++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:14:04 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: ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.ins Phases from ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.phi Native data from ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.hkl Listing output to ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.lst Phases output to ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.phs Poly-Ala trace output to ./2i8d-1.7-parrot-mrncs/2i8d-1.7-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 21 21 21 Allowed origin shift code: 4 26455 Reflections read from file ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.phi 26455 Reflections read from file ./2i8d-1.7-parrot-mrncs/2i8d-1.7-parrot-mrncs.hkl 26455 Unique data, highest resolution = 1.852 Angstroms Anisotropic scaling: intensities multiplied by 0.000344h^2 +0.000009k^2 -0.000074l^2 +0.000000kl +0.000000hl +0.000000hk 50 Reflections with d > 2.052 and 0 in range 2.052 > d > 1.852 added Density sharpening factor set to 0.97 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.746 = 0.300, Contrast = 0.457, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.650, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.698, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1308 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 295 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.562 2.080 0.651 0.876 0.938 0.812 CB 1.442 B: 17 32.102 2.085 0.794 0.828 1.000 0.625 CB 1.616 17 residues pruned to eliminate duplicates C: 16 26.749 2.193 0.459 0.865 1.000 0.867 CB 1.582 D: 18 45.902 2.300 1.183 0.864 1.000 0.882 CB 1.626 E: 15 29.867 2.202 0.960 0.857 0.929 0.643 CB 1.468 16 residues pruned to eliminate duplicates F: 17 34.925 2.092 0.872 0.823 1.000 0.688 CB 1.684 17 residues pruned to eliminate duplicates G: 19 41.178 2.252 1.150 0.859 0.944 0.778 CB 1.562 19 residues pruned to eliminate duplicates H: 17 24.563 2.097 0.580 0.827 1.000 0.812 CB 1.396 17 residues pruned to eliminate duplicates I: 19 37.628 2.175 1.035 0.846 1.000 0.667 CB 1.489 19 residues pruned to eliminate duplicates J: 19 40.783 2.273 1.075 0.836 0.944 0.722 CB 1.615 19 residues pruned to eliminate duplicates K: 19 40.432 2.238 1.048 0.829 1.000 0.778 CB 1.564 19 residues pruned to eliminate duplicates L: 21 46.319 2.185 1.303 0.838 1.000 0.650 CB 1.539 M: 16 30.184 2.224 0.554 0.836 1.000 0.867 CA 1.688 15 residues pruned to eliminate duplicates N: 16 33.707 2.103 1.082 0.790 0.933 0.667 CA 1.650 16 residues pruned to eliminate duplicates O: 21 47.550 2.191 1.282 0.851 1.000 0.850 CB 1.574 21 residues pruned to eliminate duplicates P: 18 28.499 2.067 0.937 0.788 0.941 0.706 CB 1.424 17 residues pruned to eliminate duplicates Q: 20 38.801 2.229 1.124 0.832 0.947 0.684 CB 1.490 R: 17 30.672 2.154 0.631 0.852 1.000 0.812 CB 1.613 17 residues pruned to eliminate duplicates S: 20 40.347 2.243 1.240 0.853 0.947 0.789 CB 1.438 20 residues pruned to eliminate duplicates T: 17 35.351 2.061 0.935 0.844 1.000 0.688 CA 1.649 17 residues pruned to eliminate duplicates U: 19 42.326 2.276 1.256 0.861 0.944 0.667 CB 1.512 20 residues pruned to eliminate duplicates V: 19 40.192 2.220 0.982 0.861 1.000 0.833 CB 1.582 19 residues pruned to eliminate duplicates W: 18 48.077 2.302 1.327 0.884 1.000 0.824 CB 1.573 18 residues pruned to eliminate duplicates X: 16 29.470 2.077 0.933 0.853 1.000 0.733 CB 1.401 16 residues pruned to eliminate duplicates Y: 69 49.560 2.128 0.973 0.628 0.882 0.676 CB 1.439 35 residues pruned to eliminate duplicates Z: 19 37.418 2.145 0.904 0.948 1.000 0.944 CB 1.491 19 residues pruned to eliminate duplicates Z: 66 61.234 2.193 1.023 0.651 0.969 0.754 CB 1.534 69 residues pruned to eliminate duplicates Z: 31 37.891 2.218 1.060 0.624 0.867 0.633 CB 1.554 17 residues pruned to eliminate duplicates Z: 10 16.919 2.137 0.626 0.825 0.889 0.667 CB 1.378 Z: 16 32.421 2.073 0.971 0.838 1.000 0.933 CB 1.531 16 residues pruned to eliminate duplicates Z: 17 34.130 2.147 1.060 0.830 0.938 0.625 CB 1.547 17 residues pruned to eliminate duplicates Z: 19 43.449 2.206 1.336 0.851 0.944 0.778 CB 1.558 19 residues pruned to eliminate duplicates Z: 62 58.938 2.200 1.078 0.640 0.934 0.672 CB 1.549 62 residues pruned to eliminate duplicates Z: 17 32.168 2.075 0.781 0.808 1.000 0.750 CA 1.664 17 residues pruned to eliminate duplicates Z: 17 46.443 2.220 1.302 0.938 1.000 0.938 CB 1.579 17 residues pruned to eliminate duplicates Z: 32 40.843 2.167 1.067 0.619 0.935 0.613 CB 1.565 29 residues pruned to eliminate duplicates Z: 41 38.212 2.087 1.082 0.555 0.925 0.650 CB 1.425 31 residues pruned to eliminate duplicates Z: 20 41.256 2.179 0.948 0.873 1.000 0.789 CA 1.625 25 residues pruned to eliminate duplicates Z: 17 47.266 2.245 1.310 0.958 1.000 1.000 CB 1.563 17 residues pruned to eliminate duplicates Z: 20 35.627 2.168 1.011 0.818 1.000 0.579 CB 1.423 20 residues pruned to eliminate duplicates Z: 17 34.105 2.067 1.037 0.813 0.938 0.750 CA 1.646 17 residues pruned to eliminate duplicates Z: 17 30.169 2.123 0.732 0.822 1.000 0.562 CA 1.551 17 residues pruned to eliminate duplicates Z: 16 33.188 2.216 0.713 0.824 1.000 0.933 CA 1.705 16 residues pruned to eliminate duplicates Z: 40 37.846 2.165 1.041 0.578 0.897 0.641 CB 1.418 35 residues pruned to eliminate duplicates Z: 20 44.997 2.209 1.265 0.876 1.000 0.737 CB 1.500 20 residues pruned to eliminate duplicates Z: 17 44.708 2.220 1.306 0.931 1.000 0.875 CB 1.527 17 residues pruned to eliminate duplicates Z: 17 32.387 2.097 0.801 0.821 1.000 0.750 CB 1.623 17 residues pruned to eliminate duplicates Z: 17 32.344 1.978 0.978 0.956 1.000 0.812 CB 1.419 Z: 30 15.961 1.957 0.733 0.338 0.931 0.586 CB 1.120 4 residues pruned to eliminate duplicates Z: 44 42.199 2.155 1.212 0.541 0.930 0.628 CB 1.394 42 residues pruned to eliminate duplicates Z: 36 47.813 2.214 1.155 0.590 0.971 0.771 CB 1.599 36 residues pruned to eliminate duplicates Z: 74 54.950 2.162 0.948 0.575 0.959 0.671 CB 1.481 74 residues pruned to eliminate duplicates Z: 116 68.434 2.162 1.039 0.574 0.922 0.670 CB 1.462 101 residues pruned to eliminate duplicates Z: 23 39.401 2.101 1.217 0.864 0.909 0.727 CB 1.454 23 residues pruned to eliminate duplicates Z: 15 29.144 2.250 0.824 0.871 0.929 0.857 CB 1.490 15 residues pruned to eliminate duplicates Z: 10 18.857 2.101 0.874 0.828 0.889 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 38 36.443 2.166 0.883 0.569 0.865 0.649 CB 1.588 38 residues pruned to eliminate duplicates Z: 17 32.229 2.166 0.857 0.812 1.000 0.875 CB 1.526 17 residues pruned to eliminate duplicates Z: 21 36.703 2.014 1.142 0.920 0.950 0.950 CB 1.410 21 residues pruned to eliminate duplicates Z: 59 42.998 2.113 0.904 0.559 0.931 0.672 CB 1.424 59 residues pruned to eliminate duplicates Z: 19 43.479 2.270 1.338 0.850 1.000 0.722 CB 1.430 19 residues pruned to eliminate duplicates Z: 17 30.221 1.935 0.903 0.949 1.000 1.000 CB 1.415 17 residues pruned to eliminate duplicates Z: 9 11.043 1.840 0.894 0.522 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 17 30.998 2.040 0.791 0.799 1.000 0.750 CA 1.633 17 residues pruned to eliminate duplicates Z: 8 4.477 1.669 0.855 0.313 0.714 0.571 CB 0.942 6 residues pruned to eliminate duplicates Z: 19 44.709 2.225 1.256 0.864 1.000 0.722 CB 1.539 19 residues pruned to eliminate duplicates Z: 38 41.672 2.184 1.002 0.606 0.946 0.676 CB 1.497 38 residues pruned to eliminate duplicates Z: 60 59.999 2.214 1.107 0.654 0.949 0.661 CB 1.529 60 residues pruned to eliminate duplicates Z: 20 45.997 2.151 1.545 0.887 0.895 0.632 CA 1.554 20 residues pruned to eliminate duplicates Z: 18 46.546 2.320 1.255 0.882 1.000 0.765 CB 1.562 18 residues pruned to eliminate duplicates Z: 18 39.671 2.116 1.159 0.929 1.000 0.765 CB 1.475 18 residues pruned to eliminate duplicates Z: 72 61.927 2.203 1.075 0.616 0.972 0.704 CB 1.483 72 residues pruned to eliminate duplicates Z: 18 28.367 2.058 0.795 0.819 0.941 0.765 CA 1.500 18 residues pruned to eliminate duplicates Z: 9 20.088 2.134 0.718 0.843 1.000 0.500 CB 1.443 9 residues pruned to eliminate duplicates Z: 60 54.102 2.156 1.031 0.590 0.949 0.678 CB 1.555 60 residues pruned to eliminate duplicates Z: 56 53.672 2.195 1.052 0.628 0.982 0.745 CB 1.450 56 residues pruned to eliminate duplicates Z: 37 37.429 2.158 1.127 0.540 0.917 0.722 CB 1.425 37 residues pruned to eliminate duplicates Z: 20 38.528 2.211 0.937 0.860 1.000 0.842 CB 1.518 20 residues pruned to eliminate duplicates Z: 58 50.410 2.189 0.968 0.594 0.947 0.632 CB 1.495 58 residues pruned to eliminate duplicates Z: 21 45.852 2.192 1.281 0.834 1.000 0.700 CB 1.537 21 residues pruned to eliminate duplicates Z: 18 28.796 2.079 0.628 0.939 1.000 0.941 CB 1.434 18 residues pruned to eliminate duplicates Z: 8 8.466 1.932 0.838 0.481 0.714 0.571 CA 1.285 8 residues pruned to eliminate duplicates Z: 13 23.643 2.141 1.044 0.755 0.917 0.667 CA 1.355 13 residues pruned to eliminate duplicates Z: 9 12.746 2.092 0.424 0.830 0.875 0.750 CB 1.300 9 residues pruned to eliminate duplicates Z: 64 40.683 1.966 0.847 0.608 0.952 0.603 CB 1.338 77 residues pruned to eliminate duplicates Z: 19 41.580 2.249 1.307 0.847 1.000 0.611 CB 1.402 19 residues pruned to eliminate duplicates Z: 27 29.596 2.054 0.945 0.623 0.923 0.615 CB 1.401 27 residues pruned to eliminate duplicates Z: 59 55.961 2.213 1.011 0.627 0.948 0.672 CB 1.545 59 residues pruned to eliminate duplicates Z: 35 33.882 2.156 1.073 0.547 0.912 0.706 CB 1.362 35 residues pruned to eliminate duplicates Z: 20 40.667 2.198 1.145 0.817 1.000 0.579 CB 1.502 20 residues pruned to eliminate duplicates Z: 103 71.518 2.165 1.095 0.630 0.961 0.735 CB 1.438 132 residues pruned to eliminate duplicates Z: 20 39.926 2.229 1.052 0.857 1.000 0.684 CB 1.476 20 residues pruned to eliminate duplicates Z: 19 40.815 2.279 1.290 0.842 0.944 0.722 CB 1.455 19 residues pruned to eliminate duplicates Z: 123 70.266 2.164 1.094 0.566 0.902 0.664 CB 1.460 123 residues pruned to eliminate duplicates Z: 17 33.066 1.966 1.005 0.954 1.000 0.938 CB 1.442 Z: 17 27.229 2.155 0.791 0.793 0.938 0.688 CB 1.454 17 residues pruned to eliminate duplicates Z: 17 35.282 1.975 1.162 0.953 1.000 1.000 CB 1.421 17 residues pruned to eliminate duplicates Z: 17 32.604 1.979 0.988 0.953 1.000 0.938 CB 1.426 17 residues pruned to eliminate duplicates Z: 9 8.823 2.005 0.840 0.543 0.750 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 43 35.190 2.047 0.995 0.563 0.857 0.643 CB 1.459 43 residues pruned to eliminate duplicates Z: 16 28.503 2.066 0.984 0.866 0.867 0.733 CB 1.517 16 residues pruned to eliminate duplicates Z: 56 41.212 2.060 1.006 0.542 0.891 0.618 CB 1.449 56 residues pruned to eliminate duplicates Z: 49 34.080 1.948 0.875 0.575 0.979 0.667 CB 1.279 66 residues pruned to eliminate duplicates Z: 17 21.528 2.076 0.505 0.802 0.938 0.625 CB 1.411 17 residues pruned to eliminate duplicates Z: 17 32.478 1.958 1.049 0.952 1.000 0.938 CB 1.393 Z: 19 49.733 2.283 1.388 0.890 0.944 0.833 CB 1.637 19 residues pruned to eliminate duplicates Z: 17 18.490 1.956 0.850 0.539 0.938 0.562 CB 1.311 17 residues pruned to eliminate duplicates Z: 18 45.967 2.278 1.296 0.885 1.000 0.941 CB 1.539 18 residues pruned to eliminate duplicates Z: 18 44.875 2.272 1.220 0.888 1.000 0.882 CB 1.554 18 residues pruned to eliminate duplicates Z: 60 47.622 2.127 1.011 0.607 0.915 0.678 CB 1.431 60 residues pruned to eliminate duplicates Z: 62 55.068 2.202 1.049 0.638 0.902 0.656 CB 1.524 62 residues pruned to eliminate duplicates Z: 16 33.336 2.132 0.928 0.822 0.933 0.733 CB 1.697 16 residues pruned to eliminate duplicates Z: 19 40.936 2.240 1.074 0.857 1.000 0.889 CB 1.530 19 residues pruned to eliminate duplicates Z: 55 55.938 2.187 1.100 0.650 1.000 0.704 CB 1.442 55 residues pruned to eliminate duplicates Z: 17 32.988 1.955 1.058 0.943 1.000 0.750 CB 1.420 17 residues pruned to eliminate duplicates Z: 17 31.338 1.967 0.907 0.941 1.000 0.938 CB 1.450 17 residues pruned to eliminate duplicates Z: 43 34.730 1.987 1.035 0.608 0.976 0.643 CB 1.225 60 residues pruned to eliminate duplicates Z: 18 46.633 2.328 1.461 0.856 1.000 0.588 CB 1.456 18 residues pruned to eliminate duplicates Z: 58 49.150 2.162 0.892 0.621 0.947 0.684 CB 1.499 58 residues pruned to eliminate duplicates Z: 19 40.846 2.171 1.410 0.908 0.889 0.500 CB 1.471 19 residues pruned to eliminate duplicates Z: 17 32.107 1.948 1.035 0.945 1.000 0.625 CB 1.401 Z: 79 60.535 2.115 1.096 0.646 0.923 0.705 CB 1.461 79 residues pruned to eliminate duplicates Z: 8 23.251 2.248 0.973 0.886 1.000 0.714 CB 1.429 8 residues pruned to eliminate duplicates Z: 19 46.594 2.278 1.304 0.840 0.944 0.667 CB 1.653 19 residues pruned to eliminate duplicates Z: 45 45.515 2.181 0.988 0.592 0.932 0.636 CB 1.555 45 residues pruned to eliminate duplicates Z: 17 27.101 1.972 0.940 0.782 0.938 0.625 CA 1.473 17 residues pruned to eliminate duplicates Z: 16 31.944 2.160 0.873 0.806 0.933 0.733 CB 1.672 16 residues pruned to eliminate duplicates Z: 15 30.911 2.232 0.732 0.836 1.000 0.786 CB 1.600 15 residues pruned to eliminate duplicates Z: 16 26.966 2.138 0.600 0.851 1.000 0.800 CB 1.508 16 residues pruned to eliminate duplicates Z: 64 59.109 2.219 1.135 0.608 0.937 0.698 CB 1.515 64 residues pruned to eliminate duplicates Z: 19 31.372 1.868 1.048 0.951 1.000 0.833 CB 1.333 17 residues pruned to eliminate duplicates Z: 16 27.445 2.155 0.584 0.823 1.000 0.800 CB 1.570 16 residues pruned to eliminate duplicates Z: 18 26.581 1.903 0.669 0.941 1.000 1.000 CB 1.409 18 residues pruned to eliminate duplicates Z: 61 48.111 2.128 1.093 0.591 0.900 0.600 CB 1.420 61 residues pruned to eliminate duplicates Z: 17 51.377 2.237 1.487 0.955 1.000 0.938 CB 1.586 17 residues pruned to eliminate duplicates Z: 7 7.553 1.828 0.403 0.540 1.000 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 20 11.805 1.705 0.587 0.555 0.895 0.632 CB 1.060 20 residues pruned to eliminate duplicates Z: 16 30.419 2.141 0.735 0.843 1.000 0.867 CA 1.574 16 residues pruned to eliminate duplicates Z: 66 48.551 2.103 0.936 0.635 0.908 0.662 CB 1.436 66 residues pruned to eliminate duplicates Z: 11 10.335 1.970 0.849 0.434 0.900 0.700 CB 1.067 11 residues pruned to eliminate duplicates Z: 7 5.439 1.617 0.833 0.420 1.000 0.500 CB 0.814 7 residues pruned to eliminate duplicates Z: 60 46.635 2.147 0.965 0.595 0.898 0.678 CB 1.463 60 residues pruned to eliminate duplicates Z: 28 30.839 1.884 1.070 0.768 0.963 0.630 CB 1.246 19 residues pruned to eliminate duplicates Z: 47 45.567 2.150 1.015 0.672 0.957 0.630 CB 1.383 47 residues pruned to eliminate duplicates Z: 51 33.205 2.063 0.793 0.498 0.880 0.520 CB 1.446 51 residues pruned to eliminate duplicates Z: 18 26.398 1.888 0.692 0.944 1.000 0.941 CB 1.388 18 residues pruned to eliminate duplicates Z: 36 44.902 2.168 1.119 0.622 0.971 0.743 CB 1.516 36 residues pruned to eliminate duplicates Z: 17 31.586 1.961 0.902 0.949 1.000 0.812 CB 1.461 18 residues pruned to eliminate duplicates Z: 7 2.893 1.557 0.066 0.412 0.833 0.667 C 0.937 Z: 23 42.890 2.086 1.234 0.788 1.000 0.818 CB 1.524 23 residues pruned to eliminate duplicates Z: 17 30.599 1.933 0.942 0.958 1.000 0.938 CB 1.397 17 residues pruned to eliminate duplicates Z: 18 25.307 1.870 0.658 0.940 1.000 0.941 CB 1.374 18 residues pruned to eliminate duplicates Z: 20 42.181 2.184 1.347 0.857 1.000 0.684 CB 1.391 20 residues pruned to eliminate duplicates Z: 18 30.238 1.924 0.973 0.941 1.000 0.824 CB 1.340 18 residues pruned to eliminate duplicates Z: 39 38.354 2.116 1.062 0.553 0.895 0.711 CB 1.514 39 residues pruned to eliminate duplicates Z: 40 44.868 2.145 1.212 0.576 0.949 0.667 CB 1.484 40 residues pruned to eliminate duplicates Z: 18 43.062 2.292 1.453 0.880 0.941 0.765 CB 1.430 18 residues pruned to eliminate duplicates Z: 6 5.564 1.517 0.480 0.862 1.000 0.800 CB 0.814 Z: 21 16.601 2.028 0.761 0.336 0.900 0.600 CB 1.382 21 residues pruned to eliminate duplicates Z: 8 23.096 2.204 0.930 0.899 1.000 1.000 CB 1.467 8 residues pruned to eliminate duplicates Z: 8 18.195 2.144 0.994 0.828 0.857 0.857 CB 1.414 8 residues pruned to eliminate duplicates Z: 81 60.504 2.185 1.078 0.584 0.950 0.725 CB 1.448 81 residues pruned to eliminate duplicates Z: 8 5.347 1.586 0.532 0.397 0.857 0.429 CB 1.082 Z: 19 38.421 2.233 1.124 0.888 1.000 0.889 CB 1.375 19 residues pruned to eliminate duplicates Z: 10 13.175 1.911 0.627 0.799 0.889 0.667 CA 1.223 10 residues pruned to eliminate duplicates Z: 42 45.626 2.161 1.038 0.593 0.976 0.707 CB 1.517 42 residues pruned to eliminate duplicates Z: 10 14.279 2.064 0.478 0.851 0.889 0.778 CB 1.299 10 residues pruned to eliminate duplicates Z: 46 31.187 2.067 1.070 0.505 0.844 0.644 CB 1.279 46 residues pruned to eliminate duplicates Z: 12 24.904 1.951 0.902 0.757 1.000 0.818 CA 1.610 12 residues pruned to eliminate duplicates Z: 20 22.395 2.140 0.840 0.434 0.947 0.526 CB 1.474 20 residues pruned to eliminate duplicates Z: 8 6.077 1.633 -0.063 0.603 1.000 0.571 N 1.360 Z: 10 16.514 1.961 0.905 0.813 0.889 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 19 40.887 2.234 1.170 0.854 1.000 0.722 CB 1.468 19 residues pruned to eliminate duplicates Z: 48 