null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:27:13 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: ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.ins Phases from ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.phi Native data from ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.hkl Listing output to ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.lst Phases output to ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.phs Poly-Ala trace output to ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 2 1 Allowed origin shift code: 2 21417 Reflections read from file ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.phi 21417 Reflections read from file ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.hkl 21417 Unique data, highest resolution = 1.814 Angstroms Anisotropic scaling: intensities multiplied by 0.000235h^2 +0.000195k^2 +0.000205l^2 +0.000000kl +0.000873hl +0.000000hk 705 Reflections with d > 2.014 and 0 in range 2.014 > d > 1.814 added Density sharpening factor set to 1.03 Fourier grid = 128 x 128 x 54 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.760 = 0.300, Contrast = 0.294, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.379, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.490, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.543, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1288 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 333 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 33.493 1.983 0.904 0.910 0.952 0.667 CB 1.442 B: 19 41.202 2.045 1.147 0.938 1.000 0.722 CA 1.538 C: 18 37.286 2.030 1.211 0.927 1.000 0.588 CB 1.412 18 residues pruned to eliminate duplicates D: 19 36.054 2.026 1.100 0.896 0.944 0.833 CB 1.516 19 residues pruned to eliminate duplicates E: 17 37.876 2.204 0.967 0.849 1.000 0.875 CB 1.618 F: 18 34.266 2.202 0.952 0.825 0.941 0.588 CB 1.550 17 residues pruned to eliminate duplicates G: 19 39.303 2.109 1.121 0.857 0.944 0.667 CB 1.616 19 residues pruned to eliminate duplicates H: 18 38.493 2.196 1.158 0.836 0.941 0.765 CB 1.567 18 residues pruned to eliminate duplicates I: 18 41.851 2.107 1.182 0.950 1.000 0.941 CB 1.523 18 residues pruned to eliminate duplicates J: 18 31.274 2.137 0.927 0.819 0.941 0.588 CB 1.483 K: 19 38.656 2.054 1.101 0.949 1.000 0.944 CB 1.457 18 residues pruned to eliminate duplicates L: 15 26.855 1.989 0.785 0.826 1.000 0.714 CB 1.524 M: 16 44.529 2.193 1.381 0.947 1.000 1.000 CB 1.521 22 residues pruned to eliminate duplicates N: 57 40.423 2.017 0.959 0.553 0.946 0.679 CB 1.372 19 residues pruned to eliminate duplicates O: 17 39.870 2.089 1.192 0.936 1.000 0.750 CB 1.515 17 residues pruned to eliminate duplicates P: 17 42.187 2.193 1.167 0.953 1.000 0.938 CB 1.527 17 residues pruned to eliminate duplicates Q: 17 37.366 2.158 1.056 0.827 1.000 0.750 CB 1.586 17 residues pruned to eliminate duplicates R: 17 41.805 2.217 1.142 0.840 1.000 0.750 CB 1.642 17 residues pruned to eliminate duplicates S: 16 21.441 1.895 0.816 0.841 0.933 0.667 CB 1.285 T: 18 39.988 2.192 1.014 0.859 1.000 0.765 CB 1.616 18 residues pruned to eliminate duplicates U: 18 39.499 2.207 1.123 0.860 0.941 0.824 CB 1.598 18 residues pruned to eliminate duplicates V: 17 43.160 2.211 1.180 0.842 1.000 0.812 CB 1.669 17 residues pruned to eliminate duplicates W: 19 39.452 2.102 1.096 0.932 1.000 0.833 CB 1.474 16 residues pruned to eliminate duplicates X: 15 22.363 2.015 0.904 0.764 0.857 0.571 CB 1.437 16 residues pruned to eliminate duplicates Y: 15 24.922 1.957 0.965 0.821 0.929 0.643 CB 1.413 15 residues pruned to eliminate duplicates Z: 16 24.379 1.916 0.714 0.861 1.000 0.733 CB 1.409 16 residues pruned to eliminate duplicates Z: 18 38.340 2.161 1.033 0.843 1.000 0.824 CB 1.576 18 residues pruned to eliminate duplicates Z: 17 27.839 2.114 0.636 0.891 0.938 0.812 CB 1.542 17 residues pruned to eliminate duplicates Z: 7 12.865 1.937 0.620 0.876 0.833 0.833 CB 1.460 7 residues pruned to eliminate duplicates Z: 15 19.962 2.029 0.668 0.814 0.857 0.500 CB 1.400 15 residues pruned to eliminate duplicates Z: 41 34.178 2.062 0.892 0.536 0.875 0.675 CB 1.528 24 residues pruned to eliminate duplicates Z: 27 16.521 1.903 0.463 0.509 0.808 0.385 CB 1.427 27 residues pruned to eliminate duplicates Z: 18 39.185 2.148 1.007 0.865 1.000 0.824 CB 1.615 18 residues pruned to eliminate duplicates Z: 17 11.537 1.825 0.726 0.369 0.875 0.562 CB 1.204 17 residues pruned to eliminate duplicates Z: 16 19.689 1.937 0.752 0.786 0.867 0.600 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 41.557 2.172 1.193 0.947 1.000 0.938 CB 1.508 17 residues pruned to eliminate duplicates Z: 19 32.574 2.121 0.826 0.833 1.000 0.889 CB 1.488 19 residues pruned to eliminate duplicates Z: 17 35.610 2.169 0.954 0.921 0.938 0.875 CB 1.577 17 residues pruned to eliminate duplicates Z: 28 22.205 1.992 0.589 0.601 0.889 0.593 CB 1.381 21 residues pruned to eliminate duplicates Z: 28 23.078 1.963 0.901 0.455 0.852 0.593 CB 1.464 8 residues pruned to eliminate duplicates Z: 18 37.509 2.157 0.992 0.843 1.000 0.588 CB 1.577 18 residues pruned to eliminate duplicates Z: 19 31.016 2.070 0.781 0.864 1.000 0.833 CB 1.454 19 residues pruned to eliminate duplicates Z: 39 23.787 1.968 0.664 0.571 0.895 0.658 CB 1.231 42 residues pruned to eliminate duplicates Z: 17 42.745 2.201 1.183 0.846 1.000 0.812 CB 1.652 17 residues pruned to eliminate duplicates Z: 20 38.207 2.024 0.994 0.938 1.000 0.579 CB 1.510 20 residues pruned to eliminate duplicates Z: 6 8.427 1.506 1.090 0.810 1.000 1.000 CA 0.914 6 residues pruned to eliminate duplicates Z: 18 42.062 2.181 1.162 0.849 1.000 0.882 CB 1.603 18 residues pruned to eliminate duplicates Z: 32 18.312 1.920 0.769 0.356 0.806 0.548 CB 1.403 32 residues pruned to eliminate duplicates Z: 19 37.712 2.079 1.080 0.944 0.944 0.833 CB 1.508 19 residues pruned to eliminate duplicates Z: 19 39.833 2.196 1.078 0.805 0.944 0.556 CB 1.669 19 residues pruned to eliminate duplicates Z: 48 38.973 2.027 0.898 0.615 0.957 0.702 CB 1.384 39 residues pruned to eliminate duplicates Z: 16 16.777 1.916 0.467 0.789 0.867 0.733 CB 1.380 16 residues pruned to eliminate duplicates Z: 8 17.532 2.132 0.765 0.864 0.857 0.714 CB 1.506 8 residues pruned to eliminate duplicates Z: 11 4.510 1.462 0.587 0.251 0.700 0.500 N 1.170 11 residues pruned to eliminate duplicates Z: 17 40.210 2.199 1.087 0.857 1.000 0.750 CB 1.614 17 residues pruned to eliminate duplicates Z: 12 9.177 1.911 0.510 0.415 0.818 0.364 CB 1.281 12 residues pruned to eliminate duplicates Z: 15 19.123 1.984 0.486 0.809 0.929 0.714 CB 1.426 15 residues pruned to eliminate duplicates Z: 20 34.618 2.038 0.933 0.936 1.000 0.737 CB 1.404 20 residues pruned to eliminate duplicates Z: 10 15.046 1.751 0.836 0.883 0.889 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 35 26.673 1.994 0.756 0.587 0.912 0.676 CB 1.317 28 residues pruned to eliminate duplicates Z: 19 39.249 2.089 1.176 0.860 0.944 0.833 CB 1.585 26 residues pruned to eliminate duplicates Z: 17 43.757 2.102 1.261 0.944 1.000 1.000 CA 1.595 17 residues pruned to eliminate duplicates Z: 16 36.310 2.185 1.028 0.931 1.000 0.800 CB 1.479 16 residues pruned to eliminate duplicates Z: 9 12.895 2.021 0.849 0.483 0.875 0.500 CB 1.418 9 residues pruned to eliminate duplicates Z: 10 16.340 1.850 0.726 0.892 0.889 0.444 CB 1.379 10 residues pruned to eliminate duplicates Z: 17 42.022 2.141 1.218 0.880 1.000 0.812 CB 1.603 17 residues pruned to eliminate duplicates Z: 18 31.018 2.113 0.903 0.804 1.000 0.706 CB 1.435 18 residues pruned to eliminate duplicates Z: 77 35.194 1.926 0.838 0.537 0.895 0.645 CB 1.228 77 residues pruned to eliminate duplicates Z: 17 35.935 2.185 0.891 0.840 1.000 0.750 CB 1.622 17 residues pruned to eliminate duplicates Z: 12 10.665 1.826 0.366 0.473 0.909 0.727 CB 1.457 Z: 16 21.177 1.910 0.653 0.808 1.000 0.667 CB 1.324 16 residues pruned to eliminate duplicates Z: 18 41.430 2.123 1.237 0.941 1.000 0.765 CB 1.467 19 residues pruned to eliminate duplicates Z: 17 40.226 2.091 1.260 0.938 1.000 0.875 CB 1.480 17 residues pruned to eliminate duplicates Z: 9 15.452 1.775 0.558 0.890 1.000 0.875 CB 1.421 9 residues pruned to eliminate duplicates Z: 35 32.034 2.015 0.903 0.574 0.971 0.676 CB 1.374 29 residues pruned to eliminate duplicates Z: 15 15.255 1.931 0.539 0.795 0.786 0.714 CB 1.349 15 residues pruned to eliminate duplicates Z: 17 26.892 1.968 0.710 0.834 1.000 0.750 CB 1.498 17 residues pruned to eliminate duplicates Z: 15 18.483 1.940 0.566 0.831 0.857 0.643 CB 1.425 15 residues pruned to eliminate duplicates Z: 53 34.760 1.957 0.905 0.611 0.962 0.712 CB 1.210 53 residues pruned to eliminate duplicates Z: 9 9.860 1.590 0.337 0.834 1.000 0.750 CB 1.229 9 residues pruned to eliminate duplicates Z: 33 34.529 2.063 0.850 0.647 0.938 0.719 CB 1.487 30 residues pruned to eliminate duplicates Z: 20 29.569 2.034 0.786 0.822 1.000 0.737 CB 1.412 20 residues pruned to eliminate duplicates Z: 17 40.757 2.168 1.169 0.948 1.000 0.875 CB 1.497 18 residues pruned to eliminate duplicates Z: 15 17.799 1.944 0.566 0.818 0.857 0.643 CB 1.382 15 residues pruned to eliminate duplicates Z: 38 16.638 1.843 0.811 0.356 0.892 0.622 CB 1.074 38 residues pruned to eliminate duplicates Z: 22 20.328 1.951 0.607 0.682 0.857 0.619 CB 1.396 22 residues pruned to eliminate duplicates Z: 7 11.076 1.991 0.680 0.523 0.833 0.833 CA 1.586 7 residues pruned to eliminate duplicates Z: 9 14.214 1.942 0.713 0.667 1.000 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 6.476 1.703 0.523 0.257 0.875 0.625 CA 1.333 Z: 36 32.033 2.045 0.833 0.558 1.000 0.714 CB 1.364 25 residues pruned to eliminate duplicates Z: 19 34.147 2.026 0.815 0.936 1.000 0.889 CA 1.524 19 residues pruned to eliminate duplicates Z: 9 13.351 1.727 0.554 0.899 1.000 1.000 CA 1.257 9 residues pruned to eliminate duplicates Z: 14 29.490 2.125 0.701 0.925 1.000 1.000 CB 1.588 14 residues pruned to eliminate duplicates Z: 20 22.104 2.032 0.960 0.450 0.895 0.632 CA 1.497 20 residues pruned to eliminate duplicates Z: 15 19.673 1.937 0.660 0.816 0.929 0.714 CB 1.338 15 residues pruned to eliminate duplicates Z: 11 17.840 1.720 0.832 0.890 1.000 0.700 CB 1.288 11 residues pruned to eliminate duplicates Z: 13 13.434 1.974 0.524 0.523 0.917 0.750 CB 1.374 13 residues pruned to eliminate duplicates Z: 13 4.104 1.642 0.228 0.327 0.667 0.417 CB 1.065 13 residues pruned to eliminate duplicates Z: 45 43.208 2.036 1.064 0.641 0.955 0.614 CB 1.424 44 residues pruned to eliminate duplicates Z: 18 45.248 2.208 1.211 0.839 1.000 0.706 CB 1.679 21 residues pruned to eliminate duplicates Z: 44 33.780 2.021 0.765 0.554 0.977 0.581 CB 1.403 44 residues pruned to eliminate duplicates Z: 10 5.785 1.620 0.675 0.786 0.778 0.444 CB 0.710 Z: 17 40.875 2.209 1.129 0.858 1.000 0.875 CB 1.599 17 residues pruned to eliminate duplicates Z: 14 21.949 1.928 0.962 0.804 0.846 0.538 CB 1.459 14 residues pruned to eliminate duplicates Z: 17 34.992 2.107 1.116 0.917 1.000 0.625 CB 1.385 17 residues pruned to eliminate duplicates Z: 10 18.262 2.043 1.092 0.573 1.000 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 35 32.752 1.989 0.881 0.681 1.000 0.647 CB 1.272 35 residues pruned to eliminate duplicates Z: 19 31.935 2.103 0.871 0.810 1.000 0.889 CB 1.459 19 residues pruned to eliminate duplicates Z: 15 14.450 1.952 0.500 0.824 0.786 0.429 CB 1.268 15 residues pruned to eliminate duplicates Z: 18 37.541 2.162 0.943 0.945 1.000 0.941 CB 1.499 18 residues pruned to eliminate duplicates Z: 15 24.394 2.048 0.742 0.843 0.929 0.643 CB 1.465 15 residues pruned to eliminate duplicates Z: 9 18.046 1.967 0.808 0.887 0.875 0.125 CB 1.478 9 residues pruned to eliminate duplicates Z: 35 31.464 2.070 0.983 0.587 0.941 0.676 CB 1.285 35 residues pruned to eliminate duplicates Z: 6 6.679 2.065 0.385 0.551 0.800 0.800 CB 1.242 6 residues pruned to eliminate duplicates Z: 37 32.683 1.973 0.928 0.634 0.917 0.556 CB 1.378 37 residues pruned to eliminate duplicates Z: 19 35.813 2.040 0.868 0.940 1.000 0.889 CA 1.539 19 residues pruned to eliminate duplicates Z: 48 39.949 2.022 0.938 0.626 0.957 0.809 CB 1.380 48 residues pruned to eliminate duplicates Z: 19 29.344 1.999 0.742 0.930 0.944 0.833 CA 1.471 19 residues pruned to eliminate duplicates Z: 6 5.550 1.848 0.508 0.611 0.800 0.800 CB 1.002 6 residues pruned to eliminate duplicates Z: 17 21.621 1.909 0.614 0.780 1.000 0.688 CB 1.371 17 residues pruned to eliminate duplicates Z: 8 9.276 1.721 0.273 0.891 0.857 0.571 CB 1.342 8 residues pruned to eliminate duplicates Z: 35 33.870 2.050 0.958 0.604 0.971 0.735 CB 1.351 41 residues pruned to eliminate duplicates Z: 36 34.017 2.098 0.861 0.570 0.914 0.686 CB 1.505 36 residues pruned to eliminate duplicates Z: 19 42.245 2.050 1.196 0.944 1.000 0.722 CB 1.532 19 residues pruned to eliminate duplicates Z: 19 9.580 1.832 0.467 0.452 0.778 0.611 CB 1.135 19 residues pruned to eliminate duplicates Z: 18 38.867 2.171 1.079 0.843 1.000 0.706 CB 1.555 18 residues pruned to eliminate duplicates Z: 19 18.055 1.991 0.802 0.531 0.833 0.722 CB 1.381 19 residues pruned to eliminate duplicates Z: 36 30.380 2.061 0.937 0.550 0.914 0.600 CB 1.340 36 residues pruned to eliminate duplicates Z: 14 15.684 1.957 0.410 0.776 0.923 0.769 CB 1.338 14 residues pruned to eliminate duplicates Z: 16 19.441 1.922 0.590 0.800 0.933 0.733 CB 1.354 16 residues pruned to eliminate duplicates Z: 7 10.298 1.832 0.548 0.606 1.000 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 17 14.617 1.846 0.522 0.731 0.812 0.562 CB 1.300 17 residues pruned to eliminate duplicates Z: 19 37.257 2.121 1.006 0.946 1.000 0.889 CB 1.427 19 residues pruned to eliminate duplicates Z: 8 12.403 1.804 0.403 0.873 1.000 1.000 CB 1.349 8 residues pruned to eliminate duplicates Z: 16 17.889 1.897 0.695 0.749 0.800 0.600 CB 1.438 16 residues pruned to eliminate duplicates Z: 18 37.155 2.178 0.940 0.841 1.000 0.765 CB 1.590 18 residues pruned to eliminate duplicates Z: 17 46.422 2.187 1.350 0.953 1.000 0.875 CB 1.554 18 residues pruned to eliminate duplicates Z: 20 40.044 2.044 1.169 0.935 0.947 0.474 CB 1.524 20 residues pruned to eliminate duplicates Z: 79 45.108 1.999 0.814 0.552 0.936 0.679 CB 1.430 79 residues pruned to eliminate duplicates Z: 18 39.686 2.153 1.079 0.912 1.000 0.824 CB 1.523 18 residues pruned to eliminate duplicates Z: 18 32.549 2.057 0.816 0.934 1.000 0.941 CA 1.475 18 residues pruned to eliminate duplicates Z: 15 19.129 1.861 0.765 0.794 0.929 0.857 CB 1.295 15 residues pruned to eliminate duplicates Z: 14 7.532 1.588 0.527 0.425 0.923 0.615 CB 1.009 14 residues pruned to eliminate duplicates Z: 28 24.188 2.038 0.934 0.476 0.852 0.593 CB 1.421 28 residues pruned to eliminate duplicates Z: 30 15.414 1.811 0.695 0.458 0.828 0.552 CB 1.176 39 residues pruned to eliminate duplicates Z: 20 30.222 2.025 0.798 0.917 0.895 0.895 CA 1.503 20 residues pruned to eliminate duplicates Z: 73 48.484 2.046 0.896 0.628 0.944 0.736 CB 1.382 73 residues pruned to eliminate duplicates Z: 10 7.210 1.698 0.615 0.753 0.889 0.778 CB 0.786 10 residues pruned to eliminate duplicates Z: 48 38.055 1.985 0.946 0.611 0.957 0.723 CB 1.351 48 residues pruned to eliminate duplicates Z: 18 36.221 2.125 0.911 0.932 1.000 0.941 CB 1.510 18 residues pruned to eliminate duplicates Z: 8 4.266 1.675 0.186 0.428 0.857 0.429 CB 1.021 Z: 12 6.110 1.665 0.610 0.268 0.727 0.273 CB 1.231 12 residues pruned to eliminate duplicates Z: 15 26.659 1.971 0.895 0.850 1.000 0.857 CB 1.413 15 residues pruned to eliminate duplicates Z: 18 31.196 2.081 0.818 0.869 1.000 0.882 CB 1.461 18 residues pruned to eliminate duplicates Z: 6 2.752 1.511 0.248 0.454 0.800 0.800 CB 0.855 6 residues pruned to eliminate duplicates Z: 34 27.774 1.975 0.779 0.610 0.879 0.576 CB 1.412 34 residues pruned to eliminate duplicates Z: 15 23.871 1.957 0.791 0.822 1.000 0.643 CB 1.377 15 residues pruned to eliminate duplicates Z: 7 13.293 1.895 1.178 0.689 1.000 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 34 30.299 2.058 0.841 0.542 0.970 0.697 CB 1.378 34 residues pruned to eliminate duplicates Z: 47 31.221 1.868 0.926 0.626 0.935 0.522 CB 1.216 47 residues pruned to eliminate duplicates Z: 14 20.542 2.017 0.533 0.835 0.923 0.769 CB 1.495 14 residues pruned to eliminate duplicates Z: 19 43.532 2.044 1.212 0.935 1.000 0.944 CB 1.582 19 residues pruned to eliminate duplicates Z: 9 8.394 1.731 0.833 0.837 0.875 0.625 CB 0.800 9 residues pruned to eliminate duplicates Z: 16 22.744 1.853 0.670 0.858 1.000 0.800 CB 1.398 16 residues pruned to eliminate duplicates Z: 34 34.529 1.958 0.885 0.669 1.000 0.727 CB 1.394 34 residues pruned to eliminate duplicates Z: 19 15.068 1.786 0.587 0.514 1.000 0.556 CB 1.236 19 residues pruned to eliminate duplicates Z: 20 36.247 2.003 0.953 0.943 1.000 0.789 CB 1.473 20 residues pruned to eliminate duplicates Z: 15 11.131 1.711 0.759 0.458 0.857 0.500 CA 1.203 15 residues pruned to eliminate duplicates Z: 34 19.352 1.876 0.754 0.416 0.788 0.455 CB 1.418 34 residues pruned to eliminate duplicates Z: 19 38.062 2.033 1.034 0.937 1.000 0.889 CA 1.511 19 residues pruned to eliminate duplicates Z: 19 31.849 2.041 0.888 0.825 1.000 0.667 CB 1.471 19 residues pruned to eliminate duplicates Z: 7 7.307 1.855 0.197 0.560 1.000 0.833 CB 1.268 7 residues pruned to eliminate duplicates Z: 20 40.907 2.042 1.209 0.941 0.947 0.632 CB 1.524 20 residues pruned to eliminate duplicates Z: 17 45.574 2.182 1.339 0.948 1.000 0.938 CB 1.542 17 residues pruned to eliminate duplicates Z: 17 29.911 2.026 0.953 0.765 0.938 0.500 CB 1.594 17 residues pruned to eliminate duplicates Z: 10 4.077 1.674 0.262 0.383 0.778 0.667 CB 0.936 Z: 15 7.481 1.830 0.190 0.323 0.857 0.143 CB 1.302 15 residues pruned to eliminate duplicates Z: 17 40.201 2.160 1.219 0.941 1.000 0.938 CB 1.454 17 residues pruned to eliminate duplicates Z: 10 14.880 1.798 0.895 0.856 0.778 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 51 38.724 1.937 1.080 0.611 0.980 0.700 CB 1.249 51 residues pruned to eliminate duplicates Z: 16 9.438 1.845 0.327 0.331 0.867 0.400 CB 1.382 16 residues pruned to eliminate duplicates Z: 13 6.426 1.683 0.215 0.504 0.833 0.583 CB 1.085 13 residues pruned to eliminate duplicates Z: 15 23.955 2.008 0.876 0.814 0.929 0.500 CB 1.393 15 residues pruned to eliminate duplicates Z: 18 40.111 2.135 1.317 0.919 0.941 0.706 CB 1.473 18 residues pruned to eliminate duplicates Z: 9 8.640 1.562 0.795 0.678 0.875 0.750 CB 1.057 9 residues pruned to eliminate duplicates Z: 22 26.420 1.952 0.762 0.694 0.952 0.714 CA 1.474 22 residues pruned to eliminate duplicates Z: 9 25.470 1.988 1.013 0.932 1.000 0.875 CA 1.571 9 residues pruned to eliminate duplicates Z: 32 20.217 1.910 0.589 0.484 0.903 0.548 CB 1.347 32 residues pruned to eliminate duplicates Z: 8 4.576 1.650 0.434 0.291 1.000 0.714 CA 0.924 8 residues pruned to eliminate duplicates Z: 30 32.163 1.986 0.996 0.607 0.966 0.690 CB 1.410 30 residues pruned to eliminate duplicates Z: 10 8.960 1.724 0.658 0.858 1.000 0.889 CB 0.769 10 residues pruned to eliminate duplicates Z: 65 39.220 1.986 0.798 0.594 0.891 0.594 CB 1.409 65 residues pruned to eliminate duplicates Z: 9 9.764 1.852 0.626 0.783 0.750 0.500 CB 1.192 10 residues pruned to eliminate duplicates Z: 12 4.342 1.551 0.081 0.430 0.909 0.364 CB 0.923 Z: 18 39.476 2.145 1.088 0.867 1.000 0.824 CB 1.564 18 residues pruned to eliminate duplicates Z: 28 33.490 1.975 1.092 0.765 0.926 0.704 CB 1.332 28 residues pruned to eliminate duplicates