null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:26:32 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: ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.ins Phases from ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.phi Native data from ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.hkl Listing output to ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.lst Phases output to ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 2 2 Allowed origin shift code: 9 31332 Reflections read from file ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.phi 31332 Reflections read from file ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.hkl 31332 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000069h^2 +0.000069k^2 -0.000041l^2 +0.000000kl +0.000000hl +0.000000hk 42 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 25 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.665 = 0.300, Contrast = 0.452, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.780 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.709, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1220 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 37.726 2.134 1.158 0.900 1.000 0.733 CB 1.512 B: 21 30.481 2.150 0.647 0.895 0.950 0.750 CA 1.452 C: 15 34.520 2.204 0.892 0.932 1.000 0.786 CB 1.545 16 residues pruned to eliminate duplicates D: 46 29.476 2.148 0.818 0.409 0.911 0.533 CB 1.358 E: 21 18.916 2.149 0.809 0.398 0.900 0.500 CB 1.347 21 residues pruned to eliminate duplicates F: 32 30.121 2.158 0.963 0.439 0.968 0.548 CB 1.405 32 residues pruned to eliminate duplicates G: 15 33.591 2.171 0.865 0.916 1.000 0.929 CB 1.566 14 residues pruned to eliminate duplicates H: 21 29.317 2.122 1.192 0.724 1.000 0.450 CB 1.151 I: 21 32.385 2.131 0.726 0.904 0.950 0.800 CB 1.476 21 residues pruned to eliminate duplicates J: 18 34.163 2.316 0.651 0.930 1.000 0.941 CB 1.515 18 residues pruned to eliminate duplicates K: 24 18.704 2.129 0.820 0.429 0.870 0.609 CB 1.247 L: 19 15.879 2.063 0.897 0.435 0.889 0.722 CB 1.151 19 residues pruned to eliminate duplicates M: 12 18.922 2.165 0.978 0.469 1.000 0.636 CB 1.375 N: 17 20.082 2.011 0.523 0.863 0.875 0.812 CB 1.375 17 residues pruned to eliminate duplicates O: 13 17.429 2.139 1.105 0.411 0.750 0.583 CB 1.636 9 residues pruned to eliminate duplicates P: 43 27.316 2.031 0.735 0.428 0.952 0.571 CB 1.353 46 residues pruned to eliminate duplicates Q: 12 13.360 2.154 0.104 0.920 1.000 0.909 CB 1.192 R: 7 8.331 1.903 0.736 0.572 0.833 0.667 CB 1.152 S: 23 20.840 2.071 0.722 0.417 0.909 0.636 CB 1.494 T: 20 32.609 2.210 0.616 0.939 1.000 0.947 CA 1.455 20 residues pruned to eliminate duplicates U: 19 40.815 2.253 0.969 0.926 1.000 0.889 CB 1.520 21 residues pruned to eliminate duplicates V: 21 31.763 2.146 0.679 0.880 1.000 0.700 CB 1.428 21 residues pruned to eliminate duplicates W: 12 12.352 2.138 0.390 0.340 1.000 0.636 CA 1.492 11 residues pruned to eliminate duplicates X: 29 33.180 2.112 0.926 0.500 1.000 0.714 CB 1.541 29 residues pruned to eliminate duplicates Y: 29 31.592 2.139 1.102 0.637 0.929 0.536 CB 1.257 19 residues pruned to eliminate duplicates Z: 14 17.779 2.054 0.612 0.841 1.000 0.538 CB 1.111 13 residues pruned to eliminate duplicates Z: 17 31.641 2.079 1.014 0.902 1.000 0.875 CB 1.348 17 residues pruned to eliminate duplicates Z: 20 34.830 2.211 0.708 0.933 0.947 0.737 CB 1.558 20 residues pruned to eliminate duplicates Z: 13 9.596 2.063 0.388 0.389 0.833 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 23 18.054 2.008 0.922 0.444 0.909 0.545 CB 1.162 23 residues pruned to eliminate duplicates Z: 32 31.728 2.136 1.017 0.428 0.935 0.677 CB 1.523 27 residues pruned to eliminate duplicates Z: 43 24.515 1.990 0.817 0.429 0.881 0.595 CB 1.279 43 residues pruned to eliminate duplicates Z: 17 27.650 2.019 0.984 0.918 0.938 0.812 CB 1.298 17 residues pruned to eliminate duplicates Z: 15 15.937 2.005 0.642 0.418 0.929 0.500 CB 1.517 Z: 28 22.667 2.190 0.672 0.437 0.926 0.630 CB 1.374 33 residues pruned to eliminate duplicates Z: 16 34.855 2.137 1.161 0.937 0.933 0.867 CB 1.453 16 residues pruned to eliminate duplicates Z: 7 6.686 1.777 0.646 0.562 0.667 0.667 CB 1.318 Z: 7 8.457 1.956 0.818 0.476 0.667 0.500 CA 1.492 Z: 16 15.665 2.094 0.648 0.326 0.933 0.600 CB 1.519 14 residues pruned to eliminate duplicates Z: 12 13.315 2.001 0.670 0.901 1.000 0.727 CB 0.858 12 residues pruned to eliminate duplicates Z: 15 15.401 1.995 0.670 0.442 0.929 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 15 11.472 2.048 0.886 0.356 0.786 0.714 CB 1.180 7 residues pruned to eliminate duplicates Z: 29 26.094 1.998 0.842 0.632 0.964 0.607 CB 1.227 29 residues pruned to eliminate duplicates Z: 15 14.571 1.989 0.770 0.460 0.929 0.571 CB 1.241 15 residues pruned to eliminate duplicates Z: 9 11.120 1.765 0.566 0.556 1.000 0.625 CB 1.347 Z: 7 8.744 1.945 0.414 0.474 0.833 0.500 CA 1.600 7 residues pruned to eliminate duplicates Z: 29 26.524 2.059 0.907 0.481 0.929 0.679 CB 1.402 29 residues pruned to eliminate duplicates Z: 25 15.357 2.014 0.786 0.376 0.833 0.542 CB 1.193 25 residues pruned to eliminate duplicates Z: 22 15.814 2.058 0.741 0.397 0.857 0.524 CB 1.252 22 residues pruned to eliminate duplicates Z: 15 32.270 2.064 1.161 0.904 1.000 0.714 CB 1.377 15 residues pruned to eliminate duplicates Z: 7 12.424 2.033 0.823 0.642 1.000 0.833 CB 1.198 Z: 8 7.941 2.027 0.407 0.249 1.000 0.429 CA 1.405 8 residues pruned to eliminate duplicates Z: 24 15.098 1.908 0.907 0.335 0.826 0.696 CB 1.255 6 residues pruned to eliminate duplicates Z: 19 15.510 1.865 0.461 0.600 0.889 0.722 CA 1.372 19 residues pruned to eliminate duplicates Z: 27 23.864 2.012 0.856 0.482 0.923 0.654 CB 1.382 27 residues pruned to eliminate duplicates Z: 7 3.875 1.548 0.580 0.239 0.833 0.333 CB 1.050 Z: 19 36.969 2.297 0.780 0.938 0.944 0.667 CB 1.570 19 residues pruned to eliminate duplicates Z: 45 24.675 2.050 0.678 0.438 0.886 0.545 CB 1.301 45 residues pruned to eliminate duplicates Z: 22 19.592 2.127 0.572 0.445 0.905 0.667 CB 1.495 23 residues pruned to eliminate duplicates Z: 22 37.502 2.100 1.038 0.884 0.952 0.714 CB 1.450 19 residues pruned to eliminate duplicates Z: 15 36.949 2.191 1.178 0.908 1.000 0.643 CB 1.470 15 residues pruned to eliminate duplicates Z: 20 19.667 2.155 0.787 0.394 0.895 0.684 CB 1.465 18 residues pruned to eliminate duplicates Z: 20 43.573 2.186 1.275 0.955 0.947 0.579 CB 1.459 22 residues pruned to eliminate duplicates Z: 20 42.432 2.216 1.064 0.942 1.000 0.842 CB 1.476 20 residues pruned to eliminate duplicates Z: 67 32.284 2.112 0.783 0.357 0.879 0.576 CB 1.402 68 residues pruned to eliminate duplicates Z: 8 9.364 1.799 0.540 0.603 1.000 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 11 7.321 1.972 0.490 0.326 0.800 0.500 CB 1.193 11 residues pruned to eliminate duplicates Z: 24 20.755 2.095 0.940 0.361 0.913 0.739 CB 1.354 25 residues pruned to eliminate duplicates Z: 10 7.383 1.867 0.466 0.222 1.000 0.444 CB 1.245 9 residues pruned to eliminate duplicates Z: 22 15.017 2.136 0.751 0.340 0.810 0.429 CB 1.288 20 residues pruned to eliminate duplicates Z: 12 18.165 2.165 0.533 0.897 1.000 0.818 CB 1.181 12 residues pruned to eliminate duplicates Z: 14 34.543 2.187 1.108 0.935 1.000 0.462 CB 1.449 14 residues pruned to eliminate duplicates Z: 36 21.520 2.078 0.790 0.387 0.829 0.629 CB 1.330 36 residues pruned to eliminate duplicates Z: 34 23.455 2.097 0.817 0.444 0.909 0.606 CB 1.249 34 residues pruned to eliminate duplicates Z: 8 5.891 1.878 0.679 0.455 0.571 0.571 CA 1.294 Z: 27 25.812 2.031 0.960 0.457 0.923 0.692 CB 1.440 27 residues pruned to eliminate duplicates Z: 8 14.233 1.892 0.793 0.683 0.857 0.714 CB 1.564 8 residues pruned to eliminate duplicates Z: 7 9.947 1.843 0.676 0.689 0.833 0.833 CA 1.326 7 residues pruned to eliminate duplicates Z: 13 12.963 1.995 0.595 0.872 1.000 0.833 CB 0.858 13 residues pruned to eliminate duplicates Z: 19 37.955 2.225 0.985 0.930 1.000 0.833 CB 1.416 19 residues pruned to eliminate duplicates Z: 21 17.240 2.007 1.013 0.372 0.850 0.550 CB 1.287 21 residues pruned to eliminate duplicates Z: 16 12.523 1.896 0.729 0.341 0.867 0.467 CB 1.353 16 residues pruned to eliminate duplicates Z: 8 8.799 1.989 0.855 0.451 0.714 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 40 25.991 2.114 0.890 0.410 0.872 0.667 CB 1.313 44 residues pruned to eliminate duplicates Z: 25 15.653 2.040 0.627 0.348 0.792 0.667 CB 1.433 25 residues pruned to eliminate duplicates Z: 26 14.268 2.003 0.705 0.346 0.880 0.440 CB 1.123 26 residues pruned to eliminate duplicates Z: 13 14.293 1.984 0.726 0.909 1.000 0.917 CB 0.855 13 residues pruned to eliminate duplicates Z: 17 14.440 1.982 0.708 0.652 0.812 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 54 27.233 2.122 0.855 0.344 0.887 0.642 CB 1.270 57 residues pruned to eliminate duplicates Z: 6 2.572 1.477 0.610 0.777 0.800 0.400 CA 0.474 6 residues pruned to eliminate duplicates Z: 8 8.741 1.793 1.036 0.416 0.857 0.571 CB 1.152 7 residues pruned to eliminate duplicates Z: 7 7.623 1.809 0.947 0.512 0.667 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 39 24.538 2.131 0.722 0.418 0.868 0.553 CB 1.361 39 residues pruned to eliminate duplicates Z: 19 35.389 2.246 0.799 0.927 1.000 0.778 CB 1.446 19 residues pruned to eliminate duplicates Z: 6 9.822 1.982 0.811 0.601 0.800 0.800 CA 1.390 6 residues pruned to eliminate duplicates Z: 18 12.062 1.994 0.509 0.425 0.882 0.647 CB 1.190 18 residues pruned to eliminate duplicates Z: 15 15.896 1.988 0.326 0.876 1.000 0.714 CB 1.172 13 residues pruned to eliminate duplicates Z: 27 20.850 2.092 0.698 0.457 0.846 0.654 CB 1.421 27 residues pruned to eliminate duplicates Z: 7 9.786 2.086 0.348 0.611 0.833 0.667 CA 1.535 8 residues pruned to eliminate duplicates Z: 21 10.903 2.064 0.666 0.391 0.850 0.600 CB 0.936 21 residues pruned to eliminate duplicates Z: 26 26.126 2.087 0.832 0.504 0.920 0.640 CB 1.479 26 residues pruned to eliminate duplicates Z: 19 40.154 2.299 0.856 0.937 1.000 0.722 CB 1.543 19 residues pruned to eliminate duplicates Z: 43 28.771 2.052 0.880 0.460 0.905 0.595 CB 1.326 43 residues pruned to eliminate duplicates Z: 11 8.076 1.903 0.289 0.414 0.900 0.500 CB 1.266 11 residues pruned to eliminate duplicates Z: 12 16.621 2.024 0.715 0.921 1.000 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 7 4.205 1.973 0.358 0.538 0.500 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 12 18.739 2.142 0.805 0.934 0.909 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 11 9.533 1.998 0.286 0.934 1.000 0.700 CB 0.818 11 residues pruned to eliminate duplicates Z: 23 17.068 2.071 0.682 0.361 0.909 0.773 CB 1.335 23 residues pruned to eliminate duplicates Z: 18 16.161 2.067 0.705 0.459 0.882 0.588 CB 1.314 18 residues pruned to eliminate duplicates Z: 30 23.703 2.029 0.793 0.448 0.897 0.517 CB 1.423 30 residues pruned to eliminate duplicates Z: 51 19.540 2.053 0.657 0.312 0.860 0.540 CB 1.164 51 residues pruned to eliminate duplicates Z: 20 35.378 2.188 0.790 0.880 1.000 0.895 CB 1.502 20 residues pruned to eliminate duplicates Z: 6 3.043 1.830 -0.080 0.478 0.800 0.400 CB 1.033 5 residues pruned to eliminate duplicates Z: 48 29.674 2.120 0.791 0.425 0.851 0.596 CB 1.448 48 residues pruned to eliminate duplicates Z: 28 28.113 2.102 0.916 0.698 0.963 0.741 CB 1.165 29 residues pruned to eliminate duplicates Z: 18 20.968 2.047 0.726 0.519 1.000 0.706 CB 1.413 18 residues pruned to eliminate duplicates Z: 26 24.312 1.944 0.929 0.407 0.960 0.600 CB 1.489 26 residues pruned to eliminate duplicates Z: 17 12.948 1.953 0.500 0.363 0.938 0.625 CB 1.366 17 residues pruned to eliminate duplicates Z: 14 12.918 1.962 0.679 0.411 1.000 0.692 CB 1.194 14 residues pruned to eliminate duplicates Z: 12 9.599 1.966 0.392 0.857 1.000 0.545 CB 0.779 12 residues pruned to eliminate duplicates Z: 30 17.210 2.050 0.835 0.312 0.793 0.586 CB 1.319 30 residues pruned to eliminate duplicates Z: 15 11.530 2.023 0.581 0.408 0.857 0.786 CB 1.238 15 residues pruned to eliminate duplicates Z: 15 13.641 1.989 0.670 0.327 0.857 0.714 CB 1.548 15 residues pruned to eliminate duplicates Z: 24 16.004 1.945 0.564 0.445 0.913 0.609 CB 1.271 24 residues pruned to eliminate duplicates Z: 23 19.996 1.942 0.637 0.468 0.955 0.591 CB 1.451 19 residues pruned to eliminate duplicates Z: 11 18.462 2.138 0.967 0.460 1.000 0.800 CB 1.447 12 residues pruned to eliminate duplicates Z: 19 43.179 2.279 1.242 0.932 0.944 0.556 CB 1.474 19 residues pruned to eliminate duplicates Z: 36 19.089 2.094 0.830 0.349 0.800 0.629 CB 1.240 36 residues pruned to eliminate duplicates Z: 42 25.778 2.078 0.699 0.396 0.927 0.488 CB 1.373 42 residues pruned to eliminate duplicates Z: 30 32.685 2.107 1.019 0.669 0.966 0.621 CB 1.264 30 residues pruned to eliminate duplicates Z: 24 17.412 2.096 0.708 0.425 0.826 0.652 CB 1.327 24 residues pruned to eliminate duplicates Z: 25 22.416 2.103 0.691 0.425 0.958 0.708 CB 1.451 25 residues pruned to eliminate duplicates Z: 50 34.059 2.105 0.923 0.464 0.918 0.612 CB 1.358 50 residues pruned to eliminate duplicates Z: 7 6.022 2.057 0.237 0.347 1.000 1.000 CB 1.141 7 residues pruned to eliminate duplicates Z: 32 21.623 2.124 0.672 0.365 0.871 0.677 CB 1.452 32 residues pruned to eliminate duplicates Z: 61 31.412 2.066 0.727 0.418 0.900 0.650 CB 1.375 61 residues pruned to eliminate duplicates Z: 31 25.207 2.063 0.900 0.673 0.867 0.767 CB 1.156 31 residues pruned to eliminate duplicates Z: 41 26.996 2.117 0.793 0.424 0.925 0.525 CB 1.316 41 residues pruned to eliminate duplicates Z: 24 17.884 2.101 0.741 0.350 0.913 0.522 CB 1.315 24 residues pruned to eliminate duplicates Z: 14 9.530 1.825 0.448 0.425 0.769 0.615 CB 1.405 14 residues pruned to eliminate duplicates Z: 21 30.534 2.110 0.554 0.913 1.000 0.900 CB 1.474 21 residues pruned to eliminate duplicates Z: 28 17.476 2.127 0.775 0.333 0.815 0.593 CB 1.313 28 residues pruned to eliminate duplicates Z: 26 21.169 2.143 0.981 0.426 0.800 0.600 CB 1.347 26 residues pruned to eliminate duplicates Z: 25 15.453 2.002 0.635 0.368 0.917 0.583 CB 1.211 25 residues pruned to eliminate duplicates Z: 12 14.991 1.918 0.695 0.413 1.000 0.636 CB 1.523 12 residues pruned to eliminate duplicates Z: 28 24.130 2.040 0.711 0.421 1.000 0.556 CB 1.445 28 residues pruned to eliminate duplicates Z: 19 35.806 2.214 0.838 0.944 1.000 0.889 CB 1.436 19 residues pruned to eliminate duplicates Z: 23 12.738 2.063 0.683 0.358 0.773 0.500 CB 1.180 23 residues pruned to eliminate duplicates Z: 36 20.261 1.966 0.712 0.367 0.914 0.571 CB 1.283 36 residues pruned to eliminate duplicates Z: 23 16.189 2.048 0.517 0.424 0.864 0.500 CB 1.392 23 residues pruned to eliminate duplicates Z: 19 15.570 2.080 0.876 0.377 0.778 0.611 CB 1.379 19 residues pruned to eliminate duplicates Z: 70 30.262 2.044 0.669 0.436 0.899 0.522 CB 1.270 76 residues pruned to eliminate duplicates Z: 12 16.163 1.918 1.248 0.549 0.909 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 25 22.210 2.101 0.750 0.501 0.875 0.667 CB 1.407 25 residues pruned to eliminate duplicates Z: 11 18.601 2.097 1.095 0.919 1.000 0.500 CB 0.943 11 residues pruned to eliminate duplicates Z: 7 2.425 1.598 0.020 0.525 0.833 0.500 CB 0.711 Z: 25 14.295 1.969 0.631 0.360 0.833 0.667 CB 1.268 25 residues pruned to eliminate duplicates Z: 24 16.514 1.975 0.619 0.502 0.870 0.478 CB 1.236 24 residues pruned to eliminate duplicates Z: 16 25.895 2.109 0.516 0.943 1.000 1.000 CB 1.449 16 residues pruned to eliminate duplicates Z: 24 15.401 1.951 0.669 0.460 0.826 0.696 CB 1.244 26 residues pruned to eliminate duplicates Z: 34 25.203 2.105 0.892 0.413 0.939 0.697 CB 1.284 34 residues pruned to eliminate duplicates Z: 14 9.859 2.021 0.623 0.240 0.769 0.538 CB 1.463 14 residues pruned to eliminate duplicates Z: 10 4.458 2.013 0.203 0.206 0.667 0.333 CB 1.304 10 residues pruned to eliminate duplicates Z: 14 10.779 2.103 0.712 0.360 0.846 0.538 CB 1.141 14 residues pruned to eliminate duplicates Z: 25 17.470 2.058 0.680 0.396 0.875 0.458 CB 1.315 25 residues pruned to eliminate duplicates Z: 7 4.014 1.842 0.061 0.437 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 6.029 1.580 0.599 0.521 1.000 0.800 N 1.046 Z: 6 4.719 1.871 0.677 0.465 0.800 0.600 CB 0.872 Z: 21 24.899 2.105 0.940 0.730 1.000 0.700 CB 1.109 21 residues pruned to eliminate duplicates Z: 8 3.010 1.423 0.467 0.356 0.857 0.714 CB 0.743 8 residues pruned to eliminate duplicates Z: 20 16.918 2.091 0.910 0.417 0.842 0.632 CB 1.259 20 residues pruned to eliminate duplicates Z: 6 4.099 1.356 1.114 0.564 1.000 0.400 CB 0.601 5 residues pruned to eliminate duplicates Z: 10 21.414 2.050 1.571 0.634 0.889 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 29 18.631 2.007 0.574 0.327 0.964 0.571 CB 1.396 35 residues pruned to eliminate duplicates Z: 6 2.669 1.662 -0.202 0.497 1.000 0.600 CB 0.903 Z: 14 9.963 1.847 0.423 0.441 0.923 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 24 14.947 2.056 0.616 0.398 0.826 0.696 CB 1.264 24 residues pruned to eliminate duplicates Z: 26 18.903 2.036 0.805 0.373 0.840 0.560 CB 1.403 26 residues pruned to eliminate duplicates Z: 6 6.346 1.472 0.807 0.585 1.000 0.800 C 0.984 Z: 16 16.789 1.889 0.968 0.603 1.000 0.733 CB 1.057 6 residues pruned to eliminate duplicates Z: 15 16.381 2.108 0.650 0.384 0.929 0.500 CB 1.533 30 residues pruned to eliminate duplicates Z: 10 4.565 1.831 0.254 0.272 0.778 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 8.047 1.820 1.011 0.514 0.875 0.500 CB 0.876 9 residues pruned to eliminate duplicates Z: 15 20.602 2.020 0.843 0.555 0.857 0.643 CB 1.635 15 residues pruned to eliminate duplicates Z: 16 39.464 2.002 1.514 0.936 1.000 0.533 CB 1.410 17 residues pruned to eliminate duplicates Z: 12 12.425 1.943 0.677 0.833 1.000 0.727 CB 0.863 12 residues pruned to eliminate duplicates Z: 21 11.649 1.996 0.679 0.374 0.850 0.600 CB 1.047 21 residues pruned to eliminate duplicates Z: 6 5.927 1.908 0.622 0.284 0.800 0.600 CB 1.366 6 residues pruned to eliminate duplicates Z: 19 33.059 2.200 0.528 0.949 1.000 1.000 CB 1.600 19 residues pruned to eliminate duplicates Z: 9 8.681 1.931 0.682 0.417 1.000 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 6 5.404 1.547 0.443 0.702 1.000 0.800 N 0.901 6 residues pruned to eliminate duplicates Z: 15 26.893 2.095 0.965 0.934 0.929 0.429 CB 1.311 15 residues pruned to eliminate duplicates Z: 9 6.057 1.724 0.588 0.229 0.750 0.625 N 1.432 9 residues pruned to eliminate duplicates Z: 7 8.319 1.994 0.757 0.639 0.833 0.833 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 8.964 1.945 0.488 0.365 1.000 0.800 CA 1.601 6 residues pruned to eliminate duplicates Z: 17 29.960 2.105 0.988 0.773 1.000 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 21 18.314 2.140 0.658 0.359 0.950 0.600 CB 1.415 21 residues pruned to eliminate duplicates Z: 10 10.954 1.967 0.929 0.501 0.889 0.778 CB 1.081 10 residues pruned to eliminate duplicates 10 1.628 1.299 0.002 0.288 0.778 0.333 CB 0.680 ? Z: 17 11.343 2.049 0.701 0.289 0.875 0.625 CB 1.179 17 residues pruned to eliminate duplicates Z: 8 7.662 1.798 0.548 0.615 1.000 0.857 CB 0.933 8 residues pruned to eliminate duplicates Z: 6 6.878 1.872 0.369 0.360 1.000 1.000 CA 1.395 6 residues pruned to eliminate duplicates Z: 28 23.567 2.109 0.956 0.410 0.926 0.519 CB 1.304 28 residues pruned to eliminate duplicates Z: 15 25.650 2.023 0.775 0.889 1.000 1.000 CA 1.375 15 residues pruned to eliminate duplicates Z: 30 18.186 1.926 0.702 0.407 0.828 0.517 CB 1.373 30 residues pruned to eliminate duplicates Z: 22 14.328 2.030 0.501 0.364 0.857 0.667 CB 1.386 22 residues pruned to eliminate duplicates Z: 7 7.347 1.914 0.493 0.720 1.000 0.833 CB 0.860 Z: 13 13.838 1.923 0.488 0.911 1.000 1.000 CB 0.989 13 residues pruned to eliminate duplicates Z: 48 28.999 2.047 0.786 0.413 0.915 0.596 CB 1.385 48 residues pruned to eliminate duplicates Z: 17 23.686 2.129 1.070 0.562 1.000 0.688 CB 1.266 17 residues pruned to eliminate duplicates Z: 18 18.793 1.825 0.792 0.445 0.882 0.647 CA 1.673 18 residues pruned to eliminate duplicates Z: 6 8.677 2.054 0.493 0.606 0.800 0.800 CB 1.430 6 residues pruned to eliminate duplicates Z: 20 31.807 2.185 0.680 0.931 1.000 1.000 CB 1.389 20 residues pruned to eliminate duplicates Z: 11 7.978 2.050 0.820 0.371 0.700 0.400 CB 1.109 Z: 11 19.864 2.210 0.874 0.476 1.000 0.800 CB 1.554 11 residues pruned to eliminate duplicates Z: 8 6.336 1.857 0.360 0.440 0.714 0.429 CA 1.411 8 residues pruned to eliminate duplicates Z: 24 20.323 1.989 0.774 0.468 0.913 0.652 CB 1.358 24 residues pruned to eliminate duplicates Z: 9 4.896 1.872 0.561 0.173 0.750 0.500 CB 1.174 9 residues pruned to eliminate duplicates Z: 18 21.494 1.941 0.978 0.680 0.941 0.706 CB 1.223 18 residues pruned to eliminate duplicates Z: 12 8.639 1.885 0.500 0.376 1.000 0.727 CB 1.051 12 residues pruned to eliminate duplicates Z: 26 17.653 2.055 0.650 0.370 0.840 0.480 CB 1.426 26 residues pruned to eliminate duplicates Z: 13 18.779 2.171 0.419 0.895 1.000 0.833 CB 1.261 13 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 60 B: 44 C: 16 D: 20 E: 19 F: 47 G: 32 CC for partial structure against native data = 38.