33.475 1.988 0.797 0.616 0.936 0.681 CB 1.308 75 residues pruned to eliminate duplicates Z: 17 31.114 1.964 0.967 0.956 1.000 1.000 CB 1.383 Z: 18 24.638 1.882 0.738 0.947 1.000 0.824 CB 1.263 18 residues pruned to eliminate duplicates Z: 21 29.303 2.067 0.922 0.824 0.900 0.650 CB 1.384 21 residues pruned to eliminate duplicates Z: 40 34.499 2.061 0.924 0.525 0.949 0.744 CB 1.433 40 residues pruned to eliminate duplicates Z: 29 42.071 2.089 1.183 0.739 0.929 0.786 CB 1.515 29 residues pruned to eliminate duplicates Z: 27 17.148 2.008 0.618 0.337 0.923 0.615 CB 1.339 27 residues pruned to eliminate duplicates Z: 15 35.555 2.284 0.862 0.814 1.000 0.786 CB 1.701 15 residues pruned to eliminate duplicates Z: 18 21.719 1.885 0.503 0.951 1.000 1.000 CB 1.282 18 residues pruned to eliminate duplicates Z: 16 25.055 2.131 0.761 0.856 0.933 0.800 CB 1.362 16 residues pruned to eliminate duplicates Z: 35 34.745 2.120 0.956 0.528 0.971 0.647 CB 1.440 35 residues pruned to eliminate duplicates Z: 6 2.148 1.561 0.376 0.383 1.000 0.400 CB 0.506 Z: 17 36.601 2.323 0.705 0.921 1.000 0.812 CB 1.626 17 residues pruned to eliminate duplicates Z: 7 12.551 1.559 1.210 0.794 1.000 1.000 CA 1.150 7 residues pruned to eliminate duplicates Z: 8 22.594 2.220 0.977 0.900 1.000 1.000 CB 1.389 8 residues pruned to eliminate duplicates Z: 15 32.306 2.206 0.732 0.872 1.000 0.786 CB 1.646 15 residues pruned to eliminate duplicates Z: 11 12.692 1.874 0.685 0.456 0.900 0.500 CA 1.477 11 residues pruned to eliminate duplicates Z: 41 38.676 2.077 0.981 0.576 0.975 0.675 CB 1.417 41 residues pruned to eliminate duplicates Z: 11 17.340 2.120 0.579 0.639 1.000 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 46 33.166 2.042 0.976 0.512 0.911 0.533 CB 1.329 46 residues pruned to eliminate duplicates Z: 6 7.281 1.713 1.448 0.620 1.000 0.600 CB 0.693 Z: 10 22.773 2.097 0.952 0.811 1.000 0.778 CB 1.414 10 residues pruned to eliminate duplicates Z: 8 4.752 1.722 0.066 0.526 0.714 0.571 O 1.336 Z: 12 4.288 1.581 -0.017 0.356 1.000 0.455 CB 0.971 Z: 20 37.897 2.163 1.186 0.808 0.947 0.737 CB 1.483 20 residues pruned to eliminate duplicates Z: 56 36.039 1.999 0.846 0.577 0.909 0.673 CB 1.344 56 residues pruned to eliminate duplicates Z: 21 17.911 2.029 0.986 0.391 0.850 0.750 CB 1.312 21 residues pruned to eliminate duplicates Z: 18 29.473 1.909 1.022 0.951 1.000 0.706 CB 1.277 18 residues pruned to eliminate duplicates Z: 61 49.994 2.195 0.888 0.586 0.950 0.667 CB 1.510 61 residues pruned to eliminate duplicates Z: 33 43.441 2.135 1.105 0.749 0.938 0.562 CB 1.459 33 residues pruned to eliminate duplicates Z: 9 4.874 1.401 0.606 0.385 0.875 0.625 CB 0.989 Z: 108 62.419 2.085 0.952 0.610 0.972 0.626 CB 1.374 108 residues pruned to eliminate duplicates Z: 27 32.207 1.935 0.995 0.800 1.000 0.692 CB 1.259 17 residues pruned to eliminate duplicates Z: 12 15.825 2.085 0.915 0.394 0.909 0.636 CB 1.472 Z: 41 41.650 2.139 0.973 0.624 0.925 0.750 CB 1.501 41 residues pruned to eliminate duplicates Z: 47 31.022 1.933 0.990 0.619 0.913 0.674 CB 1.164 86 residues pruned to eliminate duplicates Z: 21 39.309 2.159 1.089 0.858 1.000 0.850 CB 1.435 21 residues pruned to eliminate duplicates Z: 9 7.164 1.755 0.727 0.285 0.875 0.375 CB 1.217 9 residues pruned to eliminate duplicates Z: 37 32.834 2.047 0.900 0.601 0.944 0.750 CB 1.353 37 residues pruned to eliminate duplicates Z: 17 33.051 2.097 1.048 0.779 1.000 0.438 CB 1.504 17 residues pruned to eliminate duplicates Z: 7 5.826 1.437 0.519 0.872 1.000 0.667 CB 0.794 6 residues pruned to eliminate duplicates Z: 21 26.875 1.981 0.944 0.608 0.950 0.700 CB 1.482 21 residues pruned to eliminate duplicates 9 1.970 1.354 0.229 0.377 0.750 0.375 N 0.637 ? Z: 11 6.967 1.789 0.219 0.523 0.900 0.600 CB 1.098 11 residues pruned to eliminate duplicates Z: 30 32.290 2.144 0.907 0.557 0.897 0.690 CB 1.549 30 residues pruned to eliminate duplicates Z: 23 32.861 2.062 0.793 0.829 1.000 0.773 CB 1.427 23 residues pruned to eliminate duplicates Z: 44 41.849 2.162 1.053 0.555 0.884 0.605 CB 1.543 44 residues pruned to eliminate duplicates Z: 15 13.213 1.914 0.737 0.436 0.786 0.500 CA 1.444 15 residues pruned to eliminate duplicates Z: 12 5.916 1.731 0.810 0.313 0.727 0.636 CB 0.962 Z: 20 32.455 1.877 1.110 0.911 1.000 0.789 CB 1.332 Z: 18 16.032 1.993 1.015 0.309 0.941 0.529 CB 1.271 18 residues pruned to eliminate duplicates Z: 14 42.027 2.277 1.498 0.927 1.000 0.615 CB 1.436 14 residues pruned to eliminate duplicates 207 residues left after pruning, divided into chains as follows: A: 180 B: 7 C: 20 CC for partial structure against native data = 36.57 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.455, Connect. = 0.715 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.633, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.647, Connect. = 0.784 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1405 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 47.500 2.271 1.298 0.885 1.000 0.579 CB 1.507 B: 16 28.610 2.102 0.900 0.860 0.867 0.533 CB 1.569 C: 20 44.095 2.274 1.183 0.844 1.000 0.737 CB 1.516 20 residues pruned to eliminate duplicates D: 16 31.961 2.196 0.640 0.838 1.000 0.800 CB 1.713 16 residues pruned to eliminate duplicates E: 19 49.825 2.336 1.150 0.881 1.000 0.778 CB 1.693 F: 18 57.105 2.405 1.379 0.902 1.000 0.765 CB 1.727 19 residues pruned to eliminate duplicates G: 17 33.882 2.129 0.904 0.854 0.938 0.812 CB 1.646 16 residues pruned to eliminate duplicates H: 9 19.841 2.315 0.363 0.906 1.000 0.750 CB 1.581 I: 17 29.750 2.068 0.781 0.850 1.000 0.688 CB 1.496 J: 19 52.121 2.331 1.277 0.844 1.000 0.611 CB 1.722 19 residues pruned to eliminate duplicates K: 22 47.583 2.173 1.206 0.846 1.000 0.857 CB 1.609 L: 19 41.804 2.332 1.049 0.844 1.000 0.722 CB 1.534 19 residues pruned to eliminate duplicates M: 18 61.342 2.416 1.544 0.913 1.000 0.882 CB 1.714 18 residues pruned to eliminate duplicates N: 16 24.009 2.111 0.647 0.843 0.933 0.800 CB 1.423 16 residues pruned to eliminate duplicates O: 16 24.513 2.097 0.603 0.856 0.933 0.800 CB 1.487 16 residues pruned to eliminate duplicates P: 38 46.025 2.207 0.973 0.577 0.973 0.676 CB 1.657 24 residues pruned to eliminate duplicates Q: 18 45.644 2.172 1.143 0.944 1.000 0.941 CB 1.648 18 residues pruned to eliminate duplicates R: 20 48.658 2.230 1.268 0.906 0.947 0.789 CB 1.657 19 residues pruned to eliminate duplicates S: 20 32.885 2.254 0.998 0.834 0.842 0.632 CB 1.490 20 residues pruned to eliminate duplicates T: 15 22.098 2.187 0.725 0.835 0.786 0.786 CB 1.493 15 residues pruned to eliminate duplicates U: 18 53.866 2.399 1.297 0.891 1.000 0.824 CB 1.705 18 residues pruned to eliminate duplicates V: 70 52.456 2.210 0.885 0.587 0.913 0.638 CB 1.528 61 residues pruned to eliminate duplicates W: 18 54.528 2.396 1.379 0.886 1.000 0.824 CB 1.674 19 residues pruned to eliminate duplicates X: 20 46.875 2.313 1.149 0.869 0.947 0.737 CA 1.668 20 residues pruned to eliminate duplicates Y: 18 54.690 2.389 1.323 0.895 1.000 0.824 CB 1.713 18 residues pruned to eliminate duplicates Z: 20 39.523 2.258 0.932 0.874 1.000 0.842 CB 1.512 20 residues pruned to eliminate duplicates Z: 19 45.135 2.342 1.224 0.835 0.889 0.833 CB 1.722 19 residues pruned to eliminate duplicates Z: 18 23.802 1.985 0.538 0.855 0.941 0.765 CB 1.482 18 residues pruned to eliminate duplicates Z: 19 42.868 2.143 1.332 0.885 0.944 0.889 CB 1.546 19 residues pruned to eliminate duplicates Z: 72 55.396 2.260 0.832 0.625 0.958 0.662 CB 1.473 59 residues pruned to eliminate duplicates Z: 10 21.259 2.163 0.654 0.849 1.000 0.778 CB 1.469 9 residues pruned to eliminate duplicates Z: 17 41.344 2.266 0.949 0.949 1.000 0.875 CB 1.616 17 residues pruned to eliminate duplicates Z: 18 48.330 2.294 1.212 0.933 1.000 0.824 CB 1.613 17 residues pruned to eliminate duplicates Z: 18 24.766 2.160 0.859 0.619 0.824 0.765 CB 1.622 18 residues pruned to eliminate duplicates Z: 20 48.383 2.311 1.174 0.885 0.947 0.842 CA 1.683 20 residues pruned to eliminate duplicates Z: 62 58.545 2.228 0.970 0.624 0.934 0.705 CB 1.626 56 residues pruned to eliminate duplicates Z: 17 51.371 2.315 1.240 0.956 1.000 0.812 CB 1.701 17 residues pruned to eliminate duplicates Z: 19 42.742 2.347 1.099 0.843 0.889 0.778 CA 1.714 19 residues pruned to eliminate duplicates Z: 18 34.491 1.970 0.893 0.938 1.000 0.706 CA 1.560 Z: 44 47.578 2.232 1.015 0.580 0.930 0.651 CB 1.607 64 residues pruned to eliminate duplicates Z: 35 44.898 2.207 1.003 0.642 0.971 0.706 CB 1.571 Z: 56 33.366 2.072 0.887 0.489 0.891 0.582 CB 1.306 91 residues pruned to eliminate duplicates Z: 19 44.295 2.230 1.180 0.916 0.944 0.889 CA 1.607 19 residues pruned to eliminate duplicates Z: 20 39.741 2.273 1.109 0.833 0.947 0.789 CB 1.506 Z: 15 26.469 2.175 0.788 0.895 0.929 0.857 CB 1.404 15 residues pruned to eliminate duplicates Z: 21 33.814 2.158 1.084 0.797 0.950 0.650 CB 1.364 21 residues pruned to eliminate duplicates Z: 16 31.927 2.174 0.768 0.812 1.000 0.733 CA 1.635 16 residues pruned to eliminate duplicates Z: 17 35.592 2.030 0.894 0.928 1.000 0.875 CB 1.621 17 residues pruned to eliminate duplicates Z: 16 36.295 2.073 0.913 0.949 1.000 1.000 CA 1.631 16 residues pruned to eliminate duplicates Z: 19 41.351 2.346 0.866 0.877 0.944 0.778 CB 1.713 25 residues pruned to eliminate duplicates Z: 8 9.462 2.231 -0.095 0.845 1.000 0.857 CB 1.317 8 residues pruned to eliminate duplicates Z: 17 50.022 2.300 1.257 0.938 1.000 0.875 CB 1.675 17 residues pruned to eliminate duplicates Z: 91 65.117 2.194 0.950 0.589 0.944 0.633 CB 1.560 124 residues pruned to eliminate duplicates Z: 16 35.089 2.054 0.879 0.944 1.000 0.733 CB 1.626 17 residues pruned to eliminate duplicates Z: 62 58.433 2.219 0.937 0.647 0.951 0.721 CB 1.595 56 residues pruned to eliminate duplicates Z: 16 27.330 2.127 0.842 0.837 0.867 0.800 CB 1.554 16 residues pruned to eliminate duplicates Z: 82 59.417 2.176 0.918 0.591 0.963 0.704 CB 1.506 82 residues pruned to eliminate duplicates Z: 8 12.707 1.967 1.144 0.486 0.857 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 18 35.871 1.976 0.917 0.947 1.000 0.765 CB 1.587 17 residues pruned to eliminate duplicates Z: 38 39.678 2.181 0.986 0.568 0.919 0.730 CB 1.533 58 residues pruned to eliminate duplicates Z: 63 54.875 2.190 0.963 0.629 0.919 0.677 CB 1.562 63 residues pruned to eliminate duplicates Z: 9 25.544 2.291 0.815 0.891 1.000 0.875 CA 1.561 Z: 111 75.521 2.242 0.984 0.595 0.945 0.682 CB 1.564 69 residues pruned to eliminate duplicates Z: 36 46.005 2.182 1.132 0.593 0.971 0.714 CB 1.574 36 residues pruned to eliminate duplicates Z: 7 21.512 2.323 0.871 0.872 1.000 0.667 CB 1.473 7 residues pruned to eliminate duplicates Z: 19 40.928 2.183 1.022 0.900 1.000 0.667 CB 1.561 19 residues pruned to eliminate duplicates Z: 7 16.529 2.031 1.269 0.678 0.833 0.833 N 1.491 7 residues pruned to eliminate duplicates Z: 10 12.010 1.874 1.036 0.507 1.000 0.778 CB 1.042 10 residues pruned to eliminate duplicates Z: 51 46.873 2.230 0.984 0.570 0.920 0.580 CB 1.522 51 residues pruned to eliminate duplicates Z: 18 50.507 2.284 1.310 0.952 1.000 0.706 CB 1.600 21 residues pruned to eliminate duplicates Z: 15 22.587 2.162 0.484 0.814 0.929 0.714 CB 1.542 15 residues pruned to eliminate duplicates Z: 19 35.695 2.269 0.919 0.878 0.944 0.667 CB 1.485 Z: 20 35.502 2.283 1.048 0.819 0.895 0.737 CB 1.476 19 residues pruned to eliminate duplicates Z: 17 31.728 2.080 0.995 0.802 0.875 0.625 CA 1.678 17 residues pruned to eliminate duplicates Z: 18 33.379 1.951 0.910 0.941 1.000 0.824 CB 1.508 18 residues pruned to eliminate duplicates Z: 17 27.496 2.085 0.859 0.807 0.875 0.562 CA 1.550 17 residues pruned to eliminate duplicates Z: 121 77.580 2.279 0.940 0.615 0.933 0.692 CB 1.539 120 residues pruned to eliminate duplicates Z: 19 40.849 2.330 0.995 0.862 1.000 0.778 CB 1.521 20 residues pruned to eliminate duplicates Z: 16 30.904 2.182 0.730 0.763 0.933 0.667 CA 1.793 16 residues pruned to eliminate duplicates Z: 67 53.372 2.278 0.895 0.607 0.909 0.652 CB 1.512 86 residues pruned to eliminate duplicates Z: 16 32.969 2.112 0.773 0.809 1.000 0.800 CB 1.737 16 residues pruned to eliminate duplicates Z: 17 26.739 2.080 0.758 0.822 0.938 0.688 CA 1.476 17 residues pruned to eliminate duplicates Z: 68 51.257 2.202 0.920 0.577 0.910 0.672 CB 1.510 68 residues pruned to eliminate duplicates Z: 13 24.620 2.260 0.429 0.864 1.000 0.917 CB 1.613 13 residues pruned to eliminate duplicates Z: 19 52.947 2.312 1.247 0.897 1.000 0.778 CB 1.720 19 residues pruned to eliminate duplicates Z: 21 18.211 2.130 0.656 0.485 0.850 0.600 CB 1.379 21 residues pruned to eliminate duplicates Z: 14 23.632 2.008 0.752 0.738 1.000 0.462 CB 1.505 14 residues pruned to eliminate duplicates Z: 18 17.897 2.063 0.804 0.532 0.941 0.529 CB 1.200 18 residues pruned to eliminate duplicates Z: 19 56.043 2.345 1.460 0.909 0.944 0.778 CA 1.720 19 residues pruned to eliminate duplicates Z: 20 38.066 2.254 0.877 0.879 1.000 0.842 CB 1.497 Z: 22 43.860 2.228 0.964 0.857 1.000 0.810 CB 1.612 22 residues pruned to eliminate duplicates Z: 18 32.301 2.228 0.801 0.772 1.000 0.824 CB 1.535 18 residues pruned to eliminate duplicates Z: 16 28.130 2.139 0.684 0.832 1.000 0.867 CB 1.513 16 residues pruned to eliminate duplicates Z: 15 35.359 2.266 0.725 0.864 1.000 0.714 CB 1.772 15 residues pruned to eliminate duplicates Z: 42 40.968 2.147 0.915 0.573 0.927 0.537 CB 1.565 42 residues pruned to eliminate duplicates Z: 65 56.425 2.153 0.885 0.632 0.984 0.797 CB 1.560 65 residues pruned to eliminate duplicates Z: 47 51.248 2.232 1.146 0.579 0.978 0.652 CB 1.494 47 residues pruned to eliminate duplicates Z: 29 57.495 2.333 1.116 0.737 1.000 0.786 CA 1.779 29 residues pruned to eliminate duplicates Z: 18 33.167 1.986 0.916 0.898 1.000 0.588 CB 1.512 18 residues pruned to eliminate duplicates Z: 16 34.801 2.186 0.959 0.807 0.933 0.800 CA 1.719 16 residues pruned to eliminate duplicates Z: 55 54.536 2.255 0.949 0.623 0.963 0.574 CB 1.562 55 residues pruned to eliminate duplicates Z: 81 57.085 2.189 0.918 0.553 0.950 0.650 CB 1.519 81 residues pruned to eliminate duplicates Z: 72 52.890 2.206 0.823 0.603 0.944 0.704 CB 1.500 92 residues pruned to eliminate duplicates Z: 37 44.411 2.156 0.989 0.587 0.972 0.722 CB 1.633 37 residues pruned to eliminate duplicates Z: 10 17.964 2.058 0.508 0.805 0.889 0.778 CB 1.663 10 residues pruned to eliminate duplicates Z: 75 49.910 2.172 0.835 0.537 0.919 0.716 CB 1.528 75 residues pruned to eliminate duplicates Z: 59 51.749 2.247 0.925 0.596 0.948 0.690 CB 1.512 59 residues pruned to eliminate duplicates Z: 49 57.647 2.266 1.064 0.653 0.979 0.646 CB 1.576 49 residues pruned to eliminate duplicates Z: 17 36.112 2.036 1.027 0.939 1.000 0.812 CB 1.520 17 residues pruned to eliminate duplicates Z: 21 18.345 2.018 0.665 0.368 1.000 0.500 CB 1.407 Z: 18 49.512 2.252 1.319 0.930 1.000 0.882 CA 1.608 18 residues pruned to eliminate duplicates Z: 8 24.898 2.347 0.985 0.895 1.000 0.714 CB 1.448 8 residues pruned to eliminate duplicates Z: 19 39.015 2.335 1.263 0.825 0.944 0.556 CB 1.391 Z: 19 48.650 2.241 1.433 0.892 0.944 0.722 CB 1.599 19 residues pruned to eliminate duplicates Z: 62 58.863 2.241 0.932 0.634 0.934 0.689 CB 1.642 62 residues pruned to eliminate duplicates Z: 60 50.994 2.200 0.872 0.606 0.949 0.644 CB 1.536 60 residues pruned to eliminate duplicates Z: 121 79.583 2.283 0.933 0.599 0.958 0.608 CB 1.563 121 residues pruned to eliminate duplicates Z: 16 36.485 2.178 0.860 0.802 1.000 0.800 CB 1.787 16 residues pruned to eliminate duplicates Z: 19 34.100 2.164 0.657 0.941 1.000 0.889 CA 1.556 19 residues pruned to eliminate duplicates Z: 36 45.940 2.176 1.117 0.620 0.943 0.686 CB 1.596 36 residues pruned to eliminate duplicates Z: 7 15.893 1.891 0.727 0.848 1.000 0.667 CB 1.474 7 residues pruned to eliminate duplicates Z: 19 41.518 2.330 1.053 0.831 1.000 0.667 CB 1.537 19 residues pruned to eliminate duplicates Z: 74 50.988 2.225 0.763 0.565 0.932 0.671 CB 1.532 74 residues pruned to eliminate duplicates Z: 71 49.501 2.088 0.855 0.592 0.929 0.657 CB 1.507 71 residues pruned to eliminate duplicates Z: 17 27.536 2.066 0.598 0.830 1.000 0.875 CA 1.567 17 residues pruned to eliminate duplicates Z: 19 43.980 2.323 1.348 0.862 0.889 0.722 CB 1.571 20 residues pruned to eliminate duplicates Z: 39 38.699 2.125 0.900 0.529 0.974 0.711 CB 1.551 39 residues pruned to eliminate duplicates Z: 15 34.078 2.248 0.842 0.848 0.929 0.786 CA 1.757 15 residues pruned to eliminate duplicates Z: 20 38.341 2.262 1.206 0.851 0.842 0.789 CB 1.550 20 residues pruned to eliminate duplicates Z: 16 27.429 2.022 0.631 0.940 1.000 0.933 CB 1.491 16 residues pruned to eliminate duplicates Z: 45 41.870 2.156 0.919 0.563 0.909 0.614 CB 1.579 45 residues pruned to eliminate duplicates Z: 16 24.566 2.139 0.608 0.826 1.000 0.867 CB 1.391 16 residues pruned to eliminate duplicates Z: 19 23.039 1.873 0.503 0.925 0.944 0.833 CB 1.433 19 residues pruned to eliminate duplicates Z: 10 18.944 2.121 0.569 0.806 1.000 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 19 41.354 2.312 1.004 0.907 1.000 0.889 CB 1.496 19 residues pruned to eliminate duplicates Z: 10 8.961 1.796 0.976 0.459 0.667 0.556 CB 1.316 9 residues pruned to eliminate