null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:41:14 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: ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.ins Phases from ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.phi Native data from ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.hkl Listing output to ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.lst Phases output to ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.phs Poly-Ala trace output to ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 18257 Reflections read from file ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.phi 18257 Reflections read from file ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.hkl 18257 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000023h^2 +0.000023k^2 +0.000006l^2 +0.000000kl +0.000000hl +0.000000hk 10 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.756 = 0.300, Contrast = 0.273, Connect. = 0.688 for dens.mod. cycle 1 = 0.300, Contrast = 0.339, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.418, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.448, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.463, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.475, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.482, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.488, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.492, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.496, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1262 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 14.730 1.804 0.593 0.559 0.788 0.545 CB 1.070 B: 8 6.697 1.789 0.745 0.355 0.857 0.571 CB 1.106 C: 7 5.419 1.467 0.856 0.516 0.833 0.667 CB 0.959 5 residues pruned to eliminate duplicates D: 21 24.945 2.026 0.989 0.465 0.950 0.600 CA 1.509 6 residues pruned to eliminate duplicates E: 10 17.173 1.799 0.726 0.855 1.000 0.778 CA 1.360 F: 12 11.887 1.635 0.848 0.802 0.909 0.727 CA 1.003 G: 10 16.625 1.850 0.935 0.853 0.889 0.778 CA 1.287 9 residues pruned to eliminate duplicates H: 11 14.677 1.765 0.937 0.890 0.900 0.700 CB 1.085 12 residues pruned to eliminate duplicates I: 28 18.118 1.822 0.798 0.444 0.926 0.556 CB 1.217 J: 11 14.655 1.751 0.864 0.890 0.900 0.500 CB 1.135 11 residues pruned to eliminate duplicates K: 10 7.951 1.700 0.686 0.454 0.778 0.778 CA 1.247 8 residues pruned to eliminate duplicates L: 10 18.261 1.822 0.998 0.884 1.000 0.889 CA 1.208 11 residues pruned to eliminate duplicates M: 10 18.290 1.813 0.869 0.912 1.000 0.889 CA 1.274 10 residues pruned to eliminate duplicates N: 22 18.149 1.950 0.802 0.448 0.905 0.524 CB 1.314 22 residues pruned to eliminate duplicates O: 18 11.867 1.885 0.577 0.464 0.941 0.824 CB 1.067 P: 24 10.664 1.833 0.719 0.308 0.783 0.478 CB 1.116 24 residues pruned to eliminate duplicates Q: 21 12.550 1.730 0.425 0.527 0.950 0.500 CB 1.166 R: 28 13.577 1.848 0.532 0.422 0.852 0.593 CB 1.175 28 residues pruned to eliminate duplicates S: 8 17.268 1.970 0.982 0.894 1.000 0.857 CB 1.199 8 residues pruned to eliminate duplicates T: 12 12.724 1.944 0.429 0.636 0.909 0.636 CB 1.338 13 residues pruned to eliminate duplicates U: 27 10.458 1.783 0.681 0.288 0.808 0.538 CB 1.074 22 residues pruned to eliminate duplicates V: 17 8.560 1.674 0.618 0.369 0.875 0.500 CB 1.039 W: 13 9.362 1.873 0.571 0.339 0.750 0.500 CA 1.460 8 residues pruned to eliminate duplicates X: 25 14.948 1.959 0.851 0.386 0.875 0.667 CB 1.085 17 residues pruned to eliminate duplicates Y: 13 14.314 1.865 0.480 0.706 0.917 0.583 CB 1.354 13 residues pruned to eliminate duplicates Z: 9 6.418 1.817 0.750 0.297 0.750 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 29 13.728 1.764 0.514 0.494 0.821 0.536 CB 1.190 28 residues pruned to eliminate duplicates Z: 26 17.743 1.847 0.595 0.601 0.880 0.720 CB 1.243 26 residues pruned to eliminate duplicates Z: 13 4.472 1.652 0.276 0.335 0.667 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 27 15.375 1.822 0.322 0.585 0.923 0.654 CB 1.250 27 residues pruned to eliminate duplicates Z: 8 6.314 1.624 0.894 0.466 0.714 0.571 N 1.125 Z: 12 4.765 1.630 0.244 0.367 0.636 0.455 CB 1.284 12 residues pruned to eliminate duplicates Z: 16 19.778 1.942 0.886 0.625 0.933 0.733 CA 1.328 16 residues pruned to eliminate duplicates Z: 11 12.940 1.680 0.796 0.842 0.900 0.800 CA 1.123 11 residues pruned to eliminate duplicates Z: 25 14.414 1.784 0.320 0.591 0.917 0.708 CA 1.249 21 residues pruned to eliminate duplicates Z: 69 18.650 1.747 0.499 0.368 0.868 0.574 CB 1.146 41 residues pruned to eliminate duplicates Z: 12 5.644 1.633 0.480 0.241 0.818 0.364 CB 1.162 9 residues pruned to eliminate duplicates Z: 24 13.383 1.929 0.539 0.398 0.870 0.652 CB 1.204 24 residues pruned to eliminate duplicates Z: 15 15.279 1.830 0.839 0.671 0.929 0.714 CB 1.116 11 residues pruned to eliminate duplicates Z: 23 17.423 1.929 0.691 0.457 0.909 0.591 CB 1.309 23 residues pruned to eliminate duplicates Z: 23 15.824 1.858 1.003 0.379 0.864 0.636 CB 1.194 23 residues pruned to eliminate duplicates Z: 26 16.297 1.838 0.660 0.423 0.960 0.640 CB 1.205 26 residues pruned to eliminate duplicates Z: 11 12.765 1.819 0.446 0.807 1.000 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 22 18.588 1.846 0.732 0.440 0.952 0.476 CA 1.418 10 residues pruned to eliminate duplicates Z: 18 12.405 1.822 0.888 0.414 0.824 0.588 CB 1.162 17 residues pruned to eliminate duplicates Z: 50 22.705 1.820 0.480 0.539 0.918 0.551 CB 1.263 48 residues pruned to eliminate duplicates Z: 13 8.539 1.827 0.359 0.395 1.000 0.667 CA 1.109 13 residues pruned to eliminate duplicates Z: 7 3.996 1.750 0.026 0.578 0.833 0.667 CB 1.011 Z: 25 16.635 1.936 0.628 0.369 0.917 0.583 CB 1.352 25 residues pruned to eliminate duplicates Z: 24 14.150 1.783 0.870 0.432 0.826 0.609 CB 1.150 24 residues pruned to eliminate duplicates Z: 13 11.861 1.833 0.763 0.443 1.000 0.833 CB 1.124 13 residues pruned to eliminate duplicates Z: 12 13.731 1.853 0.533 0.666 0.909 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 7 4.370 1.461 0.135 0.629 0.833 0.833 C 1.143 Z: 9 5.091 1.693 0.387 0.374 0.750 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 23 12.664 1.777 0.308 0.608 0.909 0.773 CB 1.153 23 residues pruned to eliminate duplicates Z: 23 16.565 1.909 0.508 0.441 0.955 0.545 CB 1.366 23 residues pruned to eliminate duplicates Z: 7 9.739 1.982 0.392 0.531 0.833 0.667 CB 1.677 7 residues pruned to eliminate duplicates Z: 22 12.891 1.740 0.526 0.540 0.905 0.667 CB 1.126 23 residues pruned to eliminate duplicates Z: 22 14.897 1.939 0.646 0.421 0.857 0.476 CA 1.290 22 residues pruned to eliminate duplicates Z: 6 4.431 1.536 0.357 0.492 0.800 0.600 CA 1.198 6 residues pruned to eliminate duplicates Z: 8 13.081 1.952 0.342 0.862 1.000 1.000 CB 1.386 8 residues pruned to eliminate duplicates Z: 7 4.015 1.677 0.630 0.413 0.833 0.500 CB 0.788 7 residues pruned to eliminate duplicates Z: 26 10.816 1.761 0.522 0.332 0.800 0.400 CB 1.213 26 residues pruned to eliminate duplicates Z: 9 21.080 1.960 0.846 0.908 1.000 0.625 CB 1.462 10 residues pruned to eliminate duplicates Z: 6 10.417 1.844 0.661 0.573 1.000 0.600 CB 1.417 6 residues pruned to eliminate duplicates Z: 49 23.319 1.874 0.622 0.529 0.917 0.562 CB 1.174 49 residues pruned to eliminate duplicates Z: 7 5.041 1.385 0.584 0.799 1.000 0.667 CB 0.723 7 residues pruned to eliminate duplicates Z: 19 16.323 1.874 0.490 0.663 0.944 0.667 CA 1.256 19 residues pruned to eliminate duplicates Z: 15 11.948 1.899 0.575 0.449 0.929 0.500 CB 1.212 23 residues pruned to eliminate duplicates Z: 26 10.374 1.751 0.564 0.408 0.840 0.600 CB 0.994 26 residues pruned to eliminate duplicates Z: 16 15.643 1.881 0.618 0.608 0.867 0.733 CA 1.383 16 residues pruned to eliminate duplicates Z: 22 8.432 1.604 0.383 0.341 0.905 0.571 CB 1.089 22 residues pruned to eliminate duplicates Z: 36 15.740 1.840 0.533 0.389 0.886 0.629 CB 1.197 36 residues pruned to eliminate duplicates Z: 6 5.929 1.623 0.376 0.655 0.800 0.800 C 1.285 Z: 6 2.482 1.374 0.226 0.299 0.800 0.600 N 1.031 6 residues pruned to eliminate duplicates Z: 29 14.736 1.776 0.575 0.493 0.893 0.536 CB 1.123 29 residues pruned to eliminate duplicates Z: 6 3.250 1.415 0.553 0.389 0.800 0.600 CB 0.930 6 residues pruned to eliminate duplicates Z: 9 4.681 1.773 0.221 0.267 0.875 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 25 14.206 1.793 0.329 0.616 0.875 0.667 CB 1.246 25 residues pruned to eliminate duplicates Z: 52 18.730 1.828 0.614 0.368 0.804 0.510 CB 1.274 52 residues pruned to eliminate duplicates Z: 28 12.653 1.700 0.309 0.548 0.852 0.556 CA 1.226 28 residues pruned to eliminate duplicates Z: 14 12.489 1.901 0.706 0.452 0.923 0.615 CB 1.216 13 residues pruned to eliminate duplicates Z: 30 12.191 1.749 0.492 0.382 0.862 0.414 CB 1.141 30 residues pruned to eliminate duplicates Z: 26 12.207 1.734 0.448 0.592 0.840 0.720 CB 1.061 26 residues pruned to eliminate duplicates Z: 23 14.483 1.795 0.607 0.416 0.864 0.364 CB 1.354 23 residues pruned to eliminate duplicates Z: 6 2.056 1.551 -0.171 0.468 0.800 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 27 16.890 1.762 0.469 0.598 0.962 0.615 CB 1.212 27 residues pruned to eliminate duplicates Z: 11 11.545 1.706 0.648 0.804 0.900 0.500 CA 1.107 11 residues pruned to eliminate duplicates Z: 17 10.730 1.851 0.405 0.399 0.875 0.500 CB 1.311 17 residues pruned to eliminate duplicates Z: 27 15.786 1.842 0.426 0.588 0.885 0.500 CB 1.225 27 residues pruned to eliminate duplicates Z: 77 24.027 1.865 0.564 0.446 0.855 0.513 CB 1.168 78 residues pruned to eliminate duplicates Z: 7 6.860 1.556 0.321 0.686 0.833 0.833 CA 1.378 7 residues pruned to eliminate duplicates Z: 11 15.229 1.767 0.928 0.913 0.900 0.700 CB 1.111 11 residues pruned to eliminate duplicates Z: 9 7.586 1.744 0.270 0.414 1.000 0.500 CA 1.325 9 residues pruned to eliminate duplicates Z: 12 15.294 1.828 0.752 0.701 0.909 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 17 5.432 1.663 0.651 0.212 0.688 0.438 CB 1.010 17 residues pruned to eliminate duplicates Z: 7 6.065 1.380 0.586 0.763 1.000 0.333 CA 0.895 7 residues pruned to eliminate duplicates Z: 6 7.401 1.569 0.298 0.849 1.000 0.800 CA 1.204 6 residues pruned to eliminate duplicates Z: 9 6.484 1.644 0.757 0.597 0.750 0.625 CA 0.965 9 residues pruned to eliminate duplicates Z: 7 2.870 1.493 -0.035 0.368 0.833 0.500 O 1.124 7 residues pruned to eliminate duplicates Z: 12 5.200 1.540 0.458 0.346 0.727 0.545 CB 1.135 12 residues pruned to eliminate duplicates Z: 28 19.169 1.832 0.573 0.606 1.000 0.630 CB 1.158 28 residues pruned to eliminate duplicates Z: 39 16.204 1.774 0.467 0.462 0.842 0.474 CB 1.247 39 residues pruned to eliminate duplicates Z: 7 10.283 1.853 0.463 0.838 1.000 0.833 CB 1.157 Z: 46 13.804 1.725 0.492 0.380 0.867 0.489 CB 1.048 46 residues pruned to eliminate duplicates Z: 16 15.805 1.802 0.967 0.657 0.867 0.667 CB 1.149 10 residues pruned to eliminate duplicates Z: 23 17.517 1.828 0.750 0.461 1.000 0.591 CB 1.215 23 residues pruned to eliminate duplicates Z: 7 5.582 1.540 0.438 0.489 0.833 0.833 CB 1.248 6 residues pruned to eliminate duplicates Z: 17 5.704 1.534 0.441 0.279 0.750 0.375 CB 1.104 17 residues pruned to eliminate duplicates Z: 6 3.796 1.588 -0.048 0.680 1.000 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 11 16.799 1.725 1.050 0.915 1.000 0.800 CB 1.062 11 residues pruned to eliminate duplicates Z: 8 5.152 1.772 0.223 0.374 0.857 0.429 CB 1.199 8 residues pruned to eliminate duplicates Z: 22 11.244 1.767 0.694 0.458 0.762 0.619 CB 1.123 22 residues pruned to eliminate duplicates Z: 28 14.155 1.729 0.342 0.593 0.963 0.630 CA 1.116 28 residues pruned to eliminate duplicates Z: 8 5.514 1.638 0.113 0.696 1.000 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 7 2.726 1.420 0.369 0.594 0.833 0.500 CB 0.628 Z: 28 14.025 1.755 0.358 0.605 0.889 0.630 CB 1.154 28 residues pruned to eliminate duplicates Z: 6 4.918 1.767 -0.229 0.699 1.000 0.600 CB 1.346 Z: 16 13.948 1.942 0.628 0.478 0.933 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 6 4.876 1.549 0.048 0.614 1.000 0.600 N 1.206 Z: 6 2.212 1.284 0.739 0.100 0.800 0.200 O 0.923 Z: 6 9.969 1.684 0.554 0.861 1.000 1.000 CA 1.252 6 residues pruned to eliminate duplicates Z: 6 3.766 1.818 0.643 0.477 0.800 0.600 CB 0.722 6 residues pruned to eliminate duplicates Z: 10 14.331 1.824 0.702 0.836 1.000 0.889 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 4.820 1.448 0.820 0.569 0.800 0.400 CA 0.957 Z: 16 11.937 1.780 0.605 0.445 0.867 0.400 CB 1.317 16 residues pruned to eliminate duplicates Z: 6 3.128 1.544 -0.085 0.555 0.800 0.800 O 1.173 6 residues pruned to eliminate duplicates Z: 48 19.534 1.856 0.338 0.533 0.872 0.617 CB 1.273 48 residues pruned to eliminate duplicates Z: 6 8.431 1.702 0.486 0.822 1.000 1.000 CA 1.128 6 residues pruned to eliminate duplicates Z: 9 3.595 1.365 0.034 0.418 0.875 0.375 CB 1.121 Z: 6 3.587 1.496 -0.124 0.730 1.000 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 21 6.873 1.624 0.619 0.258 0.750 0.250 CA 1.029 21 residues pruned to eliminate duplicates Z: 25 16.708 1.782 0.467 0.637 0.958 0.625 CB 1.197 25 residues pruned to eliminate duplicates Z: 26 11.225 1.757 0.152 0.539 0.880 0.480 CB 1.214 26 residues pruned to eliminate duplicates Z: 20 10.922 1.732 0.662 0.367 0.895 0.474 CB 1.123 20 residues pruned to eliminate duplicates Z: 21 8.345 1.791 0.397 0.339 0.900 0.350 CB 0.988 21 residues pruned to eliminate duplicates Z: 6 4.742 1.587 0.018 0.612 1.000 0.600 CA 1.180 6 residues pruned to eliminate duplicates Z: 9 8.053 1.807 0.532 0.392 1.000 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 25 12.673 1.942 0.567 0.337 0.875 0.542 CB 1.161 25 residues pruned to eliminate duplicates Z: 15 6.062 1.596 0.343 0.347 0.929 0.429 CB 0.961 15 residues pruned to eliminate duplicates Z: 8 3.959 1.614 0.327 0.387 0.714 0.571 CB 1.102 8 residues pruned to eliminate duplicates Z: 36 17.154 1.891 0.530 0.511 0.886 0.514 CB 1.118 36 residues pruned to eliminate duplicates Z: 11 4.845 1.570 0.712 0.398 0.800 0.600 CB 0.793 11 residues pruned to eliminate duplicates Z: 6 2.924 1.412 -0.260 0.648 1.000 0.600 C 1.090 3 residues pruned to eliminate duplicates Z: 7 3.651 1.534 0.111 0.453 0.833 0.333 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 8.246 1.614 0.562 0.793 1.000 0.667 CB 1.033 6 residues pruned to eliminate duplicates Z: 22 14.244 1.777 0.429 0.640 0.905 0.524 CB 1.187 22 residues pruned to eliminate duplicates Z: 7 2.302 1.451 0.290 0.179 0.833 0.667 CB 0.887 Z: 6 7.256 1.668 0.520 0.627 1.000 