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.472, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.712, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.713, Connect. = 0.789 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1237 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 307 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 33.894 2.147 0.764 0.924 1.000 0.733 CA 1.623 B: 21 34.947 2.191 0.594 0.884 1.000 0.850 CB 1.617 C: 17 30.873 2.119 0.788 0.930 1.000 0.750 CB 1.425 17 residues pruned to eliminate duplicates D: 48 25.921 2.200 0.672 0.359 0.851 0.596 CB 1.407 E: 16 32.640 2.180 0.765 0.922 1.000 1.000 CB 1.541 17 residues pruned to eliminate duplicates F: 13 23.727 2.181 0.450 0.922 0.917 0.917 CA 1.662 13 residues pruned to eliminate duplicates G: 17 30.518 2.100 0.708 0.848 1.000 0.875 CB 1.578 15 residues pruned to eliminate duplicates H: 57 31.535 2.201 0.615 0.411 0.911 0.607 CB 1.429 48 residues pruned to eliminate duplicates I: 23 14.640 2.120 0.748 0.385 0.818 0.636 CB 1.163 23 residues pruned to eliminate duplicates J: 13 14.911 2.132 0.623 0.432 0.917 0.667 CB 1.456 K: 34 29.002 2.300 0.756 0.351 0.909 0.667 CB 1.615 12 residues pruned to eliminate duplicates L: 39 30.819 2.205 0.746 0.462 0.921 0.658 CB 1.466 39 residues pruned to eliminate duplicates M: 35 28.842 2.236 0.902 0.388 0.824 0.735 CB 1.590 33 residues pruned to eliminate duplicates N: 15 28.953 2.199 0.577 0.928 1.000 0.786 CB 1.562 15 residues pruned to eliminate duplicates O: 46 29.538 2.226 0.741 0.384 0.867 0.578 CB 1.482 13 residues pruned to eliminate duplicates P: 14 22.806 2.163 0.798 0.891 1.000 0.692 CB 1.169 Q: 14 17.871 2.177 1.002 0.433 0.769 0.538 CB 1.584 14 residues pruned to eliminate duplicates R: 12 20.966 2.256 0.921 0.492 0.909 0.636 CA 1.617 12 residues pruned to eliminate duplicates S: 40 26.473 2.202 0.827 0.391 0.846 0.564 CB 1.397 14 residues pruned to eliminate duplicates T: 21 32.091 2.258 0.544 0.924 0.900 0.750 CA 1.605 21 residues pruned to eliminate duplicates U: 19 40.844 2.327 0.627 0.946 1.000 0.944 CB 1.758 21 residues pruned to eliminate duplicates V: 24 32.456 2.244 0.869 0.710 0.913 0.652 CB 1.461 15 residues pruned to eliminate duplicates W: 18 32.583 2.256 0.559 0.943 0.941 0.824 CB 1.654 18 residues pruned to eliminate duplicates X: 21 30.138 2.225 0.668 0.905 0.850 0.550 CA 1.521 21 residues pruned to eliminate duplicates Y: 12 18.644 2.229 0.957 0.441 0.818 0.636 CA 1.673 12 residues pruned to eliminate duplicates Z: 12 11.368 2.065 0.610 0.462 0.818 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 38 26.361 2.184 0.735 0.350 0.865 0.649 CB 1.556 38 residues pruned to eliminate duplicates Z: 19 42.861 2.281 0.943 0.957 0.944 0.333 CB 1.657 19 residues pruned to eliminate duplicates Z: 15 23.042 2.213 0.617 0.766 1.000 0.571 CB 1.359 Z: 20 21.896 2.217 0.776 0.438 0.895 0.737 CB 1.521 20 residues pruned to eliminate duplicates Z: 58 32.984 2.223 0.689 0.431 0.860 0.667 CB 1.455 58 residues pruned to eliminate duplicates Z: 36 29.873 2.233 0.932 0.358 0.857 0.657 CB 1.591 38 residues pruned to eliminate duplicates Z: 8 14.374 2.154 0.565 0.615 1.000 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 11 14.489 2.203 0.664 0.476 0.800 0.600 CB 1.600 11 residues pruned to eliminate duplicates Z: 20 21.431 2.207 0.642 0.477 0.947 0.579 CB 1.466 20 residues pruned to eliminate duplicates Z: 12 18.099 2.310 0.923 0.466 0.727 0.636 CA 1.749 12 residues pruned to eliminate duplicates Z: 61 34.338 2.240 0.681 0.326 0.900 0.600 CB 1.584 61 residues pruned to eliminate duplicates Z: 20 31.980 2.320 0.641 0.914 0.842 0.737 CA 1.618 20 residues pruned to eliminate duplicates Z: 12 9.851 2.168 0.596 0.382 0.727 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 19 13.733 2.061 0.583 0.433 0.889 0.611 CB 1.196 19 residues pruned to eliminate duplicates Z: 19 42.862 2.273 0.937 0.942 0.944 0.444 CB 1.685 19 residues pruned to eliminate duplicates Z: 21 42.094 2.262 0.866 0.944 0.950 0.650 CA 1.625 21 residues pruned to eliminate duplicates Z: 23 21.518 2.351 0.566 0.353 0.955 0.591 CB 1.531 24 residues pruned to eliminate duplicates Z: 30 35.396 2.230 0.834 0.675 0.966 0.621 CB 1.417 24 residues pruned to eliminate duplicates Z: 20 17.444 2.162 0.712 0.408 0.895 0.737 CB 1.330 20 residues pruned to eliminate duplicates Z: 13 21.447 2.168 0.663 0.874 1.000 0.833 CB 1.249 13 residues pruned to eliminate duplicates Z: 13 16.814 2.140 0.637 0.401 0.917 0.583 CB 1.678 13 residues pruned to eliminate duplicates Z: 11 21.236 2.358 0.575 0.609 1.000 0.900 CB 1.631 11 residues pruned to eliminate duplicates Z: 14 16.942 2.052 0.635 0.883 1.000 0.769 CB 1.013 14 residues pruned to eliminate duplicates Z: 18 16.664 2.097 0.793 0.352 0.824 0.529 CB 1.533 18 residues pruned to eliminate duplicates Z: 15 35.791 2.224 0.892 0.932 1.000 0.786 CB 1.588 17 residues pruned to eliminate duplicates Z: 12 17.980 2.171 0.530 0.885 1.000 0.636 CB 1.178 12 residues pruned to eliminate duplicates Z: 14 17.722 2.148 0.337 0.883 1.000 0.923 CB 1.237 14 residues pruned to eliminate duplicates Z: 6 5.816 2.007 0.716 0.426 0.600 0.400 CB 1.359 6 residues pruned to eliminate duplicates Z: 17 27.786 2.136 0.726 0.907 0.938 0.625 CB 1.428 17 residues pruned to eliminate duplicates Z: 6 13.684 2.285 0.644 0.669 1.000 0.800 CB 1.393 6 residues pruned to eliminate duplicates Z: 16 37.171 2.193 0.879 0.945 1.000 0.800 CB 1.611 15 residues pruned to eliminate duplicates Z: 21 39.596 2.250 0.880 0.945 0.900 0.700 CA 1.610 21 residues pruned to eliminate duplicates Z: 7 3.713 1.578 -0.019 0.754 0.667 0.667 CA 1.171 7 residues pruned to eliminate duplicates Z: 20 34.789 2.273 0.682 0.946 0.895 0.368 CB 1.613 20 residues pruned to eliminate duplicates Z: 16 26.435 2.163 0.597 0.923 0.933 0.733 CA 1.487 16 residues pruned to eliminate duplicates Z: 16 30.536 2.261 0.562 0.899 1.000 0.867 CA 1.595 16 residues pruned to eliminate duplicates Z: 23 27.640 2.086 0.504 0.825 0.909 0.818 CA 1.559 21 residues pruned to eliminate duplicates Z: 74 36.108 2.202 0.648 0.400 0.904 0.630 CB 1.431 74 residues pruned to eliminate duplicates Z: 13 15.142 2.191 0.499 0.412 0.917 0.583 CB 1.592 13 residues pruned to eliminate duplicates Z: 13 19.119 2.205 0.357 0.902 1.000 0.917 CB 1.316 13 residues pruned to eliminate duplicates Z: 49 34.185 2.182 0.686 0.415 0.958 0.688 CB 1.529 48 residues pruned to eliminate duplicates Z: 15 18.052 2.005 0.572 0.922 1.000 0.786 CB 1.076 15 residues pruned to eliminate duplicates Z: 15 17.943 2.229 0.922 0.403 0.857 0.643 CB 1.447 15 residues pruned to eliminate duplicates Z: 35 31.225 2.293 0.800 0.403 0.882 0.794 CB 1.628 34 residues pruned to eliminate duplicates Z: 15 10.977 2.052 0.608 0.435 0.857 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 49 29.957 2.171 0.773 0.370 0.917 0.604 CB 1.408 40 residues pruned to eliminate duplicates Z: 18 11.832 2.102 0.538 0.359 0.765 0.235 CB 1.352 18 residues pruned to eliminate duplicates Z: 16 36.437 2.223 0.992 0.918 0.933 0.733 CB 1.605 16 residues pruned to eliminate duplicates Z: 70 37.993 2.195 0.686 0.396 0.899 0.594 CB 1.535 70 residues pruned to eliminate duplicates Z: 40 27.358 2.181 0.759 0.437 0.872 0.615 CB 1.397 40 residues pruned to eliminate duplicates Z: 19 36.595 2.344 0.750 0.928 0.889 0.556 CA 1.657 19 residues pruned to eliminate duplicates Z: 20 39.569 2.313 0.662 0.937 1.000 0.737 CA 1.644 20 residues pruned to eliminate duplicates Z: 8 9.811 2.226 0.449 0.502 1.000 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 11 17.667 2.181 0.530 0.941 1.000 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 8 13.652 1.881 0.919 0.631 0.857 0.714 CA 1.475 Z: 12 13.941 1.879 0.831 0.409 0.909 0.818 CA 1.479 12 residues pruned to eliminate duplicates Z: 52 28.774 2.107 0.811 0.378 0.882 0.529 CB 1.362 52 residues pruned to eliminate duplicates Z: 35 18.979 2.129 0.523 0.344 0.794 0.529 CB 1.498 35 residues pruned to eliminate duplicates Z: 24 17.052 2.226 0.526 0.293 0.870 0.609 CB 1.519 24 residues pruned to eliminate duplicates Z: 22 17.722 2.104 0.630 0.416 0.905 0.667 CB 1.361 22 residues pruned to eliminate duplicates Z: 9 5.704 1.908 0.444 0.595 0.875 0.375 CB 0.764 9 residues pruned to eliminate duplicates Z: 41 23.237 2.051 0.625 0.343 0.925 0.525 CB 1.414 41 residues pruned to eliminate duplicates Z: 8 7.372 1.816 0.908 0.459 0.714 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 14 22.027 2.069 0.777 0.942 1.000 0.462 CB 1.152 14 residues pruned to eliminate duplicates Z: 8 7.215 1.924 0.357 0.436 0.857 0.714 CA 1.301 8 residues pruned to eliminate duplicates Z: 6 9.054 1.984 0.900 0.660 1.000 0.800 CB 0.926 Z: 42 35.793 2.239 0.841 0.463 0.951 0.659 CB 1.481 42 residues pruned to eliminate duplicates Z: 7 5.773 1.888 0.496 0.502 0.833 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 13 16.017 2.004 0.206 0.902 1.000 0.917 CB 1.364 13 residues pruned to eliminate duplicates Z: 15 15.651 2.007 0.430 0.893 1.000 0.786 CB 1.046 14 residues pruned to eliminate duplicates Z: 25 21.267 2.257 0.770 0.357 0.875 0.583 CB 1.449 25 residues pruned to eliminate duplicates Z: 11 7.077 1.847 0.156 0.515 0.900 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 28 18.153 2.132 0.794 0.325 0.778 0.667 CB 1.424 28 residues pruned to eliminate duplicates Z: 36 21.800 2.232 0.661 0.359 0.829 0.657 CB 1.397 36 residues pruned to eliminate duplicates Z: 44 47.803 2.220 0.937 0.686 0.977 0.488 CB 1.463 47 residues pruned to eliminate duplicates Z: 21 23.798 2.170 0.667 0.507 1.000 0.550 CB 1.460 21 residues pruned to eliminate duplicates Z: 26 21.379 2.237 0.584 0.457 0.800 0.600 CB 1.576 26 residues pruned to eliminate duplicates Z: 8 7.175 1.834 0.569 0.506 0.714 0.429 CA 1.311 7 residues pruned to eliminate duplicates Z: 12 18.223 2.180 0.449 0.913 1.000 0.818 CB 1.231 12 residues pruned to eliminate duplicates Z: 36 28.419 2.241 0.778 0.383 0.857 0.600 CB 1.593 36 residues pruned to eliminate duplicates Z: 22 18.219 2.110 0.794 0.352 0.905 0.667 CB 1.363 22 residues pruned to eliminate duplicates Z: 6 3.041 1.762 0.490 0.391 0.600 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 21 16.002 2.133 0.647 0.355 0.800 0.700 CB 1.488 21 residues pruned to eliminate duplicates Z: 42 30.836 2.172 0.750 0.448 0.951 0.683 CB 1.405 42 residues pruned to eliminate duplicates Z: 20 20.417 2.137 0.682 0.475 1.000 0.789 CB 1.337 20 residues pruned to eliminate duplicates Z: 48 32.344 2.212 0.833 0.420 0.872 0.596 CB 1.449 48 residues pruned to eliminate duplicates Z: 28 23.455 2.133 0.625 0.410 0.963 0.556 CB 1.487 28 residues pruned to eliminate duplicates Z: 10 5.183 1.820 0.271 0.299 0.889 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 16 32.811 2.120 0.903 0.892 1.000 0.733 CB 1.509 16 residues pruned to eliminate duplicates Z: 19 23.988 2.292 0.855 0.459 0.889 0.667 CB 1.560 19 residues pruned to eliminate duplicates Z: 12 17.821 2.109 0.552 0.875 0.909 0.364 CB 1.314 12 residues pruned to eliminate duplicates Z: 7 8.104 1.841 0.589 0.398 0.833 0.667 CB 1.512 7 residues pruned to eliminate duplicates Z: 28 20.540 2.166 0.746 0.432 0.889 0.667 CB 1.262 28 residues pruned to eliminate duplicates Z: 6 6.012 1.877 0.147 0.654 0.800 0.800 CA 1.353 Z: 13 15.764 2.061 0.634 0.861 0.917 0.750 CB 1.083 13 residues pruned to eliminate duplicates Z: 13 8.853 1.962 0.687 0.364 0.667 0.583 CB 1.340 13 residues pruned to eliminate duplicates Z: 31 19.772 2.124 0.825 0.332 0.867 0.567 CB 1.291 31 residues pruned to eliminate duplicates Z: 23 17.105 2.032 0.674 0.433 0.818 0.591 CB 1.405 23 residues pruned to eliminate duplicates Z: 14 18.874 2.182 0.687 0.425 0.923 0.846 CB 1.666 14 residues pruned to eliminate duplicates Z: 17 9.369 1.951 0.721 0.383 0.625 0.500 CB 1.265 17 residues pruned to eliminate duplicates Z: 13 13.252 2.075 0.183 0.863 1.000 0.917 CB 1.143 13 residues pruned to eliminate duplicates Z: 52 23.668 2.195 0.667 0.287 0.824 0.490 CB 1.397 52 residues pruned to eliminate duplicates Z: 11 12.351 2.165 0.401 0.890 0.900 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 7 18.601 2.105 0.811 0.801 1.000 1.000 CB 1.531 6 residues pruned to eliminate duplicates Z: 34 19.605 2.145 0.581 0.408 0.848 0.606 CB 1.307 34 residues pruned to eliminate duplicates Z: 16 16.789 2.099 0.683 0.402 0.933 0.800 CB 1.458 16 residues pruned to eliminate duplicates Z: 6 13.060 1.962 1.308 0.611 0.800 0.600 CB 1.451 8 residues pruned to eliminate duplicates Z: 8 5.652 1.842 0.264 0.325 0.714 0.714 CB 1.557 8 residues pruned to eliminate duplicates Z: 26 23.074 2.193 0.496 0.454 0.960 0.600 CB 1.536 26 residues pruned to eliminate duplicates Z: 24 15.636 1.934 0.722 0.325 0.826 0.565 CB 1.437 25 residues pruned to eliminate duplicates Z: 7 3.920 1.531 0.530 0.452 0.833 0.333 CB 0.861 Z: 6 4.823 1.590 0.351 0.502 0.800 0.400 N 1.252 5 residues pruned to eliminate duplicates Z: 13 11.552 1.687 0.416 0.554 1.000 0.833 CA 1.324 13 residues pruned to eliminate duplicates Z: 12 7.287 1.556 0.695 0.378 0.818 0.636 CB 1.159 12 residues pruned to eliminate duplicates Z: 10 4.588 1.474 0.412 0.413 0.778 0.444 CB 1.036 Z: 50 24.866 2.122 0.631 0.366 0.857 0.592 CB 1.382 50 residues pruned to eliminate duplicates Z: 33 25.895 2.142 0.775 0.408 0.906 0.594 CB 1.464 33 residues pruned to eliminate duplicates Z: 12 8.910 1.668 0.592 0.614 1.000 0.545 CB 0.908 Z: 14 22.581 2.150 0.565 0.892 1.000 0.692 CB 1.337 14 residues pruned to eliminate duplicates Z: 28 17.804 2.122 0.787 0.319 0.815 0.556 CB 1.355 28 residues pruned to eliminate duplicates Z: 16 29.470 2.137 0.839 0.922 0.933 0.733 CB 1.458 16 residues pruned to eliminate duplicates Z: 6 3.972 1.660 -0.041 0.761 1.000 1.000 CB 0.885 Z: 33 29.285 2.212 0.727 0.406 0.969 0.625 CB 1.544 33 residues pruned to eliminate duplicates Z: 14 14.374 1.859 0.427 0.835 0.923 0.615 CB 1.219 12 residues pruned to eliminate duplicates Z: 16 25.778 2.323 0.917 0.449 0.933 0.667 CB 1.687 16 residues pruned to eliminate duplicates Z: 42 25.322 2.136 0.753 0.387 0.902 0.683 CB 1.320 42 residues pruned to eliminate duplicates Z: 14 14.244 1.819 0.435 0.854 1.000 0.615 CB 1.118 14 residues pruned to eliminate duplicates Z: 20 20.029 2.264 0.718 0.407 0.842 0.526 CB 1.547 20 residues pruned to eliminate duplicates Z: 33 23.409 2.147 0.776 0.405 0.781 0.625 CB 1.536 33 residues pruned to eliminate duplicates Z: 24 12.735 1.960 0.489 0.407 0.739 0.609 CB 1.358 24 residues pruned to eliminate duplicates Z: 16 29.018 2.216 0.886 0.780 1.000 0.533 CB 1.401 15 residues pruned to eliminate duplicates Z: 9 6.701 1.861 0.426 0.315 0.875 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 19 21.398 2.157 0.794 0.486 0.944 0.778 CB 1.399 19 residues pruned to eliminate duplicates Z: 17 24.107 2.041 0.395 0.904 1.000 0.938 CA 1.507 17 residues pruned to eliminate duplicates Z: 37 25.035 2.133 0.669 0.374 0.917 0.611 CB 1.462 37 residues pruned to eliminate duplicates Z: 22 14.631 1.937 0.609 0.427 0.952 0.714 CB 1.160 20 residues pruned to eliminate duplicates Z: 31 23.083 2.166 0.608 0.424 0.867 0.633 CB 1.512 31 residues pruned to eliminate duplicates Z: 21 39.863 2.276 1.082 0.748 1.000 0.750 CB 1.507 21 residues pruned to eliminate duplicates Z: 21 31.734 2.157 1.007 0.760 1.000 0.500 CB 1.300 16 residues pruned to eliminate duplicates Z: 14 17.523 2.176 0.616 0.411 0.923 0.769 CB 1.644 14 residues pruned to eliminate duplicates Z: 19 13.028 2.056 0.637 0.374 0.889 0.611 CB 1.174 19 residues pruned to eliminate duplicates Z: 40 27.539 2.180 0.637 0.465 0.872 0.513 CB 1.469 40 residues pruned to eliminate duplicates Z: 7 4.944 1.469 0.432 0.741 0.833 0.500 CA 0.928 7 residues pruned to eliminate duplicates Z: 20 38.568 2.317 0.675 0.932 0.947 0.895 CA 1.680 20 residues pruned to eliminate duplicates Z: 16 12.919 1.816 0.755 0.535 0.800 0.600 CB 1.263 15 residues pruned to eliminate duplicates Z: 26 12.106 1.802 0.444 0.412 0.840 0.640 CB 1.215 26 residues pruned to eliminate duplicates Z: 17 12.161 2.169 0.396 0.324 0.938 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 7 7.712 1.743 0.201 