++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:01:26 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: ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.ins Phases from ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.phi Native data from ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.hkl Listing output to ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.lst Phases output to ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.phs Poly-Ala trace output to ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.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 17921 Reflections read from file ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.phi 17921 Reflections read from file ./1o6a-1.9-parrot-mrncs/1o6a-1.9-parrot-mrncs.hkl 17921 Unique data, highest resolution = 1.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000651h^2 +0.000651k^2 -0.000257l^2 +0.000000kl +0.000000hl +0.000000hk 4 Reflections with d > 2.100 and 0 in range 2.100 > d > 1.900 added Density sharpening factor set to 0.90 Fourier grid = 128 x 128 x 23 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|> = 0.794 = 0.294, Contrast = 0.397, Connect. = 0.715 for dens.mod. cycle 1 = 0.294, Contrast = 0.479, Connect. = 0.735 for dens.mod. cycle 2 = 0.294, Contrast = 0.561, Connect. = 0.764 for dens.mod. cycle 3 = 0.294, Contrast = 0.578, Connect. = 0.770 for dens.mod. cycle 4 = 0.294, Contrast = 0.588, Connect. = 0.774 for dens.mod. cycle 5 = 0.294, Contrast = 0.594, Connect. = 0.776 for dens.mod. cycle 6 = 0.295, Contrast = 0.599, Connect. = 0.777 for dens.mod. cycle 7 = 0.295, Contrast = 0.602, Connect. = 0.778 for dens.mod. cycle 8 = 0.294, Contrast = 0.605, Connect. = 0.779 for dens.mod. cycle 9 = 0.294, Contrast = 0.606, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1039 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 51 47.669 2.212 1.142 0.536 0.880 0.680 CB 1.560 B: 43 35.340 2.148 0.888 0.516 0.905 0.571 CB 1.463 C: 21 25.110 2.221 0.808 0.457 0.900 0.550 CB 1.624 21 residues pruned to eliminate duplicates D: 15 15.795 2.190 0.961 0.391 0.786 0.500 CB 1.404 E: 15 16.459 1.929 1.052 0.514 0.857 0.643 CB 1.278 10 residues pruned to eliminate duplicates F: 32 35.516 2.099 0.901 0.629 0.968 0.742 CB 1.463 31 residues pruned to eliminate duplicates G: 20 32.516 2.296 1.122 0.483 0.895 0.474 CB 1.742 21 residues pruned to eliminate duplicates H: 68 41.854 2.157 0.890 0.466 0.851 0.567 CB 1.526 69 residues pruned to eliminate duplicates I: 57 43.201 2.225 0.853 0.484 0.893 0.661 CB 1.593 52 residues pruned to eliminate duplicates J: 55 34.284 2.163 0.880 0.449 0.833 0.574 CB 1.451 55 residues pruned to eliminate duplicates K: 23 34.280 2.186 1.316 0.446 0.955 0.455 CB 1.599 23 residues pruned to eliminate duplicates L: 24 28.435 2.130 1.062 0.401 0.913 0.522 CB 1.641 24 residues pruned to eliminate duplicates M: 57 37.048 2.101 1.017 0.437 0.857 0.625 CB 1.454 57 residues pruned to eliminate duplicates N: 58 48.459 2.150 1.037 0.478 0.947 0.509 CB 1.582 64 residues pruned to eliminate duplicates O: 54 40.746 2.149 0.918 0.507 0.925 0.585 CB 1.459 54 residues pruned to eliminate duplicates P: 17 17.145 1.832 0.981 0.457 0.812 0.562 CA 1.519 Q: 19 30.911 2.286 1.276 0.475 0.944 0.444 CB 1.521 19 residues pruned to eliminate duplicates R: 11 11.482 1.976 1.263 0.442 0.800 0.400 CB 1.077 11 residues pruned to eliminate duplicates S: 42 43.979 2.287 1.136 0.465 0.878 0.585 CB 1.660 42 residues pruned to eliminate duplicates T: 32 22.980 2.031 0.930 0.354 0.871 0.419 CB 1.415 32 residues pruned to eliminate duplicates U: 8 19.592 2.275 0.402 0.876 1.000 0.857 CB 1.688 8 residues pruned to eliminate duplicates V: 47 42.364 2.159 0.941 0.549 0.957 0.674 CB 1.486 47 residues pruned to eliminate duplicates W: 43 45.131 2.299 1.302 0.472 0.833 0.619 CB 1.625 43 residues pruned to eliminate duplicates X: 51 47.567 2.195 1.105 0.549 0.940 0.660 CB 1.476 51 residues pruned to eliminate duplicates Y: 20 16.395 2.050 0.972 0.474 0.789 0.526 CB 1.211 20 residues pruned to eliminate duplicates Z: 50 49.865 2.199 1.071 0.560 0.939 0.714 CB 1.573 50 residues pruned to eliminate duplicates Z: 46 42.492 2.174 1.116 0.479 0.911 0.578 CB 1.544 46 residues pruned to eliminate duplicates Z: 11 9.029 1.871 0.276 0.767 0.800 0.700 CA 1.180 11 residues pruned to eliminate duplicates Z: 47 34.337 2.142 1.007 0.521 0.826 0.630 CB 1.397 64 residues pruned to eliminate duplicates Z: 8 23.218 2.287 0.939 0.881 0.857 0.571 CA 1.672 8 residues pruned to eliminate duplicates Z: 28 25.411 2.110 1.098 0.453 0.852 0.519 CB 1.360 28 residues pruned to eliminate duplicates Z: 41 42.529 2.240 1.076 0.529 0.900 0.575 CB 1.562 41 residues pruned to eliminate duplicates Z: 39 33.582 2.118 0.969 0.516 0.895 0.579 CB 1.438 39 residues pruned to eliminate duplicates Z: 79 58.429 2.206 1.032 0.561 0.923 0.705 CB 1.507 79 residues pruned to eliminate duplicates Z: 41 32.168 2.130 0.837 0.527 0.875 0.650 CB 1.446 41 residues pruned to eliminate duplicates Z: 48 33.546 2.003 0.932 0.485 0.915 0.553 CB 1.403 48 residues pruned to eliminate duplicates Z: 36 33.787 2.202 0.998 0.506 0.886 0.600 CB 1.456 36 residues pruned to eliminate duplicates Z: 10 15.707 2.113 0.538 0.790 0.889 0.556 CA 1.405 10 residues pruned to eliminate duplicates Z: 12 10.104 1.976 0.892 0.274 0.818 0.545 CB 1.287 12 residues pruned to eliminate duplicates Z: 50 34.066 2.161 0.948 0.395 0.857 0.510 CB 1.507 50 residues pruned to eliminate duplicates Z: 9 13.177 2.008 0.225 0.815 1.000 0.500 CA 1.441 9 residues pruned to eliminate duplicates Z: 27 17.225 2.128 0.609 0.343 0.846 0.423 CB 1.384 27 residues pruned to eliminate duplicates Z: 10 11.492 1.918 0.778 0.799 0.889 0.667 CB 0.973 Z: 43 47.622 2.257 1.244 0.499 0.905 0.595 CB 1.605 43 residues pruned to eliminate duplicates Z: 10 18.986 2.017 0.744 0.853 1.000 0.333 CA 1.330 10 residues pruned to eliminate duplicates Z: 80 52.842 2.185 0.944 0.543 0.899 0.671 CB 1.493 90 residues pruned to eliminate duplicates Z: 8 17.312 2.184 0.369 0.898 1.000 0.714 CA 1.565 8 residues pruned to eliminate duplicates Z: 36 31.952 2.114 0.925 0.517 0.886 0.686 CB 1.473 36 residues pruned to eliminate duplicates Z: 8 7.173 2.090 0.413 0.370 0.714 0.571 CA 1.477 8 residues pruned to eliminate duplicates Z: 9 16.223 1.808 0.676 0.911 1.000 0.875 CB 1.342 Z: 17 17.161 1.859 0.750 0.629 0.938 0.688 CB 1.245 17 residues pruned to eliminate duplicates Z: 47 42.349 2.138 1.003 0.554 0.935 0.674 CB 1.481 47 residues pruned to eliminate duplicates Z: 10 10.016 2.060 1.074 0.235 0.778 0.444 CB 1.366 10 residues pruned to eliminate duplicates Z: 10 14.663 1.880 0.410 0.906 1.000 1.000 CA 1.312 10 residues pruned to eliminate duplicates Z: 22 26.898 2.156 1.091 0.463 0.905 0.476 CB 1.494 22 residues pruned to eliminate duplicates Z: 11 16.225 1.815 0.706 0.909 1.000 0.800 CA 1.176 11 residues pruned to eliminate duplicates Z: 39 30.693 2.144 0.831 0.513 0.895 0.553 CB 1.400 48 residues pruned to eliminate duplicates Z: 82 57.372 2.208 1.047 0.495 0.914 0.617 CB 1.551 82 residues pruned to eliminate duplicates Z: 9 17.690 1.836 0.814 0.905 1.000 1.000 CA 1.337 9 residues pruned to eliminate duplicates Z: 10 12.142 1.916 0.837 0.826 0.778 0.556 CA 1.115 Z: 11 15.012 1.874 1.130 0.803 0.800 0.500 CB 1.141 10 residues pruned to eliminate duplicates Z: 17 20.648 1.909 0.962 0.692 0.938 0.750 CB 1.233 17 residues pruned to eliminate duplicates Z: 16 14.441 1.885 0.593 0.556 1.000 0.667 CB 1.176 Z: 39 26.454 2.125 0.842 0.434 0.842 0.526 CB 1.393 39 residues pruned to eliminate duplicates Z: 10 22.144 1.895 1.196 0.836 1.000 0.778 CA 1.327 11 residues pruned to eliminate duplicates Z: 18 19.828 1.795 0.959 0.734 0.941 0.765 CB 1.178 17 residues pruned to eliminate duplicates Z: 28 26.742 2.141 0.908 0.503 0.889 0.556 CB 1.413 29 residues pruned to eliminate duplicates Z: 84 51.388 2.178 0.924 0.534 0.892 0.590 CB 1.459 85 residues pruned to eliminate duplicates Z: 55 45.240 2.175 1.019 0.523 0.944 0.648 CB 1.451 55 residues pruned to eliminate duplicates Z: 15 23.725 2.089 1.168 0.525 0.857 0.643 CB 1.594 15 residues pruned to eliminate duplicates Z: 7 5.696 1.932 0.552 0.371 0.667 0.333 CB 1.336 7 residues pruned to eliminate duplicates Z: 36 28.877 2.139 0.798 0.509 0.914 0.629 CB 1.377 36 residues pruned to eliminate duplicates Z: 22 28.556 2.098 0.866 0.623 1.000 0.810 CB 1.417 22 residues pruned to eliminate duplicates Z: 84 54.058 2.189 1.040 0.531 0.880 0.602 CB 1.465 84 residues pruned to eliminate duplicates Z: 54 45.641 2.217 0.984 0.550 0.887 0.660 CB 1.530 54 residues pruned to eliminate duplicates Z: 76 48.522 2.121 1.015 0.498 0.920 0.627 CB 1.429 76 residues pruned to eliminate duplicates Z: 10 16.185 1.714 0.790 0.872 1.000 0.778 CB 1.282 Z: 38 28.853 2.108 0.922 0.491 0.838 0.541 CB 1.411 48 residues pruned to eliminate duplicates Z: 36 30.861 2.012 1.008 0.569 0.914 0.743 CB 1.321 36 residues pruned to eliminate duplicates Z: 10 15.031 1.711 0.606 0.878 1.000 0.889 CB 1.324 Z: 9 17.841 1.959 0.716 0.911 1.000 0.875 CB 1.330 9 residues pruned to eliminate duplicates Z: 54 44.482 2.179 0.952 0.502 0.943 0.660 CB 1.519 79 residues pruned to eliminate duplicates Z: 46 45.728 2.197 1.082 0.544 0.933 0.600 CB 1.529 46 residues pruned to eliminate duplicates Z: 47 42.777 2.178 1.071 0.536 0.913 0.652 CB 1.479 47 residues pruned to eliminate duplicates Z: 83 63.583 2.225 1.085 0.572 0.939 0.683 CB 1.504 83 residues pruned to eliminate duplicates Z: 31 27.499 1.994 0.994 0.432 0.867 0.567 CB 1.563 31 residues pruned to eliminate duplicates Z: 42 49.772 2.277 1.300 0.515 0.927 0.585 CB 1.578 42 residues pruned to eliminate duplicates Z: 46 43.601 2.019 0.986 0.666 0.933 0.778 CB 1.489 56 residues pruned to eliminate duplicates Z: 43 42.880 2.267 1.057 0.509 0.857 0.738 CB 1.641 30 residues pruned to eliminate duplicates Z: 12 12.460 1.659 0.639 0.909 0.909 0.727 CA 1.079 12 residues pruned to eliminate duplicates Z: 41 35.295 2.155 1.121 0.483 0.875 0.625 CB 1.419 41 residues pruned to eliminate duplicates Z: 80 52.176 2.177 0.937 0.518 0.937 0.633 CB 1.459 80 residues pruned to eliminate duplicates Z: 79 60.353 2.223 1.073 0.545 0.923 0.628 CB 1.538 79 residues pruned to eliminate duplicates Z: 7 3.843 1.709 0.675 0.570 0.667 0.500 CB 0.768 Z: 46 42.206 2.199 1.002 0.534 0.911 0.667 CB 1.517 46 residues pruned to eliminate duplicates Z: 78 57.728 2.210 1.071 0.514 0.922 0.610 CB 1.537 78 residues pruned to eliminate duplicates Z: 43 41.757 2.171 1.191 0.510 0.929 0.690 CB 1.445 43 residues pruned to eliminate duplicates Z: 10 9.429 2.011 0.854 0.364 0.778 0.444 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 7.782 1.899 1.428 0.608 0.800 0.600 N 0.852 Z: 8 23.716 2.103 1.070 0.878 1.000 0.714 CA 1.494 Z: 15 22.830 2.141 0.988 0.579 0.857 0.500 CB 1.550 15 residues pruned to eliminate duplicates Z: 56 46.474 2.194 1.052 0.521 0.909 0.618 CB 1.500 56 residues pruned to eliminate duplicates Z: 6 19.237 1.929 1.375 0.837 1.000 1.000 CB 1.405 Z: 23 21.431 2.098 0.833 0.447 0.864 0.636 CB 1.453 23 residues pruned to eliminate duplicates Z: 9 12.099 1.728 0.504 0.876 1.000 1.000 CB 1.197 9 residues pruned to eliminate duplicates Z: 32 25.382 2.161 0.941 0.428 0.871 0.484 CB 1.344 33 residues pruned to eliminate duplicates Z: 10 3.957 1.532 0.062 0.373 0.778 0.667 CB 1.195 Z: 45 48.512 2.225 1.108 0.529 0.977 0.727 CB 1.551 45 residues pruned to eliminate duplicates Z: 28 23.653 2.119 1.177 0.437 0.778 0.481 CB 1.354 28 residues pruned to eliminate duplicates Z: 14 25.875 2.108 1.298 0.612 0.846 0.692 CA 1.575 