Z: 14 9.504 1.936 0.636 0.408 0.769 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 10 8.794 1.689 0.489 0.784 1.000 0.889 CB 0.908 Z: 33 33.719 2.067 0.994 0.664 0.906 0.688 CB 1.370 33 residues pruned to eliminate duplicates Z: 10 12.934 1.814 0.581 0.816 1.000 0.667 CB 1.143 9 residues pruned to eliminate duplicates Z: 34 31.747 2.098 0.951 0.601 0.879 0.818 CB 1.395 34 residues pruned to eliminate duplicates Z: 9 17.521 1.964 0.987 0.893 0.875 0.625 CB 1.303 9 residues pruned to eliminate duplicates 6 1.213 1.140 0.399 0.458 0.600 0.600 N 0.592 ? Z: 6 3.883 1.643 -0.189 0.666 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 57 39.179 1.929 0.958 0.624 0.964 0.589 CB 1.279 66 residues pruned to eliminate duplicates Z: 35 36.350 2.061 1.002 0.622 0.971 0.559 CB 1.388 35 residues pruned to eliminate duplicates Z: 19 34.062 2.080 0.773 0.938 1.000 0.944 CB 1.514 17 residues pruned to eliminate duplicates Z: 6 4.939 1.535 0.496 0.334 1.000 0.200 CB 1.153 6 residues pruned to eliminate duplicates Z: 15 15.517 1.820 0.700 0.741 0.786 0.429 CB 1.375 15 residues pruned to eliminate duplicates Z: 8 10.364 1.756 0.569 0.778 1.000 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 10.871 1.776 0.733 0.823 1.000 0.875 CB 0.944 8 residues pruned to eliminate duplicates Z: 25 34.788 2.097 0.902 0.714 1.000 0.875 CB 1.466 25 residues pruned to eliminate duplicates Z: 6 3.855 1.509 0.241 0.800 0.800 0.600 CA 0.885 Z: 50 26.171 1.964 0.728 0.489 0.878 0.612 CB 1.269 50 residues pruned to eliminate duplicates Z: 16 4.101 1.510 0.624 0.139 0.733 0.467 CB 0.921 Z: 16 19.502 1.910 0.795 0.755 0.867 0.400 CB 1.351 16 residues pruned to eliminate duplicates Z: 19 27.816 1.969 0.629 0.925 0.944 0.944 CA 1.520 19 residues pruned to eliminate duplicates Z: 11 4.523 1.700 0.152 0.477 0.700 0.500 CB 1.068 11 residues pruned to eliminate duplicates Z: 18 48.116 2.076 1.492 0.950 1.000 0.765 CB 1.556 18 residues pruned to eliminate duplicates Z: 40 35.201 1.996 0.979 0.623 0.949 0.692 CB 1.339 40 residues pruned to eliminate duplicates Z: 9 2.784 1.241 0.546 0.268 0.750 0.500 C 0.891 Z: 27 40.330 2.044 1.080 0.805 1.000 0.769 CB 1.425 27 residues pruned to eliminate duplicates Z: 39 31.023 2.022 0.863 0.571 0.895 0.711 CB 1.393 39 residues pruned to eliminate duplicates Z: 10 9.368 1.757 0.602 0.791 0.889 0.778 CB 0.967 10 residues pruned to eliminate duplicates 6 1.549 1.465 0.268 0.256 0.600 0.200 C 0.823 ? Z: 21 25.698 1.930 0.843 0.730 0.950 0.800 CB 1.383 21 residues pruned to eliminate duplicates Z: 27 33.183 1.957 1.086 0.781 0.962 0.577 CB 1.294 27 residues pruned to eliminate duplicates Z: 14 20.076 2.018 0.788 0.782 0.846 0.462 CB 1.423 14 residues pruned to eliminate duplicates Z: 19 12.200 1.943 0.591 0.344 0.778 0.389 CB 1.417 19 residues pruned to eliminate duplicates Z: 7 2.338 1.442 0.128 0.513 0.833 0.500 CB 0.695 Z: 8 14.680 1.982 0.680 0.753 1.000 0.857 CA 1.331 8 residues pruned to eliminate duplicates Z: 37 29.642 2.009 0.892 0.567 0.917 0.611 CB 1.329 37 residues pruned to eliminate duplicates Z: 29 34.413 2.010 1.025 0.741 0.964 0.786 CB 1.335 29 residues pruned to eliminate duplicates Z: 18 44.609 2.154 1.475 0.945 1.000 0.824 CB 1.404 18 residues pruned to eliminate duplicates Z: 16 18.560 1.916 0.595 0.817 0.933 0.733 CB 1.276 16 residues pruned to eliminate duplicates Z: 10 8.419 1.645 0.585 0.804 0.889 0.778 CB 0.928 10 residues pruned to eliminate duplicates Z: 18 35.745 2.148 0.938 0.833 1.000 0.824 CB 1.562 18 residues pruned to eliminate duplicates Z: 18 43.101 2.158 1.483 0.942 0.941 0.824 CB 1.437 18 residues pruned to eliminate duplicates Z: 10 12.550 1.833 0.592 0.844 1.000 1.000 CB 1.067 10 residues pruned to eliminate duplicates Z: 11 8.268 1.622 0.630 0.772 1.000 0.600 CB 0.777 11 residues pruned to eliminate duplicates Z: 10 3.517 1.423 0.611 0.271 0.667 0.444 CB 0.995 10 residues pruned to eliminate duplicates Z: 20 21.908 2.009 0.940 0.484 0.947 0.632 CB 1.384 20 residues pruned to eliminate duplicates Z: 20 18.866 1.845 0.776 0.450 0.947 0.632 CB 1.468 20 residues pruned to eliminate duplicates Z: 14 22.293 2.016 0.741 0.813 0.923 0.769 CB 1.454 14 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 122 B: 11 C: 105 CC for partial structure against native data = 47.87 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.391, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.455, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1341 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 335 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 30.402 2.119 0.746 0.926 0.947 0.895 CB 1.395 B: 18 34.937 2.200 0.783 0.940 1.000 1.000 CB 1.500 20 residues pruned to eliminate duplicates C: 18 41.178 2.347 0.757 0.863 1.000 0.824 CB 1.776 D: 19 41.216 2.263 0.972 0.826 1.000 0.667 CB 1.642 E: 16 17.913 1.886 0.377 0.788 0.933 0.467 CB 1.482 F: 18 42.327 2.365 0.866 0.853 0.941 0.824 CB 1.827 18 residues pruned to eliminate duplicates G: 31 23.290 2.103 0.899 0.431 0.833 0.567 CB 1.372 H: 19 44.105 2.297 0.987 0.853 0.944 0.611 CB 1.782 19 residues pruned to eliminate duplicates I: 18 40.418 2.336 0.839 0.843 0.941 0.765 CB 1.805 18 residues pruned to eliminate duplicates J: 17 39.321 2.248 0.995 0.948 1.000 0.938 CB 1.514 18 residues pruned to eliminate duplicates K: 18 49.252 2.351 1.069 0.886 1.000 0.882 CB 1.772 18 residues pruned to eliminate duplicates L: 17 42.968 2.331 0.874 0.858 1.000 0.812 CB 1.812 17 residues pruned to eliminate duplicates M: 60 39.068 2.028 0.910 0.596 0.966 0.525 CB 1.240 21 residues pruned to eliminate duplicates N: 19 39.031 2.257 0.837 0.838 1.000 0.833 CB 1.658 19 residues pruned to eliminate duplicates O: 19 38.231 2.240 0.839 0.827 1.000 0.833 CB 1.649 19 residues pruned to eliminate duplicates P: 20 43.177 2.255 0.916 0.851 0.947 0.737 CA 1.791 19 residues pruned to eliminate duplicates Q: 72 44.717 2.091 0.746 0.593 0.930 0.676 CB 1.430 33 residues pruned to eliminate duplicates R: 17 46.423 2.365 0.991 0.886 1.000 0.625 CB 1.778 17 residues pruned to eliminate duplicates S: 18 36.954 2.301 0.842 0.822 0.941 0.824 CB 1.700 18 residues pruned to eliminate duplicates T: 19 34.333 2.036 0.868 0.953 1.000 0.944 CB 1.464 19 residues pruned to eliminate duplicates U: 9 15.584 2.035 0.384 0.778 1.000 0.750 CB 1.531 9 residues pruned to eliminate duplicates V: 60 40.405 2.022 0.889 0.617 0.983 0.610 CB 1.254 60 residues pruned to eliminate duplicates W: 19 45.761 2.302 0.943 0.839 1.000 0.889 CA 1.802 19 residues pruned to eliminate duplicates X: 19 40.755 2.217 0.836 0.856 1.000 0.778 CA 1.740 18 residues pruned to eliminate duplicates Y: 19 34.662 2.049 1.038 0.935 1.000 0.556 CB 1.364 19 residues pruned to eliminate duplicates Z: 19 35.739 2.253 0.734 0.793 1.000 0.778 CB 1.668 19 residues pruned to eliminate duplicates Z: 18 16.769 1.900 0.654 0.772 0.824 0.588 CB 1.235 Z: 36 37.362 2.156 0.709 0.607 0.971 0.686 CB 1.594 24 residues pruned to eliminate duplicates Z: 14 23.901 2.165 0.705 0.826 0.923 0.615 CB 1.467 18 residues pruned to eliminate duplicates Z: 19 34.663 2.158 0.944 0.942 0.944 0.722 CB 1.430 19 residues pruned to eliminate duplicates Z: 60 36.914 2.022 0.796 0.606 0.949 0.492 CB 1.261 60 residues pruned to eliminate duplicates Z: 19 43.526 2.226 0.938 0.870 1.000 0.667 CB 1.737 20 residues pruned to eliminate duplicates Z: 19 39.126 2.259 0.824 0.807 1.000 0.778 CB 1.713 19 residues pruned to eliminate duplicates Z: 22 28.085 1.998 0.871 0.879 0.952 0.714 CB 1.248 18 residues pruned to eliminate duplicates Z: 18 42.330 2.347 0.784 0.875 1.000 0.706 CB 1.783 18 residues pruned to eliminate duplicates Z: 18 40.173 2.273 0.902 0.857 1.000 0.706 CB 1.661 18 residues pruned to eliminate duplicates Z: 19 43.104 2.238 0.951 0.868 1.000 0.833 CA 1.700 19 residues pruned to eliminate duplicates Z: 22 35.252 2.080 0.967 0.853 0.952 0.857 CB 1.459 22 residues pruned to eliminate duplicates Z: 21 32.728 2.051 0.932 0.841 1.000 0.600 CB 1.378 21 residues pruned to eliminate duplicates Z: 7 7.919 1.420 1.016 0.754 1.000 0.833 CA 0.901 Z: 16 18.113 2.006 0.766 0.795 0.733 0.400 CB 1.390 16 residues pruned to eliminate duplicates Z: 28 24.510 2.104 0.662 0.469 0.926 0.593 CB 1.504 28 residues pruned to eliminate duplicates Z: 35 39.187 2.171 0.744 0.624 1.000 0.676 CB 1.579 26 residues pruned to eliminate duplicates Z: 16 14.161 1.942 0.134 0.811 0.867 0.667 CB 1.461 16 residues pruned to eliminate duplicates Z: 12 23.301 2.187 0.904 0.779 0.818 0.273 CB 1.613 12 residues pruned to eliminate duplicates Z: 19 46.228 2.288 0.912 0.878 1.000 0.722 CB 1.806 19 residues pruned to eliminate duplicates Z: 15 22.524 2.131 0.782 0.817 0.857 0.643 CB 1.405 15 residues pruned to eliminate duplicates Z: 18 45.312 2.333 0.946 0.869 1.000 0.824 CB 1.769 18 residues pruned to eliminate duplicates Z: 17 18.586 1.985 0.834 0.752 0.812 0.438 CB 1.255 15 residues pruned to eliminate duplicates Z: 19 44.998 2.234 0.998 0.844 1.000 0.833 CA 1.768 19 residues pruned to eliminate duplicates Z: 18 45.161 2.292 0.889 0.884 1.000 0.941 CB 1.828 18 residues pruned to eliminate duplicates Z: 18 38.458 2.266 0.837 0.835 1.000 1.000 CB 1.679 18 residues pruned to eliminate duplicates Z: 58 38.020 2.052 0.641 0.590 0.965 0.596 CB 1.421 57 residues pruned to eliminate duplicates Z: 37 34.937 2.089 0.804 0.582 0.972 0.806 CB 1.469 37 residues pruned to eliminate duplicates Z: 18 39.555 2.127 1.019 0.941 1.000 0.941 CB 1.550 18 residues pruned to eliminate duplicates Z: 17 41.097 2.295 0.921 0.839 1.000 0.812 CB 1.740 17 residues pruned to eliminate duplicates Z: 16 18.824 1.934 0.585 0.797 0.867 0.533 CB 1.410 17 residues pruned to eliminate duplicates Z: 17 19.836 1.930 0.460 0.852 0.938 0.812 CB 1.388 17 residues pruned to eliminate duplicates Z: 20 40.895 2.196 0.953 0.860 0.947 0.737 CA 1.698 20 residues pruned to eliminate duplicates Z: 51 33.167 1.939 0.809 0.601 0.960 0.560 CB 1.265 52 residues pruned to eliminate duplicates Z: 20 34.946 2.035 0.904 0.945 1.000 0.474 CB 1.433 20 residues pruned to eliminate duplicates Z: 16 21.332 1.986 0.767 0.838 0.933 0.400 CB 1.257 16 residues pruned to eliminate duplicates Z: 25 21.461 2.058 0.528 0.507 0.958 0.542 CB 1.443 21 residues pruned to eliminate duplicates Z: 15 15.717 1.993 0.350 0.790 0.786 0.643 CB 1.539 15 residues pruned to eliminate duplicates Z: 16 19.211 1.995 0.335 0.808 0.933 0.600 CB 1.526 16 residues pruned to eliminate duplicates Z: 35 37.227 2.189 0.738 0.591 0.912 0.647 CB 1.688 30 residues pruned to eliminate duplicates Z: 16 24.744 2.011 0.590 0.849 1.000 0.733 CB 1.482 16 residues pruned to eliminate duplicates Z: 68 38.296 2.070 0.693 0.570 0.881 0.552 CB 1.417 71 residues pruned to eliminate duplicates Z: 42 30.228 2.090 0.680 0.509 0.927 0.512 CB 1.438 42 residues pruned to eliminate duplicates Z: 36 31.909 2.123 0.666 0.560 0.886 0.657 CB 1.624 38 residues pruned to eliminate duplicates Z: 16 20.694 2.008 0.568 0.833 0.933 0.600 CB 1.364 16 residues pruned to eliminate duplicates Z: 31 21.092 2.061 0.621 0.464 0.800 0.500 CB 1.495 31 residues pruned to eliminate duplicates Z: 49 33.779 1.934 0.950 0.609 0.938 0.521 CB 1.244 49 residues pruned to eliminate duplicates Z: 14 18.759 2.130 0.630 0.733 0.846 0.615 CB 1.436 14 residues pruned to eliminate duplicates Z: 16 23.221 1.994 0.500 0.824 1.000 0.667 CB 1.514 16 residues pruned to eliminate duplicates Z: 22 19.980 2.029 0.600 0.617 0.857 0.524 CB 1.403 22 residues pruned to eliminate duplicates Z: 16 22.170 2.025 0.477 0.810 1.000 0.533 CB 1.461 16 residues pruned to eliminate duplicates Z: 72 37.146 1.995 0.609 0.579 0.944 0.718 CB 1.349 72 residues pruned to eliminate duplicates Z: 22 19.208 2.022 0.774 0.403 0.905 0.476 CB 1.431 22 residues pruned to eliminate duplicates Z: 17 18.879 1.963 0.508 0.833 0.938 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 77 36.186 2.062 0.620 0.558 0.882 0.513 CB 1.332 77 residues pruned to eliminate duplicates Z: 63 36.431 2.077 0.741 0.519 0.919 0.613 CB 1.366 63 residues pruned to eliminate duplicates Z: 10 8.613 1.860 0.869 0.462 0.778 0.556 CA 1.104 11 residues pruned to eliminate duplicates Z: 15 21.092 2.058 0.413 0.817 0.929 0.571 CB 1.585 15 residues pruned to eliminate duplicates Z: 18 34.565 2.300 0.639 0.841 0.941 0.882 CB 1.763 18 residues pruned to eliminate duplicates Z: 18 42.898 2.264 0.970 0.854 1.000 0.706 CB 1.724 18 residues pruned to eliminate duplicates Z: 22 32.516 2.012 0.986 0.836 0.905 0.714 CA 1.470 22 residues pruned to eliminate duplicates Z: 17 29.405 2.211 0.546 0.927 1.000 1.000 CB 1.508 17 residues pruned to eliminate duplicates Z: 15 25.112 2.124 0.540 0.821 1.000 0.571 CB 1.553 15 residues pruned to eliminate duplicates Z: 9 8.910 1.798 0.562 0.478 1.000 0.375 CB 1.147 9 residues pruned to eliminate duplicates Z: 19 36.808 2.063 0.994 0.943 1.000 0.889 CB 1.462 19 residues pruned to eliminate duplicates Z: 26 39.098 2.202 0.877 0.635 1.000 0.680 CB 1.667 26 residues pruned to eliminate duplicates Z: 13 13.737 2.156 0.742 0.471 0.917 0.583 CB 1.187 13 residues pruned to eliminate duplicates Z: 14 16.454 2.070 0.230 0.800 0.923 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 15 26.895 2.093 0.713 0.839 1.000 0.643 CB 1.497 15 residues pruned to eliminate duplicates Z: 36 40.197 2.193 0.889 0.571 0.971 0.657 CB 1.576 36 residues pruned to eliminate duplicates Z: 42 30.922 2.077 0.576 0.515 0.927 0.585 CB 1.569 42 residues pruned to eliminate duplicates Z: 20 21.014 2.165 0.360 0.832 0.895 0.842 CB 1.373 20 residues pruned to eliminate duplicates Z: 23 21.114 2.095 0.811 0.417 0.818 0.500 CB 1.582 23 residues pruned to eliminate duplicates Z: 21 28.124 2.133 0.805 0.841 0.900 0.750 CB 1.353 21 residues pruned to eliminate duplicates Z: 17 34.935 2.253 0.819 0.938 1.000 0.938 CB 1.482 17 residues pruned to eliminate duplicates Z: 19 32.246 2.101 0.912 0.931 1.000 0.833 CB 1.322 19 residues pruned to eliminate duplicates Z: 19 38.540 2.159 0.978 0.935 1.000 0.722 CB 1.482 19 residues pruned to eliminate duplicates Z: 6 4.159 1.809 0.470 0.371 0.600 0.400 CB 1.338 6 residues pruned to eliminate duplicates Z: 18 38.592 2.118 1.106 0.955 1.000 0.765 CB 1.443 18 residues pruned to eliminate duplicates Z: 18 42.109 2.292 0.870 0.846 1.000 0.882 CB 1.771 18 residues pruned to eliminate duplicates Z: 17 37.525 2.323 0.646 0.885 1.000 0.812 CB 1.771 17 residues pruned to eliminate duplicates Z: 8 4.257 1.608 0.419 0.395 0.714 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 44 33.909 2.128 0.717 0.542 0.930 0.605 CB 1.460 44 residues pruned to eliminate duplicates Z: 19 34.598 2.052 1.039 0.933 1.000 0.722 CB 1.360 19 residues pruned to eliminate duplicates Z: 7 7.983 1.944 0.489 0.577 0.833 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 74 39.227 2.063 0.642 0.565 0.918 0.548 CB 1.386 74 residues pruned to eliminate duplicates Z: 21 27.524 2.002 0.739 0.857 0.900 0.750 CA 1.447 21 residues pruned to eliminate duplicates Z: 15 25.012 2.112 0.722 0.850 0.929 0.643 CB 1.466 15 residues pruned to eliminate duplicates Z: 60 37.340 1.999 0.827 0.607 0.983 0.627 CB 1.223 59 residues pruned to eliminate duplicates Z: 8 11.562 1.928 0.487 0.571 1.000 0.714 CB 1.422 8 residues pruned to eliminate duplicates Z: 18 30.094 2.213 0.537 0.943 1.000 0.941 CB 1.488 18 residues pruned to eliminate duplicates Z: 18 45.547 2.327 1.005 0.866 1.000 0.765 CB 1.734 18 residues pruned to eliminate duplicates Z: 13 16.860 2.137 0.350 0.756 0.917 0.750 CB 1.466 13 residues pruned to eliminate duplicates Z: 45 35.648 2.124 0.812 0.508 0.841 0.591 CB 1.647 43 residues pruned to eliminate duplicates Z: 56 41.038 2.105 0.755 0.623 0.927 0.709 CB 1.439 56 residues pruned to eliminate duplicates Z: 19 31.171 2.170 0.781 0.941 0.944 0.833 CB 1.397 19 residues pruned to eliminate duplicates Z: 19 41.821 2.237 0.958 0.850 1.000 0.778 CB 1.668 19 residues pruned to eliminate duplicates Z: 17 17.594 2.199 0.485 0.557 0.875 0.812 CB 1.455 17 residues pruned to eliminate duplicates Z: 25 37.631 2.071 1.064 0.797 1.000 0.583 CB 1.385 25 residues pruned to eliminate duplicates Z: 18 45.108 2.317 0.968 0.889 1.000 0.706 CB 1.728 18 residues pruned to eliminate duplicates Z: 11 6.681 1.598 0.070 0.785 0.900 0.600 CB 1.068 Z: 25 26.371 1.989 0.956 0.531 0.917 0.708 CB 1.464 25 residues pruned to eliminate duplicates Z: 35 40.562 2.221 0.721 0.643 0.971 0.735 CB 1.641 35 residues pruned to eliminate duplicates Z: 6 6.130 1.625 0.503 0.775 0.800 0.600 CB 1.101 Z: 19 33.799 2.033 0.897 0.918 1.000 0.944 CA 1.457 19 residues pruned to eliminate duplicates Z: 25 9.560 1.901 0.495 0.309 0.833 0.417 CB 1.018 25 residues pruned to eliminate duplicates Z: 21 30.431 2.054 0.748 0.834 1.000 0.750 CB 1.421 21 residues pruned to eliminate duplicates Z: 37 32.028 2.072 0.712 0.656 0.972 0.667 CB 1.339 37 residues pruned to eliminate duplicates Z: 18 33.070 2.222 0.802 0.940 0.941 0.882 CB 1.478 18 residues pruned to eliminate duplicates Z: 7 12.253 1.974 0.659 0.719 0.833 0.667 CA 1.503 7 residues pruned to eliminate duplicates Z: 25 20.984 2.013 0.740 0.478 1.000 0.583 CB 1.251 25 residues pruned to eliminate duplicates Z: 19 36.677 2.240 0.785 0.859 0.889 0.722 CA 1.790 19 residues pruned to eliminate duplicates Z: 61 36.520 1.976 0.968 0.611 0.900 0.500 CB 1.213 61 residues pruned to eliminate duplicates Z: 15 20.504 2.101 0.463 0.801 0.929 0.571 CB 1.475 26 residues pruned to eliminate duplicates Z: 11 8.473 1.485 0.200 0.844 1.000 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 9 24.387 2.113 0.798 0.884 1.000 0.625 CA 1.639 9 residues pruned to eliminate duplicates Z: 16 20.435 2.039 0.398 0.869 1.000 0.867 CB 1.352 16 residues pruned to eliminate duplicates Z: 43 32.547 2.123 0.778 0.510 0.905 0.619 CB 1.457 43 residues pruned to eliminate duplicates Z: 17 17.608 1.955 0.289 0.803 1.000 0.750 CB 1.340 17 residues pruned to eliminate duplicates Z: 19 35.119 2.029 1.049 0.936 1.000 0.889 CB 1.387 19 residues pruned to eliminate duplicates Z: 21 19.239 2.204 0.820 0.457 0.850 0.600 CB 1.319 21 residues pruned to eliminate duplicates Z: 67 38.681 2.010 0.890 0.598 0.924 0.576 CB 1.236 67 residues pruned to eliminate duplicates Z: 17 39.409 2.317 0.765 0.872 1.000 0.875 CB 1.756 17 residues pruned to eliminate duplicates Z: 34 33.156 2.167 0.704 0.555 0.909 0.667 CB 1.630 34 residues pruned to eliminate duplicates Z: 12 12.376 1.988 0.599 0.750 0.727 0.455 CB 1.291 12 residues pruned to eliminate duplicates Z: 18 9.537 1.812 0.434 0.376 0.765 0.471 CA 1.329 18 residues pruned to eliminate duplicates Z: 52 35.475 2.125 0.709 0.587 0.902 0.667 CB 1.395 52 residues pruned to eliminate duplicates Z: 9 19.171 2.137 0.732 0.782 0.875 0.750 CB 1.631 9 residues pruned to eliminate duplicates Z: 7 5.559 1.697 0.264 0.643 0.833 0.667 CA 1.111 Z: 20 35.811 2.194 0.968 0.824 1.000 0.789 CB 1.437 20 residues pruned to eliminate duplicates Z: 35 29.686 2.096 0.491 0.604 0.912 0.618 CB 1.618 35 residues pruned to eliminate duplicates Z: 41 29.723 2.093 0.639 0.552 0.875 0.550 CB 1.488 41 residues pruned to eliminate duplicates Z: 9 10.535 1.793 0.650 0.560 0.875 0.625 N 1.357 9 residues pruned to eliminate duplicates Z: 10 6.297 1.771 0.476 0.770 0.778 0.222 CB 0.813 10 residues pruned to eliminate duplicates Z: 55 41.631 2.097 0.791 0.596 0.944 0.611 CB 1.456 55 residues pruned to eliminate duplicates Z: 16 17.187 2.003 0.735 0.386 1.000 0.733 CB 1.442 17 residues pruned to eliminate duplicates Z: 10 12.687 1.812 0.712 0.836 