0.500 1.000 1.000 CB 1.504 7 residues pruned to eliminate duplicates Z: 47 26.251 2.146 0.656 0.380 0.848 0.609 CB 1.459 47 residues pruned to eliminate duplicates Z: 17 31.207 2.198 1.065 0.715 1.000 0.500 CB 1.416 17 residues pruned to eliminate duplicates Z: 19 30.740 2.332 1.043 0.507 0.944 0.722 CB 1.599 19 residues pruned to eliminate duplicates Z: 13 11.492 1.982 0.380 0.552 0.917 0.667 CB 1.258 13 residues pruned to eliminate duplicates Z: 39 22.813 2.089 0.679 0.385 0.816 0.553 CB 1.461 36 residues pruned to eliminate duplicates Z: 10 5.327 1.864 0.163 0.249 0.889 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 3.280 1.652 0.366 0.371 0.800 0.400 CB 0.932 6 residues pruned to eliminate duplicates Z: 23 16.030 2.022 0.629 0.476 0.955 0.682 CB 1.113 23 residues pruned to eliminate duplicates Z: 10 16.783 2.109 0.659 0.426 1.000 0.778 CB 1.728 10 residues pruned to eliminate duplicates Z: 17 20.811 2.124 0.982 0.468 0.812 0.812 CB 1.571 17 residues pruned to eliminate duplicates Z: 6 4.083 1.724 0.507 0.424 0.800 0.400 CA 0.951 6 residues pruned to eliminate duplicates Z: 16 12.588 2.130 0.599 0.360 0.733 0.533 CB 1.514 16 residues pruned to eliminate duplicates Z: 15 17.008 1.965 0.967 0.864 0.929 0.500 CB 0.928 15 residues pruned to eliminate duplicates Z: 30 17.714 2.128 0.753 0.286 0.793 0.517 CB 1.415 30 residues pruned to eliminate duplicates Z: 8 5.204 1.791 -0.050 0.418 0.857 0.286 C 1.470 Z: 12 10.987 1.959 0.668 0.541 0.818 0.636 CB 1.191 12 residues pruned to eliminate duplicates Z: 13 8.496 2.024 0.433 0.278 0.917 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 72 34.866 2.145 0.642 0.377 0.887 0.577 CB 1.511 72 residues pruned to eliminate duplicates Z: 8 13.045 1.938 0.541 0.742 0.857 0.714 CB 1.551 8 residues pruned to eliminate duplicates Z: 20 30.652 2.223 0.578 0.926 0.895 0.842 CA 1.572 20 residues pruned to eliminate duplicates Z: 20 44.226 2.278 0.949 0.932 0.947 0.474 CB 1.684 20 residues pruned to eliminate duplicates Z: 8 4.410 1.496 0.517 0.222 0.857 0.429 N 1.187 8 residues pruned to eliminate duplicates Z: 9 17.630 1.981 0.811 0.571 1.000 0.750 CB 1.623 9 residues pruned to eliminate duplicates Z: 9 13.763 2.111 0.771 0.364 0.875 0.500 CA 1.721 9 residues pruned to eliminate duplicates Z: 21 27.569 2.169 0.827 0.751 1.000 0.650 CB 1.243 21 residues pruned to eliminate duplicates Z: 21 24.285 2.162 0.920 0.470 0.850 0.700 CB 1.587 21 residues pruned to eliminate duplicates Z: 30 20.702 2.050 0.658 0.391 0.931 0.586 CB 1.363 30 residues pruned to eliminate duplicates Z: 13 16.222 2.084 0.534 0.888 1.000 0.917 CB 1.055 13 residues pruned to eliminate duplicates Z: 7 7.127 1.738 0.392 0.535 1.000 0.667 CB 1.163 Z: 13 16.164 2.029 0.366 0.898 1.000 0.917 CB 1.205 13 residues pruned to eliminate duplicates Z: 11 4.022 1.608 0.209 0.338 0.600 0.400 CB 1.300 Z: 15 16.012 1.964 0.655 0.431 1.000 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 13 15.260 2.042 0.361 0.869 1.000 0.750 CB 1.158 13 residues pruned to eliminate duplicates Z: 15 15.423 2.038 0.482 0.882 1.000 0.571 CB 0.988 15 residues pruned to eliminate duplicates Z: 34 26.243 2.269 0.712 0.349 0.879 0.667 CB 1.575 38 residues pruned to eliminate duplicates Z: 6 8.585 1.970 0.692 0.543 0.800 0.800 CA 1.381 6 residues pruned to eliminate duplicates Z: 35 22.375 2.146 0.672 0.355 0.824 0.647 CB 1.519 35 residues pruned to eliminate duplicates Z: 18 18.542 1.964 0.939 0.366 0.882 0.588 CA 1.546 18 residues pruned to eliminate duplicates Z: 16 10.075 2.027 0.507 0.385 0.733 0.600 CB 1.313 16 residues pruned to eliminate duplicates Z: 18 13.528 2.086 0.663 0.329 0.824 0.588 CB 1.386 18 residues pruned to eliminate duplicates Z: 12 12.669 2.078 0.462 0.484 1.000 0.727 CB 1.278 12 residues pruned to eliminate duplicates Z: 19 10.019 1.939 0.336 0.352 0.944 0.611 CB 1.134 19 residues pruned to eliminate duplicates Z: 15 9.436 2.021 0.431 0.353 0.786 0.500 CB 1.301 15 residues pruned to eliminate duplicates Z: 12 17.150 2.083 0.609 0.492 1.000 0.909 CB 1.555 12 residues pruned to eliminate duplicates Z: 30 25.993 2.171 0.830 0.481 0.862 0.621 CB 1.437 30 residues pruned to eliminate duplicates Z: 35 29.448 2.287 0.789 0.364 0.882 0.647 CB 1.619 35 residues pruned to eliminate duplicates Z: 15 33.411 2.178 1.009 0.930 1.000 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 16 22.562 2.012 0.816 0.591 1.000 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 21 16.273 2.069 0.516 0.408 0.900 0.700 CB 1.418 21 residues pruned to eliminate duplicates Z: 17 21.604 2.193 0.363 0.680 0.938 0.750 CB 1.632 17 residues pruned to eliminate duplicates Z: 12 11.056 1.625 0.988 0.455 0.818 0.545 N 1.321 11 residues pruned to eliminate duplicates Z: 15 11.166 1.962 0.518 0.379 0.857 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 24 22.034 2.154 0.757 0.597 0.870 0.522 CB 1.273 24 residues pruned to eliminate duplicates Z: 9 4.760 1.804 0.562 0.200 0.875 0.375 CB 0.976 9 residues pruned to eliminate duplicates Z: 20 10.220 2.030 0.691 0.320 0.789 0.579 CB 1.055 28 residues pruned to eliminate duplicates Z: 12 20.879 2.099 0.866 0.503 0.909 0.636 CA 1.763 12 residues pruned to eliminate duplicates Z: 16 18.676 2.197 0.553 0.542 0.933 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 47 32.008 2.206 0.653 0.358 0.957 0.630 CB 1.577 47 residues pruned to eliminate duplicates Z: 6 4.364 1.719 0.427 0.693 1.000 0.600 N 0.666 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 33 30.749 2.215 0.813 0.591 0.875 0.750 CB 1.418 33 residues pruned to eliminate duplicates Z: 28 37.095 2.295 0.912 0.656 0.963 0.630 CB 1.462 28 residues pruned to eliminate duplicates Z: 28 38.331 2.295 0.889 0.672 0.963 0.593 CB 1.508 28 residues pruned to eliminate duplicates Z: 29 33.733 2.246 0.950 0.666 0.929 0.643 CB 1.344 29 residues pruned to eliminate duplicates Z: 29 36.179 2.276 0.841 0.669 0.964 0.571 CB 1.447 29 residues pruned to eliminate duplicates Z: 26 26.119 2.120 0.942 0.504 0.880 0.480 CB 1.436 26 residues pruned to eliminate duplicates Z: 29 39.980 2.292 0.972 0.684 0.964 0.679 CB 1.465 29 residues pruned to eliminate duplicates Z: 15 17.912 2.053 0.602 0.855 1.000 0.714 CB 1.074 15 residues pruned to eliminate duplicates Z: 21 37.036 2.293 1.005 0.681 1.000 0.700 CB 1.525 21 residues pruned to eliminate duplicates Z: 28 29.478 2.140 1.012 0.579 0.926 0.407 CB 1.318 28 residues pruned to eliminate duplicates Z: 29 38.803 2.254 1.029 0.682 1.000 0.786 CB 1.356 29 residues pruned to eliminate duplicates Z: 23 35.093 2.262 1.008 0.676 0.955 0.545 CB 1.466 23 residues pruned to eliminate duplicates Z: 45 49.548 2.230 0.975 0.713 0.977 0.682 CB 1.431 45 residues pruned to eliminate duplicates Z: 42 41.811 2.232 0.839 0.694 0.951 0.390 CB 1.401 42 residues pruned to eliminate duplicates Z: 24 29.710 2.197 0.876 0.661 0.913 0.565 CB 1.418 24 residues pruned to eliminate duplicates Z: 12 18.847 2.171 0.937 0.500 0.818 0.636 CA 1.651 12 residues pruned to eliminate duplicates Z: 30 29.991 2.194 0.883 0.647 0.931 0.586 CB 1.263 30 residues pruned to eliminate duplicates Z: 18 26.818 2.203 0.938 0.557 0.882 0.765 CB 1.634 18 residues pruned to eliminate duplicates Z: 7 10.659 1.693 1.055 0.362 1.000 0.333 C 1.452 7 residues pruned to eliminate duplicates Z: 29 34.633 2.248 0.989 0.650 0.964 0.679 CB 1.320 29 residues pruned to eliminate duplicates Z: 32 36.898 2.195 0.921 0.645 0.935 0.548 CB 1.467 32 residues pruned to eliminate duplicates Z: 10 10.936 2.313 0.646 0.490 0.778 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 31 32.577 2.275 0.865 0.637 0.900 0.600 CB 1.370 31 residues pruned to eliminate duplicates Z: 6 11.385 2.232 0.648 0.626 0.800 0.800 CA 1.537 6 residues pruned to eliminate duplicates Z: 37 29.858 2.150 1.022 0.538 0.861 0.583 CB 1.280 39 residues pruned to eliminate duplicates Z: 6 8.205 1.973 0.456 0.323 1.000 0.600 CA 1.552 6 residues pruned to eliminate duplicates Z: 6 4.050 2.181 0.187 0.144 0.800 0.600 CB 1.358 6 residues pruned to eliminate duplicates Z: 30 21.057 2.153 0.676 0.359 0.862 0.621 CB 1.464 30 residues pruned to eliminate duplicates Z: 55 30.666 2.220 0.719 0.372 0.870 0.593 CB 1.440 55 residues pruned to eliminate duplicates Z: 41 24.660 2.137 0.578 0.396 0.900 0.550 CB 1.433 41 residues pruned to eliminate duplicates Z: 41 25.209 2.139 0.692 0.401 0.900 0.500 CB 1.359 41 residues pruned to eliminate duplicates Z: 49 30.058 2.204 0.621 0.373 0.958 0.500 CB 1.452 49 residues pruned to eliminate duplicates Z: 21 17.255 2.191 0.514 0.369 0.900 0.550 CB 1.487 21 residues pruned to eliminate duplicates Z: 29 24.659 2.185 0.686 0.410 0.929 0.607 CB 1.497 29 residues pruned to eliminate duplicates Z: 26 20.788 2.181 0.633 0.394 0.920 0.520 CB 1.420 26 residues pruned to eliminate duplicates Z: 53 26.793 2.139 0.681 0.396 0.846 0.558 CB 1.364 53 residues pruned to eliminate duplicates Z: 42 27.344 2.162 0.787 0.388 0.878 0.585 CB 1.418 42 residues pruned to eliminate duplicates Z: 33 27.066 2.219 0.827 0.441 0.906 0.688 CB 1.384 33 residues pruned to eliminate duplicates Z: 27 23.152 2.194 0.679 0.414 0.923 0.500 CB 1.461 27 residues pruned to eliminate duplicates Z: 44 28.239 2.153 0.768 0.397 0.907 0.605 CB 1.392 44 residues pruned to eliminate duplicates Z: 34 25.049 2.213 0.718 0.364 0.970 0.697 CB 1.369 34 residues pruned to eliminate duplicates Z: 26 28.412 2.243 0.826 0.411 1.000 0.640 CB 1.523 26 residues pruned to eliminate duplicates Z: 30 27.730 2.213 0.779 0.408 0.931 0.690 CB 1.547 30 residues pruned to eliminate duplicates Z: 42 25.434 2.147 0.631 0.387 0.927 0.610 CB 1.380 42 residues pruned to eliminate duplicates Z: 56 33.701 2.203 0.765 0.426 0.909 0.636 CB 1.389 56 residues pruned to eliminate duplicates Z: 57 32.273 2.224 0.685 0.431 0.929 0.661 CB 1.331 57 residues pruned to eliminate duplicates Z: 33 23.305 2.187 0.790 0.393 0.875 0.594 CB 1.347 33 residues pruned to eliminate duplicates Z: 26 16.389 2.044 0.741 0.377 0.840 0.560 CB 1.250 26 residues pruned to eliminate duplicates Z: 44 25.494 2.137 0.749 0.416 0.884 0.558 CB 1.285 44 residues pruned to eliminate duplicates Z: 23 16.697 2.002 0.624 0.388 0.864 0.500 CB 1.428 23 residues pruned to eliminate duplicates Z: 22 14.332 2.105 0.636 0.342 0.762 0.476 CB 1.415 22 residues pruned to eliminate duplicates Z: 44 24.296 2.217 0.647 0.351 0.860 0.535 CB 1.385 44 residues pruned to eliminate duplicates Z: 40 23.677 2.140 0.684 0.400 0.872 0.590 CB 1.341 40 residues pruned to eliminate duplicates Z: 22 17.257 2.091 0.819 0.376 0.857 0.429 CB 1.319 22 residues pruned to eliminate duplicates Z: 22 20.892 2.185 0.884 0.366 0.857 0.381 CB 1.493 22 residues pruned to eliminate duplicates Z: 21 16.666 2.107 1.022 0.293 0.800 0.700 CB 1.378 21 residues pruned to eliminate duplicates Z: 40 29.411 2.196 0.873 0.407 0.897 0.641 CB 1.407 40 residues pruned to eliminate duplicates Z: 20 11.322 2.083 0.616 0.330 0.789 0.474 CB 1.177 20 residues pruned to eliminate duplicates Z: 34 22.621 2.174 0.704 0.343 0.879 0.485 CB 1.435 34 residues pruned to eliminate duplicates Z: 42 24.003 2.125 0.688 0.414 0.902 0.634 CB 1.268 42 residues pruned to eliminate duplicates Z: 10 11.075 1.792 0.632 0.513 0.889 0.444 CA 1.403 10 residues pruned to eliminate duplicates Z: 31 26.714 2.215 0.849 0.337 0.900 0.533 CB 1.580 31 residues pruned to eliminate duplicates Z: 22 14.994 2.082 0.752 0.323 0.810 0.476 CB 1.346 22 residues pruned to eliminate duplicates Z: 28 24.454 2.244 0.717 0.380 0.926 0.556 CB 1.499 28 residues pruned to eliminate duplicates Z: 12 16.937 2.295 0.801 0.350 0.909 0.545 CB 1.599 12 residues pruned to eliminate duplicates Z: 13 17.438 2.245 0.759 0.341 0.917 0.500 CB 1.654 13 residues pruned to eliminate duplicates Z: 16 13.314 2.074 0.588 0.332 0.867 0.467 CB 1.447 16 residues pruned to eliminate duplicates Z: 8 7.883 2.165 0.621 0.197 0.857 0.429 CA 1.422 8 residues pruned to eliminate duplicates Z: 19 22.921 2.373 0.720 0.443 0.889 0.556 CB 1.579 19 residues pruned to eliminate duplicates Z: 12 19.403 2.328 0.779 0.434 0.909 0.636 CA 1.665 12 residues pruned to eliminate duplicates Z: 17 18.867 2.228 0.844 0.321 0.812 0.438 CB 1.721 17 residues pruned to eliminate duplicates Z: 12 13.160 2.200 0.796 0.381 0.727 0.636 CA 1.568 12 residues pruned to eliminate duplicates Z: 20 23.697 2.312 0.781 0.437 0.895 0.579 CB 1.576 20 residues pruned to eliminate duplicates Z: 35 28.275 2.353 0.694 0.378 0.912 0.647 CB 1.520 35 residues pruned to eliminate duplicates Z: 26 19.538 2.227 0.659 0.347 0.920 0.520 CB 1.358 26 residues pruned to eliminate duplicates Z: 36 23.113 2.199 0.672 0.346 0.886 0.486 CB 1.418 36 residues pruned to eliminate duplicates Z: 6 6.796 1.337 1.160 0.457 1.000 0.800 CB 1.099 6 residues pruned to eliminate duplicates Z: 25 19.497 2.258 0.788 0.334 0.833 0.583 CB 1.418 25 residues pruned to eliminate duplicates Z: 37 26.110 2.284 0.695 0.358 0.889 0.583 CB 1.474 37 residues pruned to eliminate duplicates Z: 25 10.482 2.015 0.502 0.238 0.750 0.500 CB 1.278 25 residues pruned to eliminate duplicates Z: 36 21.036 2.258 0.614 0.326 0.829 0.600 CB 1.426 36 residues pruned to eliminate duplicates Z: 27 17.531 2.149 0.726 0.322 0.808 0.615 CB 1.396 27 residues pruned to eliminate duplicates Z: 35 28.174 2.305 0.730 0.367 0.941 0.618 CB 1.485 35 residues pruned to eliminate duplicates Z: 52 27.533 2.204 0.777 0.345 0.843 0.647 CB 1.381 52 residues pruned to eliminate duplicates Z: 26 18.605 2.200 0.574 0.368 0.920 0.600 CB 1.345 26 residues pruned to eliminate duplicates Z: 50 28.464 2.249 0.891 0.337 0.837 0.612 CB 1.366 50 residues pruned to eliminate duplicates Z: 6 3.790 1.592 0.314 0.393 0.800 0.200 CB 1.134 6 residues pruned to eliminate duplicates Z: 22 21.814 2.357 0.847 0.329 0.857 0.619 CB 1.540 22 residues pruned to eliminate duplicates Z: 25 20.967 2.266 0.815 0.341 0.875 0.625 CB 1.414 25 residues pruned to eliminate duplicates Z: 25 17.452 2.066 0.831 0.270 0.917 0.583 CB 1.334 25 residues pruned to eliminate duplicates Z: 22 13.334 2.025 0.766 0.239 0.857 0.619 CB 1.285 22 residues pruned to eliminate duplicates Z: 37 23.977 2.216 0.682 0.341 0.889 0.639 CB 1.434 37 residues pruned to eliminate duplicates Z: 37 26.264 2.277 0.732 0.358 0.861 0.667 CB 1.503 37 residues pruned to eliminate duplicates Z: 16 31.454 2.225 0.805 0.866 0.933 0.800 CA 1.586 16 residues pruned to eliminate duplicates Z: 15 36.635 2.257 0.850 0.928 1.000 0.929 CA 1.641 15 residues pruned to eliminate duplicates Z: 15 30.140 2.262 0.869 0.853 0.929 0.857 CB 1.517 15 residues pruned to eliminate duplicates Z: 15 34.122 2.256 0.729 0.876 1.000 0.786 CB 1.698 15 residues pruned to eliminate duplicates Z: 15 31.898 2.254 0.861 0.867 0.929 0.786 CB 1.601 15 residues pruned to eliminate duplicates Z: 15 33.959 2.261 0.763 0.871 1.000 0.857 CB 1.660 15 residues pruned to eliminate duplicates Z: 17 32.958 2.104 0.919 0.873 0.938 0.750 CB 1.586 17 residues pruned to eliminate duplicates Z: 16 40.452 2.230 1.024 0.941 1.000 0.600 CB 1.606 16 residues pruned to eliminate duplicates Z: 16 31.042 2.175 0.850 0.935 0.933 0.800 CA 1.487 16 residues pruned to eliminate duplicates Z: 14 43.132 2.352 1.041 0.943 1.000 0.923 CB 1.726 15 residues pruned to eliminate duplicates Z: 15 30.573 2.253 0.984 0.898 0.857 0.571 CB 1.526 15 residues pruned to eliminate duplicates Z: 14 45.574 2.321 1.423 0.940 1.000 0.692 CB 1.560 15 residues pruned to eliminate duplicates Z: 15 33.031 2.159 1.156 0.936 0.929 0.500 CB 1.423 15 residues pruned to eliminate duplicates Z: 15 43.236 2.147 1.236 0.940 1.000 0.857 CB 1.671 14 residues pruned to eliminate duplicates Z: 16 25.422 2.370 0.152 0.933 1.000 0.933 CA 1.678 16 residues pruned to eliminate duplicates Z: 46 47.439 2.236 0.863 0.673 0.911 0.667 CB 1.588 46 residues pruned to eliminate duplicates Z: 20 34.412 2.308 0.453 0.919 1.000 0.842 CA 1.658 20 residues pruned to eliminate duplicates Z: 16 36.844 2.271 0.786 0.931 1.000 0.467 CA 1.639 16 residues pruned to eliminate duplicates Z: 19 41.361 2.332 0.780 0.942 0.944 0.778 CB 1.725 19 residues pruned to eliminate duplicates Z: 45 46.951 2.229 1.022 0.669 0.864 0.636 CB 1.556 45 residues pruned to eliminate duplicates Z: 23 36.460 2.248 0.726 0.753 1.000 0.591 CB 1.599 23 residues pruned to eliminate duplicates Z: 20 39.499 2.317 0.895 0.879 0.895 0.632 CB 1.673 20 residues pruned to eliminate duplicates Z: 22 37.844 2.223 0.804 0.860 0.905 0.524 CB 1.673 22 residues pruned to eliminate duplicates Z: 21 43.213 2.302 0.968 0.867 0.900 0.400 CA 1.734 22 residues pruned to eliminate duplicates Z: 20 41.075 2.311 0.704 0.918 1.000 0.368 CA 1.687 20 residues pruned to eliminate duplicates Z: 20 38.987 2.299 0.993 0.846 0.895 0.263 CB 1.620 20 residues pruned to eliminate duplicates Z: 29 29.269 2.031 0.986 0.690 0.821 0.429 CB 1.402 29 residues pruned to eliminate duplicates Z: 23 39.822 2.239 1.035 0.761 0.909 0.364 CB 1.625 23 residues pruned to eliminate duplicates Z: 23 38.335 2.152 0.896 0.757 1.000 0.227 CB 1.594 31 residues pruned to eliminate duplicates Z: 21 35.211 2.210 1.169 0.800 0.900 0.400 CB 1.404 21 residues pruned to eliminate duplicates Z: 21 39.741 2.287 1.011 0.829 0.900 0.250 CB 1.616 21 residues pruned to eliminate duplicates Z: 19 52.817 2.373 1.278 0.944 0.944 0.444 CB 1.688 19 residues pruned to eliminate duplicates Z: 24 22.379 2.002 0.728 0.691 0.957 0.696 CB 1.185 24 residues pruned to eliminate duplicates Z: 20 25.431 2.180 0.881 0.679 0.947 0.737 CB 1.274 20 residues pruned to eliminate duplicates Z: 22 26.521 2.094 0.972 0.669 0.952 0.333 CB 1.259 22 residues pruned to eliminate duplicates Z: 17 24.585 2.146 0.834 0.682 0.875 0.500 CB 1.510 17 residues pruned to eliminate duplicates Z: 17 24.466 2.176 0.892 0.674 0.938 0.375 CB 1.350 17 residues pruned to eliminate duplicates Z: 28 27.780 2.089 0.825 0.641 0.926 0.593 CB 1.327 28 residues pruned to eliminate duplicates Z: 17 21.545 2.094 0.669 0.713 0.938 0.500 CB 1.355 19 residues pruned to eliminate duplicates Z: 12 21.514 2.200 0.738 0.894 1.000 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 20 23.910 2.152 0.907 0.687 0.895 0.737 CB 1.259 20 residues pruned to eliminate duplicates Z: 24 28.871 2.090 0.933 0.647 1.000 0.609 CB 1.299 24 residues pruned to eliminate duplicates Z: 22 29.061 2.137 0.950 0.655 1.000 0.524 CB 1.318 22 residues pruned to eliminate duplicates Z: 28 29.588 2.102 0.983 0.610 0.926 0.556 CB 1.328 28 residues pruned to eliminate duplicates Z: 22 19.633 2.037 0.881 0.641 0.810 0.381 CB 1.211 22 residues pruned to eliminate duplicates Z: 7 6.845 1.812 1.103 0.453 0.667 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 18 23.992 