++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:01:24 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.ins Phases from ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phi Native data from ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.hkl Listing output to ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.lst Phases output to ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phs Poly-Ala trace output to ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 26455 Reflections read from file ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.phi 26455 Reflections read from file ./2i8d-1.7-parrot-noncs/2i8d-1.7-parrot-noncs.hkl 26455 Unique data, highest resolution = 1.852 Angstroms Anisotropic scaling: intensities multiplied by 0.000344h^2 +0.000009k^2 -0.000074l^2 +0.000000kl +0.000000hl +0.000000hk 50 Reflections with d > 2.052 and 0 in range 2.052 > d > 1.852 added Density sharpening factor set to 0.97 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.746 = 0.300, Contrast = 0.515, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.691, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1320 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.171 2.018 0.875 0.850 0.938 0.688 CB 1.419 B: 19 51.945 2.249 1.365 0.900 1.000 0.778 CA 1.644 C: 15 33.272 2.139 0.874 0.881 1.000 0.714 CB 1.606 17 residues pruned to eliminate duplicates D: 18 25.123 2.022 0.901 0.788 0.941 0.706 CB 1.308 E: 17 23.807 2.103 0.802 0.809 0.938 0.750 CB 1.279 16 residues pruned to eliminate duplicates F: 15 36.471 2.206 0.909 0.848 1.000 0.643 CB 1.718 15 residues pruned to eliminate duplicates G: 17 29.097 2.089 0.737 0.813 0.938 0.688 CB 1.628 17 residues pruned to eliminate duplicates H: 19 36.342 2.139 1.353 0.895 0.889 0.611 CB 1.372 I: 19 43.305 2.240 1.295 0.859 0.944 0.778 CB 1.547 19 residues pruned to eliminate duplicates J: 18 50.373 2.312 1.545 0.891 0.941 0.706 CB 1.586 18 residues pruned to eliminate duplicates K: 19 43.838 2.231 1.287 0.837 1.000 0.722 CB 1.515 19 residues pruned to eliminate duplicates L: 18 23.824 2.125 0.514 0.781 0.941 0.706 CB 1.489 18 residues pruned to eliminate duplicates M: 19 48.438 2.241 1.430 0.852 1.000 0.778 CB 1.551 19 residues pruned to eliminate duplicates N: 17 29.888 2.114 0.879 0.836 1.000 0.812 CB 1.408 19 residues pruned to eliminate duplicates O: 22 46.608 2.142 1.361 0.852 1.000 0.762 CB 1.487 P: 17 33.870 2.119 0.921 0.816 0.938 0.562 CA 1.686 17 residues pruned to eliminate duplicates Q: 19 45.274 2.236 1.246 0.902 1.000 0.889 CB 1.516 18 residues pruned to eliminate duplicates R: 18 48.334 2.312 1.320 0.862 1.000 0.706 CB 1.605 18 residues pruned to eliminate duplicates S: 17 28.487 2.114 0.966 0.804 0.875 0.625 CB 1.502 17 residues pruned to eliminate duplicates T: 19 37.655 2.219 0.910 0.846 1.000 0.833 CB 1.555 19 residues pruned to eliminate duplicates U: 19 42.705 2.247 1.077 0.874 1.000 0.778 CA 1.570 19 residues pruned to eliminate duplicates V: 20 39.448 2.193 1.206 0.822 0.947 0.789 CB 1.494 19 residues pruned to eliminate duplicates W: 17 35.099 2.099 0.938 0.843 1.000 0.812 CA 1.607 15 residues pruned to eliminate duplicates X: 17 34.070 2.142 0.856 0.833 1.000 0.812 CB 1.608 16 residues pruned to eliminate duplicates Y: 20 38.042 2.221 1.137 0.843 0.947 0.684 CB 1.446 20 residues pruned to eliminate duplicates Z: 19 42.430 2.147 1.338 0.906 0.944 0.778 CB 1.500 19 residues pruned to eliminate duplicates Z: 33 32.308 2.069 0.916 0.657 0.938 0.594 CB 1.327 17 residues pruned to eliminate duplicates Z: 9 21.327 2.211 0.642 0.917 1.000 0.875 CB 1.465 Z: 18 42.586 2.219 1.293 0.938 0.941 0.882 CB 1.500 18 residues pruned to eliminate duplicates Z: 41 38.271 2.152 0.963 0.573 0.900 0.675 CB 1.484 35 residues pruned to eliminate duplicates Z: 17 29.495 2.115 0.727 0.870 1.000 0.812 CB 1.473 18 residues pruned to eliminate duplicates Z: 9 17.843 2.114 0.721 0.835 0.875 0.750 CB 1.485 9 residues pruned to eliminate duplicates Z: 115 73.332 2.175 1.092 0.591 0.956 0.684 CB 1.447 65 residues pruned to eliminate duplicates Z: 19 45.252 2.270 1.306 0.859 0.944 0.833 CB 1.587 19 residues pruned to eliminate duplicates Z: 21 47.705 2.217 1.351 0.856 1.000 0.750 CB 1.509 22 residues pruned to eliminate duplicates Z: 19 22.682 1.990 0.670 0.731 0.944 0.500 CB 1.384 19 residues pruned to eliminate duplicates Z: 22 40.283 2.194 1.185 0.849 0.905 0.810 CB 1.503 22 residues pruned to eliminate duplicates Z: 17 33.237 2.138 0.863 0.825 1.000 0.750 CB 1.575 17 residues pruned to eliminate duplicates Z: 16 25.650 2.062 0.769 0.863 0.867 0.733 CB 1.537 16 residues pruned to eliminate duplicates Z: 19 40.989 2.264 1.141 0.839 1.000 0.778 CB 1.489 19 residues pruned to eliminate duplicates Z: 17 34.467 2.092 0.992 0.809 1.000 0.688 CA 1.579 17 residues pruned to eliminate duplicates Z: 38 39.241 2.129 1.107 0.561 0.892 0.649 CB 1.520 38 residues pruned to eliminate duplicates Z: 19 42.151 2.265 1.239 0.860 1.000 0.611 CB 1.441 19 residues pruned to eliminate duplicates Z: 36 42.573 2.183 1.184 0.584 0.914 0.714 CB 1.523 36 residues pruned to eliminate duplicates Z: 90 56.125 2.130 0.863 0.621 0.921 0.697 CB 1.452 148 residues pruned to eliminate duplicates Z: 14 17.748 2.099 1.337 0.564 0.692 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 65 54.646 2.153 0.924 0.642 0.969 0.734 CB 1.491 Z: 23 39.172 2.111 1.215 0.799 0.955 0.773 CB 1.441 23 residues pruned to eliminate duplicates Z: 20 33.239 2.077 1.063 0.889 0.947 0.842 CB 1.353 20 residues pruned to eliminate duplicates Z: 63 53.779 2.218 1.008 0.634 0.903 0.710 CB 1.498 63 residues pruned to eliminate duplicates Z: 9 10.622 1.967 0.999 0.376 0.750 0.750 C 1.455 Z: 17 29.555 2.115 0.834 0.839 0.938 0.750 CB 1.517 17 residues pruned to eliminate duplicates Z: 18 42.495 2.258 1.045 0.899 1.000 0.882 CB 1.597 18 residues pruned to eliminate duplicates Z: 15 27.416 2.242 0.531 0.837 1.000 0.714 CB 1.597 15 residues pruned to eliminate duplicates Z: 17 29.556 1.969 0.802 0.957 1.000 1.000 CB 1.430 Z: 9 24.819 2.200 0.928 0.892 1.000 0.750 CB 1.487 9 residues pruned to eliminate duplicates Z: 19 44.254 2.279 1.181 0.869 0.944 0.778 CB 1.624 26 residues pruned to eliminate duplicates Z: 20 42.302 2.227 1.118 0.849 1.000 0.842 CB 1.525 20 residues pruned to eliminate duplicates Z: 17 28.901 2.128 0.869 0.858 0.938 0.750 CB 1.428 17 residues pruned to eliminate duplicates Z: 48 34.172 2.009 0.847 0.553 0.957 0.596 CB 1.332 26 residues pruned to eliminate duplicates Z: 10 21.215 1.927 0.749 0.792 1.000 0.667 CB 1.625 10 residues pruned to eliminate duplicates Z: 61 57.979 2.183 0.977 0.644 0.983 0.583 CB 1.541 58 residues pruned to eliminate duplicates Z: 16 23.884 2.209 0.462 0.801 0.933 0.800 CA 1.572 16 residues pruned to eliminate duplicates Z: 10 17.307 2.036 0.751 0.773 0.889 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 77 61.250 2.150 1.074 0.614 0.974 0.592 CB 1.453 77 residues pruned to eliminate duplicates Z: 60 57.859 2.205 1.022 0.645 0.966 0.763 CB 1.527 61 residues pruned to eliminate duplicates Z: 20 37.403 2.203 1.128 0.846 0.947 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 8 22.664 2.255 0.673 0.903 1.000 1.000 CB 1.618 8 residues pruned to eliminate duplicates Z: 48 43.056 2.161 0.996 0.578 0.936 0.617 CB 1.442 48 residues pruned to eliminate duplicates Z: 36 46.735 2.187 1.125 0.609 0.971 0.657 CB 1.579 35 residues pruned to eliminate duplicates Z: 17 32.746 2.085 0.947 0.808 1.000 0.625 CA 1.542 17 residues pruned to eliminate duplicates Z: 8 27.247 2.317 0.857 0.792 1.000 0.857 CB 1.853 8 residues pruned to eliminate duplicates Z: 16 25.734 2.154 0.837 0.838 0.933 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 9 19.879 2.150 0.876 0.710 1.000 0.875 CB 1.440 10 residues pruned to eliminate duplicates Z: 43 32.515 2.059 0.811 0.519 0.905 0.643 CB 1.459 43 residues pruned to eliminate duplicates Z: 20 37.507 2.132 1.072 0.841 0.947 0.789 CB 1.533 20 residues pruned to eliminate duplicates Z: 42 41.036 2.098 1.157 0.626 0.878 0.537 CB 1.433 42 residues pruned to eliminate duplicates Z: 21 31.238 2.158 0.683 0.832 1.000 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 60 61.367 2.220 1.065 0.673 0.949 0.746 CB 1.565 61 residues pruned to eliminate duplicates Z: 22 21.127 2.175 0.798 0.502 0.905 0.667 CB 1.300 22 residues pruned to eliminate duplicates Z: 16 48.376 2.258 1.320 0.955 1.000 0.933 CB 1.639 16 residues pruned to eliminate duplicates Z: 18 44.636 2.224 1.197 0.949 1.000 0.941 CB 1.529 18 residues pruned to eliminate duplicates Z: 9 14.421 2.112 0.434 0.814 0.875 0.625 CB 1.465 9 residues pruned to eliminate duplicates Z: 62 52.809 2.197 1.008 0.578 0.967 0.672 CB 1.470 62 residues pruned to eliminate duplicates Z: 19 40.857 2.249 1.021 0.885 1.000 0.944 CB 1.530 19 residues pruned to eliminate duplicates Z: 9 8.569 1.798 1.367 0.456 0.750 0.625 CB 0.993 9 residues pruned to eliminate duplicates Z: 19 40.379 2.276 1.111 0.849 1.000 0.778 CB 1.469 19 residues pruned to eliminate duplicates Z: 40 32.641 2.049 0.930 0.508 0.897 0.615 CB 1.461 40 residues pruned to eliminate duplicates Z: 44 34.389 2.102 0.995 0.522 0.907 0.651 CB 1.350 44 residues pruned to eliminate duplicates Z: 19 32.112 2.212 0.911 0.845 0.889 0.889 CB 1.497 19 residues pruned to eliminate duplicates Z: 19 30.445 1.847 0.914 0.952 1.000 0.889 CB 1.398 19 residues pruned to eliminate duplicates Z: 49 36.454 2.024 0.849 0.577 0.917 0.542 CB 1.424 40 residues pruned to eliminate duplicates Z: 17 29.519 2.105 0.678 0.822 0.938 0.812 CA 1.686 17 residues pruned to eliminate duplicates Z: 19 39.076 2.264 1.113 0.877 0.944 0.722 CB 1.481 19 residues pruned to eliminate duplicates Z: 40 23.453 2.106 0.670 0.474 0.923 0.538 CB 1.187 40 residues pruned to eliminate duplicates Z: 35 38.665 2.158 1.066 0.576 0.912 0.706 CB 1.517 35 residues pruned to eliminate duplicates Z: 17 31.280 1.955 0.843 0.948 1.000 0.750 CB 1.499 17 residues pruned to eliminate duplicates Z: 18 28.949 1.901 0.859 0.948 1.000 0.941 CB 1.371 17 residues pruned to eliminate duplicates Z: 35 29.890 1.917 0.855 0.630 0.971 0.588 CB 1.314 35 residues pruned to eliminate duplicates Z: 51 48.273 2.157 1.012 0.639 0.920 0.700 CB 1.501 49 residues pruned to eliminate duplicates Z: 11 3.900 1.646 0.340 0.332 0.700 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 62 54.667 2.181 0.994 0.622 0.934 0.607 CB 1.535 62 residues pruned to eliminate duplicates Z: 19 40.180 2.238 0.971 0.866 1.000 0.722 CB 1.571 32 residues pruned to eliminate duplicates Z: 18 45.176 2.242 1.322 0.945 0.941 0.824 CB 1.547 18 residues pruned to eliminate duplicates Z: 19 44.493 2.225 1.243 0.858 1.000 0.833 CB 1.547 19 residues pruned to eliminate duplicates Z: 12 14.327 1.894 0.802 0.474 1.000 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 15 29.195 2.247 0.626 0.874 1.000 0.929 CB 1.554 15 residues pruned to eliminate duplicates Z: 25 19.463 2.053 0.807 0.469 0.833 0.667 CB 1.327 25 residues pruned to eliminate duplicates Z: 15 35.329 2.244 0.926 0.853 1.000 0.857 CB 1.614 15 residues pruned to eliminate duplicates Z: 9 19.191 1.833 0.813 0.911 1.000 0.875 CB 1.447 9 residues pruned to eliminate duplicates Z: 135 70.137 2.152 1.003 0.572 0.910 0.597 CB 1.440 195 residues pruned to eliminate duplicates Z: 19 38.727 2.232 0.882 0.878 1.000 0.889 CB 1.577 19 residues pruned to eliminate duplicates Z: 20 38.090 2.206 0.997 0.857 1.000 0.842 CB 1.462 20 residues pruned to eliminate duplicates Z: 21 42.678 2.189 1.218 0.844 1.000 0.700 CB 1.463 Z: 6 6.841 1.612 0.232 0.683 1.000 0.800 C 1.303 Z: 37 35.087 2.145 0.949 0.557 0.917 0.667 CB 1.444 37 residues pruned to eliminate duplicates Z: 19 26.469 1.956 0.845 0.843 1.000 0.833 CB 1.287 19 residues pruned to eliminate duplicates Z: 17 53.043 2.332 1.626 0.934 0.938 0.938 CB 1.611 17 residues pruned to eliminate duplicates Z: 47 38.703 2.109 1.031 0.580 0.870 0.630 CB 1.419 47 residues pruned to eliminate duplicates Z: 17 28.650 1.900 0.875 0.956 1.000 0.938 CB 1.381 17 residues pruned to eliminate duplicates Z: 109 64.712 2.084 1.047 0.614 0.954 0.667 CB 1.373 109 residues pruned to eliminate duplicates Z: 19 48.707 2.208 1.534 0.863 1.000 0.778 CB 1.505 19 residues pruned to eliminate duplicates Z: 6 4.147 1.510 0.174 0.532 0.800 0.800 CB 1.267 Z: 17 25.520 1.941 0.675 0.944 1.000 0.812 CB 1.359 17 residues pruned to eliminate duplicates Z: 7 2.127 1.498 0.812 0.371 0.833 0.500 CB 0.441 7 residues pruned to eliminate duplicates Z: 15 5.506 1.787 0.493 0.215 0.786 0.571 CB 0.981 15 residues pruned to eliminate duplicates Z: 11 7.911 1.756 0.386 0.276 0.900 0.200 CA 1.472 Z: 18 29.208 1.953 1.053 0.897 0.941 0.647 CB 1.344 18 residues pruned to eliminate duplicates Z: 16 37.858 2.117 1.044 0.795 1.000 0.667 CA 1.744 16 residues pruned to eliminate duplicates Z: 39 45.632 2.121 1.088 0.728 0.974 0.474 CB 1.398 21 residues pruned to eliminate duplicates Z: 18 24.163 1.859 0.658 0.930 1.000 0.824 CB 1.330 18 residues pruned to eliminate duplicates Z: 16 35.428 2.110 0.966 0.804 1.000 0.733 CA 1.690 16 residues pruned to eliminate duplicates Z: 86 57.881 2.138 1.010 0.620 0.929 0.588 CB 1.403 79 residues pruned to eliminate duplicates Z: 8 24.692 2.286 0.946 0.900 1.000 0.714 CB 1.499 8 residues pruned to eliminate duplicates Z: 18 29.672 1.895 0.993 0.954 1.000 0.824 CB 1.311 18 residues pruned to eliminate duplicates Z: 21 45.461 2.159 1.306 0.852 1.000 0.250 CB 1.511 21 residues pruned to eliminate duplicates 6 1.753 1.654 0.652 0.579 1.000 0.600 CB 0.266 ? Z: 34 33.670 1.996 0.948 0.674 1.000 0.697 CB 1.284 34 residues pruned to eliminate duplicates Z: 8 6.456 1.833 0.467 0.456 0.857 0.429 CB 1.108 8 residues pruned to eliminate duplicates Z: 17 27.909 1.967 0.763 0.944 1.000 0.750 CB 1.394 17 residues pruned to eliminate duplicates Z: 12 15.807 2.121 0.675 0.431 1.000 0.727 CB 1.441 12 residues pruned to eliminate duplicates Z: 16 36.561 2.194 0.819 0.851 1.000 0.933 CB 1.751 16 residues pruned to eliminate duplicates Z: 29 41.690 2.245 1.175 0.666 0.929 0.679 CB 1.490 29 residues pruned to eliminate duplicates Z: 51 47.572 2.182 1.056 0.570 0.960 0.640 CB 1.460 51 residues pruned to eliminate duplicates Z: 37 32.154 2.125 1.132 0.549 0.833 0.472 CB 1.354 37 residues pruned to eliminate duplicates Z: 15 18.350 2.203 0.968 0.441 0.857 0.643 CB 1.402 15 residues pruned to eliminate duplicates Z: 6 4.965 1.400 0.150 0.809 1.000 0.800 CA 1.053 6 residues pruned to eliminate duplicates Z: 30 48.801 2.178 1.272 0.795 0.966 0.793 CB 1.465 30 residues pruned to eliminate duplicates Z: 15 31.860 2.215 0.861 0.827 0.929 0.786 CB 1.677 15 residues pruned to eliminate duplicates Z: 67 49.080 2.125 0.923 0.618 0.909 0.712 CB 1.454 67 residues pruned to eliminate duplicates Z: 17 25.503 1.892 0.736 0.925 1.000 0.875 CB 1.362 17 residues pruned to eliminate duplicates Z: 41 35.304 2.077 0.974 0.584 0.900 0.700 CB 1.396 41 residues pruned to eliminate duplicates Z: 55 43.147 2.116 0.922 0.545 0.963 0.667 CB 1.435 55 residues pruned to eliminate duplicates Z: 19 37.529 2.093 1.088 0.919 0.944 0.889 CB 1.511 19 residues pruned to eliminate duplicates Z: 9 17.211 2.138 0.693 0.851 0.875 0.750 CB 1.423 9 residues pruned to eliminate duplicates Z: 16 25.856 1.939 0.965 0.931 0.933 0.800 CB 1.312 16 residues pruned to eliminate duplicates Z: 9 11.206 1.841 1.077 0.563 0.875 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 10 17.872 1.998 0.629 0.868 1.000 0.889 CA 1.337 10 residues pruned to eliminate duplicates Z: 19 38.936 2.264 1.056 0.889 1.000 0.833 CB 1.419 19 residues pruned to eliminate duplicates Z: 17 28.565 1.981 0.828 0.929 1.000 0.875 CB 1.380 17 residues pruned to eliminate duplicates Z: 75 60.257 2.201 0.989 0.617 0.959 0.649 CB 1.493 75 residues pruned to eliminate duplicates Z: 36 38.513 2.146 0.993 0.588 0.943 0.714 CB 1.484 36 residues pruned to eliminate duplicates Z: 20 37.860 2.151 1.104 0.871 1.000 0.789 CB 1.400 20 residues pruned to eliminate duplicates Z: 17 25.569 1.957 0.699 0.939 1.000 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 32.195 2.183 0.914 0.804 0.933 0.733 CB 1.634 16 residues pruned to eliminate duplicates Z: 19 34.156 2.201 1.285 0.865 0.889 0.556 CB 1.319 19 residues pruned to eliminate duplicates Z: 9 5.771 1.619 0.389 0.447 0.750 0.375 CB 1.278 9 residues pruned to eliminate duplicates Z: 42 44.304 2.145 1.046 0.703 0.902 0.659 CB 1.452 42 residues pruned to eliminate duplicates Z: 74 50.691 2.064 1.016 0.604 0.918 0.699 CB 1.407 77 residues pruned to eliminate duplicates Z: 6 4.956 1.772 -0.132 0.570 1.000 0.800 C 1.347 6 residues pruned to eliminate duplicates Z: 50 33.961 1.970 0.830 0.558 0.980 0.633 CB 1.299 50 residues pruned to eliminate duplicates Z: 7 4.154 1.421 0.379 0.733 0.833 0.667 CB 0.842 Z: 26 28.923 1.893 1.024 0.780 1.000 0.800 CB 1.179 Z: 17 40.444 2.224 1.086 0.950 1.000 0.875 CB 1.502 17 residues pruned to eliminate duplicates Z: 17 26.567 1.952 0.654 0.938 1.000 0.938 CB 1.430 17 residues pruned to eliminate duplicates Z: 19 39.293 2.257 1.143 0.838 1.000 0.667 CB 1.431 19 residues pruned to eliminate duplicates Z: 16 24.150 1.931 0.618 0.935 1.000 1.000 CB 1.391 16 residues pruned to eliminate duplicates Z: 11 21.771 2.030 0.661 0.794 1.000 0.800 CA 1.577 11 residues pruned to eliminate duplicates Z: 63 57.927 2.205 1.061 0.617 0.968 0.645 CB 1.498 63 residues pruned to eliminate duplicates Z: 20 24.355 1.914 0.718 0.849 1.000 0.947 CB 1.260 20 residues pruned to eliminate duplicates Z: 8 2.395 1.531 -0.091 0.342 0.714 0.143 CB 1.081 5 residues pruned to eliminate duplicates Z: 22 46.387 2.204 1.330 0.851 0.952 0.810 CB 1.532 22 residues pruned to eliminate duplicates Z: 24 16.493 2.073 0.670 0.399 0.826 0.478 CB 1.338 24 residues pruned to eliminate duplicates Z: 8 2.652 1.854 0.515 0.534 1.000 0.714 CB 0.345 Z: 36 36.276 2.119 1.079 0.587 0.886 0.714 CB 1.445 36 residues pruned to eliminate duplicates Z: 9 20.242 2.176 0.741 0.863 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates Z: 6 19.822 2.182 1.100 0.879 1.000 1.000 CB 1.403 6 residues pruned to eliminate duplicates Z: 7 6.563 1.405 0.887 0.773 1.000 0.667 CA 0.794 7 residues pruned to eliminate duplicates Z: 18 27.460 1.941 0.800 0.886 1.000 0.882 CB 1.376 18 residues pruned to eliminate duplicates Z: 18 27.709 2.109 0.552 0.950 1.000 1.000 CB 1.416 18 residues pruned to eliminate duplicates Z: 37 39.925 2.108 1.029 0.599 0.917 0.778 CB 1.544 37 residues pruned to eliminate duplicates Z: 42 31.988 2.031 0.824 0.512 0.902 0.610 CB 1.477 42 residues pruned to eliminate duplicates Z: 16 8.032 1.836 0.527 0.254 0.800 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 19 38.860 2.249 1.131 0.901 0.944 0.722 CB 1.444 19 residues pruned to eliminate duplicates Z: 34 42.967 2.127 1.106 0.759 0.939 0.697 CB 1.412 34 residues pruned to eliminate duplicates Z: 17 33.708 1.978 1.137 0.957 1.000 0.562 CB 1.369 17 residues pruned to eliminate duplicates Z: 29 37.721 2.151 1.183 0.589 1.000 0.750 CB 1.394 29 residues pruned to eliminate duplicates Z: 17 27.793 1.962 0.701 0.945 1.000 0.875 CB 1.441 17 residues pruned to eliminate duplicates Z: 17 44.895 2.218 1.424 0.938 1.000 0.500 CB 1.453 17 residues pruned to eliminate duplicates Z: 17 27.329 2.071 0.747 0.782 0.875 0.625 CB 1.684 17 residues pruned to eliminate duplicates Z: 20 36.105 2.216 0.956 0.858 0.947 0.895 CB 1.485 20 residues pruned to eliminate duplicates Z: 19 42.002 2.167 1.285 0.942 0.944 0.556 CB 1.469 19 residues pruned to eliminate duplicates Z: 9 2.174 1.384 0.048 0.289 0.750 0.375 CB 0.896 Z: 35 41.262 2.120 1.118 0.729 0.941 0.618 CB 1.362 35 residues pruned to eliminate duplicates Z: 50 45.032 2.128 0.967 0.586 0.980 0.612 CB 1.445 50 residues pruned to eliminate duplicates Z: 9 5.765 1.339 0.734 0.466 0.875 0.500 CB 1.038 4 residues pruned to eliminate duplicates Z: 36 41.081 2.169 1.073 0.578 0.971 0.743 CB 1.474 36 residues pruned to eliminate duplicates Z: 23 29.628 2.046 0.943 0.635 0.955 0.773 CB 1.467 23 residues pruned to eliminate duplicates Z: 17 29.290 2.012 0.897 0.862 0.938 0.750 CB 1.502 17 residues pruned to eliminate duplicates Z: 19 33.835 2.179 0.907 0.829 0.944 0.778 CB 1.529 19 residues pruned to eliminate duplicates Z: 9 3.931 1.584 0.366 0.307 0.875 0.500 CB 0.909 Z: 28 34.097 2.089 1.108 0.696 0.963 0.593 CB 1.293 28 residues pruned to eliminate duplicates 7 1.907 1.508 -0.051 0.401 0.667 0.500 CA 0.906 ? Z: 17 36.544 2.221 1.236 0.885 1.000 0.625 CB 1.328 17 residues pruned to eliminate duplicates Z: 21 17.374 2.108 0.619 0.346 0.900 0.450 CB 1.494 21 residues pruned to eliminate duplicates Z: 40 31.012 2.057 0.933 0.492 0.872 0.590 CB 1.444 40 residues pruned to eliminate duplicates Z: 47 50.163 2.154 1.210 0.659 0.935 0.674 CB 1.435 47 residues pruned to eliminate duplicates Z: 18 41.888 2.197 1.324 0.904 1.000 0.529 CB 1.417 18 residues pruned to eliminate duplicates Z: 12 11.949 1.765 0.659 0.590 0.818 0.636 CA 1.379 12 residues pruned to eliminate duplicates Z: 23 16.448 1.904 0.827 0.404 0.864 0.409 CB 1.290 17 residues pruned to eliminate duplicates Z: 14 30.820 2.226 0.881 0.822 0.923 0.538 CB 1.673 14 residues pruned to eliminate duplicates Z: 62 59.255 2.201 1.018 0.668 0.951 0.672 CB 1.538 62 residues pruned to eliminate duplicates Z: 18 7.587 1.685 0.754 0.214 0.824 0.647 CB 1.059 18 residues pruned to eliminate duplicates Z: 15 26.587 2.226 0.587 0.852 1.000 0.714 CB 1.488 15 residues pruned to eliminate duplicates Z: 37 30.579 1.983 0.897 0.605 0.944 0.611 CB 1.298 37 residues pruned to eliminate duplicates Z: 36 44.287 2.167 1.105 0.611 0.943 0.686 CB 1.566 36 residues pruned to eliminate duplicates Z: 9 26.435 2.207 1.111 0.867 1.000 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 51 35.988 2.113 0.892 0.579 0.900 0.620 CB 1.311 20 residues pruned to eliminate duplicates Z: 25 34.329 2.193 1.135 0.557 0.917 0.667 CB 1.545 25 residues pruned to eliminate duplicates Z: 38 42.822 2.099 1.195 0.580 0.946 0.730 CB 1.496 38 residues pruned to eliminate duplicates Z: 8 7.264 1.586 0.770 0.319 1.000 0.571 CB 1.195 Z: 11 11.664 1.965 0.402 0.682 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates 229 residues left after pruning, divided into chains as follows: A: 7 B: 34 C: 188 CC for partial structure against native data = 40.37 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.439, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.634, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1422 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 313 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.228 2.066 0.639 0.826 1.000 0.600 CB 1.566 B: 19 47.899 2.321 1.289 0.855 1.000 0.667 CB 1.568 C: 20 51.604 2.286 1.411 0.861 0.947 0.737 CA 1.666 D: 19 39.415 2.288 1.114 0.822 0.944 0.722 CB 1.539 19 residues pruned to eliminate duplicates E: 20 43.573 2.229 1.284 0.837 0.947 0.526 CB 1.550 20 residues pruned to eliminate duplicates F: 10 18.788 2.203 0.663 0.815 0.889 0.778 CA 1.463 G: 19 40.569 2.291 0.946 0.843 1.000 0.611 CA 1.597 19 residues pruned to eliminate duplicates H: 18 42.618 2.331 1.079 0.859 0.941 0.941 CB 1.667 19 residues pruned to eliminate duplicates I: 17 28.409 2.084 0.636 0.813 0.938 0.625 CA 1.693 18 residues pruned to eliminate duplicates J: 18 42.322 2.197 1.302 0.881 0.882 0.882 CB 1.666 K: 9 26.599 2.265 0.966 0.836 0.875 0.750 CB 1.806 9 residues pruned to eliminate duplicates L: 17 29.876 2.040 0.707 0.830 1.000 0.688 CB 1.613 16 residues pruned to eliminate duplicates M: 19 46.437 2.343 1.198 0.860 0.944 0.667 CB 1.654 19 residues pruned to eliminate duplicates N: 114 69.164 2.244 0.980 0.560 0.912 0.602 CB 1.515 48 residues pruned to eliminate duplicates O: 18 47.982 2.364 1.157 0.910 1.000 0.765 CB 1.619 18 residues pruned to eliminate duplicates P: 9 18.838 2.284 0.256 0.919 1.000 0.750 CA 1.637 10 residues pruned to eliminate duplicates Q: 17 28.266 2.168 0.607 0.824 0.938 0.750 CB 1.634 17 residues pruned to eliminate duplicates R: 19 44.102 2.335 1.023 0.863 0.944 0.833 CA 1.711 19 residues pruned to eliminate duplicates S: 18 29.416 2.085 0.796 0.781 0.941 0.471 CB 1.581 18 residues pruned to eliminate duplicates T: 20 39.207 2.260 0.956 0.809 0.947 0.632 CA 1.641 20 residues pruned to eliminate duplicates U: 20 41.936 2.213 1.124 0.844 1.000 0.895 CB 1.523 20 residues pruned to eliminate duplicates V: 19 19.850 2.019 0.509 0.748 0.889 0.667 CB 1.385 19 residues pruned to eliminate duplicates W: 15 24.648 2.251 0.320 0.862 1.000 0.929 CA 1.627 15 residues pruned to eliminate duplicates X: 15 29.414 2.116 0.856 0.861 0.929 0.929 CB 1.584 14 residues pruned to eliminate duplicates Y: 19 47.345 2.304 1.305 0.856 1.000 0.722 CB 1.549 19 residues pruned to eliminate duplicates Z: 17 22.736 2.158 0.396 0.792 0.938 0.750 CA 1.558 17 residues pruned to eliminate duplicates Z: 17 27.380 2.076 0.606 0.847 1.000 0.875 CA 1.524 17 residues pruned to eliminate duplicates Z: 41 41.636 2.252 1.054 0.580 0.950 0.600 CB 1.387 41 residues pruned to eliminate duplicates Z: 106 67.761 2.222 0.998 0.569 0.905 0.581 CB 1.540 101 residues pruned to eliminate duplicates Z: 35 45.514 2.256 1.061 0.592 0.941 0.706 CB 1.634 24 residues pruned to eliminate duplicates Z: 20 39.574 2.239 1.046 0.877 0.895 0.737 CB 1.608 20 residues pruned to eliminate duplicates Z: 37 44.135 2.273 0.990 0.574 0.889 0.750 CB 1.703 37 residues pruned to eliminate duplicates Z: 17 27.590 2.195 0.639 0.821 0.938 0.938 CB 1.548 17 residues pruned to eliminate duplicates Z: 17 35.677 2.034 0.879 0.956 1.000 1.000 CB 1.603 Z: 63 57.546 2.246 1.033 0.614 0.887 0.629 CB 1.619 52 residues pruned to eliminate duplicates Z: 21 45.415 2.244 1.102 0.845 1.000 0.800 CB 1.601 21 residues pruned to eliminate duplicates Z: 18 37.491 2.311 0.799 0.884 1.000 0.824 CB 1.581 18 residues pruned to eliminate duplicates Z: 20 37.409 2.110 1.170 0.895 0.947 0.895 CB 1.418 19 residues pruned to eliminate duplicates Z: 19 43.433 2.182 0.984 0.956 1.000 0.944 CB 1.624 19 residues pruned to eliminate duplicates Z: 20 44.134 2.133 1.404 0.916 0.947 0.632 CB 1.472 20 residues pruned to eliminate duplicates Z: 18 46.495 2.205 1.320 0.917 0.941 0.824 CB 1.652 19 residues pruned to eliminate duplicates Z: 19 44.653 2.265 1.229 0.899 0.944 0.778 CB 1.578 19 residues pruned to eliminate duplicates Z: 18 33.706 1.967 0.858 0.955 1.000 0.941 CB 1.538 17 residues pruned to eliminate duplicates Z: 18 50.060 2.373 1.286 0.866 1.000 0.765 CB 1.639 18 residues pruned to eliminate duplicates Z: 10 9.343 1.992 0.945 0.383 0.667 0.444 CB 1.366 Z: 18 25.700 2.051 0.568 0.803 0.941 0.765 CB 1.581 18 residues pruned to eliminate duplicates Z: 84 52.766 2.244 0.788 0.557 0.916 0.651 CB 1.492 83 residues pruned to eliminate duplicates Z: 37 38.898 2.222 0.828 0.565 0.944 0.667 CB 1.587 37 residues pruned to eliminate duplicates Z: 18 22.936 2.098 0.569 0.793 0.941 0.588 CB 1.389 18 residues pruned to eliminate duplicates Z: 19 46.195 2.191 1.263 0.950 1.000 0.778 CB 1.515 19 residues pruned to eliminate duplicates Z: 10 22.650 2.194 0.772 0.888 1.000 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 40 41.376 2.142 0.960 0.571 0.949 0.718 CB 1.553 39 residues pruned to eliminate duplicates Z: 64 48.257 2.210 0.746 0.603 0.905 0.698 CB 1.579 64 residues pruned to eliminate duplicates Z: 8 18.377 2.298 0.405 0.910 1.000 0.857 CB 1.526 8 residues pruned to eliminate duplicates Z: 10 24.536 2.098 0.867 0.892 1.000 0.778 CB 1.501 9 residues pruned to eliminate duplicates Z: 56 35.943 2.005 0.883 0.567 0.982 0.618 CB 1.226 38 residues pruned to eliminate duplicates Z: 18 56.650 2.385 1.397 0.884 1.000 0.647 CB 1.737 19 residues pruned to eliminate duplicates Z: 36 30.083 2.193 0.668 0.535 0.857 0.686 CB 1.567 36 residues pruned to eliminate duplicates Z: 19 40.533 2.299 1.065 0.841 1.000 0.722 CB 1.501 19 residues pruned to eliminate duplicates Z: 35 40.193 2.207 0.825 0.557 0.971 0.706 CA 1.669 29 residues pruned to eliminate duplicates Z: 17 33.352 2.035 0.812 0.953 1.000 0.812 CB 1.556 17 residues pruned to eliminate duplicates Z: 18 33.879 1.972 0.842 0.953 1.000 0.706 CA 1.557 18 residues pruned to eliminate duplicates Z: 19 45.239 2.198 1.308 0.903 0.944 0.611 CA 1.586 19 residues pruned to eliminate duplicates Z: 16 21.018 2.080 0.678 0.849 0.867 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 38 35.545 2.183 0.776 0.525 0.919 0.676 CB 1.600 38 residues pruned to eliminate duplicates Z: 17 27.961 2.190 1.176 0.692 0.875 0.688 CB 1.407 17 residues pruned to eliminate duplicates Z: 109 65.895 2.151 0.839 0.617 0.963 0.694 CB 1.491 109 residues pruned to eliminate duplicates Z: 9 27.994 2.296 0.854 0.901 1.000 0.625 CB 1.659 10 residues pruned to eliminate duplicates Z: 44 40.535 2.302 0.749 0.606 0.930 0.605 CB 1.492 44 residues pruned to eliminate duplicates Z: 17 31.831 2.118 0.888 0.825 0.938 0.750 CA 1.602 17 residues pruned to eliminate duplicates Z: 17 12.293 1.791 0.619 0.417 0.875 0.562 CB 1.321 17 residues pruned to eliminate duplicates Z: 20 36.566 2.221 0.901 0.833 0.947 0.684 CB 1.572 20 residues pruned to eliminate duplicates Z: 16 23.997 2.028 0.569 0.849 0.933 0.733 CB 1.546 16 residues pruned to eliminate duplicates Z: 20 29.370 2.187 0.723 0.815 0.895 0.737 CB 1.520 20 residues pruned to eliminate duplicates Z: 16 50.004 2.294 1.253 0.961 1.000 1.000 CB 1.710 16 residues pruned to eliminate duplicates Z: 17 33.627 2.020 0.841 0.950 1.000 0.812 CB 1.559 18 residues pruned to eliminate duplicates Z: 19 50.724 2.205 1.310 0.944 1.000 0.833 CB 1.624 18 residues pruned to eliminate duplicates Z: 17 29.368 2.126 0.688 0.783 1.000 0.688 CA 1.594 17 residues pruned to eliminate duplicates Z: 10 14.469 1.953 0.696 0.792 0.889 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 63 54.878 2.227 0.908 0.638 0.903 0.613 CB 1.596 63 residues pruned to eliminate duplicates Z: 19 39.463 2.285 1.031 0.839 1.000 0.611 CB 1.497 19 residues pruned to eliminate duplicates Z: 36 45.738 2.229 0.923 0.610 0.971 0.743 CB 1.672 36 residues pruned to eliminate duplicates Z: 19 49.575 2.364 1.244 0.857 0.944 0.833 CB 1.719 25 residues pruned to eliminate duplicates Z: 58 54.526 2.244 1.011 0.599 0.947 0.649 CB 1.536 57 residues pruned to eliminate duplicates Z: 74 55.690 2.214 0.955 0.628 0.918 0.630 CB 1.454 74 residues pruned to eliminate duplicates Z: 16 30.432 2.225 0.737 0.846 0.933 0.600 CA 1.618 16 residues pruned to eliminate duplicates Z: 17 35.563 2.021 0.913 0.946 1.000 1.000 CB 1.591 17 residues pruned to eliminate duplicates Z: 20 41.926 2.253 1.193 0.831 0.947 0.684 CA 1.544 20 residues pruned to eliminate duplicates Z: 62 58.523 2.256 1.001 0.643 0.902 0.721 CB 1.610 62 residues pruned to eliminate duplicates Z: 18 29.923 1.960 0.686 0.930 1.000 0.941 CB 1.537 17 residues pruned to eliminate duplicates Z: 6 11.816 1.913 0.395 0.887 1.000 1.000 CB 1.428 6 residues pruned to eliminate duplicates Z: 47 36.193 2.039 0.788 0.589 0.978 0.478 CB 1.374 47 residues pruned to eliminate duplicates Z: 36 36.768 2.135 0.937 0.569 0.943 0.714 CB 1.491 36 residues pruned to eliminate duplicates Z: 78 49.603 2.051 0.985 0.610 0.909 0.649 CB 1.377 78 residues pruned to eliminate duplicates Z: 35 48.682 2.208 1.081 0.621 0.971 0.824 CB 1.670 30 residues pruned to eliminate duplicates Z: 19 43.112 2.158 1.113 0.952 1.000 0.889 CB 1.535 19 residues pruned to eliminate duplicates Z: 21 11.990 2.062 0.595 0.322 0.700 0.600 CB 1.416 21 residues pruned to eliminate duplicates Z: 66 48.898 2.233 0.898 0.562 0.908 0.646 CB 1.485 66 residues pruned to eliminate duplicates Z: 27 29.800 2.078 1.033 0.537 0.885 0.500 CB 1.508 27 residues pruned to eliminate duplicates Z: 46 36.504 2.103 0.878 0.525 0.889 0.711 CB 1.512 46 residues pruned to eliminate duplicates Z: 73 58.845 2.253 0.952 0.593 0.958 0.681 CB 1.505 73 residues pruned to eliminate duplicates Z: 63 44.562 2.153 0.801 0.591 0.952 0.661 CB 1.406 63 residues pruned to eliminate duplicates Z: 20 37.787 2.227 0.908 0.862 0.947 0.632 CB 1.581 20 residues pruned to eliminate duplicates Z: 18 31.587 1.911 0.814 0.952 1.000 1.000 CA 1.522 18 residues pruned to eliminate duplicates Z: 18 32.016 1.988 0.986 0.826 0.941 0.588 CA 1.576 18 residues pruned to eliminate duplicates Z: 18 31.946 1.945 0.822 0.950 1.000 0.882 CB 1.508 18 residues pruned to eliminate duplicates Z: 18 32.797 1.965 0.816 0.945 1.000 1.000 CA 1.543 18 residues pruned to eliminate duplicates Z: 17 35.583 2.019 0.880 0.956 1.000 1.000 CB 1.610 17 residues pruned to eliminate duplicates Z: 14 11.555 1.925 0.663 0.369 0.846 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 122 74.982 2.237 0.884 0.604 0.950 0.694 CB 1.542 122 residues pruned to eliminate duplicates Z: 20 41.888 2.220 1.059 0.880 1.000 0.579 CB 1.524 20 residues pruned to eliminate duplicates Z: 6 6.952 1.662 0.867 0.793 0.800 0.800 CA 0.969 6 residues pruned to eliminate duplicates Z: 19 24.516 1.939 0.587 0.841 0.944 0.722 CB 1.482 19 residues pruned to eliminate duplicates Z: 9 23.554 2.275 0.675 0.902 1.000 0.625 CB 1.559 9 residues pruned to eliminate duplicates Z: 21 27.975 2.072 0.544 0.823 0.950 0.850 CB 1.556 21 residues pruned to eliminate duplicates Z: 19 42.926 2.253 1.452 0.849 0.889 0.667 CB 1.527 26 residues pruned to eliminate duplicates Z: 17 55.232 2.402 1.466 0.935 0.938 0.750 CB 1.733 23 residues pruned to eliminate duplicates Z: 16 22.552 2.134 0.699 0.845 0.867 0.467 CB 1.378 16 residues pruned to eliminate duplicates Z: 20 41.652 2.230 1.203 0.871 0.947 0.737 CB 1.497 20 residues pruned to eliminate duplicates Z: 52 33.071 1.993 0.739 0.547 0.941 0.686 CB 1.356 52 residues pruned to eliminate duplicates Z: 6 3.993 1.635 0.369 0.471 0.800 0.800 C 1.027 Z: 14 11.308 1.880 0.432 0.343 1.000 0.615 CB 1.382 14 residues pruned to eliminate duplicates Z: 18 36.231 2.263 1.245 0.831 0.882 0.529 CB 1.473 18 residues pruned to eliminate duplicates Z: 6 4.364 1.397 0.243 0.826 1.000 0.600 CA 0.847 6 residues pruned to eliminate duplicates Z: 42 28.663 1.919 0.782 0.591 0.951 0.610 CB 1.261 42 residues pruned to eliminate duplicates Z: 16 22.960 2.131 0.381 0.837 1.000 0.733 CB 1.507 16 residues pruned to eliminate duplicates Z: 21 51.585 2.236 1.344 0.860 1.000 0.750 CB 1.618 21 residues pruned to eliminate duplicates Z: 13 21.093 2.099 1.169 0.662 0.917 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 54 48.294 2.192 1.002 0.627 0.887 0.604 CB 1.511 54 residues pruned to eliminate duplicates Z: 43 33.478 2.182 0.784 0.538 0.881 0.595 CB 1.452 43 residues pruned to eliminate duplicates Z: 147 85.204 2.267 0.957 0.620 0.904 0.623 CB 1.569 223 residues pruned to eliminate duplicates Z: 19 33.021 2.220 0.940 0.806 1.000 0.611 CB 1.383 Z: 42 42.489 2.202 0.864 0.576 0.951 0.610 CB 1.579 35 residues pruned to eliminate duplicates Z: 52 48.176 2.216 0.946 0.586 0.961 0.627 CB 1.499 52 residues pruned to eliminate duplicates Z: 90 61.553 2.240 0.935 0.599 0.910 0.551 CB 1.505 90 residues pruned to eliminate duplicates Z: 19 37.648 2.261 0.869 0.856 1.000 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 6 4.276 1.600 0.796 0.518 0.800 0.400 CB 0.817 6 residues pruned to eliminate duplicates Z: 18 38.843 1.964 1.089 0.955 1.000 0.588 CB 1.578 Z: 70 61.448 2.219 0.959 0.592 0.957 0.710 CB 1.630 70 residues pruned to eliminate duplicates Z: 19 37.302 2.284 0.884 0.852 1.000 0.778 CB 1.512 19 residues pruned to eliminate duplicates Z: 37 39.754 2.163 0.950 0.582 0.917 0.722 CA 1.584 37 residues pruned to eliminate duplicates Z: 47 46.850 2.192 0.962 0.647 0.891 0.674 CB 1.572 47 residues pruned to eliminate duplicates Z: 13 10.097 1.809 0.367 0.441 0.917 0.833 CB 1.367 Z: 19 50.158 2.222 1.516 0.914 0.944 0.778 CB 1.584 19 residues pruned to eliminate duplicates Z: 35 43.709 2.194 0.965 0.682 0.912 0.735 CB 1.614 35 residues pruned to eliminate duplicates Z: 18 50.904 2.374 1.257 0.896 1.000 0.941 CB 1.651 24 residues pruned to eliminate duplicates Z: 17 32.386 2.012 0.806 0.942 1.000 1.000 CB 1.545 17 residues pruned to eliminate duplicates