14 residues pruned to eliminate duplicates Z: 9 6.503 1.428 0.300 0.630 0.875 0.875 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 14.943 1.899 0.984 0.830 0.875 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 32 40.493 2.295 0.977 0.512 0.903 0.645 CB 1.753 32 residues pruned to eliminate duplicates Z: 54 40.258 2.112 0.988 0.519 0.906 0.623 CB 1.427 54 residues pruned to eliminate duplicates Z: 34 30.299 2.136 1.085 0.425 0.818 0.394 CB 1.565 34 residues pruned to eliminate duplicates Z: 40 27.495 2.094 0.860 0.397 0.846 0.487 CB 1.489 40 residues pruned to eliminate duplicates Z: 21 27.485 2.160 0.810 0.538 1.000 0.700 CB 1.514 5 residues pruned to eliminate duplicates Z: 46 41.129 2.162 1.045 0.522 0.933 0.644 CB 1.454 70 residues pruned to eliminate duplicates Z: 10 17.888 1.847 0.905 0.888 0.889 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 26 32.682 2.137 1.010 0.603 0.960 0.640 CB 1.438 Z: 23 26.875 2.106 0.974 0.503 0.909 0.545 CB 1.511 23 residues pruned to eliminate duplicates Z: 10 18.649 1.691 0.978 0.901 1.000 1.000 CB 1.326 Z: 50 42.709 2.200 1.016 0.517 0.898 0.694 CB 1.506 76 residues pruned to eliminate duplicates Z: 9 17.513 1.971 0.884 0.821 1.000 0.375 CB 1.262 Z: 55 28.822 2.051 0.850 0.383 0.796 0.500 CB 1.471 55 residues pruned to eliminate duplicates Z: 35 39.880 2.325 1.181 0.524 0.824 0.676 CB 1.601 20 residues pruned to eliminate duplicates Z: 8 7.401 1.479 0.572 0.679 1.000 0.714 CB 1.020 8 residues pruned to eliminate duplicates Z: 59 32.219 2.051 0.978 0.429 0.828 0.500 CB 1.357 69 residues pruned to eliminate duplicates Z: 9 3.423 1.411 0.536 0.291 0.625 0.250 N 1.130 Z: 18 18.997 2.042 1.047 0.503 0.882 0.529 CB 1.245 18 residues pruned to eliminate duplicates Z: 6 3.799 1.393 0.232 0.546 1.000 0.400 CB 0.947 Z: 6 4.280 1.609 0.808 0.426 1.000 0.400 CB 0.711 6 residues pruned to eliminate duplicates Z: 8 6.430 1.902 0.662 0.835 0.571 0.571 CB 1.008 8 residues pruned to eliminate duplicates Z: 37 33.728 2.107 1.054 0.553 0.889 0.667 CB 1.388 22 residues pruned to eliminate duplicates Z: 17 19.151 1.910 0.853 0.651 0.875 0.812 CB 1.343 17 residues pruned to eliminate duplicates Z: 10 10.150 1.680 0.481 0.803 0.889 0.444 CB 1.174 10 residues pruned to eliminate duplicates Z: 7 10.165 1.437 1.096 0.832 0.833 0.500 O 1.242 7 residues pruned to eliminate duplicates Z: 36 19.237 1.904 0.983 0.388 0.800 0.600 CB 1.212 36 residues pruned to eliminate duplicates Z: 6 3.056 1.281 0.175 0.666 0.800 0.600 CA 0.973 Z: 11 10.143 1.892 0.605 0.396 0.900 0.500 CA 1.310 11 residues pruned to eliminate duplicates Z: 41 39.576 2.160 1.044 0.572 0.925 0.750 CB 1.429 41 residues pruned to eliminate duplicates Z: 9 8.435 1.812 0.514 0.719 1.000 0.625 CB 0.892 Z: 62 46.473 2.232 1.072 0.504 0.869 0.672 CB 1.475 62 residues pruned to eliminate duplicates Z: 9 16.644 1.793 0.803 0.900 1.000 0.875 CB 1.300 9 residues pruned to eliminate duplicates Z: 14 13.919 2.055 1.422 0.465 0.846 0.692 CB 0.950 14 residues pruned to eliminate duplicates Z: 10 18.997 2.064 0.886 0.691 0.889 0.778 CA 1.536 10 residues pruned to eliminate duplicates Z: 53 45.780 2.203 1.102 0.505 0.923 0.596 CB 1.478 62 residues pruned to eliminate duplicates Z: 9 14.541 1.760 0.585 0.920 1.000 1.000 CB 1.298 Z: 6 4.120 1.605 1.214 0.479 1.000 0.600 CB 0.530 Z: 23 16.806 1.921 0.834 0.396 0.818 0.591 CB 1.387 23 residues pruned to eliminate duplicates Z: 8 3.652 1.468 0.305 0.272 0.714 0.286 N 1.307 Z: 41 25.142 2.009 0.741 0.463 0.875 0.600 CB 1.348 41 residues pruned to eliminate duplicates Z: 9 3.432 1.445 0.609 0.526 0.750 0.625 CB 0.679 Z: 53 39.200 2.119 0.970 0.499 0.885 0.635 CB 1.473 53 residues pruned to eliminate duplicates Z: 14 20.935 1.936 0.649 0.769 1.000 0.846 CA 1.433 14 residues pruned to eliminate duplicates Z: 7 3.195 1.337 0.903 0.240 0.667 0.500 C 1.040 7 residues pruned to eliminate duplicates Z: 35 35.506 2.114 0.898 0.592 0.971 0.735 CB 1.432 35 residues pruned to eliminate duplicates Z: 8 9.308 1.616 0.487 0.873 1.000 1.000 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 4.247 1.453 0.222 0.848 1.000 0.833 CB 0.725 Z: 6 2.708 1.298 0.704 0.329 1.000 0.400 CB 0.660 Z: 7 6.272 1.543 0.530 0.466 1.000 0.500 CB 1.122 Z: 57 42.895 2.196 1.036 0.430 0.875 0.571 CB 1.575 57 residues pruned to eliminate duplicates Z: 8 3.805 1.402 0.191 0.451 0.857 0.571 CA 1.057 Z: 11 8.738 1.785 0.814 0.400 0.800 0.500 CA 1.186 11 residues pruned to eliminate duplicates Z: 54 38.706 2.178 0.913 0.459 0.906 0.604 CB 1.469 54 residues pruned to eliminate duplicates Z: 29 37.689 2.134 0.970 0.604 0.964 0.679 CB 1.592 29 residues pruned to eliminate duplicates Z: 10 4.823 1.496 0.073 0.403 1.000 0.556 CB 1.108 Z: 10 8.317 1.602 0.447 0.575 0.889 0.778 CB 1.251 9 residues pruned to eliminate duplicates Z: 18 18.009 2.040 0.732 0.439 0.882 0.529 CB 1.492 18 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 8 B: 104 C: 10 CC for partial structure against native data = 35.34 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.295, Contrast = 0.419, Connect. = 0.686 for dens.mod. cycle 1 = 0.293, Contrast = 0.488, Connect. = 0.723 for dens.mod. cycle 2 = 0.293, Contrast = 0.569, Connect. = 0.756 for dens.mod. cycle 3 = 0.292, Contrast = 0.581, Connect. = 0.763 for dens.mod. cycle 4 = 0.291, Contrast = 0.593, Connect. = 0.767 for dens.mod. cycle 5 = 0.290, Contrast = 0.600, Connect. = 0.770 for dens.mod. cycle 6 = 0.290, Contrast = 0.604, Connect. = 0.773 for dens.mod. cycle 7 = 0.290, Contrast = 0.607, Connect. = 0.774 for dens.mod. cycle 8 = 0.290, Contrast = 0.609, Connect. = 0.776 for dens.mod. cycle 9 = 0.290, Contrast = 0.609, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1150 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 79 53.234 2.158 0.969 0.519 0.923 0.679 CB 1.508 B: 19 23.408 2.305 0.531 0.471 0.944 0.611 CB 1.705 C: 54 45.494 2.227 0.941 0.503 0.887 0.604 CB 1.625 54 residues pruned to eliminate duplicates D: 51 48.431 2.287 0.935 0.549 0.940 0.660 CB 1.570 19 residues pruned to eliminate duplicates E: 56 48.307 2.244 0.905 0.501 0.927 0.545 CB 1.642 56 residues pruned to eliminate duplicates F: 44 44.654 2.287 0.863 0.504 0.953 0.535 CB 1.670 42 residues pruned to eliminate duplicates G: 47 38.274 2.089 1.087 0.519 0.891 0.717 CB 1.426 47 residues pruned to eliminate duplicates H: 84 59.543 2.214 0.913 0.561 0.940 0.602 CB 1.547 53 residues pruned to eliminate duplicates I: 78 60.845 2.280 1.040 0.507 0.922 0.610 CB 1.606 129 residues pruned to eliminate duplicates J: 84 60.173 2.218 1.014 0.560 0.916 0.639 CB 1.524 84 residues pruned to eliminate duplicates K: 11 16.054 1.988 0.468 0.675 1.000 0.500 CA 1.481 11 residues pruned to eliminate duplicates L: 9 13.140 2.114 0.341 0.806 0.875 0.750 CA 1.434 9 residues pruned to eliminate duplicates M: 10 13.229 2.068 0.308 0.849 0.889 0.667 CA 1.360 10 residues pruned to eliminate duplicates N: 62 45.593 2.209 0.952 0.501 0.902 0.525 CB 1.501 62 residues pruned to eliminate duplicates O: 44 41.657 2.304 0.959 0.472 0.884 0.558 CB 1.639 36 residues pruned to eliminate duplicates P: 51 46.346 2.265 0.985 0.538 0.940 0.680 CB 1.495 51 residues pruned to eliminate duplicates Q: 37 37.558 2.280 0.752 0.527 0.944 0.583 CB 1.616 37 residues pruned to eliminate duplicates R: 39 32.792 2.181 0.896 0.435 0.895 0.447 CB 1.538 39 residues pruned to eliminate duplicates S: 46 36.532 2.050 0.833 0.550 0.956 0.667 CB 1.445 46 residues pruned to eliminate duplicates T: 21 28.084 2.242 0.910 0.518 0.900 0.700 CA 1.601 21 residues pruned to eliminate duplicates U: 10 16.674 2.072 0.752 0.799 0.889 0.444 CA 1.326 10 residues pruned to eliminate duplicates V: 29 23.158 1.991 0.770 0.547 0.964 0.500 CB 1.230 W: 12 16.026 2.137 1.250 0.342 0.818 0.455 CB 1.460 12 residues pruned to eliminate duplicates X: 57 45.082 2.244 0.963 0.424 0.893 0.518 CB 1.658 57 residues pruned to eliminate duplicates Y: 53 36.526 2.158 0.927 0.458 0.827 0.577 CB 1.537 53 residues pruned to eliminate duplicates Z: 56 49.583 2.298 1.018 0.535 0.891 0.618 CB 1.564 56 residues pruned to eliminate duplicates Z: 21 25.986 2.213 0.754 0.477 0.950 0.750 CB 1.613 21 residues pruned to eliminate duplicates Z: 40 28.351 2.111 0.891 0.400 0.923 0.615 CB 1.370 40 residues pruned to eliminate duplicates Z: 36 24.663 2.082 0.780 0.355 0.829 0.486 CB 1.588 36 residues pruned to eliminate duplicates Z: 17 20.030 1.892 0.744 0.634 1.000 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 51 34.714 2.162 0.893 0.379 0.840 0.560 CB 1.625 51 residues pruned to eliminate duplicates Z: 50 46.729 2.245 0.944 0.544 0.939 0.694 CB 1.561 50 residues pruned to eliminate duplicates Z: 11 12.068 1.947 0.519 0.781 0.900 0.700 CA 1.119 11 residues pruned to eliminate duplicates Z: 41 46.641 2.312 1.000 0.525 0.925 0.650 CB 1.682 41 residues pruned to eliminate duplicates Z: 64 47.674 2.204 0.915 0.480 0.889 0.603 CB 1.633 64 residues pruned to eliminate duplicates Z: 22 28.730 2.239 0.834 0.503 0.905 0.476 CB 1.683 22 residues pruned to eliminate duplicates Z: 70 44.763 2.141 0.878 0.466 0.899 0.609 CB 1.543 70 residues pruned to eliminate duplicates Z: 55 45.499 2.223 0.866 0.537 0.889 0.611 CB 1.619 55 residues pruned to eliminate duplicates Z: 56 47.959 2.289 0.938 0.508 0.909 0.582 CB 1.591 56 residues pruned to eliminate duplicates Z: 29 24.619 2.028 0.792 0.546 0.893 0.571 CB 1.371 29 residues pruned to eliminate duplicates Z: 55 38.288 2.189 0.830 0.410 0.907 0.519 CB 1.575 55 residues pruned to eliminate duplicates Z: 50 52.614 2.324 1.022 0.561 0.939 0.571 CB 1.606 50 residues pruned to eliminate duplicates Z: 14 20.971 2.176 1.013 0.553 0.769 0.538 CA 1.639 14 residues pruned to eliminate duplicates Z: 62 52.077 2.259 0.941 0.522 0.869 0.623 CB 1.713 62 residues pruned to eliminate duplicates Z: 11 17.146 1.835 0.645 0.856 1.000 0.900 CA 1.324 11 residues pruned to eliminate duplicates Z: 53 40.098 2.229 0.859 0.468 0.846 0.654 CB 1.638 53 residues pruned to eliminate duplicates Z: 60 43.293 2.217 0.967 0.477 0.915 0.661 CB 1.445 60 residues pruned to eliminate duplicates Z: 56 49.746 2.246 0.904 0.529 0.927 0.618 CB 1.644 56 residues pruned to eliminate duplicates Z: 33 31.604 2.265 0.871 0.459 0.844 0.531 CB 1.628 33 residues pruned to eliminate duplicates Z: 50 47.246 2.273 0.970 0.533 0.918 0.571 CB 1.589 16 residues pruned to eliminate duplicates Z: 50 50.978 2.294 0.957 0.570 0.939 0.551 CB 1.614 50 residues pruned to eliminate duplicates Z: 56 43.437 2.229 0.821 0.505 0.873 0.636 CB 1.646 56 residues pruned to eliminate duplicates Z: 17 20.433 1.961 0.893 0.660 0.938 0.750 CB 1.265 17 residues pruned to eliminate duplicates Z: 30 33.809 2.207 0.808 0.542 0.966 0.586 CB 1.563 30 residues pruned to eliminate duplicates Z: 10 13.950 2.074 0.244 0.850 1.000 1.000 CA 1.334 10 residues pruned to eliminate duplicates Z: 10 14.171 1.919 0.543 0.876 0.889 0.889 CA 1.304 10 residues pruned to eliminate duplicates Z: 111 65.139 2.271 0.902 0.509 0.891 0.627 CB 1.600 111 residues pruned to eliminate duplicates Z: 58 50.934 2.293 0.975 0.504 0.930 0.614 CB 1.597 58 residues pruned to eliminate duplicates Z: 10 16.369 2.075 0.700 0.771 1.000 0.667 CA 1.216 10 residues pruned to eliminate duplicates Z: 46 41.571 2.141 1.051 0.532 0.911 0.689 CB 1.501 46 residues pruned to eliminate duplicates Z: 57 49.573 2.155 1.035 0.532 0.982 0.607 CB 1.491 57 residues pruned to eliminate duplicates Z: 26 21.690 2.023 0.938 0.410 0.840 0.480 CB 1.448 26 residues pruned to eliminate duplicates Z: 84 58.768 2.206 0.977 0.545 0.940 0.651 CB 1.505 113 residues pruned to eliminate duplicates