null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:47:18 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: ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.ins Phases from ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phi Native data from ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.hkl Listing output to ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.lst Phases output to ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phs Poly-Ala trace output to ./2f4l-2.5-parrot-noncs/2f4l-2.5-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 45394 Reflections read from file ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.phi 45394 Reflections read from file ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.hkl 45394 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000047h^2 -0.000143k^2 +0.000077l^2 +0.000000kl +0.000000hl +0.000000hk 54 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 47 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.684 = 0.300, Contrast = 0.269, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.391, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.511, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3121 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 873 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 19.155 1.619 0.901 0.886 0.867 0.733 CB 1.338 B: 15 18.385 1.699 1.000 0.861 0.929 0.786 CB 1.144 C: 9 11.374 1.707 0.669 0.812 0.875 0.375 CB 1.230 9 residues pruned to eliminate duplicates D: 7 9.408 1.651 0.726 0.831 1.000 0.833 CB 1.012 E: 6 4.174 1.696 0.033 0.528 0.800 0.600 CB 1.296 F: 16 14.070 1.520 0.746 0.803 0.933 0.667 CB 1.126 12 residues pruned to eliminate duplicates G: 7 7.861 1.467 1.035 0.681 0.833 0.500 N 1.092 H: 6 5.458 1.602 0.382 0.599 1.000 0.600 CB 1.003 I: 12 7.272 1.616 0.083 0.546 1.000 0.636 CB 1.197 J: 13 10.774 1.630 0.581 0.880 0.833 0.833 CB 1.050 K: 18 16.573 1.674 0.602 0.885 0.941 0.824 CB 1.150 15 residues pruned to eliminate duplicates L: 18 16.178 1.664 0.731 0.888 0.941 0.706 CB 1.043 17 residues pruned to eliminate duplicates M: 7 5.463 1.660 0.354 0.582 1.000 0.833 CB 0.917 6 1.711 1.459 0.297 0.472 0.400 0.400 N 1.040 ? N: 11 5.636 1.633 0.303 0.310 0.800 0.300 CB 1.293 O: 6 2.753 1.511 0.287 0.421 0.600 0.400 CB 1.145 6 residues pruned to eliminate duplicates P: 6 4.848 1.490 0.453 0.584 0.800 0.600 N 1.155 Q: 10 14.209 1.764 0.743 0.873 0.889 0.778 CB 1.262 10 residues pruned to eliminate duplicates R: 10 12.132 1.608 0.772 0.861 1.000 0.778 CB 1.043 7 residues pruned to eliminate duplicates S: 6 4.064 1.618 0.816 0.447 0.800 0.600 CB 0.817 T: 8 3.654 1.563 0.437 0.303 0.714 0.571 CB 1.073 U: 10 4.929 1.512 0.540 0.372 0.778 0.556 CB 1.040 V: 6 7.387 1.702 0.665 0.671 1.000 0.600 CB 0.996 W: 8 9.452 1.609 0.410 0.850 1.000 0.714 CB 1.166 X: 15 9.001 1.600 0.741 0.492 0.857 0.571 CB 1.016 Y: 6 2.716 1.522 0.046 0.527 0.800 0.400 CB 0.929 Z: 7 2.768 1.342 0.134 0.436 0.833 0.167 CB 0.952 Z: 7 8.612 1.723 0.368 0.533 1.000 0.667 CA 1.444 Z: 6 3.733 1.728 0.472 0.433 0.600 0.600 CB 1.173 Z: 32 13.200 1.546 0.513 0.565 0.871 0.710 CB 1.092 10 residues pruned to eliminate duplicates Z: 9 2.600 1.510 0.360 0.410 0.750 0.500 CB 0.656 6 1.655 1.604 0.021 0.299 0.600 0.400 CB 0.942 ? Z: 12 5.627 1.612 0.420 0.358 0.727 0.545 CB 1.189 Z: 9 5.567 1.698 0.545 0.469 0.750 0.625 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 14.163 1.632 0.734 0.871 0.889 0.778 CB 1.369 10 residues pruned to eliminate duplicates Z: 14 5.704 1.549 0.447 0.353 0.846 0.385 CB 0.978 Z: 11 9.120 1.738 0.571 0.482 0.900 0.700 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 3.521 1.344 0.655 0.498 0.571 0.571 CB 1.048 Z: 6 2.455 1.487 0.003 0.415 0.800 0.400 O 1.005 6 residues pruned to eliminate duplicates Z: 9 7.534 1.369 0.777 0.737 0.875 0.625 CB 1.012 Z: 10 5.879 1.599 0.706 0.331 0.778 0.333 CB 1.111 Z: 7 6.062 1.616 0.198 0.560 1.000 0.333 N 1.206 6 residues pruned to eliminate duplicates Z: 15 4.080 1.559 0.308 0.267 0.714 0.500 CB 0.976 Z: 7 2.233 1.342 0.044 0.361 0.667 0.333 N 1.134 Z: 9 5.872 1.507 0.551 0.463 0.875 0.875 CB 1.055 Z: 6 2.922 1.502 0.393 0.292 0.600 0.400 N 1.315 Z: 6 2.411 1.226 0.136 0.716 1.000 0.800 CB 0.637 Z: 20 15.459 1.492 0.603 0.883 1.000 0.895 CB 1.072 20 residues pruned to eliminate duplicates Z: 9 3.613 1.411 0.212 0.350 0.875 0.375 CB 1.004 Z: 7 3.845 1.448 0.358 0.468 0.667 0.333 O 1.237 Z: 14 12.892 1.629 0.521 0.852 1.000 0.769 CB 1.068 14 residues pruned to eliminate duplicates Z: 6 3.806 1.529 0.317 0.471 0.800 0.400 CB 1.088 Z: 11 5.965 1.693 0.068 0.324 0.900 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 12 10.605 1.640 0.474 0.513 0.909 0.727 N 1.437 Z: 7 3.168 1.400 0.429 0.492 0.667 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 7 4.960 1.417 0.595 0.814 1.000 0.833 CB 0.682 Z: 6 4.715 1.576 0.445 0.443 0.800 0.400 N 1.228 Z: 18 10.104 1.703 0.591 0.467 0.824 0.529 CB 1.136 11 residues pruned to eliminate duplicates Z: 8 5.451 1.741 0.504 0.303 0.857 0.429 CB 1.142 Z: 12 8.744 1.572 0.323 0.534 1.000 0.727 O 1.226 Z: 12 6.279 1.578 0.313 0.496 0.909 0.818 CB 1.009 Z: 15 12.015 1.547 0.574 0.901 1.000 0.929 CB 0.941 11 residues pruned to eliminate duplicates Z: 8 4.379 1.532 0.247 0.427 0.714 0.286 CA 1.308 8 residues pruned to eliminate duplicates Z: 9 3.498 1.444 0.239 0.303 0.750 0.500 N 1.148 Z: 7 4.023 1.518 0.440 0.434 0.833 0.667 CB 0.966 6 residues pruned to eliminate duplicates Z: 13 3.654 1.549 0.296 0.409 0.750 0.333 CB 0.770 11 residues pruned to eliminate duplicates Z: 7 4.239 1.508 0.486 0.379 0.833 0.333 CB 1.054 Z: 8 4.712 1.424 1.040 0.228 0.714 0.286 CA 1.179 7 residues pruned to eliminate duplicates Z: 7 5.102 1.541 0.548 0.378 0.833 0.500 CB 1.194 8 residues pruned to eliminate duplicates Z: 7 6.183 1.610 0.445 0.465 0.833 0.667 O 1.349 Z: 8 2.900 1.453 -0.108 0.265 0.857 0.571 N 1.289 Z: 7 6.978 1.489 0.651 0.712 1.000 0.333 CB 0.956 Z: 8 4.435 1.454 0.197 0.461 0.857 0.714 CB 1.170 Z: 7 4.072 1.517 0.462 0.401 0.833 0.667 N 0.998 Z: 6 3.667 1.557 -0.071 0.574 0.800 0.600 CA 1.319 Z: 6 6.558 1.676 0.896 0.269 1.000 0.200 N 1.201 Z: 7 3.788 1.516 -0.016 0.451 0.833 0.333 CB 1.308 Z: 6 2.992 1.309 0.180 0.707 1.000 0.800 CB 0.718 Z: 9 7.301 1.517 0.732 0.535 0.750 0.500 N 1.266 Z: 9 3.362 1.277 0.353 0.369 0.750 0.375 N 1.056 Z: 7 5.659 1.554 0.865 0.520 0.667 0.333 N 1.172 Z: 9 8.464 1.584 0.352 0.810 1.000 0.625 CB 1.066 8 residues pruned to eliminate duplicates Z: 10 5.287 1.734 0.117 0.533 0.889 0.556 CB 0.992 10 residues pruned to eliminate duplicates Z: 8 2.401 1.405 0.381 0.295 0.714 0.286 CB 0.823 Z: 8 4.232 1.450 0.832 0.449 0.857 0.571 CB 0.740 Z: 14 12.038 1.580 0.709 0.778 0.846 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 8 3.372 1.452 0.643 0.437 0.429 0.429 N 1.331 8 residues pruned to eliminate duplicates Z: 8 2.643 1.469 0.217 0.475 0.714 0.571 N 0.802 6 residues pruned to eliminate duplicates Z: 16 9.784 1.572 0.571 0.816 0.933 0.667 CB 0.832 16 residues pruned to eliminate duplicates Z: 10 7.681 1.716 0.731 0.439 0.778 0.778 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 4.897 1.663 0.501 0.553 0.800 0.400 CB 1.041 Z: 14 13.265 1.587 0.747 0.851 0.846 0.538 CB 1.161 14 residues pruned to eliminate duplicates Z: 13 5.624 1.638 0.161 0.253 0.833 0.500 CB 1.361 Z: 13 2.598 1.506 0.094 0.122 0.667 0.417 CB 1.097 Z: 15 3.698 1.534 0.119 0.185 0.786 0.357 CB 1.070 10 residues pruned to eliminate duplicates Z: 11 4.211 1.478 0.346 0.329 0.700 0.300 CB 1.154 Z: 16 5.603 1.455 0.410 0.337 0.800 0.533 CB 1.053 Z: 6 2.890 1.535 0.010 0.300 0.800 0.600 CB 1.302 Z: 13 6.754 1.558 0.025 0.608 0.917 0.583 CB 1.202 12 residues pruned to eliminate duplicates Z: 28 11.591 1.636 0.544 0.389 0.852 0.704 CB 1.167 Z: 9 5.820 1.541 0.492 0.462 0.875 0.500 CB 1.063 6 residues pruned to eliminate duplicates Z: 16 8.626 1.606 0.563 0.547 0.733 0.533 CB 1.156 Z: 6 2.261 1.490 0.721 0.125 0.600 0.400 CB 1.052 Z: 7 5.463 1.665 0.327 0.456 1.000 0.500 CB 1.055 6 residues pruned to eliminate duplicates Z: 13 5.202 1.449 0.157 0.482 0.917 0.667 N 0.995 Z: 7 4.858 1.735 0.363 0.627 0.833 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 8 7.780 1.428 0.993 0.451 0.857 0.714 O 1.268 Z: 8 5.300 1.616 0.069 0.769 1.000 0.857 CB 0.914 8 residues pruned to eliminate duplicates Z: 9 5.305 1.480 0.573 0.387 0.750 0.500 N 1.211 Z: 9 5.449 1.735 0.180 0.501 0.750 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 11 3.590 1.617 0.175 0.199 0.800 0.500 CB 1.068 Z: 7 2.681 1.530 0.302 0.456 0.833 0.667 CB 0.690 Z: 11 7.717 1.496 0.687 0.419 0.900 0.500 CA 1.169 Z: 15 13.094 1.556 0.641 0.864 1.000 0.643 CB 1.005 14 residues pruned to eliminate duplicates Z: 8 5.016 1.512 -0.013 0.809 1.000 0.857 O 0.971 8 residues pruned to eliminate duplicates Z: 10 6.591 1.687 0.513 0.542 0.889 0.667 CB 0.930 6 residues pruned to eliminate duplicates Z: 8 7.832 1.647 0.803 0.344 0.857 0.571 CB 1.378 9 residues pruned to eliminate duplicates Z: 14 13.324 1.581 0.710 0.824 0.923 0.692 CB 1.119 14 residues pruned to eliminate duplicates Z: 12 6.295 1.557 0.146 0.391 0.909 0.455 CB 1.312 11 residues pruned to eliminate duplicates Z: 34 12.226 1.603 0.518 0.372 0.879 0.545 CB 1.142 25 residues pruned to eliminate duplicates Z: 7 15.104 1.690 1.108 0.863 1.000 1.000 N 1.270 13 residues pruned to eliminate duplicates Z: 14 6.739 1.576 0.501 0.630 0.692 0.462 CB 1.009 14 residues pruned to eliminate duplicates Z: 6 4.928 1.623 0.397 0.484 0.800 0.600 CA 1.234 Z: 10 3.701 1.377 0.416 0.306 0.889 0.444 CB 0.883 Z: 14 5.942 1.564 0.673 0.346 0.692 0.462 CB 1.076 14 residues pruned to eliminate duplicates Z: 7 2.674 1.408 0.169 0.360 0.833 0.500 CB 0.925 6 residues pruned to eliminate duplicates Z: 25 9.634 1.614 0.488 0.359 0.875 0.583 CB 1.089 21 residues pruned to eliminate duplicates Z: 13 6.422 1.673 0.387 0.394 0.833 0.667 CB 1.073 13 residues pruned to eliminate duplicates Z: 10 4.986 1.560 0.433 0.357 0.778 0.556 CB 1.116 7 residues pruned to eliminate duplicates Z: 21 6.954 1.547 0.418 0.319 0.800 0.450 CB 1.082 26 residues pruned to eliminate duplicates Z: 7 4.398 1.431 1.070 0.579 0.667 0.667 CB 0.843 7 residues pruned to eliminate duplicates Z: 11 3.973 1.435 0.790 0.300 0.700 0.500 N 0.874 Z: 12 7.051 1.625 0.256 0.471 0.909 0.455 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 5.019 1.548 0.093 0.490 0.900 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 6 3.685 1.599 0.012 0.306 1.000 1.000 O 1.264 Z: 7 3.498 1.429 0.098 0.465 0.833 0.667 O 1.132 7 residues pruned to eliminate duplicates Z: 8 3.255 1.391 0.004 0.513 0.714 0.571 O 1.218 Z: 6 6.776 1.574 0.304 0.751 1.000 0.400 N 1.181 Z: 10 5.820 1.535 0.582 0.474 0.778 0.556 CB 1.055 Z: 7 4.151 1.567 0.065 0.535 0.833 0.667 N 1.178 6 residues pruned to eliminate duplicates Z: 9 6.674 1.459 0.625 0.455 0.875 0.625 CA 1.190 7 residues pruned to eliminate duplicates Z: 12 4.841 1.292 0.382 0.481 0.818 0.455 CB 1.018 12 residues pruned to eliminate duplicates Z: 19 17.136 1.524 0.760 0.878 0.944 0.778 CB 1.158 15 residues pruned to eliminate duplicates Z: 8 3.219 1.501 0.541 0.373 0.714 0.429 CB 0.843 Z: 7 4.959 1.751 0.282 0.362 0.833 0.500 O 1.254 Z: 11 4.328 1.602 0.098 0.381 1.000 0.400 CB 0.884 11 residues pruned to eliminate duplicates Z: 13 5.258 1.677 0.738 0.476 0.750 0.500 CB 0.712 13 residues pruned to eliminate duplicates Z: 9 2.825 1.430 0.282 0.426 0.625 0.375 N 0.942 Z: 8 4.836 1.604 0.218 0.452 0.857 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 13 12.167 1.535 0.514 0.819 1.000 0.500 O 1.146 12 residues pruned to eliminate duplicates Z: 23 11.532 1.577 0.443 0.448 0.864 0.545 N 1.320 23 residues pruned to eliminate duplicates Z: 19 16.464 1.521 0.816 0.874 0.889 0.556 CB 1.151 19 residues pruned to eliminate duplicates Z: 7 4.715 1.606 0.159 0.829 0.833 0.667 CB 0.934 7 residues pruned to eliminate duplicates Z: 11 6.254 1.595 0.401 0.530 0.900 0.600 CB 0.955 Z: 10 8.849 1.660 0.543 0.660 0.778 0.444 O 1.276 10 residues pruned to eliminate duplicates Z: 20 16.416 1.637 0.821 0.894 0.895 0.263 CB 1.013 20 residues pruned to eliminate duplicates Z: 7 3.532 1.474 0.311 0.364 0.667 0.500 CB 1.296 7 residues pruned to eliminate duplicates Z: 8 3.751 1.355 0.684 0.469 0.714 0.714 CB 0.898 6 1.774 1.449 0.245 0.313 0.800 0.400 CB 0.676 ? Z: 9 11.706 1.552 0.582 0.861 1.000 0.500 CB 1.239 7 1.639 1.587 0.356 0.862 1.000 1.000 CB 0.228 ? Z: 7 7.931 1.621 0.528 0.828 1.000 0.833 CB 0.984 7 residues pruned to eliminate duplicates Z: 6 2.636 1.454 0.386 0.404 0.600 0.600 CA 1.079 Z: 17 13.773 1.620 0.743 0.864 0.938 0.875 CB 0.953 17 residues pruned to eliminate duplicates Z: 13 5.865 1.424 0.350 0.419 0.833 0.583 CB 1.150 8 1.593 1.440 -0.051 0.379 0.714 0.429 CB 0.701 ? Z: 9 3.347 1.319 0.822 0.348 0.625 0.375 N 0.929 Z: 7 2.731 1.465 0.067 0.628 0.667 0.667 CB 0.949 6 residues pruned to eliminate duplicates Z: 6 2.201 1.056 0.643 0.503 0.800 0.400 O 0.707 Z: 6 2.493 1.549 0.283 0.360 0.600 0.400 O 1.087 6 residues pruned to eliminate duplicates Z: 22 7.733 1.500 0.606 0.391 0.667 0.381 CB 1.179 32 residues pruned to eliminate duplicates Z: 7 5.061 1.398 0.344 0.606 1.000 0.667 CB 0.994 Z: 7 4.352 1.556 0.331 0.613 0.833 0.833 CB 0.925 5 residues pruned to eliminate duplicates Z: 8 3.032 1.398 0.189 0.325 0.714 0.429 C 1.170 Z: 32 12.428 1.686 0.492 0.374 0.871 0.613 CB 1.165 32 residues pruned to eliminate duplicates Z: 9 6.783 1.553 0.653 0.370 0.875 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 9 4.499 1.167 0.573 0.612 0.875 0.750 CB 0.890 Z: 8 7.116 1.555 0.333 0.592 1.000 0.571 O 1.189 8 residues pruned to eliminate duplicates Z: 20 7.898 1.498 0.518 0.385 0.842 0.526 CB 1.069 11 residues pruned to eliminate duplicates Z: 6 3.508 1.479 0.413 0.299 1.000 0.400 CB 0.939 Z: 6 4.882 1.601 0.108 0.591 1.000 0.800 N 1.128 Z: 7 2.770 1.358 0.853 0.294 0.667 0.333 CB 0.849 Z: 7 3.352 1.528 0.391 0.303 0.667 0.500 CB 1.204 7 residues pruned to eliminate duplicates 6 0.913 1.381 0.158 0.299 0.400 0.400 N 0.800 ? Z: 10 4.137 1.640 0.279 0.414 0.778 0.556 CB 0.925 Z: 6 2.390 1.344 0.734 0.296 0.800 0.200 N 0.720 Z: 8 5.291 1.534 0.749 0.335 0.857 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 10 8.799 1.551 0.627 0.803 0.889 0.667 CB 1.004 9 residues pruned to eliminate duplicates Z: 8 4.599 1.648 0.140 0.313 0.857 0.286 CA 1.328 8 residues pruned to eliminate duplicates Z: 9 3.149 1.363 0.415 0.202 0.875 0.625 O 0.939 Z: 7 5.613 1.513 0.365 0.539 1.000 0.500 O 1.069 Z: 20 8.004 1.549 0.316 0.443 0.789 0.632 CB 1.210 8 residues pruned to eliminate duplicates Z: 12 5.511 1.469 0.595 0.421 0.818 0.455 CB 0.941 7 residues pruned to eliminate duplicates Z: 13 3.681 1.407 0.154 0.428 0.833 0.750 N 0.846 13 residues pruned to eliminate duplicates Z: 8 5.698 1.468 0.477 0.495 1.000 0.714 O 0.998 8 residues pruned to eliminate duplicates Z: 9 3.699 1.539 0.200 0.521 0.875 0.625 CB 0.792 Z: 6 2.682 1.235 0.367 0.489 0.800 0.800 CB 0.897 Z: 8 5.429 1.384 0.292 0.789 1.000 0.714 O 0.891 8 residues pruned to eliminate duplicates Z: 7 8.149 1.548 0.580 0.624 1.000 0.500 N 1.210 Z: 15 12.366 1.570 0.576 0.797 0.929 0.500 CB 1.109 12 residues pruned to eliminate duplicates Z: 7 2.724 1.454 0.073 0.395 0.667 0.333 CB 1.195 Z: 7 4.255 1.596 0.509 0.674 0.833 0.667 CB 0.737 Z: 11 4.411 1.573 0.270 0.478 0.800 0.600 CB 0.893 11 residues pruned to eliminate duplicates Z: 10 2.877 1.436 0.325 0.174 0.667 0.333 O 1.121 Z: 8 3.701 1.530 0.480 0.468 0.571 0.429 O 1.117 8 residues pruned to eliminate duplicates Z: 9 6.384 1.515 0.798 0.493 0.750 0.500 CA 1.112 Z: 6 3.228 1.519 0.136 0.264 0.800 0.600 N 1.368 Z: 6 4.998 1.274 0.554 0.866 1.000 0.800 CB 0.827 6 1.415 1.400 0.902 0.414 0.600 0.400 CB 0.434 ? Z: 8 6.802 1.606 0.586 0.470 0.857 0.714 CB 1.214 3 residues pruned to eliminate duplicates Z: 9 4.209 1.503 0.072 0.431 0.875 0.375 CB 1.135 Z: 6 5.674 1.468 0.542 0.585 1.000 0.800 CB 1.033 Z: 9 3.808 1.369 -0.046 0.570 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 6 7.276 1.628 0.884 0.607 0.800 0.800 CB 1.199 Z: 8 6.167 1.555 0.330 0.438 1.000 0.571 N 1.201 10 residues pruned to eliminate duplicates Z: 7 6.116 1.681 0.311 0.644 1.000 0.667 CB 0.990 Z: 10 4.382 1.556 0.061 0.353 0.778 0.556 O 1.333 6 residues pruned to eliminate duplicates Z: 12 5.577 1.521 0.411 0.405 0.818 0.636 CB 1.058 20 residues pruned to eliminate duplicates Z: 6 3.138 1.287 0.660 0.394 0.800 0.600 N 0.918 Z: 9 6.210 1.690 0.282 0.388 0.875 0.625 CB 1.304 7 residues pruned to eliminate duplicates Z: 9 2.624 1.395 0.174 0.326 0.750 0.250 CB 0.914 Z: 8 3.272 1.503 0.128 0.351 0.714 0.286 N 1.199 8 residues pruned to eliminate duplicates Z: 6 2.469 1.469 0.227 0.555 0.800 0.800 CB 0.726 Z: 19 6.815 1.657 0.204 0.465 0.778 0.611 CB 1.073 19 residues pruned to eliminate duplicates Z: 7 2.593 1.407 0.658 0.446 0.833 0.333 CB 0.576 Z: 7 2.844 1.501 -0.077 0.479 1.000 0.500 CB 0.857 Z: 11 9.431 1.531 0.729 0.876 0.800 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 7 2.491 1.391 0.496 0.250 0.667 0.333 CB 0.978 Z: 6 4.575 1.661 0.469 0.291 0.800 0.600 O 1.326 6 residues pruned to eliminate duplicates Z: 6 2.942 1.153 0.697 0.603 1.000 0.600 CB 0.609 Z: 7 3.475 1.425 0.577 0.411 0.667 0.500 N 1.039 Z: 10 8.809 1.574 0.735 0.742 0.889 0.667 CB 0.974 10 residues pruned to eliminate duplicates Z: 6 2.483 1.171 0.648 0.612 0.800 0.800 N 0.647 Z: 9 4.957 1.639 0.198 0.454 0.750 0.500 O 1.248 4 residues pruned to eliminate duplicates 9 1.801 1.158 0.514 0.327 0.500 0.375 CB 0.878 ? Z: 8 5.692 1.483 0.330 0.702 1.000 0.857 CB 0.907 Z: 6 7.724 1.605 0.408 0.701 1.000 0.600 N 1.273 8 1.682 1.510 0.241 0.071 0.714 0.571 CB 0.831 ? Z: 9 3.085 1.370 0.258 0.286 0.750 0.375 O 1.073 9 residues pruned to eliminate duplicates Z: 8 9.232 1.587 0.355 0.709 1.000 0.714 O 1.342 Z: 9 5.640 1.553 0.323 0.535 0.750 0.500 CB 1.251 8 residues pruned to eliminate duplicates Z: 13 5.973 1.442 0.624 0.422 0.917 0.583 CB 0.871 Z: 8 4.564 1.368 0.463 0.411 0.857 0.286 N 1.104 6 1.463 1.331 0.073 0.295 0.800 0.600 CB 0.720 ? Z: 8 5.484 1.515 0.427 0.480 0.857 0.714 O 1.142 Z: 6 7.248 1.650 0.327 0.712 1.000 0.600 CB 1.222 Z: 7 4.830 1.501 0.424 0.542 0.833 0.333 N 1.063 4 residues pruned to eliminate duplicates Z: 7 3.783 1.277 0.537 0.466 0.833 0.500 CB 0.977 Z: 10 12.246 1.511 0.785 0.867 0.889 0.778 CB 1.245 9 residues pruned to eliminate duplicates Z: 12 8.451 1.497 0.900 0.333 0.909 0.455 CB 1.183 10 residues pruned to eliminate duplicates Z: 6 2.527 1.006 1.039 0.787 0.800 0.400 CB 0.535 Z: 7 3.209 1.290 -0.013 0.650 1.000 0.833 O 0.894 6 residues pruned to eliminate duplicates Z: 14 5.531 1.493 0.467 0.167 0.923 0.308 CB 1.137 14 residues pruned to eliminate duplicates Z: 6 5.501 1.467 0.331 0.585 1.000 0.600 N 1.162 Z: 12 4.437 1.449 0.173 0.380 0.818 0.727 CB 1.094 12 residues pruned to eliminate duplicates Z: 7 3.407 1.419 0.609 0.386 0.667 0.333 N 1.031 Z: 8 4.175 1.548 0.661 0.364 0.857 0.286 CB 0.829 Z: 7 4.655 1.547 0.590 0.281 0.833 0.333 CB 1.187 7 residues pruned to eliminate duplicates Z: 9 11.568 1.504 1.038 0.783 1.000 0.250 CB 1.040 9 residues pruned to eliminate duplicates Z: 10 6.110 1.541 0.498 0.500 0.889 0.556 CB 0.993 10 residues pruned to eliminate duplicates Z: 10 6.732 1.655 0.343 0.642 0.778 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 3.828 1.497 0.261 0.337 0.750 0.500 CB 1.142 Z: 8 2.435 1.262 0.429 0.427 0.714 0.429 CB 0.771 Z: 7 2.393 1.375 0.434 0.156 0.833 0.167 N 0.907 Z: 14 10.603 1.704 0.572 0.533 0.923 0.769 N 1.152 14 residues pruned to eliminate duplicates 7 1.704 1.168 0.483 0.234 0.667 0.500 CB 0.821 ? Z: 7 4.672 1.401 0.393 0.409 1.000 0.333 O 1.075 Z: 7 3.678 1.497 0.123 0.656 1.000 0.833 O 0.772 Z: 8 2.334 1.207 0.448 0.342 0.714 0.429 CB 0.839 Z: 6 3.739 1.415 0.781 0.480 0.600 0.400 CB 1.129 Z: 12 8.392 1.464 0.554 0.581 0.909 0.636 O 1.132 18 residues pruned to eliminate duplicates 526 residues left after pruning, divided into chains as follows: A: 8 B: 15 C: 11 D: 12 E: 11 F: 6 G: 7 H: 6 I: 12 J: 7 K: 9 L: 9 M: 7 N: 13 O: 17 P: 11 Q: 11 R: 37 S: 7 T: 9 U: 11 V: 19 W: 6 X: 17 Y: 12 Z: 10 Z: 20 Z: 7 Z: 21 Z: 10 Z: 9 Z: 6 Z: 11 Z: 8 Z: 7 Z: 36 Z: 8 Z: 12 Z: 8 Z: 10 Z: 6 Z: 20 Z: 6 Z: 21 CC for partial structure against native data = 23.17 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.464, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.642, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.653, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3253 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 790 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 29.206 1.945 0.514 0.886 1.000 0.818 CB 1.526 B: 11 15.790 1.822 0.790 0.851 1.000 0.800 CA 1.134 C: 9 6.744 1.614 1.022 0.328 0.750 0.375 N 1.176 D: 10 13.123 1.781 0.740 0.782 1.000 0.556 CA 1.101 10 residues pruned to eliminate duplicates E: 20 21.263 1.873 0.560 0.871 0.947 0.789 CB 1.285 F: 21 31.012 2.054 0.538 0.876 1.000 0.900 CB 1.596 22 residues pruned to eliminate duplicates G: 6 5.228 1.797 0.170 0.677 1.000 0.600 CB 0.945 H: 13 22.146 2.000 0.758 0.867 0.917 0.750 CB 1.451 13 residues pruned to eliminate duplicates I: 25 14.562 1.896 0.800 0.355 0.750 0.542 CB 1.358 J: 20 18.286 1.817 0.824 0.458 0.895 0.632 CB 1.477 19 residues pruned to eliminate duplicates K: 22 31.527 1.994 0.584 0.903 1.000 0.857 CB 1.553 20 residues pruned to eliminate duplicates L: 18 33.530 2.054 0.931 0.909 1.000 0.882 CB 1.455 19 residues pruned to eliminate duplicates M: 20 23.777 2.055 0.545 0.859 0.895 0.684 CB 1.413 20 residues pruned to eliminate duplicates N: 10 11.572 1.818 0.283 0.857 1.000 0.778 CB 1.219 O: 23 18.824 2.005 0.428 0.458 0.909 0.682 CB 1.608 P: 7 11.611 1.825 0.594 0.820 1.000 0.833 CA 1.235 Q: 9 18.847 2.017 0.711 0.857 1.000 0.750 CB 1.422 9 residues pruned to eliminate duplicates R: 6 7.822 1.812 0.668 0.533 0.800 0.600 N 1.401 S: 19 5.695 1.638 0.212 0.367 0.833 0.556 CB 0.936 T: 21 22.269 1.966 0.880 0.829 0.900 0.500 CB 1.127 21 residues pruned to eliminate duplicates U: 20 14.650 1.843 0.268 0.914 1.000 1.000 CB 1.017 V: 22 24.827 1.902 0.928 0.834 0.905 0.429 CB 1.224 22 residues pruned to eliminate duplicates W: 17 32.192 2.110 0.745 0.911 0.938 0.938 CB 1.652 17 residues pruned to eliminate duplicates X: 17 24.073 2.048 0.539 0.896 0.938 0.875 CB 1.460 17 residues pruned to eliminate duplicates Y: 20 22.798 1.842 0.666 0.928 0.947 0.842 CB 1.260 9 residues pruned to eliminate duplicates Z: 9 15.451 1.869 0.504 0.881 1.000 0.875 CA 1.407 7 residues pruned to eliminate duplicates Z: 21 16.281 1.980 0.605 0.444 0.950 0.650 CB 1.278 13 residues pruned to eliminate duplicates Z: 8 3.540 1.717 0.781 0.451 0.571 0.286 CB 0.805 Z: 8 4.078 1.815 0.088 0.365 0.714 0.429 CB 1.263 Z: 30 16.870 1.838 0.688 0.309 0.862 0.517 CB 1.449 25 residues pruned to eliminate duplicates Z: 21 31.119 1.927 0.811 0.896 1.000 0.700 CB 1.429 22 residues pruned to eliminate duplicates Z: 7 5.479 1.822 0.417 0.682 0.667 0.333 CB 1.100 7 residues pruned to eliminate duplicates Z: 16 20.851 1.842 0.820 0.849 1.000 0.533 CB 1.191 16 residues pruned to eliminate duplicates Z: 20 24.680 2.018 0.294 0.896 1.000 1.000 CB 1.553 20 residues pruned to eliminate duplicates Z: 8 11.576 1.776 0.575 0.639 0.857 0.714 CB 1.603 Z: 6 3.998 1.702 0.134 0.481 1.000 0.800 CB 0.945 4 residues pruned to eliminate duplicates Z: 6 9.837 1.762 0.611 0.748 1.000 0.800 CB 1.242 Z: 7 8.585 1.849 0.447 0.716 0.833 0.667 CB 1.293 5 residues pruned to eliminate duplicates Z: 15 18.592 1.873 0.728 0.905 0.929 0.786 CB 1.177 15 residues pruned to eliminate duplicates Z: 9 5.447 1.939 0.728 0.840 1.000 0.750 CB 0.429 Z: 7 11.162 1.899 0.810 0.732 0.833 0.833 CB 1.291 8 residues pruned to eliminate duplicates Z: 21 34.791 2.050 0.753 0.898 1.000 0.900 CB 1.548 21 residues pruned to eliminate duplicates Z: 7 8.795 2.050 0.185 0.688 1.000 0.833 CB 1.244 Z: 6 2.551 1.756 0.054 0.323 0.600 0.400 N 1.248 Z: 12 11.555 1.686 0.798 0.515 0.818 0.636 CB 1.383 Z: 25 15.776 1.935 0.554 0.436 0.792 0.583 CB 1.446 27 residues pruned to eliminate duplicates Z: 6 3.607 1.774 0.950 0.413 0.600 0.400 CB 0.852 Z: 24 13.255 1.831 0.219 0.546 1.000 0.696 CB 1.184 8 residues pruned to eliminate duplicates Z: 22 32.057 1.936 0.930 0.892 0.952 0.762 CB 1.412 42 residues pruned to eliminate duplicates Z: 12 7.946 1.815 0.553 0.446 0.818 0.545 CB 1.097 9 residues pruned to eliminate duplicates Z: 16 20.141 1.775 0.744 0.868 1.000 0.867 CB 1.228 17 residues pruned to eliminate duplicates Z: 16 9.142 1.869 0.339 0.366 0.733 0.667 CB 1.484 16 residues pruned to eliminate duplicates Z: 17 20.838 1.780 0.779 0.851 0.938 0.688 N 1.298 17 residues pruned to eliminate duplicates Z: 10 8.020 1.749 0.415 0.674 0.889 0.778 CB 1.035 Z: 10 14.754 1.943 0.900 0.547 0.889 0.556 CB 1.432 Z: 11 6.976 1.679 0.711 0.348 0.800 0.500 CB 1.133 Z: 17 24.676 2.063 0.634 0.876 0.938 0.938 CB 1.418 17 residues pruned to eliminate duplicates Z: 18 18.142 1.914 0.679 0.900 1.000 0.941 CB 0.978 18 residues pruned to eliminate duplicates Z: 9 4.655 1.804 0.141 0.315 0.875 0.500 CB 1.122 Z: 10 7.606 1.790 0.126 0.393 1.000 0.444 O 1.408 Z: 10 4.476 1.662 0.200 0.428 0.778 0.333 CB 1.037 10 residues pruned to eliminate duplicates Z: 9 11.017 1.854 0.327 0.822 1.000 0.500 CA 1.198 9 residues pruned to eliminate duplicates Z: 9 6.336 1.837 0.048 0.667 0.875 0.750 CB 1.140 Z: 7 3.477 1.635 -0.101 0.442 0.833 0.500 CB 1.230 Z: 6 4.143 1.862 -0.063 0.424 0.800 0.400 CB 1.436 Z: 9 15.135 1.914 0.405 0.889 1.000 0.875 N 1.433 9 residues pruned to eliminate duplicates Z: 22 12.547 1.942 0.516 0.298 0.952 0.429 CB 1.225 22 residues pruned to eliminate duplicates Z: 13 11.496 1.701 0.548 0.835 1.000 0.750 CB 0.944 12 residues pruned to eliminate duplicates Z: 8 9.897 1.836 0.430 0.723 0.857 0.714 CB 1.359 9 residues pruned to eliminate duplicates Z: 12 11.539 1.652 0.856 0.582 0.909 0.727 CB 1.154 Z: 46 17.403 1.821 0.391 0.420 0.822 0.600 CB 1.354 29 residues pruned to eliminate duplicates Z: 10 9.187 1.725 0.222 0.830 1.000 0.889 CB 1.092 10 residues pruned to eliminate duplicates Z: 11 8.341 1.748 0.388 0.503 0.900 0.600 CB 1.204 Z: 9 12.525 1.829 0.589 0.839 1.000 0.875 CA 1.138 9 residues pruned to eliminate duplicates Z: 14 11.693 1.624 0.731 0.517 0.846 0.538 CB 1.341 12 residues pruned to eliminate duplicates Z: 9 4.935 1.772 0.285 0.395 0.750 0.500 CB 1.141 Z: 11 8.628 1.784 0.531 0.602 0.900 0.600 CB 1.008 10 residues pruned to eliminate duplicates Z: 10 3.279 1.779 -0.048 0.335 0.667 0.444 CB 1.160 6 residues pruned to eliminate duplicates Z: 20 29.660 1.956 0.867 0.903 0.947 0.737 CB 1.402 20 residues pruned to eliminate duplicates Z: 7 4.369 1.517 0.492 0.377 0.833 0.333 N 1.078 Z: 14 4.518 1.422 0.076 0.392 0.846 0.538 CB 1.085 Z: 35 15.862 1.926 0.457 0.428 0.853 0.500 CB 1.225 35 residues pruned to eliminate duplicates Z: 10 7.059 1.656 0.358 0.420 0.889 0.556 O 1.279 10 residues pruned to eliminate duplicates Z: 21 29.974 2.029 0.690 0.902 0.950 0.850 CB 1.467 21 residues pruned to eliminate duplicates Z: 7 3.575 1.724 -0.076 0.852 1.000 0.833 CB 0.677 Z: 6 6.967 1.687 0.571 0.492 1.000 0.600 CB 1.184 Z: 10 4.218 1.599 0.117 0.379 0.667 0.333 CB 1.344 Z: 10 9.643 1.716 0.320 0.532 1.000 0.556 CB 1.375 10 residues pruned to eliminate duplicates Z: 7 6.969 1.824 0.084 0.663 1.000 0.667 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 6.584 1.799 0.239 0.564 0.857 0.571 O 1.224 8 residues pruned to eliminate duplicates Z: 7 8.768 1.608 0.826 0.610 0.833 0.833 CA 1.318 Z: 10 4.535 1.660 0.190 0.315 0.889 0.667 CB 1.056 6 residues pruned to eliminate duplicates Z: 10 6.418 1.865 0.596 0.878 1.000 0.889 CB 0.522 Z: 18 16.719 1.908 0.548 0.880 0.941 0.882 CB 1.057 18 residues pruned to eliminate duplicates Z: 9 14.896 1.876 0.408 0.867 1.000 0.750 CA 1.459 9 residues pruned to eliminate duplicates Z: 6 5.802 1.649 1.026 0.476 0.800 0.600 CA 0.995 Z: 8 4.715 1.711 0.057 0.287 1.000 0.286 CB 1.253 Z: 9 4.822 1.705 0.457 0.400 0.750 0.375 CB 1.016 Z: 17 10.844 1.920 0.578 0.304 0.750 0.375 N 1.484 17 residues pruned to eliminate duplicates Z: 7 5.529 1.625 0.786 0.485 0.833 0.500 CB 0.948 Z: 13 6.862 1.623 0.635 0.540 0.750 0.583 CB 0.957 Z: 8 7.416 1.751 0.278 0.497 1.000 0.429 N 1.256 Z: 7 7.835 1.790 0.307 0.511 0.833 0.500 N 1.622 Z: 12 8.026 1.796 0.390 0.569 0.909 0.636 CB 0.997 Z: 10 12.098 1.838 0.769 0.654 0.889 0.889 CB 1.209 11 residues pruned to eliminate duplicates Z: 23 31.258 1.916 0.803 0.915 1.000 0.727 CB 1.363 23 residues pruned to eliminate duplicates Z: 11 10.235 1.723 0.675 0.493 0.800 0.500 O 1.411 Z: 31 16.151 1.740 0.568 0.400 0.833 0.567 CB 1.442 31 residues pruned to eliminate duplicates Z: 11 8.946 1.733 0.240 0.481 0.900 0.800 N 1.491 9 residues pruned to eliminate duplicates Z: 11 4.850 1.591 0.498 0.285 0.800 0.700 CB 1.025 Z: 9 12.993 1.797 0.516 0.691 1.000 0.750 CA 1.415 Z: 10 11.193 1.916 0.742 0.651 0.889 0.778 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 3.993 1.409 0.455 0.318 0.833 0.333 O 1.167 Z: 20 15.676 1.752 0.298 0.897 1.000 1.000 CB 1.132 20 residues pruned to eliminate duplicates Z: 7 8.721 1.598 0.801 0.874 1.000 0.833 N 0.900 Z: 11 10.552 1.922 0.414 0.585 0.900 0.800 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 7.324 1.688 0.751 0.707 0.833 0.833 CB 1.006 Z: 17 21.739 1.966 0.709 0.843 0.938 0.688 CB 1.285 17 residues pruned to eliminate duplicates Z: 11 6.752 1.651 0.580 0.369 0.800 0.400 CB 1.178 Z: 6 7.391 1.669 0.650 0.640 0.800 0.800 CB 1.316 Z: 7 7.456 1.882 0.668 0.392 1.000 0.667 CB 1.087 7 residues pruned to eliminate duplicates Z: 22 26.079 1.909 0.882 0.850 0.905 0.619 CB 1.297 22 residues pruned to eliminate duplicates Z: 15 18.038 2.012 0.720 0.481 0.929 0.857 N 1.529 15 residues pruned to eliminate duplicates Z: 19 29.092 1.965 0.956 0.851 1.000 0.833 CB 1.321 17 residues pruned to eliminate duplicates Z: 11 10.907 1.637 0.860 0.673 0.800 0.700 CB 1.208 10 residues pruned to eliminate duplicates Z: 20 30.968 1.980 0.566 0.923 1.000 1.000 CB 1.610 20 residues pruned to eliminate duplicates Z: 19 18.972 1.762 0.652 0.866 1.000 0.833 CB 1.125 19 residues pruned to eliminate duplicates Z: 25 15.283 1.947 0.554 0.363 0.875 0.708 CB 1.365 24 residues pruned to eliminate duplicates Z: 8 10.491 1.671 0.831 0.625 0.857 0.714 CB 1.343 Z: 9 6.971 1.616 0.425 0.610 1.000 0.375 CB 0.964 9 residues pruned to eliminate duplicates Z: 9 3.474 1.554 0.154 0.440 0.750 0.375 CB 0.972 9 residues pruned to eliminate duplicates Z: 7 4.518 1.622 0.253 0.368 0.833 0.667 CA 1.254 Z: 8 5.171 1.662 0.312 0.274 0.857 0.571 CB 1.351 Z: 8 5.723 1.549 0.121 0.562 0.857 0.571 N 1.368 Z: 10 11.234 1.938 0.569 0.605 0.889 0.556 CB 1.254 10 residues pruned to eliminate duplicates Z: 7 10.041 1.899 0.378 0.625 1.000 0.667 CB 1.392 6 residues pruned to eliminate duplicates Z: 9 7.454 1.722 0.289 0.479 0.875 0.750 CB 1.385 Z: 7 2.243 1.324 0.870 0.393 0.667 0.500 CB 0.621 Z: 6 2.334 1.721 0.426 0.667 0.800 0.800 CB 0.456 Z: 11 4.716 1.596 0.302 0.653 0.800 0.600 CB 0.778 Z: 7 3.943 1.566 0.524 0.224 0.833 0.500 N 1.118 Z: 7 5.427 1.576 0.580 0.504 0.833 0.667 CB 1.063 Z: 9 9.856 1.824 0.396 0.710 1.000 0.750 CA 1.131 9 residues pruned to eliminate duplicates Z: 22 32.159 1.962 0.985 0.867 0.952 0.667 CB 1.385 22 residues pruned to eliminate duplicates Z: 7 3.656 1.806 0.085 0.589 0.833 0.833 CB 0.839 Z: 20 17.722 1.861 0.483 0.917 1.000 0.895 CB 1.040 20 residues pruned to eliminate duplicates Z: 15 9.511 1.942 0.086 0.436 0.857 0.571 CB 1.502 15 residues pruned to eliminate duplicates Z: 6 3.823 1.774 0.342 0.400 0.600 0.400 N 1.330 5 residues pruned to eliminate duplicates Z: 8 2.858 1.370 0.535 0.249 0.714 0.571 O 0.961 Z: 20 7.393 1.638 0.444 0.305 0.895 0.579 CB 0.996 20 residues pruned to eliminate duplicates Z: 7 5.419 1.702 0.774 0.548 0.833 0.667 CB 0.839 6 residues pruned to eliminate duplicates Z: 8 5.467 1.887 0.039 0.217 1.000 0.714 CA 1.470 8 residues pruned to eliminate duplicates Z: 8 4.980 1.757 0.257 0.494 0.857 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 9 11.466 2.004 0.425 0.339 1.000 0.375 N 1.693 9 residues pruned to eliminate duplicates Z: 11 3.514 1.456 0.673 0.210 0.700 0.500 CB 0.917 6 1.806 1.408 0.631 0.322 0.600 0.400 CB 0.713 ? 6 1.348 1.597 0.172 0.433 0.600 0.600 CB 0.575 ? Z: 9 12.787 1.878 0.569 0.841 0.875 0.750 CA 1.307 9 residues pruned to eliminate duplicates Z: 8 4.585 1.691 0.395 0.776 0.857 0.714 CB 0.672 6 1.687 1.120 0.404 0.457 0.800 0.600 CB 0.626 ? Z: 10 6.719 1.757 0.396 0.354 0.889 0.667 CB 1.203 9 residues pruned to eliminate duplicates Z: 27 19.608 1.861 0.478 0.514 0.962 0.654 CB 1.434 30 residues pruned to eliminate duplicates Z: 10 11.418 1.693 0.774 0.619 0.778 0.556 CA 1.456 6 1.858 1.525 0.296 0.324 0.800 0.400 CB 0.638 ? Z: 9 5.448 1.551 0.925 0.401 0.625 0.625 O 1.146 9 residues pruned to eliminate duplicates Z: 9 3.447 1.748 0.656 0.404 0.875 0.500 CB 0.532 9 residues pruned to eliminate duplicates Z: 10 10.170 1.623 0.363 0.811 1.000 0.667 CB 1.169 13 residues pruned to eliminate duplicates Z: 8 4.632 1.742 0.025 0.582 1.000 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 14 15.761 1.792 0.746 0.752 1.000 0.615 CB 1.115 14 residues pruned to eliminate duplicates Z: 6 6.836 1.772 0.693 0.579 0.800 0.600 N 1.181 Z: 6 3.177 1.695 -0.018 0.425 0.800 0.800 CB 1.153 Z: 7 9.466 1.920 0.655 0.689 0.833 0.833 CB 1.227 7 residues pruned to eliminate duplicates Z: 9 3.886 1.639 0.527 0.279 0.625 0.375 CB 1.128 Z: 10 7.539 1.718 0.289 0.681 0.889 0.556 CB 1.081 10 residues pruned to eliminate duplicates Z: 9 3.117 1.647 0.087 0.365 0.625 0.375 CB 1.139 Z: 10 3.296 1.735 0.034 0.324 0.667 0.333 N 1.115 5 residues pruned to eliminate duplicates Z: 7 5.716 1.550 0.529 0.541 0.833 0.667 O 1.135 7 residues pruned to eliminate duplicates Z: 21 32.196 2.040 0.732 0.908 0.950 0.850 CB 1.523 21 residues pruned to eliminate duplicates Z: 8 11.469 1.821 0.414 0.601 1.000 0.571 CA 1.529 10 residues pruned to eliminate duplicates Z: 8 4.254 1.384 0.878 0.334 0.714 0.143 CB 1.038 Z: 6 9.574 2.067 0.160 0.653 1.000 1.000 CB 1.550 6 residues pruned to eliminate duplicates Z: 7 6.186 1.379 1.086 0.647 0.833 0.500 CB 0.919 Z: 11 7.750 1.778 0.144 0.613 0.900 0.700 CB 1.203 11 residues pruned to eliminate duplicates Z: 16 10.146 1.681 0.789 0.431 0.800 0.467 CB 1.169 11 residues pruned to eliminate duplicates Z: 16 18.506 1.824 0.640 0.860 0.867 0.800 CB 1.355 16 residues pruned to eliminate duplicates Z: 7 2.750 1.429 0.645 0.348 0.667 0.333 N 0.844 Z: 8 6.333 1.706 0.476 0.469 0.857 0.429 CB 1.145 Z: 24 11.575 1.729 0.466 0.421 0.783 0.609 CB 1.322 24 residues pruned to eliminate duplicates Z: 9 7.875 1.839 0.456 0.496 1.000 0.375 CB 1.044 6 residues pruned to eliminate duplicates Z: 8 2.568 1.586 0.534 0.369 0.714 0.571 CB 0.643 Z: 13 11.021 1.975 0.519 0.493 0.917 0.667 CB 1.165 13 residues pruned to eliminate duplicates Z: 8 3.525 1.616 0.345 0.460 0.857 0.714 CB 0.745 Z: 8 10.081 1.802 0.223 0.738 1.000 0.714 O 1.396 Z: 16 9.300 1.853 0.183 0.451 1.000 0.667 CB 1.152 16 residues pruned to eliminate duplicates Z: 13 9.394 1.742 0.649 0.607 0.833 0.667 CB 1.023 8 residues pruned to eliminate duplicates Z: 20 4.841 1.643 0.479 0.313 0.684 0.474 CB 0.821 5 residues pruned to eliminate duplicates Z: 7 12.020 1.905 0.411 0.777 1.000 0.667 CB 1.430 7 residues pruned to eliminate duplicates Z: 8 11.228 1.840 0.405 0.828 1.000 0.857 CB 1.236 7 residues pruned to eliminate duplicates Z: 6 6.619 1.670 0.525 0.563 0.800 0.600 CB 1.367 Z: 10 9.111 1.891 0.234 0.315 1.000 0.556 CB 1.597 10 residues pruned to eliminate duplicates Z: 6 3.234 1.602 0.789 0.447 0.800 0.400 CB 0.666 5 residues pruned to eliminate duplicates Z: 11 5.517 1.658 0.414 0.311 0.800 0.600 CB 1.147 9 residues pruned to eliminate duplicates Z: 15 9.486 1.795 0.665 0.389 0.857 0.571 CB 1.113 20 residues pruned to eliminate duplicates Z: 6 3.679 1.429 0.584 0.420 0.800 0.400 N 0.987 6 residues pruned to eliminate duplicates Z: 11 12.762 1.814 0.667 0.580 0.900 0.800 CB 1.374 8 residues pruned to eliminate duplicates Z: 8 3.075 1.563 0.404 0.399 0.714 0.571 N 0.824 6 1.036 1.356 0.039 0.300 0.600 0.400 CB 0.685 ? Z: 9 6.592 1.770 0.175 0.590 0.875 0.500 N 1.176 9 residues pruned to eliminate duplicates Z: 16 16.926 1.823 0.792 0.781 0.867 0.667 CB 1.205 16 residues pruned to eliminate duplicates Z: 19 19.339 1.791 0.840 0.884 1.000 0.778 CB 0.999 19 residues pruned to eliminate duplicates Z: 6 2.930 1.569 0.002 0.519 1.000 0.800 CB 0.817 Z: 6 6.734 1.618 0.480 0.663 0.800 0.800 N 1.351 Z: 18 18.944 1.827 0.756 0.829 0.882 0.529 CB 1.221 18 residues pruned to eliminate duplicates Z: 16 24.210 2.016 0.543 0.853 0.933 0.800 CB 1.591 16 residues pruned to eliminate duplicates Z: 20 17.124 1.832 0.629 0.906 1.000 0.789 CB 0.936 20 residues pruned to eliminate duplicates Z: 8 11.515 1.773 0.581 0.851 1.000 1.000 CB 1.150 9 residues pruned to eliminate duplicates Z: 10 8.973 1.841 0.579 0.414 0.778 0.333 CB 1.447 10 residues pruned to eliminate duplicates Z: 7 8.247 1.390 0.791 0.806 1.000 1.000 CA 1.035 Z: 9 3.902 1.490 0.270 0.445 0.875 0.625 CB 0.881 Z: 8 6.977 1.697 0.832 0.312 0.857 0.571 CB 1.219 Z: 6 12.527 1.905 0.534 0.817 1.000 1.000 CB 1.456 6 residues pruned to eliminate duplicates Z: 9 3.886 1.749 0.097 0.347 0.750 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 7 5.307 1.875 0.203 0.587 0.833 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 16 8.229 1.639 0.302 0.400 0.867 0.533 CB 1.276 12 residues pruned to eliminate duplicates Z: 8 8.290 1.725 0.756 0.769 0.857 0.714 CB 0.951 8 residues pruned to eliminate duplicates Z: 24 10.332 1.724 0.294 0.377 0.870 0.565 N 1.266 33 residues pruned to eliminate duplicates Z: 9 11.152 1.879 0.303 0.902 1.000 1.000 CB 1.149 9 residues pruned to eliminate duplicates Z: 10 8.677 1.669 0.693 0.473 0.889 0.444 CB 1.183 Z: 6 2.795 1.183 1.014 0.398 0.600 0.400 O 0.974 Z: 6 2.947 1.545 0.175 0.490 0.800 0.400 CB 0.917 Z: 8 3.701 1.663 0.111 0.410 0.714 0.286 CB 1.164 Z: 14 4.465 1.466 0.533 0.320 0.769 0.385 N 0.874 Z: 20 32.637 2.021 0.814 0.906 1.000 0.947 CB 1.453 20 residues pruned to eliminate duplicates Z: 11 7.799 1.661 0.478 0.383 1.000 0.600 CB 1.138 19 residues pruned to eliminate duplicates Z: 7 4.760 1.659 0.265 0.436 0.833 0.667 O 1.187 7 residues pruned to eliminate duplicates Z: 7 5.504 1.806 0.634 0.486 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 14 11.209 1.744 0.594 0.477 0.923 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 2.488 1.332 0.207 0.240 0.600 0.500 N 1.103 Z: 7 4.976 1.770 0.261 0.439 0.833 0.667 CB 1.162 5 residues pruned to eliminate duplicates Z: 14 19.570 1.852 0.674 0.871 0.923 0.615 CB 1.383 14 residues pruned to eliminate duplicates Z: 8 3.300 1.497 0.909 0.413 0.429 0.286 N 1.116 Z: 7 3.807 1.106 0.554 0.615 1.000 0.500 CB 0.811 7 residues pruned to eliminate duplicates Z: 7 4.263 1.502 0.512 0.262 0.833 0.333 CB 1.207 Z: 11 6.417 1.573 0.549 0.434 0.700 0.400 CB 1.274 11 residues pruned to eliminate duplicates Z: 8 6.734 1.637 0.279 0.562 0.857 0.714 CA 1.335 Z: 23 13.608 1.747 0.566 0.453 0.818 0.591 CB 1.360 27 residues pruned to eliminate duplicates Z: 9 3.703 1.454 0.049 0.552 0.875 0.625 CB 0.933 Z: 6 3.964 1.704 0.557 0.298 0.800 0.400 CB 1.047 Z: 6 2.252 1.293 -0.166 0.415 1.000 0.400 CB 1.021 Z: 9 8.667 1.848 0.318 0.728 0.875 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 7 4.154 1.560 0.252 0.391 0.833 0.500 N 1.169 Z: 6 3.071 1.527 0.542 0.555 0.600 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 7 5.901 1.784 0.355 0.521 0.667 0.333 CB 1.464 7 residues pruned to eliminate duplicates Z: 8 3.371 1.642 0.222 0.332 0.714 0.571 CB 1.069 Z: 10 6.794 1.680 0.305 0.401 0.889 0.778 CB 1.290 10 residues pruned to eliminate duplicates Z: 10 4.234 1.571 0.266 0.473 0.889 0.556 CB 0.821 9 residues pruned to eliminate duplicates Z: 12 11.999 1.764 0.731 0.566 0.818 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 12 2.915 1.405 0.817 0.282 0.545 0.455 CB 0.807 Z: 9 4.246 1.654 0.119 0.387 0.750 0.375 O 1.220 9 residues pruned to eliminate duplicates Z: 7 5.846 1.600 0.408 0.685 0.833 0.833 CB 1.074 Z: 6 3.195 1.401 0.120 0.448 0.800 0.400 CA 1.200 Z: 10 2.897 1.521 0.574 0.216 0.778 0.556 CB 0.724 Z: 11 3.729 1.680 0.567 0.115 0.800 0.300 CB 0.910 Z: 31 14.467 1.949 0.592 0.404 0.767 0.567 CB 1.229 31 residues pruned to eliminate duplicates Z: 18 13.138 1.772 0.452 0.470 0.941 0.706 N 1.357 17 residues pruned to eliminate duplicates Z: 6 3.585 1.674 0.126 0.349 0.800 0.400 CB 1.251 Z: 27 13.335 1.918 0.549 0.397 0.846 0.538 CB 1.159 27 residues pruned to eliminate duplicates Z: 6 2.346 1.062 0.663 0.636 0.600 0.600 N 0.871 Z: 9 6.451 1.894 0.078 0.434 0.875 0.625 CB 1.367 Z: 17 33.576 2.016 1.227 0.864 0.938 0.750 CB 1.462 19 residues pruned to eliminate duplicates Z: 16 18.981 1.904 0.801 0.897 1.000 0.867 CB 1.023 16 residues pruned to eliminate duplicates Z: 9 16.741 1.785 0.810 0.877 1.000 0.875 CB 1.330 20 residues pruned to eliminate duplicates Z: 6 3.831 1.338 0.289 0.497 1.000 0.400 CB 0.997 Z: 11 5.119 1.705 0.423 0.433 0.900 0.500 CB 0.794 11 residues pruned to eliminate duplicates Z: 6 3.903 1.261 0.387 0.701 1.000 0.800 CA 0.831 Z: 9 4.373 1.635 0.206 0.550 0.875 0.500 CB 0.854 9 residues pruned to eliminate duplicates Z: 8 2.933 1.695 0.613 0.847 1.000 0.857 CB 0.301 8 residues pruned to eliminate duplicates Z: 9 6.080 1.671 0.314 0.503 1.000 0.500 CB 0.976 9 residues pruned to eliminate duplicates Z: 6 4.105 1.687 0.733 0.848 1.000 1.000 CB 0.466 Z: 9 5.301 1.741 0.095 0.394 0.750 0.625 CB 1.466 9 residues pruned to eliminate duplicates Z: 12 5.905 1.744 0.198 0.486 0.818 0.636 CB 1.056 13 residues pruned to eliminate duplicates Z: 7 4.301 1.425 0.670 0.734 0.833 0.833 CB 0.717 Z: 8 5.353 1.650 0.494 0.477 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 4.590 1.743 0.550 0.664 0.800 0.600 CB 0.816 6 residues pruned to eliminate duplicates Z: 9 3.771 1.704 0.188 0.223 0.750 0.500 CB 1.215 Z: 6 4.920 1.472 0.501 0.349 1.000 0.400 O 1.173 Z: 18 17.688 1.865 0.778 0.898 0.941 0.706 CB 0.983 18 residues pruned to eliminate duplicates Z: 15 22.182 1.791 1.163 0.830 0.929 0.714 CB 1.239 15 residues pruned to eliminate duplicates Z: 12 4.282 1.434 0.450 0.227 0.727 0.273 CB 1.175 6 residues pruned to eliminate duplicates Z: 13 6.455 1.603 0.431 0.353 0.750 0.500 CB 1.269 11 residues pruned to eliminate duplicates Z: 9 7.388 1.460 0.573 0.560 0.875 0.375 CB 1.226 Z: 8 2.341 1.933 0.557 0.879 1.000 0.857 CB 0.213 8 residues pruned to eliminate duplicates Z: 6 2.300 1.617 0.439 0.162 0.600 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 7 4.322 1.590 0.264 0.386 1.000 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 3.854 1.566 0.122 0.354 0.857 0.286 CB 1.133 8 residues pruned to eliminate duplicates Z: 27 22.635 1.965 0.436 0.605 0.962 0.769 CB 1.481 27 residues pruned to eliminate duplicates Z: 13 5.930 1.824 0.468 0.333 0.750 0.583 CB 1.023 13 residues pruned to eliminate duplicates Z: 11 7.151 1.684 0.623 0.446 0.700 0.400 CB 1.249 9 residues pruned to eliminate duplicates Z: 10 5.294 1.694 0.514 0.355 0.667 0.333 CB 1.208 Z: 7 2.347 1.329 0.611 0.304 0.667 0.500 CB 0.835 Z: 6 5.375 1.319 0.676 0.735 1.000 1.000 N 0.880 Z: 8 3.891 1.179 0.215 0.501 1.000 0.571 CB 1.026 Z: 7 2.772 1.569 0.427 0.250 0.500 0.333 CB 1.348 8 1.850 1.416 0.013 0.214 0.714 0.571 N 0.956 ? Z: 12 7.891 1.803 0.430 0.517 0.909 0.455 CB 0.998 12 residues pruned to eliminate duplicates Z: 7 7.794 1.700 0.309 0.724 0.833 0.667 CA 1.402 6 residues pruned to eliminate duplicates Z: 6 3.289 1.544 0.400 0.357 0.800 0.600 CB 0.993 Z: 9 8.806 1.853 0.162 0.678 0.875 0.875 CB 1.402 10 residues pruned to eliminate duplicates Z: 15 7.875 1.696 0.621 0.373 0.714 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 6 4.913 1.656 0.468 0.484 0.800 0.600 CB 1.149 5 residues pruned to eliminate duplicates Z: 6 4.808 1.233 1.348 0.783 0.800 0.600 N 0.724 Z: 8 4.811 1.644 0.460 0.616 0.857 0.714 CB 0.792 8 residues pruned to eliminate duplicates Z: 6 5.613 1.763 0.248 0.713 0.800 0.800 CB 1.175 Z: 9 6.446 1.525 0.587 0.597 1.000 0.750 CB 0.859 Z: 6 3.738 1.643 0.205 0.667 1.000 0.400 CB 0.724 6 residues pruned to eliminate duplicates Z: 7 3.739 1.319 0.433 0.497 1.000 0.333 CA 0.810 Z: 9 3.964 1.684 0.312 0.450 0.875 0.625 CB 0.763 9 residues pruned to eliminate duplicates Z: 7 2.298 1.377 0.950 0.273 0.667 0.333 N 0.678 Z: 7 8.401 1.685 0.728 0.532 1.000 0.500 CA 1.141 Z: 10 5.474 1.444 0.659 0.650 1.000 0.778 CB 0.662 Z: 8 8.330 1.721 0.337 0.651 1.000 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 6 2.213 1.335 0.249 0.637 0.800 0.400 CB 0.652 Z: 11 4.297 1.655 0.199 0.263 0.900 0.500 CB 0.997 11 residues pruned to eliminate duplicates 6 1.237 1.426 0.535 0.431 0.800 0.600 CB 0.340 ? Z: 11 4.074 1.490 0.324 0.363 0.800 0.500 CB 0.946 5 residues pruned to eliminate duplicates 6 1.125 1.308 0.658 0.289 0.400 0.400 N 0.736 ? Z: 6 3.100 1.211 0.445 0.475 0.800 0.800 O 1.016 6 1.871 1.223 0.507 0.291 0.600 0.400 O 0.957 ? Using tripeptides from previous cycle as seeds Z: 10 2.144 1.563 0.241 0.313 0.667 0.333 CB 0.680 Z: 7 9.599 1.731 0.527 0.544 1.000 0.333 N 1.421 7 residues pruned to eliminate duplicates Z: 12 8.970 1.847 0.391 0.509 0.818 0.545 CB 1.275 12 residues pruned to eliminate duplicates Z: 12 10.014 1.854 0.570 0.453 0.909 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 12 10.353 1.815 0.740 0.507 0.818 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 12 10.305 1.884 0.419 0.536 0.909 0.455 CB 1.234 13 residues pruned to eliminate duplicates Z: 6 2.393 1.840 0.335 0.112 0.800 0.400 CB 0.890 6 residues pruned to eliminate duplicates Z: 13 13.040 1.981 0.547 0.444 0.833 0.583 CA 1.561 13 residues pruned to eliminate duplicates Z: 22 15.596 1.885 0.635 0.380 0.857 0.476 CB 1.465 22 residues pruned to eliminate duplicates Z: 18 12.212 1.897 0.522 0.362 0.765 0.588 N 1.555 18 residues pruned to eliminate duplicates Z: 26 17.315 1.904 0.729 0.410 0.800 0.600 CB 1.445 27 residues pruned to eliminate duplicates Z: 6 3.358 1.646 0.587 0.283 0.800 0.400 CA 0.918 6 residues pruned to eliminate duplicates Z: 24 13.571 1.946 0.375 0.335 0.870 0.435 CB 1.457 24 residues pruned to eliminate duplicates Z: 13 5.734 1.706 0.307 0.440 0.917 0.583 CB 0.862 11 residues pruned to eliminate duplicates Z: 7 5.245 1.430 0.909 0.448 0.833 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 7 6.309 1.524 0.908 0.562 0.833 0.333 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 5.734 1.412 0.749 0.521 0.857 0.429 N 1.003 6 residues pruned to eliminate duplicates Z: 6 4.526 1.784 0.717 0.257 0.600 0.400 N 1.455 Z: 8 4.220 1.412 0.272 0.356 1.000 0.286 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 3.089 1.966 -0.042 0.219 0.800 0.200 CB 1.275 6 residues pruned to eliminate duplicates Z: 9 2.531 1.723 0.125 0.240 0.625 0.375 CB 0.998 10 residues pruned to eliminate duplicates Z: 7 4.104 1.424 0.412 0.316 0.833 0.667 CA 1.226 7 residues pruned to eliminate duplicates Z: 8 7.166 1.501 0.888 0.464 0.857 0.714 CA 1.157 6 1.116 0.948 0.434 0.298 1.000 0.400 CA 0.460 ? Z: 14 10.687 1.609 0.440 0.724 0.923 0.615 N 1.133 9 residues pruned to eliminate duplicates Z: 11 12.616 1.724 0.954 0.595 0.900 0.700 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 9.652 1.707 0.478 0.844 0.875 0.875 CB 1.149 9 residues pruned to eliminate duplicates Z: 26 16.602 1.815 0.497 0.708 0.840 0.640 CB 1.204 28 residues pruned to eliminate duplicates Z: 11 10.035 1.709 0.363 0.889 1.000 0.800 CB 0.980 9 residues pruned to eliminate duplicates Z: 9 7.894 1.716 0.060 0.904 1.000 0.875 CB 1.092 9 residues pruned to eliminate duplicates Z: 14 11.741 1.620 0.739 0.634 0.923 0.538 N 1.104 17 residues pruned to eliminate duplicates Z: 7 4.481 1.427 0.916 0.352 0.833 0.333 CB 0.942 7 residues pruned to eliminate duplicates Z: 14 9.845 1.757 0.522 0.375 0.923 0.538 CB 1.264 20 residues pruned to eliminate duplicates Z: 7 3.928 1.496 0.486 0.446 0.667 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 23 7.874 1.669 0.517 0.218 0.773 0.273 CB 1.196 21 residues pruned to eliminate duplicates Z: 6 2.374 1.440 0.054 0.467 0.800 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 11 4.737 1.807 0.343 0.332 0.600 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 7 6.018 1.852 -0.142 0.727 1.000 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 2.858 1.385 0.577 0.136 0.800 0.200 CB 1.151 Z: 7 3.069 1.308 0.642 0.339 0.833 0.500 N 0.835 Z: 7 4.265 1.417 1.264 0.313 0.667 0.333 CA 1.002 Z: 6 3.034 1.281 0.621 0.288 1.000 0.400 CA 0.829 Z: 7 4.628 1.550 0.366 0.413 0.833 0.333 N 1.173 Z: 26 21.530 1.700 0.606 0.762 0.960 0.800 CB 1.302 26 residues pruned to eliminate duplicates Z: 26 12.691 1.828 0.460 0.387 0.760 0.520 CB 1.411 26 residues pruned to eliminate duplicates Z: 24 12.868 1.834 0.252 0.527 0.913 0.783 CB 1.247 24 residues pruned to eliminate duplicates Z: 27 18.034 1.855 0.202 0.714 1.000 0.769 CB 1.306 43 residues pruned to eliminate duplicates Z: 31 14.600 1.845 0.297 0.481 0.900 0.667 CB 1.262 31 residues pruned to eliminate duplicates Z: 19 11.687 1.957 0.001 0.542 0.944 0.722 CB 1.429 19 residues pruned to eliminate duplicates Z: 26 13.419 1.784 0.342 0.495 0.880 0.640 CB 1.280 26 residues pruned to eliminate duplicates Z: 17 13.089 1.928 0.479 0.616 0.812 0.688 CB 1.265 17 residues pruned to eliminate duplicates Z: 14 17.582 1.968 0.657 0.731 0.923 0.846 CB 1.316 14 residues pruned to eliminate duplicates Z: 13 23.910 2.035 0.735 0.802 1.000 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 13 20.506 1.989 0.564 0.800 1.000 0.917 CB 1.463 13 residues pruned to eliminate duplicates Z: 13 19.457 1.968 0.665 0.818 1.000 1.000 CB 1.300 13 residues pruned to eliminate duplicates Z: 14 18.983 1.935 0.738 0.753 1.000 0.846 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 18.811 1.982 0.512 0.809 1.000 0.909 CB 1.446 12 residues pruned to eliminate duplicates Z: 14 14.348 1.960 0.391 0.783 0.923 0.923 CB 1.233 14 residues pruned to eliminate duplicates Z: 12 20.702 2.029 0.658 0.918 1.000 1.000 CB 1.309 12 residues pruned to eliminate duplicates Z: 14 15.503 1.952 0.495 0.786 0.923 0.923 CB 1.241 14 residues pruned to eliminate duplicates Z: 18 17.029 1.733 0.678 0.772 0.882 0.882 CB 1.266 18 residues pruned to eliminate duplicates Z: 15 25.729 1.875 0.984 0.849 0.929 0.714 CB 1.475 15 residues pruned to eliminate duplicates Z: 6 3.329 1.797 0.512 0.259 0.600 0.400 O 1.202 6 residues pruned to eliminate duplicates Z: 7 4.894 1.795 0.554 0.224 0.833 0.167 CB 1.187 6 residues pruned to eliminate duplicates Z: 7 3.535 1.494 0.113 0.533 0.833 0.333 CB 1.008 7 residues pruned to eliminate duplicates Z: 10 5.090 1.688 0.182 0.295 0.889 0.333 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 4.113 1.451 0.509 0.316 1.000 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 21 29.905 1.976 0.628 0.891 1.000 0.800 CB 1.494 21 residues pruned to eliminate duplicates Z: 25 24.166 2.073 0.463 0.649 0.917 0.792 CB 1.545 25 residues pruned to eliminate duplicates Z: 30 31.639 2.054 0.441 0.778 1.000 0.793 CB 1.552 30 residues pruned to eliminate duplicates Z: 32 25.644 2.009 0.366 0.743 0.935 0.742 CB 1.443 32 residues pruned to eliminate duplicates Z: 32 26.107 2.004 0.447 0.710 0.935 0.677 CB 1.428 29 residues pruned to eliminate duplicates Z: 22 29.320 2.000 0.502 0.879 0.952 0.714 CB 1.622 22 residues pruned to eliminate duplicates Z: 19 26.037 2.076 0.438 0.853 0.944 0.833 CB 1.609 19 residues pruned to eliminate duplicates Z: 16 22.389 2.148 0.249 0.915 0.933 0.800 CB 1.632 16 residues pruned to eliminate duplicates Z: 23 20.366 1.959 0.357 0.679 0.955 0.727 CB 1.450 23 residues pruned to eliminate duplicates Z: 19 22.413 2.072 0.447 0.728 0.889 0.889 CB 1.614 19 residues pruned to eliminate duplicates Z: 19 22.028 2.035 0.414 0.824 0.889 0.833 CB 1.532 19 residues pruned to eliminate duplicates Z: 20 22.783 1.978 0.628 0.738 0.895 0.684 CB 1.465 20 residues pruned to eliminate duplicates Z: 18 27.017 2.060 0.636 0.847 0.941 0.824 CB 1.534 18 residues pruned to eliminate duplicates Z: 18 29.335 1.980 0.768 0.837 1.000 0.765 CB 1.519 18 residues pruned to eliminate duplicates Z: 19 37.304 2.140 0.652 0.949 1.000 1.000 CB 1.717 19 residues pruned to eliminate duplicates Z: 31 31.783 2.005 0.665 0.771 1.000 0.867 CB 1.367 31 residues pruned to eliminate duplicates Z: 17 29.420 2.096 0.766 0.896 0.938 0.875 CB 1.518 18 residues pruned to eliminate duplicates Z: 6 4.779 1.492 0.614 0.641 1.000 1.000 CB 0.778 6 residues pruned to eliminate duplicates Z: 12 8.388 1.804 0.361 0.490 0.818 0.545 CB 1.272 12 residues pruned to eliminate duplicates 7 1.591 1.415 0.274 0.328 0.833 0.667 CB 0.522 ? Z: 12 11.063 1.817 0.572 0.453 0.909 0.636 CB 1.347 12 residues pruned to eliminate duplicates Z: 17 8.730 1.639 0.668 0.371 0.750 0.500 CB 1.222 17 residues pruned to eliminate duplicates Z: 12 10.664 1.724 0.719 0.504 0.818 0.727 CB 1.321 12 residues pruned to eliminate duplicates Z: 8 4.943 1.955 0.360 0.424 0.857 0.571 CB 0.887 8 residues pruned to eliminate duplicates Z: 7 6.931 1.971 0.526 0.498 0.833 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 11 4.419 1.614 0.225 0.525 0.800 0.100 CB 0.861 Z: 10 12.314 1.753 0.521 0.819 1.000 0.778 CA 1.167 10 residues pruned to eliminate duplicates Z: 9 9.485 1.861 0.345 0.654 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 7.574 1.793 0.266 0.551 1.000 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 10 6.014 1.815 -0.156 0.678 0.889 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 13 7.787 1.677 0.469 0.395 0.750 0.250 CB 1.359 13 residues pruned to eliminate duplicates Z: 9 12.496 1.968 0.611 0.607 1.000 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 23 12.435 1.892 0.804 0.548 0.682 0.364 CB 1.087 23 residues pruned to eliminate duplicates Z: 9 3.395 1.776 0.018 0.362 0.875 0.500 CB 0.881 9 residues pruned to eliminate duplicates Z: 9 5.635 1.809 0.361 0.447 0.875 0.875 CB 0.976 9 residues pruned to eliminate duplicates Z: 7 2.683 1.409 0.684 0.283 0.667 0.167 N 0.884 7 residues pruned to eliminate duplicates Z: 11 4.741 1.693 0.171 0.390 0.900 0.700 CB 0.944 11 residues pruned to eliminate duplicates Z: 17 10.120 1.774 0.322 0.444 0.875 0.500 N 1.306 24 residues pruned to eliminate duplicates Z: 6 3.220 1.326 0.714 0.440 0.800 0.400 CB 0.842 6 residues pruned to eliminate duplicates Z: 15 9.680 1.727 0.488 0.483 0.857 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 9 10.513 1.780 0.724 0.614 1.000 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 17 8.538 1.776 0.316 0.447 0.938 0.562 CB 1.029 17 residues pruned to eliminate duplicates Z: 11 9.802 1.668 0.433 0.497 1.000 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 16 9.024 1.795 0.419 0.471 0.800 0.533 CB 1.178 16 residues pruned to eliminate duplicates Z: 9 6.343 1.779 -0.061 0.654 1.000 0.625 CB 1.164 8 residues pruned to eliminate duplicates Z: 19 16.293 1.857 0.361 0.885 0.944 0.889 CB 1.162 19 residues pruned to eliminate duplicates Z: 11 11.728 1.940 0.281 0.759 1.000 1.000 CB 1.185 11 residues pruned to eliminate duplicates Z: 12 11.075 1.918 0.384 0.705 0.909 0.727 CB 1.148 12 residues pruned to eliminate duplicates Z: 19 16.514 1.858 0.275 0.913 1.000 0.833 CB 1.162 19 residues pruned to eliminate duplicates Z: 21 16.351 1.781 0.451 0.826 0.950 0.950 CB 1.123 21 residues pruned to eliminate duplicates Z: 11 11.347 1.975 0.375 0.709 0.900 0.700 CB 1.215 11 residues pruned to eliminate duplicates Z: 19 11.273 1.817 0.347 0.566 0.833 0.722 CB 1.222 19 residues pruned to eliminate duplicates Z: 22 15.461 1.792 0.495 0.844 0.905 0.667 CB 1.035 22 residues pruned to eliminate duplicates Z: 18 17.016 1.943 0.391 0.868 0.941 0.882 CB 1.186 18 residues pruned to eliminate duplicates Z: 16 17.574 1.980 0.464 0.859 1.000 0.933 CB 1.152 16 residues pruned to eliminate duplicates Z: 17 17.036 1.895 0.578 0.777 0.938 0.812 CB 1.190 17 residues pruned to eliminate duplicates Z: 19 9.042 1.655 0.290 0.458 0.833 0.611 CB 1.249 22 residues pruned to eliminate duplicates Z: 18 19.030 1.868 0.613 0.917 1.000 0.824 CB 1.081 26 residues pruned to eliminate duplicates Z: 19 16.185 1.860 0.641 0.882 0.944 0.667 CB 0.957 19 residues pruned to eliminate duplicates Z: 18 16.554 1.869 0.828 0.834 0.941 0.765 CB 0.936 18 residues pruned to eliminate duplicates Z: 11 11.291 1.701 0.264 0.754 1.000 0.400 CB 1.324 10 residues pruned to eliminate duplicates Z: 16 21.816 1.861 0.777 0.884 1.000 0.733 CB 1.230 20 residues pruned to eliminate duplicates Z: 6 2.579 1.354 0.600 0.341 0.800 0.400 CB 0.792 Z: 7 6.714 1.792 0.427 0.494 1.000 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 23 17.025 1.950 0.610 0.366 0.955 0.636 CB 1.398 23 residues pruned to eliminate duplicates Z: 14 11.658 1.978 0.436 0.400 1.000 0.538 CB 1.264 14 residues pruned to eliminate duplicates Z: 28 17.046 1.929 0.579 0.408 0.852 0.556 CB 1.392 28 residues pruned to eliminate duplicates Z: 24 17.549 1.981 0.578 0.430 0.870 0.696 CB 1.447 24 residues pruned to eliminate duplicates Z: 26 17.574 1.891 0.516 0.424 0.880 0.640 CB 1.507 26 residues pruned to eliminate duplicates Z: 26 16.210 1.866 0.511 0.412 0.920 0.600 CB 1.370 26 residues pruned to eliminate duplicates Z: 40 22.355 1.936 0.629 0.421 0.846 0.538 CB 1.456 40 residues pruned to eliminate duplicates Z: 39 17.435 1.958 0.491 0.382 0.816 0.658 CB 1.347 39 residues pruned to eliminate duplicates Z: 50 25.545 1.959 0.460 0.522 0.898 0.633 CB 1.390 50 residues pruned to eliminate duplicates Z: 24 15.744 1.937 0.398 0.428 0.913 0.652 CB 1.431 24 residues pruned to eliminate duplicates Z: 22 17.590 2.022 0.505 0.434 0.905 0.714 CB 1.493 22 residues pruned to eliminate duplicates Z: 24 18.003 1.910 0.517 0.444 0.913 0.565 CB 1.503 24 residues pruned to eliminate duplicates Z: 41 18.828 1.932 0.547 0.398 0.825 0.600 CB 1.345 41 residues pruned to eliminate duplicates Z: 52 26.977 1.963 0.405 0.539 0.902 0.667 CB 1.461 52 residues pruned to eliminate duplicates Z: 48 23.818 1.986 0.386 0.507 0.915 0.660 CB 1.370 48 residues pruned to eliminate duplicates Z: 19 8.313 1.905 0.227 0.368 0.778 0.444 CB 1.243 19 residues pruned to eliminate duplicates Z: 15 11.798 1.906 0.351 0.425 0.857 0.500 CB 1.545 15 residues pruned to eliminate duplicates Z: 11 9.532 1.958 0.166 0.378 1.000 0.700 CB 1.504 11 residues pruned to eliminate duplicates Z: 30 29.595 2.028 0.383 0.716 1.000 0.724 CB 1.610 30 residues pruned to eliminate duplicates Z: 33 16.090 1.934 0.345 0.383 0.875 0.594 CB 1.416 33 residues pruned to eliminate duplicates Z: 24 17.359 1.930 0.494 0.515 0.870 0.609 CB 1.422 24 residues pruned to eliminate duplicates Z: 6 6.351 1.688 0.096 0.774 1.000 0.800 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 2.704 1.583 -0.163 0.708 1.000 1.000 CB 0.756 6 residues pruned to eliminate duplicates Z: 7 4.193 1.675 0.105 0.502 1.000 0.500 CB 0.923 7 residues pruned to eliminate duplicates Z: 12 4.864 1.718 0.557 0.251 0.636 0.364 CB 1.147 12 residues pruned to eliminate duplicates Z: 11 7.933 1.779 0.527 0.314 0.800 0.600 CB 1.418 14 residues pruned to eliminate duplicates Z: 9 12.651 1.869 0.405 0.916 1.000 1.000 CA 1.203 9 residues pruned to eliminate duplicates Z: 10 11.139 1.886 0.519 0.762 0.889 0.778 CB 1.155 10 residues pruned to eliminate duplicates Z: 12 11.552 1.772 0.436 0.705 1.000 0.818 CB 1.135 12 residues pruned to eliminate duplicates Z: 11 11.658 1.864 0.301 0.800 0.900 0.700 CB 1.299 10 residues pruned to eliminate duplicates Z: 9 12.054 1.880 0.415 0.876 0.875 0.250 CB 1.331 9 residues pruned to eliminate duplicates Z: 11 11.260 1.877 0.597 0.677 0.800 0.600 CB 1.262 11 residues pruned to eliminate duplicates Z: 11 12.336 1.875 0.485 0.721 0.900 0.600 CB 1.275 11 residues pruned to eliminate duplicates Z: 9 12.212 1.856 0.551 0.901 0.875 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 8.075 1.721 0.684 0.464 0.857 0.714 CB 1.275 17 residues pruned to eliminate duplicates Z: 19 25.192 1.977 0.505 0.903 1.000 0.889 CB 1.423 19 residues pruned to eliminate duplicates Z: 39 26.699 1.925 0.721 0.585 0.895 0.632 CB 1.346 39 residues pruned to eliminate duplicates Z: 22 12.012 1.860 0.669 0.302 0.762 0.381 N 1.382 22 residues pruned to eliminate duplicates Z: 21 26.829 2.025 0.728 0.550 1.000 0.550 N 1.634 21 residues pruned to eliminate duplicates Z: 23 31.647 2.042 1.058 0.619 0.909 0.636 CB 1.578 23 residues pruned to eliminate duplicates Z: 25 26.165 2.027 0.807 0.611 0.792 0.750 CB 1.659 25 residues pruned to eliminate duplicates Z: 34 33.403 2.004 0.853 0.653 0.939 0.727 CB 1.446 40 residues pruned to eliminate duplicates Z: 22 31.197 1.962 0.759 0.915 1.000 0.857 CB 1.394 22 residues pruned to eliminate duplicates Z: 32 35.172 2.026 0.735 0.701 0.968 0.774 CB 1.546 32 residues pruned to eliminate duplicates Z: 21 27.322 2.010 0.792 0.656 0.950 0.650 CB 1.546 21 residues pruned to eliminate duplicates Z: 33 29.062 2.015 0.598 0.649 0.906 0.750 CB 1.532 33 residues pruned to eliminate duplicates Z: 36 30.603 1.996 0.816 0.649 0.857 0.686 CB 1.449 36 residues pruned to eliminate duplicates Z: 38 32.377 2.013 0.731 0.656 0.919 0.730 CB 1.439 38 residues pruned to eliminate duplicates Z: 43 32.402 1.979 0.707 0.606 0.905 0.690 CB 1.479 43 residues pruned to eliminate duplicates Z: 34 35.264 1.991 0.932 0.664 0.909 0.727 CB 1.508 34 residues pruned to eliminate duplicates Z: 36 35.352 1.955 0.953 0.669 0.886 0.714 CB 1.512 36 residues pruned to eliminate duplicates Z: 33 39.580 2.021 0.897 0.709 0.938 0.750 CB 1.610 34 residues pruned to eliminate duplicates Z: 21 31.089 1.914 1.147 0.854 0.900 0.850 CB 1.388 21 residues pruned to eliminate duplicates Z: 7 4.784 1.847 0.353 0.401 0.667 0.500 CB 1.301 Z: 6 4.193 1.627 0.336 0.394 0.800 0.400 O 1.207 6 residues pruned to eliminate duplicates Z: 9 3.571 1.378 0.163 0.548 0.875 0.125 CB 0.859 9 residues pruned to eliminate duplicates Z: 10 9.519 1.770 0.572 0.434 0.889 0.667 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 5.086 1.379 0.379 0.480 1.000 0.625 O 0.965 9 residues pruned to eliminate duplicates Z: 14 9.347 1.855 0.478 0.469 0.769 0.462 N 1.268 14 residues pruned to eliminate duplicates Z: 17 10.343 1.704 0.684 0.442 0.812 0.625 N 1.178 17 residues pruned to eliminate duplicates Z: 40 15.025 1.816 0.430 0.323 0.821 0.513 CB 1.372 40 residues pruned to eliminate duplicates Z: 19 7.960 1.707 0.251 0.306 0.944 0.556 CB 1.154 19 residues pruned to eliminate duplicates Z: 19 12.232 1.804 0.419 0.405 0.833 0.556 N 1.494 19 residues pruned to eliminate duplicates Z: 6 2.840 1.363 0.376 0.383 1.000 0.800 O 0.767 6 residues pruned to eliminate duplicates Z: 15 9.212 1.678 0.410 0.461 0.786 0.643 CB 1.379 15 residues pruned to eliminate duplicates Z: 22 14.749 1.731 0.591 0.429 0.905 0.619 CB 1.390 22 residues pruned to eliminate duplicates Z: 20 11.672 1.836 0.327 0.416 0.789 0.579 N 1.520 20 residues pruned to eliminate duplicates 494 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 7 E: 11 F: 10 G: 10 H: 9 I: 14 J: 11 K: 7 L: 6 M: 7 N: 6 O: 25 P: 6 Q: 7 R: 9 S: 7 T: 6 U: 11 V: 13 W: 6 X: 17 Y: 6 Z: 10 Z: 58 Z: 18 Z: 9 Z: 18 Z: 9 Z: 10 Z: 8 Z: 42 Z: 64 Z: 14 CC for partial structure against native data = 24.87 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.679, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3387 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 772 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 29.058 1.990 0.535 0.906 1.000 1.000 CB 1.595 B: 13 8.457 1.889 0.713 0.365 0.833 0.583 CB 1.046 C: 54 27.416 2.003 0.421 0.568 0.906 0.660 CB 1.368 23 residues pruned to eliminate duplicates D: 20 31.624 2.050 0.538 0.887 1.000 0.895 CB 1.660 19 residues pruned to eliminate duplicates E: 8 8.660 2.037 0.489 0.540 0.714 0.571 CB 1.454 F: 10 19.273 2.158 0.378 0.890 1.000 0.778 CB 1.554 G: 11 19.283 1.894 0.660 0.857 1.000 0.700 CB 1.429 H: 9 19.869 2.066 0.816 0.784 0.875 0.625 N 1.666 9 residues pruned to eliminate duplicates I: 7 5.160 1.614 0.829 0.477 0.667 0.667 O 1.096 J: 21 26.897 2.042 0.579 0.886 1.000 0.850 CB 1.346 10 residues pruned to eliminate duplicates K: 17 20.257 1.965 0.421 0.943 1.000 1.000 CB 1.257 L: 9 16.634 2.031 0.682 0.633 1.000 0.500 CB 1.520 9 residues pruned to eliminate duplicates M: 19 20.248 1.761 0.686 0.835 0.889 0.722 CB 1.354 N: 27 25.029 1.972 0.722 0.559 0.923 0.731 CB 1.479 27 residues pruned to eliminate duplicates O: 29 11.890 1.944 0.358 0.376 0.821 0.500 CB 1.183 26 residues pruned to eliminate duplicates P: 18 20.400 1.915 0.461 0.902 1.000 0.765 CB 1.261 17 residues pruned to eliminate duplicates Q: 8 12.120 2.003 0.352 0.622 1.000 0.714 CB 1.508 R: 18 28.474 1.994 0.843 0.898 0.941 0.588 CB 1.428 17 residues pruned to eliminate duplicates S: 7 12.249 2.035 0.742 0.866 0.667 0.667 CB 1.548 7 residues pruned to eliminate duplicates T: 18 21.795 1.998 0.734 0.827 0.941 0.824 CB 1.221 18 residues pruned to eliminate duplicates U: 8 5.311 1.840 0.136 0.351 1.000 0.571 CB 1.129 V: 18 22.859 2.014 0.445 0.823 1.000 0.824 CB 1.439 18 residues pruned to eliminate duplicates W: 11 18.550 1.890 0.675 0.893 1.000 1.000 CB 1.331 11 residues pruned to eliminate duplicates X: 27 13.545 2.025 0.361 0.298 0.846 0.462 CB 1.428 15 residues pruned to eliminate duplicates Y: 21 29.259 2.069 0.951 0.836 0.950 0.600 CB 1.277 21 residues pruned to eliminate duplicates Z: 6 6.943 1.933 0.165 0.479 1.000 0.800 CB 1.409 6 residues pruned to eliminate duplicates Z: 9 10.486 1.804 0.608 0.565 0.875 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 22 32.585 1.982 0.776 0.874 0.952 0.714 CB 1.544 21 residues pruned to eliminate duplicates Z: 11 7.408 1.837 0.121 0.377 1.000 0.600 CB 1.297 Z: 10 3.776 1.581 0.477 0.304 0.667 0.444 CB 1.006 Z: 18 16.276 1.821 0.437 0.928 1.000 0.882 CB 1.057 18 residues pruned to eliminate duplicates Z: 6 2.772 1.920 0.104 0.566 1.000 0.600 CB 0.549 Z: 7 6.169 1.673 0.474 0.533 0.833 0.833 O 1.187 Z: 9 7.562 1.993 0.799 0.833 0.875 0.750 CB 0.640 Z: 20 24.902 1.837 0.624 0.927 1.000 0.789 CB 1.342 19 residues pruned to eliminate duplicates Z: 22 30.875 1.986 0.840 0.877 1.000 0.714 CB 1.338 22 residues pruned to eliminate duplicates Z: 20 28.300 2.063 0.347 0.926 1.000 0.947 CB 1.639 20 residues pruned to eliminate duplicates Z: 19 24.575 1.916 0.591 0.901 0.944 0.778 CB 1.437 19 residues pruned to eliminate duplicates Z: 19 24.052 1.839 0.547 0.880 1.000 0.722 CB 1.444 18 residues pruned to eliminate duplicates Z: 9 12.449 1.832 0.520 0.675 0.875 0.750 N 1.536 7 residues pruned to eliminate duplicates Z: 9 14.485 1.723 0.778 0.824 0.875 0.750 CA 1.444 Z: 10 11.517 1.975 0.720 0.523 1.000 0.667 CB 1.104 Z: 19 24.925 1.893 0.751 0.902 1.000 0.778 CB 1.264 19 residues pruned to eliminate duplicates Z: 21 29.312 2.053 0.754 0.893 1.000 0.650 CB 1.306 21 residues pruned to eliminate duplicates Z: 20 9.565 1.811 0.800 0.410 0.684 0.316 CB 1.081 Z: 11 4.566 1.893 0.667 0.869 1.000 1.000 CB 0.334 8 residues pruned to eliminate duplicates Z: 16 23.449 1.993 0.699 0.909 0.933 0.800 CB 1.360 17 residues pruned to eliminate duplicates Z: 21 27.549 1.858 0.725 0.908 1.000 0.800 CB 1.365 20 residues pruned to eliminate duplicates Z: 11 6.493 1.936 0.657 0.415 0.600 0.600 N 1.165 11 residues pruned to eliminate duplicates Z: 20 26.535 1.829 0.700 0.884 1.000 0.842 CB 1.415 20 residues pruned to eliminate duplicates Z: 21 31.250 2.040 0.489 0.902 1.000 0.900 CB 1.641 21 residues pruned to eliminate duplicates Z: 18 18.871 1.899 0.439 0.903 1.000 0.941 CB 1.194 18 residues pruned to eliminate duplicates Z: 21 29.988 2.047 0.542 0.866 1.000 0.650 CB 1.555 21 residues pruned to eliminate duplicates 6 1.860 1.804 0.094 0.463 0.600 0.600 CB 0.730 ? Z: 24 13.251 1.951 0.485 0.405 0.826 0.478 N 1.275 27 residues pruned to eliminate duplicates 6 1.977 1.407 0.260 0.385 0.800 0.400 CB 0.705 ? Z: 21 33.280 2.079 0.823 0.911 1.000 0.850 CB 1.391 21 residues pruned to eliminate duplicates Z: 16 14.663 1.996 0.561 0.462 0.867 0.667 CB 1.458 16 residues pruned to eliminate duplicates Z: 13 29.961 2.165 0.725 0.887 1.000 0.833 CB 1.669 13 residues pruned to eliminate duplicates Z: 16 5.829 1.799 0.322 0.405 0.800 0.333 CB 0.874 16 residues pruned to eliminate duplicates Z: 11 13.988 1.960 0.677 0.503 1.000 0.800 CB 1.342 10 residues pruned to eliminate duplicates Z: 7 12.289 1.837 0.385 0.810 1.000 0.833 CA 1.506 Z: 8 4.045 1.830 0.061 0.398 1.000 0.714 CB 0.877 6 residues pruned to eliminate duplicates Z: 9 13.206 1.703 0.561 0.854 0.875 0.750 N 1.482 9 residues pruned to eliminate duplicates Z: 8 5.773 1.771 -0.131 0.668 1.000 0.714 CB 1.214 Z: 25 11.081 1.728 0.383 0.448 0.833 0.625 N 1.199 Z: 7 5.061 1.778 0.224 0.646 0.833 0.833 CB 0.994 Z: 9 13.747 1.745 0.581 0.833 1.000 0.875 CB 1.322 9 residues pruned to eliminate duplicates Z: 14 10.585 1.854 0.268 0.486 0.923 0.538 CB 1.372 Z: 19 19.757 2.072 0.649 0.500 0.889 0.667 CB 1.532 19 residues pruned to eliminate duplicates Z: 15 16.542 1.930 0.558 0.790 0.786 0.786 CB 1.451 15 residues pruned to eliminate duplicates Z: 7 4.727 1.897 -0.150 0.574 0.833 0.500 N 1.338 Z: 22 26.120 1.781 0.669 0.894 1.000 0.762 CB 1.376 22 residues pruned to eliminate duplicates Z: 25 14.626 1.729 0.426 0.526 0.917 0.667 CB 1.287 17 residues pruned to eliminate duplicates Z: 11 6.447 1.690 0.780 0.413 0.600 0.500 CB 1.237 Z: 6 5.239 1.672 0.704 0.634 0.800 0.600 N 0.907 Z: 6 3.876 1.508 0.489 0.369 0.800 0.400 CB 1.110 Z: 21 37.713 2.041 1.048 0.856 0.950 0.650 CB 1.566 21 residues pruned to eliminate duplicates Z: 9 3.282 1.617 0.229 0.335 0.750 0.500 CB 0.933 Z: 8 10.094 1.909 0.253 0.727 1.000 0.857 N 1.300 7 residues pruned to eliminate duplicates Z: 8 8.115 1.865 0.401 0.534 1.000 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 20 27.156 2.070 0.522 0.914 1.000 0.842 CB 1.398 20 residues pruned to eliminate duplicates Z: 10 5.200 1.841 0.216 0.376 0.889 0.444 CB 0.995 Z: 9 7.044 1.788 0.279 0.609 0.875 0.625 CB 1.122 Z: 6 4.251 1.756 0.404 0.537 0.800 0.600 CB 0.929 Z: 20 10.976 1.818 0.192 0.449 0.947 0.579 CB 1.293 18 residues pruned to eliminate duplicates Z: 10 4.622 1.664 0.100 0.298 0.889 0.444 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 5.275 1.907 -0.171 0.651 1.000 1.000 CB 1.295 Z: 7 9.805 1.893 1.498 0.521 1.000 0.500 CB 0.829 Z: 10 16.167 1.958 0.435 0.891 1.000 0.778 CB 1.379 11 residues pruned to eliminate duplicates Z: 6 2.124 1.870 0.588 0.560 0.800 0.600 CB 0.377 6 residues pruned to eliminate duplicates Z: 9 6.398 1.876 0.173 0.409 0.875 0.625 CB 1.293 Z: 6 2.555 1.588 0.337 0.821 0.800 0.600 O 0.509 Z: 8 7.978 1.870 0.282 0.700 1.000 0.714 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 7.087 1.686 0.113 0.757 0.875 0.750 O 1.214 9 residues pruned to eliminate duplicates Z: 6 12.074 2.162 0.614 0.761 1.000 1.000 CB 1.227 7 residues pruned to eliminate duplicates Z: 9 4.509 1.754 0.099 0.549 0.750 0.500 N 1.052 7 residues pruned to eliminate duplicates Z: 17 27.292 1.983 0.670 0.905 1.000 0.875 CB 1.466 16 residues pruned to eliminate duplicates Z: 9 5.852 1.917 0.347 0.427 0.750 0.625 CB 1.152 Z: 6 5.716 1.689 0.176 0.669 1.000 0.400 O 1.100 Z: 6 4.542 1.487 0.913 0.294 0.800 0.600 N 1.124 Z: 7 9.754 2.033 0.203 0.676 1.000 0.833 CB 1.385 7 residues pruned to eliminate duplicates 6 1.547 1.330 0.264 0.295 0.600 0.400 CB 0.863 ? Z: 10 4.986 1.802 0.306 0.295 0.889 0.444 CB 0.999 9 residues pruned to eliminate duplicates Z: 21 34.133 2.088 0.756 0.886 1.000 0.750 CB 1.502 21 residues pruned to eliminate duplicates Z: 21 24.125 2.015 0.525 0.914 1.000 1.000 CB 1.241 21 residues pruned to eliminate duplicates Z: 7 6.496 1.712 0.376 0.779 1.000 0.500 CB 0.880 Z: 6 3.439 1.705 1.047 0.575 1.000 0.800 CB 0.410 Z: 21 13.796 1.903 0.857 0.298 0.750 0.500 CB 1.460 19 residues pruned to eliminate duplicates Z: 8 8.951 1.904 0.395 0.608 1.000 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 6.689 1.864 0.519 0.707 1.000 0.833 CB 0.799 Z: 7 4.368 1.773 0.103 0.366 1.000 0.500 CB 1.052 8 residues pruned to eliminate duplicates Z: 20 7.679 1.669 0.395 0.306 0.842 0.421 CB 1.115 20 residues pruned to eliminate duplicates Z: 9 3.201 1.653 0.205 0.387 0.625 0.375 O 1.025 9 residues pruned to eliminate duplicates Z: 10 18.890 1.964 0.661 0.901 1.000 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 16 22.350 1.935 0.571 0.898 1.000 0.733 CB 1.358 16 residues pruned to eliminate duplicates Z: 9 9.253 1.805 0.498 0.803 0.875 0.500 CB 1.061 Z: 7 2.695 1.775 0.698 0.533 0.833 0.667 CB 0.424 Z: 10 6.050 1.739 0.262 0.526 0.889 0.333 CB 1.007 9 residues pruned to eliminate duplicates Z: 6 10.041 1.714 0.568 0.646 1.000 0.800 CA 1.458 Z: 9 11.916 1.648 0.680 0.721 0.875 0.750 CB 1.425 Z: 8 3.315 1.553 0.728 0.214 0.571 0.571 N 1.144 Z: 8 4.968 1.806 0.391 0.295 0.857 0.429 CB 1.097 11 residues pruned to eliminate duplicates Z: 17 23.023 2.020 0.486 0.916 1.000 0.875 CB 1.354 17 residues pruned to eliminate duplicates Z: 8 6.273 1.687 0.109 0.500 1.000 0.571 CB 1.267 9 residues pruned to eliminate duplicates Z: 15 7.290 1.727 0.553 0.349 0.643 0.500 CB 1.332 18 residues pruned to eliminate duplicates Z: 22 7.945 1.687 0.369 0.391 0.762 0.619 CB 1.106 17 residues pruned to eliminate duplicates Z: 9 5.995 1.736 0.647 0.586 0.750 0.625 CB 0.910 Z: 7 4.940 1.690 0.351 0.244 1.000 0.500 CB 1.187 Z: 7 5.106 1.658 0.327 0.481 0.833 0.500 CB 1.160 Z: 11 6.289 1.823 0.414 0.269 0.800 0.600 CB 1.253 Z: 6 7.757 1.607 0.789 0.480 1.000 0.800 CB 1.232 6 residues pruned to eliminate duplicates Z: 6 16.695 1.954 0.888 0.856 1.000 1.000 N 1.493 7 residues pruned to eliminate duplicates Z: 9 10.785 1.952 0.510 0.436 0.875 0.750 CB 1.580 6 residues pruned to eliminate duplicates Z: 6 8.757 2.034 0.560 0.618 0.800 0.800 CB 1.381 6 residues pruned to eliminate duplicates Z: 19 23.783 1.826 0.765 0.920 1.000 0.667 CB 1.225 19 residues pruned to eliminate duplicates Z: 7 6.973 1.351 0.476 0.854 1.000 0.833 N 1.055 5 residues pruned to eliminate duplicates Z: 6 3.059 1.996 0.575 0.767 0.800 0.600 CB 0.429 6 residues pruned to eliminate duplicates Z: 17 11.153 2.003 0.487 0.403 0.812 0.500 CB 1.276 17 residues pruned to eliminate duplicates Z: 13 8.522 1.717 0.785 0.417 0.750 0.417 CB 1.167 Z: 17 17.435 2.001 0.469 0.524 1.000 0.688 CB 1.449 17 residues pruned to eliminate duplicates Z: 9 4.645 1.358 0.535 0.595 0.875 0.625 CB 0.822 Z: 11 7.138 1.757 0.479 0.531 0.700 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 15 8.027 1.742 0.372 0.329 0.857 0.429 CB 1.264 15 residues pruned to eliminate duplicates Z: 18 17.829 1.856 0.365 0.919 1.000 0.941 CB 1.203 18 residues pruned to eliminate duplicates Z: 9 13.239 1.674 0.709 0.837 1.000 0.750 CB 1.223 9 residues pruned to eliminate duplicates Z: 6 5.607 1.946 0.004 0.587 0.800 0.600 CB 1.477 6 residues pruned to eliminate duplicates Z: 7 5.747 1.603 0.324 0.490 0.833 0.500 O 1.340 Z: 6 3.244 1.695 0.134 0.452 0.600 0.600 O 1.320 Z: 16 18.473 1.860 0.346 0.895 1.000 1.000 CB 1.365 16 residues pruned to eliminate duplicates Z: 6 6.582 1.640 0.398 0.483 1.000 0.600 CB 1.306 Z: 6 6.543 1.537 0.546 0.426 1.000 0.400 CB 1.329 Z: 6 2.863 1.520 0.671 0.588 0.800 0.600 CB 0.579 Z: 21 27.402 1.937 0.676 0.888 0.950 0.650 CB 1.431 21 residues pruned to eliminate duplicates Z: 21 34.223 2.079 1.000 0.882 1.000 0.700 CB 1.332 21 residues pruned to eliminate duplicates Z: 7 3.664 1.429 0.247 0.505 0.833 0.500 CB 1.003 Z: 7 8.469 1.705 0.374 0.847 0.833 0.833 N 1.314 7 residues pruned to eliminate duplicates Z: 11 2.797 1.533 0.037 0.337 0.800 0.500 CB 0.831 Z: 11 12.269 1.851 0.598 0.657 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 8 4.469 1.561 0.609 0.465 0.857 0.714 CB 0.813 Z: 7 6.365 1.526 0.516 0.455 1.000 0.667 O 1.177 3 residues pruned to eliminate duplicates Z: 11 6.478 1.708 0.208 0.468 0.800 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 6 3.864 1.543 0.263 0.408 0.800 0.600 CB 1.221 Z: 7 4.122 1.827 0.309 0.317 0.833 0.500 CB 1.034 Z: 9 3.211 1.630 0.364 0.293 0.625 0.250 CB 1.031 5 residues pruned to eliminate duplicates Z: 11 13.303 1.824 0.605 0.776 0.900 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 26 16.279 2.004 0.378 0.420 0.920 0.640 CB 1.394 26 residues pruned to eliminate duplicates Z: 13 9.246 1.844 0.486 0.460 0.917 0.500 CB 1.107 13 residues pruned to eliminate duplicates Z: 21 22.440 1.800 0.410 0.880 1.000 0.850 CB 1.433 21 residues pruned to eliminate duplicates Z: 9 6.951 1.852 0.211 0.770 1.000 0.625 CB 0.863 9 residues pruned to eliminate duplicates Z: 21 36.342 2.056 0.893 0.936 1.000 0.950 CB 1.453 21 residues pruned to eliminate duplicates Z: 6 6.072 1.837 0.167 0.551 1.000 0.600 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 5.331 1.354 0.633 0.570 0.833 0.667 O 1.103 Z: 15 11.115 1.837 0.760 0.436 0.786 0.571 N 1.249 15 residues pruned to eliminate duplicates Z: 21 30.508 2.078 0.785 0.891 0.950 0.700 CB 1.391 21 residues pruned to eliminate duplicates Z: 17 17.896 1.793 0.805 0.853 1.000 0.750 CB 1.022 17 residues pruned to eliminate duplicates Z: 6 6.330 1.680 0.210 0.681 0.800 0.800 CB 1.474 Z: 6 10.211 1.658 0.702 0.788 1.000 0.600 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 3.006 1.337 0.294 0.714 0.800 0.800 CB 0.800 6 residues pruned to eliminate duplicates Z: 10 15.653 1.955 0.651 0.857 1.000 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 4.205 1.566 0.123 0.685 0.875 0.750 CB 0.815 9 residues pruned to eliminate duplicates Z: 22 25.758 1.791 0.776 0.877 1.000 0.667 CB 1.283 22 residues pruned to eliminate duplicates Z: 8 7.859 1.864 0.194 0.467 1.000 0.429 CB 1.380 9 residues pruned to eliminate duplicates Z: 7 2.889 1.573 -0.103 0.405 0.833 0.667 N 1.108 Z: 11 3.771 1.484 0.137 0.593 0.800 0.700 CB 0.808 11 residues pruned to eliminate duplicates Z: 8 8.064 1.895 0.720 0.309 0.714 0.429 CB 1.618 Z: 15 7.407 1.793 0.227 0.400 0.714 0.571 CB 1.400 15 residues pruned to eliminate duplicates Z: 18 28.413 2.045 0.740 0.904 0.941 0.941 CB 1.465 18 residues pruned to eliminate duplicates Z: 14 6.502 1.734 0.641 0.286 0.692 0.231 CB 1.164 Z: 10 10.982 1.808 0.428 0.601 1.000 0.444 CB 1.287 13 residues pruned to eliminate duplicates Z: 8 4.886 1.622 0.363 0.479 0.714 0.571 CB 1.195 Z: 7 3.444 1.783 0.574 0.175 0.667 0.333 CB 1.114 Z: 10 8.106 1.682 0.417 0.854 0.778 0.667 CB 1.077 9 residues pruned to eliminate duplicates Z: 7 3.426 1.660 0.117 0.364 0.833 0.667 CB 1.047 Z: 8 3.101 1.351 0.502 0.334 0.714 0.286 CB 0.971 Z: 7 8.364 1.875 0.645 0.536 0.833 0.833 CB 1.283 8 residues pruned to eliminate duplicates Z: 19 24.784 1.827 0.772 0.825 0.944 0.667 CB 1.443 19 residues pruned to eliminate duplicates Z: 6 6.953 1.586 0.572 0.762 1.000 0.600 CB 0.988 Z: 8 8.625 2.012 0.338 0.371 1.000 0.429 CB 1.390 6 residues pruned to eliminate duplicates Z: 13 22.773 1.981 0.966 0.796 0.917 0.583 CB 1.421 13 residues pruned to eliminate duplicates Z: 10 11.894 1.777 0.598 0.546 1.000 0.667 N 1.335 10 residues pruned to eliminate duplicates Z: 7 3.793 1.836 0.337 0.379 0.667 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 10 12.680 2.115 0.403 0.578 0.889 0.444 CB 1.487 10 residues pruned to eliminate duplicates Z: 10 13.106 2.126 0.680 0.626 0.889 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 8 3.932 1.828 0.002 0.298 0.857 0.429 N 1.186 8 residues pruned to eliminate duplicates Z: 6 2.221 1.434 0.119 0.393 0.800 0.400 N 0.866 8 1.947 1.125 0.421 0.217 0.857 0.571 CB 0.749 ? Z: 10 18.534 1.925 0.906 0.856 1.000 0.667 CB 1.242 10 residues pruned to eliminate duplicates Z: 6 2.848 1.478 -0.030 0.579 1.000 0.400 CB 0.823 Z: 7 6.379 1.709 0.309 0.624 0.833 0.167 CB 1.243 Z: 17 11.488 1.858 0.374 0.573 0.938 0.562 CB 1.119 16 residues pruned to eliminate duplicates Z: 11 7.110 1.604 0.224 0.555 0.900 0.400 CB 1.205 10 residues pruned to eliminate duplicates Z: 6 2.232 1.657 0.313 0.399 0.800 0.600 CB 0.638 Z: 14 9.315 1.787 0.240 0.456 1.000 0.538 CB 1.219 Z: 7 6.891 1.717 0.406 0.569 0.833 0.500 CB 1.308 Z: 10 13.816 2.004 0.672 0.664 1.000 0.556 CB 1.181 11 residues pruned to eliminate duplicates Z: 10 3.252 1.442 0.486 0.176 0.778 0.444 CB 0.961 Z: 7 12.872 1.866 0.599 0.900 1.000 1.000 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 7.392 1.604 0.386 0.666 0.875 0.625 CB 1.152 8 residues pruned to eliminate duplicates Z: 15 4.011 1.602 0.241 0.336 0.857 0.571 CB 0.753 Z: 9 4.156 1.442 0.348 0.341 0.750 0.625 N 1.199 Z: 8 3.997 1.689 0.331 0.501 0.714 0.429 CB 0.940 8 residues pruned to eliminate duplicates Z: 8 3.310 1.590 0.203 0.496 0.714 0.286 N 0.919 Z: 6 3.024 1.322 0.406 0.574 0.800 0.600 N 0.847 Z: 10 3.886 1.456 0.441 0.355 0.778 0.556 CB 0.928 20 residues pruned to eliminate duplicates Z: 8 2.937 1.427 0.537 0.239 0.714 0.429 CB 0.959 Z: 9 7.221 1.769 0.494 0.535 1.000 0.625 CB 0.933 10 residues pruned to eliminate duplicates Z: 8 3.300 1.729 0.102 0.542 1.000 0.571 CB 0.629 8 residues pruned to eliminate duplicates Z: 13 4.487 1.484 0.148 0.480 0.833 0.583 CB 0.931 9 residues pruned to eliminate duplicates Z: 10 11.009 1.743 0.576 0.844 0.778 0.556 CB 1.278 10 residues pruned to eliminate duplicates 7 1.515 1.193 -0.004 0.304 0.667 0.500 C 0.972 ? Z: 13 2.908 1.538 0.107 0.288 0.583 0.250 CB 1.072 Z: 13 8.011 1.603 0.605 0.769 0.917 0.583 CB 0.772 13 residues pruned to eliminate duplicates Z: 7 12.353 1.866 0.472 0.775 1.000 1.000 N 1.440 Z: 13 6.800 1.784 0.361 0.302 0.833 0.500 CB 1.209 18 residues pruned to eliminate duplicates Z: 7 3.540 1.303 0.267 0.695 0.833 0.500 O 0.879 6 1.590 1.383 0.277 0.297 0.600 0.400 N 0.842 ? Z: 7 2.308 1.894 0.055 0.411 0.667 0.667 CB 0.777 Z: 9 3.879 1.362 0.187 0.449 0.875 0.750 O 1.021 Z: 10 20.254 2.053 0.534 0.879 1.000 0.778 CB 1.554 11 residues pruned to eliminate duplicates Z: 7 4.526 1.651 0.216 0.517 1.000 0.667 CB 0.905 7 residues pruned to eliminate duplicates Z: 8 12.688 1.831 0.412 0.872 1.000 0.857 CA 1.352 8 residues pruned to eliminate duplicates Z: 10 12.211 1.698 0.338 0.923 1.000 0.889 CA 1.259 10 residues pruned to eliminate duplicates Z: 19 9.548 1.729 0.360 0.378 0.889 0.611 N 1.226 19 residues pruned to eliminate duplicates Z: 7 3.376 1.650 0.515 0.240 0.667 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 25 12.781 1.914 0.577 0.373 0.875 0.583 CB 1.132 25 residues pruned to eliminate duplicates Z: 7 5.464 1.905 0.465 0.378 0.833 0.500 CB 1.093 7 residues pruned to eliminate duplicates Z: 8 5.595 1.482 0.566 0.703 1.000 0.714 CB 0.757 Z: 7 4.094 1.779 -0.038 0.631 0.833 0.500 N 1.037 7 residues pruned to eliminate duplicates Z: 6 4.481 1.813 0.141 0.523 0.800 0.600 CB 1.183 Z: 39 17.107 1.892 0.509 0.391 0.789 0.553 CB 1.382 39 residues pruned to eliminate duplicates Z: 10 7.471 1.732 0.099 0.462 1.000 0.667 N 1.360 10 residues pruned to eliminate duplicates Z: 6 3.804 1.597 0.720 0.281 0.600 0.200 O 1.323 Z: 10 7.224 1.669 0.380 0.462 0.889 0.333 CB 1.222 Z: 19 7.433 1.627 0.551 0.354 0.667 0.278 CB 1.220 19 residues pruned to eliminate duplicates Z: 13 8.901 1.884 0.486 0.892 1.000 0.833 CB 0.659 10 residues pruned to eliminate duplicates Z: 14 7.189 1.820 0.335 0.428 0.769 0.538 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 9.048 1.740 0.409 0.477 0.938 0.562 CB 1.007 19 residues pruned to eliminate duplicates Z: 7 7.592 1.074 1.391 0.848 1.000 0.667 N 0.895 Z: 6 2.576 1.490 0.054 0.394 1.000 0.400 CB 0.821 Z: 8 4.236 1.893 -0.028 0.439 0.857 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 7.530 1.556 0.562 0.768 0.833 0.833 CA 1.197 7 residues pruned to eliminate duplicates Z: 7 3.754 1.500 0.508 0.317 0.667 0.500 CB 1.245 Z: 41 17.674 1.681 0.525 0.464 0.825 0.600 CB 1.371 54 residues pruned to eliminate duplicates Z: 11 3.495 1.541 0.271 0.175 0.700 0.500 N 1.195 Z: 10 4.438 1.670 0.562 0.250 0.667 0.444 N 1.134 Z: 7 3.819 1.706 0.263 0.408 1.000 0.833 CB 0.797 7 residues pruned to eliminate duplicates Z: 10 11.036 1.919 0.503 0.546 0.889 0.667 N 1.372 10 residues pruned to eliminate duplicates Z: 7 5.095 1.199 0.409 0.787 1.000 0.500 N 0.956 Z: 7 6.107 1.544 0.954 0.495 1.000 0.500 CB 0.830 Z: 6 2.667 1.582 0.254 0.282 0.600 0.200 CB 1.282 6 residues pruned to eliminate duplicates Z: 10 3.608 1.351 0.364 0.340 0.778 0.667 O 0.998 7 residues pruned to eliminate duplicates Z: 6 2.565 1.587 0.228 0.361 0.600 0.400 CB 1.140 Z: 8 8.636 1.775 0.307 0.724 1.000 0.714 CB 1.150 Z: 6 3.876 1.692 0.059 0.477 1.000 0.400 CB 0.991 Z: 16 9.149 1.907 0.327 0.411 0.933 0.533 CB 1.098 16 residues pruned to eliminate duplicates Z: 9 5.696 1.705 0.550 0.418 0.750 0.500 CB 1.107 Z: 6 5.234 1.551 0.213 0.737 0.800 0.800 CB 1.258 Z: 12 4.137 1.780 0.424 0.435 0.909 0.455 CB 0.580 12 residues pruned to eliminate duplicates Z: 12 7.806 1.596 1.055 0.621 1.000 0.636 CB 0.640 12 residues pruned to eliminate duplicates Z: 20 26.736 1.829 0.867 0.876 0.947 0.842 CB 1.378 21 residues pruned to eliminate duplicates Z: 11 25.427 1.978 0.916 0.791 1.000 0.900 CB 1.644 11 residues pruned to eliminate duplicates Z: 9 5.548 1.596 0.179 0.347 0.875 0.500 CB 1.407 9 residues pruned to eliminate duplicates Z: 8 7.744 1.797 0.402 0.392 1.000 0.429 CB 1.302 8 residues pruned to eliminate duplicates Z: 12 12.718 1.799 0.532 0.859 1.000 0.909 CB 1.024 12 residues pruned to eliminate duplicates Z: 14 9.561 1.965 0.577 0.353 0.846 0.615 CB 1.186 13 residues pruned to eliminate duplicates Z: 8 6.318 1.416 0.299 0.567 1.000 0.714 O 1.216 7 residues pruned to eliminate duplicates Z: 7 7.998 1.598 0.162 0.800 1.000 0.667 O 1.353 Z: 19 18.401 1.827 0.201 0.892 1.000 0.833 CB 1.421 19 residues pruned to eliminate duplicates Z: 7 6.189 1.661 0.521 0.537 1.000 0.500 CB 0.965 Z: 7 5.596 1.658 0.076 0.671 1.000 0.833 CB 1.093 Z: 6 2.862 1.064 0.257 0.815 1.000 0.800 CA 0.728 Z: 17 23.806 1.910 0.714 0.857 0.938 0.812 CB 1.429 17 residues pruned to eliminate duplicates Z: 7 4.273 1.307 0.823 0.382 0.833 0.333 C 0.996 Z: 8 2.790 1.344 0.848 0.212 0.714 0.429 CB 0.835 Z: 15 26.647 1.973 0.582 0.915 1.000 0.786 CB 1.613 15 residues pruned to eliminate duplicates Z: 6 4.178 1.447 0.317 0.440 0.800 0.800 N 1.304 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 6.040 1.871 0.125 0.386 0.778 0.333 CB 1.387 10 residues pruned to eliminate duplicates Z: 10 6.598 1.798 -0.013 0.504 0.889 0.667 N 1.389 10 residues pruned to eliminate duplicates Z: 13 4.723 1.724 0.403 0.278 0.500 0.250 CB 1.448 15 residues pruned to eliminate duplicates Z: 6 5.721 1.624 0.566 0.499 1.000 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 16 6.103 1.683 0.285 0.299 0.867 0.267 CB 1.052 16 residues pruned to eliminate duplicates Z: 12 5.361 1.811 0.204 0.406 0.727 0.182 CB 1.126 12 residues pruned to eliminate duplicates Z: 12 2.974 1.662 -0.022 0.223 0.636 0.273 CB 1.199 6 1.978 1.214 0.134 0.320 1.000 0.400 O 0.783 ? Z: 9 5.619 1.573 0.442 0.588 0.875 0.375 CB 0.920 Z: 6 2.896 1.669 0.507 0.100 0.600 0.200 CB 1.430 6 residues pruned to eliminate duplicates Z: 6 4.972 1.397 0.482 0.397 1.000 0.600 CB 1.197 Z: 6 3.984 1.293 0.533 0.413 1.000 0.800 CB 0.986 4 residues pruned to eliminate duplicates Z: 7 5.236 1.708 0.342 0.622 0.667 0.333 CB 1.247 5 residues pruned to eliminate duplicates Z: 6 4.738 1.632 0.361 0.369 1.000 0.600 N 1.098 6 residues pruned to eliminate duplicates Z: 17 9.613 1.657 0.478 0.600 0.812 0.375 CB 1.097 17 residues pruned to eliminate duplicates Z: 6 3.224 1.532 0.543 0.256 0.800 0.400 N 1.009 6 residues pruned to eliminate duplicates Z: 25 9.611 1.770 0.388 0.363 0.792 0.500 CB 1.169 25 residues pruned to eliminate duplicates Z: 6 6.234 1.639 0.525 0.342 1.000 0.800 CB 1.325 Z: 6 3.533 1.628 0.312 0.299 0.800 0.400 CA 1.157 6 residues pruned to eliminate duplicates Z: 8 6.575 1.954 0.239 0.492 1.000 0.429 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 5.002 1.738 0.373 0.320 0.800 0.600 CA 1.430 6 residues pruned to eliminate duplicates Z: 10 9.011 1.878 0.340 0.380 0.889 0.667 CB 1.525 9 residues pruned to eliminate duplicates Z: 7 9.279 1.717 0.706 0.431 1.000 0.333 CB 1.389 7 residues pruned to eliminate duplicates Z: 6 2.672 1.242 0.437 0.256 1.000 0.600 N 0.886 6 residues pruned to eliminate duplicates Z: 7 12.117 1.859 0.406 0.730 1.000 0.833 CA 1.538 6 residues pruned to eliminate duplicates Z: 6 5.788 1.850 0.136 0.415 1.000 1.000 CB 1.346 Z: 7 5.264 1.484 0.472 0.466 1.000 0.333 CA 1.018 7 residues pruned to eliminate duplicates Z: 7 5.719 1.355 0.912 0.407 1.000 0.167 CB 0.994 7 residues pruned to eliminate duplicates Z: 12 6.819 1.765 0.640 0.337 0.636 0.545 CB 1.333 11 residues pruned to eliminate duplicates Z: 6 3.170 1.271 0.497 0.471 1.000 0.400 CB 0.767 Z: 8 4.840 1.456 0.258 0.405 1.000 0.714 CB 1.104 Z: 6 6.282 1.657 0.748 0.388 1.000 0.400 CB 1.092 4 residues pruned to eliminate duplicates Z: 6 4.335 1.769 0.377 0.228 0.800 0.200 CA 1.366 6 residues pruned to eliminate duplicates Z: 11 13.402 1.951 0.772 0.506 1.000 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 11 12.527 1.953 0.664 0.507 0.900 0.500 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 8.950 1.913 0.619 0.490 0.900 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 11 9.687 1.882 0.511 0.489 0.900 0.400 CB 1.210 11 residues pruned to eliminate duplicates Z: 8 5.593 1.730 0.663 0.327 0.857 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 10 11.501 2.000 0.391 0.645 1.000 0.778 CB 1.203 10 residues pruned to eliminate duplicates Z: 10 5.678 1.725 0.391 0.432 0.889 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 6 4.337 1.376 0.442 0.360 1.000 0.600 N 1.136 6 residues pruned to eliminate duplicates Z: 9 5.686 1.842 0.370 0.504 0.875 0.750 CB 0.907 9 residues pruned to eliminate duplicates Z: 10 4.825 1.793 0.417 0.426 0.778 0.556 CB 0.879 10 residues pruned to eliminate duplicates Z: 10 8.004 1.749 0.615 0.470 0.778 0.222 CB 1.253 11 residues pruned to eliminate duplicates Z: 7 4.930 1.453 1.134 0.585 0.667 0.167 CB 0.897 5 residues pruned to eliminate duplicates Z: 6 6.186 1.765 0.644 0.632 0.800 0.600 CB 1.052 7 residues pruned to eliminate duplicates Z: 6 9.012 1.828 0.787 0.625 0.800 0.400 CB 1.371 10 residues pruned to eliminate duplicates Z: 8 3.134 1.408 0.013 0.482 1.000 0.286 CB 0.845 4 residues pruned to eliminate duplicates Z: 7 4.932 1.447 0.415 0.523 1.000 0.167 CB 0.961 7 residues pruned to eliminate duplicates Z: 13 7.787 1.886 0.182 0.345 0.917 0.500 CB 1.302 13 residues pruned to eliminate duplicates Z: 12 5.770 1.758 0.255 0.379 0.818 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 13 7.623 1.834 0.193 0.346 0.917 0.500 CB 1.297 13 residues pruned to eliminate duplicates Z: 13 8.644 1.807 0.080 0.464 1.000 0.750 CB 1.327 13 residues pruned to eliminate duplicates Z: 14 9.869 1.809 0.248 0.456 0.923 0.462 CB 1.374 14 residues pruned to eliminate duplicates Z: 13 7.441 1.769 0.142 0.394 0.917 0.417 CB 1.297 13 residues pruned to eliminate duplicates Z: 14 9.178 1.779 0.280 0.363 0.923 0.538 CB 1.403 14 residues pruned to eliminate duplicates Z: 8 4.970 1.549 0.212 0.452 0.857 0.571 N 1.227 8 residues pruned to eliminate duplicates Z: 15 9.953 1.804 0.201 0.461 1.000 0.643 CB 1.278 15 residues pruned to eliminate duplicates Z: 14 9.686 1.769 0.247 0.463 0.923 0.615 CB 1.369 14 residues pruned to eliminate duplicates Z: 7 5.988 1.714 0.131 0.484 1.000 1.000 CB 1.281 7 residues pruned to eliminate duplicates Z: 7 7.365 1.929 0.381 0.534 0.833 0.500 CB 1.310 Z: 6 2.198 1.674 0.578 0.306 0.800 0.600 CB 0.577 6 residues pruned to eliminate duplicates Z: 9 10.912 1.915 0.649 0.614 1.000 0.625 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 13.325 2.041 0.490 0.682 1.000 0.857 CB 1.402 15 residues pruned to eliminate duplicates Z: 7 3.740 1.414 0.910 0.300 0.667 0.333 CA 1.059 7 residues pruned to eliminate duplicates Z: 15 11.916 2.057 0.307 0.368 1.000 0.429 CB 1.364 15 residues pruned to eliminate duplicates Z: 17 12.936 2.046 0.374 0.448 0.875 0.562 CB 1.386 17 residues pruned to eliminate duplicates Z: 25 12.879 1.930 0.405 0.361 0.875 0.667 CB 1.286 25 residues pruned to eliminate duplicates Z: 24 14.522 2.017 0.461 0.399 0.870 0.565 CB 1.316 24 residues pruned to eliminate duplicates Z: 36 19.082 2.027 0.396 0.415 0.886 0.543 CB 1.407 36 residues pruned to eliminate duplicates Z: 25 12.710 1.896 0.387 0.354 0.875 0.667 CB 1.320 25 residues pruned to eliminate duplicates Z: 26 16.909 1.986 0.505 0.469 0.880 0.720 CB 1.327 26 residues pruned to eliminate duplicates Z: 50 26.809 2.002 0.442 0.488 0.980 0.612 CB 1.370 50 residues pruned to eliminate duplicates Z: 35 18.698 2.010 0.469 0.383 0.882 0.706 CB 1.394 35 residues pruned to eliminate duplicates Z: 19 14.107 2.078 0.501 0.308 0.889 0.333 CB 1.483 19 residues pruned to eliminate duplicates Z: 37 20.096 2.035 0.509 0.356 0.861 0.528 CB 1.479 37 residues pruned to eliminate duplicates Z: 45 18.997 1.981 0.376 0.357 0.841 0.568 CB 1.458 45 residues pruned to eliminate duplicates Z: 37 22.314 2.022 0.426 0.456 0.889 0.500 CB 1.516 37 residues pruned to eliminate duplicates Z: 14 16.487 2.056 0.635 0.486 0.846 0.538 CB 1.630 14 residues pruned to eliminate duplicates Z: 27 26.905 2.035 0.511 0.648 0.923 0.769 CB 1.620 27 residues pruned to eliminate duplicates Z: 20 16.703 2.087 0.461 0.476 0.842 0.526 CB 1.530 20 residues pruned to eliminate duplicates Z: 32 19.381 2.065 0.424 0.418 0.935 0.581 CB 1.379 32 residues pruned to eliminate duplicates Z: 19 12.411 1.980 0.485 0.431 0.667 0.333 CB 1.604 19 residues pruned to eliminate duplicates Z: 18 12.197 1.943 0.511 0.364 0.882 0.294 CB 1.322 18 residues pruned to eliminate duplicates Z: 24 17.513 2.046 0.593 0.552 0.783 0.522 CB 1.362 24 residues pruned to eliminate duplicates Z: 30 15.050 1.930 0.413 0.322 0.862 0.448 CB 1.446 30 residues pruned to eliminate duplicates Z: 32 28.870 2.025 0.399 0.729 1.000 0.839 CB 1.489 32 residues pruned to eliminate duplicates Z: 22 10.138 1.866 0.423 0.315 0.762 0.476 CB 1.343 22 residues pruned to eliminate duplicates Z: 26 20.748 2.009 0.678 0.527 0.840 0.520 CB 1.427 26 residues pruned to eliminate duplicates Z: 31 31.207 2.087 0.398 0.761 0.933 0.800 CB 1.660 31 residues pruned to eliminate duplicates Z: 18 21.069 1.945 0.698 0.705 0.824 0.588 CB 1.558 18 residues pruned to eliminate duplicates Z: 28 16.360 2.021 0.458 0.408 0.778 0.444 CB 1.513 28 residues pruned to eliminate duplicates Z: 32 25.142 1.973 0.525 0.659 0.903 0.613 CB 1.434 32 residues pruned to eliminate duplicates Z: 19 10.624 1.817 0.765 0.405 0.667 0.389 CB 1.294 19 residues pruned to eliminate duplicates Z: 29 17.807 2.003 0.603 0.468 0.821 0.464 CB 1.318 29 residues pruned to eliminate duplicates Z: 31 28.813 2.067 0.540 0.629 0.900 0.633 CB 1.627 31 residues pruned to eliminate duplicates Z: 16 16.898 2.046 0.400 0.717 0.800 0.600 N 1.564 16 residues pruned to eliminate duplicates Z: 53 31.657 2.017 0.510 0.540 0.942 0.692 CB 1.471 53 residues pruned to eliminate duplicates Z: 20 28.855 2.065 0.823 0.788 0.895 0.684 CB 1.526 20 residues pruned to eliminate duplicates Z: 23 22.224 1.923 0.742 0.648 0.864 0.591 CB 1.427 23 residues