1.000 0.778 CB 1.020 6 residues pruned to eliminate duplicates Z: 19 28.730 2.025 0.660 0.916 1.000 0.778 CB 1.422 19 residues pruned to eliminate duplicates Z: 68 37.738 2.016 0.836 0.544 0.910 0.612 CB 1.311 68 residues pruned to eliminate duplicates Z: 18 30.986 2.168 0.623 0.937 1.000 0.941 CB 1.487 18 residues pruned to eliminate duplicates Z: 10 16.690 1.973 0.536 0.725 1.000 1.000 CA 1.498 10 residues pruned to eliminate duplicates Z: 52 32.815 2.055 0.777 0.487 0.922 0.471 CB 1.384 55 residues pruned to eliminate duplicates Z: 19 21.972 2.041 0.700 0.601 0.889 0.333 CB 1.525 19 residues pruned to eliminate duplicates Z: 26 20.702 1.943 0.580 0.489 0.960 0.680 CB 1.419 25 residues pruned to eliminate duplicates Z: 17 43.088 2.159 1.222 0.956 1.000 0.938 CB 1.542 17 residues pruned to eliminate duplicates Z: 36 30.430 2.124 0.632 0.572 0.943 0.686 CB 1.468 36 residues pruned to eliminate duplicates Z: 21 26.070 2.009 0.760 0.816 0.900 0.650 CB 1.392 21 residues pruned to eliminate duplicates Z: 38 32.798 1.956 1.074 0.705 0.919 0.568 CB 1.200 38 residues pruned to eliminate duplicates Z: 6 4.052 1.782 -0.133 0.651 1.000 0.800 CB 1.019 Z: 28 15.034 1.838 0.574 0.384 0.778 0.519 CB 1.455 28 residues pruned to eliminate duplicates Z: 11 11.897 1.773 0.524 0.846 1.000 0.600 CB 1.034 10 residues pruned to eliminate duplicates Z: 18 36.597 2.293 0.709 0.835 0.941 0.882 CB 1.802 18 residues pruned to eliminate duplicates Z: 78 42.939 2.033 0.854 0.618 0.922 0.610 CB 1.260 78 residues pruned to eliminate duplicates Z: 43 30.117 1.885 0.897 0.672 0.952 0.619 CB 1.164 43 residues pruned to eliminate duplicates Z: 19 33.293 2.173 0.791 0.938 1.000 0.778 CB 1.403 18 residues pruned to eliminate duplicates Z: 6 3.851 1.574 0.019 0.616 0.800 0.400 CB 1.202 Z: 11 10.033 1.765 0.473 0.851 0.900 0.800 CB 1.003 11 residues pruned to eliminate duplicates Z: 10 8.917 1.776 0.560 0.794 0.889 0.556 CB 0.933 10 residues pruned to eliminate duplicates Z: 27 32.356 2.119 0.896 0.761 0.962 0.654 CB 1.303 28 residues pruned to eliminate duplicates Z: 110 52.055 2.043 0.820 0.589 0.908 0.578 CB 1.356 110 residues pruned to eliminate duplicates Z: 18 39.100 2.110 1.148 0.933 1.000 0.882 CB 1.461 18 residues pruned to eliminate duplicates Z: 9 9.739 1.773 0.379 0.801 1.000 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 10.022 1.783 0.525 0.784 1.000 0.375 CB 1.015 9 residues pruned to eliminate duplicates Z: 27 30.727 2.060 0.900 0.785 0.923 0.769 CB 1.297 27 residues pruned to eliminate duplicates Z: 15 19.720 2.005 0.594 0.826 0.857 0.429 CB 1.450 15 residues pruned to eliminate duplicates Z: 8 9.910 1.723 0.277 0.858 0.857 0.857 CA 1.463 8 residues pruned to eliminate duplicates Z: 7 6.017 1.844 0.304 0.617 0.833 0.833 CB 1.098 Z: 6 4.717 1.749 0.319 0.719 0.800 0.800 CB 0.938 Z: 10 9.231 1.787 0.501 0.829 1.000 0.889 CB 0.864 10 residues pruned to eliminate duplicates Z: 30 19.381 1.814 0.515 0.559 0.966 0.345 CB 1.281 30 residues pruned to eliminate duplicates Z: 18 43.886 2.298 0.951 0.855 1.000 0.765 CB 1.752 18 residues pruned to eliminate duplicates Z: 8 5.883 1.564 0.355 0.762 0.857 0.571 CB 0.969 8 residues pruned to eliminate duplicates Z: 14 14.581 1.864 0.790 0.443 0.923 0.692 CA 1.392 14 residues pruned to eliminate duplicates Z: 15 20.592 2.065 0.564 0.806 0.929 0.357 CB 1.405 15 residues pruned to eliminate duplicates Z: 7 6.830 1.757 0.687 0.560 1.000 0.833 CB 0.888 Z: 18 41.185 2.117 1.086 0.950 1.000 0.765 CA 1.560 18 residues pruned to eliminate duplicates Z: 54 34.648 1.953 0.893 0.602 0.962 0.642 CB 1.214 54 residues pruned to eliminate duplicates Z: 10 7.854 1.742 0.440 0.845 0.889 0.667 CB 0.873 10 residues pruned to eliminate duplicates Z: 31 18.327 1.953 0.716 0.367 0.867 0.467 CB 1.328 31 residues pruned to eliminate duplicates Z: 7 6.669 1.786 0.759 0.804 0.833 0.833 CB 0.798 7 residues pruned to eliminate duplicates Z: 17 13.686 1.812 0.438 0.811 0.938 0.625 CB 1.069 17 residues pruned to eliminate duplicates Z: 9 9.860 1.866 0.418 0.815 1.000 1.000 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 10.637 1.798 0.532 0.797 0.875 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 42 31.103 2.097 0.729 0.516 0.878 0.561 CB 1.502 42 residues pruned to eliminate duplicates Z: 6 4.327 1.905 0.705 0.653 0.800 0.800 CB 0.646 Z: 15 22.801 2.150 0.710 0.809 0.857 0.643 CB 1.477 15 residues pruned to eliminate duplicates Z: 16 46.887 2.374 0.979 0.938 1.000 0.933 CB 1.792 24 residues pruned to eliminate duplicates Z: 19 39.549 2.224 0.840 0.860 0.944 0.556 CB 1.774 17 residues pruned to eliminate duplicates 6 1.033 1.492 0.226 0.722 1.000 1.000 CB 0.207 ? Z: 40 27.829 1.912 0.866 0.674 0.949 0.487 CB 1.121 53 residues pruned to eliminate duplicates Z: 17 16.347 1.873 0.399 0.773 0.875 0.500 CB 1.401 17 residues pruned to eliminate duplicates Z: 9 8.579 1.519 0.761 0.489 0.875 0.500 CA 1.311 9 residues pruned to eliminate duplicates Z: 18 33.077 2.005 0.998 0.929 1.000 0.529 CB 1.401 18 residues pruned to eliminate duplicates 6 1.029 1.414 0.091 0.100 0.600 0.400 N 0.829 ? Z: 9 19.179 2.066 0.773 0.896 0.875 0.500 CB 1.516 9 residues pruned to eliminate duplicates Z: 36 39.098 2.103 0.753 0.629 1.000 0.714 CB 1.588 29 residues pruned to eliminate duplicates Z: 11 6.098 1.669 0.364 0.436 0.800 0.500 CB 1.131 11 residues pruned to eliminate duplicates Z: 19 27.538 2.143 0.458 0.808 1.000 0.722 CA 1.588 19 residues pruned to eliminate duplicates Z: 36 42.714 2.151 0.873 0.574 1.000 0.657 CB 1.668 36 residues pruned to eliminate duplicates Z: 17 15.299 1.875 0.615 0.566 1.000 0.688 CB 1.185 17 residues pruned to eliminate duplicates Z: 21 28.427 1.890 0.812 0.900 1.000 0.850 CB 1.327 21 residues pruned to eliminate duplicates Z: 17 14.784 1.936 0.353 0.763 0.938 0.688 CB 1.192 17 residues pruned to eliminate duplicates Z: 15 25.439 2.071 0.743 0.860 1.000 0.643 CB 1.385 15 residues pruned to eliminate duplicates Z: 10 13.140 1.700 0.931 0.836 1.000 0.889 CB 0.998 11 residues pruned to eliminate duplicates Z: 25 17.274 1.936 0.464 0.631 0.792 0.583 CB 1.389 25 residues pruned to eliminate duplicates Z: 11 11.739 1.782 0.433 0.850 1.000 0.700 CB 1.077 10 residues pruned to eliminate duplicates Z: 41 33.265 2.142 0.701 0.523 0.850 0.625 CB 1.660 41 residues pruned to eliminate duplicates Z: 15 17.066 2.034 0.412 0.786 0.929 0.429 CB 1.330 15 residues pruned to eliminate duplicates Z: 6 3.846 1.613 0.314 0.297 0.800 0.800 CB 1.273 Z: 20 41.014 2.186 1.016 0.861 1.000 0.789 CB 1.569 20 residues pruned to eliminate duplicates Z: 7 3.128 1.579 -0.011 0.641 0.833 0.667 CB 0.861 6 residues pruned to eliminate duplicates Z: 42 25.714 2.042 0.661 0.493 0.854 0.537 CB 1.397 42 residues pruned to eliminate duplicates Z: 21 32.311 2.157 1.002 0.839 0.900 0.600 CB 1.388 21 residues pruned to eliminate duplicates Z: 36 36.231 2.152 0.774 0.622 0.914 0.714 CB 1.564 36 residues pruned to eliminate duplicates Z: 18 31.793 2.110 0.968 0.877 0.941 0.824 CB 1.432 18 residues pruned to eliminate duplicates Z: 16 17.975 2.018 0.380 0.675 0.933 0.733 CB 1.519 16 residues pruned to eliminate duplicates Z: 11 3.563 1.348 0.595 0.293 0.700 0.400 CB 0.944 Z: 6 3.857 1.248 0.325 0.593 1.000 0.600 CA 0.954 Z: 35 36.900 2.059 0.900 0.688 0.971 0.824 CB 1.403 35 residues pruned to eliminate duplicates Z: 10 7.213 1.700 0.534 0.838 0.889 0.444 CB 0.775 10 residues pruned to eliminate duplicates Z: 23 33.059 1.991 0.988 0.858 0.955 0.727 CB 1.374 23 residues pruned to eliminate duplicates Z: 9 6.718 1.561 0.722 0.265 1.000 0.750 CB 1.155 9 residues pruned to eliminate duplicates Z: 18 33.041 2.056 0.985 0.946 0.941 0.647 CB 1.442 18 residues pruned to eliminate duplicates Z: 17 19.849 1.986 0.541 0.647 0.875 0.562 CA 1.616 17 residues pruned to eliminate duplicates Z: 10 10.713 1.779 0.772 0.786 0.889 0.778 CB 0.991 10 residues pruned to eliminate duplicates Z: 6 3.921 1.316 0.218 0.681 1.000 0.800 CB 0.926 Z: 10 10.067 1.792 0.594 0.774 1.000 0.667 CB 0.923 10 residues pruned to eliminate duplicates Z: 17 10.346 1.807 0.382 0.403 0.875 0.250 CB 1.311 17 residues pruned to eliminate duplicates Z: 16 17.866 1.869 0.731 0.790 0.800 0.467 CA 1.381 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 9.135 1.736 0.502 0.638 1.000 0.545 CB 0.928 12 residues pruned to eliminate duplicates Z: 39 32.012 1.964 0.856 0.700 0.974 0.711 CB 1.219 39 residues pruned to eliminate duplicates Z: 12 8.405 1.769 0.384 0.642 1.000 0.455 CB 0.906 12 residues pruned to eliminate duplicates Z: 13 6.879 1.669 0.554 0.622 0.917 0.417 CB 0.744 13 residues pruned to eliminate duplicates Z: 11 7.926 1.806 0.667 0.672 0.800 0.100 CB 0.888 11 residues pruned to eliminate duplicates Z: 11 7.470 1.802 0.608 0.633 0.800 0.200 CB 0.900 11 residues pruned to eliminate duplicates Z: 11 10.286 1.794 0.616 0.702 0.900 0.400 CB 1.037 11 residues pruned to eliminate duplicates Z: 10 11.177 1.820 0.669 0.775 1.000 0.222 CB 0.962 10 residues pruned to eliminate duplicates Z: 9 12.590 1.832 0.906 0.756 1.000 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 48 33.610 1.954 0.927 0.655 0.894 0.638 CB 1.261 48 residues pruned to eliminate duplicates Z: 49 37.656 2.082 0.827 0.634 0.938 0.667 CB 1.345 49 residues pruned to eliminate duplicates Z: 50 34.890 2.055 0.756 0.617 0.898 0.673 CB 1.376 50 residues pruned to eliminate duplicates Z: 61 40.455 2.013 0.870 0.616 0.950 0.683 CB 1.309 61 residues pruned to eliminate duplicates Z: 48 33.760 1.940 0.887 0.659 0.936 0.681 CB 1.239 48 residues pruned to eliminate duplicates Z: 61 36.844 2.026 0.823 0.553 0.917 0.717 CB 1.334 61 residues pruned to eliminate duplicates Z: 39 31.844 1.971 0.947 0.699 0.921 0.711 CB 1.218 39 residues pruned to eliminate duplicates Z: 40 29.052 1.941 0.736 0.693 0.949 0.615 CB 1.220 40 residues pruned to eliminate duplicates Z: 62 36.290 1.962 0.801 0.584 0.951 0.574 CB 1.276 62 residues pruned to eliminate duplicates Z: 39 33.396 1.954 0.936 0.703 0.974 0.579 CB 1.222 39 residues pruned to eliminate duplicates Z: 39 32.375 1.965 0.924 0.710 0.947 0.632 CB 1.212 39 residues pruned to eliminate duplicates Z: 40 29.894 1.957 0.863 0.681 0.923 0.615 CB 1.204 40 residues pruned to eliminate duplicates Z: 47 36.416 1.986 0.865 0.671 0.978 0.696 CB 1.265 47 residues pruned to eliminate duplicates Z: 47 34.526 1.974 0.862 0.659 0.957 0.543 CB 1.250 47 residues pruned to eliminate duplicates Z: 47 32.875 1.945 0.954 0.647 0.870 0.500 CB 1.278 47 residues pruned to eliminate duplicates Z: 92 52.209 2.045 0.900 0.579 0.956 0.582 CB 1.366 92 residues pruned to eliminate duplicates Z: 40 29.323 1.943 0.915 0.679 0.949 0.385 CB 1.128 40 residues pruned to eliminate duplicates Z: 49 38.170 2.031 0.866 0.631 0.917 0.625 CB 1.403 49 residues pruned to eliminate duplicates Z: 47 34.787 1.951 0.908 0.667 0.935 0.413 CB 1.263 47 residues pruned to eliminate duplicates Z: 67 40.865 2.056 0.874 0.603 0.939 0.545 CB 1.260 67 residues pruned to eliminate duplicates Z: 39 33.544 1.975 1.004 0.721 0.947 0.658 CB 1.189 39 residues pruned to eliminate duplicates Z: 72 34.194 1.970 0.866 0.513 0.887 0.479 CB 1.228 72 residues pruned to eliminate duplicates Z: 40 32.021 1.953 0.948 0.686 0.974 0.667 CB 1.166 40 residues pruned to eliminate duplicates Z: 41 30.594 1.928 0.929 0.690 0.975 0.450 CB 1.121 41 residues pruned to eliminate duplicates Z: 39 32.914 1.955 0.998 0.704 0.974 0.553 CB 1.166 39 residues pruned to eliminate duplicates Z: 31 29.837 1.936 1.017 0.688 0.933 0.567 CB 1.258 31 residues pruned to eliminate duplicates Z: 38 32.705 1.952 0.977 0.682 1.000 0.541 CB 1.179 38 residues pruned to eliminate duplicates Z: 60 36.513 2.013 0.805 0.597 0.966 0.492 CB 1.234 60 residues pruned to eliminate duplicates Z: 58 39.670 2.084 0.854 0.564 0.947 0.596 CB 1.350 58 residues pruned to eliminate duplicates Z: 73 38.658 2.059 0.721 0.556 0.917 0.556 CB 1.329 73 residues pruned to eliminate duplicates Z: 49 39.195 2.069 0.928 0.617 0.958 0.604 CB 1.324 49 residues pruned to eliminate duplicates Z: 37 32.960 1.980 0.904 0.622 0.917 0.556 CB 1.417 37 residues pruned to eliminate duplicates Z: 52 41.017 2.073 0.933 0.571 1.000 0.608 CB 1.338 52 residues pruned to eliminate duplicates Z: 46 36.016 1.981 0.945 0.656 0.978 0.533 CB 1.233 46 residues pruned to eliminate duplicates Z: 56 41.282 2.102 0.892 0.594 0.927 0.600 CB 1.380 56 residues pruned to eliminate duplicates Z: 20 23.082 2.178 0.866 0.453 0.895 0.632 CB 1.528 20 residues pruned to eliminate duplicates Z: 22 22.108 2.159 0.751 0.445 0.952 0.667 CB 1.418 22 residues pruned to eliminate duplicates Z: 67 40.202 2.056 0.860 0.558 0.970 0.621 CB 1.262 67 residues pruned to eliminate duplicates Z: 62 35.525 1.996 0.892 0.594 0.918 0.525 CB 1.200 62 residues pruned to eliminate duplicates Z: 14 9.570 2.068 0.741 0.355 0.846 0.615 CB 1.019 14 residues pruned to eliminate duplicates Z: 60 37.803 2.026 0.873 0.589 0.949 0.610 CB 1.254 60 residues pruned to eliminate duplicates Z: 64 44.050 2.171 0.811 0.589 0.905 0.619 CB 1.432 29 residues pruned to eliminate duplicates Z: 7 5.577 1.383 1.078 0.472 1.000 0.833 CB 0.815 Z: 6 7.817 1.953 0.340 0.507 1.000 0.600 CB 1.327 6 residues pruned to eliminate duplicates Z: 61 37.521 2.006 0.824 0.611 0.933 0.533 CB 1.276 68 residues pruned to eliminate duplicates Z: 21 21.014 2.192 1.016 0.461 0.900 0.600 CB 1.230 21 residues pruned to eliminate duplicates Z: 29 27.313 2.170 0.779 0.443 0.964 0.643 CB 1.471 29 residues pruned to eliminate duplicates Z: 25 17.877 2.081 0.811 0.431 0.833 0.542 CB 1.249 25 residues pruned to eliminate duplicates Z: 11 9.845 1.964 0.756 0.376 0.700 0.400 CB 1.473 11 residues pruned to eliminate duplicates Z: 35 21.133 2.027 0.703 0.396 0.882 0.588 CB 1.328 35 residues pruned to eliminate duplicates Z: 91 38.776 2.026 0.742 0.564 0.878 0.600 CB 1.241 91 residues pruned to eliminate duplicates Z: 12 7.657 1.922 0.615 0.373 0.636 0.364 CB 1.338 12 residues pruned to eliminate duplicates Z: 84 44.693 2.054 0.831 0.613 0.928 0.590 CB 1.263 84 residues pruned to eliminate duplicates Z: 68 43.996 2.184 0.795 0.593 0.866 0.672 CB 1.449 71 residues pruned to eliminate duplicates Z: 16 19.454 2.028 0.627 0.807 0.800 0.600 CB 1.457 16 residues pruned to eliminate duplicates Z: 27 16.837 1.942 0.467 0.392 0.846 0.423 CB 1.536 27 residues pruned to eliminate duplicates Z: 46 29.074 2.083 0.562 0.549 0.911 0.578 CB 1.394 46 residues pruned to eliminate duplicates Z: 53 31.798 2.039 0.654 0.519 0.923 0.538 CB 1.390 53 residues pruned to eliminate duplicates Z: 31 20.128 1.952 0.510 0.542 0.900 0.400 CB 1.330 31 residues pruned to eliminate duplicates Z: 30 18.275 2.014 0.473 0.506 0.828 0.517 CB 1.374 30 residues pruned to eliminate duplicates Z: 23 18.348 1.989 0.616 0.591 0.864 0.636 CB 1.292 23 residues pruned to eliminate duplicates Z: 27 17.870 1.997 0.545 0.515 0.769 0.500 CB 1.455 27 residues pruned to eliminate duplicates Z: 21 21.475 2.051 0.580 0.654 0.900 0.600 CB 1.427 21 residues pruned to eliminate duplicates Z: 21 24.998 2.050 0.858 0.656 0.900 0.600 CB 1.410 21 residues pruned to eliminate duplicates Z: 25 18.621 1.999 0.470 0.541 0.833 0.667 CB 1.491 25 residues pruned to eliminate duplicates Z: 39 27.463 2.088 0.663 0.522 0.921 0.526 CB 1.363 39 residues pruned to eliminate duplicates Z: 29 22.497 2.013 0.634 0.585 0.893 0.429 CB 1.335 29 residues pruned to eliminate duplicates Z: 31 24.655 2.083 0.523 0.552 0.900 0.567 CB 1.499 25 residues pruned to eliminate duplicates Z: 17 24.864 2.133 0.733 0.716 1.000 0.500 CB 1.383 17 residues pruned to eliminate duplicates Z: 85 41.511 2.052 0.715 0.568 0.940 0.500 CB 1.281 85 residues pruned to eliminate duplicates Z: 27 20.731 2.067 0.569 0.433 0.846 0.500 CB 1.588 27 residues pruned to eliminate duplicates Z: 59 40.329 2.090 0.760 0.571 0.897 0.603 CB 1.499 59 residues pruned to eliminate duplicates Z: 26 18.343 2.032 0.427 0.437 0.920 0.560 CB 1.468 26 residues pruned to eliminate duplicates Z: 41 36.993 2.164 0.770 0.533 0.975 0.600 CB 1.516 41 residues pruned to eliminate duplicates Z: 41 18.622 1.967 0.664 0.395 0.825 0.525 CB 1.217 41 residues pruned to eliminate duplicates Z: 11 12.550 2.026 0.543 0.390 0.900 0.700 CA 1.585 11 residues pruned to eliminate duplicates Z: 26 20.605 1.933 0.500 0.524 0.920 0.560 CB 1.507 26 residues pruned to eliminate duplicates Z: 11 11.002 1.946 0.332 0.527 0.900 0.400 CA 1.451 11 residues pruned to eliminate duplicates Z: 36 36.824 2.112 0.732 0.588 1.000 0.714 CB 1.565 36 residues pruned to eliminate duplicates Z: 120 59.173 2.073 0.820 0.588 0.966 0.613 CB 1.367 120 residues pruned to eliminate duplicates Z: 35 40.897 2.218 0.774 0.603 1.000 0.618 CB 1.616 35 residues pruned to eliminate duplicates Z: 35 40.901 2.219 0.794 0.606 1.000 0.794 CB 1.594 35 residues pruned to eliminate duplicates Z: 35 41.658 2.219 0.821 0.610 0.971 0.794 CB 1.640 35 residues pruned to eliminate duplicates Z: 36 39.131 2.185 0.752 0.604 1.000 0.800 CB 1.565 36 residues pruned to eliminate duplicates Z: 41 31.986 2.043 0.752 0.564 0.900 0.550 CB 1.476 41 residues pruned to eliminate duplicates Z: 33 40.355 2.234 0.787 0.641 1.000 0.688 CB 1.567 33 residues pruned to eliminate duplicates Z: 59 36.884 2.052 0.647 0.520 0.948 0.638 CB 1.481 59 residues pruned to eliminate duplicates Z: 35 36.963 2.210 0.803 0.577 0.941 0.824 CB 1.570 35 residues pruned to eliminate duplicates Z: 41 33.386 2.110 0.744 0.514 0.925 0.575 CB 1.529 41 residues pruned to eliminate duplicates Z: 35 41.000 2.218 0.871 0.597 1.000 0.794 CB 1.544 35 residues pruned to eliminate duplicates Z: 35 37.733 2.218 0.817 0.566 0.941 0.706 CB 1.601 35 residues pruned to eliminate duplicates Z: 35 39.343 2.211 0.786 0.598 0.971 0.794 CB 1.603 35 residues pruned to eliminate duplicates Z: 55 38.112 2.122 0.607 0.552 0.926 0.667 CB 1.562 55 residues pruned to eliminate duplicates Z: 37 39.983 2.143 0.847 0.591 1.000 0.667 CB 1.543 37 residues pruned to eliminate duplicates Z: 31 39.931 2.225 0.831 0.599 1.000 0.600 CB 1.629 31 residues pruned to eliminate duplicates Z: 58 36.824 2.086 0.678 0.522 0.912 0.667 CB 1.494 58 residues pruned to eliminate duplicates Z: 103 55.865 2.095 0.828 0.580 0.961 0.637 CB 1.392 103 residues pruned to eliminate duplicates Z: 37 40.449 2.179 0.899 0.599 0.972 0.722 CB 1.524 37 residues pruned to eliminate duplicates Z: 36 36.193 2.180 0.876 0.572 0.943 0.714 CB 1.481 36 residues pruned to eliminate duplicates Z: 36 41.372 2.167 0.912 0.591 0.971 0.743 CB 1.592 36 residues pruned to eliminate duplicates Z: 36 35.143 2.165 0.710 0.563 0.943 0.743 CB 1.601 36 residues pruned to eliminate duplicates Z: 36 38.481 2.160 0.838 0.604 0.914 0.714 CB 1.623 36 residues pruned to eliminate duplicates Z: 35 40.078 2.178 0.884 0.593 0.971 0.647 CB 1.578 35 residues pruned to eliminate duplicates Z: 39 32.595 2.111 0.645 0.542 0.974 0.579 CB 1.501 39 residues pruned to eliminate duplicates Z: 56 37.870 2.169 0.723 0.536 0.873 0.691 CB 1.511 56 residues pruned to eliminate duplicates Z: 36 37.648 2.186 0.732 0.598 0.971 0.800 CB 1.576 36 residues pruned to eliminate duplicates Z: 35 40.404 2.202 0.743 0.630 1.000 0.706 CB 1.598 35 residues pruned to eliminate duplicates Z: 37 32.929 2.150 0.684 0.592 0.889 0.667 CB 1.561 37 residues pruned to eliminate duplicates Z: 11 10.456 1.785 0.403 0.741 1.000 0.700 CB 1.063 11 residues pruned to eliminate duplicates Z: 11 9.722 1.784 0.477 0.723 0.900 0.700 CB 1.061 10 residues pruned to eliminate duplicates Z: 10 11.190 1.818 