Z: 63 58.259 2.220 0.955 0.642 0.952 0.774 CB 1.569 63 residues pruned to eliminate duplicates Z: 56 39.399 2.039 0.920 0.590 0.964 0.582 CB 1.292 87 residues pruned to eliminate duplicates Z: 6 2.460 1.683 -0.368 0.672 0.800 0.600 CB 1.103 Z: 18 41.004 2.341 1.252 0.851 0.882 0.706 CB 1.583 19 residues pruned to eliminate duplicates Z: 9 17.143 2.240 0.621 0.805 0.875 0.750 CB 1.462 9 residues pruned to eliminate duplicates Z: 7 8.134 2.042 0.292 0.494 0.833 0.500 CB 1.519 7 residues pruned to eliminate duplicates Z: 18 46.631 2.283 1.285 0.959 0.941 0.824 CB 1.579 18 residues pruned to eliminate duplicates Z: 17 33.434 2.029 0.766 0.954 1.000 1.000 CB 1.604 Z: 20 37.920 2.226 1.049 0.877 0.947 0.842 CB 1.461 19 residues pruned to eliminate duplicates Z: 17 30.229 2.096 0.742 0.825 0.938 0.812 CA 1.666 17 residues pruned to eliminate duplicates Z: 15 8.850 2.123 0.338 0.275 0.786 0.429 CB 1.367 15 residues pruned to eliminate duplicates Z: 41 35.800 2.109 0.841 0.520 0.950 0.700 CB 1.504 60 residues pruned to eliminate duplicates Z: 18 48.686 2.272 1.329 0.929 1.000 0.706 CB 1.562 18 residues pruned to eliminate duplicates Z: 18 32.791 1.940 0.902 0.936 1.000 0.882 CB 1.501 17 residues pruned to eliminate duplicates 6 0.780 1.254 0.482 0.264 0.400 0.400 C 0.614 ? Z: 36 35.735 2.169 0.764 0.622 0.886 0.771 CB 1.590 36 residues pruned to eliminate duplicates Z: 91 65.825 2.215 0.872 0.602 0.944 0.611 CB 1.609 85 residues pruned to eliminate duplicates Z: 35 29.213 2.109 0.968 0.489 0.941 0.559 CB 1.297 35 residues pruned to eliminate duplicates Z: 16 37.459 2.176 0.893 0.839 1.000 1.000 CA 1.754 16 residues pruned to eliminate duplicates Z: 18 54.552 2.388 1.402 0.858 1.000 0.471 CB 1.698 18 residues pruned to eliminate duplicates Z: 37 33.997 2.069 0.795 0.617 0.944 0.583 CB 1.447 Z: 10 15.376 2.080 0.684 0.873 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 87 65.429 2.250 0.924 0.641 0.907 0.651 CB 1.574 67 residues pruned to eliminate duplicates Z: 6 8.686 1.683 0.852 0.792 0.800 0.600 N 1.206 6 residues pruned to eliminate duplicates Z: 10 19.144 2.099 0.750 0.851 0.889 0.778 CB 1.447 10 residues pruned to eliminate duplicates Z: 40 49.093 2.237 0.983 0.695 0.923 0.667 CB 1.607 40 residues pruned to eliminate duplicates Z: 49 35.163 2.000 0.849 0.591 0.938 0.562 CB 1.342 18 residues pruned to eliminate duplicates Z: 12 17.601 2.016 1.097 0.493 0.909 0.727 CB 1.391 12 residues pruned to eliminate duplicates Z: 18 31.560 1.943 0.728 0.947 1.000 1.000 CA 1.575 19 residues pruned to eliminate duplicates Z: 121 75.033 2.245 0.940 0.583 0.933 0.592 CB 1.556 121 residues pruned to eliminate duplicates Z: 34 31.036 2.191 0.908 0.418 0.909 0.667 CB 1.549 34 residues pruned to eliminate duplicates Z: 17 18.986 2.112 0.726 0.475 0.875 0.562 CB 1.527 17 residues pruned to eliminate duplicates Z: 33 35.529 2.084 1.123 0.731 0.875 0.625 CB 1.318 33 residues pruned to eliminate duplicates Z: 17 29.690 2.036 0.794 0.831 1.000 0.688 CA 1.526 17 residues pruned to eliminate duplicates Z: 20 27.552 2.095 0.617 0.783 1.000 0.842 CB 1.454 20 residues pruned to eliminate duplicates Z: 19 27.323 1.990 0.694 0.841 1.000 0.889 CB 1.425 19 residues pruned to eliminate duplicates Z: 11 22.333 2.155 0.828 0.724 0.900 0.600 CB 1.627 11 residues pruned to eliminate duplicates Z: 62 63.529 2.253 1.042 0.621 0.951 0.721 CB 1.660 62 residues pruned to eliminate duplicates Z: 9 7.714 1.775 0.581 0.344 0.750 0.625 CA 1.535 Z: 17 31.539 2.065 0.982 0.860 0.938 0.688 CB 1.512 17 residues pruned to eliminate duplicates Z: 14 12.387 1.888 0.550 0.316 0.923 0.615 CA 1.559 14 residues pruned to eliminate duplicates Z: 36 34.694 2.205 0.776 0.576 0.886 0.657 CB 1.571 36 residues pruned to eliminate duplicates Z: 19 14.664 2.059 0.578 0.421 0.833 0.667 CB 1.387 19 residues pruned to eliminate duplicates Z: 10 4.994 1.618 0.554 0.652 0.889 0.778 CB 0.647 Z: 36 39.963 2.149 0.884 0.626 0.943 0.714 CB 1.572 37 residues pruned to eliminate duplicates Z: 63 55.356 2.225 0.939 0.623 0.919 0.661 CB 1.578 63 residues pruned to eliminate duplicates Z: 8 5.358 1.438 0.155 0.780 1.000 0.571 CB 0.953 Z: 10 3.148 1.705 0.174 0.212 0.778 0.556 CB 0.947 10 residues pruned to eliminate duplicates Z: 12 6.721 1.721 0.247 0.521 0.818 0.455 CB 1.130 Z: 83 60.486 2.123 1.003 0.633 0.963 0.634 CB 1.439 49 residues pruned to eliminate duplicates Z: 46 34.119 2.179 0.652 0.455 0.933 0.667 CB 1.585 10 residues pruned to eliminate duplicates Z: 19 43.830 2.277 1.019 0.865 1.000 1.000 CA 1.646 19 residues pruned to eliminate duplicates Z: 10 2.379 1.660 0.248 0.100 0.778 0.444 CB 0.821 10 residues pruned to eliminate duplicates Z: 22 36.215 2.193 0.727 0.850 1.000 0.762 CB 1.546 22 residues pruned to eliminate duplicates Z: 15 15.985 2.042 0.561 0.644 0.857 0.429 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 3.070 1.677 0.928 0.298 0.400 0.400 CB 1.330 Z: 9 23.518 2.219 1.020 0.869 0.875 0.750 CB 1.548 9 residues pruned to eliminate duplicates Z: 13 15.322 2.168 0.452 0.453 1.000 0.750 CB 1.475 13 residues pruned to eliminate duplicates Z: 7 4.794 1.454 0.281 0.884 1.000 0.833 CB 0.759 7 residues pruned to eliminate duplicates Z: 6 5.737 1.980 -0.105 0.666 1.000 0.800 CB 1.242 Z: 68 49.086 2.240 0.782 0.582 0.896 0.687 CB 1.551 21 residues pruned to eliminate duplicates Z: 9 7.817 1.845 0.535 0.502 0.875 0.625 CB 1.113 9 residues pruned to eliminate duplicates 6 1.281 1.018 0.106 0.300 1.000 0.400 N 0.636 ? 6 0.830 1.274 0.005 0.297 0.400 0.400 N 0.909 ? Z: 20 40.422 2.197 1.032 0.841 1.000 0.632 CB 1.549 20 residues pruned to eliminate duplicates Z: 31 48.465 2.145 1.166 0.707 1.000 0.767 CB 1.578 31 residues pruned to eliminate duplicates Z: 36 47.437 2.225 1.110 0.578 0.943 0.800 CA 1.681 36 residues pruned to eliminate duplicates Z: 52 45.378 2.153 1.097 0.558 0.902 0.490 CB 1.475 52 residues pruned to eliminate duplicates Z: 36 34.672 2.149 0.816 0.538 0.943 0.714 CB 1.536 36 residues pruned to eliminate duplicates Z: 60 42.592 2.074 0.898 0.548 0.949 0.661 CB 1.416 108 residues pruned to eliminate duplicates Z: 27 19.687 2.052 0.620 0.412 0.923 0.654 CB 1.379 Z: 9 7.210 1.896 0.739 0.684 0.625 0.375 CB 1.045 9 residues pruned to eliminate duplicates Z: 6 2.572 1.546 0.376 0.300 0.800 0.400 CB 0.845 6 residues pruned to eliminate duplicates Z: 62 56.763 2.215 0.970 0.631 0.934 0.590 CB 1.577 62 residues pruned to eliminate duplicates Z: 21 37.052 2.164 0.803 0.852 1.000 0.850 CA 1.570 21 residues pruned to eliminate duplicates Z: 31 20.772 1.992 0.679 0.392 1.000 0.567 CB 1.271 28 residues pruned to eliminate duplicates Z: 7 2.469 1.741 0.056 0.344 0.833 0.500 CB 0.779 Z: 33 40.463 2.117 1.055 0.644 0.938 0.594 CB 1.533 33 residues pruned to eliminate duplicates Z: 11 8.293 1.879 0.176 0.531 0.800 0.700 CB 1.440 6 residues pruned to eliminate duplicates Z: 17 41.535 2.264 1.264 0.939 0.938 0.875 CB 1.502 17 residues pruned to eliminate duplicates Z: 10 15.289 1.985 0.519 0.899 0.889 0.778 CB 1.359 10 residues pruned to eliminate duplicates Z: 28 19.383 2.079 0.748 0.353 0.889 0.519 CB 1.355 28 residues pruned to eliminate duplicates Z: 75 56.910 2.151 0.886 0.605 0.959 0.703 CB 1.539 75 residues pruned to eliminate duplicates Z: 17 30.371 2.017 0.787 0.886 0.938 0.875 CB 1.622 Z: 13 22.115 1.841 0.963 0.895 0.917 0.583 CA 1.382 12 residues pruned to eliminate duplicates Z: 18 40.727 2.307 1.065 0.926 1.000 0.824 CB 1.454 18 residues pruned to eliminate duplicates Z: 6 5.056 1.728 0.251 0.577 0.800 0.400 O 1.214 6 residues pruned to eliminate duplicates Z: 17 10.372 1.835 0.428 0.299 0.812 0.500 CB 1.524 17 residues pruned to eliminate duplicates Z: 18 24.992 2.011 0.675 0.853 1.000 0.824 CB 1.330 18 residues pruned to eliminate duplicates Z: 64 31.600 2.023 0.785 0.482 0.810 0.603 CB 1.387 64 residues pruned to eliminate duplicates Z: 25 30.881 2.199 0.875 0.548 0.917 0.625 CB 1.592 36 residues pruned to eliminate duplicates Z: 30 21.831 2.041 0.661 0.435 0.931 0.690 CB 1.374 30 residues pruned to eliminate duplicates Z: 7 2.586 1.534 0.696 0.388 0.833 0.500 CB 0.549 Z: 7 12.586 1.783 0.644 0.828 1.000 0.500 CB 1.319 8 residues pruned to eliminate duplicates Z: 29 26.058 1.858 0.870 0.721 0.964 0.536 CB 1.204 29 residues pruned to eliminate duplicates Z: 9 4.971 1.711 0.150 0.431 1.000 0.625 CB 0.959 Z: 9 25.299 2.230 0.896 0.805 1.000 0.875 CB 1.621 9 residues pruned to eliminate duplicates Z: 20 21.667 2.080 0.985 0.573 0.842 0.737 CB 1.332 20 residues pruned to eliminate duplicates Z: 10 7.620 1.597 0.837 0.446 0.778 0.444 CB 1.177 10 residues pruned to eliminate duplicates 6 1.595 1.332 0.755 0.471 0.600 0.400 CB 0.524 ? Using tripeptides from previous cycle as seeds Z: 8 3.972 1.462 0.119 0.647 1.000 0.857 CB 0.800 8 residues pruned to eliminate duplicates Z: 6 4.903 1.539 0.264 0.855 1.000 0.600 CB 0.832 6 residues pruned to eliminate duplicates Z: 7 4.453 1.554 0.187 0.683 0.833 0.833 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 4.475 1.486 0.190 0.613 0.857 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 9 5.030 1.381 0.221 0.648 0.875 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 18 33.927 1.978 0.819 0.950 1.000 0.882 CA 1.576 17 residues pruned to eliminate duplicates Z: 17 36.281 2.045 0.936 0.940 1.000 0.750 CB 1.592 17 residues pruned to eliminate duplicates Z: 19 30.834 1.927 0.776 0.898 1.000 0.778 CB 1.520 19 residues pruned to eliminate duplicates Z: 20 33.997 1.941 1.016 0.850 1.000 0.632 CB 1.476 20 residues pruned to eliminate duplicates Z: 19 32.184 1.929 0.873 0.897 1.000 0.889 CB 1.503 19 residues pruned to eliminate duplicates Z: 28 28.785 1.960 0.805 0.730 0.926 0.593 CB 1.374 28 residues pruned to eliminate duplicates Z: 50 37.313 2.016 0.799 0.557 0.980 0.551 CB 1.420 48 residues pruned to eliminate duplicates Z: 17 33.817 2.022 0.921 0.935 1.000 0.688 CB 1.516 18 residues pruned to eliminate duplicates Z: 19 33.773 1.949 0.983 0.929 1.000 0.667 CB 1.441 18 residues pruned to eliminate duplicates Z: 17 35.982 2.028 0.962 0.955 1.000 0.812 CB 1.554 17 residues pruned to eliminate duplicates Z: 49 33.500 1.997 0.719 0.565 0.917 0.583 CB 1.443 49 residues pruned to eliminate duplicates Z: 48 35.263 2.021 0.725 0.595 0.979 0.660 CB 1.376 48 residues pruned to eliminate duplicates Z: 51 33.855 1.997 0.729 0.559 0.940 0.660 CB 1.393 51 residues pruned to eliminate duplicates Z: 49 32.481 1.982 0.738 0.550 0.938 0.562 CB 1.382 49 residues pruned to eliminate duplicates Z: 48 37.124 2.032 0.783 0.616 0.957 0.511 CB 1.398 48 residues pruned to eliminate duplicates Z: 30 25.927 1.889 0.772 0.694 0.966 0.517 CB 1.248 30 residues pruned to eliminate duplicates Z: 48 37.802 2.038 0.778 0.619 0.979 0.511 CB 1.389 48 residues pruned to eliminate duplicates Z: 27 32.701 1.951 0.914 0.793 1.000 0.731 CB 1.328 27 residues pruned to eliminate duplicates Z: 48 38.830 2.012 0.847 0.622 0.979 0.574 CB 1.388 50 residues pruned to eliminate duplicates Z: 6 3.997 1.735 0.484 0.396 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates Z: 26 29.351 1.985 0.752 0.743 1.000 0.360 CB 1.358 26 residues pruned to eliminate duplicates Z: 30 27.090 1.926 0.876 0.670 0.966 0.621 CB 1.232 30 residues pruned to eliminate duplicates Z: 48 37.460 2.028 0.847 0.608 0.979 0.574 CB 1.346 48 residues pruned to eliminate duplicates Z: 45 29.976 2.021 0.756 0.521 0.932 0.500 CB 1.338 45 residues pruned to eliminate duplicates Z: 110 67.507 2.149 0.949 0.586 0.945 0.606 CB 1.504 158 residues pruned to eliminate duplicates Z: 48 36.241 2.016 0.827 0.579 0.979 0.511 CB 1.359 Z: 6 3.312 1.550 0.830 0.207 0.800 0.000 CB 0.922 6 residues pruned to eliminate duplicates Z: 14 14.021 1.969 0.609 0.479 0.923 0.692 CB 1.357 14 residues pruned to eliminate duplicates Z: 7 5.713 1.519 0.205 0.479 1.000 0.833 C 1.301 6 residues pruned to eliminate duplicates Z: 112 56.571 2.129 0.797 0.528 0.910 0.577 CB 1.500 112 residues pruned to eliminate duplicates Z: 74 59.838 2.220 0.915 0.617 0.932 0.808 CB 1.582 123 residues pruned to eliminate duplicates Z: 66 54.022 2.224 0.893 0.609 0.892 0.677 CB 1.609 66 residues pruned to eliminate duplicates Z: 83 59.654 2.195 0.974 0.577 0.927 0.671 CB 1.523 83 residues pruned to eliminate duplicates Z: 62 59.973 2.251 1.014 0.627 0.918 0.672 CB 1.637 62 residues pruned to eliminate duplicates Z: 63 56.792 2.245 0.896 0.603 0.935 0.677 CB 1.643 63 residues pruned to eliminate duplicates Z: 80 62.541 2.243 0.907 0.589 0.949 0.709 CB 1.592 80 residues pruned to eliminate duplicates Z: 74 58.714 2.211 0.944 0.591 0.945 0.685 CB 1.551 74 residues pruned to eliminate duplicates Z: 62 58.660 2.244 0.996 0.624 0.918 0.721 CB 1.625 62 residues pruned to eliminate duplicates Z: 96 54.676 2.182 0.849 0.578 0.884 0.579 CB 1.458 96 residues pruned to eliminate duplicates Z: 63 59.926 2.241 1.050 0.625 0.903 0.694 CB 1.630 63 residues pruned to eliminate duplicates Z: 15 29.225 2.269 1.019 0.665 0.929 0.714 CB 1.575 15 residues pruned to eliminate duplicates Z: 63 57.566 2.211 0.970 0.638 0.919 0.710 CB 1.605 63 residues pruned to eliminate duplicates Z: 71 56.207 2.200 0.904 0.606 0.914 0.671 CB 1.586 71 residues pruned to eliminate duplicates Z: 62 60.449 2.257 0.895 0.632 0.967 0.672 CB 1.652 62 residues pruned to eliminate duplicates Z: 62 61.409 2.270 1.019 0.613 0.918 0.738 CB 1.680 62 residues pruned to eliminate duplicates Z: 30 39.209 2.212 1.017 0.653 0.931 0.690 CB 1.520 30 residues pruned to eliminate duplicates Z: 76 52.793 2.092 0.921 0.622 0.973 0.600 CB 1.390 76 residues pruned to eliminate duplicates Z: 62 64.074 2.273 1.041 0.646 0.918 0.721 CB 1.680 62 residues pruned to eliminate duplicates Z: 62 58.651 2.264 0.948 0.627 0.918 0.721 CB 1.645 62 residues pruned to eliminate duplicates Z: 109 63.356 2.148 0.831 0.606 0.954 0.667 CB 1.470 109 residues pruned to eliminate duplicates Z: 63 55.028 2.242 0.898 0.612 0.919 0.677 CB 1.607 63 residues pruned to eliminate duplicates Z: 109 67.006 2.142 0.955 0.605 0.926 0.639 CB 1.504 109 residues pruned to eliminate duplicates Z: 80 63.054 2.249 0.943 0.583 0.937 0.759 CB 1.600 80 residues pruned to eliminate duplicates Z: 76 56.696 2.204 0.838 0.577 0.933 0.680 CB 1.607 76 residues pruned to eliminate duplicates Z: 74 53.769 2.181 0.846 0.583 0.932 0.699 CB 1.550 74 residues pruned to eliminate duplicates Z: 74 61.401 2.215 1.003 0.598 0.945 0.671 CB 1.561 74 residues pruned to eliminate duplicates Z: 42 38.304 2.172 0.949 0.565 0.902 0.610 CB 1.471 42 residues pruned to eliminate duplicates Z: 42 40.913 2.153 0.877 0.563 0.951 0.585 CB 1.564 42 residues pruned to eliminate duplicates Z: 62 58.737 2.239 1.037 0.627 0.902 0.639 CB 1.622 62 residues pruned to eliminate duplicates Z: 43 47.376 2.172 0.949 0.582 0.952 0.619 CB 1.675 43 residues pruned to eliminate duplicates Z: 36 40.409 2.207 0.936 0.568 0.914 0.714 CA 1.637 36 residues pruned to eliminate duplicates Z: 37 41.394 2.234 0.958 0.572 0.917 0.806 CA 1.605 37 residues pruned to eliminate duplicates Z: 36 45.171 2.261 0.949 0.592 0.943 0.714 CA 1.682 36 residues pruned to eliminate duplicates Z: 62 61.170 2.240 1.045 0.641 0.934 0.705 CB 1.604 62 residues pruned to eliminate duplicates Z: 94 61.121 2.237 0.888 0.574 0.892 0.688 CB 1.566 94 residues pruned to eliminate duplicates Z: 71 60.657 2.210 0.955 0.615 0.943 0.714 CB 1.596 71 residues pruned to eliminate duplicates Z: 118 73.857 2.234 0.966 0.579 0.932 0.607 CB 1.547 118 residues pruned to eliminate duplicates Z: 40 42.283 2.186 0.991 0.568 0.897 0.744 CB 1.622 40 residues pruned to eliminate duplicates Z: 40 42.832 2.165 0.934 0.567 0.923 0.641 CA 1.663 40 residues pruned to eliminate duplicates Z: 35 46.396 2.250 0.999 0.588 1.000 0.735 CA 1.625 35 residues pruned to eliminate duplicates Z: 37 43.170 2.241 0.909 0.577 0.972 0.806 CA 1.606 37 residues pruned to eliminate duplicates Z: 37 40.646 2.190 0.895 0.575 0.917 0.806 CB 1.657 37 residues pruned to eliminate duplicates Z: 37 42.786 2.231 1.039 0.558 0.889 0.750 CB 1.666 37 residues pruned to eliminate duplicates Z: 57 54.676 2.229 0.967 0.598 0.946 0.661 CB 1.603 57 residues pruned to eliminate duplicates Z: 39 41.021 2.169 1.018 0.541 0.921 0.658 CA 1.586 39 residues pruned to eliminate duplicates Z: 37 48.910 2.252 1.106 0.597 0.944 0.694 CB 1.660 37 residues pruned to eliminate duplicates Z: 153 80.969 2.225 0.936 0.571 0.928 0.717 CB 1.535 153 residues pruned to eliminate duplicates Z: 35 45.774 2.242 1.008 0.605 0.971 0.824 CA 1.626 35 residues pruned to eliminate duplicates Z: 35 51.933 2.301 1.129 0.595 0.941 0.824 CA 1.766 35 residues pruned to eliminate duplicates Z: 43 42.664 2.161 1.000 0.510 0.905 0.619 CB 1.667 43 residues pruned to eliminate duplicates Z: 47 39.548 2.090 0.937 0.481 0.935 0.609 CB 1.571 47 residues pruned to eliminate duplicates Z: 37 45.723 2.216 1.042 0.588 0.972 0.694 CB 1.592 37 residues pruned to eliminate duplicates Z: 36 55.054 2.268 1.156 0.610 1.000 0.714 CA 1.714 36 residues pruned to eliminate duplicates Z: 62 63.950 2.234 1.049 0.652 0.934 0.623 CB 1.661 62 residues pruned to eliminate duplicates Z: 35 57.470 2.293 1.184 0.618 1.000 0.706 CA 1.761 35 residues pruned to eliminate duplicates Z: 37 47.091 2.229 1.037 0.590 0.944 0.667 CA 1.680 37 residues pruned to eliminate duplicates Z: 40 46.327 2.206 1.011 0.565 0.949 0.641 CB 1.656 40 residues pruned to eliminate duplicates Z: 36 44.586 2.218 1.024 0.583 0.943 0.771 CA 1.644 36 residues pruned to eliminate duplicates Z: 36 44.969 2.259 0.888 0.594 0.943 0.743 CB 1.728 36 residues pruned to eliminate duplicates Z: 8 6.100 1.877 0.617 0.129 1.000 0.714 CA 1.208 8 residues pruned to eliminate duplicates Z: 36 46.407 2.216 1.110 0.588 0.943 0.714 CA 1.636 36 residues pruned to eliminate duplicates Z: 144 80.679 2.206 0.944 0.581 0.951 0.643 CB 1.530 144 residues pruned to eliminate duplicates Z: 43 46.250 2.157 0.903 0.586 0.976 0.690 CB 1.640 43 residues pruned to eliminate duplicates Z: 59 52.985 2.198 0.920 0.590 0.931 0.724 CB 1.625 59 residues pruned to