Z: 43 39.233 2.292 0.866 0.471 0.857 0.595 CB 1.700 43 residues pruned to eliminate duplicates Z: 53 36.931 2.150 0.893 0.461 0.904 0.615 CB 1.448 53 residues pruned to eliminate duplicates Z: 10 16.807 2.001 1.136 0.523 0.889 0.444 CA 1.442 10 residues pruned to eliminate duplicates Z: 37 37.416 2.272 0.826 0.534 0.889 0.611 CB 1.636 37 residues pruned to eliminate duplicates Z: 9 15.495 1.910 0.975 0.854 1.000 1.000 CA 1.073 Z: 46 37.326 2.119 1.008 0.507 0.867 0.644 CB 1.499 55 residues pruned to eliminate duplicates Z: 9 4.966 1.466 0.668 0.332 0.750 0.375 CA 1.150 Z: 6 4.606 1.646 0.420 0.595 0.800 0.800 CB 1.006 Z: 10 18.072 1.933 0.755 0.880 0.889 0.889 CA 1.448 16 residues pruned to eliminate duplicates Z: 11 17.335 1.839 0.550 0.834 1.000 0.800 CB 1.441 11 residues pruned to eliminate duplicates Z: 38 23.379 2.014 0.794 0.433 0.865 0.541 CB 1.318 38 residues pruned to eliminate duplicates Z: 79 51.306 2.135 0.900 0.526 0.936 0.679 CB 1.491 79 residues pruned to eliminate duplicates Z: 24 20.562 1.910 0.866 0.592 0.826 0.609 CA 1.333 24 residues pruned to eliminate duplicates Z: 50 48.311 2.274 0.998 0.543 0.918 0.612 CB 1.586 51 residues pruned to eliminate duplicates Z: 32 29.608 2.266 0.869 0.400 0.839 0.548 CB 1.664 32 residues pruned to eliminate duplicates Z: 7 2.480 1.576 0.104 0.505 0.667 0.500 CA 0.868 Z: 9 14.606 2.164 0.890 0.587 0.875 0.625 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 17.158 1.788 0.677 0.903 1.000 0.889 CB 1.359 Z: 11 15.721 1.738 0.481 0.910 1.000 0.800 CA 1.369 11 residues pruned to eliminate duplicates Z: 9 13.674 1.780 1.028 0.882 1.000 0.750 CA 0.969 Z: 14 22.808 2.235 1.023 0.511 0.923 0.615 CA 1.499 14 residues pruned to eliminate duplicates Z: 10 19.002 1.975 0.758 0.873 0.889 0.556 CA 1.495 10 residues pruned to eliminate duplicates Z: 77 53.125 2.224 0.979 0.504 0.882 0.632 CB 1.564 77 residues pruned to eliminate duplicates Z: 10 18.729 1.770 0.878 0.902 1.000 0.889 CB 1.339 10 residues pruned to eliminate duplicates Z: 64 48.862 2.287 0.845 0.496 0.937 0.587 CB 1.564 70 residues pruned to eliminate duplicates Z: 48 28.526 2.040 0.888 0.437 0.872 0.553 CB 1.321 48 residues pruned to eliminate duplicates Z: 65 52.664 2.195 0.955 0.506 0.938 0.641 CB 1.627 56 residues pruned to eliminate duplicates Z: 56 40.371 2.216 0.781 0.499 0.891 0.582 CB 1.550 56 residues pruned to eliminate duplicates Z: 10 15.180 1.721 0.604 0.901 1.000 0.889 CB 1.309 10 residues pruned to eliminate duplicates Z: 10 15.835 1.740 0.830 0.882 1.000 0.889 CB 1.200 10 residues pruned to eliminate duplicates Z: 10 16.540 2.069 0.420 0.810 1.000 0.556 CA 1.432 10 residues pruned to eliminate duplicates Z: 11 11.995 1.827 0.225 0.900 1.000 0.900 CA 1.211 11 residues pruned to eliminate duplicates Z: 34 22.147 2.081 0.839 0.443 0.788 0.485 CB 1.356 34 residues pruned to eliminate duplicates Z: 40 26.874 1.977 0.766 0.548 0.872 0.615 CB 1.350 40 residues pruned to eliminate duplicates Z: 36 33.084 2.095 0.868 0.526 0.886 0.571 CB 1.572 36 residues pruned to eliminate duplicates Z: 10 18.413 1.903 0.954 0.864 0.889 0.778 CB 1.362 10 residues pruned to eliminate duplicates Z: 7 16.240 1.927 1.005 0.798 1.000 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 28 23.866 2.064 0.854 0.413 0.889 0.519 CB 1.479 28 residues pruned to eliminate duplicates Z: 52 37.796 2.138 0.937 0.484 0.882 0.627 CB 1.472 52 residues pruned to eliminate duplicates Z: 7 3.416 1.737 0.171 0.488 0.667 0.333 CB 1.041 Z: 46 41.200 2.139 0.998 0.545 0.933 0.622 CB 1.474 46 residues pruned to eliminate duplicates Z: 10 15.296 1.846 0.709 0.878 0.889 0.889 CB 1.319 10 residues pruned to eliminate duplicates Z: 49 38.588 2.108 1.036 0.511 0.896 0.646 CB 1.433 49 residues pruned to eliminate duplicates Z: 46 28.934 2.067 0.959 0.519 0.867 0.667 CB 1.207 46 residues pruned to eliminate duplicates Z: 6 4.582 1.698 0.209 0.322 0.800 0.800 N 1.518 Z: 10 18.955 1.928 0.877 0.903 0.889 0.889 CA 1.400 10 residues pruned to eliminate duplicates Z: 39 41.642 2.258 0.943 0.576 0.947 0.711 CB 1.511 39 residues pruned to eliminate duplicates Z: 29 20.552 1.974 0.645 0.553 0.929 0.714 CB 1.223 10 residues pruned to eliminate duplicates Z: 27 24.164 2.205 0.835 0.434 0.885 0.577 CB 1.418 27 residues pruned to eliminate duplicates Z: 58 37.390 2.094 0.837 0.495 0.912 0.596 CB 1.419 58 residues pruned to eliminate duplicates Z: 10 17.824 1.788 0.722 0.904 1.000 1.000 CB 1.375 10 residues pruned to eliminate duplicates Z: 29 27.678 2.187 0.877 0.435 0.893 0.643 CB 1.526 29 residues pruned to eliminate duplicates Z: 50 49.888 2.314 0.956 0.551 0.939 0.633 CB 1.595 50 residues pruned to eliminate duplicates Z: 53 50.878 2.295 1.116 0.503 0.885 0.635 CB 1.637 53 residues pruned to eliminate duplicates Z: 49 54.940 2.316 1.114 0.567 0.958 0.667 CB 1.585 49 residues pruned to eliminate duplicates Z: 29 24.173 2.009 0.770 0.590 0.893 0.750 CB 1.320 29 residues pruned to eliminate duplicates Z: 9 4.201 1.635 0.465 0.308 0.875 0.375 CB 0.877 Z: 9 10.291 1.761 0.694 0.774 1.000 0.500 CB 0.957 9 residues pruned to eliminate duplicates Z: 7 7.223 1.773 0.265 0.761 1.000 0.667 CB 1.043 Z: 13 12.735 1.729 0.780 0.643 0.917 0.750 CA 1.141 12 residues pruned to eliminate duplicates Z: 10 15.784 1.879 0.764 0.876 0.889 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 42 37.111 2.155 0.990 0.470 0.902 0.537 CB 1.544 51 residues pruned to eliminate duplicates Z: 23 27.201 2.107 0.921 0.512 0.864 0.545 CB 1.641 23 residues pruned to eliminate duplicates Z: 45 40.289 2.135 1.027 0.513 0.955 0.682 CB 1.452 45 residues pruned to eliminate duplicates Z: 83 56.039 2.210 0.929 0.529 0.927 0.537 CB 1.522 90 residues pruned to eliminate duplicates Z: 7 7.883 1.760 0.316 0.755 1.000 0.833 CB 1.107 Z: 10 16.592 1.797 0.817 0.856 1.000 0.778 CB 1.249 Z: 8 16.638 2.108 0.638 0.762 1.000 0.571 CA 1.443 8 residues pruned to eliminate duplicates Z: 43 43.740 2.269 0.892 0.541 0.905 0.643 CB 1.668 43 residues pruned to eliminate duplicates Z: 49 40.374 2.171 1.100 0.457 0.875 0.583 CB 1.525 49 residues pruned to eliminate duplicates Z: 8 3.583 1.142 0.723 0.609 0.714 0.429 N 0.869 8 residues pruned to eliminate duplicates Z: 27 22.883 1.994 0.815 0.526 0.885 0.654 CB 1.366 37 residues pruned to eliminate duplicates 6 1.960 1.711 0.315 0.330 0.400 0.400 CA 1.173 ? Z: 10 14.396 1.893 0.610 0.849 1.000 0.333 CA 1.167 10 residues pruned to eliminate duplicates Z: 10 12.049 2.031 0.737 0.470 0.889 0.556 CB 1.320 10 residues pruned to eliminate duplicates Z: 32 32.992 2.188 0.841 0.534 0.871 0.613 CA 1.634 32 residues pruned to eliminate duplicates Z: 17 20.147 2.272 0.791 0.434 0.812 0.375 CA 1.630 17 residues pruned to eliminate duplicates Z: 6 5.500 1.364 0.576 0.680 1.000 0.400 CA 0.970 Z: 12 2.997 1.484 0.667 0.225 0.545 0.455 CB 0.924 Z: 17 12.004 2.026 0.665 0.423 0.875 0.625 CB 1.102 16 residues pruned to eliminate duplicates Z: 34 34.872 2.317 0.912 0.459 0.909 0.606 CB 1.572 34 residues pruned to eliminate duplicates Z: 22 32.493 2.324 0.921 0.527 0.952 0.524 CB 1.624 22 residues pruned to eliminate duplicates Z: 14 22.093 2.093 0.978 0.644 0.846 0.769 CA 1.530 14 residues pruned to eliminate duplicates Z: 38 45.105 2.239 0.893 0.625 0.973 0.784 CB 1.598 38 residues pruned to eliminate duplicates Z: 33 21.848 2.147 0.692 0.371 0.812 0.500 CB 1.503 33 residues pruned to eliminate duplicates Z: 10 17.710 1.884 0.824 0.902 0.889 0.556 CB 1.378 10 residues pruned to eliminate duplicates Z: 36 33.060 2.154 0.932 0.523 0.857 0.657 CB 1.531 36 residues pruned to eliminate duplicates Z: 51 45.495 2.243 1.044 0.476 0.920 0.500 CB 1.564 51 residues pruned to eliminate duplicates Z: 6 5.643 1.781 0.314 0.644 0.800 0.600 CB 1.178 Z: 61 40.285 2.152 1.000 0.482 0.850 0.633 CB 1.448 61 residues pruned to eliminate duplicates Z: 30 29.462 2.087 0.707 0.585 0.897 0.690 CB 1.579 30 residues pruned to eliminate duplicates Z: 15 25.142 1.997 0.860 0.778 1.000 0.857 CA 1.416 15 residues pruned to eliminate duplicates Z: 39 39.864 2.237 1.121 0.502 0.842 0.579 CB 1.615 39 residues pruned to eliminate duplicates Z: 31 44.471 2.215 0.925 0.683 1.000 0.767 CB 1.610 38 residues pruned to eliminate duplicates Z: 56 52.201 2.289 1.118 0.549 0.909 0.636 CB 1.523 56 residues pruned to eliminate duplicates Z: 10 6.240 1.650 0.629 0.379 0.778 0.333 CB 1.132 Z: 78 53.354 2.205 0.946 0.530 0.896 0.623 CB 1.535 78 residues pruned to eliminate duplicates Z: 10 16.139 1.785 0.721 0.908 1.000 0.667 CB 1.244 10 residues pruned to eliminate duplicates Z: 44 31.794 2.075 0.814 0.558 0.860 0.628 CB 1.416 44 residues pruned to eliminate duplicates Z: 20 21.969 2.039 0.921 0.588 0.895 0.684 CB 1.321 20 residues pruned to eliminate duplicates Z: 21 28.122 2.151 0.820 0.548 0.950 0.700 CA 1.613 21 residues pruned to eliminate duplicates Z: 56 53.428 2.214 1.118 0.505 0.945 0.655 CB 1.617 56 residues pruned to eliminate duplicates Z: 22 12.713 2.030 0.872 0.335 0.810 0.571 CB 1.080 22 residues pruned to eliminate duplicates Z: 8 9.245 1.983 0.655 0.388 1.000 0.429 CA 1.199 8 residues pruned to eliminate duplicates Z: 75 44.918 2.168 0.853 0.487 0.865 0.568 CB 1.523 75 residues pruned to eliminate duplicates Z: 30 24.872 1.953 0.690 0.548 0.966 0.586 CB 1.383 30 residues pruned to eliminate duplicates Z: 24 14.157 1.960 0.435 0.395 0.826 0.435 CB 1.419 24 residues pruned to eliminate duplicates Z: 11 15.827 1.740 0.896 0.909 0.900 0.800 CA 1.196 11 residues pruned to eliminate duplicates Z: 7 4.176 1.420 0.170 0.663 1.000 0.833 CB 0.882 Z: 72 50.448 2.210 0.938 0.517 0.930 0.648 CB 1.478 72 residues pruned to eliminate duplicates Z: 8 3.032 1.765 0.391 0.287 0.857 0.286 CB 0.692 6 residues pruned to eliminate duplicates Z: 15 19.037 1.929 0.999 0.505 1.000 0.571 CB 1.313 15 residues pruned to eliminate duplicates Z: 10 2.533 1.166 0.144 0.386 0.889 0.556 N 0.804 Z: 51 50.417 2.303 0.890 0.549 0.920 0.640 CB 1.697 51 residues pruned to eliminate duplicates Z: 32 28.476 1.948 0.812 0.570 0.935 0.484 CB 1.447 62 residues pruned to eliminate duplicates Z: 7 3.645 1.630 0.162 0.851 0.667 0.667 CB 0.872 Z: 34 30.966 2.024 0.988 0.559 0.909 0.727 CB 1.391 34 residues pruned to eliminate duplicates Z: 47 39.623 2.255 0.929 0.443 0.913 0.565 CB 1.560 47 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 50 54.948 2.299 1.021 0.589 0.939 0.755 CB 1.652 57 residues pruned to eliminate duplicates Z: 50 53.766 2.298 0.984 0.565 0.980 0.612 CB 1.614 50 residues pruned to eliminate duplicates Z: 16 30.140 2.104 1.085 0.694 1.000 0.867 CB 1.486 16 residues pruned to eliminate duplicates Z: 56 55.475 2.276 0.996 0.550 0.945 0.673 CB 1.659 56 residues pruned to eliminate duplicates Z: 51 51.226 2.281 0.926 0.574 0.940 0.680 CB 1.634 51 residues pruned to eliminate duplicates Z: 18 19.756 1.896 0.802 0.565 0.941 0.706 CB 1.399 18 residues pruned to eliminate duplicates Z: 42 48.519 2.389 1.011 0.542 0.902 0.683 CB 1.677 42 residues pruned to eliminate duplicates Z: 51 52.371 2.274 1.085 0.569 0.940 0.660 CB 1.555 51 residues pruned to eliminate duplicates Z: 51 51.158 2.313 1.002 0.567 0.920 0.700 CB 1.592 51 residues pruned to eliminate duplicates Z: 56 50.094 2.267 1.033 0.515 0.909 0.709 CB 1.589 56 residues pruned to eliminate duplicates Z: 42 47.220 2.349 0.974 0.493 0.927 0.585 CB 1.729 42 residues pruned to eliminate duplicates Z: 56 51.092 2.292 1.027 0.518 0.927 0.564 CB 1.570 56 residues pruned to eliminate duplicates Z: 75 49.946 2.238 0.979 0.473 0.905 0.595 CB 1.488 75 residues pruned to eliminate duplicates Z: 44 46.724 2.319 1.014 0.460 0.930 0.605 CB 1.708 44 residues pruned to