pruned to eliminate duplicates Z: 16 30.645 2.133 0.558 0.900 1.000 0.933 CB 1.702 16 residues pruned to eliminate duplicates Z: 20 27.476 2.078 0.741 0.813 0.842 0.789 CB 1.577 21 residues pruned to eliminate duplicates Z: 21 24.529 1.990 0.385 0.905 0.950 0.700 CB 1.491 21 residues pruned to eliminate duplicates Z: 52 36.272 2.062 0.609 0.611 0.961 0.667 CB 1.434 52 residues pruned to eliminate duplicates Z: 17 31.949 2.133 0.672 0.859 1.000 0.875 CB 1.648 17 residues pruned to eliminate duplicates Z: 31 37.668 2.104 0.665 0.723 0.967 0.767 CB 1.661 31 residues pruned to eliminate duplicates Z: 9 3.077 1.659 0.457 0.294 0.625 0.500 CB 0.906 9 residues pruned to eliminate duplicates Z: 9 11.209 1.947 0.427 0.707 1.000 0.875 CB 1.182 9 residues pruned to eliminate duplicates Z: 8 7.993 2.039 0.337 0.416 0.857 0.429 CB 1.412 8 residues pruned to eliminate duplicates Z: 10 11.013 1.893 0.671 0.604 0.889 0.556 CB 1.183 9 residues pruned to eliminate duplicates Z: 6 2.641 1.354 0.567 0.463 0.800 0.600 N 0.723 6 residues pruned to eliminate duplicates Z: 11 6.748 1.711 0.380 0.361 0.800 0.300 CB 1.312 9 residues pruned to eliminate duplicates Z: 18 19.948 1.891 0.420 0.921 1.000 0.882 CB 1.268 18 residues pruned to eliminate duplicates Z: 17 20.245 1.926 0.642 0.866 0.938 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 16 20.442 1.972 0.581 0.875 0.933 0.800 CB 1.319 16 residues pruned to eliminate duplicates Z: 15 29.800 2.007 0.854 0.902 1.000 0.857 CB 1.527 15 residues pruned to eliminate duplicates Z: 17 23.083 1.997 0.703 0.905 0.938 0.812 CB 1.289 17 residues pruned to eliminate duplicates Z: 18 21.694 1.916 0.786 0.887 0.882 0.824 CB 1.256 18 residues pruned to eliminate duplicates Z: 17 23.038 1.953 0.823 0.834 0.938 0.625 CB 1.293 17 residues pruned to eliminate duplicates Z: 16 25.576 1.968 0.779 0.909 0.933 0.733 CB 1.434 16 residues pruned to eliminate duplicates Z: 20 24.401 1.829 0.894 0.890 0.947 0.684 CB 1.227 20 residues pruned to eliminate duplicates Z: 26 22.085 1.812 0.710 0.677 0.880 0.600 CB 1.376 26 residues pruned to eliminate duplicates Z: 19 28.217 1.905 0.865 0.926 1.000 0.889 CB 1.313 18 residues pruned to eliminate duplicates Z: 15 26.882 2.014 0.840 0.889 0.929 0.714 CB 1.503 15 residues pruned to eliminate duplicates Z: 16 24.074 1.981 0.675 0.892 0.933 0.600 CB 1.442 16 residues pruned to eliminate duplicates Z: 18 21.232 1.843 0.659 0.848 0.941 0.706 CB 1.327 18 residues pruned to eliminate duplicates Z: 20 20.795 1.832 0.616 0.823 0.947 0.789 CB 1.285 20 residues pruned to eliminate duplicates Z: 19 19.139 1.855 0.464 0.818 0.944 0.722 CB 1.335 19 residues pruned to eliminate duplicates Z: 6 5.747 1.857 0.165 0.335 1.000 0.400 CB 1.422 Z: 6 4.459 1.428 0.810 0.216 1.000 0.400 CA 1.077 6 residues pruned to eliminate duplicates Z: 11 6.295 1.610 0.920 0.263 0.700 0.100 CB 1.206 11 residues pruned to eliminate duplicates Z: 11 13.282 1.868 0.434 0.764 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 11 15.722 1.936 0.652 0.767 0.900 0.700 CB 1.363 11 residues pruned to eliminate duplicates Z: 10 13.385 1.930 0.528 0.772 0.889 0.667 CB 1.338 10 residues pruned to eliminate duplicates Z: 10 13.270 1.947 0.387 0.769 1.000 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 16.671 2.040 0.576 0.854 1.000 0.875 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 7.575 1.732 0.531 0.580 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 11 17.615 1.861 0.721 0.810 1.000 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 17.022 1.906 0.625 0.778 1.000 0.889 CB 1.433 10 residues pruned to eliminate duplicates Z: 10 7.414 1.787 0.355 0.450 0.889 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 4.474 1.810 0.843 0.161 0.800 0.600 CA 1.134 6 residues pruned to eliminate duplicates Z: 10 7.626 1.685 0.457 0.408 1.000 0.444 CB 1.140 9 residues pruned to eliminate duplicates Z: 9 4.269 1.493 0.598 0.480 0.875 0.625 CB 0.738 9 residues pruned to eliminate duplicates Z: 11 11.966 2.043 0.927 0.313 0.800 0.400 N 1.478 12 residues pruned to eliminate duplicates Z: 7 2.824 1.549 0.529 0.261 0.667 0.667 N 0.960 7 residues pruned to eliminate duplicates Z: 9 8.785 2.062 0.508 0.317 0.875 0.500 N 1.397 9 residues pruned to eliminate duplicates Z: 12 6.690 1.991 0.492 0.199 0.636 0.455 CB 1.526 12 residues pruned to eliminate duplicates Z: 14 4.036 1.561 0.382 0.217 0.692 0.231 CB 1.046 Z: 6 5.313 1.508 1.080 0.436 0.800 0.600 N 1.012 6 residues pruned to eliminate duplicates Z: 6 3.272 1.590 0.973 0.100 0.600 0.400 O 1.296 Z: 6 3.494 1.545 0.966 0.243 0.600 0.200 N 1.154 Z: 6 5.791 1.706 0.835 0.292 1.000 0.600 N 1.045 6 residues pruned to eliminate duplicates Z: 18 18.513 2.078 0.709 0.454 0.882 0.529 N 1.501 24 residues pruned to eliminate duplicates Z: 13 15.478 2.110 0.563 0.526 0.917 0.833 CB 1.441 13 residues pruned to eliminate duplicates Z: 26 19.792 2.045 0.668 0.436 0.880 0.560 CB 1.408 41 residues pruned to eliminate duplicates Z: 22 24.011 2.022 0.346 0.879 0.952 0.905 CB 1.466 22 residues pruned to eliminate duplicates Z: 22 17.893 1.997 0.720 0.486 0.857 0.571 CB 1.345 22 residues pruned to eliminate duplicates Z: 20 26.437 2.161 1.045 0.529 0.895 0.526 CB 1.490 20 residues pruned to eliminate duplicates Z: 21 27.850 2.033 1.036 0.669 0.900 0.800 CB 1.429 21 residues pruned to eliminate duplicates Z: 24 21.854 2.016 0.823 0.468 0.826 0.609 CB 1.550 24 residues pruned to eliminate duplicates Z: 25 23.730 2.017 0.669 0.546 0.917 0.542 CB 1.500 25 residues pruned to eliminate duplicates Z: 40 29.266 2.048 0.576 0.609 0.923 0.615 CB 1.419 40 residues pruned to eliminate duplicates Z: 26 24.759 2.059 0.610 0.640 0.920 0.640 CB 1.423 26 residues pruned to eliminate duplicates Z: 29 32.603 2.094 0.760 0.729 0.964 0.750 CB 1.411 29 residues pruned to eliminate duplicates Z: 34 29.185 2.037 0.675 0.674 0.939 0.788 CB 1.350 34 residues pruned to eliminate duplicates Z: 36 35.520 2.052 0.731 0.658 0.943 0.629 CB 1.548 36 residues pruned to eliminate duplicates Z: 37 29.401 1.992 0.674 0.648 0.917 0.667 CB 1.397 37 residues pruned to eliminate duplicates Z: 34 31.431 2.034 0.831 0.673 0.909 0.727 CB 1.378 34 residues pruned to eliminate duplicates Z: 43 32.061 2.029 0.840 0.602 0.929 0.667 CB 1.295 42 residues pruned to eliminate duplicates Z: 21 27.138 2.066 0.686 0.874 0.900 0.850 CB 1.409 21 residues pruned to eliminate duplicates Z: 31 42.612 2.074 0.978 0.767 0.967 0.767 CB 1.548 31 residues pruned to eliminate duplicates Z: 11 16.103 1.894 0.718 0.819 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 37 22.166 1.985 0.652 0.488 0.778 0.611 CB 1.466 37 residues pruned to eliminate duplicates Z: 33 36.326 2.066 0.864 0.698 0.938 0.750 CB 1.484 33 residues pruned to eliminate duplicates Z: 10 6.016 1.768 0.208 0.399 0.778 0.444 N 1.344 10 residues pruned to eliminate duplicates Z: 6 2.374 1.531 0.219 0.225 0.800 0.800 CB 0.980 6 residues pruned to eliminate duplicates Z: 11 8.421 1.900 0.604 0.485 0.700 0.400 N 1.267 11 residues pruned to eliminate duplicates Z: 15 8.766 1.717 0.354 0.408 0.786 0.500 N 1.413 15 residues pruned to eliminate duplicates Z: 20 8.076 1.730 0.482 0.285 0.684 0.421 N 1.346 20 residues pruned to eliminate duplicates Z: 27 14.531 1.779 0.553 0.365 0.885 0.615 CB 1.347 28 residues pruned to eliminate duplicates Z: 6 6.482 1.587 0.584 0.634 1.000 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 7 5.777 1.705 0.680 0.486 0.833 0.667 N 1.002 7 residues pruned to eliminate duplicates Z: 17 11.105 1.720 0.609 0.408 0.875 0.562 CB 1.262 17 residues pruned to eliminate duplicates Z: 22 15.720 1.843 0.655 0.427 0.857 0.524 N 1.415 22 residues pruned to eliminate duplicates Z: 20 14.289 1.823 0.710 0.465 0.789 0.526 CB 1.381 20 residues pruned to eliminate duplicates Z: 23 15.850 1.826 0.724 0.414 0.818 0.500 CB 1.435 23 residues pruned to eliminate duplicates Z: 21 12.198 1.830 0.534 0.395 0.800 0.450 CB 1.357 21 residues pruned to eliminate duplicates Z: 18 8.433 1.744 0.431 0.382 0.824 0.588 CB 1.129 18 residues pruned to eliminate duplicates Z: 27 11.274 1.760 0.463 0.384 0.808 0.538 CB 1.202 27 residues pruned to eliminate duplicates Z: 9 4.016 1.880 -0.144 0.181 1.000 0.375 CB 1.295 9 residues pruned to eliminate duplicates Z: 20 7.045 1.672 0.478 0.291 0.789 0.421 CB 1.047 20 residues pruned to eliminate duplicates Z: 22 13.241 1.833 0.564 0.462 0.762 0.571 CB 1.375 22 residues pruned to eliminate duplicates Z: 20 9.834 1.748 0.477 0.353 0.842 0.526 CB 1.216 20 residues pruned to eliminate duplicates Z: 24 12.720 1.785 0.474 0.439 0.826 0.609 N 1.300 24 residues pruned to eliminate duplicates Z: 33 13.420 1.797 0.383 0.423 0.781 0.594 CB 1.323 33 residues pruned to eliminate duplicates Z: 19 10.911 1.766 0.386 0.407 0.833 0.444 N 1.390 19 residues pruned to eliminate duplicates Z: 24 12.897 1.801 0.518 0.470 0.826 0.696 N 1.228 24 residues pruned to eliminate duplicates Z: 8 11.631 1.952 0.320 0.712 1.000 0.571 N 1.408 Z: 23 19.132 1.785 0.351 0.787 1.000 0.682 CB 1.314 23 residues pruned to eliminate duplicates Z: 30 14.573 1.808 0.344 0.487 0.897 0.655 CB 1.259 30 residues pruned to eliminate duplicates Z: 43 17.275 1.791 0.469 0.411 0.857 0.571 N 1.298 43 residues pruned to eliminate duplicates Z: 29 26.854 1.877 0.544 0.748 0.964 0.786 N 1.456 30 residues pruned to eliminate duplicates Z: 17 22.273 1.948 0.540 0.888 0.938 0.750 CB 1.427 17 residues pruned to eliminate duplicates Z: 33 28.305 1.840 0.683 0.706 0.938 0.656 CB 1.429 33 residues pruned to eliminate duplicates Z: 17 23.986 1.929 0.747 0.800 0.938 0.562 N 1.460 17 residues pruned to eliminate duplicates Z: 18 21.744 1.905 0.744 0.706 0.882 0.706 CB 1.491 18 residues pruned to eliminate duplicates Z: 15 21.806 1.973 0.706 0.816 0.857 0.714 CB 1.534 15 residues pruned to eliminate duplicates Z: 19 21.558 1.826 0.494 0.810 1.000 0.833 CB 1.422 19 residues pruned to eliminate duplicates Z: 17 21.079 1.931 0.525 0.798 0.875 0.750 CB 1.575 17 residues pruned to eliminate duplicates Z: 16 24.648 1.951 0.533 0.859 0.933 0.867 N 1.677 16 residues pruned to eliminate duplicates Z: 24 17.928 1.812 0.539 0.553 0.870 0.565 N 1.463 24 residues pruned to eliminate duplicates Z: 15 26.336 1.974 0.730 0.863 0.929 0.857 N 1.628 15 residues pruned to eliminate duplicates Z: 13 18.700 1.991 0.697 0.760 0.833 0.833 N 1.522 13 residues pruned to eliminate duplicates Z: 16 17.761 1.860 0.626 0.659 0.933 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 16 17.474 1.885 0.621 0.672 0.867 0.533 CB 1.454 16 residues pruned to eliminate duplicates Z: 16 17.143 1.887 0.673 0.722 0.800 0.667 CB 1.434 16 residues pruned to eliminate duplicates Z: 16 6.673 1.672 0.648 0.314 0.800 0.200 N 0.960 Z: 21 21.126 1.793 0.803 0.813 0.900 0.650 CB 1.237 21 residues pruned to eliminate duplicates Z: 26 13.740 1.742 0.458 0.681 0.800 0.400 CB 1.146 42 residues pruned to eliminate duplicates Z: 14 6.943 1.662 0.506 0.595 0.692 0.462 CB 1.014 9 residues pruned to eliminate duplicates Z: 8 10.517 1.877 0.448 0.884 1.000 1.000 CB 1.057 8 residues pruned to eliminate duplicates Z: 11 8.921 1.786 0.335 0.621 0.900 0.300 CB 1.172 13 residues pruned to eliminate duplicates Z: 9 6.375 1.525 0.524 0.880 0.875 0.500 N 0.803 9 residues pruned to eliminate duplicates Z: 12 9.198 1.682 0.448 0.714 1.000 0.455 CB 0.938 12 residues pruned to eliminate duplicates Z: 14 9.543 1.701 0.747 0.584 0.769 0.538 CB 1.068 11 residues pruned to eliminate duplicates Z: 6 13.214 1.923 0.875 0.814 1.000 0.600 CB 1.248 8 residues pruned to eliminate duplicates Z: 6 2.715 1.329 0.818 0.296 0.800 0.800 N 0.789 462 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 7 E: 9 F: 12 G: 6 H: 6 I: 13 J: 8 K: 9 L: 6 M: 7 N: 7 O: 15 P: 10 Q: 7 R: 7 S: 33 T: 9 U: 7 V: 14 W: 7 X: 10 Y: 53 Z: 18 Z: 11 Z: 18 Z: 9 Z: 42 Z: 54 Z: 11 Z: 14 CC for partial structure against native data = 22.89 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.620, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.689, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.685, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3401 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 751 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.060 2.186 0.400 0.848 0.938 0.812 CB 1.749 B: 21 31.922 2.166 0.394 0.904 0.950 0.900 CB 1.772 17 residues pruned to eliminate duplicates C: 10 15.157 1.955 0.510 0.818 0.889 0.556 CA 1.462 D: 18 28.320 2.167 0.395 0.921 1.000 0.941 CB 1.598 18 residues pruned to eliminate duplicates E: 9 16.749 2.080 0.370 0.892 1.000 0.875 CB 1.493 10 residues pruned to eliminate duplicates F: 18 32.629 2.180 0.761 0.883 0.941 0.588 CB 1.583 18 residues pruned to eliminate duplicates G: 14 10.097 1.841 0.511 0.388 0.769 0.615 CB 1.475 H: 11 18.365 1.787 0.747 0.874 0.900 0.800 CB 1.504 I: 11 9.599 2.067 0.465 0.387 0.900 0.500 CB 1.255 J: 10 6.772 1.970 0.463 0.317 0.667 0.333 CA 1.439 10 residues pruned to eliminate duplicates K: 47 24.376 2.047 0.295 0.544 0.870 0.587 CB 1.494 19 residues pruned to eliminate duplicates L: 21 28.008 2.073 0.508 0.875 0.950 0.750 CB 1.534 22 residues pruned to eliminate duplicates M: 21 32.420 2.096 0.887 0.858 0.950 0.800 CB 1.421 20 residues pruned to eliminate duplicates N: 21 32.873 2.123 0.600 0.859 1.000 0.800 CB 1.592 21 residues pruned to eliminate duplicates O: 13 9.183 1.913 0.443 0.387 0.750 0.667 CB 1.444 12 residues pruned to eliminate duplicates P: 12 20.101 2.078 0.313 0.932 1.000 1.000 CB 1.551 Q: 29 32.336 2.199 0.456 0.652 0.929 0.786 CB 1.785 32 residues pruned to eliminate duplicates R: 22 25.081 1.999 0.538 0.824 0.952 0.667 CB 1.412 17 residues pruned to eliminate duplicates S: 20 39.575 2.188 0.936 0.862 1.000 0.789 CB 1.573 20 residues pruned to eliminate duplicates T: 14 6.844 1.809 0.676 0.284 0.615 0.385 N 1.297 14 residues pruned to eliminate duplicates U: 8 10.362 2.082 0.541 0.731 0.857 0.714 N 1.157 8 residues pruned to eliminate duplicates V: 13 7.880 1.905 0.552 0.322 0.667 0.417 CB 1.405 13 residues pruned to eliminate duplicates W: 6 5.686 2.167 0.236 0.837 1.000 0.800 CB 0.710 X: 7 8.056 1.706 0.697 0.635 0.833 0.667 N 1.200 Y: 14 11.469 1.503 0.470 0.799 0.923 0.692 CA 1.201 Z: 18 20.924 1.971 0.613 0.859 0.882 0.588 CB 1.331 18 residues pruned to eliminate duplicates 6 0.930 2.120 0.498 0.867 1.000 1.000 CB 0.096 ? Z: 9 6.906 1.939 0.252 0.638 0.875 0.625 CB 1.010 Z: 7 7.877 2.000 0.553 0.535 1.000 0.667 CB 1.000 Z: 20 26.589 1.862 0.761 0.848 1.000 0.737 N 1.380 11 residues pruned to eliminate duplicates Z: 8 7.825 1.920 0.188 0.593 1.000 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 21 28.878 2.078 0.569 0.915 1.000 0.750 CB 1.400 12 residues pruned to eliminate duplicates Z: 8 7.575 1.825 0.551 0.322 1.000 0.571 CB 1.230 Z: 16 27.486 2.169 0.497 0.885 1.000 0.733 CB 1.578 16 residues pruned to eliminate duplicates Z: 9 7.502 1.908 0.458 0.523 0.750 0.375 CB 1.242 7 residues pruned to eliminate duplicates Z: 9 9.648 1.848 0.145 0.861 1.000 0.750 CA 1.185 9 residues pruned to eliminate duplicates Z: 19 37.552 2.129 0.832 0.935 1.000 0.889 CB 1.581 19 residues pruned to eliminate duplicates Z: 15 23.076 2.085 0.547 0.789 0.929 0.571 CB 1.598 15 residues pruned to eliminate duplicates Z: 7 8.425 1.834 0.527 0.682 1.000 0.500 CB 1.039 7 residues pruned to eliminate duplicates Z: 20 30.386 2.094 0.592 0.920 1.000 0.737 CB 1.472 21 residues pruned to eliminate duplicates Z: 6 4.234 1.994 0.398 0.533 0.600 0.600 CB 1.096 Z: 8 8.438 2.060 0.316 0.503 0.857 0.714 CB 1.368 Z: 10 16.145 1.700 1.017 0.879 1.000 0.889 CB 1.138 9 residues pruned to eliminate duplicates Z: 11 9.794 1.702 0.293 0.746 0.900 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 7 9.001 2.020 0.684 0.682 0.833 0.667 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 5.932 2.008 0.535 0.568 0.800 0.600 CB 1.008 Z: 6 8.178 1.969 1.002 0.827 0.800 0.800 CB 0.874 Z: 17 11.779 1.973 0.380 0.418 0.875 0.625 CB 1.347 16 residues pruned to eliminate duplicates Z: 20 16.315 1.997 0.047 0.926 0.947 0.895 CB 1.325 20 residues pruned to eliminate duplicates Z: 6 2.257 1.719 0.310 0.466 0.600 0.400 CB 0.774 Z: 27 24.053 2.159 0.461 0.531 0.885 0.615 CB 1.639 27 residues pruned to eliminate duplicates Z: 11 3.761 1.824 -0.118 0.397 0.800 0.500 CB 1.031 8 residues pruned to eliminate duplicates Z: 9 10.656 2.165 0.527 0.483 0.750 0.625 N 1.546 9 residues pruned to eliminate duplicates Z: 19 32.469 2.170 0.766 0.846 1.000 0.611 CB 1.484 19 residues pruned to eliminate duplicates Z: 9 14.229 1.781 0.744 0.773 0.875 0.875 CA 1.454 Z: 10 7.498 1.684 0.416 0.479 0.889 0.556 N 1.205 Z: 11 12.008 1.696 0.491 0.853 0.900 0.700 N 1.233 11 residues pruned to eliminate duplicates Z: 20 37.306 2.103 0.914 0.911 1.000 0.842 CB 1.507 20 residues pruned to eliminate duplicates Z: 14 13.031 1.603 0.724 0.828 0.923 0.615 CB 1.067 14 residues pruned to eliminate duplicates Z: 8 4.656 1.763 0.156 0.441 0.714 0.429 CB 1.285 Z: 14 6.476 1.702 0.391 0.466 0.846 0.462 CB 0.929 Z: 8 3.922 1.463 0.485 0.230 0.857 0.571 C 1.091 Z: 6 5.149 1.837 0.169 0.486 0.800 0.600 CB 1.360 Z: 19 27.519 1.816 0.868 0.895 0.944 0.778 CB 1.452 19 residues pruned to eliminate duplicates Z: 7 5.944 1.742 0.739 0.548 0.667 0.667 N 1.147 Z: 16 4.786 1.696 0.145 0.295 0.667 0.267 CB 1.200 Z: 13 16.440 2.026 0.412 0.891 1.000 0.833 CB 1.192 13 residues pruned to eliminate duplicates Z: 8 10.713 1.798 0.386 0.587 1.000 0.571 CB 1.495 10 residues pruned to eliminate duplicates Z: 21 32.846 2.139 0.638 0.827 1.000 0.800 CB 1.580 21 residues pruned to eliminate duplicates Z: 10 13.193 1.662 0.749 0.866 1.000 0.444 CB 1.107 9 residues pruned to eliminate duplicates Z: 8 9.488 1.691 0.853 0.704 1.000 0.714 CB 0.951 8 residues pruned to eliminate duplicates Z: 15 7.668 1.869 0.427 0.313 0.714 0.500 CB 1.323 15 residues pruned to eliminate duplicates Z: 8 8.459 1.806 0.647 0.532 0.857 0.714 CB 1.215 10 residues pruned to eliminate duplicates Z: 26 22.642 2.076 0.629 0.474 0.920 0.680 CB 1.494 17 residues pruned to eliminate duplicates Z: 20 28.412 1.782 0.918 0.887 0.947 0.684 N 1.452 20 residues pruned to eliminate duplicates Z: 12 21.086 2.084 0.423 0.849 1.000 1.000 CB 1.588 12 residues pruned to eliminate duplicates Z: 16 26.863 2.113 0.569 0.893 0.933 0.800 CB 1.609 16 residues pruned to eliminate duplicates Z: 10 13.415 1.739 0.609 0.842 0.889 0.667 CA 1.339 9 residues pruned to eliminate duplicates Z: 18 26.015 1.852 0.669 0.919 1.000 0.765 CB 1.438 13 residues pruned to eliminate duplicates Z: 10 5.783 1.967 0.745 0.890 0.889 0.889 CB 0.455 Z: 22 15.223 1.921 0.671 0.407 0.810 0.429 CB 1.409 22 residues pruned to eliminate duplicates Z: 9 8.837 1.920 0.541 0.458 0.750 0.750 CB 1.470 10 residues pruned to eliminate duplicates Z: 14 22.558 2.104 0.800 0.831 0.846 0.692 CB 1.467 14 residues pruned to eliminate duplicates Z: 9 10.185 1.791 0.336 0.710 1.000 0.750 CB 1.244 Z: 20 27.573 1.850 0.595 0.926 1.000 0.842 CB 1.504 20 residues pruned to eliminate duplicates Z: 11 12.850 1.570 0.614 0.852 1.000 0.800 CB 1.186 11 residues pruned to eliminate duplicates Z: 8 5.897 1.921 0.455 0.789 0.857 0.571 CB 0.722 7 1.688 1.609 0.578 0.780 0.667 0.667 CB 0.318 ? Z: 6 4.228 1.672 0.579 0.404 0.800 0.600 N 0.990 Z: 9 7.004 1.742 0.922 0.216 0.750 0.500 CB 1.377 Z: 11 10.660 2.004 0.693 0.433 0.900 0.600 CB 1.184 11 residues pruned to eliminate duplicates Z: 6 2.902 1.700 0.001 0.487 0.800 0.600 CB 0.966 Z: 22 25.542 2.012 0.445 0.873 0.905 0.810 CB 1.543 21 residues pruned to eliminate duplicates Z: 7 7.759 1.848 0.446 0.774 0.833 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 11 7.934 1.828 0.402 0.395 0.900 0.400 CB 1.216 Z: 8 7.690 1.837 0.886 0.328 0.714 0.571 O 1.419 8 residues pruned to eliminate duplicates Z: 11 11.223 1.642 0.306 0.910 1.000 1.000 CB 1.174 11 residues pruned to eliminate duplicates Z: 18 34.415 2.233 0.543 0.888 1.000 0.941 CB 1.745 18 residues pruned to eliminate duplicates Z: 7 5.138 1.795 0.382 0.352 0.833 0.500 N 1.192 Z: 24 10.894 1.924 0.394 0.371 0.739 0.435 CB 1.316 24 residues pruned to eliminate duplicates Z: 9 7.217 1.753 0.479 0.574 0.875 0.625 CB 1.048 Z: 7 4.138 1.480 0.636 0.513 0.667 0.500 O 1.033 Z: 10 10.497 1.802 0.624 0.804 0.778 0.556 CB 1.179 10 residues pruned to eliminate duplicates Z: 14 7.191 1.826 0.706 0.356 0.615 0.385 CB 1.216 14 residues pruned to eliminate duplicates Z: 23 12.113 1.981 0.292 0.388 0.864 0.545 CB 1.316 23 residues pruned to eliminate duplicates Z: 14 7.389 1.771 0.399 0.302 0.769 0.538 CB 1.339 Z: 7 9.058 1.791 0.330 0.856 1.000 0.833 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 9.125 1.726 0.513 0.815 1.000 0.625 CB 0.939 6 residues pruned to eliminate duplicates Z: 6 7.368 1.745 0.881 0.769 0.600 0.600 N 1.318 6 residues pruned to eliminate duplicates Z: 20 33.064 1.799 0.899 0.892 1.000 0.684 N 1.596 20 residues pruned to eliminate duplicates Z: 8 6.499 1.696 0.314 0.527 0.857 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 18 24.807 1.862 0.522 0.892 1.000 0.824 CB 1.525 18 residues pruned to eliminate duplicates Z: 6 6.533 1.890 0.502 0.502 0.800 0.400 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 6.598 1.850 0.084 0.633 1.000 0.800 CB 1.298 6 residues pruned to eliminate duplicates Z: 12 8.256 2.015 0.515 0.255 0.818 0.364 CB 1.319 11 residues pruned to eliminate duplicates Z: 10 6.395 1.813 0.565 0.490 0.889 0.444 CB 0.854 10 residues pruned to eliminate duplicates Z: 7 7.204 1.706 0.706 0.706 0.667 0.500 CB 1.257 Z: 14 7.163 1.588 0.534 0.573 0.846 0.462 CB 0.898 9 residues pruned to eliminate duplicates Z: 12 3.068 1.420 0.384 0.372 0.636 0.455 CB 0.848 Z: 21 29.824 2.053 0.630 0.913 1.000 0.900 CB 1.411 21 residues pruned to eliminate duplicates Z: 17 19.324 1.898 0.643 0.858 0.812 0.562 CB 1.403 17 residues pruned to eliminate duplicates Z: 8 3.547 1.849 0.397 0.136 0.714 0.429 CB 1.143 Z: 9 17.309 1.997 0.782 0.702 0.875 0.875 CB 1.635 9 residues pruned to eliminate duplicates Z: 8 6.582 1.733 0.154 0.499 1.000 0.571 CB 1.246 Z: 6 4.181 1.600 0.458 0.367 0.800 0.400 N 1.156 Z: 9 4.427 1.821 0.390 0.435 0.750 0.750 CB 0.882 Z: 7 8.359 1.905 0.564 0.690 0.833 0.667 CB 1.155 Z: 6 2.647 1.691 0.031 0.488 0.800 0.600 CB 0.859 Z: 20 27.926 2.107 0.606 0.882 0.947 0.842 CB 1.446 21 residues pruned to eliminate duplicates Z: 11 6.124 1.708 0.141 0.434 0.900 0.700 CB 1.183 11 residues pruned to eliminate duplicates Z: 7 2.723 1.332 0.445 0.319 0.667 0.500 N 1.057 Z: 16 11.011 1.708 0.565 0.386 0.867 0.600 N 1.384 14 residues pruned to eliminate duplicates Z: 16 8.971 1.758 0.458 0.494 0.800 0.600 CB 1.137 Z: 6 8.395 1.799 0.613 0.761 1.000 1.000 CB 1.027 Z: 9 6.336 1.916 0.729 0.601 0.750 0.750 CB 0.819 Z: 18 25.074 1.870 0.618 0.886 1.000 0.706 CB 1.450 19 residues pruned to eliminate duplicates Z: 6 5.344 1.674 0.292 0.861 0.800 0.800 CB 1.015 7 residues pruned to eliminate duplicates Z: 15 10.638 1.788 0.388 0.660 0.786 0.571 N 1.258 15 residues pruned to eliminate duplicates Z: 12 2.961 1.478 0.275 0.236 0.727 0.455 CB 0.885 Z: 6 3.942 1.797 -0.051 0.635 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 6 5.013 1.475 0.612 0.433 0.800 0.800 O 1.263 Z: 7 5.857 1.825 0.301 0.845 0.833 0.833 CB 0.899 Z: 7 4.551 1.552 0.350 0.439 0.833 0.500 CB 1.134 Z: 7 2.411 1.461 -0.150 0.653 0.833 0.833 CB 0.825 Z: 18 13.344 1.970 0.603 0.431 0.765 0.529 CB 1.439 18 residues pruned to eliminate duplicates Z: 8 16.741 1.896 0.985 0.803 1.000 0.857 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 11.262 1.811 0.482 0.738 1.000 0.600 CB 1.515 Z: 21 26.422 2.070 0.811 0.897 0.950 0.800 CB 1.188 21 residues pruned to eliminate duplicates Z: 20 25.708 2.080 0.381 0.897 1.000 0.947 CB 1.469 20 residues pruned to eliminate duplicates Z: 6 5.738 1.795 0.164 0.617 0.800 0.600 CB 1.375 Z: 7 2.890 1.436 0.126 0.427 0.833 0.333 CB 0.945 Z: 8 5.997 1.422 0.937 0.480 0.714 0.571 O 1.176 8 residues pruned to eliminate duplicates Z: 8 3.503 1.741 0.264 0.405 0.571 0.429 CB 1.163 Z: 6 9.028 1.773 0.868 0.764 0.800 0.600 N 1.206 6 residues pruned to eliminate duplicates Z: 11 7.566 1.736 0.127 0.628 1.000 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 7 3.284 1.426 0.076 0.619 1.000 0.333 CB 0.780 Z: 13 5.910 1.502 0.750 0.358 0.667 0.417 N 1.135 13 residues pruned to eliminate duplicates Z: 20 28.512 1.871 0.544 0.915 0.947 0.842 N 1.689 20 residues pruned to eliminate duplicates Z: 11 5.080 1.840 0.118 0.444 0.800 0.600 CB 1.034 Z: 7 7.055 1.713 0.192 0.840 1.000 0.833 N 1.052 Z: 7 4.407 1.844 0.179 0.439 0.833 0.500 CB 1.057 7 residues pruned to eliminate duplicates Z: 23 11.810 1.926 0.462 0.672 0.955 0.682 CB 0.799 15 residues pruned to eliminate duplicates Z: 11 14.509 1.733 0.900 0.865 0.800 0.500 CB 1.276 11 residues pruned to eliminate duplicates Z: 7 2.710 1.692 0.000 0.473 0.500 0.500 O 1.344 7 residues pruned to eliminate duplicates Z: 6 2.157 1.358 0.768 0.299 1.000 0.400 CB 0.503 Z: 6 2.791 1.390 0.433 0.466 0.800 0.800 CB 0.811 Z: 9 4.174 1.558 0.508 0.610 1.000 0.875 CB 0.566 Z: 6 3.027 1.577 -0.180 0.654 1.000 0.600 CB 0.908 Z: 9 3.577 1.519 0.419 0.418 0.625 0.500 CB 1.023 Z: 8 2.733 1.420 -0.083 0.347 0.857 0.286 CB 1.093 Z: 10 4.228 1.576 0.438 0.311 0.778 0.556 CB 0.987 Z: 7 3.344 1.499 0.556 0.809 0.833 0.667 CB 0.537 Z: 8 10.325 1.723 0.581 0.794 1.000 0.857 CB 1.107 12 residues pruned to eliminate duplicates Z: 17 5.290 1.609 0.233 0.343 0.812 0.562 CB 0.974 Z: 8 7.583 1.754 0.709 0.473 0.857 0.571 CB 1.146 Z: 9 2.872 1.639 0.057 0.348 0.750 0.375 CB 0.922 13 residues pruned to eliminate duplicates Z: 6 7.425 1.836 0.935 0.419 0.800 0.600 CA 1.272 6 residues pruned to eliminate duplicates Z: 10 11.956 1.877 0.376 0.885 1.000 1.000 CA 1.114 10 residues pruned to eliminate duplicates Z: 6 3.050 1.696 -0.222 0.553 1.000 0.800 CB 0.982 Z: 8 4.226 1.863 0.148 0.234 0.857 0.429 CB 1.187 Z: 29 13.590 1.859 0.599 0.310 0.821 0.464 CB 1.299 29 residues pruned to eliminate duplicates Z: 12 12.905 1.956 0.553 0.536 0.818 0.636 CB 1.510 12 residues pruned to eliminate duplicates Z: 9 5.006 1.637 0.649 0.558 0.750 0.625 CB 0.827 7 residues pruned to eliminate duplicates Z: 10 22.610 1.940 0.826 0.912 1.000 0.889 CB 1.506 10 residues pruned to eliminate duplicates Z: 7 5.572 1.523 0.514 0.541 0.833 0.333 N 1.137 Z: 9 2.475 1.460 0.346 0.204 0.750 0.375 N 0.843 Z: 9 6.920 1.759 0.354 0.481 0.875 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 5.566 1.691 0.272 0.460 0.750 0.333 CB 1.037 Z: 10 5.118 1.491 0.682 0.388 0.889 0.556 CB 0.862 Z: 8 6.936 1.747 0.061 0.835 1.000 0.714 CB 1.059 7 residues pruned to eliminate duplicates Z: 8 2.549 1.444 0.284 0.261 0.714 0.286 N 0.957 Z: 7 5.533 1.631 0.443 0.515 0.833 0.333 N 1.135 Z: 7 3.054 1.480 0.117 0.407 0.667 0.500 CA 1.247 Z: 6 9.838 1.821 0.505 0.749 1.000 0.600 CB 1.286 13 residues pruned to eliminate duplicates Z: 6 2.529 1.627 0.271 0.508 1.000 0.600 CB 0.542 6 residues pruned to eliminate duplicates Z: 7 2.717 1.696 0.274 0.231 0.667 0.667 CB 1.054 Z: 7 3.385 1.476 0.322 0.315 0.833 0.500 N 1.043 Z: 12 6.985 1.658 0.601 0.325 0.818 0.364 CB 1.175 12 residues pruned to eliminate duplicates Z: 7 3.801 1.795 0.011 0.409 0.833 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 8 2.623 1.518 0.405 0.444 0.571 0.429 CB 0.861 Z: 13 6.495 1.792 0.220 0.356 0.917 0.583 CB 1.093 11 residues pruned to eliminate duplicates Z: 8 7.086 1.614 0.322 0.506 1.000 0.429 CB 1.248 Z: 6 3.059 1.639 0.654 0.283 0.800 0.600 CB 0.806 Z: 7 6.931 1.918 0.416 0.711 1.000 0.833 CB 0.860 7 residues pruned to eliminate duplicates Z: 11 3.322 1.511 0.103 0.399 0.900 0.400 CB 0.779 Z: 18 6.396 1.790 0.044 0.479 0.765 0.471 CB 1.108 11 residues pruned to eliminate duplicates Z: 6 6.920 1.377 0.893 0.710 0.800 0.200 C 1.227 Z: 6 3.337 1.439 0.311 0.344 1.000 0.600 CA 0.937 Z: 7 6.372 1.627 0.418 0.535 0.833 0.667 CA 1.307 Z: 9 10.754 2.029 0.569 0.429 0.875 0.625 N 1.469 9 residues pruned to eliminate duplicates Z: 11 5.403 1.501 0.175 0.537 0.900 0.700 CB 1.038 10 residues pruned to eliminate duplicates Z: 9 7.380 1.676 0.506 0.653 1.000 0.875 CB 0.897 9 residues pruned to eliminate duplicates Z: 8 10.312 1.881 0.890 0.477 0.857 0.857 N 1.309 8 residues pruned to eliminate duplicates Z: 9 7.073 1.689 0.327 0.299 1.000 0.500 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 2.740 1.257 0.400 0.359 0.800 0.600 CB 1.014 Z: 10 9.078 1.760 0.510 0.361 0.889 0.667 CB 1.488 9 residues pruned to eliminate duplicates Z: 8 4.268 1.344 0.279 0.398 1.000 0.571 CB 1.045 4 residues pruned to eliminate duplicates Z: 9 3.836 1.705 0.371 0.306 0.750 0.250 CB 0.959 Z: 7 5.238 1.794 0.223 0.509 0.833 0.667 CB 1.159 Z: 9 5.734 1.762 0.409 0.415 0.875 0.500 CB 1.020 17 residues pruned to eliminate duplicates Z: 8 4.124 1.508 0.462 0.353 0.714 0.429 CB 1.160 Z: 7 6.335 1.596 0.613 0.551 0.833 0.667 CB 1.147 12 residues pruned to eliminate duplicates Z: 7 7.424 1.858 0.480 0.512 1.000 0.833 CB 1.089 6 residues pruned to eliminate duplicates Z: 6 3.395 1.791 0.586 0.298 0.600 0.400 N 1.117 Z: 6 2.212 1.218 0.343 0.373 0.800 0.400 O 0.866 Z: 10 8.887 1.798 0.758 0.586 0.889 0.667 CB 0.971 10 residues pruned to eliminate duplicates Z: 12 4.538 1.573 0.495 0.233 0.636 0.364 N 1.247 Z: 7 2.180 1.813 -0.071 0.338 0.667 0.500 CB 0.947 7 residues pruned to eliminate duplicates Z: 11 5.780 1.716 0.551 0.443 0.700 0.500 CB 1.040 8 residues pruned to eliminate duplicates Z: 10 5.101 1.804 0.023 0.370 0.778 0.556 CA 1.362 10 residues pruned to eliminate duplicates Z: 6 4.417 1.296 0.452 0.512 1.000 0.600 N 1.037 Z: 6 10.040 1.828 0.418 0.814 1.000 1.000 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 3.133 1.189 0.178 0.564 1.000 0.400 CA 0.940 Z: 28 26.934 2.091 0.437 0.527 0.963 0.593 CB 1.744 28 residues pruned to eliminate duplicates Z: 6 3.656 1.692 0.380 0.541 0.800 0.400 CB 0.841 Z: 10 4.189 1.644 0.502 0.329 0.778 0.556 N 0.877 7 residues pruned to eliminate duplicates Z: 7 2.057 1.240 0.385 0.361 0.667 0.167 CB 0.852 Z: 6 3.383 1.776 0.340 0.616 0.800 0.600 CB 0.712 Z: 7 3.925 1.431 0.981 0.481 0.667 0.333 N 0.864 Z: 23 15.842 1.726 0.665 0.487 0.864 0.682 CB 1.378 23 residues pruned to eliminate duplicates Z: 7 15.530 1.685 1.102 0.865 1.000 1.000 CA 1.311 Z: 25 24.088 1.961 0.753 0.671 0.917 0.792 CB 1.333 25 residues pruned to eliminate duplicates Z: 14 5.275 1.400 0.729 0.314 0.769 0.231 N 0.966 Z: 13 7.826 1.746 0.444 0.319 0.833 0.417 N 1.312 13 residues pruned to eliminate duplicates Z: 6 8.193 1.960 0.833 0.256 0.800 0.600 N 1.686 Z: 6 2.875 1.751 0.897 0.363 0.600 0.200 CB 0.748 Z: 10 5.433 1.744 0.203 0.358 0.889 0.556 CB 1.133 9 residues pruned to eliminate duplicates Z: 11 3.936 1.615 0.017 0.446 0.800 0.700 CB 1.001 11 residues pruned to eliminate duplicates Z: 8 3.270 1.470 0.827 0.104 0.714 0.286 N 1.067 Z: 11 3.138 1.330 0.402 0.480 0.700 0.600 CB 0.775 Z: 14 13.726 1.776 0.487 0.603 0.923 0.692 CB 1.416 Z: 12 4.944 1.741 0.083 0.463 0.727 0.455 CB 1.129 12 residues pruned to eliminate duplicates Z: 9 13.117 2.010 0.597 0.761 0.875 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 9 3.123 1.517 0.175 0.325 0.875 0.500 CB 0.858 9 residues pruned to eliminate duplicates Z: 6 3.483 1.461 -0.129 0.574 1.000 0.600 CA 1.139 6 residues pruned to eliminate duplicates Z: 6 4.696 1.720 0.026 0.534 1.000 0.600 CB 1.151 Z: 10 4.279 1.387 0.822 0.312 0.889 0.444 N 0.782 Z: 6 2.744 1.337 0.728 0.409 1.000 0.600 CB 0.584 Z: 6 3.388 1.762 0.245 0.330 0.600 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 9 5.841 1.730 0.090 0.690 0.875 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 3.717 1.435 0.360 0.298 0.875 0.500 CB 0.965 Z: 8 5.136 1.830 0.279 0.474 0.714 0.286 CB 1.193 8 residues pruned to eliminate duplicates Z: 6 4.225 1.315 0.272 0.535 1.000 0.600 CB 1.091 Z: 13 3.437 1.574 0.556 0.186 0.583 0.167 N 1.012 Z: 6 4.342 1.829 -0.010 0.404 1.000 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 7 2.167 1.265 0.525 0.369 0.667 0.667 CB 0.792 Z: 19 18.037 1.754 0.948 0.840 0.889 0.556 CB 1.045 19 residues pruned to eliminate duplicates Z: 9 5.811 1.728 0.584 0.589 0.875 0.625 CB 0.788 9 residues pruned to eliminate duplicates Z: 15 5.121 1.570 0.081 0.398 0.857 0.500 CB 1.047 19 residues pruned to eliminate duplicates 6 1.791 1.481 0.148 0.100 0.600 0.400 CA 1.309 ? Using tripeptides from previous cycle as seeds Z: 6 10.475 1.798 1.144 0.317 1.000 0.800 CA 1.487 Z: 6 5.138 1.604 0.800 0.548 1.000 0.600 CB 0.759 6 residues pruned to eliminate duplicates Z: 9 15.391 2.032 0.402 0.880 0.875 0.625 N 1.582 24 residues pruned to eliminate duplicates Z: 10 16.516 1.853 0.851 0.846 0.889 0.556 CB 1.341 8 residues pruned to eliminate duplicates Z: 11 17.307 1.847 0.543 0.827 1.000 0.600 N 1.447 11 residues pruned to eliminate duplicates Z: 10 19.808 2.048 0.442 0.901 1.000 0.556 CB 1.595 11 residues pruned to eliminate duplicates Z: 10 20.000 1.920 0.793 0.878 1.000 0.778 N 1.406 9 residues pruned to eliminate duplicates Z: 10 17.249 1.794 0.616 0.914 1.000 0.889 CB 1.403 10 residues pruned to eliminate duplicates Z: 10 17.445 1.938 0.615 0.819 1.000 0.778 CB 1.408 10 residues pruned to eliminate duplicates Z: 10 19.755 2.001 0.617 0.909 1.000 0.556 CB 1.445 11 residues pruned to eliminate duplicates Z: 6 3.323 1.729 0.960 0.126 0.600 0.400 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 3.189 1.863 0.488 0.347 0.667 0.333 CB 0.832 Z: 7 5.212 1.663 0.823 0.409 0.667 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 2.064 1.585 0.500 0.360 0.600 0.600 CB 0.753 6 residues pruned to eliminate duplicates Z: 8 4.132 1.836 0.255 0.278 0.714 0.286 CB 1.220 8 residues pruned to eliminate duplicates Z: 10 3.747 1.588 0.414 0.217 0.778 0.444 CB 0.997 10 residues pruned to eliminate duplicates Z: 8 5.967 1.660 0.567 0.276 0.857 0.286 CB 1.304 8 residues pruned to eliminate duplicates Z: 7 4.064 1.435 0.604 0.526 0.833 0.333 CB 0.843 Z: 7 3.769 1.226 0.852 0.344 1.000 0.833 CB 0.803 5 residues pruned to eliminate duplicates Z: 6 2.160 1.520 0.165 0.100 0.800 0.400 CB 1.136 Z: 7 4.465 1.466 0.568 0.454 0.833 0.667 N 0.997 7 residues pruned to eliminate duplicates Z: 6 5.822 2.068 0.385 0.572 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 7 3.513 1.516 0.275 0.368 0.833 0.500 N 1.026 7 residues pruned to eliminate duplicates Z: 8 6.840 1.601 0.614 0.454 0.857 0.429 O 1.223 8 residues pruned to eliminate duplicates Z: 8 8.145 1.598 0.622 0.800 0.857 0.571 CB 1.066 8 residues pruned to eliminate duplicates Z: 15 12.817 1.833 0.545 0.567 0.929 0.571 CB 1.221 18 residues pruned to eliminate duplicates Z: 11 14.506 1.633 0.614 0.885 1.000 0.800 CB 1.257 11 residues pruned to eliminate duplicates Z: 7 12.808 1.915 0.531 0.722 1.000 1.000 CA 1.460 7 residues pruned to eliminate duplicates Z: 13 10.116 1.863 0.409 0.511 0.833 0.750 CB 1.320 13 residues pruned to eliminate duplicates Z: 11 12.662 1.753 0.620 0.662 0.800 0.600 CB 1.516 11 residues pruned to eliminate duplicates Z: 9 10.835 1.851 0.434 0.749 0.875 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 4.154 1.832 0.043 0.428 0.625 0.625 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 3.656 1.628 0.547 0.410 0.800 0.400 CA 0.891 6 residues pruned to eliminate duplicates Z: 8 6.651 1.711 0.507 0.634 1.000 0.714 CB 0.860 9 residues pruned to eliminate duplicates 6 1.235 1.399 0.594 0.431 0.800 0.800 N 0.333 ? Z: 10 8.215 1.536 0.554 0.834 1.000 0.778 CB 0.860 6 residues pruned to eliminate duplicates Z: 6 3.389 1.993 0.290 0.547 0.400 0.200 CB 1.407 6 residues pruned to eliminate duplicates Z: 15 9.730 1.865 0.316 0.440 0.857 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 6 2.393 1.665 0.298 0.224 0.600 0.200 N 1.140 6 residues pruned to eliminate duplicates Z: 19 8.424 1.740 0.298 0.405 0.944 0.556 CB 1.029 19 residues pruned to eliminate duplicates Z: 10 5.836 1.785 0.207 0.296 0.889 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 11 6.216 1.750 0.164 0.375 0.900 0.700 N 1.226 11 residues pruned to eliminate duplicates Z: 16 10.904 1.855 0.475 0.443 0.933 0.667 CB 1.169 15 residues pruned to eliminate duplicates Z: 6 3.421 1.631 -0.045 0.390 1.000 0.600 CA 1.104 6 residues pruned to eliminate duplicates Z: 9 8.907 1.652 0.415 0.621 1.000 0.625 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 3.800 1.524 0.842 0.380 0.600 0.400 CA 1.147 6 residues pruned to eliminate duplicates Z: 8 12.156 1.820 0.799 0.608 0.857 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 7 8.584 1.884 0.726 0.553 0.667 0.667 N 1.535 7 residues pruned to eliminate duplicates Z: 7 12.120 1.879 0.884 0.695 0.833 0.833 N 1.403 14 residues pruned to eliminate duplicates Z: 7 6.211 1.569 0.421 0.408 1.000 0.667 CB 1.253 Z: 7 8.602 1.759 0.749 0.380 1.000 0.167 CB 1.297 6 residues pruned to eliminate duplicates Z: 7 5.556 1.814 0.269 0.334 1.000 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 14 12.191 1.754 0.638 0.476 0.923 0.462 CB 1.307 15 residues pruned to eliminate duplicates Z: 6 3.777 1.461 0.712 0.337 1.000 0.000 N 0.807 6 residues pruned to eliminate duplicates Z: 6 5.688 1.542 0.991 0.407 1.000 0.600 N 0.913 Z: 6 3.471 1.330 0.186 0.457 1.000 0.800 CA 1.028 Z: 8 4.466 1.433 0.480 0.689 0.857 0.714 CB 0.781 7 residues pruned to eliminate duplicates Z: 9 6.425 1.523 0.412 0.611 0.875 0.250 N 1.086 9 residues pruned to eliminate duplicates Z: 7 3.837 1.720 0.187 0.397 0.833 0.000 CB 1.026 7 residues pruned to eliminate duplicates Z: 11 6.380 1.812 0.053 0.395 1.000 0.200 CB 1.181 11 residues pruned to eliminate duplicates Z: 14 5.108 1.743 0.209 0.375 0.923 0.538 CB 0.832 14 residues pruned to eliminate duplicates Z: 12 6.861 1.811 0.201 0.431 0.909 0.273 CB 1.124 12 residues pruned to eliminate duplicates Z: 14 8.264 1.820 0.347 0.364 1.000 0.538 CB 1.083 13 residues pruned to eliminate duplicates Z: 6 3.328 1.583 0.231 0.439 0.800 0.400 O 1.017 6 residues pruned to eliminate duplicates Z: 14 4.789 1.809 0.015 0.328 0.692 0.462 CB 1.262 14 residues pruned to eliminate duplicates Z: 8 4.530 1.809 0.244 0.482 0.714 0.571 CB 1.084 8 residues pruned to eliminate duplicates Z: 13 8.700 1.952 0.398 0.380 0.833 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 7 3.057 1.577 0.612 0.168 0.667 0.333 O 1.103 Z: 6 4.021 1.704 0.694 0.237 0.800 0.400 N 1.056 6 residues pruned to eliminate duplicates Z: 7 3.043 1.444 0.053 0.274 1.000 0.333 CB 1.055 6 residues pruned to eliminate duplicates Z: 7 6.530 1.615 0.457 0.501 1.000 0.500 N 1.131 11 residues pruned to eliminate duplicates Z: 7 4.381 1.387 0.438 0.413 1.000 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 25 11.866 1.911 0.285 0.367 0.875 0.667 CB 1.300 25 residues pruned to eliminate duplicates Z: 14 11.102 2.025 0.244 0.366 1.000 0.769 CB 1.412 14 residues pruned to eliminate duplicates Z: 16 12.075 2.000 0.325 0.437 0.933 0.533 CB 1.346 16 residues pruned to eliminate duplicates Z: 16 11.924 2.078 0.328 0.343 0.933 0.800 CB 1.419 16 residues pruned to eliminate duplicates Z: 28 11.995 1.925 0.321 0.324 0.852 0.556 CB 1.293 28 residues pruned to eliminate duplicates Z: 17 11.913 2.066 0.441 0.348 0.875 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 22 11.287 2.025 0.374 0.322 0.810 0.381 CB 1.330 22 residues pruned to eliminate duplicates Z: 47 21.622 2.078 0.247 0.478 0.848 0.609 CB 1.484 47 residues pruned to eliminate duplicates Z: 17 14.942 2.104 0.398 0.456 0.875 0.688 CB 1.517 17 residues pruned to eliminate duplicates Z: 38 20.842 2.035 0.481 0.380 0.838 0.514 CB 1.542 38 residues pruned to eliminate duplicates Z: 36 30.513 2.137 0.408 0.606 0.886 0.600 CB 1.750 36 residues pruned to eliminate duplicates Z: 25 15.680 1.974 0.702 0.558 0.750 0.583 CB 1.200 25 residues pruned to eliminate duplicates Z: 27 19.753 2.130 0.278 0.586 0.808 0.654 CB 1.623 27 residues pruned to eliminate duplicates Z: 43 21.406 2.103 0.362 0.429 0.857 0.548 CB 1.448 43 residues pruned to eliminate duplicates Z: 24 14.070 1.979 0.327 0.439 0.826 0.522 CB 1.440 24 residues pruned to eliminate duplicates Z: 14 12.028 1.933 0.525 0.364 0.769 0.615 N 1.703 14 residues pruned to eliminate duplicates Z: 17 13.361 1.953 0.564 0.451 0.812 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 22 26.009 2.163 0.387 0.613 0.952 0.762 CB 1.784 22 residues pruned to eliminate duplicates Z: 23 10.363 1.929 0.395 0.275 0.773 0.545 CB 1.371 23 residues pruned to eliminate duplicates Z: 28 34.158 2.185 0.546 0.693 0.926 0.667 CB 1.762 28 residues pruned to eliminate duplicates Z: 22 26.176 2.171 0.493 0.564 0.952 0.714 CB 1.740 22 residues pruned to eliminate duplicates Z: 44 22.355 2.080 0.433 0.439 0.814 0.535 CB 1.495 44 residues pruned to eliminate duplicates Z: 33 32.741 2.120 0.607 0.593 0.938 0.594 CB 1.659 33 residues pruned to eliminate duplicates Z: 29 30.249 2.202 0.651 0.628 0.857 0.679 CB 1.626 29 residues pruned to eliminate duplicates Z: 28 36.242 2.204 0.533 0.743 0.926 0.852 CB 1.793 28 residues pruned to eliminate duplicates Z: 31 29.399 2.161 0.629 0.618 0.867 0.633 CB 1.574 31 residues pruned to eliminate duplicates Z: 23 27.085 2.142 0.743 0.519 0.864 0.636 N 1.758 23 residues pruned to eliminate duplicates Z: 28 27.301 2.127 0.431 0.622 0.889 0.704 CB 1.731 28 residues pruned to eliminate duplicates Z: 31 34.115 2.104 0.787 0.631 0.867 0.567 CB 1.691 31 residues pruned to eliminate duplicates Z: 27 33.017 2.142 0.672 0.726 0.885 0.731 CB 1.668 27 residues pruned to eliminate duplicates Z: 29 38.042 2.168 0.891 0.701 0.893 0.786 CB 1.636 30 residues pruned to eliminate duplicates Z: 19 42.261 2.221 0.913 0.918 1.000 0.889 CB 1.653 19 residues pruned to eliminate duplicates Z: 20 42.728 2.185 0.849 0.903 1.000 0.842 CB 1.730 20 residues pruned to eliminate duplicates Z: 19 37.858 2.207 0.673 0.931 1.000 0.778 CB 1.689 19 residues pruned to eliminate duplicates Z: 51 31.861 2.108 0.493 0.555 0.880 0.660 CB 1.542 51 residues pruned to eliminate duplicates Z: 10 12.406 2.085 0.625 0.558 0.667 0.556 N 1.730 10 residues pruned to eliminate duplicates Z: 53 35.414 2.117 0.557 0.578 0.904 0.692 CB 1.529 53 residues pruned to eliminate duplicates Z: 31 35.130 2.181 0.537 0.698 0.933 0.667 CB 1.711 31 residues pruned to eliminate duplicates Z: 17 33.278 2.228 1.012 0.832 0.875 0.812 CB 1.592 17 residues pruned to eliminate duplicates Z: 9 3.512 1.791 0.330 0.181 0.625 0.250 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 3.992 1.411 0.804 0.370 0.800 0.400 CA 1.009 Z: 6 2.726 1.483 0.209 0.437 0.800 0.400 O 0.908 6 residues pruned to eliminate duplicates Z: 9 10.451 1.731 0.854 0.767 1.000 0.875 CB 0.909 9 residues pruned to eliminate duplicates Z: 6 4.728 1.513 0.975 0.443 1.000 0.800 N 0.751 6 residues pruned to eliminate duplicates Z: 7 11.568 1.980 0.667 0.604 0.833 0.667 CB 1.555 14 residues pruned to eliminate duplicates Z: 6 3.977 1.478 0.742 0.464 0.600 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 9 7.948 1.945 0.177 0.413 1.000 0.625 CB 1.344 10 residues pruned to eliminate duplicates Z: 18 21.134 1.810 0.692 0.903 1.000 0.824 CB 1.193 18 residues pruned to eliminate duplicates Z: 18 12.301 1.741 0.743 0.619 0.824 0.706 CB 1.067 18 residues pruned to eliminate duplicates Z: 9 11.888 1.883 0.509 0.616 1.000 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 9 15.175 1.911 0.724 0.646 1.000 0.625 CB 1.421 9 residues pruned to eliminate duplicates Z: 17 20.865 1.856 0.665 0.826 0.938 0.750 N 1.358 17 residues pruned to eliminate duplicates Z: 16 14.721 1.734 0.751 0.765 0.800 0.600 CB 1.237 16 residues pruned to eliminate duplicates Z: 18 21.825 1.857 0.692 0.884 0.941 0.765 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 12.735 1.753 0.418 0.853 0.800 0.800 N 1.221 16 residues pruned to eliminate duplicates Z: 16 14.527 1.726 0.599 0.796 0.867 0.800 CB 1.210 16 residues pruned to eliminate duplicates Z: 13 19.205 1.893 0.717 0.835 0.917 0.750 N 1.394 13 residues pruned to eliminate duplicates Z: 17 14.190 1.803 0.621 0.624 0.875 0.625 CB 1.235 17 residues pruned to eliminate duplicates Z: 12 11.292 1.795 0.650 0.581 0.909 0.727 CB 1.170 12 residues pruned to eliminate duplicates Z: 18 13.899 1.727 0.689 0.661 0.882 0.647 CB 1.128 18 residues pruned to eliminate duplicates Z: 14 10.252 1.863 0.561 0.618 0.846 0.538 CB 1.033 14 residues pruned to eliminate duplicates Z: 19 26.249 1.811 0.937 0.912 1.000 0.722 CB 1.249 19 residues pruned to eliminate duplicates Z: 19 26.238 1.806 0.850 0.893 1.000 0.778 N 1.329 19 residues pruned to eliminate duplicates Z: 9 6.449 1.804 0.434 0.409 0.875 0.375 CB 1.108 10 residues pruned to eliminate duplicates Z: 6 6.698 1.851 0.636 0.289 1.000 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 11 4.383 1.760 0.173 0.333 0.800 0.300 CB 1.008 7 residues pruned to eliminate duplicates Z: 7 4.414 2.026 0.189 0.189 0.833 0.167 CA 1.302 7 residues pruned to eliminate duplicates Z: 8 7.934 2.229 0.405 0.315 0.857 0.714 CB 1.370 8 residues pruned to eliminate duplicates Z: 12 8.637 2.033 0.664 0.196 0.818 0.455 CB 1.352 12 residues pruned to eliminate duplicates Z: 10 8.530 2.133 0.710 0.334 0.667 0.444 N 1.403 10 residues pruned to eliminate duplicates Z: 11 12.623 1.955 0.675 0.379 1.000 0.400 CB 1.388 11 residues pruned to eliminate duplicates Z: 12 11.049 2.041 0.745 0.322 0.909 0.364 CB 1.252 12 residues pruned to eliminate duplicates Z: 11 10.653 2.093 0.742 0.301 0.800 0.400 CB 1.443 11 residues pruned to eliminate duplicates Z: 10 6.138 1.960 0.305 0.325 0.778 0.333 CB 1.246 10 residues pruned to eliminate duplicates Z: 27 21.541 2.035 0.511 0.522 0.923 0.692 CB 1.457 27 residues pruned to eliminate duplicates Z: 28 21.497 2.019 0.666 0.416 0.889 0.630 CB 1.511 28 residues pruned to eliminate duplicates Z: 27 17.459 1.998 0.721 0.311 0.808 0.423 CB 1.522 35 residues pruned to eliminate duplicates Z: 22 22.898 2.086 0.493 0.578 0.952 0.714 CB 1.563 22 residues pruned to eliminate duplicates Z: 16 15.943 2.079 0.516 0.520 0.867 0.800 CB 1.477 16 residues pruned to eliminate duplicates Z: 14 14.953 2.046 0.494 0.416 0.923 0.538 N 1.604 14 residues pruned to eliminate duplicates Z: 28 14.170 1.984 0.510 0.405 0.778 0.519 CB 1.293 28 residues pruned to eliminate duplicates Z: 21 21.953 2.077 0.602 0.650 0.900 0.750 CB 1.425 21 residues pruned to eliminate duplicates Z: 16 15.591 1.985 0.512 0.486 0.933 0.800 CB 1.458 16 residues pruned to eliminate duplicates Z: 17 13.088 2.023 0.568 0.494 0.875 0.688 CB 1.186 17 residues pruned to eliminate duplicates Z: 31 25.252 2.082 0.477 0.761 0.933 0.833 CB 1.274 31 residues pruned to eliminate duplicates Z: 29 26.112 2.062 0.637 0.643 0.964 0.679 CB 1.327 29 residues pruned to eliminate duplicates Z: 20 22.116 2.101 0.626 0.564 0.947 0.684 CB 1.474 20 residues pruned to eliminate duplicates Z: 22 26.232 2.071 0.744 0.662 0.952 0.857 CB 1.432 22 residues pruned to eliminate duplicates Z: 31 31.136 2.100 0.657 0.724 0.933 0.767 CB 1.430 31 residues pruned to eliminate duplicates Z: 39 22.624 2.047 0.568 0.483 0.868 0.684 CB 1.340 39 residues pruned to eliminate duplicates Z: 31 27.945 2.079 0.499 0.755 0.967 0.833 CB 1.350 31 residues pruned to eliminate duplicates Z: 41 30.860 2.105 0.617 0.564 0.925 0.625 CB 1.456 41 residues pruned to eliminate duplicates Z: 31 27.595 2.047 0.772 0.616 0.900 0.700 CB 1.382 31 residues pruned to eliminate duplicates Z: 39 33.179 2.098 0.816 0.555 0.895 0.658 CB 1.497 39 residues pruned to eliminate duplicates Z: 39 29.451 1.932 0.685 0.612 0.895 0.684 CB 1.475 39 residues pruned to eliminate duplicates Z: 43 31.533 2.045 0.714 0.605 0.857 0.667 CB 1.466 43 residues pruned to eliminate duplicates Z: 41 31.821 2.099 0.739 0.552 0.900 0.650 CB 1.456 41 residues pruned to eliminate duplicates Z: 42 30.964 2.038 0.742 0.531 0.951 0.561 CB 1.389 42 residues pruned to eliminate duplicates Z: 38 25.457 1.951 0.725 0.639 0.892 0.622 CB 1.225 38 residues pruned to eliminate duplicates Z: 34 32.782 2.023 0.780 0.701 0.939 0.636 CB 1.405 34 residues pruned to eliminate duplicates Z: 33 27.864 2.047 0.555 0.705 0.938 0.719 CB 1.370 33 residues pruned to eliminate duplicates Z: 42 33.292 2.028 0.708 0.636 0.927 0.732 CB 1.426 53 residues pruned to eliminate duplicates Z: 21 29.513 2.070 0.853 0.894 1.000 0.800 CB 1.235 21 residues pruned to eliminate duplicates Z: 16 9.936 1.656 0.586 0.482 0.867 0.600 CB 1.148 17 residues pruned to eliminate duplicates Z: 6 7.184 1.771 0.733 0.385 1.000 0.600 CB 1.183 Z: 10 4.699 1.500 0.937 0.410 0.667 0.333 N 0.888 16 residues pruned to eliminate duplicates Z: 6 5.202 1.552 0.753 0.639 0.800 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 14 7.619 1.715 0.371 0.453 0.846 0.769 CB 1.114 15 residues pruned to eliminate duplicates 6 1.813 1.214 0.615 0.354 0.800 0.600 N 0.606 ? Z: 6 2.070 1.460 0.126 0.439 1.000 0.400 CB 0.600 6 residues pruned to eliminate duplicates Z: 8 3.775 1.522 0.816 0.455 0.571 0.571 N 0.946 8 residues pruned to eliminate duplicates Z: 17 9.500 1.654 0.647 0.527 0.875 0.625 CB 0.970 18 residues pruned to eliminate duplicates Z: 8 2.799 1.640 0.231 0.526 0.714 0.571 CB 0.715 8 residues pruned to eliminate duplicates Z: 15 8.506 1.664 0.257 0.520 0.929 0.714 CB 1.147 26 residues pruned to eliminate duplicates Z: 21 28.771 1.787 0.729 0.920 1.000 0.950 CB 1.466 21 residues pruned to eliminate duplicates Z: 21 28.502 1.783 0.724 0.920 1.000 0.800 N 1.460 21 residues pruned to eliminate duplicates Z: 21 30.006 1.821 0.915 0.866 0.950 0.800 N 1.482 21 residues pruned to eliminate duplicates Z: 18 11.496 1.843 0.648 0.452 0.824 0.647 CB 1.172 18 residues pruned to eliminate duplicates Z: 9 11.169 1.967 0.412 0.655 0.875 0.625 N 1.407 9 residues pruned to eliminate duplicates Z: 11 10.867 1.844 0.775 0.579 0.700 0.600 N 1.390 11 residues pruned to eliminate duplicates Z: 9 10.841 1.918 0.481 0.676 0.875 0.750 N 1.311 9 residues pruned to eliminate duplicates Z: 14 20.460 1.937 0.864 0.592 0.923 0.692 CB 1.559 14 residues pruned to eliminate duplicates Z: 14 18.331 1.862 0.517 0.711 0.923 0.692 N 1.611 14 residues pruned to eliminate duplicates Z: 14 20.706 1.866 0.701 0.777 0.846 0.462 O 1.675 14 residues pruned to eliminate duplicates Z: 19 24.854 1.894 0.732 0.722 0.889 0.667 N 1.643 19 residues pruned to eliminate duplicates Z: 19 30.292 1.815 0.966 0.855 1.000 0.722 CB 1.476 20 residues pruned to eliminate duplicates Z: 19 31.658 1.848 0.902 0.901 1.000 0.778 N 1.515 19 residues pruned to eliminate duplicates Z: 15 15.527 1.873 0.957 0.570 0.857 0.571 N 1.234 15 residues pruned to eliminate duplicates Z: 17 14.312 1.759 0.762 0.515 0.875 0.500 N 1.300 17 residues pruned to eliminate duplicates Z: 13 16.746 1.703 0.847 0.672 0.917 0.417 O 1.431 13 residues pruned to eliminate duplicates Z: 19 14.116 1.689 0.680 0.558 0.889 0.333 CB 1.247 19 residues pruned to eliminate duplicates Z: 6 5.261 1.698 0.499 0.285 0.800 0.200 CA 1.471 Z: 7 5.573 1.766 0.069 0.675 0.833 0.833 N 1.230 10 residues pruned to eliminate duplicates Z: 8 9.467 1.768 0.228 0.809 1.000 0.714 CB 1.259 8 residues pruned to eliminate duplicates Z: 6 3.352 1.584 -0.028 0.648 0.800 0.400 N 1.060 6 residues pruned to eliminate duplicates Z: 12 8.159 1.571 0.566 0.586 0.818 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 13 5.532 1.593 0.040 0.575 0.833 0.500 N 1.077 13 residues pruned to eliminate duplicates Z: 12 9.207 1.658 0.549 0.585 0.818 0.364 CB 1.218 11 residues pruned to eliminate duplicates Z: 8 7.231 1.680 0.426 0.794 0.857 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 6.138 1.712 0.171 0.500 1.000 1.000 CB 1.368 414 residues left after pruning, divided into chains as follows: A: 15 B: 8 C: 9 D: 7 E: 6 F: 9 G: 8 H: 6 I: 8 J: 6 K: 7 L: 7 M: 6 N: 10 O: 8 P: 8 Q: 13 R: 20 S: 10 T: 14 U: 8 V: 14 W: 54 X: 7 Y: 7 Z: 8 Z: 18 Z: 44 Z: 24 Z: 30 Z: 9 Z: 6 CC for partial structure against native data = 21.93 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.618, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3381 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 726 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 32.830 2.144 0.547 0.904 0.944 0.833 CB 1.759 B: 11 9.459 2.058 0.813 0.298 0.900 0.400 CB 1.117 C: 8 15.646 1.943 0.662 0.858 1.000 1.000 CB 1.349 D: 18 36.769 2.210 0.654 0.931 1.000 0.882 CB 1.705 19 residues pruned to eliminate duplicates E: 19 34.080 2.188 0.637 0.899 1.000 0.944 CB 1.603 18 residues pruned to eliminate duplicates F: 6 9.739 2.084 0.548 0.404 1.000 0.800 CB 1.493 G: 14 13.696 2.090 0.219 0.497 0.923 0.846 CA 1.621 H: 9 16.464 1.959 0.658 0.913 1.000 1.000 N 1.268 8 residues pruned to eliminate duplicates I: 7 7.807 1.830 0.421 0.675 1.000 0.500 CB 1.043 J: 8 10.192 2.300 0.527 0.517 0.714 0.714 CB 1.510 8 residues pruned to eliminate duplicates K: 11 23.753 1.980 0.823 0.905 1.000 0.900 CB 1.482 L: 9 14.257 1.873 0.774 0.837 0.875 0.625 CB 1.297 9 residues pruned to eliminate duplicates M: 19 26.011 2.179 0.361 0.887 0.944 0.722 CB 1.579 19 residues pruned to eliminate duplicates N: 19 22.749 1.899 0.633 0.875 1.000 0.833 CB 1.258 11 residues pruned to eliminate duplicates O: 9 11.523 1.898 0.546 0.909 1.000 0.625 CB 0.985 9 residues pruned to eliminate duplicates P: 9 13.384 1.667 0.819 0.804 1.000 0.750 CA 1.196 Q: 8 6.504 1.666 0.269 0.568 0.857 0.714 CB 1.270 R: 9 7.743 2.149 0.359 0.836 1.000 0.875 CB 0.702 S: 28 33.804 2.197 0.458 0.714 0.926 0.667 CB 1.807 32 residues pruned to eliminate duplicates T: 22 33.762 1.994 1.193 0.826 0.952 0.667 CB 1.334 22 residues pruned to eliminate duplicates U: 9 15.020 2.222 0.840 0.435 0.875 0.625 CB 1.589 9 residues pruned to eliminate duplicates V: 11 22.579 2.100 0.537 0.889 1.000 0.800 CB 1.592 12 residues pruned to eliminate duplicates W: 17 31.440 2.170 0.440 0.875 1.000 0.812 CB 1.829 17 residues pruned to eliminate duplicates X: 21 30.599 2.092 0.598 0.899 0.950 0.900 CB 1.540 21 residues pruned to eliminate duplicates Y: 8 10.488 1.733 0.407 0.723 1.000 1.000 CA 1.329 Z: 8 12.975 2.075 0.198 0.817 1.000 0.857 CB 1.498 8 residues pruned to eliminate duplicates Z: 12 15.329 1.871 0.287 0.894 0.909 0.909 CB 1.516 12 residues pruned to eliminate duplicates Z: 9 6.348 1.996 0.158 0.472 0.875 0.500 CB 1.142 Z: 12 10.853 1.902 0.261 0.753 0.909 0.727 CB 1.197 Z: 7 2.730 1.886 0.716 0.643 0.667 0.667 CB 0.452 7 residues pruned to eliminate duplicates Z: 9 10.886 1.693 0.425 0.908 1.000 1.000 CB 1.134 9 residues pruned to eliminate duplicates Z: 10 21.254 2.160 0.541 0.907 1.000 1.000 CB 1.513 12 residues pruned to eliminate duplicates Z: 9 5.096 1.838 -0.042 0.465 0.750 0.500 CB 1.414 Z: 21 29.958 2.105 0.603 0.928 1.000 0.800 CB 1.390 10 residues pruned to eliminate duplicates Z: 10 6.609 1.775 0.344 0.502 0.889 0.667 CB 1.037 Z: 8 3.598 1.809 0.218 0.247 0.714 0.286 CB 1.158 Z: 12 12.372 1.818 0.796 0.777 0.636 0.545 CB 1.406 12 residues pruned to eliminate duplicates Z: 9 14.603 1.860 0.552 0.906 1.000 1.000 CB 1.273 9 residues pruned to eliminate duplicates Z: 12 20.311 1.968 0.611 0.883 1.000 0.818 CB 1.396 12 residues pruned to eliminate duplicates Z: 19 27.799 2.085 0.648 0.877 0.944 0.833 CB 1.466 19 residues pruned to eliminate duplicates Z: 13 13.100 1.783 0.777 0.842 0.750 0.583 CB 1.186 7 residues pruned to eliminate duplicates Z: 21 33.561 2.072 0.964 0.866 1.000 0.700 CB 1.351 21 residues pruned to eliminate duplicates Z: 6 13.317 2.127 0.736 0.762 0.800 0.600 CB 1.597 9 residues pruned to eliminate duplicates Z: 8 3.012 1.852 0.433 0.345 0.714 0.571 CB 0.710 Z: 12 19.174 2.118 0.214 0.893 1.000 1.000 CA 1.613 12 residues pruned to eliminate duplicates Z: 8 3.684 1.599 0.455 0.267 0.857 0.286 CB 0.910 8 residues pruned to eliminate duplicates Z: 18 23.939 1.874 0.859 0.853 0.824 0.647 CA 1.495 13 residues pruned to eliminate duplicates Z: 13 6.403 1.970 0.478 0.881 0.917 0.833 CB 0.502 3 residues pruned to eliminate duplicates Z: 31 16.390 1.953 0.639 0.334 0.867 0.467 CB 1.292 22 residues pruned to eliminate duplicates Z: 17 6.512 1.685 0.366 0.320 0.688 0.500 CB 1.254 Z: 19 32.603 2.130 0.688 0.886 1.000 0.944 CB 1.542 19 residues pruned to eliminate duplicates Z: 23 25.591 1.932 0.565 0.884 0.955 0.864 CB 1.366 23 residues pruned to eliminate duplicates Z: 19 13.574 2.030 0.605 0.379 0.944 0.556 CB 1.182 12 residues pruned to eliminate duplicates Z: 8 7.429 1.782 0.266 0.678 1.000 0.714 CB 1.057 Z: 9 10.441 1.743 0.227 0.863 1.000 0.875 N 1.266 Z: 19 31.445 2.209 0.550 0.895 1.000 0.778 CB 1.552 19 residues pruned to eliminate duplicates Z: 18 11.449 2.060 0.272 0.362 0.941 0.588 CB 1.305 18 residues pruned to eliminate duplicates Z: 6 3.474 1.695 0.641 0.515 0.400 0.400 CB 1.375 Z: 15 10.200 1.938 0.462 0.406 0.857 0.571 CB 1.239 Z: 7 8.149 1.911 0.489 0.521 0.833 0.667 CB 1.374 9 residues pruned to eliminate duplicates Z: 21 9.280 1.807 0.375 0.371 0.800 0.500 CB 1.199 Z: 7 10.262 2.044 0.223 0.620 1.000 0.833 CB 1.496 Z: 7 4.650 1.862 0.421 0.317 0.667 0.333 CB 1.317 Z: 19 21.408 1.947 0.567 0.880 0.944 0.611 CB 1.270 19 residues pruned to eliminate duplicates Z: 7 3.782 1.785 -0.105 0.467 0.833 0.500 CB 1.200 Z: 15 15.717 2.026 0.731 0.519 0.929 0.786 CB 1.265 15 residues pruned to eliminate duplicates Z: 8 2.271 1.583 0.420 0.373 0.571 0.429 CB 0.765 Z: 11 8.565 1.814 0.506 0.556 0.800 0.600 CB 1.174 Z: 10 7.550 1.613 0.323 0.536 0.889 0.667 CB 1.281 Z: 21 28.761 2.071 0.748 0.863 0.950 0.750 CB 1.372 21 residues pruned to eliminate duplicates Z: 19 20.972 1.787 0.562 0.821 0.889 0.556 CB 1.508 18 residues pruned to eliminate duplicates Z: 22 16.499 1.862 0.124 0.924 1.000 0.905 CB 1.208 22 residues pruned to eliminate duplicates Z: 6 2.134 1.597 0.721 0.293 0.600 0.400 O 0.730 Z: 10 13.588 1.663 0.863 0.724 0.889 0.444 CB 1.343 9 residues pruned to eliminate duplicates Z: 9 6.151 1.731 0.120 0.596 1.000 0.500 CB 1.024 8 residues pruned to eliminate duplicates Z: 6 2.189 1.612 0.051 0.477 0.800 0.400 CB 0.739 Z: 15 22.918 2.058 0.648 0.874 1.000 0.500 CB 1.314 15 residues pruned to eliminate duplicates Z: 20 25.026 1.834 0.521 0.921 1.000 0.947 CA 1.448 19 residues pruned to eliminate duplicates Z: 16 9.450 2.043 0.414 0.663 0.800 0.600 CB 0.908 15 residues pruned to eliminate duplicates Z: 10 6.175 2.013 0.191 0.377 0.778 0.556 CB 1.258 12 residues pruned to eliminate duplicates Z: 17 33.047 2.204 0.725 0.867 0.938 0.562 CB 1.695 17 residues pruned to eliminate duplicates Z: 6 4.793 1.604 0.136 0.673 0.800 0.800 CB 1.254 Z: 9 8.734 1.629 0.407 0.822 0.875 0.750 CB 1.165 9 residues pruned to eliminate duplicates Z: 18 21.490 1.940 0.583 0.889 0.941 0.765 CB 1.298 19 residues pruned to eliminate duplicates Z: 8 5.947 2.115 0.348 0.658 0.857 0.714 CB 0.794 8 residues pruned to eliminate duplicates Z: 31 21.013 2.033 0.591 0.395 0.900 0.633 CB 1.472 31 residues pruned to eliminate duplicates Z: 9 7.602 1.846 0.449 0.663 0.875 0.750 CB 0.987 7 residues pruned to eliminate duplicates Z: 11 10.214 1.962 0.147 0.534 1.000 0.500 CB 1.388 9 residues pruned to eliminate duplicates Z: 9 4.870 1.684 0.134 0.625 1.000 0.500 CB 0.802 9 residues pruned to eliminate duplicates Z: 7 11.968 1.767 0.617 0.720 1.000 1.000 CB 1.401 Z: 17 23.624 1.946 0.599 0.880 1.000 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 22 26.409 2.037 0.528 0.922 1.000 0.810 CB 1.303 22 residues pruned to eliminate duplicates Z: 9 11.021 1.811 0.280 0.846 0.875 0.750 N 1.428 9 residues pruned to eliminate duplicates Z: 9 4.239 1.867 0.112 0.278 0.875 0.500 CB 1.061 9 residues pruned to eliminate duplicates Z: 11 11.682 1.923 0.482 0.786 0.900 0.800 CB 1.119 11 residues pruned to eliminate duplicates Z: 13 7.277 1.812 0.621 0.425 0.667 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 22 22.818 2.145 0.553 0.631 0.857 0.810 CB 1.542 22 residues pruned to eliminate duplicates Z: 16 10.654 1.929 0.234 0.467 0.867 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 9 5.020 1.599 0.344 0.804 0.625 0.500 N 1.013 9 residues pruned to eliminate duplicates Z: 10 17.052 1.810 0.585 0.900 1.000 0.778 N 1.416 9 residues pruned to eliminate duplicates Z: 8 3.979 1.799 0.428 0.496 0.571 0.571 N 1.028 8 residues pruned to eliminate duplicates Z: 6 10.504 1.872 0.398 0.835 1.000 1.000 CA 1.344 8 residues pruned to eliminate duplicates Z: 7 3.674 1.766 0.786 0.787 0.667 0.667 CB 0.554 Z: 9 12.584 1.724 0.685 0.845 1.000 0.625 CA 1.138 9 residues pruned to eliminate duplicates Z: 12 8.206 1.829 0.486 0.471 0.727 0.364 CB 1.289 Z: 6 6.185 1.633 0.541 0.672 0.800 0.800 O 1.172 Z: 6 15.943 1.979 0.718 0.840 1.000 0.800 CB 1.564 Z: 6 12.962 1.991 0.497 0.803 1.000 1.000 CB 1.493 Z: 13 21.944 1.983 0.688 0.895 0.917 0.917 CB 1.480 13 residues pruned to eliminate duplicates Z: 7 4.936 1.441 0.322 0.749 1.000 0.833 CB 0.847 7 residues pruned to eliminate duplicates Z: 26 10.468 1.912 0.417 0.386 0.640 0.520 CB 1.363 26 residues pruned to eliminate duplicates 8 0.926 1.327 0.015 0.316 0.429 0.286 CB 0.743 ? Z: 8 10.617 1.813 0.650 0.560 0.857 0.429 CA 1.476 Z: 16 7.210 1.699 0.440 0.410 0.933 0.333 CB 0.896 12 residues pruned to eliminate duplicates Z: 9 6.489 1.671 0.356 0.476 0.875 0.500 CB 1.186 14 residues pruned to eliminate duplicates Z: 18 24.751 1.948 0.707 0.849 0.941 0.647 CB 1.422 18 residues pruned to eliminate duplicates Z: 7 3.421 1.623 0.584 0.245 1.000 0.667 CB 0.729 Z: 10 6.725 1.553 0.175 0.650 0.889 0.556 CB 1.202 Z: 19 26.436 1.864 0.731 0.896 0.889 0.722 N 1.556 20 residues pruned to eliminate duplicates Z: 6 2.989 1.495 0.258 0.291 0.800 0.400 CA 1.124 Z: 9 3.672 1.672 0.301 0.250 0.750 0.750 CB 1.061 Z: 7 2.800 1.696 -0.237 0.364 0.833 0.333 N 1.226 Z: 7 8.535 1.422 0.707 0.800 1.000 0.667 CB 1.104 Z: 14 7.057 1.740 0.470 0.247 0.846 0.462 CB 1.211 Z: 9 11.446 1.786 0.392 0.777 0.875 0.500 CB 1.456 Z: 16 4.003 1.513 0.430 0.260 0.667 0.200 CB 0.943 16 residues pruned to eliminate duplicates Z: 37 17.608 1.996 0.394 0.384 0.889 0.528 CB 1.343 37 residues pruned to eliminate duplicates Z: 19 16.633 1.983 0.756 0.644 0.778 0.556 CB 1.266 19 residues pruned to eliminate duplicates Z: 9 11.045 1.678 0.518 0.604 1.000 0.625 CB 1.389 6 residues pruned to eliminate duplicates Z: 9 6.954 1.622 0.588 0.440 0.750 0.500 CB 1.355 Z: 9 5.978 1.719 0.244 0.419 0.875 0.375 CB 1.229 Z: 12 18.796 1.860 1.063 0.842 0.818 0.455 CA 1.346 12 residues pruned to eliminate duplicates Z: 7 11.797 2.021 0.267 0.661 1.000 0.667 CB 1.619 8 residues pruned to eliminate duplicates 6 1.915 1.536 0.303 0.475 0.800 0.600 CB 0.549 ? Z: 22 26.685 1.959 0.649 0.883 0.952 0.810 CB 1.369 22 residues pruned to eliminate duplicates Z: 17 9.117 1.896 0.205 0.308 1.000 0.500 CB 1.234 Z: 8 4.427 1.662 0.787 0.308 0.571 0.571 N 1.220 Z: 6 6.717 2.026 0.169 0.568 1.000 0.600 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 4.718 1.394 0.225 0.589 1.000 0.600 C 1.135 Z: 9 4.240 1.411 0.673 0.311 0.750 0.375 CB 1.045 Z: 12 3.143 1.878 0.373 0.868 1.000 0.818 CB 0.269 Z: 11 9.473 1.818 0.428 0.459 0.800 0.300 CA 1.503 11 residues pruned to eliminate duplicates Z: 10 11.856 1.761 0.399 0.803 0.889 0.556 CB 1.386 10 residues pruned to eliminate duplicates Z: 6 7.534 1.503 0.585 0.725 1.000 0.400 N 1.155 5 residues pruned to eliminate duplicates Z: 14 10.125 1.840 0.454 0.510 1.000 0.538 CB 1.039 17 residues pruned to eliminate duplicates Z: 18 25.254 1.946 0.634 0.848 0.941 0.765 CB 1.518 19 residues pruned to eliminate duplicates Z: 24 11.246 1.796 0.584 0.386 0.826 0.565 CB 1.126 23 residues pruned to eliminate duplicates Z: 7 5.693 1.895 0.227 0.393 0.833 0.667 CB 1.344 Z: 16 16.666 1.937 0.530 0.843 0.933 0.533 CB 1.158 16 residues pruned to eliminate duplicates Z: 8 4.811 1.491 0.663 0.289 0.857 0.286 N 1.085 Z: 18 11.884 1.854 0.402 0.427 0.941 0.529 CB 1.271 16 residues pruned to eliminate duplicates Z: 8 4.663 1.847 0.076 0.331 0.714 0.429 O 1.494 6 residues pruned to eliminate duplicates Z: 8 4.393 1.811 0.158 0.232 1.000 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 8 12.734 1.849 0.411 0.868 1.000 1.000 CA 1.349 17 residues pruned to eliminate duplicates Z: 8 6.331 1.644 0.523 0.441 0.857 0.571 CB 1.185 Z: 7 4.094 1.519 0.260 0.571 0.833 0.500 CB 0.978 Z: 19 25.654 1.860 0.638 0.888 1.000 0.778 CA 1.430 19 residues pruned to eliminate duplicates Z: 12 8.333 1.586 0.434 0.395 1.000 0.545 CB 1.235 9 residues pruned to eliminate duplicates Z: 8 12.076 1.807 0.722 0.763 0.857 0.714 CA 1.354 8 residues pruned to eliminate duplicates 6 -0.455 1.722 0.346 0.768 1.000 0.600 CB-0.069 ? Z: 9 15.215 1.846 0.980 0.785 0.875 0.500 CA 1.309 9 residues pruned to eliminate duplicates Z: 6 8.386 1.605 1.106 0.656 1.000 0.800 CB 0.960 Z: 8 4.635 2.012 0.177 0.320 0.714 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 15.157 1.791 0.627 0.851 0.875 0.750 N 1.555 9 residues pruned to eliminate duplicates Z: 9 12.266 1.750 0.785 0.621 0.875 0.750 CB 1.415 8 residues pruned to eliminate duplicates Z: 22 23.111 1.930 0.576 0.884 0.952 0.619 CB 1.257 22 residues pruned to eliminate duplicates Z: 9 2.662 1.317 0.349 0.464 0.875 0.625 CB 0.628 Z: 7 7.827 1.721 0.248 0.715 1.000 0.667 CA 1.224 7 residues pruned to eliminate duplicates Z: 25 21.652 1.869 0.480 0.709 0.958 0.750 CB 1.378 25 residues pruned to eliminate duplicates Z: 8 5.878 1.777 0.428 0.526 0.857 0.571 CB 0.995 8 residues pruned to eliminate duplicates 7 1.816 1.431 0.540 0.368 0.667 0.500 CB 0.581 ? Z: 7 6.032 1.801 0.079 0.443 1.000 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 6 2.506 1.706 0.862 0.443 0.800 0.600 CB 0.467 6 residues pruned to eliminate duplicates Z: 7 8.755 2.006 0.371 0.666 0.833 0.667 CB 1.338 9 residues pruned to eliminate duplicates Z: 6 5.889 1.411 0.624 0.838 1.000 1.000 CB 0.859 6 residues pruned to eliminate duplicates Z: 6 3.714 1.617 0.765 0.422 0.600 0.400 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 4.116 1.627 -0.050 0.669 1.000 0.600 CB 1.018 Z: 6 8.659 1.882 0.579 0.704 1.000 0.600 O 1.083 Z: 13 7.894 1.648 0.387 0.284 0.917 0.333 CB 1.387 6 1.779 1.037 0.391 0.537 0.800 0.800 CA 0.666 ? Z: 10 4.959 1.909 0.186 0.352 0.778 0.556 N 1.102 10 residues pruned to eliminate duplicates Z: 12 6.390 1.849 0.417 0.455 0.636 0.364 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 5.040 1.513 0.336 0.849 1.000 0.625 CB 0.654 Z: 6 4.192 1.589 0.077 0.602 1.000 0.800 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 4.580 1.518 0.953 0.394 0.833 0.500 CB 0.846 Z: 12 17.865 1.980 0.537 0.865 1.000 0.636 CB 1.297 12 residues pruned to eliminate duplicates Z: 7 3.565 1.555 0.515 0.262 0.667 0.333 O 1.216 Z: 22 10.503 1.858 0.243 0.395 0.905 0.524 CB 1.225 17 residues pruned to eliminate duplicates Z: 10 2.404 1.462 0.107 0.261 0.556 0.222 O 1.171 10 residues pruned to eliminate duplicates Z: 8 10.352 1.673 0.651 0.669 1.000 0.571 CB 1.212 Z: 6 3.559 1.405 0.426 0.524 1.000 0.400 CB 0.775 Z: 13 4.845 1.704 0.164 0.299 0.750 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 24 11.509 1.998 0.446 0.361 0.739 0.478 CB 1.305 24 residues pruned to eliminate duplicates Z: 8 2.214 1.236 0.512 0.466 0.714 0.571 CB 0.649 Z: 7 7.276 1.929 0.618 0.619 0.833 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 8.208 1.793 0.712 0.587 1.000 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 8 3.406 1.435 0.104 0.292 1.000 0.714 CA 1.026 Z: 13 7.831 1.801 0.211 0.312 0.917 0.500 CB 1.393 10 residues pruned to eliminate duplicates 6 1.136 1.104 0.261 0.343 0.800 0.400 CB 0.541 ? Z: 11 6.361 1.966 0.182 0.324 0.900 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 10 13.040 1.671 0.448 0.870 1.000 0.778 CB 1.312 10 residues pruned to eliminate duplicates 7 1.345 1.427 0.089 0.343 0.667 0.500 N 0.629 ? Z: 6 3.745 1.289 0.340 0.571 1.000 0.600 CB 0.905 Z: 7 5.524 1.554 0.271 0.550 0.833 0.667 CB 1.305 Z: 23 9.001 1.813 0.231 0.367 0.909 0.455 CB 1.091 23 residues pruned to eliminate duplicates Z: 14 6.204 1.815 0.338 0.206 0.846 0.308 N 1.186 14 residues pruned to eliminate duplicates Z: 20 22.571 1.804 0.742 0.929 1.000 0.842 CB 1.153 20 residues pruned to eliminate duplicates Z: 14 8.701 1.777 0.284 0.539 0.923 0.462 CB 1.104 16 residues pruned to eliminate duplicates Z: 22 21.404 1.969 0.646 0.836 0.857 0.762 CB 1.259 22 residues pruned to eliminate duplicates Z: 7 6.539 1.696 0.568 0.481 1.000 0.500 CB 1.024 Z: 9 3.840 1.676 0.700 0.529 0.625 0.500 CB 0.741 9 residues pruned to eliminate duplicates Z: 6 2.401 1.755 0.688 0.329 0.600 0.400 CB 0.729 Z: 8 4.791 1.654 0.369 0.333 0.857 0.429 CA 1.120 8 residues pruned to eliminate duplicates Z: 7 2.787 1.420 0.361 0.380 0.667 0.500 N 1.004 6 1.547 1.490 0.224 0.142 0.600 0.400 CB 0.984 ? Z: 6 6.894 1.888 0.270 0.538 0.800 0.800 N 1.549 6 residues pruned to eliminate duplicates Z: 6 6.478 1.560 0.261 0.716 1.000 0.800 N 1.210 Z: 9 6.982 1.655 0.432 0.834 0.875 0.750 CB 0.892 9 residues pruned to eliminate duplicates Z: 8 3.122 1.467 0.558 0.342 0.571 0.571 N 1.073 Z: 10 7.879 1.666 0.640 0.742 0.778 0.556 CB 0.996 10 residues pruned to eliminate duplicates Z: 10 3.366 1.773 0.460 0.376 0.889 0.556 CB 0.556 10 residues pruned to eliminate duplicates Z: 8 3.201 2.163 0.058 0.314 0.714 0.571 CB 0.910 Z: 7 4.128 1.277 0.545 0.668 0.833 0.667 N 0.878 Z: 6 5.644 1.830 0.180 0.528 0.800 0.800 CB 1.422 6 residues pruned to eliminate duplicates Z: 6 3.474 1.365 0.627 0.411 0.800 0.400 CB 0.960 6 1.837 1.733 0.202 0.100 0.600 0.400 O 1.096 ? Z: 6 2.032 1.417 0.496 0.277 0.600 0.400 N 0.919 Z: 7 8.360 1.884 0.477 0.667 1.000 0.833 CB 1.051 Z: 6 6.773 1.723 0.415 0.604 1.000 0.800 CB 1.126 7 residues pruned to eliminate duplicates Z: 7 7.236 1.857 0.506 0.706 1.000 1.000 CB 0.876 Z: 12 7.312 1.795 0.590 0.536 0.636 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 6 3.649 1.816 0.476 0.770 0.800 0.800 CB 0.599 7 residues pruned to eliminate duplicates Z: 8 6.042 1.709 0.343 0.762 0.857 0.571 CB 0.920 8 residues pruned to eliminate duplicates Z: 13 6.783 1.638 0.080 0.489 0.917 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 20 7.636 1.730 0.487 0.380 0.632 0.368 CB 1.226 20 residues pruned to eliminate duplicates Z: 7 3.433 1.379 0.023 0.396 1.000 0.667 N 1.109 Z: 7 3.413 1.193 0.996 0.377 0.833 0.333 O 0.801 9 1.769 1.571 -0.188 0.232 0.750 0.250 CB 0.892 ? Z: 18 26.789 2.084 0.538 0.903 1.000 0.941 CB 1.444 18 residues pruned to eliminate duplicates Z: 32 28.181 2.113 0.656 0.614 0.774 0.613 CB 1.677 32 residues pruned to eliminate duplicates Z: 21 22.599 2.025 0.596 0.836 0.950 0.750 CB 1.231 21 residues pruned to eliminate duplicates Z: 8 2.370 1.416 0.246 0.261 0.714 0.286 N 0.934 8 1.364 1.414 -0.026 0.269 0.714 0.714 CB 0.681 ? Z: 7 5.167 1.719 0.421 0.426 0.667 0.333 O 1.399 7 residues pruned to eliminate duplicates Z: 7 2.518 1.578 0.590 0.241 0.667 0.500 CB 0.829 Z: 8 13.099 1.720 0.560 0.816 1.000 0.714 CA 1.402 8 residues pruned to eliminate duplicates Z: 6 2.285 1.668 0.317 0.295 0.600 0.600 CB 0.975 Z: 11 5.763 1.528 0.726 0.373 0.700 0.500 N 1.130 6 residues pruned to eliminate duplicates Z: 10 10.777 1.577 0.698 0.908 1.000 0.556 CB 0.953 9 residues pruned to eliminate duplicates Z: 8 10.869 1.974 0.465 0.521 1.000 0.714 CB 1.392 9 residues pruned to eliminate duplicates Z: 11 10.583 1.608 0.673 0.593 0.900 0.700 CB 1.264 13 residues pruned to eliminate duplicates Z: 8 8.565 1.605 0.583 0.639 0.857 0.857 N 1.305 8 residues pruned to eliminate duplicates Z: 7 3.139 1.834 -0.106 0.475 0.833 0.667 CB 0.961 7 residues pruned to eliminate duplicates 6 1.794 1.760 0.262 0.139 0.600 0.400 CB 0.941 ? Z: 17 38.163 2.218 0.885 0.867 1.000 0.625 CB 1.669 17 residues pruned to eliminate duplicates Z: 11 2.114 1.526 0.446 0.404 0.600 0.400 CB 0.559 11 residues pruned to eliminate duplicates Z: 10 4.919 1.702 0.270 0.372 0.667 0.444 CB 1.305 Z: 12 9.210 1.637 0.669 0.595 0.818 0.364 CB 1.135 12 residues pruned to eliminate duplicates Z: 9 15.473 2.042 0.477 0.913 1.000 1.000 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 2.990 1.486 0.259 0.223 0.833 0.500 N 1.082 Z: 17 15.933 1.912 0.671 0.486 0.812 0.438 CB 1.557 17 residues pruned to eliminate duplicates Z: 19 9.727 1.996 0.485 0.294 0.722 0.333 CB 1.349 19 residues pruned to eliminate duplicates Z: 22 13.698 2.068 0.246 0.455 0.857 0.476 CB 1.417 22 residues pruned to eliminate duplicates Z: 12 7.465 1.811 0.312 0.375 0.818 0.636 CB 1.323 12 residues pruned to eliminate duplicates Z: 11 6.071 1.982 0.015 0.366 0.900 0.600 CB 1.224 11 residues pruned to eliminate duplicates Z: 16 23.058 1.818 0.941 0.837 0.933 0.600 CB 1.351 16 residues pruned to eliminate duplicates Z: 6 4.473 1.209 0.803 0.684 0.800 0.400 CA 0.969 Z: 9 4.461 1.535 0.449 0.493 0.750 0.625 CB 0.952 6 residues pruned to eliminate duplicates Z: 7 3.534 1.398 0.439 0.403 0.667 0.500 C 1.191 Z: 8 11.300 1.705 0.627 0.728 1.000 0.857 CA 1.254 10 residues pruned to eliminate duplicates Z: 13 6.722 1.666 0.554 0.261 0.833 0.333 CB 1.183 Z: 8 4.290 1.430 0.565 0.270 0.857 0.429 N 1.099 Z: 8 4.284 1.520 0.657 0.422 0.714 0.429 CB 0.976 Z: 6 2.818 1.570 0.133 0.405 0.800 0.600 CB 0.978 Z: 7 3.152 1.761 0.178 0.418 0.667 0.333 CB 1.014 9 1.485 1.088 0.197 0.226 0.625 0.500 N 0.888 ? Z: 9 3.968 1.382 0.411 0.416 0.750 0.375 N 1.047 Z: 12 12.087 1.941 0.276 0.865 0.909 0.818 CB 1.186 12 residues pruned to eliminate duplicates Z: 7 6.075 1.429 0.497 0.568 0.833 0.667 O 1.301 7 residues pruned to eliminate duplicates Z: 7 5.760 1.472 0.372 0.625 0.833 0.667 O 1.242 Z: 6 3.263 1.701 -0.026 0.585 1.000 0.600 CB 0.811 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 8.965 1.823 0.481 0.478 0.917 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 9.884 1.914 0.451 0.372 1.000 0.625 CB 1.443 11 residues pruned to eliminate duplicates Z: 8 7.814 1.367 1.393 0.489 0.857 0.714 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 8.559 2.029 0.457 0.282 0.875 0.500 N 1.497 9 residues pruned to eliminate duplicates Z: 14 9.952 1.949 0.503 0.416 0.846 0.462 CB 1.215 14 residues pruned to eliminate duplicates Z: 15 9.357 1.954 0.656 0.434 0.714 0.500 CB 1.158 15 residues pruned to eliminate duplicates Z: 15 8.461 1.884 0.612 0.311 0.714 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 17 7.371 1.816 0.508 0.403 0.688 0.500 CB 1.083 16 residues pruned to eliminate duplicates Z: 6 3.603 1.705 -0.124 0.474 0.800 0.800 CB 1.385 6 residues pruned to eliminate duplicates Z: 17 8.655 1.807 0.443 0.397 0.812 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 16 6.764 1.890 0.437 0.375 0.733 0.467 CB 1.002 16 residues pruned to eliminate duplicates Z: 11 5.000 1.746 0.052 0.373 0.800 0.500 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 3.356 1.131 0.511 0.446 0.875 0.375 CB 0.839 9 residues pruned to eliminate duplicates Z: 9 8.885 1.679 0.411 0.593 0.875 0.375 CB 1.387 10 residues pruned to eliminate duplicates Z: 6 5.519 1.635 0.386 0.399 1.000 0.800 CA 1.212 Z: 6 9.881 1.518 1.007 0.787 1.000 0.400 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 3.749 1.490 0.611 0.621 0.800 0.400 CB 0.779 6 residues pruned to eliminate duplicates Z: 9 4.751 1.788 0.353 0.285 0.750 0.375 CB 1.180 7 residues pruned to eliminate duplicates Z: 7 4.301 1.457 0.482 0.361 1.000 0.333 CB 0.945 7 residues pruned to eliminate duplicates Z: 8 7.242 1.686 0.421 0.484 0.857 0.286 CA 1.355 8 residues pruned to eliminate duplicates Z: 11 7.249 1.575 0.710 0.401 0.900 0.300 N 1.050 9 residues pruned to eliminate duplicates Z: 6 5.261 1.739 0.567 0.289 0.800 0.600 N 1.368 Z: 6 6.292 1.336 1.499 0.419 1.000 0.800 CA 0.917 6 residues pruned to eliminate duplicates Z: 7 5.891 1.683 0.671 0.597 0.667 0.667 N 1.170 7 residues pruned to eliminate duplicates Z: 8 9.710 1.621 0.643 0.685 1.000 0.714 CA 1.163 8 residues pruned to eliminate duplicates Z: 7 14.016 1.747 0.721 0.858 1.000 1.000 N 1.402 9 residues pruned to eliminate duplicates Z: 10 15.298 1.940 0.564 0.833 0.889 0.778 CB 1.419 10 residues pruned to eliminate duplicates Z: 10 11.478 1.938 0.326 0.772 0.889 0.556 CB 1.316 10 residues pruned to eliminate duplicates Z: 11 15.671 1.859 0.606 0.810 0.900 0.700 CB 1.407 10 residues pruned to eliminate duplicates Z: 11 16.558 1.796 0.699 0.878 1.000 0.700 CB 1.245 12 residues pruned to eliminate duplicates Z: 10 16.281 1.921 0.687 0.869 0.889 0.556 CB 1.376 10 residues pruned to eliminate duplicates Z: 9 18.107 1.941 0.738 0.791 1.000 0.875 CB 1.470 9 residues pruned to eliminate duplicates Z: 10 14.664 1.939 0.403 0.880 1.000 0.889 N 1.303 10 residues pruned to eliminate duplicates Z: 11 16.587 1.815 0.611 0.906 1.000 0.800 N 1.275 10 residues pruned to eliminate duplicates Z: 6 2.939 1.205 0.090 0.431 1.000 0.400 N 1.074 7 residues pruned to eliminate duplicates Z: 9 11.128 1.787 0.545 0.797 0.875 0.625 CA 1.256 9 residues pruned to eliminate duplicates Z: 12 13.535 1.879 0.813 0.481 0.909 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 9 18.956 1.700 1.263 0.842 1.000 0.625 CA 1.298 9 residues pruned to eliminate duplicates Z: 8 16.344 1.855 1.010 0.773 0.857 0.571 CB 1.519 8 residues pruned to eliminate duplicates Z: 11 11.058 1.817 0.894 0.498 0.800 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 12 12.272 1.866 0.894 0.508 0.818 0.545 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 8.212 1.566 0.764 0.567 1.000 0.800 CB 1.246 Z: 10 8.012 1.471 0.413 0.835 1.000 0.889 CB 0.963 10 residues pruned to eliminate duplicates Z: 12 8.445 1.704 0.162 0.741 0.909 0.455 CB 1.140 12 residues pruned to eliminate duplicates Z: 12 10.397 1.734 0.356 0.747 1.000 0.636 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 11.177 1.700 0.950 0.869 0.875 0.500 CB 0.995 10 residues pruned to eliminate duplicates Z: 9 9.593 1.594 0.846 0.765 1.000 0.500 CB 0.911 9 residues pruned to eliminate duplicates Z: 9 8.696 1.662 0.497 0.750 1.000 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 11 10.398 1.779 0.577 0.528 1.000 0.400 CB 1.140 10 residues pruned to eliminate duplicates Z: 10 8.094 1.661 0.645 0.778 0.778 0.556 CB 0.994 10 residues pruned to eliminate duplicates Z: 14 10.660 1.712 0.824 0.393 0.923 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 17 12.010 1.871 0.492 0.427 0.938 0.625 CB 1.238 10 residues pruned to eliminate duplicates 6 1.457 1.505 -0.063 0.224 0.800 0.400 CA 0.798 ? Z: 6 4.690 1.771 0.479 0.253 1.000 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 3.946 2.014 0.213 0.100 0.800 0.200 N 1.506 6 residues pruned to eliminate duplicates Z: 11 7.954 1.724 0.392 0.324 1.000 0.400 CB 1.271 10 residues pruned to eliminate duplicates Z: 6 2.614 1.347 0.198 0.496 0.800 0.400 CB 0.909 4 residues pruned to eliminate duplicates Z: 7 3.284 1.608 0.364 0.462 1.000 0.333 CB 0.635 7 residues pruned to eliminate duplicates Z: 12 8.489 1.695 0.510 0.363 0.909 0.455 O 1.275 11 residues pruned to eliminate duplicates Z: 7 2.808 1.493 0.420 0.250 0.667 0.333 N 1.081 7 residues pruned to eliminate duplicates Z: 9 6.119 1.735 0.399 0.406 0.750 0.500 N 1.311 9 residues pruned to eliminate duplicates Z: 6 4.308 1.909 -0.172 0.334 1.000 0.800 N 1.460 6 residues pruned to eliminate duplicates Z: 10 6.531 1.952 0.032 0.420 0.889 0.333 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 8.787 2.004 0.193 0.387 1.000 0.700 CB 1.311 10 residues pruned to eliminate duplicates Z: 7 6.371 1.679 0.436 0.530 1.000 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 11 8.737 2.022 0.272 0.440 0.900 0.500 CB 1.270 11 residues pruned to eliminate duplicates Z: 13 7.943 1.948 0.144 0.341 1.000 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 6 4.349 1.627 0.414 0.375 1.000 0.600 CB 0.966 6 residues pruned to eliminate duplicates Z: 7 2.819 1.378 0.475 0.338 0.667 0.333 CA 1.013 Z: 8 5.785 1.437 0.480 0.382 1.000 0.429 N 1.166 7 residues pruned to eliminate duplicates Z: 6 4.091 1.383 0.761 0.426 0.800 0.400 CA 1.014 10 residues pruned to eliminate duplicates 7 1.935 1.233 0.560 0.390 1.000 0.500 N 0.461 ? Z: 6 5.958 1.764 0.303 0.375 1.000 0.800 CA 1.324 6 residues pruned to eliminate duplicates Z: 34 27.099 2.097 0.555 0.569 0.848 0.545 CB 1.595 34 residues pruned to eliminate duplicates Z: 30 25.193 2.162 0.272 0.578 0.966 0.759 CB 1.634 30 residues pruned to eliminate duplicates Z: 50 20.697 1.955 0.378 0.430 0.878 0.592 CB 1.345 60 residues pruned to eliminate duplicates Z: 6 6.441 1.654 0.548 0.428 1.000 0.400 CB 1.213 Z: 19 30.821 2.228 0.525 0.852 1.000 0.944 CB 1.581 19 residues pruned to eliminate duplicates Z: 26 26.450 2.140 0.513 0.538 0.920 0.640 CB 1.711 26 residues pruned to eliminate duplicates Z: 23 25.285 2.254 0.483 0.573 0.864 0.773 CB 1.740 23 residues pruned to eliminate duplicates Z: 42 30.494 2.127 0.370 0.575 0.951 0.537 CB 1.598 42 residues pruned to eliminate duplicates Z: 29 32.151 2.201 0.458 0.641 0.964 0.679 CB 1.721 29 residues pruned to eliminate duplicates Z: 22 23.607 2.197 0.532 0.522 0.857 0.667 CB 1.746 22 residues pruned to eliminate duplicates Z: 28 35.610 2.211 0.576 0.715 0.963 0.852 CB 1.681 28 residues pruned to eliminate duplicates Z: 43 32.701 2.154 0.491 0.600 0.905 0.548 CB 1.579 50 residues pruned to eliminate duplicates Z: 18 34.131 2.222 0.724 0.829 0.941 0.647 CB 1.727 18 residues pruned to eliminate duplicates Z: 29 39.006 2.211 0.685 0.671 0.964 0.714 CB 1.752 29 residues pruned to eliminate duplicates Z: 39 31.755 2.150 0.542 0.596 0.921 0.579 CB 1.539 39 residues pruned to eliminate duplicates Z: 41 32.742 2.134 0.595 0.555 0.900 0.600 CB 1.602 41 residues pruned to eliminate duplicates Z: 50 29.125 2.038 0.424 0.541 0.918 0.571 CB 1.500 50 residues pruned to eliminate duplicates Z: 18 32.274 2.271 0.618 0.830 0.941 0.765 CB 1.701 18 residues pruned to eliminate duplicates Z: 31 30.760 2.137 0.576 0.633 0.933 0.533 CB 1.576 31 residues pruned to eliminate duplicates Z: 29 31.953 2.225 0.551 0.695 0.857 0.750 CB 1.708 29 residues pruned to eliminate duplicates Z: 24 25.829 2.171 0.437 0.674 0.913 0.696 CB 1.610 24 residues pruned to eliminate duplicates Z: 28 36.029 2.234 0.551 0.724 0.963 0.741 CB 1.697 28 residues pruned to eliminate duplicates Z: 30 32.961 2.192 0.719 0.619 0.862 0.586 CB 1.683 29 residues pruned to eliminate duplicates Z: 6 2.901 1.524 0.769 0.285 0.800 0.600 N 0.766 6 residues pruned to eliminate duplicates Z: 6 9.139 1.855 0.749 0.415 1.000 0.400 CA 1.377 8 residues pruned to eliminate duplicates Z: 7 4.059 1.717 0.425 0.232 0.833 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 8 9.656 1.852 0.614 0.711 1.000 0.714 CB 1.008 8 residues pruned to eliminate duplicates Z: 17 26.667 2.027 0.605 0.878 1.000 0.938 CB 1.487 17 residues pruned to eliminate duplicates Z: 16 22.224 1.883 0.631 0.819 0.933 0.733 N 1.518 16 residues pruned to eliminate duplicates Z: 12 16.863 2.050 0.558 0.887 0.818 0.636 CB 1.403 12 residues pruned to eliminate duplicates Z: 12 15.852 1.996 0.541 0.827 0.909 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 16 11.263 1.737 0.550 0.563 0.800 0.467 CB 1.271 16 residues pruned to eliminate duplicates Z: 11 20.318 2.058 0.783 0.720 0.900 0.800 CA 1.595 11 residues pruned to eliminate duplicates Z: 18 25.137 2.014 0.732 0.867 0.941 0.941 CB 1.358 18 residues pruned to eliminate duplicates Z: 16 34.301 2.125 0.778 0.914 1.000 1.000 CB 1.658 17 residues pruned to eliminate duplicates Z: 18 24.636 1.955 0.602 0.926 1.000 0.824 CB 1.338 18 residues pruned to eliminate duplicates Z: 17 22.024 2.047 0.585 0.910 0.938 0.938 CB 1.284 17 residues pruned to eliminate duplicates Z: 14 6.588 1.804 0.230 0.437 0.769 0.538 CB 1.144 13 residues pruned to eliminate duplicates Z: 18 25.425 1.984 0.616 0.890 1.000 0.765 CB 1.384 17 residues pruned to eliminate duplicates Z: 18 26.853 1.937 0.767 0.862 1.000 0.765 CB 1.397 18 residues pruned to eliminate duplicates Z: 18 28.653 2.027 0.741 0.906 1.000 0.882 CB 1.400 18 residues pruned to eliminate duplicates Z: 17 31.049 2.045 0.897 0.889 1.000 0.750 CB 1.441 17 residues pruned to eliminate duplicates Z: 18 28.591 2.008 0.833 0.903 1.000 0.706 CB 1.343 18 residues pruned to eliminate duplicates Z: 12 9.282 2.150 0.402 0.289 0.818 0.455 CB 1.438 12 residues pruned to eliminate duplicates Z: 11 10.863 2.136 0.704 0.223 0.900 0.500 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 10.146 2.116 0.543 0.332 0.818 0.545 CB 1.377 12 residues pruned to eliminate duplicates Z: 17 13.785 2.012 0.486 0.372 0.938 0.500 CB 1.410 17 residues pruned to eliminate duplicates Z: 10 8.847 2.254 0.558 0.218 0.778 0.556 CB 1.503 Z: 7 6.241 1.773 0.657 0.378 1.000 0.833 CA 0.988 7 residues pruned to eliminate duplicates Z: 6 4.030 1.739 0.963 0.291 0.600 0.400 CB 1.113 Z: 6 3.734 1.364 1.071 0.332 0.800 0.600 N 0.889 4 residues pruned to eliminate duplicates Z: 6 2.335 1.573 0.435 0.315 0.800 0.400 N 0.710 Z: 7 4.068 1.463 0.478 0.477 1.000 0.500 N 0.786 7 residues pruned to eliminate duplicates Z: 24 14.908 2.124 0.460 0.291 0.870 0.348 CB 1.457 24 residues pruned to eliminate duplicates Z: 15 12.663 2.065 0.342 0.363 0.929 0.786 CB 1.524 15 residues pruned to eliminate duplicates Z: 24 17.215 2.013 0.473 0.424 0.826 0.565 CB 1.586 24 residues pruned to eliminate duplicates Z: 16 11.874 1.923 0.380 0.381 0.867 0.600 CB 1.512 16 residues pruned to eliminate duplicates Z: 21 22.601 2.033 0.755 0.612 0.950 0.700 CB 1.341 21 residues pruned to eliminate duplicates Z: 24 22.660 1.994 0.556 0.611 0.913 0.696 CB 1.502 24 residues pruned to eliminate duplicates Z: 32 30.630 2.048 0.559 0.740 0.935 0.806 CB 1.485 32 residues pruned to eliminate duplicates Z: 38 28.603 2.073 0.664 0.547 0.892 0.595 CB 1.460 38 residues pruned to eliminate duplicates Z: 38 23.901 2.027 0.565 0.457 0.919 0.514 CB 1.408 38 residues pruned to eliminate duplicates Z: 19 16.087 2.001 0.609 0.545 0.833 0.611 CB 1.352 19 residues pruned to eliminate duplicates Z: 23 21.791 2.057 0.623 0.642 0.864 0.682 CB 1.411 23 residues pruned to eliminate duplicates Z: 31 27.710 2.081 0.529 0.719 0.933 0.767 CB 1.399 31 residues pruned to eliminate duplicates Z: 35 25.768 2.122 0.551 0.543 0.912 0.559 CB 1.412 35 residues pruned to eliminate duplicates Z: 33 32.474 2.050 0.719 0.699 0.938 0.688 CB 1.450 33 residues pruned to eliminate duplicates Z: 50 33.921 2.070 0.656 0.610 0.939 0.776 CB 1.357 65 residues pruned to eliminate duplicates Z: 22 31.017 2.042 0.764 0.878 1.000 0.619 CB 1.364 21 residues pruned to eliminate duplicates Z: 22 26.637 2.034 0.486 0.891 1.000 0.762 CB 1.382 22 residues pruned to eliminate duplicates Z: 22 28.642 2.044 0.507 0.907 1.000 0.905 CB 1.442 22 residues pruned to eliminate duplicates Z: 8 10.859 1.943 0.280 0.641 1.000 0.857 CB 1.446 8 residues pruned to eliminate duplicates Z: 31 29.112 2.067 0.562 0.729 0.933 0.733 CB 1.435 31 residues pruned to eliminate duplicates Z: 34 31.688 2.023 0.715 0.715 0.909 0.697 CB 1.440 34 residues pruned to eliminate duplicates Z: 33 33.631 2.031 0.864 0.715 0.938 0.750 CB 1.379 32 residues pruned to eliminate duplicates Z: 22 27.738 2.054 0.821 0.802 0.905 0.619 CB 1.374 22 residues pruned to eliminate duplicates Z: 15 5.835 1.689 0.555 0.445 0.643 0.214 CB 0.977 15 residues pruned to eliminate duplicates Z: 7 6.490 1.705 0.702 0.599 1.000 0.333 CB 0.831 19 residues pruned to eliminate duplicates Z: 6 3.658 1.540 0.755 0.359 0.800 0.400 N 0.881 5 residues pruned to eliminate duplicates Z: 6 5.114 1.533 0.587 0.446 0.800 0.600 N 1.243 6 residues pruned to eliminate duplicates Z: 16 11.286 1.859 0.418 0.423 0.933 0.667 CB 1.282 16 residues pruned to eliminate duplicates Z: 25 11.884 1.783 0.523 0.417 0.792 0.542 CB 1.230 25 residues pruned to eliminate duplicates Z: 23 12.835 1.826 0.379 0.435 0.864 0.545 CB 1.346 23 residues pruned to eliminate duplicates Z: 17 10.226 1.829 0.600 0.417 0.750 0.688 CB 1.270 17 residues pruned to eliminate duplicates Z: 25 12.225 1.825 0.574 0.361 0.792 0.333 CB 1.275 25 residues pruned to eliminate duplicates Z: 23 11.830 1.831 0.360 0.390 0.909 0.636 CB 1.252 23 residues pruned to eliminate duplicates Z: 25 10.738 1.718 0.571 0.343 0.833 0.417 CB 1.156 25 residues pruned to eliminate duplicates Z: 23 12.284 1.768 0.694 0.428 0.818 0.591 CB 1.152 23 residues pruned to eliminate duplicates Z: 8 5.344 1.636 0.248 0.447 1.000 0.857 CB 1.044 8 residues pruned to eliminate duplicates Z: 18 9.210 1.846 0.389 0.340 0.882 0.471 CB 1.175 25 residues pruned to eliminate duplicates Z: 8 8.163 1.937 0.284 0.547 0.857 0.714 CB 1.383 8 residues pruned to eliminate duplicates Z: 13 3.980 1.791 0.189 0.286 0.667 0.417 CB 1.029 13 residues pruned to eliminate duplicates Z: 20 8.073 1.860 0.451 0.293 0.789 0.474 CB 1.095 20 residues pruned to eliminate duplicates Z: 25 9.158 1.817 0.385 0.379 0.750 0.417 CB 1.126 31 residues pruned to eliminate duplicates Z: 15 11.739 1.958 0.357 0.476 0.929 0.786 CB 1.303 15 residues pruned to eliminate duplicates Z: 14 13.458 1.971 0.592 0.505 0.923 0.846 CB 1.282 14 residues pruned to eliminate duplicates Z: 14 8.157 1.908 0.268 0.401 0.846 0.692 CB 1.227 14 residues pruned to eliminate duplicates Z: 24 9.518 1.784 0.277 0.323 0.870 0.609 CB 1.217 24 residues pruned to eliminate duplicates Z: 23 15.299 1.915 0.526 0.502 0.864 0.727 CB 1.291 33 residues pruned to eliminate duplicates Z: 12 17.082 1.713 0.745 0.894 0.909 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 19 15.564 1.922 0.512 0.629 0.889 0.833 CB 1.257 19 residues pruned to eliminate duplicates Z: 12 10.544 1.827 0.962 0.486 0.818 0.364 CB 1.099 12 residues pruned to eliminate duplicates Z: 13 17.479 1.887 1.158 0.594 0.750 0.667 CB 1.510 13 residues pruned to eliminate duplicates Z: 22 12.593 1.822 0.509 0.423 0.762 0.476 CB 1.421 22 residues pruned to eliminate duplicates Z: 14 15.144 1.911 0.859 0.603 0.846 0.462 N 1.267 14 residues pruned to eliminate duplicates Z: 14 12.225 1.930 0.606 0.471 0.769 0.385 CB 1.465 14 residues pruned to eliminate duplicates Z: 10 19.309 2.029 0.890 0.702 0.889 0.778 CA 1.571 10 residues pruned to eliminate duplicates Z: 13 13.936 1.803 1.123 0.497 0.750 0.333 N 1.406 13 residues pruned to eliminate duplicates Z: 8 7.475 1.756 0.734 0.647 0.857 0.714 CB 0.943 Z: 20 30.383 1.824 0.818 0.920 1.000 0.842 N 1.481 27 residues pruned to eliminate duplicates Z: 18 21.461 1.760 1.032 0.841 0.882 0.765 N 1.230 18 residues pruned to eliminate duplicates Z: 12 11.575 1.822 0.603 0.658 0.818 0.545 N 1.262 12 residues pruned to eliminate duplicates Z: 13 17.937 1.880 1.006 0.512 0.917 0.500 CB 1.481 13 residues pruned to eliminate duplicates Z: 6 3.393 1.581 1.002 0.382 0.800 0.200 N 0.679 6 residues pruned to eliminate duplicates Z: 7 8.274 1.608 1.035 0.616 0.667 0.333 N 1.388 7 residues pruned to eliminate duplicates Z: 13 12.112 1.652 1.006 0.706 0.833 0.250 N 1.050 13 residues pruned to eliminate duplicates Z: 8 7.135 1.899 0.384 0.710 0.571 0.429 N 1.483 8 residues pruned to eliminate duplicates Z: 9 8.677 1.848 0.274 0.604 0.875 0.250 N 1.348 8 residues pruned to eliminate duplicates Z: 8 9.598 1.873 0.436 0.716 0.857 0.571 N 1.294 9 residues pruned to eliminate duplicates Z: 9 7.623 1.796 0.269 0.690 0.750 0.500 N 1.325 9 residues pruned to eliminate duplicates Z: 12 7.446 1.714 0.531 0.555 0.727 0.455 N 1.115 11 residues pruned to eliminate duplicates Z: 9 6.712 1.788 0.284 0.807 0.750 0.250 N 1.055 9 residues pruned to eliminate duplicates Z: 10 8.041 1.826 0.229 0.668 0.778 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 7 4.189 1.573 0.320 0.264 0.833 0.833 CB 1.294 5 residues pruned to eliminate duplicates 401 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 14 D: 8 E: 7 F: 6 G: 6 H: 6 I: 8 J: 17 K: 9 L: 9 M: 8 N: 11 O: 7 P: 19 Q: 13 R: 12 S: 8 T: 14 U: 53 V: 7 W: 9 X: 18 Y: 51 Z: 55 Z: 10 CC for partial structure against native data = 21.49 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.697, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3383 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 708 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 27.126 2.317 0.123 0.920 1.000 0.944 CB 1.731 B: 20 26.746 2.236 0.247 0.850 0.895 0.842 CB 1.823 19 residues pruned to eliminate duplicates C: 8 9.171 2.201 0.174 0.473 0.857 0.571 CA 1.608 D: 12 14.893 2.002 0.622 0.415 1.000 0.636 CB 1.511 8 residues pruned to eliminate duplicates E: 10 17.368 2.209 0.717 0.474 0.889 0.556 N 1.764 F: 10 18.045 1.890 0.629 0.893 1.000 0.778 N 1.403 G: 21 39.396 2.266 0.578 0.901 1.000 0.800 CB 1.759 20 residues pruned to eliminate duplicates H: 10 14.044 1.897 0.658 0.687 0.889 0.444 CB 1.410 10 residues pruned to eliminate duplicates I: 19 35.034 2.275 0.439 0.911 1.000 0.889 CB 1.788 19 residues pruned to eliminate duplicates J: 7 6.720 2.080 0.780 0.386 0.667 0.333 O 1.254 K: 15 6.361 2.165 0.557 0.868 1.000 0.857 CB 0.369 L: 19 27.388 2.278 0.207 0.919 0.944 0.833 CB 1.752 19 residues pruned to eliminate duplicates 7 1.032 1.999 0.243 0.700 0.833 0.667 CB 0.170 ? M: 21 44.750 2.260 0.814 0.902 1.000 0.800 CB 1.741 21 residues pruned to eliminate duplicates N: 21 33.107 2.258 0.625 0.871 0.850 0.800 CB 1.731 21 residues pruned to eliminate duplicates O: 9 11.085 1.770 0.382 0.586 1.000 0.750 O 1.475 P: 11 18.637 1.898 0.634 0.928 1.000 0.900 CB 1.332 Q: 21 35.978 2.271 0.698 0.831 0.900 0.700 CB 1.742 21 residues pruned to eliminate duplicates R: 23 12.075 2.024 0.450 0.376 0.727 0.455 CB 1.377 10 residues pruned to eliminate duplicates S: 12 10.236 2.066 0.625 0.290 0.818 0.364 CB 1.422 12 residues pruned to eliminate duplicates T: 10 16.218 1.891 0.510 0.849 1.000 1.000 CB 1.403 10 residues pruned to eliminate duplicates U: 17 18.732 1.909 0.473 0.888 1.000 0.688 CB 1.199 11 residues pruned to eliminate duplicates V: 19 31.142 2.141 0.733 0.898 1.000 0.833 CB 1.415 W: 21 18.346 1.760 0.555 0.804 0.950 0.700 CB 1.210 21 residues pruned to eliminate duplicates X: 10 13.043 2.237 0.625 0.455 0.778 0.556 CB 1.610 10 residues pruned to eliminate duplicates Y: 13 18.178 1.775 0.704 0.888 1.000 0.833 CB 1.250 13 residues pruned to eliminate duplicates Z: 8 3.366 1.781 -0.103 0.506 0.857 0.286 CB 0.924 Z: 8 13.850 1.932 0.759 0.814 0.714 0.714 O 1.641 8 residues pruned to eliminate duplicates Z: 19 32.642 2.257 0.487 0.898 1.000 0.833 CB 1.639 19 residues pruned to eliminate duplicates Z: 20 29.094 2.210 0.443 0.865 0.895 0.789 CB 1.714 20 residues pruned to eliminate duplicates Z: 30 18.875 1.962 0.575 0.398 0.862 0.552 CB 1.466 33 residues pruned to eliminate duplicates Z: 10 16.738 1.957 0.368 0.883 0.889 0.778 CA 1.696 10 residues pruned to eliminate duplicates Z: 22 29.221 2.071 0.609 0.876 0.952 0.571 CB 1.461 20 residues pruned to eliminate duplicates Z: 10 7.992 1.795 0.453 0.537 0.778 0.667 CB 1.266 Z: 20 30.979 2.267 0.267 0.909 0.947 0.895 CB 1.853 20 residues pruned to eliminate duplicates Z: 33 10.041 1.784 0.451 0.373 0.781 0.594 CB 1.005 Z: 33 17.347 1.875 0.371 0.423 0.938 0.469 CB 1.378 10 residues pruned to eliminate duplicates Z: 9 9.651 1.990 0.618 0.737 0.750 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 12 15.848 1.895 0.427 0.868 0.909 0.909 CB 1.421 12 residues pruned to eliminate duplicates Z: 10 11.168 2.077 0.637 0.375 0.889 0.556 CB 1.407 10 residues pruned to eliminate duplicates Z: 28 21.971 2.126 0.583 0.456 0.852 0.593 CB 1.543 28 residues pruned to eliminate duplicates Z: 20 33.303 2.188 0.461 0.898 1.000 0.895 CB 1.709 20 residues pruned to eliminate duplicates Z: 11 16.468 2.059 0.186 0.904 1.000 0.800 CB 1.519 11 residues pruned to eliminate duplicates Z: 10 15.962 2.024 0.381 0.843 1.000 0.889 CB 1.417 10 residues pruned to eliminate duplicates Z: 21 31.112 2.108 0.613 0.901 1.000 0.700 CB 1.460 21 residues pruned to eliminate duplicates Z: 23 20.411 2.111 0.532 0.441 0.864 0.500 CB 1.655 24 residues pruned to eliminate duplicates Z: 7 13.272 2.003 0.427 0.861 1.000 0.667 N 1.392 Z: 6 4.099 2.034 0.350 0.843 1.000 1.000 CB 0.497 Z: 8 5.472 1.799 0.222 0.579 0.857 0.429 CB 1.017 8 residues pruned to eliminate duplicates Z: 10 9.020 1.602 0.334 0.753 0.889 0.778 CA 1.264 Z: 15 7.006 1.842 0.069 0.399 0.857 0.429 CB 1.234 9 residues pruned to eliminate duplicates Z: 14 5.006 2.143 0.363 0.897 1.000 0.923 CB 0.340 12 residues pruned to eliminate duplicates Z: 11 4.605 1.607 0.224 0.226 0.900 0.400 CB 1.133 Z: 30 16.464 1.915 0.576 0.473 0.862 0.655 CB 1.208 30 residues pruned to eliminate duplicates Z: 9 8.134 1.825 0.374 0.479 0.875 0.250 CB 1.338 Z: 13 15.239 2.000 0.241 0.882 0.917 0.833 CB 1.399 13 residues pruned to eliminate duplicates Z: 11 6.715 1.950 0.209 0.381 0.800 0.500 CB 1.278 Z: 12 8.680 1.777 0.426 0.343 0.909 0.364 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 10.964 2.081 0.073 0.849 1.000 0.875 CB 1.287 9 residues pruned to eliminate duplicates Z: 9 7.635 1.927 0.268 0.394 0.875 0.500 CB 1.411 Z: 17 17.936 1.953 0.376 0.877 1.000 0.938 CB 1.211 17 residues pruned to eliminate duplicates Z: 8 6.186 1.809 0.059 0.712 1.000 0.571 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 5.274 1.606 0.228 0.628 1.000 0.600 CB 1.061 Z: 21 33.518 2.239 0.639 0.809 0.900 0.600 CB 1.734 21 residues pruned to eliminate duplicates Z: 19 21.429 1.807 0.727 0.887 1.000 0.722 CB 1.167 Z: 6 7.499 1.955 0.539 0.700 0.800 0.800 CB 1.161 6 residues pruned to eliminate duplicates Z: 10 14.852 2.068 0.222 0.789 1.000 0.889 CB 1.520 10 residues pruned to eliminate duplicates Z: 6 4.333 1.744 0.262 0.541 1.000 0.400 CB 0.846 Z: 21 31.785 2.118 0.635 0.914 1.000 0.800 CB 1.452 21 residues pruned to eliminate duplicates Z: 10 18.768 1.967 0.718 0.844 1.000 0.667 N 1.377 10 residues pruned to eliminate duplicates Z: 14 7.705 2.176 0.546 0.880 1.000 0.846 CB 0.460 17 residues pruned to eliminate duplicates Z: 12 17.430 1.759 0.721 0.868 1.000 0.545 CB 1.269 12 residues pruned to eliminate duplicates Z: 33 12.480 1.817 0.530 0.401 0.750 0.375 CB 1.174 40 residues pruned to eliminate duplicates Z: 18 20.785 1.745 1.020 0.929 0.941 0.824 CB 1.063 18 residues pruned to eliminate duplicates Z: 20 34.359 2.270 0.576 0.886 1.000 0.842 CB 1.589 20 residues pruned to eliminate duplicates Z: 9 4.797 1.694 0.278 0.554 1.000 0.625 CB 0.744 Z: 10 11.231 2.086 0.336 0.511 0.889 0.556 CA 1.495 10 residues pruned to eliminate duplicates Z: 8 7.669 1.794 0.512 0.525 0.857 0.571 CB 1.216 Z: 11 4.582 1.808 0.475 0.632 0.800 0.700 CB 0.600 Z: 20 37.838 2.233 0.732 0.886 1.000 0.895 CB 1.619 20 residues pruned to eliminate duplicates Z: 6 10.520 2.338 0.206 0.631 0.800 0.800 N 1.845 6 residues pruned to eliminate duplicates Z: 13 7.946 1.696 0.609 0.538 0.833 0.667 CB 0.972 13 residues pruned to eliminate duplicates Z: 12 11.649 2.045 0.998 0.814 1.000 0.636 CB 0.654 12 residues pruned to eliminate duplicates Z: 14 12.117 1.909 0.309 0.462 1.000 0.615 CB 1.398 15 residues pruned to eliminate duplicates Z: 7 8.841 1.896 0.296 0.803 1.000 1.000 CB 1.128 7 residues pruned to eliminate duplicates Z: 10 16.943 1.897 0.734 0.800 1.000 0.667 N 1.321 10 residues pruned to eliminate duplicates Z: 16 6.040 1.883 0.166 0.399 0.800 0.533 CB 0.987 16 residues pruned to eliminate duplicates Z: 11 7.788 2.073 0.428 0.836 0.900 0.600 CB 0.691 6 residues pruned to eliminate duplicates Z: 18 11.859 1.875 0.386 0.906 1.000 0.882 CB 0.787 11 residues pruned to eliminate duplicates Z: 6 3.770 1.665 0.315 0.563 0.800 0.600 N 0.905 6 residues pruned to eliminate duplicates Z: 10 11.015 1.721 0.444 0.786 1.000 0.667 CB 1.149 Z: 8 4.223 1.817 -0.129 0.428 0.857 0.571 CB 1.267 Z: 10 9.763 1.860 0.520 0.663 0.778 0.444 CB 1.273 10 residues pruned to eliminate duplicates Z: 10 6.404 1.603 0.444 0.481 0.778 0.556 CA 1.209 Z: 10 16.491 1.885 0.616 0.837 1.000 0.444 N 1.349 10 residues pruned to eliminate duplicates Z: 9 6.950 1.738 0.347 0.579 1.000 0.500 N 0.973 8 residues pruned to eliminate duplicates Z: 9 17.621 1.987 0.514 0.858 1.000 1.000 CB 1.525 9 residues pruned to eliminate duplicates Z: 8 8.864 1.727 0.423 0.593 1.000 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 14 8.920 1.752 0.240 0.480 0.923 0.692 N 1.258 14 residues pruned to eliminate duplicates Z: 6 2.968 1.768 0.515 0.835 1.000 1.000 CB 0.371 Z: 7 4.273 1.620 0.444 0.314 0.833 0.667 CB 1.100 Z: 6 4.693 1.179 1.023 0.789 0.800 0.800 C 0.854 Z: 8 15.601 1.998 0.730 0.757 0.857 0.714 N 1.584 8 residues pruned to eliminate duplicates 6 0.858 1.737 0.888 0.390 0.400 0.400 CB 0.329 ? Z: 6 6.339 1.600 0.380 0.701 1.000 0.400 N 1.069 Z: 7 12.627 2.037 0.477 0.842 1.000 1.000 CB 1.276 Z: 7 4.381 1.882 0.185 0.246 0.833 0.500 CB 1.289 Z: 10 9.526 1.580 0.806 0.799 0.889 0.333 CB 0.963 Z: 9 2.682 1.513 0.530 0.284 0.625 0.250 CB 0.837 9 residues pruned to eliminate duplicates Z: 11 10.040 1.670 0.357 0.555 1.000 0.900 N 1.328 10 residues pruned to eliminate duplicates Z: 13 12.799 1.790 0.640 0.852 0.917 0.500 CB 1.016 23 residues pruned to eliminate duplicates 7 1.949 1.795 -0.139 0.852 1.000 1.000 CB 0.381 ? Z: 6 10.457 1.729 0.915 0.687 0.800 0.800 N 1.487 Z: 22 9.739 1.998 0.167 0.349 0.857 0.571 CB 1.252 22 residues pruned to eliminate duplicates 6 0.616 1.700 -0.311 0.515 0.800 0.600 CB 0.290 ? Z: 12 12.797 1.726 0.846 0.810 0.909 0.364 CB 1.017 12 residues pruned to eliminate duplicates Z: 7 6.638 1.659 0.303 0.677 1.000 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 6 4.199 1.307 0.340 0.697 1.000 0.800 CB 0.896 12 residues pruned to eliminate duplicates Z: 11 16.956 1.888 0.459 0.754 1.000 0.700 N 1.553 11 residues pruned to eliminate duplicates Z: 21 24.276 1.855 0.774 0.919 1.000 0.650 CB 1.162 20 residues pruned to eliminate duplicates Z: 10 4.771 1.673 0.251 0.490 0.778 0.444 CB 0.986 10 residues pruned to eliminate duplicates Z: 12 13.564 1.961 0.514 0.582 1.000 0.909 CB 1.273 12 residues pruned to eliminate duplicates Z: 10 10.377 1.836 0.362 0.808 1.000 0.667 CB 1.058 10 residues pruned to eliminate duplicates Z: 18 16.379 1.880 0.343 0.878 0.941 0.765 CB 1.214 18 residues pruned to eliminate duplicates Z: 9 8.244 1.758 0.118 0.861 1.000 0.875 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 6.208 2.042 0.071 0.605 1.000 0.800 CB 1.149 6 residues pruned to eliminate duplicates Z: 19 22.188 2.159 0.464 0.601 0.889 0.667 CB 1.691 19 residues pruned to eliminate duplicates Z: 8 15.478 2.007 0.559 0.749 1.000 0.429 CB 1.497 8 residues pruned to eliminate duplicates Z: 6 6.466 1.639 0.453 0.775 1.000 0.800 CB 0.952 Z: 15 10.884 1.872 0.477 0.378 0.929 0.643 CB 1.291 17 residues pruned to eliminate duplicates Z: 10 5.044 1.650 0.076 0.518 0.889 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 13 7.535 1.797 0.496 0.625 0.750 0.500 CB 0.959 13 residues pruned to eliminate duplicates Z: 24 10.115 1.697 0.459 0.349 0.783 0.391 N 1.282 24 residues pruned to eliminate duplicates Z: 7 3.641 1.467 0.523 0.627 0.833 0.500 CB 0.708 Z: 9 4.181 1.991 0.185 0.235 0.625 0.500 CB 1.364 9 residues pruned to eliminate duplicates Z: 8 8.052 1.967 0.354 0.451 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 6 4.280 1.637 0.597 0.314 0.600 0.600 O 1.499 Z: 10 15.282 1.937 0.389 0.879 0.889 0.667 N 1.544 10 residues pruned to eliminate duplicates Z: 10 11.890 1.905 0.606 0.522 0.889 0.556 CB 1.426 10 residues pruned to eliminate duplicates Z: 11 8.603 1.681 0.331 0.575 0.800 0.500 O 1.414 6 residues pruned to eliminate duplicates Z: 6 4.414 1.903 0.274 0.100 1.000 0.400 CB 1.356 Z: 11 9.504 1.653 0.302 0.684 1.000 0.600 CB 1.179 Z: 6 8.432 2.074 0.530 0.721 0.800 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 4.879 1.603 0.170 0.606 0.800 0.600 CB 1.314 Z: 9 4.344 1.472 0.713 0.432 0.750 0.625 O 0.871 9 residues pruned to eliminate duplicates Z: 10 13.952 2.073 0.322 0.622 1.000 0.667 CA 1.512 10 residues pruned to eliminate duplicates Z: 7 3.895 1.827 0.328 0.249 0.667 0.500 CB 1.313 Z: 7 2.891 1.524 0.308 0.313 0.667 0.500 N 1.092 Z: 15 5.373 1.800 0.331 0.240 0.714 0.286 CB 1.134 15 residues pruned to eliminate duplicates Z: 27 17.362 1.949 0.365 0.386 0.962 0.538 CB 1.502 27 residues pruned to eliminate duplicates Z: 8 8.919 1.848 0.534 0.752 0.714 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 5.189 1.601 0.653 0.436 0.833 0.667 N 1.026 7 residues pruned to eliminate duplicates Z: 7 3.450 1.722 0.182 0.263 0.667 0.333 CB 1.361 Z: 20 6.717 1.755 0.199 0.342 0.737 0.421 CB 1.180 20 residues pruned to eliminate duplicates Z: 6 9.766 1.965 0.379 0.649 1.000 0.800 CA 1.402 6 residues pruned to eliminate duplicates Z: 11 16.730 1.873 0.508 0.896 1.000 0.900 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 3.143 1.630 0.058 0.494 0.667 0.444 CB 0.917 10 residues pruned to eliminate duplicates Z: 11 14.667 2.057 0.489 0.517 0.900 0.600 CA 1.655 11 residues pruned to eliminate duplicates Z: 7 7.397 1.723 0.603 0.448 0.833 0.667 N 1.384 Z: 8 4.280 1.599 0.366 0.472 0.714 0.286 N 1.067 Z: 9 3.590 1.459 0.523 0.350 0.750 0.375 N 0.896 Z: 6 10.542 1.768 0.596 0.815 1.000 0.800 CB 1.270 Z: 21 21.373 2.001 0.755 0.857 0.900 0.500 CB 1.114 21 residues pruned to eliminate duplicates Z: 8 4.526 1.544 0.393 0.392 0.714 0.286 N 1.248 7 residues pruned to eliminate duplicates Z: 6 2.938 1.450 0.282 0.433 0.800 0.600 N 0.947 Z: 9 8.604 1.630 0.057 0.830 1.000 0.750 CA 1.328 9 residues pruned to eliminate duplicates Z: 10 2.917 1.576 0.743 0.136 0.556 0.222 CB 1.003 Z: 6 3.174 1.764 0.618 0.760 0.800 0.400 CB 0.493 6 residues pruned to eliminate duplicates Z: 7 4.449 1.823 0.055 0.172 1.000 0.500 CB 1.405 6 residues pruned to eliminate duplicates Z: 16 22.599 1.957 0.742 0.842 0.933 0.800 CB 1.366 16 residues pruned to eliminate duplicates Z: 21 38.134 2.252 0.737 0.861 0.900 0.800 CB 1.780 21 residues pruned to eliminate duplicates Z: 12 14.404 1.868 0.579 0.605 0.818 0.727 CB 1.627 13 residues pruned to eliminate duplicates Z: 7 8.965 1.344 0.777 0.878 1.000 0.667 O 1.112 6 residues pruned to eliminate duplicates Z: 6 3.463 1.738 0.367 0.287 0.600 0.400 CB 1.382 6 residues pruned to eliminate duplicates Z: 6 2.072 1.410 0.505 0.295 0.800 0.400 CB 0.686 Z: 7 6.694 2.095 0.543 0.427 0.667 0.500 CB 1.368 7 residues pruned to eliminate duplicates Z: 10 6.050 1.643 0.168 0.807 1.000 0.889 CB 0.804 Z: 8 9.376 1.737 0.860 0.589 0.714 0.714 CA 1.409 Z: 7 5.245 1.573 0.256 0.750 1.000 0.667 CB 0.868 7 residues pruned to eliminate duplicates Z: 9 8.347 2.103 0.626 0.833 1.000 0.625 CB 0.647 9 residues pruned to eliminate duplicates Z: 10 7.172 1.759 0.053 0.482 1.000 0.667 CB 1.314 5 residues pruned to eliminate duplicates Z: 21 34.663 2.255 0.566 0.875 0.950 0.850 CB 1.680 21 residues pruned to eliminate duplicates Z: 6 7.044 1.660 0.650 0.633 0.800 0.600 CB 1.269 Z: 9 6.806 1.765 0.462 0.649 0.625 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 17 10.466 2.063 0.728 0.887 0.938 0.812 CB 0.565 17 residues pruned to eliminate duplicates Z: 9 6.790 1.686 0.455 0.617 0.875 0.750 CB 1.001 9 residues pruned to eliminate duplicates 7 1.548 1.582 0.379 0.260 0.500 0.333 CB 0.763 ? 