duplicates Z: 17 19.039 2.056 0.721 0.781 0.812 0.625 CB 1.292 17 residues pruned to eliminate duplicates Z: 6 2.882 1.623 0.247 0.290 0.800 0.600 N 1.008 Z: 35 43.528 2.200 0.913 0.586 1.000 0.735 CA 1.633 35 residues pruned to eliminate duplicates Z: 55 58.032 2.295 1.003 0.631 0.981 0.648 CB 1.547 55 residues pruned to eliminate duplicates Z: 16 30.448 2.165 0.854 0.780 0.933 0.733 CB 1.640 16 residues pruned to eliminate duplicates Z: 57 52.086 2.288 0.953 0.587 0.946 0.714 CB 1.513 57 residues pruned to eliminate duplicates Z: 17 32.468 2.038 0.715 0.944 1.000 1.000 CB 1.609 17 residues pruned to eliminate duplicates Z: 24 47.984 2.096 1.384 0.812 1.000 0.696 CB 1.526 24 residues pruned to eliminate duplicates Z: 10 11.219 1.826 0.569 0.568 0.889 0.667 CB 1.374 Z: 36 45.159 2.245 1.038 0.589 0.971 0.686 CB 1.577 34 residues pruned to eliminate duplicates Z: 19 41.448 2.336 1.037 0.876 1.000 0.833 CB 1.492 19 residues pruned to eliminate duplicates Z: 19 42.237 2.206 0.899 0.919 1.000 0.889 CB 1.675 19 residues pruned to eliminate duplicates Z: 17 7.772 1.815 0.224 0.283 0.750 0.438 CB 1.490 17 residues pruned to eliminate duplicates Z: 7 18.201 1.920 0.756 0.863 1.000 0.333 CB 1.617 7 residues pruned to eliminate duplicates Z: 17 27.151 1.995 0.552 0.944 1.000 1.000 CA 1.518 17 residues pruned to eliminate duplicates Z: 63 57.223 2.199 1.029 0.629 0.903 0.613 CB 1.598 63 residues pruned to eliminate duplicates Z: 8 4.475 1.835 0.393 0.187 0.714 0.429 CA 1.349 8 residues pruned to eliminate duplicates Z: 58 56.229 2.195 0.992 0.588 0.965 0.684 CB 1.622 58 residues pruned to eliminate duplicates Z: 16 27.383 2.046 0.625 0.857 1.000 0.667 CB 1.568 16 residues pruned to eliminate duplicates Z: 18 35.720 2.229 1.337 0.823 0.941 0.647 CB 1.336 18 residues pruned to eliminate duplicates Z: 58 50.711 2.272 0.828 0.593 0.965 0.596 CB 1.534 58 residues pruned to eliminate duplicates Z: 7 14.529 2.117 0.688 0.832 1.000 0.167 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 9.934 1.869 0.391 0.830 0.833 0.833 CB 1.407 7 residues pruned to eliminate duplicates Z: 9 12.637 2.148 0.311 0.809 0.875 0.875 CB 1.385 9 residues pruned to eliminate duplicates Z: 21 36.859 2.157 0.937 0.829 0.950 0.700 CB 1.562 21 residues pruned to eliminate duplicates Z: 11 8.893 1.750 0.547 0.500 0.900 0.700 CB 1.155 7 residues pruned to eliminate duplicates Z: 33 39.732 2.168 0.902 0.588 1.000 0.844 CB 1.566 33 residues pruned to eliminate duplicates Z: 35 29.896 2.064 0.807 0.532 0.882 0.706 CB 1.509 35 residues pruned to eliminate duplicates Z: 17 26.823 2.012 0.493 0.937 1.000 0.938 CB 1.554 17 residues pruned to eliminate duplicates Z: 11 5.528 1.684 0.252 0.362 0.700 0.500 CB 1.374 Z: 9 13.496 1.708 1.132 0.614 0.875 0.750 CA 1.344 9 residues pruned to eliminate duplicates Z: 9 24.054 2.291 0.777 0.896 1.000 0.500 CB 1.496 9 residues pruned to eliminate duplicates Z: 29 20.935 2.030 0.753 0.442 0.964 0.643 CB 1.224 55 residues pruned to eliminate duplicates Z: 54 40.326 2.115 0.828 0.552 0.962 0.642 CB 1.415 90 residues pruned to eliminate duplicates Z: 16 30.893 2.196 0.622 0.823 1.000 0.800 CA 1.693 16 residues pruned to eliminate duplicates Z: 6 17.848 2.083 0.939 0.885 1.000 1.000 CB 1.427 6 residues pruned to eliminate duplicates Z: 40 46.857 2.233 0.936 0.586 0.974 0.692 CB 1.641 40 residues pruned to eliminate duplicates Z: 28 20.363 2.110 0.776 0.444 0.852 0.519 CB 1.300 28 residues pruned to eliminate duplicates Z: 11 4.909 1.650 0.578 0.319 0.700 0.600 CB 1.040 Z: 6 4.678 1.577 -0.040 0.641 1.000 1.000 O 1.211 Z: 17 28.938 2.041 0.742 0.814 0.938 0.562 CA 1.651 17 residues pruned to eliminate duplicates Z: 65 53.061 2.230 0.922 0.588 0.922 0.719 CB 1.543 65 residues pruned to eliminate duplicates Z: 18 36.730 1.969 1.020 0.959 1.000 0.824 CA 1.536 19 residues pruned to eliminate duplicates Z: 19 30.980 1.882 0.788 0.934 1.000 0.778 CB 1.514 19 residues pruned to eliminate duplicates Z: 11 11.933 2.088 0.379 0.441 0.900 0.700 CB 1.548 11 residues pruned to eliminate duplicates Z: 12 12.682 1.988 0.418 0.663 0.818 0.545 CA 1.425 12 residues pruned to eliminate duplicates Z: 46 44.826 2.231 0.864 0.647 0.933 0.556 CB 1.501 46 residues pruned to eliminate duplicates Z: 15 10.886 1.781 0.541 0.404 1.000 0.500 CB 1.172 Z: 12 14.412 2.003 0.526 0.653 0.818 0.545 CB 1.507 10 residues pruned to eliminate duplicates Z: 12 23.496 1.984 0.819 0.825 1.000 0.818 CA 1.482 12 residues pruned to eliminate duplicates Z: 22 41.391 2.211 1.144 0.860 0.905 0.429 CB 1.548 22 residues pruned to eliminate duplicates Z: 12 14.369 2.042 0.773 0.661 0.818 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 5.030 1.404 0.551 0.766 0.833 0.667 CB 0.894 Z: 19 25.728 1.877 0.712 0.923 1.000 0.389 CB 1.327 19 residues pruned to eliminate duplicates Z: 8 19.276 2.226 0.827 0.863 0.857 0.857 CB 1.533 8 residues pruned to eliminate duplicates Z: 20 34.772 2.167 0.875 0.859 1.000 0.737 CB 1.445 6 residues pruned to eliminate duplicates Z: 10 5.492 1.649 0.250 0.444 1.000 0.444 CB 0.941 Z: 9 13.774 2.173 0.084 0.856 1.000 0.875 CB 1.525 9 residues pruned to eliminate duplicates Z: 38 43.829 2.228 0.829 0.614 0.973 0.703 CB 1.631 38 residues pruned to eliminate duplicates Z: 10 17.793 2.224 0.634 0.813 0.889 0.778 CB 1.398 10 residues pruned to eliminate duplicates Z: 19 45.387 2.099 1.456 0.930 0.944 0.667 CB 1.537 19 residues pruned to eliminate duplicates Z: 18 51.913 2.381 1.300 0.870 1.000 0.765 CB 1.678 24 residues pruned to eliminate duplicates Z: 38 40.128 2.165 0.979 0.574 0.946 0.676 CB 1.516 30 residues pruned to eliminate duplicates Z: 32 28.463 1.849 0.965 0.721 1.000 0.613 CB 1.153 19 residues pruned to eliminate duplicates Z: 18 30.329 1.933 0.811 0.942 1.000 0.353 CB 1.457 18 residues pruned to eliminate duplicates Z: 17 49.803 2.327 1.642 0.920 0.938 0.500 CB 1.521 17 residues pruned to eliminate duplicates Z: 17 27.911 2.216 0.836 0.639 0.875 0.812 CA 1.721 17 residues pruned to eliminate duplicates Z: 27 20.433 2.196 0.628 0.399 0.808 0.538 CB 1.544 27 residues pruned to eliminate duplicates 6 1.738 1.118 0.235 0.404 1.000 0.400 N 0.623 ? Z: 11 6.662 1.783 0.490 0.410 0.700 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 18 35.942 2.221 0.772 0.932 1.000 0.941 CB 1.547 18 residues pruned to eliminate duplicates Z: 50 42.221 2.130 0.816 0.594 0.959 0.673 CB 1.486 51 residues pruned to eliminate duplicates Z: 16 14.830 2.007 0.882 0.315 0.867 0.467 CB 1.435 16 residues pruned to eliminate duplicates Z: 9 5.422 1.701 0.200 0.392 0.750 0.250 N 1.404 9 residues pruned to eliminate duplicates Z: 86 61.518 2.248 0.943 0.596 0.929 0.718 CB 1.500 86 residues pruned to eliminate duplicates Z: 12 5.323 1.633 0.503 0.400 0.909 0.636 CB 0.799 Z: 16 17.497 2.069 1.041 0.253 0.933 0.600 CB 1.522 17 residues pruned to eliminate duplicates Z: 36 34.726 2.098 0.905 0.656 0.914 0.600 CB 1.390 36 residues pruned to eliminate duplicates Z: 33 23.845 1.849 0.871 0.671 0.938 0.562 CB 1.110 33 residues pruned to eliminate duplicates Z: 95 51.888 2.161 0.850 0.517 0.872 0.585 CB 1.508 95 residues pruned to eliminate duplicates Z: 21 14.799 1.977 0.631 0.313 0.950 0.550 CB 1.329 15 residues pruned to eliminate duplicates Z: 18 27.740 1.938 0.568 0.931 1.000 0.824 CB 1.547 18 residues pruned to eliminate duplicates Z: 38 37.021 2.135 0.862 0.608 0.892 0.649 CB 1.549 38 residues pruned to eliminate duplicates Z: 14 22.226 2.160 0.879 0.540 1.000 0.615 CB 1.459 35 residues pruned to eliminate duplicates Z: 11 3.753 1.664 0.927 0.298 0.800 0.500 CB 0.580 Z: 21 39.630 2.300 1.003 0.613 0.950 0.700 CB 1.818 21 residues pruned to eliminate duplicates 8 1.765 1.470 0.261 0.268 0.429 0.286 N 1.094 ? Z: 38 43.083 2.152 1.006 0.585 0.919 0.730 CA 1.646 38 residues pruned to eliminate duplicates Z: 6 2.370 1.766 -0.353 0.263 1.000 0.200 N 1.214 6 residues pruned to eliminate duplicates Z: 18 12.688 1.745 0.750 0.449 0.882 0.706 CB 1.203 18 residues pruned to eliminate duplicates Z: 27 12.736 1.810 0.534 0.396 0.923 0.692 CB 1.088 9 residues pruned to eliminate duplicates Z: 6 3.624 1.518 0.360 0.859 0.800 0.800 CB 0.723 6 residues pruned to eliminate duplicates Z: 9 20.926 2.238 0.627 0.810 1.000 0.500 CB 1.551 9 residues pruned to eliminate duplicates Z: 89 61.476 2.188 0.947 0.590 0.955 0.670 CB 1.479 100 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 20.328 2.070 0.966 0.821 0.900 0.600 CB 1.328 12 residues pruned to eliminate duplicates Z: 9 25.131 2.294 0.826 0.903 1.000 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 59 52.928 2.243 0.894 0.588 0.948 0.655 CB 1.586 59 residues pruned to eliminate duplicates Z: 10 21.764 2.278 0.849 0.821 0.889 0.556 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 21.438 2.296 0.683 0.631 1.000 0.900 CB 1.551 11 residues pruned to eliminate duplicates Z: 12 13.404 2.038 0.758 0.657 0.818 0.636 CB 1.191 12 residues pruned to eliminate duplicates Z: 61 47.413 2.236 0.821 0.577 0.933 0.700 CB 1.496 61 residues pruned to eliminate duplicates Z: 53 52.325 2.267 0.900 0.597 0.942 0.750 CB 1.629 53 residues pruned to eliminate duplicates Z: 60 46.079 2.234 0.834 0.579 0.898 0.627 CB 1.512 60 residues pruned to eliminate duplicates Z: 84 60.570 2.199 0.954 0.552 0.928 0.663 CB 1.585 84 residues pruned to eliminate duplicates Z: 58 51.725 2.281 0.835 0.606 0.930 0.684 CB 1.593 58 residues pruned to eliminate duplicates Z: 41 40.078 2.119 0.970 0.668 0.900 0.700 CB 1.444 41 residues pruned to eliminate duplicates Z: 113 74.972 2.268 0.867 0.597 0.973 0.670 CB 1.567 113 residues pruned to eliminate duplicates Z: 61 47.866 2.242 0.883 0.572 0.900 0.633 CB 1.517 61 residues pruned to eliminate duplicates Z: 55 56.616 2.293 0.926 0.614 0.981 0.722 CB 1.596 55 residues pruned to eliminate duplicates Z: 18 47.296 2.261 1.374 0.907 0.941 0.824 CB 1.614 18 residues pruned to eliminate duplicates Z: 50 45.554 2.221 0.861 0.591 0.939 0.653 CB 1.538 50 residues pruned to eliminate duplicates Z: 59 49.058 2.249 0.870 0.573 0.914 0.586 CB 1.562 59 residues pruned to eliminate duplicates Z: 60 50.640 2.212 0.936 0.581 0.932 0.610 CB 1.527 60 residues pruned to eliminate duplicates Z: 81 63.358 2.210 0.964 0.565 0.975 0.663 CB 1.571 81 residues pruned to eliminate duplicates Z: 54 43.475 2.187 0.888 0.529 0.925 0.623 CB 1.520 54 residues pruned to eliminate duplicates Z: 52 49.076 2.252 0.869 0.572 0.961 0.667 CB 1.585 52 residues pruned to eliminate duplicates Z: 39 48.267 2.226 1.009 0.687 0.947 0.632 CB 1.558 39 residues pruned to eliminate duplicates Z: 62 46.573 2.209 0.782 0.590 0.934 0.525 CB 1.487 62 residues pruned to eliminate duplicates Z: 50 47.794 2.227 0.922 0.573 0.939 0.571 CB 1.584 50 residues pruned to eliminate duplicates Z: 54 41.690 2.152 0.866 0.558 0.906 0.491 CB 1.489 54 residues pruned to eliminate duplicates Z: 121 80.252 2.270 0.997 0.629 0.950 0.683 CB 1.506 121 residues pruned to eliminate duplicates Z: 58 54.352 2.274 0.918 0.618 0.930 0.667 CB 1.588 58 residues pruned to eliminate duplicates Z: 75 52.247 2.230 0.876 0.565 0.905 0.595 CB 1.506 75 residues pruned to eliminate duplicates Z: 59 51.703 2.263 0.862 0.592 0.966 0.621 CB 1.529 59 residues pruned to eliminate duplicates Z: 62 50.793 2.228 0.866 0.559 0.951 0.492 CB 1.554 62 residues pruned to eliminate duplicates Z: 49 50.594 2.284 0.912 0.604 0.958 0.708 CB 1.581 49 residues pruned to eliminate duplicates Z: 36 49.501 2.245 1.080 0.681 0.943 0.486 CB 1.608 36 residues pruned to eliminate duplicates Z: 51 53.445 2.245 1.012 0.627 0.960 0.600 CB 1.547 51 residues pruned to eliminate duplicates Z: 47 43.594 2.202 0.908 0.626 0.913 0.717 CB 1.487 47 residues pruned to eliminate duplicates Z: 59 50.882 2.228 0.892 0.576 0.948 0.672 CB 1.554 59 residues pruned to eliminate duplicates Z: 59 50.765 2.225 0.888 0.575 0.948 0.603 CB 1.557 59 residues pruned to eliminate duplicates Z: 59 50.267 2.252 0.852 0.607 0.914 0.655 CB 1.565 59 residues pruned to eliminate duplicates Z: 120 67.517 2.246 0.892 0.573 0.899 0.630 CB 1.510 120 residues pruned to eliminate duplicates Z: 57 46.322 2.224 0.874 0.527 0.964 0.589 CB 1.500 57 residues pruned to eliminate duplicates Z: 58 49.394 2.267 0.891 0.586 0.947 0.684 CB 1.482 58 residues pruned to eliminate duplicates Z: 47 46.362 2.217 0.984 0.621 0.935 0.565 CB 1.482 47 residues pruned to eliminate duplicates Z: 23 16.586 2.146 0.526 0.298 0.955 0.545 CB 1.417 23 residues pruned to eliminate duplicates Z: 63 44.981 2.212 0.893 0.526 0.919 0.581 CB 1.447 63 residues pruned to eliminate duplicates Z: 90 64.656 2.223 0.980 0.574 0.933 0.640 CB 1.555 90 residues pruned to eliminate duplicates Z: 56 51.775 2.258 0.964 0.610 0.927 0.618 CB 1.529 56 residues pruned to eliminate duplicates Z: 120 77.447 2.281 0.962 0.605 0.924 0.697 CB 1.553 120 residues pruned to eliminate duplicates Z: 6 5.699 1.521 0.629 0.488 1.000 0.800 CA 1.041 6 residues pruned to eliminate duplicates Z: 59 50.735 2.246 0.987 0.604 0.914 0.603 CB 1.480 59 residues pruned to eliminate duplicates Z: 6 5.335 1.931 0.224 0.425 1.000 0.200 CA 1.091 6 residues pruned to eliminate duplicates Z: 73 64.837 2.297 1.000 0.626 0.972 0.653 CB 1.520 73 residues pruned to eliminate duplicates Z: 63 52.513 2.262 0.927 0.615 0.903 0.613 CB 1.519 63 residues pruned to eliminate duplicates Z: 121 78.098 2.276 0.981 0.618 0.917 0.650 CB 1.543 120 residues pruned to eliminate duplicates Z: 6 3.748 1.659 0.603 0.442 1.000 1.000 CA 0.669 6 residues pruned to eliminate duplicates Z: 78 54.791 2.235 0.878 0.599 0.922 0.675 CB 1.467 78 residues pruned to eliminate duplicates Z: 68 48.661 2.217 0.861 0.564 0.910 0.687 CB 1.487 68 residues pruned to eliminate duplicates Z: 69 56.409 2.265 0.881 0.621 0.941 0.662 CB 1.522 69 residues pruned to eliminate duplicates Z: 76 61.977 2.236 0.999 0.595 0.960 0.627 CB 1.524 76 residues pruned to eliminate duplicates Z: 44 34.531 2.239 0.955 0.533 0.860 0.581 CB 1.353 44 residues pruned to eliminate duplicates Z: 66 58.978 2.300 0.991 0.593 0.938 0.646 CB 1.557 66 residues pruned to eliminate duplicates Z: 113 75.216 2.265 1.035 0.594 0.929 0.661 CB 1.518 113 residues pruned to eliminate duplicates Z: 39 30.845 2.108 0.895 0.476 0.842 0.579 CB 1.525 39 residues pruned to eliminate duplicates Z: 60 49.096 2.239 0.878 0.560 0.881 0.678 CB 1.627 60 residues pruned to eliminate duplicates Z: 67 48.619 2.232 0.826 0.540 0.894 0.576 CB 1.579 67 residues pruned to eliminate duplicates Z: 17 30.955 2.281 1.104 0.631 0.875 0.688 CB 1.630 17 residues pruned to eliminate duplicates Z: 63 44.190 2.221 0.715 0.534 0.919 0.645 CB 1.550 63 residues pruned to eliminate duplicates Z: 44 42.836 2.192 0.954 0.569 0.930 0.628 CB 1.535 44 residues pruned to eliminate duplicates Z: 44 29.776 2.125 0.614 0.514 0.884 0.605 CB 1.477 44 residues pruned to eliminate duplicates Z: 70 49.342 2.249 0.851 0.517 0.913 0.652 CB 1.536 70 residues pruned to eliminate duplicates Z: 59 46.350 2.226 0.806 0.566 0.931 0.707 CB 1.526 59 residues pruned to eliminate duplicates Z: 44 43.572 2.232 0.961 0.540 0.953 0.581 CB 1.530 44 residues pruned to eliminate duplicates Z: 120 71.310 2.227 0.870 0.593 0.950 0.605 CB 1.512 120 residues pruned to eliminate duplicates Z: 45 41.253 2.222 0.907 0.517 0.909 0.705 CB 1.587 45 residues pruned to eliminate duplicates Z: 41 46.506 2.263 0.918 0.608 0.975 0.775 CB 1.568 41 residues pruned to eliminate duplicates Z: 44 43.344 2.247 0.862 0.573 0.907 0.674 CB 1.623 44 residues pruned to eliminate duplicates Z: 44 36.943 2.182 0.935 0.487 0.860 0.674 CB 1.571 44 residues pruned to eliminate duplicates Z: 48 38.056 2.186 0.844 0.543 0.915 0.617 CB 1.444 48 residues pruned to eliminate duplicates Z: 37 44.012 2.247 1.098 0.602 0.917 0.667 CB 1.541 37 residues pruned to eliminate duplicates Z: 37 33.348 2.191 0.782 0.555 0.917 0.611 CB 1.471 37 residues pruned to eliminate duplicates Z: 39 43.206 2.204 0.937 0.603 0.947 0.684 CB 1.572 39 residues pruned to eliminate duplicates Z: 37 39.910 2.209 1.037 0.574 0.917 0.667 CB 1.501 37 residues pruned to eliminate duplicates Z: 36 41.345 2.234 0.969 0.592 0.943 0.686 CB 1.543 36 residues pruned to eliminate duplicates Z: 109 63.540 2.177 0.920 0.567 0.935 0.620 CB 1.465 109 residues pruned to eliminate duplicates Z: 37 43.181 2.220 1.034 0.581 0.944 0.833 CB 1.561 37 residues pruned to eliminate duplicates Z: 40 37.413 2.171 0.922 0.528 0.897 0.667 CB 1.556 40 residues pruned to eliminate duplicates Z: 37 38.462 2.205 0.937 0.565 0.917 0.750 CB 1.538 37 residues pruned to eliminate duplicates Z: 44 42.247 2.171 0.997 0.571 0.907 0.651 CB 1.529 44 residues pruned to eliminate duplicates Z: 39 39.894 2.143 1.013 0.569 0.947 0.763 CB 1.481 39 residues pruned to eliminate duplicates Z: 32 33.486 2.175 0.963 0.536 0.935 0.581 CB 1.454 32 residues pruned to eliminate duplicates Z: 37 41.978 2.202 0.984 0.583 0.972 0.778 CB 1.521 37 residues pruned to eliminate duplicates Z: 28 41.673 2.264 1.116 0.632 0.926 0.667 CB 1.596 28 residues pruned to eliminate duplicates Z: 40 39.207 2.155 0.993 0.539 0.897 0.590 CB 1.568 40 residues pruned to eliminate duplicates Z: 30 38.778 2.206 1.124 0.605 0.897 0.655 CB 1.551 30 residues pruned to eliminate duplicates Z: 39 40.346 2.155 