eliminate duplicates Z: 54 38.243 2.215 0.742 0.585 0.887 0.660 CB 1.415 54 residues pruned to eliminate duplicates Z: 54 38.909 2.192 0.743 0.579 0.887 0.528 CB 1.462 54 residues pruned to eliminate duplicates Z: 68 55.001 2.222 0.975 0.556 0.955 0.642 CB 1.518 68 residues pruned to eliminate duplicates Z: 114 69.456 2.238 0.887 0.584 0.929 0.646 CB 1.536 114 residues pruned to eliminate duplicates Z: 82 58.035 2.294 0.918 0.562 0.889 0.630 CB 1.552 82 residues pruned to eliminate duplicates Z: 120 75.580 2.261 0.949 0.596 0.933 0.588 CB 1.538 120 residues pruned to eliminate duplicates Z: 62 53.600 2.283 0.844 0.625 0.902 0.656 CB 1.607 62 residues pruned to eliminate duplicates Z: 111 68.553 2.264 0.871 0.573 0.945 0.636 CB 1.520 111 residues pruned to eliminate duplicates Z: 68 53.349 2.252 0.902 0.602 0.910 0.672 CB 1.516 68 residues pruned to eliminate duplicates Z: 37 37.099 2.256 0.794 0.609 0.861 0.667 CB 1.600 37 residues pruned to eliminate duplicates Z: 51 38.546 2.231 0.723 0.567 0.840 0.640 CB 1.583 51 residues pruned to eliminate duplicates Z: 120 71.330 2.253 0.890 0.593 0.933 0.563 CB 1.507 120 residues pruned to eliminate duplicates Z: 38 41.099 2.262 0.790 0.621 0.946 0.541 CB 1.575 38 residues pruned to eliminate duplicates Z: 47 40.388 2.206 0.855 0.546 0.913 0.587 CB 1.523 47 residues pruned to eliminate duplicates Z: 120 78.666 2.262 0.949 0.618 0.950 0.664 CB 1.542 120 residues pruned to eliminate duplicates Z: 40 38.444 2.279 0.813 0.546 0.897 0.692 CB 1.588 40 residues pruned to eliminate duplicates Z: 16 23.532 2.307 0.940 0.578 0.867 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 136 82.277 2.259 0.930 0.607 0.933 0.659 CB 1.571 136 residues pruned to eliminate duplicates Z: 39 33.959 2.271 0.768 0.593 0.816 0.632 CB 1.540 39 residues pruned to eliminate duplicates Z: 43 30.142 2.121 0.819 0.483 0.881 0.548 CB 1.393 43 residues pruned to eliminate duplicates Z: 42 36.342 2.220 0.803 0.568 0.878 0.732 CB 1.512 42 residues pruned to eliminate duplicates Z: 67 50.579 2.242 0.890 0.569 0.909 0.576 CB 1.511 67 residues pruned to eliminate duplicates Z: 47 33.841 2.133 0.719 0.512 0.891 0.652 CB 1.508 47 residues pruned to eliminate duplicates Z: 35 37.268 2.249 0.986 0.555 0.882 0.618 CB 1.537 35 residues pruned to eliminate duplicates Z: 39 33.296 2.166 0.837 0.528 0.868 0.605 CB 1.520 39 residues pruned to eliminate duplicates Z: 43 33.108 2.103 0.819 0.531 0.881 0.524 CB 1.471 43 residues pruned to eliminate duplicates Z: 38 33.596 2.188 0.912 0.513 0.838 0.649 CB 1.555 38 residues pruned to eliminate duplicates Z: 67 48.195 2.230 0.899 0.575 0.879 0.576 CB 1.482 67 residues pruned to eliminate duplicates Z: 37 38.521 2.184 0.896 0.573 0.917 0.639 CB 1.576 37 residues pruned to eliminate duplicates Z: 36 40.229 2.208 0.834 0.599 0.971 0.714 CB 1.572 36 residues pruned to eliminate duplicates Z: 39 37.606 2.174 0.875 0.541 0.947 0.711 CB 1.518 39 residues pruned to eliminate duplicates Z: 36 42.525 2.200 0.837 0.625 1.000 0.714 CB 1.581 36 residues pruned to eliminate duplicates Z: 91 58.789 2.162 0.911 0.580 0.911 0.667 CB 1.524 91 residues pruned to eliminate duplicates Z: 41 38.590 2.204 0.888 0.569 0.950 0.625 CB 1.444 41 residues pruned to eliminate duplicates Z: 37 40.082 2.189 0.732 0.675 0.972 0.722 CB 1.543 37 residues pruned to eliminate duplicates Z: 63 47.680 2.154 0.817 0.615 0.919 0.677 CB 1.510 63 residues pruned to eliminate duplicates Z: 37 37.265 2.156 0.802 0.571 0.944 0.639 CB 1.581 37 residues pruned to eliminate duplicates Z: 117 69.183 2.256 0.901 0.587 0.922 0.647 CB 1.495 117 residues pruned to eliminate duplicates Z: 37 39.714 2.201 0.946 0.573 0.917 0.750 CB 1.571 37 residues pruned to eliminate duplicates Z: 43 40.422 2.110 0.965 0.556 0.976 0.714 CB 1.459 43 residues pruned to eliminate duplicates Z: 121 82.515 2.256 1.058 0.614 0.967 0.642 CB 1.507 121 residues pruned to eliminate duplicates Z: 46 47.202 2.152 1.067 0.588 0.978 0.667 CB 1.488 46 residues pruned to eliminate duplicates Z: 41 37.290 2.145 0.944 0.531 0.925 0.575 CB 1.483 41 residues pruned to eliminate duplicates Z: 41 38.146 2.153 0.848 0.528 0.975 0.575 CB 1.513 41 residues pruned to eliminate duplicates Z: 45 44.965 2.199 0.982 0.568 0.955 0.659 CB 1.526 45 residues pruned to eliminate duplicates Z: 36 43.028 2.201 0.997 0.592 0.971 0.686 CB 1.560 36 residues pruned to eliminate duplicates Z: 42 44.881 2.174 1.111 0.609 1.000 0.732 CB 1.377 42 residues pruned to eliminate duplicates Z: 40 41.089 2.128 1.106 0.574 0.949 0.769 CB 1.441 40 residues pruned to eliminate duplicates Z: 45 37.943 2.143 0.823 0.596 0.909 0.659 CB 1.470 45 residues pruned to eliminate duplicates Z: 57 49.874 2.188 1.035 0.623 0.946 0.607 CB 1.408 57 residues pruned to eliminate duplicates Z: 53 37.602 2.150 0.961 0.578 0.846 0.615 CB 1.356 53 residues pruned to eliminate duplicates Z: 11 20.388 2.222 1.064 0.721 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 58 52.193 2.260 0.885 0.603 0.930 0.684 CB 1.583 58 residues pruned to eliminate duplicates Z: 10 25.167 2.313 0.857 0.694 1.000 0.778 CB 1.636 10 residues pruned to eliminate duplicates Z: 11 22.306 2.261 0.803 0.630 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 43 37.389 2.157 0.834 0.632 0.905 0.690 CB 1.424 43 residues pruned to eliminate duplicates Z: 40 43.230 2.172 0.780 0.683 0.974 0.744 CB 1.554 40 residues pruned to eliminate duplicates Z: 90 62.117 2.227 0.855 0.581 0.933 0.674 CB 1.581 90 residues pruned to eliminate duplicates Z: 61 49.078 2.215 0.918 0.568 0.900 0.583 CB 1.550 61 residues pruned to eliminate duplicates Z: 61 47.382 2.199 0.768 0.595 0.933 0.683 CB 1.539 61 residues pruned to eliminate duplicates Z: 120 73.853 2.263 0.944 0.589 0.908 0.655 CB 1.558 120 residues pruned to eliminate duplicates Z: 61 53.254 2.231 0.882 0.574 0.983 0.667 CB 1.551 61 residues pruned to eliminate duplicates Z: 58 40.878 2.166 0.841 0.513 0.877 0.596 CB 1.528 58 residues pruned to eliminate duplicates Z: 47 47.177 2.201 0.929 0.633 0.913 0.674 CB 1.583 47 residues pruned to eliminate duplicates Z: 54 55.930 2.270 1.037 0.641 0.943 0.698 CB 1.544 54 residues pruned to eliminate duplicates Z: 67 56.009 2.217 0.913 0.570 0.955 0.712 CB 1.592 67 residues pruned to eliminate duplicates Z: 41 52.454 2.240 1.043 0.684 0.975 0.675 CB 1.570 41 residues pruned to eliminate duplicates Z: 37 54.680 2.247 1.128 0.678 0.972 0.722 CB 1.664 37 residues pruned to eliminate duplicates Z: 55 59.719 2.283 1.025 0.632 0.963 0.648 CB 1.612 55 residues pruned to eliminate duplicates Z: 48 50.257 2.230 0.979 0.602 0.957 0.660 CB 1.574 48 residues pruned to eliminate duplicates Z: 51 52.471 2.230 0.985 0.582 0.980 0.660 CB 1.580 51 residues pruned to eliminate duplicates Z: 60 48.201 2.205 0.945 0.555 0.915 0.576 CB 1.515 60 residues pruned to eliminate duplicates Z: 50 49.395 2.245 0.912 0.572 0.959 0.653 CB 1.598 50 residues pruned to eliminate duplicates Z: 119 71.426 2.264 0.865 0.581 0.949 0.627 CB 1.519 119 residues pruned to eliminate duplicates Z: 60 55.601 2.255 0.955 0.595 0.966 0.627 CB 1.552 60 residues pruned to eliminate duplicates Z: 61 50.706 2.213 0.933 0.581 0.900 0.567 CB 1.573 61 residues pruned to eliminate duplicates Z: 48 46.952 2.263 0.968 0.604 0.894 0.681 CB 1.559 48 residues pruned to eliminate duplicates Z: 59 47.910 2.201 0.948 0.537 0.966 0.603 CB 1.465 59 residues pruned to eliminate duplicates Z: 56 46.550 2.197 0.971 0.546 0.909 0.636 CB 1.524 56 residues pruned to eliminate duplicates Z: 39 49.865 2.207 1.064 0.638 0.947 0.711 CB 1.648 39 residues pruned to eliminate duplicates Z: 87 60.609 2.166 1.033 0.626 0.907 0.651 CB 1.454 87 residues pruned to eliminate duplicates Z: 58 53.481 2.251 0.937 0.611 0.947 0.649 CB 1.544 58 residues pruned to eliminate duplicates Z: 59 53.025 2.251 0.913 0.634 0.948 0.621 CB 1.504 59 residues pruned to eliminate duplicates Z: 120 76.149 2.266 0.950 0.616 0.924 0.597 CB 1.532 120 residues pruned to eliminate duplicates Z: 6 3.451 1.592 0.236 0.283 1.000 0.600 CA 1.002 6 residues pruned to eliminate duplicates Z: 55 61.200 2.292 1.045 0.628 0.981 0.630 CB 1.605 55 residues pruned to eliminate duplicates Z: 58 53.384 2.274 0.895 0.596 0.947 0.614 CB 1.580 58 residues pruned to eliminate duplicates Z: 23 16.871 2.176 0.571 0.319 0.909 0.545 CB 1.413 23 residues pruned to eliminate duplicates Z: 51 49.777 2.237 0.956 0.557 0.960 0.620 CB 1.585 51 residues pruned to eliminate duplicates Z: 56 47.180 2.212 0.902 0.543 0.964 0.600 CB 1.504 56 residues pruned to eliminate duplicates Z: 51 53.091 2.241 1.066 0.634 0.920 0.600 CB 1.555 51 residues pruned to eliminate duplicates Z: 50 49.615 2.246 0.995 0.566 0.939 0.755 CB 1.581 50 residues pruned to eliminate duplicates Z: 59 48.899 2.222 1.033 0.583 0.862 0.655 CB 1.523 59 residues pruned to eliminate duplicates Z: 59 46.687 2.215 0.877 0.582 0.931 0.586 CB 1.464 59 residues pruned to eliminate duplicates Z: 57 53.823 2.245 0.986 0.604 0.946 0.679 CB 1.544 57 residues pruned to eliminate duplicates Z: 92 66.791 2.234 0.977 0.569 0.945 0.692 CB 1.569 92 residues pruned to eliminate duplicates Z: 60 46.739 2.199 0.957 0.590 0.881 0.593 CB 1.472 60 residues pruned to eliminate duplicates Z: 52 43.423 2.217 0.877 0.550 0.922 0.627 CB 1.510 52 residues pruned to eliminate duplicates Z: 14 11.724 2.040 0.540 0.372 0.846 0.308 CA 1.403 14 residues pruned to eliminate duplicates Z: 83 56.670 2.178 0.905 0.559 0.902 0.659 CB 1.579 83 residues pruned to eliminate duplicates Z: 52 45.857 2.167 0.995 0.560 0.941 0.549 CB 1.488 52 residues pruned to eliminate duplicates Z: 52 46.198 2.208 0.986 0.539 0.980 0.627 CB 1.448 52 residues pruned to eliminate duplicates Z: 120 74.519 2.265 0.938 0.609 0.908 0.647 CB 1.547 120 residues pruned to eliminate duplicates Z: 175 91.119 2.261 0.923 0.611 0.925 0.678 CB 1.547 120 residues pruned to eliminate duplicates Z: 7 5.110 2.005 0.347 0.248 0.833 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 121 73.672 2.255 0.888 0.588 0.942 0.550 CB 1.541 121 residues pruned to eliminate duplicates Z: 63 48.599 2.238 0.910 0.597 0.871 0.645 CB 1.511 63 residues pruned to eliminate duplicates Z: 117 71.533 2.239 0.852 0.575 0.966 0.647 CB 1.543 117 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 176 CC for partial structure against native data = 35.28 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.468, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.749 for dens.mod. cycle 2 = 0.300, Contrast = 0.638, Connect. = 0.779 for dens.mod. cycle 3 = 0.300, Contrast = 0.649, Connect. = 0.783 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.785 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.789 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1459 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.690 2.103 0.749 0.870 0.933 0.733 CB 1.684 B: 19 35.294 2.311 0.899 0.810 0.944 0.778 CB 1.532 C: 19 48.651 2.304 1.305 0.869 1.000 0.667 CB 1.578 19 residues pruned to eliminate duplicates D: 19 43.051 2.356 0.945 0.827 1.000 0.778 CB 1.669 E: 20 41.690 2.242 1.093 0.857 1.000 0.737 CB 1.501 20 residues pruned to eliminate duplicates F: 19 42.020 2.323 1.033 0.846 0.944 0.833 CA 1.649 19 residues pruned to eliminate duplicates G: 18 27.949 1.996 0.662 0.812 1.000 0.824 CA 1.558 17 residues pruned to eliminate duplicates H: 18 54.247 2.428 1.278 0.884 1.000 0.824 CB 1.718 19 residues pruned to eliminate duplicates I: 10 16.659 2.108 0.496 0.881 0.889 0.667 CB 1.434 J: 20 41.278 2.243 0.880 0.864 1.000 0.737 CB 1.647 19 residues pruned to eliminate duplicates K: 19 51.712 2.217 1.314 0.924 1.000 0.889 CB 1.668 L: 20 36.540 2.237 0.737 0.847 1.000 0.842 CA 1.601 20 residues pruned to eliminate duplicates M: 18 50.951 2.411 1.176 0.895 1.000 0.882 CB 1.688 18 residues pruned to eliminate duplicates N: 18 29.467 2.039 0.769 0.838 0.941 0.706 CA 1.573 17 residues pruned to eliminate duplicates O: 19 47.882 2.342 1.055 0.865 1.000 0.889 CB 1.719 19 residues pruned to eliminate duplicates P: 19 41.739 2.351 0.969 0.803 0.944 0.833 CB 1.727 19 residues pruned to eliminate duplicates Q: 19 54.702 2.356 1.467 0.833 1.000 0.778 CB 1.665 19 residues pruned to eliminate duplicates R: 19 53.213 2.340 1.367 0.853 1.000 0.778 CB 1.674 19 residues pruned to eliminate duplicates S: 20 40.404 2.253 0.917 0.857 1.000 0.895 CB 1.582 20 residues pruned to eliminate duplicates T: 18 53.203 2.411 1.259 0.915 1.000 0.824 CB 1.675 18 residues pruned to eliminate duplicates U: 17 27.860 2.084 0.678 0.849 0.938 0.625 CB 1.575 17 residues pruned to eliminate duplicates V: 19 49.055 2.213 1.218 0.935 1.000 0.722 CB 1.641 18 residues pruned to eliminate duplicates W: 19 40.959 2.350 0.970 0.848 1.000 0.944 CB 1.546 19 residues pruned to eliminate duplicates X: 19 39.244 2.210 0.798 0.936 1.000 0.889 CB 1.621 19 residues pruned to eliminate duplicates Y: 20 34.871 2.247 0.700 0.851 1.000 0.789 CB 1.550 20 residues pruned to eliminate duplicates Z: 16 23.933 2.288 0.259 0.810 0.933 0.733 CB 1.755 Z: 20 40.114 2.252 0.924 0.877 1.000 0.895 CB 1.542 20 residues pruned to eliminate duplicates Z: 19 46.271 2.286 1.133 0.911 0.944 0.944 CA 1.678 19 residues pruned to eliminate duplicates Z: 18 27.785 2.140 0.523 0.786 1.000 0.588 CA 1.608 16 residues pruned to eliminate duplicates Z: 120 76.331 2.284 0.906 0.608 0.941 0.639 CB 1.542 67 residues pruned to eliminate duplicates Z: 10 8.199 1.970 0.841 0.283 0.778 0.667 CB 1.237 Z: 7 15.396 2.013 0.712 0.813 1.000 0.833 CB 1.390 7 residues pruned to eliminate duplicates Z: 11 16.782 2.141 0.539 0.814 0.900 0.600 CA 1.362 10 residues pruned to eliminate duplicates Z: 20 39.437 2.220 0.918 0.832 1.000 0.789 CB 1.596 20 residues pruned to eliminate duplicates Z: 18 52.200 2.395 1.339 0.897 1.000 0.765 CB 1.618 18 residues pruned to eliminate duplicates Z: 69 55.682 2.278 0.783 0.623 0.941 0.735 CB 1.573 69 residues pruned to eliminate duplicates Z: 18 28.570 2.139 0.771 0.806 0.882 0.706 CB 1.587 18 residues pruned to eliminate duplicates Z: 16 28.410 2.238 0.734 0.805 0.933 0.733 CB 1.553 16 residues pruned to eliminate duplicates Z: 18 30.239 2.126 0.815 0.798 0.882 0.647 CB 1.659 18 residues pruned to eliminate duplicates Z: 20 44.914 2.149 1.041 0.951 1.000 0.895 CA 1.619 20 residues pruned to eliminate duplicates Z: 20 38.336 2.248 0.845 0.861 1.000 0.895 CB 1.558 20 residues pruned to eliminate duplicates Z: 62 51.292 2.201 0.779 0.633 0.934 0.770 CB 1.585 42 residues pruned to eliminate duplicates Z: 17 24.723 2.171 0.649 0.820 0.875 0.688 CB 1.494 17 residues pruned to eliminate duplicates Z: 17 32.224 2.047 0.854 0.797 1.000 0.812 CA 1.636 17 residues pruned to eliminate duplicates Z: 111 77.450 2.284 0.970 0.612 0.964 0.673 CB 1.531 111 residues pruned to eliminate duplicates Z: 20 48.637 2.286 1.182 0.834 1.000 0.842 CB 1.678 20 residues pruned to eliminate duplicates Z: 20 36.135 2.250 0.853 0.809 1.000 0.842 CB 1.519 20 residues pruned to eliminate duplicates Z: 19 54.403 2.238 1.354 0.942 1.000 0.722 CA 1.687 19 residues pruned to eliminate duplicates Z: 28 32.144 2.078 0.812 0.695 0.852 0.556 CB 1.614 59 residues pruned to eliminate duplicates Z: 68 47.242 2.176 0.836 0.570 0.925 0.627 CB 1.458 68 residues pruned to eliminate duplicates Z: 7 17.766 2.048 0.754 0.846 1.000 0.833 CB 1.500 7 residues pruned to eliminate duplicates Z: 8 18.432 2.250 0.785 0.893 0.857 0.857 CB 1.453 8 residues pruned to eliminate duplicates Z: 17 25.259 2.172 0.658 0.802 0.875 0.812 CB 1.539 17 residues pruned to eliminate duplicates Z: 55 48.765 2.247 0.853 0.592 0.944 0.537 CB 1.545 56 residues pruned to eliminate duplicates Z: 17 31.433 2.166 0.928 0.709 1.000 0.812 CB 1.556 17 residues pruned to eliminate duplicates Z: 110 70.231 2.287 0.877 0.584 0.936 0.550 CB 1.546 110 residues pruned to eliminate duplicates Z: 9 24.737 2.284 0.801 0.878 1.000 0.750 CB 1.543 9 residues pruned to eliminate duplicates Z: 9 21.050 2.168 0.985 0.695 0.875 0.875 CB 1.654 Z: 8 13.169 2.242 0.187 0.774 0.857 0.857 CB 1.712 8 residues pruned to eliminate duplicates Z: 20 37.104 2.200 0.870 0.838 1.000 0.842 CB 1.546 Z: 19 45.816 2.261 1.209 0.916 0.944 0.833 CA 1.616 19 residues pruned to eliminate duplicates Z: 12 17.624 1.994 0.903 0.715 0.727 0.727 CB 1.584 12 residues pruned to eliminate duplicates Z: 38 32.753 2.146 0.886 0.525 0.892 0.649 CB 1.455 58 residues pruned to eliminate duplicates Z: 36 21.325 1.785 0.685 0.661 0.971 0.600 CB 1.063 7 residues pruned to eliminate duplicates Z: 62 58.537 2.235 0.989 0.648 0.934 0.672 CB 1.572 62 residues pruned to eliminate duplicates Z: 20 43.198 2.261 1.076 0.840 1.000 0.895 CB 1.575 Z: 69 52.919 2.272 0.798 0.615 0.941 0.750 CB 1.497 89 residues pruned to eliminate duplicates Z: 120 71.225 2.246 0.906 0.579 0.924 0.630 CB 1.530 120 residues pruned to eliminate duplicates Z: 42 39.514 2.150 0.949 0.544 0.902 0.634 CB 1.564 42 residues pruned to eliminate duplicates Z: 18 29.801 2.062 0.735 0.837 1.000 0.765 CA 1.512 18 residues pruned to eliminate duplicates Z: 21 40.469 2.245 0.983 0.848 0.900 0.800 CB 1.674 21 residues pruned to eliminate duplicates Z: 9 15.160 1.962 0.285 0.811 1.000 0.875 CA 1.621 9 residues pruned to eliminate duplicates Z: 18 26.234 2.112 0.543 0.827 1.000 0.647 CB 1.471 18 residues pruned to eliminate duplicates Z: 20 46.516 2.153 1.112 0.940 1.000 0.632 CA 1.629 20 residues pruned to eliminate duplicates Z: 53 44.976 2.221 0.858 0.546 0.942 0.558 CB 1.532 53 residues pruned to eliminate duplicates Z: 20 41.401 2.304 0.962 0.813 0.947 0.737 CB 1.689 20 residues pruned to eliminate duplicates Z: 19 47.230 2.232 1.283 0.936 0.944 0.889 CB 1.611 19 residues pruned to eliminate duplicates Z: 17 12.669 1.880 0.611 0.511 0.750 0.250 CB 1.379 17 residues pruned to eliminate duplicates Z: 19 44.824 2.219 1.151 0.931 0.944 0.778 CB 1.637 19 residues pruned to eliminate duplicates Z: 95 67.281 2.233 0.888 0.613 0.947 0.681 CB 1.562 95 residues pruned to eliminate duplicates Z: 35 42.917 2.166 1.024 0.576 0.971 0.676 CB 