2.095 0.786 0.723 1.000 0.529 CB 1.272 18 residues pruned to eliminate duplicates Z: 17 24.521 2.139 0.790 0.762 1.000 0.375 CB 1.269 17 residues pruned to eliminate duplicates Z: 21 21.674 1.990 0.816 0.642 0.950 0.500 CB 1.236 20 residues pruned to eliminate duplicates Z: 8 8.240 1.976 0.249 0.354 1.000 0.429 CA 1.477 8 residues pruned to eliminate duplicates Z: 58 38.190 2.233 0.720 0.409 0.947 0.579 CB 1.528 58 residues pruned to eliminate duplicates Z: 84 39.541 2.195 0.675 0.375 0.904 0.590 CB 1.493 84 residues pruned to eliminate duplicates Z: 82 41.817 2.234 0.702 0.395 0.889 0.654 CB 1.537 82 residues pruned to eliminate duplicates Z: 21 16.550 2.096 0.536 0.357 0.900 0.700 CB 1.490 21 residues pruned to eliminate duplicates Z: 27 20.798 2.168 0.614 0.438 0.885 0.538 CB 1.405 27 residues pruned to eliminate duplicates Z: 50 31.610 2.138 0.696 0.395 0.939 0.673 CB 1.483 50 residues pruned to eliminate duplicates Z: 42 29.888 2.158 0.741 0.449 0.878 0.659 CB 1.491 42 residues pruned to eliminate duplicates Z: 35 24.360 2.213 0.628 0.417 0.853 0.618 CB 1.482 35 residues pruned to eliminate duplicates Z: 36 29.114 2.140 0.774 0.404 0.971 0.514 CB 1.475 36 residues pruned to eliminate duplicates Z: 42 26.579 2.125 0.662 0.425 0.902 0.659 CB 1.409 42 residues pruned to eliminate duplicates Z: 63 37.826 2.203 0.730 0.394 0.903 0.613 CB 1.561 63 residues pruned to eliminate duplicates Z: 38 30.083 2.090 0.786 0.441 0.919 0.622 CB 1.533 38 residues pruned to eliminate duplicates Z: 69 30.241 2.138 0.579 0.395 0.868 0.574 CB 1.399 69 residues pruned to eliminate duplicates Z: 49 31.758 2.190 0.751 0.401 0.896 0.542 CB 1.481 49 residues pruned to eliminate duplicates Z: 33 25.125 2.190 0.643 0.380 0.969 0.594 CB 1.448 33 residues pruned to eliminate duplicates Z: 32 29.924 2.195 0.758 0.405 1.000 0.613 CB 1.539 32 residues pruned to eliminate duplicates Z: 48 32.815 2.229 0.691 0.408 0.936 0.638 CB 1.493 48 residues pruned to eliminate duplicates Z: 35 27.959 2.214 0.730 0.369 0.941 0.735 CB 1.530 35 residues pruned to eliminate duplicates Z: 33 27.132 2.204 0.718 0.400 0.938 0.656 CB 1.501 33 residues pruned to eliminate duplicates Z: 48 33.592 2.209 0.754 0.406 0.936 0.660 CB 1.491 48 residues pruned to eliminate duplicates Z: 65 35.596 2.234 0.728 0.379 0.875 0.594 CB 1.499 65 residues pruned to eliminate duplicates Z: 33 27.179 2.193 0.661 0.411 0.969 0.594 CB 1.495 33 residues pruned to eliminate duplicates Z: 40 30.758 2.216 0.744 0.436 0.923 0.641 CB 1.476 40 residues pruned to eliminate duplicates Z: 52 35.270 2.247 0.755 0.436 0.902 0.569 CB 1.483 52 residues pruned to eliminate duplicates Z: 68 34.412 2.161 0.751 0.449 0.866 0.463 CB 1.352 68 residues pruned to eliminate duplicates Z: 48 31.703 2.201 0.717 0.376 0.936 0.617 CB 1.492 48 residues pruned to eliminate duplicates Z: 73 36.256 2.192 0.658 0.402 0.889 0.583 CB 1.467 73 residues pruned to eliminate duplicates Z: 21 17.839 2.145 0.593 0.406 0.850 0.650 CB 1.515 21 residues pruned to eliminate duplicates Z: 74 41.813 2.235 0.658 0.498 0.890 0.562 CB 1.485 74 residues pruned to eliminate duplicates Z: 70 29.968 2.185 0.507 0.359 0.884 0.551 CB 1.442 70 residues pruned to eliminate duplicates Z: 39 26.038 2.265 0.635 0.400 0.895 0.605 CB 1.416 39 residues pruned to eliminate duplicates Z: 21 14.110 2.107 0.534 0.409 0.850 0.600 CB 1.263 21 residues pruned to eliminate duplicates Z: 58 31.582 2.189 0.529 0.426 0.930 0.632 CB 1.452 58 residues pruned to eliminate duplicates Z: 52 26.896 2.210 0.603 0.356 0.863 0.529 CB 1.439 52 residues pruned to eliminate duplicates Z: 47 31.978 2.240 0.716 0.394 0.891 0.609 CB 1.540 47 residues pruned to eliminate duplicates Z: 58 33.103 2.187 0.632 0.416 0.912 0.632 CB 1.470 58 residues pruned to eliminate duplicates Z: 41 17.722 2.030 0.586 0.320 0.775 0.400 CB 1.369 41 residues pruned to eliminate duplicates Z: 43 28.258 2.206 0.661 0.395 0.905 0.619 CB 1.470 43 residues pruned to eliminate duplicates Z: 66 41.382 2.257 0.729 0.416 0.938 0.585 CB 1.530 66 residues pruned to eliminate duplicates Z: 48 27.993 2.172 0.656 0.386 0.936 0.574 CB 1.368 48 residues pruned to eliminate duplicates Z: 11 14.106 2.225 0.741 0.423 0.800 0.700 CB 1.559 11 residues pruned to eliminate duplicates Z: 28 19.390 2.259 0.523 0.413 0.852 0.667 CB 1.395 28 residues pruned to eliminate duplicates Z: 47 27.386 2.184 0.640 0.390 0.891 0.543 CB 1.422 29 residues pruned to eliminate duplicates Z: 6 3.431 1.541 0.268 0.297 0.800 0.400 CA 1.232 6 residues pruned to eliminate duplicates Z: 11 25.232 2.403 0.882 0.475 1.000 0.600 CB 1.811 11 residues pruned to eliminate duplicates Z: 11 11.762 2.163 0.669 0.452 0.800 0.600 CB 1.352 11 residues pruned to eliminate duplicates Z: 21 23.689 2.231 0.907 0.438 0.900 0.500 CB 1.475 21 residues pruned to eliminate duplicates Z: 19 26.909 2.341 0.885 0.440 0.944 0.722 CB 1.619 19 residues pruned to eliminate duplicates Z: 40 21.968 2.113 0.598 0.299 0.897 0.615 CB 1.452 40 residues pruned to eliminate duplicates Z: 19 29.014 2.346 1.076 0.470 0.889 0.778 CB 1.629 19 residues pruned to eliminate duplicates Z: 24 18.249 2.181 0.606 0.351 0.826 0.609 CB 1.545 24 residues pruned to eliminate duplicates Z: 25 19.480 2.253 0.614 0.317 0.875 0.625 CB 1.530 25 residues pruned to eliminate duplicates Z: 24 25.433 2.281 0.777 0.363 0.913 0.652 CB 1.660 24 residues pruned to eliminate duplicates Z: 21 21.202 2.251 0.831 0.371 0.900 0.650 CB 1.466 21 residues pruned to eliminate duplicates Z: 36 30.256 2.241 0.818 0.397 0.886 0.714 CB 1.580 36 residues pruned to eliminate duplicates Z: 35 25.425 2.258 0.688 0.343 0.853 0.618 CB 1.591 35 residues pruned to eliminate duplicates Z: 35 30.314 2.269 0.777 0.369 0.912 0.647 CB 1.628 35 residues pruned to eliminate duplicates Z: 16 14.987 2.124 0.503 0.373 0.867 0.600 CB 1.602 16 residues pruned to eliminate duplicates Z: 36 20.249 2.150 0.598 0.342 0.800 0.543 CB 1.479 36 residues pruned to eliminate duplicates Z: 39 28.982 2.260 0.790 0.353 0.868 0.658 CB 1.568 46 residues pruned to eliminate duplicates Z: 25 17.755 2.221 0.590 0.315 0.833 0.542 CB 1.511 25 residues pruned to eliminate duplicates Z: 25 18.272 2.200 0.712 0.324 0.792 0.458 CB 1.518 25 residues pruned to eliminate duplicates Z: 61 36.472 2.253 0.720 0.324 0.933 0.600 CB 1.581 61 residues pruned to eliminate duplicates Z: 40 21.898 2.111 0.667 0.355 0.821 0.590 CB 1.420 40 residues pruned to eliminate duplicates Z: 67 34.733 2.213 0.648 0.342 0.924 0.606 CB 1.507 67 residues pruned to eliminate duplicates Z: 67 34.821 2.205 0.700 0.362 0.879 0.606 CB 1.509 67 residues pruned to eliminate duplicates Z: 13 16.754 2.213 0.757 0.334 0.917 0.917 CB 1.628 13 residues pruned to eliminate duplicates Z: 35 30.564 2.265 0.771 0.393 0.912 0.706 CB 1.606 35 residues pruned to eliminate duplicates Z: 34 29.326 2.312 0.783 0.337 0.909 0.758 CB 1.628 34 residues pruned to eliminate duplicates Z: 23 17.556 2.194 0.571 0.315 0.864 0.591 CB 1.544 23 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 15 B: 127 C: 99 CC for partial structure against native data = 38.49 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.471, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.745 for dens.mod. cycle 2 = 0.300, Contrast = 0.652, Connect. = 0.776 for dens.mod. cycle 3 = 0.300, Contrast = 0.666, Connect. = 0.779 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.689, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.701, Connect. = 0.786 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.708, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1286 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 40.190 2.280 0.682 0.917 1.000 0.789 CB 1.696 B: 16 36.168 2.220 0.867 0.897 1.000 0.800 CB 1.612 C: 23 16.863 2.170 0.706 0.390 0.864 0.636 CB 1.263 D: 15 27.681 2.162 0.615 0.898 1.000 0.857 CB 1.516 15 residues pruned to eliminate duplicates E: 49 27.384 2.166 0.649 0.394 0.875 0.625 CB 1.415 23 residues pruned to eliminate duplicates F: 17 16.781 2.188 0.627 0.381 0.875 0.688 CB 1.529 18 residues pruned to eliminate duplicates G: 15 27.131 2.195 0.503 0.928 1.000 1.000 CA 1.540 15 residues pruned to eliminate duplicates H: 19 32.487 2.329 0.506 0.939 0.944 0.778 CA 1.606 19 residues pruned to eliminate duplicates I: 15 26.949 2.261 0.361 0.949 1.000 1.000 CA 1.615 15 residues pruned to eliminate duplicates J: 19 18.206 2.147 0.845 0.423 0.889 0.722 CB 1.320 K: 16 28.136 2.134 0.680 0.931 0.933 0.800 CA 1.518 16 residues pruned to eliminate duplicates L: 11 16.816 2.073 0.871 0.502 0.900 0.900 CB 1.521 11 residues pruned to eliminate duplicates M: 14 19.698 2.195 0.725 0.812 0.846 0.615 CB 1.300 N: 12 16.159 2.258 0.752 0.421 0.818 0.545 CB 1.634 O: 11 14.057 2.216 0.816 0.498 0.800 0.700 CB 1.384 P: 18 41.101 2.375 0.697 0.925 1.000 0.706 CA 1.736 19 residues pruned to eliminate duplicates Q: 21 28.699 2.223 0.436 0.932 0.900 0.700 CA 1.560 21 residues pruned to eliminate duplicates R: 57 34.424 2.255 0.641 0.412 0.929 0.607 CB 1.468 59 residues pruned to eliminate duplicates S: 10 23.719 2.431 0.930 0.480 1.000 0.778 CB 1.719 11 residues pruned to eliminate duplicates T: 16 10.367 1.902 0.542 0.376 0.733 0.467 CB 1.420 14 residues pruned to eliminate duplicates U: 20 15.171 2.215 0.575 0.367 0.842 0.579 CB 1.365 20 residues pruned to eliminate duplicates V: 35 31.355 2.253 0.750 0.366 1.000 0.559 CB 1.575 35 residues pruned to eliminate duplicates W: 14 19.615 2.147 0.535 0.901 1.000 0.769 CB 1.178 14 residues pruned to eliminate duplicates X: 18 28.038 2.384 1.147 0.481 0.882 0.706 CB 1.534 10 residues pruned to eliminate duplicates Y: 12 17.282 2.267 0.765 0.419 0.818 0.727 CA 1.732 15 residues pruned to eliminate duplicates Z: 12 16.158 2.146 0.625 0.880 0.909 0.455 CB 1.114 Z: 9 6.265 2.008 0.206 0.350 0.625 0.500 O 1.722 Z: 23 14.846 2.015 0.848 0.316 0.727 0.500 CB 1.432 24 residues pruned to eliminate duplicates Z: 36 24.213 2.267 0.626 0.321 0.914 0.571 CB 1.480 14 residues pruned to eliminate duplicates Z: 16 18.448 2.100 0.620 0.700 0.867 0.400 CB 1.346 12 residues pruned to eliminate duplicates Z: 80 36.024 2.195 0.582 0.391 0.873 0.633 CB 1.499 63 residues pruned to eliminate duplicates Z: 16 17.807 2.115 0.625 0.689 0.867 0.400 CB 1.298 16 residues pruned to eliminate duplicates Z: 29 17.658 2.191 0.346 0.412 0.857 0.643 CB 1.448 29 residues pruned to eliminate duplicates Z: 21 22.918 2.213 0.113 0.935 0.950 0.900 CA 1.527 21 residues pruned to eliminate duplicates Z: 31 33.300 2.193 0.932 0.628 0.867 0.600 CB 1.468 16 residues pruned to eliminate duplicates Z: 6 4.453 1.633 0.727 0.296 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 19 30.228 2.334 0.305 0.915 1.000 0.944 CA 1.653 19 residues pruned to eliminate duplicates Z: 40 26.583 2.178 0.711 0.417 0.872 0.615 CB 1.429 40 residues pruned to eliminate duplicates Z: 12 15.104 2.048 0.565 0.879 0.909 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 14 9.179 1.822 0.774 0.413 0.846 0.615 CB 1.019 14 residues pruned to eliminate duplicates Z: 21 15.588 2.170 0.423 0.388 0.950 0.600 CB 1.339 21 residues pruned to eliminate duplicates Z: 19 23.092 2.345 0.708 0.468 0.944 0.667 CB 1.486 19 residues pruned to eliminate duplicates Z: 35 30.600 2.269 0.820 0.521 0.912 0.647 CB 1.365 35 residues pruned to eliminate duplicates Z: 64 28.150 2.120 0.508 0.390 0.873 0.635 CB 1.429 64 residues pruned to eliminate duplicates Z: 6 3.553 1.624 0.200 0.775 0.800 0.400 CA 0.800 6 residues pruned to eliminate duplicates Z: 20 21.530 2.185 0.980 0.421 0.842 0.684 CB 1.471 20 residues pruned to eliminate duplicates Z: 22 33.614 2.143 0.715 0.850 0.905 0.714 CB 1.634 22 residues pruned to eliminate duplicates Z: 7 12.004 2.008 0.789 0.553 0.833 0.667 CB 1.554 6 residues pruned to eliminate duplicates Z: 16 33.770 2.102 1.094 0.922 0.933 0.867 CB 1.493 17 residues pruned to eliminate duplicates Z: 23 30.204 2.225 0.647 0.675 1.000 0.455 CB 1.495 23 residues pruned to eliminate duplicates Z: 21 31.005 2.257 0.840 0.745 0.950 0.600 CB 1.411 21 residues pruned to eliminate duplicates Z: 26 13.979 2.207 0.460 0.339 0.720 0.440 CB 1.436 26 residues pruned to eliminate duplicates Z: 20 34.585 2.227 0.571 0.941 1.000 0.842 CA 1.573 20 residues pruned to eliminate duplicates Z: 47 33.609 2.249 0.663 0.395 0.957 0.696 CB 1.547 47 residues pruned to eliminate duplicates Z: 8 16.362 2.260 0.273 0.910 1.000 1.000 CA 1.524 7 residues pruned to eliminate duplicates Z: 35 24.936 2.146 0.575 0.427 0.941 0.647 CB 1.450 35 residues pruned to eliminate duplicates Z: 16 28.797 2.122 0.715 0.931 0.933 0.733 CB 1.530 16 residues pruned to eliminate duplicates Z: 27 24.887 2.219 0.632 0.418 1.000 0.654 CB 1.468 5 residues pruned to eliminate duplicates Z: 16 27.149 2.069 0.715 0.916 0.933 0.933 CA 1.496 16 residues pruned to eliminate duplicates Z: 50 31.806 2.175 0.743 0.406 0.898 0.592 CB 1.473 50 residues pruned to eliminate duplicates Z: 14 7.657 1.947 0.382 0.348 0.692 0.462 CA 1.345 14 residues pruned to eliminate duplicates Z: 13 11.905 2.049 0.542 0.442 0.833 0.583 CB 1.386 13 residues pruned to eliminate duplicates Z: 14 17.929 2.176 0.318 0.885 1.000 0.692 CB 1.252 14 residues pruned to eliminate duplicates Z: 21 40.047 2.192 0.782 0.904 1.000 0.600 CB 1.633 20 residues pruned to eliminate duplicates Z: 18 11.134 1.917 0.620 0.377 0.765 0.588 CB 1.296 18 residues pruned to eliminate duplicates Z: 25 18.280 2.257 0.557 0.344 0.833 0.542 CB 1.510 25 residues pruned to eliminate duplicates Z: 19 40.222 2.285 0.681 0.947 1.000 0.833 CB 1.705 19 residues pruned to eliminate duplicates Z: 40 23.850 2.145 0.640 0.360 0.846 0.538 CB 1.492 34 residues pruned to eliminate duplicates Z: 26 16.992 2.088 0.683 0.416 0.720 0.520 CB 1.466 26 residues pruned to eliminate duplicates Z: 63 26.849 2.138 0.666 0.318 0.839 0.581 CB 1.395 63 residues pruned to eliminate duplicates Z: 16 36.278 2.198 0.954 0.917 1.000 0.800 CB 1.538 16 residues pruned to eliminate duplicates Z: 15 40.876 2.189 1.224 0.914 1.000 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 49 30.821 2.194 0.743 0.392 0.917 0.646 CB 1.423 49 residues pruned to eliminate duplicates Z: 41 21.456 2.057 0.707 0.314 0.825 0.525 CB 1.439 30 residues pruned to eliminate duplicates Z: 38 26.436 2.159 0.650 0.401 0.946 0.649 CB 1.432 38 residues pruned to eliminate duplicates Z: 25 21.005 2.257 0.758 0.347 0.875 0.583 CB 1.458 25 residues pruned to eliminate duplicates Z: 19 14.119 2.096 0.924 0.313 0.778 0.556 CB 1.305 19 residues pruned to eliminate duplicates Z: 13 17.082 1.994 0.241 0.923 1.000 0.917 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 20.558 2.064 0.765 0.842 1.000 0.769 CB 1.167 14 residues pruned to eliminate duplicates Z: 36 16.574 1.979 0.737 0.343 0.771 0.543 CB 1.252 36 residues pruned to eliminate duplicates Z: 19 31.412 2.267 0.413 0.932 1.000 0.889 CA 1.614 19 residues pruned to eliminate duplicates Z: 21 33.549 2.167 0.778 0.924 0.900 0.450 CB 1.519 21 residues pruned to eliminate duplicates Z: 23 15.519 2.098 0.865 0.383 0.773 0.545 CB 1.240 23 residues pruned to eliminate duplicates Z: 26 15.878 2.145 0.638 0.410 0.800 0.640 CB 1.242 26 residues pruned to eliminate duplicates Z: 15 36.443 2.234 0.912 0.924 1.000 0.786 CB 1.601 15 residues pruned to eliminate duplicates Z: 14 19.723 2.162 0.758 0.868 0.923 0.231 CB 1.140 14 residues pruned to eliminate duplicates Z: 10 11.548 1.883 0.617 0.341 1.000 0.778 CB 1.503 11 residues pruned to eliminate duplicates Z: 6 8.909 2.066 0.639 0.691 0.800 0.800 CB 1.234 6 residues pruned to eliminate duplicates Z: 7 8.341 1.913 0.768 0.543 0.667 0.667 CB 1.447 Z: 49 28.378 2.218 0.528 0.400 0.917 0.688 CB 1.465 49 residues pruned to eliminate duplicates Z: 29 18.866 2.185 0.807 0.325 0.786 0.607 CB 1.394 29 residues pruned to eliminate duplicates Z: 20 38.226 2.265 0.753 0.915 0.947 0.421 CB 1.647 21 residues pruned to eliminate duplicates Z: 28 23.606 2.202 0.821 0.431 0.889 0.667 CB 1.369 28 residues pruned to eliminate duplicates Z: 18 48.276 2.353 0.972 0.956 1.000 0.471 CB 1.733 19 residues pruned to eliminate duplicates Z: 13 14.715 2.037 0.605 0.442 0.833 0.500 CB 1.655 13 residues pruned to eliminate duplicates Z: 30 24.085 2.189 0.626 0.398 0.931 0.655 CB 1.503 30 residues pruned to eliminate duplicates Z: 29 29.483 2.327 0.831 0.437 0.893 0.679 CB 1.562 29 residues pruned to eliminate duplicates Z: 32 24.390 2.206 0.647 0.408 0.871 0.613 CB 1.524 32 residues pruned to eliminate duplicates Z: 7 5.460 2.060 0.267 0.436 0.667 0.500 CB 1.368 7 residues pruned to eliminate duplicates Z: 6 6.125 1.753 -0.037 0.713 1.000 1.000 C 1.338 6 residues pruned to eliminate duplicates Z: 20 20.794 2.204 0.947 0.405 0.842 0.684 CB 1.459 20 residues pruned to eliminate duplicates Z: 32 26.151 2.156 0.625 0.431 0.935 0.613 CB 1.538 32 residues pruned to eliminate duplicates Z: 16 11.395 2.124 0.474 0.383 0.800 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 20 11.193 1.950 0.511 0.318 0.789 0.579 CB 1.350 20 residues pruned to eliminate duplicates Z: 29 33.669 2.232 0.948 0.582 0.929 0.393 CB 1.456 29 residues pruned to eliminate duplicates Z: 48 32.064 2.252 0.559 0.412 0.957 0.617 CB 1.527 48 residues pruned to eliminate duplicates Z: 6 4.458 1.812 0.869 0.296 0.600 0.400 CA 1.233 6 residues pruned to eliminate duplicates Z: 21 30.171 2.168 0.922 0.760 1.000 0.800 CB 1.285 16 residues pruned to eliminate duplicates Z: 7 8.286 2.003 0.332 0.505 0.833 0.667 CB 1.514 Z: 7 8.196 1.918 0.393 0.603 0.833 0.833 CA 1.363 7 residues pruned to eliminate duplicates Z: 20 39.943 2.213 0.866 0.925 0.947 0.526 CB 1.643 20 residues pruned to eliminate duplicates Z: 44 25.693 2.119 0.643 0.397 0.884 0.488 CB 1.421 44 residues pruned to eliminate duplicates Z: 36 22.494 2.117 0.723 0.330 0.886 0.686 CB 1.419 36 residues pruned to eliminate duplicates Z: 14 8.883 1.858 0.338 0.404 0.846 0.462 CB 1.295 Z: 28 34.912 2.274 0.812 0.653 0.926 0.704 CB 1.527 28 residues pruned to eliminate duplicates Z: 15 16.374 2.042 0.454 0.868 1.000 0.643 CB 1.077 14 residues pruned to eliminate duplicates Z: 16 27.558 2.100 0.759 0.922 0.933 0.733 CA 1.451 16 residues pruned to eliminate duplicates Z: 20 46.081 2.272 0.947 0.926 1.000 0.474 CB 1.676 19 residues pruned to eliminate duplicates Z: 22 19.834 2.144 0.616 0.438 0.905 0.619 CB 1.472 22 residues pruned to eliminate duplicates Z: 45 23.071 2.032 0.662 0.383 0.864 0.614 CB 1.350 45 residues pruned to eliminate duplicates Z: 14 13.246 2.059 0.574 0.346 1.000 0.692 CB 1.340 26 residues pruned to eliminate duplicates Z: 13 10.984 2.106 0.643 0.413 0.750 0.500 CB 1.339 13 residues pruned to eliminate duplicates Z: 