eliminate duplicates Z: 43 36.200 2.249 0.857 0.453 0.857 0.643 CB 1.637 43 residues pruned to eliminate duplicates Z: 84 55.925 2.215 0.940 0.543 0.916 0.651 CB 1.496 84 residues pruned to eliminate duplicates Z: 57 50.535 2.291 0.984 0.524 0.929 0.607 CB 1.562 57 residues pruned to eliminate duplicates Z: 58 44.503 2.251 0.907 0.485 0.930 0.667 CB 1.499 58 residues pruned to eliminate duplicates Z: 84 61.957 2.232 0.978 0.557 0.952 0.663 CB 1.531 84 residues pruned to eliminate duplicates Z: 50 42.448 2.207 0.994 0.485 0.898 0.571 CB 1.558 50 residues pruned to eliminate duplicates Z: 43 44.092 2.336 1.007 0.486 0.905 0.643 CB 1.627 43 residues pruned to eliminate duplicates Z: 42 48.002 2.298 1.020 0.503 0.951 0.585 CB 1.692 42 residues pruned to eliminate duplicates Z: 41 47.514 2.386 1.018 0.480 0.925 0.575 CB 1.722 41 residues pruned to eliminate duplicates Z: 50 57.047 2.315 1.096 0.587 0.959 0.653 CB 1.611 50 residues pruned to eliminate duplicates Z: 84 60.235 2.228 0.968 0.534 0.952 0.639 CB 1.532 84 residues pruned to eliminate duplicates Z: 45 46.911 2.274 1.013 0.497 0.932 0.591 CB 1.663 45 residues pruned to eliminate duplicates Z: 57 45.056 2.245 0.946 0.481 0.893 0.607 CB 1.573 57 residues pruned to eliminate duplicates Z: 47 34.639 2.118 0.846 0.473 0.891 0.565 CB 1.507 47 residues pruned to eliminate duplicates Z: 42 49.401 2.343 0.960 0.541 0.902 0.585 CB 1.788 41 residues pruned to eliminate duplicates Z: 6 6.736 2.066 0.730 0.310 0.800 0.800 CB 1.301 Z: 8 7.718 1.483 1.170 0.489 0.857 0.714 CB 1.069 Z: 7 7.387 1.641 0.749 0.522 1.000 0.667 CA 1.028 7 residues pruned to eliminate duplicates Z: 79 59.577 2.280 0.986 0.499 0.936 0.551 CB 1.593 79 residues pruned to eliminate duplicates Z: 30 26.032 2.170 0.942 0.408 0.828 0.483 CB 1.526 30 residues pruned to eliminate duplicates Z: 56 49.465 2.293 0.960 0.534 0.909 0.600 CB 1.578 56 residues pruned to eliminate duplicates Z: 23 35.341 2.217 1.091 0.472 1.000 0.500 CB 1.673 23 residues pruned to eliminate duplicates Z: 57 49.505 2.260 0.953 0.515 0.946 0.625 CB 1.561 57 residues pruned to eliminate duplicates Z: 27 27.531 2.250 0.856 0.400 0.885 0.462 CB 1.624 27 residues pruned to eliminate duplicates Z: 58 54.996 2.288 1.081 0.524 0.947 0.649 CB 1.577 58 residues pruned to eliminate duplicates Z: 87 51.151 2.214 0.899 0.464 0.907 0.570 CB 1.500 87 residues pruned to eliminate duplicates Z: 43 43.318 2.289 1.056 0.470 0.881 0.595 CB 1.663 43 residues pruned to eliminate duplicates Z: 13 14.791 2.070 1.247 0.349 0.917 0.500 CB 1.179 13 residues pruned to eliminate duplicates Z: 43 37.421 2.147 0.948 0.551 0.881 0.619 CB 1.492 43 residues pruned to eliminate duplicates Z: 57 54.193 2.270 0.967 0.521 1.000 0.589 CB 1.589 57 residues pruned to eliminate duplicates Z: 40 27.462 2.044 0.728 0.496 0.897 0.436 CB 1.393 40 residues pruned to eliminate duplicates Z: 9 9.365 2.116 1.118 0.291 0.750 0.375 CB 1.245 9 residues pruned to eliminate duplicates Z: 14 14.065 2.137 0.993 0.298 0.769 0.385 CB 1.493 14 residues pruned to eliminate duplicates Z: 58 46.424 2.293 0.965 0.525 0.912 0.579 CB 1.460 58 residues pruned to eliminate duplicates Z: 84 57.243 2.218 0.916 0.549 0.928 0.602 CB 1.519 84 residues pruned to eliminate duplicates Z: 54 38.498 2.134 0.899 0.504 0.925 0.528 CB 1.406 54 residues pruned to eliminate duplicates Z: 84 53.849 2.188 0.869 0.520 0.940 0.554 CB 1.508 84 residues pruned to eliminate duplicates Z: 13 11.639 2.082 0.792 0.289 0.750 0.417 CB 1.522 13 residues pruned to eliminate duplicates Z: 47 46.218 2.310 1.003 0.461 0.891 0.543 CB 1.720 47 residues pruned to eliminate duplicates Z: 79 59.903 2.296 1.004 0.496 0.910 0.590 CB 1.627 79 residues pruned to eliminate duplicates Z: 34 30.863 2.158 0.940 0.400 0.879 0.424 CB 1.623 34 residues pruned to eliminate duplicates Z: 23 26.795 2.141 1.027 0.453 0.909 0.636 CB 1.519 23 residues pruned to eliminate duplicates Z: 53 33.342 2.043 0.883 0.444 0.865 0.615 CB 1.472 53 residues pruned to eliminate duplicates Z: 24 26.229 2.104 0.832 0.494 0.957 0.522 CA 1.492 24 residues pruned to eliminate duplicates Z: 22 29.181 2.154 0.996 0.481 0.952 0.714 CB 1.586 22 residues pruned to eliminate duplicates Z: 53 43.722 2.231 1.038 0.491 0.885 0.558 CB 1.521 53 residues pruned to eliminate duplicates Z: 93 53.796 2.230 0.943 0.468 0.891 0.533 CB 1.500 93 residues pruned to eliminate duplicates Z: 57 40.596 2.220 0.989 0.392 0.857 0.518 CB 1.606 57 residues pruned to eliminate duplicates Z: 40 32.094 2.043 0.781 0.496 0.949 0.641 CB 1.495 40 residues pruned to eliminate duplicates Z: 44 40.763 2.327 0.944 0.448 0.860 0.535 CB 1.685 44 residues pruned to eliminate duplicates Z: 20 27.805 2.246 1.006 0.501 0.947 0.579 CB 1.493 20 residues pruned to eliminate duplicates Z: 55 44.913 2.214 0.895 0.555 0.907 0.611 CB 1.523 55 residues pruned to eliminate duplicates Z: 55 46.183 2.230 0.832 0.520 0.944 0.556 CB 1.597 55 residues pruned to eliminate duplicates Z: 21 26.792 2.220 0.931 0.494 0.950 0.550 CB 1.480 21 residues pruned to eliminate duplicates Z: 39 37.189 2.174 0.947 0.521 0.947 0.632 CB 1.473 39 residues pruned to eliminate duplicates Z: 12 19.755 2.259 1.174 0.404 0.909 0.636 CB 1.476 12 residues pruned to eliminate duplicates Z: 42 40.852 2.295 0.984 0.483 0.878 0.512 CB 1.624 42 residues pruned to eliminate duplicates Z: 30 27.739 2.128 1.017 0.407 0.862 0.552 CB 1.536 30 residues pruned to eliminate duplicates Z: 39 29.084 2.178 0.663 0.439 0.895 0.579 CB 1.551 39 residues pruned to eliminate duplicates Z: 39 37.723 2.228 0.792 0.517 0.921 0.605 CB 1.636 39 residues pruned to eliminate duplicates Z: 39 25.871 2.178 0.871 0.370 0.737 0.447 CB 1.606 39 residues pruned to eliminate duplicates Z: 112 74.306 2.270 0.971 0.522 0.946 0.604 CB 1.630 124 residues pruned to eliminate duplicates Z: 8 7.409 1.718 0.621 0.422 0.857 0.429 C 1.272 8 residues pruned to eliminate duplicates Z: 34 33.953 2.316 0.762 0.509 0.879 0.636 CB 1.632 34 residues pruned to eliminate duplicates Z: 63 51.518 2.269 0.979 0.474 0.903 0.581 CB 1.656 64 residues pruned to eliminate duplicates Z: 6 9.208 1.910 0.730 0.421 1.000 1.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 74 53.777 2.204 0.993 0.508 0.918 0.658 CB 1.548 74 residues pruned to eliminate duplicates Z: 112 71.896 2.277 0.994 0.499 0.928 0.604 CB 1.621 112 residues pruned to eliminate duplicates Z: 54 42.919 2.250 0.765 0.518 0.906 0.547 CB 1.610 53 residues pruned to eliminate duplicates Z: 6 3.597 1.751 0.212 0.247 0.800 0.400 CA 1.268 6 residues pruned to eliminate duplicates Z: 56 41.505 2.167 0.839 0.481 0.927 0.545 CB 1.544 56 residues pruned to eliminate duplicates Z: 66 48.827 2.258 0.903 0.467 0.892 0.508 CB 1.633 66 residues pruned to eliminate duplicates Z: 41 33.871 2.209 0.775 0.503 0.875 0.550 CB 1.556 40 residues pruned to eliminate duplicates Z: 6 3.971 1.903 1.166 0.267 0.800 0.400 CB 0.702 6 residues pruned to eliminate duplicates Z: 39 38.108 2.268 0.831 0.501 0.895 0.605 CB 1.662 40 residues pruned to eliminate duplicates Z: 6 6.295 1.952 1.059 0.378 0.600 0.400 CB 1.329 6 residues pruned to eliminate duplicates Z: 81 60.649 2.291 0.903 0.490 0.938 0.625 CB 1.677 81 residues pruned to eliminate duplicates Z: 8 5.976 1.664 0.863 0.233 0.857 0.143 CA 1.159 8 residues pruned to eliminate duplicates Z: 68 49.297 2.229 0.900 0.465 0.896 0.582 CB 1.645 68 residues pruned to eliminate duplicates Z: 36 34.494 2.220 0.694 0.536 0.914 0.714 CB 1.637 36 residues pruned to eliminate duplicates Z: 79 53.417 2.205 0.917 0.529 0.923 0.679 CB 1.506 79 residues pruned to eliminate duplicates Z: 29 29.404 2.248 0.627 0.547 0.893 0.571 CB 1.625 29 residues pruned to eliminate duplicates Z: 79 59.562 2.231 0.975 0.534 0.962 0.590 CB 1.539 79 residues pruned to eliminate duplicates Z: 35 36.352 2.262 0.820 0.508 0.912 0.588 CB 1.648 35 residues pruned to eliminate duplicates Z: 55 45.257 2.236 0.904 0.478 0.889 0.574 CB 1.665 55 residues pruned to eliminate duplicates Z: 19 27.367 2.084 0.947 0.578 0.944 0.611 CA 1.562 19 residues pruned to eliminate duplicates Z: 30 36.521 2.224 0.969 0.553 0.931 0.759 CB 1.579 29 residues pruned to eliminate duplicates Z: 10 16.668 1.929 0.825 0.875 0.889 0.778 CA 1.291 10 residues pruned to eliminate duplicates Z: 41 40.639 2.220 0.881 0.516 0.950 0.625 CB 1.594 41 residues pruned to eliminate duplicates Z: 56 49.205 2.263 0.977 0.495 0.891 0.600 CB 1.673 57 residues pruned to eliminate duplicates Z: 11 17.784 1.836 0.871 0.854 0.900 0.600 CA 1.344 11 residues pruned to eliminate duplicates Z: 11 10.147 1.671 0.116 0.906 1.000 0.900 CA 1.224 Z: 10 13.981 1.727 0.509 0.898 1.000 0.778 CB 1.280 11 residues pruned to eliminate duplicates Z: 10 13.169 1.741 0.592 0.883 1.000 0.889 CB 1.145 10 residues pruned to eliminate duplicates Z: 10 15.039 1.762 0.495 0.899 1.000 1.000 CA 1.360 10 residues pruned to eliminate duplicates Z: 8 12.010 1.712 0.625 0.872 1.000 0.857 CB 1.189 8 residues pruned to eliminate duplicates Z: 14 13.428 1.859 0.484 0.632 0.846 0.769 CB 1.410 9 residues pruned to eliminate duplicates Z: 10 13.555 1.776 0.386 0.901 1.000 1.000 CB 1.310 10 residues pruned to eliminate duplicates Z: 53 41.923 2.202 0.957 0.514 0.904 0.577 CB 1.473 70 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 6 B: 4 C: 104 CC for partial structure against native data = 33.85 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.291, Contrast = 0.435, Connect. = 0.682 for dens.mod. cycle 1 = 0.290, Contrast = 0.505, Connect. = 0.714 for dens.mod. cycle 2 = 0.290, Contrast = 0.583, Connect. = 0.750 for dens.mod. cycle 3 = 0.290, Contrast = 0.591, Connect. = 0.758 for dens.mod. cycle 4 = 0.290, Contrast = 0.602, Connect. = 0.763 for dens.mod. cycle 5 = 0.290, Contrast = 0.605, Connect. = 0.768 for dens.mod. cycle 6 = 0.290, Contrast = 0.610, Connect. = 0.769 for dens.mod. cycle 7 = 0.290, Contrast = 0.610, Connect. = 0.772 for dens.mod. cycle 8 = 0.290, Contrast = 0.612, Connect. = 0.773 for dens.mod. cycle 9 = 0.290, Contrast = 0.611, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1168 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 261 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 58 43.257 2.217 0.871 0.508 0.895 0.579 CB 1.531 B: 36 33.748 2.182 0.736 0.503 0.943 0.629 CB 1.592 C: 42 50.695 2.390 0.982 0.540 0.927 0.610 CB 1.734 51 residues pruned to eliminate duplicates D: 56 33.638 2.042 0.792 0.461 0.909 0.582 CB 1.420 30 residues pruned to eliminate duplicates E: 28 17.398 2.010 0.722 0.387 0.815 0.593 CA 1.339 F: 22 27.611 2.263 0.760 0.452 0.905 0.476 CB 1.756 22 residues pruned to eliminate duplicates G: 24 20.748 2.067 0.883 0.484 0.739 0.522 CB 1.528 28 residues pruned to eliminate duplicates H: 10 12.222 2.054 0.198 0.868 0.889 0.778 CA 1.361 10 residues pruned to eliminate duplicates I: 73 48.864 2.255 0.873 0.481 0.917 0.542 CB 1.517 65 residues pruned to eliminate duplicates J: 48 38.056 2.275 0.844 0.418 0.872 0.574 CB 1.652 72 residues pruned to eliminate duplicates K: 26 23.889 2.083 0.832 0.490 0.840 0.560 CB 1.506 L: 56 49.056 2.238 1.068 0.506 0.909 0.618 CB 1.562 50 residues pruned to eliminate duplicates M: 44 41.716 2.287 0.951 0.480 0.884 0.535 CB 1.646 44 residues pruned to eliminate duplicates N: 50 43.225 2.198 0.871 0.562 0.959 0.653 CB 1.474 50 residues pruned to eliminate duplicates O: 33 30.984 2.266 0.944 0.407 0.875 0.594 CB 1.567 66 residues pruned to eliminate duplicates P: 10 11.122 2.076 0.177 0.800 1.000 0.778 CA 1.167 10 residues pruned to eliminate duplicates Q: 81 47.433 2.136 0.824 0.509 0.913 0.650 CB 1.478 81 residues pruned