1.607 35 residues pruned to eliminate duplicates Z: 68 56.837 2.220 0.921 0.591 0.910 0.582 CB 1.640 72 residues pruned to eliminate duplicates Z: 15 23.738 2.231 0.495 0.809 0.929 0.429 CB 1.564 15 residues pruned to eliminate duplicates Z: 15 28.717 2.341 0.492 0.867 0.929 0.786 CB 1.731 15 residues pruned to eliminate duplicates Z: 17 31.345 2.127 0.695 0.805 0.938 0.750 CA 1.777 17 residues pruned to eliminate duplicates Z: 120 71.320 2.268 0.853 0.587 0.916 0.664 CB 1.563 120 residues pruned to eliminate duplicates Z: 17 30.666 2.163 0.672 0.824 0.938 0.750 CB 1.708 17 residues pruned to eliminate duplicates Z: 11 17.364 2.161 0.556 0.856 0.900 0.700 CB 1.338 10 residues pruned to eliminate duplicates Z: 19 22.828 1.724 0.613 0.953 1.000 0.889 CB 1.331 20 residues pruned to eliminate duplicates Z: 16 23.767 1.844 0.620 0.946 1.000 0.733 CA 1.421 16 residues pruned to eliminate duplicates Z: 37 44.368 2.225 0.900 0.602 0.972 0.722 CA 1.632 37 residues pruned to eliminate duplicates Z: 12 10.942 1.905 0.975 0.379 0.818 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 18 45.162 2.402 1.077 0.867 1.000 0.647 CB 1.607 Z: 6 16.042 1.962 0.611 0.884 1.000 1.000 CA 1.640 6 residues pruned to eliminate duplicates Z: 37 44.152 2.275 0.924 0.587 0.917 0.722 CB 1.686 37 residues pruned to eliminate duplicates Z: 11 9.422 2.154 0.368 0.432 0.900 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 111 61.956 2.178 0.773 0.585 0.918 0.555 CB 1.535 129 residues pruned to eliminate duplicates Z: 11 18.174 2.230 0.841 0.556 0.900 0.700 CB 1.473 11 residues pruned to eliminate duplicates Z: 112 70.269 2.275 0.856 0.594 0.937 0.622 CB 1.542 112 residues pruned to eliminate duplicates Z: 110 74.858 2.265 1.008 0.625 0.917 0.670 CB 1.528 110 residues pruned to eliminate duplicates Z: 20 42.899 2.224 1.205 0.826 1.000 0.895 CB 1.513 20 residues pruned to eliminate duplicates Z: 20 37.759 2.167 1.011 0.921 0.947 0.737 CA 1.476 20 residues pruned to eliminate duplicates Z: 102 67.761 2.216 0.886 0.628 0.931 0.634 CB 1.537 102 residues pruned to eliminate duplicates Z: 18 29.373 2.089 0.835 0.839 0.882 0.706 CB 1.573 18 residues pruned to eliminate duplicates Z: 36 33.178 2.156 0.741 0.623 0.886 0.686 CB 1.502 36 residues pruned to eliminate duplicates Z: 17 16.756 2.053 0.850 0.439 0.875 0.688 CB 1.343 10 residues pruned to eliminate duplicates Z: 114 68.188 2.255 0.851 0.592 0.912 0.611 CB 1.544 114 residues pruned to eliminate duplicates Z: 22 45.102 2.273 1.145 0.863 0.905 0.476 CB 1.636 22 residues pruned to eliminate duplicates Z: 17 34.644 2.058 0.938 0.816 0.938 0.688 CB 1.760 17 residues pruned to eliminate duplicates Z: 6 3.988 1.372 0.356 0.557 1.000 0.600 N 0.906 6 residues pruned to eliminate duplicates Z: 9 21.179 2.289 0.429 0.885 1.000 0.875 CA 1.654 9 residues pruned to eliminate duplicates Z: 50 45.028 2.227 0.954 0.576 0.918 0.673 CB 1.496 50 residues pruned to eliminate duplicates Z: 38 49.112 2.216 1.036 0.682 0.946 0.622 CB 1.601 38 residues pruned to eliminate duplicates Z: 18 44.815 2.364 1.168 0.838 1.000 0.706 CB 1.585 Z: 34 33.648 2.136 0.882 0.524 0.970 0.758 CB 1.468 52 residues pruned to eliminate duplicates Z: 6 4.980 1.685 0.730 0.516 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 20 35.881 2.232 0.977 0.798 1.000 0.737 CB 1.438 Z: 18 37.326 2.038 1.288 0.802 0.941 0.706 CA 1.584 18 residues pruned to eliminate duplicates Z: 7 3.175 1.706 -0.010 0.477 0.833 0.833 C 0.943 Z: 16 25.399 1.841 0.764 0.948 1.000 0.867 CB 1.395 17 residues pruned to eliminate duplicates Z: 15 29.848 2.289 0.805 0.866 0.857 0.786 CB 1.649 15 residues pruned to eliminate duplicates Z: 36 43.202 2.234 0.896 0.604 0.943 0.800 CB 1.657 36 residues pruned to eliminate duplicates Z: 6 5.188 1.588 0.605 0.476 1.000 0.800 CB 0.933 Z: 17 24.581 1.816 0.679 0.932 1.000 0.875 CB 1.408 17 residues pruned to eliminate duplicates Z: 75 50.756 2.160 0.853 0.550 0.905 0.676 CB 1.551 75 residues pruned to eliminate duplicates Z: 18 21.869 1.809 0.710 0.899 0.941 0.824 CB 1.303 18 residues pruned to eliminate duplicates Z: 14 21.854 1.819 0.643 0.915 1.000 0.846 CB 1.433 14 residues pruned to eliminate duplicates Z: 18 47.829 2.390 1.272 0.842 1.000 0.765 CB 1.591 19 residues pruned to eliminate duplicates Z: 20 40.528 2.255 1.050 0.846 1.000 0.632 CB 1.495 20 residues pruned to eliminate duplicates Z: 16 22.636 1.843 0.673 0.948 1.000 0.733 CB 1.309 16 residues pruned to eliminate duplicates Z: 62 62.861 2.247 1.033 0.647 0.934 0.639 CB 1.644 62 residues pruned to eliminate duplicates Z: 19 52.679 2.230 1.287 0.952 1.000 0.667 CB 1.677 19 residues pruned to eliminate duplicates Z: 16 27.706 2.201 0.605 0.781 0.933 0.667 CA 1.694 16 residues pruned to eliminate duplicates Z: 110 76.580 2.295 0.958 0.614 0.945 0.688 CB 1.550 110 residues pruned to eliminate duplicates Z: 15 32.372 2.231 0.687 0.865 1.000 0.786 CB 1.684 15 residues pruned to eliminate duplicates Z: 18 10.218 1.798 0.471 0.503 0.882 0.647 CB 1.059 18 residues pruned to eliminate duplicates Z: 51 52.701 2.247 0.975 0.585 0.960 0.640 CB 1.613 51 residues pruned to eliminate duplicates Z: 11 17.483 2.155 0.551 0.758 0.900 0.700 CA 1.461 11 residues pruned to eliminate duplicates Z: 62 57.452 2.235 0.941 0.647 0.934 0.770 CB 1.582 62 residues pruned to eliminate duplicates Z: 9 10.100 1.836 0.807 0.559 0.750 0.750 N 1.356 9 residues pruned to eliminate duplicates Z: 19 54.485 2.346 1.454 0.846 1.000 0.556 CB 1.657 24 residues pruned to eliminate duplicates Z: 61 55.625 2.272 0.856 0.633 0.900 0.767 CB 1.670 61 residues pruned to eliminate duplicates Z: 41 42.445 2.222 0.924 0.594 0.900 0.700 CB 1.594 41 residues pruned to eliminate duplicates Z: 10 15.648 2.184 0.375 0.907 1.000 0.778 CB 1.235 10 residues pruned to eliminate duplicates Z: 82 64.078 2.272 0.994 0.578 0.975 0.741 CB 1.495 82 residues pruned to eliminate duplicates Z: 36 39.373 2.181 0.831 0.582 0.971 0.714 CB 1.584 36 residues pruned to eliminate duplicates Z: 18 46.627 2.380 1.396 0.825 0.882 0.706 CB 1.695 18 residues pruned to eliminate duplicates Z: 17 24.842 1.818 0.706 0.943 1.000 0.625 CB 1.388 17 residues pruned to eliminate duplicates Z: 120 68.220 2.207 0.788 0.585 0.933 0.655 CB 1.566 139 residues pruned to eliminate duplicates Z: 42 47.328 2.211 0.949 0.586 0.976 0.683 CB 1.619 42 residues pruned to eliminate duplicates Z: 34 36.574 2.190 0.959 0.556 0.970 0.697 CB 1.448 40 residues pruned to eliminate duplicates Z: 10 27.993 2.253 0.785 0.833 1.000 0.889 CA 1.741 10 residues pruned to eliminate duplicates Z: 6 5.333 1.661 0.331 0.747 0.800 0.600 CA 1.082 6 residues pruned to eliminate duplicates Z: 9 11.013 1.931 0.607 0.507 0.875 0.625 CB 1.424 9 residues pruned to eliminate duplicates Z: 17 21.446 2.164 0.585 0.791 0.812 0.625 CB 1.491 17 residues pruned to eliminate duplicates Z: 7 16.178 1.926 0.651 0.902 1.000 1.000 CA 1.481 7 residues pruned to eliminate duplicates Z: 19 37.929 2.308 0.889 0.815 1.000 0.778 CB 1.559 Z: 62 45.007 2.194 0.797 0.576 0.951 0.525 CB 1.429 62 residues pruned to eliminate duplicates Z: 8 13.986 2.119 0.559 0.858 0.857 0.714 CB 1.375 8 residues pruned to eliminate duplicates Z: 28 20.331 2.083 0.533 0.423 0.852 0.519 CB 1.558 28 residues pruned to eliminate duplicates Z: 11 6.883 1.794 0.534 0.362 0.600 0.300 C 1.529 11 residues pruned to eliminate duplicates Z: 47 50.965 2.293 0.953 0.643 0.978 0.739 CB 1.501 66 residues pruned to eliminate duplicates Z: 10 19.970 2.207 0.532 0.905 1.000 1.000 CB 1.401 10 residues pruned to eliminate duplicates Z: 17 23.155 1.771 0.641 0.945 1.000 1.000 CA 1.378 17 residues pruned to eliminate duplicates Z: 90 50.174 2.143 0.794 0.509 0.933 0.640 CB 1.471 90 residues pruned to eliminate duplicates Z: 10 3.251 1.285 0.398 0.407 0.667 0.444 N 0.997 Z: 20 37.680 2.212 0.929 0.800 1.000 0.737 CB 1.558 20 residues pruned to eliminate duplicates Z: 31 22.345 2.148 0.554 0.417 0.900 0.500 CB 1.481 31 residues pruned to eliminate duplicates Z: 30 44.750 2.173 1.002 0.728 0.966 0.724 CB 1.612 30 residues pruned to eliminate duplicates Z: 42 39.371 2.288 0.782 0.578 0.902 0.561 CB 1.549 42 residues pruned to eliminate duplicates Z: 47 23.747 2.074 0.550 0.391 0.870 0.587 CB 1.405 47 residues pruned to eliminate duplicates Z: 22 20.120 2.199 0.616 0.383 1.000 0.571 CB 1.399 22 residues pruned to eliminate duplicates Z: 20 39.953 2.245 1.046 0.850 0.947 0.789 CB 1.560 Z: 20 39.297 2.199 1.223 0.843 0.947 0.789 CB 1.450 20 residues pruned to eliminate duplicates Z: 18 49.238 2.304 1.130 0.949 1.000 0.941 CB 1.679 18 residues pruned to eliminate duplicates Z: 32 47.767 2.204 1.055 0.753 0.935 0.581 CB 1.616 33 residues pruned to eliminate duplicates Z: 19 21.007 1.703 0.647 0.949 1.000 0.889 CB 1.219 19 residues pruned to eliminate duplicates Z: 20 38.666 2.209 0.974 0.855 1.000 0.895 CB 1.502 20 residues pruned to eliminate duplicates Z: 8 5.888 1.427 0.231 0.825 1.000 0.714 CB 0.956 Z: 16 10.405 1.770 0.847 0.405 0.933 0.533 CB 0.973 16 residues pruned to eliminate duplicates Z: 7 4.662 1.502 0.337 0.860 0.833 0.667 CB 0.836 7 residues pruned to eliminate duplicates Z: 6 3.652 1.616 0.080 0.516 0.800 0.800 C 1.151 6 residues pruned to eliminate duplicates Z: 19 21.385 1.686 0.768 0.899 0.944 0.667 CA 1.279 19 residues pruned to eliminate duplicates Z: 7 12.653 1.567 0.805 0.808 1.000 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 37 49.850 2.235 1.057 0.738 0.944 0.667 CB 1.546 37 residues pruned to eliminate duplicates Z: 18 48.921 2.246 1.321 0.945 1.000 0.706 CB 1.575 20 residues pruned to eliminate duplicates Z: 17 23.091 1.768 0.611 0.944 1.000 1.000 CA 1.404 17 residues pruned to eliminate duplicates Z: 11 16.519 2.038 0.367 0.852 1.000 0.700 CA 1.386 11 residues pruned to eliminate duplicates Z: 18 24.099 1.758 0.700 0.945 1.000 0.941 CB 1.353 18 residues pruned to eliminate duplicates Z: 32 17.768 1.722 0.663 0.682 0.935 0.613 CB 1.008 32 residues pruned to eliminate duplicates Z: 21 16.430 2.000 0.508 0.565 0.850 0.600 CB 1.346 20 residues pruned to eliminate duplicates Z: 38 38.250 2.148 0.833 0.641 0.892 0.730 CB 1.569 38 residues pruned to eliminate duplicates Z: 21 39.755 2.039 1.156 0.922 0.950 0.350 CB 1.497 21 residues pruned to eliminate duplicates Z: 20 37.849 2.173 1.292 0.860 0.895 0.632 CB 1.433 20 residues pruned to eliminate duplicates Z: 10 8.219 1.742 0.637 0.580 0.889 0.667 CB 1.000 10 residues pruned to eliminate duplicates Z: 16 18.046 1.771 0.354 0.925 1.000 0.933 CA 1.363 16 residues pruned to eliminate duplicates Z: 18 21.315 1.740 0.570 0.930 1.000 0.353 CB 1.324 18 residues pruned to eliminate duplicates Z: 7 2.202 1.510 0.003 0.561 0.833 0.667 CB 0.671 Z: 12 7.934 1.762 0.275 0.528 0.909 0.727 CB 1.140 Z: 17 50.492 2.350 1.543 0.893 0.938 0.812 CB 1.617 17 residues pruned to eliminate duplicates Z: 120 70.324 2.252 0.841 0.592 0.941 0.605 CB 1.513 120 residues pruned to eliminate duplicates Z: 9 8.069 2.137 0.487 0.264 0.750 0.750 CA 1.567 9 residues pruned to eliminate duplicates Z: 18 18.210 1.722 0.413 0.918 1.000 0.941 CB 1.281 18 residues pruned to eliminate duplicates Z: 37 35.705 2.179 0.772 0.573 0.972 0.667 CB 1.477 37 residues pruned to eliminate duplicates Z: 16 21.180 1.769 0.840 0.950 1.000 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 36 32.455 2.218 0.770 0.499 0.943 0.657 CB 1.483 36 residues pruned to eliminate duplicates Z: 15 8.557 1.965 0.506 0.233 0.929 0.643 CB 1.136 10 residues pruned to eliminate duplicates Z: 81 60.413 2.227 0.817 0.579 0.950 0.738 CB 1.629 81 residues pruned to eliminate duplicates Z: 6 2.400 1.502 0.159 0.510 0.800 0.600 C 0.763 6 0.969 1.291 0.176 0.394 0.600 0.400 O 0.532 ? Z: 43 39.398 2.202 0.793 0.517 0.952 0.690 CB 1.589 43 residues pruned to eliminate duplicates Z: 10 5.173 1.567 0.351 0.367 0.889 0.667 CB 1.058 Z: 22 22.765 1.643 0.833 0.892 1.000 0.619 CB 1.185 22 residues pruned to eliminate duplicates Z: 18 20.302 1.717 0.638 0.934 1.000 0.941 CB 1.221 18 residues pruned to eliminate duplicates Z: 19 25.246 2.033 1.102 0.661 0.889 0.722 CB 1.349 19 residues pruned to eliminate duplicates Z: 20 35.975 2.243 0.865 0.822 0.947 0.842 CB 1.575 20 residues pruned to eliminate duplicates Z: 48 49.956 2.233 0.884 0.660 0.894 0.596 CB 1.670 48 residues pruned to eliminate duplicates Z: 62 48.469 2.161 0.853 0.588 0.918 0.574 CB 1.551 62 residues pruned to eliminate duplicates Z: 20 41.755 2.225 0.944 0.820 1.000 0.737 CA 1.677 25 residues pruned to eliminate duplicates Z: 20 20.237 1.791 0.905 0.643 0.895 0.368 CB 1.330 20 residues pruned to eliminate duplicates Z: 6 2.070 1.218 0.326 0.625 1.000 1.000 CB 0.509 7 residues pruned to eliminate duplicates Z: 33 21.139 2.101 0.559 0.420 0.812 0.562 CB 1.526 33 residues pruned to eliminate duplicates Z: 26 41.854 2.285 1.077 0.627 1.000 0.640 CB 1.565 19 residues pruned to eliminate duplicates Z: 12 13.667 1.983 1.025 0.369 0.909 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 7 2.336 1.501 -0.210 0.380 1.000 0.333 CB 0.915 Z: 41 50.085 2.214 0.968 0.619 1.000 0.700 CB 1.625 41 residues pruned to eliminate duplicates Z: 17 21.422 1.801 0.478 0.951 1.000 1.000 CB 1.387 17 residues pruned to eliminate duplicates Z: 44 50.261 2.157 1.011 0.616 1.000 0.721 CB 1.583 44 residues pruned to eliminate duplicates Z: 35 28.381 1.960 0.902 0.579 0.912 0.559 CB 1.327 35 residues pruned to eliminate duplicates Z: 27 34.015 2.116 0.891 0.706 0.962 0.731 CB 1.437 27 residues pruned to eliminate duplicates Z: 17 21.918 1.794 0.677 0.922 1.000 0.625 CB 1.281 17 residues pruned to eliminate duplicates Z: 18 19.692 1.727 0.589 0.916 1.000 0.824 CB 1.230 18 residues pruned to eliminate duplicates Z: 16 9.823 1.998 0.442 0.283 0.867 0.400 CB 1.297 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.007 1.738 0.120 0.424 0.800 0.800 C 1.244 6 residues pruned to eliminate duplicates Z: 10 5.506 1.433 0.462 0.622 0.889 0.667 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 5.370 1.498 0.621 0.828 0.833 0.667 CB 0.816 7 residues pruned to eliminate duplicates Z: 7 6.694 1.546 0.399 0.867 1.000 0.500 CB 0.924 10 residues pruned to eliminate duplicates Z: 8 5.791 1.470 0.512 0.694 0.857 0.571 CB 0.962 8 residues pruned to eliminate duplicates Z: 8 6.489 1.507 0.383 0.722 1.000 0.571 CB 0.963 7 residues pruned to eliminate duplicates Z: 8 5.977 1.477 0.344 0.809 0.857 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 61 56.658 2.262 0.875 0.640 0.933 0.700 CB 1.621 61 residues pruned to eliminate duplicates Z: 63 52.280 2.211 0.846 0.628 0.935 0.629 CB 1.541 63 residues pruned to eliminate duplicates Z: 75 60.715 2.240 0.841 0.637 0.919 0.689 CB 1.639 56 residues pruned to eliminate duplicates Z: 16 40.316 2.345 0.831 0.824 1.000 0.800 CB 1.832 16 residues pruned to eliminate duplicates Z: 63 59.042 2.233 0.943 0.649 0.919 0.694 CB 1.636 63 residues pruned to eliminate duplicates Z: 19 24.565 2.198 1.039 0.572 0.889 0.722 CB 1.355 29 residues pruned to eliminate duplicates Z: 62 60.357 2.247 0.990 0.646 0.934 0.689 CB 1.613 62 residues pruned to eliminate duplicates Z: 64 56.588 2.235 0.957 0.615 0.905 0.667 CB 1.616 64 residues pruned to eliminate duplicates Z: 30 36.424 2.153 1.056 0.670 0.862 0.621 CB 1.515 30 residues pruned to eliminate duplicates Z: 29 35.282 2.174 0.905 0.671 0.857 0.607 CB 1.605 29 residues pruned to eliminate duplicates Z: 62 59.129 2.244 0.905 0.638 0.951 0.738 CB 1.637 62 residues pruned to eliminate duplicates Z: 47 46.960 2.234 0.784 0.615 0.957 0.696 CB 1.629 47 residues pruned to eliminate duplicates Z: 61 60.165 2.275 0.914 0.648 0.950 0.700 CB 1.635 61 residues pruned to eliminate duplicates Z: 63 58.131 2.233 0.917 0.629 0.919 0.710 CB 1.662 63 residues pruned to eliminate duplicates Z: 62 57.964 2.248 0.884 0.640 0.934 0.770 CB 1.645 62 residues pruned to eliminate duplicates Z: 62 56.870 2.241 0.856 0.636 0.951 0.721 CB 1.621 62 residues pruned to eliminate duplicates Z: 60 62.922 2.299 0.910 0.649 0.949 0.712 CB 1.711 60 residues pruned to eliminate duplicates Z: 46 44.008 2.213 0.808 0.593 0.911 0.711 CB 1.647 46 residues pruned to eliminate duplicates Z: 62 57.812 2.240 0.818 0.646 0.951 0.721 CB 1.668 62 residues pruned to eliminate duplicates Z: 62 56.298 2.239 0.815 0.642 0.934 0.689 CB 1.662 62 residues pruned to eliminate duplicates Z: 41 46.127 2.229 0.973 0.609 0.925 0.700 CB 1.616 41 residues pruned to eliminate duplicates Z: 41 44.062 2.238 0.901 0.580 0.950 0.675 CB 1.595 41 residues pruned to eliminate duplicates Z: 62 63.598 2.228 0.996 0.649 0.967 0.721 CB 1.648 62 residues pruned to eliminate duplicates Z: 41 44.856 2.196 0.874 0.583 1.000 0.650 CB 1.592 41 residues pruned to eliminate duplicates Z: 41 48.464 2.241 0.937 0.599 0.975 0.700 CB 1.648 41 residues pruned to eliminate duplicates Z: 46 49.204 2.211 0.913 0.612 0.956 0.667 CB 1.631 46 residues pruned to eliminate duplicates Z: 101 59.029 2.207 0.752 0.592 0.900 0.670 CB 1.553 83 residues pruned to eliminate duplicates Z: 6 4.970 1.914 0.591 0.333 0.600 0.400 C 1.461 6 residues pruned to eliminate duplicates Z: 41 43.293 2.216 0.900 0.597 0.925 0.750 CB 1.603 41 residues pruned to eliminate duplicates Z: 41 40.473 2.188 0.882 0.544 0.925 0.700 CB 1.610 41 residues pruned to eliminate duplicates Z: 41 47.260 2.242 0.948 0.592 0.975 0.625 CB 1.607 41 residues pruned to eliminate duplicates Z: 44 43.245 2.179 0.891 0.569 0.930 0.698 CB 1.609 44 residues pruned to eliminate duplicates Z: 39 41.987 2.192 0.866 0.590 0.947 0.789 CA 1.612 39 residues pruned to eliminate duplicates Z: 35 44.287 2.275 0.905 0.605 0.941 0.794 CA 1.685 35 residues pruned to eliminate duplicates Z: 62 60.864 2.217 1.013 0.642 0.951 0.656 CB 1.608 62 residues pruned to eliminate duplicates Z: 35 51.227 2.296 0.987 0.613 1.000 0.794 CB 1.730 35 residues pruned to eliminate duplicates Z: 37 39.287 2.195 0.893 0.558 0.944 0.750 CB 1.577 37 residues pruned to eliminate duplicates Z: 36 43.980 2.234 0.946 0.599 0.943 0.771 CB 1.650 36 residues pruned to eliminate duplicates Z: 63 