1.074 0.552 0.895 0.711 CB 1.556 39 residues pruned to eliminate duplicates Z: 119 75.872 2.249 0.954 0.588 0.949 0.610 CB 1.539 119 residues pruned to eliminate duplicates Z: 118 73.624 2.267 0.906 0.584 0.949 0.658 CB 1.533 118 residues pruned to eliminate duplicates Z: 19 46.856 2.362 1.265 0.849 1.000 0.667 CB 1.530 19 residues pruned to eliminate duplicates Z: 36 44.628 2.217 0.987 0.614 0.971 0.743 CB 1.582 36 residues pruned to eliminate duplicates Z: 37 43.622 2.213 1.031 0.613 0.944 0.722 CB 1.539 37 residues pruned to eliminate duplicates Z: 41 45.450 2.276 1.083 0.590 0.925 0.725 CB 1.504 41 residues pruned to eliminate duplicates Z: 36 49.913 2.255 1.182 0.614 0.971 0.800 CB 1.585 36 residues pruned to eliminate duplicates Z: 38 43.560 2.177 1.054 0.594 0.946 0.757 CB 1.547 38 residues pruned to eliminate duplicates Z: 36 47.009 2.257 1.087 0.585 1.000 0.857 CB 1.554 36 residues pruned to eliminate duplicates Z: 43 46.552 2.224 1.011 0.581 0.976 0.619 CB 1.521 43 residues pruned to eliminate duplicates Z: 53 38.911 2.063 0.863 0.575 0.962 0.692 CB 1.359 53 residues pruned to eliminate duplicates Z: 54 46.555 2.135 0.980 0.589 0.943 0.623 CB 1.472 54 residues pruned to eliminate duplicates Z: 51 39.680 2.161 0.897 0.551 0.920 0.660 CB 1.415 99 residues pruned to eliminate duplicates Z: 54 42.426 2.126 0.844 0.556 0.981 0.679 CB 1.434 54 residues pruned to eliminate duplicates Z: 23 14.443 1.904 0.803 0.310 0.955 0.364 CB 1.160 Z: 8 4.200 1.358 0.031 0.536 1.000 0.857 CA 1.095 8 residues pruned to eliminate duplicates Z: 8 4.865 1.340 0.550 0.500 0.857 0.429 CA 1.033 6 residues pruned to eliminate duplicates Z: 6 6.483 1.498 0.894 0.421 1.000 0.800 CA 1.110 Z: 6 5.232 1.870 0.783 0.215 0.800 0.600 CA 1.227 5 residues pruned to eliminate duplicates Z: 17 30.879 2.210 0.911 0.754 0.938 0.812 CB 1.555 5 residues pruned to eliminate duplicates Z: 12 17.894 2.214 0.710 0.681 0.818 0.818 CB 1.475 12 residues pruned to eliminate duplicates Z: 41 38.657 2.124 0.960 0.589 0.950 0.625 CB 1.419 46 residues pruned to eliminate duplicates Z: 16 41.279 2.221 1.208 0.838 0.933 0.667 CB 1.741 15 residues pruned to eliminate duplicates Z: 17 37.025 2.133 1.040 0.792 1.000 0.625 CA 1.646 17 residues pruned to eliminate duplicates Z: 39 30.280 2.113 0.970 0.490 0.921 0.579 CB 1.294 39 residues pruned to eliminate duplicates Z: 62 62.563 2.242 1.027 0.646 0.951 0.689 CB 1.618 22 residues pruned to eliminate duplicates Z: 17 34.123 2.170 0.929 0.814 0.875 0.688 CB 1.772 17 residues pruned to eliminate duplicates Z: 83 60.764 2.177 0.962 0.561 0.976 0.720 CB 1.518 80 residues pruned to eliminate duplicates Z: 7 21.435 2.077 0.772 0.894 1.000 0.500 CB 1.705 7 residues pruned to eliminate duplicates Z: 63 59.318 2.225 0.985 0.636 0.935 0.710 CB 1.605 63 residues pruned to eliminate duplicates Z: 29 40.585 2.258 0.872 0.705 0.964 0.714 CB 1.562 29 residues pruned to eliminate duplicates Z: 80 62.588 2.207 1.049 0.575 0.949 0.709 CB 1.526 82 residues pruned to eliminate duplicates Z: 6 15.447 1.791 1.063 0.848 1.000 0.600 N 1.387 6 residues pruned to eliminate duplicates Z: 69 60.312 2.223 0.920 0.654 0.941 0.676 CB 1.578 69 residues pruned to eliminate duplicates Z: 74 62.425 2.184 0.977 0.620 0.986 0.671 CB 1.532 74 residues pruned to eliminate duplicates Z: 80 63.051 2.205 1.042 0.568 0.962 0.671 CB 1.534 80 residues pruned to eliminate duplicates Z: 87 52.109 2.122 0.940 0.540 0.919 0.593 CB 1.428 88 residues pruned to eliminate duplicates Z: 6 3.537 1.622 0.659 0.261 0.600 0.400 N 1.287 6 residues pruned to eliminate duplicates Z: 47 47.775 2.180 0.982 0.607 0.935 0.761 CB 1.575 47 residues pruned to eliminate duplicates Z: 41 43.528 2.183 1.041 0.595 0.925 0.675 CB 1.526 41 residues pruned to eliminate duplicates Z: 47 37.916 2.116 0.969 0.567 0.848 0.652 CB 1.482 47 residues pruned to eliminate duplicates Z: 36 47.770 2.211 1.076 0.612 0.943 0.743 CB 1.677 36 residues pruned to eliminate duplicates Z: 38 40.994 2.153 0.988 0.577 0.919 0.703 CB 1.591 38 residues pruned to eliminate duplicates Z: 36 47.996 2.227 1.110 0.597 0.943 0.714 CB 1.670 36 residues pruned to eliminate duplicates Z: 41 38.354 2.103 1.029 0.543 0.925 0.600 CB 1.473 41 residues pruned to eliminate duplicates Z: 92 58.264 2.188 0.850 0.593 0.923 0.659 CB 1.496 157 residues pruned to eliminate duplicates Z: 8 7.404 1.840 0.595 0.501 0.857 0.714 CA 1.111 8 residues pruned to eliminate duplicates Z: 38 43.205 2.174 1.106 0.568 0.946 0.622 CB 1.535 38 residues pruned to eliminate duplicates Z: 73 61.100 2.168 0.996 0.603 0.958 0.625 CB 1.575 73 residues pruned to eliminate duplicates Z: 35 45.901 2.219 1.062 0.600 0.941 0.765 CB 1.662 35 residues pruned to eliminate duplicates Z: 36 45.607 2.183 0.994 0.608 0.971 0.771 CA 1.645 36 residues pruned to eliminate duplicates Z: 35 49.076 2.222 1.129 0.611 0.971 0.765 CB 1.650 35 residues pruned to eliminate duplicates Z: 38 44.377 2.192 1.000 0.591 0.946 0.730 CB 1.612 38 residues pruned to eliminate duplicates Z: 36 43.534 2.190 0.930 0.611 0.971 0.714 CB 1.614 36 residues pruned to eliminate duplicates Z: 42 40.583 2.126 0.920 0.540 0.951 0.683 CA 1.570 42 residues pruned to eliminate duplicates Z: 39 45.867 2.177 1.048 0.578 0.947 0.684 CB 1.633 39 residues pruned to eliminate duplicates Z: 36 49.321 2.214 1.076 0.601 0.971 0.829 CA 1.696 36 residues pruned to eliminate duplicates Z: 36 50.595 2.211 1.245 0.617 0.971 0.657 CB 1.588 36 residues pruned to eliminate duplicates Z: 37 43.224 2.177 1.003 0.591 0.944 0.639 CB 1.603 37 residues pruned to eliminate duplicates Z: 36 46.826 2.221 1.118 0.597 0.943 0.629 CB 1.627 36 residues pruned to eliminate duplicates Z: 37 48.350 2.182 1.204 0.588 0.972 0.639 CB 1.584 37 residues pruned to eliminate duplicates Z: 36 48.269 2.184 1.207 0.606 0.971 0.657 CB 1.575 36 residues pruned to eliminate duplicates Z: 36 47.414 2.185 1.159 0.576 0.943 0.629 CB 1.674 36 residues pruned to eliminate duplicates Z: 40 46.335 2.132 1.135 0.555 0.923 0.718 CB 1.674 40 residues pruned to eliminate duplicates Z: 37 45.715 2.176 1.048 0.604 0.972 0.722 CA 1.593 37 residues pruned to eliminate duplicates Z: 139 85.383 2.209 1.056 0.629 0.949 0.652 CB 1.493 78 residues pruned to eliminate duplicates Z: 19 49.480 2.360 1.205 0.870 0.944 0.889 CA 1.732 19 residues pruned to eliminate duplicates Z: 9 4.592 1.418 0.164 0.656 0.875 0.625 CB 0.973 8 residues pruned to eliminate duplicates Z: 8 7.095 1.481 0.536 0.859 1.000 0.714 CB 0.867 8 residues pruned to eliminate duplicates Z: 8 6.149 1.451 0.323 0.816 1.000 0.429 CB 0.921 8 residues pruned to eliminate duplicates Z: 8 6.096 1.473 0.301 0.867 1.000 0.714 CB 0.880 8 residues pruned to eliminate duplicates Z: 6 4.276 1.567 0.163 0.823 1.000 0.600 CB 0.793 6 residues pruned to eliminate duplicates Z: 29 24.136 1.893 0.765 0.708 0.929 0.786 CB 1.217 Z: 20 26.623 1.960 0.714 0.839 1.000 0.684 CB 1.358 20 residues pruned to eliminate duplicates Z: 18 34.415 1.967 0.888 0.957 1.000 0.882 CA 1.543 28 residues pruned to eliminate duplicates Z: 17 33.243 2.039 0.889 0.939 1.000 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 46 26.401 1.852 0.709 0.564 0.956 0.533 CB 1.224 19 residues pruned to eliminate duplicates Z: 18 31.747 1.961 0.908 0.939 1.000 0.882 CB 1.430 18 residues pruned to eliminate duplicates Z: 34 27.717 1.929 0.657 0.695 0.970 0.758 CB 1.302 34 residues pruned to eliminate duplicates Z: 42 27.153 1.875 0.779 0.606 0.927 0.634 CB 1.241 42 residues pruned to eliminate duplicates Z: 50 29.603 1.943 0.620 0.576 0.959 0.653 CB 1.302 96 residues pruned to eliminate duplicates Z: 21 30.515 1.970 0.857 0.856 0.950 0.650 CB 1.448 Z: 19 34.111 1.933 0.881 0.941 1.000 0.722 CA 1.534 21 residues pruned to eliminate duplicates Z: 17 38.289 2.055 1.013 0.951 1.000 0.875 CB 1.595 19 residues pruned to eliminate duplicates Z: 19 31.664 1.962 1.015 0.907 0.944 0.778 CB 1.421 19 residues pruned to eliminate duplicates Z: 53 31.052 1.943 0.745 0.555 0.942 0.635 CB 1.277 70 residues pruned to eliminate duplicates Z: 19 36.040 1.990 1.017 0.904 1.000 0.611 CB 1.507 Z: 19 32.218 1.965 0.955 0.853 0.944 0.556 CB 1.547 20 residues pruned to eliminate duplicates Z: 19 31.429 1.927 1.020 0.841 0.944 0.722 CB 1.502 19 residues pruned to eliminate duplicates Z: 23 29.749 1.841 0.980 0.789 0.909 0.591 CA 1.485 23 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 16 B: 123 C: 45 D: 8 E: 18 CC for partial structure against native data = 37.40 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.452, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.750 for dens.mod. cycle 2 = 0.300, Contrast = 0.624, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.652, Connect. = 0.786 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1463 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 25.401 2.099 0.623 0.884 0.875 0.625 CB 1.540 B: 20 55.373 2.297 1.278 0.883 1.000 0.737 CB 1.755 C: 19 53.208 2.361 1.314 0.876 0.944 0.722 CA 1.766 19 residues pruned to eliminate duplicates D: 20 39.920 2.243 0.968 0.855 1.000 0.842 CB 1.531 E: 20 40.486 2.285 0.915 0.840 0.947 0.789 CA 1.672 20 residues pruned to eliminate duplicates F: 19 50.163 2.377 1.182 0.875 0.944 0.778 CB 1.755 19 residues pruned to eliminate duplicates G: 16 32.955 2.181 0.846 0.829 0.933 0.600 CB 1.704 17 residues pruned to eliminate duplicates H: 19 49.351 2.357 1.058 0.864 1.000 0.778 CB 1.758 19 residues pruned to eliminate duplicates I: 19 38.290 2.309 1.072 0.838 0.944 0.611 CB 1.492 20 residues pruned to eliminate duplicates J: 20 45.666 2.262 1.068 0.883 1.000 0.684 CA 1.619 20 residues pruned to eliminate duplicates K: 19 50.043 2.342 1.208 0.903 0.944 0.722 CB 1.721 19 residues pruned to eliminate duplicates L: 19 50.405 2.348 1.095 0.891 1.000 0.778 CB 1.736 19 residues pruned to eliminate duplicates M: 10 18.745 2.050 0.580 0.871 1.000 0.778 CB 1.407 N: 17 31.809 2.171 0.746 0.826 0.938 0.688 CA 1.687 O: 15 29.560 2.273 0.638 0.849 0.929 0.857 CB 1.695 15 residues pruned to eliminate duplicates P: 19 45.366 2.343 1.000 0.842 1.000 0.889 CA 1.700 19 residues pruned to eliminate duplicates Q: 20 38.964 2.239 1.016 0.868 0.947 0.842 CB 1.527 20 residues pruned to eliminate duplicates R: 20 34.016 2.202 0.884 0.858 0.947 0.737 CB 1.462 19 residues pruned to eliminate duplicates S: 18 56.223 2.406 1.317 0.893 1.000 0.824 CB 1.755 18 residues pruned to eliminate duplicates T: 81 62.981 2.196 0.999 0.596 0.925 0.688 CB 1.582 41 residues pruned to eliminate duplicates U: 7 21.319 2.236 0.671 0.843 1.000 0.833 CA 1.735 7 residues pruned to eliminate duplicates V: 18 46.581 2.226 1.283 0.927 0.941 0.824 CB 1.656 W: 17 30.828 2.144 0.838 0.812 1.000 0.750 CB 1.491 17 residues pruned to eliminate duplicates X: 18 26.894 2.067 0.700 0.789 0.941 0.765 CB 1.531 16 residues pruned to eliminate duplicates Y: 120 69.861 2.236 0.896 0.597 0.924 0.655 CB 1.490 67 residues pruned to eliminate duplicates Z: 36 43.577 2.252 0.994 0.563 0.914 0.629 CA 1.687 36 residues pruned to eliminate duplicates Z: 19 46.401 2.175 1.447 0.911 0.889 0.667 CB 1.638 29 residues pruned to eliminate duplicates Z: 17 28.756 2.088 0.880 0.880 0.875 0.500 CB 1.517 17 residues pruned to eliminate duplicates Z: 19 49.226 2.323 1.177 0.843 1.000 0.556 CB 1.708 19 residues pruned to eliminate duplicates Z: 62 62.582 2.235 1.000 0.648 0.934 0.623 CB 1.672 58 residues pruned to eliminate duplicates Z: 8 17.447 1.820 1.005 0.825 1.000 1.000 CB 1.364 8 residues pruned to eliminate duplicates Z: 19 37.931 2.300 0.991 0.815 1.000 0.778 CB 1.485 19 residues pruned to eliminate duplicates Z: 18 33.518 1.966 0.853 0.915 1.000 0.824 CA 1.577 Z: 19 30.011 1.901 0.839 0.945 0.944 0.722 CB 1.482 19 residues pruned to eliminate duplicates Z: 41 38.050 2.154 0.818 0.600 0.950 0.700 CB 1.470 45 residues pruned to eliminate duplicates Z: 63 63.857 2.221 0.966 0.672 0.984 0.629 CB 1.611 63 residues pruned to eliminate duplicates Z: 19 23.085 1.998 0.511 0.748 0.944 0.667 CA 1.529 19 residues pruned to eliminate duplicates Z: 16 32.067 2.147 0.737 0.832 1.000 0.867 CA 1.667 16 residues pruned to eliminate duplicates Z: 61 56.330 2.238 0.906 0.632 0.933 0.650 CB 1.614 61 residues pruned to eliminate duplicates Z: 39 30.575 2.156 0.653 0.513 0.895 0.658 CB 1.536 39 residues pruned to eliminate duplicates Z: 17 31.733 2.004 0.784 0.940 1.000 0.875 CB 1.540 17 residues pruned to eliminate duplicates Z: 36 44.001 2.233 0.991 0.593 0.943 0.571 CB 1.623 33 residues pruned to eliminate duplicates Z: 15 30.090 2.313 0.674 0.866 0.929 0.786 CB 1.637 15 residues pruned to eliminate duplicates Z: 65 50.835 2.173 0.816 0.612 0.891 0.625 CB 1.626 65 residues pruned to eliminate duplicates Z: 36 45.275 2.214 0.968 0.601 0.943 0.771 CA 1.691 35 residues pruned to eliminate duplicates Z: 18 38.781 2.154 1.169 0.890 0.941 0.824 CB 1.539 18 residues pruned to eliminate duplicates Z: 15 36.324 2.147 0.945 0.855 1.000 0.786 CA 1.715 15 residues pruned to eliminate duplicates Z: 18 41.515 2.338 1.163 0.886 1.000 0.471 CB 1.436 18 residues pruned to eliminate duplicates Z: 17 27.552 2.141 0.730 0.783 0.938 0.625 CB 1.546 17 residues pruned to eliminate duplicates Z: 18 45.558 2.216 1.288 0.933 0.941 0.882 CB 1.616 19 residues pruned to eliminate duplicates Z: 20 31.014 2.218 0.516 0.846 1.000 0.842 CA 1.572 20 residues pruned to eliminate duplicates Z: 17 20.556 2.006 0.584 0.820 0.812 0.562 CB 1.508 17 residues pruned to eliminate duplicates Z: 19 45.334 2.156 1.307 0.894 0.944 0.722 CA 1.632 19 residues pruned to eliminate duplicates Z: 9 19.656 2.184 0.577 0.906 1.000 0.750 CA 1.435 Z: 35 39.522 2.244 0.951 0.645 0.941 0.706 CB 1.437 35 residues pruned to eliminate duplicates Z: 16 32.759 2.165 0.843 0.845 1.000 0.867 CB 1.577 16 residues pruned to eliminate duplicates Z: 41 47.634 2.205 0.975 0.587 0.950 0.775 CA 1.674 41 residues pruned to eliminate duplicates Z: 19 30.363 1.923 0.848 0.909 0.944 0.778 CA 1.514 19 residues pruned to eliminate duplicates Z: 18 30.971 2.217 0.866 0.905 0.941 0.765 CB 1.373 18 residues pruned to eliminate duplicates Z: 59 50.213 2.236 0.916 0.614 0.948 0.586 CB 1.457 57 residues pruned to eliminate duplicates Z: 17 44.964 2.291 1.040 0.945 1.000 0.938 CB 1.664 17 residues pruned to eliminate duplicates Z: 32 22.998 2.062 0.821 0.411 0.871 0.613 CB 1.386 32 residues pruned to eliminate duplicates Z: 17 37.263 2.026 0.977 0.943 1.000 0.812 CB 1.611 18 residues pruned to eliminate duplicates Z: 17 28.575 1.966 0.840 0.861 0.938 0.875 CA 1.548 17 residues pruned to eliminate duplicates Z: 16 30.012 2.014 0.704 0.952 1.000 0.933 CB 1.556 16 residues pruned to eliminate duplicates Z: 17 30.302 2.004 0.847 0.834 1.000 0.688 CA 1.534 17 residues pruned to eliminate duplicates Z: 17 32.066 2.003 0.826 0.895 1.000 0.812 CB 1.571 17 residues pruned to eliminate duplicates Z: 20 33.704 2.180 0.846 0.795 1.000 0.632 CB 1.483 20 residues pruned to eliminate duplicates Z: 62 59.822 2.231 0.969 0.635 0.934 0.656 CB 1.644 62 residues pruned to eliminate duplicates Z: 20 44.144 2.250 1.041 0.851 1.000 0.526 CA 1.632 20 residues pruned to eliminate duplicates Z: 17 30.212 2.147 0.666 0.818 1.000 0.625 CA 1.602 17 residues pruned to eliminate duplicates Z: 18 42.889 2.281 1.058 0.945 0.941 0.882 CB 1.630 18 residues pruned to eliminate duplicates Z: 44 40.646 2.130 0.885 0.573 0.930 0.698 CB 1.547 44 residues pruned to eliminate duplicates Z: 114 70.971 2.230 0.921 0.590 0.938 0.655 CB 1.524 114 residues pruned to eliminate duplicates Z: 17 34.518 2.016 0.872 0.930 1.000 1.000 CA 1.599 17 residues pruned to eliminate duplicates Z: 19 62.433 2.327 1.595 0.892 1.000 0.722 CA 1.750 25 residues pruned to eliminate duplicates Z: 19 43.578 2.319 1.105 0.864 1.000 0.778 CB 1.542 19 residues pruned to eliminate duplicates Z: 6 22.072 2.214 0.883 0.880 1.000 1.000 CA 1.715 6 residues pruned to eliminate duplicates Z: 20 41.577 2.149 1.067 0.906 1.000 0.895 CB 1.527 20 residues pruned to eliminate duplicates Z: 43 50.464 2.172 1.051 0.605 0.976 0.714 CB 1.620 43 residues pruned to eliminate duplicates Z: 29 37.537 2.214 1.100 0.645 0.857 0.714 CB 1.555 29 residues pruned to eliminate duplicates Z: 18 28.147 2.047 0.668 0.780 1.000 0.647 CB 1.562 18 residues pruned to eliminate duplicates Z: 9 23.166 2.205 0.702 0.920 1.000 0.750 CA 1.538 9 residues pruned to eliminate duplicates Z: 49 36.469 2.173 0.802 0.509 0.896 0.646 CB 1.487 37 residues pruned to eliminate duplicates Z: 17 58.675 2.397 1.425 0.940 0.938 0.875 CA 1.870 17 residues pruned to eliminate duplicates Z: 16 27.481 2.179 0.627 0.814 1.000 0.800 CB 1.523 16 residues pruned to eliminate duplicates Z: 16 33.651 2.100 0.808 0.802 1.000 0.667 CA 1.758 16 residues pruned to eliminate duplicates Z: 38 32.958 2.047 0.818 0.558 0.946 0.622 CB 1.455 38 residues pruned to eliminate duplicates Z: 17 34.850 2.004 0.874 0.951 1.000 0.938 CB 1.599 17 residues pruned to eliminate duplicates Z: 6 5.335 1.522 0.498 0.803 0.800 0.400 CA 1.004 6 residues pruned to eliminate duplicates Z: 6 6.723 1.529 0.261 0.839 1.000 0.800 CA 1.164 6 residues pruned to eliminate duplicates Z: 7 4.950 1.405 0.956 0.615 0.667 0.667 N 0.988 7 residues pruned to eliminate duplicates Z: 19 39.712 2.186 