to eliminate duplicates R: 10 15.699 2.062 0.644 0.814 1.000 0.889 CA 1.175 10 residues pruned to eliminate duplicates S: 43 45.505 2.263 0.856 0.498 1.000 0.643 CB 1.675 43 residues pruned to eliminate duplicates T: 56 44.638 2.197 0.825 0.516 0.927 0.600 CB 1.594 56 residues pruned to eliminate duplicates U: 83 51.989 2.198 0.837 0.524 0.939 0.646 CB 1.478 83 residues pruned to eliminate duplicates V: 50 44.962 2.229 0.882 0.552 0.939 0.612 CB 1.551 50 residues pruned to eliminate duplicates W: 42 46.858 2.337 0.974 0.505 0.927 0.659 CB 1.703 42 residues pruned to eliminate duplicates X: 28 17.664 1.931 0.847 0.447 0.889 0.593 CB 1.132 Y: 27 25.611 2.211 0.777 0.452 0.846 0.577 CB 1.588 27 residues pruned to eliminate duplicates Z: 41 31.695 2.214 0.814 0.419 0.900 0.600 CB 1.509 41 residues pruned to eliminate duplicates Z: 111 68.723 2.267 0.943 0.508 0.909 0.564 CB 1.624 112 residues pruned to eliminate duplicates Z: 10 17.482 2.103 0.659 0.873 0.889 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 29 26.915 2.101 0.974 0.420 0.893 0.607 CB 1.494 29 residues pruned to eliminate duplicates Z: 41 37.918 2.260 0.995 0.387 0.925 0.525 CB 1.621 41 residues pruned to eliminate duplicates Z: 42 41.383 2.270 0.948 0.530 0.878 0.610 CB 1.616 42 residues pruned to eliminate duplicates Z: 44 40.217 2.241 0.896 0.460 0.930 0.535 CB 1.616 44 residues pruned to eliminate duplicates Z: 39 34.750 2.183 0.867 0.506 0.868 0.605 CB 1.583 38 residues pruned to eliminate duplicates Z: 55 50.511 2.281 1.034 0.547 0.926 0.667 CB 1.528 61 residues pruned to eliminate duplicates Z: 52 34.312 2.053 0.891 0.487 0.882 0.608 CB 1.421 52 residues pruned to eliminate duplicates Z: 10 12.897 1.876 0.447 0.868 0.889 0.778 CA 1.303 10 residues pruned to eliminate duplicates Z: 42 44.133 2.354 1.056 0.512 0.854 0.610 CB 1.649 42 residues pruned to eliminate duplicates Z: 44 38.315 2.207 0.829 0.519 0.884 0.581 CB 1.608 44 residues pruned to eliminate duplicates Z: 10 12.836 1.902 0.407 0.772 1.000 0.444 CA 1.257 10 residues pruned to eliminate duplicates Z: 16 19.076 1.908 1.033 0.661 0.933 0.733 CB 1.172 16 residues pruned to eliminate duplicates Z: 15 13.065 1.950 0.560 0.555 0.929 0.714 CB 1.172 15 residues pruned to eliminate duplicates Z: 11 15.497 1.837 0.544 0.914 1.000 0.900 CA 1.222 11 residues pruned to eliminate duplicates Z: 8 14.486 2.216 0.181 0.877 1.000 0.857 CA 1.519 8 residues pruned to eliminate duplicates Z: 11 12.446 1.823 0.536 0.840 1.000 0.400 CA 1.049 11 residues pruned to eliminate duplicates Z: 80 53.698 2.179 0.883 0.531 0.937 0.608 CB 1.525 80 residues pruned to eliminate duplicates Z: 36 33.304 2.181 0.706 0.507 0.943 0.657 CB 1.594 36 residues pruned to eliminate duplicates Z: 38 40.704 2.226 0.909 0.546 0.892 0.622 CB 1.688 40 residues pruned to eliminate duplicates Z: 8 19.261 2.310 0.588 0.870 0.857 0.571 CA 1.690 8 residues pruned to eliminate duplicates Z: 14 19.183 1.962 0.754 0.623 1.000 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 26 26.586 2.211 0.811 0.429 0.920 0.560 CA 1.553 26 residues pruned to eliminate duplicates Z: 26 27.474 2.109 0.804 0.532 0.920 0.640 CB 1.522 24 residues pruned to eliminate duplicates Z: 7 7.130 1.839 0.854 0.516 0.833 0.667 CB 1.008 Z: 16 18.989 2.023 0.953 0.517 0.800 0.533 CB 1.525 16 residues pruned to eliminate duplicates Z: 10 13.683 1.920 0.434 0.864 0.889 0.889 CA 1.367 10 residues pruned to eliminate duplicates Z: 10 16.763 2.154 0.724 0.773 0.889 0.444 CA 1.329 10 residues pruned to eliminate duplicates Z: 81 49.953 2.170 0.887 0.509 0.925 0.588 CB 1.462 109 residues pruned to eliminate duplicates Z: 10 15.416 1.936 0.323 0.893 1.000 0.889 CA 1.442 10 residues pruned to eliminate duplicates Z: 32 37.941 2.071 0.932 0.644 0.968 0.806 CB 1.539 31 residues pruned to eliminate duplicates Z: 24 19.731 2.198 0.708 0.374 0.826 0.348 CB 1.518 24 residues pruned to eliminate duplicates Z: 49 49.947 2.301 0.960 0.538 0.958 0.625 CB 1.607 49 residues pruned to eliminate duplicates Z: 10 17.415 2.146 0.894 0.484 0.889 0.667 CA 1.633 10 residues pruned to eliminate duplicates Z: 10 12.139 1.763 0.779 0.788 0.889 0.778 CA 1.127 Z: 31 25.238 2.163 0.837 0.402 0.800 0.667 CB 1.607 31 residues pruned to eliminate duplicates Z: 42 48.690 2.337 1.027 0.550 0.927 0.659 CB 1.649 42 residues pruned to eliminate duplicates Z: 111 65.540 2.250 0.799 0.504 0.964 0.591 CB 1.595 111 residues pruned to eliminate duplicates Z: 23 23.698 2.148 0.875 0.474 0.818 0.591 CB 1.574 23 residues pruned to eliminate duplicates Z: 37 31.188 2.099 0.880 0.509 0.889 0.500 CB 1.468 37 residues pruned to eliminate duplicates Z: 79 50.302 2.183 0.914 0.511 0.897 0.628 CB 1.503 89 residues pruned to eliminate duplicates Z: 7 2.174 1.692 -0.228 0.381 0.833 0.333 CB 0.925 Z: 39 36.119 2.246 0.799 0.516 0.868 0.579 CB 1.644 40 residues pruned to eliminate duplicates Z: 15 12.631 1.847 0.770 0.567 0.857 0.786 CB 1.129 Z: 6 6.410 1.812 0.702 0.496 0.800 0.600 CB 1.166 Z: 80 51.542 2.172 0.904 0.516 0.911 0.633 CB 1.514 95 residues pruned to eliminate duplicates Z: 107 53.386 2.129 0.880 0.491 0.868 0.632 CB 1.507 79 residues pruned to eliminate duplicates Z: 6 3.353 1.597 0.552 0.600 0.800 0.600 CB 0.688 Z: 80 53.067 2.174 0.932 0.509 0.911 0.620 CB 1.546 80 residues pruned to eliminate duplicates Z: 7 4.300 1.626 0.377 0.396 0.833 0.333 CB 1.050 Z: 17 12.828 1.993 0.954 0.405 0.938 0.500 CB 0.970 17 residues pruned to eliminate duplicates Z: 23 20.812 2.084 0.845 0.503 0.818 0.545 CB 1.406 29 residues pruned to eliminate duplicates Z: 9 12.498 1.752 1.076 0.814 0.875 0.625 CA 1.057 Z: 44 47.052 2.305 0.990 0.537 0.907 0.628 CB 1.664 43 residues pruned to eliminate duplicates Z: 6 7.614 1.887 0.695 0.648 0.800 0.800 CB 1.159 Z: 26 24.849 2.265 0.957 0.457 0.720 0.480 CB 1.627 26 residues pruned to eliminate duplicates Z: 8 11.206 1.582 0.578 0.894 1.000 1.000 CB 1.217 8 residues pruned to eliminate duplicates Z: 53 33.554 2.110 0.825 0.431 0.904 0.538 CB 1.436 53 residues pruned to eliminate duplicates Z: 81 50.506 2.188 0.882 0.536 0.913 0.688 CB 1.450 81 residues pruned to eliminate duplicates Z: 14 19.157 2.059 0.909 0.479 0.923 0.615 CB 1.497 14 residues pruned to eliminate duplicates Z: 52 26.225 2.086 0.621 0.414 0.922 0.471 CB 1.289 52 residues pruned to eliminate duplicates Z: 41 37.434 2.213 0.797 0.549 0.875 0.650 CB 1.622 41 residues pruned to eliminate duplicates Z: 49 52.520 2.293 1.041 0.571 0.958 0.708 CB 1.579 49 residues pruned to eliminate duplicates Z: 6 2.709 1.659 0.038 0.299 0.600 0.600 N 1.468 Z: 45 37.857 2.128 0.997 0.529 0.886 0.659 CB 1.472 45 residues pruned to eliminate duplicates Z: 6 3.580 1.572 0.079 0.745 0.800 0.600 CB 0.948 Z: 10 17.333 1.880 0.759 0.898 0.889 0.889 CB 1.405 Z: 22 29.867 2.194 0.972 0.501 0.905 0.667 CA 1.664 22 residues pruned to eliminate duplicates Z: 8 4.421 1.695 0.185 0.637 0.857 0.429 CB 0.854 8 residues pruned to eliminate duplicates Z: 9 11.654 1.697 0.420 0.897 1.000 0.875 CB 1.223 9 residues pruned to eliminate duplicates Z: 16 15.530 1.919 0.765 0.509 0.867 0.600 CA 1.354 Z: 10 15.882 1.632 0.775 0.904 1.000 0.667 CA 1.301 10 residues pruned to eliminate duplicates Z: 8 14.365 1.838 1.127 0.901 1.000 0.286 CB 0.991 8 residues pruned to eliminate duplicates Z: 28 20.142 1.957 0.666 0.410 0.926 0.630 CB 1.411 37 residues pruned to eliminate duplicates Z: 20 34.213 2.346 0.953 0.564 1.000 0.579 CB 1.610 20 residues pruned to eliminate duplicates Z: 23 25.425 2.125 0.852 0.522 0.818 0.636 CB 1.647 23 residues pruned to eliminate duplicates Z: 11 16.062 1.817 0.617 0.868 1.000 0.600 CA 1.264 10 residues pruned to eliminate duplicates Z: 6 3.726 1.772 -0.039 0.390 0.800 0.200 CB 1.374 Z: 10 8.949 1.689 0.778 0.869 0.889 0.889 CA 0.817 Z: 43 46.509 2.297 0.863 0.535 0.905 0.571 CB 1.791 33 residues pruned to eliminate duplicates Z: 10 17.461 1.676 0.853 0.910 1.000 0.889 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 9.236 1.918 0.595 0.396 0.778 0.222 CB 1.444 10 residues pruned to eliminate duplicates Z: 10 20.154 1.941 1.112 0.857 0.889 0.556 CA 1.359 10 residues pruned to eliminate duplicates Z: 55 44.730 2.244 0.843 0.527 0.907 0.593 CB 1.580 66 residues pruned to eliminate duplicates Z: 10 16.189 1.889 0.746 0.897 0.889 0.889 CA 1.318 Z: 11 13.118 1.890 0.781 0.612 0.900 0.900 CB 1.231 11 residues pruned to eliminate duplicates Z: 35 45.290 2.379 0.947 0.557 0.941 0.676 CB 1.686 20 residues pruned to eliminate duplicates Z: 22 21.982 1.975 0.803 0.545 0.905 0.667 CA 1.425 24 residues pruned to eliminate duplicates Z: 42 38.390 2.202 0.871 0.528 0.951 0.683 CB 1.488 26 residues pruned to eliminate duplicates Z: 6 4.009 1.611 0.775 0.468 0.800 0.600 CA 0.809 6 residues pruned to eliminate duplicates Z: 23 27.233 2.196 0.892 0.500 0.864 0.636 CB 1.618 23 residues pruned to eliminate duplicates Z: 10 13.665 1.658 0.686 0.885 1.000 0.778 CB 1.177 10 residues pruned to eliminate duplicates Z: 21 23.803 1.943 0.803 0.675 1.000 0.700 CB 1.293 21 residues pruned to eliminate duplicates Z: 29 27.820 2.230 0.941 0.473 0.821 0.571 CB 1.519 29 residues pruned to eliminate duplicates Z: 6 2.611 1.685 0.314 0.283 0.800 0.200 CA 0.843 6 residues pruned to eliminate duplicates Z: 9 17.224 1.756 0.778 0.922 1.000 1.000 CB 1.371 9 residues pruned to eliminate duplicates Z: 83 56.292 2.177 0.983 0.564 0.915 0.683 CB 1.479 83 residues pruned to eliminate duplicates Z: 9 14.737 2.157 0.896 0.552 0.750 0.625 CA 1.614 9 residues pruned to eliminate duplicates Z: 57 41.823 2.113 0.973 0.501 0.893 0.536 CB 1.499 57 residues pruned to eliminate duplicates Z: 16 16.213 1.712 0.736 0.692 0.933 0.667 CB 1.265 16 residues pruned to eliminate duplicates Z: 18 19.497 2.012 1.074 0.511 0.882 0.588 CB 1.270 18 residues pruned to eliminate duplicates Z: 11 16.157 1.624 0.772 0.880 1.000 0.800 CA 1.287 11 residues pruned to eliminate duplicates Z: 12 6.867 1.664 0.676 0.429 0.818 0.545 CB 0.976 12 residues pruned to eliminate duplicates Z: 56 41.107 2.243 0.761 0.492 0.891 0.618 CB 1.588 56 residues pruned to eliminate duplicates Z: 6 2.791 1.507 0.749 0.297 0.600 0.400 CB 0.990 Z: 7 3.116 1.415 0.554 0.330 0.833 0.500 N 0.836 Z: 15 7.385 1.688 0.590 0.336 0.714 0.357 CB 1.231 15 residues pruned to eliminate duplicates Z: 8 7.412 1.604 0.467 0.817 1.000 0.857 CB 0.904 8 residues pruned to eliminate duplicates Z: 10 18.861 1.901 0.958 0.898 0.889 0.778 CA 1.359 10 residues pruned to eliminate duplicates Z: 10 24.596 2.163 0.958 0.758 1.000 0.667 CA 1.538 10 residues pruned to eliminate duplicates Z: 10 13.931 1.891 0.717 0.833 0.889 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 34 27.388 1.979 0.919 0.558 0.909 0.697 CB 1.305 34 residues pruned to eliminate duplicates Z: 49 47.602 2.292 0.860 0.578 0.938 0.708 CB 1.595 49 residues pruned to eliminate duplicates Z: 11 21.961 1.832 0.909 0.909 1.000 0.500 CA 1.409 11 residues pruned to eliminate duplicates Z: 10 18.042 1.864 0.854 0.899 0.889 0.556 CA 1.400 10 residues pruned to eliminate duplicates Z: 11 11.488 1.694 0.759 0.689 0.900 0.600 CB 1.139 Z: 21 21.517 1.915 0.643 0.693 0.950 0.700 CB 1.350 21 residues pruned to eliminate duplicates Z: 7 5.154 1.517 0.897 0.385 0.833 0.333 CB 0.992 Z: 7 2.512 1.305 0.773 0.349 0.667 0.333 CA 0.783 Z: 11 15.138 1.781 0.899 0.894 0.800 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 10 9.653 1.734 0.852 0.796 0.889 0.667 CA 0.870 10 residues pruned to eliminate duplicates Z: 32 30.600 2.121 0.729 0.566 0.903 0.645 CA 1.557 11 residues pruned to eliminate duplicates Z: 11 8.521 1.658 0.680 0.528 0.800 0.700 CB 1.176 12 residues