54.750 2.259 0.779 0.644 0.935 0.629 CB 1.617 63 residues pruned to eliminate duplicates Z: 36 44.770 2.233 1.019 0.596 0.943 0.657 CB 1.624 36 residues pruned to eliminate duplicates Z: 91 70.299 2.278 0.927 0.611 0.944 0.611 CB 1.608 91 residues pruned to eliminate duplicates Z: 19 45.268 2.367 1.020 0.843 1.000 0.833 CB 1.661 19 residues pruned to eliminate duplicates Z: 40 51.499 2.256 0.995 0.609 0.974 0.718 CB 1.697 40 residues pruned to eliminate duplicates Z: 62 62.491 2.221 1.030 0.627 0.967 0.787 CB 1.628 62 residues pruned to eliminate duplicates Z: 91 68.908 2.276 0.874 0.600 0.956 0.644 CB 1.620 91 residues pruned to eliminate duplicates Z: 63 58.414 2.230 1.001 0.635 0.919 0.726 CB 1.593 63 residues pruned to eliminate duplicates Z: 36 49.945 2.213 1.181 0.601 0.943 0.714 CB 1.685 36 residues pruned to eliminate duplicates Z: 37 41.473 2.175 1.059 0.578 0.917 0.722 CB 1.562 37 residues pruned to eliminate duplicates Z: 35 47.515 2.228 1.051 0.607 0.941 0.735 CB 1.711 35 residues pruned to eliminate duplicates Z: 60 53.558 2.215 1.012 0.608 0.898 0.627 CB 1.572 60 residues pruned to eliminate duplicates Z: 38 44.665 2.214 1.016 0.571 0.946 0.703 CB 1.623 38 residues pruned to eliminate duplicates Z: 40 53.391 2.249 1.003 0.630 1.000 0.692 CA 1.678 40 residues pruned to eliminate duplicates Z: 38 42.375 2.193 0.898 0.585 0.946 0.622 CB 1.630 38 residues pruned to eliminate duplicates Z: 60 55.269 2.222 0.885 0.607 0.932 0.678 CB 1.665 60 residues pruned to eliminate duplicates Z: 36 47.516 2.238 1.013 0.612 0.943 0.657 CA 1.700 36 residues pruned to eliminate duplicates Z: 36 40.675 2.223 0.830 0.609 0.971 0.743 CA 1.568 36 residues pruned to eliminate duplicates Z: 94 61.602 2.210 0.828 0.588 0.914 0.645 CB 1.590 94 residues pruned to eliminate duplicates Z: 46 47.581 2.226 0.945 0.584 0.911 0.644 CB 1.659 46 residues pruned to eliminate duplicates Z: 102 65.535 2.209 0.848 0.585 0.941 0.634 CB 1.565 102 residues pruned to eliminate duplicates Z: 60 56.383 2.210 0.964 0.603 0.949 0.610 CB 1.616 60 residues pruned to eliminate duplicates Z: 70 51.765 2.178 0.923 0.588 0.928 0.638 CB 1.474 67 residues pruned to eliminate duplicates Z: 17 27.082 2.114 0.970 0.836 0.875 0.688 CB 1.391 17 residues pruned to eliminate duplicates Z: 112 70.798 2.268 0.905 0.594 0.937 0.622 CB 1.518 112 residues pruned to eliminate duplicates Z: 77 48.387 2.221 0.790 0.561 0.908 0.579 CB 1.450 77 residues pruned to eliminate duplicates Z: 128 68.345 2.227 0.819 0.596 0.890 0.669 CB 1.536 129 residues pruned to eliminate duplicates Z: 16 33.437 2.287 0.856 0.834 0.867 0.800 CB 1.760 16 residues pruned to eliminate duplicates Z: 29 39.589 2.337 0.979 0.661 0.893 0.679 CB 1.561 29 residues pruned to eliminate duplicates Z: 70 55.948 2.229 0.921 0.584 0.928 0.623 CB 1.565 70 residues pruned to eliminate duplicates Z: 70 48.405 2.238 0.814 0.562 0.899 0.609 CB 1.505 70 residues pruned to eliminate duplicates Z: 48 40.340 2.223 0.852 0.545 0.915 0.638 CB 1.495 48 residues pruned to eliminate duplicates Z: 20 29.140 2.345 0.671 0.662 0.947 0.737 CB 1.549 20 residues pruned to eliminate duplicates Z: 47 45.265 2.270 0.956 0.557 0.913 0.696 CB 1.558 49 residues pruned to eliminate duplicates Z: 17 26.883 2.277 0.523 0.748 0.938 0.625 CB 1.657 17 residues pruned to eliminate duplicates Z: 73 53.181 2.314 0.698 0.593 0.944 0.722 CB 1.545 74 residues pruned to eliminate duplicates Z: 6 3.847 1.706 0.625 0.325 0.600 0.400 CA 1.255 6 residues pruned to eliminate duplicates Z: 40 38.192 2.256 0.749 0.563 0.949 0.641 CB 1.537 40 residues pruned to eliminate duplicates Z: 41 38.098 2.264 0.783 0.579 0.925 0.650 CB 1.495 41 residues pruned to eliminate duplicates Z: 6 3.591 1.776 0.703 0.271 0.800 0.600 CB 0.860 Z: 6 7.827 1.615 0.886 0.479 1.000 0.400 CA 1.174 Z: 7 6.595 1.574 0.694 0.532 0.833 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 42 29.975 2.117 0.882 0.506 0.829 0.512 CB 1.409 42 residues pruned to eliminate duplicates Z: 42 37.598 2.219 0.906 0.527 0.927 0.585 CB 1.459 37 residues pruned to eliminate duplicates Z: 20 35.251 2.226 0.846 0.771 1.000 0.737 CB 1.548 20 residues pruned to eliminate duplicates Z: 121 81.326 2.278 0.919 0.640 0.967 0.675 CB 1.540 121 residues pruned to eliminate duplicates Z: 47 42.439 2.144 0.890 0.602 0.978 0.696 CB 1.432 47 residues pruned to eliminate duplicates Z: 36 42.895 2.236 0.909 0.622 1.000 0.743 CB 1.513 36 residues pruned to eliminate duplicates Z: 35 28.396 2.061 0.851 0.512 0.971 0.559 CB 1.299 35 residues pruned to eliminate duplicates Z: 36 43.075 2.236 1.046 0.579 0.971 0.657 CB 1.518 36 residues pruned to eliminate duplicates Z: 37 41.102 2.200 0.947 0.596 0.972 0.778 CB 1.501 37 residues pruned to eliminate duplicates Z: 40 36.462 2.150 0.856 0.560 0.949 0.718 CB 1.455 40 residues pruned to eliminate duplicates Z: 39 40.800 2.160 0.980 0.591 0.974 0.684 CB 1.457 39 residues pruned to eliminate duplicates Z: 36 44.022 2.241 0.983 0.614 0.971 0.743 CB 1.547 36 residues pruned to eliminate duplicates Z: 43 32.824 2.159 0.972 0.535 0.857 0.595 CB 1.341 43 residues pruned to eliminate duplicates Z: 36 42.741 2.246 0.967 0.619 0.971 0.714 CB 1.505 36 residues pruned to eliminate duplicates Z: 37 43.087 2.209 1.046 0.595 0.944 0.778 CB 1.536 37 residues pruned to eliminate duplicates Z: 38 42.243 2.250 0.939 0.632 0.946 0.730 CB 1.487 38 residues pruned to eliminate duplicates Z: 35 36.404 2.198 0.849 0.620 0.941 0.735 CB 1.457 35 residues pruned to eliminate duplicates Z: 26 40.329 2.265 1.222 0.606 0.960 0.640 CB 1.509 26 residues pruned to eliminate duplicates Z: 35 39.711 2.192 1.006 0.590 0.912 0.706 CB 1.558 35 residues pruned to eliminate duplicates Z: 38 40.152 2.186 1.028 0.578 0.919 0.649 CB 1.503 38 residues pruned to eliminate duplicates Z: 37 41.078 2.191 0.982 0.598 0.972 0.639 CB 1.477 37 residues pruned to eliminate duplicates Z: 96 66.554 2.216 0.912 0.580 0.968 0.695 CB 1.541 54 residues pruned to eliminate duplicates Z: 14 15.667 1.964 0.571 0.682 0.846 0.615 CA 1.408 14 residues pruned to eliminate duplicates Z: 93 64.862 2.234 0.836 0.596 0.967 0.609 CB 1.555 93 residues pruned to eliminate duplicates Z: 42 35.745 2.155 0.767 0.651 0.902 0.707 CB 1.411 42 residues pruned to eliminate duplicates Z: 58 52.443 2.287 0.798 0.589 0.965 0.632 CB 1.607 58 residues pruned to eliminate duplicates Z: 11 18.667 2.233 0.704 0.705 0.900 0.600 CB 1.431 11 residues pruned to eliminate duplicates Z: 12 15.194 2.209 0.574 0.574 0.818 0.636 CB 1.499 12 residues pruned to eliminate duplicates Z: 59 50.686 2.262 0.818 0.602 0.931 0.759 CB 1.577 59 residues pruned to eliminate duplicates Z: 37 37.650 2.183 0.821 0.642 0.861 0.750 CB 1.604 37 residues pruned to eliminate duplicates Z: 38 46.453 2.268 0.795 0.720 0.946 0.784 CB 1.625 38 residues pruned to eliminate duplicates Z: 60 48.142 2.245 0.744 0.589 0.915 0.661 CB 1.606 60 residues pruned to eliminate duplicates Z: 57 42.160 2.139 0.821 0.599 0.911 0.607 CB 1.445 57 residues pruned to eliminate duplicates Z: 59 50.993 2.274 0.800 0.595 0.948 0.621 CB 1.575 59 residues pruned to eliminate duplicates Z: 52 46.890 2.225 0.784 0.578 0.961 0.745 CB 1.597 52 residues pruned to eliminate duplicates Z: 59 53.290 2.273 0.890 0.614 0.931 0.690 CB 1.571 59 residues pruned to eliminate duplicates Z: 59 51.355 2.251 0.842 0.585 0.931 0.690 CB 1.610 59 residues pruned to eliminate duplicates Z: 52 43.854 2.229 0.895 0.558 0.922 0.647 CB 1.492 52 residues pruned to eliminate duplicates Z: 62 42.443 2.175 0.714 0.551 0.934 0.607 CB 1.485 62 residues pruned to eliminate duplicates Z: 51 47.852 2.205 0.913 0.557 0.960 0.560 CB 1.581 51 residues pruned to eliminate duplicates Z: 32 39.034 2.128 0.936 0.638 0.935 0.613 CB 1.598 32 residues pruned to eliminate duplicates Z: 50 49.520 2.252 0.888 0.586 0.959 0.714 CB 1.597 50 residues pruned to eliminate duplicates Z: 38 45.908 2.278 0.894 0.689 0.892 0.649 CB 1.649 38 residues pruned to eliminate duplicates Z: 83 60.989 2.211 0.937 0.543 0.951 0.695 CB 1.584 55 residues pruned to eliminate duplicates Z: 19 54.518 2.222 1.350 0.950 1.000 0.611 CB 1.697 19 residues pruned to eliminate duplicates Z: 50 57.499 2.304 0.993 0.644 0.980 0.633 CB 1.597 50 residues pruned to eliminate duplicates Z: 31 45.059 2.187 1.060 0.667 0.967 0.567 CB 1.619 31 residues pruned to eliminate duplicates Z: 40 44.021 2.214 0.938 0.665 0.897 0.641 CB 1.571 40 residues pruned to eliminate duplicates Z: 58 54.328 2.266 0.893 0.593 0.947 0.649 CB 1.620 58 residues pruned to eliminate duplicates Z: 60 46.635 2.232 0.826 0.582 0.898 0.525 CB 1.533 60 residues pruned to eliminate duplicates Z: 122 71.797 2.266 0.824 0.587 0.934 0.612 CB 1.556 90 residues pruned to eliminate duplicates Z: 23 45.960 2.202 1.237 0.847 0.909 0.727 CB 1.625 23 residues pruned to eliminate duplicates Z: 46 52.114 2.245 0.918 0.677 0.956 0.578 CB 1.605 46 residues pruned to eliminate duplicates Z: 111 70.325 2.302 0.821 0.593 0.918 0.591 CB 1.594 112 residues pruned to eliminate duplicates Z: 6 8.794 1.994 0.623 0.418 1.000 0.800 CA 1.324 6 residues pruned to eliminate duplicates Z: 92 62.657 2.233 0.923 0.605 0.912 0.593 CB 1.517 92 residues pruned to eliminate duplicates Z: 60 48.256 2.244 0.837 0.601 0.915 0.678 CB 1.512 60 residues pruned to eliminate duplicates Z: 30 51.273 2.246 1.214 0.700 0.966 0.690 CB 1.652 30 residues pruned to eliminate duplicates Z: 39 48.377 2.256 0.976 0.673 0.974 0.605 CB 1.542 39 residues pruned to eliminate duplicates Z: 51 47.476 2.245 0.843 0.545 0.960 0.680 CB 1.617 51 residues pruned to eliminate duplicates Z: 52 47.039 2.228 0.926 0.553 0.961 0.627 CB 1.517 52 residues pruned to eliminate duplicates Z: 51 46.031 2.254 0.887 0.565 0.940 0.620 CB 1.529 51 residues pruned to eliminate duplicates Z: 60 54.902 2.237 1.028 0.599 0.949 0.627 CB 1.510 60 residues pruned to eliminate duplicates Z: 58 54.006 2.255 0.888 0.634 0.947 0.684 CB 1.563 58 residues pruned to eliminate duplicates Z: 123 73.861 2.261 0.869 0.592 0.918 0.648 CB 1.579 122 residues pruned to eliminate duplicates Z: 6 3.234 1.562 0.894 0.220 0.800 0.400 CA 0.849 6 residues pruned to eliminate duplicates Z: 59 47.779 2.223 0.927 0.584 0.914 0.569 CB 1.478 59 residues pruned to eliminate duplicates Z: 75 54.784 2.270 0.897 0.581 0.905 0.622 CB 1.510 76 residues pruned to eliminate duplicates Z: 6 5.051 2.102 0.379 0.218 0.800 0.000 CB 1.356 6 residues pruned to eliminate duplicates Z: 81 61.688 2.240 0.922 0.554 0.938 0.700 CB 1.622 81 residues pruned to eliminate duplicates Z: 50 48.614 2.281 0.964 0.570 0.918 0.571 CB 1.577 50 residues pruned to eliminate duplicates Z: 51 49.298 2.257 0.898 0.563 0.960 0.620 CB 1.595 51 residues pruned to eliminate duplicates Z: 121 76.320 2.287 0.912 0.595 0.925 0.667 CB 1.573 121 residues pruned to eliminate duplicates Z: 6 7.713 1.736 0.588 0.616 0.800 0.200 CA 1.401 6 residues pruned to eliminate duplicates Z: 8 12.110 2.189 0.628 0.476 0.857 0.286 CB 1.536 8 residues pruned to eliminate duplicates Z: 118 71.810 2.255 0.878 0.614 0.923 0.650 CB 1.525 118 residues pruned to eliminate duplicates Z: 68 52.403 2.241 0.848 0.600 0.910 0.672 CB 1.543 65 residues pruned to eliminate duplicates 229 residues left after pruning, divided into chains as follows: A: 44 B: 8 C: 177 CC for partial structure against native data = 39.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.434, Connect. = 0.722 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.661, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1439 peaks > 0.5 sigma used to seed fragment search Space for about 333 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 30.508 2.068 0.766 0.842 0.938 0.688 CB 1.660 B: 19 42.598 2.318 1.167 0.836 1.000 0.722 CB 1.496 C: 21 33.618 2.162 0.845 0.815 0.950 0.700 CB 1.507 20 residues pruned to eliminate duplicates D: 19 42.393 2.298 1.099 0.818 0.944 0.778 CB 1.664 E: 10 15.596 2.211 0.316 0.898 1.000 0.889 CB 1.279 F: 19 52.303 2.337 1.255 0.869 1.000 0.722 CB 1.708 19 residues pruned to eliminate duplicates G: 15 34.830 2.202 0.942 0.880 0.929 0.786 CB 1.699 17 residues pruned to eliminate duplicates H: 10 27.455 2.344 0.939 0.793 0.889 0.667 CB 1.752 9 residues pruned to eliminate duplicates I: 8 21.415 2.276 0.729 0.784 0.857 0.857 CB 1.868 8 residues pruned to eliminate duplicates J: 16 31.438 2.271 0.951 0.771 0.933 0.400 CB 1.543 K: 18 51.949 2.212 1.371 0.922 1.000 0.588 CA 1.689 L: 19 53.595 2.322 1.328 0.865 1.000 0.889 CA 1.712 19 residues pruned to eliminate duplicates M: 19 42.096 2.326 0.821 0.883 1.000 0.889 CB 1.694 18 residues pruned to eliminate duplicates N: 18 38.262 2.315 1.060 0.857 1.000 0.706 CB 1.434 18 residues pruned to eliminate duplicates O: 20 46.139 2.277 1.019 0.858 1.000 0.737 CA 1.695 20 residues pruned to eliminate duplicates P: 19 48.784 2.304 1.227 0.840 1.000 0.833 CB 1.672 19 residues pruned to eliminate duplicates Q: 62 56.707 2.213 0.897 0.636 0.918 0.639 CB 1.658 40 residues pruned to eliminate duplicates R: 18 27.066 2.108 0.691 0.806 0.941 0.588 CB 1.499 18 residues pruned to eliminate duplicates S: 20 44.356 2.294 1.084 0.853 1.000 0.632 CA 1.574 20 residues pruned to eliminate duplicates T: 10 5.731 1.428 0.460 0.408 0.889 0.556 CB 1.134 U: 18 47.868 2.365 1.046 0.910 1.000 0.824 CB 1.702 18 residues pruned to eliminate duplicates V: 20 39.605 2.281 0.998 0.809 0.947 0.789 CA 1.607 20 residues pruned to eliminate duplicates W: 17 28.651 2.222 0.590 0.831 1.000 0.875 CB 1.523 17 residues pruned to eliminate duplicates X: 21 36.829 2.131 1.018 0.817 0.950 0.700 CB 1.531 21 residues pruned to eliminate duplicates Y: 17 27.715 2.161 0.500 0.821 1.000 0.688 CB 1.619 17 residues pruned to eliminate duplicates Z: 20 39.186 2.229 0.990 0.843 1.000 0.684 CB 1.509 19 residues pruned to eliminate duplicates Z: 22 42.142 2.204 0.874 0.848 1.000 0.762 CA 1.652 19 residues pruned to eliminate duplicates Z: 16 25.695 2.253 0.563 0.746 0.933 0.667 CB 1.620 16 residues pruned to eliminate duplicates Z: 18 51.009 2.380 1.213 0.893 1.000 0.824 CB 1.686 18 residues pruned to eliminate duplicates Z: 17 29.717 2.174 0.609 0.831 1.000 0.750 CB 1.596 17 residues pruned to eliminate duplicates Z: 19 44.235 2.326 1.090 0.835 0.944 0.722 CB 1.702 19 residues pruned to eliminate duplicates Z: 19 36.679 2.286 0.699 0.829 1.000 0.833 CA 1.674 19 residues pruned to eliminate duplicates Z: 63 58.666 2.195 0.958 0.627 0.952 0.710 CB 1.617 63 residues pruned to eliminate duplicates Z: 8 15.873 2.264 0.237 0.915 1.000 0.857 CB 1.514 8 residues pruned to eliminate duplicates Z: 8 17.270 2.228 0.558 0.876 0.857 0.714 CB 1.594 8 residues pruned to eliminate duplicates Z: 37 42.790 2.211 0.902 0.600 1.000 0.778 CB 1.541 21 residues pruned to eliminate duplicates Z: 18 46.398 2.267 1.108 0.940 1.000 0.882 CB 1.635 18 residues pruned to eliminate duplicates Z: 19 34.519 2.292 0.838 0.837 1.000 0.722 CB 1.445 19 residues pruned to eliminate duplicates Z: 19 45.388 2.187 1.053 0.943 1.000 0.889 CB 1.651 19 residues pruned to eliminate duplicates Z: 17 54.585 2.311 1.352 0.950 1.000 1.000 CA 1.732 17 residues pruned to eliminate duplicates Z: 20 37.554 2.164 0.919 0.933 0.947 0.895 CA 1.528 20 residues pruned to eliminate duplicates Z: 19 42.308 2.282 1.126 0.883 0.944 0.889 CB 1.573 19 residues pruned to eliminate duplicates Z: 18 43.379 2.345 1.089 0.902 0.941 0.706 CA 1.627 18 residues pruned to eliminate duplicates Z: 57 57.773 2.243 0.896 0.702 0.929 0.661 CB 1.626 57 residues pruned to eliminate duplicates Z: 17 33.745 2.079 0.789 0.870 1.000 0.750 CB 1.655 17 residues pruned to eliminate duplicates Z: 83 63.126 2.222 1.008 0.612 0.927 0.671 CB 1.516 49 residues pruned to eliminate duplicates Z: 44 34.146 2.194 0.818 0.497 0.860 0.605 CB 1.522 44 residues pruned to eliminate duplicates Z: 17 35.428 2.004 0.927 0.943 1.000 0.750 CA 1.590 Z: 20 46.869 2.267 1.235 0.841 0.947 0.789 CA 1.670 20 residues pruned to eliminate duplicates Z: 15 28.948 2.306 0.602 0.847 0.929 0.857 CA 1.675 15 residues pruned to eliminate duplicates Z: 113 69.262 2.257 0.938 0.586 0.893 0.670 CB 1.543 113 residues pruned to eliminate duplicates Z: 18 28.559 1.916 0.744 0.950 1.000 0.765 CB 1.430 17 residues pruned to eliminate duplicates Z: 18 45.505 2.349 1.381 0.826 1.000 0.824 CB 1.488 18 residues pruned to eliminate duplicates Z: 17 30.874 2.222 0.615 0.847 1.000 0.938 CB 1.597 17 residues pruned to eliminate duplicates Z: 47 52.596 2.195 1.012 0.658 0.957 0.652 CB 1.585 46 residues pruned to eliminate duplicates Z: 7 14.467 2.053 0.640 0.804 0.833 0.667 CA 1.614 7 residues pruned to eliminate duplicates Z: 116 65.926 2.237 0.818 0.563 0.904 0.661 CB 1.573 116 residues pruned to eliminate duplicates Z: 10 16.020 1.999 0.912 0.635 0.889 0.778 CB 1.384 10 residues pruned to eliminate duplicates Z: 17 31.620 1.998 0.744 0.959 1.000 1.000 CA 1.555 18 residues pruned to eliminate duplicates Z: 11 19.445 1.973 0.794 0.908 1.000 0.600 CB 1.234 10 residues pruned to eliminate duplicates Z: 23 15.970 1.992 0.668 0.291 0.909 0.455 CB 1.425 10 residues pruned to eliminate duplicates Z: 17 54.427 2.324 1.314 0.953 1.000 0.875 CB 1.741 17 residues pruned to eliminate duplicates Z: 62 55.193 2.226 0.921 0.637 0.902 0.705 CB 1.613 62 residues pruned to eliminate duplicates Z: 17 53.025 2.316 1.305 0.959 1.000 0.875 CB 1.702 17 residues pruned to eliminate duplicates Z: 80 48.684 2.188 0.721 0.530 0.873 0.608 CB 1.617 84 residues pruned to eliminate duplicates Z: 15 26.720 2.168 0.618 0.849 0.929 0.786 CA 1.625 15 residues pruned to eliminate duplicates Z: 16 30.228 2.256 0.588 0.799 1.000 0.800 CB 1.676 16 residues pruned to eliminate duplicates Z: 9 6.686 1.870 0.711 0.422 0.750 0.625 CB 1.068 9 residues pruned to eliminate duplicates Z: 20 46.684 2.276 1.271 0.871 0.947 0.737 CA 1.595 20 residues pruned to eliminate duplicates Z: 61 61.367 2.243 0.916 0.651 0.983 0.733 CB 1.628 82 residues pruned to eliminate duplicates Z: 16 29.560 2.156 0.698 0.829 0.933 0.800 CA 1.681 16 residues pruned to