0.881 0.922 1.000 0.944 CA 1.601 19 residues pruned to eliminate duplicates Z: 7 15.584 2.010 0.641 0.816 1.000 0.667 CB 1.465 Z: 30 33.989 2.177 0.866 0.669 0.897 0.655 CB 1.483 30 residues pruned to eliminate duplicates Z: 14 12.200 2.210 0.679 0.300 0.769 0.615 CB 1.482 14 residues pruned to eliminate duplicates Z: 45 37.566 2.098 0.856 0.508 0.977 0.659 CB 1.476 45 residues pruned to eliminate duplicates Z: 24 14.142 1.931 0.580 0.287 0.913 0.652 CB 1.345 24 residues pruned to eliminate duplicates Z: 55 50.946 2.257 0.993 0.627 0.926 0.685 CB 1.477 55 residues pruned to eliminate duplicates Z: 12 14.248 2.180 0.548 0.393 1.000 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 41 43.295 2.213 0.964 0.574 0.875 0.600 CB 1.677 41 residues pruned to eliminate duplicates Z: 68 54.489 2.260 0.907 0.596 0.910 0.597 CB 1.548 68 residues pruned to eliminate duplicates Z: 10 18.472 2.128 0.688 0.838 0.889 0.889 CB 1.442 10 residues pruned to eliminate duplicates Z: 19 38.859 2.307 1.009 0.847 1.000 0.722 CB 1.468 19 residues pruned to eliminate duplicates Z: 8 19.791 2.169 0.753 0.913 1.000 0.857 CB 1.392 15 residues pruned to eliminate duplicates Z: 7 10.830 1.665 0.812 0.837 1.000 1.000 CA 1.096 7 residues pruned to eliminate duplicates Z: 120 79.608 2.272 0.968 0.633 0.933 0.605 CB 1.545 131 residues pruned to eliminate duplicates Z: 36 35.974 2.155 0.842 0.567 0.886 0.743 CB 1.620 36 residues pruned to eliminate duplicates Z: 15 22.814 2.223 0.537 0.864 0.857 0.714 CB 1.527 15 residues pruned to eliminate duplicates Z: 45 44.418 2.112 1.063 0.624 0.932 0.500 CB 1.468 45 residues pruned to eliminate duplicates Z: 7 14.861 2.175 0.554 0.675 1.000 1.000 CA 1.527 7 residues pruned to eliminate duplicates Z: 9 16.794 2.180 0.592 0.889 0.875 0.750 CA 1.408 9 residues pruned to eliminate duplicates Z: 88 66.773 2.221 1.001 0.589 0.931 0.632 CB 1.588 163 residues pruned to eliminate duplicates Z: 66 48.113 2.125 0.955 0.566 0.892 0.631 CB 1.511 Z: 77 55.261 2.211 0.928 0.576 0.921 0.592 CB 1.500 77 residues pruned to eliminate duplicates Z: 18 46.627 2.207 1.428 0.915 0.941 0.824 CB 1.584 18 residues pruned to eliminate duplicates Z: 62 47.608 2.185 0.939 0.553 0.902 0.623 CB 1.515 62 residues pruned to eliminate duplicates Z: 14 16.171 1.847 1.032 0.547 0.846 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 37 41.543 2.185 1.016 0.594 0.917 0.722 CB 1.568 37 residues pruned to eliminate duplicates Z: 7 11.158 1.565 0.674 0.822 1.000 0.667 CA 1.314 7 residues pruned to eliminate duplicates Z: 60 49.829 2.206 0.925 0.621 0.932 0.525 CB 1.462 60 residues pruned to eliminate duplicates Z: 17 34.343 2.012 0.821 0.942 1.000 0.938 CB 1.625 17 residues pruned to eliminate duplicates Z: 17 29.693 2.054 0.676 0.817 1.000 0.688 CA 1.637 27 residues pruned to eliminate duplicates Z: 11 10.719 1.722 0.336 0.544 1.000 0.600 N 1.410 11 residues pruned to eliminate duplicates Z: 19 39.015 2.315 1.134 0.850 0.944 0.556 CB 1.459 19 residues pruned to eliminate duplicates Z: 21 37.879 2.128 1.125 0.847 0.950 0.500 CB 1.464 21 residues pruned to eliminate duplicates Z: 17 19.109 2.015 0.887 0.411 0.938 0.625 CB 1.471 Z: 18 33.851 1.995 0.900 0.885 1.000 0.824 CB 1.563 18 residues pruned to eliminate duplicates Z: 35 45.809 2.253 0.902 0.608 0.971 0.676 CA 1.705 35 residues pruned to eliminate duplicates Z: 17 31.006 1.985 0.739 0.920 1.000 0.875 CA 1.581 17 residues pruned to eliminate duplicates Z: 9 25.161 2.162 1.007 0.891 1.000 0.750 CA 1.474 9 residues pruned to eliminate duplicates Z: 45 45.690 2.210 0.992 0.593 1.000 0.727 CB 1.432 45 residues pruned to eliminate duplicates Z: 43 39.920 2.109 1.033 0.527 0.881 0.643 CB 1.587 43 residues pruned to eliminate duplicates Z: 45 37.236 2.172 0.822 0.517 0.909 0.545 CB 1.534 45 residues pruned to eliminate duplicates Z: 20 42.035 2.244 1.070 0.846 1.000 0.737 CB 1.543 20 residues pruned to eliminate duplicates Z: 17 45.247 2.335 1.367 0.925 0.938 0.688 CB 1.532 17 residues pruned to eliminate duplicates Z: 14 13.559 1.900 0.761 0.454 0.846 0.462 CB 1.392 14 residues pruned to eliminate duplicates Z: 16 21.438 2.144 0.550 0.847 0.867 0.600 CB 1.428 16 residues pruned to eliminate duplicates Z: 44 40.726 2.159 0.866 0.666 0.907 0.721 CB 1.458 38 residues pruned to eliminate duplicates Z: 18 48.276 2.300 1.095 0.957 1.000 0.941 CB 1.668 18 residues pruned to eliminate duplicates Z: 6 7.336 1.547 0.800 0.498 1.000 0.600 CB 1.181 Z: 22 42.057 2.205 1.223 0.871 0.857 0.667 CB 1.594 22 residues pruned to eliminate duplicates Z: 19 40.897 2.282 1.023 0.913 1.000 0.889 CB 1.478 19 residues pruned to eliminate duplicates Z: 8 18.776 2.228 0.956 0.865 0.857 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 17 38.752 2.014 1.021 0.950 1.000 0.812 CB 1.642 17 residues pruned to eliminate duplicates Z: 18 31.405 1.981 0.810 0.891 0.941 0.882 CB 1.622 18 residues pruned to eliminate duplicates Z: 10 12.211 1.860 0.746 0.428 0.889 0.778 CB 1.519 Z: 20 20.604 1.993 0.897 0.420 0.947 0.579 CB 1.434 16 residues pruned to eliminate duplicates Z: 118 68.205 2.227 0.828 0.588 0.932 0.650 CB 1.528 16 residues pruned to eliminate duplicates Z: 10 17.354 2.196 0.778 0.647 0.889 0.667 CB 1.453 10 residues pruned to eliminate duplicates Z: 46 33.089 2.137 0.792 0.518 0.867 0.644 CB 1.460 46 residues pruned to eliminate duplicates Z: 19 50.541 2.259 1.293 0.903 1.000 0.833 CB 1.639 19 residues pruned to eliminate duplicates Z: 19 33.522 2.259 0.924 0.821 0.944 0.611 CB 1.457 19 residues pruned to eliminate duplicates Z: 16 23.589 2.159 0.553 0.856 0.933 0.600 CB 1.435 16 residues pruned to eliminate duplicates Z: 18 39.595 2.279 1.136 0.890 1.000 0.706 CB 1.419 18 residues pruned to eliminate duplicates Z: 43 45.160 2.204 0.958 0.615 0.952 0.524 CB 1.521 43 residues pruned to eliminate duplicates Z: 17 25.545 1.988 0.393 0.945 1.000 1.000 CA 1.596 17 residues pruned to eliminate duplicates Z: 8 20.105 2.191 0.815 0.856 1.000 1.000 CA 1.410 8 residues pruned to eliminate duplicates Z: 6 8.714 1.699 0.668 0.765 1.000 0.600 CA 1.087 6 residues pruned to eliminate duplicates Z: 19 41.541 2.189 1.001 0.922 1.000 0.778 CB 1.572 19 residues pruned to eliminate duplicates Z: 61 54.732 2.202 0.925 0.608 0.933 0.633 CB 1.612 68 residues pruned to eliminate duplicates Z: 9 19.810 2.120 0.687 0.890 1.000 0.500 CA 1.409 9 residues pruned to eliminate duplicates Z: 108 66.551 2.107 0.960 0.609 0.944 0.664 CB 1.488 99 residues pruned to eliminate duplicates Z: 18 29.161 1.901 0.688 0.930 1.000 0.941 CB 1.541 18 residues pruned to eliminate duplicates Z: 12 19.676 1.945 0.707 0.825 0.909 0.818 CB 1.483 12 residues pruned to eliminate duplicates Z: 17 33.105 2.012 0.775 0.932 1.000 0.812 CB 1.619 17 residues pruned to eliminate duplicates Z: 8 5.941 1.810 0.706 0.331 0.714 0.571 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 5.403 1.634 0.261 0.713 1.000 0.400 CA 0.967 6 residues pruned to eliminate duplicates Z: 36 30.990 2.131 0.727 0.562 0.886 0.771 CB 1.514 36 residues pruned to eliminate duplicates Z: 8 4.577 1.476 0.319 0.480 1.000 0.429 C 0.907 8 residues pruned to eliminate duplicates Z: 15 31.267 2.264 0.781 0.809 0.929 0.643 CB 1.705 15 residues pruned to eliminate duplicates Z: 20 43.456 2.219 1.132 0.877 0.947 0.632 CB 1.616 20 residues pruned to eliminate duplicates Z: 17 32.094 2.117 0.671 0.827 0.938 0.688 CB 1.824 17 residues pruned to eliminate duplicates Z: 23 25.451 2.297 0.716 0.437 0.955 0.545 CB 1.539 23 residues pruned to eliminate duplicates Z: 18 42.916 2.267 1.352 0.872 0.941 0.824 CB 1.512 18 residues pruned to eliminate duplicates Z: 9 4.400 1.732 0.053 0.324 0.750 0.500 N 1.380 9 residues pruned to eliminate duplicates Z: 17 12.037 1.999 0.868 0.472 0.750 0.625 CB 1.105 17 residues pruned to eliminate duplicates Z: 121 74.641 2.261 0.940 0.590 0.942 0.633 CB 1.513 121 residues pruned to eliminate duplicates Z: 16 31.880 2.103 0.875 0.811 0.933 0.733 CA 1.706 16 residues pruned to eliminate duplicates Z: 17 26.702 1.968 0.569 0.942 1.000 0.812 CB 1.499 17 residues pruned to eliminate duplicates Z: 40 44.735 2.207 0.902 0.596 0.974 0.718 CB 1.598 40 residues pruned to eliminate duplicates Z: 11 9.799 1.805 0.412 0.730 0.800 0.500 CA 1.235 11 residues pruned to eliminate duplicates Z: 9 5.540 1.420 0.227 0.514 1.000 0.625 N 1.109 Z: 20 27.811 2.122 1.156 0.704 0.842 0.316 CB 1.375 20 residues pruned to eliminate duplicates Z: 37 47.259 2.215 1.041 0.566 0.972 0.694 CA 1.681 36 residues pruned to eliminate duplicates Z: 48 29.843 1.901 0.767 0.596 0.957 0.489 CB 1.235 48 residues pruned to eliminate duplicates Z: 39 38.836 2.163 0.939 0.577 0.947 0.632 CB 1.473 39 residues pruned to eliminate duplicates Z: 63 49.281 2.179 0.914 0.618 0.903 0.597 CB 1.487 63 residues pruned to eliminate duplicates Z: 8 4.918 1.456 0.012 0.833 1.000 0.429 CB 0.946 Z: 6 8.484 1.844 0.686 0.592 1.000 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 13 14.694 2.125 0.609 0.434 1.000 0.583 CB 1.328 13 residues pruned to eliminate duplicates Z: 63 57.796 2.281 0.906 0.660 0.919 0.677 CB 1.582 63 residues pruned to eliminate duplicates Z: 20 23.691 2.155 0.484 0.788 0.947 0.684 CB 1.392 20 residues pruned to eliminate duplicates Z: 10 13.735 1.964 0.554 0.768 0.889 0.889 CB 1.330 10 residues pruned to eliminate duplicates Z: 51 48.013 2.211 0.986 0.617 0.960 0.640 CB 1.442 51 residues pruned to eliminate duplicates Z: 7 3.898 1.773 0.190 0.358 0.667 0.500 CB 1.318 7 residues pruned to eliminate duplicates Z: 61 52.554 2.216 0.849 0.611 0.917 0.700 CB 1.626 62 residues pruned to eliminate duplicates Z: 6 8.865 1.804 0.589 0.788 1.000 0.800 CB 1.074 6 residues pruned to eliminate duplicates Z: 8 3.465 1.440 -0.003 0.391 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 37 37.642 2.178 0.860 0.583 0.944 0.778 CB 1.515 37 residues pruned to eliminate duplicates Z: 6 4.578 1.802 0.915 0.328 0.600 0.600 CB 1.194 Z: 6 2.573 1.569 0.284 0.504 0.800 0.400 CB 0.711 Z: 6 4.767 1.552 0.111 0.860 1.000 1.000 CB 0.909 6 residues pruned to eliminate duplicates Z: 20 38.337 2.149 0.960 0.934 1.000 0.947 CA 1.456 20 residues pruned to eliminate duplicates Z: 47 32.234 2.119 0.748 0.422 0.913 0.609 CB 1.525 47 residues pruned to eliminate duplicates Z: 116 70.069 2.240 0.887 0.604 0.922 0.652 CB 1.519 116 residues pruned to eliminate duplicates Z: 30 39.567 2.108 1.008 0.694 0.966 0.759 CB 1.506 30 residues pruned to eliminate duplicates Z: 18 38.444 2.261 0.815 0.914 1.000 0.882 CB 1.607 18 residues pruned to eliminate duplicates Z: 28 26.822 1.826 0.931 0.746 0.963 0.519 CB 1.220 28 residues pruned to eliminate duplicates Z: 6 4.873 1.544 0.019 0.749 1.000 1.000 CB 1.108 Z: 22 32.448 1.800 0.905 0.890 1.000 0.524 CB 1.486 22 residues pruned to eliminate duplicates Z: 22 19.644 2.208 0.718 0.381 0.905 0.476 CB 1.418 22 residues pruned to eliminate duplicates Z: 19 32.890 2.288 1.051 0.802 0.889 0.500 CB 1.427 19 residues pruned to eliminate duplicates Z: 80 58.125 2.195 0.969 0.556 0.911 0.633 CB 1.571 79 residues pruned to eliminate duplicates Z: 11 8.132 1.714 0.650 0.492 0.800 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 51 38.516 2.123 0.891 0.551 0.900 0.660 CB 1.435 51 residues pruned to eliminate duplicates Z: 56 52.103 2.225 0.899 0.645 0.982 0.691 CB 1.480 56 residues pruned to eliminate duplicates Z: 35 46.615 2.243 0.888 0.628 0.971 0.765 CA 1.723 35 residues pruned to eliminate duplicates Z: 37 22.632 2.081 0.647 0.410 0.833 0.556 CB 1.451 37 residues pruned to eliminate duplicates Z: 16 27.539 2.048 1.014 0.808 0.867 0.600 CB 1.521 16 residues pruned to eliminate duplicates Z: 37 31.107 2.135 0.674 0.575 0.944 0.556 CB 1.429 37 residues pruned to eliminate duplicates Z: 15 25.579 2.147 0.958 0.554 0.929 0.571 CA 1.662 15 residues pruned to eliminate duplicates Z: 9 18.178 2.164 0.438 0.815 1.000 0.750 CB 1.571 9 residues pruned to eliminate duplicates Z: 8 4.639 1.557 0.033 0.424 1.000 0.571 CB 1.180 Z: 8 4.930 1.466 -0.027 0.896 1.000 0.714 CB 0.936 8 residues pruned to eliminate duplicates Z: 31 27.194 1.866 0.899 0.733 0.967 0.700 CB 1.175 31 residues pruned to eliminate duplicates Z: 17 30.414 1.991 0.752 0.930 1.000 0.688 CB 1.524 17 residues pruned to eliminate duplicates Z: 7 3.358 1.455 -0.202 0.873 1.000 0.833 CB 0.860 7 residues pruned to eliminate duplicates Z: 39 32.420 2.062 0.881 0.660 0.895 0.632 CB 1.306 14 residues pruned to eliminate duplicates Z: 71 58.410 2.246 0.975 0.599 0.957 0.629 CB 1.496 71 residues pruned to eliminate duplicates Z: 25 28.632 2.156 0.882 0.728 0.833 0.792 CB 1.408 25 residues pruned to eliminate duplicates Z: 7 2.257 1.315 -0.137 0.391 0.833 0.500 C 1.094 Z: 21 26.557 2.217 0.553 0.664 0.950 0.850 CB 1.560 13 residues pruned to eliminate duplicates Z: 48 55.063 2.264 0.952 0.668 0.915 0.638 CB 1.700 48 residues pruned to eliminate duplicates Z: 20 9.089 1.809 0.529 0.264 0.737 0.474 CB 1.339 20 residues pruned to eliminate duplicates Z: 50 49.409 2.219 0.996 0.640 0.918 0.592 CB 1.523 50 residues pruned to eliminate duplicates Z: 19 36.621 2.259 1.101 0.843 0.944 0.556 CB 1.434 19 residues pruned to eliminate duplicates 6 1.496 1.624 -0.445 0.616 0.800 0.800 CB 0.832 ? Z: 20 37.381 2.218 1.009 0.855 0.947 0.737 CB 1.500 20 residues pruned to eliminate duplicates Z: 15 12.439 1.914 0.630 0.320 1.000 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 17 18.288 2.009 0.885 0.611 0.938 0.500 CB 1.158 17 residues pruned to eliminate duplicates Z: 6 5.014 1.931 -0.234 0.561 1.000 0.400 O 1.428 Using tripeptides from previous cycle as seeds Z: 8 7.000 1.627 0.320 0.544 0.857 0.714 CA 1.377 8 residues pruned to eliminate duplicates Z: 52 42.149 2.220 0.886 0.565 0.902 0.549 CB 1.468 52 residues pruned to eliminate duplicates Z: 121 82.301 2.284 0.949 0.612 0.958 0.642 CB 1.585 119 residues pruned to eliminate duplicates Z: 6 6.045 2.122 0.789 0.275 0.800 0.200 CB 1.148 6 residues pruned to eliminate duplicates Z: 74 51.868 2.280 0.817 0.571 0.904 0.630 CB 1.513 74 residues pruned to eliminate duplicates Z: 122 74.333 2.257 0.910 0.600 0.934 0.661 CB 1.526 122 residues pruned to eliminate duplicates Z: 31 38.637 2.258 0.964 0.681 0.900 0.667 CB 1.497 31 residues pruned to eliminate duplicates Z: 71 54.426 2.243 0.878 0.611 0.943 0.686 CB 1.474 70 residues pruned to eliminate duplicates Z: 20 42.706 2.266 1.183 0.846 0.947 0.842 CB 1.553 20 residues pruned to eliminate duplicates Z: 36 39.793 2.184 0.973 0.591 0.943 0.600 CB 1.518 36 residues pruned to eliminate duplicates Z: 20 37.324 2.250 0.891 0.807 1.000 0.789 CB 1.540 20 residues pruned to eliminate duplicates Z: 42 35.346 2.106 0.941 0.507 0.902 0.610 CB 1.486 42 residues pruned to eliminate duplicates Z: 37 39.574 2.179 0.911 0.594 0.944 0.750 CB 1.532 37 residues pruned to eliminate duplicates Z: 43 42.847 2.161 1.008 0.607 0.929 0.690 CB 1.482 43 residues pruned to eliminate duplicates Z: 72 58.103 2.265 0.910 0.584 1.000 0.648 CB 1.470 35 residues pruned to eliminate duplicates Z: 6 3.789 1.510 1.052 0.234 0.600 0.200 CA 1.241 Z: 6 5.580 1.939 0.944 0.240 0.600 0.000 CB 1.491 6 residues pruned to eliminate duplicates Z: 20 17.308 2.047 0.819 0.340 0.895 0.526 CB 1.419 20 residues pruned to eliminate duplicates Z: 23 17.306 1.924 0.837 0.340 0.955 0.591 CB 1.302 23 residues pruned to eliminate duplicates Z: 11 12.023 1.817 0.654 0.443 0.900 0.400 CB 1.491 11 residues pruned to eliminate duplicates Z: 81 56.928 2.175 0.932 0.537 0.925 0.613 CB 1.580 81 residues pruned to eliminate duplicates Z: 22 18.056 1.986 0.708 0.352 0.952 0.571 CB 1.431 22 residues pruned to eliminate duplicates Z: 81 58.870 2.201 0.967 0.583 0.925 0.663 CB 1.519 81 residues pruned to eliminate duplicates Z: 33 31.696 2.188 0.875 0.521 0.969 0.656 CB 1.381 33 residues pruned to eliminate duplicates Z: 82 57.879 2.194 1.009 0.564 0.889 0.617 CB 1.542 82 residues pruned to eliminate duplicates Z: 17 31.134 2.311 1.069 0.674 0.812 0.750 CB 1.706 17 residues pruned to eliminate duplicates Z: 63 54.961 2.252 0.970 0.616 0.871 0.694 CB 1.618 63 residues pruned to eliminate duplicates Z: 21 41.537 2.289 0.969 0.763 0.950 0.700 CB 1.717 21 residues pruned to eliminate duplicates Z: 108 67.970 2.122 0.974 0.622 0.944 0.701 CB 1.481 107 residues pruned to eliminate duplicates Z: 18 35.440 2.148 0.853 0.774 0.941 0.588 CB 1.800 18 residues pruned to eliminate duplicates Z: 83 57.894 2.195 0.878 0.577 0.939 0.671 CB 1.533 83 residues pruned to eliminate duplicates Z: 62 56.635 2.218 0.943 0.641 0.934 0.623 CB 1.578 62 residues pruned to eliminate duplicates Z: 61 59.380 2.254 0.920 0.612 0.950 0.633 CB 1.677 61 residues pruned to eliminate duplicates Z: 14 34.839 2.353 1.150 0.720 0.923 0.769 CB 1.696 14 residues pruned to eliminate duplicates Z: 15 26.108 2.268 0.838 0.674 0.929 0.786 CB 1.536 15 residues pruned to eliminate duplicates Z: 64 56.926 2.229 0.966 0.614 0.905 0.619 CB 1.624 64 residues pruned to eliminate duplicates Z: 107 64.811 2.134 0.949 0.602 0.915 0.679 CB 1.501 107 residues pruned to eliminate duplicates Z: 18 32.492 2.050 0.746 0.825 1.000 0.647 CA 1.662 18 residues pruned to eliminate duplicates Z: 28 37.330 2.217 0.925 0.684 0.926 0.741 CB 1.535 28 residues pruned to eliminate duplicates