0.548 0.818 1.000 0.778 CB 1.005 10 residues pruned to eliminate duplicates Z: 14 7.246 1.651 0.314 0.565 0.923 0.385 CB 0.942 14 residues pruned to eliminate duplicates Z: 18 7.574 1.736 0.442 0.483 0.824 0.706 CB 0.907 15 residues pruned to eliminate duplicates Z: 11 11.725 1.771 0.704 0.841 1.000 0.700 CB 0.916 11 residues pruned to eliminate duplicates Z: 16 10.327 1.764 0.344 0.566 1.000 0.667 CB 1.055 15 residues pruned to eliminate duplicates Z: 11 12.349 1.757 0.711 0.842 1.000 0.700 CB 0.968 11 residues pruned to eliminate duplicates Z: 16 9.414 1.616 0.489 0.624 0.867 0.600 CB 1.037 14 residues pruned to eliminate duplicates Z: 20 35.655 2.138 0.861 0.920 1.000 0.842 CB 1.448 19 residues pruned to eliminate duplicates Z: 18 36.869 2.207 0.926 0.938 1.000 0.882 CB 1.463 18 residues pruned to eliminate duplicates Z: 29 29.888 2.079 0.746 0.726 0.929 0.821 CB 1.367 29 residues pruned to eliminate duplicates Z: 66 36.981 2.050 0.680 0.574 0.892 0.600 CB 1.390 66 residues pruned to eliminate duplicates Z: 69 42.600 2.086 0.779 0.603 0.912 0.662 CB 1.384 69 residues pruned to eliminate duplicates Z: 69 45.138 2.109 0.672 0.610 0.941 0.721 CB 1.486 69 residues pruned to eliminate duplicates Z: 58 39.287 2.087 0.858 0.598 0.877 0.702 CB 1.393 58 residues pruned to eliminate duplicates Z: 35 34.726 2.062 0.884 0.671 0.971 0.618 CB 1.349 35 residues pruned to eliminate duplicates Z: 36 32.607 2.067 0.798 0.674 0.943 0.657 CB 1.340 36 residues pruned to eliminate duplicates Z: 48 36.866 2.103 0.830 0.630 0.894 0.766 CB 1.384 48 residues pruned to eliminate duplicates Z: 27 35.188 2.119 0.988 0.763 0.962 0.769 CB 1.350 27 residues pruned to eliminate duplicates Z: 26 33.345 2.160 0.873 0.784 0.920 0.760 CB 1.395 26 residues pruned to eliminate duplicates Z: 27 33.476 2.143 0.846 0.794 0.962 0.692 CB 1.334 27 residues pruned to eliminate duplicates Z: 66 43.515 2.092 0.790 0.608 0.908 0.600 CB 1.433 66 residues pruned to eliminate duplicates Z: 49 36.885 2.101 0.821 0.631 0.938 0.688 CB 1.312 49 residues pruned to eliminate duplicates Z: 75 47.220 2.126 0.683 0.629 0.959 0.635 CB 1.416 75 residues pruned to eliminate duplicates Z: 27 33.662 2.136 0.844 0.790 0.923 0.846 CB 1.408 27 residues pruned to eliminate duplicates Z: 37 33.520 2.039 0.830 0.683 0.972 0.694 CB 1.302 37 residues pruned to eliminate duplicates Z: 36 35.326 2.080 0.823 0.713 0.914 0.771 CB 1.420 36 residues pruned to eliminate duplicates Z: 26 36.474 2.150 0.933 0.792 1.000 0.800 CB 1.358 26 residues pruned to eliminate duplicates Z: 27 35.994 2.127 0.939 0.803 1.000 0.808 CB 1.314 27 residues pruned to eliminate duplicates Z: 73 39.733 2.078 0.657 0.581 0.917 0.625 CB 1.372 73 residues pruned to eliminate duplicates Z: 66 44.659 2.124 0.716 0.607 0.923 0.646 CB 1.488 67 residues pruned to eliminate duplicates Z: 6 5.099 1.710 0.641 0.249 0.800 0.400 CA 1.355 6 residues pruned to eliminate duplicates Z: 51 35.756 2.082 0.719 0.605 0.940 0.680 CB 1.360 51 residues pruned to eliminate duplicates Z: 40 26.004 2.042 0.673 0.478 0.846 0.590 CB 1.473 40 residues pruned to eliminate duplicates Z: 54 40.986 2.132 0.811 0.597 0.943 0.623 CB 1.409 54 residues pruned to eliminate duplicates Z: 21 20.812 2.075 0.747 0.447 0.900 0.650 CB 1.506 21 residues pruned to eliminate duplicates Z: 65 45.667 2.124 0.787 0.595 0.953 0.578 CB 1.441 65 residues pruned to eliminate duplicates Z: 70 41.237 2.124 0.598 0.587 0.928 0.623 CB 1.451 70 residues pruned to eliminate duplicates Z: 68 40.843 2.096 0.672 0.534 0.925 0.627 CB 1.489 68 residues pruned to eliminate duplicates Z: 32 22.201 2.039 0.748 0.398 0.839 0.581 CB 1.485 32 residues pruned to eliminate duplicates Z: 14 19.351 2.166 0.906 0.527 0.923 0.692 CB 1.371 14 residues pruned to eliminate duplicates Z: 50 36.290 2.082 0.829 0.605 0.959 0.653 CB 1.285 50 residues pruned to eliminate duplicates Z: 34 24.549 2.019 0.631 0.504 0.970 0.485 CB 1.333 34 residues pruned to eliminate duplicates Z: 18 26.553 2.210 0.770 0.540 1.000 0.765 CB 1.583 18 residues pruned to eliminate duplicates Z: 37 27.618 2.062 0.716 0.492 0.917 0.639 CB 1.431 37 residues pruned to eliminate duplicates Z: 109 55.631 2.139 0.699 0.584 0.926 0.630 CB 1.467 109 residues pruned to eliminate duplicates Z: 23 20.549 2.090 0.795 0.396 0.864 0.545 CB 1.509 23 residues pruned to eliminate duplicates Z: 68 44.137 2.136 0.656 0.610 0.910 0.597 CB 1.507 68 residues pruned to eliminate duplicates Z: 38 22.483 2.037 0.450 0.506 0.919 0.649 CB 1.353 38 residues pruned to eliminate duplicates Z: 73 40.688 2.081 0.672 0.591 0.944 0.653 CB 1.337 73 residues pruned to eliminate duplicates Z: 56 43.732 2.126 0.858 0.608 0.964 0.655 CB 1.398 56 residues pruned to eliminate duplicates Z: 16 18.042 2.150 0.324 0.643 0.867 0.733 CB 1.652 16 residues pruned to eliminate duplicates Z: 74 44.394 2.119 0.662 0.596 0.945 0.658 CB 1.424 74 residues pruned to eliminate duplicates Z: 18 17.289 1.838 0.362 0.805 1.000 0.706 CB 1.283 18 residues pruned to eliminate duplicates Z: 45 28.404 1.993 0.615 0.490 0.932 0.523 CB 1.442 45 residues pruned to eliminate duplicates Z: 23 19.047 2.019 0.495 0.623 0.864 0.682 CB 1.387 23 residues pruned to eliminate duplicates Z: 29 21.925 2.035 0.495 0.591 0.857 0.536 CB 1.456 29 residues pruned to eliminate duplicates Z: 75 38.588 2.059 0.565 0.575 0.932 0.622 CB 1.389 75 residues pruned to eliminate duplicates Z: 77 35.756 2.013 0.675 0.568 0.908 0.605 CB 1.254 77 residues pruned to eliminate duplicates Z: 73 43.752 2.080 0.674 0.600 0.917 0.639 CB 1.468 74 residues pruned to eliminate duplicates Z: 15 23.634 2.071 0.506 0.829 1.000 0.714 CB 1.523 15 residues pruned to eliminate duplicates Z: 40 22.871 2.018 0.554 0.497 0.897 0.615 CB 1.305 40 residues pruned to eliminate duplicates Z: 30 21.900 2.001 0.438 0.557 0.897 0.483 CB 1.492 30 residues pruned to eliminate duplicates Z: 24 16.452 1.908 0.473 0.580 0.826 0.739 CB 1.368 24 residues pruned to eliminate duplicates Z: 14 19.523 2.114 0.315 0.745 1.000 0.538 CB 1.564 14 residues pruned to eliminate duplicates Z: 26 15.200 1.912 0.424 0.577 0.880 0.680 CB 1.179 26 residues pruned to eliminate duplicates Z: 59 34.287 2.087 0.579 0.557 0.879 0.569 CB 1.470 59 residues pruned to eliminate duplicates Z: 40 27.114 2.056 0.554 0.524 0.923 0.513 CB 1.438 40 residues pruned to eliminate duplicates Z: 28 17.005 1.913 0.558 0.529 0.778 0.407 CB 1.371 28 residues pruned to eliminate duplicates Z: 9 5.897 1.946 0.754 0.295 0.750 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 59 36.832 2.066 0.586 0.586 0.879 0.569 CB 1.545 59 residues pruned to eliminate duplicates Z: 41 38.294 2.153 0.768 0.565 0.925 0.575 CB 1.614 41 residues pruned to eliminate duplicates Z: 55 36.421 2.123 0.606 0.537 0.889 0.667 CB 1.577 55 residues pruned to eliminate duplicates Z: 13 10.788 1.952 0.715 0.404 0.667 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 42 34.952 2.141 0.739 0.539 0.902 0.634 CB 1.564 42 residues pruned to eliminate duplicates Z: 36 29.663 2.127 0.552 0.547 0.914 0.571 CB 1.586 36 residues pruned to eliminate duplicates Z: 36 34.425 2.194 0.701 0.573 0.886 0.686 CB 1.641 36 residues pruned to eliminate duplicates Z: 37 36.440 2.151 0.780 0.554 0.917 0.583 CB 1.641 38 residues pruned to eliminate duplicates Z: 21 38.247 2.290 0.636 0.779 1.000 0.850 CA 1.785 21 residues pruned to eliminate duplicates Z: 108 51.686 2.106 0.663 0.559 0.907 0.636 CB 1.486 106 residues pruned to eliminate duplicates Z: 16 39.145 2.332 0.975 0.842 0.933 0.867 CB 1.752 16 residues pruned to eliminate duplicates Z: 42 35.979 2.120 0.859 0.561 0.927 0.561 CB 1.449 42 residues pruned to eliminate duplicates Z: 37 35.715 2.160 0.699 0.573 0.972 0.556 CB 1.555 37 residues pruned to eliminate duplicates Z: 75 42.635 2.080 0.701 0.538 0.905 0.514 CB 1.490 75 residues pruned to eliminate duplicates Z: 35 38.323 2.178 0.810 0.619 0.941 0.647 CB 1.583 35 residues pruned to eliminate duplicates Z: 109 54.581 2.116 0.705 0.578 0.944 0.620 CB 1.430 109 residues pruned to eliminate duplicates Z: 41 35.723 2.087 0.759 0.560 0.975 0.575 CB 1.489 41 residues pruned to eliminate duplicates Z: 35 37.762 2.179 0.823 0.605 0.941 0.647 CB 1.567 35 residues pruned to eliminate duplicates Z: 35 39.339 2.199 0.817 0.602 0.941 0.618 CB 1.628 35 residues pruned to eliminate duplicates Z: 36 38.990 2.185 0.758 0.584 1.000 0.600 CB 1.583 36 residues pruned to eliminate duplicates Z: 36 37.394 2.163 0.808 0.594 0.914 0.600 CB 1.616 36 residues pruned to eliminate duplicates Z: 36 45.256 2.182 0.941 0.608 1.000 0.657 CB 1.630 36 residues pruned to eliminate duplicates Z: 19 49.991 2.322 1.196 0.849 0.944 0.667 CA 1.814 19 residues pruned to eliminate duplicates Z: 36 41.875 2.185 0.825 0.588 1.000 0.629 CB 1.631 36 residues pruned to eliminate duplicates Z: 36 40.257 2.161 0.953 0.578 0.943 0.571 CB 1.586 36 residues pruned to eliminate duplicates Z: 36 40.666 2.168 0.842 0.574 1.000 0.543 CB 1.602 36 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 113 B: 12 C: 111 CC for partial structure against native data = 46.41 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.398, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1401 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 337 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 21.420 1.964 0.341 0.808 1.000 0.688 CB 1.555 B: 21 29.674 2.003 0.832 0.907 0.950 0.800 CB 1.353 C: 19 40.376 2.299 0.641 0.890 1.000 0.833 CB 1.815 D: 18 42.772 2.338 0.754 0.867 1.000 0.765 CB 1.851 18 residues pruned to eliminate duplicates E: 19 35.910 2.219 0.749 0.818 0.944 0.722 CB 1.751 F: 19 43.790 2.311 0.806 0.851 1.000 0.778 CA 1.832 19 residues pruned to eliminate duplicates G: 17 43.813 2.352 0.931 0.859 0.938 0.812 CB 1.892 17 residues pruned to eliminate duplicates H: 17 38.454 2.339 0.864 0.828 0.875 0.750 CB 1.897 17 residues pruned to eliminate duplicates I: 110 55.115 2.095 0.624 0.580 0.982 0.633 CB 1.463 55 residues pruned to eliminate duplicates J: 19 41.849 2.246 0.873 0.855 1.000 0.944 CB 1.730 19 residues pruned to eliminate duplicates K: 19 39.425 2.283 0.747 0.841 0.944 0.833 CB 1.839 19 residues pruned to eliminate duplicates L: 59 36.463 2.056 0.804 0.553 0.914 0.655 CB 1.341 M: 19 34.801 2.223 0.601 0.849 1.000 0.833 CA 1.708 19 residues pruned to eliminate duplicates N: 19 46.997 2.262 0.938 0.869 1.000 0.778 CA 1.846 19 residues pruned to eliminate duplicates O: 18 40.525 2.263 0.803 0.867 1.000 0.706 CB 1.762 18 residues pruned to eliminate duplicates P: 17 32.998 2.162 1.012 0.945 0.938 0.625 CB 1.400 17 residues pruned to eliminate duplicates Q: 28 19.592 2.067 0.553 0.412 0.889 0.630 CB 1.449 28 residues pruned to eliminate duplicates R: 18 50.775 2.341 1.051 0.885 1.000 0.765 CB 1.853 24 residues pruned to eliminate duplicates S: 18 44.314 2.307 0.871 0.866 1.000 0.941 CA 1.822 18 residues pruned to eliminate duplicates T: 18 42.566 2.269 0.951 0.865 1.000 0.647 CB 1.709 18 residues pruned to eliminate duplicates U: 19 38.572 2.203 0.813 0.829 1.000 0.667 CB 1.713 18 residues pruned to eliminate duplicates V: 57 38.718 2.090 0.830 0.579 0.964 0.643 CB 1.300 59 residues pruned to eliminate duplicates W: 15 23.142 2.068 0.451 0.801 1.000 0.571 CB 1.585 15 residues pruned to eliminate duplicates X: 20 39.289 2.162 0.854 0.828 1.000 0.789 CA 1.693 20 residues pruned to eliminate duplicates Y: 18 34.309 2.097 1.038 0.939 1.000 0.647 CB 1.353 19 residues pruned to eliminate duplicates Z: 37 32.832 2.005 0.881 0.650 0.944 0.583 CB 1.336 36 residues pruned to eliminate duplicates Z: 17 37.097 2.342 0.674 0.846 0.938 0.875 CB 1.875 17 residues pruned to eliminate duplicates Z: 36 37.928 2.194 0.584 0.593 1.000 0.514 CB 1.688 36 residues pruned to eliminate duplicates Z: 18 34.478 2.226 0.675 0.819 1.000 0.824 CB 1.701 18 residues pruned to eliminate duplicates Z: 16 42.781 2.313 0.896 0.845 1.000 0.867 CB 1.874 16 residues pruned to eliminate duplicates Z: 18 51.659 2.343 1.056 0.906 1.000 0.882 CB 1.850 18 residues pruned to eliminate duplicates Z: 18 46.342 2.343 0.852 0.880 1.000 0.882 CB 1.877 18 residues pruned to eliminate duplicates Z: 19 40.827 2.229 0.917 0.801 1.000 0.611 CB 1.730 20 residues pruned to eliminate duplicates Z: 15 20.106 2.098 0.420 0.814 0.929 0.786 CB 1.479 15 residues pruned to eliminate duplicates Z: 18 45.326 2.341 0.840 0.873 1.000 0.765 CB 1.859 18 residues pruned to eliminate duplicates Z: 18 42.235 2.333 0.723 0.880 1.000 1.000 CB 1.847 18 residues pruned to eliminate duplicates Z: 19 30.401 2.047 0.938 0.876 0.944 0.556 CB 1.390 19 residues pruned to eliminate duplicates Z: 16 21.304 2.016 0.801 0.830 0.933 0.600 CB 1.221 Z: 11 21.840 2.190 0.571 0.786 0.900 0.700 CA 1.734 11 residues pruned to eliminate duplicates Z: 18 38.707 2.280 0.845 0.873 0.941 0.765 CB 1.728 18 residues pruned to eliminate duplicates Z: 16 21.009 2.013 0.691 0.853 1.000 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 18 27.746 2.079 0.829 0.903 0.941 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 36 37.035 2.207 0.558 0.613 0.971 0.600 CB 1.684 36 residues pruned to eliminate duplicates Z: 16 20.761 2.004 0.395 0.808 0.933 0.733 CB 1.569 16 residues pruned to eliminate duplicates Z: 15 26.519 2.054 0.551 0.845 1.000 0.857 CB 1.654 15 residues pruned to eliminate duplicates Z: 36 34.023 2.180 0.625 0.579 0.943 0.686 CB 1.595 36 residues pruned to eliminate duplicates Z: 35 35.853 2.127 0.690 0.579 1.000 0.706 CB 1.585 19 residues pruned to eliminate duplicates Z: 18 39.232 2.252 0.875 0.872 0.941 0.941 CB 1.744 24 residues pruned to eliminate duplicates Z: 19 38.398 2.226 0.856 0.833 1.000 0.722 CB 1.644 19 residues pruned to eliminate duplicates Z: 18 42.693 2.277 0.873 0.856 1.000 0.824 CB 1.791 18 residues pruned to eliminate duplicates Z: 37 32.049 2.085 0.664 0.548 0.917 0.694 CB 1.603 37 residues pruned to eliminate duplicates Z: 27 17.017 1.980 0.584 0.452 0.885 0.577 CB 1.263 27 residues pruned to eliminate duplicates Z: 19 31.592 2.036 0.977 0.931 0.944 0.833 CB 1.368 19 residues pruned to eliminate duplicates Z: 18 34.227 2.174 0.872 0.948 1.000 0.882 CB 1.408 21 residues pruned to eliminate duplicates Z: 16 18.615 2.025 0.666 0.849 0.933 0.533 CB 1.132 16 residues pruned to eliminate duplicates Z: 34 18.599 2.034 0.540 0.458 0.818 0.455 CB 1.318 34 residues pruned to eliminate duplicates Z: 30 39.696 2.231 0.641 0.690 1.000 0.655 CB 1.692 30 residues pruned to eliminate duplicates Z: 19 38.842 2.214 0.849 0.847 0.944 0.722 CB 1.758 19 residues pruned to eliminate duplicates Z: 19 39.485 2.218 0.862 0.858 1.000 0.833 CB 1.659 19 residues pruned to eliminate duplicates Z: 6 3.857 1.423 0.494 0.669 0.600 0.200 O 1.157 6 residues pruned to eliminate duplicates Z: 16 21.264 2.000 0.718 0.798 0.933 0.600 CB 1.319 16 residues pruned to eliminate duplicates Z: 18 32.258 2.210 0.760 0.881 1.000 0.765 CB 1.456 18 residues pruned to eliminate duplicates Z: 17 33.557 2.170 0.868 0.922 1.000 0.625 CB 1.456 17 residues pruned to eliminate duplicates Z: 16 16.710 1.991 0.539 0.839 0.933 0.467 CB 1.127 16 residues pruned to eliminate duplicates Z: 14 21.012 2.118 0.646 0.812 0.923 0.615 CB 1.380 14 residues pruned to eliminate duplicates Z: 18 45.527 2.245 1.060 0.858 1.000 0.824 CB 1.758 18 residues pruned to eliminate duplicates Z: 19 29.887 2.130 0.734 0.935 0.944 0.722 CB 1.407 18 residues pruned to eliminate duplicates Z: 74 38.650 2.062 0.625 0.570 0.918 0.562 CB 1.375 74 residues pruned to eliminate duplicates Z: 6 8.834 1.573 0.763 0.762 1.000 0.600 CB 1.129 6 residues pruned to eliminate duplicates Z: 15 21.509 2.097 0.450 0.802 0.929 0.500 CB 1.564 15 residues pruned to eliminate duplicates Z: 15 16.887 2.043 0.465 0.787 0.929 0.429 CB 1.262 15 residues pruned to eliminate duplicates Z: 94 47.661 2.068 0.761 0.547 0.946 0.688 CB 1.370 86 residues pruned to eliminate duplicates Z: 34 20.475 2.114 0.662 0.419 0.848 0.545 CB 1.301 34 residues pruned to eliminate duplicates Z: 39 33.148 2.091 0.731 0.655 0.974 0.684 CB 1.322 41 residues pruned to eliminate duplicates Z: 17 38.477 2.252 0.815 0.932 0.938 0.812 CB 1.752 17 residues pruned to eliminate duplicates Z: 18 35.154 2.096 1.019 0.956 1.000 0.882 CB 1.384 18 residues pruned to eliminate duplicates Z: 17 30.123 2.103 0.830 0.913 1.000 0.875 CB 1.385 17 residues pruned to eliminate duplicates Z: 20 33.590 2.152 0.864 0.809 0.895 0.789 CB 1.639 20 residues pruned to eliminate duplicates Z: 76 33.559 1.998 0.621 0.518 0.880 0.573 CB 1.336 76 residues pruned to eliminate duplicates Z: 19 33.310 2.086 0.890 0.932 1.000 0.778 CB 1.390 19 residues pruned to eliminate duplicates Z: 56 43.064 2.106 0.856 0.598 0.964 0.636 CB 1.404 56 residues pruned to eliminate duplicates Z: 14 18.635 2.080 0.420 0.787 0.846 0.615 CB 1.607 14 residues pruned to eliminate duplicates Z: 16 20.902 2.018 0.863 0.836 0.933 0.667 CB 1.151 16 residues pruned to eliminate duplicates Z: 18 17.554 1.880 0.611 0.798 0.941 0.647 CB 1.151 18 residues pruned to eliminate duplicates Z: 37 25.348 2.091 0.714 0.468 0.861 0.528 CB 1.414 37 residues pruned to eliminate duplicates Z: 18 36.808 2.085 1.150 0.950 1.000 0.824 CB 1.374 18 residues pruned to eliminate duplicates Z: 68 38.347 2.044 0.825 0.586 0.925 0.597 CB 1.250 57 residues pruned to eliminate duplicates Z: 45 37.805 2.099 0.821 0.613 0.977 0.614 CB 1.371 44 residues pruned to eliminate duplicates Z: 37 34.380 2.198 0.603 0.570 0.917 0.611 CB 1.658 31 residues pruned to eliminate duplicates Z: 21 16.635 2.186 0.501 0.435 0.900 0.500 CB 1.348 21 residues pruned to eliminate duplicates Z: 50 29.552 2.027 0.701 0.573 0.898 0.571 CB 1.272 50 residues pruned to eliminate duplicates Z: 19 33.403 2.036 0.899 0.927 1.000 0.833 CB 1.426 19 residues pruned to eliminate duplicates Z: 48 33.818 2.034 0.762 0.596 1.000 0.617 CB 1.256 48 residues pruned to eliminate duplicates Z: 18 39.279 2.279 0.757 0.846 1.000 0.824 CB 1.768 18 residues pruned to eliminate duplicates Z: 19 25.489 1.959 0.545 0.922 1.000 1.000 CB 1.396 19 residues pruned to eliminate duplicates Z: 19 32.430 2.043 0.903 0.945 1.000 0.778 CB 1.361 19 residues pruned to eliminate duplicates Z: 37 33.733 2.060 0.719 0.588 0.972 0.806 CB 1.502 37 residues pruned to eliminate duplicates Z: 18 28.119 2.149 0.657 0.946 0.941 0.882 CB 1.408 17 residues pruned to eliminate duplicates Z: 6 3.223 1.617 0.666 0.466 0.800 0.600 CB 0.692 6 residues pruned to eliminate duplicates Z: 15 44.364 2.404 0.853 0.929 1.000 0.929 CB 1.863 15 residues pruned to eliminate duplicates Z: 45 25.588 2.047 0.648 0.439 0.886 0.568 CB 1.374 45 residues pruned to eliminate duplicates Z: 37 30.300 2.155 0.620 0.591 0.889 0.639 CB 1.491 37 residues pruned to eliminate duplicates Z: 8 9.949 1.883 0.589 0.540 0.857 0.857 CA 1.411 8 residues pruned to eliminate duplicates Z: 20 33.572 2.123 0.927 0.929 0.947 0.842 CB 1.390 20 residues pruned to eliminate duplicates Z: 58 33.783 2.073 0.678 0.551 0.877 0.684 CB 1.395 58 residues pruned to eliminate duplicates Z: 118 46.037 2.020 0.699 0.542 0.906 0.641 CB 1.313 121 residues pruned to eliminate duplicates Z: 19 34.783 2.028 1.111 0.936 1.000 0.889 CB 1.334 19 residues pruned to eliminate duplicates Z: 24 30.830 2.029 0.806 0.843 0.957 0.565 CB 1.365 23 residues pruned to eliminate duplicates Z: 79 38.959 2.067 0.692 0.569 0.897 0.615 CB 1.315 79 residues pruned to eliminate duplicates Z: 10 4.702 1.629 0.434 0.345 0.778 0.556 CB 1.021 10 residues pruned to eliminate duplicates Z: 40 32.742 2.084 0.724 