6 1.767 1.141 0.708 0.596 0.600 0.400 N 0.617 ? Z: 8 4.414 1.605 0.192 0.372 1.000 0.714 CB 1.001 Z: 12 4.381 1.528 0.252 0.408 0.818 0.364 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 5.470 1.738 0.706 0.308 0.714 0.571 CB 1.209 Z: 10 3.287 1.272 0.165 0.350 0.889 0.556 CB 0.979 8 1.940 1.399 0.247 0.201 0.714 0.286 CB 0.838 ? Z: 8 4.100 1.614 0.508 0.408 0.714 0.143 CB 0.982 8 residues pruned to eliminate duplicates Z: 9 3.371 1.565 0.238 0.273 0.875 0.250 CB 0.910 9 residues pruned to eliminate duplicates Z: 6 2.973 1.496 0.104 0.452 0.800 0.600 CB 1.057 Z: 17 8.830 1.949 0.365 0.388 0.750 0.562 CB 1.246 17 residues pruned to eliminate duplicates Z: 13 5.779 1.571 0.604 0.463 1.000 0.667 CB 0.688 13 residues pruned to eliminate duplicates Z: 8 2.933 1.669 0.057 0.300 0.714 0.286 CB 1.100 3 residues pruned to eliminate duplicates Z: 9 4.248 1.396 0.214 0.474 0.750 0.500 O 1.213 Z: 6 2.631 1.840 0.511 0.786 0.800 0.400 CB 0.411 Z: 7 3.648 1.611 0.273 0.516 0.833 0.667 CB 0.858 6 1.902 1.758 0.200 0.247 0.800 0.400 CB 0.675 ? Z: 12 5.609 1.702 0.241 0.362 0.727 0.545 CB 1.277 12 residues pruned to eliminate duplicates Z: 6 2.488 1.738 0.638 0.289 0.600 0.000 N 0.825 Z: 7 3.789 1.946 0.004 0.453 1.000 0.667 CB 0.831 7 residues pruned to eliminate duplicates Z: 8 3.203 1.297 0.710 0.381 0.571 0.429 N 1.084 Z: 7 2.790 1.502 0.207 0.360 0.833 0.500 CB 0.876 7 residues pruned to eliminate duplicates Z: 7 2.363 1.235 0.353 0.523 0.833 0.667 CB 0.677 Z: 7 4.312 1.378 1.050 0.573 0.833 0.667 CB 0.697 Z: 7 2.931 1.431 0.463 0.354 0.667 0.333 O 1.004 Z: 17 6.544 1.872 0.438 0.239 0.812 0.438 CB 1.011 17 residues pruned to eliminate duplicates Z: 6 5.181 1.678 0.773 0.478 0.800 0.400 CB 0.996 6 residues pruned to eliminate duplicates Z: 9 4.380 1.365 0.703 0.341 1.000 0.625 CB 0.792 Z: 15 8.450 1.736 0.362 0.502 0.857 0.643 CB 1.112 15 residues pruned to eliminate duplicates Z: 6 5.603 1.211 0.699 0.738 1.000 0.800 CB 0.984 Z: 7 3.800 1.299 0.598 0.369 0.833 0.500 CB 1.032 6 1.678 1.306 0.347 0.326 0.800 0.400 CB 0.646 ? Z: 6 5.941 1.674 0.427 0.657 1.000 0.400 CB 0.962 Z: 7 3.253 1.258 0.376 0.571 0.833 0.500 O 0.859 6 1.088 1.259 0.188 0.448 0.600 0.600 O 0.573 ? Z: 6 2.225 1.221 0.800 0.303 0.600 0.400 N 0.940 Z: 6 2.310 1.784 0.069 0.426 0.800 0.600 CB 0.731 Z: 6 4.675 1.584 0.959 0.294 0.600 0.600 C 1.413 Z: 9 6.301 1.769 0.388 0.380 0.750 0.375 CB 1.375 9 residues pruned to eliminate duplicates Z: 7 4.325 1.934 0.151 0.268 0.667 0.667 O 1.550 Z: 13 4.509 1.612 0.929 0.326 0.667 0.417 N 0.760 Z: 8 4.415 1.593 0.358 0.472 0.857 0.429 CB 0.926 6 1.634 1.453 -0.100 0.297 0.600 0.400 CB 1.169 ? Z: 6 2.576 1.420 0.456 0.405 0.600 0.600 CB 1.026 Z: 9 4.199 1.407 0.669 0.403 0.750 0.625 O 0.934 7 residues pruned to eliminate duplicates 7 1.582 1.470 0.336 0.228 0.667 0.333 CB 0.678 ? Z: 13 6.374 1.531 0.761 0.405 0.750 0.417 N 1.006 Z: 6 7.008 1.771 0.748 0.533 1.000 0.800 CB 0.980 5 residues pruned to eliminate duplicates Z: 9 3.596 1.295 0.553 0.321 0.750 0.375 N 1.026 7 residues pruned to eliminate duplicates Z: 9 2.581 1.514 0.222 0.257 0.625 0.375 O 1.044 7 1.418 1.271 -0.251 0.269 1.000 0.667 CB 0.790 ? Z: 6 2.591 1.347 0.458 0.286 0.800 0.600 CB 0.938 Z: 6 2.260 1.265 0.308 0.311 0.800 0.200 N 0.941 Z: 17 6.968 1.677 0.432 0.521 0.688 0.375 N 1.033 9 residues pruned to eliminate duplicates Z: 12 5.119 1.505 0.662 0.385 0.727 0.455 CB 0.958 12 residues pruned to eliminate duplicates Z: 9 5.706 1.436 0.314 0.827 1.000 0.750 CB 0.806 8 1.982 1.309 0.335 0.289 0.571 0.429 CB 0.951 ? Z: 9 3.962 1.387 0.276 0.232 1.000 0.375 CB 1.081 Z: 14 5.729 1.727 0.440 0.343 0.615 0.538 CB 1.232 13 residues pruned to eliminate duplicates Z: 9 10.259 1.593 0.666 0.770 1.000 0.375 CB 1.076 10 residues pruned to eliminate duplicates Z: 9 6.415 1.612 0.861 0.271 0.875 0.500 CB 1.121 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 4.397 1.590 0.292 0.432 0.692 0.692 CB 0.920 Z: 6 5.144 1.443 0.720 0.342 1.000 0.400 C 1.102 Z: 6 5.217 1.447 0.501 0.404 1.000 0.400 O 1.188 Z: 8 5.012 1.507 0.133 0.739 1.000 0.571 N 0.896 6 residues pruned to eliminate duplicates Z: 7 6.596 1.619 0.308 0.700 1.000 0.333 N 1.061 8 residues pruned to eliminate duplicates Z: 6 6.567 1.663 0.229 0.679 1.000 0.400 N 1.219 6 residues pruned to eliminate duplicates Z: 6 2.993 1.730 0.165 0.291 0.600 0.400 CB 1.400 Z: 7 9.069 1.692 0.484 0.872 1.000 0.833 CB 1.075 7 residues pruned to eliminate duplicates Z: 6 2.553 1.631 0.173 0.373 0.800 0.400 O 0.855 6 residues pruned to eliminate duplicates Z: 7 9.212 1.991 0.272 0.640 1.000 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 9 7.167 1.774 0.438 0.575 0.875 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 7 5.908 1.819 0.286 0.464 1.000 0.333 CB 1.070 6 residues pruned to eliminate duplicates Z: 6 2.286 1.331 0.408 0.118 0.800 0.200 CA 1.102 6 residues pruned to eliminate duplicates Z: 6 3.222 1.504 0.089 0.553 0.800 0.400 CB 1.045 Z: 6 2.108 1.539 0.578 0.342 0.800 0.200 CB 0.576 Z: 7 4.272 1.602 0.629 0.339 0.667 0.667 O 1.195 7 residues pruned to eliminate duplicates Z: 11 4.081 1.822 0.236 0.214 0.800 0.400 CB 1.004 11 residues pruned to eliminate duplicates Z: 6 6.143 2.198 0.131 0.226 1.000 0.400 CB 1.522 6 residues pruned to eliminate duplicates Z: 7 3.570 1.960 0.290 0.126 0.667 0.167 CB 1.382 7 residues pruned to eliminate duplicates Z: 9 3.988 1.888 0.366 0.129 0.750 0.375 CB 1.158 9 residues pruned to eliminate duplicates Z: 8 6.254 1.663 0.718 0.358 0.857 0.429 CB 1.124 7 residues pruned to eliminate duplicates Z: 10 16.816 2.000 0.654 0.869 1.000 0.889 N 1.238 10 residues pruned to eliminate duplicates Z: 11 13.074 1.796 0.597 0.849 0.900 0.700 N 1.188 11 residues pruned to eliminate duplicates Z: 11 14.543 1.971 0.351 0.723 0.900 0.700 CB 1.569 11 residues pruned to eliminate duplicates Z: 12 14.824 1.830 0.525 0.669 1.000 0.909 CB 1.371 12 residues pruned to eliminate duplicates Z: 9 15.672 2.070 0.741 0.731 0.750 0.750 N 1.665 10 residues pruned to eliminate duplicates Z: 9 21.895 2.123 0.852 0.878 1.000 0.750 N 1.430 10 residues pruned to eliminate duplicates Z: 8 13.599 1.960 0.761 0.780 0.857 0.857 N 1.357 8 residues pruned to eliminate duplicates Z: 9 13.624 1.926 0.550 0.667 0.875 0.625 CB 1.580 7 residues pruned to eliminate duplicates Z: 9 17.359 2.101 0.553 0.867 1.000 0.875 N 1.376 9 residues pruned to eliminate duplicates Z: 10 10.758 1.776 0.585 0.499 1.000 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 9 10.184 1.635 0.955 0.645 0.875 0.875 CB 1.124 9 residues pruned to eliminate duplicates Z: 9 8.993 1.702 0.807 0.509 0.750 0.625 CA 1.366 9 residues pruned to eliminate duplicates Z: 11 9.953 1.734 0.834 0.508 0.700 0.500 CB 1.403 12 residues pruned to eliminate duplicates Z: 9 12.080 1.667 0.749 0.859 1.000 0.625 CA 1.078 9 residues pruned to eliminate duplicates Z: 10 12.296 1.917 0.349 0.790 0.889 0.333 CB 1.382 10 residues pruned to eliminate duplicates Z: 12 11.600 1.891 0.353 0.668 0.909 0.545 CB 1.286 12 residues pruned to eliminate duplicates Z: 23 9.350 1.827 0.316 0.457 0.773 0.409 CB 1.121 20 residues pruned to eliminate duplicates Z: 8 7.872 1.837 0.327 0.801 1.000 0.857 CB 0.938 8 residues pruned to eliminate duplicates Z: 13 11.985 1.809 0.540 0.568 0.917 0.500 N 1.269 13 residues pruned to eliminate duplicates Z: 10 13.770 1.983 0.463 0.663 1.000 0.444 CB 1.360 10 residues pruned to eliminate duplicates Z: 12 10.947 1.877 0.331 0.674 0.909 0.545 CB 1.238 12 residues pruned to eliminate duplicates Z: 13 5.585 1.760 0.355 0.471 0.583 0.250 N 1.194 13 residues pruned to eliminate duplicates Z: 9 3.031 1.741 0.205 0.245 0.625 0.375 N 1.097 9 residues pruned to eliminate duplicates Z: 15 4.947 1.619 0.223 0.335 0.857 0.286 CB 0.933 15 residues pruned to eliminate duplicates Z: 18 6.485 1.776 0.365 0.237 0.765 0.412 CB 1.152 18 residues pruned to eliminate duplicates Z: 18 6.158 1.623 0.479 0.267 0.765 0.412 CB 1.061 11 residues pruned to eliminate duplicates Z: 6 4.618 1.451 0.836 0.581 0.800 0.400 N 0.896 6 residues pruned to eliminate duplicates Z: 7 10.271 1.807 0.574 0.500 1.000 0.500 O 1.475 7 residues pruned to eliminate duplicates Z: 10 9.106 1.697 0.195 0.576 1.000 0.778 CB 1.391 11 residues pruned to eliminate duplicates Z: 6 4.310 1.225 0.621 0.666 1.000 1.000 O 0.832 6 residues pruned to eliminate duplicates Z: 13 9.932 1.668 0.448 0.394 1.000 0.583 O 1.329 13 residues pruned to eliminate duplicates Z: 6 3.871 1.455 0.282 0.474 1.000 0.800 CB 0.954 Z: 6 5.200 1.814 0.326 0.285 0.800 0.200 N 1.538 Z: 8 4.222 1.496 0.100 0.571 0.857 0.714 N 1.056 8 residues pruned to eliminate duplicates Z: 13 8.341 1.916 0.168 0.407 0.917 0.417 CB 1.294 11 residues pruned to eliminate duplicates Z: 8 6.879 1.423 0.812 0.380 1.000 0.143 N 1.146 6 residues pruned to eliminate duplicates Z: 6 11.863 2.087 0.670 0.491 1.000 1.000 N 1.536 Z: 6 6.141 1.594 0.441 0.460 1.000 0.800 N 1.246 6 residues pruned to eliminate duplicates Z: 7 19.659 2.362 0.470 0.724 1.000 0.833 CB 1.889 13 residues pruned to eliminate duplicates Z: 53 32.733 2.095 0.467 0.571 0.865 0.500 CB 1.595 55 residues pruned to eliminate duplicates Z: 20 28.826 2.311 0.281 0.852 0.895 0.842 CB 1.847 20 residues pruned to eliminate duplicates Z: 33 29.410 2.148 0.432 0.636 0.875 0.594 CB 1.701 33 residues pruned to eliminate duplicates Z: 32 34.198 2.233 0.617 0.614 0.871 0.613 CB 1.753 42 residues pruned to eliminate duplicates Z: 21 33.389 2.213 0.397 0.917 1.000 0.950 CB 1.704 21 residues pruned to eliminate duplicates Z: 15 21.864 2.293 0.691 0.607 0.786 0.500 CB 1.733 15 residues pruned to eliminate duplicates Z: 30 40.784 2.280 0.616 0.723 0.931 0.724 CB 1.805 29 residues pruned to eliminate duplicates Z: 21 33.547 2.228 0.543 0.845 0.950 0.650 CB 1.707 21 residues pruned to eliminate duplicates Z: 21 35.699 2.249 0.531 0.794 1.000 0.700 CB 1.792 21 residues pruned to eliminate duplicates Z: 22 33.090 2.204 0.740 0.783 0.810 0.810 N 1.814 22 residues pruned to eliminate duplicates Z: 30 33.260 2.298 0.470 0.674 0.897 0.759 CB 1.737 30 residues pruned to eliminate duplicates Z: 33 37.259 2.229 0.588 0.682 0.906 0.656 CB 1.738 29 residues pruned to eliminate duplicates Z: 20 40.192 2.284 0.665 0.877 0.947 0.684 CB 1.858 24 residues pruned to eliminate duplicates Z: 18 33.383 2.426 0.482 0.890 0.882 0.824 CB 1.837 18 residues pruned to eliminate duplicates Z: 32 33.278 2.220 0.492 0.673 0.935 0.677 CB 1.644 32 residues pruned to eliminate duplicates Z: 24 34.071 2.173 0.697 0.746 0.913 0.696 CB 1.693 24 residues pruned to eliminate duplicates Z: 50 30.716 2.076 0.509 0.579 0.857 0.510 CB 1.515 50 residues pruned to eliminate duplicates Z: 35 32.214 2.195 0.583 0.631 0.824 0.676 CB 1.707 35 residues pruned to eliminate duplicates Z: 22 41.413 2.263 0.732 0.794 1.000 0.810 CB 1.782 21 residues pruned to eliminate duplicates Z: 8 4.166 1.376 0.682 0.468 0.857 0.571 N 0.819 8 residues pruned to eliminate duplicates Z: 9 4.229 1.634 0.289 0.388 0.875 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 6 3.432 1.738 0.114 0.482 0.800 0.600 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 6.728 1.709 0.455 0.606 1.000 0.500 CB 0.865 8 residues pruned to eliminate duplicates Z: 12 11.486 1.848 0.329 0.808 0.909 0.636 CB 1.186 12 residues pruned to eliminate duplicates Z: 15 12.143 1.780 0.692 0.575 0.714 0.571 CB 1.403 15 residues pruned to eliminate duplicates Z: 12 14.953 2.052 0.736 0.679 0.727 0.364 CB 1.477 12 residues pruned to eliminate duplicates Z: 15 16.076 1.887 0.725 0.664 0.857 0.571 N 1.323 15 residues pruned to eliminate duplicates Z: 11 20.372 1.933 0.872 0.869 1.000 0.800 CB 1.301 11 residues pruned to eliminate duplicates Z: 11 17.894 2.039 0.737 0.779 0.800 0.800 CB 1.561 11 residues pruned to eliminate duplicates Z: 16 21.019 1.970 0.552 0.812 0.933 0.533 CB 1.450 16 residues pruned to eliminate duplicates Z: 16 23.941 2.087 0.517 0.853 1.000 0.933 CB 1.443 16 residues pruned to eliminate duplicates Z: 18 18.758 1.893 0.485 0.887 1.000 0.824 CB 1.167 17 residues pruned to eliminate duplicates Z: 14 13.294 1.874 0.427 0.746 0.846 0.692 CB 1.308 14 residues pruned to eliminate duplicates Z: 16 21.347 1.999 0.523 0.807 1.000 0.667 CB 1.386 16 residues pruned to eliminate duplicates Z: 6 4.152 1.910 -0.078 0.773 0.800 0.800 CB 1.035 6 residues pruned to eliminate duplicates Z: 14 16.249 2.029 0.518 0.701 0.846 0.462 CB 1.439 14 residues pruned to eliminate duplicates Z: 18 20.213 1.939 0.550 0.902 1.000 0.765 CB 1.164 17 residues pruned to eliminate duplicates Z: 18 20.520 1.902 0.560 0.886 1.000 0.706 CB 1.210 18 residues pruned to eliminate duplicates Z: 19 21.304 1.910 0.582 0.899 1.000 0.722 CB 1.188 18 residues pruned to eliminate duplicates Z: 10 9.465 1.809 0.528 0.375 1.000 0.667 CA 1.305 10 residues pruned to eliminate duplicates Z: 9 15.694 2.376 0.684 0.403 0.875 0.625 CB 1.756 9 residues pruned to eliminate duplicates Z: 13 11.994 2.063 0.627 0.331 0.917 0.417 CB 1.355 13 residues pruned to eliminate duplicates Z: 10 14.623 2.279 0.614 0.388 0.889 0.667 CB 1.678 10 residues pruned to eliminate duplicates Z: 6 4.108 1.622 0.375 0.382 1.000 0.200 N 0.934 Z: 8 7.032 1.623 0.380 0.579 1.000 0.714 CB 1.099 Z: 10 11.583 2.173 0.427 0.667 0.889 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 15 11.749 1.977 0.352 0.480 0.786 0.643 CB 1.526 23 residues pruned to eliminate duplicates Z: 26 14.615 1.982 0.418 0.431 0.800 0.600 CB 1.396 26 residues pruned to eliminate duplicates Z: 29 22.677 2.113 0.619 0.494 0.821 0.607 CB 1.534 35 residues pruned to eliminate duplicates Z: 26 17.084 1.927 0.596 0.433 0.840 0.480 CB 1.417 26 residues pruned to eliminate duplicates Z: 39 24.245 2.098 0.633 0.444 0.842 0.526 CB 1.444 39 residues pruned to eliminate duplicates Z: 23 23.202 2.028 0.617 0.633 0.909 0.727 CB 1.464 23 residues pruned to eliminate duplicates Z: 21 27.293 2.121 0.706 0.653 0.950 0.600 CB 1.540 21 residues pruned to eliminate duplicates Z: 23 21.558 2.004 0.628 0.559 0.909 0.500 CB 1.463 23 residues pruned to eliminate duplicates Z: 42 30.965 2.092 0.723 0.570 0.902 0.512 CB 1.390 41 residues pruned to eliminate duplicates Z: 21 27.252 2.115 0.668 0.872 0.850 0.650 CB 1.482 21 residues pruned to eliminate duplicates Z: 15 15.234 1.794 1.060 0.545 0.786 0.643 N 1.342 15 residues pruned to eliminate duplicates Z: 37 22.305 2.056 0.674 0.394 0.889 0.500 CB 1.360 37 residues pruned to eliminate duplicates Z: 40 29.639 2.095 0.629 0.523 0.923 0.564 CB 1.472 40 residues pruned to eliminate duplicates Z: 40 33.088 2.136 0.780 0.614 0.846 0.564 CB 1.478 40 residues pruned to eliminate duplicates Z: 30 26.284 2.080 0.623 0.698 0.862 0.655 CB 1.400 30 residues pruned to eliminate duplicates Z: 10 12.405 1.981 0.404 0.691 0.889 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 8 9.569 2.073 0.658 0.709 0.714 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 17.844 2.110 0.963 0.748 0.875 0.750 CB 1.395 9 residues pruned to eliminate duplicates Z: 10 16.317 2.075 0.797 0.710 0.778 0.444 N 1.550 10 residues pruned to eliminate duplicates Z: 15 9.540 1.869 0.804 0.527 0.857 0.357 CB 0.859 15 residues pruned to eliminate duplicates Z: 21 21.734 1.851 0.682 0.613 1.000 0.600 CB 1.403 20 residues pruned to eliminate duplicates Z: 6 2.882 1.659 -0.026 0.344 0.800 0.200 CB 1.181 6 residues pruned to eliminate duplicates Z: 13 5.104 1.639 0.270 0.412 0.750 0.417 CB 1.035 8 residues pruned to eliminate duplicates Z: 6 3.575 1.533 0.672 0.272 0.800 0.400 N 1.010 6 residues pruned to eliminate duplicates Z: 8 4.293 1.645 0.617 0.661 0.857 0.571 CB 0.613 8 residues pruned to eliminate duplicates Z: 9 3.725 1.675 0.494 0.400 0.750 0.750 CB 0.780 9 residues pruned to eliminate duplicates Z: 10 5.064 1.746 0.674 0.431 0.667 0.333 CB 0.930 10 residues pruned to eliminate duplicates Z: 14 5.219 1.672 0.588 0.258 0.769 0.385 CB 0.935 14 residues pruned to eliminate duplicates Z: 15 5.862 1.725 0.718 0.392 0.714 0.357 CB 0.830 15 residues pruned to eliminate duplicates Z: 15 7.393 1.783 0.737 0.305 0.786 0.214 CB 1.009 15 residues pruned to eliminate duplicates Z: 10 3.566 1.648 0.501 0.513 0.667 0.556 CB 0.712 10 residues pruned to eliminate duplicates Z: 16 5.205 1.706 0.332 0.461 0.733 0.400 CB 0.840 16 residues pruned to eliminate duplicates Z: 11 4.517 1.612 0.644 0.329 0.900 0.300 CB 0.723 11 residues pruned to eliminate duplicates Z: 17 8.647 1.746 0.561 0.380 0.875 0.688 CB 1.029 17 residues pruned to eliminate duplicates Z: 16 10.195 1.762 0.623 0.434 0.867 0.667 CB 1.137 16 residues pruned to eliminate duplicates Z: 26 9.948 1.773 0.504 0.392 0.800 0.520 CB 1.045 26 residues pruned to eliminate duplicates Z: 11 6.896 1.631 0.937 0.355 0.700 0.300 N 1.154 11 residues pruned to eliminate duplicates Z: 20 6.753 1.773 0.332 0.331 0.737 0.474 CB 1.071 20 residues pruned to eliminate duplicates Z: 18 7.665 1.705 0.648 0.314 0.706 0.588 CB 1.152 18 residues pruned to eliminate duplicates Z: 12 8.023 1.821 0.464 0.334 0.818 0.455 CB 1.330 12 residues pruned to eliminate duplicates Z: 16 6.154 1.724 0.439 0.317 0.733 0.467 CB 1.068 16 residues pruned to eliminate duplicates Z: 27 7.017 1.694 0.422 0.344 0.692 0.423 CB 0.978 27 residues pruned to eliminate duplicates Z: 7 3.314 1.817 0.024 0.350 0.667 0.167 N 1.283 7 residues pruned to eliminate duplicates Z: 17 10.002 1.776 0.660 0.371 0.875 0.562 CB 1.113 17 residues pruned to eliminate duplicates Z: 17 10.889 1.924 0.235 0.524 0.875 0.562 CB 1.278 17 residues pruned to eliminate duplicates Z: 30 9.027 1.750 0.412 0.331 0.793 0.448 CB 1.030 30 residues pruned to eliminate duplicates Z: 16 7.909 1.934 0.288 0.382 0.800 0.400 CB 1.162 16 residues pruned to eliminate duplicates Z: 34 10.231 1.746 0.486 0.341 0.727 0.424 CB 1.122 34 residues pruned to eliminate duplicates Z: 26 10.639 1.762 0.429 0.348 0.880 0.360 CB 1.132 26 residues pruned to eliminate duplicates Z: 9 10.919 2.025 0.173 0.732 1.000 0.875 CB 1.318 9 residues pruned to eliminate duplicates Z: 33 13.634 1.785 0.441 0.410 0.875 0.531 CB 1.177 33 residues pruned to eliminate duplicates Z: 26 10.224 1.811 0.338 0.363 0.840 0.600 CB 1.163 26 residues pruned to eliminate duplicates Z: 14 9.504 1.986 0.309 0.484 0.923 0.769 CB 1.117 14 residues pruned to eliminate duplicates Z: 29 15.654 1.852 0.504 0.475 0.929 0.607 CB 1.173 29 residues pruned to eliminate duplicates Z: 14 7.764 1.962 0.251 0.389 0.769 0.538 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 10.122 2.028 0.412 0.441 1.000 0.818 CB 1.133 12 residues pruned to eliminate duplicates Z: 38 17.005 1.876 0.411 0.442 0.892 0.568 CB 1.257 38 residues pruned to eliminate duplicates Z: 25 18.159 1.921 0.596 0.471 0.917 0.625 CB 1.359 25 residues pruned to eliminate duplicates Z: 33 17.676 1.857 0.515 0.515 0.938 0.562 CB 1.168 33 residues pruned to eliminate duplicates Z: 9 7.047 1.806 0.383 0.561 0.875 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 10 5.965 1.674 0.649 0.450 0.778 0.444 CB 0.975 10 residues pruned to eliminate duplicates Z: 14 8.529 1.668 0.917 0.368 0.692 0.231 N 1.231 14 residues pruned to eliminate duplicates Z: 20 15.060 1.924 0.589 0.541 0.842 0.579 CB 1.289 20 residues pruned to eliminate duplicates Z: 14 14.901 1.807 0.832 0.716 0.923 0.692 CB 1.112 14 residues pruned to eliminate duplicates Z: 13 15.108 1.908 0.926 0.612 0.750 0.667 CB 1.423 13 residues pruned to eliminate duplicates Z: 10 8.214 1.774 1.090 0.273 0.778 0.333 CB 1.228 10 residues pruned to eliminate duplicates Z: 15 18.541 1.900 0.673 0.736 0.929 0.286 N 1.358 15 residues pruned to eliminate duplicates Z: 12 15.693 1.768 0.757 0.773 0.909 0.636 N 1.316 12 residues pruned to eliminate duplicates Z: 18 24.706 1.857 0.887 0.864 1.000 0.765 CB 1.254 19 residues pruned to eliminate duplicates Z: 20 22.333 1.853 0.572 0.907 1.000 0.842 CB 1.251 19 residues pruned to eliminate duplicates Z: 18 26.412 1.809 1.028 0.896 1.000 0.765 CB 1.251 18 residues pruned to eliminate duplicates Z: 27 15.373 1.853 0.617 0.573 0.808 0.462 CB 1.161 27 residues pruned to eliminate duplicates Z: 11 18.122 1.848 0.898 0.867 1.000 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 9 6.308 1.719 0.456 0.529 0.750 0.375 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 8.758 1.842 0.127 0.793 0.875 0.625 N 1.318 8 residues pruned to eliminate duplicates Z: 8 9.633 1.891 0.204 0.855 1.000 1.000 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 7.567 1.797 0.379 0.728 0.750 0.375 N 1.172 9 residues pruned to eliminate duplicates Z: 9 10.234 1.831 0.680 0.661 0.875 0.500 N 1.157 9 residues pruned to eliminate duplicates Z: 11 6.722 1.732 0.330 0.579 0.700 0.400 CB 1.221 11 residues pruned to eliminate duplicates Z: 20 8.699 1.822 0.506 0.318 0.684 0.421 CB 1.299 28 residues pruned to eliminate duplicates Z: 11 8.731 1.725 0.504 0.668 0.800 0.300 N 1.139 380 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 6 E: 10 F: 9 G: 6 H: 9 I: 13 J: 6 K: 6 L: 7 M: 7 N: 8 O: 8 P: 9 Q: 22 R: 14 S: 13 T: 54 U: 10 V: 19 W: 53 X: 56 Y: 11 CC for partial structure against native data = 20.78 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.634, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.687, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3409 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 690 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.110 1.793 0.291 0.818 1.000 0.875 N 1.288 B: 8 8.066 1.751 0.299 0.770 0.857 0.429 CB 1.231 8 residues pruned to eliminate duplicates C: 17 38.269 2.325 0.721 0.857 1.000 0.625 CB 1.762 D: 18 34.964 2.300 0.512 0.925 0.941 0.941 CB 1.818 19 residues pruned to eliminate duplicates E: 10 10.798 2.095 0.718 0.440 0.889 0.444 CB 1.197 F: 18 33.458 2.261 0.365 0.896 1.000 0.941 CB 1.885 18 residues pruned to eliminate duplicates G: 19 32.854 2.272 0.421 0.877 0.944 0.833 CB 1.844 19 residues pruned to eliminate duplicates H: 19 27.630 2.235 0.390 0.849 0.944 0.778 CB 1.646 19 residues pruned to eliminate duplicates I: 20 30.152 2.174 0.345 0.899 1.000 1.000 CB 1.691 20 residues pruned to eliminate duplicates J: 21 34.491 2.184 0.622 0.855 1.000 0.750 CB 1.607 17 residues pruned to eliminate duplicates K: 9 6.252 1.840 0.482 0.535 0.625 0.500 CB 1.253 L: 18 5.835 1.742 0.368 0.249 0.824 0.412 CB 0.963 M: 8 12.584 2.080 0.239 0.770 1.000 0.714 CB 1.454 N: 21 14.636 1.943 0.304 0.505 0.850 0.600 CB 1.512 6 residues pruned to eliminate duplicates O: 8 16.954 2.032 0.545 0.782 0.857 0.429 N 1.858 8 residues pruned to eliminate duplicates P: 9 10.013 1.843 0.674 0.719 0.625 0.375 CB 1.507 9 residues pruned to eliminate duplicates Q: 21 30.799 2.188 0.424 0.866 0.900 0.750 CB 1.797 20 residues pruned to eliminate duplicates R: 22 31.121 2.141 0.427 0.882 1.000 0.762 CB 1.609 22 residues pruned to eliminate duplicates S: 22 24.632 2.063 0.777 0.746 0.810 0.619 CB 1.454 8 residues pruned to eliminate duplicates T: 8 10.625 2.047 0.214 0.712 0.857 0.571 CB 1.555 U: 10 4.703 1.770 0.242 0.340 0.778 0.444 CB 1.091 V: 23 7.871 1.816 0.210 0.375 0.818 0.591 CB 1.067 23 residues pruned to eliminate duplicates W: 13 25.684 2.184 0.733 0.853 1.000 0.750 CB 1.447 13 residues pruned to eliminate duplicates X: 12 26.795 2.085 0.654 0.904 1.000 0.636 CB 1.668 12 residues pruned to eliminate duplicates Y: 7 18.076 2.078 0.514 0.841 1.000 0.833 N 1.749 7 residues pruned to eliminate duplicates Z: 10 11.162 1.781 0.447 0.891 1.000 0.889 CB 1.038 Z: 19 35.586 2.269 0.519 0.879 1.000 0.833 CB 1.765 19 residues pruned to eliminate duplicates Z: 11 14.504 1.711 0.525 0.866 1.000 0.800 CB 1.287 10 residues pruned to eliminate duplicates Z: 21 40.561 2.194 0.794 0.878 1.000 0.600 CB 1.673 21 residues pruned to eliminate duplicates Z: 20 36.756 2.151 0.668 0.915 1.000 0.842 CB 1.661 19 residues pruned to eliminate duplicates Z: 16 7.943 1.660 0.386 0.420 0.733 0.400 O 1.321 9 residues pruned to eliminate duplicates Z: 9 16.102 2.341 0.182 0.829 1.000 0.750 CB 1.548 9 residues pruned to eliminate duplicates Z: 19 37.922 2.209 0.763 0.878 0.944 0.889 CB 1.763 19 residues pruned to eliminate duplicates Z: 8 15.181 1.719 0.935 0.896 1.000 0.857 CA 1.236 7 residues pruned to eliminate duplicates Z: 6 5.357 1.765 0.309 0.595 0.800 0.600 O 1.184 6 residues pruned to eliminate duplicates Z: 29 16.765 2.056 0.377 0.429 0.857 0.571 CB 1.406 10 residues pruned to eliminate duplicates Z: 8 8.651 1.549 0.715 0.834 0.857 0.429 N 1.077 Z: 9 5.009 1.851 -0.112 0.279 1.000 0.500 CB 1.382 10 residues pruned to eliminate duplicates Z: 21 28.134 2.102 0.901 0.866 0.800 0.700 N 1.441 21 residues pruned to eliminate duplicates Z: 22 35.161 2.131 0.880 0.832 0.952 0.619 CB 1.511 39 residues pruned to eliminate duplicates Z: 10 11.871 1.933 0.607 0.851 1.000 1.000 CB 0.943 Z: 21 9.567 1.767 0.510 0.254 0.750 0.450 N 1.418 Z: 10 6.362 1.772 0.507 0.291 0.889 0.556 CB 1.129 Z: 10 10.862 1.969 0.540 0.848 0.889 0.778 CB 0.997 Z: 19 33.641 2.273 0.489 0.908 0.944 0.889 CB 1.761 20 residues pruned to eliminate duplicates Z: 11 11.150 1.902 0.365 0.530 0.800 0.600 CB 1.648 14 residues pruned to eliminate duplicates Z: 18 9.699 1.857 0.344 0.407 0.941 0.471 CB 1.104 Z: 15 7.345 1.868 0.571 0.345 0.786 0.429 CB 1.007 15 residues pruned to eliminate duplicates Z: 11 11.210 1.781 0.514 0.779 1.000 0.700 N 1.028 Z: 9 15.821 2.036 0.512 0.885 1.000 0.875 CB 1.312 9 residues pruned to eliminate duplicates 7 1.533 1.441 0.074 0.282 0.667 0.333 CB 0.775 ? Z: 10 12.890 1.765 0.635 0.754 0.889 0.556 N 1.336 10 residues pruned to eliminate duplicates Z: 19 9.149 1.901 0.551 0.771 0.778 0.778 CB 0.740 9 residues pruned to eliminate duplicates Z: 8 9.547 1.636 0.537 0.710 1.000 0.714 CB 1.186 Z: 12 12.005 1.889 0.382 0.837 0.909 0.909 CB 1.141 Z: 8 4.861 1.938 -0.130 0.398 1.000 0.714 CB 1.213 Z: 10 7.334 1.847 0.267 0.472 0.778 0.444 CB 1.381 8 residues pruned to eliminate duplicates Z: 10 7.602 1.980 0.678 0.767 1.000 0.889 CB 0.602 Z: 10 14.641 2.095 0.571 0.415 1.000 0.556 CB 1.620 10 residues pruned to eliminate duplicates Z: 8 12.629 1.874 0.418 0.794 1.000 0.571 CB 1.389 8 residues pruned to eliminate duplicates 6 1.681 1.559 -0.114 0.320 0.600 0.600 CB 1.107 ? Z: 14 13.554 2.103 0.419 0.838 0.769 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 28 20.625 2.042 0.606 0.395 0.926 0.519 CB 1.460 28 residues pruned to eliminate duplicates Z: 13 7.197 1.874 0.478 0.759 0.667 0.500 CB 0.894 13 residues pruned to eliminate duplicates Z: 12 10.487 1.944 0.536 0.357 0.818 0.364 CB 1.509 13 residues pruned to eliminate duplicates Z: 13 11.245 1.757 0.788 0.889 0.750 0.667 CB 0.992 Z: 10 15.857 1.937 0.863 0.704 0.778 0.444 N 1.564 10 residues pruned to eliminate duplicates Z: 8 7.711 1.897 0.561 0.581 0.857 0.714 CB 1.062 Z: 11 13.285 1.778 0.517 0.839 0.900 0.700 CB 1.293 10 residues pruned to eliminate duplicates Z: 16 9.515 1.797 0.247 0.402 0.933 0.733 CB 1.302 Z: 9 11.001 2.073 0.223 0.498 0.875 0.500 O 1.757 9 residues pruned to eliminate duplicates Z: 18 17.007 1.822 0.615 0.872 1.000 0.765 CB 1.022 13 residues pruned to eliminate duplicates Z: 15 22.702 2.129 0.997 0.818 0.786 0.643 CB 1.377 15 residues pruned to eliminate duplicates Z: 6 2.792 1.793 0.796 0.280 0.400 0.400 CB 1.242 Z: 9 4.604 2.091 0.667 0.660 0.750 0.500 CB 0.537 4 residues pruned to eliminate duplicates Z: 9 10.528 2.020 0.514 0.446 0.875 0.750 CB 1.470 9 residues pruned to eliminate duplicates Z: 9 6.970 1.895 0.201 0.805 0.625 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 10 9.972 1.877 0.582 0.505 0.778 0.444 O 1.432 15 residues pruned to eliminate duplicates 6 0.814 1.508 -0.026 0.309 0.600 0.400 CB 0.510 ? Z: 6 9.613 1.675 0.838 0.555 1.000 0.600 CB 1.324 Z: 6 5.842 1.846 0.247 0.464 0.800 0.600 CB 1.472 Z: 8 6.623 1.892 0.141 0.651 0.857 0.571 CB 1.175 Z: 11 11.398 1.672 0.222 0.881 1.000 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 13 3.968 1.754 0.589 0.766 1.000 0.833 CB 0.325 13 residues pruned to eliminate duplicates Z: 9 9.688 1.791 0.512 0.887 1.000 0.875 CB 0.911 9 residues pruned to eliminate duplicates Z: 10 4.388 1.738 0.105 0.401 0.778 0.556 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 4.178 1.654 0.445 0.384 0.667 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 10 7.399 1.727 0.496 0.548 1.000 0.889 CB 0.911 10 residues pruned to eliminate duplicates Z: 7 4.864 1.530 0.584 0.803 0.833 0.667 CB 0.754 7 residues pruned to eliminate duplicates Z: 22 30.207 2.135 0.597 0.854 0.952 0.857 CB 1.499 22 residues pruned to eliminate duplicates Z: 10 8.446 1.851 0.461 0.577 0.778 0.667 CB 1.242 10 residues pruned to eliminate duplicates Z: 24 8.094 1.865 0.200 0.321 0.826 0.435 CB 1.112 24 residues pruned to eliminate duplicates Z: 7 9.421 1.735 0.586 0.591 1.000 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 6 2.707 1.525 0.506 0.479 0.600 0.400 CA 0.898 Z: 6 10.976 1.683 0.962 0.861 1.000 1.000 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 6.831 1.549 0.554 0.531 1.000 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 8 5.885 1.826 0.287 0.581 1.000 0.857 CB 0.876 9 residues pruned to eliminate duplicates Z: 9 7.868 1.822 0.168 0.547 0.875 0.625 O 1.427 9 residues pruned to eliminate duplicates Z: 8 5.417 1.627 0.020 0.827 1.000 0.857 CB 0.930 Z: 10 5.254 1.674 0.359 0.315 0.778 0.444 CB 1.215 Z: 9 11.959 1.945 0.672 0.841 0.875 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 13 9.620 1.898 0.316 0.476 0.750 0.583 CB 1.519 13 residues pruned to eliminate duplicates Z: 13 10.174 1.896 0.579 0.452 0.750 0.583 CB 1.375 6 residues pruned to eliminate duplicates Z: 13 7.338 1.826 0.030 0.341 0.917 0.750 O 1.460 13 residues pruned to eliminate duplicates Z: 15 10.202 1.767 0.391 0.486 0.857 0.643 CB 1.313 15 residues pruned to eliminate duplicates Z: 26 11.109 1.879 0.450 0.404 0.800 0.560 CB 1.127 29 residues pruned to eliminate duplicates Z: 30 18.799 2.066 0.400 0.473 0.931 0.586 CB 1.333 30 residues pruned to eliminate duplicates Z: 7 4.274 1.804 -0.028 0.508 1.000 0.833 CB 0.988 Z: 6 3.186 2.016 0.103 0.421 0.800 0.600 CB 0.870 Z: 8 6.159 1.871 0.469 0.836 0.857 0.571 CB 0.740 8 residues pruned to eliminate duplicates Z: 11 8.366 2.065 0.390 0.865 1.000 0.800 CB 0.675 9 residues pruned to eliminate duplicates Z: 9 3.477 1.790 -0.007 0.347 0.750 0.500 CB 1.089 Z: 10 5.348 1.579 0.497 0.341 0.778 0.556 O 1.152 10 residues pruned to eliminate duplicates Z: 6 6.932 2.041 0.407 0.480 0.800 0.600 CB 1.377 Z: 7 8.189 1.629 0.593 0.803 0.833 0.833 CB 1.186 7 residues pruned to eliminate duplicates Z: 6 6.833 2.018 -0.173 0.581 1.000 0.800 O 1.695 6 residues pruned to eliminate duplicates Z: 7 3.691 1.673 0.082 0.469 1.000 0.333 CB 0.859 Z: 8 3.898 1.494 0.482 0.405 0.714 0.429 N 1.030 8 residues pruned to eliminate duplicates Z: 6 4.556 1.783 0.390 0.592 0.800 0.400 CB 0.941 6 residues pruned to eliminate duplicates Z: 6 7.945 1.961 0.445 0.630 0.800 0.800 CB 1.387 6 residues pruned to eliminate duplicates Z: 23 5.410 1.537 0.346 0.261 0.636 0.227 CB 1.151 13 residues pruned to eliminate duplicates Z: 6 3.320 1.706 0.256 0.446 0.800 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 7 8.222 1.695 0.311 0.798 1.000 0.833 CB 1.164 Z: 11 5.539 1.729 0.121 0.649 0.900 0.700 CB 0.873 Z: 10 5.537 1.628 0.510 0.496 0.556 0.444 N 1.356 Z: 7 6.258 1.834 0.378 0.711 1.000 0.833 CB 0.835 Z: 11 10.296 1.756 0.887 0.816 0.900 0.800 CB 0.830 7 residues pruned to eliminate duplicates Z: 9 16.945 1.850 0.853 0.919 1.000 0.875 N 1.232 10 residues pruned to eliminate duplicates Z: 6 7.650 1.342 0.810 0.694 1.000 0.600 CB 1.179 Z: 13 4.917 1.606 0.390 0.274 0.833 0.500 CB 0.987 Z: 10 11.299 1.814 1.070 0.888 0.889 0.667 CB 0.813 11 residues pruned to eliminate duplicates Z: 7 6.467 1.648 0.221 0.507 1.000 0.833 O 1.304 5 residues pruned to eliminate duplicates Z: 7 15.515 1.913 0.822 0.889 1.000 1.000 N 1.308 7 residues pruned to eliminate duplicates Z: 11 22.465 2.012 0.898 0.864 1.000 0.700 CB 1.364 10 residues pruned to eliminate duplicates Z: 7 10.347 2.170 0.630 0.355 1.000 0.333 CB 1.397 7 residues pruned to eliminate duplicates Z: 6 6.234 1.977 0.344 0.847 1.000 1.000 CB 0.779 6 residues pruned to eliminate duplicates Z: 6 4.645 1.574 0.543 0.435 0.800 0.400 N 1.144 Z: 6 3.946 1.588 0.226 0.542 0.800 0.400 CB 1.087 6 residues pruned to eliminate duplicates Z: 9 8.103 1.663 0.437 0.679 0.875 0.625 O 1.162 Z: 7 4.703 1.737 0.054 0.618 0.833 0.333 N 1.125 Z: 7 5.148 1.597 0.393 0.710 1.000 0.833 N 0.781 Z: 9 4.521 1.619 0.196 0.391 0.875 0.375 CB 1.059 9 residues pruned to eliminate duplicates Z: 6 8.083 1.829 0.508 0.655 1.000 0.800 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 7.163 1.782 0.433 0.735 0.875 0.750 CB 0.918 9 residues pruned to eliminate duplicates Z: 9 2.390 1.698 0.186 0.213 0.625 0.375 CB 0.942 Z: 7 9.792 1.933 0.571 0.816 0.833 0.667 N 1.201 7 residues pruned to eliminate duplicates Z: 11 9.716 1.985 0.726 0.433 0.700 0.500 CB 1.373 11 residues pruned to eliminate duplicates Z: 14 30.358 2.125 0.866 0.853 1.000 0.538 CB 1.570 14 residues pruned to eliminate duplicates Z: 12 8.540 2.002 0.207 0.488 0.909 0.636 CB 1.186 9 residues pruned to eliminate duplicates Z: 18 24.735 2.101 0.922 0.708 0.882 0.588 N 1.394 18 residues pruned to eliminate duplicates Z: 11 6.255 1.684 0.605 0.353 0.700 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 6 6.730 1.772 0.576 0.369 0.800 0.600 N 1.551 Z: 14 13.508 1.795 0.629 0.689 0.923 0.769 CB 1.168 14 residues pruned to eliminate duplicates Z: 7 3.821 1.729 0.152 0.363 1.000 0.833 CB 0.908 7 residues pruned to eliminate duplicates Z: 10 22.061 1.989 0.861 0.803 1.000 0.889 CB 1.524 10 residues pruned to eliminate duplicates Z: 12 5.228 1.682 0.183 0.430 0.727 0.455 CB 1.171 5 residues pruned to eliminate duplicates Z: 6 3.453 1.605 1.285 0.714 0.600 0.600 CB 0.578 Z: 9 6.212 1.719 0.313 0.598 0.875 0.625 CB 1.012 Z: 6 4.392 1.560 0.140 0.512 1.000 0.800 N 1.091 7 1.482 1.498 -0.180 0.388 0.667 0.500 CB 0.831 ? Z: 11 8.510 1.633 0.607 0.876 1.000 0.500 CB 0.745 11 residues pruned to eliminate duplicates Z: 9 3.588 1.798 0.477 0.219 0.500 0.375 CB 1.329 9 residues pruned to eliminate duplicates Z: 11 9.214 1.674 0.478 0.645 0.800 0.300 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 7.617 1.817 0.340 0.816 0.857 0.571 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 4.994 1.671 0.149 0.366 1.000 0.600 CB 1.344 Z: 9 5.699 1.555 0.469 0.571 0.875 0.750 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 4.042 1.578 0.760 0.273 0.889 0.444 CB 0.706 Z: 12 4.697 1.789 0.214 0.243 0.636 0.364 CB 1.380 12 residues pruned to eliminate duplicates Z: 32 12.711 1.787 0.459 0.420 0.839 0.581 CB 1.135 32 residues pruned to eliminate duplicates Z: 18 34.210 2.302 0.510 0.764 1.000 0.765 CB 1.889 18 residues pruned to eliminate duplicates Z: 7 8.756 1.672 0.601 0.816 1.000 0.833 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 6.173 1.789 0.462 0.434 0.700 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 6 3.736 1.593 0.369 0.614 0.800 0.800 CB 0.860 Z: 9 3.903 1.625 0.446 0.293 0.625 0.375 O 1.185 Z: 6 4.567 1.508 0.598 0.350 0.800 0.400 CB 1.246 6 residues pruned to eliminate duplicates Z: 7 3.678 1.554 0.429 0.472 0.667 0.500 CB 1.043 7 residues pruned to eliminate duplicates 6 0.714 1.369 -0.068 0.317 0.600 0.200 CB 0.511 ? Z: 6 7.194 1.595 0.583 0.548 1.000 0.800 N 1.216 6 residues pruned to eliminate duplicates Z: 6 9.370 2.096 0.335 0.706 0.800 0.400 CB 1.552 6 residues pruned to eliminate duplicates Z: 7 6.136 1.833 0.217 0.637 1.000 0.833 CB 0.987 Z: 7 3.317 1.650 0.192 0.319 0.667 0.333 O 1.261 Z: 6 10.298 2.155 0.142 0.648 1.000 0.800 CB 1.631 6 residues pruned to eliminate duplicates Z: 6 3.226 1.746 0.223 0.553 0.800 0.400 CB 0.802 6 residues pruned to eliminate duplicates Z: 13 6.917 1.846 0.614 0.441 0.667 0.333 CB 1.069 13 residues pruned to eliminate duplicates Z: 7 2.306 1.781 0.440 0.892 1.000 0.833 CB 0.264 Z: 6 4.046 1.994 0.020 0.386 0.800 0.600 CB 1.255 Z: 7 5.598 1.560 0.271 0.443 1.000 0.667 CB 1.223 Z: 7 5.825 1.724 0.524 0.512 0.833 0.500 N 1.073 16 residues pruned to eliminate duplicates Z: 12 6.906 1.754 0.234 0.376 0.909 0.455 CB 1.208 12 residues pruned to eliminate duplicates 6 1.654 1.263 0.093 0.294 0.800 0.800 CB 0.844 ? Z: 14 6.446 1.736 0.207 0.377 0.769 0.615 CB 1.265 14 residues pruned to eliminate duplicates Z: 21 28.695 2.184 0.660 0.677 0.950 0.600 CB 1.583 21 residues pruned to eliminate duplicates Z: 16 17.208 1.810 0.729 0.781 0.933 0.667 CB 1.188 16 residues pruned to eliminate duplicates Z: 12 10.260 1.677 0.268 0.815 0.909 0.727 CB 1.217 20 residues pruned to eliminate duplicates 6 1.847 1.283 0.274 0.298 0.600 0.600 O 1.055 ? Z: 6 2.865 1.518 0.574 0.360 0.800 0.600 CB 0.779 5 residues pruned to eliminate duplicates Z: 16 28.998 2.107 0.669 0.805 1.000 0.733 CB 1.631 16 residues pruned to eliminate duplicates Z: 9 3.228 1.607 0.570 0.314 0.625 0.375 CB 0.889 6 residues pruned to eliminate duplicates Z: 11 3.919 1.575 0.256 0.366 0.700 0.400 N 1.034 8 residues pruned to eliminate duplicates Z: 23 9.521 1.897 0.454 0.371 0.818 0.500 CB 1.032 23 residues pruned to eliminate duplicates Z: 11 3.409 1.640 0.639 0.322 0.800 0.400 CB 0.610 Z: 14 9.826 1.793 0.522 0.515 0.769 0.615 CB 1.280 14 residues pruned to eliminate duplicates Z: 8 2.584 1.598 0.651 0.613 0.714 0.571 CB 0.466 Z: 6 4.842 1.867 0.020 0.668 1.000 0.600 CB 0.973 Z: 10 2.921 1.442 0.333 0.238 0.778 0.222 CB 0.882 7 1.514 1.400 0.278 0.370 0.667 0.333 N 0.596 ? Z: 10 5.546 1.756 0.125 0.562 0.667 0.667 N 1.322 10 residues pruned to eliminate duplicates Z: 7 9.451 1.805 0.583 0.411 1.000 0.667 CB 1.482 6 residues pruned to eliminate duplicates Z: 16 8.811 1.986 0.390 0.479 0.933 0.733 CB 0.902 12 residues pruned to eliminate duplicates Z: 6 3.874 1.230 0.647 0.648 0.800 0.400 N 0.931 Z: 7 6.621 1.757 0.253 0.488 1.000 0.500 N 1.242 7 residues pruned to eliminate duplicates Z: 7 3.594 1.522 0.093 0.379 0.833 0.500 O 1.204 7 residues pruned to eliminate duplicates Z: 8 2.303 1.277 0.874 0.284 0.714 0.571 N 0.650 Z: 11 5.531 1.760 0.227 0.306 0.800 0.400 CB 1.257 11 residues pruned to eliminate duplicates 6 1.792 1.220 0.245 0.288 0.800 0.600 CB 0.838 ? Z: 13 7.834 1.550 0.678 0.423 0.833 0.583 N 1.131 13 residues pruned to eliminate duplicates Z: 6 5.870 1.486 0.975 0.393 0.800 0.400 N 1.252 Using tripeptides from previous cycle as seeds Z: 10 4.616 1.816 0.090 0.285 0.778 0.444 CB 1.273 23 residues pruned to eliminate duplicates 8 1.770 1.313 0.052 0.267 0.714 0.429 CB 0.884 ? Z: 6 4.831 1.551 0.167 0.472 1.000 0.800 CA 1.228 6 residues pruned to eliminate duplicates Z: 8 4.960 1.763 0.090 0.525 0.714 0.714 CB 1.332 7 residues pruned to eliminate duplicates Z: 6 4.057 1.523 0.742 0.382 0.800 0.800 CB 0.970 Z: 9 7.564 1.689 0.564 0.403 1.000 0.750 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 9.112 2.029 0.587 0.501 0.714 0.429 CB 1.495 8 residues pruned to eliminate duplicates Z: 9 8.487 1.954 0.316 0.562 0.750 0.625 O 1.466 9 residues pruned to eliminate duplicates Z: 11 7.902 1.838 0.415 0.524 0.700 0.500 CB 1.340 11 residues pruned to eliminate duplicates Z: 11 4.746 1.651 0.127 0.373 0.900 0.400 CB 1.026 5 residues pruned to eliminate duplicates Z: 7 3.532 1.373 0.100 0.525 0.833 0.333 N 1.117 Z: 7 3.829 1.364 0.233 0.495 1.000 0.667 N 0.935 7 residues pruned to eliminate duplicates Z: 7 4.273 1.432 0.252 0.322 1.000 0.667 O 1.183 7 residues pruned to eliminate duplicates Z: 16 8.486 1.739 0.486 0.410 0.733 0.533 CB 1.271 16 residues pruned to eliminate duplicates Z: 13 7.327 1.741 0.317 0.303 0.917 0.417 CB 1.253 21 residues pruned to eliminate duplicates Z: 7 3.563 1.468 0.878 0.385 0.833 0.500 CB 0.716 7 residues pruned to eliminate duplicates Z: 13 8.245 1.838 0.466 0.498 0.833 0.583 CB 1.063 13 residues pruned to eliminate duplicates Z: 15 8.427 1.748 0.485 0.449 0.786 0.571 CB 1.164 17 residues pruned to eliminate duplicates Z: 7 2.457 1.438 0.290 0.222 0.667 0.333 CB 1.124 Z: 6 7.632 1.874 0.222 0.830 1.000 0.600 CB 1.120 Z: 6 9.036 1.766 0.858 0.772 1.000 0.600 CB 0.968 5 residues pruned to eliminate duplicates Z: 6 8.244 1.859 0.372 0.871 1.000 0.800 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 7.901 1.996 0.491 0.492 1.000 0.600 CB 1.197 6 residues pruned to eliminate duplicates Z: 6 2.839 1.596 0.324 0.335 0.600 0.000 CB 1.200 Z: 6 3.376 1.362 0.144 0.303 1.000 0.600 N 1.207 5 residues pruned to eliminate duplicates Z: 6 4.690 1.366 0.494 0.577 1.000 0.600 N 0.954 Z: 6 4.667 1.467 0.875 0.249 1.000 0.600 CB 1.014 11 residues pruned to eliminate duplicates Z: 6 4.323 1.530 0.628 0.277 1.000 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 7 5.042 1.693 0.882 0.419 0.667 0.667 CA 1.054 7 residues pruned to eliminate duplicates Z: 10 14.016 1.846 0.738 0.671 1.000 0.778 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 17.891 1.773 0.795 0.867 1.000 0.778 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 12.182 1.769 0.727 0.670 0.889 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 9.772 1.889 0.592 0.692 0.857 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 13.204 1.909 0.886 0.542 0.857 0.571 CB 1.552 8 residues pruned to eliminate duplicates Z: 9 7.902 1.778 0.790 0.622 0.750 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 11 9.137 1.633 0.663 0.716 0.900 0.700 CB 0.972 11 residues pruned to eliminate duplicates Z: 6 3.462 1.685 0.719 0.565 1.000 0.200 CB 0.502 6 residues pruned to eliminate duplicates Z: 16 10.130 1.830 0.505 0.530 0.867 0.333 CB 1.063 14 residues pruned to eliminate duplicates Z: 10 11.377 1.901 0.404 0.738 0.889 0.444 CB 1.291 14 residues pruned to eliminate duplicates Z: 11 9.213 1.830 0.375 0.658 0.800 0.500 N 1.250 11 residues pruned to eliminate duplicates Z: 13 11.870 1.831 0.546 0.510 0.917 0.333 N 1.307 11 residues pruned to eliminate duplicates Z: 11 10.153 1.817 0.666 0.725 0.800 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 12 9.411 1.859 0.388 0.653 0.909 0.455 N 1.050 12 residues pruned to eliminate duplicates Z: 11 11.829 1.962 0.312 0.739 0.900 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 10.477 1.891 0.334 0.641 0.818 0.545 N 1.342 14 residues pruned to eliminate duplicates Z: 6 6.368 1.836 0.235 0.357 1.000 0.800 N 1.467 4 residues pruned to eliminate duplicates Z: 7 4.762 1.578 0.179 0.446 1.000 0.833 N 1.104 7 residues pruned to eliminate duplicates Z: 6 6.237 1.922 0.159 0.294 1.000 0.800 N 1.578 6 residues pruned to eliminate duplicates Z: 23 10.287 1.776 0.465 0.407 0.818 0.409 CB 1.136 23 residues pruned to eliminate duplicates Z: 6 5.674 1.687 0.438 0.368 1.000 0.800 CA 1.205 6 residues pruned to eliminate duplicates Z: 10 9.916 1.866 0.228 0.465 1.000 1.000 O 1.496 10 residues pruned to eliminate duplicates Z: 15 11.822 1.836 0.431 0.331 0.929 0.429 CB 1.559 16 residues pruned to eliminate duplicates Z: 7 9.872 1.749 0.609 0.504 1.000 0.667 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 4.864 1.829 0.123 0.459 1.000 0.600 CB 1.104 6 residues pruned to eliminate duplicates Z: 10 4.922 1.842 0.054 0.323 0.889 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 12 7.049 1.841 0.279 0.439 0.909 0.455 CB 1.058 12 residues pruned to eliminate duplicates Z: 10 9.261 2.067 0.183 0.548 1.000 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 13 6.918 1.959 0.282 0.398 0.750 0.417 CB 1.181 13 residues pruned to eliminate duplicates Z: 11 8.306 2.112 0.174 0.402 1.000 0.600 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 5.550 2.040 0.150 0.386 0.900 0.600 CB 0.938 11 residues pruned to eliminate duplicates Z: 15 12.472 1.747 0.727 0.502 1.000 0.643 CB 1.103 24 residues pruned to eliminate duplicates Z: 8 5.780 1.655 0.600 0.438 0.857 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 11 11.049 2.081 0.144 0.508 0.900 0.700 CB 1.618 11 residues pruned to eliminate duplicates Z: 10 9.955 2.114 0.256 0.440 0.889 0.667 CB 1.496 10 residues pruned to eliminate duplicates Z: 23 12.900 1.838 0.434 0.353 0.864 0.545 CB 1.416 27 residues pruned to eliminate duplicates Z: 6 7.779 2.009 0.439 0.407 0.800 0.600 CB 1.658 6 residues pruned to eliminate duplicates Z: 24 11.260 1.931 0.272 0.381 0.870 0.435 CB 1.249 24 residues pruned to eliminate duplicates Z: 10 10.076 2.062 0.266 0.415 0.889 0.333 CB 1.583 10 residues pruned to eliminate duplicates Z: 10 9.234 2.021 0.267 0.384 0.889 0.333 CB 1.530 10 residues pruned to eliminate duplicates Z: 11 8.108 1.973 0.311 0.428 0.700 0.500 CB 1.526 11 residues pruned to eliminate duplicates Z: 27 27.673 2.213 0.565 0.585 0.846 0.577 CB 1.706 26 residues pruned to eliminate duplicates Z: 18 35.135 2.308 0.623 0.833 0.941 0.824 CB 1.813 18 residues pruned to eliminate duplicates Z: 19 26.996 2.249 0.549 0.734 0.889 0.722 CB 1.665 19 residues pruned to eliminate duplicates Z: 20 26.333 2.220 0.466 0.683 0.947 0.684 CB 1.656 20 residues pruned to eliminate duplicates Z: 28 33.596 2.246 0.474 0.692 0.963 0.704 CB 1.701 28 residues pruned to eliminate duplicates Z: 19 29.314 2.268 0.551 0.745 0.889 0.611 CB 1.774 19 residues pruned to eliminate duplicates Z: 20 29.489 2.153 0.874 0.692 0.895 0.684 CB 1.573 20 residues pruned to eliminate duplicates Z: 19 23.180 2.260 0.682 0.646 0.833 0.500 N 1.505 19 residues pruned to eliminate duplicates Z: 17 20.714 1.994 0.662 0.629 0.938 0.438 N 1.476 17 residues pruned to eliminate duplicates Z: 20 31.608 2.213 0.683 0.805 0.947 0.684 CB 1.575 20 residues pruned to eliminate duplicates Z: 22 33.936 2.179 0.639 0.771 0.952 0.714 CB 1.712 22 residues pruned to eliminate duplicates Z: 22 35.073 2.205 0.679 0.786 0.952 0.810 CB 1.688 22 residues pruned to eliminate duplicates Z: 20 30.725 2.224 0.724 0.717 0.947 0.474 CB 1.595 20 residues pruned to eliminate duplicates Z: 20 29.224 2.223 0.596 0.740 0.895 0.684 CB 1.703 20 residues pruned to eliminate duplicates Z: 23 28.858 2.149 0.563 0.739 0.864 0.682 CB 1.711 23 residues pruned to eliminate duplicates Z: 39 30.437 2.126 0.526 0.638 0.921 0.579 CB 1.452 39 residues pruned to eliminate duplicates Z: 37 28.082 2.046 0.613 0.642 0.861 0.639 CB 1.443 37 residues pruned to eliminate duplicates Z: 21 32.388 2.199 0.847 0.824 0.850 0.750 CB 1.584 21 residues pruned to eliminate duplicates Z: 21 39.545 2.276 0.713 0.836 0.950 0.700 CB 1.787 21 residues pruned to eliminate duplicates Z: 21 39.731 2.225 0.714 0.852 1.000 0.650 CB 1.723 21 residues pruned to eliminate duplicates Z: 24 41.161 2.193 0.966 0.729 0.913 0.652 CB 1.774 24 residues pruned to eliminate duplicates Z: 6 6.561 1.715 0.309 0.625 1.000 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 8 3.593 1.399 0.487 0.466 0.857 0.429 N 0.789 8 residues pruned to eliminate duplicates Z: 19 12.846 1.792 0.426 0.896 1.000 0.889 CB 0.849 19 residues pruned to eliminate duplicates Z: 8 9.991 1.900 0.469 0.574 1.000 0.571 CB 1.260 8 residues pruned to eliminate duplicates Z: 7 8.683 1.822 0.883 0.720 0.833 0.333 CB 1.016 7 residues pruned to eliminate duplicates Z: 16 12.400 1.744 0.398 0.698 0.867 0.533 CB 1.265 16 residues pruned to eliminate duplicates Z: 17 14.355 1.857 0.303 0.895 1.000 0.688 CB 1.064 17 residues pruned to eliminate duplicates Z: 11 9.395 1.564 0.511 0.787 0.900 0.300 N 1.085 11 residues pruned to eliminate duplicates Z: 8 3.195 1.510 0.429 0.359 0.714 0.143 N 0.912 8 residues pruned to eliminate duplicates Z: 15 15.877 1.859 0.459 0.850 1.000 0.857 CB 1.159 15 residues pruned to eliminate duplicates Z: 15 11.649 1.860 0.342 0.783 0.857 0.786 CB 1.134 15 residues pruned to eliminate duplicates Z: 11 13.573 1.778 0.425 0.900 1.000 0.800 CB 1.210 11 residues pruned to eliminate duplicates Z: 14 13.415 1.875 0.392 0.857 1.000 0.846 CB 1.051 14 residues pruned to eliminate duplicates Z: 15 12.694 1.813 0.448 0.777 1.000 0.929 CB 1.013 15 residues pruned to eliminate duplicates Z: 12 13.878 1.792 0.761 0.856 0.909 0.636 CB 1.075 12 residues pruned to eliminate duplicates Z: 14 13.714 1.896 0.454 0.822 1.000 0.846 CB 1.043 14 residues pruned to eliminate duplicates Z: 14 12.401 1.870 0.385 0.821 1.000 0.769 CB 1.005 14 residues pruned to eliminate duplicates Z: 11 14.554 1.827 0.525 0.872 1.000 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 19 14.310 1.809 0.367 0.794 0.944 0.722 CB 1.116 19 residues pruned to eliminate duplicates Z: 9 11.895 2.304 0.621 0.205 1.000 0.375 CB 1.596 9 residues pruned to eliminate duplicates Z: 11 11.357 2.145 0.565 0.210 1.000 0.500 CB 1.506 11 residues pruned to eliminate duplicates Z: 10 13.130 2.157 0.651 0.337 1.000 0.556 CB 1.469 10 residues pruned to eliminate duplicates Z: 28 15.098 2.077 0.391 0.408 0.852 0.593 CB 1.301 28 residues pruned to eliminate duplicates Z: 9 14.562 2.300 0.669 0.388 1.000 0.500 CB 1.510 9 residues pruned to eliminate duplicates Z: 10 9.688 2.220 0.573 0.289 0.889 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 14 8.366 2.041 0.485 0.240 0.769 0.308 CB 1.345 14 residues pruned to eliminate duplicates Z: 12 10.664 1.986 0.540 0.273 1.000 0.455 CB 1.359 12 residues pruned to eliminate duplicates Z: 27 17.434 2.047 0.647 0.351 0.846 0.538 CB 1.408 27 residues pruned to eliminate duplicates Z: 26 16.182 2.056 0.368 0.383 0.880 0.560 CB 1.481 26 residues pruned to eliminate duplicates Z: 19 13.819 1.932 0.353 0.525 0.889 0.500 CB 1.367 19 residues pruned to eliminate duplicates Z: 28 13.843 1.989 0.427 0.332 0.852 0.481 CB 1.324 28 residues pruned to eliminate duplicates Z: 22 13.836 1.927 0.868 0.335 0.714 0.381 CB 1.407 22 residues pruned to eliminate duplicates Z: 15 13.850 2.014 0.440 0.460 0.857 0.786 CB 1.551 15 residues pruned to eliminate duplicates Z: 16 14.770 2.075 0.385 0.502 0.867 0.667 CB 1.527 16 residues pruned to eliminate duplicates Z: 31 13.591 1.977 0.252 0.342 0.867 0.533 CB 1.373 31 residues pruned to eliminate duplicates Z: 28 15.199 2.011 0.592 0.342 0.889 0.444 CB 1.220 39 residues pruned to eliminate duplicates Z: 26 18.003 2.096 0.562 0.348 0.880 0.560 CB 1.474 26 residues pruned to eliminate duplicates Z: 21 16.822 1.997 0.539 0.545 0.900 0.550 CB 1.301 21 residues pruned to eliminate duplicates Z: 26 16.884 2.096 0.521 0.387 0.840 0.560 CB 1.421 26 residues pruned to eliminate duplicates Z: 19 8.228 1.870 0.390 0.371 0.722 0.444 CB 1.187 Z: 7 16.852 2.281 0.672 0.705 0.833 0.333 N 1.797 19 residues pruned to eliminate duplicates Z: 12 24.710 2.199 0.872 0.846 0.909 0.636 CB 1.479 19 residues pruned to eliminate duplicates Z: 20 12.818 1.937 0.562 0.439 0.789 0.316 CB 1.312 20 residues pruned to eliminate duplicates Z: 22 21.587 2.064 0.563 0.618 0.857 0.571 CB 1.523 22 residues pruned to eliminate duplicates Z: 36 23.446 2.087 0.648 0.453 0.829 0.571 CB 1.460 36 residues pruned to eliminate duplicates Z: 21 22.272 2.138 0.685 0.584 0.850 0.450 N 1.500 21 residues pruned to eliminate duplicates Z: 25 25.884 2.061 0.669 0.628 0.917 0.708 CB 1.485 25 residues pruned to eliminate duplicates Z: 30 26.245 2.084 0.726 0.610 0.897 0.448 CB 1.361 30 residues pruned to eliminate duplicates Z: 31 27.675 2.121 0.592 0.700 0.867 0.700 CB 1.439 31 residues pruned to eliminate duplicates Z: 32 22.161 2.058 0.681 0.656 0.839 0.516 CB 1.186 32 residues pruned to eliminate duplicates Z: 32 25.575 2.086 0.710 0.621 0.871 0.645 CB 1.319 32 residues pruned to eliminate duplicates Z: 31 25.324 2.101 0.672 0.650 0.867 0.600 CB 1.320 31 residues pruned to eliminate duplicates Z: 39 25.403 2.108 0.725 0.517 0.842 0.553 CB 1.323 39 residues pruned to eliminate duplicates Z: 11 11.534 2.070 0.717 0.574 0.800 0.500 CB 1.194 11 residues pruned to eliminate duplicates Z: 42 21.367 2.062 0.523 0.482 0.805 0.512 CB 1.344 42 residues pruned to eliminate duplicates Z: 12 13.911 2.106 0.653 0.631 0.818 0.545 CB 1.302 12 residues pruned to eliminate duplicates Z: 14 15.000 1.979 0.871 0.542 0.923 0.308 CB 1.168 14 residues pruned to eliminate duplicates Z: 32 23.236 2.028 0.688 0.626 0.839 0.548 CB 1.291 32 residues pruned to eliminate duplicates Z: 32 24.244 2.026 0.680 0.592 0.871 0.548 CB 1.345 32 residues pruned to eliminate duplicates Z: 13 9.375 1.873 0.619 0.498 0.833 0.500 CB 1.074 13 residues pruned to eliminate duplicates Z: 35 16.295 1.903 0.506 0.513 0.794 0.500 CB 1.212 35 residues pruned to eliminate duplicates Z: 12 4.793 1.728 0.381 0.432 0.636 0.182 N 1.020 12 residues pruned to eliminate duplicates Z: 14 5.946 1.634 0.369 0.317 0.769 0.154 N 1.172 Z: 7 10.522 1.657 0.800 0.819 1.000 0.833 N 1.091 21 residues pruned to eliminate duplicates Z: 9 6.193 1.760 0.133 0.494 0.875 0.625 CB 1.263 Z: 10 13.895 1.718 0.711 0.853 1.000 1.000 N 1.164 19 residues pruned to eliminate duplicates Z: 8 12.124 2.010 0.467 0.688 1.000 1.000 CA 1.307 8 residues pruned to eliminate duplicates Z: 11 11.217 1.585 0.613 0.866 1.000 0.700 N 1.015 11 residues pruned to eliminate duplicates Z: 10 13.218 1.816 0.546 0.647 1.000 0.778 CA 1.368 10 residues pruned to eliminate duplicates Z: 12 11.600 1.781 0.596 0.546 0.818 0.636 CA 1.438 10 residues pruned to eliminate duplicates Z: 6 7.435 1.531 0.545 0.758 1.000 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 6 6.406 1.601 0.470 0.590 1.000 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 7 4.564 1.570 0.369 0.449 0.833 0.167 CB 1.096 7 residues pruned to eliminate duplicates Z: 17 7.543 1.699 0.366 0.355 0.812 0.438 CB 1.169 23 residues pruned to eliminate duplicates Z: 15 5.897 1.622 0.406 0.364 0.714 0.429 CB 1.120 8 residues pruned to eliminate duplicates Z: 6 3.780 1.647 0.691 0.177 0.800 0.000 CB 1.122 6 residues pruned to eliminate duplicates Z: 12 4.493 1.758 0.298 0.206 0.818 0.364 CB 1.027 12 residues pruned to eliminate duplicates Z: 19 8.088 1.829 0.253 0.272 0.889 0.389 CB 1.213 19 residues pruned to eliminate duplicates Z: 35 12.859 1.873 0.536 0.326 0.824 0.500 CB 1.126 35 residues pruned to eliminate duplicates Z: 18 8.520 1.903 0.403 0.339 0.765 0.588 CB 1.207 18 residues pruned to eliminate duplicates Z: 33 11.552 1.836 0.486 0.333 0.844 0.375 CB 1.064 33 residues pruned to eliminate duplicates Z: 14 8.414 1.858 0.450 0.383 0.923 0.538 CB 1.063 14 residues pruned to eliminate duplicates Z: 18 9.450 1.912 0.390 0.327 0.824 0.529 CB 1.267 18 residues pruned to eliminate duplicates Z: 16 9.537 1.886 0.489 0.410 0.800 0.533 CB 1.204 16 residues pruned to eliminate duplicates Z: 17 7.957 1.842 0.345 0.353 0.875 0.500 CB 1.075 17 residues pruned to eliminate duplicates Z: 24 11.612 1.906 0.510 0.414 0.870 0.609 CB 1.058 24 residues pruned to eliminate duplicates Z: 25 13.104 1.900 0.595 0.403 0.875 0.458 CB 1.117 25 residues pruned to eliminate duplicates Z: 10 8.493 1.941 0.534 0.576 0.889 0.778 CB 0.994 10 residues pruned to eliminate duplicates Z: 24 13.499 1.915 0.520 0.453 0.870 0.696 CB 1.167 24 residues pruned to eliminate duplicates Z: 8 9.502 2.038 0.602 0.648 1.000 0.857 CB 0.959 8 residues pruned to eliminate duplicates Z: 8 9.235 2.089 0.458 0.566 1.000 0.714 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 8.241 2.019 0.554 0.483 1.000 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 20 5.595 1.830 0.206 0.243 0.842 0.368 CB 0.930 20 residues pruned to eliminate duplicates Z: 16 7.867 1.953 0.456 0.374 0.800 0.533 CB 1.021 16 residues pruned to eliminate duplicates Z: 20 9.704 1.936 0.573 0.352 0.842 0.368 CB 1.019 20 residues pruned to eliminate duplicates Z: 14 9.245 2.040 0.545 0.495 0.923 0.615 CB 0.886 14 residues pruned to eliminate duplicates Z: 22 10.210 1.762 0.518 0.413 0.762 0.429 CB 1.197 22 residues pruned to eliminate duplicates Z: 18 12.179 1.966 0.709 0.526 0.706 0.412 CB 1.214 18 residues pruned to eliminate duplicates Z: 17 6.910 2.049 0.260 0.393 0.625 0.438 CB 1.199 17 residues pruned to eliminate duplicates Z: 10 5.254 1.904 0.389 0.469 0.667 0.333 CB 1.024 10 residues pruned to eliminate duplicates Z: 9 6.742 1.888 0.777 0.492 0.625 0.375 CB 1.146 9 residues pruned to eliminate duplicates Z: 14 10.575 1.806 0.634 0.450 0.846 0.462 CB 1.235 14 residues pruned to eliminate duplicates Z: 22 15.039 1.905 0.617 0.546 0.810 0.571 CB 1.259 22 residues pruned to eliminate duplicates Z: 9 7.723 1.659 1.177 0.839 1.000 0.875 CB 0.565 9 residues pruned to eliminate duplicates Z: 11 7.818 1.672 0.888 0.340 0.800 0.600 CB 1.165 Z: 6 5.551 1.489 0.735 0.669 1.000 0.600 CB 0.822 17 residues pruned to eliminate duplicates Z: 15 10.637 1.759 0.531 0.719 0.786 0.643 CB 1.102 15 residues pruned to eliminate duplicates Z: 13 7.215 1.801 0.785 0.420 0.667 0.417 CB 1.056 13 residues pruned to eliminate duplicates Z: 9 12.231 1.695 1.059 0.793 0.750 0.500 N 1.277 9 residues pruned to eliminate duplicates Z: 7 9.428 1.617 0.784 0.705 0.833 0.667 O 1.329 7 residues pruned to eliminate duplicates Z: 17 13.132 1.726 0.648 0.835 0.875 0.688 CB 0.988 16 residues pruned to eliminate duplicates Z: 10 7.996 1.595 0.498 0.749 0.889 0.778 CB 1.004 10 residues pruned to eliminate duplicates Z: 17 13.659 1.739 0.517 0.876 0.875 0.750 CB 1.075 17 residues pruned to eliminate duplicates Z: 11 15.987 1.745 0.594 0.887 1.000 0.700 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 13.374 1.985 0.676 0.627 0.900 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 14.099 1.878 0.474 0.823 1.000 0.778 CB 1.284 10 residues pruned to eliminate duplicates Z: 12 12.906 1.948 0.668 0.578 0.818 0.273 N 1.358 12 residues pruned to eliminate duplicates Z: 9 15.292 2.020 0.736 0.833 0.875 0.625 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 18.506 2.136 0.742 0.785 0.875 0.375 CB 1.563 9 residues pruned to eliminate duplicates Z: 9 18.372 2.128 0.810 0.797 1.000 0.375 CB 1.300 9 residues pruned to eliminate duplicates Z: 15 11.905 1.825 0.531 0.565 0.857 0.357 N 1.248 11 residues pruned to eliminate duplicates Z: 11 8.233 1.854 0.818 0.642 0.600 0.400 N 1.127 11 residues pruned to eliminate duplicates Z: 11 11.550 1.984 0.674 0.655 0.700 0.500 CB 1.360 11 residues pruned to eliminate duplicates 373 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 11 E: 6 F: 7 G: 8 H: 10 I: 50 J: 10 K: 14 L: 7 M: 6 N: 7 O: 7 P: 10 Q: 20 R: 15 S: 12 T: 52 U: 6 V: 18 W: 8 X: 11 Y: 47 Z: 13 CC for partial structure against native data = 20.10 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.547, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.632, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.689, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3385 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 675 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 17.408 2.137 0.569 0.841 1.000 0.857 CB 1.463 B: 7 13.467 1.990 0.572 0.840 1.000 1.000 N 1.311 C: 17 10.147 1.946 0.385 0.441 0.875 0.625 CB 1.144 D: 10 9.177 1.992 0.340 0.488 0.778 0.444 CB 1.491 9 residues pruned to eliminate duplicates E: 9 17.974 2.060 0.651 0.786 1.000 0.875 CB 1.452 8 residues pruned to eliminate duplicates F: 10 9.307 1.753 0.181 0.876 1.000 0.889 CB 1.089 10 residues pruned to eliminate duplicates G: 13 11.021 1.904 0.411 0.461 0.833 0.417 CB 1.479 H: 21 34.224 2.204 0.552 0.854 1.000 0.650 CB 1.652 I: 21 32.880 2.166 0.617 0.862 0.950 0.550 CB 1.623 21 residues pruned to eliminate duplicates J: 19 34.433 2.294 0.472 0.862 0.944 0.722 CB 1.869 19 residues pruned to eliminate duplicates K: 8 14.227 2.132 0.155 0.906 1.000 1.000 CB 1.553 8 residues pruned to eliminate duplicates L: 22 30.456 2.170 0.408 0.884 1.000 0.810 CB 1.572 M: 9 10.431 1.937 0.116 0.584 1.000 0.750 O 1.574 N: 9 8.008 1.816 0.267 0.732 0.875 0.625 CA 1.142 7 residues pruned to eliminate duplicates O: 6 8.293 2.185 -0.280 0.837 1.000 0.600 O 1.763 6 residues pruned to eliminate duplicates P: 21 35.452 2.206 0.640 0.836 0.900 0.750 CB 1.823 21 residues pruned to eliminate duplicates Q: 10 8.974 1.886 0.366 0.495 0.778 0.444 N 1.501 10 residues pruned to eliminate duplicates R: 13 10.621 1.940 0.571 0.406 0.917 0.417 CB 1.212 S: 7 6.369 1.799 0.493 0.403 0.667 0.333 N 1.609 T: 21 34.276 2.215 0.736 0.889 0.900 0.700 CB 1.595 21 residues pruned to eliminate duplicates U: 13 13.265 1.943 0.362 0.904 0.917 0.833 CB 1.124 13 residues pruned to eliminate duplicates V: 18 40.227 2.405 0.679 0.908 0.941 0.824 CB 1.822 19 residues pruned to eliminate duplicates W: 9 10.446 1.967 0.640 0.799 0.875 0.500 CB 1.007 X: 20 29.223 2.121 0.841 0.902 0.895 0.632 CB 1.369 20 residues pruned to eliminate duplicates Y: 8 12.502 1.823 0.361 0.890 1.000 1.000 CA 1.370 9 residues pruned to eliminate duplicates Z: 17 7.642 1.888 0.238 0.407 0.875 0.500 CB 1.031 Z: 21 32.021 2.078 0.882 0.837 0.900 0.600 N 1.522 22 residues pruned to eliminate duplicates Z: 6 5.277 2.218 0.509 0.801 0.800 0.600 CB 0.677 Z: 13 15.617 1.991 0.589 0.861 0.833 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 8 7.359 1.789 0.557 0.428 0.857 0.571 N 1.255 Z: 13 15.814 1.890 0.453 0.898 1.000 0.750 CB 1.189 12 residues pruned to eliminate duplicates Z: 6 4.426 2.000 0.410 0.482 0.600 0.600 CB 1.191 Z: 9 10.946 2.004 0.516 0.703 0.875 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 12 23.665 2.127 0.992 0.856 0.909 0.818 CB 1.366 13 residues pruned to eliminate duplicates Z: 10 11.117 1.881 0.372 0.486 0.889 0.778 O 1.638 9 residues pruned to eliminate duplicates Z: 12 18.477 2.048 0.570 0.859 1.000 0.727 CB 1.275 12 residues pruned to eliminate duplicates Z: 6 2.816 1.888 0.388 0.526 0.800 0.600 CB 0.586 Z: 18 12.091 2.034 0.298 0.374 0.882 0.647 CB 1.440 18 residues pruned to eliminate duplicates 6 0.625 2.142 -0.621 0.863 1.000 0.800 CB 0.253 ? Z: 7 9.499 1.987 0.224 0.574 1.000 0.667 CB 1.485 7 residues pruned to eliminate duplicates Z: 15 12.237 1.837 0.519 0.874 1.000 0.786 CB 0.853 Z: 8 5.528 1.796 0.329 0.340 0.714 0.429 CB 1.459 Z: 10 17.709 1.897 0.891 0.803 0.778 0.667 CB 1.624 10 residues pruned to eliminate duplicates Z: 8 4.054 1.661 0.229 0.405 0.714 0.429 CB 1.162 Z: 9 13.375 1.936 0.551 0.782 1.000 0.375 CB 1.228 Z: 6 3.878 1.747 0.064 0.482 0.800 0.800 N 1.188 Z: 11 9.978 1.828 0.832 0.724 0.800 0.400 CB 0.962 Z: 8 21.068 2.130 0.758 0.824 1.000 0.429 N 1.607 8 residues pruned to eliminate duplicates Z: 21 29.482 2.109 0.637 0.900 0.950 0.850 CB 1.436 21 residues pruned to eliminate duplicates Z: 18 11.302 2.113 0.290 0.321 0.824 0.529 CB 1.487 18 residues pruned to eliminate duplicates Z: 17 14.572 1.823 0.489 0.839 0.938 0.812 CB 1.070 17 residues pruned to eliminate duplicates Z: 12 20.583 1.916 0.615 0.895 1.000 0.727 CB 1.438 12 residues pruned to eliminate duplicates Z: 23 9.107 1.830 0.276 0.336 0.864 0.409 CB 1.152 Z: 11 11.257 1.947 0.318 0.511 1.000 0.600 CB 1.373 12 residues pruned to eliminate duplicates Z: 13 9.373 1.595 0.759 0.734 0.833 0.500 CB 0.938 20 residues pruned to eliminate duplicates Z: 14 8.869 1.665 0.110 0.428 1.000 0.462 O 1.434 21 residues pruned to eliminate duplicates Z: 13 5.811 1.782 0.391 0.281 0.833 0.583 CB 1.040 Z: 10 10.682 1.832 0.439 0.843 0.889 0.667 N 1.132 Z: 16 18.699 1.963 0.854 0.764 0.800 0.600 N 1.312 16 residues pruned to eliminate duplicates Z: 7 5.638 1.869 0.008 0.405 0.833 0.500 O 1.620 8 residues pruned to eliminate duplicates Z: 11 4.772 1.892 -0.035 0.436 0.700 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 9 6.975 1.568 0.578 0.401 0.875 0.500 CB 1.265 Z: 9 4.279 1.782 0.325 0.410 0.875 0.375 CB 0.805 Z: 19 26.355 2.263 0.195 0.910 0.944 0.944 CB 1.726 19 residues pruned to eliminate duplicates Z: 8 9.669 1.777 1.015 0.462 0.857 0.571 CB 1.238 Z: 9 9.085 1.798 0.375 0.744 0.750 0.625 CA 1.392 9 residues pruned to eliminate duplicates Z: 8 5.199 1.747 0.486 0.621 0.857 0.571 CB 0.788 Z: 11 8.580 1.861 0.330 0.860 0.900 0.800 CB 0.896 Z: 17 6.493 1.903 0.215 0.338 0.750 0.375 CB 1.116 16 residues pruned to eliminate duplicates Z: 6 2.691 1.469 0.278 0.425 0.800 0.400 CB 0.866 Z: 7 4.009 1.780 0.219 0.520 0.833 0.500 CB 0.887 Z: 11 13.943 2.055 0.245 0.921 1.000 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 8 9.099 1.900 0.626 0.673 0.714 0.571 C 1.328 7 residues pruned to eliminate duplicates Z: 14 15.497 1.929 0.576 0.859 0.923 0.769 CB 1.127 15 residues pruned to eliminate duplicates Z: 18 13.573 2.048 0.518 0.403 0.882 0.529 CB 1.330 18 residues pruned to eliminate duplicates Z: 7 6.806 1.762 0.913 0.425 0.667 0.333 N 1.336 Z: 12 4.940 1.542 0.478 0.274 0.909 0.364 CB 0.929 Z: 9 6.778 1.637 0.878 0.485 0.625 0.500 N 1.267 Z: 18 15.896 1.754 0.669 0.817 0.882 0.824 CB 1.134 12 residues pruned to eliminate duplicates Z: 7 6.101 1.817 0.183 0.424 1.000 0.500 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 4.931 1.925 -0.061 0.862 1.000 0.833 CB 0.818 Z: 7 9.160 1.988 0.163 0.736 1.000 1.000 CB 1.309 7 residues pruned to eliminate duplicates Z: 10 5.952 1.543 0.234 0.457 0.889 0.444 CB 1.225 Z: 7 2.691 1.393 -0.052 0.383 0.833 0.500 O 1.131 Z: 9 11.562 1.838 0.638 0.775 0.875 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 16 13.921 1.785 0.470 0.803 0.933 0.600 CB 1.127 14 residues pruned to eliminate duplicates Z: 8 8.758 1.918 0.460 0.876 1.000 0.857 CB 0.859 8 residues pruned to eliminate duplicates Z: 10 3.907 1.826 0.431 0.202 0.667 0.333 CB 1.066 Z: 17 21.208 1.725 0.672 0.896 1.000 0.875 CB 1.317 16 residues pruned to eliminate duplicates Z: 23 9.094 1.810 0.342 0.356 0.818 0.545 CB 1.140 20 residues pruned to eliminate duplicates Z: 10 7.698 1.734 0.655 0.775 0.889 0.667 CB 0.789 Z: 46 24.606 2.085 0.407 0.506 0.889 0.556 CB 1.399 51 residues pruned to eliminate duplicates Z: 7 11.792 1.907 0.594 0.735 1.000 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 12 10.282 1.830 0.377 0.652 0.909 0.455 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 3.518 1.708 0.223 0.242 0.857 0.571 N 1.001 Z: 13 18.930 2.004 0.593 0.861 0.917 0.667 N 1.372 13 residues pruned to eliminate duplicates Z: 12 9.394 2.029 0.274 0.329 1.000 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 6 4.433 1.192 0.895 0.831 1.000 0.600 CB 0.659 Z: 7 5.560 1.715 0.143 0.521 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 8 2.863 1.426 1.093 0.336 0.429 0.429 N 1.012 Z: 9 9.301 1.868 0.632 0.861 0.875 0.750 CB 0.906 9 residues pruned to eliminate duplicates Z: 7 3.562 1.638 0.047 0.410 0.667 0.667 CA 1.398 Z: 9 11.794 1.946 0.568 0.874 0.875 0.750 CB 1.137 9 residues pruned to eliminate duplicates Z: 10 6.781 1.893 0.590 0.851 1.000 0.667 CB 0.556 10 residues pruned to eliminate duplicates Z: 8 8.761 1.836 0.373 0.444 0.857 0.286 CB 1.624 8 residues pruned to eliminate duplicates Z: 9 2.770 1.624 0.044 0.337 0.625 0.375 CB 1.104 Z: 9 10.346 1.954 0.621 0.724 1.000 0.625 CB 0.944 11 residues pruned to eliminate duplicates Z: 10 12.786 1.743 0.392 0.803 1.000 0.556 N 1.349 11 residues pruned to eliminate duplicates Z: 11 17.417 1.989 0.739 0.868 0.900 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 8 5.593 1.713 0.188 0.437 1.000 0.571 CB 1.109 Z: 14 16.983 1.753 0.505 0.800 1.000 0.538 CB 1.373 14 residues pruned to eliminate duplicates Z: 6 2.742 1.769 0.178 0.266 0.800 0.600 CB 0.960 Z: 10 12.018 1.875 0.456 0.838 0.889 0.444 N 1.234 10 residues pruned to eliminate duplicates Z: 21 40.602 2.202 0.787 0.885 1.000 0.650 CB 1.666 21 residues pruned to eliminate duplicates Z: 14 5.789 1.942 0.251 0.348 0.692 0.462 CB 1.126 14 residues pruned to eliminate duplicates Z: 11 17.687 1.990 0.597 0.769 1.000 0.900 CB 1.387 11 residues pruned to eliminate duplicates Z: 6 4.959 1.739 0.164 0.519 0.800 0.600 N 1.343 Z: 6 3.601 1.586 0.088 0.433 0.800 0.600 O 1.250 Z: 20 33.337 2.165 0.939 0.888 0.895 0.684 N 1.467 20 residues pruned to eliminate duplicates Z: 8 4.168 1.455 0.581 0.518 1.000 0.571 CB 0.673 7 residues pruned to eliminate duplicates Z: 6 4.634 1.419 0.917 0.548 0.800 0.400 N 0.909 Z: 21 25.763 2.148 0.630 0.659 0.900 0.600 CB 1.577 21 residues pruned to eliminate duplicates Z: 6 2.121 1.595 0.147 0.430 0.600 0.400 CB 0.929 Z: 8 9.002 2.057 0.678 0.387 0.714 0.571 CB 1.557 8 residues pruned to eliminate duplicates Z: 6 4.469 1.790 0.298 0.683 1.000 0.600 CB 0.727 Z: 13 4.363 1.657 0.543 0.806 0.833 0.667 CB 0.452 Z: 7 6.655 1.672 0.390 0.717 0.833 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 9 4.861 1.530 0.829 0.580 0.875 0.625 CB 0.650 Z: 7 5.272 1.612 0.519 0.371 0.833 0.500 CB 1.211 5 residues pruned to eliminate duplicates Z: 17 8.690 1.728 0.782 0.333 0.688 0.500 CB 1.232 8 1.784 1.916 -0.520 0.471 1.000 0.714 CB 0.756 ? Z: 19 16.634 1.824 0.345 0.863 1.000 0.833 CB 1.173 16 residues pruned to eliminate duplicates Z: 7 14.552 1.795 1.005 0.736 1.000 0.667 CB 1.336 7 residues pruned to eliminate duplicates Z: 19 8.253 1.871 0.223 0.375 0.833 0.389 CB 1.166 19 residues pruned to eliminate duplicates Z: 7 5.299 1.828 -0.018 0.690 1.000 0.833 CB 1.013 Z: 7 5.500 1.880 0.335 0.492 0.667 0.500 CB 1.353 7 residues pruned to eliminate duplicates Z: 21 35.129 2.231 0.566 0.872 1.000 0.650 CB 1.639 21 residues pruned to eliminate duplicates Z: 22 8.952 1.890 0.212 0.353 0.952 0.571 CB 1.050 25 residues pruned to eliminate duplicates Z: 21 27.283 2.045 0.691 0.813 0.900 0.750 CB 1.493 21 residues pruned to eliminate duplicates Z: 14 8.151 1.972 0.609 0.772 0.769 0.615 CB 0.728 6 residues pruned to eliminate duplicates Z: 15 12.090 1.810 0.353 0.840 0.929 0.786 CB 1.060 15 residues pruned to eliminate duplicates Z: 15 5.778 1.549 0.423 0.308 0.857 0.571 CB 1.012 8 residues pruned to eliminate duplicates Z: 9 12.147 1.873 0.578 0.587 0.875 0.750 CA 1.527 9 residues pruned to eliminate duplicates Z: 6 4.750 1.792 0.114 0.366 0.800 0.600 O 1.536 Z: 6 5.485 1.841 0.373 0.772 0.600 0.400 N 1.271 6 residues pruned to eliminate duplicates Z: 6 2.811 1.663 -0.015 0.780 1.000 0.600 CB 0.599 Z: 9 7.554 1.906 0.036 0.480 1.000 0.625 N 1.380 9 residues pruned to eliminate duplicates Z: 8 11.706 1.942 0.800 0.867 1.000 0.857 CB 0.926 8 residues pruned to eliminate duplicates Z: 9 3.851 1.372 0.593 0.278 0.875 0.625 CB 0.915 Z: 14 13.158 1.875 0.685 0.814 0.923 0.615 CB 0.953 14 residues pruned to eliminate duplicates Z: 6 2.935 1.698 0.437 0.478 0.600 0.400 CB 0.917 Z: 6 3.912 1.736 0.281 0.822 1.000 1.000 CB 0.595 Z: 7 4.628 1.490 1.062 0.727 1.000 0.333 CB 0.501 Z: 8 3.358 1.474 0.300 0.587 0.857 0.286 CB 0.711 Z: 7 3.407 1.498 0.217 0.487 1.000 0.667 CB 0.773 Z: 20 42.091 2.205 0.912 0.921 0.947 0.842 CB 1.702 20 residues pruned to eliminate duplicates Z: 19 19.145 1.663 0.936 0.820 1.000 0.611 CB 1.062 19 residues pruned to eliminate duplicates Z: 9 3.043 1.558 -0.057 0.597 0.750 0.625 CB 0.890 Z: 9 4.338 1.887 0.324 0.430 0.625 0.500 CB 1.056 7 residues pruned to eliminate duplicates Z: 6 4.203 1.672 0.467 0.484 0.800 0.800 N 0.974 Z: 13 7.170 1.851 0.222 0.308 0.833 0.500 CB 1.359 8 residues pruned to eliminate duplicates Z: 14 11.962 1.974 0.171 0.513 0.923 0.769 CB 1.536 15 residues pruned to eliminate duplicates Z: 12 6.973 1.744 0.281 0.475 0.818 0.545 CB 1.180 12 residues pruned to eliminate duplicates Z: 6 6.133 1.651 0.356 0.809 0.800 0.600 CB 1.170 Z: 9 3.406 1.747 0.291 0.391 0.625 0.375 CB 0.959 9 residues pruned to eliminate duplicates Z: 8 3.816 1.617 0.149 0.369 0.714 0.429 O 1.250 7 residues pruned to eliminate duplicates Z: 9 4.780 1.521 0.465 0.363 0.750 0.375 CB 1.172 Z: 7 4.383 1.790 0.166 0.595 0.833 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 13 6.963 1.884 0.500 0.444 0.750 0.417 CB 1.004 Z: 7 7.370 1.709 0.424 0.676 0.833 0.667 CB 1.261 Z: 6 3.191 1.279 0.310 0.292 1.000 0.600 CB 1.075 Z: 7 4.009 1.438 0.041 0.689 0.833 0.500 CB 1.104 Z: 10 6.146 1.682 0.519 0.763 0.889 0.444 CB 0.715 13 residues pruned to eliminate duplicates Z: 14 16.386 1.938 0.578 0.787 1.000 0.846 CB 1.155 14 residues pruned to eliminate duplicates Z: 6 4.018 1.480 0.466 0.466 0.800 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 10 7.063 1.912 0.398 0.283 0.889 0.444 CB 1.266 10 residues pruned to eliminate duplicates Z: 17 9.881 2.050 0.228 0.355 0.875 0.500 CB 1.311 17 residues pruned to eliminate duplicates Z: 6 3.217 1.504 0.521 0.419 0.600 0.600 O 1.140 Z: 11 6.278 1.696 0.519 0.300 0.800 0.300 CB 1.205 9 residues pruned to eliminate duplicates Z: 6 4.914 1.930 0.131 0.580 0.800 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 7 3.137 1.445 0.357 0.437 0.833 0.667 CB 0.836 Z: 9 14.347 1.755 0.720 0.842 1.000 0.875 CB 1.253 8 residues pruned to eliminate duplicates Z: 10 12.730 1.769 0.935 0.873 0.889 0.667 CB 1.016 11 residues pruned to eliminate duplicates 6 1.716 1.508 -0.124 0.100 0.800 0.600 N 1.210 ? Z: 15 15.881 1.793 0.588 0.884 0.857 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 11 6.586 1.792 0.089 0.387 0.800 0.500 CB 1.504 11 residues pruned to eliminate duplicates Z: 8 3.575 1.464 0.358 0.329 0.714 0.571 O 1.148 Z: 9 11.254 2.017 0.110 0.686 1.000 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 12 7.038 1.829 0.501 0.430 0.818 0.545 CB 1.015 13 residues pruned to eliminate duplicates Z: 6 2.331 1.383 0.436 0.507 0.800 0.200 CB 0.651 Z: 9 2.329 1.267 0.404 0.249 0.625 0.375 N 0.988 Z: 13 10.997 1.953 0.475 0.299 0.917 0.333 N 1.505 13 residues pruned to eliminate duplicates Z: 8 5.034 1.560 0.283 0.413 0.857 0.429 N 1.216 Z: 36 30.586 2.062 0.520 0.616 0.914 0.629 CB 1.617 36 residues pruned to eliminate duplicates Z: 6 2.898 1.347 0.408 0.292 0.800 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 11 2.571 1.677 0.191 0.168 0.500 0.200 N 1.219 11 residues pruned to eliminate duplicates Z: 10 7.258 1.899 0.364 0.811 1.000 0.778 CB 0.712 10 residues pruned to eliminate duplicates Z: 8 3.334 1.324 0.156 0.557 0.857 0.286 CB 0.909 Z: 9 12.272 1.818 0.683 0.869 0.875 0.750 N 1.184 8 residues pruned to eliminate duplicates Z: 7 5.461 1.931 0.366 0.809 0.500 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 8 4.150 1.335 0.487 0.381 0.857 0.429 CA 1.046 Z: 15 22.785 2.012 1.075 0.769 0.929 0.500 N 1.238 15 residues pruned to eliminate duplicates Z: 14 7.193 1.747 0.645 0.797 0.923 0.692 CB 0.580 12 residues pruned to eliminate duplicates Z: 6 3.449 1.439 0.409 0.334 0.800 0.800 CB 1.140 Z: 6 4.034 1.692 0.238 0.608 0.800 0.600 N 0.972 6 residues pruned to eliminate duplicates Z: 6 3.604 1.494 0.732 0.337 0.800 0.800 CB 0.930 Z: 7 5.576 1.346 0.692 0.494 1.000 0.667 N 1.006 Z: 7 2.076 1.470 0.185 0.250 0.667 0.500 CB 0.973 Z: 22 15.142 1.859 0.585 0.412 0.905 0.667 CB 1.359 12 residues pruned to eliminate duplicates Z: 6 2.896 1.263 0.302 0.476 1.000 0.400 CB 0.807 7 1.948 1.210 0.312 0.412 0.833 0.667 CB 0.659 ? 7 1.973 1.460 0.670 0.449 0.333 0.333 CB 1.044 ? Z: 8 4.561 1.951 0.072 0.516 0.857 0.714 CB 0.946 8 residues pruned to eliminate duplicates Z: 8 7.887 1.848 0.339 0.644 0.857 0.714 N 1.228 8 residues pruned to eliminate duplicates Z: 6 6.227 1.371 0.736 0.509 1.000 0.200 CB 1.160 Z: 6 2.258 1.271 1.135 0.642 0.800 0.800 CB 0.407 Z: 9 8.924 1.690 0.659 0.396 1.000 0.750 CB 1.256 9 residues pruned to eliminate duplicates Z: 11 4.594 1.758 0.519 0.270 0.700 0.500 CB 1.009 11 residues pruned to eliminate duplicates Z: 6 2.111 1.254 0.336 0.419 1.000 0.400 CB 0.613 Z: 8 4.400 1.615 0.240 0.782 1.000 0.571 CB 0.648 6 residues pruned to eliminate duplicates Z: 9 3.049 1.547 0.269 0.419 0.625 0.375 N 0.956 Z: 10 4.997 1.755 0.563 0.352 0.778 0.667 CB 0.916 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.650 1.365 0.473 0.657 0.800 0.200 N 1.118 Z: 6 8.815 1.534 0.837 0.638 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 4.721 1.550 0.660 0.334 1.000 0.600 O 0.984 6 residues pruned to eliminate duplicates Z: 6 3.587 1.723 0.058 0.462 0.800 0.400 O 1.144 6 residues pruned to eliminate duplicates Z: 11 8.646 1.790 0.322 0.472 0.800 0.500 N 1.486 11 residues pruned to eliminate duplicates Z: 12 6.621 1.756 0.199 0.375 0.909 0.455 N 1.192 12 residues pruned to eliminate duplicates Z: 19 13.168 1.852 0.566 0.365 0.833 0.389 CB 1.484 30 residues pruned to eliminate duplicates Z: 6 7.114 1.940 0.449 0.365 1.000 0.600 CB 1.308 6 residues pruned to eliminate duplicates Z: 8 6.143 2.002 0.607 0.469 0.571 0.429 CB 1.302 8 residues pruned to eliminate duplicates Z: 13 9.882 1.842 0.392 0.409 0.833 0.417 O 1.469 13 residues pruned to eliminate duplicates Z: 11 8.088 1.785 0.355 0.436 0.800 0.500 N 1.412 11 residues pruned to eliminate duplicates Z: 6 3.055 1.421 0.229 0.461 0.800 0.200 N 1.017 Z: 8 7.231 1.566 0.466 0.653 0.857 0.429 CB 1.204 6 residues pruned to eliminate duplicates Z: 7 6.774 1.596 0.322 0.693 0.833 0.667 N 1.318 7 residues pruned to eliminate duplicates Z: 7 4.901 1.718 0.403 0.495 0.833 0.667 N 1.001 7 residues pruned to eliminate duplicates Z: 8 6.399 1.796 0.335 0.412 0.857 0.571 N 1.291 8 residues pruned to eliminate duplicates Z: 7 8.666 1.994 0.318 0.508 1.000 0.667 N 1.336 7 residues pruned to eliminate duplicates Z: 8 5.728 1.805 0.167 0.444 0.857 0.571 N 1.269 8 residues pruned to eliminate duplicates Z: 9 4.932 1.678 0.299 0.364 0.750 0.375 N 1.236 9 residues pruned to eliminate duplicates Z: 11 4.215 1.510 0.665 0.206 0.700 0.400 N 1.073 Z: 7 2.952 1.256 0.263 0.410 0.833 0.833 CB 1.002 6 residues pruned to eliminate duplicates 6 1.773 1.421 0.242 0.247 0.800 0.400 O 0.752 ? Z: 6 4.791 1.838 -0.108 0.408 1.000 0.600 CA 1.440 Z: 8 4.619 1.737 0.602 0.333 0.857 0.571 CB 0.879 Z: 7 7.027 1.830 0.760 0.291 0.833 0.500 N 1.351 Z: 6 2.942 1.546 0.464 0.295 0.600 0.400 O 1.219 Z: 6 2.798 1.288 0.592 0.289 1.000 0.600 CA 0.774 5 residues pruned to eliminate duplicates Z: 6 2.454 1.640 0.446 0.165 0.800 0.400 CA 0.869 6 residues pruned to eliminate duplicates Z: 25 9.388 1.893 0.305 0.323 0.833 0.458 CB 1.131 40 residues pruned to eliminate duplicates Z: 22 15.485 1.918 0.457 0.493 0.857 0.667 CB 1.420 31 residues pruned to eliminate duplicates Z: 10 7.753 1.962 -0.015 0.584 0.889 0.667 CB 1.388 10 residues pruned to eliminate duplicates Z: 15 15.330 1.977 0.445 0.617 0.929 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 9 12.562 1.989 0.249 0.796 1.000 0.875 CB 1.379 9 residues pruned to eliminate duplicates Z: 12 7.495 1.773 0.130 0.367 1.000 0.727 N 1.300 12 residues pruned to eliminate duplicates Z: 19 18.333 2.095 0.711 0.413 0.944 0.556 CB 1.398 19 residues pruned to eliminate duplicates Z: 21 19.341 2.047 0.520 0.605 0.900 0.550 CB 1.398 21 residues pruned to eliminate duplicates Z: 16 16.539 2.083 0.577 0.593 0.867 0.400 N 1.372 16 residues pruned to eliminate duplicates Z: 12 19.146 2.198 0.766 0.756 0.909 0.364 N 1.303 12 residues pruned to eliminate duplicates Z: 32 21.731 1.984 0.552 0.560 0.839 0.581 CB 1.425 39 residues pruned to eliminate duplicates Z: 26 27.775 2.067 0.704 0.666 0.960 0.640 CB 1.409 26 residues pruned to eliminate duplicates Z: 22 21.569 2.100 0.614 0.665 0.857 0.524 CB 1.391 22 residues pruned to eliminate duplicates Z: 20 16.238 2.086 0.603 0.548 0.789 0.421 CB 1.347 20 residues pruned to eliminate duplicates Z: 29 29.752 2.044 0.682 0.765 0.929 0.714 CB 1.392 29 residues pruned to eliminate duplicates Z: 21 21.358 2.157 0.664 0.745 0.800 0.550 N 1.336 21 residues pruned to eliminate duplicates Z: 16 10.110 1.862 0.613 0.443 0.733 0.333 CB 1.256 16 residues pruned to eliminate duplicates Z: 8 12.341 2.022 0.618 0.568 0.857 0.571 CB 1.558 8 residues pruned to eliminate duplicates Z: 15 11.199 1.874 0.939 0.467 0.714 0.429 N 1.193 15 residues pruned to eliminate duplicates Z: 26 27.612 2.036 0.864 0.664 0.920 0.520 N 1.359 22 residues pruned to eliminate duplicates Z: 11 22.839 2.061 0.631 0.873 1.000 0.700 N 1.565 14 residues pruned to eliminate duplicates Z: 13 23.817 1.962 0.791 0.897 1.000 0.917 N 1.401 13 residues pruned to eliminate duplicates Z: 14 15.719 1.856 0.654 0.814 0.846 0.462 N 1.277 14 residues pruned to eliminate duplicates Z: 6 2.448 1.724 0.160 0.276 0.800 0.600 N 0.881 6 residues pruned to eliminate duplicates Z: 13 5.708 1.792 -0.002 0.336 0.917 0.500 CB 1.203 13 residues pruned to eliminate duplicates Z: 6 2.009 1.464 0.181 0.156 0.800 0.000 CB 0.990 6 residues pruned to eliminate duplicates Z: 9 4.036 1.582 0.037 0.391 0.750 0.125 CB 1.302 9 residues pruned to eliminate duplicates Z: 6 3.945 1.838 0.014 0.374 0.800 0.