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 10 2.460 1.434 0.599 0.163 0.667 0.333 CB 0.810 10 residues pruned to eliminate duplicates Z: 6 2.634 1.330 0.349 0.453 0.800 0.600 CA 0.861 Z: 8 7.425 1.452 0.709 0.469 1.000 0.571 CB 1.167 15 residues pruned to eliminate duplicates Z: 8 2.292 1.492 0.474 0.534 0.714 0.571 CB 0.533 Z: 8 6.989 1.720 0.544 0.744 0.857 0.857 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 2.026 1.392 0.371 0.288 0.800 0.600 N 0.753 Z: 6 5.035 1.700 0.258 0.626 1.000 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 9 7.180 1.737 0.493 0.655 0.875 0.500 CB 0.969 9 residues pruned to eliminate duplicates Z: 27 17.244 1.783 0.503 0.585 0.923 0.654 CB 1.259 27 residues pruned to eliminate duplicates Z: 15 7.449 1.599 0.437 0.379 0.929 0.571 CB 1.061 15 residues pruned to eliminate duplicates Z: 47 13.018 1.643 0.479 0.411 0.761 0.543 CB 1.140 47 residues pruned to eliminate duplicates Z: 9 4.487 1.582 0.709 0.727 0.875 0.875 CB 0.547 Z: 6 2.310 1.135 0.578 0.652 0.800 0.600 CB 0.626 Z: 28 13.806 1.852 0.652 0.329 0.852 0.556 CB 1.230 28 residues pruned to eliminate duplicates Z: 18 6.672 1.847 0.405 0.324 0.882 0.412 CB 0.857 18 residues pruned to eliminate duplicates Z: 6 3.091 1.079 0.737 0.448 1.000 0.600 CA 0.778 Z: 8 3.106 1.624 -0.049 0.355 0.857 0.286 CB 1.036 9 residues pruned to eliminate duplicates Z: 13 6.565 1.828 0.449 0.335 0.833 0.583 CB 1.028 13 residues pruned to eliminate duplicates Z: 8 5.070 1.486 0.692 0.453 0.714 0.429 CB 1.120 8 residues pruned to eliminate duplicates Z: 18 10.314 1.741 0.645 0.405 0.824 0.529 CB 1.173 18 residues pruned to eliminate duplicates 244 residues left after pruning, divided into chains as follows: A: 110 B: 28 C: 76 D: 10 E: 14 F: 6 CC for partial structure against native data = 41.29 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.306, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.362, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.432, Connect. = 0.743 for dens.mod. cycle 3 = 0.300, Contrast = 0.441, Connect. = 0.746 for dens.mod. cycle 4 = 0.300, Contrast = 0.453, Connect. = 0.750 for dens.mod. cycle 5 = 0.300, Contrast = 0.461, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.469, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.474, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.479, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.482, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1379 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.837 1.982 0.788 0.894 0.889 0.667 CA 1.354 B: 8 8.968 2.075 -0.011 0.877 0.857 0.857 CA 1.400 C: 8 20.296 2.114 0.802 0.919 1.000 1.000 CA 1.420 7 residues pruned to eliminate duplicates D: 9 19.425 2.021 0.882 0.898 0.875 0.875 CA 1.476 9 residues pruned to eliminate duplicates E: 10 16.919 1.938 0.843 0.835 0.889 0.778 CA 1.331 10 residues pruned to eliminate duplicates F: 8 17.473 2.099 0.605 0.917 1.000 1.000 CA 1.383 8 residues pruned to eliminate duplicates G: 8 15.401 2.086 0.415 0.883 1.000 0.857 CB 1.427 8 residues pruned to eliminate duplicates H: 7 9.850 1.856 0.648 0.543 1.000 0.667 CB 1.260 I: 10 16.647 1.990 0.652 0.848 0.889 0.889 CA 1.410 10 residues pruned to eliminate duplicates J: 9 11.506 1.799 0.712 0.647 1.000 0.625 CA 1.151 K: 12 13.187 1.881 0.612 0.689 0.909 0.636 CB 1.213 L: 10 7.481 1.674 0.619 0.571 0.778 0.444 CB 1.104 10 residues pruned to eliminate duplicates M: 6 10.171 2.055 0.667 0.407 1.000 0.800 CB 1.464 N: 19 13.125 1.925 0.544 0.351 0.889 0.389 CA 1.376 O: 13 9.271 1.780 0.877 0.353 0.833 0.500 CA 1.127 9 residues pruned to eliminate duplicates P: 19 7.433 1.786 0.311 0.243 0.889 0.444 CB 1.132 Q: 22 19.516 2.030 0.652 0.393 0.952 0.571 CB 1.494 R: 21 16.171 1.936 0.274 0.663 0.950 0.800 CB 1.327 S: 19 12.479 1.862 0.623 0.426 0.889 0.500 CA 1.182 19 residues pruned to eliminate duplicates T: 27 13.727 1.879 0.631 0.323 0.885 0.577 CB 1.207 6 residues pruned to eliminate duplicates U: 7 5.264 1.604 0.253 0.546 0.833 0.667 CA 1.226 V: 13 11.795 1.787 0.543 0.669 1.000 0.500 CB 1.056 13 residues pruned to eliminate duplicates W: 26 13.033 1.833 0.245 0.601 0.920 0.640 CB 1.128 26 residues pruned to eliminate duplicates X: 12 9.013 1.618 0.764 0.313 1.000 0.455 CA 1.171 11 residues pruned to eliminate duplicates Y: 42 12.198 1.671 0.350 0.330 0.854 0.366 CA 1.192 19 residues pruned to eliminate duplicates Z: 33 16.147 1.866 0.554 0.552 0.844 0.562 CB 1.109 24 residues pruned to eliminate duplicates Z: 9 18.765 2.103 0.559 0.882 1.000 0.750 CA 1.464 9 residues pruned to eliminate duplicates Z: 28 10.919 1.721 0.233 0.578 0.852 0.630 CB 1.078 28 residues pruned to eliminate duplicates Z: 9 10.265 1.827 0.532 0.676 0.875 0.875 CB 1.260 9 residues pruned to eliminate duplicates Z: 13 7.046 1.732 0.241 0.334 1.000 0.417 CA 1.134 13 residues pruned to eliminate duplicates Z: 27 14.488 1.820 0.255 0.620 0.923 0.577 CB 1.204 21 residues pruned to eliminate duplicates Z: 7 8.051 1.879 0.603 0.592 0.833 0.500 CA 1.200 Z: 6 10.282 1.741 0.439 0.791 1.000 1.000 CA 1.422 6 residues pruned to eliminate duplicates Z: 7 6.530 1.509 0.423 0.769 1.000 0.833 CB 0.978 7 residues pruned to eliminate duplicates Z: 24 12.384 1.860 0.603 0.378 0.826 0.522 CB 1.194 24 residues pruned to eliminate duplicates Z: 23 15.408 1.968 0.462 0.434 0.909 0.545 CB 1.344 23 residues pruned to eliminate duplicates Z: 15 9.650 1.704 0.264 0.449 1.000 0.643 CB 1.262 15 residues pruned to eliminate duplicates Z: 13 9.357 1.830 0.452 0.405 0.917 0.750 CB 1.226 Z: 10 13.517 1.996 0.989 0.602 0.889 0.778 CB 1.159 10 residues pruned to eliminate duplicates Z: 24 14.652 1.887 0.280 0.612 0.913 0.652 CB 1.247 24 residues pruned to eliminate duplicates Z: 10 6.890 1.684 0.285 0.606 0.889 0.667 CA 1.079 10 residues pruned to eliminate duplicates Z: 29 13.074 1.871 0.350 0.555 0.821 0.571 CB 1.128 29 residues pruned to eliminate duplicates Z: 51 17.951 1.802 0.422 0.417 0.900 0.500 CB 1.201 42 residues pruned to eliminate duplicates Z: 16 11.012 1.842 0.462 0.449 0.867 0.667 CA 1.283 16 residues pruned to eliminate duplicates Z: 9 9.751 1.952 0.220 0.732 0.875 0.250 CA 1.343 9 residues pruned to eliminate duplicates Z: 25 11.974 1.830 0.482 0.407 0.917 0.625 CB 1.084 20 residues pruned to eliminate duplicates Z: 21 8.264 1.819 0.223 0.402 0.850 0.550 CB 1.083 21 residues pruned to eliminate duplicates Z: 24 13.645 1.892 0.632 0.346 0.870 0.565 CB 1.253 25 residues pruned to eliminate duplicates Z: 35 16.808 1.879 0.489 0.507 0.824 0.529 CB 1.242 35 residues pruned to eliminate duplicates Z: 18 14.818 1.919 0.624 0.547 0.882 0.647 CA 1.248 15 residues pruned to eliminate duplicates Z: 12 10.978 1.873 0.559 0.428 1.000 0.364 CB 1.221 12 residues pruned to eliminate duplicates Z: 6 10.455 1.841 0.569 0.776 1.000 0.800 CB 1.269 6 residues pruned to eliminate duplicates Z: 9 6.548 1.752 0.190 0.666 0.875 0.875 CB 1.087 9 residues pruned to eliminate duplicates Z: 19 12.541 1.851 0.745 0.405 0.889 0.556 CB 1.138 19 residues pruned to eliminate duplicates Z: 33 17.302 1.877 0.471 0.444 0.844 0.531 CA 1.391 31 residues pruned to eliminate duplicates Z: 27 18.649 1.880 0.488 0.613 0.923 0.654 CB 1.273 27 residues pruned to eliminate duplicates Z: 25 12.284 1.796 0.367 0.405 0.833 0.542 CB 1.355 25 residues pruned to eliminate duplicates Z: 22 13.892 1.829 0.518 0.436 0.810 0.429 CB 1.440 7 residues pruned to eliminate duplicates Z: 44 14.013 1.852 0.399 0.437 0.814 0.488 CB 1.082 44 residues pruned to eliminate duplicates Z: 10 15.553 1.980 0.476 0.889 1.000 0.778 CA 1.277 10 residues pruned to eliminate duplicates Z: 24 9.499 1.761 0.546 0.347 0.826 0.565 CB 1.040 24 residues pruned to eliminate duplicates Z: 13 5.287 1.840 0.272 0.291 0.750 0.583 CB 1.098 13 residues pruned to eliminate duplicates Z: 20 15.078 1.949 0.607 0.405 0.895 0.579 CA 1.364 32 residues pruned to eliminate duplicates Z: 9 17.598 2.064 0.556 0.883 0.875 0.875 CA 1.600 9 residues pruned to eliminate duplicates Z: 20 11.009 1.849 0.107 0.588 0.842 0.526 CA 1.347 20 residues pruned to eliminate duplicates Z: 8 3.327 1.734 -0.231 0.493 0.857 0.571 CB 1.109 Z: 12 9.782 1.927 0.351 0.388 0.909 0.636 CA 1.403 12 residues pruned to eliminate duplicates Z: 24 7.993 1.648 0.464 0.261 0.783 0.565 CA 1.161 24 residues pruned to eliminate duplicates Z: 12 9.849 1.671 0.317 0.677 1.000 0.818 CA 1.147 11 residues pruned to eliminate duplicates Z: 21 12.093 1.794 0.552 0.380 0.900 0.600 CB 1.227 21 residues pruned to eliminate duplicates Z: 7 2.697 1.507 0.026 0.521 0.833 0.333 CB 0.836 Z: 18 14.003 1.762 0.707 0.447 0.882 0.471 CA 1.352 19 residues pruned to eliminate duplicates Z: 14 9.257 1.893 0.345 0.296 0.923 0.538 CA 1.372 19 residues pruned to eliminate duplicates Z: 15 15.772 1.861 0.612 0.679 0.929 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 24 14.166 1.891 0.658 0.336 0.826 0.478 CB 1.365 24 residues pruned to eliminate duplicates Z: 25 13.606 1.865 0.580 0.350 0.833 0.500 CB 1.330 25 residues pruned to eliminate duplicates Z: 7 2.673 1.566 0.267 0.444 0.667 0.667 CA 0.874 Z: 8 5.509 1.569 0.379 0.396 0.857 0.429 CA 1.253 8 residues pruned to eliminate duplicates Z: 8 7.047 1.749 0.287 0.625 0.857 0.571 CA 1.227 8 residues pruned to eliminate duplicates Z: 20 6.976 1.696 0.388 0.297 0.789 0.368 CB 1.081 20 residues pruned to eliminate duplicates Z: 30 13.636 1.791 0.572 0.423 0.862 0.586 CB 1.131 30 residues pruned to eliminate duplicates Z: 6 2.886 1.458 0.284 0.296 0.800 0.600 CB 1.083 Z: 6 8.356 1.785 0.717 0.682 1.000 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 19 13.547 1.847 0.613 0.479 1.000 0.722 CB 1.095 20 residues pruned to eliminate duplicates Z: 25 13.797 1.805 0.440 0.524 0.875 0.500 CB 1.209 25 residues pruned to eliminate duplicates Z: 25 14.003 1.803 0.418 0.634 0.917 0.583 CB 1.076 26 residues pruned to eliminate duplicates Z: 9 19.935 2.063 0.755 0.880 0.875 0.875 CA 1.612 9 residues pruned to eliminate duplicates Z: 20 8.045 1.775 0.310 0.302 0.737 0.474 CA 1.344 20 residues pruned to eliminate duplicates Z: 18 11.451 1.748 0.390 0.478 0.882 0.588 CA 1.324 18 residues pruned to eliminate duplicates Z: 11 11.605 1.755 0.462 0.791 0.900 0.900 CB 1.231 11 residues pruned to eliminate duplicates Z: 36 11.555 1.752 0.231 0.503 0.886 0.600 CB 1.020 36 residues pruned to eliminate duplicates Z: 8 3.785 1.671 0.139 0.390 0.857 0.429 CB 0.985 8 residues pruned to eliminate duplicates Z: 12 8.628 1.772 0.209 0.683 0.909 0.818 CB 1.129 12 residues pruned to eliminate duplicates Z: 27 19.164 1.889 0.508 0.602 0.962 0.577 CB 1.245 27 residues pruned to eliminate duplicates Z: 10 19.323 1.911 0.709 0.869 1.000 0.778 CA 1.441 10 residues pruned to eliminate duplicates Z: 11 8.263 1.720 0.400 0.415 0.900 0.500 CB 1.318 11 residues pruned to eliminate duplicates Z: 30 15.144 1.849 0.455 0.475 0.897 0.552 CB 1.195 30 residues pruned to eliminate duplicates Z: 33 16.344 1.861 0.394 0.391 0.938 0.438 CB 1.334 33 residues pruned to eliminate duplicates Z: 11 7.280 1.789 0.211 0.327 1.000 0.500 CA 1.286 11 residues pruned to eliminate duplicates Z: 8 6.788 1.802 0.660 0.169 0.857 0.571 O 1.496 8 residues pruned to eliminate duplicates Z: 11 5.880 1.797 0.247 0.380 0.700 0.600 CB 1.346 11 residues pruned to eliminate duplicates Z: 27 17.320 1.891 0.550 0.464 0.885 0.654 CA 1.360 27 residues pruned to eliminate duplicates Z: 22 15.623 1.879 0.774 0.359 0.905 0.571 CB 1.315 22 residues pruned to eliminate duplicates Z: 13 13.423 1.880 0.758 0.648 0.833 0.500 CB 1.225 13 residues pruned to eliminate duplicates Z: 25 11.604 1.862 0.538 0.314 0.875 0.417 CA 1.161 25 residues pruned to eliminate duplicates Z: 28 17.850 1.881 0.502 0.588 0.926 0.704 CB 1.207 28 residues pruned to eliminate duplicates Z: 36 19.266 1.973 0.542 0.392 0.914 0.457 CB 1.312 36 residues pruned to eliminate duplicates Z: 14 16.296 1.897 0.900 0.581 0.923 0.769 CB 1.257 14 residues pruned to eliminate duplicates Z: 6 5.620 1.308 0.530 0.809 1.000 0.600 C 0.959 6 residues pruned to eliminate duplicates Z: 11 11.477 1.943 0.431 0.638 0.900 0.800 CB 1.275 11 residues pruned to eliminate duplicates Z: 10 4.677 1.765 0.261 0.270 0.778 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 24 10.619 1.590 0.552 0.264 0.826 0.348 CA 1.420 24 residues pruned to eliminate duplicates Z: 15 14.558 1.980 0.552 0.501 0.929 0.643 CA 1.362 15 residues pruned to eliminate duplicates Z: 12 9.764 1.640 0.791 0.477 0.909 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 7 2.845 1.726 0.198 0.498 0.833 0.667 CB 0.676 Z: 33 15.286 1.860 0.467 0.578 0.812 0.625 CB 1.130 33 residues pruned to eliminate duplicates Z: 6 3.493 1.389 0.764 0.414 0.800 0.800 CA 0.872 6 residues pruned to eliminate duplicates Z: 12 5.832 1.531 0.469 0.486 0.818 0.455 CB 0.969 12 residues pruned to eliminate duplicates Z: 38 16.823 1.913 0.510 0.484 0.784 0.459 CB 1.241 38 residues pruned to eliminate duplicates Z: 8 4.738 1.597 0.272 0.434 0.857 0.714 CB 1.101 6 residues pruned to eliminate duplicates Z: 20 8.609 1.758 0.463 0.324 0.737 0.368 CB 1.266 21 residues pruned to eliminate duplicates Z: 19 13.829 1.820 0.607 0.595 0.833 0.722 CB 1.222 19 residues pruned to eliminate duplicates Z: 10 8.518 2.009 0.283 0.317 0.889 0.333 CA 1.517 10 residues pruned to eliminate duplicates Z: 21 15.392 1.770 0.690 0.573 0.900 0.650 CA 1.191 21 residues pruned to eliminate duplicates Z: 11 8.008 1.892 0.418 0.348 0.800 0.500 CB 1.390 11 residues pruned to eliminate duplicates Z: 9 8.153 1.831 0.374 0.575 0.750 0.375 CB 1.422 9 residues pruned to eliminate duplicates Z: 20 9.419 1.778 0.500 0.236 0.895 0.421 CB 1.229 20 residues pruned to eliminate duplicates Z: 8 21.008 2.139 0.873 0.896 1.000 1.000 CA 1.419 8 residues pruned to eliminate duplicates Z: 7 6.049 1.977 0.340 0.374 0.833 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 44 17.980 1.908 0.386 0.497 0.884 0.512 CB 1.177 44 residues pruned to eliminate duplicates Z: 6 10.981 1.878 0.434 0.780 1.000 0.800 CB 1.424 6 residues pruned to eliminate duplicates Z: 20 9.348 1.888 0.602 0.315 0.789 0.579 CB 1.101 20 residues pruned to eliminate duplicates Z: 7 4.069 1.439 0.623 0.748 0.833 0.500 CB 0.684 Z: 22 12.187 1.858 0.452 0.421 0.810 0.571 CB 1.323 22 residues pruned to eliminate duplicates Z: 7 9.549 1.767 0.541 0.620 1.000 0.833 CB 1.278 7 residues pruned to eliminate duplicates 6 1.728 1.453 0.122 0.299 0.800 0.400 CB 0.741 ? Z: 6 2.474 1.341 -0.067 0.563 0.800 0.800 CB 1.041 Z: 8 12.867 1.767 0.934 0.565 1.000 0.429 CA 1.336 8 residues pruned to eliminate duplicates Z: 7 5.199 1.641 0.402 0.376 0.833 0.333 CA 