19 11.405 1.901 0.755 0.345 0.722 0.333 CB 1.319 19 residues pruned to eliminate duplicates Z: 7 9.009 1.850 1.041 0.519 0.667 0.667 CB 1.434 7 residues pruned to eliminate duplicates Z: 8 5.037 1.802 0.299 0.434 0.857 0.714 CB 1.016 Z: 22 17.946 2.153 0.470 0.402 0.952 0.667 CB 1.441 22 residues pruned to eliminate duplicates Z: 13 22.578 2.150 0.852 0.852 1.000 0.750 CB 1.211 13 residues pruned to eliminate duplicates Z: 23 19.190 2.243 0.486 0.432 0.818 0.682 CB 1.610 23 residues pruned to eliminate duplicates Z: 25 19.509 2.277 0.815 0.333 0.792 0.542 CB 1.461 25 residues pruned to eliminate duplicates Z: 6 6.345 1.877 0.122 0.759 0.800 0.800 CA 1.337 6 residues pruned to eliminate duplicates Z: 27 29.837 2.092 0.860 0.647 0.962 0.500 CB 1.364 25 residues pruned to eliminate duplicates Z: 14 18.852 2.160 0.637 0.835 0.923 0.846 CB 1.200 14 residues pruned to eliminate duplicates Z: 6 2.581 1.321 0.401 0.347 0.800 0.200 CA 0.921 6 residues pruned to eliminate duplicates Z: 30 19.416 2.178 0.565 0.380 0.828 0.621 CB 1.452 30 residues pruned to eliminate duplicates Z: 43 32.767 2.238 0.743 0.419 0.952 0.643 CB 1.480 43 residues pruned to eliminate duplicates Z: 35 23.122 2.336 0.590 0.344 0.824 0.559 CB 1.536 35 residues pruned to eliminate duplicates Z: 8 5.665 1.618 0.436 0.361 0.857 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 25 18.709 2.057 0.690 0.361 0.875 0.625 CB 1.458 25 residues pruned to eliminate duplicates Z: 31 24.570 2.150 0.634 0.455 0.933 0.667 CB 1.433 31 residues pruned to eliminate duplicates Z: 27 20.022 2.133 0.604 0.418 0.885 0.500 CB 1.413 27 residues pruned to eliminate duplicates Z: 23 15.346 2.030 0.676 0.346 0.864 0.682 CB 1.316 23 residues pruned to eliminate duplicates Z: 23 18.749 2.146 0.646 0.376 0.909 0.682 CB 1.422 23 residues pruned to eliminate duplicates Z: 15 19.614 2.301 0.780 0.442 0.929 0.643 CB 1.462 16 residues pruned to eliminate duplicates Z: 16 34.289 2.125 0.968 0.933 1.000 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 17 17.956 2.088 0.799 0.395 0.938 0.625 CB 1.425 17 residues pruned to eliminate duplicates Z: 20 12.589 1.928 0.626 0.361 0.789 0.684 CB 1.356 21 residues pruned to eliminate duplicates Z: 6 9.055 2.142 0.715 0.661 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 56 38.644 2.234 0.758 0.417 0.945 0.618 CB 1.531 62 residues pruned to eliminate duplicates Z: 12 15.833 2.157 0.401 0.901 1.000 0.727 CB 1.127 12 residues pruned to eliminate duplicates Z: 21 11.261 1.920 0.593 0.318 0.750 0.550 CB 1.342 21 residues pruned to eliminate duplicates Z: 21 39.118 2.243 0.923 0.944 0.900 0.650 CA 1.560 21 residues pruned to eliminate duplicates Z: 8 8.849 1.979 0.495 0.503 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 24 17.594 2.072 0.783 0.320 0.913 0.565 CB 1.326 24 residues pruned to eliminate duplicates Z: 8 7.635 2.013 0.190 0.326 1.000 0.714 CA 1.458 7 residues pruned to eliminate duplicates Z: 9 13.461 1.976 0.613 0.790 1.000 0.875 CB 1.157 9 residues pruned to eliminate duplicates Z: 18 14.290 2.018 0.651 0.328 0.882 0.706 CB 1.424 18 residues pruned to eliminate duplicates Z: 35 25.736 2.177 0.654 0.426 0.912 0.676 CB 1.451 35 residues pruned to eliminate duplicates Z: 15 14.041 1.979 0.586 0.403 0.929 0.714 CB 1.426 15 residues pruned to eliminate duplicates Z: 12 14.400 2.121 0.455 0.904 0.909 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 42 19.688 2.132 0.476 0.315 0.854 0.561 CB 1.405 42 residues pruned to eliminate duplicates Z: 33 29.025 2.227 0.742 0.416 0.906 0.656 CB 1.593 33 residues pruned to eliminate duplicates Z: 15 22.803 2.157 0.264 0.944 1.000 1.000 CB 1.548 15 residues pruned to eliminate duplicates Z: 57 32.676 2.207 0.722 0.404 0.875 0.643 CB 1.452 57 residues pruned to eliminate duplicates Z: 18 12.869 1.957 0.920 0.372 0.706 0.471 CB 1.349 18 residues pruned to eliminate duplicates Z: 24 19.025 2.127 0.680 0.336 0.913 0.652 CB 1.455 24 residues pruned to eliminate duplicates Z: 7 8.763 1.973 0.533 0.492 0.833 0.667 CB 1.430 8 residues pruned to eliminate duplicates Z: 16 14.665 2.181 0.600 0.429 0.800 0.600 CB 1.460 16 residues pruned to eliminate duplicates Z: 12 14.923 2.095 0.770 0.368 0.909 0.636 CB 1.537 12 residues pruned to eliminate duplicates Z: 12 19.020 2.157 0.703 0.914 1.000 0.727 CB 1.104 12 residues pruned to eliminate duplicates Z: 13 12.244 2.060 0.126 0.931 1.000 0.917 CB 1.065 13 residues pruned to eliminate duplicates Z: 22 23.919 2.111 0.826 0.688 0.952 0.476 CB 1.197 22 residues pruned to eliminate duplicates Z: 6 2.057 1.818 -0.333 0.610 0.800 0.600 CB 0.854 Z: 22 17.942 2.170 0.908 0.398 0.762 0.571 CB 1.382 22 residues pruned to eliminate duplicates Z: 13 18.866 2.067 0.752 0.456 1.000 0.750 CB 1.573 13 residues pruned to eliminate duplicates Z: 20 18.455 2.179 0.869 0.396 0.895 0.684 CB 1.297 20 residues pruned to eliminate duplicates Z: 9 8.000 1.910 0.231 0.366 1.000 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 11 10.951 2.098 0.684 0.456 0.800 0.700 CB 1.282 11 residues pruned to eliminate duplicates Z: 15 33.545 2.206 0.896 0.922 1.000 0.571 CB 1.507 15 residues pruned to eliminate duplicates Z: 8 6.945 1.689 0.500 0.538 0.857 0.714 CB 1.165 7 residues pruned to eliminate duplicates 7 1.539 1.618 -0.078 0.546 0.833 0.500 CB 0.483 ? Z: 13 17.466 2.134 0.436 0.816 1.000 0.750 CB 1.250 13 residues pruned to eliminate duplicates Z: 23 19.984 2.091 0.513 0.445 0.955 0.682 CB 1.493 23 residues pruned to eliminate duplicates Z: 6 2.709 1.715 0.293 0.584 0.800 0.600 CB 0.630 Z: 16 26.015 2.279 0.609 0.606 1.000 0.800 CB 1.656 16 residues pruned to eliminate duplicates Z: 15 36.639 2.150 1.050 0.900 1.000 0.857 CB 1.587 15 residues pruned to eliminate duplicates Z: 12 17.228 2.067 0.699 0.889 1.000 0.727 CB 1.065 12 residues pruned to eliminate duplicates Z: 22 21.101 2.083 0.766 0.622 0.905 0.238 CB 1.233 24 residues pruned to eliminate duplicates Z: 15 26.709 2.146 0.496 0.903 1.000 0.857 CB 1.585 15 residues pruned to eliminate duplicates Z: 27 17.964 2.008 0.676 0.389 0.846 0.654 CB 1.392 27 residues pruned to eliminate duplicates Z: 23 19.080 2.135 0.742 0.468 0.773 0.500 CB 1.463 23 residues pruned to eliminate duplicates Z: 14 19.646 2.196 0.737 0.851 0.923 0.769 CB 1.145 15 residues pruned to eliminate duplicates Z: 17 23.039 2.176 1.050 0.471 0.875 0.750 CB 1.519 17 residues pruned to eliminate duplicates Z: 21 26.761 2.187 0.260 0.922 1.000 0.900 CA 1.527 21 residues pruned to eliminate duplicates Z: 58 32.822 2.173 0.709 0.374 0.895 0.579 CB 1.498 58 residues pruned to eliminate duplicates Z: 9 6.384 1.815 0.500 0.526 0.750 0.625 CB 1.078 Z: 6 4.508 1.764 0.060 0.423 1.000 0.800 CA 1.168 Z: 15 43.033 2.194 1.263 0.946 1.000 0.714 CB 1.602 15 residues pruned to eliminate duplicates Z: 61 45.400 2.181 0.920 0.520 0.950 0.583 CB 1.444 55 residues pruned to eliminate duplicates Z: 21 16.778 2.040 0.884 0.419 0.900 0.500 CB 1.180 27 residues pruned to eliminate duplicates Z: 7 7.231 1.747 0.166 0.474 1.000 0.833 CB 1.489 7 residues pruned to eliminate duplicates Z: 11 16.281 2.125 0.817 0.914 0.900 0.400 CB 1.048 11 residues pruned to eliminate duplicates Z: 14 12.009 2.005 0.631 0.373 0.846 0.692 CB 1.380 14 residues pruned to eliminate duplicates Z: 13 15.552 1.985 0.880 0.845 0.917 0.083 CB 0.976 13 residues pruned to eliminate duplicates Z: 17 23.399 2.095 0.832 0.711 1.000 0.500 CB 1.258 17 residues pruned to eliminate duplicates Z: 16 19.450 2.171 0.887 0.487 0.867 0.667 CB 1.434 16 residues pruned to eliminate duplicates Z: 48 27.028 2.160 0.863 0.360 0.830 0.596 CB 1.374 48 residues pruned to eliminate duplicates Z: 8 11.731 1.863 0.601 0.617 1.000 0.714 CB 1.331 8 residues pruned to eliminate duplicates Z: 34 22.453 2.035 0.630 0.436 0.909 0.515 CB 1.386 34 residues pruned to eliminate duplicates Z: 12 13.162 2.203 0.739 0.380 0.818 0.636 CB 1.438 12 residues pruned to eliminate duplicates Z: 35 26.467 2.206 0.605 0.454 0.912 0.618 CB 1.474 35 residues pruned to eliminate duplicates Z: 34 24.204 2.157 0.601 0.339 0.879 0.515 CB 1.655 34 residues pruned to eliminate duplicates Z: 13 18.011 2.177 0.560 0.892 0.917 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 22 21.551 2.278 0.769 0.411 0.857 0.571 CB 1.496 22 residues pruned to eliminate duplicates Z: 10 16.224 1.891 0.750 0.589 1.000 0.667 CB 1.501 10 residues pruned to eliminate duplicates Z: 17 32.141 2.204 1.013 0.726 1.000 0.500 CB 1.477 17 residues pruned to eliminate duplicates Z: 6 2.302 1.439 1.628 0.388 0.600 0.600 CB 0.511 6 residues pruned to eliminate duplicates Z: 17 12.334 2.024 0.904 0.355 0.812 0.562 CB 1.152 17 residues pruned to eliminate duplicates Z: 21 20.222 2.161 0.661 0.452 0.950 0.700 CB 1.394 21 residues pruned to eliminate duplicates Z: 49 27.845 2.132 0.747 0.366 0.875 0.625 CB 1.423 49 residues pruned to eliminate duplicates Z: 26 19.025 2.156 0.808 0.333 0.800 0.520 CB 1.465 26 residues pruned to eliminate duplicates Z: 13 18.068 2.167 0.650 0.815 0.917 0.417 CB 1.210 13 residues pruned to eliminate duplicates Z: 6 5.100 1.642 0.555 0.637 1.000 0.800 CB 0.785 Z: 6 2.032 1.853 -0.027 0.201 0.600 0.200 C 1.199 6 residues pruned to eliminate duplicates Z: 33 27.960 2.162 0.669 0.406 0.969 0.625 CB 1.561 33 residues pruned to eliminate duplicates Z: 8 5.365 1.501 0.686 0.418 0.714 0.571 N 1.223 Z: 6 4.433 1.406 0.483 0.693 1.000 0.400 CB 0.797 Z: 9 7.589 1.956 0.300 0.493 0.875 0.750 CB 1.215 9 residues pruned to eliminate duplicates Z: 15 14.639 1.999 0.590 0.480 0.786 0.643 CB 1.598 15 residues pruned to eliminate duplicates Z: 10 2.893 1.840 -0.141 0.323 0.778 0.333 CB 0.952 10 residues pruned to eliminate duplicates Z: 35 19.258 2.084 0.717 0.303 0.824 0.500 CB 1.395 43 residues pruned to eliminate duplicates Z: 28 19.412 2.141 0.529 0.372 0.926 0.630 CB 1.413 28 residues pruned to eliminate duplicates Z: 13 15.634 2.030 0.782 0.465 0.833 0.667 CB 1.551 13 residues pruned to eliminate duplicates Z: 34 22.602 2.130 0.659 0.424 0.818 0.576 CB 1.472 34 residues pruned to eliminate duplicates Z: 9 16.645 2.074 0.765 0.628 1.000 0.875 CA 1.426 9 residues pruned to eliminate duplicates Z: 24 15.205 1.978 0.683 0.308 0.870 0.739 CB 1.355 24 residues pruned to eliminate duplicates Z: 11 7.799 1.952 0.312 0.439 0.800 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 12 20.351 1.989 0.847 0.617 1.000 0.909 CB 1.495 12 residues pruned to eliminate duplicates Z: 15 12.827 2.054 0.502 0.370 0.857 0.714 CB 1.489 15 residues pruned to eliminate duplicates Z: 7 4.578 1.836 0.794 0.295 0.667 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 6 11.403 2.003 0.698 0.593 1.000 0.600 CB 1.371 6 residues pruned to eliminate duplicates Z: 15 34.430 2.144 0.980 0.906 1.000 0.643 CA 1.541 15 residues pruned to eliminate duplicates Z: 15 17.201 2.067 0.698 0.414 1.000 0.643 CB 1.433 15 residues pruned to eliminate duplicates Z: 53 42.791 2.288 0.847 0.516 0.923 0.615 CB 1.497 54 residues pruned to eliminate duplicates Z: 8 5.952 1.824 0.410 0.354 0.857 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 2.423 1.381 0.231 0.314 0.857 0.429 CB 0.771 Using tripeptides from previous cycle as seeds Z: 15 35.461 2.276 0.982 0.883 0.929 0.857 CB 1.635 15 residues pruned to eliminate duplicates Z: 15 34.861 2.265 1.063 0.879 0.929 0.929 CB 1.557 15 residues pruned to eliminate duplicates Z: 17 24.826 2.070 0.602 0.761 1.000 0.688 CB 1.485 17 residues pruned to eliminate duplicates Z: 15 37.281 2.235 1.200 0.875 0.929 0.786 CB 1.587 15 residues pruned to eliminate duplicates Z: 17 30.320 2.095 0.900 0.935 0.938 0.875 CB 1.415 17 residues pruned to eliminate duplicates Z: 15 35.518 2.215 1.174 0.907 0.929 0.786 CB 1.508 15 residues pruned to eliminate duplicates Z: 14 44.954 2.320 1.284 0.941 1.000 0.692 CB 1.633 14 residues pruned to eliminate duplicates Z: 16 31.048 2.109 0.999 0.934 0.933 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 15 33.799 2.241 1.167 0.873 0.929 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 15 36.703 2.245 1.211 0.872 0.929 0.571 CB 1.551 14 residues pruned to eliminate duplicates Z: 15 41.416 2.241 1.222 0.931 1.000 0.929 CB 1.553 16 residues pruned to eliminate duplicates Z: 17 32.496 2.057 1.077 0.941 0.875 0.625 CB 1.509 16 residues pruned to eliminate duplicates Z: 16 39.426 2.104 1.131 0.943 1.000 0.933 CB 1.574 16 residues pruned to eliminate duplicates Z: 21 36.214 2.180 0.665 0.893 1.000 0.750 CA 1.601 21 residues pruned to eliminate duplicates Z: 43 38.020 2.218 0.637 0.677 0.905 0.667 CB 1.517 45 residues pruned to eliminate duplicates Z: 21 32.190 2.156 0.552 0.922 1.000 0.750 CA 1.512 21 residues pruned to eliminate duplicates Z: 22 27.614 2.157 0.894 0.762 0.857 0.571 CB 1.363 22 residues pruned to eliminate duplicates Z: 22 32.835 2.233 0.835 0.756 0.952 0.619 CB 1.462 22 residues pruned to eliminate duplicates Z: 21 35.647 2.290 0.875 0.798 0.900 0.400 CB 1.589 21 residues pruned to eliminate duplicates Z: 49 46.581 2.252 0.807 0.690 0.979 0.604 CB 1.418 49 residues pruned to eliminate duplicates Z: 28 29.366 2.019 0.848 0.633 0.963 0.407 CB 1.389 28 residues pruned to eliminate duplicates Z: 20 41.459 2.292 0.899 0.923 0.947 0.474 CB 1.621 20 residues pruned to eliminate duplicates Z: 19 48.226 2.389 1.161 0.889 0.944 0.611 CB 1.678 19 residues pruned to eliminate duplicates Z: 20 40.411 2.306 1.098 0.835 0.895 0.368 CB 1.603 20 residues pruned to eliminate duplicates Z: 22 36.418 2.253 0.989 0.815 0.905 0.381 CB 1.490 22 residues pruned to eliminate duplicates Z: 46 55.592 2.299 1.046 0.693 0.933 0.533 CB 1.582 48 residues pruned to eliminate duplicates Z: 19 45.274 2.239 1.159 0.925 0.944 0.444 CB 1.640 19 residues pruned to eliminate duplicates Z: 48 42.639 2.174 0.836 0.676 0.936 0.511 CB 1.415 48 residues pruned to eliminate duplicates Z: 48 51.734 2.248 0.948 0.684 0.936 0.489 CB 1.554 48 residues pruned to eliminate duplicates Z: 15 17.801 2.191 0.467 0.793 0.929 0.714 CB 1.233 15 residues pruned to eliminate duplicates Z: 47 52.947 2.293 0.949 0.692 0.957 0.500 CB 1.531 47 residues pruned to eliminate duplicates Z: 48 45.074 2.266 0.895 0.688 0.872 0.574 CB 1.478 48 residues pruned to eliminate duplicates Z: 32 35.542 2.280 0.922 0.597 0.903 0.645 CB 1.471 32 residues pruned to eliminate duplicates Z: 87 48.975 2.156 0.868 0.512 0.919 0.500 CB 1.410 128 residues pruned to eliminate duplicates Z: 14 19.933 2.206 0.620 0.850 1.000 0.538 CB 1.146 14 residues pruned to eliminate duplicates Z: 28 39.449 2.210 1.108 0.670 0.963 0.630 CB 1.447 28 residues pruned to eliminate duplicates Z: 36 32.093 2.210 0.936 0.525 0.886 0.629 CB 1.396 36 residues pruned to eliminate duplicates Z: 36 36.778 2.240 1.002 0.540 0.971 0.657 CB 1.372 28 residues pruned to eliminate duplicates Z: 15 20.467 2.051 0.866 0.868 0.929 0.500 CB 1.125 15 residues pruned to eliminate duplicates Z: 25 33.301 2.296 1.022 0.622 0.917 0.708 CB 1.424 25 residues pruned to eliminate duplicates Z: 46 42.317 2.199 0.901 0.650 0.911 0.444 CB 1.439 46 residues pruned to eliminate duplicates Z: 28 43.192 2.301 1.053 0.668 1.000 0.630 CB 1.507 36 residues pruned to eliminate duplicates Z: 14 26.780 2.307 0.888 0.826 0.923 0.538 CB 1.394 14 residues pruned to eliminate duplicates Z: 29 38.913 2.232 1.073 0.634 0.929 0.393 CB 1.509 29 residues pruned to eliminate duplicates Z: 48 50.142 2.218 1.012 0.705 0.936 0.489 CB 1.453 48 residues pruned to eliminate duplicates Z: 20 27.205 2.125 0.967 0.496 0.895 0.526 CB 1.676 20 residues pruned to eliminate duplicates Z: 33 35.559 2.231 0.996 0.592 0.969 0.562 CB 1.335 33 residues pruned to eliminate duplicates Z: 7 10.476 1.415 1.569 0.460 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 22 26.435 2.219 1.158 0.398 0.905 0.571 CB 1.482 22 residues pruned to eliminate duplicates Z: 38 35.744 2.154 0.959 0.556 0.946 0.486 CB 1.394 38 residues pruned to eliminate duplicates Z: 48 53.959 2.282 1.008 0.674 0.957 0.574 CB 1.528 48 residues pruned to eliminate duplicates Z: 29 25.207 2.175 0.895 0.557 0.893 0.714 CB 1.225 29 residues pruned to eliminate duplicates Z: 28 32.464 2.243 0.955 0.642 0.926 0.704 CB 1.348 28 residues pruned to eliminate duplicates Z: 9 6.687 1.720 0.523 0.394 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 28 37.400 2.250 0.869 0.661 1.000 0.667 CB 1.474 28 residues pruned to eliminate duplicates Z: 57 42.592 2.221 0.888 0.595 0.875 0.536 CB 1.417 57 residues pruned to eliminate duplicates Z: 54 45.826 2.256 0.851 0.632 0.887 0.528 CB 1.502 54 residues pruned to eliminate duplicates Z: 54 46.168 2.245 1.016 0.606 0.906 0.434 CB 1.399 54 residues pruned to eliminate duplicates Z: 24 21.873 2.073 1.083 0.398 0.826 0.565 CB 1.424 24 residues pruned to eliminate duplicates Z: 8 5.776 1.931 0.438 0.274 0.714 0.714 CB 1.421 Z: 6 4.673 1.584 0.671 0.392 0.800 0.800 CA 1.106 6 residues pruned to eliminate duplicates Z: 35 26.708 2.203 0.677 0.397 0.941 0.588 CB 1.468 43 residues pruned to eliminate duplicates Z: 9 7.364 2.076 0.203 0.288 0.875 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 24 21.627 2.183 0.530 0.431 0.957 0.565 CB 1.516 24 residues pruned to eliminate duplicates Z: 36 27.718 2.218 0.614 0.367 1.000 0.600 CB 1.510 36 residues pruned to eliminate duplicates Z: 38 30.620 2.253 0.668 0.421 0.919 0.622 CB 1.583 38 residues pruned to eliminate duplicates Z: 31 25.143 2.190 0.626 0.400 0.933 0.667 CB 1.535 31 residues pruned to eliminate duplicates Z: 42 28.196 2.237 0.711 0.383 0.902 0.634 CB 1.443 42 residues pruned to eliminate duplicates Z: 35 25.773 2.202 0.642 0.390 0.912 0.676 CB 1.506 35 residues pruned to eliminate duplicates Z: 40 26.543 2.193 0.659 0.416 0.897 0.615 CB 1.421 40 residues pruned to eliminate duplicates Z: 49 26.775 2.186 0.580 0.373 0.875 0.625 CB 1.465 49 residues pruned to eliminate duplicates Z: 44 24.374 2.201 0.535 0.382 0.860 0.628 CB 1.450 44 residues pruned to eliminate duplicates Z: 50 27.554 2.204 0.589 0.373 0.898 0.592 CB 1.433 50 residues pruned to eliminate duplicates Z: 30 24.637 2.207 0.690 0.382 0.897 0.724 CB 1.550 30 residues pruned to eliminate duplicates Z: 36 23.530 2.112 0.606 0.393 0.914 0.629 CB 1.436 36 residues pruned to eliminate duplicates Z: 82 37.325 2.252 0.650 0.367 0.877 0.605 CB 1.469 82 residues pruned to eliminate duplicates Z: 61 32.296 2.213 0.704 0.366 0.883 0.550 CB 1.445 61 residues pruned to eliminate duplicates Z: 51 29.894 2.142 0.667 0.363 0.920 0.600 CB 1.491 51 residues pruned to eliminate duplicates Z: 42 24.306 2.113 0.636 0.363 0.927 0.488 CB 1.373 42 residues pruned to eliminate duplicates Z: 47 33.198 2.224 0.774 0.397 0.957 0.630 CB 1.446 47 residues pruned to eliminate duplicates