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 8 4.713 1.798 0.452 0.579 1.000 0.571 CB 0.633 Z: 6 2.733 1.519 0.434 0.362 0.600 0.400 N 1.085 6 residues pruned to eliminate duplicates Z: 8 10.605 1.813 0.506 0.783 1.000 0.857 CB 1.144 11 residues pruned to eliminate duplicates Z: 7 10.695 1.957 0.563 0.807 1.000 0.667 CB 1.093 8 residues pruned to eliminate duplicates Z: 7 8.771 1.693 0.769 0.700 1.000 0.667 CB 0.996 7 residues pruned to eliminate duplicates Z: 7 3.123 1.707 0.348 0.164 0.667 0.167 CB 1.252 7 residues pruned to eliminate duplicates 7 1.496 1.433 0.571 0.099 0.500 0.167 O 0.906 ? Z: 11 4.282 1.597 0.110 0.368 0.800 0.400 CB 1.100 Z: 6 4.136 1.681 0.370 0.351 1.000 0.800 CB 0.944 6 residues pruned to eliminate duplicates Z: 8 4.975 1.685 0.059 0.475 1.000 0.286 CB 1.081 11 residues pruned to eliminate duplicates Z: 11 14.643 1.777 0.699 0.762 1.000 0.600 CB 1.215 11 residues pruned to eliminate duplicates Z: 7 7.993 2.035 0.516 0.658 0.833 0.167 CB 1.096 7 residues pruned to eliminate duplicates Z: 9 13.973 2.063 0.673 0.638 0.875 0.625 CB 1.438 10 residues pruned to eliminate duplicates Z: 10 16.498 1.901 0.631 0.783 1.000 0.556 CB 1.383 9 residues pruned to eliminate duplicates Z: 10 15.774 1.903 0.665 0.739 0.889 0.444 CB 1.506 10 residues pruned to eliminate duplicates Z: 11 8.676 1.832 0.639 0.548 0.900 0.400 CB 0.968 12 residues pruned to eliminate duplicates Z: 10 22.746 2.015 0.820 0.845 1.000 0.889 CB 1.538 9 residues pruned to eliminate duplicates Z: 10 16.990 1.964 0.439 0.820 1.000 0.667 CB 1.518 10 residues pruned to eliminate duplicates Z: 11 13.943 1.972 0.442 0.732 0.900 0.500 CB 1.398 9 residues pruned to eliminate duplicates Z: 11 12.010 1.833 0.500 0.776 0.900 0.500 N 1.203 11 residues pruned to eliminate duplicates Z: 11 10.705 1.963 0.288 0.638 0.800 0.500 CB 1.472 11 residues pruned to eliminate duplicates Z: 10 13.181 1.970 0.356 0.686 1.000 0.444 CB 1.387 11 residues pruned to eliminate duplicates Z: 11 11.279 1.841 0.637 0.746 0.800 0.300 N 1.187 11 residues pruned to eliminate duplicates Z: 12 7.155 1.770 0.505 0.577 0.727 0.455 CB 1.034 12 residues pruned to eliminate duplicates Z: 12 12.427 1.913 0.577 0.540 0.909 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 18 7.977 1.752 0.286 0.413 0.824 0.353 CB 1.141 12 residues pruned to eliminate duplicates Z: 12 13.633 1.898 0.502 0.671 0.909 0.636 N 1.354 11 residues pruned to eliminate duplicates Z: 9 5.427 1.544 0.452 0.385 0.750 0.625 N 1.290 7 residues pruned to eliminate duplicates Z: 6 5.772 1.749 0.441 0.431 0.800 0.800 O 1.375 6 residues pruned to eliminate duplicates Z: 14 11.671 1.912 0.298 0.357 0.923 0.538 O 1.648 13 residues pruned to eliminate duplicates Z: 6 3.905 1.572 0.353 0.292 1.000 0.400 CA 1.037 6 residues pruned to eliminate duplicates Z: 14 11.829 1.987 0.265 0.374 0.923 0.538 CB 1.617 15 residues pruned to eliminate duplicates Z: 6 3.683 1.496 0.444 0.197 0.800 0.200 CA 1.367 6 residues pruned to eliminate duplicates Z: 13 14.255 1.795 0.860 0.505 1.000 0.583 CB 1.226 14 residues pruned to eliminate duplicates Z: 6 2.358 1.425 0.506 0.399 0.600 0.600 CB 0.911 6 residues pruned to eliminate duplicates Z: 8 3.646 1.775 0.363 0.328 0.714 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 12 5.966 1.818 0.261 0.407 0.818 0.545 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 8.673 1.957 0.314 0.435 0.909 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 12 10.592 1.923 0.459 0.441 1.000 0.364 CB 1.210 12 residues pruned to eliminate duplicates Z: 11 7.623 1.955 0.349 0.474 0.900 0.400 CB 1.043 11 residues pruned to eliminate duplicates Z: 12 10.021 1.952 0.401 0.527 0.909 0.727 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 7.334 1.934 0.320 0.483 0.800 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 12 11.651 1.941 0.315 0.513 1.000 0.545 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 4.300 1.741 0.204 0.371 0.750 0.500 N 1.110 9 residues pruned to eliminate duplicates Z: 25 6.359 1.774 0.011 0.367 0.875 0.500 CB 0.954 25 residues pruned to eliminate duplicates Z: 17 6.690 1.577 0.256 0.357 0.938 0.312 CB 1.051 15 residues pruned to eliminate duplicates Z: 6 2.449 1.428 -0.059 0.672 1.000 0.800 CB 0.695 6 residues pruned to eliminate duplicates Z: 19 7.341 1.981 0.055 0.302 1.000 0.556 CB 1.033 19 residues pruned to eliminate duplicates Z: 21 9.860 1.908 0.202 0.359 0.950 0.600 CB 1.179 22 residues pruned to eliminate duplicates Z: 7 4.193 1.714 0.402 0.261 0.833 0.167 CA 1.124 7 residues pruned to eliminate duplicates Z: 11 11.007 2.022 0.264 0.498 1.000 0.500 CB 1.365 11 residues pruned to eliminate duplicates Z: 11 11.660 2.093 0.216 0.467 0.900 0.500 CB 1.665 11 residues pruned to eliminate duplicates Z: 8 13.599 2.080 0.261 0.638 1.000 0.857 CB 1.722 8 residues pruned to eliminate duplicates Z: 6 9.373 2.186 0.151 0.652 0.800 0.600 CA 1.807 6 residues pruned to eliminate duplicates Z: 9 8.920 2.135 -0.001 0.420 1.000 0.625 CB 1.606 9 residues pruned to eliminate duplicates Z: 14 7.190 1.797 0.027 0.396 1.000 0.462 CB 1.207 14 residues pruned to eliminate duplicates Z: 10 9.637 2.027 0.317 0.377 0.889 0.556 CA 1.544 10 residues pruned to eliminate duplicates Z: 11 8.171 2.061 0.096 0.467 0.900 0.400 CB 1.314 11 residues pruned to eliminate duplicates Z: 22 26.900 2.189 0.544 0.621 0.905 0.667 CB 1.711 22 residues pruned to eliminate duplicates Z: 47 23.088 1.977 0.402 0.492 0.891 0.522 CB 1.390 44 residues pruned to eliminate duplicates Z: 19 31.571 2.384 0.291 0.883 0.944 0.833 CB 1.851 19 residues pruned to eliminate duplicates Z: 31 28.917 2.181 0.266 0.691 0.900 0.667 CB 1.783 31 residues pruned to eliminate duplicates Z: 23 18.904 2.086 0.303 0.541 0.909 0.545 CB 1.567 23 residues pruned to eliminate duplicates Z: 12 16.522 2.229 0.297 0.735 0.909 0.818 CA 1.535 12 residues pruned to eliminate duplicates Z: 9 23.616 2.396 0.615 0.711 1.000 0.625 CA 1.782 9 residues pruned to eliminate duplicates Z: 28 27.198 2.211 0.307 0.663 0.889 0.630 CB 1.752 28 residues pruned to eliminate duplicates Z: 31 36.817 2.248 0.480 0.734 0.933 0.767 CB 1.754 31 residues pruned to eliminate duplicates Z: 30 28.461 2.254 0.422 0.647 0.828 0.690 CB 1.737 30 residues pruned to eliminate duplicates Z: 29 33.765 2.161 0.688 0.686 0.893 0.500 CB 1.651 29 residues pruned to eliminate duplicates Z: 32 32.635 2.165 0.577 0.629 0.935 0.548 CB 1.626 32 residues pruned to eliminate duplicates Z: 29 35.676 2.257 0.594 0.682 0.857 0.643 CB 1.850 29 residues pruned to eliminate duplicates Z: 22 28.409 2.185 0.622 0.724 0.905 0.429 CB 1.580 22 residues pruned to eliminate duplicates Z: 32 35.191 2.204 0.606 0.656 0.935 0.613 CB 1.652 32 residues pruned to eliminate duplicates Z: 20 38.461 2.306 0.710 0.878 0.895 0.684 CB 1.814 20 residues pruned to eliminate duplicates Z: 30 31.223 2.243 0.480 0.697 0.828 0.655 CB 1.763 30 residues pruned to eliminate duplicates Z: 32 29.573 2.193 0.624 0.647 0.903 0.645 CB 1.440 32 residues pruned to eliminate duplicates Z: 23 37.709 2.258 0.765 0.737 0.955 0.727 CB 1.709 40 residues pruned to eliminate duplicates Z: 22 33.801 2.216 0.645 0.824 0.952 0.667 CB 1.604 22 residues pruned to eliminate duplicates Z: 6 3.658 1.701 0.064 0.307 0.800 0.200 CB 1.401 Z: 7 3.425 1.655 0.242 0.361 0.833 0.500 CB 0.948 Z: 7 3.280 1.542 0.275 0.777 1.000 0.667 CB 0.533 7 residues pruned to eliminate duplicates Z: 6 7.706 1.844 0.557 0.615 0.800 0.200 CB 1.345 7 residues pruned to eliminate duplicates Z: 17 15.022 1.941 0.302 0.839 0.875 0.688 CB 1.268 17 residues pruned to eliminate duplicates Z: 9 12.176 1.900 0.512 0.826 0.875 0.500 N 1.291 9 residues pruned to eliminate duplicates Z: 13 10.777 1.764 0.332 0.615 0.917 0.500 CB 1.295 13 residues pruned to eliminate duplicates Z: 14 15.170 1.918 0.421 0.856 1.000 0.923 CB 1.138 14 residues pruned to eliminate duplicates Z: 17 15.280 1.834 0.668 0.808 0.875 0.625 CB 1.091 17 residues pruned to eliminate duplicates Z: 15 13.944 1.851 0.454 0.798 0.929 0.857 CB 1.149 15 residues pruned to eliminate duplicates Z: 14 11.180 1.938 0.536 0.720 0.846 0.692 CB 1.008 14 residues pruned to eliminate duplicates Z: 12 9.548 1.794 0.573 0.779 0.818 0.545 CB 0.975 12 residues pruned to eliminate duplicates Z: 13 11.946 1.952 0.453 0.765 0.917 0.667 CB 1.048 13 residues pruned to eliminate duplicates Z: 14 10.984 1.861 0.377 0.759 0.846 0.692 CB 1.116 14 residues pruned to eliminate duplicates Z: 11 9.464 1.920 0.041 0.881 1.000 0.700 CB 1.084 11 residues pruned to eliminate duplicates Z: 14 12.966 2.005 0.218 0.791 0.923 0.846 CB 1.235 14 residues pruned to eliminate duplicates Z: 11 11.272 1.970 0.311 0.867 0.900 0.700 CB 1.122 11 residues pruned to eliminate duplicates Z: 15 11.233 1.907 0.328 0.727 0.929 0.643 CB 1.040 15 residues pruned to eliminate duplicates Z: 9 10.430 1.932 0.378 0.506 0.875 0.750 CB 1.574 9 residues pruned to eliminate duplicates Z: 7 15.817 1.932 0.935 0.859 0.833 0.833 N 1.526 7 residues pruned to eliminate duplicates Z: 14 10.616 1.847 0.567 0.452 0.769 0.615 CB 1.389 20 residues pruned to eliminate duplicates Z: 7 16.602 1.989 0.848 0.867 1.000 0.667 CA 1.350 7 residues pruned to eliminate duplicates Z: 15 10.163 1.768 0.644 0.394 0.786 0.429 CB 1.330 15 residues pruned to eliminate duplicates Z: 15 11.951 1.759 0.496 0.486 0.929 0.643 CB 1.325 15 residues pruned to eliminate duplicates 6 1.716 1.495 0.662 0.140 0.600 0.400 CB 0.804 ? Z: 13 4.511 1.505 0.464 0.384 0.667 0.583 N 1.003 Z: 6 4.797 1.750 0.031 0.649 0.800 0.200 N 1.293 6 residues pruned to eliminate duplicates Z: 7 5.900 1.920 0.490 0.374 0.667 0.500 CB 1.444 8 residues pruned to eliminate duplicates Z: 7 4.618 1.584 0.418 0.489 0.833 0.167 CB 1.019 11 residues pruned to eliminate duplicates Z: 6 2.469 1.617 0.374 0.225 0.600 0.400 N 1.142 6 residues pruned to eliminate duplicates Z: 12 5.528 1.713 0.281 0.432 0.636 0.455 N 1.280 8 residues pruned to eliminate duplicates Z: 9 5.638 1.156 0.720 0.586 1.000 0.750 N 0.924 10 residues pruned to eliminate duplicates Z: 6 2.111 1.424 0.799 0.446 0.600 0.400 CB 0.649 Z: 13 12.766 1.798 0.389 0.812 1.000 0.667 CB 1.125 13 residues pruned to eliminate duplicates Z: 23 9.291 1.940 0.290 0.329 0.818 0.500 CB 1.167 29 residues pruned to eliminate duplicates Z: 8 3.277 1.580 0.061 0.387 0.857 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 14 10.682 1.823 0.970 0.538 0.769 0.462 CB 1.033 14 residues pruned to eliminate duplicates Z: 15 9.365 1.794 0.724 0.528 0.857 0.500 CB 0.918 15 residues pruned to eliminate duplicates Z: 23 14.022 1.983 0.655 0.516 0.818 0.591 CB 1.096 23 residues pruned to eliminate duplicates Z: 13 14.563 1.902 0.831 0.588 0.917 0.667 CB 1.210 13 residues pruned to eliminate duplicates Z: 19 6.197 1.864 0.382 0.263 0.667 0.389 CB 1.115 19 residues pruned to eliminate duplicates Z: 8 6.652 1.906 0.550 0.364 0.857 0.429 N 1.150 8 residues pruned to eliminate duplicates Z: 16 12.512 1.824 0.394 0.765 0.800 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 11 13.131 1.756 0.389 0.870 1.000 0.800 CB 1.243 11 residues pruned to eliminate duplicates Z: 13 14.557 1.771 0.436 0.814 1.000 0.583 CB 1.257 13 residues pruned to eliminate duplicates Z: 13 13.469 1.835 0.489 0.740 0.833 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 12 15.456 1.762 0.524 0.855 0.909 0.545 CB 1.409 12 residues pruned to eliminate duplicates Z: 15 12.157 1.885 0.325 0.729 0.857 0.500 CB 1.235 15 residues pruned to eliminate duplicates Z: 15 12.685 1.752 0.532 0.809 0.786 0.571 N 1.227 15 residues pruned to eliminate duplicates Z: 10 7.939 1.556 0.407 0.706 1.000 0.667 N 1.003 10 residues pruned to eliminate duplicates Z: 10 13.508 1.929 0.819 0.777 0.889 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 12.596 1.875 0.585 0.803 1.000 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 14 14.831 1.789 0.661 0.606 0.923 0.538 N 1.355 9 residues pruned to eliminate duplicates Z: 10 13.551 1.916 0.539 0.789 0.889 0.444 CB 1.337 10 residues pruned to eliminate duplicates Z: 10 8.967 1.856 0.553 0.620 0.778 0.444 CB 1.190 10 residues pruned to eliminate duplicates Z: 11 10.138 1.852 0.717 0.608 0.800 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 11 11.032 1.873 0.654 0.631 0.800 0.400 N 1.245 11 residues pruned to eliminate duplicates Z: 13 12.392 1.821 0.700 0.592 0.833 0.417 N 1.271 21 residues pruned to eliminate duplicates Z: 12 8.318 1.765 0.406 0.713 0.818 0.636 CB 1.019 12 residues pruned to eliminate duplicates Z: 8 5.803 1.622 0.536 0.309 0.857 0.286 C 1.269 8 residues pruned to eliminate duplicates 374 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 6 E: 10 F: 8 G: 6 H: 6 I: 17 J: 8 K: 7 L: 8 M: 6 N: 32 O: 17 P: 8 Q: 8 R: 10 S: 14 T: 8 U: 14 V: 13 W: 54 X: 18 Y: 7 Z: 12 Z: 41 Z: 14 CC for partial structure against native data = 21.14 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.532, Connect. = 0.645 for dens.mod. cycle 1 = 0.300, Contrast = 0.619, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.681, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3422 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 689 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.602 1.833 0.395 0.760 1.000 0.875 N 1.164 B: 11 9.634 1.881 0.558 0.424 0.900 0.600 CB 1.250 C: 11 7.154 1.824 0.611 0.339 0.700 0.400 O 1.311 D: 11 13.546 1.818 0.363 0.856 1.000 0.800 CB 1.275 E: 9 16.637 2.132 0.278 0.864 1.000 0.750 CB 1.582 10 residues pruned to eliminate duplicates F: 17 41.211 2.311 0.661 0.899 1.000 0.812 CB 1.918 G: 8 14.441 2.219 0.084 0.855 1.000 0.857 CB 1.675 8 residues pruned to eliminate duplicates H: 11 16.452 2.009 0.282 0.818 1.000 0.800 CB 1.532 I: 20 28.171 2.188 0.365 0.860 1.000 0.579 CB 1.591 20 residues pruned to eliminate duplicates J: 20 10.388 1.773 0.436 0.441 0.842 0.474 CB 1.181 K: 21 44.270 2.204 0.785 0.910 1.000 0.850 CB 1.784 17 residues pruned to eliminate duplicates L: 14 22.530 2.042 0.443 0.813 0.923 0.769 CB 1.750 14 residues pruned to eliminate duplicates M: 20 39.767 2.222 0.515 0.905 1.000 0.842 CB 1.929 20 residues pruned to eliminate duplicates N: 18 34.256 2.226 0.571 0.832 0.941 0.765 CB 1.894 18 residues pruned to eliminate duplicates O: 19 8.256 1.892 0.167 0.460 0.944 0.611 CB 0.973 P: 9 6.932 1.834 0.282 0.491 0.875 0.625 N 1.203 Q: 17 14.914 1.917 0.811 0.387 0.875 0.500 CB 1.383 11 residues pruned to eliminate duplicates R: 6 8.813 2.017 0.222 0.638 1.000 0.600 CB 1.405 S: 11 8.597 1.668 0.899 0.507 0.700 0.400 CB 1.217 T: 8 5.988 1.992 0.207 0.431 0.857 0.714 CB 1.180 8 residues pruned to eliminate duplicates U: 8 16.101 1.993 0.399 0.774 1.000 0.571 O 1.713 8 residues pruned to eliminate duplicates V: 6 12.058 1.774 0.947 0.722 1.000 0.800 N 1.277 W: 6 5.502 1.709 0.073 0.525 1.000 0.800 N 1.310 X: 21 30.744 2.129 0.419 0.866 0.900 0.800 O 1.850 21 residues pruned to eliminate duplicates Y: 8 8.750 1.857 0.180 0.523 0.857 0.714 CB 1.721 Z: 21 21.410 2.017 0.701 0.915 0.950 0.900 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 10.943 1.836 0.439 0.761 1.000 0.714 CB 1.242 8 residues pruned to eliminate duplicates Z: 7 7.795 1.973 0.234 0.382 0.833 0.500 O 1.780 7 residues pruned to eliminate duplicates 6 1.261 1.524 0.306 0.298 0.400 0.400 CB 0.887 ? Z: 18 32.291 2.298 0.389 0.922 1.000 0.882 CB 1.726 18 residues pruned to eliminate duplicates Z: 14 8.039 1.683 0.434 0.525 0.846 0.692 CB 1.065 Z: 16 8.887 1.909 0.326 0.324 0.733 0.333 CB 1.499 27 residues pruned to eliminate duplicates Z: 7 8.895 1.933 0.650 0.836 0.833 0.500 CB 1.023 Z: 8 10.589 1.875 0.338 0.820 1.000 0.714 N 1.209 8 residues pruned to eliminate duplicates Z: 21 27.305 2.090 0.704 0.871 1.000 0.850 CB 1.250 22 residues pruned to eliminate duplicates Z: 18 36.832 2.264 0.572 0.874 0.941 0.882 CB 1.941 18 residues pruned to eliminate duplicates Z: 11 12.073 2.011 0.372 0.433 0.900 0.500 CB 1.648 Z: 16 22.715 2.177 0.131 0.894 0.933 0.800 O 1.832 16 residues pruned to eliminate duplicates Z: 10 11.696 1.639 0.559 0.742 1.000 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 8 4.309 1.965 0.197 0.338 0.714 0.571 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 8.518 1.966 0.046 0.763 0.833 0.833 CB 1.607 9 residues pruned to eliminate duplicates Z: 8 15.572 2.071 0.432 0.862 1.000 0.714 CB 1.457 Z: 13 11.172 2.084 0.243 0.347 0.833 0.500 CB 1.764 23 residues pruned to eliminate duplicates Z: 20 23.880 2.000 0.833 0.906 0.789 0.421 CB 1.346 20 residues pruned to eliminate duplicates Z: 8 14.022 2.183 0.190 0.841 1.000 1.000 CB 1.522 8 residues pruned to eliminate duplicates Z: 21 24.003 2.086 0.584 0.905 0.950 0.850 CB 1.217 22 residues pruned to eliminate duplicates Z: 11 10.837 1.844 0.246 0.573 1.000 0.800 CB 1.390 Z: 9 17.687 2.021 0.556 0.815 1.000 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 19 39.430 2.217 0.665 0.858 1.000 0.833 CB 1.855 19 residues pruned to eliminate duplicates Z: 9 11.314 2.274 0.195 0.819 1.000 0.875 CB 1.116 9 residues pruned to eliminate duplicates Z: 12 14.568 2.026 0.741 0.811 0.636 0.545 CB 1.493 12 residues pruned to eliminate duplicates Z: 6 15.294 2.107 0.527 0.864 1.000 1.000 CB 1.559 6 residues pruned to eliminate duplicates Z: 6 3.149 1.737 0.152 0.534 0.600 0.600 N 1.135 Z: 9 13.340 1.977 0.430 0.815 1.000 0.875 CB 1.269 9 residues pruned to eliminate duplicates Z: 6 4.221 1.589 0.592 0.348 0.800 0.600 N 1.099 Z: 10 4.312 1.600 0.485 0.425 0.667 0.444 CB 0.981 Z: 7 7.723 1.884 0.307 0.481 1.000 0.667 CB 1.305 5 residues pruned to eliminate duplicates Z: 10 13.736 2.163 0.327 0.766 1.000 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 10 2.054 1.726 0.052 0.301 0.556 0.333 CB 0.848 Z: 21 12.480 1.885 0.268 0.440 1.000 0.600 CB 1.242 Z: 6 3.165 1.493 0.425 0.396 0.800 0.400 N 0.928 Z: 35 17.296 1.870 0.646 0.361 0.824 0.588 CB 1.359 16 residues pruned to eliminate duplicates Z: 9 17.032 1.944 0.539 0.879 1.000 0.750 CB 1.459 10 residues pruned to eliminate duplicates Z: 14 19.795 1.999 0.766 0.799 1.000 0.846 CB 1.197 Z: 15 14.445 1.711 0.552 0.844 0.929 0.714 CB 1.165 Z: 16 20.345 1.990 0.674 0.648 0.867 0.533 N 1.585 16 residues pruned to eliminate duplicates Z: 6 10.823 1.814 0.713 0.695 1.000 0.800 N 1.303 6 residues pruned to eliminate duplicates Z: 23 6.777 1.691 0.224 0.258 0.955 0.318 CB 0.964 17 residues pruned to eliminate duplicates Z: 11 17.125 1.877 1.045 0.761 0.900 0.600 CB 1.243 8 residues pruned to eliminate duplicates Z: 21 26.670 2.066 0.945 0.784 0.850 0.550 CB 1.360 21 residues pruned to eliminate duplicates Z: 12 24.386 2.124 1.104 0.887 1.000 0.818 CB 1.186 21 residues pruned to eliminate duplicates Z: 9 3.738 1.673 0.718 0.339 0.625 0.250 CB 0.877 Z: 10 5.420 1.833 0.323 0.849 0.889 0.667 CB 0.622 Z: 6 8.206 1.955 0.134 0.827 1.000 1.000 CB 1.247 6 residues pruned to eliminate duplicates Z: 7 8.447 1.760 0.325 0.701 1.000 0.833 CB 1.232 Z: 19 8.456 1.769 0.306 0.458 0.889 0.389 CB 1.013 19 residues pruned to eliminate duplicates Z: 8 9.770 1.847 0.609 0.864 0.857 0.857 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 11.951 1.876 0.454 0.878 0.833 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 10 6.530 1.702 0.234 0.805 1.000 0.556 CB 0.794 Z: 8 11.832 1.938 0.343 0.838 1.000 0.571 N 1.285 7 residues pruned to eliminate duplicates Z: 11 11.563 1.914 0.473 0.663 0.900 0.800 CB 1.240 11 residues pruned to eliminate duplicates Z: 10 5.663 1.698 0.213 0.758 0.889 0.778 CB 0.820 Z: 11 5.641 1.823 0.582 0.810 1.000 0.900 CB 0.472 8 residues pruned to eliminate duplicates Z: 6 13.548 1.953 0.932 0.863 1.000 0.800 N 1.178 6 residues pruned to eliminate duplicates Z: 20 11.601 1.907 0.256 0.427 0.947 0.526 CB 1.264 20 residues pruned to eliminate duplicates Z: 11 22.196 1.932 1.006 0.854 1.000 0.800 CB 1.338 10 residues pruned to eliminate duplicates Z: 6 6.186 1.490 0.444 0.829 1.000 0.800 O 0.968 Z: 9 12.611 1.986 0.401 0.771 0.875 0.625 CB 1.441 9 residues pruned to eliminate duplicates Z: 6 4.554 1.846 -0.025 0.559 0.800 0.800 N 1.335 Z: 10 6.539 1.841 0.397 0.887 1.000 1.000 CB 0.611 Z: 9 8.434 1.816 0.291 0.537 1.000 0.500 CB 1.227 Z: 7 6.852 1.639 0.364 0.614 1.000 0.500 CB 1.123 6 residues pruned to eliminate duplicates Z: 6 4.692 1.486 0.168 0.626 1.000 0.600 N 1.074 Z: 12 14.128 2.030 0.384 0.878 1.000 0.909 CB 1.100 9 residues pruned to eliminate duplicates Z: 16 16.687 2.001 0.364 0.869 0.933 0.800 CB 1.235 15 residues pruned to eliminate duplicates Z: 11 9.167 1.808 0.213 0.462 1.000 0.700 CB 1.374 8 residues pruned to eliminate duplicates Z: 10 13.732 1.877 0.694 0.883 1.000 0.667 CB 1.041 8 residues pruned to eliminate duplicates Z: 8 6.196 1.825 0.948 0.759 0.714 0.429 CB 0.732 8 residues pruned to eliminate duplicates Z: 16 10.912 1.800 0.453 0.429 0.867 0.400 CB 1.338 16 residues pruned to eliminate duplicates Z: 26 15.880 2.118 0.404 0.478 0.840 0.520 CB 1.300 31 residues pruned to eliminate duplicates Z: 8 10.732 2.129 0.548 0.558 0.857 0.571 O 1.357 8 residues pruned to eliminate duplicates Z: 11 15.580 1.884 0.723 0.806 0.900 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 6 3.791 1.908 -0.047 0.719 0.800 0.800 CB 0.956 Z: 9 4.353 1.591 0.356 0.496 1.000 0.625 CB 0.717 9 residues pruned to eliminate duplicates Z: 14 23.528 2.075 0.783 0.720 0.923 0.692 CB 1.566 14 residues pruned to eliminate duplicates Z: 8 7.032 1.735 0.310 0.573 0.714 0.571 N 1.526 7 1.588 1.737 -0.109 0.249 0.667 0.333 CB 0.838 ? Z: 16 6.123 1.727 0.211 0.342 0.800 0.533 CB 1.122 16 residues pruned to eliminate duplicates Z: 7 3.762 1.530 0.331 0.465 0.667 0.333 N 1.172 7 residues pruned to eliminate duplicates Z: 7 5.226 1.673 0.373 0.588 0.833 0.833 CB 1.024 7 residues pruned to eliminate duplicates Z: 7 11.910 1.851 0.549 0.758 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 9 9.449 1.751 0.239 0.878 1.000 1.000 CB 1.117 9 residues pruned to eliminate duplicates Z: 12 9.079 1.822 0.336 0.449 0.818 0.727 CB 1.448 12 residues pruned to eliminate duplicates 7 1.576 1.968 0.414 0.862 0.833 0.833 CB 0.204 ? Z: 6 2.458 1.682 0.015 0.100 0.800 0.200 CB 1.341 Z: 6 3.021 1.889 0.520 0.284 0.600 0.400 CB 1.001 Z: 7 8.555 1.951 0.140 0.820 1.000 0.833 CB 1.190 Z: 6 5.759 1.675 0.616 0.562 1.000 0.400 CB 0.895 6 residues pruned to eliminate duplicates Z: 18 19.340 1.820 0.614 0.843 1.000 0.824 CB 1.189 18 residues pruned to eliminate duplicates 6 1.972 1.620 -0.251 0.480 1.000 0.800 N 0.741 ? Z: 7 6.731 2.126 0.585 0.386 0.833 0.500 CB 1.104 Z: 10 8.912 1.932 0.362 0.879 0.889 0.778 CB 0.922 10 residues pruned to eliminate duplicates Z: 13 4.933 1.674 0.272 0.276 0.833 0.417 N 1.034 8 residues pruned to eliminate duplicates Z: 8 2.729 1.915 0.658 0.198 0.429 0.286 CB 1.086 Z: 13 18.389 1.824 0.443 0.777 1.000 0.917 CB 1.579 13 residues pruned to eliminate duplicates Z: 8 3.765 1.575 0.429 0.352 0.714 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 17 18.309 1.929 1.055 0.784 0.812 0.500 CB 1.107 17 residues pruned to eliminate duplicates Z: 6 3.137 1.224 0.569 0.772 0.800 0.400 CB 0.718 Z: 11 11.224 1.865 0.553 0.833 0.900 0.800 CB 1.021 11 residues pruned to eliminate duplicates Z: 19 27.438 2.157 0.666 0.807 0.944 0.722 CB 1.459 19 residues pruned to eliminate duplicates Z: 28 27.271 2.191 0.441 0.688 0.889 0.630 CB 1.575 28 residues pruned to eliminate duplicates Z: 7 8.970 1.627 0.469 0.709 1.000 0.667 CB 1.267 7 residues pruned to eliminate duplicates Z: 9 11.793 1.742 0.486 0.829 1.000 0.750 N 1.212 9 residues pruned to eliminate duplicates Z: 9 12.885 1.884 0.655 0.780 0.875 0.625 N 1.304 9 residues pruned to eliminate duplicates Z: 9 7.553 1.489 0.715 0.644 0.875 0.750 CA 1.045 Z: 8 2.814 1.507 0.267 0.367 0.714 0.429 O 0.899 Z: 10 13.703 1.992 0.517 0.870 0.889 0.778 CB 1.241 10 residues pruned to eliminate duplicates Z: 9 3.401 1.613 0.605 0.335 0.750 0.375 CB 0.742 Z: 8 5.476 1.565 0.916 0.336 0.714 0.429 CA 1.156 6 -0.071 1.665 0.730 0.721 0.800 0.800 CB-0.011 ? Z: 8 6.904 1.644 0.260 0.532 1.000 0.714 N 1.222 8 residues pruned to eliminate duplicates Z: 8 9.314 1.846 0.574 0.735 0.857 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 12 5.539 1.439 0.520 0.470 0.818 0.455 CB 0.962 12 residues pruned to eliminate duplicates Z: 14 7.539 1.823 0.125 0.465 0.923 0.385 N 1.145 14 residues pruned to eliminate duplicates Z: 12 7.066 1.655 0.375 0.392 0.909 0.364 CB 1.155 6 1.797 1.370 0.471 0.393 0.600 0.600 CB 0.744 ? Z: 30 10.130 1.868 0.273 0.433 0.759 0.552 CB 1.118 26 residues pruned to eliminate duplicates Z: 7 8.201 1.657 0.314 0.897 1.000 1.000 CB 1.101 7 residues pruned to eliminate duplicates Z: 14 7.507 1.769 0.770 0.473 0.692 0.538 CB 0.987 14 residues pruned to eliminate duplicates Z: 14 5.012 1.819 0.013 0.326 0.769 0.462 CB 1.189 14 residues pruned to eliminate duplicates Z: 7 3.912 1.950 0.583 0.349 0.667 0.500 CB 0.914 7 residues pruned to eliminate duplicates Z: 11 6.072 1.598 0.686 0.269 0.700 0.400 CB 1.324 Z: 13 8.781 1.830 0.727 0.465 0.667 0.583 N 1.246 13 residues pruned to eliminate duplicates Z: 6 17.437 2.034 0.936 0.801 1.000 1.000 CB 1.523 6 residues pruned to eliminate duplicates Z: 10 6.754 1.710 0.089 0.573 0.889 0.778 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 5.801 1.941 0.379 0.688 0.778 0.556 CB 0.782 Z: 10 16.482 2.038 0.434 0.829 1.000 0.889 CB 1.414 10 residues pruned to eliminate duplicates Z: 6 3.012 1.502 0.345 0.288 0.800 0.600 CB 1.058 Z: 6 6.652 1.628 0.163 0.759 1.000 0.800 CB 1.248 Z: 7 8.147 1.810 0.283 0.717 0.833 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 15 8.055 1.641 0.634 0.340 0.786 0.429 CB 1.216 23 residues pruned to eliminate duplicates Z: 6 4.960 1.506 0.180 0.539 1.000 0.600 O 1.201 6 residues pruned to eliminate duplicates Z: 9 2.908 1.382 0.136 0.284 0.750 0.250 N 1.114 Z: 7 5.146 1.659 0.374 0.491 0.833 0.667 O 1.116 Z: 9 13.516 1.908 0.583 0.814 1.000 0.750 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 2.220 1.946 0.229 0.100 0.600 0.400 CB 1.153 Z: 10 12.745 1.814 0.573 0.839 1.000 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 13 5.073 1.486 0.673 0.655 0.833 0.333 CB 0.612 5 residues pruned to eliminate duplicates Z: 11 11.046 1.745 0.203 0.892 1.000 0.900 O 1.195 11 residues pruned to eliminate duplicates Z: 11 17.331 1.989 0.860 0.633 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 6 2.202 1.183 0.403 0.653 1.000 0.800 CA 0.514 Z: 6 2.358 1.358 0.829 0.653 0.600 0.400 CB 0.614 Z: 10 2.941 1.684 0.521 0.256 0.667 0.222 CB 0.759 9 residues pruned to eliminate duplicates Z: 17 9.994 1.865 0.427 0.523 0.875 0.625 CB 1.049 17 residues pruned to eliminate duplicates 6 1.880 1.253 0.001 0.478 0.800 0.400 CB 0.858 ? Z: 11 18.024 1.881 0.854 0.855 1.000 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 3.040 1.766 -0.112 0.219 1.000 0.600 N 1.205 Z: 8 9.460 1.641 0.477 0.770 1.000 0.714 N 1.161 Z: 15 13.804 1.705 0.449 0.905 0.929 0.857 N 1.144 15 residues pruned to eliminate duplicates Z: 6 3.690 1.423 0.215 0.691 0.800 0.800 N 1.002 Z: 9 8.077 1.817 0.918 0.838 1.000 0.750 CB 0.612 10 residues pruned to eliminate duplicates Z: 6 3.257 1.878 0.166 0.627 0.600 0.400 N 0.984 Z: 6 4.344 1.793 0.342 0.413 1.000 0.600 CB 0.885 7 1.756 1.541 0.384 0.249 0.667 0.333 CB 0.673 ? Z: 6 6.882 1.698 0.722 0.516 0.800 0.400 N 1.295 Z: 6 5.679 1.653 0.376 0.656 0.800 0.600 CB 1.207 Z: 9 6.787 1.649 0.525 0.445 0.875 0.500 CB 1.154 Z: 18 11.984 1.953 0.421 0.447 0.824 0.471 CB 1.343 18 residues pruned to eliminate duplicates Z: 7 3.020 1.721 -0.212 0.486 1.000 0.500 CB 0.923 5 residues pruned to eliminate duplicates 6 1.744 1.819 -0.106 0.267 0.600 0.400 CB 1.041 ? Z: 9 7.568 1.790 0.448 0.451 0.875 0.375 CA 1.240 9 residues pruned to eliminate duplicates Z: 8 3.271 1.604 -0.004 0.442 0.857 0.429 CB 0.959 Z: 6 6.434 1.794 0.585 0.838 1.000 1.000 CB 0.756 6 residues pruned to eliminate duplicates Z: 11 10.062 1.976 0.392 0.644 0.900 0.700 CB 1.123 6 1.538 1.225 0.217 0.332 0.600 0.400 O 0.924 ? Z: 15 12.406 2.004 0.227 0.574 0.929 0.500 CB 1.352 10 residues pruned to eliminate duplicates Z: 6 5.287 1.165 1.178 0.763 1.000 0.600 O 0.738 7 1.309 1.211 0.340 0.306 0.500 0.500 O 0.818 ? Z: 8 8.755 1.716 0.374 0.700 1.000 0.857 N 1.169 8 residues pruned to eliminate duplicates Z: 13 6.474 1.694 0.829 0.394 0.667 0.417 CB 1.012 13 residues pruned to eliminate duplicates Z: 17 12.895 1.947 0.316 0.424 0.938 0.625 CB 1.452 13 residues pruned to eliminate duplicates Z: 22 12.052 1.942 0.445 0.315 0.762 0.429 N 1.509 25 residues pruned to eliminate duplicates Z: 13 14.719 1.762 0.598 0.843 1.000 0.833 CB 1.124 13 residues pruned to eliminate duplicates Z: 8 4.753 1.826 0.257 0.242 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 12 12.304 1.839 0.398 0.604 1.000 0.727 CB 1.306 11 residues pruned to eliminate duplicates Z: 14 6.221 1.470 0.507 0.278 0.846 0.615 CB 1.184 Z: 7 5.714 1.695 0.526 0.511 0.833 0.500 CB 1.071 Z: 6 3.298 1.580 0.018 0.402 0.800 0.800 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 2.083 1.622 0.404 0.152 0.667 0.333 CB 0.859 Z: 6 5.431 1.817 0.122 0.674 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 2.876 1.492 0.456 0.216 0.800 0.400 CB 1.033 Using tripeptides from previous cycle as seeds Z: 12 5.343 1.672 0.205 0.275 0.818 0.455 CB 1.260 Z: 7 2.657 1.258 0.175 0.547 1.000 0.167 N 0.701 5 residues pruned to eliminate duplicates Z: 7 5.641 1.428 0.390 0.453 1.000 0.833 CB 1.217 5 residues pruned to eliminate duplicates Z: 6 2.204 1.381 0.513 0.303 0.800 0.000 N 0.735 Z: 7 6.633 1.717 0.315 0.413 1.000 0.500 CA 1.314 7 residues pruned to eliminate duplicates Z: 6 9.004 1.722 0.500 0.581 1.000 0.400 O 1.442 Z: 6 6.535 1.679 0.242 0.521 1.000 0.400 O 1.373 6 residues pruned to eliminate duplicates Z: 6 8.368 1.682 0.466 0.735 1.000 0.800 CB 1.228 12 residues pruned to eliminate duplicates Z: 7 4.963 1.537 0.511 0.216 1.000 0.833 N 1.218 Z: 6 8.045 1.775 0.659 0.382 1.000 0.600 CA 1.385 19 residues pruned to eliminate duplicates Z: 6 6.242 1.639 0.557 0.386 1.000 0.400 O 1.235 Z: 6 3.799 1.523 0.372 0.586 1.000 0.800 N 0.749 5 residues pruned to eliminate duplicates Z: 7 4.039 1.550 0.318 0.395 0.833 0.167 N 1.082 7 residues pruned to eliminate duplicates Z: 15 13.972 2.083 0.699 0.358 0.714 0.286 CB 1.723 15 residues pruned to eliminate duplicates Z: 18 15.251 2.022 0.665 0.375 0.765 0.294 N 1.642 21 residues pruned to eliminate duplicates Z: 6 6.406 1.624 1.123 0.484 0.800 0.600 N 1.055 6 residues pruned to eliminate duplicates Z: 14 13.670 2.079 0.669 0.382 0.769 0.538 N 1.611 14 residues pruned to eliminate duplicates Z: 16 14.838 2.075 0.564 0.310 0.867 0.400 CB 1.682 16 residues pruned to eliminate duplicates Z: 15 12.804 2.089 0.569 0.342 0.714 0.429 N 1.736 15 residues pruned to eliminate duplicates Z: 16 12.939 2.053 0.597 0.299 0.800 0.333 N 1.594 16 residues pruned to eliminate duplicates Z: 18 6.741 1.866 0.261 0.205 0.824 0.412 CB 1.196 18 residues pruned to eliminate duplicates Z: 9 6.736 1.655 0.200 0.497 0.875 0.625 O 1.374 7 residues pruned to eliminate duplicates Z: 8 6.816 1.637 0.374 0.618 0.714 0.571 N 1.434 8 residues pruned to eliminate duplicates Z: 9 9.191 1.623 0.457 0.608 1.000 0.500 N 1.240 9 residues pruned to eliminate duplicates Z: 9 8.979 1.604 0.444 0.698 1.000 0.375 N 1.145 9 residues pruned to eliminate duplicates Z: 7 3.718 1.624 0.023 0.470 0.833 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 10 4.033 1.528 0.532 0.268 0.667 0.333 N 1.122 Z: 6 2.784 1.661 0.570 0.199 0.600 0.200 CB 1.138 Z: 6 4.371 1.313 0.743 0.575 1.000 1.000 N 0.795 6 residues pruned to eliminate duplicates Z: 9 7.841 1.694 0.563 0.438 0.875 0.500 N 1.275 7 residues pruned to eliminate duplicates Z: 6 3.295 1.407 0.377 0.301 0.800 0.600 O 1.187 6 residues pruned to eliminate duplicates 8 1.699 1.279 0.386 0.182 0.714 0.286 CB 0.743 ? Z: 6 10.232 1.850 0.454 0.611 1.000 0.800 N 1.532 6 residues pruned to eliminate duplicates Z: 7 4.179 1.940 0.033 0.450 0.833 0.667 CB 1.076 7 residues pruned to eliminate duplicates Z: 8 2.441 1.772 0.442 0.133 0.571 0.429 N 0.998 8 residues pruned to eliminate duplicates Z: 13 10.813 1.886 0.620 0.470 0.750 0.500 CB 1.405 13 residues pruned to eliminate duplicates Z: 19 12.822 1.955 0.451 0.483 0.833 0.500 CB 1.301 19 residues pruned to eliminate duplicates Z: 8 17.418 1.942 0.924 0.755 1.000 0.857 CA 1.404 8 residues pruned to eliminate duplicates Z: 10 11.610 1.918 0.789 0.521 0.778 0.556 CB 1.420 10 residues pruned to eliminate duplicates Z: 17 16.827 2.099 0.646 0.527 0.875 0.625 CB 1.355 17 residues pruned to eliminate duplicates Z: 18 13.627 2.020 0.345 0.484 0.882 0.529 CB 1.401 18 residues pruned to eliminate duplicates Z: 25 14.832 1.964 0.457 0.401 0.875 0.500 CB 1.342 25 residues pruned to eliminate duplicates Z: 16 12.776 1.972 0.372 0.505 0.800 0.467 CB 1.517 16 residues pruned to eliminate duplicates Z: 21 11.705 1.939 0.478 0.311 0.950 0.400 CB 1.185 21 residues pruned to eliminate duplicates Z: 17 12.960 2.096 0.518 0.431 0.812 0.500 CB 1.347 17 residues pruned to eliminate duplicates Z: 17 13.865 1.999 0.414 0.528 0.812 0.688 CB 1.468 17 residues pruned to eliminate duplicates Z: 20 14.147 2.042 0.462 0.377 0.895 0.421 CB 1.385 20 residues pruned to eliminate duplicates Z: 19 16.361 2.093 0.449 0.468 1.000 0.500 CB 1.314 19 residues pruned to eliminate duplicates Z: 22 23.665 2.093 0.710 0.640 0.857 0.429 CB 1.477 22 residues pruned to eliminate duplicates Z: 21 22.799 2.046 0.855 0.660 0.850 0.600 CB 1.362 21 residues pruned to eliminate duplicates Z: 18 12.569 1.905 1.005 0.532 0.647 0.353 CB 1.196 18 residues pruned to eliminate duplicates Z: 32 33.437 2.094 0.677 0.624 0.968 0.581 CB 1.572 33 residues pruned to eliminate duplicates Z: 16 21.929 2.010 0.679 0.779 0.867 0.800 CB 1.513 16 residues pruned to eliminate duplicates Z: 16 16.571 1.932 0.573 0.715 0.800 0.600 CB 1.448 16 residues pruned to eliminate duplicates Z: 33 27.871 2.045 0.756 0.577 0.938 0.406 CB 1.358 33 residues pruned to eliminate duplicates Z: 12 17.435 2.011 0.890 0.669 0.818 0.273 N 1.446 11 residues pruned to eliminate duplicates Z: 11 14.074 1.872 0.661 0.770 0.800 0.700 CA 1.408 11 residues pruned to eliminate duplicates Z: 13 15.079 2.022 0.793 0.632 0.750 0.333 N 1.414 13 residues pruned to eliminate duplicates Z: 27 21.487 1.981 0.791 0.500 0.808 0.423 CB 1.469 27 residues pruned to eliminate duplicates Z: 13 13.193 2.157 0.770 0.652 0.667 0.250 N 1.299 13 residues pruned to eliminate duplicates Z: 16 14.259 1.970 0.820 0.747 0.667 0.467 CB 1.235 16 residues pruned to eliminate duplicates Z: 15 24.868 2.018 0.950 0.737 0.929 0.643 CB 1.471 15 residues pruned to eliminate duplicates Z: 17 21.991 1.960 0.847 0.732 0.812 0.625 CB 1.517 17 residues pruned to eliminate duplicates Z: 14 19.921 2.051 1.013 0.701 0.846 0.769 CB 1.317 14 residues pruned to eliminate duplicates Z: 12 6.802 1.820 0.037 0.330 0.909 0.455 CB 1.439 12 residues pruned to eliminate duplicates Z: 7 2.674 1.653 0.342 0.357 0.667 0.333 N 0.861 7 residues pruned to eliminate duplicates Z: 17 9.499 1.743 0.359 0.382 0.875 0.375 N 1.299 23 residues pruned to eliminate duplicates Z: 6 4.375 1.807 -0.057 0.375 1.000 0.400 CB 1.311 6 residues pruned to eliminate duplicates Z: 10 7.424 1.696 0.511 0.369 0.889 0.222 N 1.251 11 residues pruned to eliminate duplicates Z: 7 6.983 1.735 0.369 0.506 1.000 0.167 CB 1.194 6 residues pruned to eliminate duplicates Z: 7 12.112 2.024 0.313 0.844 1.000 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 8 8.435 1.891 0.245 0.700 0.857 0.286 CB 1.317 8 residues pruned to eliminate duplicates Z: 7 13.030 1.848 0.751 0.754 1.000 0.500 CB 1.312 6 residues pruned to eliminate duplicates Z: 7 9.794 1.868 0.530 0.750 0.833 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 8 7.912 1.778 0.577 0.564 0.857 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 6 11.196 1.828 1.084 0.709 0.800 0.400 N 1.359 Z: 10 16.751 1.983 0.461 0.854 1.000 0.556 CB 1.423 10 residues pruned to eliminate duplicates Z: 7 20.191 2.284 0.662 0.842 1.000 0.333 CB 1.618 7 residues pruned to eliminate duplicates Z: 11 12.987 1.978 0.523 0.646 0.900 0.600 CB 1.322 9 residues pruned to eliminate duplicates Z: 11 16.137 1.879 0.532 0.884 1.000 0.900 CB 1.282 12 residues pruned to eliminate duplicates Z: 11 15.685 1.992 0.380 0.820 1.000 0.700 CB 1.366 12 residues pruned to eliminate duplicates Z: 10 19.281 2.076 0.421 0.858 1.000 1.000 CB 1.604 10 residues pruned to eliminate duplicates Z: 10 16.582 2.065 0.545 0.818 1.000 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 10 17.245 2.088 0.660 0.802 0.889 0.667 CB 1.432 10 residues pruned to eliminate duplicates Z: 8 8.770 1.900 0.673 0.869 1.000 0.857 CB 0.762 8 residues pruned to eliminate duplicates Z: 11 12.520 1.935 0.335 0.696 1.000 0.300 CB 1.281 11 residues pruned to eliminate duplicates Z: 10 13.974 2.012 0.356 0.728 1.000 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 22 16.444 1.897 0.699 0.505 0.810 0.571 N 1.369 21 residues pruned to eliminate duplicates Z: 8 14.319 1.854 0.808 0.745 1.000 0.429 N 1.298 8 residues pruned to eliminate duplicates Z: 14 9.476 1.713 0.293 0.556 0.923 0.462 CB 1.218 14 residues pruned to eliminate duplicates Z: 11 9.353 1.866 0.528 0.676 0.800 0.400 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 11.366 1.848 0.301 0.619 1.000 0.364 CB 1.274 12 residues pruned to eliminate duplicates Z: 12 12.632 1.872 0.426 0.641 1.000 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 12 10.576 1.892 0.278 0.653 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 13 12.930 1.846 0.384 0.605 0.917 0.583 CB 1.442 13 residues pruned to eliminate duplicates Z: 27 25.352 2.134 0.424 0.568 0.885 0.654 N 1.731 27 residues pruned to eliminate duplicates Z: 7 2.143 1.633 0.105 0.083 0.667 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 6 3.256 1.739 0.333 0.255 0.800 0.800 N 1.040 7 residues pruned to eliminate duplicates Z: 8 6.113 1.610 0.464 0.569 0.714 0.286 N 1.284 4 residues pruned to eliminate duplicates Z: 6 4.093 1.769 0.010 0.506 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 8.095 1.843 0.269 0.346 1.000 0.571 O 1.547 8 residues pruned to eliminate duplicates Z: 14 12.808 2.014 0.407 0.422 0.923 0.615 CB 1.473 12 residues pruned to eliminate duplicates Z: 7 4.933 1.367 0.716 0.366 1.000 0.667 CA 0.992 7 residues pruned to eliminate duplicates Z: 12 11.186 1.858 0.330 0.477 1.000 0.727 CB 1.396 12 residues pruned to eliminate duplicates Z: 14 12.366 2.049 0.397 0.439 0.846 0.615 CB 1.508 14 residues pruned to eliminate duplicates Z: 6 5.031 1.306 0.539 0.799 1.000 0.200 CB 0.862 Z: 7 4.891 1.459 0.592 0.687 0.833 0.500 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 7.026 1.941 0.174 0.525 0.833 0.667 CB 1.473 11 residues pruned to eliminate duplicates Z: 6 5.993 1.545 0.516 0.481 1.000 0.600 CA 1.167 6 residues pruned to eliminate duplicates Z: 11 8.936 1.916 0.427 0.419 0.900 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 6.938 1.872 0.459 0.342 0.889 0.444 CB 1.132 10 residues pruned to eliminate duplicates Z: 11 8.708 1.956 0.492 0.506 0.900 0.500 CB 1.042 11 residues pruned to eliminate duplicates Z: 6 2.774 1.414 0.249 0.303 0.800 0.200 N 1.094 4 residues pruned to eliminate duplicates Z: 7 5.666 1.570 0.798 0.500 0.833 0.667 CA 0.983 7 residues pruned to eliminate duplicates Z: 17 9.323 1.839 0.324 0.461 0.938 0.625 CB 1.062 17 residues pruned to eliminate duplicates Z: 27 9.278 1.868 0.227 0.394 0.808 0.462 CB 1.099 28 residues pruned to eliminate duplicates Z: 7 5.847 1.601 0.916 0.315 0.833 0.500 O 1.146 18 residues pruned to eliminate duplicates Z: 6 6.295 1.624 0.857 0.491 1.000 0.800 CA 0.941 6 residues pruned to eliminate duplicates Z: 22 25.244 2.187 0.435 0.645 0.952 0.810 CB 1.609 22 residues pruned to eliminate duplicates Z: 52 26.840 2.069 0.446 0.480 0.882 0.608 CB 1.454 52 residues pruned to eliminate duplicates Z: 30 32.680 2.188 0.527 0.612 1.000 0.586 CB 1.633 30 residues pruned to eliminate duplicates Z: 16 14.189 2.214 0.366 0.518 0.800 0.667 CB 1.488 16 residues pruned to eliminate duplicates Z: 20 24.354 2.117 0.592 0.732 0.842 0.526 CB 1.597 20 residues pruned to eliminate duplicates Z: 20 20.494 2.178 0.526 0.617 0.789 0.579 CB 1.603 20 residues pruned to eliminate duplicates Z: 21 21.629 2.241 0.429 0.587 0.850 0.550 CB 1.636 21 residues pruned to eliminate duplicates Z: 30 26.180 2.227 0.475 0.549 0.862 0.621 CB 1.637 30 residues pruned to eliminate duplicates Z: 23 20.977 2.149 0.371 0.564 0.864 0.682 CB 1.652 23 residues pruned to eliminate duplicates Z: 29 26.464 2.205 0.541 0.522 0.857 0.679 CB 1.680 29 residues pruned to eliminate duplicates Z: 26 20.907 2.040 0.359 0.542 0.920 0.600 N 1.573 26 residues pruned to eliminate duplicates Z: 27 25.259 2.232 0.403 0.536 0.962 0.577 CB 1.589 27 residues pruned to eliminate duplicates Z: 18 17.807 2.325 0.467 0.492 0.882 0.647 CB 1.447 18 residues pruned to eliminate duplicates Z: 29 30.543 2.196 0.628 0.552 0.893 0.571 CB 1.718 29 residues pruned to eliminate duplicates Z: 30 32.759 2.228 0.588 0.626 0.931 0.621 CB 1.640 30 residues pruned to eliminate duplicates Z: 27 31.026 2.244 0.743 0.623 0.885 0.538 CB 1.565 49 residues pruned to eliminate duplicates Z: 21 40.483 2.234 0.756 0.867 0.950 0.750 CB 1.776 21 residues pruned to eliminate duplicates Z: 21 30.328 2.241 0.704 0.668 0.850 0.500 N 1.789 21 residues pruned to eliminate duplicates Z: 25 20.265 2.102 0.470 0.537 0.875 0.417 CB 1.476 26 residues pruned to eliminate duplicates Z: 8 13.124 2.138 0.276 0.790 1.000 0.857 CB 1.409 8 residues pruned to eliminate duplicates Z: 30 39.514 2.243 0.838 0.642 1.000 0.690 CB 1.558 31 residues pruned to eliminate duplicates Z: 13 17.823 1.960 0.880 0.757 0.833 0.667 CB 1.333 13 residues pruned to eliminate duplicates Z: 29 23.461 2.138 0.570 0.543 0.857 0.607 CB 1.477 29 residues pruned to eliminate duplicates Z: 14 8.457 1.834 0.333 0.537 0.923 0.538 CB 1.002 14 residues pruned to eliminate duplicates Z: 11 14.892 2.104 0.917 0.774 1.000 0.700 CB 0.917 11 residues pruned to eliminate duplicates Z: 6 4.559 1.682 0.172 0.419 0.800 0.200 N 1.407 6 residues pruned to eliminate duplicates Z: 13 16.752 1.865 0.494 0.750 1.000 0.583 N 1.388 13 residues pruned to eliminate duplicates Z: 13 9.221 1.817 0.420 0.529 0.917 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 12 9.936 1.969 0.072 0.700 0.909 0.455 CB 1.301 12 residues pruned to eliminate duplicates Z: 10 13.756 2.037 0.085 0.897 1.000 0.889 CB 1.484 10 residues pruned to eliminate duplicates Z: 9 6.947 1.964 0.412 0.425 0.750 0.375 N 1.277 9 residues pruned to eliminate duplicates Z: 19 17.881 1.921 0.384 0.795 1.000 0.722 CB 1.223 19 residues pruned to eliminate duplicates Z: 15 14.947 1.991 0.253 0.890 1.000 0.786 CB 1.152 15 residues pruned to eliminate duplicates Z: 14 11.815 2.000 0.083 0.766 1.000 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 17 16.534 2.042 0.253 0.899 0.938 0.812 CB 1.232 17 residues pruned to eliminate duplicates Z: 14 12.266 1.933 0.200 0.764 0.923 0.692 CB 1.257 14 residues pruned to eliminate duplicates Z: 13 13.783 1.974 0.289 0.805 1.000 0.750 CB 1.198 13 residues pruned to eliminate duplicates Z: 11 12.062 1.910 0.323 0.814 0.900 0.600 CB 1.277 11 residues pruned to eliminate duplicates Z: 15 11.486 1.911 0.341 0.683 0.929 0.643 CB 1.091 15 residues pruned to eliminate duplicates Z: 14 11.311 1.975 0.355 0.819 0.769 0.538 CB 1.155 14 residues pruned to eliminate duplicates Z: 16 18.762 2.002 0.669 0.835 0.933 0.800 CB 1.163 16 residues pruned to eliminate duplicates Z: 8 12.261 1.843 0.618 0.725 0.857 0.857 N 1.479 Z: 9 8.860 1.838 0.339 0.702 0.750 0.750 N 1.412 17 residues pruned to eliminate duplicates Z: 9 9.252 1.859 0.343 0.711 0.875 0.500 N 1.237 8 residues pruned to eliminate duplicates Z: 7 12.106 2.094 0.589 0.513 1.000 0.667 N 1.465 7 residues pruned to eliminate duplicates Z: 10 12.291 1.867 0.440 0.544 1.000 0.889 CB 1.460 9 residues pruned to eliminate duplicates Z: 6 4.919 1.871 -0.070 0.540 0.800 0.200 CB 1.520 6 residues pruned to eliminate duplicates Z: 14 8.430 1.818 0.238 0.450 0.769 0.538 CB 1.421 14 residues pruned to eliminate duplicates Z: 14 10.534 1.836 0.303 0.443 0.846 0.615 CB 1.531 14 residues pruned to eliminate duplicates Z: 13 8.660 1.882 0.274 0.401 0.750 0.500 CB 1.543 13 residues pruned to eliminate duplicates Z: 17 6.442 1.691 0.228 0.342 0.750 0.438 CB 1.228 17 residues pruned to eliminate duplicates Z: 13 9.276 1.872 0.282 0.390 0.833 0.417 CB 1.504 13 residues pruned to eliminate duplicates Z: 11 10.516 1.949 0.442 0.503 0.800 0.600 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 9.313 1.895 0.105 0.425 0.917 0.667 CB 1.514 13 residues pruned to eliminate duplicates Z: 13 7.870 1.886 0.229 0.326 0.833 0.417 CB 1.424 13 residues pruned to eliminate duplicates Z: 6 3.456 1.419 0.606 0.353 0.800 0.400 CB 0.994 Z: 7 7.180 1.557 0.458 0.622 1.000 0.667 CA 1.151 13 residues pruned to eliminate duplicates Z: 6 4.202 1.846 0.209 0.754 0.800 0.800 CB 0.839 6 residues pruned to eliminate duplicates Z: 8 4.430 1.794 0.272 0.435 0.857 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 8 5.237 1.980 0.233 0.521 0.714 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 16 6.778 1.851 0.147 0.518 0.867 0.400 CB 0.934 16 residues pruned to eliminate duplicates Z: 13 3.929 1.987 0.048 0.263 0.750 0.250 CB 0.951 13 residues pruned to eliminate duplicates Z: 20 8.854 1.814 0.246 0.424 0.895 0.526 CB 1.086 20 residues pruned to eliminate duplicates Z: 23 10.687 1.924 0.322 0.400 0.864 0.636 CB 1.152 28 residues pruned to eliminate duplicates Z: 6 3.908 1.886 0.041 0.370 0.800 0.600 O 1.279 6 residues pruned to eliminate duplicates Z: 31 11.713 1.854 0.335 0.454 0.833 0.500 CB 1.086 25 residues pruned to eliminate duplicates Z: 11 6.896 1.615 0.733 0.440 0.800 0.300 CA 1.037 Z: 11 12.320 1.754 0.605 0.682 1.000 0.600 CB 1.171 32 residues pruned to eliminate duplicates Z: 11 15.687 1.909 0.512 0.879 1.000 0.800 CB 1.247 11 residues pruned to eliminate duplicates Z: 15 6.345 1.955 0.248 0.288 0.857 0.429 CB 1.029 15 residues pruned to eliminate duplicates Z: 11 12.798 1.928 0.547 0.682 0.900 0.400 CB 1.275 11 residues pruned to eliminate duplicates Z: 15 9.798 1.762 0.835 0.544 0.786 0.429 CB 0.987 15 residues pruned to eliminate duplicates Z: 11 12.903 1.994 0.824 0.677 0.800 0.500 CB 1.192 11 residues pruned to eliminate duplicates Z: 11 17.434 2.002 0.735 0.732 1.000 0.800 CB 1.287 11 residues pruned to eliminate duplicates Z: 12 6.915 1.811 0.397 0.412 0.636 0.364 CB 1.421 12 residues pruned to eliminate duplicates Z: 6 4.492 1.642 0.050 0.640 1.000 0.200 N 1.021 6 residues pruned to eliminate duplicates Z: 11 6.242 1.639 0.841 0.495 0.600 0.400 CB 1.096 11 residues pruned to eliminate duplicates Z: 13 12.443 1.784 0.500 0.699 0.833 0.500 CB 1.344 13 residues pruned to eliminate duplicates Z: 13 13.520 1.774 0.393 0.829 0.917 0.583 CB 1.297 13 residues pruned to eliminate duplicates Z: 15 14.446 1.726 0.658 0.767 0.929 0.500 CB 1.147 15 residues pruned to eliminate duplicates Z: 9 6.678 1.771 0.519 0.543 0.875 0.500 CB 0.962 9 residues pruned to eliminate duplicates Z: 12 15.656 1.877 0.604 0.857 0.909 0.818 CB 1.271 13 residues pruned to eliminate duplicates Z: 13 14.194 1.733 0.646 0.827 1.000 0.750 CB 1.083 13 residues pruned to eliminate duplicates Z: 6 7.657 1.836 0.604 0.756 1.000 0.400 CB 0.925 5 residues pruned to eliminate duplicates Z: 14 13.724 1.784 0.521 0.826 0.923 0.769 CB 1.147 14 residues pruned to eliminate duplicates Z: 9 13.636 2.034 0.647 0.778 0.875 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 10 12.446 1.947 0.366 0.746 1.000 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 12 11.054 1.754 0.631 0.707 0.818 0.636 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 14.136 1.886 0.550 0.715 1.000 0.700 CB 1.258 10 residues pruned to eliminate duplicates Z: 9 17.297 2.012 0.829 0.801 0.875 0.500 CB 1.460 10 residues pruned to eliminate duplicates Z: 11 14.721 1.949 0.513 0.687 0.900 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 16 11.179 1.754 0.596 0.518 0.867 0.467 CB 1.169 10 residues pruned to eliminate duplicates Z: 10 9.158 1.716 0.726 0.633 0.778 0.333 N 1.169 10 residues pruned to eliminate duplicates Z: 20 14.444 1.864 0.509 0.530 0.895 0.368 CB 1.278 27 residues pruned to eliminate duplicates 372 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 14 E: 11 F: 14 G: 6 H: 8 I: 9 J: 7 K: 11 L: 51 M: 17 N: 8 O: 10 P: 14 Q: 13 R: 21 S: 31 T: 18 U: 10 V: 56 W: 14 X: 8 CC for partial structure against native data = 20.01 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.538, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.622, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.672, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.670, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.668, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.664, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3392 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 681 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 26.447 2.143 0.547 0.852 1.000 0.769 N 1.636 B: 23 31.064 2.114 0.638 0.879 0.955 0.773 CB 1.453 C: 16 11.712 1.955 0.397 0.449 0.867 0.667 CB 1.346 D: 20 35.448 2.192 0.696 0.883 0.947 0.684 CB 1.670 14 residues pruned to eliminate duplicates E: 9 11.278 1.947 0.509 0.789 0.750 0.500 N 1.404 F: 18 29.880 2.174 0.387 0.858 0.941 0.765 O 1.880 18 residues pruned to eliminate duplicates G: 8 7.224 1.852 0.125 0.493 1.000 0.714 O 1.320 H: 15 10.744 1.960 0.598 0.378 0.643 0.500 O 1.624 15 residues pruned to eliminate duplicates I: 17 37.148 2.279 0.605 0.885 1.000 0.750 CB 1.833 18 residues pruned to eliminate duplicates J: 8 8.630 1.818 0.664 0.574 1.000 0.571 CB 1.004 K: 17 33.923 2.318 0.363 0.889 0.938 0.750 CB 2.060 17 residues pruned to eliminate duplicates L: 10 21.918 2.295 0.333 0.872 1.000 0.889 CB 1.741 10 residues pruned to eliminate duplicates M: 11 5.307 2.066 -0.028 0.307 0.900 0.600 CB 1.150 N: 7 11.312 1.802 0.945 0.718 0.833 0.500 O 1.298 7 residues pruned to eliminate duplicates O: 20 41.101 2.257 0.680 0.905 1.000 0.842 CB 1.771 19 residues pruned to eliminate duplicates P: 9 8.383 1.900 0.393 0.492 1.000 0.875 CB 1.129 Q: 9 27.700 2.407 0.670 0.877 1.000 1.000 CB 1.769 9 residues pruned to eliminate duplicates R: 16 28.321 2.053 0.745 0.868 0.933 0.800 CA 1.598 16 residues pruned to eliminate duplicates S: 7 6.890 1.881 0.103 0.583 0.833 0.333 CB 1.503 T: 15 13.275 2.040 0.924 0.879 0.929 0.643 CB 0.706 U: 8 6.920 1.951 0.385 0.404 0.857 0.429 CB 1.249 7 residues pruned to eliminate duplicates V: 8 14.454 2.147 0.271 0.870 1.000 0.857 CB 1.461 W: 18 28.060 2.119 0.486 0.835 1.000 0.824 CB 1.618 18 residues pruned to eliminate duplicates X: 11 5.569 2.157 -0.078 0.369 0.900 0.500 CB 1.132 Y: 20 34.115 2.185 0.623 0.915 1.000 1.000 CB 1.560 23 residues pruned to eliminate duplicates Z: 6 8.268 2.072 0.184 0.610 0.800 0.600 N 1.697 6 residues pruned to eliminate duplicates Z: 6 6.476 1.938 0.335 0.839 0.800 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 19 8.975 1.957 0.374 0.263 0.778 0.389 CB 1.326 19 residues pruned to eliminate duplicates Z: 9 8.357 1.848 0.252 0.744 0.875 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 12 14.886 2.155 0.505 0.703 0.727 0.545 N 1.582 12 residues pruned to eliminate duplicates Z: 10 12.424 2.147 0.613 0.873 1.000 0.889 CB 0.871 9 residues pruned to eliminate duplicates Z: 6 8.029 2.084 0.562 0.766 1.000 0.800 CB 0.872 Z: 14 16.974 2.046 0.268 0.869 1.000 0.769 CB 1.325 Z: 22 19.630 2.095 0.668 0.761 0.762 0.524 CB 1.275 22 residues pruned to eliminate duplicates Z: 10 12.008 1.898 0.526 0.812 0.778 0.778 CB 1.354 3 residues pruned to eliminate duplicates Z: 8 4.447 1.627 0.473 0.378 0.714 0.286 N 1.118 8 residues pruned to eliminate duplicates Z: 6 3.969 1.810 0.067 0.537 0.800 0.400 CB 1.108 Z: 13 20.521 2.080 0.793 0.860 0.833 0.750 CB 1.402 13 residues pruned to eliminate duplicates Z: 8 7.559 1.736 0.668 0.432 0.857 0.571 CB 1.235 Z: 13 15.101 1.996 0.444 0.769 0.750 0.583 O 1.590 13 residues pruned to eliminate duplicates Z: 7 5.880 1.911 0.245 0.701 0.667 0.500 N 1.259 Z: 8 5.018 1.635 0.435 0.540 0.857 0.571 CB 0.907 Z: 13 22.243 1.997 0.877 0.743 0.917 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 15 13.972 1.993 0.671 0.414 0.786 0.500 CB 1.560 24 residues pruned to eliminate duplicates Z: 22 29.460 2.184 0.707 0.795 0.857 0.667 CB 1.553 22 residues pruned to eliminate duplicates Z: 7 9.792 1.836 0.713 0.479 1.000 0.667 CB 1.298 7 residues pruned to eliminate duplicates Z: 20 35.230 2.215 0.601 0.851 1.000 0.789 CB 1.687 20 residues pruned to eliminate duplicates Z: 9 12.439 1.955 0.296 0.766 0.875 0.750 CB 1.567 9 residues pruned to eliminate duplicates Z: 7 18.483 2.020 0.553 0.873 1.000 1.000 CB 1.752 9 residues pruned to eliminate duplicates Z: 12 33.801 2.220 1.101 0.871 0.909 0.727 CA 1.753 12 residues pruned to eliminate duplicates Z: 9 9.117 1.801 0.460 0.520 0.875 0.625 CB 1.375 8 residues pruned to eliminate duplicates Z: 11 11.076 1.945 0.408 0.879 1.000 0.800 CB 0.928 7 residues pruned to eliminate duplicates Z: 8 2.509 1.538 -0.043 0.262 0.714 0.429 N 1.185 Z: 12 12.208 1.851 0.501 0.880 1.000 0.727 CB 0.960 12 residues pruned to eliminate duplicates Z: 22 25.079 2.171 0.400 0.864 0.952 0.857 CB 1.386 22 residues pruned to eliminate duplicates Z: 16 13.244 1.995 0.325 0.477 0.933 0.600 CB 1.418 16 residues pruned to eliminate duplicates Z: 13 15.620 2.042 0.406 0.837 0.917 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 10 20.482 2.270 0.386 0.826 1.000 1.000 CB 1.636 10 residues pruned to eliminate duplicates Z: 19 21.993 1.896 0.733 0.874 0.944 0.778 CB 1.215 18 residues pruned to eliminate duplicates Z: 13 31.213 2.304 0.606 0.825 0.917 0.833 CB 2.006 13 residues pruned to eliminate duplicates Z: 11 25.577 2.089 0.814 0.835 1.000 0.800 N 1.599 11 residues pruned to eliminate duplicates Z: 7 6.681 1.693 0.560 0.574 0.833 0.500 CB 1.153 Z: 6 6.503 1.708 0.348 0.812 0.800 0.800 CB 1.204 Z: 9 12.753 1.944 0.562 0.845 1.000 0.750 CB 1.104 Z: 6 2.590 1.775 0.276 0.506 0.800 0.600 CB 0.635 Z: 17 11.059 1.970 0.307 0.398 0.938 0.500 CB 1.275 Z: 8 9.250 1.923 0.358 0.445 1.000 0.714 CB 1.416 Z: 17 32.778 2.243 0.498 0.886 0.938 0.750 CB 1.877 17 residues pruned to eliminate duplicates Z: 14 7.413 1.872 0.197 0.276 0.846 0.462 CB 1.398 8 residues pruned to eliminate duplicates Z: 9 10.833 2.194 0.597 0.864 1.000 0.750 CB 0.801 9 residues pruned to eliminate duplicates Z: 22 28.705 2.067 0.850 0.851 0.810 0.667 N 1.497 22 residues pruned to eliminate duplicates Z: 9 5.187 1.949 0.698 0.742 0.875 0.750 CB 0.510 5 residues pruned to eliminate duplicates Z: 10 3.851 1.448 0.397 0.344 0.778 0.667 N 0.967 Z: 14 7.601 1.710 0.166 0.367 0.923 0.462 CB 1.321 9 residues pruned to eliminate duplicates Z: 7 4.706 1.466 0.478 0.419 0.833 0.333 O 1.157 Z: 10 15.305 2.049 0.492 0.783 0.889 0.778 CB 1.464 10 residues pruned to eliminate duplicates Z: 19 31.955 2.207 0.622 0.842 0.944 0.667 CB 1.660 19 residues pruned to eliminate duplicates Z: 11 7.689 1.904 0.719 0.447 0.600 0.500 CB 1.307 11 residues pruned to eliminate duplicates Z: 9 5.484 1.883 0.212 0.537 0.875 0.625 CB 0.936 9 residues pruned to eliminate duplicates Z: 7 2.106 1.682 0.118 0.247 0.667 0.333 CB 0.917 6 residues pruned to eliminate duplicates 6 1.486 1.487 0.530 0.117 0.600 0.200 CB 0.788 ? Z: 6 6.146 1.633 0.448 0.759 0.800 0.800 CB 1.154 Z: 7 3.941 1.792 0.155 0.654 0.833 0.333 CB 0.809 Z: 8 4.102 1.597 0.285 0.393 1.000 0.429 CB 0.846 Z: 7 11.835 1.970 0.344 0.882 0.833 0.833 CB 1.584 7 residues pruned to eliminate duplicates Z: 6 2.241 2.190 -0.056 0.436 0.800 0.600 CB 0.647 Z: 23 32.719 2.044 0.929 0.841 0.864 0.409 CB 1.528 23 residues pruned to eliminate duplicates Z: 10 5.127 1.614 0.647 0.737 0.778 0.556 CB 0.668 Z: 7 5.002 1.873 -0.183 0.760 0.833 0.667 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 6.029 1.622 0.578 0.250 0.857 0.286 CB 1.385 Z: 9 5.719 1.571 0.454 0.761 0.875 0.500 CB 0.802 Z: 14 8.931 1.715 0.348 0.451 0.846 0.692 CB 1.330 Z: 11 5.478 1.636 0.199 0.439 0.900 0.700 CB 1.044 Z: 10 2.666 1.500 0.001 0.370 0.778 0.333 CB 0.875 Z: 9 5.666 1.624 0.465 0.293 0.875 0.500 CB 1.214 Z: 6 2.785 2.026 -0.231 0.751 0.800 0.800 CB 0.799 Z: 9 5.040 1.713 0.131 0.395 0.875 0.625 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 6.102 1.810 0.438 0.365 0.714 0.429 O 1.435 8 residues pruned to eliminate duplicates Z: 7 4.132 1.720 0.798 0.328 0.667 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 9 3.355 1.586 0.254 0.388 0.625 0.500 CB 1.075 Z: 9 2.242 1.613 -0.211 0.441 0.750 0.625 CB 0.882 9 residues pruned to eliminate duplicates Z: 9 14.760 1.908 0.414 0.834 1.000 0.750 CB 1.450 9 residues pruned to eliminate duplicates Z: 7 3.031 1.354 0.457 0.321 0.667 0.333 O 1.147 Z: 7 4.089 1.757 0.211 0.400 0.667 0.500 CB 1.307 8 residues pruned to eliminate duplicates Z: 11 4.856 1.732 0.608 0.726 0.800 0.500 CB 0.562 Z: 19 11.418 2.007 0.217 0.397 0.833 0.444 CB 1.475 18 residues pruned to eliminate duplicates Z: 9 2.245 1.674 0.533 0.263 0.500 0.375 CB 0.810 Z: 8 9.788 2.000 0.426 0.472 1.000 0.571 CB 1.335 7 1.920 1.384 0.303 0.296 0.500 0.333 CB 1.092 ? Z: 11 11.644 1.887 0.344 0.845 1.000 0.500 CB 1.079 11 residues pruned to eliminate duplicates Z: 9 6.117 1.458 0.427 0.610 1.000 0.500 CB 0.936 Z: 10 5.056 1.822 0.861 0.427 0.556 0.333 CB 0.965 Z: 8 7.565 1.616 0.450 0.692 1.000 0.429 CB 1.024 9 residues pruned to eliminate duplicates Z: 19 11.472 1.915 0.315 0.347 0.889 0.556 CB 1.427 19 residues pruned to eliminate duplicates Z: 10 14.853 1.904 0.814 0.861 1.000 0.778 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 2.550 1.574 0.243 0.581 0.800 0.600 CB 0.674 Z: 13 3.045 1.608 0.101 0.320 0.667 0.333 CB 0.908 10 residues pruned to eliminate duplicates Z: 16 17.797 1.759 0.704 0.701 1.000 0.667 CB 1.277 16 residues pruned to eliminate duplicates Z: 10 7.222 1.798 0.133 0.582 1.000 0.556 CB 1.092 11 residues pruned to eliminate duplicates Z: 8 3.213 1.567 0.478 0.211 1.000 0.429 N 0.737 6 residues pruned to eliminate duplicates Z: 10 4.544 1.711 0.125 0.455 0.667 0.556 N 1.236 10 residues pruned to eliminate duplicates Z: 17 15.477 1.922 0.409 0.916 1.000 0.875 CB 1.009 18 residues pruned to eliminate duplicates Z: 13 9.426 1.755 0.306 0.464 1.000 0.833 CB 1.232 14 residues pruned to eliminate duplicates Z: 6 2.672 1.460 0.170 0.436 0.800 0.600 CB 0.934 Z: 7 13.018 1.834 0.974 0.739 1.000 0.667 CB 1.186 7 residues pruned to eliminate duplicates Z: 6 7.978 1.983 0.513 0.534 0.800 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 6 2.571 1.605 0.484 0.344 0.600 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 7.315 1.986 0.226 0.537 0.889 0.667 CB 1.086 10 residues pruned to eliminate duplicates Z: 13 8.307 1.558 0.907 0.828 0.917 0.750 CB 0.663 Z: 17 13.051 1.951 0.362 0.400 0.938 0.562 CB 1.455 14 residues pruned to eliminate duplicates Z: 17 19.079 1.777 0.428 0.893 1.000 0.875 CB 1.349 16 residues pruned to eliminate duplicates Z: 9 4.453 1.725 -0.024 0.498 1.000 0.375 CB 0.937 9 residues pruned to eliminate duplicates Z: 13 20.653 1.820 0.897 0.816 0.917 0.667 N 1.431 13 residues pruned to eliminate duplicates Z: 15 13.851 1.939 0.480 0.779 0.857 0.643 CB 1.177 15 residues pruned to eliminate duplicates Z: 7 2.789 1.704 0.297 0.748 0.833 0.500 CB 0.496 7 residues pruned to eliminate duplicates 6 0.904 1.339 0.440 0.347 0.800 0.400 CB 0.309 ? Z: 7 7.878 1.505 0.993 0.516 0.833 0.333 CA 1.267 Z: 6 3.441 1.547 0.227 0.612 0.800 0.800 CB 0.911 Z: 10 16.139 1.967 0.975 0.801 0.889 0.778 CB 1.197 10 residues pruned to eliminate duplicates Z: 14 18.021 2.041 0.496 0.613 0.846 0.462 N 1.739 14 residues pruned to eliminate duplicates 6 1.698 1.289 0.387 0.298 0.600 0.400 CB 0.887 ? Z: 11 5.288 1.712 0.375 0.384 0.900 0.300 N 0.893 Z: 8 3.346 1.505 0.360 0.209 0.714 0.571 N 1.220 Z: 7 3.606 1.560 -0.005 0.520 0.833 0.667 CB 1.116 6 residues pruned to eliminate duplicates Z: 6 3.514 1.888 -0.094 0.374 0.800 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 21 16.250 2.168 0.233 0.531 1.000 0.550 CB 1.318 21 residues pruned to eliminate duplicates 7 1.503 1.525 0.373 0.749 0.667 0.500 CB 0.352 ? Z: 11 22.309 1.932 0.709 0.827 1.000 0.800 CB 1.611 11 residues pruned to eliminate duplicates Z: 6 2.089 1.373 1.303 0.292 0.600 0.400 CB 0.622 Z: 11 3.406 1.607 0.156 0.366 0.700 0.200 CB 0.957 Z: 8 4.789 1.736 0.931 0.773 0.857 0.857 CB 0.495 8 residues pruned to eliminate duplicates Z: 7 4.735 1.362 0.747 0.389 1.000 0.833 N 0.914 Z: 9 6.333 1.665 0.382 0.750 0.875 0.625 CB 0.890 8 residues pruned to eliminate duplicates Z: 15 6.614 1.566 0.454 0.559 0.929 0.643 CB 0.789 10 residues pruned to eliminate duplicates Z: 6 2.127 1.839 -0.318 0.595 0.800 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 16 14.263 2.088 0.446 0.417 0.867 0.467 CB 1.536 17 residues pruned to eliminate duplicates Z: 14 6.436 1.606 0.683 0.375 0.923 0.308 CB 0.818 Z: 6 6.099 1.546 0.425 0.751 1.000 0.600 CB 0.990 Z: 6 2.663 1.875 0.278 0.480 0.800 0.400 CB 0.634 5 residues pruned to eliminate duplicates Z: 9 4.778 1.671 0.139 0.446 0.750 0.500 N 1.251 Z: 6 7.687 1.946 0.169 0.740 1.000 0.600 CB 1.219 Z: 12 16.367 1.801 0.767 0.830 0.909 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 8 9.725 2.004 0.254 0.546 1.000 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 6 4.763 1.359 0.477 0.705 1.000 0.600 CB 0.881 Z: 7 4.689 1.603 0.729 0.334 0.833 0.500 CB 0.994 Z: 15 27.549 1.916 0.701 0.920 1.000 1.000 CB 1.590 15 residues pruned to eliminate duplicates Z: 7 2.596 1.319 0.414 0.457 0.833 0.667 CB 0.713 Z: 6 9.687 2.084 0.454 0.478 0.800 0.400 CB 1.827 7 residues pruned to eliminate duplicates Z: 6 6.485 2.196 0.500 0.322 0.800 0.400 CB 1.338 Z: 8 2.933 1.527 0.386 0.213 0.857 0.857 CB 0.857 Z: 7 3.719 1.569 0.217 0.366 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 15 9.231 1.782 0.433 0.373 0.786 0.571 O 1.409 11 residues pruned to eliminate duplicates Z: 22 10.259 1.736 0.348 0.472 0.857 0.476 CB 1.148 15 residues pruned to eliminate duplicates Z: 12 3.848 2.044 0.062 0.476 0.818 0.636 CB 0.670 Z: 10 15.508 1.821 0.809 0.792 0.889 0.667 CB 1.366 10 residues pruned to eliminate duplicates Z: 18 11.543 1.855 0.275 0.533 0.882 0.824 CB 1.299 24 residues pruned to eliminate duplicates Z: 6 3.592 1.570 0.214 0.277 0.800 0.400 O 1.355 Z: 7 3.165 1.384 0.359 0.283 0.833 0.500 CA 1.052 Z: 11 10.127 1.732 0.638 0.577 0.800 0.600 N 1.309 9 residues pruned to eliminate duplicates Z: 17 15.181 2.034 0.655 0.462 0.812 0.625 CB 1.442 16 residues pruned to eliminate duplicates Z: 9 5.438 1.625 0.536 0.435 0.625 0.625 N 1.318 11 residues pruned to eliminate duplicates Z: 6 3.686 1.429 1.049 0.362 0.600 0.400 CB 1.089 Z: 16 12.015 1.812 0.920 0.462 0.800 0.600 CB 1.159 Z: 8 6.847 1.849 1.383 0.478 0.714 0.429 CB 0.840 8 residues pruned to eliminate duplicates Z: 8 4.327 1.795 0.749 0.189 0.571 0.571 N 1.323 Z: 6 2.816 1.624 0.261 0.469 0.800 0.600 CB 0.793 6 residues pruned to eliminate duplicates Z: 8 7.558 1.860 0.148 0.533 1.000 0.571 CB 1.295 9 residues pruned to eliminate duplicates Z: 11 6.021 1.923 0.505 0.800 0.900 0.500 CB 0.562 11 residues pruned to eliminate duplicates Z: 7 3.714 1.389 0.739 0.300 0.833 0.500 N 0.942 Z: 6 5.097 1.876 0.686 0.468 0.600 0.600 CA 1.241 Z: 17 9.428 1.810 0.277 0.329 0.938 0.625 CB 1.313 17 residues pruned to eliminate duplicates Z: 13 15.714 2.025 0.563 0.789 0.750 0.667 CB 1.483 13 residues pruned to eliminate duplicates Z: 9 5.325 1.737 0.164 0.740 0.875 0.875 CB 0.858 9 residues pruned to eliminate duplicates Z: 10 8.271 1.665 0.888 0.471 1.000 0.667 CB 0.904 7 residues pruned to eliminate duplicates Z: 7 4.203 1.777 0.298 0.349 0.833 0.333 CB 1.052 Z: 8 4.351 1.686 0.196 0.410 0.714 0.571 CB 1.255 Z: 7 2.114 1.295 0.177 0.350 0.833 0.500 N 0.800 Z: 6 2.901 1.281 0.386 0.453 0.800 0.600 O 0.958 Z: 6 4.389 1.670 0.035 0.458 1.000 0.400 CB 1.184 6 residues pruned to eliminate duplicates Z: 12 4.467 1.665 0.062 0.302 0.818 0.636 CB 1.161 18 residues pruned to eliminate duplicates 6 0.537 1.594 0.369 0.817 1.000 0.800 CB 0.084 ? 6 1.673 1.534 0.837 0.341 0.600 0.400 CB 0.526 ? Z: 6 4.105 1.371 0.403 0.660 1.000 0.800 O 0.823 7 residues pruned to eliminate duplicates Z: 16 5.028 1.661 0.826 0.205 0.533 0.200 CB 1.139 15 residues pruned to eliminate duplicates Z: 10 3.414 1.602 0.492 0.164 0.556 0.444 CB 1.291 Z: 18 17.641 2.014 0.557 0.436 1.000 0.471 CB 1.458 14 residues pruned to eliminate duplicates Z: 9 5.827 1.555 0.217 0.514 0.875 0.625 CB 1.227 11 residues pruned to eliminate duplicates Z: 8 4.573 1.762 0.006 0.421 1.000 0.571 CB 1.059 8 residues pruned to eliminate duplicates 6 1.254 1.124 0.285 0.456 0.800 0.800 CB 0.508 ? Z: 14 6.375 1.842 0.172 0.397 0.692 0.308 CB 1.319 14 residues pruned to eliminate duplicates Z: 9 4.424 1.677 0.344 0.367 0.750 0.500 N 1.067 6 residues pruned to eliminate duplicates Z: 9 4.172 1.242 0.536 0.566 0.875 0.625 CB 0.829 Z: 8 6.301 1.641 0.843 0.359 0.857 0.286 CB 1.069 9 residues pruned to eliminate duplicates Z: 9 3.079 1.288 0.658 0.330 0.750 0.375 CB 0.819 Z: 6 2.131 1.136 0.568 0.543 0.800 0.600 N 0.641 Z: 6 2.510 1.119 0.439 0.726 1.000 0.800 N 0.568 Z: 7 2.836 1.551 -0.049 0.491 1.000 0.833 CB 0.791 Z: 7 4.360 1.789 0.255 0.362 0.667 0.667 CB 1.381 Using tripeptides from previous cycle as seeds Z: 6 2.450 1.547 0.322 0.332 0.600 0.200 N 1.073 6 residues pruned to eliminate duplicates Z: 8 4.895 1.776 0.425 0.268 0.857 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 15 5.870 1.559 0.584 0.201 0.714 0.214 N 1.268 7 residues pruned to eliminate duplicates 6 1.880 1.320 0.152 0.367 0.800 0.600 CB 0.797 ? Z: 6 3.928 1.848 0.014 0.298 1.000 0.600 CA 1.175 6 residues pruned to eliminate duplicates Z: 10 8.365 1.870 0.292 0.419 0.889 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 10 9.919 1.840 0.347 0.452 1.000 0.778 N 1.402 10 residues pruned to eliminate duplicates Z: 6 4.955 1.530 0.337 0.372 1.000 0.600 CA 1.243 Z: 6 2.194 1.337 0.692 0.344 1.000 0.600 CB 0.514 Z: 6 6.015 1.504 0.397 0.478 1.000 0.400 O 1.310 5 residues pruned to eliminate duplicates Z: 8 4.295 1.404 0.382 0.445 1.000 0.429 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 4.735 1.567 0.333 0.449 0.800 0.600 O 1.336 5 residues pruned to eliminate duplicates Z: 7 6.769 1.425 0.388 0.619 1.000 0.500 CB 1.249 Z: 6 2.979 1.576 0.043 0.498 0.800 0.600 CB 1.015 6 residues pruned to eliminate duplicates Z: 9 9.586 1.830 0.375 0.466 0.875 0.500 CB 1.594 7 residues pruned to eliminate duplicates Z: 9 4.865 1.792 0.246 0.362 0.750 0.250 CB 1.190 8 residues pruned to eliminate duplicates Z: 10 5.791 1.671 0.363 0.609 0.667 0.222 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 8.381 1.555 0.399 0.718 1.000 0.444 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 5.561 1.583 0.388 0.587 0.667 0.333 N 1.164 10 residues pruned to eliminate duplicates Z: 9 8.033 1.694 0.380 0.648 0.875 0.625 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 4.948 1.623 0.495 0.483 0.714 0.429 N 1.097 8 residues pruned to eliminate duplicates Z: 7 4.540 1.699 0.708 0.248 0.667 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 12 4.394 1.703 0.535 0.193 0.727 0.273 N 1.006 12 residues pruned to eliminate duplicates Z: 9 3.982 1.529 0.367 0.328 0.750 0.500 N 1.084 9 residues pruned to eliminate duplicates Z: 8 2.886 1.499 0.499 0.233 0.714 0.429 N 0.926 9 residues pruned to eliminate duplicates Z: 6 4.700 1.570 0.196 0.405 1.000 0.400 O 1.236 6 residues pruned to eliminate duplicates Z: 6 6.287 1.889 0.412 0.429 0.800 0.200 N 1.418 6 residues pruned to eliminate duplicates Z: 6 5.975 1.697 0.458 0.462 0.800 0.400 CA 1.404 Z: 6 3.919 1.577 0.665 0.511 0.600 0.400 CB 1.100 6 residues pruned to eliminate duplicates Z: 11 12.244 1.975 0.639 0.393 0.900 0.500 CB 1.488 17 residues pruned to eliminate duplicates Z: 18 13.187 2.051 0.381 0.337 0.824 0.412 N 1.638 18 residues pruned to eliminate duplicates Z: 17 13.032 2.084 0.319 0.365 0.812 0.375 CB 1.686 17 residues pruned to eliminate duplicates Z: 16 12.807 2.118 0.517 0.338 0.733 0.533 CB 1.674 16 residues pruned to eliminate duplicates Z: 14 15.910 2.141 0.603 0.391 0.923 0.615 CB 1.564 14 residues pruned to eliminate duplicates Z: 18 9.776 1.723 0.541 0.409 0.765 0.529 CB 1.285 14 residues pruned to eliminate duplicates Z: 8 2.522 1.448 0.824 0.258 0.571 0.143 CB 0.834 8 residues pruned to eliminate duplicates Z: 13 15.088 2.150 0.651 0.441 0.750 0.417 CB 1.739 13 residues pruned to eliminate duplicates Z: 15 12.777 2.116 0.443 0.440 0.786 0.500 CB 1.514 15 residues pruned to eliminate duplicates Z: 6 3.840 2.002 0.232 0.294 0.600 0.200 N 1.461 6 residues pruned to eliminate duplicates Z: 7 3.493 2.066 0.087 0.261 0.667 0.667 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 2.233 1.274 0.530 0.332 0.800 0.400 N 0.770 Z: 6 4.629 1.528 0.725 0.358 0.800 0.600 N 1.144 6 residues pruned to eliminate duplicates Z: 17 7.914 1.923 0.576 0.283 0.625 0.312 CB 1.335 10 residues pruned to eliminate duplicates Z: 26 23.966 2.026 0.262 0.801 1.000 0.800 CB 1.440 35 residues pruned to eliminate duplicates Z: 15 8.502 1.879 0.454 0.308 0.857 0.357 CA 1.201 15 residues pruned to eliminate duplicates Z: 15 14.065 2.103 0.476 0.578 0.857 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 14 14.496 2.288 0.221 0.556 0.923 0.692 CB 1.477 14 residues pruned to eliminate duplicates Z: 18 18.909 2.059 0.551 0.595 0.882 0.588 CB 1.487 18 residues pruned to eliminate duplicates Z: 14 26.783 2.131 1.012 0.720 0.923 0.769 N 1.540 14 residues pruned to eliminate duplicates Z: 16 23.629 2.141 0.841 0.627 0.867 0.600 CB 1.585 16 residues pruned to eliminate duplicates Z: 19 16.865 2.100 0.859 0.480 0.833 0.389 CB 1.246 19 residues pruned to eliminate duplicates Z: 18 20.722 2.109 0.860 0.591 0.824 0.294 N 1.426 18 residues pruned to eliminate duplicates Z: 27 32.910 2.075 0.827 0.681 0.962 0.538 CB 1.500 27 residues pruned to eliminate duplicates Z: 23 33.486 2.193 0.803 0.782 0.909 0.545 CB 1.549 23 residues pruned to eliminate duplicates Z: 21 38.695 2.207 0.942 0.828 0.950 0.700 CB 1.600 21 residues pruned to eliminate duplicates Z: 25 31.843 2.133 0.891 0.725 0.958 0.583 CB 1.373 25 residues pruned to eliminate duplicates Z: 13 15.113 2.042 0.978 0.499 0.750 0.417 CB 1.442 13 residues pruned to eliminate duplicates Z: 21 28.784 2.215 0.924 0.704 0.800 0.450 N 1.568 21 residues pruned to eliminate duplicates Z: 23 33.005 2.143 1.013 0.731 0.864 0.500 CB 1.534 23 residues pruned to eliminate duplicates Z: 21 37.171 2.256 1.108 0.700 0.900 0.450 CB 1.618 39 residues pruned to eliminate duplicates Z: 12 23.601 1.950 0.922 0.842 1.000 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 12 19.498 2.089 0.578 0.795 0.909 0.636 CB 1.515 12 residues pruned to eliminate duplicates Z: 16 18.765 1.897 0.784 0.726 0.933 0.400 CB 1.250 16 residues pruned to eliminate duplicates Z: 24 30.192 2.108 0.884 0.723 0.913 0.522 CB 1.421 24 residues pruned to eliminate duplicates Z: 14 19.042 2.006 0.971 0.650 0.769 0.385 N 1.510 14 residues pruned to eliminate duplicates Z: 7 4.633 1.869 0.004 0.416 0.833 0.500 N 1.320 7 residues pruned to eliminate duplicates Z: 6 4.042 1.696 0.044 0.343 1.000 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 11 4.898 1.656 0.068 0.364 0.800 0.200 N 1.267 11 residues pruned to eliminate duplicates Z: 8 4.470 1.761 0.244 0.245 0.714 0.286 CA 1.451 8 residues pruned to eliminate duplicates Z: 7 6.549 1.799 0.304 0.374 1.000 0.167 CB 1.304 7 residues pruned to eliminate duplicates Z: 10 4.413 1.738 0.388 0.316 0.667 0.222 N 1.121 Z: 6 3.523 1.634 0.166 0.467 0.800 0.200 CA 1.069 5 residues pruned to eliminate duplicates Z: 6 9.069 1.927 0.566 0.821 1.000 0.800 CB 1.018 Z: 6 9.235 1.805 0.602 0.623 1.000 0.800 CB 1.272 7 residues pruned to eliminate duplicates Z: 6 7.764 1.926 0.398 0.780 1.000 1.000 CB 1.007 5 residues pruned to eliminate duplicates Z: 6 7.044 1.933 0.687 0.782 0.800 0.600 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 5.312 1.802 0.842 0.647 0.833 0.333 CB 0.684 7 residues pruned to eliminate duplicates Z: 6 12.026 1.791 1.016 0.714 1.000 0.400 CB 1.227 5 residues pruned to eliminate duplicates Z: 7 22.333 2.196 1.191 0.821 1.000 0.833 CB 1.434 9 residues pruned to eliminate duplicates Z: 8 12.817 2.035 0.749 0.769 0.857 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 15.715 2.095 0.954 0.825 0.857 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 9 11.065 1.928 0.653 0.746 0.875 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 12.093 2.021 0.597 0.738 1.000 0.750 CB 1.071 9 residues pruned to eliminate duplicates Z: 10 12.358 1.942 0.708 0.724 1.000 0.778 CB 1.015 10 residues pruned to eliminate duplicates Z: 10 10.758 1.851 0.583 0.781 1.000 0.889 CB 0.955 10 residues pruned to eliminate duplicates Z: 9 17.460 1.975 0.764 0.853 1.000 0.750 CB 1.310 9 residues pruned to eliminate duplicates Z: 9 9.072 1.805 0.333 0.449 1.000 0.750 O 1.405 8 residues pruned to eliminate duplicates Z: 7 4.127 1.639 0.665 0.710 0.833 0.167 CB 0.612 7 residues pruned to eliminate duplicates Z: 8 4.769 1.798 0.276 0.416 0.714 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 5.623 2.009 0.245 0.500 0.667 0.500 CB 1.377 7 residues pruned to eliminate duplicates Z: 14 6.142 1.877 0.270 0.435 0.692 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 12 10.186 1.952 0.471 0.447 1.000 0.545 CB 1.129 12 residues pruned to eliminate duplicates Z: 11 6.106 1.900 0.237 0.292 0.900 0.400 CB 1.152 11 residues pruned to eliminate duplicates Z: 12 9.547 1.902 0.551 0.448 0.909 0.545 CB 1.132 12 residues pruned to eliminate duplicates Z: 12 8.868 1.910 0.506 0.486 0.909 0.636 CB 1.037 12 residues pruned to eliminate duplicates Z: 14 6.906 1.878 0.396 0.385 0.692 0.538 CB 1.192 14 residues pruned to eliminate duplicates Z: 12 8.112 1.904 0.510 0.444 0.818 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 13 5.360 1.662 0.175 0.352 0.917 0.417 CB 1.014 15 residues pruned to eliminate duplicates Z: 8 2.944 1.271 0.160 0.434 0.857 0.714 CB 0.943 8 residues pruned to eliminate duplicates Z: 6 10.236 1.972 0.381 0.671 1.000 1.000 N 1.435 11 residues pruned to eliminate duplicates Z: 6 2.596 1.690 0.258 0.170 0.800 0.200 N 1.018 6 residues pruned to eliminate duplicates Z: 20 11.729 1.885 0.371 0.431 0.895 0.579 CB 1.249 20 residues pruned to eliminate duplicates Z: 30 11.813 1.866 0.292 0.334 0.897 0.414 CB 1.217 19 residues pruned to eliminate duplicates Z: 6 3.879 1.534 0.431 0.345 0.800 0.400 CB 1.169 Z: 18 22.289 2.095 0.406 0.737 0.882 0.588 CB 1.680 18 residues pruned to eliminate duplicates Z: 19 15.192 2.090 0.401 0.534 0.778 0.556 CB 1.520 19 residues pruned to eliminate duplicates Z: 15 14.145 2.240 0.275 0.566 0.786 0.429 N 1.580 15 residues pruned to eliminate duplicates Z: 25 21.724 2.158 0.474 0.508 0.875 0.542 CB 1.581 35 residues pruned to eliminate duplicates Z: 18 35.621 2.208 0.648 0.852 0.941 0.706 CB 1.866 18 residues pruned to eliminate duplicates Z: 17 18.466 2.182 0.496 0.557 0.812 0.438 N 1.647 17 residues pruned to eliminate duplicates Z: 26 19.256 2.113 0.524 0.438 0.880 0.440 CB 1.448 26 residues pruned to eliminate duplicates Z: 18 17.726 2.150 0.493 0.523 0.882 0.588 N 1.484 18 residues pruned to eliminate duplicates Z: 31 24.097 2.118 0.526 0.535 0.900 0.500 CB 1.462 31 residues pruned to eliminate duplicates Z: 22 27.825 2.223 0.573 0.632 0.905 0.619 CB 1.695 22 residues pruned to eliminate duplicates Z: 29 26.970 2.163 0.541 0.542 0.929 0.464 CB 1.580 29 residues pruned to eliminate duplicates Z: 18 30.651 2.217 0.730 0.675 0.941 0.706 N 1.752 18 residues pruned to eliminate duplicates Z: 30 28.263 2.164 0.580 0.525 0.931 0.483 CB 1.608 30 residues pruned to eliminate duplicates Z: 24 11.885 1.888 0.358 0.378 0.739 0.391 CB 1.490 24 residues pruned to eliminate duplicates Z: 25 18.256 2.166 0.395 0.463 0.875 0.458 CB 1.464 25 residues pruned to eliminate duplicates Z: 13 15.173 1.954 0.816 0.592 0.833 0.750 CB 1.357 13 residues pruned to eliminate duplicates Z: 21 20.454 2.132 0.511 0.590 0.850 0.650 CB 1.532 21 residues pruned to eliminate duplicates Z: 13 8.748 1.908 0.452 0.483 0.750 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 31 17.989 2.045 0.453 0.440 0.800 0.500 CB 1.471 31 residues pruned to eliminate duplicates Z: 13 17.042 2.085 0.923 0.525 0.833 0.500 CB 1.436 13 residues pruned to eliminate duplicates Z: 8 6.496 1.784 0.105 0.648 1.000 0.571 CB 1.085 8 residues pruned to eliminate duplicates Z: 10 10.613 1.961 0.722 0.476 0.889 0.667 CB 1.208 9 residues pruned to eliminate duplicates Z: 11 11.921 1.996 0.322 0.791 0.900 0.800 CB 1.230 11 residues pruned to eliminate duplicates Z: 10 9.267 1.996 0.386 0.798 0.889 0.667 N 0.968 10 residues pruned to eliminate duplicates Z: 8 3.666 1.792 0.289 0.454 0.571 0.143 N 1.100 8 residues pruned to eliminate duplicates Z: 18 17.163 1.917 0.377 0.874 0.941 0.765 CB 1.219 18 residues pruned to eliminate duplicates Z: 17 20.856 2.000 0.541 0.870 1.000 0.812 CB 1.235 17 residues pruned to eliminate duplicates Z: 11 8.976 1.864 0.272 0.887 0.900 0.700 CB 0.960 11 residues pruned to eliminate duplicates Z: 10 8.088 1.892 0.042 0.683 1.000 0.889 CB 1.156 10 residues pruned to eliminate duplicates Z: 9 7.872 1.956 0.131 0.815 1.000 0.750 CB 0.956 9 residues pruned to eliminate duplicates Z: 16 11.483 1.959 0.317 0.656 0.867 0.467 CB 1.148 16 residues pruned to eliminate duplicates Z: 8 5.061 1.896 0.291 0.701 0.857 0.429 CB 0.759 8 residues pruned to eliminate duplicates Z: 15 16.888 1.940 0.676 0.684 0.857 0.571 CB 1.368 15 residues pruned to eliminate duplicates Z: 13 10.256 1.832 0.589 0.737 0.917 0.500 CB 0.897 13 residues pruned to eliminate duplicates Z: 15 12.707 1.924 0.416 0.741 0.929 0.357 CB 1.082 15 residues pruned to eliminate duplicates Z: 10 17.563 1.940 0.598 0.786 0.889 0.667 N 1.652 9 residues pruned to eliminate duplicates Z: 8 15.797 1.952 0.323 0.830 1.000 0.714 CB 1.738 9 residues pruned to eliminate duplicates Z: 6 13.229 2.320 -0.010 0.852 1.000 0.800 N 1.905 6 residues pruned to eliminate duplicates Z: 10 9.844 1.851 0.305 0.529 0.889 0.667 CB 1.485 10 residues pruned to eliminate duplicates Z: 9 15.545 2.066 0.448 0.626 1.000 0.625 CB 1.631 9 residues pruned to eliminate duplicates Z: 10 12.984 1.929 0.564 0.513 0.889 0.667 CA 1.592 9 residues pruned to eliminate duplicates Z: 10 10.538 1.886 0.460 0.523 0.778 0.667 CA 1.604 10 residues pruned to eliminate duplicates Z: 6 3.713 1.674 0.429 0.542 0.800 0.400 CA 0.833 Z: 9 5.617 1.629 0.351 0.546 1.000 0.500 CB 0.863 9 residues pruned to eliminate duplicates Z: 19 7.837 1.952 0.407 0.359 0.722 0.611 CB 1.084 19 residues pruned to eliminate duplicates Z: 20 10.117 1.989 0.422 0.456 0.737 0.526 CB 1.165 20 residues pruned to eliminate duplicates Z: 13 7.273 2.050 0.344 0.514 0.667 0.583 CB 1.127 13 residues pruned to eliminate duplicates Z: 18 7.492 1.944 0.431 0.352 0.706 0.412 CB 1.086 18 residues pruned to eliminate duplicates Z: 10 13.082 1.930 1.002 0.626 0.667 0.556 CB 1.504 10 residues pruned to eliminate duplicates Z: 20 14.403 1.920 0.440 0.513 0.895 0.474 CB 1.318 18 residues pruned to eliminate duplicates Z: 13 14.812 1.715 0.735 0.811 0.917 0.667 CB 1.195 13 residues pruned to eliminate duplicates Z: 13 12.027 1.980 0.476 0.549 0.750 0.583 CB 1.510 13 residues pruned to eliminate duplicates Z: 8 8.875 1.954 0.808 0.337 0.714 0.571 N 1.589 8 residues pruned to eliminate duplicates Z: 13 10.854 1.854 0.681 0.584 0.750 0.417 CB 1.237 13 residues pruned to eliminate duplicates Z: 12 16.086 1.817 0.714 0.766 1.000 0.636 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 16.281 1.785 0.810 0.873 0.917 0.833 N 1.156 13 residues pruned to eliminate duplicates Z: 12 14.844 1.897 0.419 0.812 0.909 0.818 CB 1.394 12 residues pruned to eliminate duplicates Z: 14 17.110 1.705 0.603 0.892 0.923 0.846 N 1.351 14 residues pruned to eliminate duplicates Z: 11 14.670 1.852 0.695 0.786 1.000 0.700 CB 1.149 11 residues pruned to eliminate duplicates Z: 14 16.021 1.785 0.640 0.784 0.923 0.692 CB 1.280 14 residues pruned to eliminate duplicates Z: 6 4.040 1.568 0.603 0.703 1.000 0.600 CB 0.598 6 residues pruned to eliminate duplicates Z: 14 14.819 1.904 0.621 0.695 0.923 0.769 CB 1.208 14 residues pruned to eliminate duplicates Z: 12 5.805 1.709 0.464 0.515 0.909 0.545 CB 0.758 12 residues pruned to eliminate duplicates Z: 12 10.605 1.859 0.629 0.574 0.818 0.636 CB 1.202 11 residues pruned to eliminate duplicates Z: 9 11.884 1.916 0.344 0.848 1.000 0.750 CB 1.211 10 residues pruned to eliminate duplicates Z: 10 11.991 1.795 0.719 0.859 1.000 0.889 CB 0.953 10 residues pruned to eliminate duplicates Z: 12 11.416 1.782 0.751 0.599 0.909 0.455 N 1.104 12 residues pruned to eliminate duplicates Z: 13 13.128 1.866 0.730 0.572 0.833 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 10 9.195 1.730 0.551 0.831 1.000 0.444 CB 0.858 10 residues pruned to eliminate duplicates Z: 12 10.060 1.837 0.597 0.621 0.818 0.364 N 1.128 12 residues pruned to eliminate duplicates Z: 12 11.627 1.767 0.544 0.596 0.909 0.455 CB 1.289 12 residues pruned to eliminate duplicates Z: 18 9.777 1.618 0.441 0.490 0.882 0.294 N 1.164 14 residues pruned to eliminate duplicates 348 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 6 E: 25 F: 6 G: 6 H: 7 I: 6 J: 6 K: 8 L: 10 M: 10 N: 17 O: 9 P: 24 Q: 23 R: 16 S: 7 T: 8 U: 10 V: 21 W: 31 X: 18 Y: 10 Z: 28 Z: 14 CC for partial structure against native data = 18.30 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.553, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.639, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3407 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 685 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 33.937 2.089 0.612 0.827 1.000 0.773 CB 1.619 B: 21 39.659 2.275 0.524 0.886 1.000 0.800 CB 1.845 23 residues pruned to eliminate duplicates C: 8 11.667 1.942 0.417 0.873 0.857 0.714 N 1.362 D: 20 34.312 2.234 0.470 0.809 1.000 0.579 CB 1.831 20 residues pruned to eliminate duplicates E: 21 45.087 2.283 0.761 0.856 0.950 0.700 N 1.946 21 residues pruned to eliminate duplicates F: 21 42.434 2.306 0.613 0.886 1.000 0.600 CB 1.840 21 residues pruned to eliminate duplicates G: 10 21.698 1.933 0.697 0.876 1.000 0.667 CB 1.602 8 residues pruned to eliminate duplicates H: 11 5.418 1.951 0.405 0.346 0.800 0.400 CB 0.923 I: 15 27.860 2.083 0.565 0.794 1.000 0.500 O 1.765 15 residues pruned to eliminate duplicates J: 16 26.610 1.985 1.046 0.821 0.867 0.533 CB 1.477 K: 12 14.884 2.043 0.442 0.751 0.818 0.545 CB 1.489 12 residues pruned to eliminate duplicates L: 14 8.643 1.932 0.458 0.505 0.769 0.615 CB 1.101 M: 9 12.117 1.879 0.150 0.873 1.000 0.750 CB 1.444 9 residues pruned to eliminate duplicates N: 10 17.328 2.144 0.360 0.812 1.000 0.889 CB 1.509 10 residues pruned to eliminate duplicates O: 11 9.466 1.872 0.317 0.436 0.900 0.700 N 1.441 P: 7 10.335 1.955 0.769 0.799 0.667 0.667 O 1.409 Q: 22 30.664 2.183 0.262 0.884 1.000 1.000 CB 1.755 21 residues pruned to eliminate duplicates R: 6 8.860 2.089 0.785 0.841 1.000 1.000 CB 0.793 S: 13 16.249 1.916 0.640 0.817 0.917 0.750 CB 1.237 T: 12 20.488 2.041 0.465 0.923 1.000 0.818 CB 1.451 11 residues pruned to eliminate duplicates U: 12 22.002 1.975 0.807 0.856 0.909 0.818 CB 1.508 12 residues pruned to eliminate duplicates V: 15 18.894 1.852 0.644 0.799 0.929 0.571 CB 1.375 13 residues pruned to eliminate duplicates W: 7 3.476 1.963 -0.204 0.507 1.000 0.500 CB 0.902 X: 10 7.965 1.963 0.325 0.382 1.000 0.556 CB 1.157 Y: 18 13.591 1.791 0.711 0.414 0.941 0.588 CB 1.251 11 residues pruned to eliminate duplicates Z: 6 2.468 2.057 -0.079 0.325 0.400 0.400 CA 1.766 6 residues pruned to eliminate duplicates Z: 7 5.729 1.826 0.238 0.422 1.000 0.500 O 1.122 Z: 9 5.043 1.843 0.114 0.454 0.875 0.500 CB 1.040 Z: 14 20.724 2.008 0.728 0.903 0.923 0.692 CB 1.280 23 residues pruned to eliminate duplicates Z: 9 8.957 1.823 0.427 0.435 0.875 0.750 N 1.488 6 residues pruned to eliminate duplicates Z: 19 30.108 2.319 0.203 0.906 0.944 0.944 CB 1.917 19 residues pruned to eliminate duplicates Z: 11 18.152 2.163 0.604 0.815 0.800 0.500 CB 1.572 11 residues pruned to eliminate duplicates Z: 18 7.235 1.874 0.036 0.368 0.941 0.294 CB 1.107 Z: 10 17.774 1.897 0.682 0.898 1.000 0.889 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 8.671 1.772 0.562 0.620 0.778 0.444 CB 1.199 Z: 14 22.340 1.932 0.774 0.876 0.923 0.692 N 1.423 15 residues pruned to eliminate duplicates Z: 8 6.705 1.701 0.318 0.296 1.000 0.571 C 1.421 Z: 8 4.902 1.697 0.152 0.413 0.714 0.429 CB 1.453 8 residues pruned to eliminate duplicates Z: 10 15.848 1.763 0.584 0.921 1.000 1.000 O 1.331 Z: 10 12.987 1.870 0.744 0.650 1.000 0.556 CB 1.154 7 residues pruned to eliminate duplicates 6 1.586 1.724 0.129 0.308 0.600 0.400 CB 0.752 ? Z: 9 3.679 1.861 0.135 0.281 0.750 0.500 CB 1.052 Z: 6 4.833 1.781 0.234 0.567 1.000 0.400 CB 0.922 Z: 26 11.625 1.819 0.327 0.355 0.880 0.440 CB 1.281 18 residues pruned to eliminate duplicates Z: 12 18.359 2.113 0.438 0.833 0.909 0.727 N 1.503 12 residues pruned to eliminate duplicates Z: 20 35.496 2.216 0.553 0.820 0.947 0.737 CB 1.891 20 residues pruned to eliminate duplicates Z: 21 36.619 2.302 0.519 0.892 0.950 0.900 CB 1.771 21 residues pruned to eliminate duplicates Z: 9 5.986 1.608 0.668 0.504 0.750 0.500 CB 1.049 Z: 19 25.339 2.098 0.790 0.827 0.889 0.444 CB 1.348 19 residues pruned to eliminate duplicates Z: 7 5.341 1.631 0.832 0.530 0.667 0.667 O 1.063 7 residues pruned to eliminate duplicates Z: 21 26.468 2.177 0.361 0.799 1.000 0.700 CB 1.538 21 residues pruned to eliminate duplicates Z: 11 5.858 1.838 -0.021 0.767 1.000 0.800 CB 0.812 4 residues pruned to eliminate duplicates Z: 12 19.871 2.073 0.711 0.897 0.818 0.818 CB 1.478 12 residues pruned to eliminate duplicates Z: 22 18.840 2.117 0.250 0.458 1.000 0.667 CB 1.623 24 residues pruned to eliminate duplicates Z: 6 6.151 1.924 0.247 0.657 0.800 0.400 CB 1.238 Z: 7 4.792 2.104 0.472 0.830 1.000 0.833 CB 0.475 7 residues pruned to eliminate duplicates Z: 13 18.647 1.905 0.712 0.896 1.000 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 9 7.157 2.040 0.502 0.375 0.875 0.500 CB 1.079 9 residues pruned to eliminate duplicates Z: 8 6.306 2.114 0.307 0.808 1.000 0.714 CB 0.659 6 residues pruned to eliminate duplicates Z: 21 32.914 2.055 0.810 0.885 1.000 0.800 CB 1.429 20 residues pruned to eliminate duplicates Z: 16 10.361 1.849 0.451 0.731 0.800 0.533 CB 1.012 16 residues pruned to eliminate duplicates Z: 12 7.168 1.797 0.262 0.399 0.909 0.455 CB 1.166 12 residues pruned to eliminate duplicates Z: 10 29.159 2.297 0.981 0.894 0.889 0.778 CB 1.724 10 residues pruned to eliminate duplicates Z: 8 6.580 1.794 0.131 0.579 0.857 0.429 N 1.325 Z: 9 15.200 2.104 0.564 0.865 1.000 0.875 CB 1.197 Z: 6 6.815 2.038 0.339 0.798 1.000 0.600 CB 0.861 Z: 6 4.325 1.747 -0.085 0.656 0.800 0.800 O 1.308 Z: 11 11.847 2.030 0.445 0.827 0.900 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 9 7.106 1.743 0.565 0.767 0.750 0.750 CB 0.969 9 residues pruned to eliminate duplicates Z: 11 9.357 2.005 0.152 0.536 1.000 0.700 CB 1.237 7 residues pruned to eliminate duplicates Z: 6 3.516 1.543 0.312 0.497 0.800 0.400 CB 0.973 Z: 8 14.213 2.181 0.393 0.813 1.000 0.571 CB 1.347 8 residues pruned to eliminate duplicates Z: 6 5.678 1.997 0.230 0.856 1.000 1.000 CB 0.763 Z: 11 9.068 2.005 0.643 0.373 0.800 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 16 14.283 2.073 0.234 0.511 0.933 0.733 CB 1.528 16 residues pruned to eliminate duplicates Z: 14 8.668 1.780 0.467 0.684 0.846 0.692 CB 0.919 Z: 8 5.274 2.059 0.663 0.703 0.714 0.571 CB 0.678 5 residues pruned to eliminate duplicates Z: 7 4.161 1.619 0.208 0.679 0.833 0.333 CB 0.884 8 residues pruned to eliminate duplicates Z: 9 18.033 2.105 0.670 0.851 1.000 0.750 CB 1.343 9 residues pruned to eliminate duplicates Z: 21 33.494 2.184 0.377 0.842 1.000 0.800 N 1.855 21 residues pruned to eliminate duplicates Z: 19 17.613 1.803 0.567 0.849 1.000 0.889 CB 1.090 10 residues pruned to eliminate duplicates Z: 9 5.415 1.812 0.242 0.450 0.875 0.625 CB 1.023 Z: 12 5.790 1.819 0.164 0.846 0.818 0.727 CB 0.749 12 residues pruned to eliminate duplicates Z: 20 36.598 2.269 0.571 0.815 0.947 0.632 CB 1.891 20 residues pruned to eliminate duplicates Z: 13 5.795 1.510 0.205 0.493 0.917 0.583 N 1.010 Z: 6 3.987 1.743 0.222 0.507 0.800 0.400 CB 1.039 Z: 6 4.458 1.832 0.618 0.824 1.000 0.600 CB 0.508 Z: 6 7.398 2.028 0.288 0.479 1.000 0.600 CB 1.294 Z: 8 4.841 2.030 0.094 0.405 1.000 0.857 CB 0.910 8 residues pruned to eliminate duplicates Z: 8 3.788 1.592 0.377 0.364 0.857 0.571 CB 0.882 Z: 12 13.121 1.963 0.786 0.680 1.000 0.545 CB 0.957 12 residues pruned to eliminate duplicates Z: 6 3.480 1.632 0.313 0.719 0.800 0.600 CB 0.745 Z: 6 10.396 2.137 0.241 0.864 1.000 0.600 CB 1.285 12 residues pruned to eliminate duplicates Z: 6 2.904 1.867 0.652 0.370 0.400 0.400 CB 1.210 6 residues pruned to eliminate duplicates Z: 6 2.486 1.566 0.523 0.488 0.600 0.400 CB 0.787 Z: 6 3.908 1.704 0.409 0.415 1.000 0.800 CB 0.795 Z: 15 13.237 1.758 0.588 0.820 0.929 0.857 CB 1.034 15 residues pruned to eliminate duplicates Z: 6 2.785 1.673 -0.242 0.579 1.000 0.600 CB 0.911 6 residues pruned to eliminate duplicates Z: 6 4.637 1.891 0.367 0.460 0.800 0.800 CB 1.045 Z: 8 8.428 2.074 0.052 0.469 1.000 0.571 CB 1.506 8 residues pruned to eliminate duplicates Z: 6 2.833 1.626 0.371 0.299 0.600 0.400 CB 1.185 Z: 7 6.218 1.639 1.004 0.330 0.667 0.333 CB 1.396 Z: 7 2.678 1.413 0.482 0.248 0.667 0.333 CB 1.047 Z: 6 3.498 1.932 0.342 0.338 0.600 0.600 CB 1.200 Z: 9 4.813 1.991 0.476 0.281 0.750 0.500 CB 0.988 Z: 8 9.559 2.003 0.245 0.531 0.857 0.571 N 1.639 9 residues pruned to eliminate duplicates Z: 6 9.912 1.695 0.364 0.845 1.000 1.000 O 1.426 4 residues pruned to eliminate duplicates Z: 9 12.528 1.989 0.642 0.885 1.000 0.750 CB 0.979 Z: 6 8.731 1.735 0.337 0.847 1.000 1.000 N 1.250 Z: 7 3.668 1.576 0.072 0.562 0.833 0.667 CB 1.002 6 residues pruned to eliminate duplicates Z: 9 4.420 2.127 0.480 0.588 0.875 0.750 CB 0.521 9 residues pruned to eliminate duplicates Z: 6 2.954 1.532 0.204 0.394 0.800 0.600 N 1.001 Z: 8 8.110 1.715 0.358 0.631 1.000 0.714 CB 1.163 Z: 7 10.935 1.995 0.268 0.740 1.000 0.833 CB 1.423 Z: 9 7.836 1.616 0.814 0.888 0.875 0.625 CB 0.778 9 residues pruned to eliminate duplicates 6 1.246 1.105 -0.061 0.366 1.000 0.200 N 0.620 ? Z: 8 6.806 2.036 0.223 0.447 0.857 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 12 10.949 2.013 0.243 0.777 0.818 0.455 CB 1.262 20 residues pruned to eliminate duplicates Z: 10 18.177 1.792 0.900 0.903 1.000 0.889 CB 1.268 10 residues pruned to eliminate duplicates Z: 10 5.800 1.819 0.099 0.369 0.889 0.222 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 5.279 1.946 0.393 0.299 0.667 0.500 CB 1.493 7 residues pruned to eliminate duplicates Z: 6 3.682 1.648 0.121 0.591 0.800 0.600 CB 1.021 Z: 6 2.945 1.540 -0.092 0.382 1.000 0.400 N 1.068 Z: 6 11.707 1.842 0.717 0.621 1.000 0.800 CB 1.476 Z: 16 16.510 2.168 0.555 0.438 0.867 0.467 CB 1.555 14 residues pruned to eliminate duplicates Z: 17 8.839 1.781 0.427 0.315 0.938 0.562 CB 1.138 18 residues pruned to eliminate duplicates Z: 6 2.901 1.488 0.250 0.295 0.800 0.200 CB 1.096 Z: 11 4.279 1.476 0.289 0.300 0.700 0.300 CB 1.270 Z: 19 39.697 2.326 0.771 0.865 0.944 0.611 CB 1.761 19 residues pruned to eliminate duplicates Z: 10 4.120 1.602 0.215 0.284 0.889 0.333 CB 1.012 9 residues pruned to eliminate duplicates Z: 11 3.002 1.825 0.247 0.542 0.800 0.600 CB 0.500 Z: 6 3.190 1.188 0.400 0.519 1.000 0.800 CB 0.842 Z: 12 7.857 1.783 0.561 0.829 1.000 0.909 CB 0.640 6 residues pruned to eliminate duplicates Z: 8 2.742 1.718 0.104 0.103 0.714 0.429 CB 1.269 Z: 6 3.403 1.387 0.045 0.840 1.000 1.000 CB 0.784 Z: 9 6.734 1.769 0.810 0.340 1.000 0.500 CB 0.885 Z: 6 4.932 1.755 0.251 0.519 0.800 0.400 CB 1.233 6 1.775 1.411 0.314 0.246 0.600 0.400 N 0.957 ? 