1.264 Z: 7 3.697 1.452 0.703 0.388 0.667 0.333 CA 1.031 7 residues pruned to eliminate duplicates Z: 7 2.465 1.604 -0.007 0.493 1.000 0.833 CB 0.637 7 residues pruned to eliminate duplicates Z: 36 16.028 1.806 0.523 0.471 0.914 0.571 CB 1.109 36 residues pruned to eliminate duplicates 7 1.431 1.165 0.335 0.249 0.667 0.500 CB 0.752 ? Z: 8 5.057 1.546 0.630 0.440 0.714 0.429 CB 1.130 Z: 6 4.206 1.415 0.740 0.619 0.800 0.600 CB 0.853 Z: 8 3.843 1.661 0.026 0.282 0.857 0.429 CB 1.271 8 residues pruned to eliminate duplicates Z: 15 8.906 1.832 0.372 0.444 0.929 0.643 CA 1.080 15 residues pruned to eliminate duplicates Z: 6 5.158 1.403 0.152 0.836 1.000 0.600 CA 1.069 6 residues pruned to eliminate duplicates Z: 8 9.321 1.682 0.719 0.528 1.000 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 34 13.885 1.807 0.504 0.345 0.879 0.485 CB 1.198 51 residues pruned to eliminate duplicates Z: 13 13.645 1.839 0.600 0.714 0.917 0.667 CB 1.203 13 residues pruned to eliminate duplicates 6 1.732 1.434 0.318 0.293 0.600 0.400 N 0.861 ? Z: 29 16.441 1.875 0.470 0.577 0.893 0.607 CB 1.172 29 residues pruned to eliminate duplicates Z: 6 2.266 1.170 0.467 0.366 0.800 0.600 CB 0.852 Z: 6 2.797 1.389 0.112 0.510 0.800 0.600 N 1.002 Z: 10 7.169 1.815 0.628 0.303 0.778 0.333 CA 1.294 10 residues pruned to eliminate duplicates Z: 6 3.778 1.622 0.199 0.366 0.800 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 11 6.175 1.736 0.611 0.482 0.700 0.600 CB 1.015 11 residues pruned to eliminate duplicates Z: 13 14.089 1.853 0.512 0.647 1.000 0.750 CB 1.266 13 residues pruned to eliminate duplicates Z: 9 7.170 1.753 0.314 0.581 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 50 19.976 1.925 0.440 0.496 0.837 0.551 CB 1.235 50 residues pruned to eliminate duplicates Z: 35 11.365 1.709 0.543 0.331 0.824 0.559 CB 1.080 35 residues pruned to eliminate duplicates Z: 13 18.753 2.019 0.657 0.748 1.000 0.417 CB 1.297 13 residues pruned to eliminate duplicates Z: 10 8.834 1.653 0.668 0.648 0.889 0.667 CB 1.047 10 residues pruned to eliminate duplicates Z: 22 15.597 1.851 0.390 0.615 0.905 0.619 CA 1.311 22 residues pruned to eliminate duplicates Z: 7 4.449 1.501 0.397 0.694 0.833 0.833 CB 0.870 7 residues pruned to eliminate duplicates Z: 14 8.788 1.873 0.222 0.589 0.846 0.615 CB 1.156 14 residues pruned to eliminate duplicates Z: 29 10.868 1.762 0.495 0.332 0.750 0.464 CB 1.249 29 residues pruned to eliminate duplicates Z: 11 4.995 1.515 0.341 0.460 0.900 0.500 CB 0.900 Z: 51 13.533 1.725 0.515 0.289 0.800 0.480 CB 1.160 51 residues pruned to eliminate duplicates Z: 26 17.460 1.929 0.613 0.426 0.920 0.600 CB 1.318 26 residues pruned to eliminate duplicates Z: 15 6.286 1.723 0.285 0.445 0.857 0.357 CB 0.936 15 residues pruned to eliminate duplicates Z: 18 11.298 1.697 0.507 0.506 0.882 0.529 CA 1.207 Z: 9 10.916 1.754 0.299 0.877 1.000 0.875 CA 1.230 9 residues pruned to eliminate duplicates Z: 7 5.031 1.696 -0.096 0.678 1.000 0.833 N 1.136 7 residues pruned to eliminate duplicates Z: 29 15.516 1.863 0.568 0.421 0.821 0.429 CB 1.327 29 residues pruned to eliminate duplicates Z: 7 4.515 1.410 0.816 0.641 0.833 0.667 CB 0.757 Z: 41 18.458 1.752 0.459 0.495 0.875 0.525 CB 1.311 59 residues pruned to eliminate duplicates Z: 9 5.503 1.644 0.434 0.400 0.875 0.375 CB 1.049 Using tripeptides from previous cycle as seeds Z: 26 12.037 1.808 0.276 0.563 0.880 0.520 CB 1.115 26 residues pruned to eliminate duplicates Z: 15 10.860 1.735 0.382 0.575 0.929 0.714 CB 1.213 15 residues pruned to eliminate duplicates Z: 6 2.504 1.520 0.302 0.416 0.800 0.800 CA 0.772 6 residues pruned to eliminate duplicates Z: 21 12.080 1.857 0.192 0.608 0.950 0.750 CB 1.160 21 residues pruned to eliminate duplicates Z: 12 12.373 1.880 0.410 0.685 0.909 0.636 CA 1.305 12 residues pruned to eliminate duplicates Z: 24 14.426 1.872 0.305 0.648 0.870 0.652 CB 1.233 24 residues pruned to eliminate duplicates Z: 23 13.501 1.791 0.272 0.572 0.909 0.545 CB 1.297 23 residues pruned to eliminate duplicates Z: 15 12.188 1.896 0.330 0.597 0.929 0.500 CB 1.268 15 residues pruned to eliminate duplicates Z: 25 15.099 1.869 0.309 0.646 0.875 0.708 CB 1.256 25 residues pruned to eliminate duplicates Z: 7 3.655 1.746 0.357 0.346 0.667 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 22 14.131 1.870 0.258 0.629 0.905 0.667 CB 1.283 22 residues pruned to eliminate duplicates Z: 43 19.291 1.845 0.541 0.429 0.905 0.595 CB 1.245 43 residues pruned to eliminate duplicates Z: 25 16.383 1.896 0.283 0.622 0.917 0.667 CB 1.337 25 residues pruned to eliminate duplicates Z: 45 13.852 1.796 0.225 0.487 0.864 0.545 CB 1.114 47 residues pruned to eliminate duplicates Z: 9 5.913 1.317 0.912 0.461 0.750 0.250 O 1.152 9 residues pruned to eliminate duplicates Z: 26 13.280 1.802 0.335 0.576 0.880 0.600 CB 1.166 26 residues pruned to eliminate duplicates Z: 49 21.677 1.864 0.385 0.503 0.938 0.479 CB 1.289 49 residues pruned to eliminate duplicates Z: 49 22.055 1.832 0.357 0.534 0.938 0.542 CA 1.320 49 residues pruned to eliminate duplicates Z: 49 21.049 1.866 0.454 0.515 0.875 0.521 CB 1.261 49 residues pruned to eliminate duplicates Z: 27 14.198 1.825 0.280 0.621 0.846 0.577 CA 1.256 27 residues pruned to eliminate duplicates Z: 32 17.426 1.899 0.366 0.572 0.935 0.484 CB 1.203 32 residues pruned to eliminate duplicates Z: 47 21.381 1.886 0.409 0.522 0.891 0.630 CB 1.303 47 residues pruned to eliminate duplicates Z: 18 9.993 1.658 0.705 0.298 0.882 0.353 CB 1.217 18 residues pruned to eliminate duplicates Z: 48 22.980 1.864 0.459 0.528 0.915 0.468 CB 1.311 48 residues pruned to eliminate duplicates Z: 23 17.458 1.807 0.644 0.477 0.955 0.682 CB 1.343 23 residues pruned to eliminate duplicates Z: 22 15.377 1.895 0.561 0.437 0.857 0.571 CA 1.413 22 residues pruned to eliminate duplicates Z: 22 15.384 1.884 0.360 0.450 0.952 0.571 CA 1.448 22 residues pruned to eliminate duplicates Z: 45 18.210 1.814 0.382 0.500 0.886 0.500 CB 1.236 45 residues pruned to eliminate duplicates Z: 52 21.838 1.812 0.443 0.477 0.922 0.549 CB 1.300 52 residues pruned to eliminate duplicates Z: 21 13.534 1.921 0.629 0.391 0.800 0.550 CA 1.356 21 residues pruned to eliminate duplicates Z: 22 16.928 1.916 0.539 0.422 0.952 0.524 CB 1.426 22 residues pruned to eliminate duplicates Z: 37 13.467 1.886 0.416 0.296 0.861 0.472 CB 1.226 37 residues pruned to eliminate duplicates Z: 20 11.895 1.695 0.655 0.367 0.895 0.474 CA 1.254 Z: 6 4.367 1.969 0.255 0.424 0.800 0.800 CA 1.070 6 residues pruned to eliminate duplicates Z: 22 16.409 1.899 0.583 0.439 0.905 0.476 CA 1.403 42 residues pruned to eliminate duplicates Z: 23 15.907 1.849 0.587 0.437 0.909 0.500 CB 1.357 23 residues pruned to eliminate duplicates Z: 22 13.590 1.872 0.585 0.386 0.905 0.571 CA 1.248 22 residues pruned to eliminate duplicates Z: 47 16.729 1.835 0.451 0.329 0.870 0.500 CA 1.285 47 residues pruned to eliminate duplicates Z: 44 21.015 1.895 0.546 0.419 0.907 0.605 CB 1.313 44 residues pruned to eliminate duplicates Z: 25 14.452 1.860 0.678 0.390 0.917 0.542 CB 1.159 25 residues pruned to eliminate duplicates Z: 22 10.977 1.824 0.405 0.412 0.905 0.571 CB 1.132 22 residues pruned to eliminate duplicates Z: 28 11.991 1.825 0.594 0.279 0.852 0.407 CB 1.196 28 residues pruned to eliminate duplicates Z: 24 12.929 1.894 0.477 0.327 0.913 0.478 CA 1.275 24 residues pruned to eliminate duplicates Z: 29 11.478 1.804 0.599 0.295 0.857 0.536 CB 1.104 29 residues pruned to eliminate duplicates Z: 19 13.055 1.934 0.643 0.328 0.944 0.500 CB 1.239 19 residues pruned to eliminate duplicates Z: 28 10.663 1.849 0.543 0.323 0.778 0.444 CB 1.124 28 residues pruned to eliminate duplicates Z: 21 11.848 1.910 0.443 0.289 0.950 0.500 CB 1.283 21 residues pruned to eliminate duplicates Z: 22 12.297 1.894 0.543 0.318 0.952 0.333 CB 1.179 22 residues pruned to eliminate duplicates Z: 21 11.492 1.829 0.598 0.358 0.900 0.600 CB 1.138 21 residues pruned to eliminate duplicates Z: 21 12.852 1.927 0.612 0.309 0.900 0.450 CB 1.270 21 residues pruned to eliminate duplicates Z: 16 9.596 1.931 0.522 0.356 0.933 0.533 CB 1.056 16 residues pruned to eliminate duplicates Z: 29 10.461 1.769 0.568 0.281 0.821 0.536 CB 1.112 29 residues pruned to eliminate duplicates Z: 28 11.787 1.840 0.530 0.317 0.815 0.444 CB 1.210 28 residues pruned to eliminate duplicates Z: 36 12.062 1.790 0.610 0.268 0.800 0.457 CB 1.151 36 residues pruned to eliminate duplicates Z: 21 9.468 1.842 0.487 0.313 0.900 0.550 CB 1.056 21 residues pruned to eliminate duplicates Z: 24 11.663 1.795 0.622 0.261 0.826 0.435 CB 1.329 24 residues pruned to eliminate duplicates Z: 19 12.401 1.845 0.603 0.326 0.889 0.556 CB 1.345 19 residues pruned to eliminate duplicates Z: 19 11.451 1.877 0.484 0.352 0.889 0.556 CB 1.279 19 residues pruned to eliminate duplicates Z: 8 9.955 1.892 0.477 0.422 1.000 0.571 CA 1.461 8 residues pruned to eliminate duplicates Z: 24 14.967 1.875 0.613 0.411 0.957 0.522 CB 1.184 24 residues pruned to eliminate duplicates Z: 24 13.584 1.905 0.544 0.364 0.870 0.478 CB 1.281 24 residues pruned to eliminate duplicates Z: 45 14.517 1.758 0.599 0.339 0.818 0.455 CB 1.133 45 residues pruned to eliminate duplicates Z: 28 11.241 1.828 0.571 0.315 0.815 0.519 CB 1.134 28 residues pruned to eliminate duplicates Z: 27 11.357 1.807 0.636 0.321 0.846 0.615 CB 1.085 27 residues pruned to eliminate duplicates Z: 10 4.116 1.631 0.781 0.265 0.667 0.444 CB 0.926 Z: 6 3.688 1.410 0.422 0.408 0.800 0.600 N 1.133 6 residues pruned to eliminate duplicates Z: 18 8.922 1.790 0.292 0.391 0.824 0.471 CB 1.275 18 residues pruned to eliminate duplicates Z: 34 13.303 1.790 0.329 0.433 0.818 0.485 CB 1.275 34 residues pruned to eliminate duplicates Z: 28 14.213 1.843 0.291 0.483 0.926 0.556 CB 1.262 28 residues pruned to eliminate duplicates Z: 33 13.198 1.813 0.348 0.428 0.875 0.531 CB 1.176 33 residues pruned to eliminate duplicates Z: 21 8.775 1.838 0.186 0.387 0.850 0.450 CB 1.194 21 residues pruned to eliminate duplicates Z: 33 13.076 1.822 0.389 0.403 0.844 0.469 CB 1.199 33 residues pruned to eliminate duplicates Z: 29 16.529 1.894 0.454 0.497 0.857 0.643 CA 1.327 29 residues pruned to eliminate duplicates Z: 36 11.220 1.805 0.371 0.381 0.829 0.429 CB 1.050 46 residues pruned to eliminate duplicates Z: 20 8.755 1.822 0.226 0.383 0.842 0.474 CA 1.210 20 residues pruned to eliminate duplicates Z: 20 10.086 1.803 0.290 0.399 0.947 0.579 CA 1.169 20 residues pruned to eliminate duplicates Z: 27 10.651 1.867 0.251 0.403 0.808 0.462 CB 1.227 27 residues pruned to eliminate duplicates Z: 17 8.731 1.776 0.462 0.391 0.875 0.438 CA 1.078 17 residues pruned to eliminate duplicates Z: 17 8.278 1.805 0.342 0.361 0.938 0.438 CA 1.059 17 residues pruned to eliminate duplicates Z: 11 6.760 1.831 0.287 0.303 0.900 0.400 CA 1.256 11 residues pruned to eliminate duplicates Z: 16 10.338 1.822 0.501 0.483 0.867 0.600 CA 1.146 16 residues pruned to eliminate duplicates Z: 14 9.635 1.862 0.297 0.461 1.000 0.692 CB 1.151 14 residues pruned to eliminate duplicates Z: 20 10.224 1.767 0.472 0.342 0.842 0.526 CB 1.271 20 residues pruned to eliminate duplicates Z: 21 11.185 1.783 0.520 0.389 0.800 0.450 CB 1.297 21 residues pruned to eliminate duplicates Z: 33 14.683 1.788 0.483 0.444 0.906 0.656 CB 1.144 33 residues pruned to eliminate duplicates Z: 27 8.636 1.782 0.384 0.281 0.846 0.462 CB 1.040 27 residues pruned to eliminate duplicates Z: 20 8.124 1.761 0.506 0.315 0.789 0.526 CA 1.092 20 residues pruned to eliminate duplicates Z: 16 10.671 1.852 0.477 0.370 0.867 0.600 CA 1.336 16 residues pruned to eliminate duplicates Z: 42 15.713 1.826 0.432 0.400 0.902 0.561 CB 1.156 42 residues pruned to eliminate duplicates Z: 8 3.592 1.508 1.061 0.264 0.714 0.429 CB 0.800 8 residues pruned to eliminate duplicates Z: 22 12.026 1.695 0.728 0.380 0.857 0.619 CB 1.187 22 residues pruned to eliminate duplicates Z: 10 2.899 1.504 0.762 0.170 0.667 0.333 CB 0.816 10 residues pruned to eliminate duplicates Z: 15 7.239 1.671 0.566 0.400 0.714 0.500 CA 1.151 15 residues pruned to eliminate duplicates Z: 15 15.334 2.021 0.535 0.441 0.929 0.500 CB 1.513 16 residues pruned to eliminate duplicates Z: 7 3.578 1.612 0.225 0.383 0.833 0.167 CB 1.005 7 residues pruned to eliminate duplicates Z: 23 15.062 1.838 0.610 0.420 0.909 0.409 CB 1.297 32 residues pruned to eliminate duplicates Z: 17 9.482 1.966 0.474 0.326 0.750 0.375 CA 1.320 17 residues pruned to eliminate duplicates Z: 17 9.954 1.944 0.532 0.348 0.812 0.438 CA 1.212 17 residues pruned to eliminate duplicates Z: 14 7.312 1.876 0.539 0.152 0.846 0.154 CB 1.274 14 residues pruned to eliminate duplicates Z: 18 10.971 1.930 0.544 0.359 0.824 0.471 CA 1.262 18 residues pruned to eliminate duplicates Z: 25 17.109 1.893 0.772 0.408 0.833 0.417 CB 1.377 25 residues pruned to eliminate duplicates Z: 16 12.955 2.014 0.648 0.369 0.867 0.333 CA 1.338 16 residues pruned to eliminate duplicates Z: 17 12.574 1.902 0.519 0.437 0.938 0.500 CA 1.239 17 residues pruned to eliminate duplicates Z: 21 10.523 1.911 0.622 0.295 0.800 0.350 CA 1.193 21 residues pruned to eliminate duplicates Z: 9 5.291 1.747 0.538 0.222 0.875 0.375 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 5.396 1.846 0.533 0.237 0.750 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 17 11.655 1.873 0.483 0.451 0.875 0.625 CB 1.260 17 residues pruned to eliminate duplicates Z: 16 11.393 1.863 0.450 0.379 0.867 0.400 CA 1.429 16 residues pruned to eliminate duplicates Z: 12 5.371 1.743 0.471 0.150 0.727 0.455 CA 1.337 12 residues pruned to eliminate duplicates Z: 16 11.084 1.851 0.677 0.501 0.933 0.533 CB 0.987 16 residues pruned to eliminate duplicates Z: 8 8.067 1.861 0.518 0.528 0.857 0.571 CA 1.225 8 residues pruned to eliminate duplicates Z: 15 15.365 1.891 0.553 0.612 0.929 0.571 CB 1.354 15 residues pruned to eliminate duplicates Z: 20 11.534 1.736 0.620 0.466 0.842 0.579 CB 1.157 20 residues pruned to eliminate duplicates Z: 10 10.638 1.971 0.601 0.514 0.889 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 8 5.886 1.642 0.430 0.408 0.857 0.286 CA 1.218 8 residues pruned to eliminate duplicates Z: 14 9.561 1.820 0.414 0.384 0.923 0.538 CB 1.262 14 residues pruned to eliminate duplicates Z: 30 14.727 1.894 0.412 0.567 0.828 0.621 CB 1.157 30 residues pruned to eliminate duplicates Z: 14 9.860 1.823 0.814 0.579 0.769 0.462 CB 0.996 14 residues pruned to eliminate duplicates Z: 27 15.506 1.937 0.408 0.582 0.846 0.577 CB 1.217 27 residues pruned to eliminate duplicates Z: 15 9.956 1.764 0.493 0.519 0.857 0.357 CB 1.157 15 residues pruned to eliminate duplicates Z: 27 17.974 1.882 