0.530 0.923 0.744 CB 1.534 39 residues pruned to eliminate duplicates Z: 20 32.302 2.050 0.948 0.923 0.947 0.789 CB 1.376 20 residues pruned to eliminate duplicates Z: 22 27.081 2.128 0.550 0.856 0.952 0.810 CB 1.387 22 residues pruned to eliminate duplicates Z: 6 8.133 1.902 0.691 0.617 0.800 0.800 CB 1.266 Z: 16 16.057 1.852 0.450 0.792 0.867 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 9 8.077 1.950 0.233 0.459 0.875 0.500 CA 1.416 9 residues pruned to eliminate duplicates Z: 66 33.247 2.019 0.756 0.574 0.923 0.569 CB 1.173 66 residues pruned to eliminate duplicates Z: 22 23.954 2.065 0.461 0.843 0.952 0.714 CB 1.354 22 residues pruned to eliminate duplicates Z: 35 40.002 2.235 0.646 0.611 0.971 0.559 CB 1.729 35 residues pruned to eliminate duplicates Z: 6 5.124 1.906 -0.224 0.846 0.800 0.800 CA 1.438 6 residues pruned to eliminate duplicates Z: 9 9.048 1.663 0.358 0.782 1.000 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 14 18.354 2.119 0.399 0.771 0.846 0.692 CB 1.597 14 residues pruned to eliminate duplicates Z: 10 12.092 1.788 0.557 0.799 1.000 0.889 CB 1.114 Z: 19 30.912 2.024 0.832 0.923 1.000 0.833 CB 1.381 19 residues pruned to eliminate duplicates Z: 9 9.440 1.684 0.168 0.886 1.000 1.000 CB 1.224 9 residues pruned to eliminate duplicates Z: 15 20.202 2.053 0.437 0.785 0.929 0.714 CB 1.533 15 residues pruned to eliminate duplicates Z: 18 47.123 2.321 0.894 0.897 1.000 0.941 CA 1.861 24 residues pruned to eliminate duplicates Z: 19 45.145 2.290 0.857 0.874 1.000 0.778 CB 1.822 19 residues pruned to eliminate duplicates Z: 56 36.519 2.097 0.743 0.598 0.945 0.691 CB 1.298 56 residues pruned to eliminate duplicates Z: 18 27.050 2.182 0.672 0.818 1.000 0.824 CB 1.364 18 residues pruned to eliminate duplicates Z: 9 25.828 2.090 1.003 0.912 1.000 0.625 CB 1.545 9 residues pruned to eliminate duplicates Z: 15 7.680 1.734 0.453 0.435 0.714 0.429 CB 1.220 15 residues pruned to eliminate duplicates Z: 60 35.143 2.120 0.566 0.483 0.915 0.576 CB 1.532 60 residues pruned to eliminate duplicates Z: 18 16.083 1.870 0.441 0.783 0.941 0.647 CB 1.199 18 residues pruned to eliminate duplicates Z: 17 8.509 1.770 0.176 0.496 0.938 0.750 CB 1.095 17 residues pruned to eliminate duplicates Z: 9 12.983 1.821 0.794 0.825 1.000 0.875 CB 1.060 10 residues pruned to eliminate duplicates Z: 18 37.058 2.260 0.760 0.827 1.000 0.765 CB 1.703 18 residues pruned to eliminate duplicates Z: 15 19.685 2.079 0.452 0.811 1.000 0.500 CB 1.330 15 residues pruned to eliminate duplicates Z: 18 36.492 2.175 1.069 0.951 1.000 0.882 CB 1.355 18 residues pruned to eliminate duplicates Z: 6 6.263 1.810 0.595 0.530 0.800 0.800 CB 1.177 6 residues pruned to eliminate duplicates Z: 29 21.569 2.067 0.625 0.412 0.893 0.571 CB 1.491 29 residues pruned to eliminate duplicates Z: 18 32.045 2.153 0.771 0.938 1.000 0.765 CB 1.418 18 residues pruned to eliminate duplicates Z: 42 28.340 1.940 0.672 0.526 0.927 0.634 CB 1.434 42 residues pruned to eliminate duplicates Z: 19 23.267 2.098 0.512 0.940 0.944 0.833 CB 1.272 19 residues pruned to eliminate duplicates Z: 22 18.604 1.989 0.386 0.615 0.952 0.429 CB 1.387 22 residues pruned to eliminate duplicates Z: 29 27.995 2.126 0.880 0.449 0.893 0.679 CB 1.562 29 residues pruned to eliminate duplicates Z: 18 35.711 2.104 1.063 0.951 1.000 0.647 CB 1.375 18 residues pruned to eliminate duplicates Z: 48 36.047 2.070 0.759 0.623 0.957 0.617 CB 1.343 48 residues pruned to eliminate duplicates Z: 23 18.055 2.039 0.753 0.396 0.864 0.636 CB 1.393 23 residues pruned to eliminate duplicates Z: 15 15.584 2.021 0.330 0.747 0.857 0.286 CB 1.450 15 residues pruned to eliminate duplicates Z: 10 9.439 1.736 0.607 0.832 0.889 0.889 CB 0.952 10 residues pruned to eliminate duplicates Z: 28 32.535 2.025 0.950 0.797 0.963 0.630 CB 1.270 28 residues pruned to eliminate duplicates Z: 13 12.999 2.018 0.646 0.659 0.750 0.417 CB 1.300 13 residues pruned to eliminate duplicates Z: 61 38.130 2.018 0.764 0.608 0.967 0.783 CB 1.290 59 residues pruned to eliminate duplicates Z: 17 14.175 1.889 0.385 0.816 0.812 0.500 CB 1.267 17 residues pruned to eliminate duplicates Z: 29 29.591 1.964 0.978 0.746 1.000 0.750 CB 1.155 29 residues pruned to eliminate duplicates Z: 14 14.203 2.030 0.193 0.803 0.923 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 12 7.546 1.734 0.268 0.593 0.818 0.727 CB 1.156 12 residues pruned to eliminate duplicates Z: 18 35.858 2.110 1.020 0.938 1.000 0.765 CB 1.419 18 residues pruned to eliminate duplicates Z: 9 12.450 1.825 0.674 0.838 1.000 0.875 CB 1.077 9 residues pruned to eliminate duplicates Z: 21 29.801 1.974 1.023 0.839 1.000 0.700 CB 1.247 21 residues pruned to eliminate duplicates Z: 21 24.394 1.999 0.619 0.851 1.000 0.850 CB 1.247 21 residues pruned to eliminate duplicates Z: 9 8.597 1.811 0.671 0.569 0.875 0.750 CB 1.074 9 residues pruned to eliminate duplicates Z: 16 13.411 1.818 0.618 0.396 1.000 0.600 CB 1.314 16 residues pruned to eliminate duplicates Z: 9 12.122 1.871 0.373 0.836 1.000 1.000 CB 1.249 10 residues pruned to eliminate duplicates Z: 7 10.968 1.968 0.666 0.719 1.000 1.000 CA 1.120 7 residues pruned to eliminate duplicates Z: 10 6.447 1.598 0.931 0.214 0.778 0.222 CB 1.254 Z: 8 11.456 2.110 0.502 0.729 0.857 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 18 17.264 1.867 0.430 0.784 0.941 0.471 CB 1.298 18 residues pruned to eliminate duplicates Z: 18 32.398 2.179 0.728 0.947 1.000 0.941 CB 1.443 18 residues pruned to eliminate duplicates Z: 27 30.352 2.042 0.853 0.784 0.923 0.692 CB 1.327 27 residues pruned to eliminate duplicates Z: 73 34.182 2.036 0.695 0.581 0.875 0.542 CB 1.234 73 residues pruned to eliminate duplicates Z: 20 19.501 2.032 0.713 0.503 0.947 0.737 CB 1.353 20 residues pruned to eliminate duplicates Z: 18 34.974 2.152 1.090 0.932 1.000 0.471 CB 1.317 18 residues pruned to eliminate duplicates Z: 7 2.381 1.681 0.078 0.257 0.833 0.500 CB 0.851 Z: 58 40.097 2.068 0.778 0.575 1.000 0.702 CB 1.344 58 residues pruned to eliminate duplicates Z: 9 9.119 2.037 0.936 0.447 0.625 0.500 CB 1.382 9 residues pruned to eliminate duplicates Z: 42 32.553 2.105 0.541 0.558 0.951 0.634 CB 1.558 42 residues pruned to eliminate duplicates Z: 17 23.295 1.943 0.485 0.828 1.000 0.688 CB 1.519 17 residues pruned to eliminate duplicates Z: 7 10.105 1.829 0.555 0.473 1.000 0.500 CA 1.491 7 residues pruned to eliminate duplicates Z: 15 17.696 1.989 0.705 0.809 0.786 0.500 CB 1.357 15 residues pruned to eliminate duplicates 6 1.772 1.266 -0.226 0.663 0.800 0.800 C 0.869 ? Z: 36 20.537 2.095 0.555 0.545 0.771 0.486 CB 1.322 36 residues pruned to eliminate duplicates Z: 7 7.389 1.757 0.119 0.853 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 60 37.669 2.048 0.709 0.530 0.932 0.644 CB 1.459 60 residues pruned to eliminate duplicates Z: 9 7.291 1.793 0.299 0.843 0.875 0.750 CB 0.942 9 residues pruned to eliminate duplicates Z: 10 8.413 1.699 0.446 0.787 0.889 0.556 CB 0.998 10 residues pruned to eliminate duplicates Z: 7 5.392 1.739 0.367 0.672 0.833 0.833 CB 0.948 7 residues pruned to eliminate duplicates Z: 13 15.560 2.085 0.373 0.783 0.833 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 10 11.552 1.814 0.619 0.808 0.889 0.889 CB 1.128 10 residues pruned to eliminate duplicates Z: 34 36.437 2.206 0.504 0.603 1.000 0.667 CB 1.733 34 residues pruned to eliminate duplicates Z: 9 12.718 1.765 0.719 0.791 1.000 0.750 CB 1.149 10 residues pruned to eliminate duplicates Z: 9 2.494 1.234 0.383 0.204 0.750 0.250 CB 0.978 Z: 15 19.079 1.999 0.515 0.785 0.929 0.571 CB 1.411 15 residues pruned to eliminate duplicates Z: 18 17.150 2.082 0.440 0.533 0.882 0.588 CB 1.522 18 residues pruned to eliminate duplicates Z: 10 19.175 1.982 0.959 0.902 0.889 0.333 CB 1.320 10 residues pruned to eliminate duplicates Z: 6 2.308 1.335 0.404 0.294 0.600 0.400 C 1.156 6 residues pruned to eliminate duplicates Z: 7 7.797 1.693 0.249 0.890 1.000 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 29 30.277 2.030 0.873 0.754 0.964 0.714 CB 1.244 29 residues pruned to eliminate duplicates Z: 9 12.930 1.912 0.555 0.820 1.000 0.875 CB 1.165 9 residues pruned to eliminate duplicates Z: 34 27.416 2.004 0.718 0.676 0.939 0.758 CB 1.254 34 residues pruned to eliminate duplicates Z: 49 28.968 2.020 0.632 0.543 0.854 0.583 CB 1.423 49 residues pruned to eliminate duplicates Z: 6 2.103 1.439 0.403 0.299 0.600 0.600 N 0.973 6 residues pruned to eliminate duplicates Z: 9 9.951 1.776 0.465 0.849 0.875 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 20 29.450 1.951 0.796 0.913 1.000 0.947 CB 1.365 20 residues pruned to eliminate duplicates Z: 39 30.168 1.933 0.967 0.721 0.947 0.658 CB 1.112 39 residues pruned to eliminate duplicates Z: 35 31.397 2.032 0.743 0.668 0.971 0.765 CB 1.341 35 residues pruned to eliminate duplicates Z: 7 3.308 1.701 0.848 0.521 0.667 0.500 CB 0.631 Z: 29 30.074 2.138 0.587 0.619 0.964 0.750 CB 1.552 29 residues pruned to eliminate duplicates 6 1.569 1.225 0.649 0.329 0.800 0.600 CB 0.524 ? Z: 28 32.654 2.046 0.813 0.741 1.000 0.778 CB 1.365 28 residues pruned to eliminate duplicates Z: 11 12.137 1.777 0.559 0.821 1.000 0.900 CB 1.048 11 residues pruned to eliminate duplicates Z: 13 5.255 1.814 0.415 0.274 0.583 0.417 CB 1.308 Z: 9 11.700 1.912 0.466 0.818 1.000 0.875 CB 1.119 9 residues pruned to eliminate duplicates Z: 31 7.421 1.684 0.339 0.244 0.767 0.400 CB 1.053 31 residues pruned to eliminate duplicates Z: 18 34.655 2.143 1.130 0.921 1.000 0.647 CB 1.296 18 residues pruned to eliminate duplicates Z: 10 5.612 1.590 0.603 0.599 0.778 0.556 N 0.859 11 residues pruned to eliminate duplicates Z: 9 8.309 1.718 0.469 0.809 0.875 0.625 CB 1.016 9 residues pruned to eliminate duplicates Z: 36 35.251 2.145 0.721 0.579 0.971 0.743 CB 1.540 50 residues pruned to eliminate duplicates Z: 18 27.639 2.180 0.597 0.845 0.941 0.706 CB 1.522 18 residues pruned to eliminate duplicates Z: 28 36.653 2.096 0.905 0.629 0.963 0.815 CB 1.625 28 residues pruned to eliminate duplicates Z: 9 14.511 1.900 0.939 0.523 0.875 0.625 CA 1.555 9 residues pruned to eliminate duplicates Z: 23 19.323 1.833 0.794 0.491 0.864 0.682 CB 1.463 23 residues pruned to eliminate duplicates Z: 6 6.704 1.683 0.476 0.840 1.000 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 35 34.900 2.157 0.632 0.608 0.971 0.706 CB 1.580 35 residues pruned to eliminate duplicates Z: 82 45.794 2.145 0.612 0.560 0.889 0.556 CB 1.561 82 residues pruned to eliminate duplicates Z: 8 3.660 1.514 0.465 0.306 0.714 0.429 CA 1.084 8 residues pruned to eliminate duplicates Z: 10 9.072 1.791 0.651 0.808 0.778 0.667 CB 1.005 10 residues pruned to eliminate duplicates Z: 16 11.771 1.771 0.622 0.384 0.867 0.600 CB 1.381 16 residues pruned to eliminate duplicates Z: 8 4.343 1.541 0.298 0.440 1.000 0.571 CB 0.873 Z: 14 19.922 2.105 0.436 0.834 1.000 0.846 CB 1.371 14 residues pruned to eliminate duplicates Z: 36 39.245 2.184 0.583 0.640 1.000 0.743 CB 1.682 36 residues pruned to eliminate duplicates Z: 19 33.469 2.032 1.040 0.948 1.000 0.722 CB 1.314 19 residues pruned to eliminate duplicates 8 1.934 1.523 0.039 0.367 0.571 0.429 CB 0.933 ? Z: 48 23.344 2.008 0.544 0.463 0.830 0.362 CB 1.375 48 residues pruned to eliminate duplicates Z: 17 15.485 1.884 0.696 0.555 0.812 0.500 CB 1.414 17 residues pruned to eliminate duplicates Z: 18 40.415 2.227 0.893 0.858 0.941 0.824 CB 1.819 24 residues pruned to eliminate duplicates Z: 27 26.565 2.004 0.813 0.686 0.962 0.462 CB 1.258 36 residues pruned to eliminate duplicates Z: 25 19.456 1.970 0.694 0.497 0.917 0.750 CB 1.303 25 residues pruned to eliminate duplicates Z: 17 18.742 1.894 0.622 0.796 0.938 0.438 CB 1.255 17 residues pruned to eliminate duplicates Z: 42 25.724 2.068 0.483 0.494 0.902 0.561 CB 1.459 42 residues pruned to eliminate duplicates Z: 29 21.678 2.128 0.604 0.449 0.893 0.500 CB 1.417 29 residues pruned to eliminate duplicates Z: 14 21.419 2.058 0.629 0.658 1.000 0.692 CB 1.531 14 residues pruned to eliminate duplicates Z: 68 34.171 2.040 0.561 0.508 0.851 0.612 CB 1.529 53 residues pruned to eliminate duplicates Z: 37 22.829 1.841 0.890 0.574 0.889 0.333 CB 1.146 37 residues pruned to eliminate duplicates Z: 8 4.135 1.518 0.265 0.384 0.714 0.429 O 1.288 Z: 53 36.000 2.076 0.652 0.551 0.904 0.673 CB 1.533 53 residues pruned to eliminate duplicates Z: 8 7.524 1.777 0.134 0.848 1.000 0.714 CB 1.047 8 residues pruned to eliminate duplicates Z: 10 4.070 1.694 0.304 0.433 0.667 0.667 CB 0.987 8 residues pruned to eliminate duplicates Z: 9 3.751 1.651 0.303 0.199 0.750 0.500 N 1.176 Using tripeptides from previous cycle as seeds Z: 9 10.337 1.757 0.613 0.798 0.875 0.625 CB 1.135 Z: 10 9.754 1.719 0.773 0.787 0.889 0.556 CB 0.933 9 residues pruned to eliminate duplicates Z: 9 10.911 1.744 0.530 0.805 1.000 0.750 CB 1.108 10 residues pruned to eliminate duplicates Z: 10 14.168 1.747 0.916 0.792 1.000 0.667 CB 1.092 9 residues pruned to eliminate duplicates Z: 8 14.091 1.767 0.921 0.795 1.000 1.000 CB 1.211 8 residues pruned to eliminate duplicates Z: 13 11.143 1.590 0.685 0.715 1.000 0.417 CB 0.988 13 residues pruned to eliminate duplicates Z: 13 7.474 1.673 0.802 0.588 0.750 0.500 CB 0.877 13 residues pruned to eliminate duplicates Z: 15 7.258 1.593 1.041 0.505 0.786 0.714 CB 0.755 15 residues pruned to eliminate duplicates Z: 12 8.240 1.702 0.883 0.621 0.818 0.545 CB 0.845 12 residues pruned to eliminate duplicates Z: 37 20.770 1.863 0.745 0.572 0.944 0.611 CB 1.051 47 residues pruned to eliminate duplicates Z: 39 27.489 1.929 0.824 0.695 0.947 0.658 CB 1.120 28 residues pruned to eliminate duplicates Z: 19 31.102 2.050 0.910 0.884 1.000 0.611 CB 1.353 19 residues pruned to eliminate duplicates Z: 28 27.893 2.022 0.840 0.724 0.963 0.704 CB 1.224 39 residues pruned to eliminate duplicates Z: 19 29.463 2.053 0.880 0.872 0.944 0.667 CB 1.389 19 residues pruned to eliminate duplicates Z: 51 32.637 2.040 0.769 0.590 0.940 0.620 CB 1.248 51 residues pruned to eliminate duplicates Z: 49 32.233 2.030 0.735 0.579 0.938 0.500 CB 1.305 49 residues pruned to eliminate duplicates Z: 26 32.021 2.075 0.964 0.780 0.960 0.760 CB 1.279 28 residues pruned to eliminate duplicates Z: 20 26.551 2.037 0.851 0.832 0.947 0.474 CB 1.280 20 residues pruned to eliminate duplicates Z: 39 29.386 1.954 0.759 0.632 0.921 0.579 CB 1.331 37 residues pruned to eliminate duplicates Z: 20 30.708 2.098 1.007 0.843 0.947 0.737 CB 1.316 20 residues pruned to eliminate duplicates Z: 50 35.976 2.045 0.827 0.609 0.939 0.551 CB 1.321 50 residues pruned to eliminate duplicates Z: 49 32.080 1.932 0.888 0.637 0.938 0.646 CB 1.191 37 residues pruned to eliminate duplicates Z: 19 34.696 2.072 1.096 0.928 0.944 0.556 CB 1.396 19 residues pruned to eliminate duplicates Z: 28 29.079 2.017 0.915 0.755 0.926 0.630 CB 1.247 28 residues pruned to eliminate duplicates Z: 56 33.393 2.101 0.674 0.586 0.873 0.545 CB 1.351 56 residues pruned to eliminate duplicates Z: 28 30.187 2.020 0.965 0.761 0.963 0.630 CB 1.205 28 residues pruned to eliminate duplicates Z: 48 27.030 1.872 0.767 0.581 0.872 0.511 CB 1.265 48 residues pruned to eliminate duplicates Z: 59 34.755 2.001 0.781 0.594 0.966 0.552 CB 1.212 59 residues pruned to eliminate duplicates Z: 50 34.165 2.050 0.807 0.618 0.918 0.551 CB 1.283 50 residues pruned to eliminate duplicates Z: 37 34.606 1.981 0.861 0.683 0.972 0.556 CB 1.360 37 residues pruned to eliminate duplicates Z: 28 31.591 1.993 1.032 0.766 1.000 0.519 CB 1.186 28 residues pruned to eliminate duplicates Z: 28 30.260 2.024 0.907 0.758 1.000 0.667 CB 1.199 28 residues pruned to eliminate duplicates Z: 28 31.799 2.018 0.956 0.780 1.000 0.556 CB 1.211 28 residues pruned to eliminate duplicates Z: 28 31.888 2.003 1.055 0.774 0.963 0.704 CB 1.215 28 residues pruned to eliminate duplicates Z: 62 36.578 1.977 0.804 0.635 0.984 0.623 CB 1.177 63 residues pruned to eliminate duplicates Z: 6 6.163 1.580 0.748 0.470 1.000 0.800 CB 1.030 Z: 6 5.786 1.726 1.248 0.332 0.800 0.400 CB 1.002 6 residues pruned to eliminate duplicates Z: 24 17.418 2.060 0.723 0.413 0.913 0.522 CB 1.228 24 residues pruned to eliminate duplicates Z: 22 22.092 2.133 0.622 0.499 1.000 0.571 CB 1.395 22 residues pruned to eliminate duplicates Z: 13 15.739 2.236 0.654 0.500 1.000 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 50 37.038 2.054 0.805 0.596 1.000 0.714 CB 1.302 50 residues pruned to eliminate duplicates Z: 26 20.884 2.033 0.772 0.479 0.920 0.600 CB 1.287 32 residues pruned to eliminate duplicates Z: 50 35.466 2.069 0.846 0.597 0.959 0.694 CB 1.261 50 residues pruned to eliminate duplicates Z: 50 35.768 2.052 0.784 0.611 0.980 0.612 CB 1.283 50 residues pruned to eliminate duplicates Z: 56 37.679 2.106 0.763 0.586 0.945 0.727 CB 1.332 56 residues pruned to eliminate duplicates Z: 60 35.914 2.038 0.808 0.571 0.949 0.610 CB 1.249 60 residues pruned to eliminate duplicates Z: 34 17.798 2.102 0.422 0.504 0.909 0.636 CB 1.135 34 residues pruned to eliminate duplicates Z: 40 29.266 2.164 0.624 0.520 0.897 0.564 CB 1.457 40 residues pruned to eliminate duplicates Z: 55 34.647 2.036 0.827 0.599 0.907 0.630 CB 1.271 55 residues pruned to eliminate duplicates Z: 34 19.349 1.954 0.528 0.530 0.848 0.424 CB 1.291 34 residues pruned to eliminate duplicates Z: 70 43.984 2.086 0.797 0.618 0.942 0.623 CB 1.342 70 residues pruned to eliminate duplicates Z: 75 42.039 2.048 0.782 0.605 0.932 0.581 CB 1.299 75 residues pruned to eliminate duplicates Z: 29 21.704 2.016 0.609 0.542 0.893 0.571 CB 1.359 29 residues pruned to eliminate duplicates Z: 38 23.834 2.064 0.554 0.540 0.919 0.568 CB 1.279 38 residues pruned to eliminate duplicates Z: 28 17.972 1.959 0.667 0.568 0.815 0.519 CB 1.217 28 residues pruned to eliminate duplicates Z: 59 36.302 2.073 0.651 0.544 0.914 0.603 CB 1.460 50 residues pruned to eliminate duplicates Z: 14 17.747 2.130 0.734 0.780 0.769 0.385 CB 1.354 14 residues pruned to eliminate duplicates Z: 19 12.322 1.849 0.728 0.498 0.833 0.556 CB 1.093 19 residues pruned to eliminate duplicates Z: 18 18.631 2.078 0.464 0.627 0.882 0.588 CB 1.493 18 residues pruned to eliminate duplicates Z: 18 8.283 1.828 0.389 0.344 0.824 0.529 CB 1.138 18 residues pruned to eliminate duplicates Z: 20 12.613 1.936 0.608 0.315 0.895 0.526 CB 1.274 20 residues pruned to eliminate duplicates Z: 22 14.359 1.924 0.390 0.425 0.857 0.381 CB 1.478 22 residues pruned to eliminate duplicates Z: 22 16.481 2.017 0.531 0.414 0.857 0.762 CB 1.487 22 residues pruned to eliminate duplicates Z: 27 17.719 2.016 0.500 0.427 0.808 0.538 CB 1.535 27 residues pruned to eliminate duplicates Z: 22 20.214 2.039 0.553 0.451 0.952 0.476 CB 1.538 22 residues pruned to eliminate duplicates Z: 56 36.765 2.067 0.635 0.516 0.964 0.618 CB 1.498 55 residues pruned to eliminate duplicates Z: 7 4.312 1.536 0.427 0.298 0.833 0.333 N 1.208 7 residues pruned to eliminate duplicates Z: 14 6.989 1.736 0.261 0.299 0.846 0.538 CA 1.310 14 residues pruned to eliminate duplicates Z: 26 18.207 1.981 0.484 0.435 0.920 0.400 CB 1.440 26 residues pruned to eliminate duplicates Z: 55 37.577 2.114 0.569 0.537 0.963 0.611 CB 1.544 59 residues pruned to eliminate duplicates Z: 6 2.212 1.294 0.585 0.432 0.800 0.200 CB 0.647 6 residues pruned to eliminate duplicates Z: 104 51.558 2.116 0.722 0.555 0.942 0.650 CB 1.403 106 residues pruned to eliminate duplicates Z: 8 5.307 1.758 0.377 0.567 0.857 0.857 CA 0.906 8 residues pruned to eliminate duplicates Z: 37 33.802 2.078 0.700 0.575 0.917 0.778 CB 1.618 37 residues pruned to