eliminate duplicates Z: 9 17.834 2.214 0.664 0.876 0.875 0.750 CB 1.422 9 residues pruned to eliminate duplicates Z: 36 46.016 2.277 0.990 0.582 0.943 0.743 CA 1.682 36 residues pruned to eliminate duplicates Z: 41 38.492 2.204 0.864 0.559 0.925 0.725 CB 1.513 41 residues pruned to eliminate duplicates Z: 79 65.560 2.215 1.041 0.638 0.936 0.654 CB 1.542 108 residues pruned to eliminate duplicates Z: 19 45.152 2.165 1.310 0.885 0.944 0.778 CB 1.627 19 residues pruned to eliminate duplicates Z: 18 25.633 2.099 0.782 0.856 0.882 0.588 CB 1.390 18 residues pruned to eliminate duplicates Z: 18 28.644 1.879 0.760 0.929 1.000 0.706 CA 1.470 18 residues pruned to eliminate duplicates Z: 72 53.223 2.234 0.785 0.621 0.944 0.662 CB 1.497 72 residues pruned to eliminate duplicates Z: 17 30.084 1.983 0.667 0.939 1.000 0.875 CB 1.581 17 residues pruned to eliminate duplicates Z: 19 31.866 2.286 0.598 0.847 1.000 0.833 CB 1.527 Z: 61 53.214 2.203 0.909 0.608 0.900 0.717 CB 1.638 61 residues pruned to eliminate duplicates Z: 16 28.372 2.233 0.658 0.852 1.000 0.733 CB 1.464 16 residues pruned to eliminate duplicates Z: 21 25.473 2.297 0.760 0.551 0.900 0.750 CB 1.489 21 residues pruned to eliminate duplicates Z: 17 40.256 2.260 0.884 0.944 1.000 1.000 CB 1.637 17 residues pruned to eliminate duplicates Z: 37 34.488 2.155 0.770 0.571 0.917 0.722 CA 1.535 37 residues pruned to eliminate duplicates Z: 52 48.313 2.190 0.951 0.552 0.961 0.627 CB 1.566 52 residues pruned to eliminate duplicates Z: 20 43.848 2.279 1.158 0.862 0.947 0.684 CA 1.585 20 residues pruned to eliminate duplicates Z: 42 37.258 2.214 0.878 0.576 0.854 0.683 CB 1.523 61 residues pruned to eliminate duplicates Z: 18 33.613 1.928 0.948 0.959 1.000 0.824 CB 1.488 18 residues pruned to eliminate duplicates Z: 16 29.555 2.148 0.653 0.809 0.933 0.733 CB 1.759 16 residues pruned to eliminate duplicates Z: 19 38.145 2.234 1.103 0.823 1.000 0.667 CB 1.446 Z: 19 34.124 2.296 0.750 0.828 1.000 0.778 CB 1.508 19 residues pruned to eliminate duplicates Z: 73 47.059 2.238 0.695 0.554 0.917 0.681 CB 1.513 73 residues pruned to eliminate duplicates Z: 88 63.215 2.259 0.975 0.612 0.920 0.632 CB 1.485 88 residues pruned to eliminate duplicates Z: 17 28.696 2.084 0.658 0.855 1.000 0.812 CA 1.532 17 residues pruned to eliminate duplicates Z: 16 30.087 1.996 0.755 0.939 1.000 0.533 CA 1.542 16 residues pruned to eliminate duplicates Z: 46 40.626 2.165 0.883 0.527 0.867 0.689 CB 1.668 46 residues pruned to eliminate duplicates Z: 21 39.875 2.106 1.269 0.856 0.900 0.650 CB 1.529 21 residues pruned to eliminate duplicates Z: 17 22.322 1.910 0.837 0.754 0.750 0.562 CA 1.691 17 residues pruned to eliminate duplicates Z: 23 37.637 2.002 1.278 0.821 0.909 0.818 CA 1.466 23 residues pruned to eliminate duplicates Z: 9 5.443 1.615 0.605 0.327 0.750 0.750 CB 1.198 Z: 46 35.488 2.054 0.796 0.529 0.911 0.667 CB 1.530 41 residues pruned to eliminate duplicates Z: 42 30.492 2.067 0.699 0.503 0.927 0.561 CB 1.459 42 residues pruned to eliminate duplicates Z: 15 13.295 1.908 0.806 0.486 0.857 0.357 CB 1.220 15 residues pruned to eliminate duplicates Z: 19 35.277 2.200 0.833 0.836 1.000 0.611 CB 1.543 19 residues pruned to eliminate duplicates Z: 51 50.486 2.216 0.977 0.552 0.980 0.660 CB 1.581 51 residues pruned to eliminate duplicates Z: 50 53.443 2.261 0.955 0.639 0.939 0.714 CB 1.615 50 residues pruned to eliminate duplicates Z: 63 53.834 2.256 0.911 0.623 0.903 0.758 CB 1.564 63 residues pruned to eliminate duplicates Z: 19 44.083 2.315 1.158 0.872 1.000 0.667 CB 1.516 19 residues pruned to eliminate duplicates Z: 17 30.940 2.183 0.667 0.801 1.000 0.750 CA 1.634 17 residues pruned to eliminate duplicates Z: 19 41.016 2.261 1.176 0.864 1.000 0.722 CB 1.441 19 residues pruned to eliminate duplicates Z: 49 43.236 2.116 0.997 0.604 0.938 0.583 CB 1.426 49 residues pruned to eliminate duplicates Z: 44 29.770 2.090 0.776 0.526 0.907 0.605 CB 1.315 44 residues pruned to eliminate duplicates Z: 20 34.933 2.226 0.917 0.819 0.947 0.579 CB 1.503 19 residues pruned to eliminate duplicates Z: 87 63.549 2.275 0.841 0.601 0.953 0.605 CB 1.560 87 residues pruned to eliminate duplicates Z: 80 58.180 2.211 0.923 0.550 0.911 0.684 CB 1.609 80 residues pruned to eliminate duplicates Z: 6 3.932 1.595 0.713 0.716 0.800 0.800 CA 0.662 6 residues pruned to eliminate duplicates Z: 19 23.413 1.857 0.511 0.923 0.944 0.667 CB 1.464 19 residues pruned to eliminate duplicates Z: 9 12.844 2.053 0.672 0.835 0.750 0.750 CB 1.321 9 residues pruned to eliminate duplicates Z: 20 43.967 2.176 1.182 0.901 0.895 0.737 CA 1.694 25 residues pruned to eliminate duplicates Z: 17 57.403 2.326 1.443 0.959 1.000 0.688 CB 1.731 17 residues pruned to eliminate duplicates Z: 63 57.646 2.234 0.923 0.653 0.903 0.710 CB 1.637 63 residues pruned to eliminate duplicates Z: 20 27.866 2.176 0.671 0.818 0.895 0.789 CB 1.491 20 residues pruned to eliminate duplicates Z: 48 40.353 2.104 0.782 0.574 0.979 0.596 CB 1.494 68 residues pruned to eliminate duplicates Z: 9 15.727 2.235 0.511 0.881 0.875 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 23.022 2.261 0.677 0.894 1.000 0.750 CB 1.540 10 residues pruned to eliminate duplicates Z: 18 29.063 2.031 0.749 0.815 0.941 0.824 CA 1.603 18 residues pruned to eliminate duplicates Z: 11 17.533 1.997 0.634 0.764 1.000 0.800 CB 1.345 10 residues pruned to eliminate duplicates Z: 16 23.991 2.222 0.910 0.654 0.867 0.667 CB 1.459 16 residues pruned to eliminate duplicates Z: 37 43.093 2.210 0.887 0.587 0.944 0.778 CA 1.678 37 residues pruned to eliminate duplicates Z: 18 43.076 2.243 1.179 0.937 0.941 0.941 CA 1.580 18 residues pruned to eliminate duplicates Z: 16 25.029 2.175 0.614 0.823 0.933 0.733 CB 1.491 16 residues pruned to eliminate duplicates Z: 68 44.286 2.167 0.758 0.582 0.910 0.627 CB 1.443 68 residues pruned to eliminate duplicates Z: 22 39.077 2.243 0.905 0.847 0.952 0.810 CB 1.556 22 residues pruned to eliminate duplicates Z: 10 16.344 1.976 0.555 0.909 0.889 0.889 CA 1.416 Z: 38 38.734 2.157 0.762 0.600 0.946 0.730 CA 1.610 38 residues pruned to eliminate duplicates Z: 17 24.165 1.940 0.441 0.956 1.000 1.000 CA 1.485 17 residues pruned to eliminate duplicates Z: 16 25.232 2.016 0.721 0.835 0.933 0.600 CB 1.507 16 residues pruned to eliminate duplicates Z: 43 49.121 2.211 0.893 0.685 0.952 0.690 CB 1.604 43 residues pruned to eliminate duplicates Z: 72 47.646 2.234 0.811 0.570 0.873 0.620 CB 1.495 72 residues pruned to eliminate duplicates Z: 31 37.714 2.086 0.946 0.687 0.900 0.667 CB 1.588 31 residues pruned to eliminate duplicates 6 1.566 1.550 -0.145 0.636 0.600 0.600 CB 0.775 ? Z: 44 38.617 2.044 0.903 0.639 0.977 0.721 CB 1.362 18 residues pruned to eliminate duplicates Z: 16 30.643 2.212 0.735 0.836 0.933 0.867 CA 1.654 16 residues pruned to eliminate duplicates Z: 17 21.854 2.200 1.033 0.416 0.875 0.688 CB 1.523 17 residues pruned to eliminate duplicates Z: 21 27.673 1.959 0.651 0.859 1.000 0.950 CB 1.407 21 residues pruned to eliminate duplicates Z: 16 30.852 2.309 0.710 0.825 0.933 0.800 CB 1.631 16 residues pruned to eliminate duplicates Z: 16 32.206 2.154 0.748 0.845 1.000 0.600 CA 1.641 16 residues pruned to eliminate duplicates Z: 35 37.628 2.196 0.949 0.568 0.882 0.676 CB 1.599 35 residues pruned to eliminate duplicates Z: 119 71.167 2.254 0.866 0.585 0.924 0.602 CB 1.554 119 residues pruned to eliminate duplicates Z: 41 36.231 2.071 0.858 0.540 0.975 0.625 CB 1.468 51 residues pruned to eliminate duplicates Z: 17 29.798 2.159 0.637 0.828 0.938 0.750 CB 1.693 17 residues pruned to eliminate duplicates Z: 41 30.120 1.921 0.870 0.605 0.950 0.550 CB 1.263 41 residues pruned to eliminate duplicates Z: 15 18.552 1.859 0.707 0.673 0.929 0.786 CB 1.434 15 residues pruned to eliminate duplicates Z: 52 42.723 2.188 0.870 0.519 0.922 0.647 CB 1.556 52 residues pruned to eliminate duplicates Z: 18 29.545 1.881 0.801 0.948 1.000 0.941 CB 1.461 18 residues pruned to eliminate duplicates Z: 6 2.598 1.608 0.233 0.280 0.800 0.600 CA 0.939 6 1.907 1.722 0.320 0.355 0.600 0.200 CB 0.731 ? Z: 40 50.819 2.255 0.911 0.690 0.974 0.615 CB 1.628 40 residues pruned to eliminate duplicates Z: 18 42.364 2.339 1.038 0.885 1.000 0.941 CB 1.557 Z: 7 16.966 1.931 0.637 0.835 1.000 0.667 CA 1.641 7 residues pruned to eliminate duplicates Z: 18 28.612 1.942 0.800 0.901 1.000 0.941 CA 1.417 18 residues pruned to eliminate duplicates Z: 62 56.914 2.238 0.875 0.635 0.934 0.738 CB 1.638 62 residues pruned to eliminate duplicates Z: 16 23.986 1.975 0.432 0.944 1.000 0.933 CA 1.517 16 residues pruned to eliminate duplicates Z: 19 40.423 2.262 1.049 0.790 1.000 0.500 CB 1.594 19 residues pruned to eliminate duplicates Z: 8 10.933 2.301 0.164 0.483 1.000 0.571 CB 1.569 8 residues pruned to eliminate duplicates Z: 14 5.643 1.714 0.115 0.382 0.769 0.538 CB 1.207 14 residues pruned to eliminate duplicates Z: 18 40.955 2.290 1.342 0.881 0.882 0.412 CB 1.520 17 residues pruned to eliminate duplicates Z: 17 25.871 1.967 0.493 0.934 1.000 0.938 CA 1.536 17 residues pruned to eliminate duplicates Z: 17 27.342 1.965 0.634 0.909 1.000 0.750 CA 1.511 17 residues pruned to eliminate duplicates Z: 20 38.527 2.198 0.941 0.869 1.000 0.895 CB 1.513 20 residues pruned to eliminate duplicates Z: 8 4.066 1.615 -0.161 0.583 0.857 0.714 N 1.221 Z: 10 2.890 1.427 0.636 0.264 0.778 0.444 CB 0.695 Z: 17 29.579 2.121 0.719 0.808 0.938 0.688 CA 1.654 17 residues pruned to eliminate duplicates Z: 22 26.336 1.888 0.659 0.858 1.000 0.762 CA 1.352 22 residues pruned to eliminate duplicates Z: 39 42.723 2.143 0.989 0.652 0.974 0.605 CB 1.449 39 residues pruned to eliminate duplicates Z: 40 31.073 2.093 0.702 0.547 0.923 0.641 CB 1.445 40 residues pruned to eliminate duplicates Z: 9 14.535 1.996 0.436 0.851 1.000 0.750 CA 1.326 9 residues pruned to eliminate duplicates Z: 17 25.627 1.927 0.533 0.918 1.000 0.875 CA 1.529 17 residues pruned to eliminate duplicates Z: 44 43.630 2.190 0.996 0.654 0.907 0.698 CB 1.455 72 residues pruned to eliminate duplicates Z: 28 30.112 2.136 0.905 0.647 0.926 0.556 CB 1.341 Z: 52 47.052 2.187 0.947 0.630 0.902 0.627 CB 1.518 52 residues pruned to eliminate duplicates Z: 58 49.033 2.241 0.802 0.589 0.947 0.561 CB 1.558 58 residues pruned to eliminate duplicates Z: 69 51.805 2.241 0.764 0.567 0.926 0.647 CB 1.607 69 residues pruned to eliminate duplicates Z: 7 7.521 1.544 0.347 0.873 1.000 0.667 CB 1.075 Z: 8 8.735 1.812 0.213 0.834 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 2.918 1.271 0.144 0.591 1.000 0.400 O 0.822 Z: 6 2.756 1.348 0.470 0.455 1.000 0.600 CB 0.651 Z: 28 26.027 1.783 0.888 0.745 0.963 0.593 CB 1.242 28 residues pruned to eliminate duplicates Z: 59 56.626 2.217 0.967 0.612 0.931 0.707 CB 1.648 69 residues pruned to eliminate duplicates Z: 18 44.690 2.346 1.256 0.808 1.000 0.647 CB 1.565 18 residues pruned to eliminate duplicates Z: 6 2.357 1.558 -0.183 0.445 0.800 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 90 61.172 2.224 0.867 0.625 0.910 0.652 CB 1.525 93 residues pruned to eliminate duplicates Z: 10 4.475 1.519 0.249 0.402 0.778 0.556 CB 1.121 18 residues pruned to eliminate duplicates Z: 6 14.314 1.911 0.566 0.880 1.000 1.000 CA 1.551 6 residues pruned to eliminate duplicates Z: 10 18.715 2.115 0.458 0.879 1.000 0.889 CB 1.467 10 residues pruned to eliminate duplicates Z: 17 26.440 1.938 0.749 0.930 1.000 0.375 CB 1.364 17 residues pruned to eliminate duplicates Z: 39 27.302 2.009 0.664 0.494 0.947 0.684 CB 1.407 39 residues pruned to eliminate duplicates Z: 19 36.863 2.275 0.859 0.849 1.000 0.889 CB 1.523 19 residues pruned to eliminate duplicates Z: 7 3.199 1.542 0.070 0.805 1.000 0.500 CB 0.607 Z: 6 3.770 1.646 0.539 0.295 1.000 0.800 N 0.837 Z: 11 17.295 2.128 0.559 0.724 0.900 0.800 CB 1.497 11 residues pruned to eliminate duplicates Z: 10 3.241 1.443 0.216 0.347 0.778 0.667 CB 0.934 8 residues pruned to eliminate duplicates Z: 74 58.382 2.181 0.937 0.569 0.959 0.630 CB 1.577 112 residues pruned to eliminate duplicates Z: 66 53.627 2.248 0.912 0.606 0.923 0.600 CB 1.515 66 residues pruned to eliminate duplicates Z: 19 11.107 1.813 0.268 0.449 0.944 0.611 CB 1.271 19 residues pruned to eliminate duplicates Z: 37 39.413 2.135 0.928 0.604 0.917 0.750 CB 1.577 37 residues pruned to eliminate duplicates Z: 15 12.957 2.101 0.445 0.323 0.929 0.500 CA 1.492 15 residues pruned to eliminate duplicates Z: 7 5.075 1.435 0.172 0.859 1.000 0.667 CB 0.906 7 residues pruned to eliminate duplicates Z: 30 21.420 2.166 0.639 0.429 0.862 0.414 CB 1.400 30 residues pruned to eliminate duplicates Z: 9 6.527 1.861 0.180 0.585 0.875 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 30 32.250 2.123 1.008 0.615 0.897 0.690 CB 1.405 30 residues pruned to eliminate duplicates Z: 15 22.753 2.039 0.898 0.580 0.929 0.786 CA 1.567 15 residues pruned to eliminate duplicates Z: 25 20.376 2.160 0.604 0.367 0.875 0.583 CB 1.582 25 residues pruned to eliminate duplicates Z: 47 34.358 2.022 0.763 0.586 0.957 0.565 CB 1.368 Z: 45 51.162 2.272 1.068 0.630 0.977 0.750 CB 1.487 34 residues pruned to eliminate duplicates Z: 6 2.074 1.483 0.272 0.294 0.600 0.400 N 1.032 Z: 112 68.942 2.223 0.875 0.611 0.937 0.577 CB 1.507 55 residues pruned to eliminate duplicates Z: 19 39.168 2.235 1.039 0.848 0.944 0.722 CB 1.591 19 residues pruned to eliminate duplicates Z: 19 40.597 2.299 1.121 0.807 1.000 0.722 CB 1.501 19 residues pruned to eliminate duplicates Z: 20 18.941 2.051 0.863 0.425 0.842 0.579 CB 1.460 21 residues pruned to eliminate duplicates Z: 51 52.796 2.222 0.995 0.632 0.960 0.640 CB 1.551 51 residues pruned to eliminate duplicates Z: 7 8.704 1.526 0.608 0.840 1.000 0.333 CB 1.080 7 residues pruned to eliminate duplicates Z: 7 11.730 1.934 0.799 0.701 0.833 0.833 CB 1.375 7 residues pruned to eliminate duplicates Z: 46 52.660 2.221 0.954 0.633 0.956 0.800 CB 1.672 46 residues pruned to eliminate duplicates Z: 18 51.253 2.380 1.087 0.930 1.000 1.000 CB 1.751 18 residues pruned to eliminate duplicates Z: 35 28.118 2.146 0.665 0.578 0.882 0.618 CB 1.419 35 residues pruned to eliminate duplicates Z: 39 44.663 2.135 1.102 0.710 0.921 0.763 CB 1.449 39 residues pruned to eliminate duplicates Z: 19 26.250 1.942 0.805 0.819 1.000 0.667 CB 1.338 19 residues pruned to eliminate duplicates Z: 18 54.707 2.350 1.446 0.930 0.941 0.765 CB 1.715 25 residues pruned to eliminate duplicates Z: 7 4.592 1.425 0.328 0.874 1.000 0.500 CB 0.721 7 residues pruned to eliminate duplicates Z: 46 47.400 2.211 0.880 0.635 0.956 0.733 CB 1.568 46 residues pruned to eliminate duplicates Z: 59 49.765 2.203 0.890 0.582 0.931 0.638 CB 1.558 59 residues pruned to eliminate duplicates Z: 6 9.839 1.647 0.512 0.859 1.000 0.800 CA 1.301 6 residues pruned to eliminate duplicates Z: 11 16.631 1.896 0.971 0.806 0.800 0.600 CB 1.347 11 residues pruned to eliminate duplicates Z: 36 39.868 2.236 0.863 0.597 1.000 0.657 CB 1.475 36 residues pruned to eliminate duplicates Z: 22 18.693 2.114 0.603 0.394 0.905 0.619 CB 1.488 22 residues pruned to eliminate duplicates Z: 62 57.119 2.184 0.832 0.655 0.951 0.754 CB 1.665 62 residues pruned to eliminate duplicates Z: 86 64.662 2.192 0.996 0.554 0.941 0.659 CB 1.616 86 residues pruned to eliminate duplicates Z: 22 22.533 2.146 0.916 0.527 0.762 0.524 CB 1.529 22 residues pruned to eliminate duplicates Z: 20 32.487 2.152 1.014 0.807 0.947 0.789 CB 1.388 20 residues pruned to eliminate duplicates Z: 6 5.958 1.954 0.394 0.562 0.800 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 10 17.715 2.086 0.344 0.841 1.000 0.778 CA 1.571 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 50 31.926 1.962 0.678 0.535 0.959 0.592 CB 1.395 49 residues pruned to eliminate duplicates Z: 18 30.728 1.938 0.774 0.908 1.000 0.765 CA 1.540 19 residues pruned to eliminate duplicates Z: 18 30.471 1.930 0.959 0.932 0.941 0.882 CB 1.450 18 residues pruned to eliminate duplicates Z: 17 31.457 1.998 0.767 0.944 1.000 0.875 CB 1.542 17 residues pruned to eliminate duplicates Z: 37 27.319 1.944 0.659 0.637 0.944 0.583 CB 1.315 37 residues pruned to eliminate duplicates Z: 28 25.065 1.917 0.731 0.713 0.889 0.519 CB 1.348 28 residues pruned to eliminate duplicates Z: 30 23.207 1.872 0.665 0.679 0.931 0.483 CB 1.259 30 residues pruned to eliminate duplicates Z: 109 58.654 2.130 0.760 0.561 0.926 0.593 CB 1.533 155 residues pruned to eliminate duplicates Z: 110 59.716 2.106 0.833 0.582 0.927 0.606 CB 1.478 110 residues pruned to eliminate duplicates Z: 36 27.519 1.954 0.625 0.670 0.943 0.657 CB 1.327 Z: 21 27.231 1.939 0.673 0.854 1.000 0.450 CB 1.387 22 residues pruned to eliminate duplicates Z: 19 31.921 1.981 0.941 0.845 1.000 0.278 CB 1.455 19 residues pruned to eliminate duplicates Z: 9 16.872 2.039 0.742 0.760 0.875 0.500 CB 1.524 9 residues pruned to eliminate duplicates Z: 28 26.087 1.912 0.751 0.719 0.926 0.370 CB 1.329 28 residues pruned to eliminate duplicates Z: 108 61.911 2.133 0.813 0.571 0.953 0.561 CB 1.516 143 residues pruned to eliminate duplicates Z: 48 32.834 1.992 0.700 0.599 0.936 0.596 CB 1.375 Z: 21 27.350 1.946 0.803 0.835 0.950 0.650 CB 1.374 21 residues pruned to eliminate duplicates Z: 27 30.115 1.894 0.827 0.792 1.000 0.577 CB 1.321 27 residues pruned to eliminate duplicates Z: 37 31.191 1.979 0.823 0.665 0.972 0.583 CB 1.273 37 residues pruned to eliminate duplicates Z: 12 7.037 1.769 0.740 0.417 0.909 0.818 CB 0.827 12 residues pruned to eliminate duplicates Z: 110 63.782 2.109 0.810 0.600 0.972 0.532 CB 1.495 158 residues pruned to eliminate duplicates Z: 105 60.671 2.154 0.804 0.563 0.933 0.596 CB 1.543 105 residues pruned to eliminate duplicates Z: 50 35.393 1.965 0.775 0.592 0.980 0.510 CB 1.355 Z: 6 2.978 1.748 0.381 0.257 0.800 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 9 9.841 2.063 0.811 0.348 0.750 0.375 CB 1.466 9 residues pruned to eliminate duplicates Z: 19 9.488 1.795 0.534 0.364 0.889 0.667 CB 1.057 19 residues pruned to eliminate duplicates Z: 14 13.179 2.138 0.842 0.304 0.769 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 