pruned to eliminate duplicates Z: 24 14.786 1.998 0.685 0.281 0.826 0.435 CB 1.421 24 residues pruned to eliminate duplicates Z: 12 14.295 1.663 0.772 0.882 0.909 0.545 CA 1.164 12 residues pruned to eliminate duplicates 6 1.386 1.433 0.236 0.317 0.800 0.400 CB 0.536 ? Z: 36 43.342 2.283 1.062 0.568 0.943 0.714 CB 1.546 37 residues pruned to eliminate duplicates Z: 46 36.995 2.087 1.099 0.504 0.889 0.578 CB 1.411 70 residues pruned to eliminate duplicates Z: 66 38.835 2.112 0.655 0.498 0.923 0.554 CB 1.496 96 residues pruned to eliminate duplicates Z: 18 22.263 2.095 0.962 0.456 0.882 0.471 CB 1.558 18 residues pruned to eliminate duplicates Z: 38 32.334 2.100 0.814 0.504 0.946 0.676 CB 1.469 38 residues pruned to eliminate duplicates Z: 83 48.892 2.147 0.886 0.528 0.927 0.610 CB 1.399 83 residues pruned to eliminate duplicates Z: 10 13.977 1.874 0.323 0.874 1.000 0.778 CA 1.367 Z: 56 45.437 2.263 0.931 0.501 0.909 0.655 CB 1.541 56 residues pruned to eliminate duplicates Z: 17 24.430 2.219 1.035 0.545 0.750 0.562 CA 1.725 17 residues pruned to eliminate duplicates Z: 38 33.055 2.007 0.970 0.557 0.919 0.676 CB 1.415 38 residues pruned to eliminate duplicates Z: 7 4.818 1.868 0.170 0.333 1.000 0.833 CB 1.080 8 residues pruned to eliminate duplicates Z: 30 33.054 2.151 0.828 0.585 0.897 0.655 CB 1.604 10 residues pruned to eliminate duplicates Z: 8 14.514 1.706 1.024 0.919 1.000 1.000 CB 1.120 8 residues pruned to eliminate duplicates 6 1.812 1.616 0.399 0.516 0.800 0.600 N 0.441 ? Z: 42 35.600 2.177 0.840 0.506 0.854 0.585 CB 1.617 42 residues pruned to eliminate duplicates Z: 11 8.404 1.477 0.627 0.558 0.900 0.600 CB 1.162 Z: 46 41.558 2.290 0.870 0.516 0.867 0.600 CB 1.643 46 residues pruned to eliminate duplicates Z: 39 40.848 2.314 0.841 0.514 0.921 0.684 CB 1.665 39 residues pruned to eliminate duplicates Z: 6 2.948 1.352 0.485 0.415 0.800 0.400 C 0.897 Z: 24 22.067 1.961 0.897 0.449 0.826 0.522 CB 1.577 24 residues pruned to eliminate duplicates Z: 10 13.641 1.713 0.993 0.852 1.000 0.556 CB 0.985 Z: 10 4.788 1.769 0.463 0.477 0.667 0.556 CB 0.946 10 residues pruned to eliminate duplicates 6 1.336 1.458 0.254 0.265 0.600 0.600 CB 0.712 ? Z: 8 22.432 2.155 0.832 0.859 1.000 0.571 CA 1.580 8 residues pruned to eliminate duplicates Z: 25 32.873 2.141 0.910 0.607 1.000 0.750 CB 1.482 24 residues pruned to eliminate duplicates Z: 7 6.296 1.760 0.185 0.438 1.000 0.833 CB 1.314 Z: 7 2.306 1.533 0.121 0.352 0.667 0.333 CB 0.965 Z: 6 5.154 1.631 0.321 0.716 1.000 0.600 CB 0.880 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.903 1.326 0.778 0.523 0.800 0.800 O 0.905 6 residues pruned to eliminate duplicates Z: 6 5.894 1.654 0.837 0.446 0.800 0.400 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 5.582 1.719 0.959 0.408 0.600 0.400 CB 1.360 6 residues pruned to eliminate duplicates Z: 56 47.848 2.264 0.972 0.525 0.891 0.673 CB 1.583 56 residues pruned to eliminate duplicates Z: 58 47.403 2.254 0.878 0.529 0.877 0.632 CB 1.643 58 residues pruned to eliminate duplicates Z: 56 43.829 2.244 0.833 0.490 0.909 0.618 CB 1.596 56 residues pruned to eliminate duplicates Z: 57 50.198 2.289 0.931 0.509 0.911 0.536 CB 1.652 57 residues pruned to eliminate duplicates Z: 55 44.080 2.283 0.824 0.527 0.889 0.630 CB 1.578 56 residues pruned to eliminate duplicates Z: 11 18.920 2.215 0.881 0.616 1.000 0.800 CA 1.288 11 residues pruned to eliminate duplicates Z: 57 51.387 2.280 1.020 0.505 0.946 0.571 CB 1.568 57 residues pruned to eliminate duplicates Z: 7 18.868 2.419 0.365 0.892 1.000 1.000 CA 1.676 7 residues pruned to eliminate duplicates Z: 50 47.122 2.242 0.989 0.551 0.918 0.633 CB 1.564 50 residues pruned to eliminate duplicates Z: 54 50.603 2.253 0.983 0.536 0.962 0.660 CB 1.561 53 residues pruned to eliminate duplicates Z: 9 15.196 2.212 0.821 0.812 0.875 0.625 CA 1.162 9 residues pruned to eliminate duplicates Z: 47 40.838 2.264 0.853 0.438 0.913 0.674 CB 1.676 47 residues pruned to eliminate duplicates Z: 42 43.411 2.315 0.867 0.522 0.902 0.659 CB 1.701 42 residues pruned to eliminate duplicates Z: 56 42.948 2.217 0.823 0.503 0.945 0.655 CB 1.512 56 residues pruned to eliminate duplicates Z: 50 49.642 2.243 0.938 0.565 0.959 0.653 CB 1.596 50 residues pruned to eliminate duplicates Z: 51 48.672 2.190 0.919 0.594 0.980 0.760 CB 1.527 51 residues pruned to eliminate duplicates Z: 50 51.606 2.225 1.041 0.585 0.980 0.673 CB 1.528 50 residues pruned to eliminate duplicates Z: 44 44.838 2.315 0.834 0.549 0.907 0.721 CB 1.693 32 residues pruned to eliminate duplicates Z: 6 9.136 1.897 0.759 0.356 1.000 0.800 CA 1.431 Z: 6 9.402 1.942 0.916 0.376 0.800 0.600 CA 1.613 6 residues pruned to eliminate duplicates Z: 8 6.762 1.643 0.645 0.396 0.857 0.571 CA 1.231 15 residues pruned to eliminate duplicates Z: 7 6.726 1.798 0.389 0.401 0.833 0.833 CA 1.464 7 residues pruned to eliminate duplicates Z: 22 31.363 2.223 1.119 0.450 1.000 0.619 CB 1.529 22 residues pruned to eliminate duplicates Z: 42 45.589 2.321 0.941 0.534 0.927 0.659 CB 1.649 9 residues pruned to eliminate duplicates Z: 8 4.461 1.679 0.463 0.260 0.714 0.571 CA 1.264 6 residues pruned to eliminate duplicates Z: 9 7.577 1.773 0.261 0.554 1.000 0.750 CB 1.137 Z: 6 8.101 1.695 0.743 0.441 1.000 0.200 CA 1.304 5 residues pruned to eliminate duplicates Z: 7 5.396 1.833 0.818 0.286 0.833 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 48 38.878 2.222 0.902 0.431 0.894 0.638 CB 1.612 58 residues pruned to eliminate duplicates Z: 27 32.460 2.294 0.865 0.464 0.923 0.500 CB 1.672 27 residues pruned to eliminate duplicates Z: 28 34.947 2.314 0.963 0.449 0.889 0.444 CB 1.756 Z: 7 8.084 1.475 1.380 0.347 1.000 0.500 C 1.110 7 residues pruned to eliminate duplicates Z: 55 50.887 2.305 1.021 0.528 0.926 0.593 CB 1.561 83 residues pruned to eliminate duplicates Z: 8 9.593 2.037 0.954 0.270 0.714 0.286 CB 1.657 8 residues pruned to eliminate duplicates Z: 25 22.189 2.047 0.923 0.477 0.792 0.500 CB 1.488 25 residues pruned to eliminate duplicates Z: 42 32.807 2.215 0.789 0.362 0.902 0.488 CB 1.663 42 residues pruned to eliminate duplicates Z: 38 32.833 2.249 0.896 0.372 0.865 0.432 CB 1.677 38 residues pruned to eliminate duplicates Z: 54 36.640 2.242 0.834 0.363 0.887 0.453 CB 1.600 54 residues pruned to eliminate duplicates Z: 22 28.633 2.276 0.927 0.487 0.857 0.571 CA 1.683 22 residues pruned to eliminate duplicates Z: 22 27.311 2.177 1.109 0.499 0.857 0.667 CA 1.516 22 residues pruned to eliminate duplicates Z: 39 33.158 2.236 0.908 0.359 0.895 0.526 CB 1.641 39 residues pruned to eliminate duplicates Z: 53 37.637 2.072 1.015 0.503 0.885 0.635 CB 1.409 64 residues pruned to eliminate duplicates Z: 22 26.999 2.229 1.093 0.493 0.810 0.667 CB 1.571 22 residues pruned to eliminate duplicates Z: 25 30.962 2.280 0.942 0.497 0.875 0.667 CA 1.636 25 residues pruned to eliminate duplicates Z: 46 39.527 2.100 1.074 0.513 0.911 0.622 CB 1.466 46 residues pruned to eliminate duplicates Z: 44 32.296 2.065 1.031 0.482 0.860 0.581 CB 1.390 44 residues pruned to eliminate duplicates Z: 46 41.195 2.132 1.069 0.520 0.933 0.689 CB 1.463 46 residues pruned to eliminate duplicates Z: 55 34.597 2.231 0.857 0.378 0.833 0.481 CB 1.554 55 residues pruned to eliminate duplicates Z: 22 26.890 2.188 1.095 0.455 0.905 0.667 CB 1.482 22 residues pruned to eliminate duplicates Z: 78 57.826 2.275 0.961 0.506 0.896 0.610 CB 1.638 78 residues pruned to eliminate duplicates Z: 54 39.171 2.115 0.998 0.460 0.887 0.660 CB 1.495 54 residues pruned to eliminate duplicates Z: 49 44.946 2.291 0.954 0.442 0.896 0.583 CB 1.718 55 residues pruned to eliminate duplicates Z: 6 5.636 1.647 0.982 0.320 1.000 0.600 CA 0.942 6 residues pruned to eliminate duplicates Z: 15 14.445 2.035 0.667 0.434 0.857 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 38 26.007 2.179 0.742 0.362 0.865 0.486 CB 1.511 38 residues pruned to eliminate duplicates Z: 55 36.312 2.098 0.843 0.473 0.926 0.574 CB 1.418 45 residues pruned to eliminate duplicates Z: 6 9.500 1.625 1.431 0.445 1.000 0.800 C 1.138 6 residues pruned to eliminate duplicates Z: 39 35.776 2.195 0.758 0.511 0.921 0.553 CB 1.615 39 residues pruned to eliminate duplicates Z: 111 63.397 2.289 0.822 0.502 0.891 0.600 CB 1.623 116 residues pruned to eliminate duplicates Z: 7 11.295 1.860 0.562 0.568 1.000 0.333 CB 1.486 7 residues pruned to eliminate duplicates Z: 36 31.527 2.171 0.796 0.505 0.886 0.514 CB 1.535 37 residues pruned to eliminate duplicates Z: 6 6.466 1.934 0.967 0.389 0.600 0.000 CB 1.425 6 residues pruned to eliminate duplicates Z: 112 62.464 2.260 0.854 0.488 0.901 0.613 CB 1.589 111 residues pruned to eliminate duplicates Z: 10 9.388 1.854 0.600 0.456 0.778 0.667 CA 1.418 10 residues pruned to eliminate duplicates Z: 37 31.975 2.222 0.812 0.424 0.917 0.556 CB 1.562 37 residues pruned to eliminate duplicates Z: 33 29.189 2.054 0.737 0.534 0.906 0.562 CA 1.544 33 residues pruned to eliminate duplicates Z: 83 55.270 2.278 0.841 0.468 0.915 0.573 CB 1.645 83 residues pruned to eliminate duplicates Z: 56 46.025 2.235 0.842 0.495 0.909 0.600 CB 1.666 56 residues pruned to eliminate duplicates Z: 111 66.168 2.272 0.943 0.505 0.909 0.655 CB 1.564 111 residues pruned to eliminate duplicates Z: 56 44.105 2.191 0.898 0.475 0.927 0.582 CB 1.582 56 residues pruned to eliminate duplicates Z: 6 6.671 1.676 1.324 0.287 0.800 0.600 C 1.217 6 residues pruned to eliminate duplicates Z: 23 32.970 2.181 0.870 0.567 0.955 0.636 CB 1.692 23 residues pruned to eliminate duplicates Z: 23 33.796 2.167 0.828 0.576 1.000 0.636 CB 1.690 23 residues pruned to eliminate duplicates Z: 35 39.809 2.221 0.974 0.541 0.912 0.647 CB 1.641 35 residues pruned to eliminate duplicates Z: 55 48.803 2.261 0.973 0.520 0.907 0.611 CB 1.608 55 residues pruned to eliminate duplicates Z: 68 47.082 2.223 0.882 0.457 0.896 0.657 CB 1.604 68 residues pruned to eliminate duplicates Z: 55 45.189 2.277 0.876 0.487 0.870 0.667 CB 1.676 55 residues pruned to eliminate duplicates Z: 23 33.337 2.186 1.006 0.531 0.955 0.636 CB 1.647 24 residues pruned to eliminate duplicates Z: 10 16.011 1.922 0.808 0.870 0.889 0.444 CA 1.261 10 residues pruned to eliminate duplicates Z: 37 31.407 2.137 0.942 0.454 0.833 0.500 CB 1.586 36 residues pruned to eliminate duplicates Z: 10 15.942 1.911 0.831 0.846 0.889 0.667 CA 1.269 10 residues pruned to eliminate duplicates Z: 17 18.535 1.958 0.915 0.559 0.812 0.500 CA 1.436 18 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 78 B: 11 C: 13 D: 12 CC for partial structure against native data = 33.39 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.291, Contrast = 0.426, Connect. = 0.683 for dens.mod. cycle 1 = 0.290, Contrast = 0.498, Connect. = 0.717 for dens.mod. cycle 2 = 0.290, Contrast = 0.579, Connect. = 0.752 for dens.mod. cycle 3 = 0.290, Contrast = 0.589, Connect. = 0.759 for dens.mod. cycle 4 = 0.290, Contrast = 0.598, Connect. = 0.764 for dens.mod. cycle 5 = 0.290, Contrast = 0.601, Connect. = 0.767 for dens.mod. cycle 6 = 0.290, Contrast = 0.606, Connect. = 0.769 for dens.mod. cycle 7 = 0.290, Contrast = 0.606, Connect. = 0.771 for dens.mod. cycle 8 = 0.290, Contrast = 0.608, Connect. = 0.772 for dens.mod. cycle 9 = 0.290, Contrast = 0.608, Connect. = 0.773 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1165 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 63 43.381 2.221 0.809 0.512 0.919 0.613 CB 1.474 B: 46 33.895 2.221 0.735 0.424 0.911 0.533 CB 1.557 35 residues pruned to eliminate duplicates C: 40 31.835 2.225 0.653 0.492 0.897 0.615 CB 1.557 D: 43 38.342 2.286 0.919 0.498 0.857 0.595 CB 1.577 43 residues pruned to