Z: 30 25.672 2.257 0.595 0.402 0.966 0.655 CB 1.521 30 residues pruned to eliminate duplicates Z: 37 29.316 2.261 0.531 0.388 1.000 0.750 CB 1.591 37 residues pruned to eliminate duplicates Z: 48 28.684 2.168 0.630 0.402 0.936 0.617 CB 1.402 48 residues pruned to eliminate duplicates Z: 48 33.744 2.200 0.682 0.429 0.979 0.723 CB 1.463 48 residues pruned to eliminate duplicates Z: 25 25.741 2.224 0.773 0.432 0.958 0.625 CB 1.493 25 residues pruned to eliminate duplicates Z: 43 28.460 2.223 0.606 0.362 0.952 0.690 CB 1.498 43 residues pruned to eliminate duplicates Z: 22 17.308 2.103 0.574 0.367 0.905 0.524 CB 1.455 22 residues pruned to eliminate duplicates Z: 17 15.430 2.123 0.534 0.382 0.938 0.500 CB 1.434 17 residues pruned to eliminate duplicates Z: 36 22.403 2.095 0.643 0.438 0.914 0.543 CB 1.283 36 residues pruned to eliminate duplicates Z: 48 29.874 2.213 0.596 0.397 0.936 0.660 CB 1.469 48 residues pruned to eliminate duplicates Z: 40 24.580 2.069 0.681 0.385 0.923 0.564 CB 1.384 40 residues pruned to eliminate duplicates Z: 25 15.238 1.936 0.970 0.316 0.750 0.500 CB 1.333 25 residues pruned to eliminate duplicates Z: 19 15.343 2.044 0.873 0.309 0.889 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 21 17.605 2.189 0.926 0.347 0.800 0.550 CB 1.378 21 residues pruned to eliminate duplicates Z: 20 15.120 2.044 0.820 0.298 0.895 0.632 CB 1.305 20 residues pruned to eliminate duplicates Z: 20 14.544 2.123 0.665 0.368 0.842 0.737 CB 1.291 20 residues pruned to eliminate duplicates Z: 13 13.489 2.169 1.028 0.330 0.833 0.583 CB 1.280 13 residues pruned to eliminate duplicates Z: 21 18.182 2.139 0.868 0.342 0.800 0.450 CB 1.509 21 residues pruned to eliminate duplicates Z: 22 17.033 2.047 0.796 0.363 0.857 0.571 CB 1.366 22 residues pruned to eliminate duplicates Z: 18 22.277 2.174 0.759 0.475 0.941 0.588 CB 1.540 8 residues pruned to eliminate duplicates Z: 6 4.620 1.590 0.375 0.399 1.000 0.400 CB 1.052 6 residues pruned to eliminate duplicates Z: 18 15.232 2.092 0.539 0.421 0.941 0.647 CB 1.324 18 residues pruned to eliminate duplicates Z: 13 18.929 2.242 0.828 0.442 0.833 0.583 CB 1.699 13 residues pruned to eliminate duplicates Z: 29 24.381 2.225 0.717 0.392 0.893 0.607 CB 1.515 29 residues pruned to eliminate duplicates Z: 12 18.128 2.269 0.682 0.427 1.000 0.545 CA 1.544 12 residues pruned to eliminate duplicates Z: 14 20.098 2.185 0.845 0.433 0.923 0.538 CB 1.606 14 residues pruned to eliminate duplicates Z: 12 19.363 2.299 1.024 0.436 0.818 0.636 CB 1.638 12 residues pruned to eliminate duplicates Z: 15 16.118 2.082 0.923 0.376 0.857 0.500 CB 1.433 15 residues pruned to eliminate duplicates Z: 12 21.730 2.314 0.964 0.434 0.909 0.636 CB 1.697 12 residues pruned to eliminate duplicates Z: 13 24.368 2.238 0.953 0.467 1.000 0.500 CB 1.665 13 residues pruned to eliminate duplicates Z: 13 21.075 2.267 0.911 0.415 0.917 0.583 CB 1.674 13 residues pruned to eliminate duplicates Z: 19 26.458 2.360 0.883 0.467 0.889 0.722 CB 1.633 19 residues pruned to eliminate duplicates Z: 18 16.555 2.301 0.703 0.428 0.765 0.588 CB 1.445 18 residues pruned to eliminate duplicates Z: 36 25.512 2.254 0.759 0.354 0.857 0.600 CB 1.487 36 residues pruned to eliminate duplicates Z: 54 26.236 2.218 0.689 0.336 0.830 0.547 CB 1.386 54 residues pruned to eliminate duplicates Z: 24 18.475 2.262 0.791 0.333 0.826 0.478 CB 1.381 8 residues pruned to eliminate duplicates Z: 7 6.304 1.884 0.136 0.319 1.000 0.333 CB 1.468 7 residues pruned to eliminate duplicates Z: 16 18.197 2.295 0.866 0.361 0.867 0.600 CB 1.470 16 residues pruned to eliminate duplicates Z: 6 5.129 1.964 0.545 0.310 1.000 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 25 19.293 2.287 0.720 0.332 0.833 0.500 CB 1.444 25 residues pruned to eliminate duplicates Z: 6 6.272 1.731 0.668 0.460 0.800 0.400 CA 1.264 6 residues pruned to eliminate duplicates Z: 35 26.128 2.269 0.733 0.358 0.853 0.676 CB 1.558 59 residues pruned to eliminate duplicates Z: 11 23.987 2.358 0.884 0.468 1.000 0.600 CB 1.764 Z: 6 7.600 1.864 0.783 0.422 1.000 0.600 CA 1.110 6 residues pruned to eliminate duplicates Z: 36 25.458 2.264 0.819 0.332 0.829 0.600 CB 1.515 47 residues pruned to eliminate duplicates Z: 24 20.611 2.348 0.602 0.352 0.870 0.652 CB 1.542 Z: 13 15.620 2.128 0.386 0.906 1.000 0.583 CB 1.087 12 residues pruned to eliminate duplicates Z: 14 17.038 2.017 0.704 0.892 1.000 0.385 CB 0.987 13 residues pruned to eliminate duplicates Z: 12 18.810 2.139 0.681 0.917 1.000 0.636 CB 1.113 12 residues pruned to eliminate duplicates Z: 22 29.865 2.140 0.983 0.672 1.000 0.571 CB 1.310 22 residues pruned to eliminate duplicates Z: 28 28.459 2.092 1.082 0.611 0.889 0.519 CB 1.273 28 residues pruned to eliminate duplicates Z: 23 33.342 2.179 0.978 0.695 1.000 0.545 CB 1.380 23 residues pruned to eliminate duplicates Z: 16 23.641 2.167 0.934 0.685 0.933 0.467 CB 1.317 16 residues pruned to eliminate duplicates Z: 28 29.830 2.124 0.977 0.681 0.926 0.704 CB 1.250 28 residues pruned to eliminate duplicates Z: 21 32.319 2.214 1.048 0.687 1.000 0.700 CB 1.343 21 residues pruned to eliminate duplicates Z: 21 31.547 2.197 1.008 0.680 1.000 0.600 CB 1.355 21 residues pruned to eliminate duplicates Z: 44 26.395 2.031 0.748 0.435 0.930 0.535 CB 1.303 44 residues pruned to eliminate duplicates Z: 21 31.339 2.181 1.088 0.679 0.950 0.500 CB 1.374 21 residues pruned to eliminate duplicates Z: 28 31.146 2.168 0.979 0.619 0.926 0.704 CB 1.348 28 residues pruned to eliminate duplicates Z: 29 28.723 2.119 0.990 0.610 0.929 0.536 CB 1.248 29 residues pruned to eliminate duplicates Z: 25 22.631 2.105 0.899 0.530 0.875 0.500 CB 1.283 25 residues pruned to eliminate duplicates Z: 97 40.324 2.115 0.723 0.410 0.906 0.552 CB 1.369 97 residues pruned to eliminate duplicates Z: 38 29.813 2.094 1.000 0.502 0.865 0.541 CB 1.351 40 residues pruned to eliminate duplicates Z: 7 11.959 1.839 1.129 0.390 1.000 0.833 CA 1.400 7 residues pruned to eliminate duplicates Z: 23 23.874 2.085 0.949 0.641 0.955 0.455 CB 1.150 23 residues pruned to eliminate duplicates Z: 28 25.973 2.157 0.788 0.655 0.852 0.519 CB 1.318 28 residues pruned to eliminate duplicates Z: 27 20.664 2.006 0.756 0.572 0.846 0.577 CB 1.269 27 residues pruned to eliminate duplicates Z: 28 31.645 2.147 0.974 0.642 0.926 0.593 CB 1.359 28 residues pruned to eliminate duplicates Z: 7 4.444 2.098 0.428 0.525 0.500 0.500 CB 1.181 7 residues pruned to eliminate duplicates Z: 28 33.581 2.158 0.995 0.668 0.926 0.556 CB 1.388 28 residues pruned to eliminate duplicates Z: 37 27.598 2.188 0.715 0.386 0.889 0.639 CB 1.556 37 residues pruned to eliminate duplicates Z: 39 27.195 2.122 0.764 0.395 0.895 0.579 CB 1.472 39 residues pruned to eliminate duplicates Z: 40 28.048 2.146 0.727 0.384 0.897 0.487 CB 1.528 40 residues pruned to eliminate duplicates Z: 37 24.883 1.974 0.892 0.350 0.861 0.611 CB 1.516 37 residues pruned to eliminate duplicates Z: 54 28.638 2.171 0.669 0.368 0.849 0.566 CB 1.472 54 residues pruned to eliminate duplicates Z: 34 23.046 2.208 0.583 0.357 0.848 0.515 CB 1.578 34 residues pruned to eliminate duplicates Z: 81 40.810 2.220 0.663 0.380 0.938 0.650 CB 1.498 81 residues pruned to eliminate duplicates Z: 43 31.108 2.213 0.769 0.414 0.905 0.690 CB 1.483 43 residues pruned to eliminate duplicates Z: 33 27.685 2.243 0.746 0.414 0.875 0.625 CB 1.563 33 residues pruned to eliminate duplicates Z: 39 24.140 2.152 0.749 0.376 0.868 0.579 CB 1.367 39 residues pruned to eliminate duplicates Z: 48 24.097 2.096 0.511 0.475 0.851 0.638 CB 1.338 48 residues pruned to eliminate duplicates Z: 37 27.683 2.226 0.680 0.375 0.917 0.611 CB 1.538 37 residues pruned to eliminate duplicates Z: 34 25.034 2.183 0.532 0.363 0.970 0.545 CB 1.557 34 residues pruned to eliminate duplicates Z: 48 33.434 2.235 0.648 0.402 0.957 0.681 CB 1.533 48 residues pruned to eliminate duplicates Z: 64 37.548 2.207 0.676 0.433 0.952 0.651 CB 1.439 64 residues pruned to eliminate duplicates 6 1.953 1.446 0.184 0.424 1.000 0.600 CB 0.552 ? Z: 10 10.884 1.837 0.673 0.481 0.889 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 80 38.446 2.171 0.713 0.386 0.911 0.633 CB 1.440 80 residues pruned to eliminate duplicates Z: 67 35.320 2.202 0.683 0.382 0.894 0.621 CB 1.488 67 residues pruned to eliminate duplicates Z: 48 31.214 2.209 0.698 0.392 0.915 0.596 CB 1.488 48 residues pruned to eliminate duplicates Z: 58 29.842 2.165 0.603 0.403 0.895 0.544 CB 1.410 58 residues pruned to eliminate duplicates Z: 81 40.687 2.236 0.622 0.384 0.950 0.600 CB 1.494 81 residues pruned to eliminate duplicates Z: 37 30.914 2.213 0.703 0.404 1.000 0.611 CB 1.513 37 residues pruned to eliminate duplicates Z: 35 26.687 2.186 0.687 0.414 0.912 0.529 CB 1.488 35 residues pruned to eliminate duplicates Z: 56 32.064 2.191 0.574 0.433 0.945 0.527 CB 1.422 56 residues pruned to eliminate duplicates Z: 56 31.490 2.239 0.523 0.409 0.927 0.618 CB 1.478 56 residues pruned to eliminate duplicates Z: 66 36.491 2.247 0.611 0.392 0.938 0.600 CB 1.494 66 residues pruned to eliminate duplicates Z: 84 39.041 2.217 0.672 0.376 0.916 0.602 CB 1.441 84 residues pruned to eliminate duplicates Z: 11 10.137 2.165 0.720 0.418 0.800 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 20 14.313 2.118 0.553 0.407 0.842 0.526 CB 1.307 20 residues pruned to eliminate duplicates Z: 38 23.172 2.265 0.487 0.410 0.865 0.595 CB 1.437 38 residues pruned to eliminate duplicates Z: 19 16.975 2.289 0.423 0.437 0.944 0.722 CB 1.388 19 residues pruned to eliminate duplicates Z: 48 30.751 2.222 0.657 0.410 0.936 0.596 CB 1.430 48 residues pruned to eliminate duplicates Z: 22 16.036 2.120 0.555 0.389 0.857 0.524 CB 1.394 22 residues pruned to eliminate duplicates Z: 19 19.046 2.311 0.590 0.450 0.889 0.611 CB 1.446 19 residues pruned to eliminate duplicates Z: 68 35.794 2.271 0.682 0.377 0.881 0.537 CB 1.483 68 residues pruned to eliminate duplicates Z: 15 12.656 2.046 0.365 0.431 0.929 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 23 17.188 2.192 0.689 0.378 0.864 0.591 CB 1.305 23 residues pruned to eliminate duplicates Z: 57 31.000 2.237 0.521 0.379 0.964 0.571 CB 1.437 57 residues pruned to eliminate duplicates Z: 19 17.413 2.213 0.594 0.412 0.889 0.722 CB 1.435 19 residues pruned to eliminate duplicates Z: 57 32.523 2.228 0.599 0.419 0.893 0.607 CB 1.486 57 residues pruned to eliminate duplicates Z: 36 22.672 2.243 0.579 0.422 0.886 0.571 CB 1.324 36 residues pruned to eliminate duplicates Z: 27 26.953 2.317 0.598 0.507 0.923 0.731 CB 1.536 27 residues pruned to eliminate duplicates Z: 51 30.113 2.230 0.602 0.389 0.900 0.680 CB 1.489 51 residues pruned to eliminate duplicates Z: 40 25.380 2.234 0.698 0.375 0.872 0.538 CB 1.404 40 residues pruned to eliminate duplicates Z: 29 21.918 2.281 0.476 0.451 0.929 0.679 CB 1.393 29 residues pruned to eliminate duplicates Z: 22 22.964 2.262 0.573 0.482 0.952 0.714 CB 1.507 22 residues pruned to eliminate duplicates Z: 37 23.360 2.131 0.664 0.360 0.889 0.667 CB 1.436 37 residues pruned to eliminate duplicates Z: 34 23.170 2.210 0.600 0.354 0.879 0.606 CB 1.520 34 residues pruned to eliminate duplicates Z: 12 13.635 2.300 0.571 0.430 0.818 0.636 CA 1.494 12 residues pruned to eliminate duplicates Z: 20 24.264 2.268 0.864 0.422 0.947 0.684 CB 1.508 20 residues pruned to eliminate duplicates Z: 11 15.571 2.346 0.709 0.392 0.900 0.700 CB 1.529 11 residues pruned to eliminate duplicates Z: 12 18.178 2.291 0.753 0.449 0.909 0.636 CB 1.583 12 residues pruned to eliminate duplicates Z: 34 20.894 2.103 0.723 0.344 0.848 0.667 CB 1.402 34 residues pruned to eliminate duplicates Z: 36 26.849 2.179 0.779 0.394 0.886 0.686 CB 1.479 36 residues pruned to eliminate duplicates Z: 37 25.863 2.137 0.772 0.379 0.833 0.667 CB 1.554 37 residues pruned to eliminate duplicates Z: 25 16.474 2.099 0.603 0.318 0.833 0.542 CB 1.467 25 residues pruned to eliminate duplicates Z: 25 17.692 2.105 0.708 0.360 0.833 0.625 CB 1.402 25 residues pruned to eliminate duplicates Z: 71 33.884 2.189 0.738 0.360 0.829 0.586 CB 1.494 71 residues pruned to eliminate duplicates Z: 18 18.236 2.295 0.799 0.390 0.824 0.588 CB 1.461 18 residues pruned to eliminate duplicates Z: 25 19.318 2.131 0.746 0.387 0.875 0.583 CB 1.365 25 residues pruned to eliminate duplicates Z: 73 35.281 2.164 0.739 0.349 0.889 0.597 CB 1.464 73 residues pruned to eliminate duplicates Z: 35 21.402 2.116 0.717 0.297 0.882 0.588 CB 1.437 35 residues pruned to eliminate duplicates Z: 34 23.830 2.248 0.683 0.333 0.909 0.667 CB 1.447 34 residues pruned to eliminate duplicates Z: 34 21.189 2.149 0.633 0.349 0.848 0.576 CB 1.459 34 residues pruned to eliminate duplicates Z: 18 10.252 1.981 0.521 0.369 0.824 0.529 CB 1.152 18 residues pruned to eliminate duplicates Z: 45 26.954 2.214 0.632 0.388 0.864 0.477 CB 1.466 45 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 16 B: 103 C: 24 D: 114 CC for partial structure against native data = 40.57 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.469, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.748 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.782 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.696, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.787 for dens.mod. cycle 9 = 0.300, Contrast = 0.707, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1296 peaks > 0.5 sigma used to seed fragment search Space for about 357 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 37.174 2.254 0.872 0.928 1.000 0.857 CA 1.648 B: 16 22.328 2.068 0.423 0.923 0.933 0.800 CB 1.475 15 residues pruned to eliminate duplicates C: 18 41.745 2.333 0.720 0.944 1.000 0.882 CA 1.748 D: 62 38.721 2.232 0.660 0.417 0.934 0.623 CB 1.562 E: 17 30.602 2.135 0.874 0.934 0.938 0.812 CB 1.422 17 residues pruned to eliminate duplicates F: 51 25.210 2.109 0.516 0.414 0.920 0.580 CB 1.327 51 residues pruned to eliminate duplicates G: 16 35.407 2.158 0.765 0.937 1.000 0.933 CA 1.671 16 residues pruned to eliminate duplicates H: 49 32.824 2.202 0.677 0.421 0.917 0.646 CB 1.520 49 residues pruned to eliminate duplicates I: 10 23.900 2.380 0.950 0.562 1.000 0.667 CB 1.616 11 residues pruned to eliminate duplicates J: 19 24.457 2.268 0.939 0.435 0.889 0.611 CB 1.577 11 residues pruned to eliminate duplicates K: 8 16.925 2.196 0.825 0.656 0.857 0.714 CB 1.612 L: 39 23.094 2.205 0.567 0.398 0.868 0.632 CB 1.390 39 residues pruned to eliminate duplicates M: 19 34.717 2.264 0.580 0.930 0.944 0.833 CB 1.693 19 residues pruned to eliminate duplicates N: 12 11.867 1.755 0.714 0.562 1.000 0.818 CB 1.120 3 residues pruned to eliminate duplicates O: 41 23.028 2.086 0.562 0.388 0.900 0.550 CB 1.398 41 residues pruned to eliminate duplicates P: 12 31.749 2.352 0.673 0.931 1.000 0.818 CA 1.700 12 residues pruned to eliminate duplicates Q: 21 18.751 2.219 0.698 0.426 0.800 0.600 CB 1.503 21 residues pruned to eliminate duplicates R: 17 22.688 2.085 0.472 0.932 0.938 0.625 CB 1.377 17 residues pruned to eliminate duplicates S: 25 18.637 2.242 0.686 0.317 0.875 0.583 CB 1.408 T: 19 31.863 2.250 0.479 0.921 0.944 0.667 CB 1.682 19 residues pruned to eliminate duplicates U: 18 28.758 2.197 0.903 0.590 0.941 0.765 CB 1.626 V: 15 20.307 2.034 0.652 0.842 1.000 0.643 CB 1.203 W: 32 34.361 2.188 0.918 0.668 0.903 0.548 CB 1.394 35 residues pruned to eliminate duplicates X: 12 15.640 2.140 0.491 0.892 1.000 0.636 CB 1.062 Y: 55 27.777 2.176 0.638 0.353 0.833 0.574 CB 1.492 55 residues pruned to eliminate duplicates Z: 37 25.493 2.163 0.616 0.382 0.917 0.639 CB 1.503 37 residues pruned to eliminate duplicates Z: 30 41.647 2.220 0.783 0.878 0.966 0.759 CB 1.468 32 residues pruned to eliminate duplicates Z: 38 27.941 2.145 0.708 0.367 0.946 0.649 CB 1.528 38 residues pruned to eliminate duplicates Z: 54 25.942 2.140 0.669 0.398 0.811 0.566 CB 1.369 54 residues pruned to eliminate duplicates Z: 8 7.815 1.715 0.246 0.596 0.857 0.714 CB 1.471 8 residues pruned to eliminate duplicates Z: 36 21.359 2.157 0.706 0.350 0.800 0.600 CB 1.443 20 residues pruned to eliminate duplicates Z: 41 27.527 2.167 0.694 0.393 0.925 0.650 CB 1.436 13 residues pruned to eliminate duplicates Z: 12 12.948 2.090 0.576 0.406 0.909 0.636 CB 1.439 8 residues pruned to eliminate duplicates Z: 17 16.619 2.197 0.630 0.332 0.875 0.688 CB 1.594 17 residues pruned to eliminate duplicates Z: 35 28.341 2.206 0.646 0.370 0.971 0.676 CB 1.586 35 residues pruned to eliminate duplicates Z: 36 23.096 2.165 0.591 0.364 0.914 0.571 CB 1.435 38 residues pruned to eliminate duplicates Z: 21 35.729 2.194 0.717 0.836 1.000 0.650 CA 1.587 21 residues pruned to eliminate duplicates Z: 19 25.706 2.176 0.228 0.936 1.000 0.944 CA 1.579 19 residues pruned to eliminate duplicates Z: 16 19.699 2.082 0.731 0.725 0.933 0.400 CB 1.235 12 residues pruned to eliminate duplicates Z: 38 25.254 2.094 0.677 0.536 0.892 0.459 CB 1.280 38 residues pruned to eliminate duplicates Z: 11 9.760 1.897 0.624 0.360 0.900 0.700 N 1.294 11 residues pruned to eliminate duplicates Z: 35 27.567 2.152 0.616 0.419 0.941 0.647 CB 1.571 35 residues pruned to eliminate duplicates Z: 13 8.696 1.912 0.626 0.359 0.667 0.500 CA 1.410 13 residues pruned to eliminate duplicates Z: 21 14.672 2.042 0.436 0.365 0.900 0.550 CB 1.438 14 residues pruned to eliminate duplicates Z: 44 28.682 2.232 0.595 0.361 0.930 0.628 CB 1.534 44 residues pruned to eliminate duplicates Z: 35 24.478 2.252 0.797 0.334 0.794 0.618 CB 1.565 35 residues pruned to eliminate duplicates Z: 22 22.824 2.143 0.554 0.453 1.000 0.762 CB 1.569 22 residues pruned to eliminate duplicates Z: 20 12.499 2.169 0.443 0.375 0.737 0.421 CB 1.421 20 residues pruned to eliminate duplicates Z: 12 17.890 2.166 0.573 0.909 1.000 0.818 CB 1.124 12 residues pruned to eliminate duplicates Z: 26 21.622 2.222 0.630 0.370 0.960 0.680 CB 1.430 18 residues pruned to eliminate duplicates Z: 6 8.741 2.043 0.410 0.669 0.800 0.800 CA 1.451 6 residues pruned to eliminate duplicates Z: 37 28.041 2.234 0.786 0.385 0.917 0.611 CB 1.444 37 residues pruned to eliminate duplicates Z: 15 17.522 2.009 0.489 0.853 1.000 0.786 CB 1.158 15 residues pruned to eliminate duplicates Z: 12 15.156 2.113 0.637 0.391 0.909 0.545 CB 1.630 12 residues pruned to eliminate duplicates Z: 11 12.134 1.890 0.714 0.460 0.900 0.500 CA 1.371 11 residues pruned to eliminate duplicates Z: 19 35.933 2.242 0.723 0.916 0.944 0.611 CB 1.640 19 residues pruned to eliminate duplicates Z: 41 26.612 2.241 0.721 0.336 0.825 0.600 CB 1.581 41 residues pruned to eliminate duplicates Z: 70 46.970 2.178 0.752 0.590 0.899 0.464 CB 1.513 70 residues pruned to eliminate duplicates Z: 9 9.224 2.166 0.562 0.411 0.750 0.375 CB 1.410 9 residues