0.495 0.619 0.885 0.692 CB 1.265 27 residues pruned to eliminate duplicates Z: 12 16.767 1.985 0.660 0.711 1.000 0.818 CB 1.267 12 residues pruned to eliminate duplicates Z: 30 17.082 1.873 0.480 0.559 0.862 0.552 CB 1.253 30 residues pruned to eliminate duplicates Z: 36 18.104 1.896 0.554 0.508 0.829 0.514 CB 1.244 36 residues pruned to eliminate duplicates Z: 53 23.780 1.945 0.449 0.489 0.904 0.538 CB 1.309 53 residues pruned to eliminate duplicates Z: 28 17.698 1.880 0.548 0.580 0.852 0.667 CB 1.272 28 residues pruned to eliminate duplicates Z: 28 18.195 1.890 0.483 0.576 0.963 0.630 CB 1.206 28 residues pruned to eliminate duplicates Z: 32 17.380 1.983 0.517 0.466 0.903 0.613 CB 1.189 32 residues pruned to eliminate duplicates Z: 27 20.275 1.902 0.463 0.628 1.000 0.615 CB 1.266 27 residues pruned to eliminate duplicates Z: 16 13.776 1.908 0.357 0.592 1.000 0.667 CB 1.258 16 residues pruned to eliminate duplicates Z: 56 22.714 1.899 0.459 0.482 0.873 0.491 CB 1.289 56 residues pruned to eliminate duplicates Z: 34 12.794 1.813 0.418 0.498 0.788 0.485 CB 1.102 34 residues pruned to eliminate duplicates Z: 37 17.183 1.824 0.571 0.523 0.833 0.528 CB 1.172 37 residues pruned to eliminate duplicates Z: 28 16.655 1.880 0.433 0.578 0.926 0.519 CB 1.192 28 residues pruned to eliminate duplicates Z: 79 30.652 1.946 0.599 0.464 0.910 0.628 CB 1.270 79 residues pruned to eliminate duplicates Z: 27 21.461 1.925 0.600 0.614 0.962 0.692 CB 1.276 27 residues pruned to eliminate duplicates Z: 36 18.075 1.810 0.668 0.524 0.914 0.571 CB 1.080 36 residues pruned to eliminate duplicates Z: 47 18.471 1.850 0.447 0.447 0.826 0.500 CB 1.300 47 residues pruned to eliminate duplicates Z: 28 16.331 1.894 0.443 0.565 0.889 0.593 CB 1.214 28 residues pruned to eliminate duplicates Z: 34 14.536 1.911 0.350 0.454 0.909 0.485 CB 1.130 34 residues pruned to eliminate duplicates Z: 27 18.786 1.894 0.480 0.624 0.923 0.654 CB 1.268 27 residues pruned to eliminate duplicates Z: 40 19.269 1.901 0.590 0.468 0.872 0.487 CB 1.210 40 residues pruned to eliminate duplicates Z: 53 24.159 1.933 0.478 0.502 0.942 0.635 CB 1.242 53 residues pruned to eliminate duplicates Z: 22 15.054 1.973 0.571 0.388 0.857 0.429 CA 1.392 22 residues pruned to eliminate duplicates Z: 22 16.781 1.953 0.568 0.402 0.905 0.476 CB 1.466 22 residues pruned to eliminate duplicates Z: 17 11.358 1.973 0.606 0.362 0.938 0.562 CB 1.109 17 residues pruned to eliminate duplicates Z: 17 6.289 1.816 0.246 0.324 0.812 0.500 CB 1.037 17 residues pruned to eliminate duplicates Z: 17 10.547 1.913 0.582 0.331 0.938 0.500 CB 1.118 17 residues pruned to eliminate duplicates Z: 27 18.747 1.977 0.651 0.427 0.885 0.346 CA 1.374 27 residues pruned to eliminate duplicates Z: 44 16.802 1.888 0.496 0.479 0.860 0.488 CB 1.077 44 residues pruned to eliminate duplicates Z: 18 10.198 1.934 0.506 0.366 0.882 0.412 CB 1.112 18 residues pruned to eliminate duplicates Z: 52 24.298 1.915 0.472 0.505 0.941 0.549 CB 1.277 52 residues pruned to eliminate duplicates Z: 27 17.542 1.968 0.569 0.416 0.885 0.385 CB 1.375 27 residues pruned to eliminate duplicates Z: 11 5.726 1.820 0.618 0.402 0.700 0.300 CA 0.973 11 residues pruned to eliminate duplicates Z: 16 6.536 1.727 0.441 0.355 0.733 0.333 CB 1.081 16 residues pruned to eliminate duplicates Z: 33 19.436 1.955 0.521 0.419 0.875 0.375 CA 1.437 33 residues pruned to eliminate duplicates Z: 36 17.241 1.949 0.346 0.387 0.943 0.429 CB 1.328 36 residues pruned to eliminate duplicates Z: 23 17.909 1.946 0.500 0.439 0.955 0.591 CB 1.459 23 residues pruned to eliminate duplicates Z: 27 15.631 1.931 0.560 0.413 0.846 0.462 CA 1.317 27 residues pruned to eliminate duplicates Z: 29 17.475 1.955 0.425 0.387 0.893 0.500 CA 1.497 29 residues pruned to eliminate duplicates Z: 53 21.750 1.931 0.558 0.375 0.885 0.481 CB 1.296 53 residues pruned to eliminate duplicates Z: 16 8.055 1.823 0.395 0.406 0.733 0.467 CA 1.231 16 residues pruned to eliminate duplicates Z: 57 23.047 1.919 0.510 0.481 0.839 0.589 CB 1.291 57 residues pruned to eliminate duplicates Z: 49 22.648 1.973 0.582 0.417 0.875 0.542 CB 1.306 49 residues pruned to eliminate duplicates Z: 26 18.569 1.991 0.669 0.421 0.840 0.560 CA 1.445 26 residues pruned to eliminate duplicates Z: 24 18.654 2.019 0.506 0.458 0.957 0.522 CB 1.396 24 residues pruned to eliminate duplicates Z: 17 12.721 1.945 0.645 0.432 0.875 0.562 CB 1.219 17 residues pruned to eliminate duplicates Z: 44 23.367 1.996 0.581 0.407 0.907 0.558 CB 1.373 44 residues pruned to eliminate duplicates Z: 36 17.577 1.970 0.386 0.394 0.914 0.514 CB 1.330 36 residues pruned to eliminate duplicates Z: 41 17.103 1.879 0.497 0.349 0.875 0.500 CB 1.294 41 residues pruned to eliminate duplicates Z: 17 11.903 1.951 0.486 0.440 0.938 0.562 CB 1.164 17 residues pruned to eliminate duplicates Z: 26 15.755 1.925 0.653 0.341 0.920 0.600 CB 1.280 26 residues pruned to eliminate duplicates Z: 13 8.740 1.968 0.688 0.306 0.833 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 44 18.528 1.950 0.401 0.380 0.907 0.465 CB 1.295 44 residues pruned to eliminate duplicates Z: 22 12.991 1.898 0.564 0.331 0.857 0.381 CB 1.341 22 residues pruned to eliminate duplicates Z: 65 24.286 1.961 0.494 0.425 0.906 0.594 CB 1.237 65 residues pruned to eliminate duplicates Z: 29 14.475 1.856 0.600 0.327 0.893 0.571 CB 1.248 29 residues pruned to eliminate duplicates Z: 27 12.040 1.886 0.531 0.290 0.846 0.423 CB 1.223 27 residues pruned to eliminate duplicates Z: 27 14.109 1.876 0.600 0.325 0.923 0.500 CB 1.211 27 residues pruned to eliminate duplicates Z: 76 23.277 1.915 0.396 0.406 0.920 0.453 CB 1.206 76 residues pruned to eliminate duplicates Z: 35 17.862 1.934 0.533 0.377 0.912 0.588 CB 1.292 35 residues pruned to eliminate duplicates Z: 31 16.772 1.940 0.494 0.428 0.900 0.600 CB 1.265 31 residues pruned to eliminate duplicates Z: 24 13.943 1.858 0.604 0.435 0.913 0.652 CB 1.142 24 residues pruned to eliminate duplicates Z: 12 9.630 1.994 0.532 0.389 0.818 0.545 CB 1.307 12 residues pruned to eliminate duplicates Z: 40 15.509 1.868 0.520 0.389 0.795 0.538 CB 1.238 40 residues pruned to eliminate duplicates Z: 25 13.175 1.908 0.623 0.370 0.792 0.500 CB 1.261 25 residues pruned to eliminate duplicates Z: 29 13.436 1.863 0.609 0.386 0.857 0.571 CB 1.115 29 residues pruned to eliminate duplicates Z: 75 27.029 1.950 0.475 0.472 0.892 0.608 CB 1.260 75 residues pruned to eliminate duplicates Z: 15 9.578 1.858 0.637 0.262 0.786 0.500 CB 1.406 15 residues pruned to eliminate duplicates Z: 27 14.835 1.846 0.624 0.393 0.846 0.615 CB 1.284 27 residues pruned to eliminate duplicates Z: 11 15.356 1.895 0.724 0.786 0.900 0.600 CA 1.285 9 residues pruned to eliminate duplicates Z: 9 19.949 2.056 0.641 0.890 1.000 0.875 CA 1.504 11 residues pruned to eliminate duplicates Z: 9 18.333 2.070 0.661 0.895 0.875 0.750 CA 1.545 9 residues pruned to eliminate duplicates Z: 9 20.004 2.078 0.740 0.894 0.875 0.875 CA 1.604 9 residues pruned to eliminate duplicates Z: 9 10.411 1.860 0.477 0.771 0.875 0.625 CA 1.205 9 residues pruned to eliminate duplicates Z: 15 12.895 1.757 0.744 0.559 0.786 0.571 CA 1.352 15 residues pruned to eliminate duplicates Z: 12 15.728 1.887 0.687 0.763 0.909 0.545 CA 1.298 12 residues pruned to eliminate duplicates Z: 13 12.539 1.794 0.573 0.706 0.833 0.667 CA 1.277 13 residues pruned to eliminate duplicates Z: 14 13.440 1.936 0.610 0.677 0.769 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 13 18.813 2.075 0.677 0.720 0.917 0.750 CB 1.395 13 residues pruned to eliminate duplicates Z: 20 15.783 1.884 0.504 0.571 0.895 0.684 CB 1.333 20 residues pruned to eliminate duplicates Z: 14 17.322 1.955 0.551 0.696 1.000 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 22 14.078 1.773 0.554 0.532 0.857 0.571 CB 1.260 22 residues pruned to eliminate duplicates Z: 14 17.556 2.036 0.419 0.674 1.000 0.615 CB 1.435 14 residues pruned to eliminate duplicates Z: 14 17.541 2.008 0.501 0.673 1.000 0.615 CB 1.376 14 residues pruned to eliminate duplicates Z: 18 15.550 1.827 0.474 0.599 0.941 0.706 CB 1.353 18 residues pruned to eliminate duplicates Z: 17 16.363 1.924 0.586 0.604 0.875 0.562 CA 1.388 17 residues pruned to eliminate duplicates Z: 18 15.288 1.928 0.514 0.590 0.882 0.471 CB 1.320 18 residues pruned to eliminate duplicates Z: 16 18.268 1.825 0.777 0.627 1.000 0.733 CB 1.290 16 residues pruned to eliminate duplicates Z: 8 6.542 1.577 0.410 0.544 0.857 0.429 CA 1.243 8 residues pruned to eliminate duplicates Z: 21 11.552 1.777 0.329 0.389 1.000 0.550 CB 1.231 21 residues pruned to eliminate duplicates Z: 12 10.993 1.933 0.373 0.517 0.909 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 8 7.757 1.782 0.774 0.567 0.714 0.714 CA 1.218 8 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 184 B: 19 C: 9 CC for partial structure against native data = 35.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.323, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.378, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.444, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.451, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.468, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.474, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.479, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.483, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.487, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1447 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 17.094 1.951 0.519 0.881 0.900 0.900 CA 1.468 B: 10 14.293 1.779 0.572 0.808 1.000 0.667 CA 1.302 C: 11 11.729 1.808 0.399 0.800 1.000 0.700 CA 1.128 11 residues pruned to eliminate duplicates D: 7 13.672 2.158 0.146 0.897 1.000 1.000 CA 1.616 7 residues pruned to eliminate duplicates E: 16 10.218 1.948 0.195 0.595 0.733 0.600 CB 1.411 F: 21 10.775 1.828 0.480 0.396 0.850 0.600 CB 1.169 G: 27 17.454 1.936 0.434 0.645 0.885 0.692 CB 1.217 H: 32 15.680 1.851 0.449 0.546 0.839 0.548 CB 1.197 32 residues pruned to eliminate duplicates I: 26 15.559 1.880 0.285 0.625 0.880 0.560 CA 1.301 16 residues pruned to eliminate duplicates J: 16 10.367 1.834 0.389 0.374 0.867 0.600 CB 1.388 K: 27 9.601 1.759 0.377 0.321 0.885 0.577 CB 1.070 L: 11 10.759 1.670 0.677 0.571 1.000 0.600 CB 1.135 M: 16 14.778 1.920 0.792 0.409 0.867 0.600 CB 1.408 16 residues pruned to eliminate duplicates N: 8 16.660 1.902 0.796 0.899 1.000 0.857 CA 1.317 7 residues pruned to eliminate duplicates O: 11 6.982 1.703 0.091 0.788 0.900 0.800 CA 1.025 11 residues pruned to eliminate duplicates P: 13 10.527 1.956 0.279 0.459 1.000 0.667 CA 1.266 13 residues pruned to eliminate duplicates Q: 31 18.494 1.897 0.631 0.481 0.867 0.567 CB 1.283 7 residues pruned to eliminate duplicates R: 9 16.062 1.915 0.784 0.870 1.000 0.750 CB 1.214 9 residues pruned to eliminate duplicates S: 6 2.893 1.715 0.699 0.382 0.400 0.400 C 1.260 6 residues pruned to eliminate duplicates T: 16 15.210 1.999 0.654 0.455 0.867 0.667 CA 1.435 16 residues pruned to eliminate duplicates U: 11 10.845 1.711 0.428 0.739 0.900 0.600 CA 1.259 11 residues pruned to eliminate duplicates V: 29 17.025 1.976 0.635 0.399 0.786 0.464 CB 1.411 15 residues pruned to eliminate duplicates W: 15 9.645 1.805 0.701 0.295 0.786 0.500 CB 1.344 15 residues pruned to eliminate duplicates X: 18 8.998 1.902 0.386 0.350 0.706 0.529 CA 1.380 10 residues pruned to eliminate duplicates Y: 12 6.843 2.014 0.549 0.270 0.727 0.364 CB 1.180 12 residues pruned to eliminate duplicates Z: 28 13.431 1.877 0.205 0.468 0.926 0.519 CB 1.274 16 residues pruned to eliminate duplicates Z: 7 3.658 1.682 0.391 0.443 0.833 0.667 CB 0.812 Z: 11 10.133 1.945 0.511 0.369 1.000 0.400 CB 1.254 11 residues pruned to eliminate duplicates Z: 42 17.385 1.863 0.511 0.426 0.854 0.561 CB 1.220 42 residues pruned to eliminate duplicates Z: 6 4.644 1.713 0.298 0.650 0.800 0.800 CA 1.015 6 residues pruned to eliminate duplicates Z: 38 21.600 1.995 0.584 0.543 0.865 0.595 CB 1.246 39 residues pruned to eliminate duplicates Z: 26 11.230 1.801 0.462 0.352 0.880 0.440 CB 1.138 27 residues pruned to eliminate duplicates Z: 23 14.677 1.885 0.588 0.358 0.955 0.500 CA 1.277 26 residues pruned to eliminate duplicates Z: 12 6.228 1.679 0.491 0.315 0.818 0.273 CB 1.125 12 residues pruned to eliminate duplicates Z: 21 12.310 1.978 0.476 0.385 0.750 0.450 CB 1.420 21 residues pruned to eliminate duplicates Z: 22 12.031 1.697 0.560 0.393 0.857 0.571 CB 1.294 16 residues pruned to eliminate duplicates Z: 6 3.913 1.815 -0.374 0.555 1.000 0.600 CA 1.460 Z: 10 15.827 1.894 0.545 0.901 0.889 0.556 CA 1.447 11 residues pruned to eliminate duplicates Z: 16 10.888 1.895 0.453 0.387 0.867 0.600 CA 1.328 16 residues pruned to eliminate duplicates Z: 15 11.329 1.937 0.387 0.483 0.857 0.643 CB 1.337 15 residues pruned to eliminate duplicates Z: 6 6.084 1.587 0.852 0.429 0.800 0.600 CB 1.244 Z: 49 17.524 1.922 0.398 0.465 0.771 0.583 CB 1.265 50 residues pruned to eliminate duplicates Z: 33 19.528 1.834 0.582 0.553 0.844 0.562 CA 1.339 26 residues pruned to eliminate duplicates Z: 28 16.380 1.889 0.388 0.570 0.815 0.593 CA 1.379 27 residues pruned to eliminate duplicates Z: 36 19.515 1.982 0.538 0.371 0.857 0.543 CB 1.450 36 residues pruned to eliminate duplicates Z: 6 11.584 2.052 0.685 0.599 1.000 1.000 CA 1.364 6 residues pruned to eliminate duplicates Z: 7 4.495 1.752 0.113 0.245 1.000 0.500 CB 1.262 Z: 49 25.981 1.923 0.462 0.536 0.958 0.667 CB 1.343 49 residues pruned to eliminate duplicates Z: 16 15.876 1.976 0.510 0.540 0.867 0.600 CA 1.523 16 residues pruned to eliminate duplicates Z: 40 18.445 1.828 0.448 0.544 0.872 0.590 CB 1.226 39 residues pruned to eliminate duplicates Z: 9 3.451 1.526 0.265 0.309 0.625 0.250 CB 1.250 9 residues pruned to eliminate duplicates Z: 13 10.042 1.794 0.545 0.675 0.833 0.583 CA 1.069 13 residues pruned to eliminate duplicates Z: 7 6.190 1.367 0.633 0.708 1.000 0.833 CA 0.937 7 residues pruned to eliminate duplicates Z: 12 6.603 1.894 0.650 0.298 0.636 0.364 CA 1.254 12 residues pruned to eliminate duplicates Z: 11 15.871 1.985 0.458 0.635 1.000 0.700 CA 1.527 11 residues pruned to eliminate duplicates Z: 7 5.219 1.806 -0.042 0.683 0.833 0.833 CB 1.249 Z: 37 16.838 1.885 0.383 0.582 0.861 0.583 CB 1.155 37 residues pruned to eliminate duplicates Z: 6 4.968 1.515 0.805 0.492 0.800 0.600 CA 1.024 6 residues pruned to eliminate duplicates Z: 27 7.067 1.734 0.328 0.215 0.731 0.423 CB 1.151 20 residues pruned to eliminate duplicates Z: 29 19.395 1.819 0.556 0.576 0.893 0.607 CA 1.348 29 residues pruned to eliminate duplicates Z: 14 7.364 1.667 