6 1.776 1.436 0.568 0.294 0.400 0.400 CB 1.111 ? Z: 9 8.363 1.837 0.007 0.540 1.000 0.500 CB 1.537 7 residues pruned to eliminate duplicates Z: 6 3.263 1.550 0.361 0.490 0.800 0.800 CB 0.874 Z: 6 5.881 1.394 0.831 0.560 1.000 1.000 C 0.972 Z: 6 3.822 1.815 -0.240 0.663 0.800 0.800 CB 1.333 6 residues pruned to eliminate duplicates Z: 9 3.199 1.788 0.619 0.284 0.500 0.000 N 0.997 Z: 7 3.803 1.573 0.068 0.476 1.000 0.667 N 0.947 Z: 6 2.854 1.427 0.597 0.298 0.800 0.600 CB 0.878 Z: 14 5.507 1.923 0.178 0.365 0.923 0.615 CB 0.844 14 residues pruned to eliminate duplicates Z: 14 13.957 2.107 0.884 0.366 0.769 0.462 CB 1.464 31 residues pruned to eliminate duplicates Z: 14 3.525 1.564 -0.072 0.286 0.846 0.538 CB 1.014 18 residues pruned to eliminate duplicates Z: 14 4.560 1.662 0.530 0.269 0.846 0.308 CB 0.764 Z: 6 2.836 1.474 0.697 0.297 0.600 0.400 CB 1.061 Z: 6 3.021 1.213 0.278 0.488 1.000 0.600 CB 0.883 Z: 7 6.563 1.882 0.061 0.775 1.000 0.833 CB 1.053 7 residues pruned to eliminate duplicates Z: 10 7.727 1.635 1.169 0.440 0.778 0.667 CB 0.994 5 residues pruned to eliminate duplicates Z: 10 4.387 1.482 0.579 0.319 0.667 0.333 CB 1.145 10 residues pruned to eliminate duplicates 7 1.879 1.739 -0.060 0.083 0.667 0.167 CB 1.206 ? Z: 15 8.140 1.965 0.320 0.422 0.714 0.429 CB 1.274 15 residues pruned to eliminate duplicates Z: 7 4.818 1.247 0.767 0.844 1.000 0.667 CB 0.664 Z: 9 3.555 1.747 0.287 0.321 0.750 0.500 CB 0.908 7 1.897 1.266 0.178 0.320 0.667 0.333 CA 0.950 ? Z: 7 4.206 1.447 0.272 0.396 0.833 0.500 CB 1.249 Z: 11 7.679 1.851 0.154 0.819 0.900 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 12 4.007 1.533 0.542 0.325 0.636 0.545 CB 0.974 Z: 7 2.004 1.421 0.443 0.396 0.667 0.500 CB 0.668 Z: 9 9.044 1.988 0.398 0.437 1.000 0.875 CB 1.229 Z: 6 2.802 1.593 0.555 0.305 0.600 0.400 C 1.047 Z: 8 2.954 1.311 0.341 0.367 1.000 0.429 CB 0.733 Z: 7 4.921 1.549 0.639 0.489 0.667 0.500 C 1.200 Z: 8 5.123 1.845 -0.027 0.499 0.857 0.857 CB 1.260 8 residues pruned to eliminate duplicates Z: 6 2.667 1.069 0.443 0.449 1.000 0.600 C 0.815 Z: 11 5.027 1.561 0.322 0.356 0.800 0.400 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 5.590 1.612 0.662 0.417 0.800 0.200 CB 1.272 Z: 10 4.783 1.401 0.380 0.487 0.778 0.667 N 1.075 Z: 8 2.727 1.485 0.158 0.464 0.857 0.571 CB 0.726 Z: 6 2.603 1.357 0.593 0.334 0.600 0.400 N 1.077 Z: 7 2.314 1.623 0.237 0.269 0.667 0.333 N 0.918 7 residues pruned to eliminate duplicates Z: 9 3.526 1.386 0.507 0.303 0.625 0.375 CA 1.190 Z: 6 4.236 1.433 0.444 0.561 0.800 0.600 O 1.078 Z: 12 15.023 1.915 0.665 0.853 1.000 0.818 CB 1.050 12 residues pruned to eliminate duplicates 6 1.759 1.186 0.681 0.300 0.600 0.400 CB 0.822 ? Z: 15 15.607 1.792 0.599 0.762 0.929 0.714 CB 1.242 17 residues pruned to eliminate duplicates Z: 8 7.496 1.562 0.603 0.826 0.857 0.857 CB 0.996 6 1.712 1.736 0.031 0.303 0.800 0.400 CB 0.666 ? Z: 6 6.046 1.690 0.341 0.740 1.000 0.600 CB 0.962 5 residues pruned to eliminate duplicates Z: 20 12.895 1.875 0.560 0.544 0.789 0.263 CB 1.228 20 residues pruned to eliminate duplicates Z: 11 4.651 1.525 0.376 0.465 0.900 0.300 CB 0.807 Z: 6 4.896 1.855 0.207 0.383 0.800 0.400 N 1.384 7 residues pruned to eliminate duplicates Z: 17 21.700 2.000 0.532 0.917 1.000 0.938 CB 1.250 16 residues pruned to eliminate duplicates Z: 7 2.758 1.536 0.737 0.241 0.667 0.333 N 0.855 Z: 10 2.397 1.382 0.666 0.245 0.556 0.333 CB 0.838 Z: 7 12.655 1.982 0.785 0.811 1.000 1.000 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 3.628 1.271 0.587 0.544 0.800 0.600 CB 0.963 Z: 10 5.282 1.625 -0.056 0.561 0.889 0.556 CB 1.217 10 residues pruned to eliminate duplicates 6 0.501 1.175 0.214 0.290 0.800 0.600 CB 0.249 ? Using tripeptides from previous cycle as seeds Z: 6 8.242 1.864 0.561 0.538 1.000 0.400 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 4.933 1.517 0.495 0.418 0.833 0.333 O 1.161 6 residues pruned to eliminate duplicates Z: 8 4.569 1.111 0.604 0.693 1.000 0.429 CB 0.813 7 1.316 1.861 0.146 0.249 0.333 0.000 CB 1.009 ? Z: 7 5.673 1.910 0.142 0.516 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 2.480 1.231 0.405 0.266 0.800 0.400 CA 1.046 Z: 7 4.254 1.499 0.299 0.337 0.833 0.500 CA 1.279 6 residues pruned to eliminate duplicates Z: 7 5.082 1.434 0.210 0.533 1.000 0.667 CB 1.158 Z: 7 5.256 1.491 0.389 0.458 1.000 0.500 O 1.082 Z: 7 4.226 1.107 0.637 0.690 0.833 0.167 N 0.960 Z: 6 3.472 1.550 0.165 0.347 0.800 0.600 CA 1.268 6 residues pruned to eliminate duplicates Z: 9 5.033 1.777 0.368 0.300 0.625 0.250 N 1.464 9 residues pruned to eliminate duplicates Z: 7 7.215 1.832 0.476 0.476 0.833 0.500 N 1.340 7 residues pruned to eliminate duplicates Z: 9 6.027 1.696 0.400 0.411 0.750 0.375 CB 1.314 8 residues pruned to eliminate duplicates Z: 6 3.169 1.453 0.212 0.460 1.000 0.800 N 0.838 Z: 7 3.641 1.576 0.282 0.610 0.833 0.167 CB 0.795 5 residues pruned to eliminate duplicates Z: 10 5.050 1.541 0.356 0.640 1.000 0.333 CB 0.706 8 residues pruned to eliminate duplicates Z: 6 2.548 1.610 0.255 0.541 0.800 0.400 CB 0.677 6 residues pruned to eliminate duplicates Z: 6 3.883 1.610 -0.041 0.644 0.800 0.200 CA 1.229 6 residues pruned to eliminate duplicates Z: 6 7.177 1.817 0.147 0.636 1.000 0.400 CB 1.355 6 residues pruned to eliminate duplicates Z: 7 4.701 1.522 0.475 0.509 0.833 0.667 N 1.017 7 residues pruned to eliminate duplicates Z: 7 5.297 1.734 0.283 0.523 0.833 0.833 CB 1.140 7 residues pruned to eliminate duplicates Z: 9 11.119 1.954 0.197 0.491 1.000 0.750 N 1.697 9 residues pruned to eliminate duplicates Z: 6 3.592 1.810 0.260 0.317 0.800 0.600 N 1.077 Z: 6 4.478 1.800 0.365 0.244 0.800 0.600 CB 1.369 Z: 6 6.327 1.590 0.490 0.396 1.000 0.800 CA 1.333 5 residues pruned to eliminate duplicates Z: 6 3.145 1.444 0.296 0.419 0.800 0.400 N 1.022 Z: 6 2.552 1.454 0.182 0.338 1.000 0.200 N 0.793 6 residues pruned to eliminate duplicates Z: 6 6.250 1.777 0.534 0.469 0.800 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 6 3.352 1.683 0.335 0.525 0.800 0.400 CB 0.814 6 residues pruned to eliminate duplicates Z: 21 7.919 1.872 0.442 0.333 0.700 0.400 CB 1.125 21 residues pruned to eliminate duplicates Z: 24 12.609 2.008 0.588 0.389 0.696 0.348 CB 1.333 34 residues pruned to eliminate duplicates Z: 6 3.599 1.860 0.626 0.200 0.800 0.400 CB 0.950 6 residues pruned to eliminate duplicates Z: 13 15.775 2.222 0.694 0.456 0.833 0.417 CB 1.518 13 residues pruned to eliminate duplicates Z: 14 11.296 2.197 0.490 0.359 0.769 0.385 CB 1.448 14 residues pruned to eliminate duplicates Z: 10 13.509 2.238 0.912 0.403 0.778 0.556 CB 1.498 10 residues pruned to eliminate duplicates Z: 10 10.201 2.080 0.685 0.242 0.778 0.556 CA 1.682 10 residues pruned to eliminate duplicates Z: 15 14.408 2.072 0.473 0.437 0.857 0.500 CB 1.571 14 residues pruned to eliminate duplicates Z: 24 27.939 2.079 0.531 0.864 1.000 0.870 CB 1.342 23 residues pruned to eliminate duplicates Z: 13 21.513 2.010 0.897 0.806 0.750 0.667 CA 1.664 13 residues pruned to eliminate duplicates Z: 8 15.870 2.106 0.739 0.723 0.857 0.571 N 1.563 8 residues pruned to eliminate duplicates Z: 24 17.462 1.867 0.781 0.597 0.783 0.565 CB 1.275 24 residues pruned to eliminate duplicates Z: 13 17.883 2.104 0.927 0.675 0.750 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 15 17.057 2.128 0.707 0.645 0.786 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 16 21.691 2.097 1.143 0.626 0.733 0.400 CB 1.510 16 residues pruned to eliminate duplicates Z: 17 15.801 1.991 0.855 0.537 0.750 0.312 CB 1.375 17 residues pruned to eliminate duplicates Z: 21 26.716 2.196 0.955 0.711 0.900 0.550 CB 1.276 21 residues pruned to eliminate duplicates Z: 21 28.550 2.227 0.945 0.703 0.850 0.500 CB 1.441 21 residues pruned to eliminate duplicates Z: 20 30.458 2.263 0.883 0.744 0.947 0.421 CB 1.391 20 residues pruned to eliminate duplicates Z: 12 11.069 2.113 0.528 0.600 0.727 0.364 CB 1.292 12 residues pruned to eliminate duplicates Z: 18 16.580 2.147 0.831 0.595 0.765 0.294 CB 1.222 18 residues pruned to eliminate duplicates Z: 16 16.278 2.048 0.815 0.542 0.733 0.333 CB 1.481 16 residues pruned to eliminate duplicates Z: 18 21.816 2.194 0.907 0.625 0.824 0.412 CB 1.365 18 residues pruned to eliminate duplicates Z: 11 11.714 2.139 0.556 0.631 0.700 0.400 CB 1.406 11 residues pruned to eliminate duplicates Z: 20 14.402 2.001 0.501 0.638 0.842 0.632 CB 1.148 21 residues pruned to eliminate duplicates Z: 12 19.494 1.995 0.657 0.817 1.000 0.727 CB 1.350 11 residues pruned to eliminate duplicates Z: 17 19.993 1.845 0.644 0.798 0.938 0.625 CB 1.354 17 residues pruned to eliminate duplicates Z: 22 27.216 2.186 0.551 0.878 0.905 0.762 CB 1.405 22 residues pruned to eliminate duplicates Z: 14 11.414 2.034 0.560 0.638 0.615 0.462 CB 1.425 14 residues pruned to eliminate duplicates Z: 11 6.652 1.759 0.322 0.313 0.900 0.600 CB 1.236 10 residues pruned to eliminate duplicates Z: 6 3.854 1.794 -0.120 0.382 0.800 0.600 CB 1.546 6 residues pruned to eliminate duplicates Z: 16 7.517 1.742 0.190 0.351 0.933 0.467 CB 1.179 8 residues pruned to eliminate duplicates Z: 9 5.015 1.555 0.127 0.472 0.875 0.375 CB 1.189 9 residues pruned to eliminate duplicates Z: 8 5.202 1.701 0.007 0.486 0.857 0.571 CB 1.358 8 residues pruned to eliminate duplicates Z: 9 4.360 1.424 0.200 0.327 1.000 0.125 N 1.090 9 residues pruned to eliminate duplicates Z: 10 5.024 1.636 0.238 0.315 0.778 0.333 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 5.786 1.815 0.308 0.354 0.750 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 15 6.989 1.724 0.242 0.256 0.857 0.429 CB 1.346 13 residues pruned to eliminate duplicates Z: 6 6.982 1.741 0.308 0.817 0.800 0.800 N 1.302 6 residues pruned to eliminate duplicates Z: 7 8.382 1.682 0.316 0.773 1.000 0.500 N 1.214 6 residues pruned to eliminate duplicates Z: 6 10.093 1.752 0.629 0.848 1.000 0.800 N 1.173 6 residues pruned to eliminate duplicates Z: 7 8.365 1.666 0.486 0.732 1.000 0.500 N 1.119 Z: 7 11.108 2.170 0.242 0.869 1.000 1.000 CB 1.230 7 residues pruned to eliminate duplicates Z: 8 13.758 1.998 0.666 0.777 1.000 0.857 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 11.535 2.145 0.407 0.776 0.857 0.429 CB 1.321 8 residues pruned to eliminate duplicates Z: 8 16.105 2.069 0.933 0.809 1.000 1.000 CB 1.163 8 residues pruned to eliminate duplicates Z: 9 15.111 2.036 0.756 0.826 0.875 0.750 CB 1.288 9 residues pruned to eliminate duplicates Z: 9 19.031 1.910 0.913 0.857 1.000 1.000 CB 1.357 10 residues pruned to eliminate duplicates Z: 6 4.554 1.595 -0.007 0.460 1.000 0.800 CA 1.340 Z: 6 2.414 1.576 -0.161 0.290 1.000 0.600 CB 1.033 6 residues pruned to eliminate duplicates Z: 7 5.856 1.791 0.123 0.530 1.000 0.667 CA 1.154 7 residues pruned to eliminate duplicates Z: 6 6.446 1.883 -0.006 0.589 1.000 0.400 CB 1.415 6 residues pruned to eliminate duplicates Z: 19 8.794 1.905 0.150 0.391 0.889 0.389 CB 1.195 19 residues pruned to eliminate duplicates Z: 7 3.616 1.751 0.115 0.342 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 5.125 1.821 0.148 0.526 0.833 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 5.388 1.779 -0.012 0.514 1.000 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 11 7.089 2.084 0.136 0.308 0.900 0.300 CB 1.302 11 residues pruned to eliminate duplicates Z: 13 8.677 2.036 0.167 0.324 0.917 0.500 CB 1.396 13 residues pruned to eliminate duplicates Z: 19 7.825 1.925 0.259 0.306 0.833 0.444 CB 1.133 19 residues pruned to eliminate duplicates Z: 22 9.779 1.934 0.207 0.370 0.905 0.429 CB 1.161 22 residues pruned to eliminate duplicates Z: 10 8.599 2.110 0.283 0.415 0.889 0.556 CB 1.302 10 residues pruned to eliminate duplicates Z: 9 5.796 2.200 -0.062 0.398 0.875 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 7.580 2.159 0.112 0.404 0.857 0.429 CB 1.540 8 residues pruned to eliminate duplicates Z: 12 9.555 2.119 0.326 0.357 0.909 0.455 CB 1.315 12 residues pruned to eliminate duplicates Z: 12 10.722 2.090 0.369 0.348 0.909 0.455 CB 1.466 11 residues pruned to eliminate duplicates Z: 8 2.146 1.238 0.696 0.231 0.571 0.286 N 0.925 6 residues pruned to eliminate duplicates Z: 6 3.694 1.548 0.709 0.241 0.800 0.200 CA 1.054 Z: 6 9.397 2.160 0.568 0.353 0.800 0.800 CB 1.818 Z: 23 35.834 2.289 0.462 0.781 1.000 0.818 CB 1.782 23 residues pruned to eliminate duplicates Z: 17 8.987 2.026 0.176 0.357 0.875 0.438 CB 1.257 17 residues pruned to eliminate duplicates Z: 20 25.788 2.217 0.420 0.618 0.947 0.579 N 1.775 20 residues pruned to eliminate duplicates Z: 26 22.000 2.188 0.353 0.513 0.920 0.600 CB 1.595 26 residues pruned to eliminate duplicates Z: 26 17.561 2.152 0.445 0.436 0.880 0.400 CB 1.371 26 residues pruned to eliminate duplicates Z: 15 17.970 2.235 0.272 0.567 0.929 0.571 CB 1.705 15 residues pruned to eliminate duplicates Z: 16 19.692 2.223 0.296 0.619 0.933 0.600 CB 1.689 16 residues pruned to eliminate duplicates Z: 18 23.333 2.234 0.568 0.626 0.882 0.529 CB 1.626 18 residues pruned to eliminate duplicates Z: 21 20.750 2.192 0.337 0.558 0.900 0.550 CB 1.664 21 residues pruned to eliminate duplicates Z: 18 29.005 2.312 0.627 0.686 0.882 0.647 N 1.787 18 residues pruned to eliminate duplicates Z: 16 26.606 2.334 0.445 0.646 0.933 0.733 CB 1.905 16 residues pruned to eliminate duplicates Z: 23 20.864 2.247 0.367 0.514 0.864 0.591 CB 1.653 23 residues pruned to eliminate duplicates Z: 21 41.646 2.348 0.610 0.815 1.000 0.900 CB 1.874 21 residues pruned to eliminate duplicates Z: 19 15.097 2.128 0.460 0.452 0.833 0.500 CB 1.445 19 residues pruned to eliminate duplicates Z: 23 20.828 2.127 0.382 0.542 0.864 0.591 N 1.678 23 residues pruned to eliminate duplicates Z: 17 25.109 2.277 0.509 0.647 0.875 0.562 CB 1.820 17 residues pruned to eliminate duplicates Z: 18 28.624 2.356 0.450 0.726 0.941 0.647 N 1.761 18 residues pruned to eliminate duplicates Z: 20 25.921 2.322 0.293 0.650 0.947 0.737 CB 1.818 20 residues pruned to eliminate duplicates Z: 12 14.802 1.927 0.809 0.673 0.818 0.727 CB 1.335 12 residues pruned to eliminate duplicates Z: 21 26.017 2.137 0.508 0.676 0.950 0.650 CB 1.616 21 residues pruned to eliminate duplicates Z: 13 10.458 1.842 0.661 0.452 0.750 0.250 CB 1.382 13 residues pruned to eliminate duplicates Z: 6 6.668 2.043 0.534 0.472 0.800 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 8 10.260 1.867 0.604 0.769 1.000 0.857 N 1.021 8 residues pruned to eliminate duplicates Z: 7 9.648 1.813 0.932 0.567 0.833 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 10 10.780 1.797 0.659 0.460 0.889 0.444 O 1.413 10 residues pruned to eliminate duplicates Z: 11 14.213 1.922 0.613 0.771 0.900 0.600 CB 1.267 14 residues pruned to eliminate duplicates Z: 16 13.373 1.901 0.426 0.739 0.867 0.533 CB 1.186 16 residues pruned to eliminate duplicates Z: 14 12.823 1.939 0.756 0.554 0.846 0.462 CB 1.172 12 residues pruned to eliminate duplicates Z: 12 8.264 1.741 0.234 0.765 0.909 0.545 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 12.853 1.909 0.598 0.869 1.000 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 17 13.718 1.897 0.244 0.873 0.938 0.812 CB 1.129 17 residues pruned to eliminate duplicates Z: 10 6.390 1.831 0.117 0.858 1.000 0.556 CB 0.767 10 residues pruned to eliminate duplicates Z: 10 10.108 1.893 0.349 0.803 1.000 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 13 11.312 1.877 0.414 0.749 0.917 0.333 CB 1.074 13 residues pruned to eliminate duplicates Z: 12 12.586 1.908 0.680 0.841 1.000 0.545 CB 0.883 12 residues pruned to eliminate duplicates Z: 6 2.947 1.707 0.394 0.330 0.600 0.400 N 1.111 Z: 8 14.778 2.021 0.265 0.772 1.000 1.000 N 1.718 Z: 9 16.655 1.920 0.436 0.860 1.000 0.875 N 1.571 17 residues pruned to eliminate duplicates Z: 7 8.358 1.953 0.414 0.624 0.667 0.667 N 1.648 Z: 8 18.238 2.048 0.447 0.864 1.000 0.714 N 1.705 8 residues pruned to eliminate duplicates Z: 9 11.785 1.980 0.273 0.762 0.875 0.750 CB 1.497 16 residues pruned to eliminate duplicates Z: 9 16.785 1.890 0.534 0.891 1.000 0.875 CB 1.472 9 residues pruned to eliminate duplicates Z: 11 22.097 1.980 0.964 0.635 0.900 0.500 N 1.760 10 residues pruned to eliminate duplicates Z: 6 4.773 1.483 0.599 0.414 1.000 0.800 CB 0.985 Z: 18 21.323 1.966 0.649 0.771 0.941 0.824 CB 1.333 17 residues pruned to eliminate duplicates Z: 20 20.754 1.821 0.536 0.776 0.947 0.684 CB 1.408 18 residues pruned to eliminate duplicates Z: 17 17.379 1.873 0.490 0.855 1.000 0.812 CB 1.149 17 residues pruned to eliminate duplicates Z: 21 16.547 1.961 0.453 0.596 0.900 0.550 CB 1.316 31 residues pruned to eliminate duplicates Z: 16 20.629 1.956 0.529 0.844 0.933 0.733 CB 1.421 16 residues pruned to eliminate duplicates Z: 12 13.554 1.786 0.592 0.584 0.909 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 25 15.604 1.874 0.562 0.466 0.833 0.583 CB 1.353 25 residues pruned to eliminate duplicates Z: 7 6.517 2.046 0.076 0.567 0.833 0.667 CB 1.359 7 residues pruned to eliminate duplicates Z: 8 10.208 1.930 0.366 0.808 0.857 0.429 N 1.306 8 residues pruned to eliminate duplicates Z: 22 9.084 1.881 0.299 0.436 0.762 0.524 CB 1.138 22 residues pruned to eliminate duplicates Z: 12 15.090 1.930 0.574 0.797 1.000 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 24 15.871 2.012 0.423 0.546 0.870 0.565 CB 1.271 24 residues pruned to eliminate duplicates Z: 23 12.046 1.952 0.334 0.476 0.818 0.500 CB 1.236 23 residues pruned to eliminate duplicates Z: 14 17.462 1.946 0.806 0.753 0.846 0.846 CB 1.300 14 residues pruned to eliminate duplicates Z: 15 16.205 1.911 0.832 0.699 0.857 0.714 CB 1.204 16 residues pruned to eliminate duplicates Z: 13 15.061 1.893 0.630 0.766 1.000 0.583 CB 1.113 13 residues pruned to eliminate duplicates Z: 14 13.582 1.792 0.674 0.685 0.923 0.615 CB 1.148 14 residues pruned to eliminate duplicates Z: 10 13.266 1.914 0.679 0.775 0.889 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 10.647 1.811 0.518 0.692 1.000 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 11 15.985 2.017 0.743 0.663 1.000 0.700 CB 1.236 11 residues pruned to eliminate duplicates Z: 24 13.044 1.936 0.516 0.555 0.783 0.609 CB 1.123 24 residues pruned to eliminate duplicates Z: 20 14.338 1.887 0.829 0.574 0.842 0.632 CB 1.054 9 residues pruned to eliminate duplicates Z: 8 24.244 2.253 1.085 0.827 1.000 0.571 CB 1.471 10 residues pruned to eliminate duplicates Z: 9 11.006 2.000 0.494 0.607 1.000 0.750 CB 1.177 6 residues pruned to eliminate duplicates Z: 11 11.346 1.964 0.475 0.622 0.900 0.400 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 11.352 1.870 0.213 0.710 0.917 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 15 6.347 1.790 0.121 0.444 0.857 0.429 CB 1.044 15 residues pruned to eliminate duplicates Z: 13 4.503 1.649 0.538 0.385 0.583 0.167 N 0.993 13 residues pruned to eliminate duplicates 346 residues left after pruning, divided into chains as follows: A: 30 B: 6 C: 6 D: 12 E: 6 F: 8 G: 7 H: 7 I: 6 J: 11 K: 6 L: 6 M: 8 N: 6 O: 6 P: 6 Q: 7 R: 10 S: 12 T: 24 U: 24 V: 20 W: 7 X: 9 Y: 24 Z: 16 Z: 8 Z: 26 Z: 12 Z: 10 CC for partial structure against native data = 17.99 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.546, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.632, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.680, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.662, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.659, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3443 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 690 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 38.469 2.175 0.659 0.842 0.952 0.762 CB 1.821 B: 9 10.960 1.889 0.230 0.797 0.875 0.625 CB 1.470 C: 24 11.885 2.035 0.279 0.401 0.783 0.565 CB 1.350 15 residues pruned to eliminate duplicates D: 14 24.132 1.941 0.687 0.896 1.000 0.923 CB 1.464 E: 14 34.065 2.291 0.853 0.874 0.923 0.846 CB 1.754 14 residues pruned to eliminate duplicates F: 22 24.098 2.248 0.413 0.600 0.905 0.810 CB 1.664 22 residues pruned to eliminate duplicates G: 9 8.169 1.818 0.357 0.391 0.875 0.375 O 1.501 H: 23 28.163 2.097 0.431 0.894 1.000 0.955 CB 1.435 13 residues pruned to eliminate duplicates I: 19 25.823 2.102 0.662 0.769 0.833 0.611 O 1.648 19 residues pruned to eliminate duplicates J: 13 24.464 2.254 0.645 0.816 0.917 0.500 CB 1.578 13 residues pruned to eliminate duplicates K: 15 25.150 2.199 0.528 0.775 1.000 0.857 CB 1.569 15 residues pruned to eliminate duplicates L: 10 5.709 1.747 0.202 0.405 0.778 0.333 CB 1.288 M: 9 13.429 1.930 0.259 0.842 1.000 0.875 CB 1.456 9 residues pruned to eliminate duplicates N: 10 9.934 2.021 0.187 0.488 0.889 0.778 CB 1.571 O: 9 15.034 1.857 0.552 0.867 1.000 0.750 CB 1.349 9 residues pruned to eliminate duplicates P: 7 7.766 1.862 0.305 0.455 0.833 0.500 C 1.640 7 residues pruned to eliminate duplicates Q: 8 7.127 1.884 0.417 0.272 0.857 0.714 O 1.525 8 residues pruned to eliminate duplicates R: 20 27.017 2.208 0.635 0.699 0.895 0.632 CB 1.600 20 residues pruned to eliminate duplicates S: 8 6.045 1.930 0.186 0.352 0.857 0.286 N 1.367 T: 16 21.896 1.987 0.734 0.764 1.000 0.933 CB 1.298 16 residues pruned to eliminate duplicates U: 9 8.248 1.825 0.642 0.490 1.000 0.750 CB 0.983 V: 15 11.170 2.088 0.344 0.471 0.857 0.571 CB 1.278 15 residues pruned to eliminate duplicates W: 21 32.430 2.161 0.429 0.853 0.950 0.750 CB 1.827 21 residues pruned to eliminate duplicates X: 8 9.444 2.015 0.275 0.464 1.000 0.857 CB 1.441 Y: 14 32.205 2.277 0.436 0.894 1.000 0.769 CB 1.959 14 residues pruned to eliminate duplicates Z: 7 6.664 1.816 0.548 0.428 0.667 0.500 CB 1.566 Z: 10 18.297 2.320 0.305 0.850 0.889 0.667 CB 1.679 10 residues pruned to eliminate duplicates Z: 8 10.945 1.820 0.490 0.816 0.857 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 24 19.074 1.860 0.550 0.746 0.913 0.652 CB 1.213 24 residues pruned to eliminate duplicates Z: 9 5.196 1.768 0.357 0.454 0.875 0.875 CB 0.917 9 residues pruned to eliminate duplicates Z: 14 35.258 2.313 0.634 0.845 1.000 0.769 CB 1.924 14 residues pruned to eliminate duplicates Z: 13 10.164 2.032 0.727 0.571 0.833 0.500 CB 0.937 13 residues pruned to eliminate duplicates Z: 8 18.562 2.322 0.983 0.837 0.857 0.571 CB 1.330 Z: 13 8.623 1.884 0.372 0.821 0.917 0.667 CB 0.796 Z: 29 16.464 2.032 0.406 0.404 0.786 0.464 CB 1.534 29 residues pruned to eliminate duplicates Z: 12 2.766 1.706 0.691 0.318 0.636 0.364 CB 0.556 8 residues pruned to eliminate duplicates Z: 24 33.613 2.030 0.712 0.885 1.000 0.913 CB 1.456 24 residues pruned to eliminate duplicates Z: 22 30.687 2.026 0.655 0.883 0.952 0.714 CB 1.517 22 residues pruned to eliminate duplicates Z: 10 5.976 1.677 0.302 0.402 0.889 0.444 CB 1.137 Z: 10 10.134 1.603 0.366 0.883 1.000 1.000 CB 1.115 Z: 10 8.416 2.089 0.513 0.410 0.778 0.444 CB 1.253 9 residues pruned to eliminate duplicates Z: 16 16.902 1.906 0.265 0.905 1.000 0.867 CB 1.288 Z: 8 4.422 1.823 0.072 0.640 0.857 0.714 CB 0.875 Z: 6 7.795 1.850 0.525 0.770 1.000 0.600 CB 0.974 6 residues pruned to eliminate duplicates Z: 8 5.764 1.772 0.096 0.870 1.000 0.857 CB 0.819 8 residues pruned to eliminate duplicates Z: 11 5.564 1.672 0.506 0.288 0.800 0.200 N 1.109 Z: 8 10.680 2.277 0.459 0.779 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 6 10.926 1.939 0.204 0.794 1.000 0.800 CB 1.617 Z: 12 12.424 1.868 0.737 0.832 1.000 0.818 CB 0.867 11 residues pruned to eliminate duplicates Z: 7 5.331 2.075 0.269 0.423 0.667 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 6 6.062 1.525 0.836 0.604 0.800 0.400 CB 1.096 Z: 10 3.100 1.700 -0.190 0.368 0.889 0.444 CB 0.972 Z: 11 3.819 1.940 0.185 0.649 0.700 0.500 CB 0.653 Z: 22 11.399 2.172 0.114 0.443 0.857 0.571 CB 1.272 22 residues pruned to eliminate duplicates Z: 7 3.919 1.618 0.212 0.293 0.833 0.333 CB 1.234 Z: 7 9.948 2.050 0.200 0.879 1.000 1.000 CB 1.197 Z: 17 12.572 1.849 0.289 0.834 0.938 0.812 CB 1.055 9 residues pruned to eliminate duplicates Z: 10 7.226 1.711 0.540 0.295 0.889 0.444 CB 1.295 Z: 7 5.114 1.803 0.041 0.818 0.833 0.667 CB 1.013 6 residues pruned to eliminate duplicates Z: 16 7.045 1.752 0.507 0.228 0.733 0.200 CB 1.291 Z: 7 9.141 1.915 0.549 0.746 1.000 0.667 CB 1.010 6 residues pruned to eliminate duplicates Z: 6 8.273 1.785 0.619 0.752 1.000 0.600 CB 1.022 6 residues pruned to eliminate duplicates Z: 6 6.163 1.776 0.433 0.530 0.800 0.400 CB 1.314 Z: 13 20.014 1.932 1.000 0.857 0.917 0.833 CB 1.202 13 residues pruned to eliminate duplicates Z: 14 15.293 1.959 0.401 0.863 1.000 0.769 CB 1.134 14 residues pruned to eliminate duplicates Z: 13 18.647 2.156 0.635 0.761 0.833 0.667 CB 1.453 13 residues pruned to eliminate duplicates Z: 14 9.402 1.868 0.446 0.464 0.846 0.615 CB 1.184 10 residues pruned to eliminate duplicates Z: 10 6.806 1.733 0.678 0.869 0.889 0.889 CB 0.641 10 residues pruned to eliminate duplicates Z: 8 4.182 1.639 0.820 0.263 0.714 0.286 N 0.972 Z: 6 8.138 1.869 0.409 0.759 1.000 0.600 N 1.098 Z: 9 4.829 1.642 0.417 0.233 0.875 0.500 N 1.144 Z: 7 2.975 1.804 -0.266 0.382 0.833 0.833 CB 1.248 4 residues pruned to eliminate duplicates Z: 9 5.967 1.881 0.769 0.420 0.875 0.500 CB 0.787 9 residues pruned to eliminate duplicates Z: 6 2.634 1.505 1.119 0.410 0.600 0.400 N 0.676 Z: 6 2.210 1.702 -0.072 0.350 0.800 0.400 CB 0.920 Z: 6 2.232 1.768 0.003 0.375 0.600 0.400 CB 1.072 6 1.498 1.056 1.032 0.322 0.800 0.400 N 0.475 ? Z: 23 20.725 1.840 0.519 0.817 0.909 0.636 CB 1.320 23 residues pruned to eliminate duplicates Z: 9 13.591 2.054 0.541 0.847 1.000 0.750 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 3.245 1.573 0.136 0.446 1.000 0.600 CA 0.859 Z: 7 3.509 1.770 0.102 0.508 0.833 0.333 CB 0.874 10 residues pruned to eliminate duplicates Z: 9 3.523 1.768 0.489 0.811 0.875 0.750 CB 0.413 Z: 14 6.266 1.503 0.619 0.831 0.769 0.692 CB 0.698 14 residues pruned to eliminate duplicates Z: 6 3.065 1.748 0.831 0.667 0.800 0.600 CB 0.459 Z: 25 28.717 2.012 0.472 0.858 1.000 0.875 CB 1.457 41 residues pruned to eliminate duplicates Z: 9 7.032 1.914 0.295 0.876 1.000 1.000 CB 0.729 8 residues pruned to eliminate duplicates Z: 12 18.084 2.016 0.561 0.726 1.000 0.727 CB 1.413 12 residues pruned to eliminate duplicates Z: 7 2.528 1.867 0.652 0.280 0.333 0.333 CB 1.288 Z: 6 4.059 1.626 0.267 0.413 0.800 0.400 N 1.206 Z: 6 3.151 1.807 0.217 0.866 1.000 0.800 CB 0.469 Z: 15 37.548 2.327 0.738 0.811 1.000 0.786 CB 1.892 15 residues pruned to eliminate duplicates Z: 9 2.521 1.532 0.374 0.280 0.875 0.375 CB 0.620 6 residues pruned to eliminate duplicates Z: 16 7.919 1.594 0.353 0.404 0.933 0.600 CB 1.123 16 residues pruned to eliminate duplicates Z: 6 2.939 1.720 0.169 0.297 0.600 0.400 CB 1.366 Z: 11 6.125 1.964 0.332 0.403 0.900 0.700 CB 0.911 11 residues pruned to eliminate duplicates Z: 12 11.593 1.933 0.508 0.707 0.818 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 6 2.088 1.725 0.800 0.100 0.600 0.200 CB 0.835 Z: 15 18.930 1.967 0.511 0.892 1.000 0.857 CB 1.223 18 residues pruned to eliminate duplicates Z: 6 3.327 1.531 0.151 0.495 1.000 0.600 CB 0.849 Z: 6 2.165 1.527 0.193 0.501 0.600 0.400 CB 0.885 Z: 6 12.629 2.010 0.889 0.844 1.000 1.000 CB 1.106 Z: 8 3.594 1.554 0.159 0.446 0.714 0.286 CB 1.116 Z: 6 4.593 1.232 0.659 0.807 0.800 0.800 N 0.961 Z: 9 5.682 1.895 0.565 0.303 0.750 0.250 CB 1.124 7 residues pruned to eliminate duplicates Z: 16 9.571 1.820 0.407 0.448 0.800 0.533 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 5.914 2.079 0.281 0.836 1.000 1.000 CB 0.678 7 residues pruned to eliminate duplicates Z: 14 27.310 2.153 0.678 0.810 0.923 0.462 CB 1.735 14 residues pruned to eliminate duplicates Z: 7 2.377 1.418 0.188 0.285 1.000 0.167 C 0.734 Z: 8 13.024 1.863 0.703 0.514 1.000 0.571 CB 1.530 11 residues pruned to eliminate duplicates Z: 13 3.190 1.572 0.015 0.217 0.917 0.583 CB 0.878 Z: 16 15.878 1.837 0.297 0.814 0.933 0.600 CB 1.402 15 residues pruned to eliminate duplicates Z: 12 15.292 1.849 0.250 0.846 1.000 0.818 CB 1.482 12 residues pruned to eliminate duplicates Z: 7 5.153 1.590 0.752 0.292 0.833 0.333 CB 1.144 Z: 8 10.433 1.768 0.764 0.477 0.857 0.714 CA 1.510 8 residues pruned to eliminate duplicates Z: 6 2.327 1.422 0.555 0.398 0.600 0.400 CB 0.873 Z: 23 34.030 2.095 0.609 0.872 1.000 0.864 CB 1.569 23 residues pruned to eliminate duplicates Z: 6 3.364 1.616 0.229 0.390 0.800 0.600 N 1.064 Z: 10 4.949 1.345 0.459 0.465 0.889 0.556 CB 0.980 Z: 7 5.525 1.792 0.752 0.437 1.000 0.667 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 7.738 1.650 1.059 0.864 1.000 0.857 CB 0.631 8 residues pruned to eliminate duplicates 6 1.331 1.186 0.656 0.261 0.800 0.600 CB 0.498 ? Z: 6 6.377 1.871 0.039 0.536 1.000 0.600 CA 1.416 6 0.990 1.546 0.126 0.297 0.800 0.600 CB 0.399 ? Z: 7 7.590 2.350 0.513 0.388 0.833 0.667 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 2.889 1.588 0.294 0.432 1.000 0.400 CB 0.675 Z: 7 5.041 1.878 0.128 0.448 0.667 0.500 CB 1.538 7 residues pruned to eliminate duplicates Z: 6 4.250 1.747 0.321 0.339 0.800 0.400 CB 1.226 6 residues pruned to eliminate duplicates Z: 8 3.012 1.325 0.527 0.333 0.714 0.286 CB 0.946 Z: 10 4.017 1.313 0.458 0.262 0.778 0.556 CB 1.179 Z: 17 11.206 1.835 -0.001 0.853 1.000 0.750 CB 1.129 17 residues pruned to eliminate duplicates Z: 6 9.277 1.697 0.305 0.835 1.000 0.800 O 1.403 5 residues pruned to eliminate duplicates Z: 14 10.046 1.990 0.477 0.551 0.769 0.615 CB 1.173 14 residues pruned to eliminate duplicates Z: 6 2.254 1.394 0.302 0.426 0.800 0.600 C 0.750 7 1.687 1.788 0.083 0.239 0.500 0.333 CB 0.962 ? Z: 7 6.894 1.779 0.628 0.788 0.833 0.667 CB 0.905 Z: 12 6.956 1.853 0.364 0.688 0.727 0.727 CB 0.961 12 residues pruned to eliminate duplicates Z: 7 4.073 1.858 0.318 0.324 0.833 0.833 CB 0.989 Z: 8 4.939 1.714 0.487 0.594 1.000 0.714 CB 0.670 8 residues pruned to eliminate duplicates Z: 18 21.874 1.916 0.614 0.816 1.000 0.706 CB 1.303 18 residues pruned to eliminate duplicates Z: 8 4.293 1.305 0.669 0.325 0.857 0.143 N 1.053 6 1.791 1.632 0.286 0.253 0.800 0.600 CB 0.634 ? Z: 6 6.477 1.689 0.105 0.681 1.000 0.800 CB 1.314 8 residues pruned to eliminate duplicates Z: 6 3.615 1.570 -0.128 0.822 1.000 0.800 CB 0.894 Z: 9 9.370 1.858 0.475 0.645 0.875 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 6 2.382 1.452 0.214 0.454 0.600 0.400 N 1.055 Z: 12 6.367 1.752 0.247 0.465 0.727 0.364 CB 1.252 13 residues pruned to eliminate duplicates Z: 6 5.060 1.834 0.277 0.353 0.800 0.400 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 4.105 1.444 0.216 0.564 1.000 0.600 CB 0.983 Z: 21 6.883 1.780 0.463 0.234 0.700 0.300 CB 1.151 21 residues pruned to eliminate duplicates Z: 8 4.113 1.451 0.459 0.166 1.000 0.571 N 1.103 Z: 6 3.215 1.224 -0.063 0.858 1.000 1.000 O 0.923 Z: 12 3.723 1.534 0.453 0.308 0.636 0.455 CB 0.979 6 residues pruned to eliminate duplicates Z: 8 12.268 1.916 0.518 0.772 1.000 0.857 CB 1.252 7 residues pruned to eliminate duplicates Z: 8 6.692 1.951 0.341 0.541 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 3.006 1.382 -0.035 0.606 1.000 0.800 O 0.912 Z: 17 13.801 1.814 0.818 0.362 0.750 0.562 N 1.619 17 residues pruned to eliminate duplicates Z: 16 15.981 1.806 0.304 0.892 1.000 0.867 CB 1.259 15 residues pruned to eliminate duplicates Z: 12 3.754 1.595 0.878 0.276 0.545 0.364 CB 0.892 Z: 6 7.840 2.102 0.267 0.653 0.800 0.800 CB 1.427 6 residues pruned to eliminate duplicates Z: 8 4.983 1.688 0.023 0.616 0.857 0.571 CB 1.141 Z: 7 3.840 1.640 0.932 0.380 0.667 0.667 CB 0.844 Z: 6 4.386 1.256 0.955 0.577 0.800 0.200 CA 0.928 Z: 9 4.680 1.403 0.440 0.407 0.875 0.250 CB 1.032 Z: 23 10.719 1.865 0.632 0.335 0.864 0.318 CB 1.042 13 residues pruned to eliminate duplicates Z: 8 3.678 1.694 0.037 0.381 0.857 0.429 CB 1.048 Z: 9 3.904 1.566 0.057 0.472 0.750 0.500 CB 1.144 Z: 6 4.894 1.476 0.311 0.496 1.000 0.400 CA 1.136 Z: 12 9.030 1.883 0.465 0.861 1.000 0.636 CB 0.725 6 residues pruned to eliminate duplicates Z: 6 3.570 1.879 -0.055 0.493 1.000 0.600 CB 0.906 Z: 7 3.133 1.251 0.389 0.876 1.000 0.833 CB 0.535 7 1.184 1.195 0.375 0.246 0.667 0.333 N 0.592 ? Z: 7 9.954 1.698 0.638 0.568 1.000 0.833 CA 1.368 7 residues pruned to eliminate duplicates Z: 6 4.211 1.438 0.668 0.524 0.800 0.600 CB 0.959 Z: 7 5.555 1.384 0.557 0.612 1.000 0.667 CB 0.947 Z: 15 12.975 1.834 0.544 0.848 1.000 0.571 CB 0.909 15 residues pruned to eliminate duplicates Z: 10 4.612 1.765 0.334 0.254 0.778 0.667 N 1.113 Z: 10 2.841 1.301 0.607 0.264 0.556 0.333 C 1.067 Z: 24 24.886 2.002 0.265 0.898 1.000 0.913 CB 1.465 24 residues pruned to eliminate duplicates Z: 6 3.525 1.600 0.381 0.434 0.800 0.600 CB 0.955 8 1.882 1.744 -0.009 0.185 0.714 0.714 CB 0.841 ? Z: 7 4.520 1.482 0.268 0.431 0.833 0.500 N 1.266 14 residues pruned to eliminate duplicates 6 1.150 1.249 0.149 0.320 0.600 0.400 N 0.728 ? Z: 18 7.959 1.694 0.428 0.403 0.706 0.353 CB 1.252 13 residues pruned to eliminate duplicates Z: 16 15.269 1.697 0.749 0.755 0.933 0.867 CB 1.134 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 11.581 2.183 0.169 0.375 0.933 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 16 9.899 2.089 0.238 0.350 0.933 0.533 CB 1.246 16 residues pruned to eliminate duplicates Z: 27 20.563 2.173 0.425 0.498 0.885 0.538 CB 1.475 27 residues pruned to eliminate duplicates Z: 25 11.382 2.073 0.332 0.310 0.792 0.375 CB 1.313 25 residues pruned to eliminate duplicates Z: 25 19.752 2.263 0.266 0.562 0.833 0.542 CB 1.591 25 residues pruned to eliminate duplicates Z: 24 12.232 2.169 0.233 0.408 0.739 0.609 CB 1.422 24 residues pruned to eliminate duplicates Z: 27 19.347 2.136 0.599 0.417 0.885 0.500 CB 1.368 27 residues pruned to eliminate duplicates Z: 16 9.995 2.081 0.340 0.390 0.933 0.667 CB 1.113 16 residues pruned to eliminate duplicates Z: 22 18.325 2.202 0.489 0.502 0.857 0.619 CB 1.420 22 residues pruned to eliminate duplicates Z: 12 19.027 2.327 0.252 0.628 1.000 0.727 CB 1.746 12 residues pruned to eliminate duplicates Z: 30 14.666 1.955 0.391 0.378 0.862 0.517 CB 1.323 30 residues pruned to eliminate duplicates Z: 14 17.937 2.300 0.659 0.580 0.692 0.615 CB 1.743 14 residues pruned to eliminate duplicates Z: 17 18.348 2.259 0.518 0.559 0.938 0.625 CB 1.347 17 residues pruned to eliminate duplicates Z: 18 26.938 2.302 0.698 0.754 0.824 0.529 CB 1.618 18 residues pruned to eliminate duplicates Z: 21 21.852 2.247 0.563 0.559 0.900 0.650 CB 1.460 21 residues pruned to eliminate duplicates Z: 27 18.576 2.095 0.628 0.435 0.769 0.538 CB 1.486 27 residues pruned to eliminate duplicates Z: 14 22.549 2.139 0.692 0.626 0.923 0.692 N 1.662 14 residues pruned to eliminate duplicates Z: 22 18.849 2.111 0.640 0.517 0.810 0.714 CB 1.443 22 residues pruned to eliminate duplicates Z: 15 26.736 2.194 0.819 0.684 0.929 0.643 CB 1.629 15 residues pruned to eliminate duplicates Z: 26 21.999 2.048 0.722 0.557 0.840 0.640 CB 1.405 26 residues pruned to eliminate duplicates Z: 23 33.034 2.245 0.501 0.787 0.955 0.864 CB 1.701 23 residues pruned to eliminate duplicates Z: 25 32.756 2.147 0.626 0.725 0.958 0.792 CB 1.632 23 residues pruned to eliminate duplicates Z: 11 18.318 2.195 0.240 0.843 1.000 1.000 CB 1.585 11 residues pruned to eliminate duplicates Z: 22 19.253 2.184 0.509 0.627 0.905 0.619 CB 1.250 22 residues pruned to eliminate duplicates Z: 21 21.808 2.204 0.551 0.513 0.900 0.650 CB 1.564 21 residues pruned to eliminate duplicates Z: 12 8.115 1.766 0.316 0.356 1.000 0.545 CB 1.230 12 residues pruned to eliminate duplicates Z: 20 15.571 2.158 0.465 0.490 0.842 0.737 CB 1.355 20 residues pruned to eliminate duplicates Z: 8 13.370 2.172 0.879 0.555 0.714 0.714 CB 1.644 8 residues pruned to eliminate duplicates 6 1.655 1.738 0.108 0.272 0.400 0.200 CB 1.244 ? Z: 13 6.958 1.833 -0.093 0.448 0.917 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 14 5.892 1.763 -0.082 0.424 0.846 0.769 CB 1.292 14 residues pruned to eliminate duplicates Z: 12 7.527 1.820 0.123 0.410 0.818 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 10 9.859 2.044 0.068 0.518 0.889 0.778 CB 1.663 10 residues pruned to eliminate duplicates Z: 13 8.296 1.829 -0.003 0.462 1.000 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 14 8.448 1.788 0.084 0.479 0.923 0.538 CB 1.338 11 residues pruned to eliminate duplicates Z: 6 2.458 1.436 0.739 0.248 0.600 0.400 N 0.981 6 residues pruned to eliminate duplicates Z: 7 5.895 1.857 0.430 0.503 0.667 0.333 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 8.797 1.912 0.827 0.427 0.667 0.500 N 1.662 9 residues pruned to eliminate duplicates Z: 6 5.928 1.592 0.544 0.559 1.000 0.000 CB 1.018 Z: 7 4.214 1.322 0.292 0.686 0.833 0.500 CA 1.018 7 residues pruned to eliminate duplicates Z: 7 3.252 1.437 0.055 0.511 0.833 0.500 N 1.040 7 residues pruned to eliminate duplicates Z: 9 9.169 1.940 0.518 0.376 0.875 0.750 CB 1.437 Z: 7 9.302 1.990 0.112 0.535 1.000 0.667 N 1.657 7 residues pruned to eliminate duplicates Z: 6 4.056 1.532 0.136 0.523 1.000 0.400 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 4.106 1.574 0.290 0.421 0.800 0.400 N 1.227 6 residues pruned to eliminate duplicates Z: 7 3.451 1.537 0.578 0.401 0.667 0.667 N 0.967 7 residues pruned to eliminate duplicates Z: 7 5.789 1.323 0.651 0.768 1.000 0.667 N 0.854 Z: 8 2.849 1.372 0.011 0.292 1.000 0.000 CB 0.980 Z: 6 4.475 1.632 0.086 0.525 1.000 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 6 3.575 1.702 0.433 0.379 0.600 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 7 2.300 1.756 0.088 0.448 1.000 0.500 CB 0.518 4 residues pruned to eliminate duplicates Z: 6 3.022 1.652 0.115 0.599 1.000 0.400 CB 0.667 6 residues pruned to eliminate duplicates Z: 6 3.004 1.770 -0.015 0.526 1.000 0.400 CB 0.751 6 residues pruned to eliminate duplicates Z: 6 2.660 1.779 -0.026 0.516 1.000 0.400 CB 0.675 6 residues pruned to eliminate duplicates Z: 7 2.134 1.425 0.121 0.508 0.667 0.667 CB 0.812 4 residues pruned to eliminate duplicates Z: 7 2.912 1.668 0.050 0.761 1.000 0.500 CB 0.538 9 residues pruned to eliminate duplicates Z: 6 7.093 1.711 0.453 0.444 1.000 0.600 CB 1.351 Z: 7 3.761 1.588 0.617 0.272 0.667 0.500 CA 1.161 Z: 6 5.289 1.785 0.279 0.411 0.800 0.000 O 1.422 6 residues pruned to eliminate duplicates Z: 6 5.502 2.244 0.422 0.348 0.600 0.200 CA 1.515 6 residues pruned to eliminate duplicates Z: 18 6.827 1.674 0.584 0.314 0.647 0.294 CB 1.185 18 residues pruned to eliminate duplicates Z: 11 10.519 2.070 0.570 0.500 0.800 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 4.596 2.037 0.973 0.141 0.600 0.400 N 1.329 6 residues pruned to eliminate duplicates Z: 9 9.575 2.031 0.723 0.280 0.750 0.500 N 1.653 9 residues pruned to eliminate duplicates Z: 14 11.290 2.041 0.612 0.378 0.769 0.385 CB 1.408 14 residues pruned to eliminate duplicates Z: 8 5.959 2.025 0.318 0.257 0.857 0.571 CB 1.300 8 residues pruned to eliminate duplicates Z: 9 7.849 1.897 0.301 0.473 1.000 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 5.111 1.927 0.156 0.380 0.750 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 13 8.276 1.851 0.256 0.452 1.000 0.833 CB 1.080 13 residues pruned to eliminate duplicates Z: 14 3.561 1.680 0.323 0.244 0.692 0.462 CB 0.863 14 residues pruned to eliminate duplicates Z: 11 5.954 1.973 0.281 0.343 0.900 0.700 CB 0.982 11 residues pruned to eliminate duplicates Z: 35 20.392 1.983 0.696 0.565 0.824 0.412 CB 1.186 42 residues pruned to eliminate duplicates Z: 18 29.597 2.151 0.608 0.891 1.000 0.882 CB 1.493 18 residues pruned to eliminate duplicates Z: 17 18.862 2.037 0.712 0.561 0.875 0.625 CB 1.456 17 residues pruned to eliminate duplicates Z: 12 18.354 2.287 0.803 0.687 0.909 0.818 CB 1.244 12 residues pruned to eliminate duplicates Z: 13 15.642 2.153 0.571 0.656 0.833 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 14 14.492 2.063 0.608 0.656 0.769 0.615 CB 1.363 14 residues pruned to eliminate duplicates Z: 16 16.050 1.986 0.593 0.565 0.867 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 11 16.815 2.276 0.539 0.699 0.900 0.800 CB 1.407 11 residues pruned to eliminate duplicates Z: 19 19.547 1.919 0.887 0.712 0.833 0.500 CB 1.260 19 residues pruned to eliminate duplicates Z: 11 6.669 1.983 0.731 0.321 0.900 0.500 CB 0.832 11 residues pruned to eliminate duplicates Z: 21 18.561 1.951 0.777 0.709 0.900 0.600 CB 1.100 21 residues pruned to eliminate duplicates Z: 14 11.192 1.980 0.617 0.541 0.692 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 19 8.235 1.753 0.650 0.473 0.667 0.111 N 1.034 19 residues pruned to eliminate duplicates Z: 22 13.391 1.903 0.521 0.452 0.810 0.381 CB 1.310 22 residues pruned to eliminate duplicates Z: 14 15.620 2.029 0.460 0.735 0.923 0.462 CB 1.283 14 residues pruned to eliminate duplicates Z: 12 16.272 2.131 0.489 0.785 0.818 0.545 CB 1.471 14 residues pruned to eliminate duplicates Z: 11 17.757 1.941 0.548 0.866 1.000 0.900 CB 1.368 10 residues pruned to eliminate duplicates Z: 12 17.245 1.927 0.757 0.843 0.909 0.818 CB 1.258 12 residues pruned to eliminate duplicates Z: 11 19.665 2.214 0.560 0.840 0.900 0.900 CB 1.493 11 residues pruned to eliminate duplicates Z: 20 13.440 1.948 0.642 0.549 0.842 0.526 CB 1.092 20 residues pruned to eliminate duplicates Z: 18 15.559 2.010 0.375 0.725 0.882 0.647 CB 1.263 17 residues pruned to eliminate duplicates Z: 12 23.283 2.077 0.677 0.844 1.000 0.727 CB 1.499 12 residues pruned to eliminate duplicates Z: 19 5.488 1.550 0.289 0.221 0.778 0.222 CB 1.155 8 residues pruned to eliminate duplicates Z: 6 3.254 1.340 0.451 0.379 0.800 0.400 N 1.065 8 residues pruned to eliminate duplicates Z: 7 4.297 1.637 0.222 0.315 0.833 0.333 CB 1.292 Z: 6 6.362 1.387 0.539 0.672 1.000 0.800 N 1.137 Z: 6 8.445 1.874 0.436 0.783 0.800 0.600 N 1.367 7 residues pruned to eliminate duplicates Z: 7 9.175 1.820 0.317 0.751 1.000 0.833 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 8.890 1.921 0.278 0.780 1.000 0.600 CB 1.265 6 residues pruned to eliminate duplicates Z: 7 8.141 1.849 0.564 0.616 0.833 0.500 CB 1.235 6 residues pruned to eliminate duplicates Z: 7 11.527 1.824 0.684 0.828 1.000 0.833 CB 1.154 8 residues pruned to eliminate duplicates Z: 9 17.628 1.906 0.890 0.801 1.000 0.625 CB 1.329 9 residues pruned to eliminate duplicates Z: 9 17.886 1.981 0.745 0.840 1.000 0.750 CB 1.365 9 residues pruned to eliminate duplicates Z: 10 9.976 2.058 0.717 0.549 0.889 0.667 CB 1.009 10 residues pruned to eliminate duplicates Z: 10 10.287 2.034 0.559 0.697 0.889 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 8 14.597 2.152 0.831 0.747 0.857 0.857 CB 1.310 8 residues pruned to eliminate duplicates Z: 13 10.061 1.892 0.545 0.533 0.750 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 10 11.482 1.922 0.483 0.767 0.889 0.778 CB 1.192 10 residues pruned to eliminate duplicates Z: 6 6.998 1.879 0.354 0.574 1.000 1.000 CB 1.145 6 residues pruned to eliminate duplicates Z: 16 8.778 1.843 0.239 0.408 1.000 0.533 CB 1.094 12 residues pruned to eliminate duplicates Z: 15 14.994 1.739 0.373 0.877 0.929 0.643 N 1.313 15 residues pruned to eliminate duplicates Z: 10 13.554 1.813 0.425 0.892 1.000 0.889 CB 1.256 10 residues pruned to eliminate duplicates Z: 13 16.353 1.794 0.379 0.868 1.000 0.833 CB 1.395 13 residues pruned to eliminate duplicates Z: 14 19.396 2.038 0.396 0.865 1.000 0.692 CB 1.386 14 residues pruned to eliminate duplicates Z: 7 3.986 1.918 0.256 0.441 0.667 0.333 N 1.077 7 residues pruned to eliminate duplicates Z: 10 14.789 2.003 0.536 0.745 1.000 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 14.106 2.036 0.439 0.787 0.909 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 8.272 1.916 0.060 0.626 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 13 12.585 1.917 0.344 0.628 0.917 0.500 CB 1.364 13 residues pruned to eliminate duplicates Z: 8 4.107 2.057 -0.304 0.501 0.857 0.571 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 8.719 2.103 0.075 0.811 1.000 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 14 15.409 1.892 0.591 0.697 0.846 0.692 N 1.401 14 residues pruned to eliminate duplicates Z: 15 12.512 1.796 0.567 0.665 0.857 0.429 CB 1.190 15 residues pruned to eliminate duplicates Z: 12 12.094 1.885 0.303 0.794 1.000 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 11 8.490 1.945 0.239 0.587 0.700 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 8 6.127 2.081 0.332 0.480 0.714 0.714 CB 1.193 8 residues pruned to eliminate duplicates Z: 14 12.125 1.962 0.333 0.578 0.923 0.692 CB 1.292 21 residues pruned to eliminate duplicates Z: 10 16.401 1.943 0.617 0.784 1.000 0.667 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 21.268 1.988 0.634 0.860 1.000 0.875 CB 1.702 9 residues pruned to eliminate duplicates Z: 8 24.907 2.071 0.933 0.879 1.000 0.571 CB 1.704 8 residues pruned to eliminate duplicates Z: 18 13.344 1.861 0.223 0.803 0.882 0.824 CB 1.237 18 residues pruned to eliminate duplicates Z: 12 12.669 1.970 -0.034 0.791 1.000 0.818 CA 1.554 12 residues pruned to eliminate duplicates Z: 6 11.936 1.862 0.436 0.793 1.000 0.800 N 1.543 6 residues pruned to eliminate duplicates Z: 12 11.757 1.878 0.318 0.637 0.909 0.727 N 1.385 12 residues pruned to eliminate duplicates Z: 11 13.859 1.989 0.223 0.821 0.900 0.800 CB 1.515 11 residues pruned to eliminate duplicates Z: 15 14.807 1.864 0.192 0.905 1.000 0.929 CB 1.268 15 residues pruned to eliminate duplicates Z: 14 13.280 1.907 0.426 0.614 0.923 0.538 CB 1.318 14 residues pruned to eliminate duplicates Z: 12 10.845 2.020 0.198 0.757 0.909 0.727 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 12.844 1.884 0.370 0.564 0.929 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 13 15.570 1.892 0.474 0.646 1.000 0.583 N 1.406 13 residues pruned to eliminate duplicates Z: 13 14.439 1.991 0.506 0.755 1.000 0.833 CB 1.108 13 residues pruned to eliminate duplicates Z: 16 12.405 1.880 0.525 0.645 1.000 0.733 CB 0.975 16 residues pruned to eliminate duplicates Z: 10 9.788 1.922 0.705 0.672 0.889 0.667 CB 0.956 10 residues pruned to eliminate duplicates Z: 14 14.542 1.922 0.593 0.703 1.000 0.538 CB 1.095 14 residues pruned to eliminate duplicates Z: 11 10.958 1.996 0.920 0.540 0.800 0.600 CB 1.087 11 residues pruned to eliminate duplicates Z: 14 12.044 1.984 0.434 0.450 0.846 0.538 CB 1.460 11 residues pruned to eliminate duplicates Z: 9 17.035 2.122 0.630 0.689 1.000 0.750 CB 1.464 9 residues pruned to eliminate duplicates Z: 14 9.953 1.923 0.420 0.447 0.846 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 16.816 2.040 0.818 0.535 1.000 0.417 CB 1.265 9 residues pruned to eliminate duplicates Z: 9 16.084 2.234 0.559 0.842 1.000 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 11 11.917 2.069 0.505 0.525 0.800 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 18 8.936 1.898 0.710 0.347 0.765 0.412 CB 1.031 18 residues pruned to eliminate duplicates Z: 24 20.082 1.967 0.664 0.535 0.957 0.435 CB 1.292 28 residues pruned to eliminate duplicates Z: 11 15.843 2.134 0.783 0.620 0.900 0.600 CB 1.306 12 residues pruned to eliminate duplicates Z: 6 3.998 1.632 0.211 0.439 1.000 0.000 N 0.963 6 residues pruned to eliminate duplicates Z: 7 7.163 1.933 0.056 0.575 0.833 0.500 CB 1.599 305 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 10 D: 6 E: 6 F: 6 G: 25 H: 6 I: 9 J: 33 K: 13 L: 7 M: 6 N: 9 O: 6 P: 8 Q: 6 R: 24 S: 9 T: 6 U: 7 V: 10 W: 17 X: 18 Y: 8 Z: 27 Z: 7 CC for partial structure against native data = 17.19 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.561, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.661, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.658, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3509 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 687 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.993 2.287 0.195 0.615 0.800 0.600 CB 1.467 B: 21 44.264 2.422 0.536 0.888 1.000 0.850 CB 1.918 C: 21 25.886 2.326 0.259 0.787 0.850 0.700 CB 1.807 21 residues pruned to eliminate duplicates D: 21 45.009 2.354 0.648 0.875 0.950 0.850 N 1.985 21 residues pruned to eliminate duplicates E: 20 43.050 2.439 0.466 0.886 1.000 0.842 CB 1.993 20 residues pruned to eliminate duplicates F: 13 16.067 2.090 0.350 0.761 0.917 0.833 CB 1.423 G: 16 8.579 1.936 0.373 0.773 0.933 0.667 CB 0.701 H: 16 32.961 2.162 0.645 0.898 0.933 0.800 CB 1.833 16 residues pruned to eliminate duplicates I: 8 9.936 1.969 0.206 0.826 0.857 0.857 CB 1.392 J: 12 9.937 1.711 0.421 0.811 1.000 0.545 CB 0.940 K: 9 14.591 2.118 0.677 0.549 0.875 0.625 CB 1.583 L: 17 26.218 2.030 0.359 0.883 1.000 0.938 CB 1.718 13 residues pruned to eliminate duplicates M: 19 36.876 2.251 0.919 0.845 0.889 0.722 CB 1.683 19 residues pruned to eliminate duplicates N: 21 54.990 2.430 0.844 0.890 1.000 0.850 CB 1.974 21 residues pruned to eliminate duplicates O: 10 6.675 1.796 0.421 0.428 0.889 0.444 CB 1.056 6 residues pruned to eliminate duplicates P: 8 9.670 1.810 0.390 0.856 0.857 0.857 CB 1.250 9 residues pruned to eliminate duplicates Q: 11 13.669 2.123 0.658 0.751 0.700 0.400 CB 1.402 11 residues pruned to eliminate duplicates R: 7 12.188 1.977 0.530 0.574 1.000 0.667 CB 1.531 S: 22 33.652 2.200 0.274 0.912 1.000 0.857 CA 1.857 22 residues pruned to eliminate duplicates T: 12 15.319 2.077 0.490 0.877 0.909 0.818 CB 1.192 12 residues pruned to eliminate duplicates U: 9 17.654 2.211 0.636 0.856 1.000 0.875 CB 1.272 V: 6 10.671 1.891 0.594 0.872 1.000 0.600 CB 1.154 W: 22 35.314 2.260 0.493 0.871 0.952 0.857 CB 1.750 22 residues pruned to eliminate duplicates X: 11 10.504 1.698 0.615 0.861 1.000 0.800 CB 0.890 10 residues pruned to eliminate duplicates Y: 6 11.865 2.062 0.235 0.698 1.000 0.600 CB 1.739 7 residues pruned to eliminate duplicates Z: 22 38.085 2.318 0.889 0.815 0.857 0.714 CB 1.684 22 residues pruned to eliminate duplicates Z: 17 13.884 2.159 0.489 0.853 0.938 0.812 CB 0.851 16 residues pruned to eliminate duplicates Z: 10 11.360 2.082 0.715 0.758 0.778 0.667 CB 1.084 10 residues pruned to eliminate duplicates Z: 22 31.431 2.346 0.346 0.817 0.952 0.762 CB 1.731 22 residues pruned to eliminate duplicates Z: 8 15.173 2.347 0.364 0.819 0.857 0.714 CB 1.584 8 residues pruned to eliminate duplicates Z: 16 10.656 1.769 0.250 0.839 0.867 0.733 CB 1.072 Z: 22 20.680 1.860 0.519 0.889 0.952 0.762 CB 1.208 22 residues pruned to eliminate duplicates Z: 8 16.520 1.959 0.484 0.899 1.000 0.857 N 1.535 6 residues pruned to eliminate duplicates Z: 18 24.837 2.062 0.372 0.879 0.941 0.941 CB 1.640 18 residues pruned to eliminate duplicates Z: 22 40.100 2.258 0.548 0.862 1.000 0.857 CA 1.839 22 residues pruned to eliminate duplicates Z: 10 2.783 1.728 -0.121 0.316 0.556 0.556 CB 1.348 Z: 6 2.800 1.514 0.920 0.365 0.600 0.400 CB 0.830 Z: 6 3.233 1.626 0.804 0.596 1.000 0.600 CB 0.450 5 residues pruned to eliminate duplicates Z: 7 5.947 1.617 -0.010 0.763 1.000 0.833 CB 1.200 Z: 8 7.082 1.739 0.652 0.383 0.857 0.429 CB 1.232 Z: 9 4.214 2.041 -0.120 0.758 1.000 0.750 CB 0.659 Z: 9 7.850 1.842 0.324 0.741 0.875 0.625 CB 1.048 9 residues pruned to eliminate duplicates Z: 21 38.636 2.294 0.836 0.804 0.900 0.500 CB 1.747 21 residues pruned to eliminate duplicates Z: 19 27.269 2.179 0.339 0.894 1.000 0.944 CB 1.581 17 residues pruned to eliminate duplicates Z: 22 35.876 2.347 0.559 0.833 0.905 0.762 CB 1.775 22 residues pruned to eliminate duplicates Z: 11 6.776 2.031 0.371 0.321 0.700 0.400 CB 1.339 11 residues pruned to eliminate duplicates Z: 21 37.052 2.306 0.672 0.842 0.900 0.750 CB 1.778 21 residues pruned to eliminate duplicates Z: 6 8.557 1.684 0.851 0.747 0.800 0.800 CB 1.230 Z: 6 12.939 2.166 0.711 0.745 0.800 0.600 CB 1.568 6 residues pruned to eliminate duplicates Z: 9 10.023 1.780 0.657 0.809 1.000 0.625 CB 0.918 9 residues pruned to eliminate duplicates Z: 8 8.503 1.849 0.255 0.712 1.000 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 9 6.878 1.907 0.183 0.424 0.750 0.625 CB 1.556 Z: 12 4.998 1.875 0.345 0.258 0.545 0.364 CB 1.446 12 residues pruned to eliminate duplicates Z: 7 4.031 1.793 0.839 0.685 0.833 0.667 CB 0.505 7 residues pruned to eliminate duplicates Z: 9 4.394 1.839 0.119 0.654 0.750 0.625 CB 0.872 Z: 9 11.140 2.030 0.312 0.575 0.875 0.500 CB 1.573 6 residues pruned to eliminate duplicates Z: 20 22.851 2.021 0.250 0.866 0.947 0.842 CB 1.603 20 residues pruned to eliminate duplicates Z: 7 6.379 1.775 0.068 0.680 0.833 0.833 N 1.397 Z: 7 4.661 1.697 0.235 0.473 0.833 0.667 CB 1.119 8 residues pruned to eliminate duplicates Z: 15 22.043 1.998 0.473 0.828 1.000 0.857 CB 1.507 19 residues pruned to eliminate duplicates Z: 10 14.198 2.205 0.774 0.829 1.000 0.778 CB 0.910 9 residues pruned to eliminate duplicates Z: 9 11.439 1.516 0.745 0.767 1.000 0.625 CB 1.207 Z: 10 5.828 1.792 0.557 0.760 0.889 0.556 CB 0.621 Z: 6 2.495 1.760 -0.008 0.355 0.600 0.600 CB 1.245 Z: 8 9.782 1.842 0.173 0.880 0.857 0.857 N 1.447 17 residues pruned to eliminate duplicates Z: 8 3.902 2.080 0.002 0.837 0.857 0.714 CB 0.617 8 residues pruned to eliminate duplicates Z: 20 25.718 2.107 0.376 0.917 0.947 0.895 CB 1.516 20 residues pruned to eliminate duplicates Z: 20 35.185 2.257 0.448 0.865 1.000 0.842 CB 1.811 20 residues pruned to eliminate duplicates Z: 8 12.226 2.060 0.301 0.855 1.000 0.571 CB 1.272 6 residues pruned to eliminate duplicates Z: 9 5.109 1.667 0.747 0.428 0.750 0.500 CB 0.891 Z: 16 11.367 1.715 0.623 0.740 0.867 0.733 CB 0.981 11 residues pruned to eliminate duplicates Z: 7 5.849 1.996 -0.124 0.641 1.000 0.667 CB 1.196 Z: 23 22.200 2.007 0.318 0.829 0.955 0.818 CB 1.411 22 residues pruned to eliminate duplicates Z: 9 11.191 1.827 0.262 0.844 1.000 0.750 CB 1.276 9 residues pruned to eliminate duplicates Z: 16 21.729 2.093 0.547 0.799 0.867 0.800 CB 1.540 16 residues pruned to eliminate duplicates Z: 14 12.141 2.003 0.623 0.776 0.923 0.615 CB 0.879 13 residues pruned to eliminate duplicates Z: 7 2.229 1.889 0.358 0.361 0.500 0.500 CB 0.824 Z: 11 4.063 1.785 0.383 0.375 0.600 0.200 CB 0.991 Z: 7 4.146 1.571 0.282 0.376 0.833 0.500 N 1.151 Z: 8 6.433 1.664 0.363 0.562 0.857 0.286 O 1.178 Z: 7 5.057 1.594 0.451 0.518 0.667 0.667 CB 1.315 Z: 6 4.695 1.859 0.187 0.696 0.800 0.600 CB 0.994 Z: 6 4.883 1.703 0.458 0.430 0.800 0.600 CB 1.183 Z: 8 11.646 1.780 0.464 0.731 1.000 0.857 CB 1.372 7 residues pruned to eliminate duplicates Z: 8 4.043 1.712 0.302 0.433 0.571 0.286 N 1.287 Z: 9 4.568 1.684 0.583 0.357 0.625 0.375 CB 1.131 9 residues pruned to eliminate duplicates Z: 6 2.581 2.194 0.123 0.827 1.000 1.000 CB 0.353 Z: 7 8.393 2.116 0.227 0.459 1.000 0.833 CB 1.376 8 residues pruned to eliminate duplicates 6 1.252 1.528 0.014 0.294 0.600 0.400 CB 0.759 ? Z: 8 4.475 1.704 0.176 0.420 0.857 0.286 CB 1.070 Z: 7 3.939 1.722 0.490 0.318 0.667 0.333 CB 1.150 7 residues pruned to eliminate duplicates 6 1.893 1.496 0.287 0.458 0.800 0.600 N 0.573 ? Z: 13 6.392 1.919 0.864 0.268 0.667 0.500 CB 1.008 Z: 8 4.013 1.689 0.802 0.211 0.714 0.429 CB 0.981 Z: 7 7.781 1.831 0.393 0.834 0.833 0.833 CB 1.121 7 residues pruned to eliminate duplicates Z: 8 3.500 1.841 0.442 0.358 0.429 0.286 CB 1.355 Z: 11 3.643 1.608 0.149 0.313 0.600 0.500 N 1.278 10 residues pruned to eliminate duplicates Z: 11 13.279 1.774 0.792 0.817 1.000 0.900 CB 1.003 Z: 6 12.247 1.953 0.541 0.837 1.000 0.800 CB 1.362 Z: 7 3.722 1.604 0.371 0.550 0.833 0.833 CB 0.789 Z: 6 9.329 2.199 0.129 0.800 0.800 0.600 CB 1.616 6 residues pruned to eliminate duplicates Z: 7 7.480 1.879 0.335 0.473 0.833 0.167 N 1.501 7 residues pruned to eliminate duplicates Z: 8 4.386 1.613 0.280 0.266 0.857 0.429 N 1.223 7 residues pruned to eliminate duplicates Z: 7 7.655 1.871 -0.005 0.632 1.000 0.667 O 1.483 8 residues pruned to eliminate duplicates Z: 6 8.342 2.192 0.559 0.450 0.800 0.600 C 1.436 Z: 12 10.403 1.861 0.244 0.854 0.909 0.818 CB 1.100 12 residues pruned to eliminate duplicates Z: 7 5.077 1.440 0.477 0.692 0.833 0.500 N 0.981 Z: 9 7.603 1.642 0.644 0.408 0.875 0.500 O 1.252 Z: 7 5.572 2.007 0.111 0.289 0.833 0.667 N 1.552 7 residues pruned to eliminate duplicates Z: 11 6.103 1.495 0.745 0.417 0.900 0.600 CB 0.896 Z: 14 10.636 1.683 0.277 0.804 0.923 0.692 N 1.141 14 residues pruned to eliminate duplicates Z: 7 10.701 1.970 0.325 0.732 1.000 0.667 N 1.358 Z: 18 10.111 1.869 0.399 0.536 0.824 0.529 CB 1.100 20 residues pruned to eliminate duplicates Z: 8 2.867 1.578 0.769 0.291 0.571 0.286 N 0.859 Z: 13 7.981 1.712 0.450 0.739 0.917 0.583 CB 0.817 13 residues pruned to eliminate duplicates Z: 8 5.779 1.707 0.113 0.496 0.857 0.571 CB 1.347 7 residues pruned to eliminate duplicates Z: 13 9.429 1.761 0.252 0.494 0.917 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 10 8.790 1.685 0.080 0.898 1.000 0.889 CB 1.152 10 residues pruned to eliminate duplicates Z: 7 8.396 1.616 0.667 0.680 1.000 0.333 CB 1.079 Z: 7 9.821 1.664 0.382 0.634 1.000 0.500 O 1.538 6 residues pruned to eliminate duplicates Z: 7 2.221 1.792 0.101 0.558 0.667 0.500 CB 0.651 Z: 8 8.433 1.855 0.505 0.459 0.714 0.429 CB 1.667 Z: 7 9.589 1.825 0.415 0.822 1.000 0.833 CB 1.147 Z: 6 7.148 1.725 0.172 0.749 1.000 0.400 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 6.471 1.694 0.269 0.462 1.000 0.800 CB 1.399 7 residues pruned to eliminate duplicates Z: 6 4.903 1.408 0.832 0.566 0.800 0.400 CB 0.997 Z: 8 5.686 1.651 0.723 0.342 0.857 0.571 N 1.046 Z: 7 2.218 1.640 -0.251 0.246 0.833 0.667 CB 1.187 5 residues pruned to eliminate duplicates 6 1.704 1.688 -0.020 0.297 0.600 0.600 CB 0.964 ? Z: 13 3.675 1.449 0.316 0.396 0.750 0.417 CB 0.828 Z: 8 2.606 1.372 0.198 0.321 0.857 0.571 CB 0.851 Z: 6 6.599 1.600 0.657 0.628 0.800 0.600 O 1.234 6 residues pruned to eliminate duplicates Z: 12 4.363 1.597 0.196 0.240 0.818 0.545 CB 1.137 12 residues pruned to eliminate duplicates Z: 6 3.543 1.887 0.010 0.294 0.800 0.600 CB 1.309 6 residues pruned to eliminate duplicates Z: 6 5.261 1.867 0.714 0.408 0.600 0.600 C 1.349 Z: 9 8.281 1.863 0.216 0.549 1.000 0.875 CB 1.232 9 residues pruned to eliminate duplicates Z: 15 21.244 2.090 0.658 0.854 0.929 0.500 CB 1.303 15 residues pruned to eliminate duplicates Z: 6 3.716 1.599 0.342 0.464 0.800 0.400 N 1.003 Z: 6 4.555 1.549 0.462 0.488 0.800 0.600 CB 1.138 Z: 6 2.336 1.389 0.300 0.328 0.600 0.400 CB 1.164 6 1.098 1.287 0.543 0.299 0.600 0.400 CB 0.516 ? Z: 8 3.690 1.869 0.188 0.081 0.714 0.429 CB 1.515 8 residues pruned to eliminate duplicates 7 1.959 1.582 0.090 0.252 0.833 0.667 CB 0.740 ? 6 1.874 1.539 0.133 0.246 0.600 0.400 CB 1.075 ? Z: 9 6.025 1.905 0.965 0.308 0.625 0.500 N 1.126 9 residues pruned to eliminate duplicates Z: 8 7.360 1.865 0.309 0.441 1.000 0.714 N 1.212 16 residues pruned to eliminate duplicates Z: 6 10.931 1.856 0.701 0.826 1.000 0.800 N 1.167 Z: 8 2.695 1.811 -0.014 0.240 0.857 0.286 CB 0.900 8 residues pruned to eliminate duplicates Z: 8 9.257 1.901 0.393 0.474 1.000 0.714 CB 1.356 12 residues pruned to eliminate duplicates 6 1.110 1.322 0.017 0.544 0.800 0.400 CB 0.442 ? Z: 9 4.202 1.514 0.529 0.281 0.875 0.500 CB 0.939 Z: 6 2.363 1.472 0.100 0.390 0.800 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 17 7.177 1.730 0.460 0.321 0.625 0.312 CB 1.384 13 residues pruned to eliminate duplicates Z: 8 2.508 1.700 -0.014 0.321 0.857 0.571 CB 0.803 8 residues pruned to eliminate duplicates Z: 8 4.917 1.472 0.775 0.430 0.857 0.429 CB 0.892 7 1.514 1.517 0.596 0.284 0.500 0.333 CB 0.651 ? Z: 17 13.537 1.899 0.502 0.567 0.812 0.688 N 1.369 17 residues pruned to eliminate duplicates Z: 11 13.408 1.886 0.864 0.797 0.900 0.800 CB 1.033 12 residues pruned to eliminate duplicates Z: 8 6.188 2.174 0.611 0.794 1.000 0.571 CB 0.516 9 residues pruned to eliminate duplicates Z: 6 4.211 1.835 -0.070 0.477 0.800 0.600 O 1.412 Z: 8 3.273 2.007 0.398 0.290 0.857 0.571 CB 0.651 Z: 8 3.139 1.783 0.079 0.296 1.000 0.571 CB 0.775 Z: 6 5.257 1.496 0.857 0.833 1.000 0.600 CB 0.635 Z: 7 8.081 2.110 0.961 0.454 0.833 0.500 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 5.274 1.825 0.081 0.544 0.833 0.500 CB 1.255 Z: 11 9.224 1.766 0.346 0.855 1.000 0.900 CB 0.906 11 residues pruned to eliminate duplicates Z: 10 9.080 1.740 0.614 0.402 0.889 0.556 CB 1.343 6 1.871 1.111 -0.070 0.347 1.000 0.600 N 0.956 ? Z: 6 2.129 1.154 0.150 0.501 1.000 0.600 CB 0.717 6 1.923 1.340 0.270 0.286 0.600 0.600 CB 1.072 ? Z: 6 5.812 2.140 0.518 0.524 0.800 0.400 CB 0.976 Z: 21 8.607 1.924 0.650 0.434 0.850 0.500 CB 0.764 21 residues pruned to eliminate duplicates 8 1.213 1.470 0.553 0.258 0.571 0.286 CB 0.464 ? 6 1.047 1.115 0.253 0.300 0.800 0.800 CB 0.524 ? Z: 7 3.375 2.016 -0.126 0.268 0.833 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 10 5.309 1.833 0.381 0.500 0.667 0.556 N 1.049 Z: 13 12.743 1.997 0.734 0.621 0.917 0.333 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 3.359 1.166 0.444 0.618 0.800 0.800 CB 0.997 7 1.804 1.365 0.148 0.249 0.667 0.500 CB 0.940 ? Z: 8 3.849 1.737 0.235 0.436 0.714 0.571 CB 1.015 8 residues pruned to eliminate duplicates Z: 7 3.092 1.603 0.223 0.259 0.833 0.500 CB 1.018 Using tripeptides from previous cycle as seeds Z: 8 3.217 1.900 0.141 0.174 0.571 0.000 CB 1.457 8 residues pruned to eliminate duplicates Z: 6 2.180 1.518 0.364 0.104 0.600 0.200 O 1.299 Z: 6 3.989 1.534 0.272 0.286 1.000 0.400 O 1.162 Z: 6 2.144 1.324 0.608 0.260 0.600 0.400 O 0.987 Z: 6 5.645 1.890 0.363 0.529 0.800 0.600 CB 1.190 Z: 9 5.108 1.683 0.493 0.410 1.000 0.500 CB 0.790 Z: 7 3.854 1.443 0.720 0.408 0.667 0.167 O 1.047 Z: 6 3.255 1.562 0.251 0.317 1.000 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 6 3.335 1.545 0.296 0.366 0.800 0.600 CB 1.074 6 residues pruned to eliminate duplicates Z: 14 7.711 1.881 0.312 0.440 0.846 0.615 CB 1.090 14 residues pruned to eliminate duplicates Z: 14 6.980 1.855 0.239 0.400 0.692 0.385 CB 1.351 14 residues pruned to eliminate duplicates Z: 11 10.428 2.024 0.499 0.553 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 14 10.330 1.919 0.342 0.407 0.923 0.615 CB 1.328 20 residues pruned to eliminate duplicates Z: 6 3.819 1.582 0.548 0.276 0.800 0.400 N 1.123 6 residues pruned to eliminate duplicates Z: 11 2.996 1.516 0.157 0.400 0.800 0.700 CB 0.750 12 residues pruned to eliminate duplicates Z: 6 7.548 1.895 0.495 0.348 1.000 0.600 CB 1.405 6 residues pruned to eliminate duplicates Z: 29 25.903 2.216 0.415 0.574 0.929 0.536 CB 1.565 29 residues pruned to eliminate duplicates Z: 28 24.438 2.048 0.561 0.553 0.889 0.593 CB 1.572 24 residues pruned to eliminate duplicates Z: 6 2.226 1.099 0.830 0.194 1.000 0.400 CB 0.713 6 residues pruned to eliminate duplicates Z: 8 8.099 2.163 0.322 0.349 1.000 0.857 CB 1.260 8 residues pruned to eliminate duplicates Z: 10 19.570 2.314 0.536 0.625 1.000 0.667 CB 1.631 10 residues pruned to eliminate duplicates Z: 22 17.237 2.177 0.491 0.506 0.810 0.429 CB 1.423 22 residues pruned to eliminate duplicates Z: 13 19.557 2.403 0.566 0.623 0.917 0.500 CB 1.457 13 residues pruned to eliminate duplicates Z: 17 20.017 2.177 0.643 0.611 0.812 0.500 CB 1.550 17 residues pruned to eliminate duplicates Z: 12 22.520 2.306 0.700 0.806 1.000 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 24 23.866 2.164 0.620 0.485 0.783 0.565 CB 1.841 24 residues pruned to eliminate duplicates Z: 23 20.728 2.214 0.499 0.544 0.773 0.455 CB 1.650 23 residues pruned to eliminate duplicates Z: 23 25.226 2.172 0.809 0.528 0.909 0.545 CB 1.465 23 residues pruned to eliminate duplicates Z: 26 37.643 2.324 0.558 0.723 1.000 0.720 CB 1.701 26 residues pruned to eliminate duplicates Z: 25 32.442 2.359 0.555 0.725 0.917 0.875 CB 1.607 25 residues pruned to eliminate duplicates Z: 23 38.554 2.420 0.566 0.782 0.955 0.818 CB 1.772 23 residues pruned to eliminate duplicates Z: 26 33.831 2.311 0.553 0.688 0.960 0.840 CB 1.653 26 residues pruned to eliminate duplicates Z: 26 36.413 2.297 0.528 0.725 1.000 0.680 CB 1.694 26 residues pruned to eliminate duplicates Z: 24 42.836 2.419 0.595 0.742 1.000 0.826 CB 1.864 25 residues pruned to eliminate duplicates Z: 21 42.208 2.374 0.608 0.807 0.950 0.850 CB 1.992 23 residues pruned to eliminate duplicates Z: 22 37.920 2.344 0.444 0.834 1.000 0.810 CB 1.833 23 residues pruned to eliminate duplicates Z: 21 43.387 2.408 0.628 0.857 0.950 0.750 CB 1.919 21 residues pruned to eliminate duplicates Z: 25 36.603 2.382 0.506 0.723 0.958 0.792 CB 1.778 25 residues pruned to eliminate duplicates Z: 24 42.973 2.416 0.645 0.749 1.000 0.696 CB 1.804 24 residues pruned to eliminate duplicates Z: 20 28.316 2.284 0.721 0.668 0.789 0.526 CB 1.793 20 residues pruned to eliminate duplicates Z: 13 10.877 2.186 0.398 0.347 0.833 0.583 CB 1.455 10 residues pruned to eliminate duplicates Z: 6 4.318 1.359 0.634 0.642 0.800 0.800 CB 0.952 4 residues pruned to eliminate duplicates Z: 6 6.416 1.657 0.471 0.606 0.800 0.800 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 7.051 1.655 0.980 0.464 0.800 0.600 O 1.248 6 residues pruned to eliminate duplicates Z: 7 2.527 1.555 0.107 0.375 0.667 0.500 CB 1.028 7 residues pruned to eliminate duplicates Z: 8 6.466 1.904 0.438 0.407 0.571 0.429 CB 1.722 8 residues pruned to eliminate duplicates Z: 6 4.490 1.533 0.749 0.433 0.800 0.000 CB 1.003 Z: 7 6.173 2.059 -0.086 0.510 1.000 0.667 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 8.424 1.940 0.286 0.429 0.889 0.667 CB 1.363 8 residues pruned to eliminate duplicates Z: 6 8.801 1.997 0.189 0.752 1.000 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 10 10.237 1.856 0.418 0.513 1.000 0.667 CB 1.280 14 residues pruned to eliminate duplicates Z: 7 11.986 1.929 0.574 0.528 1.000 0.833 CB 1.567 9 residues pruned to eliminate duplicates Z: 7 12.631 2.039 0.467 0.642 1.000 1.000 CB 1.509 7 residues pruned to eliminate duplicates Z: 8 10.539 2.039 0.456 0.386 1.000 0.571 N 1.515 8 residues pruned to eliminate duplicates Z: 7 3.288 1.480 0.289 0.422 0.833 0.667 CA 0.916 Z: 8 3.960 1.407 0.401 0.285 0.857 0.429 CB 1.128 Z: 6 4.874 1.934 0.070 0.390 0.800 0.400 CB 1.479 6 residues pruned to eliminate duplicates Z: 6 7.384 1.843 0.312 0.614 0.800 0.600 N 1.532 6 residues pruned to eliminate duplicates Z: 6 4.628 1.880 0.066 0.392 0.800 0.400 CB 1.446 6 residues pruned to eliminate duplicates Z: 6 5.116 1.833 0.317 0.407 0.800 0.400 CB 1.305 6 residues pruned to eliminate duplicates Z: 7 8.739 1.669 0.570 0.520 1.000 0.833 N 1.334 7 residues pruned to eliminate duplicates Z: 9 7.247 1.694 0.219 0.467 0.875 0.500 O 1.467 9 residues pruned to eliminate duplicates Z: 14 17.508 2.093 0.529 0.749 0.846 0.615 CB 1.436 21 residues pruned to eliminate duplicates Z: 23 26.632 1.999 0.442 0.841 1.000 0.955 CB 1.469 23 residues pruned to eliminate duplicates Z: 21 22.944 2.062 0.669 0.849 0.900 0.750 CB 1.228 21 residues pruned to eliminate duplicates Z: 20 13.196 2.075 0.465 0.471 0.737 0.474 CB 1.393 20 residues pruned to eliminate duplicates Z: 17 16.467 2.088 0.568 0.641 0.750 0.500 CB 1.470 17 residues pruned to eliminate duplicates Z: 14 17.275 2.079 0.439 0.733 0.846 0.538 N 1.534 14 residues pruned to eliminate duplicates Z: 14 12.469 2.116 0.338 0.616 0.769 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 16 15.259 2.029 0.665 0.536 0.867 0.600 CB 1.299 16 residues pruned to eliminate duplicates Z: 17 18.771 2.105 0.385 0.583 0.938 0.562 CB 1.586 17 residues pruned to eliminate duplicates Z: 20 20.271 2.109 0.442 0.580 0.842 0.526 N 1.681 20 residues pruned to eliminate duplicates Z: 18 21.769 2.129 0.674 0.575 0.882 0.647 CB 1.561 18 residues pruned to eliminate duplicates Z: 18 31.781 2.104 0.994 0.746 0.882 0.529 CB 1.671 18 residues pruned to eliminate duplicates Z: 16 7.701 1.932 0.740 0.433 0.667 0.467 CB 0.951 16 residues pruned to eliminate duplicates Z: 9 9.751 1.958 0.491 0.629 0.750 0.625 N 1.394 9 residues pruned to eliminate duplicates Z: 10 12.992 2.051 0.937 0.612 0.778 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 19 22.772 2.092 0.779 0.664 0.833 0.722 CB 1.487 19 residues pruned to eliminate duplicates Z: 18 19.407 2.142 0.641 0.671 0.824 0.588 CB 1.389 18 residues pruned to eliminate duplicates Z: 24 25.678 2.050 0.620 0.747 0.913 0.652 CB 1.416 23 residues pruned to eliminate duplicates Z: 9 11.104 1.738 0.508 0.812 1.000 0.875 CB 1.142 9 residues pruned to eliminate duplicates Z: 22 36.125 2.106 0.805 0.835 1.000 0.714 CB 1.553 22 residues pruned to eliminate duplicates Z: 12 13.291 1.891 0.517 0.819 1.000 1.000 CB 1.060 12 residues pruned to eliminate duplicates Z: 13 16.339 1.757 0.547 0.810 1.000 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 8 2.554 1.428 0.278 0.222 0.714 0.429 CB 1.025 Z: 6 2.348 1.443 0.358 0.396 0.600 0.200 CB 0.997 Z: 7 9.504 1.758 0.342 0.849 1.000 1.000 CB 1.219 6 residues pruned to eliminate duplicates Z: 6 12.394 1.969 0.670 0.815 1.000 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 11.168 1.756 0.720 0.721 1.000 0.667 N 1.236 7 residues pruned to eliminate duplicates Z: 6 9.133 1.984 0.528 0.695 0.800 0.600 CB 1.409 6 residues pruned to eliminate duplicates Z: 7 8.914 1.803 0.695 0.702 0.833 0.667 CB 1.188 8 residues pruned to eliminate duplicates Z: 8 17.161 2.108 0.581 0.866 1.000 0.714 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 14.680 2.019 0.647 0.820 0.875 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 9 14.617 1.990 0.682 0.803 0.875 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 16.606 1.964 0.759 0.754 1.000 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 9 10.980 1.935 0.444 0.686 1.000 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 10 10.685 1.736 0.695 0.675 0.889 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 10 14.125 1.835 0.638 0.712 1.000 0.556 N 1.292 10 residues pruned to eliminate duplicates Z: 9 13.704 1.905 0.678 0.830 0.875 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 7 8.709 1.934 0.069 0.644 1.000 0.833 N 1.503 7 residues pruned to eliminate duplicates Z: 11 6.688 1.737 0.009 0.549 1.000 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 13 10.496 1.805 0.402 0.453 0.917 0.417 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 5.589 1.880 0.514 0.581 0.800 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 10 13.649 1.724 0.728 0.652 0.889 0.556 N 1.491 9 residues pruned to eliminate duplicates Z: 14 12.549 1.714 0.302 0.782 0.923 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 9 13.735 1.835 0.377 0.873 1.000 0.750 CA 1.399 9 residues pruned to eliminate duplicates Z: 13 10.877 1.856 0.315 0.841 1.000 0.833 CB 0.959 13 residues pruned to eliminate duplicates Z: 10 6.214 1.866 0.343 0.471 0.778 0.556 CB 1.094 10 residues pruned to eliminate duplicates Z: 7 7.982 1.763 0.816 0.594 0.833 0.833 N 1.117 7 residues pruned to eliminate duplicates Z: 8 3.286 1.607 0.383 0.605 0.857 0.429 N 0.590 8 residues pruned to eliminate duplicates Z: 13 7.662 1.626 0.582 0.610 0.833 0.333 CB 0.930 13 residues pruned to eliminate duplicates Z: 8 7.004 1.561 0.334 0.639 1.000 0.714 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 8.962 1.930 0.651 0.792 1.000 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 11 8.977 1.781 0.352 0.614 1.000 0.700 CB 1.058 11 residues pruned to eliminate duplicates Z: 14 10.779 1.718 0.211 0.871 0.923 0.923 N 1.135 14 residues pruned to eliminate duplicates Z: 10 8.550 1.745 0.374 0.839 1.000 0.889 CB 0.888 9 residues pruned to eliminate duplicates Z: 8 10.474 1.963 0.418 0.832 0.714 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 12 8.364 1.888 0.410 0.429 0.727 0.545 CB 1.402 12 residues pruned to eliminate duplicates Z: 8 11.973 2.065 0.409 0.588 1.000 1.000 CB 1.430 8 residues pruned to eliminate duplicates Z: 10 10.915 1.890 0.554 0.637 0.889 0.667 CB 1.226 10 residues pruned to eliminate duplicates Z: 11 10.901 1.853 0.561 0.602 0.800 0.500 CB 1.352 11 residues pruned to eliminate duplicates Z: 14 13.761 1.833 0.625 0.645 0.846 0.462 CB 1.323 14 residues pruned to eliminate duplicates Z: 11 18.032 2.072 0.292 0.910 1.000 0.900 CB 1.511 12 residues pruned to eliminate duplicates Z: 18 11.364 1.728 0.263 0.858 0.882 0.765 CB 1.055 16 residues pruned to eliminate duplicates Z: 12 14.325 1.930 0.494 0.890 0.909 0.818 CB 1.186 12 residues pruned to eliminate duplicates Z: 12 14.856 1.863 0.620 0.798 0.909 0.636 CB 1.258 12 residues pruned to eliminate duplicates Z: 13 11.313 1.963 0.488 0.673 0.833 0.500 CB 1.143 13 residues pruned to eliminate duplicates Z: 10 8.256 1.835 0.541 0.472 0.778 0.222 CB 1.287 10 residues pruned to eliminate duplicates Z: 10 8.788 1.907 0.376 0.491 0.778 0.556 CB 1.449 10 residues pruned to eliminate duplicates Z: 7 3.303 2.088 0.224 0.412 0.500 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 7 7.027 1.765 0.739 0.652 0.667 0.500 N 1.217 7 residues pruned to eliminate duplicates Z: 24 15.441 2.060 0.511 0.532 0.870 0.478 CB 1.153 26 residues pruned to eliminate duplicates Z: 10 5.972 1.642 0.448 0.697 0.778 0.556 CB 0.900 10 residues pruned to eliminate duplicates Z: 20 14.548 2.015 0.358 0.456 0.947 0.368 CB 1.347 20 residues pruned to eliminate duplicates 8 1.002 1.604 0.363 0.201 0.571 0.000 CB 0.433 ? Z: 14 8.446 1.946 0.154 0.517 0.846 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 23 14.970 2.104 0.652 0.465 0.864 0.318 CB 1.102 23 residues pruned to eliminate duplicates Z: 11 12.297 2.171 0.573 0.709 1.000 0.700 CB 0.942 11 residues pruned to eliminate duplicates Z: 21 12.827 2.029 0.532 0.523 0.900 0.400 CB 1.002 21 residues pruned to eliminate duplicates Z: 12 12.939 2.223 0.561 0.584 0.818 0.455 CB 1.268 12 residues pruned to eliminate duplicates Z: 21 11.999 2.049 0.571 0.453 0.850 0.550 CB 1.029 21 residues pruned to eliminate duplicates Z: 20 16.569 2.133 0.697 0.536 0.895 0.421 CB 1.133 20 residues pruned to eliminate duplicates Z: 9 11.764 2.321 0.582 0.772 1.000 0.750 CB 0.891 9 residues pruned to eliminate duplicates Z: 22 13.809 2.106 0.707 0.504 0.857 0.381 CB 0.974 22 residues pruned to eliminate duplicates Z: 10 23.537 2.359 0.810 0.685 1.000 0.667 CB 1.550 10 residues pruned to eliminate duplicates Z: 13 13.640 2.195 0.711 0.542 0.917 0.500 CB 1.098 12 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 7 E: 6 F: 7 G: 10 H: 6 I: 6 J: 14 K: 8 L: 37 M: 13 N: 8 O: 6 P: 9 Q: 8 R: 9 S: 23 T: 8 U: 6 V: 9 W: 14 X: 18 Y: 9 Z: 29 Z: 9 CC for partial structure against native data = 16.60 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.557, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.684, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3499 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 659 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.788 1.938 0.249 0.485 0.750 0.625 CB 1.342 B: 21 40.228 2.385 0.671 0.839 0.950 0.750 CB 1.774 C: 16 34.038 2.369 0.664 0.789 0.933 0.733 CB 1.853 16 residues pruned to eliminate duplicates D: 10 12.307 2.007 0.460 0.624 0.889 0.444 CB 1.401 9 residues pruned to eliminate duplicates E: 26 10.367 1.826 0.342 0.308 0.880 0.480 CB 1.190 24 residues pruned to eliminate duplicates F: 18 11.762 2.054 0.472 0.392 0.882 0.588 CB 1.200 18 residues pruned to eliminate duplicates G: 21 38.178 2.323 0.819 0.815 0.850 0.500 CB 1.808 21 residues pruned to eliminate duplicates H: 22 39.804 2.293 0.527 0.862 1.000 0.905 CB 1.821 22 residues pruned to eliminate duplicates I: 10 13.773 2.305 0.162 0.861 0.889 0.889 CB 1.417 J: 22 42.937 2.288 0.736 0.881 0.905 0.762 CB 1.888 22 residues pruned to eliminate duplicates K: 22 41.007 2.303 0.694 0.879 0.952 0.905 CB 1.745 22 residues pruned to eliminate duplicates L: 20 44.052 2.363 0.879 0.907 1.000 0.947 CB 1.618 20 residues pruned to eliminate duplicates M: 7 11.614 2.198 0.439 0.788 0.833 0.833 CB 1.396 N: 16 13.094 2.251 0.478 0.840 0.933 0.800 CB 0.813 O: 8 10.771 1.838 0.735 0.855 0.714 0.571 CB 1.319 P: 7 2.024 1.807 0.416 0.240 0.833 0.333 CB 0.523 Q: 9 5.606 1.730 0.396 0.401 0.750 0.375 N 1.214 R: 7 6.198 1.885 0.020 0.642 0.833 0.833 CB 1.383 7 residues pruned to eliminate duplicates S: 21 40.246 2.338 0.537 0.868 0.950 0.900 CB 1.927 21 residues pruned to eliminate duplicates T: 11 8.152 1.656 0.266 0.624 0.800 0.500 CB 1.368 U: 6 11.200 2.071 0.207 0.771 1.000 0.800 CB 1.576 V: 16 17.670 2.187 0.040 0.882 0.933 0.933 CB 1.556 10 residues pruned to eliminate duplicates W: 8 6.800 1.623 0.807 0.562 0.857 0.714 CB 0.963 X: 22 21.389 2.074 0.372 0.873 1.000 0.905 CB 1.194 16 residues pruned to eliminate duplicates Y: 13 8.217 1.823 0.463 0.315 0.833 0.417 CB 1.310 Z: 8 8.216 1.735 0.110 0.780 1.000 0.714 CB 1.259 Z: 21 47.384 2.338 0.618 0.918 1.000 1.000 CB 1.976 21 residues pruned to eliminate duplicates Z: 21 44.847 2.437 0.705 0.823 0.950 0.650 CB 1.920 21 residues pruned to eliminate duplicates Z: 8 7.698 2.080 0.389 0.736 0.714 0.714 CB 1.141 8 residues pruned to eliminate duplicates Z: 8 11.176 1.821 0.419 0.861 1.000 0.857 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 7.885 1.652 0.660 0.660 0.857 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 15 29.026 2.335 0.927 0.836 0.786 0.429 CB 1.642 15 residues pruned to eliminate duplicates Z: 6 6.071 1.828 0.491 0.528 0.800 0.600 CB 1.211 Z: 7 5.846 1.683 1.103 0.590 0.500 0.500 N 1.237 Z: 9 14.085 2.301 0.823 0.839 0.875 0.750 CB 1.014 Z: 6 8.115 1.931 0.507 0.518 1.000 0.800 CB 1.226 Z: 12 5.953 1.787 0.612 0.669 0.818 0.727 CB 0.651 12 residues pruned to eliminate duplicates Z: 10 5.627 1.920 -0.070 0.822 1.000 0.889 CB 0.795 Z: 21 39.495 2.322 0.675 0.825 1.000 0.750 CB 1.714 21 residues pruned to eliminate duplicates Z: 22 25.739 2.168 0.463 0.882 1.000 0.762 CB 1.282 35 residues pruned to eliminate duplicates Z: 8 8.746 2.111 0.255 0.395 0.857 0.429 N 1.626 Z: 7 9.442 1.793 0.381 0.832 1.000 0.833 CB 1.168 Z: 6 4.191 1.991 0.009 0.606 0.800 0.600 CB 1.055 Z: 6 10.528 1.817 0.692 0.594 1.000 0.800 CB 1.399 Z: 21 31.388 2.261 0.658 0.841 0.950 0.650 CB 1.471 21 residues pruned to eliminate duplicates Z: 20 53.298 2.441 0.882 0.899 0.947 0.842 CB 2.008 20 residues pruned to eliminate duplicates Z: 23 28.512 2.153 0.423 0.839 0.955 0.636 CB 1.552 29 residues pruned to eliminate duplicates Z: 13 9.800 1.835 0.585 0.788 0.917 0.750 CB 0.824 Z: 11 8.849 1.991 -0.016 0.619 1.000 0.800 CB 1.277 Z: 8 6.279 1.720 0.125 0.605 0.857 0.429 CB 1.296 Z: 6 6.351 1.881 0.185 0.868 1.000 0.600 CB 0.931 5 residues pruned to eliminate duplicates Z: 12 13.044 2.307 0.056 0.773 0.818 0.727 CB 1.550 12 residues pruned to eliminate duplicates Z: 7 7.882 1.975 0.171 0.860 0.833 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 6 7.621 1.918 0.765 0.482 0.800 0.600 CB 1.282 8 residues pruned to eliminate duplicates Z: 15 7.525 1.637 0.498 0.316 0.786 0.500 O 1.278 13 residues pruned to eliminate duplicates Z: 22 46.042 2.306 0.787 0.844 0.952 0.762 CA 1.905 35 residues pruned to eliminate duplicates Z: 21 29.123 2.370 0.254 0.885 0.950 0.850 CB 1.665 21 residues pruned to eliminate duplicates Z: 7 3.970 1.885 0.395 0.669 0.667 0.667 CB 0.791 7 residues pruned to eliminate duplicates Z: 10 4.638 1.860 0.377 0.347 0.667 0.667 CB 1.069 10 residues pruned to eliminate duplicates Z: 8 11.557 2.220 -0.014 0.642 1.000 0.714 N 1.746 9 residues pruned to eliminate duplicates Z: 6 2.354 1.253 0.651 0.534 0.800 0.600 CB 0.615 Z: 23 30.720 2.249 0.338 0.786 0.909 0.682 CB 1.861 23 residues pruned to eliminate duplicates Z: 22 34.083 2.331 0.354 0.824 1.000 0.810 CB 1.780 22 residues pruned to eliminate duplicates Z: 11 19.244 2.118 1.049 0.807 1.000 0.700 CB 1.073 11 residues pruned to eliminate duplicates Z: 16 16.083 1.856 0.413 0.836 0.933 0.667 CB 1.270 9 residues pruned to eliminate duplicates Z: 8 3.664 1.790 -0.001 0.438 0.714 0.714 CB 1.157 Z: 8 10.790 1.953 0.393 0.710 1.000 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 4.227 1.767 0.178 0.371 0.875 0.500 CB 0.941 Z: 6 2.666 1.613 0.190 0.602 0.800 0.600 CB 0.704 6 residues pruned to eliminate duplicates Z: 9 11.511 2.020 0.287 0.504 1.000 0.625 CB 1.559 5 residues pruned to eliminate duplicates Z: 7 6.081 1.824 0.099 0.418 1.000 0.500 N 1.350 7 residues pruned to eliminate duplicates Z: 6 6.792 1.825 0.366 0.610 0.800 0.400 CB 1.372 Z: 6 3.343 1.579 0.013 0.417 0.800 0.400 CB 1.275 Z: 10 7.787 2.109 0.279 0.841 1.000 0.778 CB 0.718 12 residues pruned to eliminate duplicates Z: 7 7.358 2.096 0.282 0.858 1.000 0.667 CB 0.823 Z: 9 5.572 1.665 0.151 0.342 0.875 0.375 N 1.395 9 residues pruned to eliminate duplicates Z: 8 6.446 1.966 0.304 0.400 0.857 0.429 CB 1.233 Z: 21 49.009 2.367 0.812 0.867 1.000 0.900 CB 1.869 22 residues pruned to eliminate duplicates Z: 7 3.328 1.762 -0.038 0.278 0.833 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 8 10.579 1.989 0.353 0.577 1.000 0.714 CB 1.381 10 residues pruned to eliminate duplicates Z: 6 4.547 1.793 -0.016 0.745 0.800 0.600 O 1.157 Z: 22 24.684 2.094 0.569 0.840 0.952 0.810 CB 1.284 22 residues pruned to eliminate duplicates Z: 10 5.916 1.918 0.302 0.337 0.778 0.667 N 1.213 8 residues pruned to eliminate duplicates Z: 12 9.279 2.031 0.113 0.875 1.000 0.909 CB 0.900 12 residues pruned to eliminate duplicates Z: 8 6.537 1.713 0.553 0.781 0.571 0.286 CB 1.269 8 residues pruned to eliminate duplicates Z: 15 10.817 1.813 0.274 0.479 0.857 0.786 N 1.491 16 residues pruned to eliminate duplicates Z: 23 24.441 2.100 0.393 0.797 0.955 0.818 CB 1.439 23 residues pruned to eliminate duplicates Z: 11 5.040 1.668 0.104 0.456 0.900 0.400 CB 1.006 11 residues pruned to eliminate duplicates Z: 6 5.895 1.753 0.243 0.648 0.800 0.600 N 1.317 6 residues pruned to eliminate duplicates Z: 7 10.060 1.994 0.594 0.828 1.000 0.833 CB 0.973 Z: 6 3.556 1.721 -0.266 0.680 1.000 0.600 CB 1.067 Z: 18 32.773 2.376 0.464 0.858 0.941 0.765 CB 1.788 18 residues pruned to eliminate duplicates Z: 9 5.888 1.858 0.088 0.472 0.875 0.750 CB 1.211 Z: 8 13.367 2.250 0.263 0.655 1.000 0.714 CB 1.540 8 residues pruned to eliminate duplicates Z: 6 3.510 1.883 0.199 0.435 1.000 0.400 CB 0.743 Z: 8 6.159 1.947 0.066 0.256 0.857 0.571 CB 1.731 Z: 10 8.618 1.733 0.199 0.466 1.000 0.444 N 1.431 Z: 7 6.015 1.878 0.494 0.393 0.667 0.167 CB 1.471 Z: 10 10.480 2.077 0.045 0.620 0.889 0.778 CB 1.618 11 residues pruned to eliminate duplicates Z: 6 4.330 1.536 0.303 0.384 1.000 0.600 O 1.095 Z: 8 6.588 1.859 0.484 0.562 0.857 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 7 4.528 2.021 -0.047 0.424 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 26 6.725 1.744 0.184 0.340 0.800 0.400 CB 0.969 19 residues pruned to eliminate duplicates Z: 6 4.310 1.949 -0.078 0.484 0.800 0.600 CB 1.363 6 residues pruned to eliminate duplicates Z: 7 6.458 1.934 0.196 0.809 1.000 0.833 CB 0.871 5 residues pruned to eliminate duplicates Z: 33 17.676 1.992 0.289 0.510 0.875 0.531 CB 1.378 33 residues pruned to eliminate duplicates Z: 6 5.342 1.715 0.618 0.360 0.800 0.400 CA 1.252 Z: 12 18.893 1.817 0.946 0.893 0.909 0.455 CB 1.272 12 residues pruned to eliminate duplicates Z: 18 9.635 1.992 0.622 0.430 0.706 0.529 CB 1.101 18 residues pruned to eliminate duplicates Z: 6 2.966 1.471 -0.022 0.483 1.000 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 9 2.740 1.717 1.095 0.187 0.500 0.375 N 0.784 Z: 6 2.029 1.450 -0.069 0.295 0.800 0.400 N 1.057 Z: 9 6.120 1.903 0.693 0.350 0.500 0.500 CB 1.581 9 residues pruned to eliminate duplicates Z: 9 2.939 1.707 0.323 0.397 0.500 0.375 CB 1.026 9 residues pruned to eliminate duplicates Z: 6 3.414 1.744 -0.046 0.532 0.800 0.400 N 1.112 Z: 10 7.422 1.823 0.751 0.600 0.667 0.333 N 1.057 10 residues pruned to eliminate duplicates Z: 21 35.716 2.363 0.609 0.811 0.900 0.850 CB 1.780 21 residues pruned to eliminate duplicates Z: 6 4.941 1.654 0.316 0.654 0.800 0.800 CB 1.099 Z: 6 4.736 1.664 0.819 0.406 0.600 0.600 CB 1.288 6 1.824 1.461 0.228 0.509 0.800 0.600 CB 0.563 ? Z: 14 4.529 1.800 0.027 0.495 0.692 0.538 CB 0.986 8 residues pruned to eliminate duplicates Z: 8 5.827 1.843 0.165 0.458 0.857 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 4.609 1.765 0.174 0.616 1.000 0.800 CB 0.891 Z: 7 4.449 1.785 0.590 0.864 1.000 0.833 CB 0.470 Z: 23 21.098 2.232 0.336 0.558 0.864 0.682 CB 1.649 23 residues pruned to eliminate duplicates Z: 12 5.793 1.712 0.368 0.343 0.727 0.364 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 2.380 2.016 0.727 0.179 0.429 0.429 CB 0.889 Z: 9 5.202 1.792 0.154 0.441 0.750 0.750 N 1.260 9 residues pruned to eliminate duplicates Z: 10 4.698 1.822 0.143 0.345 0.667 0.444 CB 1.336 Z: 8 9.306 1.827 0.311 0.493 1.000 0.571 N 1.480 11 residues pruned to eliminate duplicates Z: 6 3.124 1.471 0.258 0.409 0.800 0.400 O 1.038 Z: 7 4.846 1.637 0.073 0.809 1.000 0.500 CB 0.861 Z: 12 10.633 1.963 0.531 0.425 0.818 0.545 CB 1.411 11 residues pruned to eliminate duplicates 6 1.388 1.433 0.154 0.259 0.600 0.400 CB 0.824 ? Z: 6 3.240 1.544 0.800 0.428 0.600 0.400 CB 0.935 Z: 7 6.124 1.964 0.324 0.851 1.000 1.000 CB 0.712 7 residues pruned to eliminate duplicates Z: 12 13.403 1.870 0.466 0.833 1.000 0.727 CB 1.106 11 residues pruned to eliminate duplicates Z: 7 3.753 1.665 0.647 0.647 0.833 0.500 CB 0.584 6 1.723 1.242 -0.026 0.474 1.000 0.400 O 0.654 ? Z: 11 8.984 1.767 0.271 0.654 1.000 0.700 CB 1.097 Z: 6 2.686 1.551 0.077 0.344 0.800 0.600 CB 1.065 Z: 7 2.972 1.856 0.418 0.308 0.833 0.667 CB 0.684 Z: 11 4.577 1.616 0.505 0.273 0.600 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 10 11.921 1.599 0.494 0.829 1.000 0.667 N 1.252 7 residues pruned to eliminate duplicates 6 1.066 1.330 0.114 0.286 0.800 0.600 CB 0.512 ? Z: 6 5.041 1.674 0.552 0.592 0.800 0.600 CB 0.994 Z: 6 2.924 1.768 0.203 0.298 0.600 0.600 CB 1.284 Z: 13 3.188 1.523 -0.103 0.301 0.917 0.583 CB 0.918 13 residues pruned to eliminate duplicates Z: 6 7.108 2.217 0.072 0.605 0.800 0.600 CB 1.514 Z: 6 7.996 1.759 0.479 0.730 1.000 0.800 CB 1.117 6 residues pruned to eliminate duplicates Z: 11 10.250 1.868 0.652 0.736 0.900 0.700 CB 0.944 14 residues pruned to eliminate duplicates Z: 6 7.659 1.894 0.326 0.710 1.000 0.800 CB 1.127 Z: 6 4.384 2.106 0.481 0.731 1.000 0.600 CB 0.511 6 residues pruned to eliminate duplicates Z: 6 4.703 1.629 0.192 0.460 0.800 0.400 CA 1.410 6 residues pruned to eliminate duplicates Z: 11 7.256 1.888 0.014 0.411 1.000 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 17 4.445 1.492 0.319 0.306 0.688 0.312 CB 1.019 Z: 10 6.691 1.838 0.608 0.339 0.778 0.333 CB 1.156 10 residues pruned to eliminate duplicates Z: 9 14.675 1.966 0.429 0.879 1.000 0.875 CB 1.340 15 residues pruned to eliminate duplicates Z: 6 2.849 1.475 0.567 0.299 0.600 0.400 N 1.149 Z: 7 5.479 1.984 0.109 0.515 0.667 0.500 CB 1.502 7 residues pruned to eliminate duplicates Z: 11 8.530 1.691 0.194 0.776 0.900 0.700 CB 1.163 8 residues pruned to eliminate duplicates Z: 11 7.919 1.678 0.604 0.480 0.800 0.500 CB 1.186 11 residues pruned to eliminate duplicates Z: 14 9.341 1.628 0.650 0.485 0.923 0.308 CB 1.062 Z: 13 5.366 1.642 0.348 0.381 0.833 0.417 CB 0.953 Z: 15 4.919 1.604 0.569 0.223 0.714 0.429 CB 1.011 Z: 6 2.432 1.968 0.378 0.102 0.600 0.600 N 1.111 6 residues pruned to eliminate duplicates Z: 11 8.666 1.556 0.277 0.779 1.000 0.900 CB 1.079 11 residues pruned to eliminate duplicates Z: 12 9.728 1.780 0.285 0.766 1.000 0.727 CB 1.013 12 residues pruned to eliminate duplicates Z: 8 6.127 1.892 0.129 0.598 0.857 0.429 O 1.152 Z: 7 11.981 1.839 0.462 0.678 1.000 0.833 O 1.544 7 residues pruned to eliminate duplicates Z: 8 3.614 1.256 0.566 0.616 0.857 0.571 CB 0.725 Z: 7 5.642 1.156 0.929 0.618 1.000 0.500 CB 0.923 Z: 7 2.867 1.376 0.361 0.319 0.833 0.333 N 0.915 Z: 14 22.256 2.182 0.329 0.792 1.000 0.846 CB 1.648 20 residues pruned to eliminate duplicates Z: 6 3.574 1.688 0.290 0.535 0.800 0.400 CB 0.887 Z: 8 6.620 1.734 0.579 0.472 0.857 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 15 9.940 1.828 0.128 0.756 0.929 0.571 CB 1.105 15 residues pruned to eliminate duplicates Z: 8 6.005 1.541 0.629 0.358 0.857 0.286 N 1.230 Z: 8 3.909 1.400 0.330 0.465 0.857 0.429 CB 0.959 8 residues pruned to eliminate duplicates Z: 9 3.183 1.626 0.334 0.177 0.625 0.375 CB 1.227 5 residues pruned to eliminate duplicates Z: 9 4.492 1.483 0.558 0.326 0.750 0.500 CB 1.110 Z: 8 3.069 1.522 0.266 0.316 0.714 0.571 CB 1.034 Z: 6 3.085 1.284 0.581 0.299 1.000 0.600 CB 0.851 Z: 6 2.412 1.595 0.280 0.315 0.800 0.400 CB 0.810 Z: 9 2.423 1.416 0.112 0.475 0.750 0.750 CB 0.744 7 residues pruned to eliminate duplicates Z: 6 2.769 1.339 0.854 0.395 0.800 0.600 O 0.696 Z: 6 3.418 1.706 0.212 0.520 0.800 0.400 CB 0.907 Z: 7 13.352 1.818 0.657 0.669 1.000 0.833 CB 1.547 6 residues pruned to eliminate duplicates Z: 9 3.491 1.797 0.669 0.182 0.500 0.250 CB 1.207 Z: 13 7.087 1.824 0.197 0.402 0.833 0.333 CB 1.246 13 residues pruned to eliminate duplicates 7 1.567 1.248 0.987 0.304 0.500 0.333 O 0.642 ? Z: 7 5.151 1.717 0.611 0.464 0.667 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 6 2.897 1.406 0.410 0.291 0.800 0.600 CA 1.032 Z: 8 2.703 1.453 0.302 0.338 0.714 0.571 CB 0.902 Z: 7 2.862 1.442 0.369 0.317 0.833 0.667 CB 0.869 Z: 7 7.972 1.994 0.151 0.370 1.000 0.667 N 1.630 7 residues pruned to eliminate duplicates Z: 18 4.878 1.562 0.510 0.332 0.647 0.235 CB 0.932 Z: 6 2.983 1.462 1.126 0.675 0.800 0.400 CB 0.457 Z: 9 3.847 1.549 0.479 0.456 0.625 0.500 CB 0.994 Z: 16 18.637 2.079 0.848 0.632 0.733 0.333 N 1.508 16 residues pruned to eliminate duplicates Z: 6 3.284 1.260 0.560 0.411 1.000 0.200 O 0.820 Using tripeptides from previous cycle as seeds Z: 7 3.382 1.314 -0.015 0.509 1.000 0.500 N 1.056 Z: 6 4.058 1.599 0.262 0.330 0.800 0.400 N 1.355 13 residues pruned to eliminate duplicates Z: 8 6.894 1.928 0.225 0.498 0.857 0.143 CB 1.290 16 residues pruned to eliminate duplicates 6 0.524 1.326 0.425 0.574 1.000 0.800 CB 0.116 ? Z: 6 3.536 1.377 0.453 0.644 0.600 0.600 CA 1.151 Z: 6 2.846 1.520 0.351 0.385 0.600 0.400 CB 1.167 Z: 6 4.841 1.711 0.541 0.296 1.000 0.400 O 1.031 6 residues pruned to eliminate duplicates Z: 12 13.894 2.106 0.414 0.485 0.909 0.636 CB 1.572 14 residues pruned to eliminate duplicates Z: 6 7.424 2.139 0.387 0.432 0.800 0.600 CB 1.501 Z: 6 3.304 1.603 0.030 0.261 1.000 0.600 N 1.176 Z: 22 33.218 2.332 0.371 0.830 1.000 0.857 CB 1.705 22 residues pruned to eliminate duplicates Z: 13 6.830 2.020 0.637 0.318 0.833 0.500 CB 0.875 Z: 20 40.939 2.477 0.355 0.912 1.000 0.947 CB 1.981 20 residues pruned to eliminate duplicates Z: 10 5.851 1.961 0.366 0.318 0.778 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 17 15.937 2.025 0.530 0.530 0.875 0.812 CB 1.426 17 residues pruned to eliminate duplicates Z: 24 30.756 2.350 0.334 0.740 1.000 0.783 CB 1.651 24 residues pruned to eliminate duplicates Z: 15 16.050 2.207 0.695 0.520 0.857 0.571 CB 1.311 15 residues pruned to eliminate duplicates Z: 25 31.335 2.362 0.462 0.674 0.958 0.708 CB 1.646 25 residues pruned to eliminate duplicates Z: 17 28.965 2.198 0.771 0.664 0.938 0.812 CB 1.704 30 residues pruned to eliminate duplicates Z: 26 34.748 2.313 0.512 0.702 0.960 0.680 CB 1.723 22 residues pruned to eliminate duplicates Z: 21 51.720 2.357 0.756 0.908 1.000 0.850 N 1.984 25 residues pruned to eliminate duplicates Z: 21 41.300 2.392 0.623 0.853 0.900 0.900 CA 1.953 21 residues pruned to eliminate duplicates Z: 25 39.429 2.374 0.628 0.715 1.000 0.917 CB 1.715 25 residues pruned to eliminate duplicates Z: 24 37.305 2.414 0.462 0.747 1.000 0.913 CB 1.768 24 residues pruned to eliminate duplicates Z: 25 35.874 2.372 0.520 0.731 0.958 0.833 CB 1.721 25 residues pruned to eliminate duplicates Z: 26 32.925 2.307 0.494 0.690 0.960 0.800 CB 1.673 26 residues pruned to eliminate duplicates Z: 25 40.406 2.399 0.643 0.715 1.000 0.792 CB 1.723 25 residues pruned to eliminate duplicates Z: 25 37.767 2.377 0.651 0.703 1.000 0.750 CB 1.633 25 residues pruned to eliminate duplicates Z: 23 35.181 2.390 0.548 0.731 0.955 0.727 CB 1.725 23 residues pruned to eliminate duplicates Z: 22 28.388 2.308 0.671 0.577 0.857 0.619 CB 1.740 22 residues pruned to eliminate duplicates Z: 25 40.737 2.382 0.644 0.733 1.000 0.833 CB 1.722 22 residues pruned to eliminate duplicates Z: 23 44.713 2.365 0.694 0.787 1.000 0.909 CB 1.849 23 residues pruned to eliminate duplicates Z: 32 31.818 2.269 0.489 0.612 0.935 0.774 CB 1.626 32 residues pruned to eliminate duplicates Z: 7 2.869 1.773 -0.180 0.398 0.833 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 9 2.947 1.585 -0.102 0.343 1.000 0.375 CB 0.868 4 residues pruned to eliminate duplicates Z: 7 6.143 1.455 0.897 0.478 0.833 0.500 C 1.115 9 residues pruned to eliminate duplicates Z: 6 6.130 1.527 0.599 0.514 1.000 0.400 N 1.107 Z: 6 3.405 1.630 0.623 0.269 0.600 0.200 CB 1.248 5 residues pruned to eliminate duplicates Z: 6 10.281 2.139 0.027 0.850 1.000 1.000 CB 1.551 6 residues pruned to eliminate duplicates Z: 8 8.542 2.006 0.139 0.459 1.000 1.000 CB 1.473 8 residues pruned to eliminate duplicates Z: 7 11.724 1.921 0.398 0.751 1.000 0.833 CB 1.425 7 residues pruned to eliminate duplicates Z: 7 10.116 2.014 0.460 0.512 1.000 1.000 CB 1.388 7 residues pruned to eliminate duplicates Z: 8 11.924 1.999 0.461 0.570 1.000 0.857 N 1.442 7 residues pruned to eliminate duplicates Z: 6 2.337 1.518 0.221 0.260 0.800 0.000 CB 0.928 Z: 6 5.391 1.534 0.967 0.646 0.600 0.600 N 1.162 4 residues pruned to eliminate duplicates Z: 8 5.240 1.523 0.475 0.449 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 6 6.846 2.024 0.651 0.253 0.800 0.200 N 1.520 Z: 7 5.347 1.539 0.398 0.335 1.000 0.333 N 1.216 7 residues pruned to eliminate duplicates Z: 11 7.176 1.829 0.248 0.421 1.000 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 5.337 1.879 0.273 0.369 0.778 0.444 CB 1.101 Z: 19 20.185 2.114 0.545 0.722 0.833 0.722 CB 1.430 19 residues pruned to eliminate duplicates Z: 21 11.075 2.015 0.320 0.451 0.700 0.450 CB 1.398 21 residues pruned to eliminate duplicates Z: 14 10.250 2.074 0.126 0.647 0.846 0.538 CB 1.254 14 residues pruned to eliminate duplicates Z: 11 16.489 2.330 0.424 0.817 0.800 0.600 CB 1.492 11 residues pruned to eliminate duplicates Z: 12 15.558 2.189 0.261 0.837 1.000 0.545 CB 1.271 12 residues pruned to eliminate duplicates Z: 22 11.267 2.010 0.572 0.393 0.667 0.381 CB 1.307 22 residues pruned to eliminate duplicates Z: 13 12.480 2.082 0.508 0.468 0.750 0.417 CB 1.581 13 residues pruned to eliminate duplicates Z: 19 14.340 2.192 0.436 0.578 0.778 0.556 CB 1.281 19 residues pruned to eliminate duplicates Z: 18 23.672 2.152 0.542 0.737 0.882 0.588 CB 1.585 18 residues pruned to eliminate duplicates Z: 21 26.021 2.176 0.437 0.867 1.000 0.850 CB 1.361 21 residues pruned to eliminate duplicates Z: 18 19.649 2.196 0.686 0.785 0.647 0.412 CB 1.548 18 residues pruned to eliminate duplicates Z: 22 25.711 2.210 0.357 0.774 1.000 0.762 CB 1.469 22 residues pruned to eliminate duplicates Z: 8 7.325 1.971 0.367 0.573 0.857 0.714 N 1.117 8 residues pruned to eliminate duplicates Z: 19 20.844 2.186 0.563 0.573 0.944 0.667 CB 1.419 19 residues pruned to eliminate duplicates Z: 12 12.041 2.006 0.719 0.594 0.727 0.364 CB 1.323 12 residues pruned to eliminate duplicates Z: 8 6.621 2.040 0.823 0.366 0.571 0.143 CB 1.359 8 residues pruned to eliminate duplicates Z: 8 8.218 2.078 1.101 0.313 0.571 0.143 CB 1.532 8 residues pruned to eliminate duplicates Z: 12 14.528 1.995 1.096 0.556 0.727 0.364 CB 1.365 12 residues pruned to eliminate duplicates Z: 20 16.897 1.954 0.770 0.535 0.842 0.474 N 1.286 20 residues pruned to eliminate duplicates Z: 9 15.616 1.938 0.829 0.713 1.000 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 24 25.626 2.035 0.655 0.795 0.913 0.522 CB 1.342 24 residues pruned to eliminate duplicates Z: 9 6.066 1.558 0.480 0.383 1.000 0.500 CB 1.053 Z: 6 13.176 2.052 0.529 0.866 1.000 0.800 CB 1.374 13 residues pruned to eliminate duplicates Z: 8 11.725 1.669 0.737 0.723 1.000 0.571 CB 1.250 8 residues pruned to eliminate duplicates Z: 6 7.624 1.880 0.403 0.686 1.000 0.800 N 1.090 6 residues pruned to eliminate duplicates Z: 8 11.184 1.795 0.551 0.835 1.000 0.714 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 7.571 2.054 0.641 0.628 0.600 0.400 CB 1.484 6 residues pruned to eliminate duplicates Z: 9 12.443 2.136 0.478 0.714 0.875 0.375 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 18.080 2.032 0.933 0.826 0.875 0.625 CB 1.403 9 residues pruned to eliminate duplicates Z: 9 19.059 2.079 0.661 0.870 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 9 16.637 2.036 0.723 0.834 0.875 0.625 CB 1.437 9 residues pruned to eliminate duplicates Z: 9 14.231 2.031 0.593 0.745 0.875 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 10 8.302 1.814 0.633 0.681 0.667 0.333 CB 1.186 10 residues pruned to eliminate duplicates Z: 13 8.121 2.066 0.065 0.473 0.917 0.333 CB 1.195 13 residues pruned to eliminate duplicates Z: 15 9.345 1.963 0.329 0.465 0.786 0.357 CB 1.262 15 residues pruned to eliminate duplicates Z: 14 9.871 1.953 0.110 0.509 1.000 0.615 CB 1.252 15 residues pruned to eliminate duplicates Z: 6 3.171 1.736 0.034 0.283 1.000 0.600 CB 1.009 6 residues pruned to eliminate duplicates Z: 9 11.010 2.188 0.175 0.631 0.875 0.750 CB 1.529 10 residues pruned to eliminate duplicates Z: 8 10.267 1.467 0.888 0.776 1.000 0.857 CB 1.098 Z: 6 12.294 1.744 1.166 0.753 1.000 0.800 CB 1.161 6 residues pruned to eliminate duplicates Z: 14 9.595 1.655 0.428 0.477 0.846 0.462 CB 1.362 22 residues pruned to eliminate duplicates Z: 9 15.265 1.860 0.343 0.892 1.000 0.875 N 1.553 9 residues pruned to eliminate duplicates Z: 16 16.424 1.822 0.686 0.621 0.867 0.467 CB 1.420 16 residues pruned to eliminate duplicates Z: 12 8.563 1.738 0.574 0.546 0.818 0.455 CB 1.103 12 residues pruned to eliminate duplicates Z: 11 6.781 1.885 0.792 0.334 0.700 0.400 N 1.087 11 residues pruned to eliminate duplicates Z: 11 10.508 2.042 0.648 0.510 0.800 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 15 13.753 1.856 0.659 0.589 0.857 0.643 CB 1.279 15 residues pruned to eliminate duplicates Z: 11 12.297 1.930 0.774 0.706 1.000 0.700 CB 0.942 11 residues pruned to eliminate duplicates Z: 11 12.542 1.770 1.118 0.715 0.900 0.400 CB 0.967 11 residues pruned to eliminate duplicates Z: 14 11.767 1.818 0.843 0.610 0.846 0.615 CB 1.037 14 residues pruned to eliminate duplicates Z: 14 11.829 1.889 0.522 0.772 0.769 0.385 CB 1.166 14 residues pruned to eliminate duplicates Z: 16 13.445 1.828 0.937 0.610 0.800 0.600 N 1.104 16 residues pruned to eliminate duplicates Z: 13 14.229 1.918 0.608 0.785 0.917 0.667 CB 1.130 11 residues pruned to eliminate duplicates Z: 10 12.232 1.946 0.547 0.733 1.000 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 11 6.293 2.108 0.017 0.446 0.800 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 10 7.497 2.132 0.281 0.465 0.778 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 10 8.081 2.087 0.149 0.421 0.889 0.667 CB 1.372 9 residues pruned to eliminate duplicates Z: 7 11.783 1.975 0.301 0.701 1.000 0.833 CB 1.557 7 residues pruned to eliminate duplicates Z: 14 10.503 1.821 0.418 0.576 0.923 0.538 CB 1.136 12 residues pruned to eliminate duplicates Z: 9 17.678 1.846 0.677 0.858 1.000 0.875 CB 1.487 14 residues pruned to eliminate duplicates Z: 8 9.694 1.737 0.416 0.823 0.857 0.714 N 1.313 8 residues pruned to eliminate duplicates Z: 10 10.756 1.884 0.633 0.569 1.000 0.444 CB 1.091 11 residues pruned to eliminate duplicates Z: 12 19.304 1.940 0.448 0.880 1.000 0.727 CB 1.500 12 residues pruned to eliminate duplicates Z: 14 18.112 1.855 0.679 0.856 0.923 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 14 21.837 1.931 0.860 0.792 1.000 0.615 CB 1.305 14 residues pruned to eliminate duplicates Z: 12 16.192 1.939 0.722 0.849 0.909 0.909 CB 1.193 12 residues pruned to eliminate duplicates Z: 13 16.564 1.944 0.588 0.813 0.917 0.417 CB 1.287 13 residues pruned to eliminate duplicates Z: 16 15.119 1.914 0.445 0.738 0.867 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 9 7.040 2.056 0.448 0.510 0.625 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 19 8.854 1.867 0.495 0.397 0.667 0.500 CB 1.251 19 residues pruned to eliminate duplicates Z: 9 7.764 1.970 0.399 0.537 0.750 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 14 4.515 1.733 0.069 0.475 0.692 0.231 CB 1.002 14 residues pruned to eliminate duplicates Z: 15 5.173 1.809 0.394 0.424 0.571 0.357 CB 1.038 15 residues pruned to eliminate duplicates Z: 10 7.684 1.962 0.530 0.495 0.667 0.556 CB 1.286 10 residues pruned to eliminate duplicates Z: 9 6.371 1.974 0.577 0.434 0.750 0.375 CB 1.033 Z: 11 11.116 2.197 0.558 0.712 1.000 0.900 CB 0.847 11 residues pruned to eliminate duplicates Z: 13 11.645 2.064 0.713 0.702 1.000 0.583 CB 0.791 10 residues pruned to eliminate duplicates Z: 10 11.754 2.151 0.356 0.767 1.000 0.444 CB 1.061 10 residues pruned to eliminate duplicates Z: 15 8.945 2.028 0.584 0.471 0.929 0.571 CB 0.825 15 residues pruned to eliminate duplicates Z: 9 16.039 2.367 0.531 0.711 1.000 0.750 CB 1.291 9 residues pruned to eliminate duplicates Z: 11 14.784 2.092 0.792 0.628 0.900 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 13.436 2.278 0.573 0.653 1.000 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 14 8.991 1.997 0.575 0.521 0.846 0.615 CB 0.918 14 residues pruned to eliminate duplicates Z: 12 9.800 2.136 0.390 0.573 0.818 0.545 CB 1.134 12 residues pruned to eliminate duplicates Z: 13 9.806 2.042 0.427 0.544 0.917 0.417 CB 1.015 13 residues pruned to eliminate duplicates Z: 12 10.445 2.113 0.456 0.609 0.909 0.545 CB 1.015 12 residues pruned to eliminate duplicates Z: 9 15.411 2.114 0.813 0.633 1.000 0.250 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 3.438 1.388 0.632 0.442 0.833 0.500 CB 0.790 6 residues pruned to eliminate duplicates Z: 7 2.253 1.640 0.509 0.356 1.000 0.333 CB 0.434 7 residues pruned to eliminate duplicates Z: 9 4.482 1.686 0.256 0.397 0.750 0.125 CB 1.111 6 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 10 D: 10 E: 10 F: 8 G: 8 H: 24 I: 13 J: 8 K: 8 L: 23 M: 9 N: 8 O: 9 P: 14 Q: 17 R: 15 S: 13 T: 21 U: 17 CC for partial structure against native data = 15.24 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.571, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.657, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3421 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 639 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 32.480 2.345 0.547 0.799 0.905 0.667 CB 1.663 B: 21 40.283 2.475 0.545 0.875 0.950 0.750 CB 1.803 21 residues pruned to eliminate duplicates C: 21 27.401 2.305 0.345 0.907 1.000 1.000 CB 1.405 D: 22 37.367 2.372 0.538 0.859 1.000 0.810 CB 1.645 22 residues pruned to eliminate duplicates E: 17 23.959 2.233 0.819 0.773 0.938 0.688 CB 1.235 17 residues pruned to eliminate duplicates F: 7 4.831 1.781 0.519 0.524 1.000 0.500 CB 0.712 G: 25 24.716 2.071 0.394 0.858 1.000 0.833 CB 1.287 22 residues pruned to eliminate duplicates H: 6 8.402 2.190 0.657 0.561 0.800 0.600 CB 1.219 I: 15 38.356 2.587 0.653 0.869 0.929 0.929 N 1.885 16 residues pruned to eliminate duplicates J: 6 13.832 2.301 0.163 0.870 1.000 1.000 CB 1.687 K: 12 14.315 2.401 0.355 0.889 1.000 0.727 CB 0.955 L: 9 20.801 2.196 0.691 0.797 0.875 0.500 CB 1.746 9 residues pruned to eliminate duplicates M: 21 20.699 1.962 0.360 0.833 0.950 0.800 CB 1.369 21 residues pruned to eliminate duplicates N: 22 23.972 2.290 0.285 0.901 1.000 0.952 CB 1.269 22 residues pruned to eliminate duplicates O: 23 31.213 2.312 0.675 0.740 0.955 0.727 CB 1.452 23 residues pruned to eliminate duplicates P: 11 17.144 1.893 0.698 0.868 0.900 0.600 CB 1.370 Q: 23 24.517 2.083 0.525 0.805 0.909 0.818 CB 1.387 23 residues pruned to eliminate duplicates R: 15 45.434 2.530 0.850 0.893 0.929 0.786 N 2.006 15 residues pruned to eliminate duplicates S: 10 6.446 1.703 0.414 0.366 0.889 0.667 CB 1.159 T: 6 4.009 1.815 0.108 0.482 0.600 0.600 N 1.514 U: 21 29.813 2.346 0.448 0.863 0.900 0.600 CB 1.599 22 residues pruned to eliminate duplicates V: 9 18.875 2.391 0.664 0.856 0.875 0.875 CB 1.414 W: 11 10.709 2.349 0.471 0.817 0.900 0.600 CB 0.827 17 residues pruned to eliminate duplicates X: 14 12.833 1.842 0.278 0.828 0.923 0.462 CB 1.234 13 residues pruned to eliminate duplicates Y: 9 10.379 2.050 0.302 0.548 1.000 0.625 N 1.311 Z: 8 7.615 2.032 0.373 0.588 0.714 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 23 30.435 2.209 0.487 0.812 0.909 0.773 CB 1.656 24 residues pruned to eliminate duplicates Z: 9 6.350 1.593 0.622 0.411 0.750 0.250 CB 1.272 Z: 23 30.434 2.216 0.555 0.744 0.909 0.682 CB 1.664 23 residues pruned to eliminate duplicates Z: 10 8.465 1.733 0.693 0.508 0.778 0.667 CB 1.227 Z: 22 17.183 2.171 -0.011 0.870 0.905 0.762 CB 1.409 21 residues pruned to eliminate duplicates Z: 20 38.483 2.314 0.649 0.873 1.000 0.842 CB 1.685 21 residues pruned to eliminate duplicates Z: 13 16.199 1.916 0.451 0.877 0.917 0.833 CB 1.332 12 residues pruned to eliminate duplicates Z: 8 5.639 1.905 0.278 0.399 0.857 0.429 N 1.136 Z: 22 35.576 2.329 0.650 0.798 0.857 0.714 CB 1.816 22 residues pruned to eliminate duplicates Z: 8 5.406 1.821 0.499 0.696 0.857 0.571 CB 0.730 Z: 13 21.101 2.149 0.571 0.840 0.917 0.833 CB 1.469 13 residues pruned to eliminate duplicates Z: 8 8.560 1.870 0.457 0.789 0.857 0.857 CB 1.074 7 residues pruned to eliminate duplicates Z: 22 31.252 2.309 0.428 0.917 0.952 0.905 CB 1.533 22 residues pruned to eliminate duplicates Z: 22 28.772 2.312 0.500 0.820 0.810 0.619 CB 1.694 21 residues pruned to eliminate duplicates Z: 15 31.652 2.400 0.854 0.741 0.786 0.643 N 1.951 15 residues pruned to eliminate duplicates Z: 13 7.620 1.773 0.824 0.295 0.750 0.333 CA 1.141 Z: 17 23.565 2.194 0.383 0.875 0.938 0.875 CB 1.506 17 residues pruned to eliminate duplicates Z: 13 18.383 1.924 0.617 0.799 1.000 0.750 CB 1.313 Z: 12 17.816 2.025 0.632 0.821 0.909 0.727 CB 1.354 14 residues pruned to eliminate duplicates Z: 6 3.650 1.947 -0.473 0.821 1.000 0.600 CB 1.205 Z: 6 3.828 1.796 -0.058 0.469 0.800 0.600 CB 1.307 Z: 23 21.690 2.248 0.354 0.686 0.818 0.591 CB 1.565 23 residues pruned to eliminate duplicates Z: 9 11.006 1.998 0.518 0.554 1.000 0.625 N 1.218 9 residues pruned to eliminate duplicates Z: 11 12.409 2.045 0.641 0.817 0.900 0.700 CB 0.986 10 residues pruned to eliminate duplicates Z: 7 7.034 2.027 0.789 0.705 0.667 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 12 15.061 1.973 0.725 0.761 1.000 0.727 CB 1.058 12 residues pruned to eliminate duplicates Z: 7 10.402 1.848 0.420 0.857 1.000 0.833 CB 1.192 Z: 22 31.318 2.289 0.360 0.834 0.952 0.857 CB 1.729 22 residues pruned to eliminate duplicates Z: 9 4.313 1.789 0.416 0.398 0.625 0.250 CB 1.072 9 residues pruned to eliminate duplicates Z: 8 9.833 1.893 0.491 0.859 1.000 0.857 CB 0.968 Z: 15 10.025 2.246 0.533 0.740 0.929 0.500 CB 0.675 11 residues pruned to eliminate duplicates Z: 6 4.489 1.756 0.900 0.299 0.600 0.600 CB 1.256 Z: 6 5.264 2.074 0.225 0.630 0.800 0.600 CB 1.026 6 residues pruned to eliminate duplicates Z: 9 9.256 1.538 0.480 0.776 1.000 0.500 CB 1.126 Z: 6 2.320 1.264 1.079 0.622 1.000 0.400 CB 0.352 Z: 6 4.285 1.640 0.386 0.292 0.800 0.600 O 1.331 6 1.900 1.585 -0.194 0.491 0.800 0.600 CB 0.839 ? Z: 10 14.604 1.796 0.882 0.780 0.889 0.667 N 1.266 10 residues pruned to eliminate duplicates Z: 19 11.459 2.044 0.770 0.828 0.944 0.667 CB 0.595 8 residues pruned to eliminate duplicates Z: 6 8.242 2.158 0.202 0.751 1.000 0.600 CB 1.136 5 residues pruned to eliminate duplicates Z: 6 8.944 1.900 0.530 0.579 0.800 0.800 CB 1.593 Z: 7 3.698 1.840 0.131 0.440 0.667 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 2.899 1.637 0.560 0.495 0.667 0.333 CB 0.698 Z: 11 8.942 2.042 0.584 0.872 0.900 0.800 CB 0.708 11 residues pruned to eliminate duplicates Z: 15 14.728 1.890 0.379 0.797 1.000 0.857 CB 1.164 15 residues pruned to eliminate duplicates Z: 7 7.763 1.742 0.150 0.809 1.000 0.667 N 1.208 6 residues pruned to eliminate duplicates Z: 6 4.466 1.561 0.574 0.458 0.800 0.400 CB 1.061 Z: 7 5.205 1.808 0.697 0.375 0.833 0.333 CB 0.950 Z: 16 38.384 2.344 1.011 0.841 0.933 0.867 N 1.680 16 residues pruned to eliminate duplicates Z: 8 15.105 2.094 0.370 0.758 1.000 0.857 CA 1.581 8 residues pruned to eliminate duplicates Z: 6 8.914 1.879 0.578 0.635 1.000 0.800 CB 1.185 6 residues pruned to eliminate duplicates Z: 9 5.569 1.908 0.249 0.491 0.875 0.375 CB 0.953 6 residues pruned to eliminate duplicates Z: 6 7.592 1.944 0.296 0.586 1.000 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 15 4.063 1.682 0.058 0.381 0.714 0.357 CB 0.969 Z: 6 2.666 1.600 0.311 0.427 1.000 0.800 CB 0.613 Z: 22 20.824 2.132 0.179 0.834 0.952 0.762 CB 1.422 22 residues pruned to eliminate duplicates Z: 6 4.647 2.159 0.298 0.847 1.000 0.800 CB 0.551 Z: 7 5.266 1.865 0.185 0.475 0.833 0.667 CB 1.198 Z: 23 25.583 2.123 0.693 0.849 0.909 0.636 CB 1.238 23 residues pruned to eliminate duplicates Z: 6 4.577 1.477 0.368 0.522 1.000 0.600 CB 0.991 Z: 22 32.799 2.380 0.287 0.857 0.952 0.810 CA 1.808 22 residues pruned to eliminate duplicates Z: 10 10.166 1.994 0.723 0.571 0.778 0.444 CB 1.184 14 residues pruned to eliminate duplicates Z: 8 3.224 1.693 -0.089 0.481 0.857 0.571 CB 0.939 Z: 8 4.447 1.598 0.390 0.322 0.857 0.714 CB 1.074 6 1.540 0.952 0.421 0.296 0.800 0.400 O 0.799 ? Z: 9 3.668 1.650 0.143 0.367 0.750 0.625 CB 1.058 Z: 11 11.133 1.768 0.476 0.756 1.000 0.700 N 1.074 11 residues pruned to eliminate duplicates Z: 12 10.248 2.216 0.310 0.751 1.000 0.727 CB 0.850 16 residues pruned to eliminate duplicates Z: 10 6.199 2.090 0.028 0.858 1.000 0.889 CB 0.708 Z: 8 5.180 1.810 0.495 0.421 0.857 0.571 CB 0.916 7 residues pruned to eliminate duplicates Z: 9 6.027 1.660 0.457 0.521 1.000 0.500 CB 0.863 Z: 9 4.162 2.077 0.051 0.486 0.625 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 12.813 2.205 0.051 0.812 1.000 0.833 CB 1.721 7 residues pruned to eliminate duplicates 6 1.545 0.995 1.048 0.485 0.800 0.400 N 0.431 ? 