Z: 61 60.692 2.259 0.926 0.630 0.967 0.683 CB 1.649 61 residues pruned to eliminate duplicates Z: 41 29.597 2.060 0.756 0.495 0.900 0.550 CB 1.445 41 residues pruned to eliminate duplicates Z: 63 57.395 2.221 0.951 0.615 0.935 0.629 CB 1.613 63 residues pruned to eliminate duplicates Z: 34 34.151 2.116 0.877 0.601 0.939 0.636 CB 1.447 34 residues pruned to eliminate duplicates Z: 108 65.152 2.119 0.900 0.616 0.963 0.692 CB 1.456 107 residues pruned to eliminate duplicates Z: 16 28.197 2.169 0.837 0.779 0.867 0.333 CB 1.648 16 residues pruned to eliminate duplicates Z: 41 44.439 2.222 0.943 0.583 0.925 0.675 CB 1.625 41 residues pruned to eliminate duplicates Z: 41 45.778 2.234 0.931 0.585 0.950 0.725 CB 1.628 41 residues pruned to eliminate duplicates Z: 46 47.381 2.203 0.968 0.603 0.911 0.556 CB 1.621 46 residues pruned to eliminate duplicates Z: 41 44.633 2.217 0.958 0.571 0.925 0.575 CB 1.640 41 residues pruned to eliminate duplicates Z: 12 18.868 2.105 0.802 0.553 0.909 0.455 CB 1.567 12 residues pruned to eliminate duplicates Z: 44 43.762 2.175 0.907 0.569 0.930 0.651 CB 1.618 44 residues pruned to eliminate duplicates Z: 63 57.507 2.218 1.024 0.619 0.919 0.677 CB 1.581 63 residues pruned to eliminate duplicates Z: 42 41.356 2.179 0.914 0.537 0.878 0.634 CB 1.701 42 residues pruned to eliminate duplicates Z: 36 47.935 2.205 1.176 0.588 0.943 0.743 CA 1.646 36 residues pruned to eliminate duplicates Z: 36 44.411 2.235 1.030 0.578 0.914 0.657 CA 1.679 36 residues pruned to eliminate duplicates Z: 36 53.075 2.286 1.141 0.592 0.971 0.714 CB 1.728 36 residues pruned to eliminate duplicates Z: 37 45.256 2.221 1.131 0.569 0.917 0.722 CA 1.626 37 residues pruned to eliminate duplicates Z: 36 44.871 2.207 1.070 0.593 0.943 0.743 CA 1.611 36 residues pruned to eliminate duplicates Z: 37 51.973 2.284 1.052 0.628 0.972 0.806 CA 1.685 37 residues pruned to eliminate duplicates Z: 34 52.440 2.306 1.057 0.612 1.000 0.636 CA 1.731 34 residues pruned to eliminate duplicates Z: 44 40.961 2.110 0.968 0.529 0.907 0.558 CB 1.612 44 residues pruned to eliminate duplicates Z: 21 44.970 2.224 1.163 0.776 1.000 0.600 CA 1.638 26 residues pruned to eliminate duplicates Z: 19 53.650 2.282 1.426 0.895 0.944 0.667 CB 1.734 20 residues pruned to eliminate duplicates Z: 20 49.646 2.262 1.413 0.848 1.000 0.789 CA 1.548 20 residues pruned to eliminate duplicates Z: 36 50.305 2.244 1.150 0.585 0.971 0.714 CB 1.672 36 residues pruned to eliminate duplicates Z: 39 44.848 2.224 0.966 0.581 0.921 0.711 CA 1.671 39 residues pruned to eliminate duplicates Z: 36 53.012 2.238 1.148 0.604 0.971 0.743 CA 1.738 36 residues pruned to eliminate duplicates Z: 36 47.987 2.232 1.093 0.586 0.943 0.600 CB 1.696 36 residues pruned to eliminate duplicates Z: 37 48.009 2.217 1.064 0.601 0.944 0.583 CA 1.682 37 residues pruned to eliminate duplicates Z: 36 48.616 2.254 1.098 0.579 0.943 0.657 CB 1.709 36 residues pruned to eliminate duplicates Z: 36 48.949 2.233 1.123 0.614 0.971 0.686 CA 1.613 36 residues pruned to eliminate duplicates Z: 43 43.352 2.175 1.055 0.540 0.905 0.619 CB 1.592 43 residues pruned to eliminate duplicates Z: 43 44.374 2.168 0.898 0.600 0.976 0.786 CB 1.550 43 residues pruned to eliminate duplicates Z: 35 49.471 2.259 1.108 0.614 0.941 0.676 CA 1.699 35 residues pruned to eliminate duplicates Z: 35 52.246 2.279 1.160 0.612 0.941 0.735 CA 1.739 35 residues pruned to eliminate duplicates Z: 35 42.049 2.175 1.016 0.575 0.912 0.765 CB 1.678 35 residues pruned to eliminate duplicates Z: 91 66.131 2.248 0.914 0.576 0.933 0.700 CB 1.613 91 residues pruned to eliminate duplicates Z: 42 39.350 2.125 1.052 0.528 0.878 0.659 CB 1.561 42 residues pruned to eliminate duplicates Z: 37 44.617 2.195 1.061 0.596 0.944 0.750 CB 1.588 37 residues pruned to eliminate duplicates Z: 36 54.265 2.265 1.202 0.631 0.971 0.714 CA 1.674 36 residues pruned to eliminate duplicates Z: 36 50.418 2.264 1.080 0.622 0.943 0.771 CA 1.711 36 residues pruned to eliminate duplicates Z: 35 49.388 2.273 1.024 0.595 1.000 0.647 CA 1.682 35 residues pruned to eliminate duplicates Z: 97 68.430 2.229 0.983 0.583 0.938 0.604 CB 1.556 200 residues pruned to eliminate duplicates Z: 40 45.709 2.120 1.097 0.583 0.949 0.487 CB 1.602 Z: 13 18.297 2.134 0.358 0.793 1.000 0.667 CB 1.410 13 residues pruned to eliminate duplicates Z: 54 48.203 2.257 0.889 0.607 0.925 0.604 CB 1.516 54 residues pruned to eliminate duplicates Z: 121 79.237 2.268 0.978 0.620 0.933 0.667 CB 1.543 121 residues pruned to eliminate duplicates Z: 32 43.072 2.354 0.910 0.702 0.903 0.677 CB 1.585 32 residues pruned to eliminate duplicates Z: 74 58.678 2.304 0.836 0.581 0.959 0.630 CB 1.566 81 residues pruned to eliminate duplicates Z: 16 31.265 2.257 0.724 0.820 0.933 0.867 CB 1.685 16 residues pruned to eliminate duplicates Z: 121 75.664 2.269 0.929 0.603 0.933 0.658 CB 1.532 121 residues pruned to eliminate duplicates Z: 47 47.091 2.283 0.868 0.603 0.935 0.717 CB 1.579 47 residues pruned to eliminate duplicates Z: 71 53.100 2.284 0.817 0.600 0.914 0.671 CB 1.520 71 residues pruned to eliminate duplicates Z: 84 57.241 2.281 0.840 0.564 0.916 0.639 CB 1.536 84 residues pruned to eliminate duplicates Z: 47 42.543 2.254 0.898 0.558 0.891 0.696 CB 1.555 47 residues pruned to eliminate duplicates Z: 48 40.648 2.208 0.892 0.529 0.872 0.638 CB 1.581 44 residues pruned to eliminate duplicates Z: 9 13.444 1.930 0.954 0.602 0.875 0.250 CB 1.307 9 residues pruned to eliminate duplicates Z: 68 54.665 2.279 0.893 0.609 0.925 0.672 CB 1.509 68 residues pruned to eliminate duplicates Z: 120 78.015 2.273 0.921 0.601 0.966 0.672 CB 1.539 120 residues pruned to eliminate duplicates Z: 120 69.726 2.205 0.865 0.580 0.950 0.681 CB 1.515 120 residues pruned to eliminate duplicates Z: 32 30.351 2.244 0.666 0.631 0.903 0.581 CB 1.428 32 residues pruned to eliminate duplicates Z: 68 53.767 2.174 0.895 0.574 0.910 0.612 CB 1.631 108 residues pruned to eliminate duplicates Z: 37 37.436 2.226 0.866 0.561 0.944 0.611 CB 1.498 37 residues pruned to eliminate duplicates Z: 38 38.409 2.203 0.911 0.549 0.892 0.568 CB 1.603 38 residues pruned to eliminate duplicates Z: 36 38.890 2.217 0.913 0.553 0.943 0.657 CB 1.561 36 residues pruned to eliminate duplicates Z: 38 37.777 2.192 0.934 0.566 0.892 0.649 CB 1.541 38 residues pruned to eliminate duplicates Z: 121 74.380 2.262 0.844 0.608 0.942 0.675 CB 1.560 121 residues pruned to eliminate duplicates Z: 37 42.901 2.246 0.974 0.584 0.944 0.639 CB 1.575 37 residues pruned to eliminate duplicates Z: 40 38.473 2.133 0.849 0.571 0.949 0.641 CB 1.537 40 residues pruned to eliminate duplicates Z: 42 42.660 2.216 0.894 0.580 0.951 0.707 CB 1.546 42 residues pruned to eliminate duplicates Z: 42 43.723 2.203 1.041 0.616 0.927 0.610 CB 1.468 42 residues pruned to eliminate duplicates Z: 41 47.663 2.245 0.967 0.627 0.975 0.650 CB 1.553 41 residues pruned to eliminate duplicates Z: 42 44.614 2.235 0.917 0.630 0.976 0.683 CB 1.475 42 residues pruned to eliminate duplicates Z: 45 47.652 2.199 1.097 0.607 0.932 0.659 CB 1.510 45 residues pruned to eliminate duplicates Z: 41 39.639 2.170 1.069 0.568 0.925 0.600 CB 1.413 41 residues pruned to eliminate duplicates Z: 39 38.077 2.140 1.030 0.580 0.868 0.474 CB 1.516 39 residues pruned to eliminate duplicates Z: 41 38.153 2.138 1.006 0.541 0.925 0.550 CB 1.460 41 residues pruned to eliminate duplicates Z: 38 41.533 2.217 0.951 0.602 0.946 0.622 CB 1.514 38 residues pruned to eliminate duplicates Z: 118 77.309 2.254 0.977 0.593 0.966 0.658 CB 1.520 71 residues pruned to eliminate duplicates Z: 19 44.787 2.341 1.235 0.821 1.000 0.556 CB 1.527 19 residues pruned to eliminate duplicates Z: 47 41.161 2.124 1.053 0.509 0.957 0.609 CB 1.442 47 residues pruned to eliminate duplicates Z: 41 48.533 2.234 1.161 0.606 0.950 0.550 CB 1.513 41 residues pruned to eliminate duplicates Z: 90 56.195 2.223 0.804 0.566 0.933 0.719 CB 1.494 59 residues pruned to eliminate duplicates Z: 7 9.054 1.826 0.896 0.475 1.000 0.667 CA 1.095 7 residues pruned to eliminate duplicates Z: 55 44.539 2.251 0.805 0.554 0.926 0.667 CB 1.528 55 residues pruned to eliminate duplicates Z: 87 61.385 2.222 0.882 0.559 0.953 0.686 CB 1.567 87 residues pruned to eliminate duplicates Z: 14 18.651 2.181 0.575 0.630 1.000 0.769 CB 1.333 14 residues pruned to eliminate duplicates Z: 60 49.261 2.238 0.799 0.581 0.949 0.627 CB 1.552 60 residues pruned to eliminate duplicates Z: 59 50.660 2.228 0.853 0.590 0.966 0.672 CB 1.531 59 residues pruned to eliminate duplicates Z: 49 48.874 2.292 0.822 0.598 0.979 0.604 CB 1.571 49 residues pruned to eliminate duplicates Z: 38 45.770 2.244 0.849 0.683 0.946 0.838 CB 1.620 38 residues pruned to eliminate duplicates Z: 56 45.762 2.254 0.758 0.600 0.927 0.673 CB 1.527 56 residues pruned to eliminate duplicates Z: 40 42.359 2.208 0.874 0.668 0.923 0.821 CB 1.520 40 residues pruned to eliminate duplicates Z: 62 41.981 2.166 0.686 0.576 0.902 0.689 CB 1.518 62 residues pruned to eliminate duplicates Z: 50 47.495 2.256 0.876 0.579 0.959 0.612 CB 1.549 50 residues pruned to eliminate duplicates Z: 92 62.121 2.224 0.923 0.607 0.912 0.648 CB 1.508 88 residues pruned to eliminate duplicates Z: 18 49.407 2.274 1.293 0.941 1.000 0.824 CB 1.595 18 residues pruned to eliminate duplicates Z: 33 42.974 2.233 0.945 0.717 0.938 0.750 CB 1.533 33 residues pruned to eliminate duplicates Z: 58 41.589 2.191 0.757 0.539 0.912 0.649 CB 1.510 58 residues pruned to eliminate duplicates Z: 58 52.104 2.257 0.879 0.593 0.947 0.684 CB 1.571 58 residues pruned to eliminate duplicates Z: 33 39.080 2.129 1.008 0.622 0.969 0.688 CB 1.487 33 residues pruned to eliminate duplicates Z: 57 50.830 2.227 0.934 0.600 0.946 0.679 CB 1.514 57 residues pruned to eliminate duplicates Z: 54 52.893 2.279 0.974 0.622 0.943 0.623 CB 1.526 54 residues pruned to eliminate duplicates Z: 52 44.669 2.198 0.841 0.572 0.922 0.627 CB 1.564 52 residues pruned to eliminate duplicates Z: 39 43.231 2.215 0.900 0.688 0.921 0.711 CB 1.522 39 residues pruned to eliminate duplicates Z: 32 45.758 2.232 1.076 0.745 0.935 0.710 CB 1.523 32 residues pruned to eliminate duplicates Z: 41 37.563 2.181 0.870 0.662 0.850 0.675 CB 1.474 41 residues pruned to eliminate duplicates Z: 59 51.932 2.226 0.869 0.599 0.966 0.569 CB 1.545 59 residues pruned to eliminate duplicates Z: 61 49.335 2.228 0.850 0.577 0.967 0.617 CB 1.484 61 residues pruned to eliminate duplicates Z: 91 61.803 2.216 0.928 0.574 0.933 0.556 CB 1.521 91 residues pruned to eliminate duplicates Z: 51 48.236 2.235 0.926 0.562 0.960 0.620 CB 1.554 51 residues pruned to eliminate duplicates Z: 48 53.382 2.282 1.040 0.618 0.957 0.702 CB 1.563 48 residues pruned to eliminate duplicates Z: 46 55.794 2.255 1.042 0.666 0.978 0.667 CB 1.585 46 residues pruned to eliminate duplicates Z: 52 48.534 2.217 0.927 0.583 0.961 0.627 CB 1.530 52 residues pruned to eliminate duplicates Z: 48 51.676 2.196 1.011 0.664 0.979 0.681 CB 1.498 48 residues pruned to eliminate duplicates Z: 62 48.839 2.174 0.979 0.562 0.951 0.656 CB 1.440 62 residues pruned to eliminate duplicates Z: 59 54.536 2.242 0.981 0.591 0.966 0.603 CB 1.531 59 residues pruned to eliminate duplicates Z: 59 53.800 2.241 0.946 0.594 0.983 0.603 CB 1.506 59 residues pruned to eliminate duplicates Z: 47 44.858 2.164 0.972 0.632 0.913 0.630 CB 1.500 47 residues pruned to eliminate duplicates Z: 54 51.981 2.228 0.962 0.629 0.925 0.642 CB 1.564 54 residues pruned to eliminate duplicates Z: 121 68.255 2.209 0.888 0.610 0.925 0.608 CB 1.455 121 residues pruned to eliminate duplicates Z: 22 15.244 2.200 0.426 0.345 0.857 0.619 CB 1.463 22 residues pruned to eliminate duplicates Z: 50 49.112 2.240 0.946 0.620 0.939 0.673 CB 1.531 50 residues pruned to eliminate duplicates Z: 60 45.251 2.207 0.804 0.568 0.966 0.610 CB 1.433 60 residues pruned to eliminate duplicates Z: 58 52.457 2.247 0.891 0.596 0.982 0.649 CB 1.518 58 residues pruned to eliminate duplicates Z: 8 5.225 1.512 0.039 0.730 1.000 0.714 CB 1.022 8 residues pruned to eliminate duplicates Z: 7 5.260 1.485 0.317 0.876 1.000 0.833 CB 0.798 7 residues pruned to eliminate duplicates Z: 9 5.862 1.434 0.158 0.653 1.000 0.500 CB 1.082 8 residues pruned to eliminate duplicates Z: 8 7.921 1.471 0.584 0.864 1.000 0.714 CB 0.942 9 residues pruned to eliminate duplicates Z: 8 6.998 1.468 0.345 0.871 1.000 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 5.358 1.591 0.668 0.622 0.800 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 29 22.339 1.745 0.686 0.711 0.929 0.536 CB 1.276 8 residues pruned to eliminate duplicates Z: 17 22.386 1.962 0.405 0.900 0.938 0.688 CB 1.548 17 residues pruned to eliminate duplicates Z: 47 31.582 1.958 0.714 0.587 0.978 0.565 CB 1.305 19 residues pruned to eliminate duplicates Z: 18 27.841 1.929 0.958 0.928 0.882 0.647 CB 1.418 18 residues pruned to eliminate duplicates Z: 21 28.117 1.916 0.782 0.811 1.000 0.600 CB 1.404 29 residues pruned to eliminate duplicates Z: 18 32.970 1.986 0.949 0.903 0.941 0.647 CB 1.565 20 residues pruned to eliminate duplicates Z: 21 31.652 1.944 0.950 0.832 1.000 0.650 CB 1.401 21 residues pruned to eliminate duplicates Z: 69 48.111 2.018 0.921 0.639 0.926 0.603 CB 1.426 49 residues pruned to eliminate duplicates Z: 17 33.539 2.020 0.768 0.945 1.000 0.812 CB 1.624 17 residues pruned to eliminate duplicates Z: 20 31.297 1.943 0.940 0.857 0.947 0.632 CB 1.482 20 residues pruned to eliminate duplicates Z: 26 26.843 1.952 0.799 0.750 0.920 0.760 CB 1.329 26 residues pruned to eliminate duplicates Z: 20 28.719 1.938 0.793 0.847 0.947 0.421 CB 1.487 20 residues pruned to eliminate duplicates Z: 26 26.230 1.951 0.664 0.747 0.960 0.640 CB 1.349 26 residues pruned to eliminate duplicates Z: 29 22.967 1.766 0.638 0.745 1.000 0.429 CB 1.205 19 residues pruned to eliminate duplicates Z: 18 32.251 1.896 0.906 0.919 1.000 0.529 CA 1.526 18 residues pruned to eliminate duplicates Z: 45 28.957 1.937 0.772 0.546 0.932 0.500 CB 1.304 45 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 116 B: 77 C: 8 CC for partial structure against native data = 34.62 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.451, Connect. = 0.715 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.633, Connect. = 0.782 for dens.mod. cycle 4 = 0.300, Contrast = 0.646, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.790 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1476 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 311 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 29.722 2.191 0.620 0.844 1.000 0.571 CB 1.664 B: 19 36.927 2.306 0.966 0.860 0.944 0.667 CB 1.494 C: 19 44.345 2.295 1.242 0.851 1.000 0.722 CB 1.504 19 residues pruned to eliminate duplicates D: 16 30.777 2.224 0.800 0.804 0.867 0.667 CA 1.757 15 residues pruned to eliminate duplicates E: 18 47.820 2.265 1.379 0.953 1.000 0.765 CB 1.481 F: 17 27.168 2.090 0.777 0.833 0.875 0.750 CA 1.568 16 residues pruned to eliminate duplicates G: 10 18.533 2.212 0.483 0.852 0.889 0.889 CB 1.567 H: 17 35.961 2.096 1.187 0.819 0.875 0.562 CA 1.698 17 residues pruned to eliminate duplicates I: 19 29.562 1.888 0.773 0.939 1.000 0.944 CA 1.447 J: 18 37.752 2.177 1.115 0.883 1.000 0.824 CB 1.437 K: 15 24.908 2.293 0.666 0.831 0.857 0.786 CB 1.528 L: 8 22.639 2.369 0.565 0.784 1.000 0.857 CA 1.798 8 residues pruned to eliminate duplicates M: 18 27.499 2.071 0.806 0.809 0.941 0.588 CB 1.448 15 residues pruned to eliminate duplicates N: 17 31.060 2.167 0.912 0.803 0.938 0.625 CB 1.535 17 residues pruned to eliminate duplicates O: 21 39.184 2.092 1.122 0.870 1.000 0.600 CB 1.441 20 residues pruned to eliminate duplicates P: 20 36.424 2.107 1.116 0.834 0.947 0.737 CB 1.483 19 residues pruned to eliminate duplicates Q: 11 18.878 2.162 0.639 0.813 0.900 0.900 CB 1.426 11 residues pruned to eliminate duplicates R: 93 58.157 2.176 0.888 0.595 0.913 0.685 CB 1.475 60 residues pruned to eliminate duplicates S: 17 27.787 2.057 0.595 0.802 1.000 0.688 CA 1.626 17 residues pruned to eliminate duplicates T: 19 36.622 2.300 0.855 0.852 1.000 0.833 CB 1.497 19 residues pruned to eliminate duplicates U: 17 24.783 2.181 0.446 0.800 0.938 0.750 CA 1.611 17 residues pruned to eliminate duplicates V: 13 30.670 2.202 0.870 0.932 1.000 0.833 CB 1.502 13 residues pruned to eliminate duplicates W: 68 52.841 2.266 0.766 0.616 0.925 0.627 CB 1.562 68 residues pruned to eliminate duplicates X: 63 39.970 2.078 0.754 0.598 0.871 0.710 CB 1.455 63 residues pruned to eliminate duplicates Y: 17 27.543 2.118 0.658 0.840 0.938 0.750 CA 1.561 17 residues pruned to eliminate duplicates Z: 19 49.212 2.144 1.322 0.940 1.000 0.889 CB 1.617 18 residues pruned to eliminate duplicates Z: 7 19.560 2.312 0.716 0.902 1.000 0.667 CB 1.436 7 residues pruned to eliminate duplicates Z: 18 26.928 2.123 0.710 0.826 0.882 0.647 CB 1.537 18 residues pruned to eliminate duplicates Z: 19 38.921 2.138 1.224 0.871 0.944 0.778 CB 1.490 19 residues pruned to eliminate duplicates Z: 19 38.974 2.211 0.997 0.894 0.944 0.833 CB 1.580 19 residues pruned to eliminate duplicates Z: 18 32.232 1.958 0.791 0.931 1.000 0.765 CA 1.558 19 residues pruned to eliminate duplicates Z: 18 29.435 2.139 0.664 0.798 1.000 0.824 CB 1.544 18 residues pruned