0.365 0.409 0.846 0.615 CB 1.166 15 residues pruned to eliminate duplicates Z: 6 4.887 1.505 0.062 0.777 1.000 0.800 CB 1.070 6 residues pruned to eliminate duplicates Z: 12 11.363 1.771 0.731 0.498 0.818 0.545 CB 1.368 12 residues pruned to eliminate duplicates Z: 10 9.782 1.808 0.602 0.468 1.000 0.778 CA 1.163 10 residues pruned to eliminate duplicates Z: 17 9.687 1.688 0.674 0.441 0.750 0.562 CB 1.214 17 residues pruned to eliminate duplicates Z: 15 6.520 1.531 0.453 0.422 0.786 0.571 CA 1.080 15 residues pruned to eliminate duplicates Z: 6 4.124 1.380 0.280 0.856 1.000 0.800 CB 0.770 6 residues pruned to eliminate duplicates Z: 11 9.880 2.012 0.632 0.324 0.800 0.300 CB 1.444 11 residues pruned to eliminate duplicates Z: 17 11.901 1.790 0.605 0.444 0.750 0.500 CA 1.462 17 residues pruned to eliminate duplicates Z: 11 12.336 1.715 0.825 0.797 0.800 0.500 CA 1.201 11 residues pruned to eliminate duplicates Z: 26 11.080 1.762 0.395 0.470 0.800 0.360 CB 1.162 28 residues pruned to eliminate duplicates Z: 12 10.594 1.963 0.255 0.488 1.000 0.636 CA 1.312 12 residues pruned to eliminate duplicates Z: 25 17.326 1.885 0.490 0.528 0.917 0.625 CB 1.336 25 residues pruned to eliminate duplicates Z: 6 2.617 1.633 0.200 0.295 0.600 0.600 CB 1.252 Z: 47 19.465 1.980 0.416 0.379 0.848 0.609 CB 1.374 47 residues pruned to eliminate duplicates Z: 15 10.038 1.839 0.458 0.464 0.929 0.714 CA 1.118 15 residues pruned to eliminate duplicates Z: 28 17.590 1.897 0.419 0.591 0.926 0.667 CB 1.245 9 residues pruned to eliminate duplicates Z: 14 13.502 1.980 0.655 0.427 0.923 0.692 CA 1.335 14 residues pruned to eliminate duplicates Z: 13 8.810 1.847 0.098 0.522 0.833 0.750 CB 1.473 13 residues pruned to eliminate duplicates Z: 25 16.389 1.825 0.377 0.630 0.958 0.708 CA 1.229 25 residues pruned to eliminate duplicates Z: 10 6.807 1.887 0.353 0.349 0.778 0.667 CA 1.346 11 residues pruned to eliminate duplicates Z: 30 22.363 1.840 0.528 0.569 1.000 0.655 CA 1.381 30 residues pruned to eliminate duplicates Z: 25 14.297 1.812 0.190 0.627 0.875 0.583 CB 1.372 25 residues pruned to eliminate duplicates Z: 13 5.714 1.506 0.538 0.306 0.917 0.583 CA 0.965 12 residues pruned to eliminate duplicates Z: 8 5.955 1.746 0.330 0.428 0.857 0.714 CB 1.220 8 residues pruned to eliminate duplicates Z: 23 7.991 1.650 0.387 0.242 0.864 0.273 CB 1.162 30 residues pruned to eliminate duplicates Z: 10 10.419 1.677 0.607 0.624 1.000 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 8 3.114 1.453 0.384 0.253 0.714 0.429 C 1.088 8 residues pruned to eliminate duplicates Z: 6 4.240 1.700 0.431 0.526 1.000 0.400 CA 0.760 6 residues pruned to eliminate duplicates 8 1.948 1.344 0.305 0.324 0.714 0.429 CB 0.713 ? Z: 33 10.361 1.827 0.295 0.345 0.750 0.406 CB 1.221 38 residues pruned to eliminate duplicates Z: 13 11.455 1.892 0.393 0.535 0.833 0.583 CA 1.455 18 residues pruned to eliminate duplicates Z: 15 5.855 1.765 0.318 0.379 0.857 0.500 CB 0.892 15 residues pruned to eliminate duplicates Z: 10 3.788 1.555 0.418 0.255 0.778 0.444 CB 0.975 10 residues pruned to eliminate duplicates Z: 24 16.254 1.884 0.329 0.637 0.957 0.435 CA 1.245 24 residues pruned to eliminate duplicates Z: 7 4.001 1.615 -0.109 0.632 0.833 0.667 C 1.203 5 residues pruned to eliminate duplicates Z: 9 2.476 1.622 0.369 0.178 0.750 0.625 CB 0.775 9 residues pruned to eliminate duplicates Z: 12 12.663 2.017 0.505 0.433 0.909 0.455 CA 1.483 8 residues pruned to eliminate duplicates Z: 9 13.881 1.838 0.651 0.637 1.000 0.875 CA 1.423 9 residues pruned to eliminate duplicates Z: 8 4.665 1.447 0.308 0.440 0.857 0.429 O 1.156 Z: 10 6.616 1.793 0.364 0.622 0.889 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 6 2.780 1.740 -0.274 0.416 0.800 0.600 CB 1.342 6 residues pruned to eliminate duplicates Z: 13 8.622 1.674 0.365 0.608 0.833 0.583 CB 1.180 13 residues pruned to eliminate duplicates Z: 14 9.611 1.823 0.386 0.429 0.846 0.385 CA 1.342 14 residues pruned to eliminate duplicates Z: 28 10.911 1.771 0.515 0.288 0.815 0.407 CB 1.219 28 residues pruned to eliminate duplicates Z: 11 10.862 1.864 0.479 0.552 0.900 0.600 CA 1.316 11 residues pruned to eliminate duplicates Z: 11 11.020 1.953 0.485 0.433 0.900 0.600 CA 1.431 11 residues pruned to eliminate duplicates Z: 36 11.185 1.802 0.230 0.348 0.829 0.400 CA 1.213 44 residues pruned to eliminate duplicates Z: 31 13.856 1.833 0.515 0.347 0.900 0.500 CB 1.195 25 residues pruned to eliminate duplicates Z: 14 16.775 1.902 0.811 0.703 0.923 0.538 CB 1.217 14 residues pruned to eliminate duplicates Z: 11 5.546 1.655 0.273 0.367 0.900 0.500 CB 1.067 11 residues pruned to eliminate duplicates Z: 16 11.880 1.815 0.596 0.446 0.867 0.533 CB 1.292 16 residues pruned to eliminate duplicates Z: 49 25.785 1.945 0.552 0.521 0.917 0.625 CB 1.317 49 residues pruned to eliminate duplicates Z: 6 4.171 1.661 0.172 0.548 0.800 0.600 N 1.142 Z: 15 9.769 1.770 0.473 0.370 0.929 0.429 CA 1.240 15 residues pruned to eliminate duplicates Z: 28 14.064 1.806 0.445 0.364 0.889 0.556 CB 1.350 33 residues pruned to eliminate duplicates Z: 21 15.821 1.942 0.310 0.650 0.900 0.650 CA 1.344 21 residues pruned to eliminate duplicates Z: 6 5.968 1.536 0.475 0.593 1.000 0.800 CB 1.077 6 residues pruned to eliminate duplicates Z: 13 8.698 1.790 0.403 0.593 0.750 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 14.907 1.555 0.823 0.834 1.000 0.583 CA 1.138 13 residues pruned to eliminate duplicates Z: 9 5.628 1.442 0.496 0.544 1.000 0.750 CB 0.883 Z: 31 11.994 1.805 0.494 0.281 0.900 0.567 CB 1.154 31 residues pruned to eliminate duplicates Z: 17 13.497 1.959 0.704 0.407 0.938 0.750 CB 1.188 17 residues pruned to eliminate duplicates Z: 11 4.304 1.592 0.703 0.379 0.600 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 6 3.019 1.455 0.418 0.603 0.800 0.600 CB 0.742 7 1.772 1.514 0.173 0.156 0.500 0.333 CB 1.243 ? Z: 11 7.314 1.751 0.412 0.487 0.800 0.600 CB 1.185 11 residues pruned to eliminate duplicates Z: 7 4.500 1.597 0.043 0.417 0.833 0.667 C 1.444 Z: 17 8.425 1.795 0.364 0.420 0.812 0.562 CA 1.150 17 residues pruned to eliminate duplicates Z: 9 4.868 1.712 0.004 0.370 0.875 0.750 CB 1.316 Z: 7 7.417 1.540 0.381 0.586 1.000 0.500 N 1.311 Z: 9 15.284 1.925 0.373 0.848 1.000 0.500 CA 1.517 10 residues pruned to eliminate duplicates Z: 16 9.640 1.597 0.350 0.603 0.867 0.800 CA 1.209 11 residues pruned to eliminate duplicates Z: 21 17.112 1.931 0.369 0.644 0.950 0.700 CB 1.331 21 residues pruned to eliminate duplicates Z: 9 5.654 1.574 0.493 0.354 0.875 0.375 CA 1.138 5 residues pruned to eliminate duplicates Z: 14 4.788 1.524 0.650 0.335 0.615 0.154 CB 1.028 6 residues pruned to eliminate duplicates Z: 11 12.602 1.957 0.421 0.681 0.900 0.700 CA 1.348 11 residues pruned to eliminate duplicates Z: 14 13.631 1.775 0.643 0.670 0.923 0.538 CA 1.200 14 residues pruned to eliminate duplicates Z: 11 11.406 1.794 0.486 0.665 1.000 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 6 6.517 1.516 0.166 0.791 1.000 0.600 CB 1.277 6 residues pruned to eliminate duplicates Z: 27 16.992 1.865 0.438 0.615 0.846 0.538 CB 1.316 27 residues pruned to eliminate duplicates Z: 15 15.033 1.870 0.426 0.602 1.000 0.643 CB 1.367 15 residues pruned to eliminate duplicates Z: 6 4.322 1.660 0.135 0.627 1.000 0.800 CB 0.910 Z: 6 5.528 1.737 0.585 0.474 0.800 0.600 CA 1.152 6 residues pruned to eliminate duplicates Z: 6 3.103 1.425 0.305 0.284 0.800 0.600 N 1.190 6 residues pruned to eliminate duplicates Z: 33 18.993 1.858 0.630 0.491 0.938 0.688 CB 1.193 33 residues pruned to eliminate duplicates Z: 16 11.529 1.964 0.397 0.377 1.000 0.600 CA 1.237 16 residues pruned to eliminate duplicates Z: 25 13.267 1.873 0.214 0.558 0.833 0.625 CB 1.350 25 residues pruned to eliminate duplicates Z: 25 15.845 1.896 0.231 0.660 0.875 0.750 CB 1.366 25 residues pruned to eliminate duplicates Z: 17 10.089 1.910 0.421 0.369 0.875 0.625 CB 1.223 17 residues pruned to eliminate duplicates Z: 12 7.531 1.731 0.371 0.378 0.909 0.727 CA 1.198 12 residues pruned to eliminate duplicates Z: 26 15.472 1.866 0.356 0.639 0.840 0.600 CB 1.278 26 residues pruned to eliminate duplicates Z: 9 4.637 1.439 0.330 0.501 0.750 0.625 N 1.141 Z: 7 4.812 1.767 0.428 0.375 0.833 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 8 2.937 1.662 0.140 0.260 0.714 0.429 CB 1.079 8 residues pruned to eliminate duplicates Z: 23 9.649 1.681 0.373 0.410 0.818 0.545 CB 1.197 31 residues pruned to eliminate duplicates Z: 7 6.868 1.657 0.688 0.492 0.833 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 6 3.076 1.531 0.001 0.584 0.800 0.600 C 1.035 6 residues pruned to eliminate duplicates Z: 14 15.216 1.762 0.555 0.663 1.000 0.692 CA 1.325 14 residues pruned to eliminate duplicates Z: 10 3.382 1.406 0.514 0.233 0.778 0.444 CB 0.928 10 residues pruned to eliminate duplicates Z: 14 10.908 1.789 0.193 0.570 0.923 0.692 CA 1.436 14 residues pruned to eliminate duplicates Z: 20 15.751 1.812 0.613 0.616 0.895 0.632 CB 1.238 20 residues pruned to eliminate duplicates Z: 10 12.764 1.926 0.593 0.913 0.778 0.667 CA 1.262 10 residues pruned to eliminate duplicates Z: 6 4.290 1.539 0.395 0.689 0.800 0.800 CB 0.940 6 residues pruned to eliminate duplicates Z: 27 14.056 1.809 0.283 0.608 0.885 0.615 CB 1.212 27 residues pruned to eliminate duplicates Z: 6 4.215 1.385 0.832 0.569 0.800 0.400 CB 0.869 Z: 13 8.239 1.736 0.246 0.513 0.917 0.667 CB 1.184 13 residues pruned to eliminate duplicates Z: 15 7.486 1.701 0.239 0.520 0.857 0.571 CB 1.086 15 residues pruned to eliminate duplicates Z: 6 6.237 1.534 0.692 0.700 1.000 0.800 CB 0.895 6 residues pruned to eliminate duplicates Z: 7 2.664 1.423 -0.207 0.656 1.000 1.000 C 0.834 Z: 7 8.046 1.482 1.013 0.693 0.833 0.833 CB 1.107 Z: 10 12.428 1.774 0.670 0.887 1.000 0.778 CA 1.008 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 25 15.693 1.883 0.347 0.584 0.875 0.667 CB 1.331 25 residues pruned to eliminate duplicates Z: 27 18.501 1.919 0.492 0.622 0.846 0.577 CB 1.335 27 residues pruned to eliminate duplicates Z: 28 19.236 1.886 0.530 0.615 0.926 0.593 CB 1.242 28 residues pruned to eliminate duplicates Z: 27 21.828 1.904 0.578 0.652 0.923 0.808 CB 1.340 27 residues pruned to eliminate duplicates Z: 24 17.320 1.889 0.583 0.552 0.826 0.652 CB 1.390 24 residues pruned to eliminate duplicates Z: 28 20.914 1.885 0.506 0.612 0.963 0.556 CB 1.323 28 residues pruned to eliminate duplicates Z: 24 15.037 1.883 0.485 0.540 0.826 0.609 CB 1.305 24 residues pruned to eliminate duplicates Z: 49 24.048 1.980 0.545 0.517 0.896 0.562 CB 1.246 49 residues pruned to eliminate duplicates Z: 26 20.678 1.927 0.471 0.614 0.960 0.640 CB 1.364 26 residues pruned to eliminate duplicates Z: 49 22.367 1.936 0.500 0.505 0.854 0.542 CB 1.294 49 residues pruned to eliminate duplicates Z: 28 17.929 1.880 0.409 0.536 0.926 0.593 CB 1.358 28 residues pruned to eliminate duplicates Z: 28 19.850 1.900 0.518 0.574 0.926 0.556 CB 1.332 28 residues pruned to eliminate duplicates Z: 49 23.884 1.927 0.525 0.514 0.875 0.625 CB 1.321 49 residues pruned to eliminate duplicates Z: 27 17.224 1.875 0.513 0.572 0.885 0.654 CB 1.256 27 residues pruned to eliminate duplicates Z: 27 21.741 1.915 0.460 0.635 1.000 0.654 CB 1.343 27 residues pruned to eliminate duplicates Z: 24 15.122 1.845 0.378 0.561 0.913 0.652 CB 1.280 24 residues pruned to eliminate duplicates Z: 27 18.555 1.900 0.509 0.591 0.923 0.654 CB 1.261 27 residues pruned to eliminate duplicates Z: 51 28.186 1.980 0.572 0.555 0.900 0.580 CB 1.349 51 residues pruned to eliminate duplicates Z: 26 19.975 1.867 0.568 0.568 0.920 0.560 CB 1.389 26 residues pruned to eliminate duplicates Z: 27 24.124 1.925 0.614 0.621 1.000 0.654 CB 1.359 27 residues pruned to eliminate duplicates Z: 29 16.228 1.870 0.422 0.539 0.929 0.429 CB 1.196 29 residues pruned to eliminate duplicates Z: 28 20.696 1.875 0.526 0.613 0.926 0.667 CB 1.351 28 residues pruned to eliminate duplicates Z: 25 16.869 1.845 0.489 0.535 0.917 0.583 CB 1.321 25 residues pruned to eliminate duplicates Z: 27 19.020 1.930 0.519 0.626 0.962 0.692 CB 1.175 27 residues pruned to eliminate duplicates Z: 25 18.198 1.891 0.569 0.579 0.875 0.583 CB 1.326 25 residues pruned to eliminate duplicates Z: 27 18.686 1.923 0.482 0.577 0.923 0.577 CB 1.293 27 residues pruned to eliminate duplicates Z: 50 24.521 1.939 0.583 0.501 0.878 0.592 CB 1.298 50 residues pruned to eliminate duplicates Z: 36 19.408 1.953 0.482 0.423 0.943 0.543 CB 1.302 36 residues pruned to eliminate duplicates Z: 12 11.910 2.051 0.779 0.350 0.909 0.273 CB 1.273 12 residues pruned to eliminate duplicates Z: 23 17.857 2.001 0.705 0.430 0.864 0.455 CB 1.389 23 residues pruned to eliminate duplicates Z: 22 16.686 1.965 0.610 0.434 0.905 0.429 CA 1.362 22 residues pruned to eliminate duplicates Z: 36 20.386 1.887 0.684 0.517 0.857 0.543 CB 1.244 36 residues pruned to eliminate duplicates Z: 10 7.196 2.008 0.828 0.230 0.667 0.222 CB 1.344 10 residues pruned to eliminate duplicates Z: 22 17.257 2.018 0.657 0.398 0.857 0.381 CB 1.463 22 residues pruned to eliminate duplicates Z: 25 18.444 2.032 0.615 0.423 0.833 0.458 CB 1.491 25 residues pruned to eliminate duplicates Z: 13 11.932 2.065 0.695 0.334 0.917 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 24 18.256 2.041 0.558 0.423 0.870 0.478 CB 1.491 24 residues pruned to eliminate duplicates Z: 22 19.073 2.039 0.686 0.397 0.952 0.476 CB 1.418 22 residues pruned to eliminate duplicates Z: 53 23.856 1.963 0.575 0.405 0.885 0.538 CB 1.336 53 residues pruned to eliminate duplicates Z: 27 16.181 1.925 0.488 0.451 0.885 0.654 CB 1.317 27 residues pruned to eliminate duplicates Z: 36 19.613 1.973 0.488 0.374 0.914 0.457 CB 1.412 36 residues pruned to eliminate duplicates Z: 23 17.428 1.979 0.652 0.417 0.909 0.545 CB 1.363 23 residues pruned to eliminate duplicates Z: 23 20.801 1.991 0.660 0.518 0.909 0.591 CB 1.449 23 residues pruned to eliminate duplicates Z: 54 22.951 1.946 0.539 0.469 0.849 0.585 CB 1.280 54 residues pruned to eliminate duplicates Z: 11 11.527 1.968 0.303 0.566 0.900 0.700 CA 1.482 11 residues pruned to eliminate duplicates Z: 52 23.519 1.951 0.573 0.484 0.824 0.529 CB 1.325 52 residues pruned to eliminate duplicates Z: 36 17.304 1.942 0.430 0.361 0.914 0.400 CB 1.338 36 residues pruned to eliminate duplicates Z: 22 18.329 1.992 0.469 0.487 0.905 0.619 CB 1.531 22 residues pruned to eliminate duplicates Z: 36 17.832 1.942 0.366 0.380 0.971 0.543 CB 1.329 36 residues pruned to eliminate duplicates Z: 36 23.737 2.012 0.708 0.402 0.914 0.514 CB 1.416 36 residues pruned to eliminate duplicates Z: 23 17.886 1.946 0.480 0.505 0.955 0.682 CA 1.380 