eliminate duplicates Z: 35 42.028 2.175 0.844 0.629 1.000 0.765 CB 1.592 33 residues pruned to eliminate duplicates Z: 7 8.443 1.862 0.649 0.477 1.000 0.667 CA 1.149 7 residues pruned to eliminate duplicates Z: 38 33.497 2.102 0.711 0.531 0.946 0.649 CB 1.571 38 residues pruned to eliminate duplicates Z: 36 33.818 2.117 0.669 0.598 0.971 0.743 CB 1.516 36 residues pruned to eliminate duplicates Z: 22 32.522 2.157 0.610 0.748 1.000 0.762 CA 1.637 22 residues pruned to eliminate duplicates Z: 48 32.849 2.079 0.682 0.514 0.915 0.617 CB 1.478 48 residues pruned to eliminate duplicates Z: 37 35.434 2.093 0.789 0.586 0.944 0.722 CB 1.538 37 residues pruned to eliminate duplicates Z: 36 39.674 2.143 0.792 0.609 1.000 0.771 CB 1.575 36 residues pruned to eliminate duplicates Z: 38 33.736 2.113 0.686 0.568 0.946 0.676 CB 1.541 38 residues pruned to eliminate duplicates Z: 37 34.560 2.082 0.776 0.536 0.972 0.639 CB 1.547 37 residues pruned to eliminate duplicates Z: 34 40.089 2.204 0.741 0.602 1.000 0.697 CB 1.650 34 residues pruned to eliminate duplicates Z: 36 36.970 2.130 0.716 0.620 0.971 0.829 CB 1.572 36 residues pruned to eliminate duplicates Z: 35 40.208 2.195 0.762 0.584 1.000 0.765 CB 1.645 35 residues pruned to eliminate duplicates Z: 35 38.781 2.183 0.705 0.600 1.000 0.824 CB 1.624 35 residues pruned to eliminate duplicates Z: 36 36.397 2.160 0.660 0.587 0.971 0.686 CB 1.625 36 residues pruned to eliminate duplicates Z: 35 38.590 2.152 0.739 0.593 1.000 0.765 CB 1.619 35 residues pruned to eliminate duplicates Z: 36 36.740 2.140 0.704 0.596 0.971 0.714 CB 1.599 36 residues pruned to eliminate duplicates Z: 44 34.098 2.040 0.740 0.545 0.930 0.581 CB 1.507 44 residues pruned to eliminate duplicates Z: 35 37.746 2.142 0.767 0.587 1.000 0.647 CB 1.573 35 residues pruned to eliminate duplicates Z: 28 35.026 2.136 0.800 0.612 1.000 0.815 CB 1.577 28 residues pruned to eliminate duplicates Z: 65 38.123 2.155 0.660 0.495 0.906 0.625 CB 1.478 50 residues pruned to eliminate duplicates Z: 10 11.916 1.818 0.632 0.835 1.000 0.778 CB 1.003 20 residues pruned to eliminate duplicates Z: 11 13.551 1.768 0.648 0.811 1.000 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 17 7.016 1.723 0.382 0.501 0.875 0.688 CB 0.840 17 residues pruned to eliminate duplicates Z: 10 10.144 1.793 0.530 0.695 1.000 0.778 CB 1.031 10 residues pruned to eliminate duplicates Z: 15 11.455 1.774 0.508 0.588 1.000 0.786 CB 1.052 15 residues pruned to eliminate duplicates Z: 11 11.369 1.796 0.578 0.729 0.900 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 51 30.998 1.943 0.696 0.631 0.960 0.860 CB 1.225 51 residues pruned to eliminate duplicates Z: 15 11.126 1.732 0.548 0.605 1.000 0.643 CB 1.004 15 residues pruned to eliminate duplicates Z: 14 10.989 1.785 0.554 0.577 1.000 0.769 CB 1.020 14 residues pruned to eliminate duplicates Z: 16 13.637 1.818 0.561 0.630 1.000 0.867 CB 1.098 16 residues pruned to eliminate duplicates Z: 19 35.516 2.152 0.824 0.934 1.000 0.778 CB 1.488 19 residues pruned to eliminate duplicates Z: 27 32.720 2.105 0.865 0.763 0.962 0.808 CB 1.345 27 residues pruned to eliminate duplicates Z: 110 57.397 2.142 0.690 0.610 0.899 0.651 CB 1.522 118 residues pruned to eliminate duplicates Z: 18 34.884 2.191 0.944 0.920 1.000 0.706 CB 1.399 18 residues pruned to eliminate duplicates Z: 48 34.994 1.964 0.785 0.660 0.979 0.745 CB 1.283 48 residues pruned to eliminate duplicates Z: 74 40.143 2.062 0.732 0.561 0.904 0.685 CB 1.372 74 residues pruned to eliminate duplicates Z: 74 40.682 2.073 0.724 0.588 0.918 0.671 CB 1.334 74 residues pruned to eliminate duplicates Z: 29 28.721 2.046 0.849 0.723 0.929 0.714 CB 1.263 29 residues pruned to eliminate duplicates Z: 47 35.105 2.007 0.783 0.655 0.978 0.717 CB 1.281 48 residues pruned to eliminate duplicates Z: 20 32.685 2.142 1.004 0.868 0.947 0.789 CB 1.348 20 residues pruned to eliminate duplicates Z: 28 28.749 2.043 0.867 0.741 0.963 0.630 CB 1.214 28 residues pruned to eliminate duplicates Z: 79 37.706 2.010 0.687 0.588 0.859 0.590 CB 1.348 79 residues pruned to eliminate duplicates Z: 55 41.155 2.102 0.828 0.611 0.926 0.593 CB 1.416 55 residues pruned to eliminate duplicates Z: 17 38.578 2.197 1.117 0.923 0.938 0.688 CB 1.555 17 residues pruned to eliminate duplicates Z: 37 33.262 2.002 0.932 0.635 0.917 0.583 CB 1.377 37 residues pruned to eliminate duplicates Z: 48 34.180 2.059 0.786 0.605 0.894 0.468 CB 1.373 48 residues pruned to eliminate duplicates Z: 49 36.171 2.068 0.778 0.622 0.938 0.562 CB 1.350 49 residues pruned to eliminate duplicates Z: 27 36.534 2.093 1.030 0.800 1.000 0.731 CB 1.297 27 residues pruned to eliminate duplicates Z: 71 41.173 2.100 0.625 0.601 0.886 0.600 CB 1.480 71 residues pruned to eliminate duplicates Z: 69 40.505 2.091 0.664 0.594 0.956 0.603 CB 1.349 69 residues pruned to eliminate duplicates Z: 30 31.711 2.008 0.836 0.759 0.966 0.690 CB 1.314 30 residues pruned to eliminate duplicates Z: 58 39.758 2.096 0.754 0.588 0.930 0.737 CB 1.416 58 residues pruned to eliminate duplicates Z: 56 35.995 2.011 0.790 0.583 0.964 0.636 CB 1.291 56 residues pruned to eliminate duplicates Z: 60 40.627 2.081 0.811 0.573 0.915 0.729 CB 1.429 60 residues pruned to eliminate duplicates Z: 48 32.427 1.943 0.776 0.622 0.979 0.574 CB 1.249 48 residues pruned to eliminate duplicates Z: 37 31.732 2.052 0.783 0.647 0.944 0.667 CB 1.334 37 residues pruned to eliminate duplicates Z: 74 39.693 2.043 0.749 0.561 0.904 0.548 CB 1.356 74 residues pruned to eliminate duplicates Z: 58 42.509 2.096 0.789 0.583 0.965 0.737 CB 1.437 58 residues pruned to eliminate duplicates Z: 37 35.155 2.064 0.740 0.690 0.972 0.667 CB 1.411 37 residues pruned to eliminate duplicates Z: 45 26.868 2.078 0.801 0.449 0.841 0.591 CB 1.357 45 residues pruned to eliminate duplicates Z: 57 23.882 2.025 0.550 0.446 0.821 0.607 CB 1.308 57 residues pruned to eliminate duplicates Z: 47 35.217 1.987 0.794 0.627 0.978 0.717 CB 1.321 47 residues pruned to eliminate duplicates Z: 46 24.534 2.054 0.578 0.430 0.822 0.533 CB 1.476 46 residues pruned to eliminate duplicates Z: 23 20.868 2.000 0.744 0.448 0.909 0.636 CB 1.479 23 residues pruned to eliminate duplicates Z: 51 33.927 2.033 0.806 0.600 0.960 0.600 CB 1.237 51 residues pruned to eliminate duplicates Z: 56 37.291 2.094 0.748 0.578 0.909 0.727 CB 1.401 56 residues pruned to eliminate duplicates Z: 72 40.922 2.054 0.744 0.575 0.930 0.606 CB 1.357 72 residues pruned to eliminate duplicates Z: 65 34.256 2.036 0.658 0.557 0.906 0.703 CB 1.324 65 residues pruned to eliminate duplicates Z: 57 40.947 2.116 0.826 0.571 0.929 0.732 CB 1.423 57 residues pruned to eliminate duplicates Z: 36 23.887 2.067 0.633 0.470 0.857 0.600 CB 1.439 36 residues pruned to eliminate duplicates Z: 107 51.960 2.111 0.737 0.561 0.887 0.642 CB 1.463 107 residues pruned to eliminate duplicates Z: 49 34.622 2.083 0.669 0.578 0.979 0.667 CB 1.362 49 residues pruned to eliminate duplicates Z: 68 40.874 2.130 0.634 0.596 0.910 0.552 CB 1.438 68 residues pruned to eliminate duplicates Z: 55 40.909 2.136 0.724 0.589 0.963 0.630 CB 1.442 55 residues pruned to eliminate duplicates Z: 51 32.130 2.046 0.688 0.572 0.960 0.640 CB 1.278 51 residues pruned to eliminate duplicates Z: 50 37.171 2.091 0.778 0.611 0.959 0.714 CB 1.340 50 residues pruned to eliminate duplicates Z: 44 26.702 2.051 0.688 0.474 0.860 0.581 CB 1.404 44 residues pruned to eliminate duplicates Z: 27 24.677 2.122 0.773 0.428 0.923 0.577 CB 1.501 27 residues pruned to eliminate duplicates Z: 38 24.033 2.061 0.666 0.484 0.865 0.568 CB 1.353 38 residues pruned to eliminate duplicates Z: 58 39.112 2.091 0.756 0.592 0.912 0.667 CB 1.415 58 residues pruned to eliminate duplicates Z: 47 24.429 2.021 0.621 0.425 0.870 0.478 CB 1.367 47 residues pruned to eliminate duplicates Z: 73 33.962 2.057 0.633 0.560 0.875 0.542 CB 1.285 73 residues pruned to eliminate duplicates Z: 25 19.309 2.011 0.479 0.549 0.833 0.542 CB 1.517 25 residues pruned to eliminate duplicates Z: 73 41.806 2.105 0.694 0.583 0.903 0.625 CB 1.413 73 residues pruned to eliminate duplicates Z: 83 42.551 2.131 0.608 0.507 0.890 0.561 CB 1.529 83 residues pruned to eliminate duplicates Z: 16 21.168 2.093 0.584 0.669 0.867 0.667 CB 1.627 16 residues pruned to eliminate duplicates Z: 27 23.977 2.038 0.589 0.650 0.885 0.462 CB 1.427 27 residues pruned to eliminate duplicates Z: 26 16.517 1.882 0.611 0.577 0.840 0.480 CB 1.204 26 residues pruned to eliminate duplicates Z: 15 19.926 2.079 0.404 0.712 0.929 0.429 CB 1.621 15 residues pruned to eliminate duplicates Z: 73 41.736 2.055 0.735 0.588 0.903 0.542 CB 1.404 73 residues pruned to eliminate duplicates Z: 23 19.164 1.941 0.532 0.597 0.864 0.364 CB 1.450 23 residues pruned to eliminate duplicates Z: 16 21.553 2.057 0.517 0.684 0.933 0.533 CB 1.614 16 residues pruned to eliminate duplicates Z: 23 15.517 1.934 0.404 0.544 0.864 0.364 CB 1.351 23 residues pruned to eliminate duplicates Z: 23 16.496 1.848 0.564 0.616 0.864 0.364 CB 1.262 23 residues pruned to eliminate duplicates Z: 69 45.992 2.133 0.770 0.615 0.926 0.618 CB 1.430 69 residues pruned to eliminate duplicates Z: 59 38.075 2.110 0.567 0.592 0.897 0.500 CB 1.545 59 residues pruned to eliminate duplicates Z: 23 22.263 1.890 0.672 0.623 0.955 0.500 CB 1.401 23 residues pruned to eliminate duplicates Z: 21 21.433 2.000 0.456 0.643 1.000 0.500 CB 1.439 21 residues pruned to eliminate duplicates Z: 25 21.241 1.972 0.630 0.552 0.958 0.333 CB 1.337 25 residues pruned to eliminate duplicates Z: 76 42.348 2.066 0.698 0.595 0.907 0.627 CB 1.404 76 residues pruned to eliminate duplicates Z: 23 20.991 1.969 0.534 0.653 0.909 0.591 CB 1.413 23 residues pruned to eliminate duplicates Z: 43 28.940 2.061 0.670 0.466 0.905 0.524 CB 1.484 43 residues pruned to eliminate duplicates Z: 7 3.094 1.680 0.771 0.379 0.833 0.500 CB 0.580 7 residues pruned to eliminate duplicates Z: 57 37.252 2.121 0.546 0.562 0.911 0.625 CB 1.569 57 residues pruned to eliminate duplicates Z: 35 21.810 2.100 0.412 0.529 0.882 0.441 CB 1.389 35 residues pruned to eliminate duplicates Z: 39 27.833 2.165 0.426 0.523 0.895 0.605 CB 1.599 39 residues pruned to eliminate duplicates Z: 36 39.482 2.224 0.686 0.578 0.971 0.571 CB 1.699 37 residues pruned to eliminate duplicates Z: 6 3.206 1.597 0.399 0.186 0.800 0.400 C 1.169 6 residues pruned to eliminate duplicates Z: 37 31.545 2.201 0.479 0.556 0.889 0.528 CA 1.721 37 residues pruned to eliminate duplicates Z: 35 37.448 2.243 0.629 0.574 0.941 0.618 CB 1.738 34 residues pruned to eliminate duplicates Z: 7 5.792 1.771 0.806 0.537 0.833 0.667 CB 0.856 Z: 21 34.240 2.185 0.682 0.758 0.950 0.900 CB 1.743 21 residues pruned to eliminate duplicates Z: 36 35.257 2.161 0.686 0.588 0.943 0.629 CB 1.595 36 residues pruned to eliminate duplicates Z: 37 35.354 2.179 0.584 0.577 0.972 0.611 CB 1.630 37 residues pruned to eliminate duplicates Z: 42 34.257 2.146 0.663 0.564 0.927 0.585 CB 1.520 49 residues pruned to eliminate duplicates Z: 17 48.956 2.358 0.986 0.889 1.000 0.812 CB 1.881 17 residues pruned to eliminate duplicates Z: 36 33.963 2.191 0.582 0.599 0.886 0.543 CB 1.702 36 residues pruned to eliminate duplicates Z: 36 39.167 2.227 0.754 0.574 0.943 0.629 CB 1.673 36 residues pruned to eliminate duplicates Z: 37 37.373 2.192 0.633 0.577 0.972 0.556 CB 1.661 37 residues pruned to eliminate duplicates Z: 36 35.891 2.158 0.660 0.571 0.971 0.543 CB 1.628 36 residues pruned to eliminate duplicates Z: 32 39.390 2.224 0.678 0.641 1.000 0.645 CB 1.662 32 residues pruned to eliminate duplicates Z: 38 33.730 2.094 0.692 0.555 0.946 0.568 CB 1.568 38 residues pruned to eliminate duplicates Z: 43 36.377 2.099 0.710 0.544 0.976 0.619 CB 1.535 43 residues pruned to eliminate duplicates Z: 35 42.326 2.219 0.767 0.627 0.971 0.618 CB 1.693 35 residues pruned to eliminate duplicates Z: 35 43.883 2.231 0.742 0.623 1.000 0.647 CB 1.724 35 residues pruned to eliminate duplicates Z: 38 43.042 2.178 0.767 0.607 1.000 0.649 CB 1.661 38 residues pruned to eliminate duplicates Z: 37 39.784 2.169 0.744 0.571 0.972 0.583 CB 1.684 37 residues pruned to eliminate duplicates Z: 37 41.638 2.209 0.716 0.607 1.000 0.639 CB 1.653 37 residues pruned to eliminate duplicates Z: 58 40.935 2.136 0.583 0.581 0.947 0.544 CB 1.566 58 residues pruned to eliminate duplicates Z: 37 41.711 2.202 0.766 0.596 1.000 0.667 CB 1.632 37 residues pruned to eliminate duplicates Z: 36 41.888 2.218 0.761 0.587 0.971 0.629 CB 1.716 36 residues pruned to eliminate duplicates Z: 38 34.995 2.162 0.718 0.533 0.946 0.622 CB 1.585 38 residues pruned to eliminate duplicates Z: 36 37.028 2.211 0.678 0.596 0.914 0.629 CB 1.684 36 residues pruned to eliminate duplicates Z: 36 38.263 2.201 0.767 0.557 0.943 0.600 CB 1.668 36 residues pruned to eliminate duplicates Z: 36 36.614 2.165 0.577 0.593 0.971 0.629 CB 1.706 36 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 112 B: 121 CC for partial structure against native data = 47.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.405, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.785 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1436 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 338 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 22.469 1.958 0.389 0.824 1.000 0.667 CB 1.611 B: 17 39.921 2.328 0.639 0.851 1.000 0.812 CA 1.936 C: 19 32.147 2.165 0.848 0.952 0.944 0.889 CB 1.381 D: 18 42.029 2.347 0.690 0.868 1.000 0.824 CB 1.879 17 residues pruned to eliminate duplicates E: 17 38.420 2.340 0.504 0.906 1.000 0.938 CB 1.941 18 residues pruned to eliminate duplicates F: 18 36.529 2.312 0.521 0.872 1.000 0.941 CA 1.836 17 residues pruned to eliminate duplicates G: 18 46.385 2.358 0.861 0.868 1.000 0.706 CB 1.874 18 residues pruned to eliminate duplicates H: 16 18.028 1.976 0.512 0.752 0.867 0.600 CB 1.437 16 residues pruned to eliminate duplicates I: 18 37.817 2.342 0.521 0.891 1.000 0.941 CB 1.850 18 residues pruned to eliminate duplicates J: 19 36.411 2.201 0.654 0.842 1.000 0.833 CB 1.757 K: 18 48.519 2.347 0.949 0.879 1.000 0.647 CB 1.866 18 residues pruned to eliminate duplicates L: 19 48.273 2.272 0.943 0.874 1.000 0.667 CA 1.876 18 residues pruned to eliminate duplicates M: 26 21.339 2.145 0.698 0.473 0.880 0.680 CB 1.369 N: 17 33.896 2.246 0.539 0.844 1.000 0.938 CB 1.825 17 residues pruned to eliminate duplicates O: 19 38.636 2.256 0.593 0.863 1.000 0.778 CA 1.859 19 residues pruned to eliminate duplicates P: 18 40.939 2.256 1.103 0.814 0.882 0.706 CB 1.806 19 residues pruned to eliminate duplicates Q: 20 34.829 2.140 0.924 0.787 0.895 0.632 CA 1.684 20 residues pruned to eliminate duplicates R: 19 34.945 2.182 0.646 0.842 1.000 0.667 CB 1.709 19 residues pruned to eliminate duplicates S: 18 48.433 2.344 0.923 0.872 1.000 0.824 CB 1.900 18 residues pruned to eliminate duplicates T: 18 41.281 2.337 0.666 0.885 1.000 0.824 CB 1.856 18 residues pruned to eliminate duplicates U: 20 36.975 2.132 0.697 0.848 1.000 0.842 CB 1.739 19 residues pruned to eliminate duplicates V: 18 36.472 2.255 0.601 0.843 1.000 0.824 CB 1.824 18 residues pruned to eliminate duplicates W: 17 40.924 2.374 0.749 0.901 0.938 0.750 CB 1.877 17 residues pruned to eliminate duplicates X: 18 42.209 2.358 0.648 0.899 1.000 1.000 CB 1.883 18 residues pruned to eliminate duplicates Y: 18 37.325 2.233 0.926 0.845 0.882 0.647 CB 1.775 18 residues pruned to eliminate duplicates Z: 17 19.318 1.887 0.583 0.812 1.000 0.625 CB 1.232 Z: 19 38.018 2.277 0.686 0.856 0.944 0.722 CA 1.824 19 residues pruned to eliminate duplicates Z: 20 29.820 1.956 0.970 0.935 1.000 0.789 CB 1.237 Z: 19 32.254 2.156 0.637 0.847 1.000 0.833 CB 1.599 19 residues pruned to eliminate duplicates Z: 18 32.169 2.185 0.553 0.853 1.000 0.941 CB 1.700 18 residues pruned to eliminate duplicates Z: 17 38.711 2.341 0.547 0.882 1.000 0.812 CB 1.934 17 residues pruned to eliminate duplicates Z: 6 10.656 1.589 0.794 0.785 1.000 1.000 CA 1.301 Z: 99 46.551 2.070 0.610 0.572 0.929 0.582 CB 1.418 38 residues pruned to eliminate duplicates Z: 37 34.524 2.184 0.519 0.567 0.944 0.639 CA 1.721 37 residues pruned to eliminate duplicates Z: 18 41.233 2.259 0.778 0.853 1.000 0.824 CB 1.841 18 residues pruned to eliminate duplicates Z: 7 9.108 1.537 0.779 0.730 1.000 0.667 CA 1.105 Z: 21 28.682 2.052 0.987 0.853 0.950 0.600 CB 1.224 19 residues pruned to eliminate duplicates Z: 21 28.974 2.147 0.794 0.853 0.950 0.700 CB 1.309 21 residues pruned to eliminate duplicates Z: 21 29.435 2.148 0.619 0.840 0.950 0.800 CB 1.487 21 residues pruned to eliminate duplicates Z: 18 30.644 2.157 0.713 0.942 1.000 0.941 CB 1.394 18 residues pruned to eliminate duplicates Z: 38 32.811 2.093 0.579 0.582 0.946 0.595 CB 1.595 38 residues pruned to eliminate duplicates Z: 18 37.245 2.333 0.536 0.891 1.000 0.824 CB 1.812 18 residues pruned to eliminate duplicates Z: 45 34.638 2.034 0.870 0.622 0.977 0.591 CB 1.252 36 residues pruned to eliminate duplicates Z: 18 39.982 2.251 0.763 0.857 1.000 0.882 CB 1.800 18 residues pruned to eliminate duplicates Z: 18 32.614 2.172 0.955 0.920 1.000 0.765 CB 1.312 18 residues pruned to eliminate duplicates Z: 19 31.867 2.152 0.507 0.819 1.000 0.667 CB 1.756 19 residues pruned to eliminate duplicates Z: 16 27.080 2.040 0.493 0.864 1.000 0.533 CB 1.683 16 residues pruned to eliminate duplicates Z: 68 36.335 2.033 0.709 0.569 0.940 0.657 CB 1.271 68 residues pruned to eliminate duplicates Z: 6 6.928 1.910 0.179 0.434 1.000 0.600 N 1.473 Z: 16 18.120 1.954 0.676 0.789 0.933 0.533 CB 1.187 16 residues pruned to eliminate duplicates Z: 19 16.944 2.104 0.678 0.502 0.778 0.611 CB 1.452 19 residues pruned to eliminate duplicates Z: 15 20.260 2.046 0.695 0.838 1.000 0.500 CB 1.167 16 residues pruned to eliminate duplicates Z: 37 33.701 2.080 0.621 0.585 0.972 0.694 CB 1.579 43 residues pruned to eliminate duplicates Z: 16 23.028 2.007 0.396 0.838 1.000 0.600 CB 1.586 16 residues pruned to eliminate duplicates Z: 34 37.776 2.166 0.690 0.608 1.000 0.697 CB 1.621 34 residues pruned to eliminate duplicates Z: 56 36.285 2.082 0.765 0.584 0.927 0.618 CB 1.324 57 residues pruned to eliminate duplicates Z: 14 14.397 2.204 0.301 0.550 1.000 0.692 CB 1.326 14 residues pruned to eliminate duplicates Z: 19 34.933 2.204 0.629 0.844 0.944 0.722 CA 1.807 19 residues pruned to eliminate duplicates Z: 18 39.036 2.243 0.859 0.820 1.000 0.647 CB 1.721 18 residues pruned to eliminate duplicates Z: 15 18.212 2.041 0.570 0.820 0.929 0.429 CB 1.239 15 residues pruned to eliminate duplicates Z: 18 40.206 2.240 0.878 0.828 1.000 0.647 CB 1.746 18 residues pruned to eliminate duplicates Z: 16 17.659 1.933 0.331 0.764 0.867 0.733 CB 1.618 16 residues pruned to eliminate duplicates Z: 18 34.552 2.084 1.043 0.941 1.000 0.824 CB 1.366 19 residues pruned to eliminate duplicates Z: 20 38.649 2.144 0.986 0.928 1.000 0.789 CB 1.459 20 residues pruned to eliminate duplicates Z: 18 38.276 2.232 0.751 0.844 1.000 0.765 CB 1.768 18 residues pruned to eliminate duplicates Z: 17 35.128 2.109 1.106 0.943 1.000 0.688 CB 1.370 17 residues pruned to eliminate duplicates Z: 17 11.785 1.881 0.371 0.785 0.875 0.438 CB 1.016 17 residues pruned to eliminate duplicates Z: 37 36.769 2.196 0.537 0.625 0.944 0.639 CB 1.709 37 residues pruned to eliminate duplicates Z: 16 25.728 2.075 0.510 0.848 1.000 0.533 CB 1.573 16 residues pruned to eliminate duplicates Z: 15 24.099 2.163 0.337 0.835 1.000 0.786 CB 1.668 15 residues pruned to eliminate duplicates Z: 26 15.001 2.039 0.325 0.467 0.880 0.520 