to eliminate duplicates Z: 34 30.793 2.005 0.838 0.572 0.909 0.667 CB 1.492 34 residues pruned to eliminate duplicates Z: 19 34.831 2.310 0.874 0.832 0.944 0.722 CB 1.508 19 residues pruned to eliminate duplicates Z: 8 15.333 2.036 0.744 0.600 1.000 1.000 CA 1.484 Z: 21 48.883 2.250 1.144 0.854 1.000 0.900 CB 1.674 19 residues pruned to eliminate duplicates Z: 16 31.444 2.251 0.641 0.821 1.000 0.933 CA 1.664 16 residues pruned to eliminate duplicates Z: 18 19.585 2.104 0.926 0.526 0.706 0.588 CB 1.618 18 residues pruned to eliminate duplicates Z: 16 23.669 2.215 0.563 0.828 0.867 0.667 CA 1.534 16 residues pruned to eliminate duplicates Z: 121 77.887 2.256 0.926 0.602 0.950 0.625 CB 1.562 100 residues pruned to eliminate duplicates Z: 18 27.482 2.088 0.745 0.774 0.941 0.647 CB 1.525 18 residues pruned to eliminate duplicates Z: 51 34.253 2.172 0.659 0.550 0.840 0.480 CB 1.524 51 residues pruned to eliminate duplicates Z: 62 51.255 2.121 0.938 0.605 0.967 0.689 CB 1.494 62 residues pruned to eliminate duplicates Z: 11 12.624 1.933 0.687 0.416 0.900 0.700 CB 1.485 Z: 17 33.666 2.034 0.771 0.947 1.000 1.000 CA 1.614 18 residues pruned to eliminate duplicates Z: 10 19.463 2.096 0.611 0.898 1.000 0.889 CB 1.374 10 residues pruned to eliminate duplicates Z: 64 53.120 2.296 0.858 0.591 0.905 0.651 CB 1.590 64 residues pruned to eliminate duplicates Z: 19 40.270 2.140 1.262 0.847 1.000 0.833 CB 1.455 19 residues pruned to eliminate duplicates Z: 19 20.984 2.127 0.634 0.455 0.944 0.722 CB 1.578 11 residues pruned to eliminate duplicates Z: 21 29.314 1.964 0.716 0.851 1.000 0.700 CB 1.440 18 residues pruned to eliminate duplicates Z: 17 33.902 2.033 0.751 0.955 1.000 0.938 CA 1.636 17 residues pruned to eliminate duplicates Z: 18 30.183 2.132 0.649 0.805 1.000 0.765 CB 1.596 18 residues pruned to eliminate duplicates Z: 17 35.118 2.043 0.836 0.958 1.000 0.812 CA 1.606 20 residues pruned to eliminate duplicates Z: 18 26.639 1.989 0.845 0.813 0.941 0.824 CA 1.424 18 residues pruned to eliminate duplicates Z: 20 39.093 2.249 1.021 0.849 0.947 0.789 CB 1.543 20 residues pruned to eliminate duplicates Z: 19 31.947 2.125 1.037 0.816 0.944 0.778 CB 1.400 19 residues pruned to eliminate duplicates Z: 20 43.362 2.215 1.118 0.887 1.000 0.789 CB 1.529 20 residues pruned to eliminate duplicates Z: 16 32.068 2.303 0.667 0.821 0.933 0.733 CA 1.750 16 residues pruned to eliminate duplicates Z: 55 43.205 2.169 0.974 0.574 0.889 0.537 CB 1.439 75 residues pruned to eliminate duplicates Z: 41 33.049 2.144 0.690 0.495 0.950 0.550 CB 1.525 41 residues pruned to eliminate duplicates Z: 43 38.311 2.205 0.788 0.534 0.929 0.690 CB 1.561 43 residues pruned to eliminate duplicates Z: 16 27.271 2.180 0.527 0.877 1.000 0.867 CA 1.535 16 residues pruned to eliminate duplicates Z: 19 38.630 2.216 1.314 0.899 0.889 0.556 CB 1.427 19 residues pruned to eliminate duplicates Z: 48 51.030 2.221 0.992 0.632 0.957 0.723 CB 1.552 48 residues pruned to eliminate duplicates Z: 30 38.446 2.167 0.998 0.655 0.862 0.690 CB 1.655 30 residues pruned to eliminate duplicates Z: 18 44.316 2.207 1.400 0.865 1.000 0.941 CB 1.486 18 residues pruned to eliminate duplicates Z: 17 25.762 2.138 0.496 0.801 1.000 0.625 CA 1.547 17 residues pruned to eliminate duplicates Z: 9 17.538 2.238 0.468 0.751 0.875 0.500 CB 1.724 9 residues pruned to eliminate duplicates Z: 9 7.303 2.022 0.697 0.401 0.750 0.625 CB 1.114 8 residues pruned to eliminate duplicates Z: 19 36.543 2.112 1.094 0.879 1.000 0.833 CB 1.413 19 residues pruned to eliminate duplicates Z: 60 53.399 2.219 0.956 0.601 0.932 0.644 CB 1.561 60 residues pruned to eliminate duplicates Z: 18 40.075 2.170 1.225 0.909 1.000 0.824 CB 1.429 18 residues pruned to eliminate duplicates Z: 18 53.493 2.232 1.403 0.938 1.000 0.647 CA 1.682 18 residues pruned to eliminate duplicates Z: 20 30.434 2.006 0.795 0.837 1.000 0.789 CB 1.450 20 residues pruned to eliminate duplicates Z: 15 26.301 2.299 0.496 0.806 0.929 0.786 CA 1.685 15 residues pruned to eliminate duplicates Z: 17 52.492 2.304 1.286 0.942 1.000 0.812 CB 1.728 17 residues pruned to eliminate duplicates Z: 20 31.513 2.071 0.891 0.841 0.947 0.789 CB 1.453 20 residues pruned to eliminate duplicates Z: 35 34.474 2.092 0.921 0.577 0.912 0.735 CB 1.498 35 residues pruned to eliminate duplicates Z: 19 47.579 2.175 1.203 0.930 1.000 0.889 CB 1.637 19 residues pruned to eliminate duplicates Z: 41 35.093 2.197 0.830 0.480 0.900 0.725 CB 1.565 41 residues pruned to eliminate duplicates Z: 17 27.848 2.128 0.787 0.827 0.875 0.750 CB 1.577 17 residues pruned to eliminate duplicates Z: 19 33.975 2.291 0.850 0.813 0.944 0.722 CB 1.524 Z: 18 36.909 2.175 1.022 0.922 1.000 0.882 CB 1.431 18 residues pruned to eliminate duplicates Z: 62 47.224 2.236 0.880 0.559 0.918 0.557 CB 1.480 62 residues pruned to eliminate duplicates Z: 112 77.460 2.296 0.952 0.612 0.937 0.685 CB 1.576 112 residues pruned to eliminate duplicates Z: 64 48.934 2.088 0.833 0.611 0.952 0.667 CB 1.523 64 residues pruned to eliminate duplicates Z: 20 40.627 2.193 1.106 0.837 1.000 0.789 CB 1.510 19 residues pruned to eliminate duplicates Z: 120 78.713 2.286 0.932 0.617 0.950 0.622 CB 1.540 120 residues pruned to eliminate duplicates Z: 35 36.483 2.050 0.976 0.580 0.971 0.735 CB 1.474 35 residues pruned to eliminate duplicates Z: 19 44.575 2.308 1.351 0.860 0.944 0.722 CB 1.508 19 residues pruned to eliminate duplicates Z: 19 39.341 2.150 1.083 0.882 0.944 0.778 CB 1.586 19 residues pruned to eliminate duplicates Z: 7 12.607 1.986 0.713 0.695 1.000 0.833 CB 1.266 7 residues pruned to eliminate duplicates Z: 61 41.548 2.114 0.766 0.547 0.950 0.583 CB 1.445 61 residues pruned to eliminate duplicates Z: 64 48.316 2.246 0.752 0.586 0.905 0.667 CB 1.575 64 residues pruned to eliminate duplicates Z: 60 54.886 2.257 1.026 0.589 0.915 0.678 CB 1.567 60 residues pruned to eliminate duplicates Z: 18 32.919 1.986 0.796 0.953 1.000 0.941 CA 1.540 18 residues pruned to eliminate duplicates Z: 17 28.634 2.098 0.757 0.820 0.938 0.688 CA 1.568 17 residues pruned to eliminate duplicates Z: 17 25.744 2.111 0.558 0.789 0.938 0.625 CA 1.620 17 residues pruned to eliminate duplicates Z: 8 6.856 2.050 0.246 0.419 0.857 0.286 CA 1.288 8 residues pruned to eliminate duplicates Z: 39 42.028 2.146 0.939 0.630 0.947 0.553 CB 1.531 39 residues pruned to eliminate duplicates Z: 8 17.278 2.208 0.807 0.847 0.857 0.571 CB 1.418 8 residues pruned to eliminate duplicates Z: 9 23.384 2.291 0.627 0.901 1.000 0.625 CB 1.583 9 residues pruned to eliminate duplicates Z: 38 37.215 2.137 0.860 0.561 0.946 0.676 CB 1.534 20 residues pruned to eliminate duplicates Z: 52 43.307 2.227 0.893 0.511 0.922 0.588 CB 1.544 52 residues pruned to eliminate duplicates Z: 18 39.314 2.163 1.288 0.887 1.000 0.529 CB 1.389 19 residues pruned to eliminate duplicates Z: 17 30.360 2.038 0.603 0.950 1.000 0.938 CA 1.602 17 residues pruned to eliminate duplicates Z: 61 53.277 2.123 0.943 0.647 0.967 0.667 CB 1.503 56 residues pruned to eliminate duplicates Z: 19 39.733 2.174 1.036 0.942 1.000 0.833 CB 1.468 19 residues pruned to eliminate duplicates Z: 79 51.491 2.123 0.943 0.545 0.910 0.641 CB 1.485 79 residues pruned to eliminate duplicates Z: 7 15.974 1.809 1.208 0.685 1.000 0.833 CA 1.378 7 residues pruned to eliminate duplicates Z: 59 48.865 2.251 0.903 0.567 0.914 0.603 CB 1.537 59 residues pruned to eliminate duplicates Z: 16 34.042 2.065 0.782 0.947 1.000 0.867 CA 1.650 16 residues pruned to eliminate duplicates Z: 21 47.997 2.234 1.218 0.855 0.950 0.750 CA 1.682 21 residues pruned to eliminate duplicates Z: 17 37.927 2.039 0.960 0.939 1.000 0.875 CA 1.649 17 residues pruned to eliminate duplicates Z: 6 16.350 1.862 0.970 0.888 1.000 1.000 CA 1.436 6 residues pruned to eliminate duplicates Z: 18 43.528 2.263 1.001 0.943 1.000 0.882 CB 1.615 18 residues pruned to eliminate duplicates Z: 19 35.879 2.136 0.882 0.907 1.000 0.889 CB 1.495 19 residues pruned to eliminate duplicates Z: 73 53.140 2.231 0.862 0.570 0.917 0.681 CB 1.537 73 residues pruned to eliminate duplicates Z: 11 6.793 1.776 0.012 0.468 0.900 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 8 15.524 1.958 0.784 0.688 1.000 0.857 CB 1.415 10 residues pruned to eliminate duplicates Z: 19 28.966 1.832 0.755 0.946 1.000 0.833 CB 1.468 19 residues pruned to eliminate duplicates Z: 48 51.351 2.278 0.986 0.620 0.957 0.574 CB 1.544 48 residues pruned to eliminate duplicates Z: 18 30.067 1.967 0.615 0.953 1.000 0.882 CB 1.580 18 residues pruned to eliminate duplicates Z: 15 8.524 1.748 0.168 0.362 0.929 0.786 C 1.394 13 residues pruned to eliminate duplicates Z: 37 32.137 1.956 0.918 0.573 0.944 0.750 CB 1.409 37 residues pruned to eliminate duplicates Z: 42 38.481 2.203 0.765 0.542 0.951 0.561 CB 1.559 78 residues pruned to eliminate duplicates Z: 10 19.574 2.171 0.641 0.830 0.889 0.667 CA 1.549 10 residues pruned to eliminate duplicates Z: 16 26.927 1.941 0.815 0.931 0.933 0.800 CA 1.478 16 residues pruned to eliminate duplicates Z: 17 35.918 2.043 0.858 0.957 1.000 0.625 CB 1.624 17 residues pruned to eliminate duplicates Z: 12 15.514 2.076 1.056 0.458 0.818 0.818 CB 1.399 13 residues pruned to eliminate duplicates Z: 66 45.369 2.220 0.831 0.525 0.877 0.585 CB 1.540 66 residues pruned to eliminate duplicates Z: 8 14.268 2.167 0.683 0.780 0.857 0.857 CB 1.347 8 residues pruned to eliminate duplicates Z: 19 44.663 2.320 1.217 0.840 1.000 0.500 CB 1.527 Z: 19 24.880 1.908 0.514 0.893 0.944 0.778 CB 1.543 19 residues pruned to eliminate duplicates Z: 16 30.140 2.179 0.760 0.808 1.000 0.667 CA 1.551 16 residues pruned to eliminate duplicates Z: 20 34.061 2.200 0.796 0.837 1.000 0.789 CB 1.480 20 residues pruned to eliminate duplicates Z: 10 20.417 2.181 0.683 0.907 1.000 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 34 29.657 1.960 0.798 0.692 0.970 0.576 CB 1.267 23 residues pruned to eliminate duplicates Z: 40 31.862 2.110 0.681 0.472 0.949 0.564 CB 1.560 19 residues pruned to eliminate duplicates Z: 38 31.120 1.981 0.854 0.585 0.865 0.730 CB 1.485 38 residues pruned to eliminate duplicates Z: 19 40.852 2.298 1.236 0.849 0.944 0.778 CB 1.470 19 residues pruned to eliminate duplicates Z: 23 17.247 2.067 0.762 0.309 0.909 0.636 CB 1.372 23 residues pruned to eliminate duplicates Z: 42 34.352 2.138 0.798 0.481 0.927 0.585 CB 1.534 46 residues pruned to eliminate duplicates Z: 46 47.005 2.193 0.838 0.651 0.956 0.667 CB 1.581 46 residues pruned to eliminate duplicates Z: 6 3.564 1.834 -0.294 0.664 0.800 0.600 CB 1.321 Z: 18 36.198 2.145 1.269 0.843 0.941 0.706 CB 1.428 18 residues pruned to eliminate duplicates Z: 73 58.004 2.305 0.826 0.579 0.958 0.625 CB 1.571 73 residues pruned to eliminate duplicates Z: 19 41.872 2.145 1.324 0.854 1.000 0.722 CB 1.462 23 residues pruned to eliminate duplicates Z: 50 51.301 2.261 0.968 0.621 0.939 0.633 CB 1.566 50 residues pruned to eliminate duplicates Z: 9 4.791 1.550 0.684 0.283 0.875 0.625 CB 0.947 Z: 11 18.047 1.966 0.707 0.857 0.900 0.700 CB 1.392 11 residues pruned to eliminate duplicates Z: 23 22.556 2.246 0.793 0.421 0.818 0.545 CB 1.585 23 residues pruned to eliminate duplicates Z: 17 33.681 2.031 0.751 0.947 1.000 0.875 CA 1.636 17 residues pruned to eliminate duplicates Z: 9 20.166 2.118 0.968 0.897 1.000 0.625 CB 1.225 9 residues pruned to eliminate duplicates Z: 17 29.285 1.999 0.654 0.935 0.938 0.750 CB 1.646 17 residues pruned to eliminate duplicates Z: 108 55.297 2.071 0.827 0.555 0.916 0.626 CB 1.462 108 residues pruned to eliminate duplicates 8 1.477 1.536 0.722 0.389 0.714 0.286 CB 0.332 ? Z: 8 3.818 1.661 0.348 0.266 0.714 0.429 O 1.178 8 residues pruned to eliminate duplicates Z: 7 6.774 1.476 0.786 0.747 1.000 0.667 CA 0.841 7 residues pruned to eliminate duplicates Z: 31 46.668 2.196 1.091 0.774 0.933 0.567 CB 1.561 31 residues pruned to eliminate duplicates Z: 20 40.325 2.176 1.072 0.897 1.000 0.895 CB 1.469 20 residues pruned to eliminate duplicates Z: 20 37.191 2.192 1.077 0.876 0.947 0.737 CB 1.438 20 residues pruned to eliminate duplicates Z: 63 53.434 2.277 0.811 0.628 0.903 0.661 CB 1.616 99 residues pruned to eliminate duplicates Z: 17 23.439 1.987 0.815 0.841 0.875 0.688 CB 1.384 17 residues pruned to eliminate duplicates Z: 18 17.999 2.168 0.707 0.369 1.000 0.765 CB 1.357 18 residues pruned to eliminate duplicates Z: 90 62.657 2.243 0.841 0.621 0.933 0.551 CB 1.539 90 residues pruned to eliminate duplicates Z: 7 9.670 2.030 0.308 0.805 0.833 0.833 CB 1.367 Z: 9 8.296 1.645 0.599 0.511 0.875 0.375 CB 1.260 9 residues pruned to eliminate duplicates Z: 41 32.167 1.986 0.887 0.599 0.950 0.750 CB 1.300 41 residues pruned to eliminate duplicates Z: 6 10.625 1.983 0.818 0.502 1.000 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 20 34.917 2.217 0.741 0.822 1.000 0.737 CB 1.570 7 residues pruned to eliminate duplicates Z: 53 47.157 2.255 0.897 0.570 0.942 0.577 CB 1.515 53 residues pruned to eliminate duplicates Z: 42 34.051 2.091 0.892 0.570 0.878 0.610 CB 1.431 62 residues pruned to eliminate duplicates Z: 19 35.967 2.108 1.055 0.858 1.000 0.722 CB 1.441 19 residues pruned to eliminate duplicates Z: 18 31.247 2.006 0.771 0.890 1.000 0.882 CA 1.534 18 residues pruned to eliminate duplicates Z: 63 47.200 2.089 0.895 0.619 0.919 0.661 CB 1.472 63 residues pruned to eliminate duplicates Z: 18 43.776 2.331 1.140 0.920 1.000 0.882 CB 1.498 Z: 6 4.302 1.573 0.174 0.529 1.000 0.800 CB 1.013 Z: 19 28.604 2.068 0.836 0.842 0.944 0.722 CB 1.401 19 residues pruned to eliminate duplicates Z: 66 50.714 2.173 0.953 0.609 0.908 0.708 CB 1.472 66 residues pruned to eliminate duplicates Z: 58 55.630 2.263 0.964 0.612 0.947 0.526 CB 1.575 58 residues pruned to eliminate duplicates Z: 45 49.953 2.250 0.902 0.634 1.000 0.545 CB 1.551 45 residues pruned to eliminate duplicates Z: 52 33.691 1.982 0.735 0.579 0.961 0.451 CB 1.323 52 residues pruned to eliminate duplicates Z: 82 47.045 2.109 0.828 0.588 0.877 0.605 CB 1.422 82 residues pruned to eliminate duplicates Z: 41 49.818 2.242 0.936 0.703 0.950 0.675 CB 1.587 41 residues pruned to eliminate duplicates Z: 40 32.949 2.140 0.838 0.537 0.846 0.590 CB 1.529 25 residues pruned to eliminate duplicates Z: 17 50.126 2.296 1.345 0.953 1.000 0.812 CB 1.602 17 residues pruned to eliminate duplicates Z: 34 43.003 2.069 1.161 0.623 1.000 0.818 CB 1.491 34 residues pruned to eliminate duplicates Z: 6 3.437 1.372 0.663 0.467 1.000 0.600 CB 0.696 Z: 19 35.411 2.241 0.956 0.819 1.000 0.556 CB 1.444 18 residues pruned to eliminate duplicates Z: 98 67.423 2.246 0.931 0.611 0.938 0.660 CB 1.514 132 residues pruned to eliminate duplicates Z: 38 23.912 2.094 0.687 0.425 0.811 0.568 CB 1.484 87 residues pruned to eliminate duplicates Z: 35 29.880 2.062 0.878 0.622 0.794 0.706 CB 1.486 Z: 8 4.632 1.560 0.201 0.314 1.000 0.714 CB 1.148 Z: 33 24.534 2.173 0.597 0.444 0.875 0.531 CB 1.513 33 residues pruned to eliminate duplicates Z: 17 37.548 2.184 1.186 0.924 0.938 0.812 CB 1.473 17 residues pruned to eliminate duplicates Z: 50 33.800 2.011 0.677 0.570 0.959 0.551 CB 1.396 8 residues pruned to eliminate duplicates Z: 19 31.068 2.060 0.850 0.867 1.000 0.889 CB 1.405 19 residues pruned to eliminate duplicates Z: 61 46.433 2.174 0.820 0.553 0.950 0.667 CB 1.514 96 residues pruned to eliminate duplicates Z: 8 4.234 1.615 0.781 0.201 0.714 0.429 CA 1.112 8 residues pruned to eliminate duplicates Z: 31 40.663 2.123 1.038 0.702 0.933 0.567 CB 1.530 31 residues pruned to eliminate duplicates Z: 16 10.742 1.899 0.748 0.357 0.800 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 17 41.467 2.195 1.418 0.942 0.938 0.812 CB 1.445 17 residues pruned to eliminate duplicates Z: 7 6.098 1.493 0.372 0.882 1.000 1.000 CB 0.880 Z: 25 22.581 2.180 0.734 0.354 0.875 0.500 CB 1.631 25 residues pruned to eliminate duplicates Z: 18 24.050 2.144 0.640 0.644 0.941 0.647 CB 1.541 18 residues pruned to eliminate duplicates Z: 7 5.158 1.827 -0.046 0.472 0.833 0.500 O 1.492 Z: 9 2.228 1.173 0.755 0.332 0.750 0.250 CB 0.613 Z: 7 3.841 1.821 0.066 0.384 0.833 0.667 CB 1.097 Z: 11 10.153 1.902 0.762 0.322 0.800 0.300 CA 1.457 11 residues pruned to eliminate duplicates Z: 12 7.371 1.702 0.401 0.458 0.909 0.636 CA 1.070 13 residues pruned to eliminate duplicates Z: 62 58.190 2.291 0.905 0.630 0.918 0.639 CB 1.646 62 residues pruned to eliminate duplicates Z: 13 11.370 2.203 0.438 0.410 0.917 0.583 CB 1.242 13 residues pruned to eliminate duplicates Z: 6 4.927 1.461 0.600 0.813 0.800 0.600 CA 0.898 6 residues pruned to eliminate duplicates Z: 6 4.018 1.720 0.514 0.460 0.800 0.800 CB 0.898 Z: 17 31.489 2.156 0.888 0.836 0.938 0.750 CB 1.544 17 residues pruned to eliminate duplicates Z: 11 4.577 1.627 0.534 0.172 0.900 0.500 CB 0.958 11 residues pruned to eliminate duplicates 6 1.790 1.642 0.150 0.109 0.600 0.400 C 1.160 ? Z: 17 44.199 2.324 1.534 0.924 0.938 0.688 CB 1.405 Z: 9 23.294 2.172 1.252 0.887 0.875 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 9 2.858 1.406 0.321 0.214 0.875 0.500 CB 0.871 9 residues pruned to eliminate duplicates Z: 32 24.975 2.104 0.913 0.453 0.839 0.516 CB 1.395 32 residues pruned to eliminate duplicates Z: 9 26.635 2.319 0.818 0.801 1.000 0.875 CA 1.717 9 residues pruned to eliminate duplicates Z: 10 