23 residues pruned to eliminate duplicates Z: 19 9.505 1.883 0.219 0.442 0.889 0.611 CB 1.165 19 residues pruned to eliminate duplicates Z: 16 11.831 1.885 0.251 0.484 1.000 0.600 CB 1.316 16 residues pruned to eliminate duplicates Z: 32 13.020 1.898 0.349 0.353 0.774 0.484 CB 1.383 32 residues pruned to eliminate duplicates Z: 11 17.220 2.020 0.960 0.433 1.000 0.600 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 9.794 1.815 0.450 0.336 1.000 0.667 CB 1.285 13 residues pruned to eliminate duplicates Z: 16 10.979 1.744 0.622 0.305 1.000 0.400 CB 1.245 16 residues pruned to eliminate duplicates Z: 21 12.794 1.996 0.685 0.293 0.850 0.450 CB 1.263 21 residues pruned to eliminate duplicates Z: 19 8.928 1.775 0.601 0.224 0.778 0.500 CB 1.314 19 residues pruned to eliminate duplicates Z: 35 20.619 1.947 0.569 0.461 0.912 0.647 CB 1.321 35 residues pruned to eliminate duplicates Z: 22 11.208 1.928 0.519 0.329 0.857 0.476 CB 1.176 22 residues pruned to eliminate duplicates Z: 45 22.179 1.997 0.613 0.408 0.909 0.568 CB 1.257 45 residues pruned to eliminate duplicates Z: 30 16.475 1.922 0.466 0.388 0.931 0.517 CB 1.313 30 residues pruned to eliminate duplicates Z: 24 14.691 1.877 0.634 0.416 0.913 0.652 CB 1.193 24 residues pruned to eliminate duplicates Z: 44 19.929 1.849 0.705 0.348 0.884 0.512 CB 1.287 44 residues pruned to eliminate duplicates Z: 20 10.957 1.869 0.459 0.387 0.947 0.579 CB 1.098 20 residues pruned to eliminate duplicates Z: 30 20.120 1.879 0.608 0.430 0.966 0.517 CB 1.377 30 residues pruned to eliminate duplicates Z: 15 13.158 1.956 0.458 0.484 0.929 0.714 CA 1.349 15 residues pruned to eliminate duplicates Z: 40 19.004 1.910 0.470 0.417 0.846 0.538 CA 1.396 40 residues pruned to eliminate duplicates Z: 14 10.701 1.894 0.489 0.465 0.923 0.692 CA 1.181 14 residues pruned to eliminate duplicates Z: 32 19.384 1.867 0.741 0.363 0.871 0.548 CB 1.425 32 residues pruned to eliminate duplicates Z: 9 9.648 1.897 0.702 0.490 0.750 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 12 12.459 1.912 0.755 0.387 1.000 0.455 CB 1.263 12 residues pruned to eliminate duplicates Z: 11 11.632 1.892 0.652 0.461 0.900 0.600 CB 1.360 11 residues pruned to eliminate duplicates Z: 17 12.751 1.992 0.481 0.393 0.875 0.562 CB 1.383 17 residues pruned to eliminate duplicates Z: 23 10.288 1.868 0.396 0.424 0.727 0.545 CA 1.252 23 residues pruned to eliminate duplicates Z: 37 17.308 1.906 0.529 0.374 0.833 0.528 CB 1.359 37 residues pruned to eliminate duplicates Z: 33 15.883 1.955 0.400 0.373 0.875 0.531 CA 1.343 33 residues pruned to eliminate duplicates Z: 19 8.712 1.741 0.181 0.351 0.944 0.556 CB 1.242 19 residues pruned to eliminate duplicates Z: 6 8.504 1.835 0.256 0.780 1.000 0.600 CA 1.289 6 residues pruned to eliminate duplicates Z: 7 9.370 1.768 0.479 0.793 1.000 0.500 CA 1.131 7 residues pruned to eliminate duplicates Z: 13 6.715 1.780 0.394 0.294 0.833 0.333 CB 1.181 13 residues pruned to eliminate duplicates Z: 6 3.896 1.756 0.482 0.272 0.800 0.400 CA 1.084 6 residues pruned to eliminate duplicates Z: 26 12.625 1.963 0.432 0.368 0.800 0.480 CA 1.293 26 residues pruned to eliminate duplicates Z: 19 15.555 1.907 0.476 0.575 0.944 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 15 15.612 1.857 0.678 0.646 0.929 0.714 CB 1.258 15 residues pruned to eliminate duplicates Z: 14 18.915 1.902 0.827 0.724 1.000 0.692 CB 1.233 14 residues pruned to eliminate duplicates Z: 17 9.766 1.840 0.584 0.450 0.875 0.688 CB 1.008 17 residues pruned to eliminate duplicates Z: 16 11.984 1.772 0.769 0.660 0.733 0.467 CB 1.161 16 residues pruned to eliminate duplicates Z: 14 15.502 1.936 0.644 0.693 0.923 0.769 CB 1.227 14 residues pruned to eliminate duplicates Z: 20 10.052 1.693 0.509 0.478 0.842 0.474 CB 1.097 20 residues pruned to eliminate duplicates Z: 23 14.516 1.882 0.540 0.468 0.818 0.591 CB 1.348 23 residues pruned to eliminate duplicates Z: 10 9.250 2.024 0.378 0.473 0.889 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 11 8.537 1.935 0.453 0.464 0.900 0.500 CB 1.107 11 residues pruned to eliminate duplicates Z: 26 15.496 1.886 0.265 0.622 0.840 0.520 CA 1.377 26 residues pruned to eliminate duplicates Z: 28 15.454 1.868 0.217 0.594 0.852 0.556 CB 1.405 28 residues pruned to eliminate duplicates Z: 11 11.368 1.950 0.281 0.729 0.900 0.700 CA 1.301 11 residues pruned to eliminate duplicates Z: 30 13.893 1.887 0.510 0.495 0.828 0.586 CB 1.099 30 residues pruned to eliminate duplicates Z: 26 13.859 1.824 0.273 0.597 0.840 0.600 CB 1.295 26 residues pruned to eliminate duplicates Z: 35 15.034 1.835 0.410 0.520 0.794 0.529 CB 1.231 35 residues pruned to eliminate duplicates Z: 26 16.478 1.847 0.425 0.614 0.840 0.680 CA 1.338 26 residues pruned to eliminate duplicates Z: 26 17.897 1.908 0.423 0.620 0.920 0.640 CA 1.279 26 residues pruned to eliminate duplicates Z: 25 15.688 1.906 0.222 0.633 0.875 0.583 CB 1.386 25 residues pruned to eliminate duplicates Z: 28 14.555 1.850 0.240 0.566 0.889 0.593 CB 1.288 28 residues pruned to eliminate duplicates Z: 28 16.083 1.858 0.384 0.601 0.852 0.519 CA 1.283 28 residues pruned to eliminate duplicates Z: 27 16.535 1.883 0.387 0.547 0.885 0.654 CB 1.340 27 residues pruned to eliminate duplicates Z: 17 11.887 1.796 0.411 0.481 0.875 0.562 CA 1.367 17 residues pruned to eliminate duplicates Z: 26 12.246 1.811 0.213 0.587 0.840 0.640 CB 1.221 26 residues pruned to eliminate duplicates Z: 26 14.215 1.887 0.131 0.611 0.880 0.560 CB 1.362 26 residues pruned to eliminate duplicates Z: 28 14.341 1.858 0.286 0.583 0.815 0.667 CB 1.309 28 residues pruned to eliminate duplicates Z: 26 16.255 1.886 0.334 0.622 0.840 0.680 CB 1.372 26 residues pruned to eliminate duplicates Z: 25 18.417 1.921 0.343 0.657 0.917 0.625 CB 1.374 25 residues pruned to eliminate duplicates Z: 28 13.701 1.884 0.299 0.540 0.778 0.593 CB 1.333 28 residues pruned to eliminate duplicates Z: 30 12.774 1.789 0.265 0.521 0.828 0.621 CA 1.240 30 residues pruned to eliminate duplicates Z: 20 10.448 1.867 0.209 0.545 0.737 0.632 CB 1.378 20 residues pruned to eliminate duplicates Z: 39 15.796 1.869 0.356 0.521 0.789 0.526 CB 1.254 39 residues pruned to eliminate duplicates Z: 14 11.183 1.854 0.308 0.551 0.846 0.615 CA 1.438 14 residues pruned to eliminate duplicates Z: 49 18.672 1.791 0.485 0.482 0.812 0.500 CB 1.270 49 residues pruned to eliminate duplicates Z: 27 17.961 1.882 0.387 0.604 0.923 0.500 CA 1.324 27 residues pruned to eliminate duplicates Z: 28 15.795 1.874 0.353 0.574 0.852 0.593 CA 1.311 28 residues pruned to eliminate duplicates Z: 14 7.513 1.624 0.564 0.264 0.846 0.462 CB 1.269 14 residues pruned to eliminate duplicates Z: 55 16.618 1.738 0.461 0.410 0.833 0.426 CB 1.174 55 residues pruned to eliminate duplicates 6 1.035 1.485 0.172 0.255 0.400 0.200 CB 0.880 ? Z: 30 11.604 1.845 0.508 0.287 0.759 0.552 CB 1.298 30 residues pruned to eliminate duplicates Z: 10 3.412 1.703 0.209 0.335 0.667 0.333 CB 0.992 10 residues pruned to eliminate duplicates Z: 35 15.167 1.866 0.452 0.352 0.912 0.441 CB 1.236 35 residues pruned to eliminate duplicates Z: 41 12.735 1.765 0.490 0.359 0.825 0.475 CB 1.080 41 residues pruned to eliminate duplicates Z: 23 12.859 1.904 0.567 0.302 0.864 0.591 CA 1.327 23 residues pruned to eliminate duplicates Z: 34 11.738 1.798 0.499 0.232 0.879 0.394 CB 1.178 34 residues pruned to eliminate duplicates Z: 33 12.700 1.869 0.400 0.314 0.844 0.469 CB 1.250 33 residues pruned to eliminate duplicates Z: 25 14.491 1.889 0.405 0.394 0.958 0.583 CB 1.301 25 residues pruned to eliminate duplicates Z: 19 10.497 1.883 0.443 0.351 0.889 0.389 CA 1.203 19 residues pruned to eliminate duplicates Z: 34 16.789 1.880 0.443 0.406 0.939 0.606 CB 1.265 34 residues pruned to eliminate duplicates Z: 35 12.808 1.837 0.495 0.298 0.853 0.441 CB 1.176 35 residues pruned to eliminate duplicates Z: 27 13.689 1.822 0.583 0.350 0.923 0.577 CB 1.186 27 residues pruned to eliminate duplicates Z: 24 11.675 1.913 0.506 0.371 0.870 0.565 CB 1.116 24 residues pruned to eliminate duplicates Z: 19 12.784 1.819 0.714 0.355 0.889 0.556 CB 1.272 19 residues pruned to eliminate duplicates Z: 23 14.409 1.920 0.507 0.381 0.909 0.636 CB 1.325 23 residues pruned to eliminate duplicates Z: 25 14.102 1.893 0.497 0.365 0.917 0.583 CB 1.281 25 residues pruned to eliminate duplicates Z: 28 15.136 1.911 0.536 0.341 0.963 0.407 CB 1.224 28 residues pruned to eliminate duplicates Z: 21 12.218 1.822 0.500 0.325 0.950 0.400 CA 1.276 21 residues pruned to eliminate duplicates Z: 30 13.969 1.840 0.503 0.327 0.931 0.448 CB 1.218 30 residues pruned to eliminate duplicates Z: 26 13.718 1.833 0.607 0.357 0.960 0.680 CB 1.133 26 residues pruned to eliminate duplicates Z: 27 13.816 1.876 0.458 0.380 0.923 0.538 CB 1.220 27 residues pruned to eliminate duplicates Z: 31 13.204 1.856 0.539 0.315 0.867 0.567 CB 1.195 31 residues pruned to eliminate duplicates Z: 22 8.851 1.659 0.360 0.384 0.810 0.667 CA 1.197 22 residues pruned to eliminate duplicates Z: 53 17.853 1.829 0.321 0.400 0.904 0.596 CB 1.260 53 residues pruned to eliminate duplicates Z: 49 16.658 1.843 0.319 0.381 0.875 0.458 CB 1.283 49 residues pruned to eliminate duplicates Z: 38 15.141 1.817 0.363 0.416 0.865 0.568 CB 1.269 38 residues pruned to eliminate duplicates Z: 15 7.444 1.794 0.054 0.428 0.857 0.357 CA 1.321 15 residues pruned to eliminate duplicates Z: 44 13.586 1.706 0.364 0.377 0.767 0.465 CB 1.323 44 residues pruned to eliminate duplicates Z: 48 19.071 1.867 0.455 0.384 0.894 0.447 CB 1.297 48 residues pruned to eliminate duplicates Z: 46 17.966 1.865 0.396 0.393 0.889 0.556 CA 1.297 46 residues pruned to eliminate duplicates Z: 28 12.331 1.885 0.221 0.414 0.889 0.444 CA 1.269 28 residues pruned to eliminate duplicates Z: 13 8.952 1.802 0.104 0.480 1.000 0.583 CA 1.326 13 residues pruned to eliminate duplicates Z: 29 12.363 1.848 0.254 0.426 0.893 0.643 CB 1.220 29 residues pruned to eliminate duplicates Z: 16 7.533 1.785 0.070 0.383 0.933 0.400 CB 1.236 16 residues pruned to eliminate duplicates Z: 8 4.588 1.707 0.128 0.289 0.857 0.286 N 1.332 8 residues pruned to eliminate duplicates Z: 27 11.947 1.835 0.194 0.406 0.923 0.654 CB 1.280 27 residues pruned to eliminate duplicates Z: 6 4.916 1.775 0.160 0.451 0.800 0.600 CA 1.405 6 residues pruned to eliminate duplicates Z: 6 4.007 1.506 0.113 0.408 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 4.125 1.825 -0.009 0.421 0.800 0.600 CB 1.384 6 residues pruned to eliminate duplicates Z: 22 9.745 1.806 0.122 0.405 0.905 0.571 CA 1.282 22 residues pruned to eliminate duplicates Z: 19 9.956 1.885 0.174 0.353 0.944 0.444 CB 1.315 19 residues pruned to eliminate duplicates Z: 19 11.880 1.919 0.253 0.395 0.944 0.556 CA 1.379 19 residues pruned to eliminate duplicates Z: 12 9.547 1.963 0.233 0.448 1.000 0.727 CA 1.255 12 residues pruned to eliminate duplicates Z: 13 10.604 1.948 0.345 0.484 1.000 0.917 CA 1.188 13 residues pruned to eliminate duplicates Z: 21 10.734 1.811 0.309 0.382 0.900 0.450 CA 1.276 21 residues pruned to eliminate duplicates Z: 17 9.063 1.835 0.445 0.406 0.875 0.688 CA 1.078 17 residues pruned to eliminate duplicates Z: 12 9.844 1.973 0.270 0.442 1.000 0.727 CA 1.258 12 residues pruned to eliminate duplicates Z: 14 11.492 1.875 0.760 0.369 0.923 0.538 CB 1.204 14 residues pruned to eliminate duplicates Z: 15 10.123 1.926 0.296 0.449 0.929 0.571 CA 1.230 15 residues pruned to eliminate duplicates Z: 10 12.594 1.852 0.490 0.621 1.000 0.444 CA 1.357 10 residues pruned to eliminate duplicates Z: 16 10.157 1.814 0.510 0.399 0.933 0.467 CA 1.141 16 residues pruned to eliminate duplicates Z: 19 14.135 1.908 0.508 0.467 0.889 0.722 CB 1.348 18 residues pruned to eliminate duplicates Z: 7 6.788 1.656 0.490 0.624 0.833 0.500 CA 1.199 7 residues pruned to eliminate duplicates Z: 15 8.189 1.968 0.435 0.261 0.786 0.214 CA 1.296 15 residues pruned to eliminate duplicates Z: 17 12.714 1.954 0.637 0.360 0.812 0.312 CA 1.422 17 residues pruned to eliminate duplicates Z: 13 7.797 1.923 0.254 0.264 0.833 0.250 CA 1.466 13 residues pruned to eliminate duplicates Z: 16 11.127 2.032 0.421 0.359 0.800 0.333 CB 1.449 16 residues pruned to eliminate duplicates Z: 12 7.745 2.011 0.401 0.317 0.727 0.455 CA 1.396 12 residues pruned to eliminate duplicates Z: 19 10.422 1.884 0.412 0.365 0.833 0.500 CB 1.281 19 residues pruned to eliminate duplicates Z: 16 8.846 1.865 0.223 0.405 0.867 0.600 CB 1.277 16 residues pruned to eliminate duplicates Z: 18 14.386 1.970 0.654 0.413 0.824 0.588 CA 1.424 19 residues pruned to eliminate duplicates Z: 6 4.432 1.551 0.647 0.344 0.800 0.400 CA 1.150 Z: 9 18.862 2.117 0.515 0.916 1.000 0.875 CA 1.469 10 residues pruned to eliminate duplicates Z: 10 16.460 1.992 0.745 0.891 0.889 0.667 CA 1.276 10 residues pruned to eliminate duplicates Z: 10 15.724 2.050 0.584 0.804 0.889 0.778 CA 1.393 10 residues pruned to eliminate duplicates Z: 8 13.364 2.144 0.389 0.885 0.857 0.571 CA 1.429 8 residues pruned to eliminate duplicates Z: 9 18.096 2.099 0.732 0.867 0.875 0.625 CA 1.471 9 residues pruned to eliminate duplicates Z: 11 11.654 1.911 0.636 0.783 0.700 0.500 CA 1.312 11 residues pruned to eliminate duplicates Z: 9 20.593 2.149 0.581 0.885 1.000 0.875 CA 1.547 9 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 196 B: 16 C: 9 CC for partial structure against native data = 37.51 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.333, Connect. = 0.681 for dens.mod. cycle 1 = 0.300, Contrast = 0.390, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.458, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.471, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.475, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.480, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.483, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.486, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.489, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1457 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.166 1.595 1.085 0.780 0.917 0.583 CA 1.048 B: 11 10.850 1.725 0.323 0.856 1.000 0.800 CA 1.109 C: 9 21.774 2.088 0.839 0.895 1.000 0.750 CA 1.438 11 residues pruned to eliminate duplicates D: 12 10.773 1.718 0.531 0.842 0.909 0.818 CA 1.012 12 residues pruned to eliminate duplicates E: 6 11.695 1.973 0.501 0.841 1.000 0.800 CB 1.317 6 residues pruned to eliminate duplicates F: 11 16.028 2.062 0.456 0.707 0.900 0.700 CB 1.555 G: 9 5.781 1.596 0.429 0.411 0.875 0.375 CA 1.124 H: 24 14.774 1.873 0.327 0.637 0.870 0.696 CB 1.254 I: 15 8.768 1.661 0.710 0.411 0.857 0.500 CB 1.056 J: 15 11.634 1.918 0.396 0.466 0.929 