9 1.749 1.412 0.332 0.480 0.750 0.375 CB 0.447 ? Z: 7 5.204 1.578 0.076 0.755 1.000 0.833 CB 0.996 Z: 7 4.261 1.703 0.417 0.552 0.667 0.500 CB 1.028 Z: 6 6.546 1.727 0.668 0.826 1.000 0.800 CB 0.766 5 residues pruned to eliminate duplicates Z: 7 4.740 1.957 0.472 0.500 0.833 0.500 CB 0.806 7 residues pruned to eliminate duplicates Z: 17 8.180 1.685 0.277 0.396 0.812 0.250 CB 1.305 15 residues pruned to eliminate duplicates Z: 7 5.613 1.805 0.282 0.457 0.833 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 11 4.376 1.863 0.347 0.241 0.700 0.500 CB 1.063 Z: 14 13.810 1.835 0.695 0.803 1.000 0.692 CB 0.945 14 residues pruned to eliminate duplicates Z: 9 3.189 1.472 0.182 0.285 0.750 0.375 CB 1.101 Z: 8 3.890 1.815 0.580 0.318 0.714 0.571 CB 0.878 Z: 13 3.900 1.695 0.152 0.405 0.750 0.583 CB 0.849 Z: 8 7.708 2.028 0.877 0.585 0.857 0.571 CB 0.823 6 1.635 1.624 -0.164 0.423 0.600 0.400 CB 0.973 ? Z: 7 5.314 1.735 0.296 0.829 0.833 0.833 CB 0.872 8 residues pruned to eliminate duplicates Z: 10 4.840 1.739 0.531 0.265 0.556 0.222 C 1.425 Z: 10 2.922 1.728 0.881 0.229 0.556 0.222 CB 0.740 Z: 14 8.746 1.844 0.602 0.428 0.769 0.385 CB 1.150 5 residues pruned to eliminate duplicates Z: 10 7.387 1.889 -0.032 0.653 1.000 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 6 12.755 2.134 0.257 0.812 1.000 0.600 CB 1.621 6 residues pruned to eliminate duplicates Z: 9 4.343 2.247 0.242 0.506 0.875 0.625 CB 0.625 9 residues pruned to eliminate duplicates Z: 7 3.346 1.577 0.117 0.316 0.833 0.500 N 1.141 Z: 8 3.503 1.641 0.751 0.885 1.000 0.857 CB 0.333 8 residues pruned to eliminate duplicates Z: 19 18.135 2.068 0.600 0.795 0.778 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 11 9.119 1.760 0.428 0.606 0.900 0.400 CB 1.152 11 residues pruned to eliminate duplicates Z: 7 5.828 1.602 -0.049 0.750 1.000 0.667 N 1.250 Z: 9 5.552 2.020 0.806 0.889 1.000 0.750 CB 0.387 8 residues pruned to eliminate duplicates Z: 7 6.531 1.710 0.256 0.823 1.000 1.000 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 2.831 1.638 0.340 0.184 0.800 0.600 O 1.053 6 1.759 1.818 0.469 0.247 0.600 0.400 CB 0.657 ? Z: 7 4.522 1.845 -0.257 0.679 1.000 0.500 N 1.143 7 residues pruned to eliminate duplicates 6 1.169 1.202 0.164 0.297 0.600 0.600 CB 0.781 ? Z: 9 2.210 1.228 0.346 0.418 0.875 0.500 CB 0.588 Z: 17 11.656 1.997 0.625 0.649 0.625 0.375 CB 1.250 17 residues pruned to eliminate duplicates Z: 12 12.960 1.871 0.269 0.903 1.000 1.000 CB 1.173 12 residues pruned to eliminate duplicates Z: 9 9.495 2.063 0.438 0.675 0.750 0.625 CB 1.284 9 residues pruned to eliminate duplicates 6 1.861 1.503 -0.088 0.283 0.800 0.600 CB 0.970 ? Z: 10 8.848 1.872 0.340 0.378 0.889 0.444 CB 1.507 Z: 9 3.836 1.269 0.535 0.557 0.875 0.375 C 0.753 Z: 7 2.461 1.328 0.162 0.273 0.833 0.333 N 1.011 Z: 12 2.541 1.249 0.260 0.254 0.727 0.273 CB 0.887 Z: 21 20.690 2.027 0.473 0.779 0.850 0.450 CB 1.424 21 residues pruned to eliminate duplicates Z: 9 4.806 1.467 0.488 0.427 0.750 0.500 O 1.120 Z: 6 3.877 1.358 0.733 0.392 0.800 0.400 CB 1.032 Z: 10 12.540 1.806 0.808 0.786 0.889 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 4.034 1.686 0.238 0.463 0.714 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 6 2.697 1.662 0.032 0.100 0.800 0.200 C 1.465 Z: 19 7.607 1.811 0.510 0.378 0.833 0.167 CB 0.896 22 residues pruned to eliminate duplicates Z: 12 6.010 1.570 0.381 0.489 0.636 0.545 N 1.328 12 residues pruned to eliminate duplicates Z: 8 2.548 1.475 0.065 0.130 0.857 0.571 CB 1.135 Z: 10 6.648 1.870 0.177 0.380 0.889 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 10 5.810 1.736 0.604 0.531 0.778 0.556 CB 0.867 7 residues pruned to eliminate duplicates Z: 11 3.790 1.637 0.345 0.302 0.600 0.300 CB 1.132 11 residues pruned to eliminate duplicates Z: 9 5.374 1.565 0.420 0.365 0.875 0.625 CB 1.129 8 1.280 1.060 0.590 0.281 0.571 0.286 N 0.643 ? Z: 6 3.675 1.876 -0.277 0.484 1.000 0.600 CB 1.231 Z: 7 4.076 1.374 0.856 0.602 0.667 0.500 CA 0.888 7 1.585 1.252 0.387 0.238 0.667 0.500 CB 0.757 ? Z: 7 2.881 1.324 0.582 0.215 0.833 0.500 O 0.943 Z: 10 3.726 1.578 0.157 0.295 0.778 0.556 CB 1.100 9 residues pruned to eliminate duplicates Z: 6 3.346 1.586 0.078 0.386 1.000 0.600 N 0.987 Z: 7 2.522 1.204 0.278 0.387 1.000 0.500 N 0.754 Z: 10 3.993 1.679 1.047 0.163 0.556 0.333 N 1.052 Z: 6 4.308 1.598 0.993 0.456 0.600 0.400 O 1.054 Z: 17 5.721 1.809 0.315 0.312 0.812 0.500 CB 0.912 17 residues pruned to eliminate duplicates Z: 7 6.080 1.826 0.137 0.499 1.000 0.500 CB 1.197 Z: 11 3.362 1.544 0.271 0.161 0.800 0.300 N 1.024 Z: 8 5.858 1.693 0.259 0.383 1.000 0.571 CB 1.176 16 residues pruned to eliminate duplicates Z: 7 7.122 1.735 0.541 0.597 0.833 0.667 N 1.190 Z: 9 8.260 1.589 0.456 0.831 1.000 0.750 CB 0.948 9 residues pruned to eliminate duplicates Z: 10 3.867 1.371 0.526 0.425 0.667 0.556 CB 0.999 Z: 9 4.816 1.635 0.363 0.794 0.750 0.750 CB 0.787 9 residues pruned to eliminate duplicates 6 1.260 1.207 0.722 0.100 0.600 0.400 CA 0.753 ? Z: 9 2.667 1.385 0.214 0.218 0.750 0.625 N 1.041 Using tripeptides from previous cycle as seeds Z: 6 7.779 1.680 0.452 0.461 1.000 0.800 N 1.483 6 residues pruned to eliminate duplicates Z: 9 8.394 1.794 0.802 0.426 0.875 0.375 CB 1.133 9 residues pruned to eliminate duplicates Z: 7 11.736 1.949 0.768 0.616 0.833 0.667 CB 1.495 10 residues pruned to eliminate duplicates Z: 6 4.996 1.532 0.511 0.552 0.800 0.600 CB 1.147 6 1.651 1.730 -0.272 0.278 0.800 0.200 CB 0.942 ? Z: 6 3.150 1.334 0.367 0.482 0.800 0.800 CB 0.984 5 residues pruned to eliminate duplicates Z: 6 5.433 1.976 0.201 0.296 0.800 0.400 O 1.607 Z: 6 7.809 1.790 0.829 0.388 0.800 0.400 CA 1.500 Z: 11 16.069 2.208 0.193 0.818 1.000 0.700 CB 1.464 12 residues pruned to eliminate duplicates Z: 6 14.722 2.282 0.487 0.738 1.000 0.800 CB 1.568 6 residues pruned to eliminate duplicates Z: 11 4.579 1.821 0.548 0.370 0.800 0.600 CB 0.738 19 residues pruned to eliminate duplicates Z: 22 36.509 2.444 0.391 0.867 0.952 0.857 CB 1.801 24 residues pruned to eliminate duplicates Z: 21 43.213 2.478 0.435 0.907 1.000 0.850 CB 1.932 21 residues pruned to eliminate duplicates Z: 22 19.245 1.961 0.683 0.470 0.952 0.429 N 1.378 13 residues pruned to eliminate duplicates Z: 22 46.932 2.431 0.681 0.834 0.952 0.762 N 1.972 31 residues pruned to eliminate duplicates Z: 20 42.097 2.467 0.574 0.856 0.947 0.895 CB 1.935 20 residues pruned to eliminate duplicates Z: 18 36.718 2.532 0.640 0.704 0.941 0.706 N 1.892 15 residues pruned to eliminate duplicates Z: 21 34.627 2.424 0.428 0.845 0.900 0.650 CB 1.848 21 residues pruned to eliminate duplicates Z: 28 37.517 2.310 0.764 0.625 1.000 0.704 CB 1.575 28 residues pruned to eliminate duplicates Z: 23 37.303 2.271 0.706 0.822 0.955 0.682 N 1.627 23 residues pruned to eliminate duplicates Z: 18 34.001 2.537 0.699 0.634 0.882 0.647 CB 1.911 18 residues pruned to eliminate duplicates Z: 19 34.614 2.570 0.798 0.640 0.833 0.667 CB 1.858 19 residues pruned to eliminate duplicates Z: 29 36.661 2.307 0.622 0.627 0.929 0.714 CB 1.769 29 residues pruned to eliminate duplicates Z: 23 41.479 2.481 0.696 0.762 1.000 0.773 CB 1.665 24 residues pruned to eliminate duplicates Z: 21 48.964 2.470 0.729 0.893 1.000 0.850 CB 1.841 21 residues pruned to eliminate duplicates Z: 24 38.821 2.423 0.516 0.734 0.957 0.783 CB 1.868 24 residues pruned to eliminate duplicates Z: 22 33.439 2.370 0.858 0.559 0.810 0.524 CB 1.933 22 residues pruned to eliminate duplicates Z: 24 43.775 2.435 0.564 0.748 1.000 0.826 CB 1.920 24 residues pruned to eliminate duplicates Z: 30 31.414 2.241 0.545 0.575 0.931 0.655 CB 1.683 28 residues pruned to eliminate duplicates Z: 6 6.251 1.976 0.398 0.551 0.800 0.600 CB 1.203 Z: 6 7.157 1.917 0.345 0.675 0.800 0.600 CB 1.321 5 residues pruned to eliminate duplicates Z: 6 6.678 1.904 0.315 0.600 1.000 0.800 CB 1.085 7 residues pruned to eliminate duplicates Z: 7 10.255 1.913 0.415 0.642 1.000 0.667 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 3.266 1.600 0.315 0.168 0.800 0.400 CB 1.298 Z: 8 4.804 1.462 0.460 0.400 0.857 0.571 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 5.564 1.515 0.503 0.405 0.857 0.571 O 1.191 8 residues pruned to eliminate duplicates Z: 8 3.726 1.548 0.318 0.384 0.714 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 23 18.596 2.141 0.192 0.807 1.000 0.727 CB 1.189 23 residues pruned to eliminate duplicates Z: 10 6.521 2.039 0.641 0.667 0.444 0.222 N 1.253 9 residues pruned to eliminate duplicates Z: 19 18.045 2.204 0.137 0.866 0.944 0.833 CB 1.315 19 residues pruned to eliminate duplicates Z: 14 16.609 2.280 0.439 0.661 0.846 0.462 CB 1.428 15 residues pruned to eliminate duplicates Z: 20 20.836 2.228 0.161 0.866 1.000 0.842 CB 1.353 20 residues pruned to eliminate duplicates Z: 38 20.853 1.982 0.564 0.541 0.811 0.622 CB 1.310 27 residues pruned to eliminate duplicates Z: 21 36.746 2.335 0.538 0.846 1.000 0.800 CB 1.700 32 residues pruned to eliminate duplicates Z: 22 31.156 2.288 0.518 0.824 1.000 0.857 CB 1.479 22 residues pruned to eliminate duplicates Z: 20 21.158 2.275 0.273 0.772 0.947 0.789 CB 1.391 20 residues pruned to eliminate duplicates Z: 15 22.097 2.258 0.310 0.705 1.000 0.786 CB 1.657 15 residues pruned to eliminate duplicates Z: 22 15.603 2.198 0.289 0.549 0.810 0.571 CB 1.416 20 residues pruned to eliminate duplicates Z: 23 30.622 2.251 0.514 0.830 0.955 0.591 CB 1.509 24 residues pruned to eliminate duplicates Z: 21 32.709 2.359 0.398 0.862 1.000 0.800 CB 1.629 22 residues pruned to eliminate duplicates Z: 13 19.409 1.997 1.121 0.755 0.833 0.667 CB 1.265 12 residues pruned to eliminate duplicates Z: 22 33.620 2.279 0.612 0.831 0.905 0.571 CB 1.659 22 residues pruned to eliminate duplicates Z: 22 23.985 2.243 0.671 0.693 0.810 0.476 CB 1.446 22 residues pruned to eliminate duplicates Z: 9 14.482 2.203 0.986 0.679 0.750 0.625 N 1.323 9 residues pruned to eliminate duplicates Z: 16 12.053 1.878 0.845 0.532 0.800 0.467 CB 1.088 16 residues pruned to eliminate duplicates Z: 21 24.673 2.235 0.619 0.694 0.850 0.500 CB 1.502 21 residues pruned to eliminate duplicates Z: 22 15.479 1.901 0.739 0.619 0.762 0.381 N 1.198 22 residues pruned to eliminate duplicates Z: 20 31.741 2.298 0.706 0.830 0.895 0.474 CB 1.560 20 residues pruned to eliminate duplicates Z: 10 3.666 1.641 0.257 0.257 0.667 0.333 O 1.174 Z: 9 11.730 1.765 0.304 0.751 1.000 0.875 N 1.440 8 residues pruned to eliminate duplicates Z: 7 10.694 1.932 0.239 0.870 1.000 1.000 CB 1.332 7 residues pruned to eliminate duplicates Z: 10 8.540 1.724 0.304 0.559 1.000 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 10 10.114 1.763 0.421 0.569 1.000 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 9 14.304 1.853 0.632 0.662 1.000 0.375 CB 1.439 9 residues pruned to eliminate duplicates Z: 8 14.064 1.895 0.571 0.814 1.000 0.571 CB 1.359 8 residues pruned to eliminate duplicates Z: 8 10.502 2.123 0.262 0.823 0.857 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 9 14.183 2.028 0.500 0.643 1.000 0.375 CB 1.442 8 residues pruned to eliminate duplicates Z: 9 12.653 1.945 0.494 0.753 1.000 0.875 CB 1.229 9 residues pruned to eliminate duplicates Z: 8 16.898 2.004 0.932 0.784 1.000 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 17.826 2.086 0.799 0.813 0.875 0.875 CB 1.461 8 residues pruned to eliminate duplicates Z: 10 10.275 1.926 0.745 0.643 0.778 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 11 12.630 1.867 0.580 0.757 0.900 0.700 N 1.197 11 residues pruned to eliminate duplicates Z: 14 7.200 1.941 0.083 0.428 1.000 0.462 CB 1.024 16 residues pruned to eliminate duplicates Z: 6 4.052 1.416 0.583 0.343 0.800 0.400 C 1.198 6 residues pruned to eliminate duplicates Z: 8 11.961 2.073 0.261 0.648 1.000 0.714 N 1.506 8 residues pruned to eliminate duplicates Z: 9 12.400 2.048 0.252 0.667 1.000 0.500 CB 1.466 9 residues pruned to eliminate duplicates Z: 10 10.966 1.962 0.277 0.629 0.778 0.444 CB 1.661 10 residues pruned to eliminate duplicates Z: 11 8.949 1.962 0.298 0.496 0.800 0.500 CB 1.393 11 residues pruned to eliminate duplicates Z: 9 6.301 2.041 0.186 0.398 0.875 0.375 CB 1.170 9 residues pruned to eliminate duplicates Z: 15 9.269 1.822 0.310 0.521 0.857 0.429 CB 1.185 Z: 8 7.004 1.582 0.093 0.850 1.000 0.857 O 1.134 20 residues pruned to eliminate duplicates Z: 7 6.317 1.566 0.608 0.834 1.000 0.667 N 0.768 7 residues pruned to eliminate duplicates Z: 7 5.347 1.755 0.379 0.603 0.667 0.333 N 1.226 7 residues pruned to eliminate duplicates Z: 9 8.804 1.890 0.150 0.680 1.000 0.375 N 1.214 9 residues pruned to eliminate duplicates Z: 11 11.287 1.936 0.572 0.541 0.800 0.200 N 1.408 11 residues pruned to eliminate duplicates Z: 8 7.815 1.900 0.324 0.493 0.857 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 11 13.409 1.898 0.907 0.439 0.900 0.600 CB 1.386 11 residues pruned to eliminate duplicates Z: 15 9.258 1.764 0.373 0.659 0.857 0.643 CB 1.029 15 residues pruned to eliminate duplicates Z: 11 15.845 1.993 0.767 0.605 0.900 0.500 N 1.430 11 residues pruned to eliminate duplicates Z: 11 14.214 1.959 0.670 0.725 0.900 0.700 N 1.247 11 residues pruned to eliminate duplicates Z: 17 14.868 1.783 0.774 0.604 0.875 0.562 CB 1.216 17 residues pruned to eliminate duplicates Z: 16 19.618 1.847 0.952 0.716 1.000 0.600 CB 1.155 15 residues pruned to eliminate duplicates Z: 6 7.668 1.767 0.555 0.841 1.000 0.800 CB 0.931 6 residues pruned to eliminate duplicates Z: 10 5.551 1.578 0.317 0.680 0.778 0.333 N 0.970 9 residues pruned to eliminate duplicates Z: 13 16.665 1.878 0.698 0.845 0.917 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 11 8.267 1.775 0.517 0.570 0.700 0.300 N 1.297 11 residues pruned to eliminate duplicates Z: 15 11.228 1.608 0.734 0.619 0.786 0.286 N 1.224 15 residues pruned to eliminate duplicates Z: 8 15.420 1.862 0.616 0.844 1.000 0.714 CB 1.440 8 residues pruned to eliminate duplicates Z: 10 10.508 1.861 0.287 0.679 0.889 0.667 CB 1.395 10 residues pruned to eliminate duplicates Z: 14 17.516 1.942 0.560 0.817 0.923 0.692 CB 1.318 15 residues pruned to eliminate duplicates Z: 13 18.624 1.984 0.737 0.866 0.917 0.667 CB 1.245 13 residues pruned to eliminate duplicates Z: 9 9.362 2.000 0.497 0.709 0.875 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 15 20.299 1.948 0.720 0.820 0.929 0.714 CB 1.321 14 residues pruned to eliminate duplicates Z: 9 10.844 1.910 0.962 0.667 0.875 0.750 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 9.659 1.962 0.955 0.702 0.750 0.625 CB 0.988 9 residues pruned to eliminate duplicates Z: 11 11.396 1.799 0.776 0.708 0.900 0.700 CB 1.037 10 residues pruned to eliminate duplicates Z: 11 11.611 2.185 0.803 0.781 1.000 0.700 CB 0.728 10 residues pruned to eliminate duplicates Z: 8 21.352 2.355 0.775 0.841 1.000 0.714 CB 1.440 10 residues pruned to eliminate duplicates Z: 12 11.852 1.946 0.772 0.858 0.909 0.727 CB 0.840 10 residues pruned to eliminate duplicates Z: 9 9.668 1.896 0.346 0.748 0.875 0.750 CB 1.227 Z: 10 11.807 2.042 0.810 0.840 0.889 0.667 CB 0.894 19 residues pruned to eliminate duplicates Z: 11 12.983 2.250 0.843 0.600 0.900 0.600 CB 1.000 11 residues pruned to eliminate duplicates Z: 12 10.842 1.945 0.875 0.553 0.727 0.455 N 1.171 Z: 9 15.822 2.180 0.725 0.864 1.000 0.625 CB 1.090 21 residues pruned to eliminate duplicates Z: 12 17.493 2.105 0.794 0.602 0.909 0.364 CB 1.394 8 residues pruned to eliminate duplicates Z: 8 4.778 1.679 0.251 0.491 0.714 0.286 N 1.214 8 residues pruned to eliminate duplicates Z: 23 14.848 1.991 0.607 0.547 0.773 0.364 CB 1.223 24 residues pruned to eliminate duplicates Z: 6 4.673 1.612 0.379 0.502 1.000 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 20 11.868 1.992 0.403 0.395 0.895 0.421 CB 1.216 20 residues pruned to eliminate duplicates Z: 11 10.702 2.013 0.576 0.529 0.800 0.600 CB 1.295 13 residues pruned to eliminate duplicates Z: 8 6.276 1.711 0.297 0.733 0.857 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 7 6.812 1.950 -0.043 0.674 1.000 1.000 CB 1.269 7 residues pruned to eliminate duplicates Z: 6 5.806 1.788 0.025 0.661 1.000 1.000 CB 1.221 6 residues pruned to eliminate duplicates Z: 8 3.872 1.875 -0.209 0.586 0.857 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 9.230 1.668 0.448 0.703 1.000 0.625 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 10.729 1.665 0.644 0.817 0.778 0.778 CB 1.275 10 residues pruned to eliminate duplicates Z: 14 7.308 1.688 0.457 0.550 0.692 0.462 N 1.133 14 residues pruned to eliminate duplicates Z: 18 7.299 1.574 0.461 0.463 0.706 0.412 CB 1.133 18 residues pruned to eliminate duplicates Z: 6 2.888 1.540 0.455 0.251 0.800 0.000 CB 0.960 Z: 8 4.335 1.454 0.723 0.308 0.857 0.286 CB 0.944 6 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 6 B: 18 C: 6 D: 11 E: 7 F: 6 G: 9 H: 25 I: 7 J: 8 K: 22 L: 7 M: 9 N: 9 O: 15 P: 18 Q: 29 R: 15 S: 10 T: 11 CC for partial structure against native data = 14.39 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.581, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3430 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 655 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 41.398 2.402 0.633 0.825 0.952 0.857 CA 1.824 B: 19 29.921 2.352 0.618 0.824 0.833 0.611 CB 1.680 20 residues pruned to eliminate duplicates C: 15 46.228 2.605 0.831 0.842 1.000 0.857 N 1.930 15 residues pruned to eliminate duplicates D: 21 49.554 2.415 0.840 0.871 0.950 0.800 N 1.914 21 residues pruned to eliminate duplicates E: 23 39.312 2.259 0.702 0.823 0.909 0.818 CB 1.812 23 residues pruned to eliminate duplicates F: 16 32.392 2.231 0.965 0.754 0.867 0.800 CB 1.755 16 residues pruned to eliminate duplicates G: 20 23.122 2.188 0.465 0.796 0.895 0.789 CB 1.426 H: 10 18.873 2.325 0.492 0.839 0.889 0.889 CB 1.524 10 residues pruned to eliminate duplicates I: 21 47.599 2.398 0.874 0.881 1.000 0.600 N 1.715 22 residues pruned to eliminate duplicates J: 19 20.460 2.130 0.785 0.781 0.722 0.556 N 1.371 18 residues pruned to eliminate duplicates K: 7 8.550 1.782 0.260 0.684 1.000 0.667 C 1.313 L: 19 32.220 2.247 0.655 0.889 0.944 0.778 CB 1.557 21 residues pruned to eliminate duplicates M: 21 43.407 2.443 0.664 0.842 0.950 0.900 N 1.873 21 residues pruned to eliminate duplicates N: 8 6.684 1.688 0.063 0.852 1.000 0.857 CB 1.042 O: 8 3.268 1.894 0.051 0.298 0.571 0.429 CB 1.361 P: 19 28.708 2.123 0.683 0.887 0.889 0.778 CB 1.536 19 residues pruned to eliminate duplicates Q: 11 16.942 2.306 0.254 0.795 1.000 0.800 CB 1.431 R: 9 6.216 2.021 0.181 0.859 1.000 0.750 CB 0.677 S: 11 15.496 2.094 0.582 0.739 0.800 0.400 CB 1.493 11 residues pruned to eliminate duplicates T: 7 8.778 2.010 -0.045 0.767 1.000 0.833 CB 1.473 U: 9 11.655 2.377 0.565 0.759 0.750 0.750 CB 1.173 9 residues pruned to eliminate duplicates V: 10 6.937 1.866 0.282 0.568 1.000 0.778 CB 0.904 W: 13 11.231 1.975 0.427 0.393 0.917 0.750 CB 1.404 5 residues pruned to eliminate duplicates X: 7 4.608 2.358 0.107 0.818 1.000 1.000 CB 0.547 7 residues pruned to eliminate duplicates Y: 6 4.506 2.209 0.161 0.357 0.600 0.600 CB 1.529 9 residues pruned to eliminate duplicates Z: 10 16.134 2.451 0.768 0.835 1.000 0.667 CB 0.930 9 residues pruned to eliminate duplicates Z: 8 7.699 1.860 0.105 0.615 1.000 0.571 CB 1.270 Z: 10 6.867 2.039 0.649 0.354 0.667 0.333 CB 1.195 10 residues pruned to eliminate duplicates Z: 11 9.434 1.582 0.532 0.775 0.900 0.800 CB 1.072 Z: 11 14.424 2.137 0.891 0.779 0.700 0.500 CB 1.260 11 residues pruned to eliminate duplicates Z: 14 24.858 1.953 1.075 0.707 1.000 0.769 CB 1.409 11 residues pruned to eliminate duplicates Z: 9 19.661 2.142 0.953 0.811 1.000 0.750 CB 1.267 Z: 21 35.850 2.334 0.454 0.828 0.950 0.750 CB 1.872 21 residues pruned to eliminate duplicates Z: 13 19.104 2.403 0.475 0.856 0.750 0.583 CB 1.531 21 residues pruned to eliminate duplicates Z: 6 5.026 1.770 0.553 0.535 0.800 0.600 CB 0.987 6 1.987 1.503 0.656 0.635 0.800 0.800 CB 0.393 ? Z: 8 2.776 1.843 0.172 0.322 0.714 0.571 CB 0.827 Z: 12 5.152 1.694 0.119 0.479 0.909 0.455 CB 0.921 8 residues pruned to eliminate duplicates Z: 7 2.871 1.894 0.039 0.388 0.500 0.333 CB 1.342 Z: 22 29.089 2.225 0.509 0.867 1.000 0.714 CB 1.383 22 residues pruned to eliminate duplicates Z: 10 4.654 1.802 0.913 0.298 0.556 0.222 CB 1.015 Z: 17 40.002 2.418 0.815 0.836 0.938 0.812 CA 1.818 17 residues pruned to eliminate duplicates Z: 10 5.097 1.901 0.745 0.790 0.889 0.667 CB 0.447 6 residues pruned to eliminate duplicates Z: 20 26.586 2.248 0.602 0.828 0.895 0.737 CB 1.425 19 residues pruned to eliminate duplicates Z: 7 8.637 1.897 0.366 0.706 1.000 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 3.567 1.559 0.455 0.578 0.800 0.600 CB 0.815 Z: 7 7.293 1.776 0.226 0.692 0.833 0.667 N 1.376 7 residues pruned to eliminate duplicates Z: 6 5.249 2.168 -0.001 0.809 1.000 0.800 CB 0.828 Z: 6 3.085 1.543 1.252 0.186 0.600 0.200 CB 0.965 Z: 11 5.162 1.715 0.378 0.290 0.800 0.400 CB 1.093 Z: 8 5.275 1.593 0.577 0.393 0.714 0.429 CB 1.244 Z: 12 4.615 1.653 0.498 0.253 0.818 0.455 CB 0.912 Z: 15 6.593 2.007 0.466 0.287 0.643 0.429 CB 1.183 15 residues pruned to eliminate duplicates Z: 6 8.729 2.127 0.239 0.788 1.000 0.600 CB 1.151 6 residues pruned to eliminate duplicates Z: 20 32.505 2.256 0.402 0.893 1.000 0.842 CB 1.692 19 residues pruned to eliminate duplicates Z: 12 7.239 1.790 0.398 0.282 0.909 0.545 CB 1.227 Z: 6 4.912 1.454 1.098 0.727 0.600 0.400 O 0.978 Z: 7 4.766 1.692 0.778 0.561 0.833 0.500 CB 0.732 Z: 7 2.204 1.458 0.364 0.402 0.667 0.333 CB 0.753 Z: 18 31.677 2.525 0.380 0.797 0.882 0.765 CB 1.927 18 residues pruned to eliminate duplicates Z: 19 13.548 2.125 0.195 0.723 0.889 0.722 CB 1.157 19 residues pruned to eliminate duplicates 6 1.874 1.688 -0.423 0.292 0.800 0.600 CB 1.358 ? Z: 9 4.977 1.659 0.200 0.710 0.875 0.625 CB 0.835 Z: 11 12.323 2.226 0.465 0.687 0.800 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 7 4.277 1.816 -0.003 0.735 1.000 0.833 CB 0.781 Z: 8 7.019 1.471 0.314 0.855 1.000 0.714 N 1.013 Z: 7 9.866 1.952 0.673 0.633 0.833 0.500 N 1.306 Z: 21 38.273 2.444 0.497 0.839 0.950 0.750 CB 1.840 21 residues pruned to eliminate duplicates Z: 7 3.854 1.653 0.014 0.430 1.000 0.333 CB 1.010 Z: 10 5.995 1.738 0.672 0.633 0.889 0.333 CB 0.683 6 residues pruned to eliminate duplicates Z: 8 6.283 1.735 0.211 0.469 1.000 0.571 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 6.470 1.982 0.411 0.735 0.714 0.143 CB 0.991 8 residues pruned to eliminate duplicates Z: 8 5.611 1.797 -0.069 0.468 0.857 0.429 CA 1.528 Z: 6 7.071 1.421 0.970 0.583 1.000 0.600 C 1.043 Z: 8 11.388 2.056 0.434 0.861 1.000 0.714 CB 1.073 6 residues pruned to eliminate duplicates Z: 12 3.652 2.086 0.149 0.636 0.818 0.545 CB 0.494 Z: 9 7.541 1.808 0.450 0.587 0.875 0.500 CB 1.069 8 residues pruned to eliminate duplicates Z: 14 21.617 2.250 0.750 0.783 0.846 0.692 CB 1.403 14 residues pruned to eliminate duplicates Z: 9 12.608 1.686 0.640 0.800 1.000 0.500 CB 1.240 Z: 8 5.200 1.929 0.087 0.467 0.857 0.429 CB 1.131 8 residues pruned to eliminate duplicates Z: 7 4.888 1.670 0.002 0.666 0.833 0.500 CB 1.227 Z: 8 8.783 1.905 0.134 0.693 1.000 1.000 CB 1.288 8 residues pruned to eliminate duplicates Z: 8 10.078 2.059 0.498 0.786 0.857 0.571 CB 1.120 Z: 8 6.290 1.754 0.511 0.346 0.857 0.714 CB 1.238 Z: 8 9.344 1.890 0.324 0.661 1.000 0.714 CB 1.216 Z: 8 6.743 1.711 0.314 0.478 1.000 0.571 CB 1.159 Z: 8 5.044 1.747 0.430 0.437 0.714 0.429 CB 1.140 Z: 7 4.552 1.548 0.435 0.459 0.833 0.667 CB 1.047 Z: 6 5.325 1.706 0.321 0.676 1.000 0.600 CB 0.899 Z: 6 6.969 1.779 0.583 0.856 1.000 0.600 CB 0.816 Z: 7 10.864 1.848 0.406 0.723 1.000 0.667 CA 1.395 7 residues pruned to eliminate duplicates Z: 6 7.273 1.729 0.889 0.824 1.000 0.800 CB 0.752 6 residues pruned to eliminate duplicates Z: 8 3.908 1.426 0.363 0.564 0.714 0.429 N 1.000 Z: 14 4.708 1.944 -0.007 0.270 0.846 0.462 CB 1.038 20 residues pruned to eliminate duplicates Z: 9 7.452 1.648 0.479 0.626 0.875 0.375 CB 1.096 Z: 9 2.259 1.343 0.592 0.100 0.625 0.125 N 0.997 Z: 9 4.542 1.546 0.209 0.550 1.000 0.375 CB 0.818 Z: 9 10.574 1.950 0.719 0.729 0.750 0.750 CB 1.210 9 residues pruned to eliminate duplicates Z: 7 4.156 1.820 0.670 0.374 0.667 0.333 CB 0.958 Z: 6 2.558 1.653 0.207 0.848 1.000 1.000 CB 0.425 4 residues pruned to eliminate duplicates Z: 9 13.541 1.908 0.699 0.828 0.875 0.875 CB 1.271 Z: 12 12.157 1.704 0.573 0.809 0.909 0.455 CB 1.149 19 residues pruned to eliminate duplicates Z: 11 22.995 2.111 0.850 0.757 0.900 0.600 CB 1.646 11 residues pruned to eliminate duplicates Z: 7 6.107 1.586 0.315 0.753 1.000 0.667 CB 0.954 7 residues pruned to eliminate duplicates Z: 8 3.240 1.703 0.008 0.746 0.857 0.857 CB 0.669 8 residues pruned to eliminate duplicates Z: 9 5.931 1.838 0.472 0.388 0.875 0.500 CB 0.997 Z: 7 3.494 1.704 0.122 0.447 1.000 0.667 CB 0.788 7 residues pruned to eliminate duplicates Z: 8 2.593 1.341 -0.111 0.602 1.000 0.571 CB 0.746 Z: 7 6.316 1.832 0.080 0.718 0.833 0.833 N 1.284 7 residues pruned to eliminate duplicates Z: 17 17.746 2.268 0.574 0.453 0.812 0.438 CB 1.604 13 residues pruned to eliminate duplicates Z: 6 3.009 1.344 0.492 0.410 0.800 0.600 N 0.921 Z: 13 16.469 1.999 0.460 0.628 1.000 0.917 CB 1.443 13 residues pruned to eliminate duplicates Z: 8 5.264 1.878 0.287 0.617 0.714 0.429 CB 1.031 6 residues pruned to eliminate duplicates Z: 10 9.192 1.873 0.567 0.813 1.000 0.667 CB 0.795 10 residues pruned to eliminate duplicates Z: 8 3.607 1.443 0.258 0.363 0.714 0.286 N 1.218 8 residues pruned to eliminate duplicates 6 1.437 1.166 0.120 0.365 0.800 0.400 N 0.712 ? Z: 20 15.572 2.192 0.662 0.607 0.632 0.316 CB 1.403 20 residues pruned to eliminate duplicates Z: 6 2.149 1.814 0.098 0.253 0.600 0.600 CB 1.067 Z: 12 8.847 1.877 0.495 0.835 0.818 0.818 CB 0.870 14 residues pruned to eliminate duplicates 7 1.422 1.267 0.388 0.288 0.500 0.333 CB 0.838 ? Z: 6 2.277 1.357 0.060 0.411 0.800 0.600 CB 0.972 Z: 6 2.711 1.387 0.184 0.525 0.800 0.400 CB 0.901 Z: 6 4.455 1.450 0.348 0.293 1.000 0.600 CA 1.286 Z: 18 14.311 1.981 0.957 0.319 0.882 0.471 N 1.239 18 residues pruned to eliminate duplicates Z: 7 3.053 1.445 -0.076 0.463 0.833 0.667 CB 1.163 Z: 8 3.634 1.685 0.351 0.294 0.714 0.429 CB 1.064 8 residues pruned to eliminate duplicates Z: 11 3.626 1.458 0.120 0.258 0.900 0.400 CB 1.029 Z: 6 5.733 1.591 0.713 0.692 1.000 0.800 CB 0.789 Z: 6 2.663 1.440 -0.018 0.730 1.000 0.800 CB 0.685 7 1.479 1.261 0.266 0.378 0.667 0.500 CB 0.646 ? Z: 10 5.137 1.777 0.473 0.280 0.667 0.444 CB 1.258 13 residues pruned to eliminate duplicates Z: 8 3.273 1.538 0.453 0.504 0.857 0.571 CB 0.643 6 1.550 1.070 0.508 0.336 0.600 0.400 N 0.857 ? Z: 12 3.124 1.491 0.552 0.282 0.545 0.364 CB 0.955 Z: 7 4.952 1.261 0.776 0.488 1.000 0.500 N 0.914 Z: 6 4.067 1.925 0.337 0.274 0.800 0.800 CB 1.141 Z: 7 6.246 1.503 0.519 0.652 0.833 0.333 CB 1.164 Z: 6 3.249 1.397 0.673 0.471 1.000 0.400 CB 0.640 Z: 7 3.688 1.337 0.428 0.658 0.833 0.500 O 0.817 Z: 10 3.207 1.273 0.609 0.253 0.778 0.222 O 0.891 Z: 7 3.394 1.278 0.554 0.352 0.833 0.333 N 0.983 Z: 6 6.305 1.783 0.371 0.680 0.800 0.600 N 1.222 Z: 6 3.823 1.602 0.159 0.497 0.800 0.600 CB 1.154 Z: 10 8.793 2.061 0.640 0.747 0.889 0.556 CB 0.783 10 residues pruned to eliminate duplicates 6 1.152 1.424 0.305 0.294 0.600 0.400 CB 0.581 ? Z: 7 12.655 1.804 0.447 0.865 1.000 0.667 CA 1.449 Z: 11 7.447 1.818 0.799 0.518 0.700 0.500 N 1.011 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.788 1.676 0.746 0.522 0.800 0.000 N 0.895 6 residues pruned to eliminate duplicates Z: 6 8.037 2.107 0.646 0.401 0.800 0.200 CB 1.439 7 residues pruned to eliminate duplicates Z: 7 2.802 1.856 0.245 0.305 0.833 0.333 CB 0.738 7 residues pruned to eliminate duplicates Z: 9 5.732 1.732 0.763 0.286 0.750 0.500 N 1.125 Z: 6 3.944 1.293 0.825 0.497 1.000 0.600 N 0.750 Z: 8 2.341 1.377 0.314 0.264 0.714 0.286 O 0.896 Z: 6 5.096 1.634 0.192 0.514 1.000 0.200 N 1.155 8 residues pruned to eliminate duplicates Z: 7 4.671 1.380 0.352 0.469 0.833 0.833 N 1.265 Z: 6 11.479 1.934 0.696 0.655 1.000 0.200 N 1.355 6 residues pruned to eliminate duplicates Z: 7 12.383 1.954 0.429 0.685 1.000 0.667 N 1.527 7 residues pruned to eliminate duplicates Z: 22 41.966 2.354 0.492 0.847 1.000 0.762 CB 1.936 22 residues pruned to eliminate duplicates Z: 17 19.940 2.222 0.661 0.613 0.875 0.625 CB 1.387 17 residues pruned to eliminate duplicates Z: 22 24.554 2.164 0.548 0.528 0.952 0.524 CB 1.633 22 residues pruned to eliminate duplicates Z: 14 29.148 2.332 0.953 0.553 0.923 0.538 CA 1.826 14 residues pruned to eliminate duplicates Z: 20 24.956 2.217 0.523 0.639 0.895 0.632 CB 1.664 20 residues pruned to eliminate duplicates Z: 20 29.369 2.369 0.754 0.664 0.789 0.579 CB 1.764 20 residues pruned to eliminate duplicates Z: 23 32.408 2.292 0.677 0.726 0.909 0.636 CB 1.613 23 residues pruned to eliminate duplicates Z: 18 21.448 2.173 0.854 0.338 0.882 0.529 CB 1.747 18 residues pruned to eliminate duplicates Z: 19 35.674 2.523 0.569 0.613 0.944 0.611 CB 2.022 19 residues pruned to eliminate duplicates Z: 25 41.909 2.404 0.532 0.750 1.000 0.750 CB 1.858 26 residues pruned to eliminate duplicates Z: 22 46.777 2.430 0.628 0.850 1.000 0.667 CB 1.911 21 residues pruned to eliminate duplicates Z: 21 32.294 2.463 0.587 0.810 0.800 0.650 CB 1.763 21 residues pruned to eliminate duplicates Z: 23 39.029 2.469 0.574 0.709 0.955 0.682 CB 1.856 23 residues pruned to eliminate duplicates Z: 25 35.880 2.416 0.426 0.706 1.000 0.792 CB 1.763 25 residues pruned to eliminate duplicates Z: 15 17.995 2.360 0.645 0.479 0.786 0.643 CB 1.610 17 residues pruned to eliminate duplicates Z: 17 41.919 2.434 0.810 0.718 1.000 0.688 CA 1.952 17 residues pruned to eliminate duplicates Z: 11 15.525 2.335 0.378 0.430 0.900 0.500 CB 1.823 9 residues pruned to eliminate duplicates Z: 23 45.094 2.409 0.625 0.828 0.955 0.773 CB 1.937 23 residues pruned to eliminate duplicates Z: 27 25.910 2.176 0.543 0.491 0.885 0.615 CB 1.727 27 residues pruned to eliminate duplicates Z: 27 36.817 2.284 0.620 0.647 0.962 0.731 CB 1.770 27 residues pruned to eliminate duplicates Z: 23 37.888 2.430 0.775 0.528 1.000 0.727 CB 1.821 23 residues pruned to eliminate duplicates Z: 7 6.160 1.655 0.083 0.697 1.000 0.333 CB 1.172 7 residues pruned to eliminate duplicates Z: 8 4.946 1.656 0.187 0.435 0.857 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 7.078 1.786 0.225 0.458 0.857 0.714 N 1.489 10 residues pruned to eliminate duplicates Z: 8 2.366 1.532 0.310 0.407 0.429 0.143 CB 1.146 Z: 6 7.042 1.636 0.432 0.730 0.800 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 6.921 1.719 0.847 0.547 0.800 0.600 CB 1.164 8 residues pruned to eliminate duplicates Z: 12 18.810 2.259 0.291 0.866 1.000 0.909 CB 1.424 12 residues pruned to eliminate duplicates Z: 21 27.829 2.191 0.448 0.812 1.000 0.900 CB 1.495 21 residues pruned to eliminate duplicates Z: 12 11.240 2.070 0.553 0.533 0.727 0.455 N 1.403 12 residues pruned to eliminate duplicates Z: 8 15.031 2.419 0.160 0.755 1.000 0.571 CB 1.614 8 residues pruned to eliminate duplicates Z: 14 18.164 2.084 0.402 0.710 0.923 0.692 N 1.543 14 residues pruned to eliminate duplicates Z: 13 10.215 1.980 0.433 0.534 0.833 0.500 CB 1.206 13 residues pruned to eliminate duplicates Z: 15 17.420 2.066 0.581 0.543 1.000 0.571 CB 1.367 15 residues pruned to eliminate duplicates Z: 18 12.510 2.016 0.411 0.454 1.000 0.765 CB 1.118 18 residues pruned to eliminate duplicates Z: 21 23.210 2.268 0.420 0.669 0.850 0.500 CB 1.622 21 residues pruned to eliminate duplicates Z: 16 16.695 2.291 0.455 0.660 0.733 0.333 CB 1.520 16 residues pruned to eliminate duplicates Z: 14 18.923 2.289 0.499 0.734 0.846 0.538 CB 1.466 14 residues pruned to eliminate duplicates Z: 18 20.549 2.262 0.612 0.660 0.765 0.471 CB 1.541 18 residues pruned to eliminate duplicates Z: 13 12.569 2.123 0.456 0.504 0.750 0.583 CB 1.559 13 residues pruned to eliminate duplicates Z: 14 11.903 2.182 0.513 0.449 0.692 0.385 CB 1.522 14 residues pruned to eliminate duplicates Z: 11 11.062 2.181 0.629 0.596 0.600 0.400 N 1.498 11 residues pruned to eliminate duplicates Z: 20 31.228 2.310 0.753 0.762 0.842 0.579 CB 1.666 19 residues pruned to eliminate duplicates Z: 19 31.066 2.302 0.549 0.813 0.889 0.833 CB 1.760 19 residues pruned to eliminate duplicates Z: 14 12.639 2.193 0.857 0.449 0.615 0.385 CB 1.475 14 residues pruned to eliminate duplicates Z: 22 25.232 2.147 0.630 0.601 0.905 0.524 CB 1.579 21 residues pruned to eliminate duplicates Z: 11 21.134 2.151 0.809 0.879 0.900 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 3.010 1.549 0.092 0.261 0.833 0.167 O 1.145 Z: 8 9.811 1.782 0.563 0.751 1.000 0.571 CB 1.064 Z: 8 8.066 1.775 0.277 0.798 1.000 0.714 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 7.377 1.818 0.526 0.863 1.000 1.000 CB 0.872 6 residues pruned to eliminate duplicates Z: 9 4.438 1.589 0.336 0.527 0.875 0.750 CB 0.823 9 residues pruned to eliminate duplicates Z: 10 7.857 1.476 0.568 0.594 1.000 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 9 4.525 1.486 0.263 0.538 0.875 0.375 CB 0.938 Z: 6 10.240 2.193 0.194 0.778 1.000 0.600 CB 1.368 6 residues pruned to eliminate duplicates Z: 9 9.512 1.947 0.331 0.683 1.000 0.625 CB 1.097 15 residues pruned to eliminate duplicates Z: 9 11.702 1.882 0.475 0.776 1.000 0.500 CB 1.168 9 residues pruned to eliminate duplicates Z: 8 15.022 2.055 0.870 0.782 1.000 0.571 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 13.523 2.122 0.686 0.778 0.857 0.714 CB 1.304 8 residues pruned to eliminate duplicates Z: 9 14.406 2.069 0.425 0.819 1.000 0.625 CB 1.310 8 residues pruned to eliminate duplicates Z: 7 11.968 2.072 0.823 0.751 1.000 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 7 3.330 1.757 0.233 0.250 0.833 0.500 CB 1.005 7 residues pruned to eliminate duplicates Z: 12 6.843 1.833 0.377 0.355 0.909 0.455 CB 1.051 12 residues pruned to eliminate duplicates Z: 16 7.321 1.780 0.244 0.385 0.933 0.400 CB 1.033 12 residues pruned to eliminate duplicates Z: 10 7.296 1.699 0.096 0.895 1.000 1.000 O 0.936 Z: 11 11.654 1.764 0.215 0.867 1.000 0.800 O 1.258 18 residues pruned to eliminate duplicates Z: 11 13.264 1.749 0.537 0.766 0.900 0.800 O 1.369 11 residues pruned to eliminate duplicates Z: 8 12.206 1.815 0.413 0.795 1.000 0.857 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 12.390 1.941 1.160 0.435 0.875 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 8 7.402 1.817 0.511 0.535 0.857 0.429 N 1.148 8 residues pruned to eliminate duplicates Z: 7 8.116 2.061 0.722 0.636 0.667 0.167 N 1.233 7 residues pruned to eliminate duplicates Z: 9 8.261 1.892 0.325 0.621 1.000 0.375 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 8.781 1.972 0.677 0.772 0.875 0.250 CB 0.843 12 residues pruned to eliminate duplicates Z: 13 17.351 1.869 0.522 0.867 1.000 0.833 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 13.768 1.733 0.546 0.745 1.000 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 13 14.919 1.880 0.456 0.859 1.000 0.667 CB 1.158 13 residues pruned to eliminate duplicates Z: 13 18.386 1.879 0.678 0.845 1.000 0.833 CB 1.252 13 residues pruned to eliminate duplicates Z: 11 12.109 1.876 0.719 0.808 0.800 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 7 4.936 1.741 0.363 0.745 0.833 0.667 CB 0.819 7 residues pruned to eliminate duplicates Z: 6 6.147 2.003 0.180 0.481 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 7 6.049 1.939 0.574 0.710 0.667 0.333 CB 1.003 7 residues pruned to eliminate duplicates Z: 12 5.305 1.851 0.695 0.342 0.636 0.273 CB 0.951 24 residues pruned to eliminate duplicates Z: 11 12.397 1.876 0.772 0.636 0.900 0.600 CB 1.154 18 residues pruned to eliminate duplicates Z: 13 8.851 1.801 0.570 0.557 0.833 0.583 CB 1.026 13 residues pruned to eliminate duplicates Z: 14 16.055 1.932 0.497 0.856 0.846 0.769 CB 1.341 21 residues pruned to eliminate duplicates Z: 14 14.719 1.879 0.517 0.866 0.846 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 8 7.438 1.904 0.287 0.586 1.000 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 9 6.394 1.831 0.389 0.539 0.750 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 7 2.615 1.614 0.187 0.364 0.833 0.667 CB 0.774 7 residues pruned to eliminate duplicates Z: 8 4.964 1.830 0.112 0.418 0.857 0.429 CB 1.171 6 residues pruned to eliminate duplicates Z: 7 4.092 1.787 0.719 0.259 0.667 0.167 O 1.075 7 residues pruned to eliminate duplicates Z: 21 12.891 1.889 0.752 0.476 0.750 0.400 CB 1.190 20 residues pruned to eliminate duplicates Z: 9 9.168 2.143 0.471 0.739 0.875 0.625 CB 0.948 9 residues pruned to eliminate duplicates Z: 8 11.216 2.159 0.635 0.741 1.000 0.857 CB 0.968 8 residues pruned to eliminate duplicates Z: 7 3.783 1.835 0.730 0.245 0.667 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 11 9.787 2.022 0.311 0.527 0.800 0.400 CB 1.422 11 residues pruned to eliminate duplicates Z: 6 8.743 2.188 0.482 0.814 0.800 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 9 12.099 2.086 0.638 0.744 1.000 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 13 7.933 1.849 0.455 0.526 0.667 0.333 CB 1.244 13 residues pruned to eliminate duplicates Z: 13 10.988 1.998 0.468 0.628 0.833 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 7 8.062 1.963 0.332 0.524 0.833 0.333 N 1.475 Z: 12 12.618 1.976 0.552 0.685 0.818 0.455 N 1.280 19 residues pruned to eliminate duplicates Z: 7 3.006 1.745 0.606 0.336 0.500 0.333 CB 1.048 Z: 7 4.632 1.770 0.127 0.390 0.833 0.667 CB 1.279 8 residues pruned to eliminate duplicates Z: 11 12.082 1.619 1.027 0.828 0.800 0.500 CB 1.096 11 residues pruned to eliminate duplicates Z: 11 6.842 1.801 0.290 0.481 0.800 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 9 9.137 1.808 0.596 0.583 0.750 0.375 CB 1.378 17 residues pruned to eliminate duplicates Z: 9 6.497 1.862 0.095 0.646 0.750 0.375 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 7.109 1.846 0.098 0.661 0.875 0.750 CB 1.221 9 residues pruned to eliminate duplicates Z: 26 11.695 1.857 0.572 0.316 0.840 0.360 CB 1.169 36 residues pruned to eliminate duplicates Z: 6 2.419 1.585 0.835 0.653 0.600 0.600 CB 0.538 Z: 6 6.051 1.765 0.657 0.391 1.000 0.800 CB 1.038 6 residues pruned to eliminate duplicates Z: 9 9.153 2.137 0.209 0.551 0.875 0.625 N 1.362 10 residues pruned to eliminate duplicates 229 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 6 E: 6 F: 6 G: 6 H: 6 I: 6 J: 25 K: 10 L: 6 M: 25 N: 8 O: 9 P: 16 Q: 18 R: 26 S: 13 T: 6 U: 9 CC for partial structure against native data = 13.92 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.574, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3543 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 632 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 46.377 2.527 0.618 0.872 1.000 0.650 CB 1.848 B: 22 37.053 2.435 0.480 0.831 0.952 0.714 CB 1.770 22 residues pruned to eliminate duplicates C: 21 43.770 2.484 0.572 0.860 1.000 0.700 CB 1.843 22 residues pruned to eliminate duplicates D: 18 24.860 1.995 0.556 0.820 0.882 0.765 N 1.667 17 residues pruned to eliminate duplicates E: 23 43.706 2.311 0.790 0.855 1.000 0.909 N 1.662 23 residues pruned to eliminate duplicates F: 13 25.270 2.326 0.621 0.838 0.833 0.667 N 1.736 G: 13 14.075 2.396 0.374 0.803 0.833 0.667 CB 1.137 H: 21 46.056 2.500 0.726 0.849 0.950 0.750 N 1.863 21 residues pruned to eliminate duplicates I: 17 31.601 2.209 0.621 0.754 1.000 0.625 N 1.759 17 residues pruned to eliminate duplicates J: 20 51.570 2.567 0.806 0.889 1.000 0.842 N 1.837 20 residues pruned to eliminate duplicates K: 10 11.256 2.076 0.434 0.518 0.778 0.556 CB 1.592 L: 7 4.435 2.427 0.116 0.657 0.833 0.667 CB 0.693 7 residues pruned to eliminate duplicates M: 7 6.296 1.747 0.464 0.784 0.833 0.500 CB 0.939 N: 12 26.627 2.160 0.600 0.812 1.000 0.818 N 1.770 12 residues pruned to eliminate duplicates O: 11 5.286 2.040 0.434 0.818 1.000 0.800 CB 0.434 P: 20 36.590 2.324 0.805 0.864 0.895 0.632 N 1.640 20 residues pruned to eliminate duplicates Q: 21 33.089 2.244 0.766 0.836 0.900 0.750 CB 1.553 13 residues pruned to eliminate duplicates R: 21 21.331 2.145 0.698 0.749 0.800 0.550 CB 1.310 21 residues pruned to eliminate duplicates S: 19 30.195 2.301 0.873 0.775 0.833 0.500 CB 1.555 19 residues pruned to eliminate duplicates T: 18 12.917 2.040 0.527 0.458 0.824 0.529 N 1.274 18 residues pruned to eliminate duplicates U: 12 25.359 2.254 0.497 0.829 0.909 0.909 CB 1.875 12 residues pruned to eliminate duplicates V: 18 19.296 2.070 0.694 0.530 0.882 0.588 CB 1.468 17 residues pruned to eliminate duplicates W: 22 36.831 2.342 0.513 0.853 0.952 0.810 N 1.761 22 residues pruned to eliminate duplicates X: 8 11.644 1.935 0.598 0.765 0.857 0.857 N 1.313 Y: 21 46.563 2.507 0.582 0.883 0.950 0.950 CB 1.998 21 residues pruned to eliminate duplicates Z: 11 17.617 2.118 0.375 0.859 0.900 0.800 CB 1.564 12 residues pruned to eliminate duplicates Z: 7 6.786 1.976 0.150 0.513 0.833 0.500 N 1.444 Z: 8 8.138 1.756 0.391 0.454 1.000 0.571 CA 1.319 Z: 10 8.668 2.309 0.095 0.636 0.889 0.444 CB 1.132 9 residues pruned to eliminate duplicates Z: 7 4.570 1.746 0.463 0.743 0.667 0.500 CB 0.881 Z: 17 19.049 2.163 0.950 0.781 0.812 0.812 CB 1.085 16 residues pruned to eliminate duplicates Z: 8 6.396 1.899 0.775 0.369 0.857 0.429 CB 0.963 Z: 9 9.812 1.739 0.534 0.728 0.875 0.500 N 1.210 7 residues pruned to eliminate duplicates Z: 9 7.526 1.769 0.323 0.570 0.875 0.375 N 1.214 Z: 6 6.988 1.946 0.412 0.727 0.800 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 11 6.359 1.890 0.373 0.459 0.800 0.500 CB 1.011 10 residues pruned to eliminate duplicates Z: 22 25.144 2.185 0.660 0.740 0.857 0.476 CB 1.423 22 residues pruned to eliminate duplicates Z: 8 5.896 2.040 0.249 0.830 0.857 0.714 CB 0.767 Z: 6 4.985 1.602 0.942 0.566 0.800 0.600 CB 0.840 Z: 10 12.837 2.024 0.434 0.519 1.000 0.556 CB 1.447 11 residues pruned to eliminate duplicates Z: 22 32.914 2.453 0.321 0.824 0.905 0.810 CB 1.851 22 residues pruned to eliminate duplicates Z: 8 9.350 1.872 0.444 0.725 0.857 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 8 7.386 2.138 0.032 0.818 0.857 0.571 N 1.120 6 residues pruned to eliminate duplicates Z: 6 2.411 1.654 0.483 0.545 1.000 0.600 CB 0.421 Z: 6 8.520 2.057 -0.031 0.793 1.000 0.600 CB 1.479 Z: 10 22.985 2.129 1.018 0.730 0.889 0.333 CB 1.631 10 residues pruned to eliminate duplicates Z: 6 3.092 1.641 0.763 0.291 0.600 0.600 CB 1.007 Z: 9 12.294 2.105 0.616 0.578 0.750 0.375 CB 1.580 Z: 15 35.608 2.247 0.758 0.813 1.000 0.643 CB 1.835 15 residues pruned to eliminate duplicates Z: 14 10.261 1.992 0.306 0.727 0.769 0.538 CB 1.159 14 residues pruned to eliminate duplicates Z: 7 4.201 1.768 -0.116 0.335 1.000 0.500 CB 1.314 4 residues pruned to eliminate duplicates 8 1.768 1.682 0.210 0.258 0.571 0.571 CB 0.758 ? Z: 6 8.508 2.207 1.202 0.482 0.800 0.400 CB 0.997 Z: 7 9.642 2.029 0.415 0.720 0.833 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 9 4.855 1.433 0.472 0.868 1.000 0.625 CB 0.594 Z: 11 15.831 1.843 0.913 0.782 1.000 0.700 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 9.899 2.331 0.271 0.736 1.000 0.625 CB 0.956 9 residues pruned to eliminate duplicates Z: 6 4.107 1.846 0.005 0.432 0.800 0.400 CB 1.328 6 1.997 1.275 0.279 0.378 1.000 0.400 CB 0.624 ? Z: 22 36.687 2.377 0.547 0.800 0.952 0.857 N 1.758 22 residues pruned to eliminate duplicates Z: 9 5.181 1.810 0.448 0.576 0.750 0.750 CB 0.866 Z: 11 16.891 2.265 0.343 0.757 1.000 1.000 CB 1.396 11 residues pruned to eliminate duplicates Z: 8 16.604 2.203 0.533 0.760 0.857 0.571 CB 1.720 9 residues pruned to eliminate duplicates Z: 7 13.715 2.190 0.732 0.701 0.833 0.667 CB 1.475 7 residues pruned to eliminate duplicates Z: 6 3.756 1.718 -0.185 0.701 1.000 0.800 O 0.998 6 1.889 1.440 -0.172 0.829 0.800 0.400 CB 0.666 ? Z: 7 5.453 1.908 0.531 0.248 0.667 0.333 N 1.528 Z: 9 17.076 1.932 0.766 0.844 0.875 0.750 CB 1.505 8 1.816 1.436 0.651 0.280 0.429 0.429 CB 0.866 ? Z: 6 3.538 1.944 -0.233 0.451 1.000 0.600 CB 1.116 Z: 7 5.818 1.919 0.365 0.506 0.667 0.500 N 1.351 7 residues pruned to eliminate duplicates 6 1.996 1.665 0.964 0.395 0.800 0.600 CB 0.381 ? Z: 8 5.356 2.065 0.824 0.409 0.571 0.571 N 1.035 7 residues pruned to eliminate duplicates Z: 6 6.336 1.557 0.536 0.786 1.000 0.800 CB 0.922 Z: 8 5.119 1.569 1.050 0.310 0.857 0.429 C 0.867 Z: 8 7.184 1.705 0.635 0.800 1.000 0.714 CB 0.749 Z: 22 24.801 2.187 0.794 0.643 0.810 0.571 N 1.491 19 residues pruned to eliminate duplicates Z: 8 6.352 1.775 1.104 0.712 0.571 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 2.287 1.724 0.312 0.463 0.800 0.600 CB 0.587 Z: 7 5.053 1.762 0.449 0.456 0.833 0.500 CB 1.014 Z: 6 3.335 1.158 0.963 0.755 1.000 0.600 CB 0.523 Z: 7 6.407 1.830 0.222 0.535 0.833 0.500 CB 1.356 Z: 7 7.114 1.463 0.570 0.835 1.000 0.667 CB 0.947 11 residues pruned to eliminate duplicates Z: 7 2.488 1.597 0.038 0.489 0.833 0.667 CB 0.743 Z: 10 9.897 1.880 0.249 0.485 1.000 0.444 N 1.425 10 residues pruned to eliminate duplicates Z: 17 10.538 1.973 0.466 0.425 0.812 0.438 CB 1.212 17 residues pruned to eliminate duplicates Z: 10 15.483 2.247 0.698 0.627 0.778 0.556 CA 1.544 Z: 6 2.902 1.542 -0.039 0.494 0.800 0.400 N 1.101 Z: 8 4.583 1.806 0.116 0.452 0.857 0.571 CB 1.053 8 residues pruned to eliminate duplicates Z: 8 3.958 1.587 0.275 0.324 0.714 0.286 N 1.257 Z: 9 2.970 1.762 0.123 0.164 0.750 0.125 N 1.065 6 1.912 1.431 -0.186 0.257 1.000 0.600 N 0.969 ? 6 1.921 1.638 -0.279 0.567 0.600 0.600 CB 1.136 ? Z: 7 7.085 1.821 0.286 0.805 0.667 0.667 CB 1.420 Z: 6 4.525 1.744 0.092 0.689 1.000 0.800 O 0.893 6 residues pruned to eliminate duplicates Z: 13 14.207 1.744 1.012 0.641 0.833 0.500 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 9.222 2.241 0.294 0.824 0.800 0.800 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 10.445 1.877 0.321 0.839 0.875 0.750 CB 1.272 Z: 8 9.215 1.930 0.389 0.342 1.000 0.286 C 1.544 Z: 22 16.416 1.968 0.648 0.487 0.762 0.333 CB 1.469 22 residues pruned to eliminate duplicates Z: 10 12.893 1.944 0.441 0.843 0.889 0.778 N 1.286 10 residues pruned to eliminate duplicates Z: 14 6.849 1.436 0.740 0.400 0.692 0.385 O 1.220 Z: 15 14.511 1.927 0.470 0.773 0.857 0.643 CB 1.254 9 residues pruned to eliminate duplicates Z: 7 3.549 1.982 0.503 0.280 0.500 0.500 CB 1.247 Z: 9 8.243 2.060 0.888 0.690 0.875 0.625 CB 0.719 9 residues pruned to eliminate duplicates Z: 6 4.046 1.866 0.479 0.392 0.800 0.400 CB 0.919 Z: 8 3.733 1.621 0.245 0.492 0.714 0.571 CB 0.987 Z: 14 15.885 2.284 0.634 0.605 0.846 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 7 3.330 1.291 0.438 0.650 0.833 0.500 CA 0.764 6 1.475 1.348 0.308 0.470 0.600 0.400 O 0.643 ? Z: 7 3.846 1.596 0.282 0.515 0.833 0.333 CB 0.907 7 residues pruned to eliminate duplicates Z: 8 4.665 1.707 0.031 0.351 0.857 0.571 N 1.373 Z: 6 3.878 1.765 0.302 0.171 0.800 0.200 O 1.406 Z: 10 10.741 2.057 0.291 0.600 0.778 0.556 N 1.577 10 residues pruned to eliminate duplicates Z: 8 4.697 1.642 0.345 0.447 0.857 0.429 CB 0.990 Z: 10 5.362 1.775 0.582 0.347 0.667 0.333 CB 1.127 Z: 7 2.521 1.588 0.020 0.302 0.667 0.333 N 1.189 Z: 9 4.971 1.811 0.499 0.348 0.625 0.375 N 1.222 Z: 18 12.841 2.079 0.373 0.634 0.706 0.529 CB 1.362 28 residues pruned to eliminate duplicates 6 1.923 1.213 0.558 0.314 0.600 0.200 CB 0.932 ? Z: 8 7.670 2.011 0.269 0.592 0.857 0.571 CB 1.214 9 residues pruned to eliminate duplicates 8 1.848 1.515 0.075 0.359 0.571 0.286 CB 0.874 ? Z: 8 5.232 1.517 0.512 0.558 0.857 0.714 CB 0.951 Z: 17 11.631 2.051 0.831 0.450 0.625 0.312 N 1.304 17 residues pruned to eliminate duplicates Z: 8 5.158 1.293 1.261 0.401 0.857 0.571 CB 0.864 Z: 7 3.088 1.678 0.055 0.243 0.833 0.667 N 1.151 6 residues pruned to eliminate duplicates Z: 7 4.353 1.708 0.262 0.295 0.833 0.333 N 1.244 Z: 14 8.993 1.719 0.876 0.302 0.692 0.385 N 1.392 14 residues pruned to eliminate duplicates Z: 6 4.906 1.731 0.297 0.296 1.000 0.400 CB 1.227 Z: 8 4.466 1.587 0.152 0.439 0.857 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 2.350 1.417 0.161 0.260 0.714 0.429 CB 0.995 6 residues pruned to eliminate duplicates Z: 22 18.233 1.968 0.455 0.465 0.905 0.429 N 1.591 22 residues pruned to eliminate duplicates Z: 6 3.156 1.310 0.465 0.540 0.800 0.600 N 0.883 Z: 11 7.108 1.920 0.383 0.490 0.800 0.400 CB 1.070 8 residues pruned to eliminate duplicates Z: 7 8.444 1.891 0.602 0.645 0.833 0.833 CB 1.192 7 residues pruned to eliminate duplicates Z: 6 3.903 1.289 0.477 0.625 0.800 0.600 CB 1.019 Z: 14 9.334 1.895 0.755 0.464 0.769 0.385 CB 1.050 Z: 10 4.833 1.835 0.713 0.362 0.667 0.667 CB 0.892 Z: 6 2.597 1.454 -0.024 0.495 0.800 0.800 CB 1.029 Z: 8 6.975 1.795 0.553 0.606 0.714 0.429 O 1.197 Z: 18 20.309 2.189 0.741 0.615 0.824 0.588 N 1.407 18 residues pruned to eliminate duplicates Z: 9 8.280 2.047 0.579 0.408 0.750 0.500 N 1.330 9 residues pruned to eliminate duplicates 8 1.771 1.243 0.493 0.211 0.857 0.429 N 0.592 ? Z: 7 3.577 1.522 0.546 0.481 0.667 0.667 CB 0.949 Z: 9 2.122 1.361 -0.032 0.325 0.750 0.375 CB 0.920 9 residues pruned to eliminate duplicates Z: 8 2.650 1.435 0.155 0.558 0.571 0.571 N 1.000 Z: 6 2.305 1.187 0.583 0.484 0.600 0.600 N 0.929 Z: 12 5.657 1.878 0.337 0.389 0.636 0.364 CB 1.201 12 residues pruned to eliminate duplicates Z: 6 2.029 1.407 0.321 0.296 0.800 0.400 CB 0.767 6 1.355 1.206 0.641 0.285 0.600 0.600 CB 0.650 ? Z: 14 12.822 2.106 0.616 0.450 0.846 0.462 CB 1.300 14 residues pruned to eliminate duplicates Z: 6 4.095 1.839 -0.277 0.484 1.000 0.800 CB 1.399 6 residues pruned to eliminate duplicates Z: 17 29.066 2.269 1.109 0.658 0.875 0.500 CB 1.499 17 residues pruned to eliminate duplicates Z: 8 4.519 1.398 0.495 0.536 1.000 0.571 CB 0.789 Z: 7 2.058 1.506 0.154 0.519 0.833 0.500 CB 0.569 Z: 6 2.908 1.356 0.173 0.518 0.800 0.400 CB 1.004 Z: 9 6.220 1.836 0.816 0.127 0.875 0.375 CB 1.202 9 residues pruned to eliminate duplicates Z: 24 27.137 2.144 0.588 0.641 0.870 0.739 CB 1.675 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.248 1.627 0.179 0.379 0.800 0.600 CB 1.231 Z: 6 2.101 1.286 0.372 0.201 0.800 0.200 N 0.949 Z: 6 2.866 1.602 0.258 0.292 0.800 0.800 CB 1.003 5 residues pruned to eliminate duplicates Z: 6 3.345 1.442 0.444 0.470 0.800 0.800 CB 0.926 6 residues pruned to eliminate duplicates Z: 7 2.797 1.589 0.272 0.471 0.833 0.500 CB 0.699 Z: 7 2.527 1.415 0.294 0.388 0.667 0.500 O 0.951 7 residues pruned to eliminate duplicates Z: 6 5.802 1.843 0.759 0.567 0.800 0.400 CB 0.937 5 residues pruned to eliminate duplicates Z: 7 4.448 1.615 0.056 0.529 1.000 0.167 O 1.035 8 residues pruned to eliminate duplicates Z: 7 3.835 1.535 0.133 0.479 1.000 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 21 9.579 1.819 0.698 0.386 0.750 0.200 CB 1.044 18 residues pruned to eliminate duplicates Z: 21 46.355 2.494 0.642 0.864 0.950 0.700 N 1.952 21 residues pruned to eliminate duplicates Z: 19 13.687 2.257 0.337 0.444 0.833 0.556 CB 1.358 19 residues pruned to eliminate duplicates Z: 25 32.015 2.402 0.403 0.678 0.917 0.542 CB 1.795 25 residues pruned to eliminate duplicates Z: 22 39.074 2.522 0.369 0.817 0.952 0.667 CB 1.969 22 residues pruned to eliminate duplicates Z: 13 17.354 2.204 0.509 0.639 0.917 0.750 N 1.443 13 residues pruned to eliminate duplicates Z: 23 38.154 2.463 0.469 0.816 0.955 0.727 CB 1.790 23 residues pruned to eliminate duplicates Z: 26 21.965 2.107 0.463 0.567 0.880 0.440 CB 1.517 26 residues pruned to eliminate duplicates Z: 23 32.881 2.441 0.540 0.726 0.909 0.636 CB 1.674 23 residues pruned to eliminate duplicates Z: 22 40.630 2.552 0.442 0.803 0.952 0.667 CB 1.942 22 residues pruned to eliminate duplicates Z: 23 31.866 2.476 0.467 0.728 0.909 0.682 CB 1.676 23 residues pruned to eliminate duplicates Z: 21 36.119 2.530 0.538 0.811 0.900 0.850 CB 1.759 21 residues pruned to eliminate duplicates Z: 20 49.943 2.556 0.758 0.840 1.000 0.737 CB 1.902 21 residues pruned to eliminate duplicates Z: 21 44.689 2.567 0.608 0.840 0.900 0.800 N 2.007 20 residues pruned to eliminate duplicates Z: 20 45.533 2.581 0.551 0.860 0.947 0.895 N 2.026 32 residues pruned to eliminate duplicates Z: 20 48.088 2.585 0.533 0.850 1.000 0.842 CB 2.062 20 residues pruned to eliminate duplicates Z: 21 47.453 2.530 0.607 0.816 1.000 0.750 N 1.982 20 residues pruned to eliminate duplicates Z: 21 47.111 2.537 0.546 0.849 1.000 0.850 N 1.991 21 residues pruned to eliminate duplicates Z: 27 36.783 2.297 0.651 0.681 0.962 0.654 CB 1.675 27 residues pruned to eliminate duplicates Z: 26 40.429 2.364 0.566 0.686 1.000 0.760 CB 1.842 26 residues pruned to eliminate duplicates Z: 27 37.767 2.285 0.681 0.678 1.000 0.769 CB 1.636 27 residues pruned to eliminate duplicates Z: 28 35.674 2.271 0.578 0.666 0.963 0.593 CB 1.707 28 residues pruned to eliminate duplicates Z: 29 32.786 2.235 0.572 0.650 0.893 0.643 CB 1.717 29 residues pruned to eliminate duplicates Z: 7 11.109 2.113 0.332 0.586 1.000 0.333 CB 1.484 7 residues pruned to eliminate duplicates Z: 6 5.403 1.775 0.160 0.449 0.800 0.800 N 1.545 6 residues pruned to eliminate duplicates Z: 9 9.417 1.785 0.357 0.507 0.875 0.625 CB 1.560 9 residues pruned to eliminate duplicates Z: 6 8.807 2.039 0.049 0.639 1.000 0.800 CB 1.618 6 residues pruned to eliminate duplicates Z: 7 6.406 1.943 0.068 0.550 0.833 0.500 N 1.440 7 residues pruned to eliminate duplicates Z: 6 7.601 1.695 0.513 0.502 1.000 0.400 CB 1.323 Z: 21 24.965 2.106 0.840 0.630 0.800 0.650 CB 1.593 21 residues pruned to eliminate duplicates Z: 14 5.931 1.929 0.671 0.182 0.692 0.231 CB 1.081 14 residues pruned to eliminate duplicates Z: 21 19.471 2.094 0.576 0.596 0.800 0.250 CB 1.505 21 residues pruned to eliminate duplicates Z: 20 15.437 1.992 0.487 0.472 0.842 0.579 N 1.461 20 residues pruned to eliminate duplicates Z: 11 13.569 1.980 0.551 0.476 1.000 0.300 N 1.431 11 residues pruned to eliminate duplicates Z: 20 25.982 2.097 0.862 0.518 0.947 0.421 CB 1.583 20 residues pruned to eliminate duplicates Z: 16 22.275 2.277 0.697 0.561 0.867 0.400 N 1.619 19 residues pruned to eliminate duplicates Z: 11 24.543 2.311 0.698 0.783 0.900 0.700 CB 1.712 12 residues pruned to eliminate duplicates Z: 14 20.774 2.119 0.875 0.844 0.846 0.769 CB 1.274 14 residues pruned to eliminate duplicates Z: 26 23.080 2.128 0.527 0.556 0.840 0.440 N 1.601 26 residues pruned to eliminate duplicates Z: 24 22.735 2.163 0.754 0.623 0.739 0.478 CB 1.505 24 residues pruned to eliminate duplicates Z: 25 29.183 2.128 0.762 0.701 0.875 0.625 CB 1.512 25 residues pruned to eliminate duplicates Z: 23 20.891 2.139 0.603 0.546 0.818 0.364 N 1.518 23 residues pruned to eliminate duplicates Z: 13 20.870 2.338 1.032 0.727 0.750 0.417 CB 1.378 13 residues pruned to eliminate duplicates Z: 11 22.023 2.342 1.193 0.557 0.700 0.600 CA 1.832 11 residues pruned to eliminate duplicates Z: 19 16.422 2.201 0.806 0.422 0.722 0.444 CB 1.463 19 residues pruned to eliminate duplicates Z: 23 28.253 2.217 0.751 0.575 0.818 0.500 CB 1.764 23 residues pruned to eliminate duplicates Z: 10 24.435 2.471 0.915 0.725 0.778 0.556 N 1.806 10 residues pruned to eliminate duplicates Z: 22 15.572 2.093 0.841 0.446 0.619 0.333 CB 1.506 22 residues pruned to eliminate duplicates Z: 24 29.284 2.160 0.853 0.670 0.826 0.435 CB 1.578 24 residues pruned to eliminate duplicates Z: 25 36.191 2.142 0.850 0.677 0.958 0.750 CB 1.653 22 residues pruned to eliminate duplicates Z: 23 34.171 2.116 0.911 0.851 0.955 0.773 CB 1.397 23 residues pruned to eliminate duplicates Z: 22 20.982 2.097 0.734 0.519 0.810 0.381 CB 1.526 23 residues pruned to eliminate duplicates Z: 7 9.254 1.825 0.357 0.715 1.000 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 8 9.675 1.918 0.229 0.726 1.000 0.571 CB 1.265 7 residues pruned to eliminate duplicates Z: 7 11.037 1.822 0.598 0.757 1.000 0.667 CB 1.231 8 residues pruned to eliminate duplicates Z: 7 9.946 1.797 0.275 0.867 1.000 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 4.578 1.533 0.175 0.448 1.000 0.600 N 1.199 3 residues pruned to eliminate duplicates Z: 7 9.303 1.762 0.504 0.882 1.000 1.000 CB 1.037 7 residues pruned to eliminate duplicates Z: 10 6.712 1.892 0.229 0.699 0.889 0.556 CB 0.902 9 residues pruned to eliminate duplicates Z: 8 12.144 1.974 0.452 0.852 1.000 0.857 CB 1.185 6 residues pruned to eliminate duplicates Z: 8 10.571 2.028 0.404 0.748 1.000 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 9.926 2.097 0.570 0.718 0.857 0.714 CB 1.092 8 residues pruned to eliminate duplicates Z: 8 9.356 1.926 0.569 0.620 1.000 0.571 CB 1.045 8 residues pruned to eliminate duplicates Z: 10 8.473 1.941 0.236 0.707 0.889 0.333 CB 1.097 10 residues pruned to eliminate duplicates Z: 10 6.385 1.943 0.182 0.736 0.778 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 3.064 1.709 0.199 0.433 0.800 0.200 CB 0.896 7 residues pruned to eliminate duplicates Z: 8 6.377 1.623 0.286 0.830 1.000 0.714 CB 0.869 7 residues pruned to eliminate duplicates Z: 15 19.882 1.925 0.668 0.818 0.929 0.929 CB 1.353 17 residues pruned to eliminate duplicates Z: 17 16.429 1.784 0.542 0.838 0.875 0.688 CB 1.275 17 residues pruned to eliminate duplicates Z: 8 11.211 1.857 0.621 0.681 0.857 0.571 CA 1.390 8 residues pruned to eliminate duplicates Z: 11 8.249 2.059 0.236 0.468 0.700 0.500 N 1.512 11 residues pruned to eliminate duplicates Z: 11 8.988 1.793 0.444 0.504 0.800 0.500 O 1.367 11 residues pruned to eliminate duplicates Z: 8 5.223 2.099 1.158 0.310 0.429 0.286 N 1.255 8 residues pruned to eliminate duplicates Z: 7 5.357 2.200 0.719 0.589 0.333 0.167 CB 1.593 7 residues pruned to eliminate duplicates Z: 8 17.114 2.129 1.011 0.779 0.857 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 11 13.032 2.014 0.874 0.729 0.900 0.500 CB 0.988 12 residues pruned to eliminate duplicates Z: 11 18.063 2.003 1.062 0.765 0.800 0.500 CB 1.366 11 residues pruned to eliminate duplicates Z: 12 13.927 1.989 0.999 0.827 0.818 0.545 CB 0.972 12 residues pruned to eliminate duplicates Z: 13 15.717 1.911 1.060 0.835 0.917 0.583 CB 0.942 12 residues pruned to eliminate duplicates Z: 6 7.645 1.673 1.171 0.843 1.000 0.800 CA 0.701 6 residues pruned to eliminate duplicates Z: 15 21.382 2.001 0.813 0.799 0.857 0.714 CB 1.415 24 residues pruned to eliminate duplicates Z: 16 17.693 1.902 0.647 0.783 0.933 0.600 CB 1.218 16 residues pruned to eliminate duplicates Z: 6 10.375 2.134 0.657 0.539 0.800 0.600 CB 1.579 6 residues pruned to eliminate duplicates Z: 15 17.267 2.021 0.520 0.831 0.929 0.786 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 13.474 1.879 0.746 0.671 0.818 0.545 N 1.293 12 residues pruned to eliminate duplicates Z: 15 16.505 2.089 0.646 0.739 0.857 0.643 CB 1.208 15 residues pruned to eliminate duplicates Z: 16 15.943 2.008 0.535 0.652 0.867 0.600 CB 1.338 16 residues pruned to eliminate duplicates Z: 19 8.492 1.862 0.705 0.458 0.833 0.500 CB 0.790 14 residues pruned to eliminate duplicates Z: 10 8.538 1.922 0.547 0.725 0.889 0.667 CB 0.880 15 residues pruned to eliminate duplicates Z: 9 8.374 1.967 0.434 0.642 0.750 0.250 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 5.976 2.069 0.585 0.390 0.625 0.250 CB 1.159 9 residues pruned to eliminate duplicates Z: 14 8.834 2.034 0.415 0.341 0.923 0.462 CB 1.096 14 residues pruned to eliminate duplicates Z: 15 11.636 2.036 0.469 0.400 0.857 0.286 CB 1.349 15 residues pruned to eliminate duplicates Z: 18 9.659 1.940 0.589 0.326 0.706 0.294 CB 1.303 18 residues pruned to eliminate duplicates Z: 23 11.569 2.084 0.409 0.426 0.727 0.364 CB 1.247 23 residues pruned to eliminate duplicates Z: 20 13.786 2.093 0.615 0.526 0.789 0.474 CB 1.155 19 residues pruned to eliminate duplicates Z: 11 13.676 2.006 0.864 0.737 1.000 0.800 CB 0.935 10 residues pruned to eliminate duplicates Z: 8 16.604 2.335 0.524 0.815 1.000 0.857 CB 1.341 8 residues pruned to eliminate duplicates Z: 9 14.422 2.292 0.771 0.710 1.000 1.000 CB 1.038 9 residues pruned to eliminate duplicates Z: 9 15.229 2.309 0.704 0.701 1.000 0.750 CB 1.139 9 residues pruned to eliminate duplicates Z: 8 13.195 2.246 0.482 0.866 0.857 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 9 15.978 2.292 0.624 0.732 1.000 0.875 CB 1.232 11 residues pruned to eliminate duplicates Z: 9 18.762 2.059 0.721 0.837 1.000 0.875 CB 1.399 9 residues pruned to eliminate duplicates Z: 26 18.154 2.001 0.449 0.611 0.840 0.640 CB 1.342 24 residues pruned to eliminate duplicates Z: 6 2.633 1.296 0.392 0.390 0.800 0.600 N 0.917 Z: 6 2.693 1.637 0.037 0.754 0.800 0.800 CB 0.707 5 residues pruned to eliminate duplicates Z: 6 3.872 1.541 0.940 0.783 0.800 0.800 CB 0.564 6 residues pruned to eliminate duplicates Z: 12 9.647 1.341 1.103 0.823 0.909 0.818 CB 0.858 10 residues pruned to eliminate duplicates Z: 6 3.531 1.578 0.331 0.451 0.800 0.200 CA 0.988 6 residues pruned to eliminate duplicates Z: 8 12.191 2.171 0.383 0.588 1.000 0.571 CB 1.411 9 residues pruned to eliminate duplicates Z: 6 6.709 1.843 0.287 0.407 1.000 0.600 N 1.396 6 residues pruned to eliminate duplicates Z: 9 11.055 2.037 0.525 0.585 0.875 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 9 10.555 2.014 0.574 0.631 0.875 0.750 N 1.189 10 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 8 F: 6 G: 6 H: 6 I: 6 J: 6 K: 11 L: 7 M: 9 N: 7 O: 21 P: 7 Q: 6 R: 23 S: 9 T: 9 U: 6 V: 20 W: 27 X: 12 Y: 8 CC for partial structure against native data = 12.61 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.593, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.679, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.648, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3466 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 640 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 41.599 2.538 0.459 0.887 0.947 0.842 CB 1.961 B: 21 39.484 2.367 0.525 0.882 1.000 0.850 CB 1.770 20 residues pruned to eliminate duplicates C: 22 34.139 2.361 0.623 0.735 0.857 0.714 CB 1.836 22 residues pruned to eliminate duplicates D: 21 46.241 2.408 0.721 0.872 1.000 0.700 N 1.818 21 residues pruned to eliminate duplicates E: 20 36.300 2.375 0.645 0.826 0.895 0.789 N 1.796 20 residues pruned to eliminate duplicates F: 18 21.383 2.062 0.733 0.789 0.882 0.588 CB 1.276 G: 7 9.292 2.089 0.442 0.500 0.833 0.833 N 1.510 H: 22 42.221 2.387 0.515 0.834 0.952 0.762 N 2.006 22 residues pruned to eliminate duplicates I: 6 5.356 1.960 0.778 0.563 0.800 0.600 CB 0.808 J: 13 17.479 2.137 0.338 0.851 0.833 0.667 CB 1.567 12 residues pruned to eliminate duplicates K: 21 39.143 2.447 0.606 0.862 0.900 0.800 N 1.817 21 residues pruned to eliminate duplicates L: 21 39.175 2.280 0.680 0.845 0.950 0.600 N 1.790 21 residues pruned to eliminate duplicates M: 10 18.738 2.564 0.245 0.684 1.000 0.778 CB 1.652 10 residues pruned to eliminate duplicates N: 10 10.881 2.024 0.409 0.634 0.667 0.667 CB 1.682 10 residues pruned to eliminate duplicates O: 9 9.232 2.025 0.285 0.711 0.750 0.500 CB 1.382 P: 11 13.152 2.380 0.357 0.889 1.000 0.800 CB 0.927 6 residues pruned to eliminate duplicates Q: 8 15.549 2.220 0.419 0.892 1.000 1.000 CB 1.340 R: 9 7.652 1.430 0.604 0.795 1.000 0.625 CB 0.911 S: 9 3.611 2.105 0.375 0.291 0.625 0.500 CB 0.892 T: 11 7.054 1.971 0.314 0.320 0.900 0.500 CB 1.168 U: 15 14.640 1.822 0.321 0.711 0.929 0.786 CB 1.446 15 residues pruned to eliminate duplicates V: 7 10.614 2.249 0.655 0.620 1.000 0.667 CB 1.040 8 residues pruned to eliminate duplicates W: 10 7.057 1.898 0.515 0.883 0.778 0.667 CB 0.760 10 residues pruned to eliminate duplicates X: 21 19.480 2.041 0.454 0.837 0.850 0.700 CB 1.292 19 residues pruned to eliminate duplicates Y: 9 5.226 1.902 0.235 0.441 0.750 0.375 CB 1.115 Z: 6 2.631 1.642 0.324 0.265 0.600 0.400 C 1.180 Z: 7 10.693 2.117 0.434 0.755 0.833 0.500 CB 1.374 8 residues pruned to eliminate duplicates Z: 8 7.105 1.920 0.141 0.432 0.857 0.571 CB 1.533 Z: 19 20.335 1.962 0.523 0.788 0.944 0.722 CB 1.318 19 residues pruned to eliminate duplicates Z: 8 13.283 2.068 0.471 0.872 1.000 0.714 CB 1.203 8 residues pruned to eliminate duplicates Z: 10 8.052 1.901 0.319 0.479 0.778 0.444 CB 1.405 Z: 10 20.985 2.106 0.403 0.829 1.000 0.778 CB 1.782 11 residues pruned to eliminate duplicates Z: 6 4.870 1.589 0.685 0.305 0.800 0.600 CB 1.264 Z: 8 13.786 2.017 0.729 0.885 1.000 0.857 CB 1.078 7 residues pruned to eliminate duplicates Z: 8 11.965 1.847 0.743 0.745 0.857 0.714 CB 1.316 Z: 12 15.188 1.922 0.446 0.780 0.909 0.545 N 1.416 12 residues pruned to eliminate duplicates Z: 8 15.037 2.170 0.503 0.844 1.000 0.714 N 1.296 8 residues pruned to eliminate duplicates Z: 7 7.265 1.802 0.431 0.850 0.833 0.833 CB 1.022 Z: 9 9.685 2.059 0.166 0.731 0.750 0.500 CB 1.544 9 residues pruned to eliminate duplicates Z: 18 20.712 2.135 0.706 0.832 0.765 0.588 CB 1.354 17 residues pruned to eliminate duplicates Z: 8 3.086 1.784 0.608 0.188 0.429 0.286 N 1.379 Z: 12 16.252 2.119 0.588 0.854 0.909 0.636 CB 1.183 6 residues pruned to eliminate duplicates Z: 18 11.931 2.102 0.499 0.736 0.765 0.588 CB 0.972 11 residues pruned to eliminate duplicates Z: 8 8.886 1.963 0.429 0.577 0.857 0.571 N 1.296 8 residues pruned to eliminate duplicates Z: 18 13.352 2.185 0.321 0.837 0.941 0.824 CB 0.892 18 residues pruned to eliminate duplicates Z: 17 10.125 1.655 0.703 0.356 0.812 0.375 N 1.290 17 residues pruned to eliminate duplicates Z: 12 16.934 1.887 0.319 0.827 1.000 0.727 CB 1.545 12 residues pruned to eliminate duplicates Z: 6 4.482 1.889 0.930 0.278 0.600 0.600 CB 1.178 Z: 8 12.026 2.060 0.563 0.847 0.857 0.571 CB 1.223 8 residues pruned to eliminate duplicates Z: 8 12.079 1.948 0.451 0.699 1.000 1.000 N 1.347 10 residues pruned to eliminate duplicates Z: 7 5.346 1.932 0.281 0.679 0.833 0.833 CB 0.898 Z: 11 8.592 1.935 0.249 0.467 0.800 0.600 N 1.453 11 residues pruned to eliminate duplicates Z: 11 7.265 1.839 0.337 0.704 0.700 0.400 CB 1.109 Z: 6 2.648 1.785 0.657 0.453 0.600 0.600 CB 0.700 Z: 15 26.742 2.047 0.724 0.814 1.000 0.714 CB 1.541 31 residues pruned to eliminate duplicates Z: 6 7.520 1.879 0.760 0.815 1.000 0.600 CB 0.773 6 residues pruned to eliminate duplicates Z: 22 22.589 2.005 0.647 0.779 0.857 0.476 CB 1.362 15 residues pruned to eliminate duplicates Z: 11 2.756 1.533 0.700 0.050 0.600 0.400 N 1.012 Z: 17 10.255 1.964 0.533 0.467 0.812 0.312 CB 1.083 8 residues pruned to eliminate duplicates Z: 9 6.417 1.683 0.232 0.745 0.750 0.625 CB 1.172 Z: 9 5.695 2.086 0.451 0.404 1.000 0.375 CB 0.736 9 residues pruned to eliminate duplicates Z: 12 17.716 2.108 0.671 0.654 0.909 0.545 CB 1.445 12 residues pruned to eliminate duplicates Z: 8 3.483 2.008 0.193 0.774 1.000 0.571 CB 0.431 Z: 6 2.981 1.550 0.811 0.294 0.800 0.800 CB 0.747 Z: 6 8.979 1.864 0.416 0.813 1.000 0.800 CB 1.159 Z: 9 3.862 1.888 0.655 0.147 0.625 0.250 CB 1.081 Z: 7 7.932 1.645 0.907 0.457 1.000 0.333 CB 1.079 Z: 8 8.877 1.677 0.775 0.674 0.714 0.571 O 1.344 Z: 6 4.329 1.701 0.860 0.294 0.600 0.400 O 1.285 3 residues pruned to eliminate duplicates Z: 9 4.882 1.597 0.021 0.641 0.875 0.875 CB 1.060 6 residues pruned to eliminate duplicates Z: 14 13.006 1.949 0.378 0.816 0.923 0.538 CB 1.105 14 residues pruned to eliminate duplicates Z: 9 17.221 2.198 0.451 0.755 1.000 0.625 CB 1.521 9 residues pruned to eliminate duplicates Z: 8 3.544 1.564 0.505 0.250 0.714 0.286 CB 1.062 Z: 13 21.560 1.984 0.605 0.898 1.000 0.917 CB 1.398 14 residues pruned to eliminate duplicates Z: 10 10.212 1.968 0.758 0.362 0.889 0.556 N 1.284 10 residues pruned to eliminate duplicates Z: 7 2.164 1.659 0.340 0.529 0.500 0.333 CB 0.772 Z: 6 3.452 1.566 0.208 0.541 0.800 0.600 CB 0.980 Z: 12 5.640 1.743 0.499 0.385 0.545 0.545 CB 1.348 Z: 6 7.519 1.886 1.196 0.562 0.600 0.600 CB 1.274 6 1.465 1.441 0.607 0.541 0.800 0.600 CB 0.340 ? Z: 8 2.854 1.259 0.254 0.304 0.857 0.429 CB 0.991 Z: 9 5.284 1.679 0.727 0.244 0.750 0.375 C 1.156 Z: 16 36.692 2.508 0.436 0.816 1.000 0.800 CB 1.999 16 residues pruned to eliminate duplicates Z: 9 9.893 1.672 0.767 0.658 1.000 0.625 N 1.023 9 residues pruned to eliminate duplicates Z: 7 5.382 1.863 0.206 0.392 0.833 0.667 N 1.316 7 residues pruned to eliminate duplicates Z: 7 4.258 1.286 0.722 0.749 1.000 0.333 CB 0.628 Z: 6 6.017 1.569 0.806 0.580 1.000 0.400 CB 0.880 Z: 7 4.329 1.558 0.793 0.504 0.833 0.667 CB 0.756 6 1.362 1.624 0.566 0.290 0.600 0.600 CB 0.506 ? Z: 6 2.692 1.240 0.282 0.442 1.000 0.600 N 0.805 Z: 9 4.230 1.687 0.779 0.293 0.625 0.500 CB 1.006 Z: 13 7.365 1.685 0.582 0.397 0.750 0.417 N 1.186 12 residues pruned to eliminate duplicates Z: 11 4.187 1.569 0.236 0.378 0.700 0.300 O 1.111 6 0.777 1.256 0.210 0.298 0.400 0.400 CB 0.716 ? Z: 10 3.760 1.847 0.318 0.416 1.000 0.444 CB 0.562 Z: 6 3.573 1.697 1.156 0.255 0.600 0.200 N 0.964 Z: 6 2.708 1.830 0.093 0.422 0.800 0.400 N 0.821 Z: 6 4.272 1.651 0.315 0.289 0.800 0.600 C 1.394 Z: 6 3.065 1.460 0.105 0.366 0.800 0.600 CB 1.227 6 0.477 1.337 0.447 0.551 0.800 0.400 N 0.131 ? Z: 6 5.376 1.992 0.777 0.414 0.600 0.400 N 1.239 Z: 6 2.015 1.364 0.340 0.429 0.600 0.600 CB 0.885 Z: 6 4.776 1.697 0.144 0.476 0.800 0.600 CB 1.408 7 1.885 1.299 -0.143 0.374 0.833 0.333 CB 0.948 ? Z: 6 3.199 1.914 0.217 0.385 1.000 0.400 CB 0.694 Z: 6 3.748 1.504 0.555 0.287 0.800 0.600 CB 1.139 Z: 10 3.800 1.595 0.573 0.187 0.667 0.333 N 1.102 10 residues pruned to eliminate duplicates Z: 8 10.993 1.870 0.877 0.706 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 18 21.109 2.038 0.575 0.776 0.824 0.529 CB 1.519 19 residues pruned to eliminate duplicates Z: 11 4.123 1.792 0.888 0.350 0.600 0.300 CB 0.756 Z: 13 13.844 1.940 0.751 0.813 0.833 0.583 CB 1.075 13 residues pruned to eliminate duplicates 6 1.320 1.589 -0.285 0.292 0.600 0.400 N 1.093 ? Z: 6 2.320 1.515 0.375 0.277 0.600 0.400 CB 1.069 Z: 10 8.120 1.460 0.300 0.824 1.000 0.778 CB 1.078 Z: 9 7.244 1.727 0.711 0.496 1.000 0.625 CB 0.870 Z: 7 2.597 1.326 0.229 0.331 0.833 0.667 CB 0.940 Z: 7 3.404 1.307 0.309 0.380 0.833 0.500 N 1.108 Z: 11 15.832 2.340 0.684 0.486 0.800 0.400 CB 1.611 11 residues pruned to eliminate duplicates Z: 6 2.946 1.511 0.082 0.407 1.000 1.000 N 0.889 Z: 16 12.261 1.779 0.450 0.845 1.000 0.867 CB 0.912 Z: 15 9.957 1.987 0.486 0.413 0.714 0.286 CB 1.381 15 residues pruned to eliminate duplicates Z: 6 2.379 1.496 0.434 0.271 0.800 0.400 O 0.804 7 residues pruned to eliminate duplicates 7 1.624 1.286 0.579 0.335 0.667 0.333 CB 0.586 ? Z: 8 8.928 1.558 1.104 0.675 1.000 0.571 CB 0.876 14 residues pruned to eliminate duplicates Z: 7 3.500 1.451 1.002 0.254 0.833 0.500 CB 0.783 Z: 8 4.358 1.998 0.104 0.370 0.714 0.429 CB 1.201 Z: 7 2.088 1.748 0.818 0.300 0.667 0.500 CB 0.503 Z: 12 12.916 1.844 0.711 0.816 0.909 0.545 CB 1.031 12 residues pruned to eliminate duplicates 9 1.851 1.439 0.690 0.384 0.625 0.500 CB 0.487 ? Z: 6 4.457 1.163 0.873 0.514 1.000 0.800 N 0.902 Z: 11 7.229 2.047 0.567 0.377 0.700 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 7 4.032 1.429 0.608 0.357 0.833 0.333 CB 1.003 Z: 7 3.239 1.285 0.208 0.410 1.000 0.833 O 0.936 Z: 6 2.531 1.374 0.244 0.351 0.800 0.400 CB 0.973 Z: 7 2.142 1.722 0.602 0.556 0.500 0.333 N 0.601 Z: 6 6.541 1.589 0.964 0.831 0.800 0.600 CA 0.880 Z: 6 2.073 1.170 0.637 0.353 0.800 0.600 CB 0.709 8 1.394 1.307 0.138 0.214 0.571 0.571 O 0.868 ? Z: 7 4.124 1.396 0.667 0.810 0.833 0.500 CB 0.663 Using tripeptides from previous cycle as seeds Z: 8 8.224 2.028 0.255 0.519 0.857 0.429 CB 1.398 7 residues pruned to eliminate duplicates Z: 9 4.903 1.533 0.368 0.603 0.750 0.750 CB 0.999 5 residues pruned to eliminate duplicates Z: 6 4.241 1.718 0.465 0.319 0.800 0.800 N 1.151 6 residues pruned to eliminate duplicates 6 1.419 1.420 0.393 0.324 0.800 0.600 CB 0.487 ? Z: 6 3.506 1.413 0.406 0.437 0.800 0.800 CA 1.053 6 residues pruned to eliminate duplicates Z: 6 3.061 1.164 0.302 0.362 1.000 0.800 CA 1.047 6 residues pruned to eliminate duplicates Z: 21 39.887 2.473 0.402 0.847 0.950 0.850 N 2.010 21 residues pruned to eliminate duplicates Z: 14 13.820 2.088 0.580 0.425 0.846 0.538 CB 1.485 9 residues pruned to eliminate duplicates Z: 23 36.316 2.280 0.434 0.826 0.955 0.636 CB 1.869 37 residues pruned to eliminate duplicates Z: 13 18.173 2.113 0.696 0.715 0.833 0.750 CB 1.446 13 residues pruned to eliminate duplicates Z: 15 18.656 2.318 0.293 0.606 0.929 0.786 CB 1.621 15 residues pruned to eliminate duplicates Z: 18 18.825 2.104 0.693 0.572 0.706 0.471 N 1.694 18 residues pruned to eliminate duplicates Z: 10 15.933 2.153 0.661 0.639 0.778 0.444 CA 1.677 10 residues pruned to eliminate duplicates Z: 21 30.864 2.426 0.315 0.750 0.950 0.750 CB 1.821 21 residues pruned to eliminate duplicates Z: 25 31.892 2.308 0.558 0.623 0.875 0.583 CB 1.843 25 residues pruned to eliminate duplicates Z: 17 32.484 2.611 0.350 0.756 0.938 0.688 CB 1.956 17 residues pruned to eliminate duplicates Z: 18 30.335 2.597 0.250 0.772 0.941 0.765 CB 1.894 18 residues pruned to eliminate duplicates Z: 20 35.870 2.465 0.661 0.751 0.895 0.579 CB 1.795 20 residues pruned to eliminate duplicates Z: 22 39.756 2.471 0.597 0.767 0.952 0.857 CB 1.822 22 residues pruned to eliminate duplicates Z: 12 27.161 2.589 0.471 0.686 0.909 0.818 CB 1.994 12 residues pruned to eliminate duplicates Z: 17 28.200 2.538 0.603 0.719 0.812 0.625 N 1.750 17 residues pruned to eliminate duplicates Z: 18 29.146 2.426 0.634 0.723 0.824 0.529 N 1.770 18 residues pruned to eliminate duplicates Z: 23 34.524 2.353 0.434 0.717 0.955 0.818 CB 1.878 23 residues pruned to eliminate duplicates Z: 20 32.923 2.503 0.574 0.743 0.842 0.789 N 1.831 20 residues pruned to eliminate duplicates Z: 17 32.855 2.481 0.621 0.698 1.000 0.750 CB 1.704 17 residues pruned to eliminate duplicates Z: 6 6.798 2.098 0.476 0.452 0.800 0.600 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 9.023 1.991 0.334 0.788 1.000 0.800 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 9.682 2.021 0.231 0.527 1.000 0.500 CA 1.548 6 residues pruned to eliminate duplicates Z: 8 9.252 1.931 0.158 0.681 1.000 0.571 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 7.211 1.549 0.887 0.745 1.000 0.400 CB 0.887 Z: 8 8.339 2.005 0.224 0.722 0.857 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 12 12.475 2.049 0.436 0.511 0.909 0.545 CB 1.392 12 residues pruned to eliminate duplicates Z: 11 12.958 2.166 0.221 0.580 0.900 0.800 N 1.595 11 residues pruned to eliminate duplicates Z: 13 15.259 2.177 0.665 0.532 1.000 0.500 CB 1.177 13 residues pruned to eliminate duplicates Z: 15 14.833 1.922 0.611 0.531 0.929 0.643 N 1.337 15 residues pruned to eliminate duplicates Z: 15 18.214 2.154 0.433 0.604 0.857 0.643 CB 1.666 15 residues pruned to eliminate duplicates Z: 14 16.479 2.101 0.689 0.691 0.769 0.615 CB 1.406 14 residues pruned to eliminate duplicates Z: 15 22.580 2.091 0.787 0.787 0.857 0.500 CB 1.464 15 residues pruned to eliminate duplicates Z: 13 20.834 2.205 0.737 0.612 0.917 0.667 CB 1.540 13 residues pruned to eliminate duplicates Z: 20 31.494 2.129 0.982 0.843 0.947 0.526 CB 1.346 22 residues pruned to eliminate duplicates Z: 17 21.929 2.150 0.787 0.742 0.750 0.562 CB 1.531 17 residues pruned to eliminate duplicates Z: 18 22.291 2.082 0.663 0.631 0.941 0.471 CB 1.468 18 residues pruned to eliminate duplicates Z: 11 19.752 2.137 1.327 0.611 0.800 0.600 CB 1.413 12 residues pruned to eliminate duplicates Z: 21 28.981 2.103 0.787 0.873 0.850 0.750 CB 1.478 20 residues pruned to eliminate duplicates Z: 11 8.900 1.825 0.862 0.773 0.800 0.500 CB 0.813 11 residues pruned to eliminate duplicates Z: 10 7.160 1.992 0.838 0.517 0.667 0.444 N 0.961 10 residues pruned to eliminate duplicates Z: 21 20.344 2.097 0.738 0.613 0.800 0.400 CB 1.401 21 residues pruned to eliminate duplicates Z: 11 9.806 1.874 1.018 0.406 0.900 0.600 CB 1.006 9 residues pruned to eliminate duplicates Z: 13 17.228 1.873 0.892 0.747 0.917 0.583 CB 1.228 12 residues pruned to eliminate duplicates Z: 11 11.321 1.734 0.898 0.717 0.900 0.800 CB 0.993 11 residues pruned to eliminate duplicates Z: 13 15.122 1.690 0.879 0.658 0.917 0.417 CB 1.295 12 residues pruned to eliminate duplicates Z: 7 8.837 1.673 0.332 0.716 1.000 0.500 N 1.331 Z: 8 9.166 1.757 0.229 0.815 1.000 0.714 CB 1.221 7 residues pruned to eliminate duplicates Z: 7 9.651 1.913 0.249 0.778 1.000 0.833 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 12.050 1.954 0.317 0.818 1.000 0.800 CB 1.588 7 residues pruned to eliminate duplicates Z: 7 5.335 1.848 0.022 0.626 0.667 0.500 N 1.537 7 residues pruned to eliminate duplicates Z: 7 3.722 1.582 0.164 0.318 0.833 0.667 N 1.210 4 residues pruned to eliminate duplicates Z: 11 6.733 1.623 0.260 0.619 0.700 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 7 9.211 2.124 0.222 0.711 1.000 0.667 N 1.197 6 residues pruned to eliminate duplicates Z: 6 14.382 2.176 0.661 0.827 1.000 0.800 CB 1.341 6 residues pruned to eliminate duplicates Z: 6 5.102 2.237 0.127 0.488 0.600 0.600 CB 1.527 6 residues pruned to eliminate duplicates Z: 8 7.721 2.029 0.101 0.659 0.857 0.714 CB 1.315 8 residues pruned to eliminate duplicates Z: 8 12.521 2.129 0.491 0.758 0.857 0.714 CB 1.383 10 residues pruned to eliminate duplicates Z: 9 9.530 2.087 0.175 0.814 0.750 0.750 CB 1.395 8 residues pruned to eliminate duplicates Z: 9 13.090 2.082 0.438 0.807 1.000 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 7 3.463 1.812 0.115 0.279 0.833 0.667 CB 1.078 8 residues pruned to eliminate duplicates Z: 6 4.807 1.961 0.129 0.664 0.600 0.600 CB 1.390 5 residues pruned to eliminate duplicates Z: 11 9.205 1.647 0.795 0.739 0.800 0.600 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 11.542 1.789 0.551 0.870 1.000 0.857 CA 1.147 16 residues pruned to eliminate duplicates Z: 12 15.284 1.726 0.645 0.820 0.909 0.909 O 1.353 12 residues pruned to eliminate duplicates Z: 12 7.192 1.720 0.455 0.515 0.727 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 11 8.536 1.809 0.299 0.508 0.900 0.300 CB 1.266 Z: 9 10.185 1.851 0.531 0.612 0.750 0.375 N 1.523 9 residues pruned to eliminate duplicates Z: 7 6.517 1.935 0.307 0.647 0.833 0.667 CB 1.101 Z: 12 15.958 2.082 0.227 0.816 0.909 0.636 CB 1.575 7 residues pruned to eliminate duplicates Z: 11 9.253 1.898 0.334 0.758 0.800 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 9 7.022 1.923 0.322 0.668 0.750 0.500 N 1.115 Z: 12 17.029 1.867 1.059 0.857 0.909 0.727 CB 1.083 33 residues pruned to eliminate duplicates Z: 12 15.249 1.886 1.098 0.745 0.727 0.545 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 14.938 2.161 1.158 0.664 0.750 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 11 8.079 1.895 0.774 0.594 0.800 0.500 CB 0.869 11 residues pruned to eliminate duplicates Z: 12 14.633 1.973 0.746 0.447 0.909 0.273 CB 1.487 12 residues pruned to eliminate duplicates Z: 10 10.581 2.051 0.928 0.351 0.778 0.222 CB 1.347 10 residues pruned to eliminate duplicates Z: 12 7.275 1.818 0.899 0.372 0.545 0.364 N 1.336 12 residues pruned to eliminate duplicates Z: 11 8.975 1.996 0.494 0.423 0.800 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 12 13.636 2.091 0.653 0.724 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 13 15.885 2.045 0.859 0.696 0.833 0.750 CB 1.210 13 residues pruned to eliminate duplicates Z: 14 16.946 2.050 0.827 0.709 0.923 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 12 14.506 2.105 0.756 0.561 0.818 0.455 CB 1.363 12 residues pruned to eliminate duplicates Z: 10 7.362 2.082 0.136 0.625 0.778 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 6.742 2.067 0.462 0.543 0.667 0.556 N 1.070 10 residues pruned to eliminate duplicates Z: 6 6.528 1.927 0.706 0.612 0.600 0.600 CB 1.331 6 residues pruned to eliminate duplicates 7 1.729 1.712 0.252 0.242 0.667 0.500 CB 0.666 ? Z: 7 3.668 1.680 0.683 0.275 0.667 0.333 CB 1.025 Z: 7 6.283 1.919 0.462 0.503 0.833 0.333 CB 1.094 Z: 7 9.232 1.854 1.005 0.540 1.000 0.333 CB 0.975 Z: 9 19.950 2.007 0.693 0.832 1.000 0.750 N 1.558 15 residues pruned to eliminate duplicates Z: 10 15.000 1.938 0.313 0.750 1.000 0.778 N 1.573 10 residues pruned to eliminate duplicates Z: 20 16.687 2.032 0.571 0.557 0.947 0.474 CB 1.197 29 residues pruned to eliminate duplicates Z: 9 14.567 1.893 0.692 0.857 1.000 0.875 N 1.184 9 residues pruned to eliminate duplicates Z: 20 11.291 1.863 0.257 0.523 0.947 0.632 CB 1.141 20 residues pruned to eliminate duplicates Z: 7 13.100 2.042 0.460 0.712 1.000 0.833 CB 1.480 7 residues pruned to eliminate duplicates Z: 12 12.982 1.962 0.543 0.624 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 8 8.611 1.638 0.884 0.788 0.857 0.571 CB 0.955 16 residues pruned to eliminate duplicates Z: 7 8.266 1.748 0.754 0.800 1.000 0.667 CB 0.847 8 residues pruned to eliminate duplicates Z: 11 7.923 1.448 0.767 0.697 0.800 0.500 N 1.022 10 residues pruned to eliminate duplicates Z: 9 9.602 1.581 0.657 0.847 1.000 0.625 CB 0.962 9 residues pruned to eliminate duplicates Z: 8 5.784 1.642 0.312 0.777 1.000 0.571 CB 0.795 8 residues pruned to eliminate duplicates Z: 6 2.729 1.449 0.528 0.579 0.600 0.200 N 0.852 6 residues pruned to eliminate duplicates Z: 7 5.890 1.580 0.559 0.677 0.833 0.333 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 5.933 1.324 0.604 0.696 1.000 0.500 CB 0.953 5 residues pruned to eliminate duplicates Z: 7 2.288 1.519 0.121 0.443 0.833 0.667 CB 0.698 7 residues pruned to eliminate duplicates Z: 8 10.039 1.970 0.249 0.653 0.857 0.714 CB 1.560 9 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 21 B: 8 C: 6 D: 7 E: 7 F: 6 G: 12 H: 7 I: 7 J: 7 K: 6 L: 24 M: 9 N: 9 O: 19 P: 27 Q: 12 R: 8 CC for partial structure against native data = 12.50 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.591, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.689, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3460 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 630 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 41.444 2.433 0.474 0.856 0.952 0.810 CB 1.954 B: 13 18.892 2.190 0.497 0.802 0.750 0.667 CB 1.704 C: 21 56.235 2.461 0.711 0.908 1.000 0.950 CB 2.121 22 residues pruned to eliminate duplicates D: 21 23.661 2.150 0.604 0.792 0.900 0.700 CB 1.319 13 residues pruned to eliminate duplicates E: 20 34.696 2.503 0.314 0.841 0.947 0.789 CB 1.905 20 residues pruned to eliminate duplicates F: 22 47.940 2.397 0.557 0.876 1.000 0.810 CB 2.037 22 residues pruned to eliminate duplicates G: 18 27.764 2.203 0.650 0.861 0.882 0.765 N 1.543 21 residues pruned to eliminate duplicates H: 9 8.798 2.102 0.040 0.645 0.875 0.500 CB 1.421 I: 9 17.812 2.235 0.376 0.810 1.000 0.750 CB 1.564 J: 8 14.812 2.363 0.458 0.790 0.857 0.714 CB 1.470 9 residues pruned to eliminate duplicates K: 22 39.787 2.415 0.584 0.854 0.952 0.762 CB 1.759 21 residues pruned to eliminate duplicates L: 19 34.589 2.422 0.597 0.826 0.889 0.778 CB 1.789 19 residues pruned to eliminate duplicates M: 14 20.506 2.012 0.675 0.809 0.923 0.692 CB 1.397 14 residues pruned to eliminate duplicates N: 21 43.381 2.445 0.481 0.901 1.000 0.750 CB 1.913 21 residues pruned to eliminate duplicates O: 15 14.836 2.226 0.377 0.839 0.857 0.786 CB 1.127 P: 6 5.753 2.029 1.458 0.705 0.600 0.400 CB 0.714 6 residues pruned to eliminate duplicates Q: 6 6.002 2.121 0.782 0.273 0.800 0.400 CB 1.148 R: 6 2.447 1.877 0.186 0.252 0.600 0.400 CB 1.089 S: 21 38.975 2.530 0.329 0.887 0.950 0.700 CB 1.966 22 residues pruned to eliminate duplicates T: 7 5.944 1.953 0.530 0.495 0.833 0.500 CB 0.980 U: 12 18.238 2.133 0.313 0.846 1.000 0.727 CB 1.459 12 residues pruned to eliminate duplicates V: 15 28.764 2.383 0.484 0.804 0.857 0.714 CB 1.945 15 residues pruned to eliminate duplicates W: 8 18.313 2.406 0.235 0.757 1.000 0.857 CB 1.853 8 residues pruned to eliminate duplicates X: 11 28.686 2.306 0.673 0.824 0.900 0.900 CB 1.974 11 residues pruned to eliminate duplicates Y: 12 22.347 2.094 0.490 0.782 0.909 0.727 CB 1.853 13 residues pruned to eliminate duplicates Z: 7 10.894 2.095 0.765 0.805 0.833 0.833 N 1.106 5 residues pruned to eliminate duplicates Z: 10 6.944 1.806 0.289 0.850 0.889 0.667 CB 0.828 Z: 12 23.401 2.358 0.577 0.807 0.818 0.727 N 1.774 12 residues pruned to eliminate duplicates Z: 7 11.649 2.283 0.203 0.843 0.833 0.667 N 1.547 7 residues pruned to eliminate duplicates Z: 21 41.200 2.456 0.426 0.873 0.950 0.850 N 2.016 21 residues pruned to eliminate duplicates Z: 15 17.131 2.009 0.595 0.717 0.786 0.429 CB 1.494 15 residues pruned to eliminate duplicates Z: 7 5.150 1.365 0.428 0.727 0.833 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 19 36.414 2.487 0.239 0.899 0.944 0.833 CA 2.108 19 residues pruned to eliminate duplicates Z: 10 9.653 2.120 0.972 0.724 0.889 0.667 CB 0.707 6 1.657 1.482 0.358 0.287 0.400 0.400 O 1.169 ? Z: 6 17.550 2.547 0.255 0.861 1.000 1.000 CB 1.805 6 residues pruned to eliminate duplicates Z: 7 11.964 2.186 0.562 0.825 0.833 0.833 CB 1.296 Z: 10 5.711 1.752 0.074 0.419 0.889 0.556 CB 1.238 Z: 21 35.038 2.380 0.604 0.775 0.900 0.700 CB 1.788 21 residues pruned to eliminate duplicates Z: 21 32.758 2.319 0.735 0.828 0.850 0.550 CB 1.613 21 residues pruned to eliminate duplicates Z: 7 9.156 2.227 0.567 0.877 0.833 0.833 CB 0.934 7 residues pruned to eliminate duplicates Z: 9 11.992 1.896 0.796 0.756 1.000 0.625 CB 0.991 Z: 9 8.635 1.965 0.161 0.543 0.875 0.500 CB 1.467 9 residues pruned to eliminate duplicates Z: 13 22.182 2.053 0.540 0.848 0.917 0.750 CB 1.639 13 residues pruned to eliminate duplicates Z: 9 6.413 1.774 0.727 0.530 0.625 0.375 N 1.151 5 residues pruned to eliminate duplicates Z: 13 12.522 2.288 0.541 0.812 0.750 0.750 CB 1.042 13 residues pruned to eliminate duplicates Z: 11 4.924 2.272 0.153 0.504 0.800 0.700 CB 0.740 11 residues pruned to eliminate duplicates Z: 7 9.013 1.871 0.281 0.789 1.000 0.667 CB 1.191 Z: 11 8.074 1.607 0.205 0.827 0.900 0.700 CB 1.103 7 residues pruned to eliminate duplicates Z: 8 5.064 1.917 -0.110 0.611 0.857 0.857 CB 1.178 Z: 7 11.701 2.026 0.420 0.763 1.000 0.667 CB 1.314 Z: 11 15.122 2.217 0.697 0.677 0.900 0.500 CB 1.199 11 residues pruned to eliminate duplicates 6 1.448 1.523 1.240 0.629 0.800 0.600 CB 0.210 ? Z: 9 8.812 2.088 0.253 0.554 0.750 0.625 CB 1.508 9 residues pruned to eliminate duplicates Z: 9 12.025 1.880 1.169 0.476 0.750 0.500 O 1.424 Z: 11 5.199 1.875 0.172 0.421 0.700 0.200 N 1.161 Z: 10 6.607 1.736 0.424 0.848 0.889 0.667 CB 0.744 10 residues pruned to eliminate duplicates Z: 8 6.383 1.980 0.292 0.494 0.857 0.714 CB 1.107 7 residues pruned to eliminate duplicates Z: 10 14.623 2.108 0.425 0.820 0.889 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 6 2.662 1.629 0.221 0.537 0.800 0.400 CB 0.721 Z: 8 6.046 1.923 -0.039 0.657 0.857 0.857 CB 1.247 Z: 7 9.145 2.099 0.138 0.839 1.000 0.667 N 1.167 7 residues pruned to eliminate duplicates Z: 11 11.699 2.325 0.427 0.839 1.000 0.900 CB 0.832 11 residues pruned to eliminate duplicates Z: 6 2.673 1.376 0.408 0.293 1.000 0.600 CB 0.778 Z: 8 3.416 1.626 0.579 0.307 0.571 0.143 CB 1.091 6 1.793 1.525 0.699 0.297 0.600 0.400 CB 0.647 ? Z: 7 4.383 1.699 -0.062 0.393 1.000 0.500 N 1.257 Z: 12 20.292 2.274 0.461 0.775 0.818 0.727 CB 1.766 12 residues pruned to eliminate duplicates Z: 6 7.115 1.766 0.772 0.416 0.800 0.600 CA 1.388 Z: 8 2.785 1.616 0.131 0.551 0.857 0.571 CB 0.640 Z: 7 2.245 1.642 0.456 0.236 0.667 0.333 CB 0.781 Z: 6 3.229 1.721 0.238 0.303 0.600 0.400 CB 1.407 6 residues pruned to eliminate duplicates Z: 20 28.945 2.323 0.568 0.849 0.842 0.526 CB 1.605 20 residues pruned to eliminate duplicates Z: 8 8.505 2.292 0.627 0.780 0.857 0.714 CB 0.786 8 residues pruned to eliminate duplicates Z: 11 11.475 1.934 0.710 0.794 0.800 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 6 6.678 1.714 0.452 0.691 1.000 0.600 CB 1.007 Z: 9 6.449 1.773 0.204 0.803 0.875 0.625 CB 0.937 9 residues pruned to eliminate duplicates 6 1.907 1.306 0.226 0.277 0.800 0.400 O 0.857 ? Z: 23 25.261 1.934 0.643 0.828 0.909 0.636 CB 1.403 22 residues pruned to eliminate duplicates Z: 19 16.579 1.899 0.525 0.718 0.778 0.611 CB 1.424 19 residues pruned to eliminate duplicates Z: 7 2.307 1.675 -0.062 0.395 0.667 0.333 CB 1.005 Z: 7 3.847 