3.771 1.574 0.064 0.350 0.778 0.444 CA 1.135 8 residues pruned to eliminate duplicates Z: 46 33.095 2.182 0.809 0.501 0.844 0.711 CB 1.479 63 residues pruned to eliminate duplicates Z: 18 35.870 2.119 1.224 0.931 0.882 0.706 CB 1.462 Z: 6 4.898 1.920 0.548 0.387 0.800 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 14 18.229 2.143 0.581 0.555 1.000 0.769 CB 1.414 14 residues pruned to eliminate duplicates Z: 6 6.806 1.347 0.726 0.749 1.000 0.600 CA 1.049 Using tripeptides from previous cycle as seeds Z: 21 43.218 2.179 1.146 0.838 1.000 0.700 CB 1.545 18 residues pruned to eliminate duplicates Z: 19 44.888 2.300 1.103 0.868 1.000 0.889 CB 1.600 19 residues pruned to eliminate duplicates Z: 19 44.840 2.327 1.303 0.813 1.000 0.500 CB 1.501 20 residues pruned to eliminate duplicates Z: 20 42.901 2.238 1.228 0.822 0.947 0.737 CB 1.576 20 residues pruned to eliminate duplicates Z: 42 44.870 2.233 1.002 0.599 0.927 0.683 CB 1.539 62 residues pruned to eliminate duplicates Z: 38 40.556 2.147 1.011 0.559 0.946 0.622 CB 1.542 6 residues pruned to eliminate duplicates Z: 19 44.386 2.324 1.220 0.796 1.000 0.500 CB 1.564 19 residues pruned to eliminate duplicates Z: 36 42.842 2.209 1.017 0.612 0.943 0.686 CB 1.551 38 residues pruned to eliminate duplicates Z: 20 39.115 2.296 1.176 0.737 1.000 0.842 CB 1.453 20 residues pruned to eliminate duplicates Z: 118 67.718 2.236 0.887 0.590 0.923 0.667 CB 1.475 115 residues pruned to eliminate duplicates Z: 12 14.725 1.909 0.845 0.820 0.909 0.818 CB 1.050 12 residues pruned to eliminate duplicates Z: 13 12.968 2.131 0.435 0.639 0.917 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 59 48.704 2.251 0.769 0.577 0.948 0.707 CB 1.574 59 residues pruned to eliminate duplicates Z: 56 51.967 2.265 0.865 0.610 0.945 0.727 CB 1.582 56 residues pruned to eliminate duplicates Z: 58 47.276 2.214 0.911 0.525 0.930 0.632 CB 1.554 58 residues pruned to eliminate duplicates Z: 10 23.156 2.322 0.957 0.695 0.889 0.778 CB 1.599 10 residues pruned to eliminate duplicates Z: 59 47.433 2.282 0.741 0.577 0.931 0.655 CB 1.564 59 residues pruned to eliminate duplicates Z: 10 21.602 2.314 0.798 0.705 0.889 0.667 CB 1.616 10 residues pruned to eliminate duplicates Z: 59 52.937 2.270 0.840 0.604 0.966 0.655 CB 1.562 59 residues pruned to eliminate duplicates Z: 60 50.496 2.279 0.832 0.581 0.949 0.695 CB 1.534 60 residues pruned to eliminate duplicates Z: 58 53.321 2.289 0.867 0.621 0.947 0.667 CB 1.557 58 residues pruned to eliminate duplicates Z: 61 53.567 2.262 0.950 0.583 0.967 0.683 CB 1.497 61 residues pruned to eliminate duplicates Z: 32 41.496 2.272 0.818 0.747 0.903 0.613 CB 1.602 32 residues pruned to eliminate duplicates Z: 58 54.469 2.270 0.920 0.600 0.965 0.649 CB 1.560 58 residues pruned to eliminate duplicates Z: 84 54.638 2.146 0.868 0.553 0.928 0.651 CB 1.532 84 residues pruned to eliminate duplicates Z: 60 47.950 2.244 0.841 0.585 0.915 0.559 CB 1.522 60 residues pruned to eliminate duplicates Z: 59 50.727 2.263 0.860 0.591 0.948 0.638 CB 1.530 59 residues pruned to eliminate duplicates Z: 48 48.606 2.192 1.023 0.627 0.957 0.553 CB 1.481 48 residues pruned to eliminate duplicates Z: 46 54.601 2.276 0.958 0.664 1.000 0.667 CB 1.569 46 residues pruned to eliminate duplicates Z: 33 43.716 2.236 0.982 0.751 0.969 0.562 CB 1.438 33 residues pruned to eliminate duplicates Z: 94 56.420 2.148 0.858 0.551 0.925 0.570 CB 1.508 94 residues pruned to eliminate duplicates Z: 80 60.191 2.268 0.960 0.583 0.937 0.595 CB 1.502 80 residues pruned to eliminate duplicates Z: 65 46.402 2.170 0.883 0.568 0.906 0.531 CB 1.466 65 residues pruned to eliminate duplicates Z: 59 46.411 2.218 0.863 0.570 0.914 0.603 CB 1.508 59 residues pruned to eliminate duplicates Z: 111 71.151 2.267 0.862 0.606 0.927 0.591 CB 1.567 111 residues pruned to eliminate duplicates Z: 46 51.003 2.252 1.012 0.665 0.933 0.600 CB 1.543 46 residues pruned to eliminate duplicates Z: 59 51.744 2.246 0.919 0.618 0.931 0.638 CB 1.515 59 residues pruned to eliminate duplicates Z: 49 48.054 2.240 0.917 0.596 0.917 0.583 CB 1.608 49 residues pruned to eliminate duplicates Z: 59 52.914 2.280 0.902 0.608 0.948 0.724 CB 1.526 59 residues pruned to eliminate duplicates Z: 61 55.437 2.227 0.927 0.624 0.967 0.550 CB 1.536 61 residues pruned to eliminate duplicates Z: 37 44.201 2.167 0.945 0.675 0.944 0.556 CB 1.576 37 residues pruned to eliminate duplicates Z: 50 48.749 2.265 0.964 0.587 0.939 0.551 CB 1.534 50 residues pruned to eliminate duplicates Z: 56 54.121 2.268 0.915 0.619 0.945 0.600 CB 1.588 56 residues pruned to eliminate duplicates Z: 55 59.417 2.300 1.068 0.633 0.963 0.685 CB 1.558 55 residues pruned to eliminate duplicates Z: 58 48.339 2.226 0.881 0.569 0.965 0.596 CB 1.483 58 residues pruned to eliminate duplicates Z: 57 46.563 2.202 0.839 0.538 0.946 0.571 CB 1.563 57 residues pruned to eliminate duplicates Z: 57 54.354 2.283 0.939 0.627 0.946 0.696 CB 1.538 57 residues pruned to eliminate duplicates Z: 60 52.027 2.244 0.961 0.594 0.949 0.542 CB 1.482 60 residues pruned to eliminate duplicates Z: 119 73.707 2.269 0.905 0.591 0.941 0.593 CB 1.530 119 residues pruned to eliminate duplicates Z: 50 56.607 2.287 1.029 0.640 0.959 0.694 CB 1.593 50 residues pruned to eliminate duplicates Z: 51 48.830 2.243 0.939 0.577 0.960 0.600 CB 1.535 51 residues pruned to eliminate duplicates Z: 54 44.809 2.252 0.899 0.532 0.887 0.585 CB 1.573 54 residues pruned to eliminate duplicates Z: 80 65.396 2.299 0.962 0.610 0.949 0.582 CB 1.548 80 residues pruned to eliminate duplicates Z: 53 44.050 2.209 0.877 0.546 0.904 0.500 CB 1.558 53 residues pruned to eliminate duplicates Z: 56 52.746 2.248 0.993 0.599 0.927 0.600 CB 1.558 56 residues pruned to eliminate duplicates Z: 51 48.120 2.220 0.954 0.561 0.940 0.680 CB 1.573 51 residues pruned to eliminate duplicates Z: 22 18.608 2.228 0.651 0.342 0.857 0.619 CB 1.530 22 residues pruned to eliminate duplicates Z: 146 73.085 2.189 0.881 0.559 0.917 0.648 CB 1.517 146 residues pruned to eliminate duplicates Z: 121 74.976 2.275 0.926 0.593 0.917 0.600 CB 1.559 121 residues pruned to eliminate duplicates Z: 120 77.088 2.290 0.892 0.583 0.958 0.630 CB 1.571 120 residues pruned to eliminate duplicates Z: 75 53.336 2.280 0.798 0.551 0.932 0.595 CB 1.543 75 residues pruned to eliminate duplicates Z: 60 51.297 2.258 0.954 0.565 0.932 0.678 CB 1.524 60 residues pruned to eliminate duplicates Z: 58 51.552 2.258 0.850 0.604 0.947 0.579 CB 1.563 58 residues pruned to eliminate duplicates Z: 58 54.874 2.274 1.030 0.604 0.947 0.667 CB 1.505 58 residues pruned to eliminate duplicates Z: 36 30.023 2.182 0.810 0.516 0.829 0.514 CB 1.526 36 residues pruned to eliminate duplicates Z: 51 48.467 2.230 1.021 0.563 0.940 0.600 CB 1.522 51 residues pruned to eliminate duplicates Z: 17 8.191 1.935 0.318 0.297 0.812 0.500 CB 1.239 17 residues pruned to eliminate duplicates Z: 120 77.317 2.278 0.887 0.611 0.941 0.655 CB 1.576 120 residues pruned to eliminate duplicates Z: 69 61.309 2.288 0.895 0.624 0.956 0.662 CB 1.596 69 residues pruned to eliminate duplicates Z: 120 82.720 2.309 0.949 0.626 0.924 0.689 CB 1.620 120 residues pruned to eliminate duplicates Z: 47 32.822 2.165 0.736 0.486 0.848 0.478 CB 1.541 47 residues pruned to eliminate duplicates Z: 120 82.722 2.302 0.993 0.606 0.950 0.655 CB 1.573 120 residues pruned to eliminate duplicates Z: 19 28.008 2.178 0.657 0.790 0.944 0.611 CB 1.501 19 residues pruned to eliminate duplicates Z: 77 59.526 2.239 0.947 0.655 0.921 0.566 CB 1.473 77 residues pruned to eliminate duplicates Z: 65 58.307 2.282 0.974 0.599 0.922 0.594 CB 1.597 65 residues pruned to eliminate duplicates Z: 63 52.691 2.289 0.863 0.608 0.871 0.629 CB 1.626 63 residues pruned to eliminate duplicates Z: 67 58.666 2.325 0.876 0.608 0.939 0.561 CB 1.590 67 residues pruned to eliminate duplicates Z: 36 37.218 2.242 0.983 0.610 0.886 0.543 CB 1.439 36 residues pruned to eliminate duplicates Z: 73 65.422 2.277 1.067 0.624 0.958 0.653 CB 1.521 73 residues pruned to eliminate duplicates Z: 114 75.593 2.268 0.973 0.583 0.947 0.655 CB 1.549 114 residues pruned to eliminate duplicates Z: 71 61.498 2.309 0.913 0.605 0.957 0.671 CB 1.573 71 residues pruned to eliminate duplicates Z: 120 74.344 2.276 0.878 0.590 0.941 0.613 CB 1.554 120 residues pruned to eliminate duplicates Z: 51 46.297 2.255 0.892 0.584 0.900 0.700 CB 1.573 51 residues pruned to eliminate duplicates Z: 121 74.032 2.271 0.887 0.602 0.933 0.675 CB 1.533 121 residues pruned to eliminate duplicates Z: 62 53.384 2.306 0.887 0.585 0.902 0.656 CB 1.605 62 residues pruned to eliminate duplicates Z: 46 42.806 2.282 0.828 0.557 0.911 0.644 CB 1.588 46 residues pruned to eliminate duplicates Z: 37 33.827 2.154 0.881 0.577 0.944 0.611 CB 1.368 37 residues pruned to eliminate duplicates Z: 45 35.202 2.189 0.857 0.501 0.864 0.614 CB 1.510 45 residues pruned to eliminate duplicates Z: 45 35.433 2.179 0.748 0.501 0.886 0.636 CB 1.581 45 residues pruned to eliminate duplicates Z: 67 53.269 2.246 0.772 0.592 0.955 0.667 CB 1.580 67 residues pruned to eliminate duplicates Z: 47 33.130 2.124 0.703 0.482 0.870 0.522 CB 1.581 47 residues pruned to eliminate duplicates Z: 71 54.561 2.286 0.820 0.557 0.929 0.657 CB 1.598 71 residues pruned to eliminate duplicates Z: 44 37.691 2.216 0.785 0.527 0.953 0.651 CB 1.484 44 residues pruned to eliminate duplicates Z: 44 33.376 2.166 0.763 0.524 0.884 0.535 CB 1.473 44 residues pruned to eliminate duplicates Z: 44 35.426 2.161 0.789 0.529 0.930 0.674 CB 1.460 44 residues pruned to eliminate duplicates Z: 74 56.909 2.255 0.979 0.583 0.904 0.630 CB 1.525 74 residues pruned to eliminate duplicates Z: 39 34.230 2.154 0.772 0.542 0.895 0.658 CB 1.560 39 residues pruned to eliminate duplicates Z: 37 34.733 2.207 0.741 0.514 0.917 0.667 CB 1.621 37 residues pruned to eliminate duplicates Z: 36 39.831 2.221 0.903 0.549 0.914 0.714 CB 1.661 36 residues pruned to eliminate duplicates Z: 41 42.843 2.249 0.878 0.574 0.950 0.675 CB 1.571 41 residues pruned to eliminate duplicates Z: 40 36.279 2.150 0.946 0.507 0.923 0.667 CB 1.494 40 residues pruned to eliminate duplicates Z: 33 35.261 2.195 0.721 0.635 0.969 0.656 CB 1.501 33 residues pruned to eliminate duplicates Z: 38 34.193 2.151 0.800 0.547 0.919 0.703 CB 1.509 38 residues pruned to eliminate duplicates Z: 36 35.707 2.203 0.716 0.573 0.943 0.686 CB 1.578 36 residues pruned to eliminate duplicates Z: 45 43.237 2.149 0.869 0.577 0.932 0.682 CA 1.617 53 residues pruned to eliminate duplicates Z: 43 42.838 2.215 0.853 0.584 0.952 0.714 CB 1.560 43 residues pruned to eliminate duplicates Z: 46 33.865 2.139 0.794 0.527 0.889 0.600 CB 1.441 46 residues pruned to eliminate duplicates Z: 43 32.796 2.091 0.881 0.539 0.881 0.548 CB 1.405 43 residues pruned to eliminate duplicates Z: 38 39.413 2.201 0.943 0.565 0.892 0.703 CB 1.595 38 residues pruned to eliminate duplicates Z: 39 41.184 2.195 0.985 0.584 0.974 0.711 CB 1.452 39 residues pruned to eliminate duplicates Z: 118 85.078 2.281 1.050 0.631 0.957 0.650 CB 1.554 120 residues pruned to eliminate duplicates Z: 8 6.808 1.449 0.334 0.891 1.000 0.714 CB 0.957 7 residues pruned to eliminate duplicates Z: 8 5.711 1.466 0.400 0.865 0.857 0.714 CB 0.899 8 residues pruned to eliminate duplicates Z: 8 5.542 1.495 0.305 0.741 1.000 0.571 CB 0.865 8 residues pruned to eliminate duplicates Z: 8 5.881 1.498 0.315 0.742 1.000 0.714 CB 0.909 8 residues pruned to eliminate duplicates Z: 50 28.688 1.880 0.605 0.639 0.898 0.653 CB 1.328 58 residues pruned to eliminate duplicates Z: 8 5.599 1.473 0.359 0.737 1.000 0.429 CB 0.855 Z: 8 3.817 1.474 0.399 0.608 1.000 0.714 CB 0.632 8 residues pruned to eliminate duplicates Z: 28 25.508 1.961 0.573 0.710 0.963 0.778 CB 1.365 28 residues pruned to eliminate duplicates Z: 26 30.729 1.995 0.826 0.746 0.960 0.640 CB 1.410 26 residues pruned to eliminate duplicates Z: 17 35.505 2.041 0.834 0.942 1.000 0.750 CA 1.644 17 residues pruned to eliminate duplicates Z: 29 24.908 1.824 0.616 0.746 0.964 0.679 CB 1.329 28 residues pruned to eliminate duplicates Z: 17 30.631 2.014 0.784 0.932 0.938 0.562 CB 1.588 17 residues pruned to eliminate duplicates Z: 118 53.754 2.028 0.781 0.565 0.915 0.624 CB 1.412 60 residues pruned to eliminate duplicates Z: 17 35.168 2.035 0.798 0.940 1.000 0.562 CA 1.669 17 residues pruned to eliminate duplicates Z: 47 27.628 1.887 0.767 0.614 0.935 0.587 CB 1.173 47 residues pruned to eliminate duplicates Z: 109 60.243 2.105 0.819 0.595 0.935 0.676 CB 1.478 118 residues pruned to eliminate duplicates Z: 17 31.979 2.016 0.838 0.938 0.938 0.750 CB 1.601 17 residues pruned to eliminate duplicates Z: 60 33.100 1.919 0.697 0.561 0.966 0.559 CB 1.290 51 residues pruned to eliminate duplicates Z: 18 34.734 1.975 0.868 0.889 1.000 0.882 CA 1.644 18 residues pruned to eliminate duplicates Z: 49 33.721 2.012 0.701 0.607 0.938 0.667 CB 1.371 49 residues pruned to eliminate duplicates Z: 20 28.621 1.996 0.707 0.848 0.947 0.737 CB 1.509 20 residues pruned to eliminate duplicates Z: 68 48.477 2.100 0.814 0.569 0.940 0.537 CB 1.547 68 residues pruned to eliminate duplicates Z: 51 32.146 2.015 0.629 0.563 0.960 0.660 CB 1.357 51 residues pruned to eliminate duplicates Z: 46 37.192 2.055 0.795 0.605 0.956 0.578 CB 1.423 46 residues pruned to eliminate duplicates Z: 118 58.933 2.036 0.825 0.572 0.957 0.598 CB 1.429 118 residues pruned to eliminate duplicates Z: 19 35.976 2.051 1.077 0.848 0.944 0.667 CB 1.564 29 residues pruned to eliminate duplicates Z: 7 3.095 1.476 0.722 0.203 0.833 0.333 CB 0.848 7 residues pruned to eliminate duplicates Z: 49 33.177 2.122 0.736 0.479 0.875 0.667 CB 1.518 49 residues pruned to eliminate duplicates Z: 9 10.618 2.176 0.791 0.364 0.875 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 23 19.741 2.071 0.711 0.336 0.955 0.545 CB 1.489 23 residues pruned to eliminate duplicates Z: 23 19.838 2.105 0.736 0.381 0.909 0.591 CB 1.446 23 residues pruned to eliminate duplicates Z: 83 50.815 2.102 0.901 0.549 0.915 0.671 CB 1.463 83 residues pruned to eliminate duplicates Z: 23 18.382 2.058 0.776 0.307 0.909 0.591 CB 1.461 23 residues pruned to eliminate duplicates Z: 86 49.847 2.194 0.768 0.521 0.894 0.588 CB 1.526 86 residues pruned to eliminate duplicates Z: 75 46.030 2.090 0.807 0.537 0.919 0.608 CB 1.486 75 residues pruned to eliminate duplicates Z: 15 12.105 1.964 0.529 0.280 0.929 0.500 CB 1.487 15 residues pruned to eliminate duplicates Z: 22 19.055 2.125 0.592 0.341 1.000 0.571 CB 1.462 22 residues pruned to eliminate duplicates Z: 81 51.362 2.116 0.856 0.536 0.950 0.637 CB 1.487 81 residues pruned to eliminate duplicates Z: 7 3.301 1.699 0.005 0.425 1.000 0.333 CB 0.853 7 residues pruned to eliminate duplicates Z: 63 44.777 2.093 0.863 0.592 0.903 0.710 CB 1.479 63 residues pruned to eliminate duplicates Z: 28 41.884 2.188 0.840 0.731 1.000 0.667 CB 1.626 28 residues pruned to eliminate duplicates Z: 61 46.789 2.128 0.855 0.619 0.900 0.683 CB 1.519 61 residues pruned to eliminate duplicates Z: 63 48.943 2.106 0.872 0.625 0.935 0.661 CB 1.498 63 residues pruned to eliminate duplicates Z: 17 32.771 2.327 0.970 0.673 0.875 0.688 CA 1.741 17 residues pruned to eliminate duplicates Z: 63 51.039 2.124 1.017 0.614 0.919 0.694 CB 1.478 63 residues pruned to eliminate duplicates Z: 62 50.055 2.131 0.956 0.628 0.918 0.721 CB 1.485 62 residues pruned to eliminate duplicates Z: 29 37.419 2.162 0.991 0.656 0.893 0.643 CB 1.592 29 residues pruned to eliminate duplicates Z: 63 52.166 2.118 1.053 0.615 0.903 0.677 CB 1.513 63 residues pruned to eliminate duplicates Z: 57 56.068 2.162 0.986 0.716 0.929 0.679 CB 1.545 63 residues pruned to eliminate duplicates Z: 15 38.424 2.314 1.000 0.809 0.929 0.643 CA 1.826 15 residues pruned to eliminate duplicates Z: 64 48.903 2.106 0.809 0.606 0.937 0.683 CB 1.561 64 residues pruned to eliminate duplicates Z: 52 43.562 2.190 0.843 0.563 0.902 0.588 CB 1.576 52 residues pruned to eliminate duplicates Z: 63 47.460 2.106 0.808 0.627 0.952 0.694 CB 1.476 63 residues pruned to eliminate duplicates Z: 48 38.638 2.067 0.823 0.621 0.915 0.660 CB 1.459 48 residues pruned to eliminate duplicates Z: 102 58.837 2.144 0.855 0.575 0.911 0.663 CB 1.504 158 residues pruned to eliminate duplicates Z: 7 14.305 1.679 1.108 0.791 1.000 0.667 CA 1.278 7 residues pruned to eliminate duplicates Z: 28 35.093 2.139 0.866 0.629 0.889 0.630 CA 1.686 28 residues pruned to eliminate duplicates Z: 43 35.112 2.119 0.723 0.543 0.905 0.667 CB 1.573 43 residues pruned to eliminate duplicates Z: 42 29.793 2.072 0.661 0.473 0.927 0.610 CB 1.500 42 residues pruned to eliminate duplicates Z: 52 32.529 2.067 0.797 0.475 0.902 0.686 CB 1.394 52 residues pruned to eliminate duplicates Z: 6 4.342 1.560 0.221 0.607 0.800 0.400 O 1.151 222 residues left after pruning, divided into chains as follows: A: 222 CC for partial structure against native data = 39.86 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.451, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.640, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.653, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.668, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.792 for dens.mod. cycle 9 TimeTaking 134.23