CB 1.305 26 residues pruned to eliminate duplicates Z: 37 30.040 1.975 0.836 0.653 0.917 0.611 CB 1.306 37 residues pruned to eliminate duplicates Z: 19 38.260 2.177 0.743 0.859 1.000 0.667 CA 1.748 19 residues pruned to eliminate duplicates Z: 14 14.767 2.026 0.461 0.771 0.923 0.538 CB 1.180 14 residues pruned to eliminate duplicates Z: 121 54.213 2.027 0.763 0.596 0.958 0.625 CB 1.318 106 residues pruned to eliminate duplicates Z: 47 24.691 1.970 0.623 0.504 0.913 0.565 CB 1.242 47 residues pruned to eliminate duplicates Z: 18 33.806 2.214 0.590 0.859 0.941 0.882 CB 1.820 18 residues pruned to eliminate duplicates Z: 16 20.871 2.028 0.425 0.838 0.933 0.733 CB 1.494 16 residues pruned to eliminate duplicates Z: 36 36.475 2.217 0.688 0.546 0.886 0.600 CB 1.777 36 residues pruned to eliminate duplicates Z: 35 31.590 2.093 0.625 0.589 0.912 0.765 CA 1.604 35 residues pruned to eliminate duplicates Z: 21 28.048 2.123 0.679 0.869 0.950 0.800 CB 1.353 21 residues pruned to eliminate duplicates Z: 15 17.337 1.971 0.498 0.854 0.929 0.714 CB 1.248 15 residues pruned to eliminate duplicates Z: 49 33.668 2.054 0.734 0.612 0.979 0.646 CB 1.253 49 residues pruned to eliminate duplicates Z: 45 28.198 2.064 0.479 0.520 0.886 0.477 CB 1.539 45 residues pruned to eliminate duplicates Z: 19 30.991 2.026 0.833 0.939 1.000 0.833 CB 1.367 19 residues pruned to eliminate duplicates Z: 54 35.469 2.005 0.751 0.626 0.943 0.755 CB 1.306 54 residues pruned to eliminate duplicates Z: 24 18.072 2.010 0.573 0.466 0.870 0.522 CB 1.420 24 residues pruned to eliminate duplicates Z: 13 19.549 2.268 0.505 0.514 1.000 0.417 CB 1.630 13 residues pruned to eliminate duplicates Z: 19 30.747 2.032 0.798 0.941 1.000 0.944 CB 1.377 19 residues pruned to eliminate duplicates Z: 49 31.170 2.037 0.638 0.589 0.938 0.562 CB 1.320 49 residues pruned to eliminate duplicates Z: 66 37.394 2.061 0.656 0.574 0.923 0.662 CB 1.371 66 residues pruned to eliminate duplicates Z: 16 15.291 1.955 0.487 0.769 0.933 0.533 CB 1.147 16 residues pruned to eliminate duplicates Z: 14 18.604 2.072 0.485 0.830 0.923 0.538 CB 1.366 14 residues pruned to eliminate duplicates Z: 18 31.647 2.071 0.900 0.920 1.000 0.647 CB 1.374 18 residues pruned to eliminate duplicates Z: 18 37.108 2.184 0.961 0.928 1.000 0.765 CB 1.472 18 residues pruned to eliminate duplicates Z: 16 21.134 2.003 0.561 0.819 0.867 0.667 CB 1.527 16 residues pruned to eliminate duplicates Z: 42 30.318 1.971 0.817 0.616 0.951 0.488 CB 1.246 42 residues pruned to eliminate duplicates Z: 17 44.044 2.324 0.838 0.864 1.000 0.812 CB 1.889 17 residues pruned to eliminate duplicates Z: 19 28.805 2.086 0.365 0.845 1.000 0.889 CB 1.774 19 residues pruned to eliminate duplicates Z: 16 18.373 2.024 0.333 0.797 0.933 0.733 CB 1.452 16 residues pruned to eliminate duplicates Z: 19 31.485 2.145 0.800 0.940 0.944 0.778 CB 1.413 19 residues pruned to eliminate duplicates Z: 72 45.497 2.083 0.738 0.606 0.944 0.704 CB 1.430 72 residues pruned to eliminate duplicates Z: 15 22.414 2.129 0.498 0.794 0.929 0.714 CB 1.563 15 residues pruned to eliminate duplicates Z: 20 27.285 2.149 0.663 0.891 0.895 0.842 CB 1.407 20 residues pruned to eliminate duplicates Z: 18 29.056 2.171 0.610 0.933 1.000 0.882 CB 1.407 18 residues pruned to eliminate duplicates Z: 19 33.405 2.049 0.936 0.956 1.000 0.944 CB 1.363 19 residues pruned to eliminate duplicates Z: 18 32.753 2.168 0.860 0.934 1.000 0.941 CB 1.374 18 residues pruned to eliminate duplicates Z: 15 20.822 2.018 0.716 0.802 1.000 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 48 37.957 2.058 0.719 0.636 0.979 0.787 CB 1.408 48 residues pruned to eliminate duplicates Z: 47 34.237 2.081 0.617 0.636 0.957 0.717 CB 1.381 47 residues pruned to eliminate duplicates Z: 18 32.847 2.162 0.749 0.945 1.000 0.941 CB 1.458 18 residues pruned to eliminate duplicates Z: 65 40.448 2.086 0.775 0.561 0.922 0.625 CB 1.396 65 residues pruned to eliminate duplicates Z: 22 32.049 2.127 0.684 0.851 1.000 0.667 CB 1.445 22 residues pruned to eliminate duplicates Z: 20 31.972 2.167 0.884 0.843 0.947 0.789 CB 1.412 20 residues pruned to eliminate duplicates Z: 19 33.904 1.995 0.980 0.929 1.000 0.611 CA 1.416 19 residues pruned to eliminate duplicates Z: 35 28.584 2.018 0.648 0.580 0.882 0.765 CB 1.547 35 residues pruned to eliminate duplicates Z: 14 12.348 1.987 0.501 0.487 0.923 0.692 CA 1.260 14 residues pruned to eliminate duplicates Z: 35 31.941 2.112 0.576 0.579 0.971 0.735 CB 1.572 35 residues pruned to eliminate duplicates Z: 17 25.238 2.075 0.642 0.932 1.000 0.625 CB 1.293 17 residues pruned to eliminate duplicates Z: 16 18.755 2.013 0.391 0.794 0.933 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 8 7.445 1.797 0.324 0.615 0.857 0.571 CB 1.237 8 residues pruned to eliminate duplicates Z: 7 5.068 1.736 0.134 0.645 0.833 0.500 CB 1.103 Z: 26 18.524 1.898 0.590 0.519 0.880 0.560 CB 1.370 26 residues pruned to eliminate duplicates Z: 43 34.336 2.116 0.592 0.505 0.952 0.667 CB 1.643 43 residues pruned to eliminate duplicates Z: 6 8.547 1.887 0.340 0.816 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 13 19.249 2.125 0.500 0.789 0.917 0.333 CB 1.475 13 residues pruned to eliminate duplicates Z: 10 11.075 1.785 0.507 0.859 1.000 1.000 CB 1.010 9 residues pruned to eliminate duplicates Z: 6 4.950 1.785 0.602 0.579 0.800 0.600 CB 0.896 Z: 9 9.422 2.105 0.459 0.517 0.875 0.375 CA 1.219 9 residues pruned to eliminate duplicates Z: 20 30.859 2.129 0.828 0.908 0.895 0.789 CB 1.444 20 residues pruned to eliminate duplicates Z: 20 14.129 2.063 0.502 0.391 0.842 0.526 CB 1.394 20 residues pruned to eliminate duplicates Z: 11 11.621 1.747 0.461 0.817 1.000 0.900 CB 1.093 11 residues pruned to eliminate duplicates Z: 14 15.068 2.035 0.564 0.745 0.769 0.385 CB 1.371 14 residues pruned to eliminate duplicates Z: 34 33.297 2.118 0.696 0.572 0.939 0.758 CB 1.602 30 residues pruned to eliminate duplicates Z: 12 6.461 1.790 0.066 0.697 0.909 0.636 CB 0.938 12 residues pruned to eliminate duplicates Z: 10 21.070 1.940 0.889 0.889 1.000 0.778 CB 1.379 10 residues pruned to eliminate duplicates Z: 17 13.844 1.866 0.533 0.792 0.875 0.500 CB 1.071 17 residues pruned to eliminate duplicates Z: 81 42.991 2.059 0.633 0.606 0.950 0.613 CB 1.360 81 residues pruned to eliminate duplicates Z: 34 26.257 2.121 0.557 0.493 0.909 0.606 CB 1.533 34 residues pruned to eliminate duplicates Z: 6 9.791 2.036 0.047 0.728 1.000 0.800 CA 1.673 6 residues pruned to eliminate duplicates Z: 21 22.868 1.991 0.730 0.832 0.900 0.700 CB 1.238 21 residues pruned to eliminate duplicates Z: 15 17.348 2.015 0.674 0.823 0.929 0.500 CB 1.118 15 residues pruned to eliminate duplicates Z: 59 37.202 2.065 0.802 0.585 0.966 0.586 CB 1.253 59 residues pruned to eliminate duplicates Z: 19 30.650 2.003 1.042 0.948 1.000 0.833 CB 1.220 19 residues pruned to eliminate duplicates Z: 60 36.814 2.009 0.681 0.598 1.000 0.695 CB 1.292 60 residues pruned to eliminate duplicates Z: 76 39.953 2.053 0.736 0.585 0.933 0.680 CB 1.278 76 residues pruned to eliminate duplicates Z: 36 37.501 2.109 0.727 0.612 0.971 0.743 CB 1.611 35 residues pruned to eliminate duplicates Z: 41 22.654 1.967 0.666 0.431 0.950 0.650 CB 1.235 41 residues pruned to eliminate duplicates Z: 19 40.051 2.288 0.643 0.875 1.000 0.889 CA 1.826 19 residues pruned to eliminate duplicates Z: 19 12.844 1.913 0.500 0.485 0.889 0.722 CB 1.205 19 residues pruned to eliminate duplicates Z: 20 27.078 1.944 0.803 0.918 0.947 0.632 CB 1.320 20 residues pruned to eliminate duplicates Z: 70 41.194 2.055 0.756 0.546 0.942 0.580 CB 1.394 70 residues pruned to eliminate duplicates Z: 13 12.108 1.821 0.467 0.738 1.000 0.667 CA 1.057 13 residues pruned to eliminate duplicates Z: 19 30.607 1.987 0.891 0.932 1.000 0.611 CB 1.341 19 residues pruned to eliminate duplicates Z: 19 33.761 2.024 0.962 0.932 1.000 0.722 CB 1.400 19 residues pruned to eliminate duplicates Z: 17 35.481 2.229 0.998 0.945 1.000 0.875 CB 1.378 17 residues pruned to eliminate duplicates Z: 19 34.032 2.089 0.852 0.929 1.000 0.444 CB 1.451 19 residues pruned to eliminate duplicates Z: 46 28.277 2.106 0.569 0.522 0.889 0.511 CB 1.405 46 residues pruned to eliminate duplicates Z: 17 14.710 1.867 0.646 0.662 0.875 0.625 CB 1.177 17 residues pruned to eliminate duplicates Z: 19 27.292 2.032 0.625 0.944 1.000 0.889 CB 1.349 19 residues pruned to eliminate duplicates Z: 6 10.974 1.995 0.388 0.780 1.000 1.000 CB 1.384 6 residues pruned to eliminate duplicates Z: 11 13.272 1.773 0.588 0.816 1.000 0.800 CA 1.132 11 residues pruned to eliminate duplicates Z: 50 32.190 2.003 0.727 0.634 0.939 0.673 CB 1.248 50 residues pruned to eliminate duplicates Z: 10 9.167 1.730 0.698 0.797 0.778 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 6 5.754 1.585 0.678 0.527 1.000 0.600 CB 0.942 Z: 15 23.559 2.122 0.528 0.818 0.929 0.786 CB 1.587 15 residues pruned to eliminate duplicates Z: 16 14.235 1.781 0.787 0.409 0.933 0.600 CB 1.362 16 residues pruned to eliminate duplicates Z: 16 25.481 1.998 0.582 0.818 1.000 0.733 CB 1.579 16 residues pruned to eliminate duplicates Z: 16 21.168 2.050 0.438 0.820 1.000 0.533 CB 1.405 16 residues pruned to eliminate duplicates Z: 14 14.675 2.049 0.365 0.794 0.846 0.231 CB 1.329 14 residues pruned to eliminate duplicates Z: 24 14.462 1.975 0.495 0.478 0.826 0.478 CB 1.264 24 residues pruned to eliminate duplicates Z: 72 41.206 2.098 0.474 0.589 0.915 0.592 CB 1.586 72 residues pruned to eliminate duplicates Z: 6 4.919 1.767 1.210 0.299 0.800 0.400 CA 0.881 6 residues pruned to eliminate duplicates Z: 29 24.393 2.115 0.779 0.487 0.929 0.607 CB 1.337 29 residues pruned to eliminate duplicates Z: 8 11.336 1.916 0.388 0.827 1.000 1.000 CB 1.214 8 residues pruned to eliminate duplicates Z: 16 34.780 2.263 0.919 0.886 0.867 0.467 CB 1.722 16 residues pruned to eliminate duplicates Z: 6 2.606 1.327 0.544 0.419 0.800 0.600 C 0.773 Z: 40 30.149 1.983 0.692 0.629 0.923 0.744 CB 1.380 40 residues pruned to eliminate duplicates Z: 28 29.804 1.970 0.916 0.797 1.000 0.630 CB 1.172 28 residues pruned to eliminate duplicates Z: 17 14.664 2.019 0.588 0.447 0.875 0.688 CB 1.380 17 residues pruned to eliminate duplicates 6 1.852 1.487 0.009 0.507 0.600 0.600 N 0.914 ? Z: 37 23.467 2.004 0.545 0.537 0.889 0.528 CB 1.371 37 residues pruned to eliminate duplicates Z: 9 6.905 1.717 0.024 0.845 1.000 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 28 29.307 2.039 0.880 0.780 0.926 0.815 CB 1.242 28 residues pruned to eliminate duplicates Z: 36 30.065 2.013 0.695 0.676 1.000 0.800 CB 1.267 36 residues pruned to eliminate duplicates Z: 9 8.701 1.826 0.241 0.817 0.875 0.875 CB 1.179 9 residues pruned to eliminate duplicates Z: 22 17.591 2.031 0.582 0.500 0.857 0.476 CB 1.394 22 residues pruned to eliminate duplicates Z: 46 29.472 1.937 0.754 0.654 0.933 0.600 CB 1.200 46 residues pruned to eliminate duplicates Z: 7 3.602 1.690 0.242 0.459 0.833 0.500 CB 0.877 Z: 9 9.742 1.820 0.395 0.710 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 9.168 1.723 0.321 0.789 1.000 0.500 CA 1.105 9 residues pruned to eliminate duplicates Z: 9 10.827 1.670 0.636 0.851 1.000 0.625 CB 1.037 10 residues pruned to eliminate duplicates Z: 60 37.176 2.023 0.693 0.631 0.983 0.763 CB 1.271 60 residues pruned to eliminate duplicates Z: 65 41.362 2.107 0.775 0.609 0.938 0.547 CB 1.330 65 residues pruned to eliminate duplicates Z: 53 31.701 2.002 0.819 0.536 0.923 0.558 CB 1.262 53 residues pruned to eliminate duplicates Z: 21 14.477 1.954 0.488 0.659 0.800 0.400 CB 1.200 21 residues pruned to eliminate duplicates Z: 16 16.034 2.063 0.376 0.819 0.867 0.667 CB 1.275 16 residues pruned to eliminate duplicates Z: 7 3.150 1.517 0.352 0.362 0.667 0.333 CB 1.092 Z: 40 35.227 2.106 0.697 0.566 0.949 0.692 CB 1.561 40 residues pruned to eliminate duplicates Z: 6 3.903 1.497 0.472 0.508 0.600 0.600 O 1.309 Z: 18 12.427 2.039 0.311 0.491 0.824 0.529 CB 1.382 18 residues pruned to eliminate duplicates 6 1.951 1.156 0.637 0.348 0.800 0.400 CB 0.680 ? Z: 28 28.704 1.943 0.946 0.734 1.000 0.519 CB 1.184 28 residues pruned to eliminate duplicates Z: 16 24.193 1.983 0.486 0.841 1.000 0.867 CB 1.581 16 residues pruned to eliminate duplicates Z: 6 3.995 1.251 0.483 0.725 1.000 0.800 CA 0.786 Z: 18 32.516 2.068 0.915 0.940 1.000 0.941 CB 1.383 18 residues pruned to eliminate duplicates Z: 7 3.254 1.412 0.434 0.410 0.833 0.833 N 0.865 Z: 35 28.072 1.943 0.793 0.645 0.971 0.618 CB 1.244 35 residues pruned to eliminate duplicates Z: 18 29.079 2.040 0.741 0.945 1.000 0.765 CA 1.374 18 residues pruned to eliminate duplicates Z: 9 10.515 1.717 0.630 0.805 0.875 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 11 12.416 1.746 0.457 0.863 1.000 1.000 CB 1.132 11 residues pruned to eliminate duplicates Z: 18 32.611 2.183 0.798 0.951 1.000 0.941 CB 1.388 18 residues pruned to eliminate duplicates Z: 39 25.413 1.991 0.771 0.494 0.895 0.553 CB 1.315 39 residues pruned to eliminate duplicates Z: 14 12.333 1.836 0.476 0.590 1.000 0.538 CB 1.158 14 residues pruned to eliminate duplicates Z: 36 43.623 2.225 0.730 0.607 0.971 0.629 CB 1.781 36 residues pruned to eliminate duplicates Z: 8 8.112 1.440 0.737 0.840 1.000 0.714 CB 0.915 8 residues pruned to eliminate duplicates Z: 34 30.999 2.086 0.723 0.584 0.909 0.364 CB 1.523 34 residues pruned to eliminate duplicates Z: 10 11.050 1.688 0.647 0.825 1.000 0.556 CB 1.000 10 residues pruned to eliminate duplicates Z: 9 2.598 1.312 -0.033 0.379 0.750 0.500 CA 1.098 Z: 14 12.058 2.027 0.566 0.454 0.846 0.769 CB 1.305 14 residues pruned to eliminate duplicates Z: 28 15.224 1.809 0.442 0.467 0.815 0.556 CB 1.426 28 residues pruned to eliminate duplicates Z: 25 31.238 2.081 0.939 0.725 0.958 0.500 CB 1.346 25 residues pruned to eliminate duplicates Z: 27 31.512 1.989 0.977 0.770 1.000 0.538 CB 1.237 27 residues pruned to eliminate duplicates Z: 18 42.050 2.247 0.781 0.883 1.000 0.882 CB 1.842 18 residues pruned to eliminate duplicates Z: 6 10.153 1.669 0.862 0.870 1.000 1.000 CB 1.066 Z: 11 15.910 1.814 0.591 0.875 1.000 0.800 CA 1.268 11 residues pruned to eliminate duplicates Z: 38 31.949 1.963 0.852 0.709 0.973 0.595 CB 1.228 38 residues pruned to eliminate duplicates Z: 20 21.755 2.154 0.736 0.485 0.947 0.526 CB 1.430 20 residues pruned to eliminate duplicates Z: 20 14.063 1.992 0.327 0.706 0.895 0.579 CB 1.131 20 residues pruned to eliminate duplicates Z: 6 2.292 1.512 0.236 0.474 0.800 0.600 CB 0.704 6 residues pruned to eliminate duplicates Z: 14 8.190 1.669 0.531 0.410 0.923 0.462 CB 1.058 14 residues pruned to eliminate duplicates Z: 38 42.632 2.164 0.798 0.598 0.973 0.649 CA 1.686 38 residues pruned to eliminate duplicates Z: 65 31.350 2.068 0.452 0.482 0.922 0.578 CB 1.441 65 residues pruned to eliminate duplicates Z: 16 20.656 1.971 0.718 0.449 1.000 0.600 CB 1.660 10 residues pruned to eliminate duplicates Z: 84 38.202 2.014 0.613 0.572 0.892 0.687 CB 1.351 84 residues pruned to eliminate duplicates Z: 13 15.449 2.068 0.600 0.809 0.917 0.500 CB 1.123 13 residues pruned to eliminate duplicates Z: 79 42.602 2.114 0.707 0.524 0.923 0.628 CB 1.414 79 residues pruned to eliminate duplicates Z: 6 2.481 1.383 0.217 0.296 0.800 0.600 C 1.035 Z: 14 16.064 1.896 0.712 0.572 0.923 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 45 20.134 1.906 0.607 0.454 0.886 0.523 CB 1.172 45 residues pruned to eliminate duplicates Z: 7 6.745 2.109 0.478 0.543 0.833 0.833 CA 1.017 7 residues pruned to eliminate duplicates Z: 8 7.546 1.657 0.582 0.305 1.000 0.714 CA 1.351 8 residues pruned to eliminate duplicates Z: 6 6.504 1.561 0.748 0.718 1.000 0.200 N 0.875 Using tripeptides from previous cycle as seeds Z: 9 12.220 1.767 0.713 0.796 1.000 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 8 3.316 1.547 0.385 0.439 0.714 0.286 CB 0.872 6 residues pruned to eliminate duplicates Z: 10 9.470 1.689 1.018 0.805 0.778 0.667 CB 0.912 12 residues pruned to eliminate duplicates Z: 11 10.147 1.605 1.008 0.801 0.900 0.700 CB 0.850 10 residues pruned to eliminate duplicates Z: 10 13.075 1.714 0.953 0.801 1.000 0.667 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 8.609 1.749 0.781 0.739 0.750 0.500 CB 1.051 9 residues pruned to eliminate duplicates Z: 15 5.987 1.635 0.994 0.539 0.714 0.357 CB 0.661 15 residues pruned to eliminate duplicates Z: 9 8.003 1.749 0.801 0.685 0.750 0.125 CB 1.011 9 residues pruned to eliminate duplicates Z: 10 8.189 1.715 0.799 0.734 0.778 0.222 CB 0.922 10 residues pruned to eliminate duplicates Z: 50 32.364 2.038 0.661 0.611 0.980 0.633 CB 1.255 50 residues pruned to eliminate duplicates Z: 28 26.130 2.018 0.807 0.716 0.963 0.667 CB 1.178 28 residues pruned to eliminate duplicates Z: 38 30.898 1.973 0.723 0.653 0.946 0.649 CB 1.370 38 residues pruned to eliminate duplicates Z: 27 28.602 2.053 0.763 0.768 0.962 0.692 CB 1.271 27 residues pruned to eliminate duplicates Z: 28 28.103 1.994 0.861 0.761 0.963 0.667 CB 1.200 28 residues pruned to eliminate duplicates Z: 28 28.694 2.017 0.884 0.766 0.926 0.741 CB 1.239 28 residues pruned to eliminate duplicates Z: 39 25.429 1.910 0.867 0.673 0.921 0.632 CB 1.071 39 residues pruned to eliminate duplicates Z: 28 26.810 2.000 0.816 0.760 0.963 0.667 CB 1.171 28 residues pruned to eliminate duplicates Z: 38 28.742 1.960 0.821 0.651 0.919 0.595 CB 1.251 38 residues pruned to eliminate duplicates Z: 50 35.544 2.011 0.828 0.593 0.980 0.633 CB 1.290 50 residues pruned to eliminate duplicates Z: 36 33.778 2.005 0.827 0.696 1.000 0.571 CB 1.303 36 residues pruned to eliminate duplicates Z: 26 29.610 2.050 0.892 0.770 0.960 0.600 CB 1.252 26 residues pruned to eliminate duplicates Z: 61 32.545 1.959 0.731 0.614 0.917 0.667 CB 1.214 61 residues pruned to eliminate duplicates Z: 49 35.081 2.070 0.862 0.621 0.958 0.646 CB 1.222 49 residues pruned to eliminate duplicates Z: 20 27.880 2.063 0.940 0.828 0.947 0.789 CB 1.270 20 residues pruned to eliminate duplicates Z: 28 26.748 2.000 0.815 0.719 0.963 0.630 CB 1.208 28 residues pruned to eliminate duplicates Z: 61 33.147 1.988 0.771 0.584 0.967 0.567 CB 1.160 61 residues pruned to eliminate duplicates Z: 50 35.940 2.037 0.781 0.623 0.959 0.633 CB 1.313 50 residues pruned to eliminate duplicates Z: 49 35.386 2.060 0.833 0.584 0.958 0.646 CB 1.303 49 residues pruned to eliminate duplicates Z: 40 25.781 1.953 0.715 0.604 0.923 0.564 CB 1.209 40 residues pruned to eliminate duplicates Z: 28 25.633 2.000 0.877 0.682 0.926 0.519 CB 1.200 28 residues pruned to eliminate duplicates Z: 28 29.180 1.962 0.959 0.706 1.000 0.481 CB 1.212 28 residues pruned to eliminate duplicates Z: 29 29.411 1.997 0.925 0.727 1.000 0.500 CB 1.179 29 residues pruned to eliminate duplicates Z: 37 27.843 1.950 0.781 0.644 0.944 0.556 CB 1.237 37 residues pruned to eliminate duplicates Z: 50 33.632 2.033 0.813 0.618 0.939 0.694 CB 1.242 50 residues pruned to eliminate duplicates Z: 30 27.000 1.975 0.932 0.689 0.966 0.517 CB 1.145 30 residues pruned to eliminate duplicates Z: 26 27.572 1.988 0.967 0.715 0.960 0.560 CB 1.209 26 residues pruned to eliminate duplicates Z: 60 32.003 1.983 0.799 0.596 0.915 0.610 CB 1.165 60 residues pruned to eliminate duplicates Z: 23 21.226 2.120 0.625 0.444 1.000 0.591 CB 1.391 23 residues pruned to eliminate duplicates Z: 66 36.931 2.078 0.740 0.595 0.877 0.646 CB 1.320 66 residues pruned to eliminate duplicates Z: 49 33.457 2.066 0.745 0.576 0.938 0.667 CB 1.328 49 residues pruned to eliminate duplicates Z: 21 19.263 2.144 0.590 0.406 0.950 0.600 CB 1.469 21 residues