82 53.442 2.201 0.804 0.524 0.914 0.642 CB 1.598 132 residues pruned to eliminate duplicates Z: 109 63.424 2.139 0.848 0.583 0.944 0.676 CB 1.510 109 residues pruned to eliminate duplicates Z: 23 14.910 2.035 0.578 0.263 0.909 0.591 CB 1.427 Z: 6 3.456 1.408 0.985 0.212 0.800 0.600 N 0.972 6 residues pruned to eliminate duplicates Z: 20 17.940 2.096 0.619 0.340 1.000 0.579 CB 1.444 22 residues pruned to eliminate duplicates Z: 7 7.892 1.707 0.692 0.457 1.000 0.667 CA 1.166 7 residues pruned to eliminate duplicates Z: 81 53.935 2.205 0.836 0.524 0.925 0.650 CB 1.572 102 residues pruned to eliminate duplicates Z: 74 52.719 2.182 0.791 0.559 0.945 0.644 CB 1.578 74 residues pruned to eliminate duplicates Z: 46 34.025 1.980 0.850 0.593 0.978 0.578 CB 1.296 Z: 7 5.642 1.459 0.284 0.834 1.000 0.500 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 6.462 1.463 0.539 0.845 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 10 5.286 1.387 0.285 0.574 1.000 0.556 CB 0.920 10 residues pruned to eliminate duplicates Z: 9 5.491 1.385 0.184 0.657 1.000 0.625 CB 1.023 9 residues pruned to eliminate duplicates Z: 6 6.076 1.575 0.625 0.837 0.800 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 8 6.350 1.463 0.380 0.740 1.000 0.286 CB 0.959 8 residues pruned to eliminate duplicates Z: 11 17.206 1.981 1.215 0.535 0.900 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 62 57.030 2.236 0.951 0.623 0.918 0.639 CB 1.623 55 residues pruned to eliminate duplicates Z: 6 4.397 1.431 0.324 0.443 1.000 1.000 CA 1.100 Z: 18 27.367 2.125 0.603 0.763 0.882 0.471 CB 1.748 18 residues pruned to eliminate duplicates Z: 63 61.824 2.235 0.991 0.642 0.952 0.661 CB 1.623 69 residues pruned to eliminate duplicates Z: 62 54.342 2.223 0.885 0.615 0.918 0.656 CB 1.622 62 residues pruned to eliminate duplicates Z: 61 61.673 2.266 1.062 0.654 0.900 0.633 CB 1.642 62 residues pruned to eliminate duplicates Z: 11 25.279 2.195 0.930 0.764 0.900 0.500 CA 1.659 11 residues pruned to eliminate duplicates Z: 17 30.333 2.236 1.074 0.725 0.938 0.938 CB 1.424 17 residues pruned to eliminate duplicates Z: 62 58.967 2.255 0.998 0.625 0.902 0.721 CB 1.652 62 residues pruned to eliminate duplicates Z: 66 58.332 2.192 0.974 0.620 0.923 0.708 CB 1.617 66 residues pruned to eliminate duplicates Z: 62 53.736 2.241 0.888 0.631 0.902 0.623 CB 1.595 62 residues pruned to eliminate duplicates Z: 62 56.745 2.244 0.911 0.629 0.934 0.705 CB 1.606 62 residues pruned to eliminate duplicates Z: 62 60.725 2.243 0.933 0.638 0.967 0.656 CB 1.629 62 residues pruned to eliminate duplicates Z: 61 62.827 2.270 0.987 0.639 0.950 0.717 CB 1.661 61 residues pruned to eliminate duplicates Z: 63 61.955 2.235 0.970 0.645 0.935 0.710 CB 1.668 63 residues pruned to eliminate duplicates Z: 62 58.220 2.258 0.866 0.627 0.951 0.689 CB 1.651 62 residues pruned to eliminate duplicates Z: 62 61.088 2.238 1.003 0.640 0.934 0.770 CB 1.637 62 residues pruned to eliminate duplicates Z: 34 36.371 2.175 0.804 0.661 0.909 0.667 CB 1.529 34 residues pruned to eliminate duplicates Z: 62 56.858 2.233 0.863 0.625 0.934 0.705 CB 1.665 62 residues pruned to eliminate duplicates Z: 43 37.714 2.190 0.787 0.556 0.881 0.714 CB 1.598 43 residues pruned to eliminate duplicates Z: 42 42.070 2.202 0.977 0.574 0.878 0.683 CB 1.600 42 residues pruned to eliminate duplicates Z: 62 51.344 2.210 0.815 0.637 0.902 0.689 CB 1.599 62 residues pruned to eliminate duplicates Z: 42 42.012 2.195 0.830 0.565 0.951 0.683 CB 1.613 42 residues pruned to eliminate duplicates Z: 46 48.996 2.220 0.817 0.624 0.956 0.778 CA 1.687 46 residues pruned to eliminate duplicates Z: 62 60.494 2.240 0.930 0.649 0.934 0.656 CB 1.669 62 residues pruned to eliminate duplicates Z: 37 38.373 2.224 0.800 0.555 0.917 0.694 CA 1.652 37 residues pruned to eliminate duplicates Z: 42 40.137 2.194 0.918 0.569 0.902 0.732 CB 1.544 42 residues pruned to eliminate duplicates Z: 37 48.003 2.259 0.977 0.595 0.972 0.750 CA 1.683 37 residues pruned to eliminate duplicates Z: 36 45.159 2.242 1.082 0.575 0.943 0.686 CA 1.612 36 residues pruned to eliminate duplicates Z: 8 5.066 1.664 0.750 0.428 1.000 0.571 CA 0.709 8 residues pruned to eliminate duplicates Z: 30 51.345 2.321 1.096 0.690 0.931 0.793 CA 1.768 30 residues pruned to eliminate duplicates Z: 41 44.953 2.223 0.923 0.608 0.925 0.775 CB 1.622 41 residues pruned to eliminate duplicates Z: 41 43.486 2.216 0.906 0.593 0.925 0.750 CA 1.610 41 residues pruned to eliminate duplicates Z: 62 56.655 2.228 0.943 0.622 0.918 0.672 CB 1.627 62 residues pruned to eliminate duplicates Z: 41 45.491 2.210 0.899 0.592 0.975 0.700 CB 1.610 41 residues pruned to eliminate duplicates Z: 36 42.924 2.248 0.918 0.584 0.914 0.771 CA 1.697 36 residues pruned to eliminate duplicates Z: 36 47.085 2.275 0.932 0.611 0.971 0.743 CA 1.678 36 residues pruned to eliminate duplicates Z: 35 51.164 2.278 1.080 0.612 0.971 0.735 CB 1.715 35 residues pruned to eliminate duplicates Z: 31 31.617 2.183 0.745 0.562 0.900 0.700 CA 1.585 30 residues pruned to eliminate duplicates Z: 18 46.357 2.390 1.001 0.891 1.000 0.824 CB 1.690 18 residues pruned to eliminate duplicates Z: 62 61.345 2.227 1.010 0.647 0.951 0.787 CB 1.609 62 residues pruned to eliminate duplicates Z: 36 44.513 2.236 0.989 0.595 0.943 0.686 CA 1.639 36 residues pruned to eliminate duplicates Z: 42 40.259 2.153 0.995 0.528 0.927 0.634 CB 1.536 42 residues pruned to eliminate duplicates Z: 63 59.417 2.223 0.943 0.639 0.952 0.742 CB 1.613 63 residues pruned to eliminate duplicates Z: 36 49.544 2.270 1.099 0.599 0.943 0.686 CA 1.696 36 residues pruned to eliminate duplicates Z: 38 45.192 2.217 1.025 0.557 0.919 0.730 CA 1.704 38 residues pruned to eliminate duplicates Z: 43 42.536 2.188 0.943 0.536 0.905 0.738 CB 1.647 43 residues pruned to eliminate duplicates Z: 36 47.227 2.242 1.046 0.591 0.943 0.800 CB 1.692 36 residues pruned to eliminate duplicates Z: 128 77.279 2.219 0.979 0.596 0.929 0.630 CB 1.533 78 residues pruned to eliminate duplicates Z: 19 46.748 2.364 1.151 0.840 0.944 0.722 CA 1.712 19 residues pruned to eliminate duplicates Z: 44 47.141 2.140 0.997 0.555 0.953 0.674 CB 1.672 44 residues pruned to eliminate duplicates Z: 35 51.297 2.289 1.041 0.613 1.000 0.794 CA 1.692 35 residues pruned to eliminate duplicates Z: 92 67.973 2.260 0.885 0.597 0.945 0.670 CB 1.614 92 residues pruned to eliminate duplicates Z: 36 46.447 2.271 0.871 0.626 1.000 0.829 CA 1.641 36 residues pruned to eliminate duplicates Z: 36 43.327 2.276 0.883 0.604 0.914 0.714 CA 1.694 36 residues pruned to eliminate duplicates Z: 8 5.703 1.873 0.635 0.146 1.000 0.286 CA 1.090 8 residues pruned to eliminate duplicates Z: 36 48.715 2.266 0.995 0.587 1.000 0.657 CA 1.676 36 residues pruned to eliminate duplicates Z: 17 14.934 1.953 0.353 0.524 0.938 0.562 CB 1.471 17 residues pruned to eliminate duplicates Z: 93 64.188 2.241 0.808 0.627 0.902 0.707 CB 1.623 93 residues pruned to eliminate duplicates Z: 55 42.846 2.273 0.672 0.566 0.907 0.667 CB 1.585 55 residues pruned to eliminate duplicates Z: 82 58.334 2.288 0.848 0.573 0.926 0.667 CB 1.543 82 residues pruned to eliminate duplicates Z: 32 42.460 2.314 0.989 0.647 0.935 0.645 CB 1.545 32 residues pruned to eliminate duplicates Z: 28 35.817 2.245 0.828 0.711 0.926 0.556 CB 1.498 28 residues pruned to eliminate duplicates Z: 120 77.674 2.240 0.976 0.610 0.941 0.664 CB 1.539 120 residues pruned to eliminate duplicates Z: 75 55.513 2.277 0.767 0.596 0.946 0.703 CB 1.547 75 residues pruned to eliminate duplicates Z: 115 68.843 2.254 0.884 0.569 0.912 0.693 CB 1.557 115 residues pruned to eliminate duplicates Z: 72 53.706 2.271 0.826 0.585 0.944 0.662 CB 1.501 72 residues pruned to eliminate duplicates Z: 114 71.947 2.257 0.936 0.590 0.938 0.619 CB 1.514 114 residues pruned to eliminate duplicates Z: 70 53.430 2.271 0.835 0.581 0.942 0.681 CB 1.516 70 residues pruned to eliminate duplicates Z: 76 50.527 2.265 0.818 0.559 0.867 0.613 CB 1.544 76 residues pruned to eliminate duplicates Z: 121 77.356 2.269 0.895 0.614 0.950 0.633 CB 1.552 121 residues pruned to eliminate duplicates Z: 120 76.659 2.273 0.902 0.618 0.950 0.655 CB 1.531 120 residues pruned to eliminate duplicates Z: 14 24.651 2.295 1.298 0.667 0.923 0.769 CB 1.203 14 residues pruned to eliminate duplicates Z: 109 72.745 2.267 0.855 0.626 0.935 0.731 CB 1.581 109 residues pruned to eliminate duplicates Z: 49 44.612 2.265 0.917 0.583 0.896 0.667 CB 1.529 49 residues pruned to eliminate duplicates Z: 122 73.232 2.255 0.795 0.602 0.967 0.669 CB 1.544 122 residues pruned to eliminate duplicates Z: 103 70.456 2.244 0.854 0.623 0.961 0.627 CB 1.554 103 residues pruned to eliminate duplicates Z: 43 40.275 2.181 0.922 0.549 0.929 0.667 CB 1.522 43 residues pruned to eliminate duplicates Z: 41 41.219 2.253 0.864 0.570 0.950 0.675 CB 1.527 41 residues pruned to eliminate duplicates Z: 42 39.985 2.206 0.890 0.585 0.951 0.659 CB 1.451 42 residues pruned to eliminate duplicates Z: 46 35.271 2.128 0.783 0.484 0.956 0.667 CB 1.473 46 residues pruned to eliminate duplicates Z: 67 49.301 2.218 0.855 0.585 0.894 0.576 CB 1.520 67 residues pruned to eliminate duplicates Z: 40 32.831 2.177 0.782 0.502 0.897 0.615 CB 1.507 40 residues pruned to eliminate duplicates Z: 37 32.642 2.182 0.855 0.530 0.833 0.667 CB 1.566 37 residues pruned to eliminate duplicates Z: 37 38.524 2.218 0.884 0.567 0.917 0.694 CB 1.571 37 residues pruned to eliminate duplicates Z: 112 68.504 2.261 0.819 0.573 0.946 0.604 CB 1.558 112 residues pruned to eliminate duplicates Z: 38 36.425 2.205 0.846 0.508 0.919 0.703 CB 1.589 38 residues pruned to eliminate duplicates Z: 39 32.862 2.102 0.798 0.539 0.895 0.658 CB 1.517 39 residues pruned to eliminate duplicates Z: 118 72.083 2.254 0.872 0.586 0.957 0.709 CB 1.519 118 residues pruned to eliminate duplicates Z: 37 39.313 2.189 0.935 0.566 0.972 0.694 CB 1.493 37 residues pruned to eliminate duplicates Z: 44 36.016 2.217 0.784 0.492 0.953 0.605 CB 1.467 44 residues pruned to eliminate duplicates Z: 42 37.187 2.162 0.982 0.561 0.902 0.634 CB 1.415 42 residues pruned to eliminate duplicates Z: 47 34.499 2.140 0.852 0.474 0.913 0.652 CB 1.444 47 residues pruned to eliminate duplicates Z: 43 33.040 2.141 0.747 0.551 0.929 0.643 CB 1.397 43 residues pruned to eliminate duplicates Z: 60 44.032 2.144 0.927 0.528 0.915 0.661 CB 1.474 60 residues pruned to eliminate duplicates Z: 40 45.359 2.127 0.995 0.632 1.000 0.615 CB 1.512 40 residues pruned to eliminate duplicates Z: 36 44.518 2.222 1.022 0.602 0.971 0.657 CB 1.564 36 residues pruned to eliminate duplicates Z: 38 38.728 2.165 0.891 0.583 0.973 0.676 CB 1.476 38 residues pruned to eliminate duplicates Z: 30 35.479 2.197 0.788 0.683 0.966 0.690 CB 1.468 30 residues pruned to eliminate duplicates Z: 37 41.861 2.197 0.978 0.613 0.944 0.694 CB 1.527 37 residues pruned to eliminate duplicates Z: 42 40.004 2.122 0.937 0.547 1.000 0.659 CB 1.452 42 residues pruned to eliminate duplicates Z: 36 40.987 2.211 0.950 0.591 0.971 0.686 CB 1.517 36 residues pruned to eliminate duplicates Z: 37 41.749 2.207 0.963 0.600 0.944 0.694 CB 1.547 37 residues pruned to eliminate duplicates Z: 39 38.808 2.139 0.947 0.589 0.947 0.684 CB 1.466 39 residues pruned to eliminate duplicates Z: 43 41.203 2.162 1.103 0.588 0.952 0.714 CB 1.350 43 residues pruned to eliminate duplicates Z: 113 80.000 2.252 1.025 0.621 0.964 0.714 CB 1.534 113 residues pruned to eliminate duplicates Z: 35 40.121 2.213 0.975 0.585 0.971 0.706 CB 1.495 35 residues pruned to eliminate duplicates Z: 39 41.137 2.121 1.087 0.576 0.921 0.711 CB 1.522 39 residues pruned to eliminate duplicates Z: 27 35.845 2.231 1.132 0.611 0.923 0.808 CB 1.441 27 residues pruned to eliminate duplicates Z: 90 57.405 2.192 0.816 0.562 0.921 0.629 CB 1.563 90 residues pruned to eliminate duplicates Z: 46 36.670 2.166 0.828 0.574 0.911 0.667 CB 1.411 46 residues pruned to eliminate duplicates Z: 116 71.772 2.201 0.997 0.595 0.939 0.652 CB 1.480 116 residues pruned to eliminate duplicates Z: 70 55.490 2.233 0.867 0.643 0.942 0.667 CB 1.489 70 residues pruned to eliminate duplicates Z: 58 44.851 2.178 0.843 0.542 0.912 0.649 CB 1.556 58 residues pruned to eliminate duplicates Z: 39 40.927 2.189 0.719 0.675 0.921 0.737 CB 1.631 39 residues pruned to eliminate duplicates Z: 47 43.795 2.213 0.741 0.629 0.935 0.717 CB 1.588 47 residues pruned to eliminate duplicates Z: 121 73.960 2.274 0.823 0.604 0.925 0.733 CB 1.595 121 residues pruned to eliminate duplicates Z: 16 16.424 2.050 0.625 0.585 0.867 0.533 CB 1.353 16 residues pruned to eliminate duplicates Z: 45 42.497 2.172 0.879 0.634 0.932 0.636 CB 1.486 45 residues pruned to eliminate duplicates Z: 88 60.765 2.214 0.874 0.555 0.931 0.644 CB 1.599 88 residues pruned to eliminate duplicates Z: 10 22.257 2.293 0.837 0.696 0.889 0.556 CB 1.657 10 residues pruned to eliminate duplicates Z: 51 45.261 2.233 0.706 0.621 0.940 0.680 CB 1.595 51 residues pruned to eliminate duplicates Z: 46 48.287 2.240 0.753 0.654 0.956 0.733 CB 1.662 46 residues pruned to eliminate duplicates Z: 59 47.857 2.232 0.724 0.584 0.931 0.603 CB 1.617 59 residues pruned to eliminate duplicates Z: 56 56.209 2.253 0.890 0.617 0.964 0.727 CB 1.654 56 residues pruned to eliminate duplicates Z: 60 51.609 2.239 0.804 0.598 0.932 0.593 CB 1.626 60 residues pruned to eliminate duplicates Z: 39 40.973 2.205 0.867 0.673 0.921 0.684 CB 1.494 39 residues pruned to eliminate duplicates Z: 59 45.707 2.242 0.791 0.576 0.897 0.690 CB 1.550 59 residues pruned to eliminate duplicates Z: 58 52.731 2.266 0.857 0.584 0.965 0.702 CB 1.587 58 residues pruned to eliminate duplicates Z: 46 42.159 2.150 0.907 0.547 0.933 0.711 CB 1.568 46 residues pruned to eliminate duplicates Z: 52 47.192 2.213 0.826 0.569 0.941 0.706 CB 1.625 52 residues pruned to eliminate duplicates Z: 62 52.553 2.228 0.851 0.572 0.967 0.639 CB 1.574 62 residues pruned to eliminate duplicates Z: 33 44.859 2.214 0.888 0.754 0.969 0.656 CB 1.562 33 residues pruned to eliminate duplicates Z: 48 40.955 2.178 0.827 0.619 0.872 0.702 CB 1.537 48 residues pruned to eliminate duplicates Z: 58 54.613 2.277 0.839 0.591 0.965 0.719 CB 1.640 58 residues pruned to eliminate duplicates Z: 60 51.310 2.213 0.953 0.584 0.915 0.610 CB 1.557 60 residues pruned to eliminate duplicates Z: 42 43.978 2.169 0.988 0.596 0.927 0.634 CB 1.568 42 residues pruned to eliminate duplicates Z: 81 61.197 2.246 0.878 0.562 0.913 0.650 CB 1.675 81 residues pruned to eliminate duplicates Z: 47 49.995 2.218 0.955 0.632 0.935 0.652 CB 1.607 47 residues pruned to eliminate duplicates Z: 51 47.358 2.216 0.888 0.560 0.960 0.640 CB 1.573 51 residues pruned to eliminate duplicates Z: 56 44.589 2.170 0.840 0.546 0.891 0.509 CB 1.616 56 residues pruned to eliminate duplicates Z: 60 52.378 2.244 0.853 0.581 0.949 0.475 CB 1.599 60 residues pruned to eliminate duplicates Z: 85 57.525 2.185 0.895 0.533 0.917 0.619 CB 1.601 85 residues pruned to eliminate duplicates Z: 52 44.660 2.226 0.917 0.537 0.922 0.667 CB 1.534 52 residues pruned to eliminate duplicates Z: 58 51.828 2.252 0.935 0.595 0.930 0.491 CB 1.547 58 residues pruned to eliminate duplicates Z: 99 62.378 2.188 0.934 0.585 0.929 0.561 CB 1.478 99 residues pruned to eliminate duplicates Z: 62 50.314 2.183 0.962 0.595 0.918 0.459 CB 1.496 62 residues pruned to eliminate duplicates Z: 52 51.402 2.226 0.979 0.574 0.922 0.588 CB 1.651 52 residues pruned to eliminate duplicates Z: 38 54.848 2.240 1.137 0.660 1.000 0.568 CB 1.623 38 residues pruned to eliminate duplicates Z: 56 44.271 2.161 0.850 0.531 0.927 0.545 CB 1.562 56 residues pruned to eliminate duplicates Z: 59 49.748 2.244 0.903 0.591 0.931 0.638 CB 1.505 59 residues pruned to eliminate duplicates Z: 96 64.388 2.221 0.935 0.602 0.937 0.611 CB 1.489 96 residues pruned to eliminate duplicates Z: 58 47.784 2.202 0.845 0.570 0.947 0.561 CB 1.537 58 residues pruned to eliminate duplicates Z: 48 45.478 2.173 0.941 0.633 0.894 0.596 CB 1.554 48 residues pruned to eliminate duplicates Z: 61 49.674 2.230 0.878 0.563 0.950 0.683 CB 1.516 61 residues pruned to eliminate duplicates Z: 57 42.813 2.185 0.936 0.508 0.911 0.643 CB 1.472 57 residues pruned to eliminate duplicates Z: 54 47.051 2.216 0.879 0.529 0.943 0.585 CB 1.598 54 residues pruned to eliminate duplicates Z: 59 49.181 2.214 0.917 0.577 0.948 0.569 CB 1.489 59 residues pruned to eliminate duplicates Z: 112 68.357 2.254 0.871 0.555 0.928 0.649 CB 1.571 112 residues pruned to eliminate duplicates Z: 25 13.520 2.082 0.592 0.268 0.792 0.417 CB 1.369 25 residues pruned to eliminate duplicates Z: 60 49.785 2.236 0.863 0.557 0.915 0.525 CB 1.608 60 residues pruned to eliminate duplicates Z: 122 70.892 2.245 0.856 0.581 0.926 0.595 CB 1.545 122 residues pruned to eliminate duplicates Z: 44 37.438 2.205 0.755 0.505 0.907 0.651 CB 1.618 44 residues pruned to eliminate duplicates Z: 92 57.504 2.198 0.861 0.575 0.901 0.582 CB 1.522 92 residues pruned to eliminate duplicates Z: 90 66.786 2.220 0.924 0.583 0.966 0.629 CB 1.585 90 residues pruned to eliminate duplicates Z: 50 48.837 2.261 0.991 0.553 0.939 0.490 CB 1.569 50 residues pruned to eliminate duplicates Z: 60 48.729 2.215 0.832 0.565 0.966 0.593 CB 1.520 60 residues pruned to eliminate duplicates Z: 111 71.880 2.271 0.897 0.585 0.936 0.627 CB 1.565 111 residues pruned to eliminate duplicates Z: 88 68.292 2.259 1.012 0.630 0.943 0.655 CB 1.512 88 residues pruned to eliminate duplicates Z: 111 74.191 2.277 0.953 0.596 0.918 0.655 CB 1.580 111 residues pruned to eliminate duplicates Z: 86 53.739 2.251 0.738 0.532 0.929 0.647 CB 1.553 86 residues pruned to eliminate duplicates Z: 86 66.828 2.296 0.944 0.630 0.929 0.718 CB 1.546 86 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 46 B: 8 C: 111 D: 61 CC for partial structure against native data = 41.49 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.635, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.646, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.793 for dens.mod. cycle 9 TimeTaking 136.6