0.643 CB 1.294 K: 14 5.751 1.695 0.496 0.352 0.692 0.462 CA 1.067 L: 11 14.361 1.837 0.587 0.884 0.900 0.900 CA 1.251 10 residues pruned to eliminate duplicates M: 10 12.983 1.878 0.479 0.879 0.889 0.667 CA 1.271 10 residues pruned to eliminate duplicates N: 9 10.112 1.874 1.069 0.476 1.000 0.750 CA 0.944 24 residues pruned to eliminate duplicates O: 25 13.588 1.860 0.249 0.613 0.833 0.708 CB 1.287 25 residues pruned to eliminate duplicates P: 24 15.054 1.866 0.383 0.629 0.870 0.565 CB 1.239 23 residues pruned to eliminate duplicates Q: 6 4.065 1.999 0.032 0.801 0.600 0.600 CA 1.129 6 residues pruned to eliminate duplicates R: 17 12.229 1.869 0.391 0.461 0.938 0.688 CB 1.305 15 residues pruned to eliminate duplicates S: 10 11.338 1.760 0.719 0.771 0.778 0.667 CB 1.263 10 residues pruned to eliminate duplicates T: 18 9.781 1.892 0.484 0.384 0.882 0.529 CB 1.084 U: 25 11.672 1.836 0.438 0.399 0.958 0.500 CB 1.047 18 residues pruned to eliminate duplicates V: 25 13.793 1.878 0.545 0.341 0.833 0.500 CA 1.385 25 residues pruned to eliminate duplicates W: 8 6.143 1.573 0.759 0.429 0.857 0.571 CB 1.054 8 residues pruned to eliminate duplicates X: 10 6.618 1.862 0.211 0.589 1.000 0.556 CA 0.898 8 residues pruned to eliminate duplicates Y: 15 12.293 1.836 0.661 0.460 1.000 0.714 CA 1.122 11 residues pruned to eliminate duplicates Z: 14 12.840 2.100 0.580 0.374 0.846 0.462 CB 1.451 Z: 9 17.140 1.929 0.718 0.902 1.000 0.875 CA 1.304 9 residues pruned to eliminate duplicates Z: 22 16.585 1.820 0.420 0.598 1.000 0.571 CB 1.275 26 residues pruned to eliminate duplicates Z: 36 16.886 1.999 0.441 0.349 0.857 0.486 CB 1.361 14 residues pruned to eliminate duplicates Z: 26 19.145 1.927 0.421 0.629 0.920 0.640 CB 1.346 11 residues pruned to eliminate duplicates Z: 6 4.825 1.537 0.248 0.759 1.000 0.800 CA 0.893 6 residues pruned to eliminate duplicates Z: 27 21.922 1.916 0.570 0.645 0.962 0.615 CB 1.298 27 residues pruned to eliminate duplicates Z: 34 18.867 1.880 0.536 0.582 0.788 0.515 CB 1.333 35 residues pruned to eliminate duplicates Z: 30 14.581 1.843 0.487 0.479 0.828 0.448 CB 1.220 16 residues pruned to eliminate duplicates Z: 6 5.156 1.567 0.244 0.678 1.000 0.400 CA 1.004 6 residues pruned to eliminate duplicates Z: 36 21.892 1.957 0.617 0.502 0.857 0.600 CB 1.361 36 residues pruned to eliminate duplicates Z: 16 7.955 1.938 0.254 0.302 0.800 0.400 CA 1.318 Z: 24 15.222 1.818 0.746 0.446 0.826 0.565 CB 1.280 24 residues pruned to eliminate duplicates Z: 22 10.178 1.865 0.370 0.329 0.857 0.381 CB 1.223 24 residues pruned to eliminate duplicates Z: 9 4.320 1.658 0.113 0.514 0.875 0.500 N 0.933 Z: 22 17.613 1.978 0.605 0.474 0.952 0.571 CB 1.305 22 residues pruned to eliminate duplicates Z: 56 18.476 1.866 0.474 0.339 0.873 0.491 CB 1.238 52 residues pruned to eliminate duplicates Z: 17 16.449 1.932 0.747 0.511 0.812 0.688 CB 1.483 17 residues pruned to eliminate duplicates Z: 30 17.344 1.975 0.458 0.443 0.897 0.552 CB 1.323 30 residues pruned to eliminate duplicates Z: 25 19.394 1.944 0.308 0.617 1.000 0.625 CB 1.393 25 residues pruned to eliminate duplicates Z: 6 8.473 1.893 0.380 0.755 1.000 1.000 CA 1.155 Z: 10 8.301 1.581 0.528 0.499 0.889 0.778 N 1.290 Z: 8 8.959 1.810 0.691 0.441 0.857 0.571 CA 1.371 8 residues pruned to eliminate duplicates Z: 23 10.291 1.800 0.401 0.329 0.818 0.318 CA 1.282 23 residues pruned to eliminate duplicates Z: 6 3.486 1.464 0.747 0.486 0.600 0.600 O 1.031 Z: 26 19.133 1.931 0.425 0.606 0.920 0.680 CB 1.366 26 residues pruned to eliminate duplicates Z: 17 9.277 1.680 0.351 0.537 0.750 0.312 CB 1.313 17 residues pruned to eliminate duplicates Z: 6 3.726 1.395 0.921 0.292 0.800 0.400 CB 0.981 Z: 6 4.634 1.798 -0.210 0.637 1.000 0.600 C 1.284 Z: 11 6.921 1.574 0.374 0.646 0.900 0.500 CA 0.981 11 residues pruned to eliminate duplicates Z: 26 12.856 1.783 0.396 0.595 0.760 0.640 CB 1.242 26 residues pruned to eliminate duplicates Z: 14 11.047 1.843 0.242 0.594 0.923 0.615 CB 1.325 14 residues pruned to eliminate duplicates Z: 27 17.293 1.899 0.467 0.596 0.885 0.500 CB 1.256 27 residues pruned to eliminate duplicates Z: 11 8.551 2.090 0.541 0.246 0.800 0.200 CB 1.407 11 residues pruned to eliminate duplicates Z: 7 2.609 1.513 0.038 0.426 0.833 0.667 N 0.878 Z: 6 9.224 1.573 0.822 0.616 1.000 0.800 O 1.289 Z: 39 11.857 1.808 0.362 0.387 0.816 0.500 CB 1.080 24 residues pruned to eliminate duplicates Z: 49 20.033 1.867 0.431 0.502 0.854 0.583 CB 1.264 49 residues pruned to eliminate duplicates Z: 8 9.214 1.834 0.223 0.853 1.000 0.857 CA 1.147 8 residues pruned to eliminate duplicates Z: 12 12.320 1.944 0.418 0.690 0.818 0.545 CB 1.383 12 residues pruned to eliminate duplicates Z: 41 23.624 1.989 0.570 0.497 0.925 0.500 CB 1.297 41 residues pruned to eliminate duplicates Z: 25 16.497 1.829 0.623 0.451 0.917 0.583 CB 1.301 31 residues pruned to eliminate duplicates Z: 9 15.959 2.052 0.539 0.887 0.875 0.875 CA 1.473 9 residues pruned to eliminate duplicates Z: 6 5.503 1.572 0.129 0.712 1.000 0.600 CA 1.144 6 residues pruned to eliminate duplicates Z: 24 15.171 2.029 0.403 0.421 0.870 0.565 CB 1.388 24 residues pruned to eliminate duplicates Z: 25 16.083 1.944 0.330 0.451 0.917 0.500 CB 1.457 25 residues pruned to eliminate duplicates Z: 16 10.651 1.815 0.460 0.394 0.933 0.600 CA 1.244 16 residues pruned to eliminate duplicates Z: 17 12.271 1.913 0.416 0.421 0.875 0.562 CB 1.405 17 residues pruned to eliminate duplicates Z: 11 15.698 1.828 0.621 0.898 0.900 0.800 CA 1.332 11 residues pruned to eliminate duplicates Z: 46 23.473 1.937 0.478 0.476 0.911 0.556 CB 1.375 46 residues pruned to eliminate duplicates Z: 41 20.771 1.982 0.475 0.480 0.875 0.525 CB 1.310 41 residues pruned to eliminate duplicates Z: 10 7.669 1.783 0.412 0.536 0.889 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 4.234 1.602 0.279 0.713 1.000 0.800 CA 0.762 6 residues pruned to eliminate duplicates Z: 35 14.160 1.849 0.363 0.400 0.941 0.559 CB 1.137 38 residues pruned to eliminate duplicates Z: 49 23.627 1.925 0.540 0.515 0.917 0.583 CB 1.237 49 residues pruned to eliminate duplicates Z: 7 3.229 1.394 0.167 0.335 1.000 0.667 CB 0.971 Z: 17 10.254 1.700 0.267 0.520 0.875 0.500 CB 1.334 18 residues pruned to eliminate duplicates Z: 11 3.766 1.656 0.477 0.251 0.800 0.600 CB 0.811 11 residues pruned to eliminate duplicates Z: 39 15.972 1.815 0.500 0.410 0.895 0.526 CB 1.168 50 residues pruned to eliminate duplicates Z: 16 11.885 1.862 0.612 0.460 0.933 0.667 CA 1.142 16 residues pruned to eliminate duplicates Z: 21 8.041 1.720 0.406 0.309 0.700 0.300 CB 1.313 21 residues pruned to eliminate duplicates Z: 6 3.709 1.328 0.372 0.612 0.800 0.600 O 1.024 6 residues pruned to eliminate duplicates Z: 6 2.905 1.306 1.015 0.455 0.800 0.600 CB 0.646 Z: 9 11.692 1.747 0.738 0.883 1.000 0.875 CA 0.984 9 residues pruned to eliminate duplicates Z: 28 9.017 1.755 0.371 0.300 0.889 0.481 CB 1.014 28 residues pruned to eliminate duplicates Z: 30 9.248 1.787 0.354 0.289 0.793 0.483 CB 1.134 30 residues pruned to eliminate duplicates Z: 43 22.920 1.943 0.542 0.510 0.881 0.500 CB 1.326 42 residues pruned to eliminate duplicates Z: 11 10.799 1.969 0.515 0.401 1.000 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 13 10.377 1.639 0.484 0.604 1.000 0.750 CB 1.116 19 residues pruned to eliminate duplicates Z: 13 9.122 1.986 0.220 0.342 0.917 0.417 CA 1.409 13 residues pruned to eliminate duplicates Z: 18 15.772 1.895 0.612 0.615 0.882 0.471 CA 1.273 13 residues pruned to eliminate duplicates Z: 6 6.325 1.541 0.424 0.802 1.000 0.800 CA 0.990 6 residues pruned to eliminate duplicates 8 1.972 1.301 0.408 0.396 0.571 0.429 CA 0.795 ? Z: 10 3.107 1.566 0.167 0.264 0.778 0.667 CB 0.954 Z: 20 13.593 1.839 0.632 0.414 0.895 0.579 CB 1.270 20 residues pruned to eliminate duplicates Z: 13 10.470 1.858 0.583 0.349 0.917 0.417 CB 1.321 13 residues pruned to eliminate duplicates Z: 12 9.961 1.689 0.579 0.641 1.000 0.727 CA 0.988 12 residues pruned to eliminate duplicates Z: 7 4.437 1.629 0.402 0.603 0.833 0.500 CB 0.863 Z: 12 8.836 1.661 0.420 0.505 0.818 0.545 C 1.374 14 residues pruned to eliminate duplicates Z: 10 15.775 1.890 0.760 0.868 0.889 0.667 CA 1.300 10 residues pruned to eliminate duplicates Z: 22 14.173 1.843 0.396 0.542 0.905 0.619 CA 1.275 22 residues pruned to eliminate duplicates Z: 6 6.498 1.817 0.288 0.862 1.000 1.000 CA 0.912 6 residues pruned to eliminate duplicates Z: 7 6.463 1.583 0.271 0.713 1.000 0.667 CB 1.081 7 residues pruned to eliminate duplicates Z: 60 23.977 1.973 0.377 0.473 0.847 0.593 CB 1.393 61 residues pruned to eliminate duplicates Z: 8 5.583 1.515 0.373 0.434 0.857 0.429 CA 1.266 Z: 12 10.191 1.732 0.521 0.410 1.000 0.636 CA 1.282 12 residues pruned to eliminate duplicates Z: 20 9.902 1.786 0.163 0.443 1.000 0.632 CB 1.159 20 residues pruned to eliminate duplicates Z: 33 20.971 1.910 0.559 0.501 0.906 0.562 CB 1.372 33 residues pruned to eliminate duplicates Z: 19 8.822 1.827 0.443 0.319 0.833 0.500 CA 1.156 19 residues pruned to eliminate duplicates Z: 12 4.599 1.567 0.391 0.311 0.727 0.545 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 5.476 1.438 0.649 0.558 0.800 0.400 CA 1.220 6 residues pruned to eliminate duplicates Z: 20 12.686 1.837 0.603 0.436 0.895 0.579 CB 1.180 20 residues pruned to eliminate duplicates Z: 8 8.111 1.750 0.424 0.456 1.000 0.571 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 15.840 1.837 1.037 0.899 1.000 1.000 CA 1.144 8 residues pruned to eliminate duplicates Z: 11 12.621 1.572 0.674 0.890 1.000 0.900 CA 1.091 11 residues pruned to eliminate duplicates Z: 21 15.256 1.877 0.639 0.442 0.900 0.550 CB 1.307 21 residues pruned to eliminate duplicates Z: 11 7.729 1.770 0.419 0.567 0.900 0.600 CA 1.014 11 residues pruned to eliminate duplicates Z: 7 6.467 1.532 0.589 0.545 1.000 0.667 N 1.039 Z: 23 10.815 1.855 0.506 0.353 0.955 0.545 CB 1.013 23 residues pruned to eliminate duplicates Z: 8 3.104 1.566 0.436 0.232 0.571 0.429 CA 1.246 8 residues pruned to eliminate duplicates Z: 8 6.948 1.721 0.271 0.822 1.000 0.857 CA 0.908 8 residues pruned to eliminate duplicates Z: 20 11.876 1.902 0.437 0.373 0.842 0.474 CB 1.356 20 residues pruned to eliminate duplicates Z: 28 14.778 1.821 0.462 0.554 0.815 0.519 CB 1.244 28 residues pruned to eliminate duplicates Z: 7 7.810 1.849 0.695 0.479 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 49 23.796 1.998 0.484 0.518 0.833 0.542 CB 1.365 49 residues pruned to eliminate duplicates Z: 6 3.844 1.523 0.473 0.453 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 6 2.817 1.724 0.253 0.281 0.800 0.400 CB 0.933 6 residues pruned to eliminate duplicates Z: 6 2.538 1.354 0.235 0.489 0.800 0.400 CA 0.858 Z: 34 22.831 1.913 0.653 0.548 0.909 0.485 CB 1.319 34 residues pruned to eliminate duplicates Z: 13 6.485 1.644 0.405 0.389 0.750 0.500 CA 1.217 13 residues pruned to eliminate duplicates Z: 6 2.601 1.549 0.686 0.412 1.000 0.800 CB 0.488 6 residues pruned to eliminate duplicates Z: 24 16.501 1.847 0.723 0.414 0.870 0.565 CA 1.360 24 residues pruned to eliminate duplicates Z: 11 5.445 1.648 0.370 0.387 0.800 0.600 CB 1.074 11 residues pruned to eliminate duplicates 6 1.890 1.587 0.114 0.320 0.600 0.400 CB 0.972 ? Z: 6 3.822 1.280 0.320 0.756 1.000 0.800 O 0.805 Z: 22 14.317 1.846 0.567 0.397 0.905 0.571 CB 1.331 22 residues pruned to eliminate duplicates Z: 13 9.756 1.727 0.475 0.420 0.917 0.583 CB 1.311 13 residues pruned to eliminate duplicates Z: 16 9.795 1.930 0.354 0.371 0.867 0.467 CB 1.282 16 residues pruned to eliminate duplicates Z: 17 7.512 1.699 0.211 0.497 0.812 0.500 CB 1.128 17 residues pruned to eliminate duplicates Z: 9 6.882 1.562 0.617 0.665 1.000 0.875 CB 0.827 Z: 27 17.079 1.873 0.381 0.593 0.923 0.500 CB 1.284 27 residues pruned to eliminate duplicates 6 1.890 1.319 0.311 0.299 0.600 0.400 CB 1.020 ? Z: 13 6.209 1.590 0.186 0.618 0.917 0.667 CB 0.927 13 residues pruned to eliminate duplicates Z: 13 4.663 1.646 0.205 0.549 0.833 0.583 CB 0.776 13 residues pruned to eliminate duplicates 6 1.869 1.461 0.121 0.393 1.000 0.400 CB 0.572 ? Z: 29 8.726 1.608 0.165 0.453 0.821 0.607 CB 1.125 29 residues pruned to eliminate duplicates Z: 22 14.515 1.845 0.359 0.634 0.952 0.571 CA 1.170 22 residues pruned to eliminate duplicates Z: 6 3.491 1.435 0.608 0.295 0.800 0.800 C 1.063 Using tripeptides from previous cycle as seeds Z: 6 3.188 1.573 0.016 0.430 1.000 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 26 19.753 1.897 0.520 0.606 0.920 0.480 CB 1.346 26 residues pruned to eliminate duplicates Z: 25 21.693 1.953 0.556 0.614 0.917 0.625 CB 1.426 25 residues pruned to eliminate duplicates Z: 26 18.870 1.935 0.448 0.610 0.880 0.600 CB 1.379 26 residues pruned to eliminate duplicates Z: 6 6.320 1.831 0.359 0.629 0.800 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 30 20.705 1.804 0.665 0.582 0.897 0.621 CB 1.320 30 residues pruned to eliminate duplicates Z: 35 18.820 1.903 0.473 0.556 0.882 0.529 CB 1.236 35 residues pruned to eliminate duplicates Z: 29 17.185 1.847 0.475 0.569 0.929 0.643 CB 1.200 29 residues pruned to eliminate duplicates Z: 41 23.285 2.005 0.561 0.512 0.875 0.575 CB 1.329 41 residues pruned to eliminate duplicates Z: 26 21.211 1.954 0.578 0.616 0.920 0.600 CB 1.340 26 residues pruned to eliminate duplicates Z: 6 3.623 1.542 0.475 0.376 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 48 21.483 1.934 0.441 0.485 0.872 0.532 CB 1.309 48 residues pruned to eliminate duplicates Z: 32 21.967 1.925 0.563 0.577 0.903 0.645 CB 1.348 32 residues pruned to eliminate duplicates Z: 25 19.065 1.951 0.433 0.601 0.958 0.708 CB 1.319 25 residues pruned to eliminate duplicates Z: 26 20.192 1.901 0.437 0.620 0.960 0.600 CB 1.374 26 residues pruned to eliminate duplicates Z: 26 18.726 1.866 0.532 0.592 0.920 0.640 CB 1.304 26 residues pruned to eliminate duplicates Z: 56 26.032 1.942 0.500 0.490 0.855 0.564 CB 1.425 56 residues pruned to eliminate duplicates Z: 26 17.899 1.935 0.340 0.611 0.920 0.680 CB 1.350 26 residues pruned to eliminate duplicates Z: 34 20.085 1.928 0.441 0.529 0.939 0.455 CB 1.301 34 residues pruned to eliminate duplicates Z: 6 4.487 1.757 0.756 0.568 0.800 0.600 CB 0.761 6 residues pruned to eliminate duplicates Z: 21 17.443 2.077 0.468 0.425 0.950 0.550 CB 1.456 21 residues pruned to eliminate duplicates Z: 13 8.364 1.888 0.763 0.186 0.833 0.333 CB 1.269 13 residues pruned to eliminate duplicates Z: 43 21.776 1.967 0.453 0.481 0.929 0.524 CB 1.291 43 residues pruned to eliminate duplicates Z: 15 12.561 2.076 0.562 0.329 0.929 0.357 CA 1.345 15 residues pruned to eliminate duplicates Z: 15 12.373 2.113 