pruned to eliminate duplicates Z: 49 34.919 2.056 0.817 0.611 0.958 0.562 CB 1.267 49 residues pruned to eliminate duplicates Z: 52 32.310 2.018 0.727 0.561 0.961 0.667 CB 1.274 52 residues pruned to eliminate duplicates Z: 50 34.252 2.043 0.691 0.585 0.980 0.633 CB 1.332 50 residues pruned to eliminate duplicates Z: 48 35.075 2.088 0.808 0.588 0.957 0.723 CB 1.301 48 residues pruned to eliminate duplicates Z: 22 20.475 2.157 0.567 0.445 0.952 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 47 37.005 2.091 0.813 0.605 0.978 0.652 CB 1.332 47 residues pruned to eliminate duplicates Z: 60 34.971 1.971 0.785 0.594 0.966 0.627 CB 1.224 60 residues pruned to eliminate duplicates Z: 49 34.494 2.064 0.857 0.582 0.917 0.562 CB 1.310 49 residues pruned to eliminate duplicates Z: 21 20.983 2.166 0.629 0.467 0.950 0.650 CB 1.448 21 residues pruned to eliminate duplicates Z: 13 14.204 2.237 0.664 0.455 0.917 0.750 CB 1.258 13 residues pruned to eliminate duplicates Z: 51 37.106 2.040 0.808 0.616 0.980 0.700 CB 1.301 51 residues pruned to eliminate duplicates Z: 14 8.704 1.933 0.438 0.459 0.692 0.692 CB 1.309 14 residues pruned to eliminate duplicates Z: 66 35.292 2.034 0.769 0.577 0.923 0.631 CB 1.224 66 residues pruned to eliminate duplicates Z: 69 39.287 2.094 0.765 0.606 0.897 0.618 CB 1.299 69 residues pruned to eliminate duplicates Z: 57 33.774 2.069 0.760 0.564 0.929 0.661 CB 1.254 57 residues pruned to eliminate duplicates Z: 49 34.562 2.046 0.802 0.572 0.979 0.583 CB 1.289 49 residues pruned to eliminate duplicates Z: 49 34.698 2.061 0.786 0.607 0.958 0.625 CB 1.283 49 residues pruned to eliminate duplicates Z: 40 20.359 2.032 0.567 0.495 0.846 0.538 CB 1.216 40 residues pruned to eliminate duplicates Z: 56 28.012 2.059 0.717 0.539 0.855 0.564 CB 1.203 56 residues pruned to eliminate duplicates Z: 71 34.695 1.998 0.756 0.570 0.914 0.600 CB 1.208 71 residues pruned to eliminate duplicates Z: 78 34.222 2.018 0.661 0.503 0.896 0.519 CB 1.294 78 residues pruned to eliminate duplicates Z: 42 29.409 2.103 0.531 0.577 0.951 0.634 CB 1.392 42 residues pruned to eliminate duplicates Z: 24 14.820 1.964 0.352 0.506 0.826 0.304 CB 1.400 24 residues pruned to eliminate duplicates Z: 60 34.652 2.050 0.520 0.519 0.949 0.542 CB 1.496 60 residues pruned to eliminate duplicates Z: 17 23.288 2.039 0.701 0.780 1.000 0.562 CB 1.312 17 residues pruned to eliminate duplicates Z: 22 25.165 2.048 0.666 0.704 0.952 0.571 CB 1.403 22 residues pruned to eliminate duplicates Z: 17 19.661 2.038 0.585 0.646 0.875 0.500 CB 1.518 17 residues pruned to eliminate duplicates Z: 21 14.560 1.894 0.602 0.620 0.800 0.500 CB 1.198 21 residues pruned to eliminate duplicates Z: 23 16.824 2.022 0.301 0.541 0.909 0.500 CB 1.441 23 residues pruned to eliminate duplicates Z: 16 16.619 2.039 0.406 0.680 0.933 0.467 CB 1.359 16 residues pruned to eliminate duplicates Z: 23 15.127 1.983 0.424 0.420 0.864 0.409 CB 1.438 23 residues pruned to eliminate duplicates Z: 22 13.059 1.960 0.312 0.399 0.952 0.429 CB 1.294 22 residues pruned to eliminate duplicates Z: 72 35.489 2.044 0.686 0.540 0.901 0.648 CB 1.304 72 residues pruned to eliminate duplicates Z: 23 15.761 2.004 0.325 0.436 0.909 0.455 CB 1.487 23 residues pruned to eliminate duplicates Z: 24 18.101 2.022 0.335 0.531 0.957 0.609 CB 1.418 24 residues pruned to eliminate duplicates Z: 44 25.159 2.086 0.525 0.461 0.907 0.442 CB 1.384 44 residues pruned to eliminate duplicates Z: 30 21.436 2.041 0.461 0.498 0.931 0.448 CB 1.437 30 residues pruned to eliminate duplicates Z: 26 21.818 2.054 0.504 0.504 0.960 0.520 CB 1.466 26 residues pruned to eliminate duplicates Z: 26 17.594 2.080 0.259 0.469 0.880 0.480 CB 1.577 26 residues pruned to eliminate duplicates Z: 27 17.811 2.031 0.398 0.454 0.846 0.462 CB 1.524 27 residues pruned to eliminate duplicates Z: 72 37.017 2.105 0.560 0.488 0.930 0.620 CB 1.457 72 residues pruned to eliminate duplicates Z: 30 21.286 2.084 0.436 0.460 0.931 0.552 CB 1.478 30 residues pruned to eliminate duplicates Z: 79 34.035 2.024 0.612 0.523 0.897 0.538 CB 1.286 79 residues pruned to eliminate duplicates Z: 54 34.853 2.079 0.587 0.520 0.925 0.623 CB 1.538 54 residues pruned to eliminate duplicates Z: 34 32.050 2.132 0.572 0.586 0.939 0.727 CB 1.631 34 residues pruned to eliminate duplicates Z: 36 30.806 2.077 0.627 0.561 0.943 0.771 CB 1.541 36 residues pruned to eliminate duplicates Z: 37 31.989 2.060 0.663 0.550 0.972 0.694 CB 1.524 37 residues pruned to eliminate duplicates Z: 36 30.806 2.086 0.618 0.545 0.943 0.686 CB 1.566 36 residues pruned to eliminate duplicates Z: 61 30.345 1.999 0.538 0.456 0.900 0.583 CB 1.482 61 residues pruned to eliminate duplicates Z: 106 52.005 2.078 0.759 0.553 0.943 0.619 CB 1.398 106 residues pruned to eliminate duplicates Z: 39 28.172 2.060 0.524 0.537 0.921 0.632 CB 1.523 39 residues pruned to eliminate duplicates Z: 28 32.579 2.075 0.783 0.597 1.000 0.815 CB 1.545 28 residues pruned to eliminate duplicates Z: 58 34.048 2.061 0.512 0.568 0.912 0.667 CB 1.484 58 residues pruned to eliminate duplicates Z: 35 34.700 2.148 0.617 0.590 0.971 0.765 CB 1.619 35 residues pruned to eliminate duplicates Z: 33 36.374 2.205 0.579 0.636 1.000 0.750 CB 1.625 33 residues pruned to eliminate duplicates Z: 39 29.900 2.042 0.643 0.542 0.947 0.684 CB 1.464 39 residues pruned to eliminate duplicates Z: 38 33.650 2.043 0.689 0.587 0.946 0.649 CB 1.559 38 residues pruned to eliminate duplicates Z: 34 37.569 2.182 0.702 0.614 0.970 0.788 CB 1.629 34 residues pruned to eliminate duplicates Z: 35 35.497 2.102 0.623 0.611 1.000 0.588 CB 1.606 35 residues pruned to eliminate duplicates Z: 43 25.898 2.027 0.510 0.487 0.881 0.643 CB 1.502 43 residues pruned to eliminate duplicates Z: 34 35.940 2.136 0.762 0.596 0.939 0.667 CB 1.614 34 residues pruned to eliminate duplicates Z: 36 36.415 2.105 0.693 0.618 0.971 0.743 CB 1.590 36 residues pruned to eliminate duplicates Z: 35 33.338 2.114 0.663 0.582 0.941 0.706 CB 1.597 35 residues pruned to eliminate duplicates Z: 36 33.239 2.129 0.584 0.606 0.943 0.714 CB 1.598 36 residues pruned to eliminate duplicates Z: 37 34.850 2.059 0.694 0.595 0.944 0.833 CB 1.611 37 residues pruned to eliminate duplicates Z: 36 37.362 2.117 0.721 0.611 0.971 0.714 CB 1.607 36 residues pruned to eliminate duplicates Z: 67 41.046 2.107 0.621 0.543 0.924 0.606 CB 1.535 67 residues pruned to eliminate duplicates Z: 35 36.333 2.163 0.656 0.606 0.971 0.794 CB 1.620 35 residues pruned to eliminate duplicates Z: 48 37.663 2.172 0.642 0.556 0.936 0.638 CB 1.558 41 residues pruned to eliminate duplicates Z: 10 12.993 1.812 0.588 0.805 1.000 0.889 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 11.768 1.840 0.492 0.694 1.000 0.778 CB 1.197 10 residues pruned to eliminate duplicates Z: 14 8.198 1.724 0.359 0.617 0.846 0.538 CB 1.027 14 residues pruned to eliminate duplicates Z: 39 27.734 1.971 0.575 0.687 0.974 0.763 CB 1.254 39 residues pruned to eliminate duplicates Z: 29 26.809 2.020 0.538 0.796 1.000 0.893 CB 1.259 29 residues pruned to eliminate duplicates Z: 19 9.006 1.700 0.469 0.517 0.944 0.722 CB 0.884 19 residues pruned to eliminate duplicates Z: 85 38.898 2.010 0.575 0.597 0.905 0.690 CB 1.351 85 residues pruned to eliminate duplicates Z: 15 11.169 1.720 0.525 0.594 1.000 0.571 CB 1.040 15 residues pruned to eliminate duplicates Z: 68 40.446 2.025 0.732 0.625 0.925 0.687 CB 1.353 68 residues pruned to eliminate duplicates Z: 58 35.911 2.056 0.663 0.625 0.930 0.702 CB 1.331 58 residues pruned to eliminate duplicates Z: 39 30.166 1.982 0.781 0.695 0.974 0.737 CB 1.192 39 residues pruned to eliminate duplicates Z: 38 29.476 2.023 0.788 0.624 0.892 0.703 CB 1.336 38 residues pruned to eliminate duplicates Z: 77 38.779 2.036 0.600 0.587 0.908 0.684 CB 1.385 77 residues pruned to eliminate duplicates Z: 47 32.708 1.982 0.717 0.658 0.957 0.739 CB 1.279 53 residues pruned to eliminate duplicates Z: 21 32.481 2.164 0.986 0.859 0.900 0.800 CB 1.382 21 residues pruned to eliminate duplicates Z: 61 35.863 2.022 0.631 0.611 0.950 0.683 CB 1.330 61 residues pruned to eliminate duplicates Z: 50 33.485 2.023 0.727 0.562 0.959 0.653 CB 1.344 50 residues pruned to eliminate duplicates Z: 45 28.249 1.942 0.726 0.626 0.955 0.795 CB 1.182 45 residues pruned to eliminate duplicates Z: 82 44.166 2.066 0.690 0.614 0.901 0.617 CB 1.400 82 residues pruned to eliminate duplicates Z: 72 39.166 2.031 0.718 0.574 0.915 0.634 CB 1.355 72 residues pruned to eliminate duplicates Z: 19 36.534 2.149 1.172 0.900 1.000 0.833 CB 1.318 19 residues pruned to eliminate duplicates Z: 28 29.689 2.062 0.887 0.738 0.963 0.741 CB 1.232 28 residues pruned to eliminate duplicates Z: 60 33.060 2.006 0.709 0.617 0.915 0.695 CB 1.227 60 residues pruned to eliminate duplicates Z: 36 31.225 2.006 0.802 0.688 0.971 0.543 CB 1.265 36 residues pruned to eliminate duplicates Z: 31 29.626 2.020 0.877 0.773 0.933 0.833 CB 1.201 31 residues pruned to eliminate duplicates Z: 37 32.768 2.003 0.928 0.673 0.944 0.667 CB 1.276 37 residues pruned to eliminate duplicates Z: 111 57.997 2.130 0.684 0.601 0.936 0.627 CB 1.495 111 residues pruned to eliminate duplicates Z: 74 38.197 2.072 0.723 0.571 0.863 0.630 CB 1.355 74 residues pruned to eliminate duplicates Z: 61 34.641 2.013 0.734 0.621 0.917 0.667 CB 1.247 61 residues pruned to eliminate duplicates Z: 71 45.079 2.104 0.674 0.627 0.943 0.643 CB 1.440 71 residues pruned to eliminate duplicates Z: 61 37.984 2.018 0.761 0.604 0.933 0.650 CB 1.340 61 residues pruned to eliminate duplicates Z: 39 29.798 1.983 0.789 0.665 0.947 0.553 CB 1.234 39 residues pruned to eliminate duplicates Z: 28 31.097 2.087 0.784 0.728 0.963 0.778 CB 1.359 28 residues pruned to eliminate duplicates Z: 59 31.492 2.046 0.561 0.510 0.914 0.603 CB 1.403 59 residues pruned to eliminate duplicates Z: 74 46.924 2.103 0.768 0.609 0.918 0.712 CB 1.451 74 residues pruned to eliminate duplicates Z: 36 34.847 2.054 0.821 0.695 0.971 0.629 CB 1.357 36 residues pruned to eliminate duplicates Z: 37 34.417 2.017 0.828 0.684 0.972 0.694 CB 1.351 37 residues pruned to eliminate duplicates Z: 80 42.629 2.033 0.667 0.611 0.937 0.722 CB 1.359 80 residues pruned to eliminate duplicates Z: 84 40.235 2.011 0.681 0.565 0.892 0.614 CB 1.376 84 residues pruned to eliminate duplicates Z: 35 32.243 2.061 0.808 0.694 0.912 0.676 CB 1.363 35 residues pruned to eliminate duplicates Z: 49 35.645 2.076 0.695 0.620 0.938 0.688 CB 1.393 49 residues pruned to eliminate duplicates Z: 74 35.642 1.997 0.643 0.535 0.877 0.548 CB 1.400 74 residues pruned to eliminate duplicates Z: 93 41.284 2.084 0.519 0.487 0.902 0.641 CB 1.526 93 residues pruned to eliminate duplicates Z: 41 26.761 1.961 0.660 0.580 0.925 0.650 CB 1.302 41 residues pruned to eliminate duplicates Z: 46 37.020 2.092 0.694 0.601 0.978 0.533 CB 1.446 46 residues pruned to eliminate duplicates Z: 48 37.420 2.106 0.748 0.620 0.936 0.681 CB 1.414 48 residues pruned to eliminate duplicates Z: 69 35.985 2.001 0.698 0.576 0.956 0.676 CB 1.248 69 residues pruned to eliminate duplicates Z: 26 18.635 2.038 0.497 0.462 0.920 0.680 CB 1.380 26 residues pruned to eliminate duplicates Z: 50 37.079 2.044 0.782 0.611 0.939 0.633 CB 1.395 50 residues pruned to eliminate duplicates Z: 56 40.460 2.079 0.746 0.573 1.000 0.582 CB 1.401 56 residues pruned to eliminate duplicates Z: 58 38.689 2.074 0.666 0.592 0.982 0.719 CB 1.382 58 residues pruned to eliminate duplicates Z: 48 36.276 2.091 0.764 0.611 0.957 0.660 CB 1.348 48 residues pruned to eliminate duplicates Z: 69 40.163 2.047 0.715 0.572 0.912 0.632 CB 1.418 69 residues pruned to eliminate duplicates Z: 85 39.066 2.022 0.634 0.571 0.929 0.631 CB 1.297 85 residues pruned to eliminate duplicates Z: 22 17.187 2.113 0.708 0.414 0.810 0.571 CB 1.403 22 residues pruned to eliminate duplicates Z: 22 13.841 1.943 0.472 0.401 0.905 0.524 CB 1.295 22 residues pruned to eliminate duplicates Z: 69 32.953 2.009 0.607 0.559 0.838 0.500 CB 1.394 69 residues pruned to eliminate duplicates Z: 39 31.677 2.109 0.736 0.475 0.921 0.500 CB 1.562 39 residues pruned to eliminate duplicates Z: 68 36.333 2.039 0.616 0.560 0.925 0.672 CB 1.373 68 residues pruned to eliminate duplicates Z: 63 35.106 2.033 0.773 0.543 0.871 0.565 CB 1.361 63 residues pruned to eliminate duplicates Z: 110 51.757 2.057 0.674 0.538 0.927 0.578 CB 1.497 110 residues pruned to eliminate duplicates Z: 80 42.603 2.030 0.736 0.597 0.937 0.671 CB 1.323 80 residues pruned to eliminate duplicates Z: 41 27.650 2.106 0.561 0.522 0.900 0.550 CB 1.445 41 residues pruned to eliminate duplicates Z: 110 55.123 2.128 0.678 0.590 0.917 0.624 CB 1.480 110 residues pruned to eliminate duplicates Z: 75 41.522 2.076 0.686 0.574 0.905 0.608 CB 1.418 75 residues pruned to eliminate duplicates Z: 22 23.970 1.976 0.544 0.660 0.952 0.524 CB 1.551 22 residues pruned to eliminate duplicates Z: 59 41.010 2.131 0.554 0.562 0.948 0.655 CB 1.615 59 residues pruned to eliminate duplicates Z: 19 17.070 1.906 0.506 0.602 0.944 0.389 CB 1.346 19 residues pruned to eliminate duplicates Z: 22 19.777 1.988 0.482 0.651 0.905 0.619 CB 1.406 22 residues pruned to eliminate duplicates Z: 15 21.708 2.049 0.492 0.679 1.000 0.571 CB 1.610 15 residues pruned to eliminate duplicates Z: 87 41.013 1.996 0.642 0.606 0.930 0.640 CB 1.311 87 residues pruned to eliminate duplicates Z: 15 24.434 2.101 0.575 0.737 0.929 0.571 CB 1.718 15 residues pruned to eliminate duplicates Z: 23 20.044 1.978 0.565 0.609 0.864 0.409 CB 1.442 23 residues pruned to eliminate duplicates Z: 22 17.779 1.997 0.413 0.655 0.857 0.619 CB 1.389 22 residues pruned to eliminate duplicates Z: 40 31.734 2.098 0.655 0.565 0.923 0.615 CB 1.488 40 residues pruned to eliminate duplicates Z: 85 41.893 2.039 0.667 0.591 0.905 0.643 CB 1.362 85 residues pruned to eliminate duplicates Z: 18 22.022 1.994 0.522 0.684 1.000 0.529 CB 1.486 18 residues pruned to eliminate duplicates Z: 23 19.749 1.934 0.496 0.645 0.909 0.545 CB 1.398 23 residues pruned to eliminate duplicates Z: 25 16.682 1.904 0.490 0.542 0.917 0.375 CB 1.257 25 residues pruned to eliminate duplicates Z: 25 17.908 1.881 0.502 0.605 0.917 0.667 CB 1.277 25 residues pruned to eliminate duplicates Z: 73 34.394 2.007 0.642 0.536 0.903 0.569 CB 1.315 73 residues pruned to eliminate duplicates Z: 7 3.128 1.663 0.482 0.396 0.833 0.500 CB 0.694 7 residues pruned to eliminate duplicates Z: 12 5.772 1.599 0.425 0.191 0.909 0.273 CA 1.217 12 residues pruned to eliminate duplicates Z: 6 6.058 1.790 0.622 0.424 0.800 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 58 44.761 2.152 0.605 0.591 0.947 0.667 CB 1.661 58 residues pruned to eliminate duplicates Z: 39 33.694 2.128 0.645 0.531 0.895 0.632 CB 1.693 39 residues pruned to eliminate duplicates Z: 37 37.131 2.139 0.720 0.580 0.917 0.639 CB 1.699 37 residues pruned to eliminate duplicates Z: 38 35.062 2.162 0.540 0.565 0.973 0.649 CA 1.671 38 residues pruned to eliminate duplicates Z: 37 32.867 2.196 0.507 0.543 0.917 0.667 CA 1.732 37 residues pruned to eliminate duplicates Z: 36 39.116 2.239 0.614 0.572 0.943 0.686 CB 1.811 36 residues pruned to eliminate duplicates Z: 37 35.851 2.171 0.613 0.595 0.889 0.694 CB 1.752 37 residues pruned to eliminate duplicates Z: 36 40.733 2.226 0.649 0.587 0.971 0.600 CB 1.778 36 residues pruned to eliminate duplicates Z: 35 36.923 2.252 0.606 0.585 0.912 0.647 CB 1.769 35 residues pruned to eliminate duplicates Z: 57 39.902 2.149 0.520 0.597 0.929 0.589 CB 1.603 57 residues pruned to eliminate duplicates Z: 36 33.389 2.202 0.540 0.541 0.943 0.600 CB 1.695 36 residues pruned to eliminate duplicates Z: 58 42.056 2.132 0.623 0.597 0.930 0.667 CB 1.578 58 residues pruned to eliminate duplicates Z: 35 39.514 2.261 0.633 0.598 0.971 0.735 CB 1.722 35 residues pruned to eliminate duplicates Z: 36 38.354 2.230 0.547 0.595 1.000 0.629 CB 1.716 36 residues pruned to eliminate duplicates Z: 16 17.498 2.217 0.466 0.419 0.933 0.467 CB 1.621 16 residues pruned to eliminate duplicates Z: 37 36.925 2.182 0.610 0.576 0.972 0.722 CB 1.675 37 residues pruned to eliminate duplicates Z: 21 25.122 2.094 0.667 0.557 0.900 0.700 CB 1.692 21 residues pruned to eliminate duplicates Z: 36 35.027 2.177 0.610 0.564 0.943 0.600 CB 1.683 36 residues pruned to eliminate duplicates Z: 37 36.187 2.209 0.539 0.578 0.944 0.667 CB 1.743 37 residues pruned to eliminate duplicates Z: 35 37.342 2.251 0.578 0.581 0.971 0.676 CB 1.717 35 residues pruned to eliminate duplicates Z: 36 37.556 2.185 0.600 0.596 0.943 0.629 CB 1.757 36 residues pruned to eliminate duplicates Z: 36 41.840 2.247 0.735 0.607 0.971 0.714 CB 1.688 36 residues pruned to eliminate duplicates Z: 37 41.406 2.203 0.731 0.576 1.000 0.611 CB 1.681 37 residues pruned to eliminate duplicates Z: 36 38.305 2.225 0.773 0.568 0.914 0.571 CB 1.680 36 residues pruned to eliminate duplicates Z: 38 36.825 2.139 0.695 0.564 1.000 0.622 CB 1.569 38 residues pruned to eliminate duplicates Z: 37 34.511 2.144 0.629 0.566 0.944 0.611 CB 1.636 37 residues pruned to eliminate duplicates Z: 37 39.994 2.220 0.716 0.590 0.944 0.778 CB 1.699 37 residues pruned to eliminate duplicates Z: 42 34.662 2.137 0.683 0.569 0.927 0.610 CB 1.519 42 residues pruned to eliminate duplicates Z: 37 32.599 2.200 0.603 0.542 0.917 0.611 CB 1.613 37 residues pruned to eliminate duplicates Z: 37 35.072 2.185 0.518 0.585 0.944 0.583 CB 1.720 37 residues pruned to eliminate duplicates Z: 36 40.696 2.236 0.825 0.570 0.943 0.571 CB 1.671 36 residues pruned to eliminate duplicates Z: 36 36.981 2.232 0.516 0.604 1.000 0.714 CB 1.674 36 residues pruned to eliminate duplicates Z: 58 43.102 2.064 0.667 0.599 0.965 0.561 CB 1.565 58 residues pruned to eliminate duplicates Z: 35 39.818 2.253 0.565 0.608 1.000 0.706 CB 1.747 35 residues pruned to eliminate duplicates Z: 37 40.795 2.196 0.675 0.611 1.000 0.750 CB 1.664 37 residues pruned to eliminate duplicates 237 residues left after pruning, divided into chains as follows: A: 115 B: 122 CC for partial structure against native data = 46.32 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.393, Connect. = 0.761 for dens.mod. cycle 1 = 0.306, Contrast = 0.452, Connect. = 0.786 for dens.mod. cycle 2 = 0.307, Contrast = 0.547, Connect. = 0.809 for dens.mod. cycle 3 = 0.307, Contrast = 0.551, Connect. = 0.808 for dens.mod. cycle 4 = 0.307, Contrast = 0.563, Connect. = 0.809 for dens.mod. cycle 5 = 0.307, Contrast = 0.565, Connect. = 0.809 for dens.mod. cycle 6 = 0.307, Contrast = 0.571, Connect. = 0.810 for dens.mod. cycle 7 = 0.307, Contrast = 0.572, Connect. = 0.811 for dens.mod. cycle 8 = 0.307, Contrast = 0.575, Connect. = 0.811 for dens.mod. cycle 9 = 0.307, Contrast = 0.576, Connect. = 0.812 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.17 - 3.30 - 2.87 - 2.61 - 2.42 - 2.27 - 2.15 - 2.04 - 1.94 - 1.82 0.726 0.660 0.643 0.665 0.664 0.670 0.666 0.676 0.628 0.562 0.927 0.841 0.820 0.848 0.847 0.850 0.848 0.861 0.835 0.748 N 2149 2137 2195 2102 2135 2211 2158 2225 2165 1940 Estimated mean FOM = 0.657 Pseudo-free CC = 67.75 % Best trace (cycle 1 with CC 47.87%) was saved as ./2oc6-1.8-parrot-hancs/2oc6-1.8-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.8 - FFTs and peak-searches 13.3 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 652.6 - Tripeptide search 5100.1 - Chain tracing 0.0 - NCS analysis 7.0 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:03:55 Total time: 5775.40 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 96.71 Used memory is bytes: 15004528