pruned to eliminate duplicates Z: 36 22.461 2.252 0.602 0.325 0.829 0.543 CB 1.540 36 residues pruned to eliminate duplicates Z: 13 30.190 2.224 0.671 0.945 1.000 1.000 CA 1.624 13 residues pruned to eliminate duplicates Z: 16 33.012 2.159 0.989 0.923 0.933 0.667 CB 1.494 16 residues pruned to eliminate duplicates Z: 16 20.580 2.125 0.688 0.706 0.933 0.400 CB 1.316 16 residues pruned to eliminate duplicates Z: 14 18.530 2.151 0.498 0.884 1.000 0.923 CB 1.153 14 residues pruned to eliminate duplicates Z: 12 19.287 2.130 0.565 0.926 0.909 0.909 CB 1.346 12 residues pruned to eliminate duplicates Z: 21 20.176 2.101 0.933 0.423 0.900 0.750 CB 1.338 21 residues pruned to eliminate duplicates Z: 18 11.848 2.082 0.688 0.307 0.824 0.529 CB 1.231 18 residues pruned to eliminate duplicates Z: 12 16.931 1.964 0.986 0.489 0.909 0.909 CB 1.456 12 residues pruned to eliminate duplicates Z: 12 12.547 2.113 0.763 0.485 0.818 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 7 14.293 1.969 1.071 0.462 1.000 0.667 C 1.487 7 residues pruned to eliminate duplicates Z: 33 14.994 2.009 0.509 0.263 0.781 0.500 CB 1.467 33 residues pruned to eliminate duplicates Z: 57 34.475 2.251 0.615 0.415 0.893 0.625 CB 1.550 57 residues pruned to eliminate duplicates Z: 15 12.578 1.985 0.353 0.810 0.857 0.714 CB 1.115 15 residues pruned to eliminate duplicates Z: 17 31.128 2.092 0.801 0.917 0.938 0.812 CA 1.554 17 residues pruned to eliminate duplicates Z: 18 22.471 2.309 0.802 0.503 0.941 0.765 CB 1.387 18 residues pruned to eliminate duplicates Z: 16 35.161 2.176 1.065 0.882 0.933 0.867 CB 1.566 15 residues pruned to eliminate duplicates Z: 29 19.709 2.125 0.655 0.348 0.893 0.679 CB 1.398 29 residues pruned to eliminate duplicates Z: 15 14.990 2.087 0.684 0.408 0.929 0.714 CB 1.353 15 residues pruned to eliminate duplicates Z: 41 28.147 2.136 0.795 0.363 0.900 0.625 CB 1.495 40 residues pruned to eliminate duplicates Z: 8 9.224 1.877 0.897 0.440 0.714 0.571 CB 1.458 Z: 13 15.989 2.063 0.582 0.423 0.917 0.333 CA 1.673 13 residues pruned to eliminate duplicates Z: 15 11.756 2.051 0.527 0.438 0.857 0.571 CB 1.248 15 residues pruned to eliminate duplicates Z: 36 27.232 2.224 0.764 0.361 0.857 0.657 CB 1.591 36 residues pruned to eliminate duplicates Z: 16 14.656 1.906 0.531 0.846 1.000 0.400 CB 0.963 16 residues pruned to eliminate duplicates Z: 19 15.656 2.126 0.595 0.397 0.889 0.556 CB 1.365 19 residues pruned to eliminate duplicates Z: 11 8.086 1.952 0.567 0.492 0.700 0.500 CB 1.204 8 residues pruned to eliminate duplicates Z: 19 36.450 2.231 0.719 0.899 1.000 0.500 CA 1.600 19 residues pruned to eliminate duplicates Z: 16 30.417 2.163 0.646 0.932 1.000 0.800 CB 1.541 16 residues pruned to eliminate duplicates Z: 11 19.908 2.259 0.668 0.529 1.000 0.600 CA 1.623 11 residues pruned to eliminate duplicates Z: 17 15.410 2.216 0.663 0.319 0.875 0.625 CB 1.458 16 residues pruned to eliminate duplicates Z: 13 19.966 2.020 1.114 0.576 1.000 0.667 CB 1.255 8 residues pruned to eliminate duplicates Z: 22 33.554 2.105 0.837 0.913 0.952 0.619 CB 1.407 22 residues pruned to eliminate duplicates Z: 6 6.745 1.901 0.258 0.653 0.800 0.800 CA 1.368 6 residues pruned to eliminate duplicates Z: 34 24.565 2.165 0.889 0.368 0.848 0.697 CB 1.421 34 residues pruned to eliminate duplicates Z: 15 21.437 2.017 0.817 0.890 1.000 0.714 CB 1.125 15 residues pruned to eliminate duplicates Z: 39 29.846 2.207 0.724 0.458 0.895 0.711 CB 1.485 39 residues pruned to eliminate duplicates Z: 48 30.530 2.190 0.662 0.383 0.936 0.638 CB 1.481 48 residues pruned to eliminate duplicates Z: 6 10.350 2.142 0.704 0.842 0.800 0.400 CB 1.181 6 residues pruned to eliminate duplicates Z: 11 21.206 2.294 0.780 0.615 1.000 0.800 CB 1.473 11 residues pruned to eliminate duplicates Z: 11 5.968 1.849 0.045 0.521 0.900 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 15 35.024 2.184 0.883 0.887 1.000 0.714 CA 1.641 15 residues pruned to eliminate duplicates Z: 11 15.287 1.834 0.992 0.562 0.900 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 35 23.072 2.219 0.695 0.362 0.824 0.647 CB 1.482 35 residues pruned to eliminate duplicates Z: 53 34.315 2.124 0.770 0.414 0.923 0.654 CB 1.501 52 residues pruned to eliminate duplicates Z: 35 25.074 2.144 0.719 0.436 0.882 0.559 CB 1.413 35 residues pruned to eliminate duplicates Z: 19 48.810 2.322 1.107 0.946 0.944 0.611 CA 1.722 19 residues pruned to eliminate duplicates Z: 23 19.566 2.030 0.737 0.386 0.864 0.682 CB 1.547 26 residues pruned to eliminate duplicates Z: 16 26.551 2.169 0.408 0.933 1.000 0.867 CB 1.567 16 residues pruned to eliminate duplicates Z: 20 26.618 2.204 0.376 0.937 0.947 0.947 CA 1.480 20 residues pruned to eliminate duplicates Z: 29 18.771 2.034 0.774 0.363 0.893 0.429 CB 1.276 29 residues pruned to eliminate duplicates Z: 30 35.811 2.154 1.004 0.623 1.000 0.586 CB 1.372 30 residues pruned to eliminate duplicates Z: 8 7.086 1.966 0.256 0.337 1.000 0.714 CB 1.296 8 residues pruned to eliminate duplicates Z: 17 12.625 2.096 0.711 0.373 0.812 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 46 32.818 2.230 0.671 0.400 0.956 0.667 CB 1.527 46 residues pruned to eliminate duplicates Z: 21 29.437 2.185 0.355 0.917 1.000 1.000 CA 1.569 21 residues pruned to eliminate duplicates Z: 15 13.099 2.064 0.599 0.456 0.857 0.643 CB 1.294 15 residues pruned to eliminate duplicates Z: 17 15.386 2.048 0.865 0.451 0.750 0.625 CB 1.412 17 residues pruned to eliminate duplicates Z: 18 37.664 2.302 0.687 0.937 1.000 0.765 CB 1.637 18 residues pruned to eliminate duplicates Z: 12 15.931 2.154 0.488 0.917 1.000 0.545 CB 1.057 12 residues pruned to eliminate duplicates Z: 7 8.244 1.909 0.341 0.665 0.833 0.667 CA 1.353 7 residues pruned to eliminate duplicates Z: 15 37.165 2.252 1.074 0.914 1.000 0.643 CB 1.504 17 residues pruned to eliminate duplicates Z: 11 10.433 2.027 0.684 0.338 0.800 0.500 CA 1.441 11 residues pruned to eliminate duplicates Z: 15 20.669 2.282 0.884 0.373 0.929 0.786 CB 1.585 15 residues pruned to eliminate duplicates Z: 39 30.156 2.136 0.837 0.430 0.921 0.658 CB 1.456 39 residues pruned to eliminate duplicates Z: 16 12.621 1.950 0.767 0.422 0.733 0.533 CB 1.398 16 residues pruned to eliminate duplicates Z: 16 17.760 2.190 0.525 0.486 0.933 0.533 CB 1.492 16 residues pruned to eliminate duplicates Z: 17 32.438 2.123 0.795 0.937 1.000 0.875 CB 1.480 15 residues pruned to eliminate duplicates Z: 13 12.344 1.923 0.670 0.407 0.833 0.583 CA 1.468 13 residues pruned to eliminate duplicates Z: 35 30.084 2.154 0.729 0.603 0.882 0.500 CB 1.423 35 residues pruned to eliminate duplicates Z: 10 5.350 1.737 0.075 0.464 0.667 0.556 C 1.486 10 residues pruned to eliminate duplicates Z: 30 24.098 2.220 0.696 0.372 0.897 0.621 CB 1.520 30 residues pruned to eliminate duplicates Z: 10 6.493 1.900 0.285 0.374 0.778 0.444 CB 1.304 10 residues pruned to eliminate duplicates Z: 8 5.777 1.730 0.864 0.402 0.714 0.429 CB 1.051 8 residues pruned to eliminate duplicates Z: 9 7.221 1.696 0.518 0.542 0.875 0.625 CB 1.087 Z: 24 18.921 2.179 0.629 0.367 0.826 0.609 CB 1.552 24 residues pruned to eliminate duplicates Z: 8 3.625 1.810 0.060 0.202 0.714 0.429 C 1.423 Z: 28 21.673 2.238 0.461 0.458 0.889 0.667 CB 1.498 28 residues pruned to eliminate duplicates Z: 9 8.652 1.751 0.268 0.692 0.875 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 38 30.236 2.173 0.814 0.387 0.919 0.703 CB 1.547 38 residues pruned to eliminate duplicates Z: 15 16.071 2.135 0.639 0.528 0.857 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 11 17.099 2.102 1.160 0.467 0.900 0.500 CB 1.368 11 residues pruned to eliminate duplicates Z: 28 21.165 2.088 0.398 0.451 0.963 0.593 CB 1.524 28 residues pruned to eliminate duplicates Z: 18 45.082 2.296 0.944 0.951 1.000 0.471 CA 1.689 18 residues pruned to eliminate duplicates Z: 17 31.319 2.023 1.045 0.938 0.938 0.500 CB 1.404 17 residues pruned to eliminate duplicates Z: 7 7.576 1.815 0.291 0.414 1.000 0.833 CB 1.443 7 residues pruned to eliminate duplicates Z: 40 26.716 2.142 0.608 0.425 0.897 0.641 CB 1.495 40 residues pruned to eliminate duplicates Z: 7 6.654 1.741 1.173 0.522 0.667 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 13 13.736 2.006 0.518 0.854 1.000 0.667 CB 0.962 13 residues pruned to eliminate duplicates Z: 25 15.374 2.057 0.584 0.563 0.833 0.375 CB 1.088 25 residues pruned to eliminate duplicates Z: 8 5.204 1.612 0.398 0.388 0.857 0.714 CB 1.146 8 residues pruned to eliminate duplicates Z: 27 22.905 2.208 0.688 0.396 0.923 0.769 CB 1.457 27 residues pruned to eliminate duplicates Z: 36 21.024 2.098 0.620 0.352 0.829 0.600 CB 1.481 36 residues pruned to eliminate duplicates Z: 19 12.776 2.060 0.446 0.374 0.833 0.556 CB 1.387 19 residues pruned to eliminate duplicates Z: 12 19.213 2.168 0.688 0.917 1.000 0.818 CB 1.117 12 residues pruned to eliminate duplicates Z: 12 14.204 2.099 0.596 0.398 0.909 0.636 CB 1.566 12 residues pruned to eliminate duplicates Z: 7 5.375 1.772 0.896 0.252 0.667 0.500 CA 1.302 7 residues pruned to eliminate duplicates Z: 12 16.694 2.219 0.751 0.455 0.909 0.727 CB 1.492 12 residues pruned to eliminate duplicates Z: 7 5.826 1.789 0.398 0.553 0.667 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 22 17.257 2.174 0.589 0.468 0.762 0.619 CB 1.478 22 residues pruned to eliminate duplicates 6 1.645 1.630 0.012 0.632 0.800 0.600 CB 0.493 ? Z: 7 5.472 1.486 1.045 0.578 0.667 0.667 CB 1.023 Z: 22 19.596 2.316 0.635 0.293 0.857 0.619 CB 1.661 22 residues pruned to eliminate duplicates Z: 14 16.085 2.225 0.456 0.380 1.000 0.615 CB 1.565 14 residues pruned to eliminate duplicates Z: 24 16.525 1.949 0.658 0.392 0.826 0.609 CB 1.447 24 residues pruned to eliminate duplicates Z: 7 6.298 1.993 -0.163 0.891 1.000 1.000 CB 1.108 7 residues pruned to eliminate duplicates Z: 12 29.386 2.239 0.605 0.937 1.000 1.000 CA 1.716 12 residues pruned to eliminate duplicates Z: 11 10.098 2.062 0.697 0.429 0.800 0.600 CB 1.228 11 residues pruned to eliminate duplicates Z: 8 8.430 2.001 0.239 0.386 1.000 0.714 CA 1.450 8 residues pruned to eliminate duplicates Z: 35 26.985 2.140 0.816 0.404 0.882 0.647 CB 1.493 35 residues pruned to eliminate duplicates Z: 6 7.603 2.192 0.452 0.633 0.800 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 14 15.321 2.057 0.690 0.528 0.846 0.769 CB 1.406 14 residues pruned to eliminate duplicates Z: 54 34.062 2.205 0.665 0.419 0.925 0.585 CB 1.500 54 residues pruned to eliminate duplicates Z: 17 22.851 2.027 0.372 0.909 1.000 1.000 CA 1.458 17 residues pruned to eliminate duplicates Z: 36 19.968 2.171 0.578 0.322 0.857 0.600 CB 1.399 36 residues pruned to eliminate duplicates Z: 8 8.192 1.742 0.910 0.545 0.857 0.429 CA 1.039 8 residues pruned to eliminate duplicates Z: 6 10.353 2.024 0.678 0.720 0.800 0.800 CA 1.396 6 residues pruned to eliminate duplicates Z: 37 27.716 2.057 0.764 0.403 0.972 0.639 CB 1.451 37 residues pruned to eliminate duplicates Z: 34 22.720 2.132 0.520 0.385 0.909 0.636 CB 1.517 34 residues pruned to eliminate duplicates Z: 23 17.721 2.166 0.382 0.463 0.955 0.591 CB 1.372 23 residues pruned to eliminate duplicates Z: 8 6.091 1.597 0.289 0.586 0.857 0.571 CA 1.201 5 residues pruned to eliminate duplicates Z: 30 22.074 2.142 0.673 0.339 0.966 0.690 CB 1.411 30 residues pruned to eliminate duplicates Z: 22 14.442 2.048 0.471 0.383 0.810 0.619 CB 1.464 22 residues pruned to eliminate duplicates Z: 7 2.956 1.830 0.280 0.237 0.500 0.333 CA 1.397 Z: 24 18.371 2.033 0.520 0.420 0.957 0.652 CB 1.408 24 residues pruned to eliminate duplicates Z: 43 44.461 2.231 0.844 0.719 0.952 0.643 CB 1.436 41 residues pruned to eliminate duplicates Z: 14 11.312 2.096 0.544 0.348 0.846 0.538 CB 1.351 14 residues pruned to eliminate duplicates Z: 49 28.253 2.148 0.637 0.414 0.917 0.646 CB 1.384 49 residues pruned to eliminate duplicates Z: 16 23.944 2.042 0.495 0.903 1.000 0.800 CB 1.445 16 residues pruned to eliminate duplicates Z: 6 5.717 1.875 0.382 0.370 0.800 0.800 CB 1.418 6 residues pruned to eliminate duplicates Z: 34 28.566 2.224 0.852 0.389 0.879 0.727 CB 1.546 34 residues pruned to eliminate duplicates Z: 18 24.582 2.034 1.006 0.741 0.941 0.588 CB 1.251 18 residues pruned to eliminate duplicates Z: 30 21.106 2.186 0.630 0.415 0.897 0.690 CB 1.341 30 residues pruned to eliminate duplicates Z: 17 19.091 2.130 0.688 0.492 0.875 0.625 CB 1.529 17 residues pruned to eliminate duplicates Z: 11 17.958 2.141 0.709 0.929 1.000 0.700 CB 1.086 11 residues pruned to eliminate duplicates Z: 24 20.904 2.158 0.593 0.388 0.913 0.652 CB 1.563 24 residues pruned to eliminate duplicates Z: 11 16.570 2.304 0.769 0.440 1.000 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 3.012 1.415 -0.073 0.529 1.000 0.667 CB 0.911 Z: 40 29.262 2.188 0.698 0.443 0.846 0.641 CB 1.581 40 residues pruned to eliminate duplicates Z: 37 45.568 2.224 0.929 0.718 0.944 0.250 CB 1.538 37 residues pruned to eliminate duplicates Z: 34 20.188 2.079 0.711 0.365 0.848 0.576 CB 1.346 34 residues pruned to eliminate duplicates Z: 30 21.307 2.133 0.483 0.391 0.897 0.586 CB 1.566 30 residues pruned to eliminate duplicates Z: 13 10.560 2.055 0.469 0.408 0.750 0.500 CB 1.484 13 residues pruned to eliminate duplicates Z: 12 13.425 2.128 0.427 0.891 1.000 0.909 CB 0.958 12 residues pruned to eliminate duplicates Z: 51 24.248 2.129 0.628 0.359 0.800 0.600 CB 1.440 51 residues pruned to eliminate duplicates Z: 60 26.109 2.143 0.526 0.399 0.847 0.576 CB 1.365 60 residues pruned to eliminate duplicates Z: 6 5.961 1.625 0.363 0.488 1.000 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 20 39.679 2.216 1.045 0.940 0.895 0.421 CB 1.559 20 residues pruned to eliminate duplicates Z: 20 14.570 2.028 0.772 0.372 0.842 0.632 CB 1.266 20 residues pruned to eliminate duplicates Z: 9 5.682 1.951 0.190 0.760 0.750 0.250 CB 0.916 9 residues pruned to eliminate duplicates Z: 32 26.201 2.175 0.646 0.400 0.968 0.581 CB 1.509 32 residues pruned to eliminate duplicates Z: 6 6.417 1.565 1.321 0.466 0.800 0.600 CA 1.022 6 residues pruned to eliminate duplicates Z: 10 8.793 1.977 0.589 0.350 0.889 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 33 21.570 2.111 0.639 0.406 0.875 0.625 CB 1.390 33 residues pruned to eliminate duplicates Z: 13 8.260 1.758 0.878 0.218 0.833 0.417 CB 1.206 21 residues pruned to eliminate duplicates Z: 14 19.828 1.967 0.716 0.901 1.000 0.692 CB 1.163 14 residues pruned to eliminate duplicates Z: 34 28.505 2.219 0.876 0.430 0.848 0.667 CB 1.511 34 residues pruned to eliminate duplicates Z: 6 11.220 1.918 0.651 0.748 1.000 1.000 CB 1.270 Z: 19 40.597 2.271 1.117 0.927 0.889 0.444 CB 1.569 20 residues pruned to eliminate duplicates Z: 42 24.443 2.131 0.576 0.420 0.902 0.585 CB 1.369 42 residues pruned to eliminate duplicates Z: 13 9.306 1.913 0.433 0.325 0.750 0.583 CB 1.584 20 residues pruned to eliminate duplicates Z: 8 12.005 2.164 0.500 0.352 1.000 0.571 CA 1.641 8 residues pruned to eliminate duplicates Z: 39 26.325 2.104 0.701 0.354 0.974 0.579 CB 1.436 39 residues pruned to eliminate duplicates Z: 29 19.642 2.129 0.576 0.347 0.821 0.607 CB 1.590 29 residues pruned to eliminate duplicates Z: 14 14.601 1.926 0.462 0.499 0.923 0.615 CB 1.559 14 residues pruned to eliminate duplicates Z: 7 6.498 1.593 0.425 0.679 0.833 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 28 31.429 2.182 0.976 0.642 0.926 0.593 CB 1.327 28 residues pruned to eliminate duplicates Z: 9 12.604 1.961 0.746 0.493 0.875 0.750 CB 1.498 9 residues pruned to eliminate duplicates Z: 7 12.829 1.883 0.789 0.720 1.000 0.833 CB 1.274 7 residues pruned to eliminate duplicates Z: 9 12.022 2.066 0.885 0.608 0.750 0.500 CB 1.313 9 residues pruned to eliminate duplicates Z: 11 20.825 2.171 0.996 0.918 1.000 0.500 CB 1.071 11 residues pruned to eliminate duplicates Z: 6 2.389 1.347 -0.104 0.656 0.800 0.800 C 0.958 Z: 40 25.074 2.147 0.582 0.458 0.897 0.590 CB 1.374 40 residues pruned to eliminate duplicates Z: 38 26.069 2.071 0.738 0.405 0.919 0.595 CB 1.431 38 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 43.669 2.254 1.174 0.936 1.000 0.857 CB 1.659 17 residues pruned to eliminate duplicates Z: 16 37.590 2.148 1.015 0.914 1.000 0.533 CB 1.587 15 residues pruned to eliminate duplicates Z: 16 33.061 2.160 0.968 0.912 0.933 0.667 CB 1.524 16 residues pruned to eliminate duplicates Z: 16 30.391 2.149 1.034 0.817 0.867 0.733 CB 1.573 16 residues pruned to eliminate duplicates Z: 16 30.488 2.186 1.050 0.817 0.867 0.800 CB 1.539 16 residues pruned to eliminate duplicates Z: 14 42.920 2.331 1.093 0.936 1.000 0.769 CB 1.700 16 residues pruned to eliminate duplicates Z: 15 41.570 2.249 1.081 0.941 1.000 0.857 CB 1.647 15 residues pruned to eliminate duplicates Z: 15 36.789 2.244 1.155 0.878 0.929 0.786 CB 1.589 15 residues pruned to eliminate duplicates Z: 14 48.477 2.351 1.387 0.940 1.000 0.692 CB 1.664 14 residues pruned to eliminate duplicates Z: 17 31.660 2.095 1.020 0.901 0.938 0.688 CB 1.424 17 residues pruned to eliminate duplicates Z: 15 37.905 2.258 1.047 0.936 1.000 0.500 CB 1.526 15 residues pruned to eliminate duplicates Z: 15 34.928 2.248 1.148 0.871 0.929 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 17 31.150 2.110 1.110 0.791 0.938 0.562 CB 1.445 17 residues pruned to eliminate duplicates Z: 16 40.479 2.126 1.097 0.934 1.000 0.867 CB 1.634 16 residues pruned to eliminate duplicates Z: 22 14.150 2.049 0.495 0.361 0.857 0.524 CB 1.366 22 residues pruned to eliminate duplicates Z: 42 23.373 2.153 0.782 0.340 0.805 0.537 CB 1.407 43 residues pruned to eliminate duplicates Z: 6 7.416 1.719 1.212 0.275 1.000 0.400 CA 1.126 6 residues pruned to eliminate duplicates Z: 13 16.599 2.143 0.773 0.389 1.000 0.667 CB 1.419 13 residues pruned to eliminate duplicates Z: 17 10.087 2.020 0.593 0.264 0.750 0.312 CB 1.367 17 residues pruned to eliminate duplicates Z: 12 13.746 2.099 0.759 0.391 0.727 0.364 CB 1.732 12 residues pruned to eliminate duplicates Z: 12 13.820 2.140 0.792 0.378 0.727 0.545 CB 1.702 12 residues pruned to eliminate duplicates Z: 13 14.305 2.000 0.959 0.349 0.833 0.583 CB 1.490 13 residues pruned to eliminate duplicates Z: 26 12.723 2.039 0.611 0.263 0.760 0.520 CB 1.337 26 residues pruned to eliminate duplicates Z: 60 26.290 2.128 0.554 0.352 0.831 0.542 CB 1.463 60 residues pruned to eliminate duplicates Z: 40 23.251 2.094 0.737 0.391 0.821 0.641 CB 1.400 40 residues pruned to eliminate duplicates Z: 48 28.169 2.213 0.615 0.387 0.872 0.553 CB 1.486 48 residues pruned to eliminate duplicates Z: 49 28.582 2.188 0.745 0.384 0.896 0.646 CB 1.364 49 residues pruned to eliminate duplicates Z: 29 18.188 2.187 0.550 0.344 0.857 0.571 CB 1.401 29 residues pruned to eliminate duplicates