1.390 0.229 0.497 1.000 0.667 N 0.921 Z: 13 5.061 1.704 0.442 0.211 0.750 0.333 N 1.116 Z: 8 7.125 1.862 0.189 0.791 1.000 0.571 CB 0.942 8 residues pruned to eliminate duplicates 6 1.576 1.289 0.335 0.484 0.600 0.400 CB 0.694 ? Z: 6 2.664 1.629 0.222 0.550 0.800 0.600 CB 0.712 Z: 16 15.109 2.065 0.564 0.650 0.800 0.600 N 1.313 16 residues pruned to eliminate duplicates Z: 8 6.504 1.938 0.140 0.623 0.857 0.714 CB 1.156 Z: 6 9.219 2.204 0.282 0.466 1.000 0.600 CB 1.511 6 residues pruned to eliminate duplicates 6 1.679 1.209 0.562 0.333 0.600 0.600 O 0.796 ? Z: 15 16.007 1.880 0.446 0.901 0.929 0.786 CB 1.209 11 residues pruned to eliminate duplicates Z: 7 3.206 1.832 0.271 0.300 0.667 0.333 N 1.055 Z: 7 4.459 1.875 0.175 0.480 0.833 0.333 N 1.012 Z: 9 3.352 1.678 0.023 0.331 0.750 0.500 CB 1.108 Z: 6 2.419 1.430 0.293 0.290 0.800 0.600 CB 0.926 Z: 7 8.382 1.769 0.459 0.809 0.833 0.833 N 1.215 Z: 12 10.054 1.698 0.669 0.727 0.818 0.545 CB 1.065 Z: 12 8.166 1.653 0.522 0.796 0.909 0.636 CB 0.831 Z: 7 3.673 1.480 0.266 0.607 0.833 0.333 O 0.867 Z: 8 4.509 2.003 0.205 0.343 0.857 0.429 CB 0.978 Z: 6 3.395 1.323 0.057 0.492 1.000 0.400 CB 1.094 Z: 8 3.273 1.560 0.426 0.327 0.714 0.714 CB 0.942 Z: 9 6.937 1.860 0.306 0.637 0.875 0.500 CB 1.015 Z: 8 7.459 1.682 0.626 0.759 0.857 0.714 CB 0.955 8 residues pruned to eliminate duplicates 6 1.760 1.361 0.468 0.409 0.600 0.200 CB 0.722 ? Z: 7 2.822 1.399 0.633 0.347 0.667 0.333 CB 0.893 Z: 16 7.072 1.738 0.297 0.383 0.733 0.400 CB 1.252 Z: 8 4.913 1.459 0.442 0.422 0.857 0.286 CB 1.117 Z: 11 11.284 2.130 0.446 0.781 0.900 0.900 CB 1.005 7 residues pruned to eliminate duplicates Z: 6 3.828 1.597 0.313 0.286 0.800 0.400 CB 1.297 Z: 12 9.012 2.132 0.443 0.642 0.818 0.545 CB 0.945 9 residues pruned to eliminate duplicates 6 1.918 1.599 0.527 0.259 0.600 0.200 CB 0.772 ? Z: 6 4.302 1.397 0.581 0.470 1.000 0.600 C 0.898 Z: 8 5.195 1.718 0.460 0.465 0.714 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 6.520 1.907 0.166 0.526 0.714 0.429 N 1.512 8 residues pruned to eliminate duplicates Z: 6 6.438 1.753 0.589 0.519 0.800 0.600 CB 1.268 Z: 6 3.255 1.674 0.009 0.543 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates 8 1.849 1.309 0.350 0.212 0.714 0.429 N 0.778 ? Z: 7 2.793 1.385 0.269 0.311 0.833 0.667 CB 0.960 8 1.916 1.450 0.332 0.280 0.571 0.429 CB 0.841 ? Z: 12 6.813 1.785 0.093 0.787 0.909 0.455 CB 0.900 10 residues pruned to eliminate duplicates Z: 6 6.123 1.937 0.483 0.601 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates 6 1.740 1.501 0.165 0.305 0.800 0.200 CB 0.691 ? Z: 7 4.120 1.506 0.404 0.562 0.833 0.667 CB 0.899 7 residues pruned to eliminate duplicates Z: 10 3.885 1.412 0.514 0.326 0.889 0.444 CB 0.825 6 1.441 1.261 0.012 0.643 0.800 0.600 C 0.553 ? Z: 6 3.854 1.195 0.466 0.833 1.000 0.800 N 0.739 Z: 14 12.413 2.139 0.278 0.579 0.923 0.692 CB 1.263 21 residues pruned to eliminate duplicates Z: 8 2.864 1.570 0.396 0.270 0.571 0.286 N 1.123 Z: 6 7.941 1.510 1.265 0.642 0.800 0.800 O 1.137 6 1.612 1.025 0.702 0.258 0.800 0.400 CB 0.681 ? Z: 6 10.428 2.349 -0.015 0.828 1.000 1.000 CB 1.517 6 residues pruned to eliminate duplicates 7 1.585 1.320 -0.142 0.214 0.833 0.500 O 0.960 ? Z: 6 2.767 1.385 0.834 0.494 0.800 0.600 CA 0.613 Z: 7 2.404 1.052 0.568 0.437 0.833 0.667 O 0.762 Z: 6 3.207 1.124 0.500 0.737 0.800 0.600 CB 0.859 Z: 9 3.946 1.620 0.195 0.385 0.625 0.500 CB 1.304 Z: 8 7.667 1.640 0.171 0.550 1.000 0.571 CB 1.437 Z: 6 3.418 1.318 0.487 0.644 0.800 0.800 N 0.852 Z: 7 3.388 1.376 0.433 0.514 1.000 0.500 CB 0.692 Z: 14 22.483 2.221 0.504 0.630 0.923 0.846 N 1.789 14 residues pruned to eliminate duplicates Z: 6 2.398 1.481 0.277 0.299 0.600 0.400 CB 1.182 Z: 8 2.957 1.561 0.229 0.135 0.714 0.429 N 1.284 Z: 10 3.822 1.390 0.599 0.402 0.556 0.444 O 1.144 10 residues pruned to eliminate duplicates Z: 8 5.635 1.664 0.621 0.392 0.857 0.143 N 1.032 Z: 9 9.359 1.654 0.566 0.871 0.875 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 4.555 1.568 0.369 0.455 0.833 0.500 CB 1.088 Using tripeptides from previous cycle as seeds Z: 18 17.093 2.103 0.429 0.634 0.824 0.529 CB 1.478 18 residues pruned to eliminate duplicates Z: 20 42.051 2.371 0.801 0.772 0.947 0.842 N 1.875 20 residues pruned to eliminate duplicates Z: 21 45.908 2.495 0.511 0.873 1.000 0.850 CB 1.983 21 residues pruned to eliminate duplicates Z: 20 27.203 2.206 0.662 0.795 0.789 0.632 CB 1.665 20 residues pruned to eliminate duplicates Z: 17 15.101 2.102 0.525 0.602 0.750 0.500 N 1.425 17 residues pruned to eliminate duplicates Z: 12 26.926 2.418 0.376 0.803 1.000 0.636 N 1.872 12 residues pruned to eliminate duplicates Z: 16 11.567 2.138 0.436 0.661 0.600 0.533 N 1.396 16 residues pruned to eliminate duplicates Z: 19 46.968 2.405 0.815 0.862 0.944 0.833 CB 1.973 18 residues pruned to eliminate duplicates Z: 22 35.291 2.159 0.818 0.829 0.857 0.714 CB 1.723 22 residues pruned to eliminate duplicates Z: 23 35.553 2.341 0.619 0.762 0.864 0.591 CB 1.835 23 residues pruned to eliminate duplicates Z: 20 38.042 2.511 0.525 0.768 0.947 0.842 CB 1.897 20 residues pruned to eliminate duplicates Z: 21 40.711 2.422 0.565 0.834 0.950 0.800 CB 1.896 21 residues pruned to eliminate duplicates Z: 11 14.388 2.297 0.711 0.371 0.900 0.700 CB 1.477 11 residues pruned to eliminate duplicates Z: 21 19.122 2.297 0.449 0.569 0.850 0.650 CB 1.414 21 residues pruned to eliminate duplicates Z: 14 11.304 2.332 0.213 0.640 0.692 0.615 CB 1.405 14 residues pruned to eliminate duplicates Z: 20 33.328 2.506 0.632 0.748 0.895 0.684 CB 1.674 21 residues pruned to eliminate duplicates Z: 12 27.032 2.455 0.765 0.696 0.909 0.455 N 1.730 12 residues pruned to eliminate duplicates Z: 11 13.464 2.109 0.466 0.597 0.900 0.800 CB 1.396 11 residues pruned to eliminate duplicates Z: 22 21.683 2.271 0.674 0.666 0.762 0.476 CB 1.401 22 residues pruned to eliminate duplicates Z: 6 2.552 1.687 -0.069 0.304 0.800 0.400 O 1.130 5 residues pruned to eliminate duplicates 6 1.937 1.437 0.241 0.264 0.800 0.600 CB 0.795 ? Z: 8 5.483 1.584 0.351 0.824 0.857 0.571 CB 0.853 8 residues pruned to eliminate duplicates Z: 6 5.643 1.680 0.824 0.842 0.800 0.800 CB 0.767 6 residues pruned to eliminate duplicates Z: 7 6.409 1.922 0.293 0.559 0.833 0.500 N 1.193 7 residues pruned to eliminate duplicates Z: 6 8.321 2.148 0.278 0.600 0.800 0.400 N 1.540 6 residues pruned to eliminate duplicates Z: 6 5.438 1.777 0.173 0.478 0.800 0.600 CB 1.491 7 residues pruned to eliminate duplicates Z: 6 5.453 1.667 0.290 0.497 1.000 0.600 CB 1.137 5 residues pruned to eliminate duplicates Z: 6 5.936 1.970 0.794 0.697 1.000 0.600 CB 0.628 Z: 6 6.029 1.951 0.180 0.651 1.000 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 7 7.982 2.076 0.196 0.616 1.000 0.500 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 6.212 1.558 0.353 0.759 1.000 0.200 O 1.047 Z: 6 5.758 1.604 0.380 0.680 0.800 0.200 O 1.233 6 residues pruned to eliminate duplicates Z: 12 13.177 1.875 0.458 0.590 0.818 0.727 O 1.629 12 residues pruned to eliminate duplicates Z: 12 13.646 2.231 0.292 0.620 0.909 0.636 CB 1.402 12 residues pruned to eliminate duplicates Z: 16 16.411 2.128 0.547 0.625 0.933 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 12 9.402 2.252 0.243 0.560 0.727 0.364 CB 1.313 12 residues pruned to eliminate duplicates Z: 14 12.676 2.124 0.477 0.594 0.769 0.462 CB 1.331 14 residues pruned to eliminate duplicates Z: 13 18.482 2.219 0.471 0.523 0.917 0.750 N 1.743 13 residues pruned to eliminate duplicates Z: 21 15.698 2.030 0.511 0.430 0.850 0.550 CB 1.447 21 residues pruned to eliminate duplicates Z: 18 15.188 2.215 0.567 0.530 0.765 0.471 CB 1.348 18 residues pruned to eliminate duplicates Z: 15 14.026 2.112 0.567 0.554 0.857 0.500 N 1.253 15 residues pruned to eliminate duplicates Z: 18 33.165 2.313 0.936 0.752 0.882 0.706 CB 1.626 33 residues pruned to eliminate duplicates Z: 19 30.108 2.150 0.753 0.864 0.889 0.500 CB 1.553 19 residues pruned to eliminate duplicates Z: 11 8.629 1.982 1.098 0.594 0.600 0.300 CB 1.000 11 residues pruned to eliminate duplicates Z: 19 22.035 2.262 0.592 0.670 0.778 0.556 N 1.586 19 residues pruned to eliminate duplicates Z: 18 22.960 2.195 0.677 0.524 0.824 0.647 N 1.794 18 residues pruned to eliminate duplicates Z: 13 8.335 2.038 0.826 0.358 0.583 0.500 CB 1.292 13 residues pruned to eliminate duplicates Z: 8 7.262 2.071 0.745 0.563 0.714 0.286 CB 1.000 6 residues pruned to eliminate duplicates Z: 12 26.237 2.038 1.106 0.786 1.000 0.636 CB 1.433 11 residues pruned to eliminate duplicates Z: 14 16.270 1.952 0.710 0.756 0.846 0.769 CB 1.272 14 residues pruned to eliminate duplicates Z: 12 14.053 1.720 1.011 0.700 1.000 0.636 CB 1.021 9 residues pruned to eliminate duplicates Z: 25 22.269 1.957 0.772 0.775 0.792 0.417 CB 1.298 24 residues pruned to eliminate duplicates Z: 24 22.092 1.970 0.744 0.778 0.783 0.435 CB 1.340 24 residues pruned to eliminate duplicates Z: 10 7.979 1.722 0.270 0.549 0.889 0.444 CB 1.305 7 residues pruned to eliminate duplicates Z: 6 12.221 1.772 0.895 0.839 1.000 1.000 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 9.777 1.845 0.567 0.808 0.800 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 7 11.007 1.818 0.515 0.763 1.000 0.500 N 1.292 7 residues pruned to eliminate duplicates Z: 9 16.524 2.443 0.189 0.819 0.875 0.625 CB 1.743 8 residues pruned to eliminate duplicates Z: 10 18.411 2.232 0.291 0.849 1.000 0.778 CB 1.579 9 residues pruned to eliminate duplicates Z: 8 21.675 2.515 0.718 0.747 0.857 0.571 CB 1.775 9 residues pruned to eliminate duplicates Z: 9 19.754 2.479 0.410 0.746 0.875 0.625 CB 1.832 9 residues pruned to eliminate duplicates Z: 10 12.148 2.286 0.461 0.656 0.667 0.444 CB 1.573 10 residues pruned to eliminate duplicates Z: 9 18.311 2.448 0.441 0.807 1.000 0.625 CB 1.404 9 residues pruned to eliminate duplicates Z: 10 13.283 2.066 0.682 0.653 0.778 0.444 CB 1.420 10 residues pruned to eliminate duplicates Z: 7 4.212 1.870 0.463 0.545 1.000 0.500 CB 0.602 7 residues pruned to eliminate duplicates Z: 8 7.763 1.938 0.424 0.487 0.857 0.714 CB 1.256 8 residues pruned to eliminate duplicates Z: 16 12.724 1.886 0.548 0.622 0.800 0.667 CB 1.254 13 residues pruned to eliminate duplicates Z: 12 14.434 1.852 0.527 0.823 0.909 0.818 CB 1.280 12 residues pruned to eliminate duplicates Z: 11 12.641 1.862 0.839 0.508 0.800 0.400 CB 1.448 11 residues pruned to eliminate duplicates Z: 7 4.718 1.859 0.175 0.855 1.000 1.000 CB 0.651 7 residues pruned to eliminate duplicates Z: 8 8.662 1.970 0.484 0.750 1.000 0.857 CB 0.896 9 residues pruned to eliminate duplicates Z: 7 4.141 1.718 0.589 0.761 0.833 0.667 CB 0.589 7 residues pruned to eliminate duplicates Z: 7 2.925 1.843 0.058 0.694 0.667 0.667 CB 0.769 7 residues pruned to eliminate duplicates Z: 13 4.771 1.715 0.642 0.291 0.583 0.250 CB 1.059 13 residues pruned to eliminate duplicates Z: 9 6.791 1.788 0.434 0.666 1.000 0.875 CB 0.803 6 residues pruned to eliminate duplicates Z: 8 8.811 1.838 0.615 0.806 0.857 0.714 CB 1.002 8 residues pruned to eliminate duplicates Z: 11 6.799 1.865 0.581 0.583 0.700 0.400 CB 0.962 10 residues pruned to eliminate duplicates Z: 14 14.295 1.960 0.447 0.821 1.000 0.615 CB 1.058 14 residues pruned to eliminate duplicates Z: 15 18.839 1.933 0.528 0.898 0.929 0.786 CB 1.313 15 residues pruned to eliminate duplicates Z: 14 11.308 1.853 0.383 0.756 0.846 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 10 7.046 1.944 0.460 0.480 0.778 0.556 CB 1.086 10 residues pruned to eliminate duplicates Z: 9 6.228 1.799 0.279 0.704 0.750 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 14 7.951 1.631 0.284 0.621 0.769 0.615 N 1.222 14 residues pruned to eliminate duplicates Z: 16 11.682 1.863 0.521 0.756 0.867 0.800 CB 0.978 16 residues pruned to eliminate duplicates Z: 15 11.252 1.972 0.406 0.693 0.929 0.714 CB 0.979 15 residues pruned to eliminate duplicates Z: 12 9.945 2.073 0.630 0.493 0.727 0.455 CB 1.230 12 residues pruned to eliminate duplicates Z: 8 6.626 2.062 0.858 0.408 0.571 0.429 CB 1.260 8 residues pruned to eliminate duplicates Z: 8 7.141 1.987 0.558 0.453 0.857 0.429 CB 1.067 8 residues pruned to eliminate duplicates Z: 8 7.053 1.864 0.438 0.674 0.857 0.429 CB 0.988 8 residues pruned to eliminate duplicates Z: 10 7.606 1.827 0.466 0.427 0.889 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 22 12.710 1.903 0.658 0.352 0.857 0.429 CB 1.203 20 residues pruned to eliminate duplicates Z: 11 11.006 2.141 0.320 0.535 0.900 0.400 CB 1.322 11 residues pruned to eliminate duplicates Z: 8 4.615 2.109 0.153 0.358 0.571 0.143 CB 1.463 8 residues pruned to eliminate duplicates Z: 7 5.340 2.109 0.175 0.290 0.833 0.000 CB 1.336 7 residues pruned to eliminate duplicates Z: 11 12.252 2.224 0.191 0.659 0.900 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 22 12.584 1.999 0.333 0.390 0.810 0.476 CB 1.430 22 residues pruned to eliminate duplicates Z: 17 9.318 1.953 0.358 0.462 0.750 0.625 CB 1.218 17 residues pruned to eliminate duplicates Z: 10 15.709 1.996 0.411 0.739 1.000 0.667 CB 1.500 11 residues pruned to eliminate duplicates Z: 9 13.627 2.309 0.243 0.731 0.875 0.750 CB 1.558 9 residues pruned to eliminate duplicates Z: 6 10.534 2.087 0.668 0.553 0.800 0.600 CB 1.606 4 residues pruned to eliminate duplicates Z: 10 10.291 1.701 0.618 0.821 1.000 0.667 CB 0.944 8 residues pruned to eliminate duplicates Z: 9 11.000 1.727 0.515 0.801 1.000 0.750 CB 1.142 10 residues pruned to eliminate duplicates Z: 8 6.914 1.689 0.383 0.688 1.000 0.571 CB 0.942 8 residues pruned to eliminate duplicates Z: 10 6.716 1.910 0.559 0.367 0.889 0.556 CB 0.976 10 residues pruned to eliminate duplicates Z: 8 2.941 1.845 0.339 0.323 0.857 0.429 CB 0.638 8 residues pruned to eliminate duplicates 6 1.669 1.612 0.658 0.341 0.600 0.200 CB 0.553 ? Z: 8 5.272 1.571 0.325 0.674 1.000 0.429 CB 0.816 8 residues pruned to eliminate duplicates Z: 9 5.766 1.522 0.545 0.696 0.875 0.750 CB 0.828 14 residues pruned to eliminate duplicates Z: 10 7.749 1.463 0.708 0.756 1.000 0.556 CB 0.823 9 residues pruned to eliminate duplicates Z: 6 6.254 1.692 0.737 0.346 1.000 0.600 N 1.125 Z: 6 3.632 1.579 0.405 0.418 0.800 0.400 O 0.997 Z: 7 5.045 1.778 0.166 0.347 1.000 0.333 CB 1.174 5 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 8 E: 6 F: 8 G: 7 H: 7 I: 21 J: 11 K: 7 L: 6 M: 25 N: 10 O: 9 P: 18 Q: 27 R: 11 CC for partial structure against native data = 13.51 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.584, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3451 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 30.329 2.343 0.635 0.867 0.875 0.688 CB 1.655 B: 19 37.015 2.485 0.506 0.841 0.889 0.833 N 1.957 C: 13 22.591 2.191 0.697 0.691 0.833 0.583 CB 1.767 13 residues pruned to eliminate duplicates D: 20 29.164 2.360 0.504 0.825 0.895 0.737 CB 1.589 20 residues pruned to eliminate duplicates E: 16 25.154 2.379 0.491 0.812 0.867 0.667 CB 1.610 16 residues pruned to eliminate duplicates F: 17 23.168 2.281 0.422 0.782 0.812 0.500 N 1.714 17 residues pruned to eliminate duplicates G: 14 19.078 2.239 0.708 0.785 0.769 0.692 CB 1.399 14 residues pruned to eliminate duplicates H: 18 24.397 2.278 0.582 0.814 0.882 0.471 CB 1.415 17 residues pruned to eliminate duplicates I: 21 35.507 2.324 0.646 0.789 0.950 0.750 CB 1.694 22 residues pruned to eliminate duplicates J: 21 22.410 2.162 0.859 0.741 0.750 0.700 CB 1.339 21 residues pruned to eliminate duplicates K: 8 15.830 2.298 0.648 0.764 0.857 0.429 CB 1.458 L: 9 9.803 2.279 0.027 0.796 0.750 0.750 O 1.524 8 residues pruned to eliminate duplicates M: 20 34.071 2.350 0.294 0.867 1.000 0.895 CB 1.880 18 residues pruned to eliminate duplicates N: 20 38.640 2.381 0.420 0.876 1.000 0.737 CB 1.906 20 residues pruned to eliminate duplicates O: 23 34.247 2.188 0.605 0.831 0.909 0.591 N 1.718 23 residues pruned to eliminate duplicates P: 11 9.058 1.976 0.141 0.431 0.900 0.600 N 1.516 Q: 11 8.368 2.035 0.406 0.813 1.000 0.700 CB 0.705 R: 10 7.543 2.164 0.052 0.806 0.889 0.778 CB 0.952 S: 20 43.717 2.351 0.551 0.908 1.000 0.895 N 1.954 21 residues pruned to eliminate duplicates T: 9 14.344 2.304 0.146 0.727 1.000 0.750 CB 1.565 9 residues pruned to eliminate duplicates U: 11 9.845 1.835 0.623 0.610 0.800 0.600 CB 1.177 11 residues pruned to eliminate duplicates V: 16 14.713 2.210 0.425 0.867 1.000 0.867 CB 0.882 10 residues pruned to eliminate duplicates W: 12 30.689 2.286 0.579 0.845 1.000 0.909 N 1.905 11 residues pruned to eliminate duplicates X: 22 24.614 2.201 0.814 0.819 0.810 0.571 CB 1.259 22 residues pruned to eliminate duplicates Y: 10 14.518 1.979 0.428 0.802 0.889 0.778 CB 1.479 Z: 9 8.546 1.887 0.794 0.608 0.750 0.500 CB 1.074 Z: 19 41.422 2.468 0.630 0.830 0.944 0.611 N 1.932 19 residues pruned to eliminate duplicates Z: 20 42.453 2.411 0.598 0.876 1.000 0.895 CB 1.838 20 residues pruned to eliminate duplicates Z: 9 3.638 1.989 0.507 0.686 0.875 0.750 CB 0.413 9 residues pruned to eliminate duplicates Z: 7 16.551 2.428 0.512 0.817 0.833 0.833 CB 1.678 8 residues pruned to eliminate duplicates Z: 17 25.573 2.229 0.553 0.847 0.938 0.688 CB 1.463 17 residues pruned to eliminate duplicates Z: 10 6.195 1.808 0.048 0.567 0.778 0.778 CB 1.312 13 residues pruned to eliminate duplicates Z: 12 9.160 2.348 0.162 0.594 1.000 0.636 CB 0.925 8 residues pruned to eliminate duplicates Z: 18 43.917 2.455 0.558 0.899 1.000 0.941 CB 1.991 18 residues pruned to eliminate duplicates Z: 8 5.601 1.911 0.148 0.563 0.857 0.714 CB 1.059 Z: 8 19.978 2.295 0.398 0.842 1.000 0.714 N 1.754 10 residues pruned to eliminate duplicates Z: 11 22.877 2.323 0.240 0.863 1.000 1.000 CB 1.844 11 residues pruned to eliminate duplicates Z: 20 31.732 2.362 0.787 0.775 0.895 0.684 CB 1.512 20 residues pruned to eliminate duplicates Z: 9 10.450 2.147 0.254 0.531 0.750 0.500 CB 1.774 8 residues pruned to eliminate duplicates Z: 12 7.940 1.799 0.210 0.433 0.909 0.364 CB 1.297 12 residues pruned to eliminate duplicates Z: 11 4.151 1.949 0.413 0.233 0.500 0.400 CB 1.300 Z: 10 6.697 1.698 0.129 0.535 0.778 0.556 N 1.446 Z: 9 6.772 1.941 0.543 0.277 0.625 0.250 CA 1.645 Z: 23 33.833 2.217 0.375 0.854 0.955 0.727 CB 1.831 23 residues pruned to eliminate duplicates Z: 6 2.251 1.456 0.744 0.300 0.600 0.400 CB 0.826 Z: 16 12.021 1.752 0.871 0.825 0.933 0.600 CB 0.765 8 residues pruned to eliminate duplicates Z: 17 24.120 2.265 0.706 0.836 0.812 0.625 CB 1.437 17 residues pruned to eliminate duplicates Z: 7 4.650 1.925 0.095 0.387 0.833 0.333 CB 1.218 Z: 6 7.164 1.694 0.736 0.554 0.800 0.400 N 1.293 Z: 11 7.169 2.140 0.596 0.635 0.700 0.300 CB 0.836 11 residues pruned to eliminate duplicates Z: 10 17.351 2.313 0.423 0.772 0.778 0.778 N 1.777 10 residues pruned to eliminate duplicates Z: 7 5.064 1.905 0.751 0.358 0.500 0.500 CB 1.444 Z: 7 13.550 2.169 0.285 0.789 1.000 1.000 CB 1.540 7 residues pruned to eliminate duplicates Z: 7 3.400 1.616 0.223 0.559 0.667 0.667 CB 0.994 Z: 6 6.661 1.362 1.081 0.772 1.000 0.600 C 0.827 Z: 9 13.551 1.879 0.819 0.613 0.875 0.625 CB 1.439 Z: 6 6.558 1.663 0.480 0.586 1.000 0.600 CB 1.097 Z: 6 5.711 1.362 0.564 0.762 1.000 1.000 CB 0.950 Z: 11 4.323 1.912 0.291 0.338 0.700 0.300 CB 0.944 Z: 7 7.381 1.898 0.184 0.605 0.833 0.500 N 1.456 Z: 10 7.635 1.762 0.373 0.504 0.778 0.667 CB 1.348 9 residues pruned to eliminate duplicates Z: 7 3.852 1.776 0.235 0.302 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 11 11.423 2.189 0.856 0.734 0.800 0.700 CB 0.901 9 residues pruned to eliminate duplicates Z: 7 5.286 1.562 0.501 0.773 0.667 0.333 CB 1.084 Z: 7 7.854 2.038 0.248 0.630 1.000 0.500 CB 1.115 Z: 7 7.748 2.076 0.320 0.824 0.667 0.500 CB 1.308 Z: 11 5.253 1.708 0.682 0.832 0.900 0.800 CB 0.482 4 residues pruned to eliminate duplicates Z: 7 5.524 2.115 0.870 0.409 0.667 0.667 CB 0.941 Z: 7 9.063 2.258 0.914 0.698 1.000 0.833 CB 0.715 7 residues pruned to eliminate duplicates Z: 8 5.682 1.799 0.596 0.680 0.857 0.714 CB 0.740 Z: 11 9.034 1.627 0.652 0.688 0.800 0.500 CB 1.118 Z: 11 6.289 1.667 0.690 0.681 0.700 0.400 CB 0.854 9 residues pruned to eliminate duplicates Z: 10 16.969 2.381 0.234 0.821 1.000 1.000 CB 1.457 10 residues pruned to eliminate duplicates 6 1.881 1.267 0.287 0.316 0.800 0.600 CB 0.791 ? Z: 12 8.456 1.872 0.776 0.714 0.727 0.545 CB 0.868 6 residues pruned to eliminate duplicates Z: 20 44.432 2.374 0.567 0.873 1.000 0.842 CB 1.995 20 residues pruned to eliminate duplicates Z: 8 7.814 1.812 0.636 0.686 0.714 0.571 N 1.176 Z: 8 3.026 1.635 0.318 0.442 0.714 0.286 O 0.789 Z: 21 40.074 2.286 0.568 0.852 0.950 0.750 N 1.946 21 residues pruned to eliminate duplicates Z: 6 3.479 1.660 0.122 0.638 0.800 0.600 N 0.917 Z: 8 5.401 1.680 0.295 0.321 0.857 0.429 CB 1.333 Z: 6 7.622 1.784 0.521 0.764 1.000 0.600 CB 0.994 Z: 15 11.473 1.893 0.264 0.857 0.929 0.714 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 11.628 2.266 0.182 0.683 1.000 0.800 O 1.641 6 residues pruned to eliminate duplicates Z: 6 7.176 2.083 0.529 0.730 0.800 0.800 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 3.642 1.556 0.164 0.438 0.800 0.400 N 1.198 Z: 7 4.731 1.826 0.421 0.411 0.833 0.500 N 0.980 5 residues pruned to eliminate duplicates Z: 7 6.506 2.106 0.067 0.401 1.000 0.500 CB 1.312 18 residues pruned to eliminate duplicates Z: 11 21.815 1.903 0.908 0.801 1.000 0.900 CB 1.461 8 residues pruned to eliminate duplicates Z: 26 20.801 2.030 0.469 0.523 0.880 0.440 CB 1.549 26 residues pruned to eliminate duplicates Z: 7 8.915 1.752 0.265 0.628 1.000 0.667 CB 1.456 7 residues pruned to eliminate duplicates Z: 6 3.753 1.522 0.383 0.462 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 5.450 1.610 0.322 0.570 0.750 0.500 CB 1.128 Z: 6 3.585 1.560 0.231 0.478 0.800 0.800 CB 1.067 Z: 7 8.050 1.815 0.283 0.785 1.000 0.667 N 1.098 7 residues pruned to eliminate duplicates Z: 8 12.859 2.096 0.637 0.587 0.857 0.429 CB 1.520 Z: 7 9.506 1.789 0.596 0.479 1.000 0.333 N 1.389 Z: 7 3.517 1.725 0.135 0.429 0.667 0.333 CB 1.184 Z: 9 3.460 1.474 0.800 0.312 0.625 0.625 CB 0.909 Z: 10 10.291 1.763 1.077 0.844 0.889 0.667 CB 0.784 Z: 7 5.292 1.666 0.704 0.391 0.833 0.167 O 1.025 Z: 6 3.728 1.494 0.714 0.501 0.600 0.600 CB 1.085 Z: 8 3.883 1.684 0.285 0.289 0.714 0.429 O 1.204 Z: 11 11.081 2.019 0.492 0.797 1.000 0.800 CB 0.897 11 residues pruned to eliminate duplicates Z: 9 3.481 1.698 0.591 0.187 0.500 0.250 O 1.326 Z: 6 8.000 1.686 0.676 0.762 1.000 0.600 N 1.003 Z: 11 4.915 1.712 0.836 0.147 0.900 0.700 CB 0.849 Z: 6 3.264 1.731 0.957 0.434 0.800 0.200 CB 0.577 Z: 8 4.772 1.589 -0.013 0.689 0.857 0.714 CB 1.128 Z: 9 4.327 1.690 0.473 0.409 0.625 0.375 N 1.082 Z: 7 2.110 1.366 0.671 0.257 0.500 0.333 CA 0.997 Z: 9 5.895 1.682 0.282 0.497 0.875 0.375 N 1.108 Z: 8 7.026 1.884 0.668 0.320 0.857 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 3.544 1.766 1.046 0.280 0.400 0.200 CA 1.406 Z: 8 5.392 1.508 0.276 0.822 1.000 0.857 CB 0.802 Z: 6 4.015 1.557 0.411 0.391 0.800 0.600 CB 1.147 Z: 12 11.922 1.994 0.324 0.714 1.000 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 8.160 1.986 0.332 0.823 0.778 0.667 CB 0.999 10 residues pruned to eliminate duplicates Z: 8 9.128 1.763 0.226 0.637 1.000 0.857 CB 1.404 Z: 9 5.066 1.642 0.169 0.696 0.875 0.375 CB 0.892 9 residues pruned to eliminate duplicates Z: 9 7.681 1.984 0.190 0.561 0.750 0.250 CB 1.446 Z: 8 3.137 1.474 0.223 0.201 0.857 0.286 CB 1.095 Z: 8 3.675 1.201 0.395 0.485 1.000 0.714 C 0.842 6 1.614 1.369 0.267 0.233 0.600 0.400 N 0.946 ? Z: 8 2.092 1.422 0.131 0.191 0.714 0.286 N 0.996 Z: 7 6.215 1.776 0.066 0.710 1.000 0.667 N 1.107 6 residues pruned to eliminate duplicates Z: 6 4.880 1.529 0.419 0.654 0.800 0.800 C 1.090 Z: 7 6.227 1.767 0.166 0.657 1.000 0.500 N 1.066 7 residues pruned to eliminate duplicates Z: 11 3.887 1.571 0.239 0.354 0.700 0.500 CB 1.056 Z: 12 10.087 1.776 0.676 0.649 0.818 0.455 CB 1.086 12 residues pruned to eliminate duplicates Z: 14 15.646 1.992 0.860 0.473 1.000 0.385 N 1.204 14 residues pruned to eliminate duplicates Z: 6 2.156 1.243 0.397 0.508 0.800 0.400 N 0.689 Z: 6 2.676 1.414 0.554 0.489 0.600 0.400 N 0.918 7 1.865 1.373 0.209 0.322 0.833 0.333 CB 0.670 ? Z: 14 6.820 1.834 0.496 0.477 0.538 0.231 N 1.310 6 0.982 1.242 0.192 0.478 0.400 0.400 CB 0.758 ? Z: 8 3.256 1.464 0.272 0.321 0.714 0.429 CB 1.128 Using tripeptides from previous cycle as seeds Z: 7 4.429 1.573 0.207 0.433 0.833 0.333 N 1.225 Z: 6 7.035 1.382 1.031 0.711 1.000 0.800 N 0.926 Z: 6 5.800 1.519 0.864 0.690 0.800 0.800 CB 0.962 6 residues pruned to eliminate duplicates Z: 13 6.636 1.633 0.346 0.319 0.917 0.583 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 4.073 1.576 0.059 0.383 0.833 0.500 O 1.355 7 residues pruned to eliminate duplicates Z: 8 5.023 1.890 -0.108 0.454 0.857 0.429 CB 1.378 8 residues pruned to eliminate duplicates Z: 9 3.175 1.374 0.350 0.472 1.000 0.750 CB 0.623 Z: 10 13.706 1.673 0.657 0.832 0.889 0.444 CB 1.392 10 residues pruned to eliminate duplicates Z: 17 20.820 2.150 0.917 0.513 0.812 0.438 CB 1.535 17 residues pruned to eliminate duplicates Z: 17 13.856 2.041 0.375 0.541 0.875 0.500 N 1.356 17 residues pruned to eliminate duplicates Z: 16 11.981 2.109 0.451 0.534 0.733 0.333 N 1.333 16 residues pruned to eliminate duplicates Z: 16 24.514 2.095 0.591 0.684 0.933 0.800 N 1.719 16 residues pruned to eliminate duplicates Z: 23 25.673 2.146 0.372 0.721 0.909 0.591 N 1.674 23 residues pruned to eliminate duplicates Z: 17 19.753 1.949 0.893 0.488 0.875 0.562 N 1.550 17 residues pruned to eliminate duplicates Z: 14 17.775 2.117 0.772 0.589 0.923 0.615 N 1.308 14 residues pruned to eliminate duplicates Z: 12 16.157 2.296 0.244 0.607 0.818 0.636 N 1.882 12 residues pruned to eliminate duplicates Z: 19 34.440 2.392 0.495 0.825 0.889 0.667 N 1.927 19 residues pruned to eliminate duplicates Z: 21 38.249 2.399 0.450 0.804 0.950 0.750 CB 1.985 21 residues pruned to eliminate duplicates Z: 24 33.424 2.266 0.572 0.695 0.870 0.783 CB 1.882 24 residues pruned to eliminate duplicates Z: 25 31.852 2.213 0.498 0.684 0.958 0.625 CB 1.728 25 residues pruned to eliminate duplicates Z: 21 20.583 2.105 0.528 0.564 0.800 0.650 N 1.681 21 residues pruned to eliminate duplicates Z: 10 28.322 2.417 0.576 0.707 1.000 0.667 CB 2.052 9 residues pruned to eliminate duplicates Z: 23 36.342 2.253 0.450 0.888 1.000 0.955 CB 1.708 23 residues pruned to eliminate duplicates Z: 10 18.602 2.427 0.712 0.694 0.778 0.556 CB 1.607 10 residues pruned to eliminate duplicates Z: 13 18.931 2.330 0.452 0.662 0.917 0.667 CB 1.516 13 residues pruned to eliminate duplicates Z: 8 9.996 2.152 0.292 0.613 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 3.974 1.566 0.083 0.606 0.800 0.400 N 1.184 Z: 8 5.472 1.302 1.212 0.771 0.857 0.571 N 0.659 3 residues pruned to eliminate duplicates Z: 6 6.840 1.828 0.758 0.267 0.800 0.400 CA 1.552 7 residues pruned to eliminate duplicates Z: 6 5.785 1.825 0.149 0.315 1.000 0.800 O 1.513 Z: 6 6.803 1.487 0.375 0.669 1.000 0.800 CA 1.273 6 residues pruned to eliminate duplicates Z: 6 6.222 1.496 0.287 0.714 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 8.877 1.964 0.632 0.780 0.800 0.400 N 1.210 6 residues pruned to eliminate duplicates Z: 8 13.558 2.034 0.532 0.817 1.000 0.286 CB 1.250 8 residues pruned to eliminate duplicates Z: 9 14.605 2.235 0.383 0.677 0.875 0.750 CB 1.622 9 residues pruned to eliminate duplicates Z: 18 15.587 2.167 0.430 0.534 0.824 0.471 CB 1.433 18 residues pruned to eliminate duplicates Z: 10 17.025 2.442 0.393 0.697 0.889 0.778 CB 1.568 10 residues pruned to eliminate duplicates Z: 14 11.174 2.196 0.384 0.462 0.846 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 11 17.152 2.465 0.664 0.612 0.800 0.400 CB 1.486 11 residues pruned to eliminate duplicates Z: 15 19.375 2.246 0.658 0.619 0.857 0.571 CB 1.449 15 residues pruned to eliminate duplicates Z: 26 19.044 2.194 0.559 0.552 0.800 0.360 CB 1.323 26 residues pruned to eliminate duplicates Z: 16 30.093 2.315 0.847 0.728 0.933 0.533 CB 1.585 16 residues pruned to eliminate duplicates Z: 19 25.817 2.272 0.883 0.786 0.722 0.611 CB 1.531 19 residues pruned to eliminate duplicates Z: 19 17.682 2.255 0.704 0.637 0.778 0.444 CB 1.226 19 residues pruned to eliminate duplicates Z: 18 17.461 2.164 0.826 0.571 0.765 0.471 CB 1.309 18 residues pruned to eliminate duplicates Z: 19 25.703 2.314 0.879 0.640 0.778 0.389 CB 1.571 19 residues pruned to eliminate duplicates Z: 12 12.555 2.142 1.006 0.503 0.727 0.364 CB 1.208 12 residues pruned to eliminate duplicates Z: 17 15.071 2.165 0.931 0.445 0.812 0.250 CB 1.174 Z: 12 9.395 1.991 1.140 0.615 0.727 0.364 CB 0.820 12 residues pruned to eliminate duplicates Z: 20 40.556 2.262 0.871 0.831 1.000 0.579 CB 1.652 42 residues pruned to eliminate duplicates Z: 24 29.008 2.131 0.641 0.834 0.957 0.609 CB 1.356 19 residues pruned to eliminate duplicates Z: 15 17.750 1.745 0.740 0.770 0.857 0.500 CB 1.435 15 residues pruned to eliminate duplicates Z: 24 30.091 2.127 0.906 0.692 0.870 0.609 CB 1.493 24 residues pruned to eliminate duplicates Z: 13 6.390 1.724 0.684 0.373 0.667 0.250 N 1.091 13 residues pruned to eliminate duplicates Z: 19 18.057 2.017 0.656 0.687 0.833 0.444 CB 1.288 19 residues pruned to eliminate duplicates Z: 11 5.577 1.469 0.818 0.455 0.700 0.700 N 0.989 11 residues pruned to eliminate duplicates Z: 10 2.749 1.658 0.329 0.082 0.667 0.000 CB 1.072 8 residues pruned to eliminate duplicates Z: 7 4.255 1.918 0.365 0.282 0.833 0.167 CB 1.018 7 residues pruned to eliminate duplicates Z: 12 6.468 1.741 0.139 0.445 0.909 0.455 CB 1.145 10 residues pruned to eliminate duplicates Z: 7 10.778 1.614 0.718 0.842 1.000 0.667 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 6.732 1.807 0.617 0.700 0.800 0.800 N 1.073 Z: 6 9.068 1.918 0.356 0.787 1.000 0.800 N 1.212 22 residues pruned to eliminate duplicates Z: 9 17.975 2.430 0.401 0.726 0.875 0.500 CB 1.740 Z: 8 19.832 2.376 0.299 0.878 1.000 0.714 CB 1.764 24 residues pruned to eliminate duplicates Z: 9 12.197 2.412 0.443 0.699 0.625 0.625 N 1.653 9 residues pruned to eliminate duplicates Z: 9 11.585 2.420 0.136 0.646 0.750 0.375 N 1.735 9 residues pruned to eliminate duplicates Z: 9 17.360 2.385 0.461 0.689 0.875 0.500 N 1.693 9 residues pruned to eliminate duplicates Z: 8 19.544 2.391 0.618 0.776 0.857 0.714 CB 1.747 9 residues pruned to eliminate duplicates Z: 8 17.622 2.402 0.622 0.747 0.857 0.714 CB 1.599 8 residues pruned to eliminate duplicates Z: 10 4.955 1.951 0.439 0.231 0.778 0.444 CB 1.035 Z: 8 11.163 1.621 0.776 0.836 1.000 1.000 CB 1.097 10 residues pruned to eliminate duplicates Z: 8 13.221 1.753 0.473 0.856 1.000 0.857 CA 1.427 8 residues pruned to eliminate duplicates Z: 17 17.181 1.923 0.232 0.861 1.000 0.875 CB 1.333 22 residues pruned to eliminate duplicates Z: 7 8.249 1.692 0.231 0.797 1.000 0.500 O 1.246 7 residues pruned to eliminate duplicates Z: 12 5.921 1.824 0.154 0.583 0.818 0.545 CB 0.957 12 residues pruned to eliminate duplicates Z: 7 7.481 2.105 0.199 0.749 1.000 0.833 CB 0.969 7 residues pruned to eliminate duplicates Z: 10 10.965 1.867 0.750 0.462 0.889 0.444 N 1.308 10 residues pruned to eliminate duplicates Z: 8 2.996 1.702 0.965 0.232 0.571 0.286 N 0.809 8 residues pruned to eliminate duplicates Z: 11 5.581 1.894 0.323 0.504 0.700 0.500 CB 1.002 11 residues pruned to eliminate duplicates Z: 10 5.487 1.943 0.275 0.499 0.778 0.333 CB 0.950 10 residues pruned to eliminate duplicates Z: 8 7.833 1.892 0.560 0.598 1.000 0.571 CB 0.914 8 residues pruned to eliminate duplicates Z: 14 7.320 1.822 0.626 0.432 0.692 0.462 CB 1.062 14 residues pruned to eliminate duplicates Z: 12 8.196 1.869 0.510 0.359 0.727 0.455 N 1.402 19 residues pruned to eliminate duplicates Z: 12 5.908 2.045 0.521 0.333 0.727 0.455 CB 0.946 12 residues pruned to eliminate duplicates Z: 7 4.834 1.810 0.477 0.495 1.000 0.667 CB 0.742 7 residues pruned to eliminate duplicates Z: 12 10.625 2.045 0.475 0.769 1.000 0.636 CB 0.837 18 residues pruned to eliminate duplicates Z: 12 11.551 2.177 0.388 0.821 0.909 0.636 CB 0.960 12 residues pruned to eliminate duplicates Z: 9 12.167 2.005 0.584 0.751 0.875 0.625 CB 1.238 10 residues pruned to eliminate duplicates Z: 14 13.128 2.014 0.380 0.893 1.000 0.769 CB 0.940 14 residues pruned to eliminate duplicates Z: 13 11.523 2.069 0.263 0.799 0.833 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 9 6.462 2.164 0.171 0.744 0.875 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 11 6.465 2.094 0.729 0.385 0.600 0.400 CB 1.063 11 residues pruned to eliminate duplicates Z: 11 6.090 2.002 0.666 0.217 0.800 0.100 CB 1.007 11 residues pruned to eliminate duplicates Z: 9 7.811 2.008 0.391 0.477 0.875 0.500 CB 1.157 Z: 8 6.397 2.054 0.681 0.532 0.714 0.571 CB 0.950 8 residues pruned to eliminate duplicates Z: 11 6.247 1.987 0.259 0.446 0.800 0.400 CB 1.043 20 residues pruned to eliminate duplicates Z: 14 5.387 1.881 0.542 0.248 0.769 0.231 CB 0.895 14 residues pruned to eliminate duplicates Z: 8 3.834 1.999 0.115 0.291 0.714 0.429 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 8.158 2.085 0.348 0.336 0.875 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 18 5.847 1.957 0.398 0.219 0.706 0.235 CB 1.021 29 residues pruned to eliminate duplicates Z: 23 9.635 1.997 0.411 0.367 0.773 0.273 CB 1.089 Z: 9 8.209 2.222 -0.052 0.672 0.750 0.375 CB 1.568 9 residues pruned to eliminate duplicates Z: 13 8.600 2.083 0.501 0.360 0.750 0.333 CB 1.231 13 residues pruned to eliminate duplicates Z: 11 12.045 2.046 0.267 0.679 0.900 0.300 CB 1.385 11 residues pruned to eliminate duplicates Z: 7 9.491 1.906 0.754 0.475 0.833 0.500 CB 1.426 7 residues pruned to eliminate duplicates Z: 9 16.486 2.212 1.047 0.580 0.875 0.375 N 1.363 10 residues pruned to eliminate duplicates Z: 8 11.649 2.055 0.185 0.848 1.000 0.857 N 1.341 8 residues pruned to eliminate duplicates Z: 8 12.781 2.081 0.180 0.825 1.000 0.857 N 1.485 13 residues pruned to eliminate duplicates Z: 9 9.544 1.966 0.251 0.734 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 13.984 2.074 0.284 0.789 1.000 0.571 N 1.540 8 residues pruned to eliminate duplicates Z: 8 10.523 1.968 0.266 0.669 1.000 0.286 N 1.366 8 residues pruned to eliminate duplicates Z: 6 3.144 1.788 0.072 0.323 0.800 0.400 N 1.115 6 residues pruned to eliminate duplicates Z: 6 4.264 1.874 0.126 0.477 0.800 0.200 N 1.156 Z: 12 14.818 1.624 0.710 0.836 1.000 0.818 N 1.204 16 residues pruned to eliminate duplicates Z: 11 9.659 1.620 0.555 0.788 0.900 0.700 CB 1.046 11 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 7 E: 8 F: 8 G: 6 H: 13 I: 22 J: 7 K: 6 L: 7 M: 25 N: 7 O: 8 P: 18 Q: 14 R: 12 S: 12 CC for partial structure against native data = 11.85 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.585, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3471 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 615 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 33.774 2.266 0.611 0.877 0.947 0.684 CB 1.627 B: 12 9.792 2.107 0.420 0.689 0.818 0.636 CB 1.014 C: 20 31.439 2.323 0.251 0.869 0.947 0.842 CB 1.915 12 residues pruned to eliminate duplicates D: 10 12.976 2.005 0.615 0.806 0.778 0.556 CB 1.315 E: 21 31.008 2.224 0.331 0.864 0.950 0.750 N 1.808 20 residues pruned to eliminate duplicates F: 16 19.172 2.196 0.840 0.632 0.800 0.400 CB 1.352 16 residues pruned to eliminate duplicates G: 8 13.316 2.045 0.935 0.599 0.857 0.714 CB 1.350 H: 6 4.433 1.732 0.484 0.295 0.800 0.600 CB 1.212 I: 16 30.799 2.338 0.671 0.813 0.933 0.733 CB 1.662 16 residues pruned to eliminate duplicates J: 6 17.350 2.376 0.731 0.790 1.000 0.600 N 1.463 6 residues pruned to eliminate duplicates K: 23 28.488 2.215 0.665 0.794 0.818 0.591 CB 1.556 23 residues pruned to eliminate duplicates L: 13 17.040 2.035 0.963 0.763 0.917 0.583 CB 1.063 M: 21 25.340 2.183 0.745 0.853 0.900 0.650 CB 1.222 21 residues pruned to eliminate duplicates N: 8 13.021 2.230 0.118 0.818 0.857 0.714 CB 1.747 10 residues pruned to eliminate duplicates O: 11 8.836 2.122 0.173 0.740 0.900 0.900 CB 1.007 P: 21 35.455 2.203 0.609 0.844 1.000 0.650 CB 1.665 19 residues pruned to eliminate duplicates Q: 18 33.394 2.362 0.551 0.853 0.941 0.882 CB 1.736 18 residues pruned to eliminate duplicates R: 15 23.062 2.284 0.783 0.605 0.929 0.571 CB 1.475 15 residues pruned to eliminate duplicates S: 13 11.385 2.075 0.379 0.874 0.917 0.750 CB 0.913 T: 11 12.608 2.120 0.543 0.735 0.900 0.700 CB 1.097 8 residues pruned to eliminate duplicates U: 9 10.322 1.746 0.517 0.776 0.875 0.750 N 1.235 V: 6 5.599 2.065 -0.018 0.582 0.800 0.600 CB 1.427 W: 6 2.535 2.028 -0.121 0.543 1.000 0.600 CB 0.609 X: 13 4.593 1.860 0.314 0.225 0.583 0.333 CB 1.283 13 residues pruned to eliminate duplicates 6 1.547 1.710 0.911 0.419 0.400 0.400 CB 0.576 ? Y: 15 10.478 2.045 0.418 0.718 0.714 0.357 CB 1.110 11 residues pruned to eliminate duplicates Z: 12 24.283 2.185 0.750 0.799 0.909 0.727 CB 1.620 21 residues pruned to eliminate duplicates Z: 11 14.073 2.174 0.707 0.799 0.600 0.600 CB 1.539 11 residues pruned to eliminate duplicates Z: 22 24.566 2.176 0.435 0.786 0.952 0.714 CB 1.401 22 residues pruned to eliminate duplicates Z: 8 17.326 2.267 0.433 0.709 1.000 0.714 CB 1.667 8 residues pruned to eliminate duplicates Z: 7 4.515 2.025 0.162 0.377 0.667 0.667 O 1.340 Z: 8 3.418 1.821 0.086 0.297 0.857 0.429 CB 0.956 Z: 21 35.301 2.254 0.471 0.892 1.000 0.850 CB 1.711 23 residues pruned to eliminate duplicates Z: 22 34.246 2.188 0.570 0.829 0.952 0.667 CB 1.719 22 residues pruned to eliminate duplicates Z: 6 5.479 1.631 0.329 0.621 0.800 0.800 N 1.260 Z: 15 24.727 1.946 0.805 0.797 1.000 0.714 CB 1.451 14 residues pruned to eliminate duplicates Z: 11 6.043 1.857 0.646 0.284 0.700 0.500 CB 1.139 Z: 7 7.532 1.806 0.176 0.667 0.833 0.833 N 1.489 Z: 14 23.071 2.015 0.928 0.793 0.846 0.769 CB 1.506 14 residues pruned to eliminate duplicates Z: 15 19.537 2.236 0.417 0.804 0.786 0.643 CB 1.608 15 residues pruned to eliminate duplicates Z: 8 6.891 1.831 0.476 0.649 0.571 0.571 N 1.468 Z: 13 12.719 2.039 0.343 0.840 0.917 0.833 CB 1.091 10 residues pruned to eliminate duplicates Z: 12 5.260 1.521 0.206 0.527 0.909 0.909 CB 0.927 Z: 8 4.179 1.740 0.600 0.706 0.714 0.429 CB 0.659 Z: 8 5.220 2.090 -0.043 0.376 0.714 0.429 CB 1.578 Z: 21 17.136 1.980 0.436 0.664 0.750 0.400 CB 1.543 21 residues pruned to eliminate duplicates Z: 8 9.965 2.067 0.804 0.843 1.000 1.000 CB 0.752 Z: 8 3.848 1.617 1.183 0.313 0.429 0.429 C 1.182 Z: 12 10.136 2.038 0.578 0.908 1.000 1.000 CB 0.675 12 residues pruned to eliminate duplicates Z: 10 16.857 2.271 0.284 0.790 0.889 0.778 CB 1.680 10 residues pruned to eliminate duplicates Z: 6 9.815 2.288 0.072 0.887 1.000 1.000 CB 1.290 Z: 9 7.721 1.986 0.200 0.477 0.875 0.375 CB 1.340 Z: 7 16.206 1.963 0.684 0.732 1.000 0.667 O 1.623 Z: 11 9.872 2.151 0.255 0.704 0.700 0.600 CB 1.372 11 residues pruned to eliminate duplicates Z: 8 3.689 1.905 0.320 0.212 0.714 0.286 CB 1.090 Z: 6 2.974 2.331 -0.086 0.881 1.000 1.000 CB 0.452 6 residues pruned to eliminate duplicates Z: 6 3.782 1.821 0.708 0.292 0.600 0.600 CB 1.145 Z: 6 6.297 1.841 0.079 0.744 1.000 0.600 N 1.140 Z: 11 10.460 2.015 0.488 0.779 0.800 0.600 CB 1.077 Z: 20 29.440 2.125 0.505 0.833 0.947 0.737 CB 1.673 20 residues pruned to eliminate duplicates Z: 9 12.388 2.289 0.553 0.740 0.875 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 13 9.860 1.767 0.770 0.812 0.833 0.583 CB 0.832 Z: 8 7.665 1.969 0.099 0.563 1.000 0.571 N 1.260 Z: 18 16.459 2.184 0.598 0.566 0.824 0.353 CB 1.302 18 residues pruned to eliminate duplicates Z: 12 16.801 2.110 0.686 0.746 0.909 0.818 CB 1.257 11 residues pruned to eliminate duplicates Z: 7 4.728 1.931 0.149 0.462 0.833 0.833 CB 1.085 Z: 9 8.700 1.811 0.485 0.767 0.875 0.750 CB 1.032 Z: 7 9.447 1.669 0.724 0.501 1.000 0.833 CB 1.340 Z: 6 8.136 1.906 0.395 0.675 0.800 0.400 N 1.456 Z: 18 29.177 2.342 0.273 0.872 1.000 0.765 CB 1.729 18 residues pruned to eliminate duplicates Z: 6 2.787 1.638 0.035 0.544 0.800 0.800 CB 0.880 Z: 6 4.336 1.678 0.700 0.344 0.600 0.400 CB 1.342 Z: 9 5.149 1.668 0.143 0.821 0.875 0.625 CB 0.827 9 residues pruned to eliminate duplicates Z: 6 3.058 1.889 -0.177 0.374 0.800 0.600 CB 1.257 Z: 8 2.129 1.499 0.507 0.251 0.571 0.286 CB 0.829 Z: 8 6.379 1.862 0.260 0.685 0.857 0.429 CB 1.012 7 residues pruned to eliminate duplicates Z: 8 6.357 1.966 0.388 0.566 0.714 0.429 N 1.156 Z: 9 4.466 1.737 0.316 0.616 0.625 0.500 O 0.990 9 residues pruned to eliminate duplicates Z: 11 9.513 2.027 0.764 0.579 0.700 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 8 2.456 1.778 0.244 0.278 0.429 0.429 CB 1.259 Z: 21 20.170 1.923 0.658 0.766 0.900 0.650 CB 1.242 21 residues pruned to eliminate duplicates Z: 11 8.378 2.096 0.358 0.489 0.900 0.600 CB 1.045 11 residues pruned to eliminate duplicates Z: 6 5.058 1.804 -0.026 0.779 1.000 1.000 CB 1.006 Z: 7 10.197 2.109 0.708 0.475 0.833 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 10 6.722 1.936 0.421 0.458 0.778 0.556 CB 1.093 10 residues pruned to eliminate duplicates Z: 16 18.514 2.136 0.564 0.804 0.733 0.467 CB 1.497 16 residues pruned to eliminate duplicates Z: 9 12.249 2.123 0.277 0.708 0.875 0.625 CB 1.510 7 residues pruned to eliminate duplicates Z: 6 7.803 2.157 0.141 0.843 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 6 4.232 1.548 1.019 0.402 0.600 0.400 CB 1.119 Z: 6 3.342 1.873 0.968 0.567 0.400 0.400 CB 0.950 Z: 7 6.267 1.976 0.458 0.358 0.667 0.333 CB 1.552 13 residues pruned to eliminate duplicates Z: 11 7.059 1.862 0.428 0.774 1.000 0.700 CB 0.659 8 residues pruned to eliminate duplicates Z: 17 13.805 1.926 0.276 0.838 1.000 0.750 CB 1.050 16 residues pruned to eliminate duplicates Z: 19 16.842 2.067 0.406 0.686 0.778 0.444 CB 1.481 19 residues pruned to eliminate duplicates Z: 8 6.139 1.985 0.190 0.344 0.857 0.714 CB 1.359 Z: 6 3.752 1.582 0.431 0.601 0.800 0.600 CB 0.842 5 residues pruned to eliminate duplicates Z: 6 4.563 1.659 -0.032 0.654 1.000 0.600 CB 1.102 Z: 12 5.015 1.972 0.301 0.836 0.727 0.455 CB 0.607 12 residues pruned to eliminate duplicates Z: 7 4.909 1.406 0.579 0.574 0.833 0.833 N 1.009 Z: 6 3.033 1.732 0.239 0.532 0.800 0.600 CB 0.766 Z: 9 5.349 1.841 0.704 0.401 0.625 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 6.792 2.002 0.519 0.358 0.625 0.250 N 1.472 Z: 9 3.035 1.610 0.235 0.283 0.500 0.250 N 1.379 8 residues pruned to eliminate duplicates Z: 7 9.566 1.953 0.516 0.780 1.000 0.667 CB 1.030 Z: 9 8.814 1.720 0.620 0.715 0.875 0.625 CB 1.052 Z: 7 4.131 1.319 0.369 0.756 1.000 0.667 CB 0.743 Z: 10 3.146 1.667 0.075 0.377 0.778 0.667 CB 0.859 Z: 6 2.874 1.452 0.520 0.694 0.800 0.600 CB 0.610 Z: 14 14.540 1.782 0.313 0.789 1.000 0.846 O 1.337 14 residues pruned to eliminate duplicates Z: 17 9.579 1.709 0.612 0.557 0.688 0.500 CB 1.197 17 residues pruned to eliminate duplicates Z: 6 6.454 2.275 0.479 0.535 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 8 5.206 1.661 0.526 0.331 0.857 0.429 CB 1.089 Z: 11 7.022 1.772 0.620 0.371 0.800 0.400 CB 1.110 Z: 7 5.819 1.742 0.197 0.682 0.833 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 7 2.169 1.365 0.155 0.250 0.833 0.500 CB 0.898 Z: 9 5.216 1.802 0.060 0.436 0.875 0.500 O 1.180 6 residues pruned to eliminate duplicates Z: 8 7.319 1.879 0.422 0.867 1.000 0.714 CB 0.758 8 residues pruned to eliminate duplicates Z: 6 7.191 1.773 0.665 0.836 1.000 0.800 N 0.815 Z: 6 2.275 1.927 0.279 0.114 0.600 0.400 CB 1.120 Z: 7 3.176 1.417 0.725 0.366 1.000 0.500 CB 0.612 Z: 8 7.580 1.969 0.446 0.472 0.714 0.429 N 1.450 8 residues pruned to eliminate duplicates Z: 6 4.303 1.613 0.266 0.492 0.800 0.800 CB 1.188 Z: 7 7.016 1.890 0.151 0.613 1.000 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 11 2.196 1.268 0.309 0.460 0.800 0.400 CB 0.544 Z: 7 6.145 1.832 0.308 0.591 1.000 0.833 N 0.960 Z: 10 5.361 1.730 -0.056 0.454 1.000 0.778 CB 1.148 Z: 9 2.432 1.370 0.397 0.229 0.625 0.375 N 0.985 Z: 7 2.470 1.571 -0.001 0.270 0.833 0.500 CB 1.001 Z: 10 4.434 1.623 0.304 0.400 0.889 0.444 CB 0.872 5 residues pruned to eliminate duplicates Z: 6 2.614 1.315 0.464 0.419 0.800 0.400 N 0.826 Z: 10 4.078 1.357 0.455 0.339 0.778 0.444 N 1.055 Z: 8 7.255 1.730 0.480 0.667 0.714 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 5.548 1.687 0.448 0.690 0.800 0.600 N 1.067 6 residues pruned to eliminate duplicates Z: 6 3.339 1.479 0.347 0.545 0.800 0.600 CB 0.897 Z: 6 2.507 1.722 1.067 0.118 0.400 0.200 CA 1.274 6 1.633 1.343 0.232 0.285 0.800 0.600 CB 0.703 ? Z: 10 2.988 1.342 0.700 0.202 0.667 0.444 N 0.933 Z: 6 5.664 1.973 0.805 0.584 0.600 0.600 N 1.093 Z: 12 5.955 1.828 -0.026 0.464 0.818 0.273 N 1.279 Z: 15 9.803 2.059 0.122 0.795 0.929 0.500 CB 0.943 16 residues pruned to eliminate duplicates Z: 8 10.386 1.850 0.194 0.859 1.000 0.857 CB 1.307 Z: 8 2.623 1.514 0.201 0.171 0.857 0.571 CB 0.947 Z: 6 8.238 1.788 0.725 0.471 1.000 0.600 CB 1.229 Z: 7 3.119 1.196 0.559 0.645 0.833 0.500 N 0.716 Z: 7 2.327 1.711 0.195 0.116 0.500 0.333 O 1.508 Z: 9 3.713 1.537 0.200 0.402 0.625 0.375 N 1.264 Z: 10 5.944 1.845 0.400 0.361 0.778 0.222 CB 1.146 Z: 11 11.886 1.836 0.737 0.741 0.700 0.300 CB 1.357 11 residues pruned to eliminate duplicates Z: 15 7.512 1.909 0.354 0.328 0.714 0.214 N 1.313 7 1.972 1.580 0.343 0.229 0.833 0.333 CB 0.625 ? Z: 8 4.242 1.336 0.417 0.428 1.000 0.571 CB 0.912 Z: 9 3.656 1.769 0.223 0.588 0.750 0.250 CB 0.732 Z: 9 2.449 1.339 0.334 0.181 0.625 0.375 N 1.140 Using tripeptides from previous cycle as seeds Z: 10 8.459 2.063 0.120 0.466 0.889 0.556 CB 1.422 22 residues pruned to eliminate duplicates Z: 6 4.760 1.645 0.323 0.428 1.000 0.800 CB 1.054 Z: 6 6.411 1.694 0.419 0.681 0.800 0.600 O 1.262 Z: 6 9.623 1.607 0.752 0.720 1.000 0.800 N 1.253 6 residues pruned to eliminate duplicates Z: 6 6.699 1.563 0.782 0.599 0.800 0.600 N 1.223 6 residues pruned to eliminate duplicates Z: 11 6.097 1.724 0.415 0.393 0.800 0.300 CB 1.105 Z: 13 14.151 2.000 0.527 0.808 0.833 0.750 N 1.227 35 residues pruned to eliminate duplicates Z: 18 18.862 1.948 0.402 0.777 0.941 0.588 CB 1.393 18 residues pruned to eliminate duplicates Z: 11 17.575 2.186 0.313 0.772 0.900 0.700 N 1.692 12 residues pruned to eliminate duplicates Z: 11 21.380 2.242 0.467 0.843 0.900 0.800 N 1.701 11 residues pruned to eliminate duplicates Z: 19 34.241 2.381 0.658 0.737 0.889 0.778 CB 1.859 19 residues pruned to eliminate duplicates Z: 21 28.189 2.271 0.420 0.689 1.000 0.600 CB 1.645 21 residues pruned to eliminate duplicates Z: 15 27.376 2.379 0.632 0.708 0.857 0.714 CB 1.821 15 residues pruned to eliminate duplicates Z: 15 8.250 1.799 0.603 0.315 0.643 0.214 N 1.459 15 residues pruned to eliminate duplicates Z: 20 31.885 2.321 0.353 0.869 1.000 0.842 CB 1.702 20 residues pruned to eliminate duplicates Z: 20 31.238 2.370 0.318 0.838 0.947 0.789 CB 1.808 20 residues pruned to eliminate duplicates Z: 20 32.232 2.211 0.498 0.796 0.947 0.684 CB 1.819 18 residues pruned to eliminate duplicates Z: 18 34.929 2.370 0.653 0.803 0.882 0.706 CB 1.881 18 residues pruned to eliminate duplicates Z: 15 25.658 2.283 0.949 0.631 0.857 0.429 CB 1.589 15 residues pruned to eliminate duplicates Z: 10 14.933 2.331 0.423 0.646 0.889 0.778 CB 1.473 10 residues pruned to eliminate duplicates Z: 11 20.399 2.275 0.466 0.659 0.900 0.800 N 1.854 12 residues pruned to eliminate duplicates Z: 18 27.260 2.319 0.649 0.778 0.824 0.529 CB 1.642 18 residues pruned to eliminate duplicates Z: 11 19.849 2.323 0.373 0.741 1.000 0.800 CB 1.586 11 residues pruned to eliminate duplicates Z: 19 24.974 2.213 0.666 0.759 0.833 0.556 N 1.522 19 residues pruned to eliminate duplicates Z: 29 20.550 2.064 0.585 0.618 0.857 0.429 CB 1.238 30 residues pruned to eliminate duplicates Z: 20 13.732 2.167 0.363 0.585 0.737 0.579 CB 1.335 20 residues pruned to eliminate duplicates Z: 7 5.807 2.040 0.285 0.360 0.667 0.500 N 1.577 Z: 6 4.709 1.844 0.407 0.167 0.800 0.400 O 1.521 6 residues pruned to eliminate duplicates Z: 8 5.832 2.031 0.282 0.360 0.714 0.143 CB 1.378 Z: 6 7.594 1.340 0.770 0.802 1.000 0.800 N 1.100 Z: 6 6.547 1.441 0.322 0.742 1.000 0.400 C 1.238 6 residues pruned to eliminate duplicates Z: 6 2.425 1.692 0.285 0.215 0.800 0.400 CB 0.872 6 residues pruned to eliminate duplicates Z: 6 7.237 1.974 0.706 0.528 0.800 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 6 7.173 2.011 0.189 0.518 1.000 0.600 N 1.318 Z: 6 7.545 1.945 0.231 0.749 0.800 0.600 N 1.411 6 residues pruned to eliminate duplicates Z: 6 6.214 2.048 0.533 0.739 0.800 0.400 N 0.893 12 residues pruned to eliminate duplicates Z: 8 6.519 1.748 0.722 0.530 0.714 0.286 N 1.113 6 residues pruned to eliminate duplicates Z: 16 16.925 1.939 0.694 0.653 0.800 0.467 CB 1.443 16 residues pruned to eliminate duplicates Z: 10 8.178 2.113 0.278 0.506 0.889 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 13 19.793 2.369 0.586 0.518 0.833 0.500 CB 1.793 13 residues pruned to eliminate duplicates Z: 11 14.850 2.247 0.562 0.581 0.800 0.700 CB 1.546 11 residues pruned to eliminate duplicates Z: 15 22.689 2.324 0.666 0.644 0.929 0.571 CB 1.474 15 residues pruned to eliminate duplicates Z: 14 20.552 2.288 0.770 0.587 0.846 0.615 CB 1.530 14 residues pruned to eliminate duplicates Z: 16 13.040 2.068 0.504 0.573 0.733 0.400 CB 1.375 16 residues pruned to eliminate duplicates Z: 13 21.781 2.390 0.585 0.744 0.833 0.583 N 1.601 13 residues pruned to eliminate duplicates Z: 21 18.637 2.067 0.516 0.785 0.800 0.400 CB 1.293 21 residues pruned to eliminate duplicates Z: 18 19.621 2.216 0.676 0.689 0.824 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 9 10.495 2.244 1.024 0.388 0.750 0.250 CB 1.227 9 residues pruned to eliminate duplicates Z: 18 19.166 2.283 0.657 0.677 0.765 0.353 CB 1.366 18 residues pruned to eliminate duplicates Z: 17 17.422 2.257 0.695 0.549 0.688 0.562 N 1.579 18 residues pruned to eliminate duplicates Z: 24 27.855 2.139 0.810 0.775 0.913 0.478 CB 1.288 24 residues pruned to eliminate duplicates Z: 16 11.663 2.034 0.777 0.457 0.800 0.400 CB 1.089 14 residues pruned to eliminate duplicates Z: 12 14.766 2.010 0.813 0.617 0.818 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 11 10.914 2.003 0.931 0.371 0.800 0.100 CB 1.282 11 residues pruned to eliminate duplicates Z: 12 7.412 1.741 0.780 0.292 0.727 0.364 N 1.252 12 residues pruned to eliminate duplicates Z: 8 7.524 1.730 0.776 0.515 0.857 0.429 CB 1.064 8 residues pruned to eliminate duplicates Z: 20 23.470 2.055 0.845 0.653 0.842 0.474 N 1.463 20 residues pruned to eliminate duplicates Z: 6 3.603 1.465 0.109 0.797 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 11 5.796 1.514 0.487 0.495 0.800 0.200 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 16.802 2.026 0.648 0.786 1.000 0.625 CB 1.383 14 residues pruned to eliminate duplicates Z: 8 15.574 2.236 0.483 0.825 0.857 0.714 N 1.563 8 residues pruned to eliminate duplicates Z: 8 15.030 2.427 0.181 0.733 1.000 0.429 N 1.608 8 residues pruned to eliminate duplicates Z: 8 13.275 2.309 0.503 0.660 0.857 0.571 CB 1.453 8 residues pruned to eliminate duplicates Z: 8 16.223 2.338 0.603 0.705 0.857 0.571 CB 1.584 8 residues pruned to eliminate duplicates Z: 8 15.141 2.359 0.365 0.773 0.857 0.571 CB 1.630 7 residues pruned to eliminate duplicates Z: 11 16.227 1.787 0.549 0.837 1.000 0.600 C 1.386 13 residues pruned to eliminate duplicates Z: 13 24.841 2.073 0.567 0.859 1.000 0.667 CB 1.624 13 residues pruned to eliminate duplicates Z: 12 17.059 1.932 0.265 0.898 1.000 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 15 16.970 1.905 0.727 0.635 0.857 0.714 CB 1.418 15 residues pruned to eliminate duplicates Z: 9 10.386 2.068 0.276 0.581 0.875 0.625 O 1.471 9 residues pruned to eliminate duplicates Z: 12 12.785 2.102 0.439 0.500 0.818 0.455 CB 1.558 12 residues pruned to eliminate duplicates Z: 12 14.260 2.174 0.401 0.562 0.909 0.364 CB 1.462 12 residues pruned to eliminate duplicates Z: 8 7.620 2.069 0.437 0.646 0.714 0.286 CB 1.183 8 residues pruned to eliminate duplicates Z: 12 10.183 2.136 0.644 0.523 0.818 0.455 CB 1.044 12 residues pruned to eliminate duplicates Z: 12 10.563 2.158 0.608 0.498 0.818 0.273 CB 1.124 12 residues pruned to eliminate duplicates Z: 9 9.859 2.205 0.755 0.538 0.750 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 14.395 2.136 0.809 0.493 0.889 0.444 CB 1.407 10 residues pruned to eliminate duplicates Z: 13 10.549 1.989 0.704 0.670 0.833 0.500 CB 0.921 13 residues pruned to eliminate duplicates Z: 13 10.729 1.946 0.277 0.722 0.917 0.833 CB 1.113 13 residues pruned to eliminate duplicates Z: 6 5.031 2.092 0.805 0.375 0.600 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 13 11.297 2.008 0.613 0.548 0.833 0.500 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 11.627 2.148 0.560 0.628 0.800 0.500 CB 1.216 12 residues pruned to eliminate duplicates Z: 15 10.692 1.964 0.332 0.809 0.929 0.714 CB 0.899 15 residues pruned to eliminate duplicates Z: 15 15.077 2.040 0.467 0.645 1.000 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 12 15.385 2.148 0.543 0.786 0.909 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 14 11.497 1.896 0.366 0.809 0.846 0.692 CB 1.112 14 residues pruned to eliminate duplicates Z: 10 7.238 2.148 0.179 0.735 0.667 0.333 CB 1.157 10 residues pruned to eliminate duplicates Z: 16 8.915 1.875 0.288 0.506 0.867 0.467 CB 1.094 16 residues pruned to eliminate duplicates Z: 15 11.057 1.940 0.502 0.540 0.857 0.429 CB 1.138 14 residues pruned to eliminate duplicates Z: 9 7.755 1.782 0.214 0.858 1.000 0.875 CB 0.933 9 residues pruned to eliminate duplicates Z: 8 3.671 2.154 0.212 0.288 0.714 0.143 CB 0.944 Z: 10 18.883 2.239 0.733 0.701 1.000 0.778 CB 1.351 18 residues pruned to eliminate duplicates Z: 10 13.343 2.116 0.783 0.613 0.667 0.444 CB 1.590 11 residues pruned to eliminate duplicates Z: 9 15.223 2.269 0.622 0.668 0.750 0.500 CB 1.670 9 residues pruned to eliminate duplicates Z: 12 10.095 2.065 0.687 0.417 0.727 0.273 CB 1.310 12 residues pruned to eliminate duplicates Z: 10 13.596 2.207 0.719 0.404 0.778 0.222 CB 1.700 10 residues pruned to eliminate duplicates Z: 8 9.121 2.251 0.883 0.607 0.571 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 11 15.238 2.105 0.812 0.518 0.800 0.500 CB 1.551 11 residues pruned to eliminate duplicates Z: 10 17.607 2.186 0.730 0.662 0.889 0.556 CB 1.502 10 residues pruned to eliminate duplicates Z: 11 10.705 2.113 0.529 0.589 0.700 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 9 10.758 2.000 0.546 0.541 0.875 0.625 CB 1.350 Z: 9 11.517 1.785 0.378 0.785 1.000 0.750 N 1.288 41 residues pruned to eliminate duplicates Z: 8 11.027 1.767 0.256 0.821 1.000 0.571 N 1.422 9 residues pruned to eliminate duplicates Z: 8 13.196 1.981 0.312 0.765 1.000 0.571 CB 1.516 8 residues pruned to eliminate duplicates Z: 9 11.607 1.828 0.326 0.773 1.000 0.375 N 1.330 9 residues pruned to eliminate duplicates Z: 8 11.825 1.895 0.384 0.778 0.857 0.571 CB 1.556 8 residues pruned to eliminate duplicates Z: 7 7.537 1.881 0.351 0.555 0.833 0.167 N 1.377 6 residues pruned to eliminate duplicates Z: 13 16.497 1.591 0.776 0.800 1.000 0.750 N 1.297 10 residues pruned to eliminate duplicates Z: 11 12.553 1.655 0.420 0.786 1.000 0.700 CB 1.314 11 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 8 E: 8 F: 6 G: 9 H: 6 I: 11 J: 34 K: 6 L: 9 M: 8 N: 16 O: 15 P: 10 Q: 13 R: 8 CC for partial structure against native data = 11.54 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.587, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.692, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3435 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 627 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 16.389 2.271 0.773 0.712 0.857 0.857 CB 1.480 B: 13 12.657 1.957 0.522 0.697 0.750 0.500 N 1.366 C: 14 23.534 2.085 0.383 0.857 0.923 0.923 CB 1.807 13 residues pruned to eliminate duplicates D: 10 15.579 2.029 0.266 0.807 0.889 0.667 CA 1.739 10 residues pruned to eliminate duplicates E: 11 16.616 2.214 0.298 0.750 0.900 0.400 CB 1.624 F: 15 27.928 2.308 0.457 0.868 0.929 0.857 CB 1.747 11 residues pruned to eliminate duplicates G: 7 11.416 2.157 0.368 0.750 0.833 0.833 CB 1.516 H: 8 18.163 2.393 0.355 0.809 1.000 0.571 N 1.617 I: 14 12.912 1.924 0.650 0.741 0.846 0.462 CB 1.074 J: 17 30.893 2.345 0.446 0.842 0.938 0.875 CB 1.809 26 residues pruned to eliminate duplicates K: 18 35.013 2.369 0.617 0.824 0.941 0.824 CB 1.779 19 residues pruned to eliminate duplicates L: 6 11.605 2.061 0.235 0.724 1.000 0.600 O 1.665 M: 20 33.528 2.329 0.608 0.799 0.895 0.789 CB 1.767 20 residues pruned to eliminate duplicates N: 7 11.971 2.215 0.597 0.847 1.000 0.667 CB 1.026 7 residues pruned to eliminate duplicates O: 9 9.974 1.947 0.196 0.848 1.000 0.750 CB 1.123 P: 16 5.785 1.794 0.130 0.306 0.733 0.400 CB 1.246 Q: 7 3.299 1.843 0.750 0.854 0.833 0.667 CB 0.370 R: 8 5.253 1.960 0.133 0.474 0.857 0.714 CB 1.071 S: 19 23.948 1.991 0.688 0.903 0.944 0.778 CB 1.267 T: 8 8.222 2.238 0.039 0.521 0.857 0.714 CB 1.527 6 residues pruned to eliminate duplicates U: 14 19.851 1.798 0.783 0.756 0.923 0.692 CB 1.481 14 residues pruned to eliminate duplicates V: 19 10.917 2.004 0.275 0.736 0.778 0.611 CB 1.047 W: 7 8.911 1.800 0.274 0.715 1.000 0.667 O 1.305 7 residues pruned to eliminate duplicates X: 13 11.534 1.810 0.424 0.801 0.917 0.583 CB 1.083 13 residues pruned to eliminate duplicates Y: 9 8.141 1.994 0.125 0.661 0.875 0.625 CB 1.263 14 residues pruned to eliminate duplicates Z: 8 3.708 1.863 0.976 0.899 1.000 0.571 CB 0.272 8 residues pruned to eliminate duplicates Z: 13 8.042 1.941 0.383 0.748 0.833 0.417 CB 0.831 15 residues pruned to eliminate duplicates Z: 8 8.636 2.157 -0.113 0.841 1.000 1.000 CB 1.272 8 residues pruned to eliminate duplicates Z: 6 6.687 1.930 0.425 0.639 0.800 0.400 C 1.194 Z: 9 8.593 2.000 0.172 0.455 0.875 0.625 CB 1.552 Z: 7 6.173 2.171 -0.130 0.563 0.833 0.500 CB 1.507 7 residues pruned to eliminate duplicates Z: 8 7.153 2.071 0.204 0.500 0.857 0.714 CB 1.265 Z: 11 7.185 1.989 0.418 0.430 0.800 0.500 N 1.083 9 residues pruned to eliminate duplicates Z: 20 13.058 2.038 0.375 0.786 0.842 0.579 CB 0.987 18 residues pruned to eliminate duplicates Z: 13 8.830 1.968 0.167 0.740 0.750 0.500 CB 1.193 11 residues pruned to eliminate duplicates Z: 8 3.231 1.663 0.394 0.425 0.857 0.571 CB 0.665 Z: 10 8.381 2.168 0.477 0.558 0.778 0.444 CB 1.060 10 residues pruned to eliminate duplicates Z: 8 8.983 2.301 0.154 0.872 1.000 1.000 CB 0.932 9 residues pruned to eliminate duplicates Z: 6 11.074 2.042 0.256 0.863 1.000 1.000 CB 1.417 Z: 7 5.389 2.038 0.152 0.836 0.833 0.833 CB 0.842 7 residues pruned to eliminate duplicates Z: 7 9.228 1.827 0.699 0.777 0.833 0.667 CB 1.140 7 residues pruned to eliminate duplicates Z: 8 16.904 2.386 0.449 0.712 0.857 0.857 N 1.779 8 residues pruned to eliminate duplicates Z: 7 3.951 1.678 0.012 0.829 0.833 0.500 CB 0.857 Z: 7 9.770 2.143 0.078 0.871 1.000 1.000 CB 1.259 7 residues pruned to eliminate duplicates Z: 12 18.753 2.252 0.484 0.675 0.909 0.636 CB 1.584 12 residues pruned to eliminate duplicates Z: 21 23.520 1.969 0.575 0.866 0.850 0.650 CB 1.461 20 residues pruned to eliminate duplicates Z: 11 8.533 1.811 0.766 0.532 0.800 0.300 N 1.022 7 residues pruned to eliminate duplicates Z: 8 7.862 1.974 0.571 0.649 0.857 0.429 CB 0.973 8 residues pruned to eliminate duplicates Z: 6 6.401 1.603 0.790 0.728 0.800 0.400 CB 1.015 Z: 7 4.239 2.138 -0.141 0.439 0.833 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 8.508 1.687 0.234 0.585 1.000 0.625 CB 1.332 Z: 10 5.023 1.929 -0.089 0.354 0.778 0.222 CB 1.435 10 residues pruned to eliminate duplicates Z: 10 15.078 2.189 0.434 0.735 0.889 0.444 CB 1.459 22 residues pruned to eliminate duplicates Z: 6 2.717 1.708 0.353 0.475 0.800 0.600 CB 0.674 Z: 7 3.228 1.830 0.377 0.346 0.833 0.500 CB 0.742 Z: 8 21.561 2.434 0.405 0.802 1.000 0.714 CB 1.831 8 residues pruned to eliminate duplicates Z: 21 20.069 2.176 0.336 0.765 0.800 0.650 CB 1.525 21 residues pruned to eliminate duplicates Z: 13 13.525 1.769 0.628 0.676 0.833 0.583 O 1.383 13 residues pruned to eliminate duplicates Z: 13 19.216 1.931 0.594 0.850 1.000 0.667 CB 1.335 6 residues pruned to eliminate duplicates Z: 7 10.669 2.057 0.263 0.714 0.833 0.833 CA 1.656 7 residues pruned to eliminate duplicates Z: 9 4.828 1.606 0.752 0.672 0.625 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 15 12.681 2.256 0.314 0.814 0.857 0.643 CB 1.015 15 residues pruned to eliminate duplicates Z: 6 2.313 1.798 -0.009 0.282 0.600 0.400 CB 1.238 Z: 11 16.000 2.096 0.509 0.815 0.900 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 6 9.037 2.143 0.016 0.588 1.000 0.400 N 1.707 5 residues pruned to eliminate duplicates Z: 7 6.455 1.830 -0.190 0.787 1.000 0.500 N 1.382 7 residues pruned to eliminate duplicates Z: 7 16.841 2.028 0.649 0.849 1.000 0.667 CB 1.524 7 residues pruned to eliminate duplicates Z: 17 20.825 2.148 0.480 0.619 0.875 0.562 N 1.672 17 residues pruned to eliminate duplicates Z: 7 7.632 2.004 -0.063 0.748 1.000 0.667 CB 1.329 Z: 6 5.121 1.810 0.190 0.743 0.800 0.600 CA 1.069 Z: 15 6.226 1.696 0.472 0.339 0.643 0.429 CB 1.236 Z: 16 29.021 2.333 0.387 0.791 0.933 0.733 CB 1.922 16 residues pruned to eliminate duplicates Z: 6 4.306 1.654 0.049 0.634 0.800 0.800 N 1.224 Z: 10 16.167 1.907 0.634 0.683 1.000 0.667 N 1.461 8 residues pruned to eliminate duplicates Z: 7 11.006 2.159 0.320 0.590 1.000 0.500 CB 1.447 5 residues pruned to eliminate duplicates Z: 7 5.468 2.139 0.438 0.404 0.833 0.667 N 0.964 7 residues pruned to eliminate duplicates Z: 6 4.881 1.714 0.726 0.645 1.000 0.400 CB 0.645 Z: 10 7.017 1.654 0.850 0.629 0.556 0.333 CB 1.218 Z: 7 3.240 2.171 -0.234 0.494 0.833 0.833 CB 0.960 7 residues pruned to eliminate duplicates Z: 6 4.198 1.811 0.297 0.632 0.800 0.400 CB 0.883 Z: 7 2.565 2.050 0.245 0.470 0.667 0.500 CB 0.635 Z: 6 2.248 1.749 0.010 0.357 0.800 0.600 CB 0.830 Z: 17 16.588 1.973 0.870 0.861 0.812 0.688 CB 1.017 17 residues pruned to eliminate duplicates Z: 8 5.390 1.890 0.339 0.604 0.714 0.286 CB 1.021 5 residues pruned to eliminate duplicates Z: 14 12.481 2.166 0.402 0.839 0.923 0.923 CB 0.923 15 residues pruned to eliminate duplicates Z: 10 3.353 1.989 0.137 0.306 0.667 0.556 CB 0.920 10 residues pruned to eliminate duplicates Z: 6 2.984 1.742 0.285 0.607 0.800 0.400 CB 0.674 6 residues pruned to eliminate duplicates Z: 13 9.097 1.774 0.642 0.538 0.917 0.667 CB 0.947 Z: 6 4.626 1.725 0.393 0.580 0.600 0.400 CB 1.329 Z: 7 2.455 1.547 0.363 0.246 0.667 0.500 CB 0.955 Z: 15 10.410 2.004 0.511 0.851 0.786 0.643 CB 0.866 18 residues pruned to eliminate duplicates Z: 8 5.750 1.700 0.676 0.232 0.857 0.571 CB 1.215 Z: 10 11.892 1.952 0.159 0.779 1.000 0.889 CB 1.370 10 residues pruned to eliminate duplicates Z: 9 7.753 2.049 -0.243 0.740 0.875 0.750 N 1.629 9 residues pruned to eliminate duplicates Z: 9 4.979 1.404 0.414 0.387 0.875 0.500 CB 1.142 4 residues pruned to eliminate duplicates Z: 8 2.857 1.829 0.534 0.207 0.571 0.286 CB 0.952 Z: 13 18.514 2.165 0.715 0.837 0.917 0.667 CB 1.175 13 residues pruned to eliminate duplicates Z: 17 6.989 1.787 0.600 0.187 0.625 0.312 N 1.424 9 residues pruned to eliminate duplicates Z: 6 7.130 1.909 0.156 0.734 1.000 0.600 N 1.171 6 residues pruned to eliminate duplicates Z: 6 6.405 1.476 0.788 0.410 1.000 0.600 CA 1.193 6 1.474 1.338 0.542 0.291 0.400 0.400 CB 1.009 ? Z: 24 16.405 1.808 0.656 0.801 0.826 0.739 CB 1.063 24 residues pruned to eliminate duplicates Z: 6 2.425 1.519 -0.115 0.451 0.800 0.400 CB 1.061 Z: 6 3.111 1.495 -0.124 0.659 0.800 0.800 CB 1.146 Z: 6 2.012 1.342 -0.015 0.300 0.800 0.600 CB 1.064 Z: 22 35.461 2.239 0.410 0.875 1.000 0.810 CB 1.783 20 residues pruned to eliminate duplicates Z: 6 2.647 1.384 0.505 0.543 0.600 0.400 CB 0.908 Z: 10 3.490 1.327 0.952 0.245 0.667 0.333 CB 0.905 Z: 7 2.046 1.567 0.149 0.246 0.667 0.500 N 0.933 Z: 7 3.032 1.640 0.608 0.330 0.500 0.500 O 1.131 Z: 9 4.729 1.658 0.702 0.763 0.875 0.500 CB 0.536 Z: 6 2.266 1.762 0.086 0.441 0.600 0.600 N 0.938 Z: 6 3.181 1.467 0.540 0.492 0.600 0.600 N 1.057 Z: 7 11.432 1.961 0.331 0.750 0.833 0.500 N 1.717 Z: 6 5.406 1.862 0.562 0.672 0.800 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 9 2.536 1.804 0.537 0.123 0.375 0.250 CA 1.384 Z: 8 9.976 1.931 0.399 0.798 0.857 0.714 CB 1.255 9 residues pruned to eliminate duplicates Z: 11 4.734 1.357 0.749 0.422 0.800 0.400 N 0.855 Z: 6 5.390 1.773 0.417 0.855 1.000 0.800 CB 0.708 Z: 7 5.786 1.856 0.518 0.478 0.667 0.500 CB 1.286 4 residues pruned to eliminate duplicates Z: 6 3.715 1.665 0.617 0.566 0.800 0.600 CB 0.724 Z: 12 4.574 1.469 0.365 0.361 0.818 0.364 N 0.977 Z: 6 6.597 1.830 0.312 0.752 0.800 0.400 N 1.227 Z: 7 2.714 1.331 0.563 0.379 0.833 0.333 CB 0.728 Z: 8 8.375 2.036 0.349 0.756 1.000 0.714 CB 0.917 15 residues pruned to eliminate duplicates Z: 8 2.875 1.641 0.220 0.359 0.571 0.286 CB 1.106 Z: 7 8.336 2.120 0.272 0.615 1.000 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 7 3.476 1.604 0.343 0.348 0.667 0.167 N 1.165 Z: 6 5.806 2.041 0.147 0.376 1.000 0.600 CB 1.266 Z: 6 2.300 1.495 0.294 0.342 0.600 0.600 CB 1.053 Z: 6 2.698 1.380 0.403 0.304 1.000 0.600 CB 0.775 Z: 6 7.845 1.410 0.698 0.724 1.000 0.800 CB 1.197 6 residues pruned to eliminate duplicates Z: 14 9.481 1.874 0.439 0.330 0.923 0.385 CB 1.272 Z: 11 7.551 1.728 0.655 0.478 0.800 0.300 CB 1.067 11 residues pruned to eliminate duplicates Z: 10 4.854 1.431 0.919 0.367 0.778 0.556 N 0.874 Z: 8 6.019 1.776 0.459 0.491 0.714 0.571 CB 1.240 6 residues pruned to eliminate duplicates 6 1.944 1.259 0.649 0.297 0.600 0.400 O 0.875 ? Z: 7 8.099 1.933 0.131 0.534 1.000 0.500 N 1.463 Z: 6 2.145 1.615 -0.222 0.541 0.800 0.400 CB 0.917 Z: 10 3.841 1.366 0.498 0.402 0.667 0.444 CB 1.041 Z: 6 7.150 1.871 0.515 0.458 0.800 0.600 CA 1.472 Z: 6 2.210 1.316 0.189 0.430 0.800 0.400 N 0.849 Z: 7 2.913 1.492 0.281 0.472 0.833 0.167 CB 0.768 Z: 6 3.084 1.736 0.130 0.297 0.800 0.600 CB 1.103 Z: 8 2.165 1.365 0.193 0.196 0.714 0.143 O 1.011 Z: 7 3.610 1.859 0.332 0.246 0.667 0.333 N 1.196 8 residues pruned to eliminate duplicates Z: 9 4.159 1.314 0.696 0.330 0.875 0.625 N 0.909 Z: 6 6.466 1.510 0.574 0.745 1.000 1.000 N 0.977 Z: 6 2.654 1.134 0.622 0.620 0.800 0.800 N 0.720 Z: 13 7.176 1.835 0.900 0.220 0.583 0.333 CB 1.415 7 1.892 1.505 -0.054 0.161 0.833 0.333 CB 0.985 ? Z: 6 2.832 1.250 0.597 0.281 1.000 0.600 CB 0.813 Z: 9 3.230 1.731 0.209 0.256 0.625 0.250 CB 1.154 Z: 10 2.114 1.593 0.560 0.258 0.556 0.222 CB 0.673 Z: 13 4.738 1.425 0.447 0.366 0.667 0.500 CB 1.148 8 1.957 1.209 0.423 0.369 0.857 0.429 CB 0.577 ? Z: 11 14.678 1.907 0.581 0.790 1.000 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 10 8.868 2.064 0.685 0.397 0.778 0.556 N 1.219 10 residues pruned to eliminate duplicates Z: 15 5.283 1.650 1.008 0.262 0.571 0.143 CB 0.979 Z: 7 2.908 1.400 0.349 0.417 0.667 0.500 N 1.028 Using tripeptides from previous cycle as seeds Z: 8 6.949 1.919 0.010 0.645 0.857 0.714 N 1.381 6 residues pruned to eliminate duplicates Z: 6 7.276 1.918 0.302 0.680 0.800 0.600 N 1.381 7 residues pruned to eliminate duplicates Z: 7 15.928 2.117 0.391 0.739 1.000 0.667 N 1.782 8 residues pruned to eliminate duplicates Z: 8 10.838 1.906 0.131 0.723 1.000 0.571 CB 1.554 7 residues pruned to eliminate duplicates Z: 8 4.697 1.391 0.403 0.432 0.857 0.571 N 1.138 3 residues pruned to eliminate duplicates Z: 6 11.769 1.918 0.343 0.733 1.000 0.600 O 1.658 Z: 6 10.376 1.845 0.637 0.706 1.000 0.800 N 1.274 12 residues pruned to eliminate duplicates Z: 6 10.788 1.925 0.632 0.717 0.800 0.600 N 1.578 6 residues pruned to eliminate duplicates Z: 6 10.886 1.937 0.767 0.696 0.800 0.600 N 1.487 6 residues pruned to eliminate duplicates Z: 13 7.167 1.705 0.298 0.316 0.917 0.417 CB 1.249 9 residues pruned to eliminate duplicates Z: 10 10.565 2.002 0.242 0.843 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 12.172 2.154 0.473 0.757 1.000 0.400 CB 1.365 6 residues pruned to eliminate duplicates Z: 10 5.655 1.836 0.427 0.601 0.778 0.667 CB 0.840 10 residues pruned to eliminate duplicates Z: 7 8.274 2.266 0.449 0.414 0.833 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 11 9.249 2.164 0.792 0.509 0.800 0.200 CB 0.934 11 residues pruned to eliminate duplicates Z: 13 7.142 2.068 0.286 0.359 0.833 0.333 CB 1.084 13 residues pruned to eliminate duplicates Z: 34 17.328 2.032 0.531 0.431 0.788 0.485 CB 1.323 34 residues pruned to eliminate duplicates Z: 19 14.145 1.926 0.753 0.289 0.833 0.389 N 1.501 11 residues pruned to eliminate duplicates Z: 16 22.203 2.071 0.652 0.624 0.867 0.600 CB 1.721 16 residues pruned to eliminate duplicates Z: 21 15.962 2.142 0.558 0.532 0.650 0.450 CB 1.594 21 residues pruned to eliminate duplicates Z: 6 4.430 1.662 0.443 0.612 0.800 0.600 N 0.929 6 residues pruned to eliminate duplicates Z: 10 7.054 1.857 0.254 0.355 0.778 0.444 N 1.519 10 residues pruned to eliminate duplicates Z: 20 25.605 2.221 0.391 0.768 0.947 0.684 CB 1.583 20 residues pruned to eliminate duplicates Z: 25 12.483 1.995 0.415 0.521 0.708 0.625 CB 1.248 25 residues pruned to eliminate duplicates Z: 24 16.114 2.049 0.375 0.582 0.826 0.652 CB 1.334 24 residues pruned to eliminate duplicates Z: 15 28.739 2.423 0.650 0.776 0.857 0.714 CB 1.757 15 residues pruned to eliminate duplicates Z: 15 24.299 2.440 0.252 0.813 0.857 0.857 N 1.890 15 residues pruned to eliminate duplicates Z: 17 29.436 2.402 0.549 0.702 0.875 0.688 CB 1.881 17 residues pruned to eliminate duplicates Z: 17 26.178 2.263 0.680 0.712 0.812 0.688 N 1.748 17 residues pruned to eliminate duplicates Z: 16 25.556 2.368 0.619 0.751 0.867 0.600 N 1.589 16 residues pruned to eliminate duplicates Z: 21 26.807 2.195 0.457 0.730 0.900 0.700 CB 1.693 21 residues pruned to eliminate duplicates Z: 19 22.414 2.208 0.464 0.608 0.889 0.611 CB 1.660 19 residues pruned to eliminate duplicates Z: 16 19.568 2.265 0.803 0.622 0.667 0.400 N 1.655 16 residues pruned to eliminate duplicates Z: 13 18.058 2.335 0.441 0.624 0.833 0.583 CB 1.655 13 residues pruned to eliminate duplicates Z: 9 13.578 2.379 0.464 0.604 0.875 0.375 CB 1.427 9 residues pruned to eliminate duplicates Z: 18 11.170 2.152 0.425 0.444 0.588 0.294 CB 1.590 18 residues pruned to eliminate duplicates Z: 18 13.997 2.058 0.552 0.457 0.824 0.588 N 1.349 18 residues pruned to eliminate duplicates Z: 17 37.881 2.389 0.578 0.824 1.000 1.000 N 1.897 26 residues pruned to eliminate duplicates Z: 20 36.881 2.289 0.454 0.880 1.000 0.789 N 1.842 20 residues pruned to eliminate duplicates Z: 7 6.262 1.673 0.211 0.680 1.000 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 6.035 1.560 0.214 0.624 1.000 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 7 4.322 1.676 0.421 0.286 0.833 0.333 N 1.132 Z: 6 13.366 2.088 0.419 0.810 1.000 0.800 N 1.539 12 residues pruned to eliminate duplicates Z: 6 11.739 2.133 0.107 0.844 1.000 1.000 N 1.655 6 residues pruned to eliminate duplicates Z: 9 7.745 1.786 0.302 0.508 0.875 0.500 N 1.334 9 residues pruned to eliminate duplicates Z: 8 9.071 1.947 0.190 0.601 0.857 0.714 N 1.568 8 residues pruned to eliminate duplicates Z: 7 6.688 1.849 0.305 0.528 0.833 0.333 CB 1.320 4 residues pruned to eliminate duplicates Z: 7 11.706 2.052 0.176 0.791 1.000 0.667 N 1.535 7 residues pruned to eliminate duplicates Z: 9 3.199 1.477 0.157 0.242 0.875 0.375 CB 1.020 Z: 8 10.425 2.209 0.077 0.798 0.857 0.714 CB 1.490 Z: 9 11.363 1.945 0.536 0.703 0.875 0.500 CB 1.278 8 residues pruned to eliminate duplicates Z: 8 10.508 2.134 0.540 0.724 0.857 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 8 10.933 2.222 0.313 0.815 1.000 0.714 CB 1.077 9 residues pruned to eliminate duplicates Z: 9 9.686 1.970 0.424 0.841 1.000 0.750 CB 0.911 8 residues pruned to eliminate duplicates Z: 8 12.532 2.223 0.453 0.776 1.000 0.571 CB 1.149 9 residues pruned to eliminate duplicates Z: 6 5.645 1.944 0.231 0.638 0.800 0.400 CB 1.158 5 residues pruned to eliminate duplicates Z: 14 13.796 1.642 0.870 0.721 0.769 0.692 CB 1.327 13 residues pruned to eliminate duplicates Z: 16 20.202 2.027 0.269 0.884 1.000 0.933 CB 1.465 16 residues pruned to eliminate duplicates Z: 9 9.879 1.715 0.578 0.623 0.875 0.375 CA 1.314 9 residues pruned to eliminate duplicates Z: 8 14.714 1.930 0.392 0.873 1.000 0.714 CB 1.508 8 residues pruned to eliminate duplicates Z: 8 6.983 1.726 0.736 0.374 0.714 0.143 C 1.410 Z: 9 14.687 2.203 0.378 0.757 1.000 0.750 CB 1.361 17 residues pruned to eliminate duplicates Z: 10 9.479 1.944 0.424 0.676 0.889 0.778 CB 1.092 10 residues pruned to eliminate duplicates Z: 9 12.126 2.194 0.484 0.622 0.875 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 9 6.383 2.105 0.457 0.465 0.750 0.625 CB 1.017 9 residues pruned to eliminate duplicates Z: 14 7.554 2.114 0.333 0.473 0.692 0.615 CB 1.105 14 residues pruned to eliminate duplicates Z: 7 14.590 2.342 0.736 0.679 0.833 0.500 CB 1.490 7 residues pruned to eliminate duplicates Z: 8 16.277 2.425 0.919 0.576 0.857 0.571 CB 1.434 8 residues pruned to eliminate duplicates Z: 9 5.533 2.178 0.163 0.270 0.750 0.500 CB 1.337 7 residues pruned to eliminate duplicates Z: 9 19.880 2.160 0.478 0.779 1.000 0.625 CB 1.721 10 residues pruned to eliminate duplicates Z: 8 9.474 2.168 0.188 0.802 1.000 0.857 CB 1.068 Z: 14 11.757 2.036 0.390 0.767 1.000 0.615 CB 0.909 22 residues pruned to eliminate duplicates Z: 17 12.071 1.949 0.344 0.672 1.000 0.625 CB 0.983 25 residues pruned to eliminate duplicates Z: 14 21.041 2.191 0.715 0.817 0.923 0.692 CB 1.278 14 residues pruned to eliminate duplicates Z: 14 20.132 2.212 0.708 0.812 0.923 0.846 CB 1.220 14 residues pruned to eliminate duplicates Z: 14 11.106 2.183 0.100 0.680 0.923 0.538 CB 1.178 14 residues pruned to eliminate duplicates Z: 10 8.350 2.185 0.635 0.542 0.667 0.444 CB 1.121 10 residues pruned to eliminate duplicates Z: 14 12.226 2.004 0.601 0.465 0.923 0.308 CB 1.187 12 residues pruned to eliminate duplicates Z: 12 15.392 2.248 0.711 0.861 0.818 0.545 CB 1.083 14 residues pruned to eliminate duplicates Z: 10 12.160 1.960 1.027 0.709 0.889 0.556 CB 0.949 10 residues pruned to eliminate duplicates Z: 11 8.688 1.932 0.870 0.520 0.900 0.500 CB 0.828 11 residues pruned to eliminate duplicates Z: 10 22.132 2.247 0.685 0.645 1.000 0.333 CB 1.701 8 residues pruned to eliminate duplicates Z: 9 22.109 2.391 0.907 0.712 0.875 0.625 N 1.616 9 residues pruned to eliminate duplicates Z: 10 20.901 2.275 0.544 0.664 1.000 0.667 CB 1.704 12 residues pruned to eliminate duplicates Z: 9 25.603 2.355 0.948 0.776 1.000 0.875 CB 1.546 10 residues pruned to eliminate duplicates Z: 10 16.322 2.094 1.029 0.731 0.778 0.556 N 1.338 9 residues pruned to eliminate duplicates Z: 8 28.879 2.498 0.774 0.749 1.000 0.714 CB 1.972 8 residues pruned to eliminate duplicates Z: 9 18.599 2.186 1.138 0.739 0.750 0.500 N 1.514 9 residues pruned to eliminate duplicates Z: 10 18.823 2.177 0.636 0.710 0.889 0.556 N 1.638 10 residues pruned to eliminate duplicates Z: 10 3.202 1.871 0.068 0.499 0.444 0.333 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 14.647 1.954 0.518 0.798 0.875 0.625 CB 1.537 8 residues pruned to eliminate duplicates Z: 9 11.569 1.916 0.357 0.768 0.875 0.500 CB 1.418 10 residues pruned to eliminate duplicates Z: 9 9.545 1.993 0.296 0.698 0.750 0.625 CB 1.454 9 residues pruned to eliminate duplicates Z: 9 10.663 1.987 0.120 0.686 1.000 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 10 9.270 1.844 0.342 0.671 0.778 0.444 N 1.371 10 residues pruned to eliminate duplicates Z: 8 3.292 1.863 0.402 0.548 0.429 0.429 N 1.061 8 residues pruned to eliminate duplicates Z: 10 4.947 1.618 0.789 0.572 0.667 0.222 N 0.797 9 residues pruned to eliminate duplicates Z: 12 12.078 1.703 0.510 0.826 0.909 0.727 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 11.834 1.760 0.593 0.775 0.900 0.700 CB 1.163 11 residues pruned to eliminate duplicates Z: 9 7.581 1.673 0.634 0.566 0.750 0.500 CB 1.227 Z: 12 17.453 1.791 1.121 0.652 1.000 0.545 N 1.202 17 residues pruned to eliminate duplicates 238 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 6 D: 6 E: 6 F: 7 G: 10 H: 6 I: 9 J: 6 K: 8 L: 11 M: 6 N: 15 O: 23 P: 10 Q: 8 R: 17 S: 14 T: 10 U: 12 V: 23 W: 6 CC for partial structure against native data = 14.19 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.577, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3492 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 630 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 30.732 2.299 0.541 0.785 0.947 0.737 CB 1.635 B: 15 19.598 2.226 0.560 0.732 0.857 0.500 CB 1.429 C: 19 28.005 2.313 0.477 0.832 0.833 0.667 CB 1.741 18 residues pruned to eliminate duplicates D: 19 33.100 2.304 0.575 0.770 0.889 0.611 N 1.905 20 residues pruned to eliminate duplicates E: 12 16.597 2.109 0.333 0.844 1.000 0.545 CB 1.325 14 residues pruned to eliminate duplicates F: 13 16.492 2.080 0.567 0.818 0.917 0.833 CB 1.209 11 residues pruned to eliminate duplicates G: 20 27.761 2.242 0.325 0.823 0.947 0.842 CB 1.710 20 residues pruned to eliminate duplicates H: 7 5.017 1.919 0.249 0.566 0.833 0.500 CB 0.962 I: 6 7.842 2.117 0.166 0.779 1.000 1.000 CB 1.111 6 residues pruned to eliminate duplicates J: 10 6.167 2.398 0.221 0.889 0.889 0.778 CB 0.569 K: 17 22.865 2.148 0.774 0.800 0.812 0.625 CB 1.420 15 residues pruned to eliminate duplicates L: 11 7.497 1.910 0.374 0.415 0.700 0.600 CB 1.411 M: 10 15.513 2.107 0.555 0.807 1.000 0.556 N 1.207 N: 16 27.432 2.309 0.412 0.847 0.933 0.800 CB 1.728 16 residues pruned to eliminate duplicates O: 20 35.237 2.264 0.711 0.854 0.947 0.737 CB 1.628 20 residues pruned to eliminate duplicates P: 6 15.219 2.213 0.372 0.838 1.000 0.800 CB 1.675 Q: 9 12.802 2.082 0.822 0.547 0.875 0.500 CB 1.303 R: 8 8.049 1.916 0.041 0.577 1.000 0.429 CB 1.416 8 residues pruned to eliminate duplicates S: 15 28.080 2.311 0.680 0.865 0.857 0.643 CB 1.652 17 residues pruned to eliminate duplicates T: 12 7.545 1.796 0.164 0.419 0.909 0.545 CB 1.303 U: 9 9.049 1.876 0.479 0.559 0.750 0.500 CB 1.452 9 residues pruned to eliminate duplicates V: 9 21.032 2.216 0.540 0.814 1.000 0.875 CB 1.659 10 residues pruned to eliminate duplicates W: 7 14.324 1.944 0.491 0.759 1.000 0.833 CB 1.603 X: 9 17.044 1.719 0.778 0.887 1.000 0.875 CA 1.422 Y: 9 21.178 2.153 1.184 0.752 0.750 0.750 CB 1.696 9 residues pruned to eliminate duplicates Z: 6 5.197 1.784 0.418 0.495 0.800 0.600 CB 1.154 Z: 11 5.161 1.883 0.710 0.808 0.600 0.200 CB 0.646 Z: 14 18.887 2.117 0.416 0.715 0.923 0.615 CB 1.559 14 residues pruned to eliminate duplicates Z: 6 5.916 2.044 -0.148 0.822 0.800 0.800 CB 1.436 Z: 9 4.753 2.255 0.574 0.872 0.875 0.875 CB 0.395 9 residues pruned to eliminate duplicates Z: 12 16.628 2.240 0.592 0.681 0.818 0.455 CB 1.455 12 residues pruned to eliminate duplicates Z: 15 11.785 2.062 0.300 0.753 0.786 0.643 CB 1.193 Z: 8 17.372 2.311 0.354 0.808 1.000 0.857 CB 1.605 8 residues pruned to eliminate duplicates Z: 12 7.684 2.054 0.399 0.801 0.636 0.545 CB 0.974 12 residues pruned to eliminate duplicates Z: 19 27.454 2.214 0.572 0.855 0.944 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 16 15.625 2.002 0.657 0.641 0.800 0.667 N 1.332 16 residues pruned to eliminate duplicates Z: 6 11.526 2.132 0.181 0.680 1.000 0.600 N 1.734 7 residues pruned to eliminate duplicates Z: 11 22.138 2.244 0.830 0.768 0.900 0.700 CB 1.494 11 residues pruned to eliminate duplicates Z: 6 2.130 1.429 -0.010 0.792 0.600 0.600 C 0.868 Z: 21 29.134 2.183 0.654 0.752 0.850 0.750 CB 1.695 21 residues pruned to eliminate duplicates Z: 19 38.927 2.354 0.704 0.839 1.000 0.778 CB 1.708 19 residues pruned to eliminate duplicates Z: 9 17.554 2.260 0.502 0.753 0.875 0.875 N 1.669 9 residues pruned to eliminate duplicates Z: 6 4.959 1.799 0.636 0.301 0.800 0.400 CA 1.176 Z: 6 15.117 2.113 0.555 0.805 1.000 1.000 N 1.577 6 residues pruned to eliminate duplicates Z: 10 5.195 1.931 -0.029 0.453 0.778 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 6 3.472 1.541 0.533 0.300 0.800 0.600 N 1.028 Z: 7 2.713 1.567 0.228 0.662 0.667 0.500 CB 0.743 Z: 13 16.980 2.166 0.268 0.827 0.917 0.750 CB 1.467 13 residues pruned to eliminate duplicates Z: 11 11.047 2.204 0.285 0.697 0.700 0.500 N 1.472 11 residues pruned to eliminate duplicates Z: 7 4.271 1.740 0.034 0.262 1.000 0.500 CB 1.272 Z: 6 5.046 1.780 0.725 0.345 0.800 0.400 N 1.087 Z: 15 9.571 2.103 0.515 0.515 0.714 0.571 N 1.107 14 residues pruned to eliminate duplicates Z: 7 7.451 1.601 0.805 0.661 0.833 0.333 N 1.088 Z: 11 9.007 1.746 0.141 0.640 1.000 0.600 O 1.254 Z: 18 13.384 1.727 0.545 0.711 0.941 0.529 CB 1.067 Z: 7 3.752 1.742 0.265 0.497 0.833 0.500 CB 0.836 Z: 10 11.416 1.808 0.236 0.901 1.000 0.778 CB 1.216 Z: 7 4.712 2.077 0.314 0.433 0.833 0.500 CB 0.906 7 residues pruned to eliminate duplicates Z: 20 33.267 2.213 0.546 0.867 0.947 0.684 N 1.722 20 residues pruned to eliminate duplicates Z: 6 4.334 1.748 0.422 0.591 1.000 0.600 CB 0.715 Z: 10 9.278 1.723 0.177 0.705 0.889 0.333 CB 1.424 10 residues pruned to eliminate duplicates Z: 6 4.715 1.733 0.552 0.828 0.800 0.800 CB 0.738 6 residues pruned to eliminate duplicates Z: 8 8.718 2.059 0.052 0.736 0.857 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 9 8.214 2.027 0.151 0.585 0.875 0.625 CB 1.311 Z: 11 6.901 1.837 0.447 0.489 0.900 0.500 CB 0.923 Z: 8 9.542 1.905 1.108 0.784 0.714 0.571 CB 0.979 7 residues pruned to eliminate duplicates Z: 15 17.137 2.298 0.496 0.797 0.786 0.357 CB 1.307 16 residues pruned to eliminate duplicates Z: 10 6.023 1.555 0.466 0.451 0.778 0.556 N 1.191 10 residues pruned to eliminate duplicates Z: 7 5.489 1.561 0.711 0.586 0.833 0.833 N 0.927 Z: 11 12.341 1.923 0.511 0.825 0.800 0.800 CB 1.267 Z: 8 4.771 1.940 -0.184 0.514 0.857 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 6 2.641 1.816 0.558 0.487 0.400 0.400 N 1.057 Z: 14 17.775 2.107 0.520 0.882 0.923 0.769 CB 1.206 13 residues pruned to eliminate duplicates Z: 6 8.512 1.952 -0.040 0.757 1.000 0.800 N 1.617 Z: 6 3.413 1.844 0.382 0.428 0.600 0.400 CB 1.076 Z: 7 9.981 1.655 0.471 0.835 1.000 0.833 N 1.254 6 residues pruned to eliminate duplicates Z: 8 4.287 1.927 0.259 0.344 0.857 0.429 CB 0.924 Z: 14 9.467 1.888 0.279 0.480 0.846 0.538 CB 1.311 Z: 7 6.510 1.831 0.043 0.779 1.000 0.667 O 1.088 7 residues pruned to eliminate duplicates Z: 13 5.021 1.394 0.590 0.433 0.833 0.417 CB 0.842 Z: 10 5.998 1.792 0.686 0.430 0.667 0.444 CB 1.067 Z: 9 7.895 1.939 0.015 0.822 0.875 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 7 4.064 1.525 0.476 0.222 0.833 0.500 CB 1.226 Z: 6 3.551 1.640 0.214 0.298 0.800 0.600 CB 1.249 Z: 6 8.173 2.011 0.031 0.686 1.000 0.400 N 1.487 6 residues pruned to eliminate duplicates Z: 8 8.255 1.762 0.349 0.878 1.000 0.857 CB 0.953 6 residues pruned to eliminate duplicates Z: 15 7.083 1.789 0.292 0.690 0.929 0.429 CB 0.741 16 residues pruned to eliminate duplicates Z: 7 10.585 1.837 0.602 0.718 0.833 0.500 N 1.446 7 residues pruned to eliminate duplicates Z: 10 2.778 1.759 -0.028 0.433 0.778 0.444 CB 0.747 9 residues pruned to eliminate duplicates Z: 7 5.565 1.937 0.233 0.547 0.833 0.667 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 10.462 2.162 0.015 0.798 1.000 0.800 CB 1.643 Z: 6 5.546 1.723 0.726 0.379 1.000 0.600 CB 0.948 Z: 11 8.607 1.835 0.618 0.329 0.700 0.500 CA 1.580 Z: 11 3.740 1.746 0.567 0.538 0.800 0.500 N 0.521 Z: 7 4.812 1.894 -0.088 0.570 1.000 0.667 CB 1.063 Z: 21 23.571 2.096 0.490 0.777 0.800 0.600 CB 1.651 21 residues pruned to eliminate duplicates Z: 6 5.450 1.399 0.960 0.491 0.800 0.800 C 1.121 Z: 6 3.665 1.494 1.272 0.542 0.800 0.400 CB 0.579 Z: 13 8.282 1.844 0.911 0.547 0.667 0.417 CB 0.972 13 residues pruned to eliminate duplicates Z: 12 7.326 1.979 0.018 0.631 0.909 0.727 CB 1.066 11 residues pruned to eliminate duplicates Z: 13 9.813 1.692 0.963 0.385 0.833 0.333 CB 1.156 9 residues pruned to eliminate duplicates Z: 6 3.164 1.220 0.723 0.443 0.800 0.600 CA 0.892 Z: 7 2.538 1.249 0.121 0.433 0.833 0.500 CB 0.952 6 1.413 1.332 0.518 0.426 0.800 0.600 CB 0.422 ? Z: 25 23.306 2.031 0.752 0.783 0.958 0.708 CB 1.087 16 residues pruned to eliminate duplicates Z: 6 2.133 1.261 0.479 0.689 0.800 0.800 CB 0.538 Z: 22 10.816 2.066 0.439 0.372 0.714 0.333 CB 1.274 22 residues pruned to eliminate duplicates 6 1.663 1.332 0.334 0.313 0.800 0.800 N 0.643 ? Z: 7 7.613 1.707 0.266 0.682 1.000 0.500 N 1.216 7 residues pruned to eliminate duplicates Z: 6 3.892 1.707 0.770 0.484 0.800 0.400 CB 0.732 Z: 6 3.397 1.789 -0.216 0.515 0.800 0.800 N 1.335 Z: 7 3.101 1.311 0.390 0.243 0.833 0.500 CB 1.122 Z: 10 6.800 1.917 0.402 0.740 1.000 0.667 CB 0.680 7 residues pruned to eliminate duplicates Z: 7 2.613 1.373 0.327 0.390 0.667 0.333 CB 0.987 Z: 9 3.449 1.484 0.483 0.248 0.750 0.375 N 0.988 Z: 6 7.851 1.542 0.368 0.810 1.000 0.800 CA 1.270 6 residues pruned to eliminate duplicates Z: 7 3.299 1.413 0.045 0.502 0.833 0.667 CB 1.092 Z: 10 11.672 1.896 0.294 0.831 1.000 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 8 2.951 1.446 0.596 0.245 0.714 0.286 CB 0.908 Z: 8 4.196 1.429 0.341 0.596 0.714 0.571 CB 1.057 Z: 7 2.984 1.462 0.140 0.245 0.833 0.500 CB 1.177 Z: 6 3.753 1.397 0.184 0.452 1.000 0.400 N 1.066 Z: 7 2.347 1.572 -0.071 0.225 0.833 0.167 CB 1.085 Z: 8 7.855 1.782 0.700 0.495 1.000 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 8 4.030 1.896 0.078 0.476 0.714 0.286 CB 1.069 Z: 6 2.665 1.445 0.149 0.375 0.800 0.600 CB 1.026 Z: 8 6.979 1.744 0.235 0.355 1.000 0.714 CB 1.432 Z: 7 3.572 1.560 0.509 0.274 0.667 0.500 CB 1.200 Z: 6 2.747 1.514 0.184 0.492 0.800 0.400 C 0.864 Z: 8 2.924 1.760 -0.100 0.539 0.714 0.571 CB 0.940 8 residues pruned to eliminate duplicates 6 1.943 1.476 0.007 0.456 0.800 0.600 CB 0.764 ? Z: 6 2.084 1.733 -0.202 0.146 0.800 0.400 CB 1.303 7 residues pruned to eliminate duplicates Z: 6 3.613 1.343 0.390 0.699 0.800 0.600 N 0.902 Z: 8 4.427 1.893 0.523 0.218 0.714 0.429 N 1.131 8 residues pruned to eliminate duplicates Z: 11 5.501 1.576 1.031 0.254 0.600 0.400 CB 1.202 Z: 6 3.384 1.314 0.429 0.403 0.800 0.400 CB 1.116 Z: 6 4.189 1.496 0.503 0.615 0.600 0.600 CB 1.245 Using tripeptides from previous cycle as seeds Z: 11 4.150 1.742 0.102 0.261 0.800 0.500 CB 1.123 Z: 8 6.830 1.563 0.536 0.368 1.000 0.429 CB 1.239 Z: 7 3.247 1.579 0.540 0.323 0.667 0.333 CB 0.993 Z: 9 4.035 1.610 0.330 0.491 0.500 0.250 CB 1.345 Z: 6 4.149 1.545 0.694 0.319 0.800 0.400 N 1.082 Z: 6 2.536 1.444 0.084 0.271 0.800 0.400 CB 1.175 Z: 6 4.536 1.460 0.346 0.452 1.000 0.600 N 1.084 6 residues pruned to eliminate duplicates Z: 8 4.109 1.706 0.102 0.336 0.714 0.571 CA 1.383 4 residues pruned to eliminate duplicates Z: 6 7.053 1.517 0.630 0.634 1.000 0.600 N 1.125 Z: 6 6.463 1.476 0.685 0.731 1.000 0.400 N 0.944 6 residues pruned to eliminate duplicates Z: 7 3.327 1.322 0.357 0.399 1.000 0.500 N 0.842 Z: 6 7.492 1.906 0.132 0.800 1.000 0.800 N 1.195 6 residues pruned to eliminate duplicates Z: 7 7.138 1.913 0.160 0.564 0.833 0.500 N 1.480 7 residues pruned to eliminate duplicates Z: 8 9.218 1.876 0.254 0.642 0.857 0.571 CB 1.514 8 residues pruned to eliminate duplicates Z: 6 9.900 2.114 0.138 0.730 1.000 0.600 N 1.495 6 residues pruned to eliminate duplicates Z: 6 10.967 2.092 0.207 0.798 1.000 1.000 N 1.496 7 residues pruned to eliminate duplicates Z: 6 8.013 2.001 0.192 0.633 0.800 0.600 N 1.657 6 residues pruned to eliminate duplicates Z: 7 2.885 1.536 0.506 0.354 0.667 0.500 CB 0.894 Z: 6 11.278 2.034 0.731 0.725 0.800 0.800 N 1.461 5 residues pruned to eliminate duplicates Z: 6 11.239 2.036 0.622 0.706 0.800 0.800 N 1.577 6 residues pruned to eliminate duplicates Z: 6 7.679 1.984 0.733 0.706 0.600 0.600 N 1.381 6 residues pruned to eliminate duplicates Z: 8 9.064 1.772 0.592 0.504 1.000 0.571 N 1.209 8 residues pruned to eliminate duplicates Z: 6 4.887 1.626 0.366 0.352 1.000 0.200 CB 1.155 Z: 17 24.762 2.117 0.614 0.875 0.938 0.438 CB 1.406 17 residues pruned to eliminate duplicates Z: 19 24.708 2.101 0.479 0.836 1.000 0.778 CB 1.403 19 residues pruned to eliminate duplicates Z: 16 16.523 2.144 0.470 0.571 0.800 0.467 N 1.580 16 residues pruned to eliminate duplicates Z: 13 12.576 2.019 0.289 0.534 0.917 0.500 N 1.472 13 residues pruned to eliminate duplicates Z: 27 32.336 2.227 0.532 0.738 0.923 0.692 CB 1.627 28 residues pruned to eliminate duplicates Z: 11 24.394 2.221 0.988 0.806 0.900 0.700 CB 1.487 11 residues pruned to eliminate duplicates Z: 14 13.810 2.242 0.462 0.465 0.769 0.385 N 1.574 14 residues pruned to eliminate duplicates Z: 14 10.390 1.994 0.587 0.549 0.769 0.385 N 1.129 14 residues pruned to eliminate duplicates Z: 19 20.178 2.105 0.668 0.546 0.833 0.556 CB 1.553 19 residues pruned to eliminate duplicates Z: 20 24.478 2.164 0.574 0.690 0.842 0.684 CB 1.645 16 residues pruned to eliminate duplicates Z: 22 28.234 2.176 0.388 0.817 0.905 0.810 CB 1.713 22 residues pruned to eliminate duplicates Z: 22 22.052 2.097 0.542 0.536 0.905 0.571 CB 1.588 22 residues pruned to eliminate duplicates Z: 16 35.393 2.401 0.872 0.728 0.933 0.800 CB 1.773 20 residues pruned to eliminate duplicates Z: 21 36.073 2.234 0.636 0.857 0.950 0.750 N 1.712 20 residues pruned to eliminate duplicates Z: 20 33.659 2.260 0.480 0.855 1.000 0.895 CB 1.703 20 residues pruned to eliminate duplicates Z: 16 24.128 2.413 0.400 0.723 0.867 0.800 CB 1.740 16 residues pruned to eliminate duplicates Z: 12 15.717 2.070 0.748 0.452 0.909 0.545 CB 1.512 12 residues pruned to eliminate duplicates Z: 16 15.524 2.114 0.534 0.650 0.800 0.733 N 1.343 16 residues pruned to eliminate duplicates Z: 19 22.862 2.236 0.436 0.711 0.889 0.611 CB 1.559 19 residues pruned to eliminate duplicates Z: 15 19.063 2.273 0.448 0.717 0.786 0.571 N 1.620 15 residues pruned to eliminate duplicates Z: 13 15.905 2.058 0.668 0.720 0.833 0.500 N 1.316 13 residues pruned to eliminate duplicates Z: 8 9.799 1.912 0.410 0.571 0.857 0.571 N 1.496 7 residues pruned to eliminate duplicates Z: 6 14.426 2.254 0.437 0.855 1.000 1.000 N 1.470 6 residues pruned to eliminate duplicates Z: 7 17.095 2.074 0.623 0.822 1.000 0.833 N 1.568 7 residues pruned to eliminate duplicates Z: 7 11.611 1.995 0.427 0.832 1.000 0.833 N 1.250 7 residues pruned to eliminate duplicates Z: 9 9.169 1.960 0.312 0.620 0.875 0.500 N 1.287 9 residues pruned to eliminate duplicates Z: 11 8.859 1.888 0.326 0.525 0.800 0.300 CB 1.365 10 residues pruned to eliminate duplicates Z: 10 9.087 1.903 0.100 0.852 0.889 0.778 CB 1.204 Z: 10 10.146 1.825 0.634 0.830 1.000 0.667 CB 0.853 10 residues pruned to eliminate duplicates Z: 6 10.927 2.309 0.502 0.829 1.000 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 7.496 2.230 0.548 0.657 0.857 0.714 CB 0.827 8 residues pruned to eliminate duplicates Z: 7 8.368 2.260 0.403 0.856 0.833 0.833 CB 0.953 7 residues pruned to eliminate duplicates Z: 10 2.972 1.343 0.659 0.318 0.556 0.222 CB 0.978 5 residues pruned to eliminate duplicates Z: 6 4.174 1.962 0.182 0.771 0.800 0.800 CB 0.792 14 residues pruned to eliminate duplicates Z: 8 7.553 1.706 0.177 0.851 1.000 0.714 CB 1.053 6 residues pruned to eliminate duplicates Z: 10 10.492 1.744 1.171 0.724 0.667 0.556 N 1.132 10 residues pruned to eliminate duplicates Z: 14 13.671 1.938 0.921 0.448 0.769 0.538 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 13.778 1.852 1.063 0.655 0.778 0.778 CB 1.338 10 residues pruned to eliminate duplicates Z: 9 10.507 1.870 0.643 0.746 0.750 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 8.438 1.661 0.790 0.527 0.875 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 8 5.928 1.680 0.571 0.245 1.000 0.429 CB 1.139 Z: 6 11.784 1.803 0.702 0.715 1.000 0.600 CB 1.413 8 residues pruned to eliminate duplicates Z: 11 12.847 1.842 0.345 0.872 1.000 0.800 CB 1.195 17 residues pruned to eliminate duplicates Z: 12 10.175 1.688 0.752 0.658 0.818 0.545 CB 1.095 21 residues pruned to eliminate duplicates Z: 11 16.813 2.071 0.634 0.722 1.000 0.500 CB 1.286 Z: 6 10.846 2.216 0.729 0.709 1.000 0.800 CB 1.047 17 residues pruned to eliminate duplicates Z: 12 9.958 1.968 0.824 0.509 0.727 0.364 CB 1.140 12 residues pruned to eliminate duplicates Z: 12 11.126 1.969 0.689 0.662 0.909 0.545 CB 0.955 11 residues pruned to eliminate duplicates Z: 12 12.202 2.075 0.299 0.793 0.909 0.636 CB 1.161 13 residues pruned to eliminate duplicates Z: 11 13.310 1.968 0.481 0.848 0.800 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 13 13.741 2.095 0.292 0.693 0.917 0.500 CB 1.339 13 residues pruned to eliminate duplicates Z: 14 12.437 2.000 0.450 0.648 0.846 0.462 CB 1.224 13 residues pruned to eliminate duplicates Z: 13 17.982 2.018 0.699 0.835 1.000 0.667 CB 1.133 13 residues pruned to eliminate duplicates Z: 13 17.347 2.054 0.863 0.830 0.833 0.667 CB 1.180 13 residues pruned to eliminate duplicates Z: 9 5.401 2.158 0.637 0.411 0.625 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 9.185 2.074 0.386 0.632 0.700 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 12 8.508 2.116 0.540 0.680 0.636 0.455 N 1.048 12 residues pruned to eliminate duplicates Z: 11 7.283 1.974 0.501 0.698 0.700 0.400 N 0.927 11 residues pruned to eliminate duplicates Z: 14 9.210 1.947 0.487 0.459 0.692 0.385 CB 1.329 14 residues pruned to eliminate duplicates Z: 16 10.890 1.869 0.593 0.557 0.800 0.333 CB 1.117 18 residues pruned to eliminate duplicates Z: 10 17.202 2.241 0.366 0.767 1.000 0.778 N 1.478 10 residues pruned to eliminate duplicates Z: 9 16.146 2.369 0.335 0.677 0.875 0.500 N 1.753 9 residues pruned to eliminate duplicates Z: 10 8.948 2.195 0.452 0.429 0.778 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 9 24.144 2.367 0.771 0.748 1.000 0.875 N 1.632 9 residues pruned to eliminate duplicates Z: 10 18.731 2.108 0.618 0.710 1.000 0.778 CB 1.512 10 residues pruned to eliminate duplicates Z: 10 21.032 2.204 0.750 0.737 0.889 0.556 N 1.653 9 residues pruned to eliminate duplicates Z: 9 23.006 2.125 0.911 0.750 1.000 0.750 N 1.603 9 residues pruned to eliminate duplicates Z: 9 25.230 2.411 0.813 0.775 0.875 0.500 N 1.829 10 residues pruned to eliminate duplicates Z: 10 11.973 1.841 0.269 0.807 1.000 0.667 O 1.307 10 residues pruned to eliminate duplicates Z: 9 5.480 1.947 0.420 0.605 0.500 0.250 CB 1.268 9 residues pruned to eliminate duplicates Z: 9 5.878 1.791 0.272 0.465 0.875 0.250 CB 1.080 9 residues pruned to eliminate duplicates Z: 11 6.297 1.748 0.467 0.426 0.900 0.600 CB 0.931 11 residues pruned to eliminate duplicates Z: 9 9.212 2.096 0.257 0.592 0.875 0.750 CB 1.295 9 residues pruned to eliminate duplicates Z: 11 12.223 1.742 0.443 0.759 1.000 0.600 N 1.221 11 residues pruned to eliminate duplicates Z: 13 8.845 1.664 0.255 0.738 0.917 0.667 CB 1.077 13 residues pruned to eliminate duplicates Z: 8 3.724 1.720 0.577 0.429 0.714 0.429 N 0.782 6 residues pruned to eliminate duplicates Z: 12 10.250 1.758 0.395 0.824 0.818 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 12.342 1.747 0.524 0.824 0.909 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 13 19.580 2.123 0.790 0.823 0.833 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 9 21.073 2.419 0.519 0.747 1.000 1.000 CB 1.625 9 residues pruned to eliminate duplicates Z: 12 12.084 2.180 0.545 0.660 0.727 0.455 CB 1.282 12 residues pruned to eliminate duplicates Z: 14 18.572 2.297 0.444 0.686 0.846 0.462 N 1.547 14 residues pruned to eliminate duplicates Z: 15 9.720 2.239 0.273 0.642 0.571 0.357 CB 1.397 15 residues pruned to eliminate duplicates Z: 14 11.704 2.113 0.502 0.542 0.769 0.538 CB 1.275 14 residues pruned to eliminate duplicates Z: 13 18.108 2.334 0.465 0.759 0.750 0.583 N 1.619 13 residues pruned to eliminate duplicates Z: 12 27.020 2.480 0.557 0.780 0.909 0.727 N 1.813 12 residues pruned to eliminate duplicates Z: 18 21.723 2.207 0.447 0.766 0.882 0.529 CB 1.477 18 residues pruned to eliminate duplicates Z: 13 9.545 2.012 0.654 0.464 0.667 0.250 CB 1.289 13 residues pruned to eliminate duplicates Z: 14 11.988 2.109 0.261 0.536 0.846 0.615 N 1.426 14 residues pruned to eliminate duplicates Z: 24 24.815 2.076 0.498 0.866 0.913 0.609 CB 1.335 25 residues pruned to eliminate duplicates Z: 15 9.042 1.745 0.580 0.777 0.929 0.786 CB 0.739 15 residues pruned to eliminate duplicates Z: 21 26.500 2.169 0.868 0.817 0.800 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 7 12.474 1.534 0.887 0.854 1.000 0.667 CA 1.299 7 residues pruned to eliminate duplicates Z: 22 18.140 2.063 0.721 0.609 0.810 0.476 CB 1.242 22 residues pruned to eliminate duplicates Z: 9 15.562 1.870 1.240 0.558 1.000 1.000 CB 1.242 Z: 6 7.134 1.473 0.507 0.776 1.000 0.400 N 1.127 6 residues pruned to eliminate duplicates Z: 20 9.154 1.775 0.656 0.411 0.789 0.421 CB 0.993 20 residues pruned to eliminate duplicates 7 1.612 1.439 0.291 0.095 0.667 0.167 CB 0.892 ? 