eliminate duplicates E: 22 31.853 2.281 1.024 0.463 0.905 0.619 CB 1.728 22 residues pruned to eliminate duplicates F: 10 13.313 2.156 0.268 0.795 0.889 0.889 CA 1.410 10 residues pruned to eliminate duplicates G: 21 31.193 2.273 0.981 0.486 0.900 0.600 CA 1.745 6 residues pruned to eliminate duplicates H: 34 32.169 2.211 0.913 0.419 0.879 0.455 CB 1.639 52 residues pruned to eliminate duplicates I: 42 48.377 2.336 1.004 0.516 0.951 0.707 CB 1.669 42 residues pruned to eliminate duplicates J: 86 54.547 2.240 0.921 0.471 0.894 0.553 CB 1.584 86 residues pruned to eliminate duplicates K: 49 51.119 2.279 0.966 0.575 0.938 0.729 CB 1.634 49 residues pruned to eliminate duplicates L: 49 45.734 2.271 0.902 0.538 0.938 0.646 CB 1.570 49 residues pruned to eliminate duplicates M: 25 28.563 2.020 1.069 0.461 0.958 0.708 CA 1.514 25 residues pruned to eliminate duplicates N: 43 41.727 2.335 0.939 0.504 0.857 0.548 CB 1.653 43 residues pruned to eliminate duplicates O: 9 20.877 2.307 0.621 0.883 1.000 0.750 CA 1.427 9 residues pruned to eliminate duplicates P: 49 46.912 2.250 1.048 0.570 0.917 0.646 CB 1.499 49 residues pruned to eliminate duplicates Q: 44 38.087 2.165 0.983 0.524 0.907 0.698 CB 1.457 44 residues pruned to eliminate duplicates R: 55 45.497 2.297 0.943 0.514 0.889 0.667 CB 1.539 56 residues pruned to eliminate duplicates S: 9 20.175 2.100 0.593 0.841 1.000 0.875 CA 1.590 9 residues pruned to eliminate duplicates T: 21 26.061 2.242 0.777 0.459 0.950 0.700 CB 1.606 21 residues pruned to eliminate duplicates U: 80 53.066 2.228 0.865 0.489 0.937 0.557 CB 1.551 80 residues pruned to eliminate duplicates V: 57 43.959 2.237 0.890 0.501 0.893 0.571 CB 1.554 57 residues pruned to eliminate duplicates W: 52 30.631 2.077 0.814 0.420 0.863 0.588 CB 1.435 52 residues pruned to eliminate duplicates X: 36 21.345 1.980 0.713 0.403 0.914 0.514 CB 1.288 35 residues pruned to eliminate duplicates Y: 73 46.065 2.221 0.885 0.419 0.875 0.542 CB 1.613 73 residues pruned to eliminate duplicates Z: 30 18.229 1.931 0.488 0.541 0.966 0.621 CB 1.172 Z: 12 11.463 1.805 0.546 0.621 0.909 0.727 CB 1.216 Z: 77 57.438 2.283 0.947 0.502 0.908 0.618 CB 1.630 77 residues pruned to eliminate duplicates Z: 34 26.642 2.159 0.875 0.364 0.818 0.485 CA 1.621 34 residues pruned to eliminate duplicates Z: 46 32.404 2.078 0.953 0.515 0.822 0.556 CB 1.426 46 residues pruned to eliminate duplicates Z: 10 15.031 1.792 0.969 0.792 0.778 0.444 CA 1.413 Z: 46 43.986 2.193 0.989 0.530 0.933 0.622 CB 1.564 76 residues pruned to eliminate duplicates Z: 36 23.382 1.975 0.730 0.497 0.886 0.486 CB 1.311 36 residues pruned to eliminate duplicates Z: 43 40.777 2.215 0.946 0.533 0.881 0.643 CB 1.604 44 residues pruned to eliminate duplicates Z: 70 45.953 2.187 0.801 0.485 0.928 0.551 CB 1.537 70 residues pruned to eliminate duplicates Z: 9 15.502 1.872 0.794 0.835 1.000 0.750 CA 1.223 10 residues pruned to eliminate duplicates Z: 24 20.841 2.012 0.888 0.434 0.826 0.522 CA 1.482 24 residues pruned to eliminate duplicates Z: 10 19.784 1.964 0.592 0.912 1.000 1.000 CA 1.494 10 residues pruned to eliminate duplicates Z: 30 30.139 2.257 0.860 0.430 0.828 0.517 CB 1.733 30 residues pruned to eliminate duplicates Z: 40 24.569 2.075 0.857 0.348 0.821 0.513 CB 1.468 40 residues pruned to eliminate duplicates Z: 10 16.814 2.048 0.604 0.857 0.889 0.667 CA 1.415 10 residues pruned to eliminate duplicates Z: 63 42.012 2.174 0.805 0.498 0.919 0.597 CB 1.482 63 residues pruned to eliminate duplicates Z: 10 13.859 1.898 0.477 0.844 0.889 0.667 CA 1.380 10 residues pruned to eliminate duplicates Z: 63 46.799 2.271 0.883 0.519 0.903 0.597 CB 1.510 63 residues pruned to eliminate duplicates Z: 8 19.030 2.302 0.464 0.896 1.000 0.857 CA 1.529 8 residues pruned to eliminate duplicates Z: 16 16.329 1.877 0.957 0.652 0.867 0.667 CB 1.150 15 residues pruned to eliminate duplicates Z: 77 56.511 2.284 0.891 0.510 0.895 0.539 CB 1.661 77 residues pruned to eliminate duplicates Z: 54 44.065 2.249 0.823 0.538 0.906 0.660 CB 1.570 54 residues pruned to eliminate duplicates Z: 10 5.482 1.848 0.980 0.536 0.889 0.667 CB 0.542 Z: 9 11.253 1.875 0.593 0.749 0.875 0.500 CA 1.219 9 residues pruned to eliminate duplicates Z: 53 49.097 2.295 0.953 0.539 0.904 0.635 CB 1.619 53 residues pruned to eliminate duplicates Z: 61 43.116 2.198 0.855 0.493 0.883 0.583 CB 1.556 61 residues pruned to eliminate duplicates Z: 11 16.119 1.901 0.563 0.861 1.000 0.900 CA 1.260 11 residues pruned to eliminate duplicates Z: 25 19.795 2.016 0.920 0.437 0.792 0.625 CA 1.407 25 residues pruned to eliminate duplicates Z: 111 62.138 2.265 0.820 0.501 0.918 0.600 CB 1.564 111 residues pruned to eliminate duplicates Z: 33 27.569 2.157 0.755 0.561 0.844 0.656 CB 1.438 33 residues pruned to eliminate duplicates Z: 56 46.221 2.231 0.868 0.509 0.927 0.636 CB 1.598 56 residues pruned to eliminate duplicates Z: 46 35.635 2.158 0.867 0.526 0.844 0.644 CB 1.522 46 residues pruned to eliminate duplicates Z: 14 13.537 1.957 0.849 0.364 0.769 0.462 CB 1.562 14 residues pruned to eliminate duplicates Z: 47 49.884 2.319 0.957 0.544 0.935 0.674 CB 1.660 47 residues pruned to eliminate duplicates Z: 8 12.827 1.960 0.388 0.854 1.000 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 41 37.960 2.298 0.822 0.449 0.925 0.625 CB 1.633 41 residues pruned to eliminate duplicates Z: 9 14.680 1.784 0.898 0.856 0.875 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 13 13.120 1.947 0.879 0.439 0.750 0.500 CB 1.469 13 residues pruned to eliminate duplicates Z: 49 47.652 2.275 0.962 0.550 0.938 0.562 CB 1.565 49 residues pruned to eliminate duplicates Z: 74 39.525 2.105 0.917 0.432 0.849 0.616 CB 1.449 83 residues pruned to eliminate duplicates Z: 65 42.214 2.253 0.815 0.464 0.875 0.516 CB 1.530 65 residues pruned to eliminate duplicates Z: 8 14.064 2.289 0.185 0.905 1.000 1.000 CA 1.394 8 residues pruned to eliminate duplicates Z: 6 7.650 1.920 1.260 0.641 1.000 0.600 CB 0.691 Z: 28 25.968 2.006 1.014 0.584 0.963 0.704 CB 1.185 Z: 78 54.384 2.248 0.965 0.486 0.922 0.623 CB 1.542 78 residues pruned to eliminate duplicates Z: 52 42.348 2.276 0.815 0.520 0.941 0.627 CB 1.496 52 residues pruned to eliminate duplicates Z: 10 17.743 1.938 0.642 0.915 0.889 0.667 CA 1.478 10 residues pruned to eliminate duplicates Z: 9 17.711 1.955 0.899 0.798 1.000 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 21 20.993 1.922 0.914 0.613 0.950 0.650 CB 1.207 21 residues pruned to eliminate duplicates Z: 54 34.166 2.119 0.740 0.551 0.887 0.604 CB 1.366 82 residues pruned to eliminate duplicates Z: 29 21.038 1.931 0.726 0.556 0.929 0.643 CB 1.216 Z: 14 21.530 2.211 0.824 0.524 0.923 0.615 CB 1.566 14 residues pruned to eliminate duplicates Z: 10 15.304 1.914 0.321 0.889 1.000 1.000 CA 1.452 10 residues pruned to eliminate duplicates Z: 49 50.068 2.268 0.874 0.580 0.979 0.667 CB 1.608 49 residues pruned to eliminate duplicates Z: 23 22.215 2.131 0.839 0.462 0.818 0.636 CA 1.535 23 residues pruned to eliminate duplicates Z: 27 36.608 2.250 1.107 0.520 0.885 0.538 CB 1.678 27 residues pruned to eliminate duplicates Z: 37 25.431 1.981 0.778 0.548 0.944 0.639 CB 1.215 66 residues pruned to eliminate duplicates Z: 18 21.190 2.195 0.953 0.412 0.882 0.412 CB 1.490 18 residues pruned to eliminate duplicates Z: 11 19.902 2.086 0.888 0.702 0.900 0.600 CB 1.477 11 residues pruned to eliminate duplicates Z: 18 19.567 1.992 0.694 0.580 0.941 0.765 CA 1.384 Z: 9 4.769 1.742 0.654 0.524 0.750 0.625 CB 0.762 Z: 11 15.952 1.885 0.879 0.604 1.000 0.800 CB 1.290 11 residues pruned to eliminate duplicates Z: 21 21.536 1.956 1.023 0.536 0.900 0.750 CB 1.305 18 residues pruned to eliminate duplicates Z: 15 19.486 2.301 0.728 0.496 0.857 0.500 CB 1.534 15 residues pruned to eliminate duplicates Z: 10 19.155 1.969 0.590 0.897 1.000 0.778 CA 1.459 10 residues pruned to eliminate duplicates Z: 43 41.813 2.312 0.959 0.487 0.905 0.571 CB 1.595 43 residues pruned to eliminate duplicates Z: 10 16.985 1.916 0.955 0.781 0.889 0.444 CB 1.327 Z: 36 35.211 2.175 1.020 0.527 0.886 0.743 CA 1.490 36 residues pruned to eliminate duplicates Z: 10 12.053 1.605 0.719 0.895 1.000 0.889 CB 1.044 Z: 9 12.134 1.560 0.669 0.874 1.000 1.000 CB 1.199 10 residues pruned to eliminate duplicates Z: 15 16.457 1.896 0.924 0.547 0.929 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 10 13.055 1.708 0.697 0.694 1.000 0.667 CB 1.257 10 residues pruned to eliminate duplicates 7 1.835 1.365 0.032 0.315 0.667 0.333 CA 0.979 ? Z: 15 12.430 1.826 0.604 0.453 0.929 0.643 CB 1.282 15 residues pruned to eliminate duplicates Z: 65 44.009 2.206 0.884 0.481 0.906 0.578 CB 1.489 65 residues pruned to eliminate duplicates Z: 9 11.844 1.673 0.486 0.891 1.000 0.750 CB 1.211 8 residues pruned to eliminate duplicates Z: 11 21.251 1.821 0.925 0.851 1.000 0.600 CA 1.419 10 residues pruned to eliminate duplicates Z: 17 13.738 1.820 0.919 0.529 0.812 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 12 11.653 1.800 0.593 0.568 0.909 0.545 CA 1.262 12 residues pruned to eliminate duplicates Z: 15 10.222 1.893 0.662 0.396 0.786 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 8 5.585 1.599 0.376 0.525 1.000 1.000 CB 0.936 8 residues pruned to eliminate duplicates Z: 11 16.851 1.828 0.749 0.885 0.900 0.800 CB 1.337 11 residues pruned to eliminate duplicates Z: 26 25.389 2.006 0.935 0.569 0.880 0.640 CB 1.390 33 residues pruned to eliminate duplicates Z: 64 50.444 2.252 0.915 0.535 0.937 0.683 CB 1.520 64 residues pruned to eliminate duplicates Z: 9 18.773 1.967 1.061 0.889 1.000 0.875 CA 1.178 9 residues pruned to eliminate duplicates 6 1.045 1.504 0.964 0.100 0.600 0.200 CB 0.440 ? Z: 17 24.800 2.047 0.693 0.645 1.000 0.750 CB 1.562 17 residues pruned to eliminate duplicates Z: 56 33.803 2.110 0.905 0.455 0.855 0.527 CB 1.390 80 residues pruned to eliminate duplicates Z: 55 44.086 2.232 0.818 0.539 0.889 0.685 CB 1.601 55 residues pruned to eliminate duplicates Z: 6 3.695 1.772 0.054 0.396 0.800 0.400 CB 1.234 Z: 35 38.416 2.269 0.961 0.534 0.882 0.647 CB 1.624 35 residues pruned to eliminate duplicates Z: 6 3.848 1.158 0.722 0.626 1.000 0.800 C 0.766 Z: 43 29.398 2.152 0.740 0.415 0.857 0.500 CB 1.545 43 residues pruned to eliminate duplicates Z: 10 16.019 1.948 0.686 0.854 0.889 0.778 CA 1.351 10 residues pruned to eliminate duplicates Z: 10 16.604 1.626 0.917 0.911 1.000 0.889 CA 1.258 10 residues pruned to eliminate duplicates Z: 31 37.146 2.234 1.017 0.524 0.900 0.667 CB 1.633 31 residues pruned to eliminate duplicates Z: 18 16.108 1.970 0.703 0.458 0.765 0.588 CA 1.590 18 residues pruned to eliminate duplicates Z: 79 49.634 2.150 0.904 0.518 0.936 0.628 CB 1.441 79 residues pruned to eliminate duplicates 8 1.710 1.492 0.427 0.276 0.714 0.429 CB 0.548 ? Z: 83 47.678 2.147 0.889 0.502 0.878 0.610 CB 1.476 83 residues pruned to eliminate duplicates Z: 8 3.161 1.431 0.109 0.373 0.857 0.286 CA 1.006 6 1.852 1.637 -0.219 0.412 0.800 0.400 N 0.888 ? Z: 7 2.970 1.528 0.285 0.398 0.667 0.667 N 1.031 Z: 25 22.303 2.120 0.889 0.384 0.792 0.583 CB 1.625 25 residues pruned to eliminate duplicates Z: 10 19.963 1.788 0.899 0.886 1.000 0.444 CA 1.414 10 residues pruned to eliminate duplicates Z: 10 9.755 2.044 0.786 0.514 0.667 0.556 CA 1.319 10 residues pruned to eliminate duplicates Z: 15 23.666 2.002 0.724 0.752 1.000 0.857 CA 1.463 15 residues pruned to eliminate duplicates Z: 22 17.617 2.091 0.612 0.503 0.857 0.667 CB 1.326 22 residues pruned to eliminate duplicates Z: 21 20.572 1.949 0.797 0.518 0.950 0.550 CB 1.357 21 residues pruned to eliminate duplicates Z: 48 48.044 2.305 0.975 0.563 0.936 0.596 CB 