Z: 29 23.853 2.253 0.670 0.340 0.929 0.607 CB 1.536 29 residues pruned to eliminate duplicates Z: 30 25.168 2.231 0.716 0.322 0.931 0.621 CB 1.596 30 residues pruned to eliminate duplicates Z: 57 32.296 2.204 0.598 0.397 0.893 0.571 CB 1.530 57 residues pruned to eliminate duplicates Z: 48 28.081 2.189 0.700 0.368 0.872 0.596 CB 1.453 48 residues pruned to eliminate duplicates Z: 29 22.311 2.236 0.615 0.361 0.893 0.679 CB 1.519 29 residues pruned to eliminate duplicates Z: 49 27.507 2.202 0.573 0.384 0.875 0.583 CB 1.482 49 residues pruned to eliminate duplicates Z: 31 19.879 2.174 0.576 0.362 0.833 0.567 CB 1.475 31 residues pruned to eliminate duplicates Z: 30 26.051 2.234 0.678 0.361 0.966 0.586 CB 1.552 30 residues pruned to eliminate duplicates Z: 30 24.715 2.202 0.714 0.397 0.931 0.621 CB 1.456 30 residues pruned to eliminate duplicates Z: 22 19.061 2.194 0.676 0.433 0.857 0.667 CB 1.415 22 residues pruned to eliminate duplicates Z: 30 23.499 2.235 0.706 0.394 0.828 0.690 CB 1.547 30 residues pruned to eliminate duplicates Z: 50 28.668 2.201 0.714 0.403 0.837 0.551 CB 1.437 50 residues pruned to eliminate duplicates Z: 30 21.649 2.179 0.614 0.321 0.931 0.621 CB 1.496 30 residues pruned to eliminate duplicates Z: 31 25.638 2.206 0.688 0.356 0.933 0.600 CB 1.573 31 residues pruned to eliminate duplicates Z: 28 25.861 2.258 0.756 0.361 0.963 0.741 CB 1.514 28 residues pruned to eliminate duplicates Z: 53 28.846 2.109 0.746 0.349 0.942 0.577 CB 1.359 53 residues pruned to eliminate duplicates Z: 59 30.932 2.175 0.562 0.383 0.931 0.603 CB 1.454 59 residues pruned to eliminate duplicates Z: 52 27.868 2.116 0.674 0.362 0.902 0.529 CB 1.417 52 residues pruned to eliminate duplicates Z: 29 25.484 2.243 0.711 0.325 1.000 0.643 CB 1.521 29 residues pruned to eliminate duplicates Z: 65 32.292 2.226 0.534 0.392 0.906 0.609 CB 1.463 65 residues pruned to eliminate duplicates Z: 52 28.724 2.121 0.608 0.414 0.922 0.627 CB 1.399 52 residues pruned to eliminate duplicates Z: 41 28.093 2.161 0.677 0.412 0.925 0.650 CB 1.453 41 residues pruned to eliminate duplicates Z: 43 28.384 2.193 0.628 0.384 0.952 0.571 CB 1.458 43 residues pruned to eliminate duplicates Z: 40 24.225 2.116 0.682 0.348 0.923 0.564 CB 1.393 40 residues pruned to eliminate duplicates Z: 49 25.399 2.178 0.555 0.354 0.854 0.625 CB 1.485 49 residues pruned to eliminate duplicates Z: 21 17.105 2.157 0.546 0.414 0.900 0.450 CB 1.394 21 residues pruned to eliminate duplicates Z: 24 18.214 2.077 0.840 0.315 0.870 0.478 CB 1.402 24 residues pruned to eliminate duplicates Z: 14 11.477 2.095 0.544 0.384 0.923 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 20 13.743 2.079 0.805 0.363 0.789 0.579 CB 1.233 20 residues pruned to eliminate duplicates Z: 20 17.323 2.060 0.876 0.387 0.895 0.632 CB 1.295 20 residues pruned to eliminate duplicates Z: 20 15.157 2.102 0.917 0.289 0.789 0.632 CB 1.384 20 residues pruned to eliminate duplicates Z: 9 11.227 2.159 1.018 0.269 0.750 0.375 CA 1.579 9 residues pruned to eliminate duplicates Z: 61 45.643 2.206 0.782 0.589 0.900 0.583 CB 1.529 48 residues pruned to eliminate duplicates Z: 21 33.935 2.248 0.665 0.847 0.950 0.650 CB 1.585 21 residues pruned to eliminate duplicates Z: 48 43.775 2.179 0.840 0.620 0.894 0.681 CB 1.592 48 residues pruned to eliminate duplicates Z: 23 28.910 2.185 0.881 0.734 0.818 0.636 CB 1.485 23 residues pruned to eliminate duplicates Z: 20 38.838 2.322 0.938 0.843 0.895 0.526 CB 1.647 20 residues pruned to eliminate duplicates Z: 48 46.610 2.194 0.805 0.660 0.915 0.617 CB 1.617 48 residues pruned to eliminate duplicates Z: 22 31.597 2.290 0.762 0.741 0.905 0.571 CB 1.522 22 residues pruned to eliminate duplicates Z: 48 38.743 2.169 0.848 0.609 0.872 0.574 CB 1.458 48 residues pruned to eliminate duplicates Z: 20 37.187 2.298 0.877 0.814 0.947 0.474 CB 1.589 20 residues pruned to eliminate duplicates Z: 20 41.355 2.330 0.896 0.831 1.000 0.474 CB 1.613 20 residues pruned to eliminate duplicates Z: 30 31.841 2.235 0.964 0.599 0.828 0.379 CB 1.481 30 residues pruned to eliminate duplicates Z: 21 29.279 2.308 0.758 0.767 0.850 0.350 CB 1.498 21 residues pruned to eliminate duplicates Z: 20 39.332 2.284 1.059 0.842 0.895 0.526 CB 1.598 33 residues pruned to eliminate duplicates Z: 19 42.350 2.304 0.973 0.925 0.944 0.389 CB 1.632 19 residues pruned to eliminate duplicates Z: 31 28.732 2.110 0.959 0.584 0.833 0.400 CB 1.405 31 residues pruned to eliminate duplicates Z: 19 41.374 2.325 0.901 0.888 0.944 0.222 CB 1.683 19 residues pruned to eliminate duplicates Z: 35 33.448 2.112 1.117 0.584 0.765 0.294 CB 1.548 22 residues pruned to eliminate duplicates Z: 19 35.490 2.050 1.035 0.826 0.944 0.111 CB 1.601 19 residues pruned to eliminate duplicates Z: 48 51.314 2.257 0.873 0.687 0.979 0.574 CB 1.525 48 residues pruned to eliminate duplicates Z: 49 43.598 2.208 0.861 0.666 0.875 0.521 CB 1.501 49 residues pruned to eliminate duplicates Z: 49 43.704 2.157 0.950 0.661 0.917 0.542 CB 1.410 49 residues pruned to eliminate duplicates Z: 22 29.658 2.302 0.760 0.722 0.857 0.762 CB 1.526 22 residues pruned to eliminate duplicates Z: 25 24.967 2.191 0.784 0.613 0.875 0.625 CB 1.339 25 residues pruned to eliminate duplicates Z: 49 47.181 2.230 0.989 0.661 0.917 0.458 CB 1.443 49 residues pruned to eliminate duplicates Z: 25 32.110 2.254 0.924 0.624 0.917 0.458 CB 1.468 34 residues pruned to eliminate duplicates Z: 30 30.198 2.233 0.713 0.644 0.897 0.621 CB 1.429 30 residues pruned to eliminate duplicates Z: 21 36.248 2.288 0.945 0.723 1.000 0.750 CB 1.489 21 residues pruned to eliminate duplicates Z: 34 32.526 2.176 0.831 0.597 0.909 0.485 CB 1.425 34 residues pruned to eliminate duplicates Z: 48 50.303 2.234 0.980 0.681 0.957 0.362 CB 1.467 48 residues pruned to eliminate duplicates Z: 29 33.363 2.280 0.896 0.671 0.857 0.571 CB 1.453 29 residues pruned to eliminate duplicates Z: 33 30.165 2.156 0.784 0.596 0.938 0.594 CB 1.348 33 residues pruned to eliminate duplicates Z: 32 33.187 2.203 0.897 0.618 0.935 0.452 CB 1.364 32 residues pruned to eliminate duplicates Z: 35 32.169 2.179 0.803 0.603 0.912 0.500 CB 1.397 35 residues pruned to eliminate duplicates Z: 29 41.710 2.278 0.892 0.671 1.000 0.571 CB 1.562 29 residues pruned to eliminate duplicates Z: 54 43.173 2.170 0.928 0.586 0.887 0.453 CB 1.471 54 residues pruned to eliminate duplicates Z: 23 34.231 2.227 0.934 0.679 0.955 0.545 CB 1.505 23 residues pruned to eliminate duplicates Z: 22 35.413 2.291 1.034 0.708 0.905 0.524 CB 1.517 22 residues pruned to eliminate duplicates Z: 29 31.113 2.205 0.921 0.590 0.929 0.429 CB 1.371 29 residues pruned to eliminate duplicates Z: 22 34.471 2.185 1.088 0.689 0.952 0.381 CB 1.456 22 residues pruned to eliminate duplicates Z: 19 21.772 2.061 0.987 0.514 0.944 0.667 CB 1.308 19 residues pruned to eliminate duplicates Z: 32 39.800 2.149 0.965 0.632 0.968 0.677 CB 1.545 32 residues pruned to eliminate duplicates Z: 34 35.333 2.170 0.839 0.572 0.970 0.576 CB 1.483 34 residues pruned to eliminate duplicates Z: 30 34.445 2.190 0.969 0.602 0.931 0.517 CB 1.446 30 residues pruned to eliminate duplicates Z: 30 34.148 2.185 0.935 0.651 0.966 0.517 CB 1.349 30 residues pruned to eliminate duplicates Z: 22 20.727 2.100 0.976 0.422 0.857 0.524 CB 1.380 22 residues pruned to eliminate duplicates Z: 38 18.522 2.122 0.620 0.357 0.757 0.432 CB 1.366 38 residues pruned to eliminate duplicates Z: 35 25.403 2.307 0.592 0.348 0.912 0.588 CB 1.535 35 residues pruned to eliminate duplicates Z: 7 10.593 1.908 0.746 0.405 1.000 0.500 CA 1.435 Z: 6 2.740 1.586 0.566 0.118 0.600 0.400 N 1.330 6 residues pruned to eliminate duplicates Z: 24 18.121 2.225 0.589 0.261 0.913 0.478 CB 1.538 31 residues pruned to eliminate duplicates Z: 37 28.304 2.245 0.815 0.347 0.889 0.639 CB 1.537 37 residues pruned to eliminate duplicates Z: 26 14.188 2.201 0.532 0.281 0.760 0.480 CB 1.417 26 residues pruned to eliminate duplicates Z: 16 17.434 2.380 0.642 0.327 0.867 0.600 CB 1.608 16 residues pruned to eliminate duplicates Z: 7 4.532 1.698 0.357 0.221 0.833 0.500 CA 1.336 7 residues pruned to eliminate duplicates Z: 22 16.707 2.170 0.759 0.293 0.810 0.476 CB 1.487 22 residues pruned to eliminate duplicates Z: 12 17.133 2.250 0.754 0.411 0.909 0.727 CB 1.580 12 residues pruned to eliminate duplicates Z: 6 6.129 1.775 0.881 0.381 1.000 0.600 CA 0.932 6 residues pruned to eliminate duplicates Z: 25 18.714 2.222 0.732 0.318 0.833 0.708 CB 1.455 25 residues pruned to eliminate duplicates Z: 25 19.649 2.197 0.748 0.285 0.833 0.667 CB 1.598 25 residues pruned to eliminate duplicates Z: 29 33.666 2.173 0.962 0.648 0.964 0.643 CB 1.348 28 residues pruned to eliminate duplicates Z: 12 18.417 2.162 0.781 0.904 1.000 0.091 CB 1.027 12 residues pruned to eliminate duplicates Z: 28 28.444 2.136 0.946 0.640 0.889 0.593 CB 1.299 28 residues pruned to eliminate duplicates Z: 49 35.932 2.174 0.870 0.492 0.875 0.646 CB 1.470 49 residues pruned to eliminate duplicates Z: 60 33.975 2.066 0.787 0.424 0.881 0.542 CB 1.471 61 residues pruned to eliminate duplicates Z: 12 18.842 2.161 0.766 0.918 1.000 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 12 18.909 2.180 0.867 0.899 0.909 0.364 CB 1.101 12 residues pruned to eliminate duplicates Z: 28 31.844 2.157 1.012 0.628 0.889 0.519 CB 1.409 28 residues pruned to eliminate duplicates Z: 12 17.033 2.173 0.659 0.873 0.909 0.909 CB 1.142 12 residues pruned to eliminate duplicates Z: 28 31.932 2.201 0.990 0.618 0.926 0.481 CB 1.355 28 residues pruned to eliminate duplicates Z: 29 32.314 2.073 0.989 0.608 0.964 0.464 CB 1.387 29 residues pruned to eliminate duplicates Z: 28 31.371 2.197 0.955 0.644 0.889 0.481 CB 1.383 28 residues pruned to eliminate duplicates Z: 20 19.081 2.099 0.916 0.471 0.842 0.632 CB 1.330 20 residues pruned to eliminate duplicates Z: 38 31.282 2.175 0.849 0.417 0.919 0.622 CB 1.517 38 residues pruned to eliminate duplicates Z: 70 39.312 2.171 0.774 0.483 0.884 0.594 CB 1.414 70 residues pruned to eliminate duplicates Z: 10 23.943 2.143 1.224 0.555 1.000 0.889 CB 1.587 10 residues pruned to eliminate duplicates Z: 28 32.835 2.191 0.957 0.656 0.926 0.630 CB 1.377 28 residues pruned to eliminate duplicates Z: 19 24.741 2.071 1.105 0.507 0.944 0.611 CB 1.407 19 residues pruned to eliminate duplicates Z: 26 28.174 2.141 0.875 0.598 0.920 0.640 CB 1.389 26 residues pruned to eliminate duplicates Z: 26 25.643 2.135 1.005 0.575 0.880 0.760 CB 1.267 26 residues pruned to eliminate duplicates Z: 53 33.933 2.157 0.876 0.425 0.904 0.654 CB 1.391 29 residues pruned to eliminate duplicates Z: 11 6.449 1.780 0.465 0.423 0.700 0.500 CA 1.210 11 residues pruned to eliminate duplicates Z: 7 4.948 1.685 1.244 0.390 0.667 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 39 28.435 2.173 0.716 0.394 0.921 0.684 CB 1.502 39 residues pruned to eliminate duplicates Z: 40 27.209 2.142 0.759 0.397 0.872 0.615 CB 1.479 40 residues pruned to eliminate duplicates Z: 37 27.525 2.136 0.709 0.399 0.889 0.611 CB 1.573 37 residues pruned to eliminate duplicates Z: 38 23.505 2.170 0.516 0.354 0.865 0.649 CB 1.591 38 residues pruned to eliminate duplicates Z: 34 28.183 2.170 0.728 0.414 0.909 0.606 CB 1.575 34 residues pruned to eliminate duplicates Z: 56 32.191 2.170 0.617 0.424 0.873 0.600 CB 1.534 56 residues pruned to eliminate duplicates Z: 49 30.438 2.190 0.712 0.392 0.896 0.604 CB 1.466 49 residues pruned to eliminate duplicates Z: 49 34.862 2.179 0.710 0.439 0.938 0.604 CB 1.534 49 residues pruned to eliminate duplicates Z: 36 23.479 2.056 0.687 0.387 0.886 0.600 CB 1.456 36 residues pruned to eliminate duplicates Z: 50 28.845 2.175 0.577 0.388 0.898 0.592 CB 1.508 50 residues pruned to eliminate duplicates Z: 33 29.052 2.222 0.830 0.386 0.906 0.688 CB 1.573 33 residues pruned to eliminate duplicates Z: 57 33.348 2.220 0.606 0.404 0.911 0.589 CB 1.518 12 residues pruned to eliminate duplicates Z: 8 6.018 1.941 0.497 0.334 0.714 0.429 CA 1.314 8 residues pruned to eliminate duplicates Z: 48 31.330 2.203 0.614 0.411 0.957 0.660 CB 1.473 48 residues pruned to eliminate duplicates Z: 34 23.852 2.149 0.594 0.383 0.970 0.636 CB 1.416 34 residues pruned to eliminate duplicates Z: 67 38.475 2.220 0.681 0.409 0.939 0.576 CB 1.486 64 residues pruned to eliminate duplicates Z: 6 3.715 1.629 0.597 0.272 0.800 0.400 CB 1.034 6 residues pruned to eliminate duplicates Z: 51 30.048 2.159 0.601 0.390 0.960 0.660 CB 1.439 52 residues pruned to eliminate duplicates Z: 8 6.696 1.756 0.503 0.503 0.714 0.429 CA 1.338 8 residues pruned to eliminate duplicates Z: 49 33.958 2.213 0.632 0.413 0.958 0.646 CB 1.550 49 residues pruned to eliminate duplicates Z: 33 28.254 2.169 0.760 0.395 0.938 0.625 CB 1.559 33 residues pruned to eliminate duplicates Z: 48 30.353 2.171 0.648 0.404 0.936 0.702 CB 1.463 48 residues pruned to eliminate duplicates Z: 31 21.238 2.150 0.555 0.373 0.900 0.567 CB 1.477 31 residues pruned to eliminate duplicates Z: 53 29.160 2.071 0.634 0.423 0.942 0.615 CB 1.374 53 residues pruned to eliminate duplicates Z: 58 34.542 2.258 0.684 0.374 0.895 0.632 CB 1.539 58 residues pruned to eliminate duplicates Z: 25 26.250 2.196 0.638 0.488 0.958 0.708 CB 1.573 25 residues pruned to eliminate duplicates Z: 32 27.661 2.221 0.652 0.398 0.968 0.677 CB 1.557 32 residues pruned to eliminate duplicates Z: 64 41.875 2.267 0.685 0.423 0.952 0.603 CB 1.570 66 residues pruned to eliminate duplicates Z: 6 10.483 1.810 0.871 0.376 1.000 0.800 CB 1.580 6 residues pruned to eliminate duplicates Z: 29 27.087 2.172 0.720 0.449 0.929 0.607 CB 1.555 29 residues pruned to eliminate duplicates Z: 65 41.452 2.257 0.722 0.424 0.938 0.625 CB 1.539 65 residues pruned to eliminate duplicates Z: 20 17.071 2.133 0.658 0.399 0.895 0.684 CB 1.376 20 residues pruned to eliminate duplicates Z: 51 33.165 2.183 0.747 0.412 0.900 0.640 CB 1.497 48 residues pruned to eliminate duplicates Z: 6 4.955 1.368 1.137 0.385 0.800 0.200 O 1.071 6 residues pruned to eliminate duplicates Z: 62 30.193 2.204 0.609 0.397 0.852 0.541 CB 1.426 62 residues pruned to eliminate duplicates Z: 80 40.901 2.252 0.655 0.390 0.899 0.608 CB 1.544 80 residues pruned to eliminate duplicates Z: 48 32.092 2.221 0.680 0.390 0.894 0.553 CB 1.578 48 residues pruned to eliminate duplicates Z: 48 30.541 2.206 0.602 0.392 0.915 0.447 CB 1.546 48 residues pruned to eliminate duplicates Z: 30 18.459 2.172 0.288 0.389 0.931 0.448 CB 1.479 30 residues pruned to eliminate duplicates Z: 13 12.724 2.062 0.343 0.437 0.917 0.417 CB 1.545 13 residues pruned to eliminate duplicates Z: 68 32.114 2.202 0.569 0.346 0.896 0.642 CB 1.500 68 residues pruned to eliminate duplicates Z: 21 16.433 2.105 0.560 0.420 0.800 0.600 CB 1.520 21 residues pruned to eliminate duplicates Z: 73 38.441 2.193 0.681 0.422 0.931 0.625 CB 1.433 68 residues pruned to eliminate duplicates Z: 6 4.758 1.569 1.060 0.295 0.800 0.400 CA 1.036 6 residues pruned to eliminate duplicates Z: 24 20.150 2.245 0.604 0.301 0.913 0.522 CB 1.595 24 residues pruned to eliminate duplicates Z: 20 24.896 2.339 0.982 0.408 0.842 0.737 CB 1.611 20 residues pruned to eliminate duplicates Z: 33 21.299 2.234 0.707 0.271 0.812 0.500 CB 1.577 33 residues pruned to eliminate duplicates Z: 34 28.181 2.298 0.823 0.341 0.879 0.606 CB 1.584 34 residues pruned to eliminate duplicates Z: 24 17.920 2.195 0.549 0.298 0.870 0.565 CB 1.585 24 residues pruned to eliminate duplicates Z: 36 22.532 2.152 0.766 0.306 0.857 0.571 CB 1.451 36 residues pruned to eliminate duplicates Z: 25 19.553 2.136 0.570 0.331 0.833 0.542 CB 1.718 25 residues pruned to eliminate duplicates Z: 23 19.951 2.263 0.578 0.314 0.909 0.682 CB 1.609 23 residues pruned to eliminate duplicates Z: 35 24.596 2.248 0.718 0.300 0.882 0.618 CB 1.547 35 residues pruned to eliminate duplicates Z: 24 23.535 2.259 0.750 0.347 0.870 0.652 CB 1.687 24 residues pruned to eliminate duplicates Z: 24 24.095 2.266 0.731 0.382 0.870 0.696 CB 1.669 24 residues pruned to eliminate duplicates Z: 25 17.223 2.198 0.627 0.315 0.792 0.667 CB 1.523 25 residues pruned to eliminate duplicates Z: 35 22.401 2.114 0.721 0.328 0.824 0.588 CB 1.549 35 residues pruned to eliminate duplicates Z: 24 16.614 2.209 0.520 0.295 0.826 0.696 CB 1.571 24 residues pruned to eliminate duplicates Z: 36 27.211 2.239 0.778 0.359 0.857 0.629 CB 1.569 36 residues pruned to eliminate duplicates Z: 30 23.118 2.189 0.695 0.380 0.828 0.621 CB 1.588 30 residues pruned to eliminate duplicates Z: 26 16.735 2.110 0.562 0.303 0.840 0.560 CB 1.507 26 residues pruned to eliminate duplicates Z: 21 14.605 2.110 0.532 0.301 0.800 0.500 CB 1.577 21 residues pruned to eliminate duplicates Z: 22 14.893 2.112 0.557 0.309 0.810 0.524 CB 1.510 22 residues pruned to eliminate duplicates Z: 40 26.530 2.250 0.723 0.345 0.821 0.590 CB 1.581 40 residues pruned to eliminate duplicates Z: 7 7.420 1.950 0.603 0.485 0.667 0.667 CA 1.475 7 residues pruned to eliminate duplicates Z: 7 9.542 2.046 0.763 0.516 0.833 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 7 7.689 2.034 0.537 0.517 0.833 0.667 CB 1.185 7 residues pruned to eliminate duplicates Z: 8 12.737 2.040 0.433 0.645 1.000 0.571 CB 1.438 8 residues pruned to eliminate duplicates 253 residues left after pruning, divided into chains as follows: A: 14 B: 129 C: 7 D: 96 E: 7 CC for partial structure against native data = 38.96 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.473, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.660, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.691, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.784 for dens.mod. cycle 6 = 0.300, Contrast = 0.705, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.710, Connect. = 0.787 for dens.mod. cycle 8 = 0.300, Contrast = 0.714, Connect. = 0.788 for dens.mod. cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.789 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.98 - 3.13 - 2.72 - 2.47 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.81 0.651 0.716 0.676 0.702 0.692 0.680 0.623 0.588 0.605 0.577 0.767 0.843 0.815 0.828 0.814 0.787 0.725 0.676 0.703 0.672 N 3133 3159 3188 3081 3121 3199 3154 3126 3310 2861 Estimated mean FOM = 0.651 Pseudo-free CC = 67.64 % Best trace (cycle 3 with CC 40.57%) was saved as ./2gnr-1.8-parrot-mrncs/2gnr-1.8-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 5.4 - FFTs and peak-searches 6.8 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 596.3 - Tripeptide search 5756.0 - Chain tracing 0.0 - NCS analysis 21.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:13:44 Total time: 6386.93 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 107.21 Used memory is bytes: 26419032