0.542 0.338 0.857 0.571 CA 1.413 15 residues pruned to eliminate duplicates Z: 18 9.328 1.972 0.630 0.273 0.824 0.471 CB 1.105 18 residues pruned to eliminate duplicates Z: 22 18.502 2.031 0.728 0.445 0.857 0.619 CB 1.421 22 residues pruned to eliminate duplicates Z: 23 18.835 2.059 0.615 0.454 0.864 0.591 CB 1.465 23 residues pruned to eliminate duplicates Z: 23 17.356 2.040 0.585 0.391 0.909 0.545 CB 1.412 23 residues pruned to eliminate duplicates Z: 35 18.028 1.992 0.575 0.376 0.853 0.441 CB 1.320 35 residues pruned to eliminate duplicates Z: 15 12.131 2.098 0.596 0.340 0.857 0.429 CA 1.344 15 residues pruned to eliminate duplicates Z: 22 16.947 2.047 0.500 0.437 0.905 0.476 CB 1.421 22 residues pruned to eliminate duplicates Z: 30 19.352 1.963 0.534 0.419 0.897 0.517 CB 1.449 30 residues pruned to eliminate duplicates Z: 12 13.851 1.904 0.605 0.577 0.818 0.636 CB 1.550 12 residues pruned to eliminate duplicates Z: 27 14.767 1.941 0.773 0.325 0.769 0.462 CB 1.326 27 residues pruned to eliminate duplicates Z: 37 21.496 2.045 0.564 0.396 0.889 0.528 CB 1.405 37 residues pruned to eliminate duplicates Z: 34 17.558 2.046 0.521 0.379 0.818 0.485 CB 1.366 34 residues pruned to eliminate duplicates Z: 16 12.574 1.880 0.431 0.433 0.867 0.467 CB 1.492 16 residues pruned to eliminate duplicates Z: 34 17.403 1.936 0.521 0.373 0.818 0.515 CB 1.440 34 residues pruned to eliminate duplicates Z: 29 18.371 2.022 0.479 0.401 0.964 0.500 CB 1.337 29 residues pruned to eliminate duplicates Z: 24 16.704 2.078 0.394 0.435 0.913 0.565 CB 1.408 24 residues pruned to eliminate duplicates Z: 20 13.600 1.941 0.442 0.351 0.947 0.368 CB 1.382 20 residues pruned to eliminate duplicates Z: 15 14.500 2.007 0.419 0.486 1.000 0.643 CB 1.379 15 residues pruned to eliminate duplicates Z: 18 12.121 1.938 0.370 0.375 1.000 0.412 CB 1.265 18 residues pruned to eliminate duplicates Z: 12 6.545 1.860 0.282 0.248 0.818 0.364 CB 1.353 12 residues pruned to eliminate duplicates Z: 19 12.461 1.966 0.348 0.424 0.944 0.500 CB 1.270 19 residues pruned to eliminate duplicates Z: 15 7.189 1.862 0.225 0.231 0.857 0.357 CB 1.344 15 residues pruned to eliminate duplicates Z: 16 11.253 1.916 0.366 0.408 1.000 0.467 CB 1.223 16 residues pruned to eliminate duplicates Z: 8 7.956 1.968 0.452 0.373 1.000 0.857 CA 1.206 8 residues pruned to eliminate duplicates Z: 15 13.056 2.025 0.592 0.419 0.929 0.500 CB 1.268 15 residues pruned to eliminate duplicates Z: 35 22.420 2.027 0.572 0.443 0.941 0.588 CB 1.360 35 residues pruned to eliminate duplicates Z: 20 9.060 1.903 0.609 0.256 0.684 0.368 CB 1.313 20 residues pruned to eliminate duplicates Z: 13 6.780 1.864 0.585 0.226 0.833 0.583 CB 1.095 13 residues pruned to eliminate duplicates Z: 36 17.097 1.905 0.584 0.404 0.943 0.600 CB 1.124 36 residues pruned to eliminate duplicates Z: 51 22.719 2.017 0.575 0.381 0.880 0.520 CB 1.305 51 residues pruned to eliminate duplicates Z: 30 16.544 1.941 0.498 0.448 0.897 0.655 CB 1.243 30 residues pruned to eliminate duplicates Z: 23 13.150 1.807 0.368 0.383 0.864 0.455 CA 1.487 23 residues pruned to eliminate duplicates Z: 39 20.193 1.902 0.612 0.424 0.921 0.684 CB 1.255 39 residues pruned to eliminate duplicates Z: 6 5.287 1.819 0.251 0.329 1.000 0.400 CA 1.253 6 residues pruned to eliminate duplicates Z: 12 8.981 1.891 0.349 0.356 1.000 0.636 CA 1.240 12 residues pruned to eliminate duplicates Z: 16 15.068 1.802 0.749 0.443 0.933 0.667 CA 1.403 16 residues pruned to eliminate duplicates Z: 22 14.791 1.843 0.530 0.414 0.857 0.524 CB 1.461 22 residues pruned to eliminate duplicates Z: 32 13.167 1.776 0.464 0.361 0.903 0.613 CB 1.169 32 residues pruned to eliminate duplicates Z: 18 15.832 1.798 0.781 0.438 0.941 0.412 CA 1.358 18 residues pruned to eliminate duplicates Z: 17 10.241 1.835 0.507 0.427 0.750 0.562 CA 1.332 17 residues pruned to eliminate duplicates Z: 14 11.698 1.933 0.496 0.426 0.769 0.462 CB 1.576 14 residues pruned to eliminate duplicates Z: 12 6.799 1.830 0.465 0.261 0.727 0.636 CB 1.381 12 residues pruned to eliminate duplicates Z: 21 8.763 1.827 0.274 0.316 0.800 0.500 CB 1.289 21 residues pruned to eliminate duplicates Z: 6 4.016 1.916 0.598 0.314 0.600 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 9 4.489 1.808 0.239 0.201 0.750 0.375 CB 1.348 9 residues pruned to eliminate duplicates Z: 59 22.227 1.987 0.531 0.380 0.845 0.534 CB 1.291 59 residues pruned to eliminate duplicates Z: 20 15.170 2.009 0.386 0.403 0.947 0.474 CA 1.461 20 residues pruned to eliminate duplicates Z: 15 12.618 1.928 0.429 0.482 0.929 0.714 CA 1.342 16 residues pruned to eliminate duplicates Z: 12 14.503 1.837 0.492 0.688 1.000 0.818 CA 1.342 12 residues pruned to eliminate duplicates Z: 19 18.730 1.919 0.709 0.594 0.944 0.667 CB 1.303 19 residues pruned to eliminate duplicates Z: 20 15.041 1.872 0.645 0.571 0.842 0.684 CB 1.242 20 residues pruned to eliminate duplicates Z: 19 17.266 1.933 0.724 0.596 0.889 0.778 CB 1.254 19 residues pruned to eliminate duplicates Z: 14 16.311 1.886 0.665 0.636 1.000 0.615 CA 1.268 14 residues pruned to eliminate duplicates Z: 33 13.181 1.821 0.476 0.365 0.781 0.500 CB 1.282 33 residues pruned to eliminate duplicates Z: 27 14.641 1.849 0.592 0.491 0.846 0.731 CB 1.164 27 residues pruned to eliminate duplicates Z: 49 18.397 1.838 0.441 0.462 0.812 0.417 CB 1.283 57 residues pruned to eliminate duplicates Z: 6 4.307 1.520 0.114 0.657 1.000 0.400 CA 0.983 6 residues pruned to eliminate duplicates Z: 18 12.707 1.896 0.412 0.536 0.824 0.588 CA 1.350 18 residues pruned to eliminate duplicates Z: 28 13.691 1.776 0.277 0.600 0.889 0.556 CB 1.189 28 residues pruned to eliminate duplicates Z: 14 12.085 1.910 0.419 0.563 0.923 0.692 CA 1.261 14 residues pruned to eliminate duplicates Z: 11 11.342 1.890 0.540 0.516 0.900 0.600 CA 1.349 11 residues pruned to eliminate duplicates Z: 20 13.479 1.899 0.392 0.575 0.842 0.737 CB 1.293 20 residues pruned to eliminate duplicates Z: 18 10.911 1.848 0.350 0.581 0.765 0.588 CB 1.284 18 residues pruned to eliminate duplicates Z: 12 10.624 1.788 0.419 0.587 0.818 0.727 CA 1.420 12 residues pruned to eliminate duplicates Z: 18 13.061 1.875 0.483 0.505 0.882 0.647 CA 1.285 18 residues pruned to eliminate duplicates Z: 15 6.195 1.598 0.602 0.369 0.786 0.500 CA 0.947 15 residues pruned to eliminate duplicates Z: 35 13.699 1.795 0.350 0.448 0.853 0.529 CA 1.199 35 residues pruned to eliminate duplicates Z: 23 13.692 1.793 0.524 0.551 0.818 0.591 CB 1.242 23 residues pruned to eliminate duplicates Z: 39 14.846 1.867 0.324 0.395 0.842 0.421 CB 1.293 39 residues pruned to eliminate duplicates Z: 30 13.435 1.833 0.535 0.554 0.759 0.621 CB 1.109 30 residues pruned to eliminate duplicates Z: 16 7.290 1.759 0.812 0.249 0.667 0.333 CB 1.183 16 residues pruned to eliminate duplicates Z: 32 14.214 1.837 0.473 0.545 0.774 0.581 CB 1.167 32 residues pruned to eliminate duplicates Z: 10 3.785 1.691 0.407 0.290 0.556 0.333 CB 1.207 10 residues pruned to eliminate duplicates Z: 46 20.642 1.860 0.394 0.541 0.889 0.556 CB 1.282 46 residues pruned to eliminate duplicates Z: 14 6.909 1.733 0.738 0.226 0.769 0.385 CB 1.139 14 residues pruned to eliminate duplicates Z: 36 17.203 1.891 0.504 0.498 0.857 0.486 CB 1.195 36 residues pruned to eliminate duplicates Z: 23 12.529 1.800 0.410 0.393 0.864 0.455 CA 1.365 23 residues pruned to eliminate duplicates Z: 45 18.067 1.846 0.486 0.367 0.841 0.477 CB 1.362 45 residues pruned to eliminate duplicates Z: 26 11.526 1.839 0.452 0.372 0.800 0.520 CB 1.237 26 residues pruned to eliminate duplicates Z: 12 8.135 1.738 0.635 0.265 0.909 0.273 CB 1.241 12 residues pruned to eliminate duplicates Z: 25 12.060 1.849 0.503 0.398 0.792 0.583 CB 1.246 25 residues pruned to eliminate duplicates Z: 23 15.576 1.904 0.575 0.434 0.909 0.500 CB 1.304 23 residues pruned to eliminate duplicates Z: 43 18.074 1.853 0.511 0.457 0.810 0.452 CB 1.285 43 residues pruned to eliminate duplicates Z: 27 12.399 1.764 0.553 0.366 0.769 0.500 CA 1.333 27 residues pruned to eliminate duplicates Z: 29 12.752 1.768 0.551 0.380 0.750 0.464 CB 1.332 29 residues pruned to eliminate duplicates Z: 25 16.333 1.834 0.547 0.439 0.917 0.458 CB 1.365 25 residues pruned to eliminate duplicates Z: 22 15.266 1.924 0.483 0.395 0.905 0.619 CB 1.442 22 residues pruned to eliminate duplicates Z: 38 17.192 1.857 0.497 0.411 0.865 0.541 CB 1.292 38 residues pruned to eliminate duplicates Z: 20 12.031 1.844 0.475 0.418 0.842 0.632 CB 1.313 20 residues pruned to eliminate duplicates Z: 9 9.709 1.818 0.406 0.611 0.875 0.375 CB 1.382 9 residues pruned to eliminate duplicates Z: 13 7.681 1.707 0.375 0.399 0.833 0.500 CA 1.261 13 residues pruned to eliminate duplicates Z: 23 14.493 1.854 0.425 0.398 1.000 0.500 CB 1.301 23 residues pruned to eliminate duplicates Z: 44 19.030 1.839 0.550 0.349 0.907 0.465 CB 1.321 44 residues pruned to eliminate duplicates Z: 42 19.624 1.888 0.571 0.339 0.902 0.415 CB 1.365 42 residues pruned to eliminate duplicates Z: 40 17.815 1.846 0.513 0.368 0.872 0.564 CB 1.350 40 residues pruned to eliminate duplicates Z: 6 3.591 1.633 0.454 0.498 0.800 0.400 CB 0.848 6 residues pruned to eliminate duplicates Z: 23 11.652 1.901 0.414 0.360 0.909 0.364 CB 1.182 23 residues pruned to eliminate duplicates Z: 25 10.823 1.891 0.531 0.278 0.833 0.250 CB 1.178 25 residues pruned to eliminate duplicates Z: 18 11.824 1.962 0.393 0.338 0.941 0.353 CA 1.330 18 residues pruned to eliminate duplicates Z: 21 9.925 1.868 0.580 0.254 0.850 0.350 CB 1.174 21 residues pruned to eliminate duplicates Z: 26 12.314 1.811 0.488 0.361 0.960 0.440 CB 1.106 26 residues pruned to eliminate duplicates Z: 23 13.119 1.865 0.630 0.329 0.955 0.500 CB 1.163 23 residues pruned to eliminate duplicates Z: 19 13.284 1.778 0.498 0.440 1.000 0.556 CB 1.250 19 residues pruned to eliminate duplicates Z: 29 14.610 1.839 0.608 0.391 0.893 0.536 CA 1.175 29 residues pruned to eliminate duplicates Z: 25 13.505 1.882 0.591 0.391 0.917 0.542 CB 1.127 25 residues pruned to eliminate duplicates Z: 15 7.263 1.668 0.398 0.274 0.929 0.286 CB 1.159 15 residues pruned to eliminate duplicates Z: 21 9.133 1.871 0.384 0.306 0.900 0.350 CB 1.088 21 residues pruned to eliminate duplicates Z: 44 20.745 1.887 0.590 0.405 0.907 0.488 CB 1.285 44 residues pruned to eliminate duplicates Z: 15 8.151 1.736 0.717 0.301 0.857 0.429 CA 1.064 15 residues pruned to eliminate duplicates Z: 26 9.550 1.752 0.372 0.416 0.880 0.560 CB 0.986 26 residues pruned to eliminate duplicates Z: 22 11.206 1.808 0.472 0.390 0.905 0.571 CA 1.142 22 residues pruned to eliminate duplicates Z: 43 12.707 1.801 0.408 0.322 0.881 0.405 CB 1.068 43 residues pruned to eliminate duplicates Z: 35 12.228 1.831 0.331 0.353 0.853 0.412 CB 1.182 35 residues pruned to eliminate duplicates Z: 30 13.734 1.859 0.453 0.381 0.897 0.483 CB 1.196 30 residues pruned to eliminate duplicates Z: 34 11.076 1.726 0.309 0.405 0.848 0.424 CB 1.111 43 residues pruned to eliminate duplicates Z: 20 10.888 1.743 0.459 0.399 0.842 0.579 CB 1.297 20 residues pruned to eliminate duplicates Z: 28 11.256 1.787 0.189 0.456 0.926 0.667 CB 1.152 28 residues pruned to eliminate duplicates Z: 15 5.723 1.687 0.111 0.427 0.714 0.500 CA 1.233 7 residues pruned to eliminate duplicates Z: 6 3.838 1.396 0.254 0.449 1.000 0.800 CA 1.033 6 residues pruned to eliminate duplicates Z: 58 15.750 1.817 0.309 0.352 0.912 0.386 CB 1.129 61 residues pruned to eliminate duplicates Z: 6 2.419 1.543 0.362 0.106 0.800 0.200 CA 1.062 6 residues pruned to eliminate duplicates Z: 14 8.919 1.841 0.287 0.465 1.000 0.462 CA 1.082 14 residues pruned to eliminate duplicates Z: 16 10.155 1.831 0.395 0.421 0.933 0.467 CA 1.193 20 residues pruned to eliminate duplicates Z: 6 3.115 1.206 0.998 0.435 0.800 0.600 N 0.772 6 residues pruned to eliminate duplicates Z: 16 11.287 1.849 0.520 0.475 0.933 0.533 CA 1.140 17 residues pruned to eliminate duplicates Z: 7 2.838 1.415 0.071 0.384 0.833 0.500 CA 1.038 7 residues pruned to eliminate duplicates Z: 20 12.113 1.842 0.690 0.357 0.842 0.474 CA 1.236 20 residues pruned to eliminate duplicates Z: 16 10.507 1.855 0.668 0.282 0.800 0.400 CB 1.402 16 residues pruned to eliminate duplicates Z: 18 11.485 1.863 0.583 0.344 0.765 0.471 CB 1.463 18 residues pruned to eliminate duplicates Z: 18 10.896 1.835 0.327 0.388 0.882 0.294 CA 1.385 18 residues pruned to eliminate duplicates Z: 18 8.258 1.867 0.335 0.323 0.706 0.353 CA 1.382 18 residues pruned to eliminate duplicates Z: 14 9.934 1.898 0.245 0.396 0.923 0.692 CB 1.410 14 residues pruned to eliminate duplicates Z: 11 13.024 1.930 0.738 0.806 0.800 0.700 CA 1.175 11 residues pruned to eliminate duplicates Z: 8 18.551 2.103 0.790 0.894 1.000 1.000 CA 1.336 8 residues pruned to eliminate duplicates Z: 11 12.597 1.879 0.691 0.749 0.900 0.600 CA 1.115 11 residues pruned to eliminate duplicates Z: 10 14.413 1.966 0.547 0.747 0.889 0.556 CA 1.424 10 residues pruned to eliminate duplicates Z: 9 15.985 2.104 0.510 0.864 0.875 0.500 CA 1.490 9 residues pruned to eliminate duplicates Z: 10 15.229 1.950 0.633 0.860 0.889 0.556 CA 1.319 10 residues pruned to eliminate duplicates Z: 9 13.066 1.960 0.518 0.860 0.875 0.750 CA 1.305 9 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 10 B: 4 C: 210 CC for partial structure against native data = 37.36 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.333, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.387, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.460, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.474, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.480, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.484, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.488, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.490, Connect. = 0.756 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.44 - 3.49 - 3.03 - 2.75 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.00 0.626 0.654 0.597 0.567 0.604 0.644 0.642 0.630 0.610 0.589 0.797 0.805 0.767 0.738 0.766 0.804 0.816 0.800 0.771 0.741 N 1834 1838 1855 1782 1903 1778 1801 2002 1722 1742 Estimated mean FOM = 0.617 Pseudo-free CC = 64.41 % Best trace (cycle 1 with CC 41.29%) was saved as ./2o1q-2.0-parrot-hancs/2o1q-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 3.1 - FFTs and peak-searches 6.2 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 520.7 - Tripeptide search 4011.7 - Chain tracing 0.0 - NCS analysis 10.1 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:57:29 Total time: 4552.36 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 76.26 Used memory is bytes: 7337072