1.547 48 residues pruned to eliminate duplicates Z: 53 42.195 2.191 0.985 0.494 0.904 0.481 CB 1.497 53 residues pruned to eliminate duplicates Z: 27 18.455 2.000 0.819 0.370 0.692 0.462 CA 1.653 27 residues pruned to eliminate duplicates Z: 8 8.824 1.744 0.359 0.891 1.000 0.857 CB 1.012 8 residues pruned to eliminate duplicates Z: 10 20.204 1.791 0.990 0.916 1.000 0.889 CA 1.335 10 residues pruned to eliminate duplicates 6 1.469 1.243 0.477 0.289 0.600 0.600 N 0.755 ? Z: 26 22.860 2.164 0.685 0.435 0.920 0.560 CB 1.458 26 residues pruned to eliminate duplicates Z: 29 26.744 2.134 0.934 0.466 0.786 0.536 CB 1.614 29 residues pruned to eliminate duplicates Z: 11 12.496 1.949 0.837 0.494 0.800 0.600 CB 1.388 11 residues pruned to eliminate duplicates Z: 10 15.116 1.902 0.839 0.514 1.000 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 24 33.772 2.170 1.005 0.588 1.000 0.783 CB 1.487 24 residues pruned to eliminate duplicates Z: 24 24.210 2.233 0.866 0.481 0.826 0.739 CB 1.496 24 residues pruned to eliminate duplicates Z: 8 12.907 1.648 0.877 0.903 1.000 0.857 CB 1.124 8 residues pruned to eliminate duplicates 6 1.999 1.283 0.310 0.295 0.800 0.400 N 0.836 ? Z: 9 11.586 1.685 0.641 0.879 1.000 0.875 CB 1.074 9 residues pruned to eliminate duplicates Z: 37 31.130 2.059 0.932 0.528 0.889 0.639 CB 1.428 37 residues pruned to eliminate duplicates Z: 49 44.636 2.365 0.785 0.495 0.875 0.604 CB 1.754 49 residues pruned to eliminate duplicates Z: 6 4.992 1.609 0.373 0.755 1.000 0.800 CB 0.805 6 residues pruned to eliminate duplicates Z: 9 2.075 1.753 0.405 0.228 0.500 0.375 CB 0.819 Z: 38 24.903 2.177 0.548 0.404 0.865 0.541 CB 1.554 38 residues pruned to eliminate duplicates Z: 9 11.410 1.670 0.407 0.890 1.000 0.750 CA 1.234 9 residues pruned to eliminate duplicates Z: 7 3.716 1.770 0.213 0.571 0.833 0.667 CB 0.791 7 residues pruned to eliminate duplicates Z: 12 5.583 1.632 0.229 0.371 1.000 0.818 CB 0.964 10 residues pruned to eliminate duplicates Z: 55 34.730 2.132 0.751 0.473 0.926 0.500 CB 1.405 55 residues pruned to eliminate duplicates Z: 20 13.513 1.868 0.621 0.480 0.842 0.579 CB 1.240 Z: 7 4.197 1.231 0.024 0.793 1.000 0.667 CA 1.050 Using tripeptides from previous cycle as seeds Z: 6 2.414 1.598 0.257 0.334 0.800 0.400 CA 0.806 6 residues pruned to eliminate duplicates Z: 42 44.927 2.355 0.980 0.494 0.878 0.585 CB 1.724 42 residues pruned to eliminate duplicates Z: 52 47.746 2.319 0.927 0.535 0.902 0.627 CB 1.603 52 residues pruned to eliminate duplicates Z: 62 43.562 2.230 0.843 0.493 0.902 0.541 CB 1.516 62 residues pruned to eliminate duplicates Z: 6 4.850 1.690 0.375 0.284 0.800 0.400 CA 1.488 Z: 7 5.318 1.784 0.460 0.435 0.667 0.167 CB 1.337 Z: 9 6.791 1.563 0.533 0.461 0.875 0.375 CB 1.192 Z: 12 18.162 2.075 0.764 0.654 1.000 0.909 CA 1.296 12 residues pruned to eliminate duplicates Z: 43 43.613 2.346 0.946 0.483 0.881 0.667 CB 1.701 43 residues pruned to eliminate duplicates Z: 82 54.969 2.205 0.939 0.547 0.926 0.630 CB 1.475 82 residues pruned to eliminate duplicates Z: 43 43.785 2.326 0.899 0.484 0.929 0.643 CB 1.674 43 residues pruned to eliminate duplicates Z: 50 44.243 2.266 0.921 0.542 0.898 0.551 CB 1.552 50 residues pruned to eliminate duplicates Z: 41 43.152 2.265 0.972 0.554 0.925 0.725 CB 1.567 41 residues pruned to eliminate duplicates Z: 56 46.151 2.268 0.992 0.518 0.891 0.564 CB 1.519 65 residues pruned to eliminate duplicates Z: 12 12.902 1.867 0.465 0.667 0.909 0.455 CA 1.341 12 residues pruned to eliminate duplicates Z: 65 47.788 2.255 0.822 0.495 0.938 0.469 CB 1.558 73 residues pruned to eliminate duplicates Z: 6 4.147 1.802 0.930 0.283 0.800 0.800 CB 0.851 6 residues pruned to eliminate duplicates Z: 43 44.835 2.273 0.969 0.486 0.929 0.548 CB 1.688 43 residues pruned to eliminate duplicates Z: 36 28.374 2.249 0.935 0.468 0.771 0.514 CB 1.476 36 residues pruned to eliminate duplicates Z: 23 30.410 2.238 0.956 0.450 0.955 0.500 CB 1.633 23 residues pruned to eliminate duplicates Z: 21 31.738 2.323 0.975 0.487 1.000 0.500 CB 1.567 21 residues pruned to eliminate duplicates Z: 55 43.093 2.262 0.872 0.494 0.926 0.574 CB 1.505 54 residues pruned to eliminate duplicates Z: 9 5.526 1.747 0.156 0.431 1.000 0.625 CB 1.039 9 residues pruned to eliminate duplicates Z: 81 52.353 2.188 0.906 0.530 0.925 0.600 CB 1.473 81 residues pruned to eliminate duplicates Z: 55 48.745 2.240 0.987 0.545 0.963 0.704 CB 1.482 55 residues pruned to eliminate duplicates Z: 6 6.566 2.045 0.240 0.384 1.000 0.400 CA 1.310 6 residues pruned to eliminate duplicates Z: 63 49.069 2.254 1.003 0.507 0.903 0.613 CB 1.517 63 residues pruned to eliminate duplicates Z: 7 6.378 1.792 0.746 0.399 0.833 0.167 CA 1.111 7 residues pruned to eliminate duplicates Z: 26 31.802 2.276 1.121 0.421 0.920 0.440 CB 1.555 26 residues pruned to eliminate duplicates Z: 27 33.578 2.238 1.066 0.450 0.923 0.462 CB 1.624 27 residues pruned to eliminate duplicates Z: 43 42.987 2.326 0.914 0.504 0.905 0.571 CB 1.640 43 residues pruned to eliminate duplicates Z: 66 44.540 2.222 0.893 0.517 0.862 0.631 CB 1.499 66 residues pruned to eliminate duplicates Z: 82 53.238 2.200 0.925 0.531 0.914 0.556 CB 1.483 82 residues pruned to eliminate duplicates Z: 8 6.740 1.467 0.987 0.388 0.857 0.429 C 1.148 8 residues pruned to eliminate duplicates Z: 40 32.306 2.257 0.818 0.375 0.846 0.513 CB 1.704 40 residues pruned to eliminate duplicates Z: 83 49.223 2.155 0.837 0.538 0.915 0.585 CB 1.446 83 residues pruned to eliminate duplicates Z: 6 8.945 1.912 0.807 0.391 0.800 0.400 C 1.624 6 residues pruned to eliminate duplicates Z: 9 5.963 1.947 0.452 0.216 0.625 0.375 CB 1.666 9 residues pruned to eliminate duplicates Z: 99 56.281 2.178 0.821 0.472 0.908 0.551 CB 1.625 99 residues pruned to eliminate duplicates Z: 10 7.944 1.631 0.833 0.468 0.667 0.222 N 1.373 10 residues pruned to eliminate duplicates Z: 48 39.085 2.292 0.852 0.440 0.851 0.574 CB 1.680 48 residues pruned to eliminate duplicates Z: 51 38.679 2.235 0.877 0.394 0.880 0.460 CB 1.657 51 residues pruned to eliminate duplicates Z: 48 46.846 2.319 0.971 0.455 0.894 0.574 CB 1.750 48 residues pruned to eliminate duplicates Z: 34 27.466 2.207 0.839 0.387 0.818 0.576 CB 1.624 34 residues pruned to eliminate duplicates Z: 69 49.281 2.227 0.899 0.477 0.912 0.515 CB 1.586 69 residues pruned to eliminate duplicates Z: 54 44.955 2.235 0.823 0.513 0.925 0.604 CB 1.618 54 residues pruned to eliminate duplicates Z: 51 36.869 2.115 0.904 0.509 0.880 0.600 CB 1.459 51 residues pruned to eliminate duplicates Z: 23 28.121 2.273 0.826 0.469 0.909 0.636 CB 1.640 23 residues pruned to eliminate duplicates Z: 22 29.881 2.266 0.939 0.512 0.857 0.667 CB 1.711 22 residues pruned to eliminate duplicates Z: 56 45.782 2.222 0.858 0.505 0.927 0.636 CB 1.604 56 residues pruned to eliminate duplicates Z: 25 25.248 2.196 0.825 0.424 0.875 0.667 CB 1.591 25 residues pruned to eliminate duplicates Z: 24 21.245 2.174 0.724 0.442 0.826 0.609 CB 1.520 24 residues pruned to eliminate duplicates Z: 46 41.100 2.174 0.991 0.536 0.911 0.622 CB 1.499 46 residues pruned to eliminate duplicates Z: 24 26.747 2.172 0.934 0.473 0.913 0.652 CA 1.494 24 residues pruned to eliminate duplicates Z: 79 53.460 2.244 0.968 0.491 0.885 0.628 CB 1.563 79 residues pruned to eliminate duplicates Z: 32 27.428 2.125 0.810 0.417 0.871 0.613 CB 1.603 32 residues pruned to eliminate duplicates Z: 55 43.719 2.235 0.849 0.515 0.907 0.611 CB 1.562 55 residues pruned to eliminate duplicates Z: 11 10.223 2.119 0.989 0.207 0.700 0.500 CB 1.550 11 residues pruned to eliminate duplicates Z: 12 13.282 2.177 0.690 0.392 0.818 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 14 13.731 2.040 0.524 0.356 0.923 0.538 CB 1.550 14 residues pruned to eliminate duplicates Z: 55 34.153 2.148 0.743 0.441 0.889 0.574 CB 1.484 55 residues pruned to eliminate duplicates Z: 79 51.638 2.202 0.874 0.532 0.923 0.590 CB 1.488 79 residues pruned to eliminate duplicates Z: 31 25.792 2.124 0.797 0.393 0.900 0.467 CB 1.536 31 residues pruned to eliminate duplicates Z: 36 28.644 2.118 0.838 0.495 0.914 0.571 CB 1.368 36 residues pruned to eliminate duplicates Z: 42 36.673 2.223 0.933 0.454 0.878 0.561 CB 1.591 42 residues pruned to eliminate duplicates Z: 49 35.778 2.246 0.829 0.410 0.812 0.562 CB 1.700 49 residues pruned to eliminate duplicates Z: 58 37.918 2.163 0.826 0.380 0.877 0.561 CB 1.647 58 residues pruned to eliminate duplicates Z: 46 35.165 2.284 0.802 0.423 0.867 0.600 CB 1.592 46 residues pruned to eliminate duplicates Z: 36 32.376 2.216 0.846 0.504 0.857 0.600 CB 1.554 36 residues pruned to eliminate duplicates Z: 58 41.731 2.198 0.808 0.487 0.912 0.544 CB 1.545 58 residues pruned to eliminate duplicates Z: 49 29.104 2.234 0.682 0.395 0.833 0.521 CB 1.500 49 residues pruned to eliminate duplicates Z: 30 29.063 2.187 0.805 0.525 0.897 0.552 CB 1.489 30 residues pruned to eliminate duplicates Z: 55 48.657 2.272 0.932 0.509 0.907 0.611 CB 1.647 55 residues pruned to eliminate duplicates Z: 53 36.264 2.258 0.893 0.391 0.808 0.442 CB 1.634 53 residues pruned to eliminate duplicates Z: 70 42.174 2.210 0.821 0.445 0.870 0.551 CB 1.535 70 residues pruned to eliminate duplicates Z: 35 34.327 2.197 0.894 0.497 0.912 0.618 CB 1.556 35 residues pruned to eliminate duplicates Z: 35 36.714 2.209 0.898 0.512 0.941 0.618 CB 1.576 35 residues pruned to eliminate duplicates Z: 57 42.365 2.211 0.853 0.485 0.875 0.536 CB 1.604 57 residues pruned to eliminate duplicates Z: 66 40.597 2.158 0.932 0.424 0.877 0.569 CB 1.492 66 residues pruned to eliminate duplicates Z: 56 41.599 2.234 0.786 0.488 0.909 0.618 CB 1.566 56 residues pruned to eliminate duplicates Z: 55 43.159 2.187 0.938 0.464 0.907 0.667 CB 1.583 55 residues pruned to eliminate duplicates Z: 79 55.681 2.195 0.915 0.526 0.962 0.692 CB 1.520 80 residues pruned to eliminate duplicates Z: 11 16.771 1.860 0.569 0.906 1.000 0.900 CA 1.292 11 residues pruned to eliminate duplicates Z: 67 50.725 2.252 0.905 0.464 0.924 0.576 CB 1.633 67 residues pruned to eliminate duplicates Z: 63 45.980 2.248 0.912 0.470 0.871 0.581 CB 1.609 63 residues pruned to eliminate duplicates Z: 36 38.743 2.171 1.037 0.527 0.943 0.571 CB 1.529 36 residues pruned to eliminate duplicates Z: 49 38.331 2.174 0.941 0.503 0.896 0.667 CB 1.459 49 residues pruned to eliminate duplicates Z: 46 40.852 2.134 1.071 0.523 0.911 0.711 CB 1.478 46 residues pruned to eliminate duplicates Z: 50 41.566 2.185 1.018 0.492 0.918 0.673 CB 1.478 50 residues pruned to eliminate duplicates Z: 46 40.437 2.123 1.037 0.516 0.911 0.667 CB 1.505 66 residues pruned to eliminate duplicates Z: 24 29.283 2.030 1.023 0.609 1.000 0.609 CB 1.342 Z: 9 21.476 2.000 1.080 0.873 1.000 0.375 CA 1.330 9 residues pruned to eliminate duplicates Z: 11 14.611 1.772 0.908 0.707 0.900 0.400 CA 1.258 11 residues pruned to eliminate duplicates Z: 29 20.467 1.920 0.813 0.521 0.893 0.607 CB 1.218 29 residues pruned to eliminate duplicates 145 residues left after pruning, divided into chains as follows: A: 10 B: 111 C: 24 CC for partial structure against native data = 41.96 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.291, Contrast = 0.429, Connect. = 0.700 for dens.mod. cycle 1 = 0.290, Contrast = 0.491, Connect. = 0.730 for dens.mod. cycle 2 = 0.290, Contrast = 0.572, Connect. = 0.760 for dens.mod. cycle 3 = 0.290, Contrast = 0.585, Connect. = 0.764 for dens.mod. cycle 4 = 0.290, Contrast = 0.595, Connect. = 0.768 for dens.mod. cycle 5 = 0.290, Contrast = 0.600, Connect. = 0.770 for dens.mod. cycle 6 = 0.290, Contrast = 0.605, Connect. = 0.773 for dens.mod. cycle 7 TimeTaking 79.63