212 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 7 E: 7 F: 7 G: 6 H: 6 I: 6 J: 6 K: 7 L: 7 M: 31 N: 8 O: 15 P: 17 Q: 15 R: 9 S: 12 T: 11 U: 14 CC for partial structure against native data = 13.10 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.586, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.700, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3440 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 22.520 2.201 0.366 0.821 0.850 0.750 CB 1.491 B: 9 10.861 2.053 0.222 0.757 0.875 0.875 CB 1.392 C: 18 27.399 2.402 0.315 0.833 0.941 0.588 CB 1.676 17 residues pruned to eliminate duplicates D: 10 9.651 1.923 0.258 0.610 1.000 0.556 N 1.198 9 residues pruned to eliminate duplicates E: 8 24.748 2.439 0.590 0.824 1.000 1.000 CB 1.822 F: 18 18.649 2.098 0.304 0.787 0.824 0.471 CB 1.560 18 residues pruned to eliminate duplicates G: 17 24.589 2.402 0.295 0.806 0.875 0.562 CB 1.729 17 residues pruned to eliminate duplicates H: 16 29.488 2.336 0.423 0.855 0.933 0.733 N 1.811 16 residues pruned to eliminate duplicates I: 14 23.330 2.445 0.184 0.848 0.923 0.846 CB 1.797 14 residues pruned to eliminate duplicates J: 6 5.712 2.218 0.055 0.595 0.800 0.600 CB 1.247 K: 20 32.240 2.302 0.501 0.755 0.947 0.579 N 1.801 22 residues pruned to eliminate duplicates L: 22 25.716 2.192 0.717 0.763 0.810 0.619 CB 1.458 20 residues pruned to eliminate duplicates M: 10 9.799 1.905 0.645 0.695 0.889 0.556 CB 0.981 N: 7 5.143 1.994 0.180 0.432 0.667 0.667 CB 1.437 7 residues pruned to eliminate duplicates O: 11 12.990 1.939 0.454 0.830 0.900 0.500 O 1.217 P: 17 31.465 2.298 0.606 0.853 0.938 0.812 CB 1.680 20 residues pruned to eliminate duplicates Q: 11 16.056 2.041 0.527 0.747 0.900 0.500 N 1.452 11 residues pruned to eliminate duplicates R: 20 27.778 2.129 0.824 0.839 0.947 0.632 CB 1.294 20 residues pruned to eliminate duplicates S: 10 10.929 2.051 0.672 0.724 0.889 0.667 CB 0.976 9 residues pruned to eliminate duplicates T: 8 6.706 2.080 0.570 0.782 0.714 0.571 CB 0.847 U: 7 4.184 1.424 0.745 0.400 0.833 0.500 CB 0.916 V: 6 4.909 1.832 0.287 0.375 0.800 0.600 CB 1.330 W: 7 10.355 1.950 0.720 0.677 0.833 0.833 CB 1.284 X: 8 5.119 1.877 0.345 0.744 0.857 0.857 CB 0.718 Y: 7 10.706 1.933 0.381 0.723 1.000 0.667 N 1.339 Z: 21 34.649 2.293 0.468 0.830 0.950 0.700 CB 1.821 20 residues pruned to eliminate duplicates Z: 8 8.168 2.007 0.590 0.824 0.857 0.714 CB 0.852 8 residues pruned to eliminate duplicates Z: 9 5.552 1.975 0.970 0.262 0.500 0.375 CB 1.325 Z: 21 22.191 2.083 0.432 0.847 0.900 0.800 CB 1.373 21 residues pruned to eliminate duplicates Z: 11 13.869 2.031 0.383 0.715 0.900 0.700 CB 1.428 12 residues pruned to eliminate duplicates Z: 6 5.855 1.819 -0.220 0.850 1.000 0.800 N 1.367 6 residues pruned to eliminate duplicates Z: 6 11.267 2.127 -0.036 0.810 1.000 1.000 N 1.877 6 residues pruned to eliminate duplicates Z: 7 8.445 2.048 0.697 0.616 0.667 0.667 CB 1.333 6 residues pruned to eliminate duplicates Z: 6 2.931 1.846 0.139 0.756 1.000 0.800 CB 0.496 Z: 14 13.390 1.927 0.643 0.708 0.846 0.538 CB 1.148 Z: 7 9.326 2.214 0.710 0.756 1.000 0.667 CB 0.801 7 residues pruned to eliminate duplicates Z: 7 14.557 2.075 0.540 0.838 1.000 0.833 N 1.391 Z: 13 18.973 2.097 1.080 0.833 1.000 0.667 CB 0.942 14 residues pruned to eliminate duplicates Z: 14 6.953 2.009 0.400 0.809 0.923 0.692 CB 0.568 Z: 12 8.074 1.808 0.475 0.433 0.818 0.636 CB 1.196 Z: 8 4.985 2.354 0.010 0.821 1.000 0.714 CB 0.600 Z: 19 25.326 2.124 0.794 0.839 0.889 0.556 CB 1.316 34 residues pruned to eliminate duplicates Z: 8 4.889 1.495 0.577 0.723 0.857 0.714 CB 0.747 Z: 9 6.798 1.999 0.169 0.411 0.875 0.625 CB 1.289 6 residues pruned to eliminate duplicates Z: 7 5.227 1.700 0.458 0.244 0.833 0.500 O 1.388 Z: 7 11.884 1.847 0.532 0.837 1.000 0.667 CB 1.283 Z: 8 3.870 1.868 0.358 0.326 0.714 0.429 CB 0.978 Z: 10 7.705 2.055 0.859 0.693 0.667 0.333 CB 0.845 10 residues pruned to eliminate duplicates Z: 18 32.174 2.333 0.477 0.836 1.000 0.706 CB 1.694 18 residues pruned to eliminate duplicates Z: 7 6.002 1.930 0.358 0.887 1.000 0.833 CB 0.674 Z: 9 11.943 2.126 0.295 0.754 0.750 0.500 CB 1.630 9 residues pruned to eliminate duplicates Z: 8 7.846 1.858 0.294 0.675 0.857 0.429 CB 1.225 7 residues pruned to eliminate duplicates Z: 8 9.183 1.923 0.363 0.468 0.857 0.571 CB 1.597 8 residues pruned to eliminate duplicates Z: 6 15.498 2.109 0.685 0.864 1.000 0.800 N 1.430 6 residues pruned to eliminate duplicates Z: 10 3.886 1.572 0.280 0.292 0.778 0.333 N 1.045 Z: 14 14.978 2.128 0.496 0.789 1.000 0.846 CB 1.012 10 residues pruned to eliminate duplicates Z: 11 3.874 1.688 0.020 0.242 0.800 0.400 CB 1.200 Z: 20 32.485 2.300 0.412 0.862 0.947 0.895 CB 1.780 20 residues pruned to eliminate duplicates Z: 12 14.728 2.034 0.694 0.841 0.818 0.455 N 1.175 12 residues pruned to eliminate duplicates Z: 6 9.513 2.018 0.490 0.841 1.000 1.000 N 1.055 Z: 9 4.219 1.631 0.051 0.583 0.875 0.500 CB 0.918 Z: 6 4.339 1.904 0.221 0.650 0.600 0.600 CB 1.209 7 residues pruned to eliminate duplicates Z: 12 4.857 1.752 0.480 0.208 0.727 0.455 N 1.097 Z: 8 9.132 1.832 0.501 0.726 1.000 0.571 CB 1.024 8 residues pruned to eliminate duplicates Z: 8 6.416 2.076 0.331 0.494 0.857 0.714 N 1.031 Z: 12 10.771 2.142 0.391 0.827 1.000 0.727 CB 0.821 12 residues pruned to eliminate duplicates Z: 6 2.779 1.932 0.240 0.305 0.600 0.600 CB 1.074 Z: 13 8.540 1.829 0.428 0.686 0.917 0.417 CB 0.868 7 residues pruned to eliminate duplicates Z: 16 4.071 1.624 0.589 0.151 0.533 0.267 CB 1.174 16 residues pruned to eliminate duplicates Z: 7 4.257 1.903 0.170 0.281 0.667 0.500 CB 1.500 Z: 7 4.038 1.677 -0.056 0.735 0.833 0.667 CB 1.012 6 residues pruned to eliminate duplicates Z: 8 7.088 1.527 1.201 0.635 0.714 0.714 O 0.983 Z: 10 14.056 2.003 0.571 0.808 0.889 0.333 CB 1.280 10 residues pruned to eliminate duplicates Z: 10 7.378 1.763 0.533 0.431 0.778 0.556 CB 1.256 Z: 11 8.477 2.057 0.145 0.530 0.800 0.300 CB 1.380 11 residues pruned to eliminate duplicates Z: 7 4.687 1.793 0.407 0.511 0.833 0.667 CB 0.901 Z: 11 4.265 1.571 0.208 0.274 0.900 0.200 CB 1.020 Z: 9 6.490 1.823 0.318 0.603 0.750 0.750 CB 1.154 Z: 8 8.602 2.340 0.910 0.832 0.857 0.714 CB 0.637 Z: 8 7.139 2.240 0.399 0.845 0.857 0.857 CB 0.747 7 residues pruned to eliminate duplicates Z: 7 5.489 2.039 -0.063 0.429 1.000 0.667 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 10.808 2.040 0.524 0.704 0.800 0.800 CB 1.615 6 residues pruned to eliminate duplicates Z: 14 15.928 2.076 0.550 0.838 1.000 0.769 CB 1.026 14 residues pruned to eliminate duplicates Z: 10 12.334 1.874 0.763 0.764 0.778 0.778 CB 1.266 8 residues pruned to eliminate duplicates Z: 21 15.589 1.997 0.671 0.840 0.800 0.500 CB 0.975 21 residues pruned to eliminate duplicates Z: 6 3.490 1.937 -0.151 0.829 1.000 0.800 CB 0.714 6 residues pruned to eliminate duplicates Z: 6 4.572 2.165 0.157 0.785 1.000 0.800 CB 0.635 Z: 9 8.533 1.760 0.050 0.663 1.000 0.625 CB 1.404 9 residues pruned to eliminate duplicates Z: 6 5.634 1.769 0.257 0.464 0.800 0.400 CA 1.469 Z: 16 7.651 1.794 0.347 0.645 0.800 0.533 CB 0.893 Z: 13 8.974 2.050 0.567 0.896 0.833 0.750 CB 0.693 Z: 7 6.954 2.097 0.707 0.299 0.833 0.500 CB 1.191 Z: 6 5.608 1.566 0.805 0.527 1.000 0.200 CB 0.864 6 residues pruned to eliminate duplicates Z: 6 3.100 1.822 -0.067 0.418 0.600 0.600 O 1.480 6 residues pruned to eliminate duplicates Z: 10 13.902 1.907 0.813 0.669 1.000 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 12 3.270 1.504 0.254 0.315 0.818 0.455 CB 0.784 Z: 8 7.244 1.789 0.910 0.320 0.714 0.429 CB 1.368 Z: 9 8.638 1.675 0.791 0.754 1.000 0.875 CB 0.812 8 residues pruned to eliminate duplicates Z: 10 5.622 1.349 0.610 0.410 0.778 0.556 C 1.219 Z: 9 5.248 1.722 1.062 0.765 0.625 0.500 CB 0.661 9 residues pruned to eliminate duplicates Z: 11 5.537 1.908 0.391 0.254 0.700 0.300 CB 1.250 11 residues pruned to eliminate duplicates Z: 8 6.523 1.537 0.123 0.596 1.000 0.857 CB 1.303 Z: 9 7.021 2.184 0.087 0.836 0.875 0.750 CB 0.895 8 residues pruned to eliminate duplicates Z: 11 2.474 1.569 0.224 0.215 0.600 0.300 CB 0.950 Z: 8 7.890 1.918 0.560 0.313 0.857 0.429 CB 1.430 8 residues pruned to eliminate duplicates Z: 10 2.258 1.823 0.109 0.289 0.556 0.444 CB 0.850 Z: 9 6.292 1.923 0.049 0.566 0.875 0.500 N 1.182 19 residues pruned to eliminate duplicates Z: 6 13.119 2.120 0.379 0.783 1.000 0.600 N 1.564 6 residues pruned to eliminate duplicates Z: 10 8.756 2.042 0.273 0.563 0.889 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 5.649 1.315 0.557 0.675 1.000 0.600 N 1.051 Z: 6 3.572 1.389 0.557 0.595 0.800 0.400 CB 0.843 Z: 14 7.311 1.982 0.826 0.455 0.692 0.308 CB 0.848 21 residues pruned to eliminate duplicates Z: 7 3.135 1.977 -0.112 0.234 0.833 0.500 CB 1.192 17 residues pruned to eliminate duplicates Z: 19 28.764 2.295 0.469 0.823 0.889 0.722 CB 1.710 19 residues pruned to eliminate duplicates Z: 13 8.475 2.043 0.643 0.282 0.667 0.500 CB 1.398 Z: 6 2.645 1.617 0.136 0.547 0.800 0.800 O 0.768 Z: 7 3.712 1.566 0.499 0.220 0.833 0.500 N 1.076 Z: 9 3.872 1.601 0.565 0.297 0.750 0.625 CB 0.914 Z: 7 11.925 2.142 0.128 0.851 1.000 0.833 CB 1.492 Z: 6 4.070 1.340 0.404 0.629 0.800 0.800 CB 1.070 6 residues pruned to eliminate duplicates 8 1.966 1.475 0.340 0.257 0.571 0.286 N 0.869 ? Z: 9 2.523 1.312 1.011 0.099 0.625 0.375 N 0.902 Z: 9 7.277 2.143 -0.046 0.684 0.875 0.875 CB 1.215 8 residues pruned to eliminate duplicates Z: 7 2.505 1.452 0.937 0.083 0.667 0.333 CB 0.935 Z: 7 2.603 1.939 0.156 0.833 1.000 0.500 CB 0.356 7 residues pruned to eliminate duplicates Z: 6 2.997 1.326 0.511 0.404 0.800 0.600 N 0.925 Z: 8 5.880 2.294 0.224 0.819 1.000 0.714 CB 0.600 8 residues pruned to eliminate duplicates Z: 7 3.693 1.484 0.234 0.485 0.833 0.333 N 1.003 Z: 9 4.165 1.823 0.451 0.475 0.750 0.250 CB 0.761 Z: 6 7.388 1.545 0.645 0.748 1.000 1.000 CB 1.042 6 residues pruned to eliminate duplicates Z: 14 4.009 1.787 0.227 0.329 0.615 0.385 CB 0.994 Z: 7 3.812 1.413 0.435 0.362 0.833 0.500 CA 1.069 8 1.542 1.106 0.139 0.248 0.857 0.714 CB 0.721 ? Z: 8 2.613 1.466 0.422 0.222 0.571 0.571 CB 1.149 Z: 11 10.462 1.721 1.135 0.567 0.800 0.700 N 1.055 11 residues pruned to eliminate duplicates Z: 6 2.118 1.224 0.351 0.396 1.000 0.200 N 0.639 Z: 10 6.332 2.048 0.302 0.740 1.000 0.556 CB 0.639 10 residues pruned to eliminate duplicates Z: 10 2.642 1.436 0.049 0.363 0.778 0.222 CB 0.870 7 residues pruned to eliminate duplicates Z: 6 3.132 1.574 0.291 0.665 0.800 0.400 CB 0.739 Z: 6 5.593 1.665 0.179 0.681 1.000 0.400 CB 1.079 Z: 10 6.647 1.951 0.148 0.470 0.778 0.667 CB 1.311 13 residues pruned to eliminate duplicates Z: 6 3.105 1.443 0.269 0.557 0.800 0.600 CB 0.896 Z: 15 8.792 1.673 0.552 0.385 0.857 0.571 CB 1.193 6 residues pruned to eliminate duplicates Z: 13 4.620 1.767 0.372 0.731 0.667 0.417 CB 0.671 Z: 8 8.912 2.022 0.677 0.609 0.714 0.571 N 1.254 8 residues pruned to eliminate duplicates Z: 6 2.780 1.263 0.515 0.580 0.800 0.400 CB 0.752 Z: 8 3.075 1.566 0.078 0.318 0.714 0.571 C 1.178 Z: 7 4.392 1.569 0.955 0.244 0.667 0.667 N 1.178 Z: 6 2.551 1.128 0.437 0.295 1.000 0.400 O 0.885 Z: 12 11.468 1.825 0.537 0.579 0.818 0.455 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 5.341 1.650 0.234 0.471 0.889 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 6 5.360 2.167 -0.105 0.823 0.800 0.600 N 1.167 6 residues pruned to eliminate duplicates 6 1.569 1.195 0.455 0.419 0.600 0.200 CB 0.731 ? Z: 8 3.386 1.648 0.298 0.164 0.714 0.429 CB 1.261 Z: 9 9.748 1.988 0.241 0.450 0.875 0.625 CB 1.681 9 residues pruned to eliminate duplicates Z: 17 3.688 1.764 0.338 0.291 0.500 0.250 CB 0.987 9 residues pruned to eliminate duplicates 6 1.700 1.167 0.027 0.443 1.000 0.600 CB 0.672 ? Z: 13 5.168 1.617 0.361 0.232 0.750 0.417 C 1.235 Z: 7 8.421 1.686 0.954 0.430 1.000 0.500 N 1.122 Using tripeptides from previous cycle as seeds Z: 7 5.013 1.879 0.178 0.621 0.833 0.667 CB 0.989 Z: 8 6.090 1.734 0.494 0.471 1.000 0.429 CB 0.915 8 residues pruned to eliminate duplicates Z: 7 14.906 2.255 0.262 0.812 1.000 0.667 CB 1.629 8 residues pruned to eliminate duplicates Z: 7 5.477 1.822 0.375 0.289 0.833 0.500 CB 1.357 7 residues pruned to eliminate duplicates Z: 9 7.680 1.793 0.430 0.436 0.750 0.625 CB 1.508 10 residues pruned to eliminate duplicates Z: 7 11.424 2.208 -0.097 0.759 1.000 0.667 N 1.859 26 residues pruned to eliminate duplicates Z: 7 11.376 1.928 0.348 0.763 1.000 0.667 CB 1.415 6 residues pruned to eliminate duplicates Z: 8 12.547 1.895 0.636 0.682 0.857 0.571 CB 1.510 7 residues pruned to eliminate duplicates Z: 6 13.670 2.140 0.321 0.691 1.000 0.800 CA 1.815 6 residues pruned to eliminate duplicates Z: 8 5.340 1.539 0.143 0.692 0.857 0.714 CB 1.123 Z: 6 9.613 1.879 0.748 0.692 0.800 0.800 N 1.373 6 residues pruned to eliminate duplicates Z: 7 9.519 1.722 0.585 0.789 0.833 0.667 N 1.325 8 residues pruned to eliminate duplicates Z: 8 6.784 1.539 0.818 0.584 0.714 0.571 N 1.184 8 residues pruned to eliminate duplicates Z: 8 10.580 2.298 0.439 0.679 0.857 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 13 14.276 2.094 0.447 0.531 0.917 0.500 CB 1.438 13 residues pruned to eliminate duplicates Z: 6 4.928 2.328 0.215 0.641 0.800 0.600 CB 0.853 6 residues pruned to eliminate duplicates Z: 10 3.961 2.084 0.576 0.483 0.556 0.333 CB 0.736 10 residues pruned to eliminate duplicates Z: 7 5.491 2.124 0.426 0.656 0.833 0.500 CB 0.768 7 residues pruned to eliminate duplicates Z: 13 9.669 2.154 0.233 0.411 0.917 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 9 7.959 2.062 0.375 0.716 0.875 0.625 CB 0.933 9 residues pruned to eliminate duplicates Z: 14 9.670 2.082 0.458 0.675 0.846 0.385 CB 0.888 14 residues pruned to eliminate duplicates Z: 18 10.666 2.050 0.352 0.546 0.824 0.412 CB 1.084 18 residues pruned to eliminate duplicates Z: 10 14.773 1.924 0.259 0.822 1.000 0.778 N 1.538 10 residues pruned to eliminate duplicates Z: 11 4.204 2.079 0.820 0.052 0.800 0.200 CB 0.795 11 residues pruned to eliminate duplicates Z: 7 5.821 2.146 0.538 0.638 0.833 0.167 N 0.759 7 residues pruned to eliminate duplicates Z: 18 12.967 2.212 0.366 0.519 0.647 0.294 CB 1.580 18 residues pruned to eliminate duplicates Z: 11 8.956 1.931 0.922 0.419 0.700 0.300 N 1.187 11 residues pruned to eliminate duplicates Z: 16 19.131 2.231 0.636 0.562 0.800 0.533 N 1.592 16 residues pruned to eliminate duplicates Z: 11 14.352 2.245 1.061 0.577 0.600 0.600 CB 1.518 11 residues pruned to eliminate duplicates Z: 15 17.452 1.965 0.601 0.678 0.929 0.643 N 1.355 15 residues pruned to eliminate duplicates Z: 12 7.836 2.040 0.329 0.349 0.727 0.273 N 1.411 12 residues pruned to eliminate duplicates Z: 13 12.484 2.120 0.630 0.416 0.750 0.583 CB 1.519 13 residues pruned to eliminate duplicates Z: 15 24.730 2.310 0.669 0.839 0.857 0.643 CB 1.493 15 residues pruned to eliminate duplicates Z: 18 22.235 2.307 0.558 0.699 0.824 0.647 CB 1.520 18 residues pruned to eliminate duplicates Z: 15 31.824 2.451 0.681 0.785 0.929 0.857 N 1.731 15 residues pruned to eliminate duplicates Z: 9 12.222 2.279 0.332 0.735 0.875 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 13 14.312 2.203 0.450 0.613 0.833 0.667 N 1.395 13 residues pruned to eliminate duplicates Z: 16 24.314 2.387 0.397 0.704 0.933 0.733 CB 1.675 16 residues pruned to eliminate duplicates Z: 13 14.295 2.174 0.396 0.634 0.750 0.500 CB 1.598 13 residues pruned to eliminate duplicates Z: 11 19.380 2.135 0.436 0.710 1.000 0.700 N 1.653 11 residues pruned to eliminate duplicates Z: 20 23.584 2.245 0.428 0.680 0.842 0.632 CB 1.698 20 residues pruned to eliminate duplicates Z: 7 12.449 2.104 0.188 0.672 1.000 0.833 N 1.735 7 residues pruned to eliminate duplicates Z: 7 17.902 2.041 0.614 0.812 1.000 0.833 N 1.691 7 residues pruned to eliminate duplicates Z: 7 13.368 2.047 0.406 0.825 1.000 0.500 N 1.431 7 residues pruned to eliminate duplicates Z: 8 8.423 1.982 0.380 0.608 0.857 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 7 9.803 2.060 0.333 0.765 0.833 0.833 N 1.383 7 residues pruned to eliminate duplicates Z: 7 9.336 2.044 0.497 0.665 0.833 0.333 N 1.283 7 residues pruned to eliminate duplicates Z: 7 5.990 2.149 0.064 0.826 0.667 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 10.137 2.101 0.740 0.610 0.750 0.625 CB 1.177 16 residues pruned to eliminate duplicates Z: 6 9.948 2.428 0.379 0.810 1.000 0.600 CB 1.014 7 residues pruned to eliminate duplicates Z: 9 10.225 2.057 0.734 0.637 1.000 0.625 CB 0.891 9 residues pruned to eliminate duplicates Z: 9 9.770 2.069 0.601 0.700 1.000 0.625 CB 0.869 10 residues pruned to eliminate duplicates Z: 9 4.706 2.050 0.563 0.651 0.625 0.500 CB 0.722 9 residues pruned to eliminate duplicates Z: 11 3.337 1.845 0.552 0.197 0.500 0.100 CB 1.058 7 residues pruned to eliminate duplicates Z: 10 9.133 2.143 0.454 0.704 0.889 0.556 CB 0.913 10 residues pruned to eliminate duplicates Z: 10 5.370 2.115 0.390 0.561 0.667 0.333 N 0.861 10 residues pruned to eliminate duplicates Z: 9 2.330 1.697 0.511 0.184 0.375 0.250 CB 1.252 7 residues pruned to eliminate duplicates Z: 10 10.224 1.856 0.311 0.890 0.889 0.889 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 7.482 1.885 0.363 0.656 0.833 0.667 CB 1.234 7 residues pruned to eliminate duplicates Z: 7 4.519 1.997 0.193 0.552 0.667 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 5.269 2.119 0.095 0.687 0.800 0.800 CB 1.070 6 residues pruned to eliminate duplicates Z: 11 7.708 2.171 0.295 0.315 0.700 0.300 CB 1.520 11 residues pruned to eliminate duplicates Z: 9 8.851 2.295 0.409 0.290 0.750 0.375 CB 1.632 7 residues pruned to eliminate duplicates Z: 7 8.147 1.993 0.415 0.486 1.000 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 11 7.417 2.074 0.331 0.484 0.600 0.300 N 1.439 11 residues pruned to eliminate duplicates Z: 6 6.342 2.248 0.189 0.486 0.600 0.400 CB 1.793 6 residues pruned to eliminate duplicates Z: 9 3.487 1.734 0.740 0.195 0.500 0.250 CB 1.176 Z: 9 11.083 1.776 0.566 0.768 0.875 0.875 CB 1.270 26 residues pruned to eliminate duplicates Z: 8 15.674 1.911 0.659 0.728 1.000 0.429 CB 1.522 8 residues pruned to eliminate duplicates Z: 7 4.262 2.023 0.491 0.546 0.667 0.167 CB 0.827 7 residues pruned to eliminate duplicates Z: 7 3.768 1.977 0.878 0.288 0.667 0.500 CB 0.788 Z: 7 7.273 2.063 0.533 0.635 1.000 0.833 CB 0.827 14 residues pruned to eliminate duplicates Z: 16 14.758 1.926 0.714 0.722 0.800 0.467 CB 1.181 15 residues pruned to eliminate duplicates Z: 13 20.302 2.057 0.649 0.847 1.000 0.750 CB 1.282 11 residues pruned to eliminate duplicates Z: 13 19.659 2.084 0.578 0.859 1.000 0.750 CB 1.270 13 residues pruned to eliminate duplicates Z: 14 11.969 2.001 0.617 0.637 0.923 0.769 CB 0.977 14 residues pruned to eliminate duplicates Z: 13 13.539 2.025 0.587 0.746 0.917 0.500 CB 1.065 13 residues pruned to eliminate duplicates Z: 12 20.937 2.152 1.020 0.737 1.000 0.636 CB 1.174 15 residues pruned to eliminate duplicates Z: 13 17.793 2.046 0.786 0.840 0.917 0.583 CB 1.144 13 residues pruned to eliminate duplicates Z: 13 18.568 2.056 0.524 0.835 1.000 0.917 CB 1.282 13 residues pruned to eliminate duplicates Z: 11 9.228 2.128 0.806 0.741 0.700 0.500 CB 0.874 11 residues pruned to eliminate duplicates Z: 11 9.666 2.113 0.422 0.586 0.900 0.400 CB 1.041 9 residues pruned to eliminate duplicates Z: 14 12.300 1.970 0.499 0.712 0.846 0.308 CB 1.127 14 residues pruned to eliminate duplicates Z: 8 9.252 2.069 0.846 0.776 0.714 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 13 9.935 1.868 0.602 0.516 0.833 0.583 N 1.132 13 residues pruned to eliminate duplicates Z: 11 12.234 2.103 0.614 0.513 0.800 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 10 11.977 2.118 0.668 0.482 0.778 0.667 CB 1.480 10 residues pruned to eliminate duplicates Z: 18 16.162 2.081 0.767 0.518 0.824 0.588 N 1.271 8 residues pruned to eliminate duplicates Z: 10 19.781 2.179 0.758 0.734 0.889 0.667 N 1.569 9 residues pruned to eliminate duplicates Z: 9 17.067 2.235 0.604 0.778 0.875 0.625 N 1.505 9 residues pruned to eliminate duplicates Z: 12 14.453 2.055 0.579 0.611 0.818 0.636 N 1.478 12 residues pruned to eliminate duplicates Z: 10 3.226 1.620 0.153 0.212 0.778 0.222 O 1.040 Z: 8 11.242 1.851 0.541 0.714 0.857 0.571 N 1.432 Z: 9 8.993 1.825 0.156 0.747 0.875 0.625 N 1.381 9 residues pruned to eliminate duplicates Z: 8 10.262 1.858 0.508 0.753 0.857 0.429 CB 1.289 16 residues pruned to eliminate duplicates Z: 8 8.372 1.774 0.253 0.755 0.857 0.714 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 2.914 1.480 0.453 0.653 0.571 0.286 N 0.778 Z: 10 11.224 1.736 0.558 0.771 0.889 0.556 N 1.225 34 residues pruned to eliminate duplicates Z: 21 17.087 2.126 0.537 0.801 0.750 0.500 CB 1.198 34 residues pruned to eliminate duplicates Z: 12 8.560 2.070 0.414 0.427 0.727 0.364 N 1.307 20 residues pruned to eliminate duplicates Z: 8 5.611 2.095 0.549 0.526 0.571 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 9 10.991 2.193 0.549 0.683 0.625 0.500 CB 1.546 9 residues pruned to eliminate duplicates Z: 10 9.666 2.022 0.684 0.562 0.778 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 15 18.393 2.085 0.825 0.638 0.929 0.429 CB 1.222 23 residues pruned to eliminate duplicates Z: 23 17.221 2.047 0.774 0.854 0.773 0.682 CB 0.966 19 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 6 D: 8 E: 8 F: 6 G: 6 H: 9 I: 8 J: 9 K: 8 L: 7 M: 7 N: 14 O: 12 P: 15 Q: 11 R: 11 S: 39 CC for partial structure against native data = 11.43 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.593, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.663, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3441 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 637 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.416 2.385 0.426 0.822 1.000 0.750 CB 1.524 B: 15 12.339 2.180 0.360 0.669 0.786 0.500 CB 1.211 15 residues pruned to eliminate duplicates C: 9 12.706 2.172 0.355 0.767 0.875 0.500 CB 1.377 8 residues pruned to eliminate duplicates D: 17 26.596 2.196 0.611 0.808 0.938 0.688 CB 1.533 17 residues pruned to eliminate duplicates E: 9 10.790 2.181 0.449 0.815 0.875 0.500 CB 1.049 F: 16 28.517 2.390 0.243 0.889 1.000 0.800 CB 1.785 16 residues pruned to eliminate duplicates G: 13 4.045 1.958 0.073 0.199 0.833 0.417 CB 0.954 H: 6 8.024 2.225 0.280 0.433 0.800 0.400 CB 1.689 I: 15 26.905 2.306 0.556 0.792 0.929 0.571 CB 1.669 15 residues pruned to eliminate duplicates J: 9 9.995 2.245 0.317 0.779 0.875 0.625 CB 1.068 K: 13 7.449 1.916 0.267 0.402 0.750 0.500 CB 1.309 10 residues pruned to eliminate duplicates L: 9 9.545 1.952 0.233 0.754 0.875 0.500 CB 1.277 M: 10 10.641 1.937 0.375 0.760 0.778 0.667 CB 1.359 10 residues pruned to eliminate duplicates N: 6 3.179 1.552 0.939 0.295 0.800 0.400 CB 0.742 O: 12 7.711 1.858 0.140 0.462 0.818 0.636 CB 1.395 12 residues pruned to eliminate duplicates P: 7 7.463 1.968 0.614 0.495 0.833 0.667 N 1.157 Q: 6 11.058 2.168 0.154 0.811 0.800 0.600 N 1.886 6 residues pruned to eliminate duplicates R: 8 4.709 1.685 0.197 0.482 0.714 0.571 CB 1.258 S: 7 5.148 1.920 0.121 0.479 0.833 0.667 CB 1.197 7 residues pruned to eliminate duplicates T: 6 5.671 2.159 0.746 0.694 0.600 0.600 CB 0.939 6 residues pruned to eliminate duplicates U: 10 7.552 2.016 0.673 0.783 0.778 0.444 CB 0.748 V: 9 6.575 1.739 0.047 0.715 1.000 0.625 CB 1.051 W: 11 7.646 1.872 0.179 0.475 0.800 0.500 CB 1.405 10 residues pruned to eliminate duplicates X: 13 6.744 1.805 0.300 0.314 0.833 0.500 CB 1.224 Y: 10 13.000 2.056 0.193 0.885 1.000 0.778 CB 1.276 Z: 8 10.342 2.003 0.467 0.789 0.857 0.571 N 1.203 Z: 7 9.575 2.003 -0.121 0.818 1.000 0.667 CB 1.684 7 residues pruned to eliminate duplicates Z: 10 5.101 1.944 0.013 0.425 0.778 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 12 4.511 1.758 0.363 0.356 0.636 0.455 CB 1.042 12 residues pruned to eliminate duplicates Z: 7 7.050 2.073 0.163 0.721 0.667 0.667 N 1.467 Z: 11 13.117 1.867 0.285 0.743 1.000 0.800 CB 1.391 8 residues pruned to eliminate duplicates Z: 16 25.655 2.273 0.505 0.807 0.933 0.600 CB 1.587 16 residues pruned to eliminate duplicates Z: 6 4.994 1.800 0.237 0.851 1.000 0.800 O 0.742 Z: 6 3.340 1.753 -0.239 0.777 0.800 0.600 CB 1.096 Z: 10 5.166 1.630 0.555 0.179 0.778 0.333 CB 1.286 Z: 16 22.378 2.345 0.486 0.802 0.867 0.533 CB 1.470 16 residues pruned to eliminate duplicates Z: 10 6.475 1.803 0.577 0.744 0.667 0.556 CB 0.915 Z: 8 8.137 1.936 0.204 0.621 0.857 0.571 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 10.821 2.024 0.406 0.509 1.000 0.600 CB 1.684 Z: 12 7.333 2.149 -0.064 0.868 1.000 0.818 CB 0.804 7 residues pruned to eliminate duplicates Z: 6 9.789 2.074 0.456 0.704 0.800 0.400 N 1.506 5 residues pruned to eliminate duplicates Z: 8 9.723 2.051 0.635 0.758 0.714 0.429 N 1.220 8 residues pruned to eliminate duplicates Z: 6 7.402 1.914 0.210 0.768 1.000 0.400 CB 1.127 Z: 11 14.226 2.056 0.478 0.602 0.900 0.500 N 1.492 10 residues pruned to eliminate duplicates Z: 8 3.359 1.277 0.132 0.429 1.000 0.429 O 0.945 Z: 10 4.755 1.799 -0.257 0.643 0.889 0.778 CB 1.167 11 residues pruned to eliminate duplicates Z: 6 4.017 1.894 0.499 0.383 0.600 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 8 6.037 2.305 -0.068 0.291 0.857 0.571 C 1.567 Z: 18 27.693 2.327 0.411 0.823 0.882 0.706 CB 1.751 18 residues pruned to eliminate duplicates 6 1.752 1.348 0.182 0.308 0.800 0.400 CB 0.761 ? Z: 11 8.734 1.947 0.185 0.495 0.800 0.700 CB 1.503 11 residues pruned to eliminate duplicates Z: 7 6.309 1.630 0.163 0.827 1.000 0.833 CB 1.024 Z: 6 5.445 1.583 0.238 0.664 0.800 0.800 O 1.335 Z: 9 4.716 2.008 -0.141 0.855 0.875 0.750 CB 0.815 Z: 8 7.429 2.022 -0.102 0.655 1.000 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 4.611 1.955 0.170 0.522 0.667 0.667 N 1.208 Z: 7 8.181 1.953 0.575 0.658 0.667 0.333 N 1.406 Z: 14 15.226 1.914 0.502 0.814 1.000 0.846 CB 1.117 9 residues pruned to eliminate duplicates Z: 8 14.710 2.167 0.176 0.731 1.000 0.714 CA 1.772 8 residues pruned to eliminate duplicates Z: 6 6.446 1.640 0.378 0.654 1.000 0.800 CA 1.106 6 residues pruned to eliminate duplicates Z: 6 9.370 2.152 0.384 0.758 0.800 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 6 3.201 1.495 0.306 0.501 0.800 0.400 CB 0.916 Z: 6 4.779 1.586 0.062 0.736 1.000 0.600 O 1.026 Z: 8 6.073 1.803 0.110 0.624 0.714 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 9 2.728 1.635 0.530 0.290 0.500 0.250 CB 0.977 Z: 10 13.927 2.061 0.249 0.735 1.000 0.778 CB 1.460 10 residues pruned to eliminate duplicates Z: 8 9.290 2.029 0.567 0.682 0.857 0.286 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 11.306 2.072 0.135 0.804 0.857 0.714 CB 1.625 8 residues pruned to eliminate duplicates Z: 8 4.538 2.008 0.382 0.764 0.714 0.571 CB 0.684 8 residues pruned to eliminate duplicates Z: 10 5.908 1.825 0.019 0.414 0.889 0.444 CB 1.304 7 residues pruned to eliminate duplicates Z: 7 3.271 1.506 0.905 0.231 0.667 0.667 CB 0.955 Z: 11 9.432 1.963 0.307 0.557 0.900 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 7 4.031 1.599 0.105 0.265 1.000 0.500 CB 1.217 7 residues pruned to eliminate duplicates Z: 6 6.034 1.749 0.638 0.464 1.000 0.600 CB 0.977 Z: 9 5.241 1.724 0.244 0.429 0.750 0.375 CB 1.240 8 residues pruned to eliminate duplicates Z: 7 8.252 1.733 0.781 0.438 0.833 0.667 CB 1.397 Z: 12 6.695 1.877 0.880 0.156 0.636 0.455 CB 1.371 Z: 6 3.343 1.737 0.180 0.596 0.800 0.400 CB 0.832 6 residues pruned to eliminate duplicates Z: 6 3.228 2.029 -0.123 0.761 1.000 0.800 CB 0.644 Z: 8 21.710 2.128 1.204 0.776 0.857 0.571 CB 1.600 8 residues pruned to eliminate duplicates Z: 7 5.121 1.445 0.098 0.841 1.000 1.000 O 0.983 Z: 11 3.179 1.531 0.303 0.333 0.700 0.300 CB 0.865 Z: 10 5.511 1.758 0.383 0.473 0.667 0.556 CB 1.164 Z: 10 9.941 1.721 0.648 0.868 1.000 0.778 CB 0.854 16 residues pruned to eliminate duplicates 6 1.507 1.356 0.645 0.298 0.600 0.400 CB 0.631 ? Z: 7 4.096 1.325 0.494 0.472 1.000 0.667 O 0.868 6 residues pruned to eliminate duplicates Z: 6 2.740 1.553 0.515 0.328 0.600 0.600 N 1.048 Z: 9 5.304 1.382 0.233 0.609 1.000 0.500 CB 0.993 Z: 12 5.264 1.570 0.142 0.385 0.909 0.455 CB 1.100 12 residues pruned to eliminate duplicates Z: 6 2.693 1.463 0.129 0.272 1.000 0.600 CB 0.945 6 1.202 1.032 0.465 0.397 0.800 0.600 CB 0.495 ? Z: 6 2.578 1.433 0.355 0.290 0.600 0.600 CB 1.253 Z: 9 2.548 1.390 0.101 0.294 0.750 0.625 CB 0.988 Z: 9 4.793 1.964 0.609 0.159 0.500 0.250 CB 1.628 Z: 10 7.393 1.804 0.578 0.420 0.889 0.556 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 6.908 1.644 0.919 0.404 0.818 0.364 CB 0.893 Z: 11 4.255 1.552 0.481 0.387 0.800 0.500 CB 0.825 6 1.981 1.552 -0.016 0.195 0.800 0.400 CB 1.044 ? Z: 6 3.048 1.430 0.127 0.370 0.800 0.600 O 1.215 Z: 17 19.893 2.098 0.734 0.724 0.812 0.438 CB 1.374 17 residues pruned to eliminate duplicates Z: 6 2.268 1.454 0.790 0.398 0.600 0.400 N 0.723 Z: 6 3.999 2.098 0.370 0.605 0.800 0.800 CB 0.704 6 residues pruned to eliminate duplicates Z: 7 3.658 1.759 0.447 0.847 1.000 0.500 CB 0.436 6 residues pruned to eliminate duplicates Z: 10 7.836 1.916 0.206 0.450 0.889 0.333 CB 1.339 10 residues pruned to eliminate duplicates Z: 6 9.351 1.912 0.193 0.769 1.000 0.800 N 1.444 6 residues pruned to eliminate duplicates 6 1.782 1.429 0.704 0.331 0.800 0.400 N 0.493 ? Z: 8 3.369 1.395 0.400 0.316 0.857 0.571 N 0.932 Z: 6 2.401 1.171 0.100 0.387 1.000 0.400 CB 0.940 Z: 10 4.530 1.874 0.693 0.441 0.556 0.333 CB 0.910 10 1.738 1.238 0.221 0.372 0.778 0.333 N 0.565 ? Z: 6 3.212 1.627 0.640 0.299 0.600 0.600 CB 1.123 8 1.763 1.231 -0.019 0.314 0.857 0.429 CB 0.791 ? Z: 8 5.630 1.472 0.032 0.602 1.000 0.429 O 1.271 4 residues pruned to eliminate duplicates Z: 7 3.498 1.585 0.724 0.293 0.667 0.333 CB 0.988 Z: 9 9.040 1.842 0.136 0.786 0.875 0.625 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 2.448 1.311 0.017 0.293 0.857 0.429 CB 1.022 Z: 9 2.635 1.771 0.583 0.138 0.500 0.375 CB 1.042 Z: 7 4.840 1.882 0.395 0.649 0.667 0.333 N 0.982 Z: 6 6.090 2.075 0.088 0.705 1.000 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 8 10.739 1.782 0.689 0.553 0.857 0.714 N 1.494 8 residues pruned to eliminate duplicates Z: 7 2.370 1.325 0.733 0.278 0.667 0.667 CB 0.813 Z: 7 7.612 2.004 0.140 0.510 1.000 0.833 CB 1.347 Z: 6 3.834 1.385 0.319 0.573 0.800 0.600 N 1.093 Z: 9 4.271 1.499 0.978 0.274 0.750 0.125 CB 0.877 6 1.953 1.082 1.045 0.297 0.600 0.600 CA 0.825 ? Z: 9 3.408 1.249 0.155 0.457 0.875 0.375 CB 0.997 Using tripeptides from previous cycle as seeds Z: 6 7.916 1.872 0.394 0.532 1.000 0.400 CA 1.314 9 residues pruned to eliminate duplicates Z: 7 3.876 1.538 0.517 0.506 0.667 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 6 2.465 1.949 0.331 0.100 0.600 0.400 CB 1.180 6 residues pruned to eliminate duplicates Z: 7 3.495 1.909 0.194 0.229 0.667 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 3.764 1.902 0.503 0.100 0.800 0.400 CB 1.227 6 residues pruned to eliminate duplicates Z: 8 10.738 2.084 0.108 0.531 1.000 0.571 CB 1.705 Z: 6 3.818 1.536 0.370 0.540 0.800 0.600 CB 0.976 12 residues pruned to eliminate duplicates Z: 6 10.058 1.978 0.631 0.389 1.000 0.600 N 1.567 Z: 8 14.234 1.957 0.410 0.739 1.000 0.571 CB 1.573 16 residues pruned to eliminate duplicates Z: 7 12.986 2.044 0.317 0.665 1.000 0.500 CB 1.691 7 residues pruned to eliminate duplicates Z: 7 14.007 2.082 0.507 0.680 0.833 0.500 CA 1.852 7 residues pruned to eliminate duplicates Z: 8 8.236 2.000 0.147 0.566 0.857 0.571 CB 1.487 8 residues pruned to eliminate duplicates Z: 8 14.676 1.969 0.607 0.671 1.000 0.571 CB 1.497 8 residues pruned to eliminate duplicates Z: 8 3.080 1.630 0.511 0.310 0.714 0.143 CB 0.817 Z: 6 9.939 1.808 0.587 0.718 1.000 0.600 N 1.272 4 residues pruned to eliminate duplicates Z: 8 9.689 1.636 0.794 0.678 0.857 0.429 N 1.236 10 residues pruned to eliminate duplicates Z: 6 9.482 1.820 0.667 0.773 1.000 0.800 N 1.098 6 residues pruned to eliminate duplicates Z: 6 6.635 1.858 0.329 0.721 0.800 0.600 N 1.230 5 residues pruned to eliminate duplicates Z: 7 10.065 1.829 0.507 0.713 0.833 0.667 N 1.475 Z: 7 9.942 1.863 0.494 0.664 0.833 0.500 CA 1.504 7 residues pruned to eliminate duplicates Z: 7 8.065 1.939 0.295 0.628 0.833 0.167 N 1.396 8 residues pruned to eliminate duplicates Z: 7 7.309 1.754 0.445 0.639 0.833 0.333 CB 1.240 7 residues pruned to eliminate duplicates Z: 6 6.132 1.801 0.199 0.782 1.000 0.800 CB 0.990 Z: 6 7.820 2.362 0.005 0.837 1.000 0.800 CB 1.102 Z: 6 6.636 2.263 0.357 0.765 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 9 8.404 2.021 0.622 0.814 0.875 0.625 CB 0.789 6 residues pruned to eliminate duplicates Z: 8 15.833 2.066 0.758 0.841 1.000 0.857 CB 1.228 9 residues pruned to eliminate duplicates Z: 9 8.106 1.986 0.501 0.816 0.875 0.625 CB 0.835 9 residues pruned to eliminate duplicates Z: 8 5.576 1.717 0.397 0.365 0.857 0.286 N 1.185 5 residues pruned to eliminate duplicates Z: 11 7.735 1.918 0.026 0.636 0.900 0.500 CB 1.215 11 residues pruned to eliminate duplicates Z: 7 2.857 1.774 0.231 0.342 0.667 0.000 CB 0.952 6 residues pruned to eliminate duplicates Z: 8 13.168 1.981 0.561 0.676 0.857 0.571 CB 1.597 Z: 11 18.130 2.102 0.462 0.700 0.900 0.600 CB 1.727 19 residues pruned to eliminate duplicates Z: 8 6.612 1.919 0.442 0.480 0.571 0.286 O 1.613 8 residues pruned to eliminate duplicates Z: 7 14.233 2.243 0.885 0.594 1.000 0.500 N 1.257 7 residues pruned to eliminate duplicates Z: 10 13.002 2.129 0.362 0.739 0.778 0.444 N 1.551 10 residues pruned to eliminate duplicates Z: 11 10.966 1.999 0.470 0.649 0.800 0.700 N 1.283 11 residues pruned to eliminate duplicates Z: 12 8.723 1.872 0.429 0.495 0.727 0.364 N 1.358 12 residues pruned to eliminate duplicates Z: 10 12.014 2.040 0.524 0.710 0.889 0.667 N 1.197 10 residues pruned to eliminate duplicates Z: 10 9.635 1.952 0.344 0.536 0.889 0.667 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 10.951 2.007 0.622 0.421 0.875 0.250 CB 1.476 7 residues pruned to eliminate duplicates Z: 8 15.823 1.934 0.668 0.798 1.000 0.714 CB 1.429 8 residues pruned to eliminate duplicates Z: 8 9.852 2.133 1.013 0.394 0.714 0.571 CA 1.358 8 residues pruned to eliminate duplicates Z: 8 16.284 2.108 0.871 0.638 0.857 0.286 CB 1.599 8 residues pruned to eliminate duplicates Z: 9 20.544 1.957 0.859 0.779 1.000 0.750 CB 1.561 9 residues pruned to eliminate duplicates Z: 11 15.427 2.151 0.761 0.548 0.900 0.500 CB 1.366 11 residues pruned to eliminate duplicates Z: 18 11.958 1.839 0.769 0.506 0.765 0.588 CB 1.159 18 residues pruned to eliminate duplicates Z: 10 10.474 2.070 0.556 0.439 0.889 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 6.092 2.080 0.627 0.850 0.714 0.571 CB 0.706 8 residues pruned to eliminate duplicates Z: 17 7.584 1.914 0.469 0.441 0.812 0.500 CB 0.882 8 residues pruned to eliminate duplicates Z: 7 5.267 1.969 0.763 0.870 0.833 0.667 CB 0.542 7 residues pruned to eliminate duplicates Z: 10 6.209 2.068 0.615 0.356 0.778 0.556 CB 0.931 10 residues pruned to eliminate duplicates Z: 10 7.327 2.003 0.350 0.500 0.889 0.667 CB 1.016 10 residues pruned to eliminate duplicates Z: 9 13.178 2.140 0.754 0.524 1.000 0.750 CB 1.213 9 residues pruned to eliminate duplicates Z: 9 14.559 2.154 0.683 0.596 1.000 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 9 15.312 1.925 0.711 0.830 1.000 0.750 CB 1.236 7 residues pruned to eliminate duplicates Z: 10 16.258 2.052 0.793 0.753 1.000 0.778 CB 1.176 10 residues pruned to eliminate duplicates Z: 11 8.962 1.909 0.137 0.669 0.900 0.800 CB 1.242 11 residues pruned to eliminate duplicates Z: 12 9.600 1.949 0.275 0.656 0.909 0.455 CB 1.108 12 residues pruned to eliminate duplicates Z: 8 9.154 1.785 0.970 0.687 0.714 0.143 CB 1.160 8 residues pruned to eliminate duplicates Z: 8 5.897 1.853 0.496 0.424 0.714 0.571 N 1.218 8 residues pruned to eliminate duplicates Z: 6 7.999 1.840 0.605 0.784 0.800 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 9 5.187 1.902 0.413 0.364 0.625 0.250 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 6.269 1.878 0.137 0.604 0.714 0.429 N 1.408 8 residues pruned to eliminate duplicates Z: 9 8.064 2.027 0.106 0.546 0.875 0.625 CB 1.390 9 residues pruned to eliminate duplicates Z: 6 3.369 1.523 0.745 0.428 0.800 0.600 N 0.764 4 residues pruned to eliminate duplicates Z: 7 2.215 1.646 0.250 0.315 0.667 0.500 CB 0.809 Z: 6 2.254 1.368 0.303 0.216 1.000 1.000 CB 0.790 Z: 9 7.300 2.118 0.169 0.801 1.000 0.375 CB 0.801 9 residues pruned to eliminate duplicates Z: 12 9.632 2.148 0.587 0.461 0.909 0.455 CB 0.975 13 residues pruned to eliminate duplicates Z: 7 13.679 2.345 0.657 0.769 1.000 0.667 CB 1.133 Z: 7 6.835 2.279 0.102 0.767 0.833 0.333 CB 1.052 7 residues pruned to eliminate duplicates Z: 8 5.471 2.076 0.334 0.296 0.714 0.571 CB 1.314 15 residues pruned to eliminate duplicates Z: 7 14.138 2.461 0.521 0.693 1.000 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 12.687 2.092 0.860 0.526 0.857 0.571 CB 1.401 21 residues pruned to eliminate duplicates Z: 11 9.852 2.030 0.428 0.381 0.900 0.200 CB 1.355 6 residues pruned to eliminate duplicates Z: 8 5.917 1.692 0.209 0.685 0.857 0.714 N 1.077 5 residues pruned to eliminate duplicates Z: 10 10.762 1.929 0.029 0.795 0.889 0.667 CB 1.570 10 residues pruned to eliminate duplicates Z: 9 5.572 2.007 0.596 0.335 0.750 0.375 CB 0.982 9 residues pruned to eliminate duplicates Z: 11 10.124 1.993 0.184 0.538 0.900 0.600 N 1.453 11 residues pruned to eliminate duplicates Z: 8 3.509 2.249 0.073 0.339 0.429 0.429 CB 1.529 8 residues pruned to eliminate duplicates Z: 11 8.715 1.986 0.191 0.467 0.800 0.400 N 1.506 11 residues pruned to eliminate duplicates Z: 16 15.953 2.105 0.462 0.522 0.867 0.467 CB 1.511 16 residues pruned to eliminate duplicates Z: 17 18.678 2.307 0.425 0.573 0.750 0.375 CB 1.765 25 residues pruned to eliminate duplicates Z: 20 28.281 2.252 0.315 0.834 1.000 0.737 CB 1.642 20 residues pruned to eliminate duplicates Z: 12 18.716 2.239 0.359 0.754 0.909 0.545 CB 1.626 12 residues pruned to eliminate duplicates Z: 13 17.733 2.184 0.455 0.707 0.833 0.417 N 1.602 13 residues pruned to eliminate duplicates Z: 15 12.082 2.052 0.330 0.632 0.929 0.571 CB 1.126 15 residues pruned to eliminate duplicates Z: 13 20.053 2.281 0.346 0.716 1.000 0.583 CB 1.551 13 residues pruned to eliminate duplicates Z: 18 26.766 2.306 0.461 0.753 1.000 0.765 CB 1.537 18 residues pruned to eliminate duplicates Z: 16 6.594 2.112 0.391 0.306 0.667 0.533 CB 1.078 16 residues pruned to eliminate duplicates Z: 7 7.169 2.313 0.002 0.527 0.833 0.500 CB 1.475 7 residues pruned to eliminate duplicates Z: 18 15.142 2.072 0.297 0.641 0.824 0.529 CB 1.454 18 residues pruned to eliminate duplicates Z: 7 5.128 2.250 0.332 0.306 0.667 0.333 N 1.300 Z: 19 18.411 2.134 0.533 0.810 0.722 0.444 CB 1.402 27 residues pruned to eliminate duplicates Z: 19 34.290 2.168 0.667 0.852 1.000 0.944 CB 1.655 17 residues pruned to eliminate duplicates Z: 19 31.186 2.215 0.544 0.790 1.000 0.889 CB 1.666 19 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 13 B: 13 C: 11 D: 9 E: 9 F: 8 G: 6 H: 6 I: 8 J: 6 K: 6 L: 8 M: 9 N: 6 O: 12 P: 11 Q: 16 R: 11 S: 11 T: 35 CC for partial structure against native data = 13.33 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.559, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.681, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3480 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 640 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 20.516 2.247 0.410 0.830 0.941 0.529 CB 1.255 B: 9 10.541 1.865 0.916 0.442 0.750 0.250 N 1.476 C: 9 7.848 2.341 0.113 0.474 0.750 0.625 CB 1.457 D: 8 12.790 1.988 0.256 0.895 1.000 0.857 N 1.387 E: 10 10.140 1.829 0.560 0.746 0.889 0.556 CB 1.070 9 residues pruned to eliminate duplicates F: 10 8.532 2.261 0.078 0.509 0.778 0.556 CB 1.487 10 residues pruned to eliminate duplicates G: 20 27.876 2.231 0.498 0.851 1.000 0.895 CB 1.416 18 residues pruned to eliminate duplicates H: 13 8.505 2.076 0.136 0.452 0.833 0.583 CB 1.312 9 residues pruned to eliminate duplicates I: 17 32.449 2.353 0.626 0.817 1.000 0.812 CB 1.610 18 residues pruned to eliminate duplicates J: 9 11.152 2.053 0.297 0.610 0.875 0.750 N 1.524 K: 12 17.387 2.336 0.531 0.640 0.909 0.545 CB 1.414 12 residues pruned to eliminate duplicates L: 9 13.469 1.993 0.356 0.781 1.000 0.625 CB 1.374 M: 19 24.918 2.231 0.363 0.824 0.944 0.722 CB 1.544 19 residues pruned to eliminate duplicates N: 7 4.110 1.995 0.129 0.452 0.667 0.333 CB 1.174 O: 20 24.954 2.202 0.485 0.854 1.000 0.684 CB 1.293 20 residues pruned to eliminate duplicates P: 7 4.603 1.901 0.369 0.375 0.667 0.333 CB 1.238 Q: 11 5.699 1.825 0.030 0.341 0.900 0.300 CB 1.266 R: 7 13.438 1.951 0.746 0.812 0.833 0.667 N 1.473 S: 10 7.794 2.246 -0.033 0.467 0.778 0.667 CB 1.590 10 residues pruned to eliminate duplicates T: 8 6.888 1.564 1.415 0.525 0.571 0.571 N 1.177 U: 6 4.153 1.883 1.349 0.503 0.400 0.400 CB 1.046 V: 8 4.982 1.669 0.339 0.564 0.714 0.714 CB 1.109 W: 10 7.169 2.200 0.012 0.510 0.778 0.667 CB 1.367 10 residues pruned to eliminate duplicates X: 14 5.622 2.018 0.054 0.669 0.923 0.462 CB 0.679 Y: 12 23.310 2.251 0.735 0.685 1.000 0.636 CB 1.519 Z: 6 12.691 2.088 0.445 0.796 0.800 0.800 CA 1.814 Z: 13 10.703 2.058 0.249 0.772 0.833 0.583 CB 1.134 6 residues pruned to eliminate duplicates Z: 10 5.083 1.956 0.252 0.468 0.889 0.444 CB 0.804 Z: 16 19.729 2.127 0.372 0.862 1.000 0.800 CB 1.282 13 residues pruned to eliminate duplicates Z: 22 23.877 2.145 0.379 0.862 0.952 0.857 CB 1.358 22 residues pruned to eliminate duplicates Z: 7 8.753 2.173 0.334 0.873 1.000 1.000 CB 0.898 Z: 8 8.226 1.962 0.412 0.718 0.714 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 9 11.650 1.905 0.284 0.864 1.000 0.875 CB 1.235 9 residues pruned to eliminate duplicates Z: 6 3.691 1.607 0.580 0.429 0.600 0.400 O 1.165 Z: 10 14.686 2.100 0.835 0.859 0.889 0.667 CB 1.051 Z: 6 3.726 1.977 0.738 0.488 0.600 0.600 CB 0.818 5 residues pruned to eliminate duplicates Z: 7 8.951 1.906 0.534 0.695 0.833 0.833 CB 1.255 7 residues pruned to eliminate duplicates Z: 6 3.997 1.423 0.011 0.657 1.000 0.400 O 1.073 Z: 15 19.279 2.154 0.555 0.804 0.857 0.643 CB 1.376 15 residues pruned to eliminate duplicates Z: 9 10.360 2.072 0.311 0.655 1.000 0.500 CB 1.167 9 residues pruned to eliminate duplicates 6 1.551 1.359 -0.105 0.449 1.000 0.400 CB 0.601 ? Z: 6 7.026 2.180 0.008 0.504 1.000 0.800 CB 1.425 Z: 7 4.275 2.190 0.089 0.218 1.000 0.500 CB 1.020 Z: 7 3.165 1.970 0.411 0.627 0.667 0.333 CB 0.618 7 residues pruned to eliminate duplicates Z: 9 12.059 2.157 0.119 0.822 0.875 0.750 CB 1.528 Z: 7 5.068 2.146 0.633 0.857 0.833 0.833 CB 0.522 8 residues pruned to eliminate duplicates Z: 8 11.628 2.028 0.373 0.632 0.857 0.571 CB 1.627 6 residues pruned to eliminate duplicates Z: 10 16.926 2.251 0.517 0.694 0.889 0.667 CB 1.557 10 residues pruned to eliminate duplicates Z: 7 4.205 1.650 0.296 0.372 0.833 0.500 CB 1.105 Z: 6 7.734 1.935 0.543 0.591 0.800 0.600 CB 1.328 6 residues pruned to eliminate duplicates Z: 9 5.810 1.774 -0.127 0.579 0.875 0.625 CB 1.404 Z: 11 4.970 1.624 0.630 0.373 0.600 0.200 CB 1.133 Z: 7 4.198 1.894 0.510 0.538 0.833 0.333 CB 0.693 Z: 8 4.323 1.890 0.751 0.616 0.857 0.571 CB 0.516 7 residues pruned to eliminate duplicates Z: 6 2.719 1.738 0.451 0.394 0.400 0.400 O 1.349 Z: 11 3.747 1.930 0.278 0.346 0.700 0.400 CB 0.811 11 residues pruned to eliminate duplicates Z: 7 6.796 1.861 -0.064 0.823 1.000 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 10.624 2.002 0.298 0.764 0.857 0.286 CB 1.427 8 residues pruned to eliminate duplicates Z: 7 2.776 1.710 0.121 0.469 0.500 0.333 O 1.220 Z: 15 11.847 2.126 0.417 0.599 0.714 0.286 CB 1.339 12 residues pruned to eliminate duplicates Z: 9 7.673 2.092 0.082 0.562 1.000 0.750 CB 1.128 Z: 12 11.685 1.991 0.238 0.451 1.000 0.636 CB 1.502 9 residues pruned to eliminate duplicates Z: 14 15.841 1.809 0.537 0.732 1.000 0.462 CB 1.282 14 residues pruned to eliminate duplicates Z: 6 3.600 1.607 0.507 0.429 0.800 0.400 CB 0.895 Z: 11 7.860 1.820 0.232 0.467 0.800 0.500 CB 1.433 11 residues pruned to eliminate duplicates Z: 9 8.476 1.900 0.296 0.541 0.875 0.375 CB 1.337 7 residues pruned to eliminate duplicates Z: 10 11.423 2.126 0.611 0.844 0.889 0.778 CB 0.930 10 residues pruned to eliminate duplicates Z: 8 14.992 2.116 0.496 0.762 0.857 0.429 N 1.654 8 residues pruned to eliminate duplicates Z: 9 6.708 1.838 0.170 0.496 0.875 0.625 CB 1.265 9 residues pruned to eliminate duplicates Z: 8 5.167 1.596 0.196 0.478 0.857 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 7 5.022 1.555 0.540 0.603 0.833 0.500 CB 0.931 Z: 14 6.889 1.818 0.052 0.771 0.692 0.538 CB 1.136 14 residues pruned to eliminate duplicates Z: 9 12.424 2.109 0.524 0.739 0.750 0.500 N 1.470 9 residues pruned to eliminate duplicates Z: 6 4.426 1.735 0.524 0.618 0.800 0.800 CB 0.838 6 1.886 1.424 0.423 0.293 0.800 0.400 CB 0.656 ? Z: 6 5.169 1.575 0.354 0.447 1.000 0.600 O 1.144 6 1.900 2.144 -0.094 0.639 0.800 0.800 CB 0.480 ? Z: 12 4.282 1.648 0.139 0.386 0.727 0.636 CB 1.068 Z: 6 7.764 1.576 0.629 0.482 1.000 0.800 CA 1.377 6 1.720 1.308 0.500 0.292 0.600 0.400 O 0.825 ? Z: 6 4.950 1.821 0.075 0.495 0.800 0.600 CB 1.421 Z: 11 10.298 2.145 0.244 0.594 0.800 0.600 CB 1.395 13 residues pruned to eliminate duplicates Z: 9 8.764 2.031 0.593 0.706 0.875 0.625 CB 0.907 8 residues pruned to eliminate duplicates Z: 14 12.765 2.103 0.377 0.458 0.769 0.692 CB 1.659 14 residues pruned to eliminate duplicates Z: 9 4.995 1.658 0.221 0.291 0.875 0.250 C 1.259 Z: 11 10.035 2.109 0.105 0.569 0.900 0.500 CB 1.415 12 residues pruned to eliminate duplicates Z: 6 3.506 1.414 0.533 0.450 0.800 0.400 CB 0.951 6 residues pruned to eliminate duplicates Z: 14 6.367 1.679 0.351 0.308 0.769 0.385 CB 1.252 7 residues pruned to eliminate duplicates Z: 9 2.218 1.627 0.132 0.410 0.750 0.625 CB 0.624 9 residues pruned to eliminate duplicates Z: 8 6.214 1.819 0.764 0.305 0.857 0.429 N 1.060 Z: 6 4.560 2.152 0.192 0.684 0.600 0.600 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 6.637 2.048 0.012 0.608 1.000 0.800 N 1.293 6 1.444 1.515 0.064 0.296 0.600 0.400 CB 0.839 ? Z: 7 3.831 1.892 0.028 0.520 0.667 0.667 CB 1.183 13 residues pruned to eliminate duplicates Z: 8 5.116 1.804 0.458 0.245 0.857 0.429 CB 1.151 9 residues pruned to eliminate duplicates 6 0.904 1.284 0.598 0.531 0.600 0.400 CB 0.318 ? Z: 15 21.699 1.986 0.726 0.781 0.929 0.643 CB 1.422 15 residues pruned to eliminate duplicates Z: 6 2.815 1.177 0.529 0.404 0.800 0.600 CA 0.967 Z: 6 3.854 1.779 0.190 0.442 0.600 0.400 CB 1.441 Z: 6 3.332 1.823 0.190 0.400 0.800 0.400 CB 0.954 Z: 6 5.526 1.493 0.500 0.730 0.800 0.600 CB 1.121 Z: 6 5.254 1.741 0.232 0.844 0.600 0.600 CB 1.358 Z: 7 4.195 1.684 0.055 0.277 0.833 0.667 N 1.488 7 residues pruned to eliminate duplicates Z: 7 2.965 1.732 0.000 0.675 0.833 0.333 CB 0.714 Z: 12 9.821 2.089 0.796 0.386 0.727 0.455 N 1.225 12 residues pruned to eliminate duplicates Z: 6 9.319 2.175 0.152 0.819 1.000 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 11 9.471 1.891 0.003 0.773 1.000 0.700 N 1.240 10 residues pruned to eliminate duplicates Z: 6 3.391 1.785 0.743 0.213 1.000 0.600 N 0.684 Z: 7 5.460 1.808 0.008 0.696 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 4.399 1.891 0.923 0.823 0.857 0.857 CB 0.403 8 residues pruned to eliminate duplicates Z: 7 9.052 1.878 0.585 0.426 1.000 0.833 N 1.340 13 residues pruned to eliminate duplicates Z: 6 3.916 1.814 0.469 0.723 1.000 1.000 CB 0.537 5 residues pruned to eliminate duplicates Z: 7 4.258 1.466 0.545 0.408 0.833 0.500 CB 1.014 6 residues pruned to eliminate duplicates Z: 9 16.278 2.099 0.635 0.649 1.000 0.750 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 5.124 1.940 0.897 0.234 0.600 0.200 CB 1.414 Z: 7 5.432 1.584 0.310 0.680 1.000 0.667 CB 0.906 Z: 6 4.113 1.608 0.540 0.291 0.800 0.400 C 1.174 Z: 7 2.906 1.705 0.224 0.274 0.833 0.333 CB 0.881 Z: 9 5.255 2.032 0.093 0.221 0.750 0.250 CA 1.547 8 residues pruned to eliminate duplicates Z: 10 13.043 1.918 0.365 0.784 1.000 0.667 CB 1.293 9 residues pruned to eliminate duplicates 6 1.332 1.665 0.605 0.326 0.800 0.400 CB 0.337 ? Z: 8 4.851 1.802 0.442 0.322 0.571 0.429 N 1.502 8 residues pruned to eliminate duplicates 6 1.865 1.697 -0.086 0.482 0.800 0.800 CB 0.684 ? Z: 6 5.331 1.617 0.091 0.596 1.000 0.400 CB 1.233 6 0.873 1.304 0.678 0.523 0.800 0.600 CB 0.218 ? 6 1.847 1.421 0.166 0.232 0.600 0.200 O 1.135 ? Z: 6 3.436 1.662 0.940 0.298 0.600 0.400 CB 0.996 Z: 11 4.136 1.828 0.641 0.429 0.600 0.300 CB 0.782 11 residues pruned to eliminate duplicates Z: 7 7.702 2.039 -0.241 0.755 1.000 0.667 CA 1.620 7 residues pruned to eliminate duplicates Z: 6 3.896 1.729 0.330 0.308 0.800 0.600 CB 1.172 Z: 8 2.560 1.902 0.078 0.320 0.571 0.429 CB 1.007 6 1.316 1.458 0.830 0.347 0.800 0.400 CB 0.326 ? Z: 6 2.479 1.703 0.170 0.292 0.600 0.400 N 1.171 Z: 7 3.694 2.041 -0.035 0.366 0.667 0.667 N 1.325 Z: 12 7.083 1.573 0.443 0.427 0.909 0.545 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 4.644 1.699 0.170 0.241 0.889 0.444 CB 1.182 6 1.970 1.504 0.012 0.401 0.800 0.800 CB 0.804 ? Z: 9 2.905 1.397 0.251 0.251 0.875 0.625 CB 0.895 Z: 10 9.624 1.651 0.543 0.758 0.889 0.778 CB 1.126 10 residues pruned to eliminate duplicates Z: 7 4.506 1.326 0.297 0.572 1.000 0.667 CB 0.998 Z: 7 6.049 1.593 0.457 0.618 0.833 0.333 N 1.142 Z: 6 2.610 1.526 0.071 0.686 0.800 0.600 CB 0.753 7 1.871 1.576 -0.066 0.555 0.833 0.667 CB 0.590 ? Z: 7 3.099 1.485 0.380 0.353 0.833 0.500 CB 0.869 Z: 7 2.897 1.359 0.009 0.521 1.000 0.500 CB 0.845 Z: 7 2.534 1.449 0.208 0.245 0.833 0.500 CB 0.952 Z: 10 8.159 2.039 0.201 0.516 0.778 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 2.727 1.797 0.464 0.071 0.714 0.286 N 0.960 Z: 10 3.553 1.437 0.579 0.259 0.889 0.444 CB 0.774 9 residues pruned to eliminate duplicates Z: 6 3.653 1.812 -0.189 0.785 0.800 0.800 CB 1.082 6 1.984 1.345 0.530 0.412 0.600 0.400 CB 0.788 ? Z: 8 5.175 1.591 0.519 0.342 0.857 0.429 CB 1.121 Z: 10 8.764 1.849 0.538 0.596 0.778 0.556 CB 1.206 10 residues pruned to eliminate duplicates Z: 6 2.014 1.409 0.197 0.292 0.800 0.600 CB 0.843 6 1.127 1.888 -0.033 0.140 0.400 0.400 CB 1.079 ? Z: 6 3.559 1.358 0.535 0.315 0.800 0.600 CB 1.171 Z: 7 2.884 1.484 0.520 0.352 0.667 0.333 CB 0.919 5 residues pruned to eliminate duplicates Z: 11 4.194 1.574 0.415 0.278 0.700 0.600 CB 1.094 11 residues pruned to eliminate duplicates Z: 8 2.421 1.138 0.280 0.332 0.857 0.571 CA 0.881 Using tripeptides from previous cycle as seeds Z: 12 6.846 2.033 -0.033 0.352 0.909 0.364 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 6.532 1.949 -0.006 0.358 0.818 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 8.493 1.975 0.158 0.398 0.833 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 12 9.601 2.034 0.151 0.403 0.909 0.545 CB 1.507 12 residues pruned to eliminate duplicates Z: 14 7.374 1.972 0.233 0.305 0.769 0.462 CB 1.357 14 residues pruned to eliminate duplicates Z: 12 7.553 2.052 0.084 0.375 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 11 11.341 2.010 0.407 0.468 0.900 0.600 CB 1.455 11 residues pruned to eliminate duplicates Z: 9 7.222 2.050 0.159 0.511 0.875 0.625 CB 1.215 9 residues pruned to eliminate duplicates Z: 9 9.548 2.003 0.274 0.490 0.875 0.625 CB 1.527 9 residues pruned to eliminate duplicates Z: 12 8.004 2.034 0.162 0.407 0.818 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 10 8.079 1.954 0.218 0.385 0.889 0.556 CB 1.438 10 residues pruned to eliminate duplicates Z: 11 4.026 1.886 0.156 0.164 0.800 0.600 CB 1.098 5 residues pruned to eliminate duplicates Z: 6 4.446 1.525 0.703 0.363 0.800 0.800 CA 1.110 7 residues pruned to eliminate duplicates Z: 6 2.771 1.649 -0.179 0.462 0.800 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 12 3.823 1.819 0.049 0.253 0.818 0.182 CB 0.981 6 residues pruned to eliminate duplicates Z: 6 4.988 1.608 0.391 0.482 1.000 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 6 5.322 1.513 0.809 0.412 1.000 0.400 CA 0.953 Z: 6 2.984 1.510 0.216 0.369 0.800 0.400 O 1.046 6 residues pruned to eliminate duplicates Z: 10 9.751 1.702 0.115 0.654 1.000 0.333 CB 1.485 13 residues pruned to eliminate duplicates Z: 7 3.869 1.390 0.327 0.557 1.000 0.167 CB 0.811 7 residues pruned to eliminate duplicates Z: 12 6.045 1.747 0.100 0.475 0.818 0.182 CB 1.189 12 residues pruned to eliminate duplicates Z: 11 4.063 1.633 0.571 0.208 0.600 0.200 CB 1.179 Z: 6 4.534 1.492 0.506 0.446 0.800 0.800 CA 1.193 Z: 7 3.394 1.505 0.308 0.540 0.833 0.500 CB 0.812 7 residues pruned to eliminate duplicates Z: 7 3.554 1.604 0.047 0.470 0.833 0.333 CB 1.069 7 residues pruned to eliminate duplicates Z: 6 2.175 1.644 -0.321 0.505 0.800 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 3.061 1.781 0.576 0.352 0.600 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 8 4.953 1.561 0.473 0.512 0.857 0.429 CB 0.938 Z: 7 15.543 1.989 0.461 0.772 1.000 0.500 CA 1.716 8 residues pruned to eliminate duplicates Z: 8 9.286 1.873 0.556 0.666 0.714 0.714 N 1.446 8 residues pruned to eliminate duplicates Z: 6 11.160 2.287 0.186 0.684 0.800 0.600 CA 1.943 6 residues pruned to eliminate duplicates Z: 9 10.301 2.031 0.109 0.605 0.875 0.500 CB 1.672 9 residues pruned to eliminate duplicates Z: 9 12.430 2.029 0.318 0.661 0.875 0.500 CB 1.617 9 residues pruned to eliminate duplicates Z: 8 14.405 2.144 0.307 0.673 1.000 0.571 CB 1.657 7 residues pruned to eliminate duplicates Z: 10 6.728 1.443 0.800 0.575 0.778 0.444 N 1.033 Z: 7 7.806 1.813 0.823 0.632 0.667 0.500 N 1.278 7 residues pruned to eliminate duplicates Z: 7 4.703 1.750 0.294 0.499 0.667 0.167 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 9.252 1.778 0.512 0.650 0.857 0.286 N 1.320 9 residues pruned to eliminate duplicates Z: 6 10.831 1.845 0.461 0.773 1.000 0.800 N 1.412 5 residues pruned to eliminate duplicates Z: 9 10.676 1.746 0.884 0.672 0.875 0.375 N 1.119 9 residues pruned to eliminate duplicates Z: 8 9.322 1.799 0.553 0.669 0.857 0.714 N 1.258 8 residues pruned to eliminate duplicates Z: 7 9.432 1.827 0.441 0.741 0.833 0.500 N 1.414 Z: 7 9.890 1.946 0.295 0.729 0.833 0.333 N 1.564 7 residues pruned to eliminate duplicates Z: 8 8.460 2.023 0.818 0.678 0.571 0.429 CB 1.292 7 residues pruned to eliminate duplicates Z: 8 12.414 2.001 0.576 0.836 0.857 0.286 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 7.853 1.830 0.602 0.620 0.778 0.556 CB 1.025 9 residues pruned to eliminate duplicates Z: 8 9.748 2.071 0.670 0.674 0.714 0.286 CB 1.271 8 residues pruned to eliminate duplicates Z: 9 3.615 1.879 0.174 0.284 0.625 0.125 N 1.181 6 residues pruned to eliminate duplicates Z: 10 11.100 2.088 0.350 0.676 0.889 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 7 4.118 1.629 0.678 0.324 0.833 0.000 CB 0.895 7 residues pruned to eliminate duplicates Z: 13 13.325 1.949 0.360 0.758 0.833 0.750 CB 1.384 11 residues pruned to eliminate duplicates Z: 11 19.041 2.157 0.741 0.720 0.800 0.700 CB 1.644 13 residues pruned to eliminate duplicates Z: 10 9.618 1.931 0.652 0.615 0.778 0.444 CB 1.159 10 residues pruned to eliminate duplicates Z: 10 12.010 2.079 1.065 0.436 0.667 0.333 CB 1.495 10 residues pruned to eliminate duplicates Z: 11 22.631 2.249 0.583 0.723 1.000 0.700 CB 1.644 11 residues pruned to eliminate duplicates Z: 9 13.518 2.232 0.447 0.707 0.875 0.500 N 1.402 9 residues pruned to eliminate duplicates Z: 22 11.818 1.912 0.383 0.536 0.857 0.476 CB 1.099 22 residues pruned to eliminate duplicates Z: 12 17.608 2.135 0.539 0.674 0.909 0.545 CB 1.514 12 residues pruned to eliminate duplicates Z: 15 14.997 2.048 0.694 0.516 0.857 0.429 N 1.326 15 residues pruned to eliminate duplicates Z: 8 4.403 1.711 0.595 0.411 0.714 0.286 CB 0.937 Z: 14 11.544 1.806 0.270 0.747 0.846 0.538 CB 1.322 22 residues pruned to eliminate duplicates Z: 14 8.202 1.907 0.334 0.516 0.615 0.154 N 1.429 Z: 14 16.348 1.895 0.577 0.816 0.923 0.692 CB 1.249 28 residues pruned to eliminate duplicates Z: 13 11.131 2.125 0.636 0.467 0.583 0.250 N 1.638 13 residues pruned to eliminate duplicates Z: 14 12.076 2.002 0.673 0.437 0.692 0.385 CB 1.542 21 residues pruned to eliminate duplicates Z: 11 19.249 2.151 0.759 0.512 0.900 0.300 CB 1.767 11 residues pruned to eliminate duplicates Z: 14 14.852 2.027 0.382 0.845 1.000 0.769 CB 1.092 14 residues pruned to eliminate duplicates Z: 16 7.851 1.920 0.555 0.376 0.800 0.400 CB 0.969 16 residues pruned to eliminate duplicates Z: 8 6.180 2.222 0.640 0.370 0.714 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 13 8.540 1.944 0.598 0.477 0.833 0.333 CB 0.975 13 residues pruned to eliminate duplicates Z: 15 10.212 2.133 0.299 0.635 0.714 0.571 CB 1.215 15 residues pruned to eliminate duplicates Z: 11 8.347 2.141 0.646 0.586 0.900 0.400 CB 0.766 11 residues pruned to eliminate duplicates Z: 14 9.095 2.005 0.484 0.439 0.923 0.385 CB 0.978 14 residues pruned to eliminate duplicates Z: 10 16.454 2.171 0.825 0.732 0.889 0.444 CB 1.264 8 residues pruned to eliminate duplicates Z: 11 14.581 2.047 0.324 0.747 1.000 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 23 14.481 2.099 0.245 0.553 0.955 0.545 CB 1.175 23 residues pruned to eliminate duplicates Z: 12 13.274 1.890 0.867 0.703 0.818 0.636 CB 1.152 12 residues pruned to eliminate duplicates Z: 8 25.546 2.260 1.389 0.838 1.000 0.714 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 12.992 2.183 0.726 0.856 0.857 0.714 N 1.121 8 residues pruned to eliminate duplicates Z: 12 15.859 2.002 0.474 0.648 1.000 0.545 N 1.411 12 residues pruned to eliminate duplicates Z: 12 14.928 1.994 0.624 0.625 1.000 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 12.525 1.956 0.381 0.624 0.917 0.583 CB 1.299 13 residues pruned to eliminate duplicates Z: 8 11.167 1.914 0.695 0.448 1.000 0.286 CB 1.372 8 residues pruned to eliminate duplicates Z: 10 9.529 1.933 0.537 0.484 0.889 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 9 7.404 2.008 0.236 0.507 0.875 0.500 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 10.041 1.857 0.675 0.526 0.875 0.500 CB 1.271 9 residues pruned to eliminate duplicates Z: 13 6.675 1.734 0.124 0.478 0.917 0.667 CB 1.104 13 residues pruned to eliminate duplicates 6 1.592 1.668 0.105 0.272 0.600 0.200 N 0.834 ? Z: 6 2.489 1.735 0.997 0.243 0.600 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 10 8.418 1.881 0.806 0.700 0.667 0.333 CB 1.032 10 residues pruned to eliminate duplicates Z: 20 4.450 1.907 0.327 0.164 0.684 0.316 CB 0.889 Z: 7 4.451 1.567 0.439 0.307 1.000 0.667 CB 0.998 6 residues pruned to eliminate duplicates Z: 10 9.667 2.173 0.386 0.607 0.778 0.444 CB 1.242 Z: 7 11.795 2.373 0.480 0.821 1.000 0.500 CB 1.038 18 residues pruned to eliminate duplicates Z: 8 9.171 2.238 0.697 0.847 1.000 0.571 CB 0.678 12 residues pruned to eliminate duplicates Z: 7 15.112 2.277 0.857 0.749 1.000 0.667 CB 1.168 16 residues pruned to eliminate duplicates Z: 10 9.252 2.115 0.729 0.770 0.889 0.667 CB 0.747 10 residues pruned to eliminate duplicates Z: 6 11.641 2.399 0.672 0.627 0.800 0.800 CB 1.440 6 residues pruned to eliminate duplicates Z: 12 17.357 2.318 0.507 0.487 0.909 0.455 CB 1.670 20 residues pruned to eliminate duplicates Z: 7 16.656 2.410 0.763 0.656 1.000 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 14 8.751 2.148 0.408 0.256 0.846 0.385 CB 1.254 14 residues pruned to eliminate duplicates Z: 18 9.323 2.075 0.568 0.155 0.882 0.353 CB 1.203 18 residues pruned to eliminate duplicates Z: 22 14.985 2.248 0.447 0.394 0.810 0.286 CB 1.389 22 residues pruned to eliminate duplicates Z: 9 4.413 1.773 -0.031 0.348 0.750 0.125 N 1.429 9 residues pruned to eliminate duplicates Z: 13 6.509 2.016 0.336 0.238 0.667 0.250 CB 1.419 13 residues pruned to eliminate duplicates Z: 19 15.075 2.154 0.768 0.494 0.667 0.333 CB 1.408 19 residues pruned to eliminate duplicates Z: 16 24.156 2.223 0.581 0.749 0.933 0.800 CB 1.522 16 residues pruned to eliminate duplicates Z: 18 30.566 2.344 0.748 0.799 0.941 0.765 CB 1.480 18 residues pruned to eliminate duplicates Z: 20 24.567 2.194 0.548 0.740 0.947 0.579 CB 1.413 22 residues pruned to eliminate duplicates Z: 18 26.256 2.288 0.290 0.854 1.000 0.882 CB 1.594 18 residues pruned to eliminate duplicates Z: 16 24.829 2.373 0.372 0.710 0.933 0.667 CB 1.742 16 residues pruned to eliminate duplicates Z: 17 31.083 2.401 0.471 0.842 1.000 1.000 CB 1.640 18 residues pruned to eliminate duplicates Z: 17 30.246 2.386 0.491 0.801 1.000 0.938 CB 1.634 17 residues pruned to eliminate duplicates Z: 17 29.141 2.381 0.520 0.798 1.000 0.812 CB 1.550 17 residues pruned to eliminate duplicates Z: 17 29.293 2.354 0.707 0.710 0.875 0.562 CB 1.721 17 residues pruned to eliminate duplicates Z: 18 28.559 2.345 0.484 0.818 1.000 0.882 CB 1.510 18 residues pruned to eliminate duplicates Z: 18 26.767 2.388 0.288 0.830 1.000 0.765 CB 1.586 18 residues pruned to eliminate duplicates Z: 18 20.600 2.171 0.541 0.656 0.824 0.706 CB 1.569 15 residues pruned to eliminate duplicates Z: 21 32.443 2.284 0.552 0.851 1.000 0.900 CB 1.514 21 residues pruned to eliminate duplicates Z: 22 31.866 2.201 0.519 0.848 1.000 0.857 CB 1.543 22 residues pruned to eliminate duplicates Z: 22 21.095 2.119 0.448 0.717 0.857 0.762 CB 1.438 22 residues pruned to eliminate duplicates 204 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 6 D: 10 E: 7 F: 12 G: 8 H: 12 I: 6 J: 9 K: 9 L: 8 M: 9 N: 7 O: 12 P: 12 Q: 28 R: 28 CC for partial structure against native data = 12.26 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.578, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.689, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.654, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3514 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 662 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 21.695 2.316 0.162 0.804 1.000 0.875 CB 1.546 B: 20 23.140 2.115 0.386 0.796 0.947 0.737 CB 1.476 17 residues pruned to eliminate duplicates C: 13 16.570 2.252 0.535 0.646 0.750 0.667 CB 1.609 D: 10 18.457 2.389 0.478 0.824 0.889 0.778 CB 1.481 12 residues pruned to eliminate duplicates E: 11 19.733 2.393 0.491 0.756 0.900 0.600 CB 1.547 12 residues pruned to eliminate duplicates F: 10 8.495 2.184 0.160 0.509 0.778 0.778 CB 1.425 G: 7 6.811 2.031 0.365 0.633 0.833 0.500 CB 1.062 H: 7 16.880 2.450 0.259 0.653 1.000 0.500 CB 1.937 6 residues pruned to eliminate duplicates I: 11 18.724 2.373 0.611 0.610 0.800 0.600 CB 1.744 12 residues pruned to eliminate duplicates J: 13 4.936 1.798 0.133 0.296 0.833 0.417 CB 1.055 13 residues pruned to eliminate duplicates K: 11 19.622 2.389 0.413 0.803 0.900 0.800 N 1.568 11 residues pruned to eliminate duplicates L: 22 21.649 2.172 0.368 0.800 0.905 0.667 CB 1.352 22 residues pruned to eliminate duplicates M: 10 7.524 2.089 0.077 0.517 0.778 0.778 CB 1.408 10 residues pruned to eliminate duplicates N: 9 6.633 2.176 -0.007 0.468 0.750 0.500 CB 1.494 9 residues pruned to eliminate duplicates O: 16 18.085 2.003 0.501 0.809 0.933 0.867 CB 1.272 P: 18 17.821 2.225 0.105 0.815 0.941 0.706 CB 1.420 18 residues pruned to eliminate duplicates Q: 7 4.927 1.689 -0.021 0.558 0.833 0.500 O 1.380 7 residues pruned to eliminate duplicates R: 15 10.377 1.850 0.162 0.881 0.929 0.929 CB 1.006 S: 11 16.480 2.116 0.416 0.692 1.000 0.900 CB 1.458 T: 9 8.627 2.104 0.446 0.474 0.875 0.625 CB 1.176 U: 8 5.233 1.874 0.186 0.470 0.714 0.143 CB 1.285 V: 10 6.690 2.065 0.096 0.490 0.667 0.444 CB 1.492 9 residues pruned to eliminate duplicates W: 10 12.643 1.853 0.403 0.804 0.889 0.889 CB 1.399 10 residues pruned to eliminate duplicates X: 8 5.087 1.658 0.710 0.778 0.714 0.714 O 0.743 Y: 8 9.189 1.812 0.419 0.590 0.857 0.429 CA 1.446 Z: 9 10.715 1.913 0.644 0.340 1.000 0.625 CB 1.434 Z: 11 12.305 1.809 0.662 0.762 0.900 0.700 CB 1.139 Z: 7 4.351 1.728 0.368 0.814 1.000 0.667 CB 0.572 7 residues pruned to eliminate duplicates Z: 6 4.762 1.669 0.483 0.454 0.800 0.400 CB 1.127 Z: 7 6.147 2.041 -0.063 0.457 1.000 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 6 5.917 2.124 0.678 0.763 0.600 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 5.856 2.190 0.868 0.839 1.000 0.800 CB 0.478 Z: 9 13.135 1.880 0.342 0.860 1.000 0.750 N 1.354 7 residues pruned to eliminate duplicates Z: 13 4.516 1.811 0.027 0.371 0.833 0.417 CB 0.966 13 residues pruned to eliminate duplicates Z: 11 5.787 1.773 0.557 0.377 0.700 0.300 CB 1.080 7 residues pruned to eliminate duplicates Z: 10 12.827 1.892 0.800 0.507 0.889 0.667 N 1.402 10 residues pruned to eliminate duplicates Z: 6 3.149 1.278 1.065 0.476 0.600 0.400 N 0.911 Z: 7 3.193 1.481 0.454 0.396 0.833 0.500 CB 0.811 Z: 6 16.502 2.357 0.373 0.645 1.000 0.600 N 1.992 9 residues pruned to eliminate duplicates Z: 9 10.508 1.782 0.453 0.645 0.875 0.500 CB 1.433 Z: 12 13.985 1.935 0.505 0.808 0.727 0.636 CB 1.522 12 residues pruned to eliminate duplicates Z: 13 4.752 1.579 0.079 0.470 0.917 0.500 CB 0.906 Z: 11 6.750 1.866 0.441 0.866 1.000 0.900 CB 0.581 11 residues pruned to eliminate duplicates 6 0.875 1.259 0.257 0.299 0.400 0.400 C 0.773 ? Z: 12 10.732 2.126 0.400 0.752 0.818 0.545 CB 1.062 7 1.372 1.498 0.696 0.340 0.500 0.333 CB 0.525 ? Z: 6 4.127 1.860 0.604 0.451 0.800 0.800 CB 0.813 Z: 6 3.052 1.884 -0.025 0.466 1.000 0.400 CB 0.769 Z: 9 3.070 1.897 -0.065 0.319 1.000 0.500 CB 0.748 9 residues pruned to eliminate duplicates Z: 10 5.211 1.661 0.449 0.512 0.667 0.444 N 1.070 Z: 6 8.452 2.204 0.542 0.735 0.800 0.600 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 12.356 2.115 0.841 0.743 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 6.042 1.698 0.416 0.521 0.714 0.429 CB 1.301 Z: 6 9.200 1.817 0.513 0.558 1.000 0.400 C 1.415 Z: 6 6.193 1.449 0.660 0.697 1.000 0.800 CB 0.962 6 residues pruned to eliminate duplicates Z: 7 5.334 1.846 0.377 0.454 0.667 0.667 C 1.347 Z: 8 3.961 1.837 0.657 0.336 0.714 0.429 CB 0.823 Z: 8 5.941 2.136 0.263 0.635 0.857 0.571 CB 0.856 6 residues pruned to eliminate duplicates Z: 6 3.488 1.834 -0.154 0.601 0.800 0.600 CB 1.141 Z: 10 9.825 2.038 0.746 0.745 0.889 0.556 CB 0.832 6 1.983 1.818 -0.034 0.329 0.800 0.400 CB 0.762 ? Z: 8 11.192 1.934 0.872 0.629 1.000 0.571 CB 1.035 8 residues pruned to eliminate duplicates Z: 6 4.730 1.476 0.647 0.423 0.800 0.600 C 1.179 Z: 13 6.266 1.543 0.375 0.512 0.750 0.333 CB 1.124 Z: 8 2.788 1.506 0.176 0.350 0.714 0.429 CB 0.980 8 residues pruned to eliminate duplicates Z: 9 6.169 1.806 0.257 0.368 0.750 0.500 N 1.476 Z: 11 7.854 1.827 0.841 0.424 0.600 0.400 CB 1.332 Z: 10 9.567 1.851 0.136 0.772 1.000 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 6 4.141 1.334 0.014 0.832 1.000 0.800 N 1.027 Z: 12 7.214 1.843 -0.064 0.552 0.909 0.545 CB 1.319 12 residues pruned to eliminate duplicates Z: 6 3.933 1.720 0.860 0.789 0.800 0.400 CB 0.533 Z: 12 7.939 1.881 0.403 0.690 0.727 0.455 CB 1.048 12 residues pruned to eliminate duplicates Z: 9 4.305 1.645 0.145 0.487 0.875 0.500 CB 0.935 7 residues pruned to eliminate duplicates Z: 6 2.060 1.829 -0.116 0.536 1.000 0.200 CB 0.550 Z: 9 3.052 1.596 0.219 0.335 0.750 0.500 CB 0.886 Z: 12 3.437 1.494 0.426 0.200 0.636 0.182 CB 1.092 Z: 6 4.623 1.756 -0.054 0.640 0.800 0.600 O 1.363 4 residues pruned to eliminate duplicates Z: 6 2.389 1.587 0.058 0.425 1.000 0.400 CB 0.688 Z: 15 12.907 1.945 0.482 0.473 0.786 0.500 CB 1.565 25 residues pruned to eliminate duplicates Z: 11 11.764 2.034 0.500 0.462 0.800 0.400 CB 1.585 11 residues pruned to eliminate duplicates Z: 6 3.078 1.666 0.244 0.277 0.800 0.400 N 1.068 Z: 10 5.767 1.749 0.387 0.507 0.667 0.444 CB 1.181 9 residues pruned to eliminate duplicates Z: 6 5.548 1.927 0.361 0.725 1.000 0.600 CB 0.772 6 residues pruned to eliminate duplicates Z: 13 4.906 1.689 0.273 0.367 0.750 0.333 CB 1.013 12 residues pruned to eliminate duplicates Z: 6 2.278 1.687 0.015 0.592 0.800 0.400 CB 0.681 Z: 10 2.912 1.908 0.491 0.234 0.556 0.222 CB 0.837 10 residues pruned to eliminate duplicates Z: 6 4.896 1.809 0.180 0.672 0.800 0.400 CB 1.094 Z: 6 6.163 1.775 0.448 0.821 0.800 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 7 4.161 1.646 -0.136 0.502 0.833 0.333 CB 1.430 Z: 6 2.267 1.584 0.493 0.466 0.800 0.400 CB 0.555 Z: 8 6.771 1.560 0.925 0.264 1.000 0.714 N 1.116 Z: 9 7.374 1.854 0.944 0.346 0.625 0.250 CB 1.368 Z: 9 7.840 1.586 0.664 0.503 1.000 0.500 N 1.046 8 residues pruned to eliminate duplicates Z: 8 7.804 2.018 0.434 0.774 1.000 0.571 CB 0.801 8 residues pruned to eliminate duplicates Z: 8 4.907 1.750 0.368 0.229 0.714 0.286 CA 1.488 Z: 8 4.510 1.779 0.147 0.398 0.857 0.571 CB 1.085 7 residues pruned to eliminate duplicates Z: 6 6.314 1.597 0.514 0.675 1.000 0.600 CB 0.994 Z: 15 19.407 1.988 0.848 0.701 0.857 0.429 CB 1.372 15 residues pruned to eliminate duplicates Z: 8 12.479 2.098 0.412 0.807 0.857 0.286 CB 1.421 Z: 8 2.531 1.612 0.743 0.162 0.571 0.286 CB 0.901 Z: 9 3.814 1.695 0.480 0.375 0.625 0.375 CB 0.983 Z: 7 2.665 1.561 0.344 0.376 0.667 0.333 N 0.888 Z: 6 2.013 1.172 0.001 0.334 1.000 0.400 CB 0.920 Z: 6 5.404 1.460 0.694 0.537 1.000 0.600 N 0.943 Z: 8 8.272 2.058 0.496 0.778 0.714 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 10.366 1.982 0.121 0.745 1.000 0.714 CB 1.416 9 residues pruned to eliminate duplicates 8 1.657 1.117 0.082 0.282 0.857 0.429 O 0.773 ? Z: 8 6.391 1.942 0.154 0.651 0.714 0.571 CB 1.311 8 residues pruned to eliminate duplicates 8 1.648 1.607 0.641 0.143 0.429 0.286 CB 0.857 ? Z: 6 2.945 1.559 0.020 0.179 1.000 0.600 CB 1.220 Z: 7 4.010 1.396 0.648 0.457 1.000 0.500 CB 0.744 Z: 6 2.911 1.336 0.299 0.422 0.800 0.400 CA 1.017 Z: 8 2.997 1.646 0.227 0.605 0.714 0.571 CB 0.711 Z: 7 2.216 1.287 0.188 0.268 0.667 0.333 N 1.156 Z: 6 5.559 1.584 1.012 0.633 0.800 0.400 CA 0.861 Z: 21 25.751 2.205 0.444 0.806 1.000 0.800 CB 1.384 20 residues pruned to eliminate duplicates Z: 11 3.691 1.446 0.305 0.690 0.800 0.500 CB 0.650 Z: 7 2.186 1.114 0.175 0.554 0.833 0.333 C 0.776 Z: 6 3.200 1.273 0.683 0.399 0.800 0.600 CB 0.929 Z: 14 6.698 1.834 0.433 0.421 0.692 0.308 CB 1.108 5 residues pruned to eliminate duplicates Z: 6 3.641 1.456 0.281 0.429 0.800 0.600 CA 1.175 6 residues pruned to eliminate duplicates Z: 7 2.616 1.661 0.149 0.383 0.833 0.333 CB 0.760 6 1.260 1.439 -0.295 0.612 0.800 0.200 CB 0.624 ? Z: 6 7.127 1.637 1.201 0.439 0.800 0.400 CB 1.178 Z: 7 2.488 1.482 0.503 0.250 0.833 0.500 CB 0.730 Z: 6 2.657 1.320 0.402 0.473 0.600 0.600 O 1.099 Z: 6 5.656 1.611 1.323 0.430 0.800 0.800 CB 0.909 Z: 9 8.328 1.970 0.110 0.502 1.000 0.625 CB 1.343 Z: 22 20.035 2.080 0.514 0.730 0.857 0.571 CB 1.317 22 residues pruned to eliminate duplicates Z: 8 8.790 1.793 0.314 0.623 1.000 0.714 CB 1.256 Z: 8 2.857 1.500 0.602 0.286 0.714 0.429 N 0.801 Z: 6 2.343 1.096 0.210 0.386 1.000 0.400 CB 0.892 Z: 11 3.409 1.686 0.694 0.203 0.500 0.100 CB 1.074 Z: 6 3.585 1.365 1.022 0.297 0.800 0.400 N 0.911 Using tripeptides from previous cycle as seeds Z: 12 8.808 2.065 0.048 0.359 0.909 0.455 CB 1.572 Z: 6 3.323 1.715 0.115 0.220 0.800 0.400 CB 1.350 6 residues pruned to eliminate duplicates Z: 13 8.372 1.999 0.116 0.392 0.917 0.500 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 4.508 1.885 -0.091 0.352 1.000 0.800 CB 1.382 6 residues pruned to eliminate duplicates Z: 12 10.131 2.034 0.199 0.364 1.000 0.455 CB 1.450 13 residues pruned to eliminate duplicates Z: 6 4.188 1.486 0.906 0.325 0.800 0.400 N 1.002 Z: 6 2.886 1.387 0.320 0.382 0.800 0.800 N 1.000 Z: 10 8.116 1.795 0.195 0.563 0.889 0.667 O 1.334 10 residues pruned to eliminate duplicates Z: 7 6.160 1.644 0.507 0.558 1.000 0.500 O 0.959 7 residues pruned to eliminate duplicates Z: 9 11.438 1.833 0.462 0.707 1.000 0.375 CB 1.250 9 residues pruned to eliminate duplicates Z: 11 7.475 1.751 0.958 0.573 0.700 0.600 CB 0.918 11 residues pruned to eliminate duplicates Z: 8 9.830 1.904 0.680 0.664 0.857 0.143 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 3.965 1.475 0.830 0.348 1.000 0.167 CB 0.708 7 residues pruned to eliminate duplicates Z: 6 7.150 1.866 0.092 0.617 1.000 0.800 N 1.405 11 residues pruned to eliminate duplicates Z: 6 2.265 1.438 -0.110 0.369 1.000 0.600 CB 0.910 Z: 6 3.975 2.023 -0.338 0.534 1.000 0.800 CB 1.283 6 residues pruned to eliminate duplicates Z: 8 9.637 2.310 0.008 0.536 0.857 0.857 CB 1.762 10 residues pruned to eliminate duplicates Z: 6 3.676 1.682 0.291 0.408 0.800 0.200 N 1.042 6 residues pruned to eliminate duplicates Z: 8 9.060 2.264 0.232 0.394 0.857 0.714 CB 1.603 10 residues pruned to eliminate duplicates Z: 9 3.564 1.210 0.727 0.326 1.000 0.375 CB 0.729 Z: 7 3.683 1.661 0.090 0.541 1.000 0.667 CB 0.798 Z: 8 3.398 1.673 0.264 0.468 0.714 0.143 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 3.917 1.714 0.137 0.448 1.000 0.167 CB 0.866 7 residues pruned to eliminate duplicates Z: 7 10.857 1.900 0.174 0.791 1.000 0.500 CB 1.539 Z: 9 10.462 1.873 0.430 0.705 0.875 0.750 CB 1.311 7 residues pruned to eliminate duplicates Z: 8 11.016 1.984 0.175 0.690 1.000 0.429 CB 1.502 9 residues pruned to eliminate duplicates Z: 8 5.462 1.793 0.110 0.555 0.714 0.286 O 1.376 8 residues pruned to eliminate duplicates Z: 7 13.697 2.009 0.339 0.749 1.000 0.667 O 1.664 15 residues pruned to eliminate duplicates Z: 7 7.789 1.806 0.563 0.471 0.833 0.333 CB 1.392 Z: 9 6.339 1.642 0.962 0.559 0.625 0.250 N 1.051 8 residues pruned to eliminate duplicates Z: 8 7.421 1.684 0.848 0.618 0.857 0.286 CA 0.940 8 residues pruned to eliminate duplicates Z: 7 5.753 1.635 0.797 0.666 0.667 0.333 N 1.028 7 residues pruned to eliminate duplicates Z: 6 3.458 1.639 0.550 0.288 1.000 0.600 CB 0.773 6 residues pruned to eliminate duplicates Z: 10 5.639 1.578 0.596 0.485 0.667 0.333 CA 1.136 10 residues pruned to eliminate duplicates Z: 6 9.719 1.965 0.178 0.833 1.000 0.800 N 1.409 Z: 6 7.614 1.822 0.222 0.674 1.000 0.800 N 1.303 6 residues pruned to eliminate duplicates Z: 6 4.512 1.843 0.278 0.444 0.600 0.200 N 1.514 6 residues pruned to eliminate duplicates Z: 7 4.209 1.617 0.759 0.250 0.833 0.167 O 0.967 7 residues pruned to eliminate duplicates Z: 6 6.008 1.902 0.143 0.684 0.800 0.200 O 1.304 6 residues pruned to eliminate duplicates Z: 6 7.617 2.184 0.742 0.668 0.800 0.400 N 0.958 6 residues pruned to eliminate duplicates Z: 6 4.971 2.346 0.068 0.641 0.800 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 9 9.155 2.141 0.062 0.620 1.000 0.750 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 10.223 2.283 0.140 0.812 0.857 0.714 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 10.961 2.284 0.166 0.818 0.857 0.714 CB 1.378 8 residues pruned to eliminate duplicates Z: 8 11.950 2.148 0.557 0.747 0.857 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 4.855 2.117 0.602 0.559 0.500 0.250 N 0.955 9 residues pruned to eliminate duplicates Z: 7 2.172 1.863 0.756 0.134 0.667 0.333 N 0.642 Z: 12 29.370 2.406 0.638 0.738 1.000 0.909 CB 1.815 10 residues pruned to eliminate duplicates Z: 9 15.795 1.991 0.785 0.597 0.875 0.500 N 1.638 9 residues pruned to eliminate duplicates Z: 8 12.560 1.985 0.515 0.608 0.857 0.429 N 1.662 8 residues pruned to eliminate duplicates Z: 13 21.617 2.347 0.402 0.696 0.917 0.750 CB 1.730 13 residues pruned to eliminate duplicates Z: 12 26.707 2.374 0.856 0.698 0.909 0.818 CB 1.678 12 residues pruned to eliminate duplicates Z: 13 21.882 2.263 0.593 0.601 1.000 0.667 N 1.592 13 residues pruned to eliminate duplicates Z: 12 21.568 2.413 0.430 0.667 1.000 0.727 N 1.616 12 residues pruned to eliminate duplicates Z: 12 20.883 2.459 0.354 0.678 0.909 0.636 N 1.766 12 residues pruned to eliminate duplicates Z: 15 15.588 2.183 0.333 0.522 0.857 0.571 CB 1.634 15 residues pruned to eliminate duplicates Z: 12 27.046 2.409 0.578 0.691 1.000 0.636 CB 1.801 11 residues pruned to eliminate duplicates Z: 13 19.114 2.033 0.629 0.806 0.917 0.833 CB 1.391 13 residues pruned to eliminate duplicates Z: 11 13.198 1.935 0.343 0.620 0.900 0.400 CB 1.593 12 residues pruned to eliminate duplicates Z: 16 17.303 1.998 0.425 0.774 1.000 0.533 CB 1.232 15 residues pruned to eliminate duplicates Z: 9 11.329 2.056 0.343 0.774 0.750 0.375 CB 1.519 9 residues pruned to eliminate duplicates Z: 11 12.099 1.993 0.551 0.573 0.800 0.500 CB 1.443 11 residues pruned to eliminate duplicates Z: 14 9.877 1.919 0.569 0.415 0.846 0.231 CB 1.175 14 residues pruned to eliminate duplicates Z: 14 8.974 1.944 0.476 0.417 0.692 0.462 CB 1.367 14 residues pruned to eliminate duplicates Z: 17 13.540 2.064 0.503 0.602 0.875 0.312 CB 1.132 17 residues pruned to eliminate duplicates Z: 12 6.913 2.076 0.306 0.460 0.909 0.727 CB 0.881 12 residues pruned to eliminate duplicates Z: 13 9.879 2.055 0.465 0.535 0.917 0.417 CB 0.998 13 residues pruned to eliminate duplicates Z: 11 9.665 2.057 0.260 0.610 0.900 0.400 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 5.616 2.059 0.274 0.670 0.700 0.400 CB 0.826 11 residues pruned to eliminate duplicates Z: 11 6.861 2.137 0.407 0.600 1.000 0.500 CB 0.657 11 residues pruned to eliminate duplicates Z: 14 7.837 1.993 0.182 0.457 0.846 0.462 CB 1.139 14 residues pruned to eliminate duplicates Z: 13 3.312 1.760 0.489 0.261 0.500 0.167 CB 0.959 13 residues pruned to eliminate duplicates Z: 14 6.019 1.955 0.252 0.470 0.846 0.538 CB 0.830 14 residues pruned to eliminate duplicates Z: 10 6.783 2.035 0.110 0.385 1.000 0.333 CB 1.130 10 residues pruned to eliminate duplicates Z: 18 7.698 1.990 0.201 0.392 0.765 0.294 CB 1.145 27 residues pruned to eliminate duplicates Z: 10 18.327 2.110 0.853 0.807 1.000 0.667 N 1.195 10 residues pruned to eliminate duplicates Z: 10 15.839 2.194 0.726 0.724 0.889 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 18.364 2.177 0.726 0.767 1.000 1.000 CB 1.364 9 residues pruned to eliminate duplicates Z: 22 14.730 2.052 0.490 0.512 0.762 0.381 CB 1.363 22 residues pruned to eliminate duplicates Z: 12 14.748 2.022 0.347 0.661 0.909 0.545 CB 1.547 12 residues pruned to eliminate duplicates Z: 11 17.628 2.090 0.819 0.724 0.900 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 18 13.316 2.094 0.689 0.475 0.824 0.471 CB 1.137 18 residues pruned to eliminate duplicates Z: 24 15.302 2.023 0.519 0.518 0.870 0.348 CB 1.173 24 residues pruned to eliminate duplicates Z: 10 8.142 1.947 0.572 0.559 0.889 0.333 CB 0.943 Z: 8 5.415 2.031 0.697 0.278 0.714 0.571 CB 1.068 5 residues pruned to eliminate duplicates Z: 6 12.154 2.224 0.685 0.742 1.000 0.600 CB 1.168 6 residues pruned to eliminate duplicates Z: 10 7.190 2.071 0.521 0.461 0.778 0.556 CB 1.018 14 residues pruned to eliminate duplicates Z: 20 21.863 2.320 0.633 0.483 0.947 0.684 CB 1.421 20 residues pruned to eliminate duplicates Z: 15 8.826 2.040 0.310 0.251 0.929 0.357 CB 1.266 14 residues pruned to eliminate duplicates Z: 17 24.051 2.299 0.519 0.770 0.875 0.812 CB 1.549 31 residues pruned to eliminate duplicates Z: 15 25.862 2.446 0.472 0.791 1.000 0.714 CB 1.487 15 residues pruned to eliminate duplicates Z: 9 5.365 2.082 0.196 0.418 0.500 0.250 CB 1.659 9 residues pruned to eliminate duplicates Z: 8 6.556 1.876 0.332 0.721 0.714 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 19 16.986 2.093 0.614 0.615 0.778 0.444 CB 1.366 19 residues pruned to eliminate duplicates Z: 14 25.023 2.430 0.533 0.780 1.000 0.615 CB 1.456 14 residues pruned to eliminate duplicates Z: 15 16.933 2.186 0.599 0.583 0.714 0.571 CB 1.674 15 residues pruned to eliminate duplicates Z: 21 20.760 2.205 0.313 0.697 0.800 0.750 CB 1.674 21 residues pruned to eliminate duplicates Z: 18 23.764 2.336 0.231 0.775 0.941 0.824 CB 1.670 18 residues pruned to eliminate duplicates Z: 16 13.965 2.167 0.434 0.492 0.867 0.533 CB 1.349 16 residues pruned to eliminate duplicates Z: 16 16.897 2.337 0.241 0.753 0.800 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 17 19.992 2.299 0.448 0.727 0.812 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 14 22.139 2.488 0.384 0.708 0.923 0.615 CB 1.599 14 residues pruned to eliminate duplicates Z: 18 15.705 2.189 0.119 0.589 0.882 0.529 CB 1.618 18 residues pruned to eliminate duplicates Z: 14 17.899 2.348 0.543 0.564 0.846 0.615 CB 1.522 14 residues pruned to eliminate duplicates Z: 9 4.001 2.018 0.201 0.448 0.750 0.625 CB 0.821 9 residues pruned to eliminate duplicates Z: 17 24.320 2.279 0.441 0.741 1.000 0.938 CB 1.491 17 residues pruned to eliminate duplicates Z: 20 15.972 2.107 0.368 0.496 1.000 0.526 CB 1.277 20 residues pruned to eliminate duplicates Z: 8 7.956 1.953 0.398 0.653 0.857 0.857 CB 1.114 8 residues pruned to eliminate duplicates 207 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 6 D: 13 E: 8 F: 8 G: 6 H: 12 I: 6 J: 11 K: 7 L: 6 M: 9 N: 9 O: 8 P: 6 Q: 13 R: 28 S: 32 CC for partial structure against native data = 12.00 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.585, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3485 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 636 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 17.811 2.183 0.230 0.752 0.833 0.722 CB 1.498 B: 11 10.472 2.085 0.224 0.507 0.800 0.600 CB 1.610 C: 9 8.357 2.086 0.887 0.700 0.875 0.750 CB 0.715 D: 9 9.573 2.253 0.068 0.510 0.875 0.625 CB 1.592 9 residues pruned to eliminate duplicates E: 9 9.112 2.159 0.171 0.758 1.000 0.625 CB 1.014 F: 10 9.393 2.097 0.486 0.632 0.778 0.556 CB 1.141 G: 15 15.967 2.294 0.060 0.790 0.786 0.714 CB 1.731 15 residues pruned to eliminate duplicates H: 8 9.423 1.906 0.308 0.810 1.000 0.714 CB 1.090 I: 6 5.640 1.876 0.661 0.678 0.600 0.600 CB 1.145 J: 11 10.844 2.049 0.296 0.693 0.900 0.400 N 1.203 9 residues pruned to eliminate duplicates K: 19 17.307 2.160 0.335 0.723 0.889 0.389 CB 1.302 19 residues pruned to eliminate duplicates L: 9 8.220 2.258 0.239 0.501 0.750 0.500 CB 1.384 9 residues pruned to eliminate duplicates M: 8 13.816 2.190 0.953 0.827 0.857 0.714 CB 1.073 8 residues pruned to eliminate duplicates N: 8 12.600 2.348 0.460 0.500 0.857 0.714 CB 1.621 9 residues pruned to eliminate duplicates O: 9 10.295 2.064 0.130 0.664 0.875 0.750 CB 1.533 8 residues pruned to eliminate duplicates P: 8 5.604 2.022 0.210 0.289 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates Q: 7 10.680 2.111 0.294 0.660 0.833 0.333 CB 1.652 R: 17 25.429 2.187 0.485 0.790 1.000 0.688 CB 1.517 18 residues pruned to eliminate duplicates S: 6 4.246 1.962 0.339 0.411 0.800 0.400 CB 0.992 T: 7 11.054 1.952 0.616 0.801 0.667 0.667 N 1.649 U: 7 13.588 2.234 0.403 0.534 1.000 0.333 N 1.711 7 residues pruned to eliminate duplicates V: 10 4.493 1.787 0.459 0.241 0.667 0.333 N 1.163 W: 10 4.117 1.887 0.021 0.377 0.556 0.444 CB 1.462 X: 6 2.195 1.739 0.212 0.787 0.800 0.800 CB 0.452 Y: 7 11.413 2.037 0.834 0.650 0.833 0.833 N 1.301 Z: 7 3.413 1.854 0.007 0.716 0.667 0.333 CB 0.920 6 residues pruned to eliminate duplicates Z: 9 11.385 1.885 0.486 0.731 1.000 0.750 N 1.167 9 residues pruned to eliminate duplicates Z: 13 8.427 2.004 0.582 0.804 0.833 0.667 CB 0.706 Z: 12 14.834 1.849 0.343 0.765 1.000 0.455 CB 1.424 Z: 9 15.601 2.122 0.632 0.858 0.750 0.750 CB 1.564 17 residues pruned to eliminate duplicates Z: 9 14.335 2.051 0.577 0.609 1.000 0.500 N 1.414 10 residues pruned to eliminate duplicates Z: 14 6.110 1.654 0.222 0.355 0.769 0.462 CB 1.275 Z: 9 3.261 1.995 0.107 0.317 0.875 0.500 CB 0.730 Z: 6 7.494 1.763 0.177 0.848 1.000 0.800 CB 1.199 Z: 12 15.612 2.134 0.362 0.712 1.000 0.545 CB 1.336 11 residues pruned to eliminate duplicates Z: 6 3.253 1.555 0.615 0.397 0.800 0.400 CB 0.807 Z: 9 7.668 1.685 0.451 0.549 1.000 0.250 CB 1.057 Z: 9 5.931 1.661 0.525 0.346 0.750 0.500 CB 1.305 Z: 9 13.010 2.154 0.386 0.647 0.875 0.750 CB 1.535 9 residues pruned to eliminate duplicates Z: 11 4.062 1.659 0.274 0.425 0.800 0.300 CB 0.822 Z: 8 8.469 2.423 0.093 0.528 0.714 0.714 CB 1.647 8 residues pruned to eliminate duplicates Z: 6 2.235 1.704 0.111 0.284 0.800 0.400 CB 0.842 Z: 6 4.609 1.868 0.007 0.445 0.800 0.600 N 1.451 Z: 10 2.341 1.644 0.559 0.224 0.556 0.222 N 0.758 Z: 6 3.929 2.099 -0.217 0.668 0.800 0.400 CB 1.144 Z: 9 12.936 2.187 0.452 0.779 1.000 0.875 CB 1.126 10 residues pruned to eliminate duplicates Z: 7 5.573 1.696 -0.031 0.662 0.833 0.667 O 1.429 Z: 6 6.432 1.896 0.066 0.800 1.000 1.000 N 1.095 Z: 7 8.068 2.090 0.289 0.811 0.833 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 12 8.152 1.997 0.429 0.348 0.818 0.545 CB 1.242 Z: 11 13.851 1.934 0.406 0.780 1.000 0.600 CB 1.259 10 residues pruned to eliminate duplicates Z: 9 15.022 1.853 0.933 0.546 1.000 0.625 CA 1.418 8 residues pruned to eliminate duplicates Z: 6 3.614 1.531 0.763 0.290 0.600 0.400 N 1.263 Z: 11 6.167 1.759 0.218 0.580 0.700 0.300 CB 1.204 11 residues pruned to eliminate duplicates Z: 13 5.894 1.721 0.236 0.404 0.750 0.583 CB 1.180 6 residues pruned to eliminate duplicates Z: 10 5.798 1.934 0.517 0.336 0.556 0.444 CB 1.418 Z: 7 7.896 1.769 0.826 0.683 1.000 0.667 CB 0.843 Z: 10 12.224 2.124 0.345 0.547 0.889 0.667 CB 1.532 19 residues pruned to eliminate duplicates Z: 6 8.100 2.338 0.103 0.556 1.000 0.600 CB 1.330 6 residues pruned to eliminate duplicates Z: 12 11.100 1.847 0.373 0.637 0.818 0.545 N 1.419 12 residues pruned to eliminate duplicates Z: 10 5.182 1.881 0.488 0.350 0.556 0.222 CB 1.306 Z: 6 6.051 1.716 0.014 0.771 1.000 0.800 CB 1.224 5 residues pruned to eliminate duplicates Z: 6 3.651 1.481 -0.113 0.724 1.000 0.600 N 1.015 Z: 14 5.740 1.759 0.541 0.289 0.615 0.385 CB 1.209 14 residues pruned to eliminate duplicates 6 1.126 1.910 0.191 0.466 0.600 0.400 CB 0.382 ? Z: 13 13.112 1.722 0.561 0.743 0.917 0.500 CB 1.235 Z: 7 3.581 1.854 -0.073 0.443 0.833 0.500 N 1.083 Z: 12 7.953 1.972 0.141 0.433 0.818 0.455 CB 1.396 12 residues pruned to eliminate duplicates Z: 9 13.489 2.007 0.409 0.888 0.875 0.750 N 1.389 9 residues pruned to eliminate duplicates Z: 13 14.294 2.306 0.273 0.583 0.917 0.583 CB 1.415 12 residues pruned to eliminate duplicates Z: 7 6.025 1.812 0.477 0.656 0.667 0.333 CB 1.192 Z: 6 3.359 1.776 0.664 0.165 0.800 0.200 N 0.955 Z: 10 5.618 1.782 -0.040 0.452 1.000 0.444 CB 1.150 10 residues pruned to eliminate duplicates Z: 6 5.140 1.821 0.034 0.503 1.000 0.600 N 1.217 Z: 7 5.817 1.729 0.275 0.717 0.833 0.500 CB 1.062 Z: 6 4.235 1.970 -0.369 0.585 1.000 0.800 CB 1.404 Z: 9 6.945 1.741 0.452 0.423 0.875 0.500 N 1.203 9 residues pruned to eliminate duplicates Z: 6 4.258 1.322 0.811 0.419 0.800 0.600 N 1.082 Z: 6 4.609 1.611 0.035 0.688 1.000 0.800 CB 1.041 Z: 6 5.252 1.666 0.387 0.750 1.000 0.600 N 0.813 6 residues pruned to eliminate duplicates Z: 7 9.419 2.117 0.402 0.662 0.833 0.833 CB 1.338 7 residues pruned to eliminate duplicates Z: 6 8.235 1.802 0.394 0.642 1.000 0.400 CB 1.284 Z: 6 3.627 1.209 0.364 0.681 1.000 0.800 N 0.833 Z: 6 2.604 1.374 0.636 0.305 0.600 0.400 CA 1.073 Z: 9 3.002 1.255 0.843 0.482 0.875 0.500 N 0.534 Z: 8 7.543 1.721 0.261 0.613 0.857 0.857 CB 1.377 8 residues pruned to eliminate duplicates Z: 7 3.255 1.474 0.458 0.455 0.833 0.500 O 0.777 Z: 10 3.876 1.821 0.489 0.231 0.667 0.111 CB 0.977 Z: 6 5.177 1.245 0.800 0.639 0.800 0.600 N 1.134 Z: 10 2.950 1.209 0.326 0.289 0.889 0.556 N 0.875 Z: 8 5.688 1.757 -0.001 0.681 0.857 0.429 N 1.211 6 residues pruned to eliminate duplicates Z: 7 9.890 1.981 1.245 0.718 0.833 0.833 CB 0.894 7 residues pruned to eliminate duplicates Z: 11 3.691 1.302 0.099 0.395 1.000 0.400 CB 0.911 Z: 8 2.779 1.863 -0.188 0.455 0.714 0.286 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 6.833 1.855 0.121 0.358 0.900 0.400 CB 1.345 11 residues pruned to eliminate duplicates Z: 7 8.105 2.001 0.897 0.400 0.833 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 14 10.348 2.021 0.340 0.539 0.846 0.615 CB 1.205 19 residues pruned to eliminate duplicates Z: 7 3.576 1.527 0.545 0.316 0.833 0.333 CB 0.909 Z: 12 4.750 1.361 0.526 0.355 0.727 0.455 CB 1.109 Z: 7 2.872 1.286 0.192 0.339 0.833 0.500 O 1.094 Z: 6 2.857 1.417 0.168 0.433 0.800 0.400 N 1.035 Z: 13 4.746 1.921 -0.009 0.267 0.750 0.417 CB 1.251 13 residues pruned to eliminate duplicates Z: 9 14.545 2.040 0.317 0.761 1.000 0.625 CB 1.518 9 residues pruned to eliminate duplicates Z: 11 7.571 1.785 0.357 0.732 0.900 0.500 O 0.892 Z: 9 3.625 1.536 0.117 0.473 1.000 0.375 CB 0.767 Z: 6 2.420 1.560 0.772 0.167 0.800 0.400 CB 0.733 Z: 19 8.528 1.887 0.234 0.578 0.833 0.389 CB 0.961 14 residues pruned to eliminate duplicates Z: 9 7.142 1.992 0.312 0.533 0.750 0.625 CB 1.246 8 residues pruned to eliminate duplicates Z: 9 7.770 2.147 0.109 0.437 0.875 0.375 N 1.407 9 residues pruned to eliminate duplicates Z: 11 16.471 1.897 0.775 0.661 0.900 0.400 CB 1.480 13 residues pruned to eliminate duplicates Z: 6 5.454 1.757 0.206 0.733 1.000 1.000 O 0.933 Z: 6 2.694 1.454 0.325 0.295 0.800 0.600 N 0.983 Z: 6 4.382 1.840 0.230 0.651 1.000 0.600 CB 0.753 Z: 6 2.026 1.468 -0.122 0.274 1.000 0.400 N 0.909 6 0.770 1.508 -0.043 0.100 0.400 0.400 CB 0.995 ? Z: 9 8.477 1.719 0.777 0.389 0.875 0.500 O 1.261 10 residues pruned to eliminate duplicates Z: 13 5.048 1.629 0.420 0.197 0.833 0.500 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 2.552 1.162 -0.063 0.661 1.000 0.600 CB 0.903 Z: 9 14.733 2.318 0.277 0.757 0.875 0.750 N 1.599 9 residues pruned to eliminate duplicates Z: 13 10.873 1.925 0.679 0.597 0.917 0.667 CB 0.966 11 residues pruned to eliminate duplicates Z: 7 3.798 1.431 0.559 0.446 0.667 0.500 CB 1.103 Z: 9 3.576 1.777 0.235 0.149 0.875 0.375 CB 1.014 Z: 13 5.401 1.522 0.532 0.266 0.833 0.250 N 1.047 Z: 7 2.554 1.299 0.397 0.379 0.833 0.333 O 0.784 Z: 7 2.990 1.383 0.584 0.470 0.667 0.333 CB 0.862 Z: 8 4.207 1.243 0.638 0.764 0.714 0.571 O 0.865 Z: 8 5.132 1.733 0.345 0.387 0.857 0.571 N 1.095 7 residues pruned to eliminate duplicates Z: 11 10.600 2.014 0.208 0.561 0.800 0.700 CB 1.624 Z: 7 2.769 1.352 0.294 0.247 1.000 0.333 N 0.865 Z: 7 5.314 1.463 1.359 0.608 1.000 0.333 CB 0.567 Using tripeptides from previous cycle as seeds Z: 6 3.324 2.070 0.587 0.233 0.600 0.400 N 1.029 6 residues pruned to eliminate duplicates Z: 9 10.820 2.024 0.331 0.462 1.000 0.250 N 1.476 7 residues pruned to eliminate duplicates Z: 7 11.529 2.234 0.087 0.709 1.000 0.833 CB 1.602 8 residues pruned to eliminate duplicates Z: 7 10.352 2.214 0.080 0.603 1.000 0.667 CB 1.603 7 residues pruned to eliminate duplicates Z: 10 6.259 1.673 0.404 0.342 0.778 0.444 O 1.356 Z: 7 5.701 1.508 0.350 0.827 0.833 0.667 C 1.033 6 residues pruned to eliminate duplicates Z: 6 7.565 1.870 0.143 0.792 0.800 0.800 N 1.531 5 residues pruned to eliminate duplicates Z: 6 10.039 1.815 0.454 0.789 1.000 0.600 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 8.420 1.782 0.187 0.602 1.000 0.714 CB 1.366 7 residues pruned to eliminate duplicates Z: 8 11.495 1.842 0.547 0.588 1.000 0.571 N 1.401 9 residues pruned to eliminate duplicates Z: 9 9.242 1.731 0.447 0.610 0.875 0.625 N 1.343 9 residues pruned to eliminate duplicates Z: 6 6.154 2.062 -0.037 0.587 1.000 0.400 N 1.275 6 residues pruned to eliminate duplicates Z: 8 9.255 1.738 0.247 0.725 1.000 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 7 4.488 1.694 0.280 0.352 0.833 0.333 CB 1.191 Z: 6 5.472 1.927 0.211 0.413 0.800 0.000 CA 1.435 9 residues pruned to eliminate duplicates Z: 6 5.282 1.774 0.436 0.231 1.000 0.800 CA 1.269 Z: 8 3.186 1.407 0.223 0.458 0.857 0.429 O 0.852 Z: 7 3.328 1.598 -0.015 0.432 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 6 4.406 1.412 0.957 0.714 0.800 0.800 CB 0.734 Z: 6 8.276 1.952 0.265 0.805 0.800 0.600 O 1.435 Z: 10 6.670 1.880 0.217 0.592 0.667 0.556 CB 1.335 16 residues pruned to eliminate duplicates Z: 9 13.152 2.144 0.618 0.549 0.875 0.500 CB 1.460 18 residues pruned to eliminate duplicates Z: 11 13.202 2.000 0.552 0.766 0.900 0.700 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 14.469 2.017 0.573 0.751 0.900 0.400 CB 1.280 11 residues pruned to eliminate duplicates Z: 11 14.986 2.049 0.645 0.685 0.900 0.400 CB 1.318 11 residues pruned to eliminate duplicates Z: 7 4.352 2.136 0.738 0.638 0.333 0.167 CB 1.261 7 residues pruned to eliminate duplicates Z: 9 7.765 1.876 0.638 0.440 0.750 0.250 CB 1.267 9 residues pruned to eliminate duplicates Z: 9 5.700 1.671 0.620 0.305 0.750 0.250 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 3.720 1.617 -0.216 0.649 1.000 0.800 CB 1.142 Z: 6 3.661 1.466 0.036 0.675 1.000 0.800 N 0.918 3 residues pruned to eliminate duplicates Z: 8 2.272 1.561 0.019 0.350 0.714 0.429 N 0.890 8 residues pruned to eliminate duplicates Z: 8 7.810 2.185 -0.030 0.432 1.000 0.857 CB 1.495 Z: 6 4.834 1.819 0.485 0.327 0.800 0.600 CB 1.209 Z: 7 3.231 1.891 0.310 0.428 0.667 0.333 CB 0.860 12 residues pruned to eliminate duplicates Z: 8 7.830 1.675 0.750 0.677 0.857 0.429 N 1.001 Z: 8 6.997 1.696 0.686 0.689 0.571 0.143 N 1.361 8 residues pruned to eliminate duplicates Z: 9 7.543 1.556 0.706 0.682 0.750 0.250 N 1.133 9 residues pruned to eliminate duplicates Z: 7 6.372 1.745 0.274 0.662 0.833 0.333 N 1.208 6 residues pruned to eliminate duplicates Z: 7 9.508 1.861 0.703 0.607 0.833 0.500 CA 1.328 8 residues pruned to eliminate duplicates Z: 8 6.154 1.706 0.366 0.609 0.857 0.429 N 1.050 8 residues pruned to eliminate duplicates Z: 7 9.183 1.863 0.150 0.694 1.000 0.833 N 1.465 7 residues pruned to eliminate duplicates Z: 7 7.367 1.750 0.403 0.714 0.833 0.333 N 1.212 8 residues pruned to eliminate duplicates Z: 13 25.426 2.019 0.851 0.670 1.000 0.667 CA 1.678 12 residues pruned to eliminate duplicates Z: 12 22.322 2.250 0.286 0.804 1.000 0.727 CB 1.785 12 residues pruned to eliminate duplicates Z: 11 17.462 2.168 0.894 0.453 0.800 0.400 N 1.764 11 residues pruned to eliminate duplicates Z: 8 10.893 2.179 0.514 0.547 0.857 0.571 N 1.391 8 residues pruned to eliminate duplicates Z: 12 14.218 2.163 0.662 0.429 0.818 0.364 N 1.568 12 residues pruned to eliminate duplicates Z: 11 15.289 2.127 0.841 0.479 0.800 0.500 N 1.577 11 residues pruned to eliminate duplicates Z: 11 11.619 2.204 0.507 0.548 0.800 0.500 N 1.319 11 residues pruned to eliminate duplicates Z: 12 15.304 2.288 0.454 0.661 0.909 0.727 N 1.315 12 residues pruned to eliminate duplicates Z: 8 13.255 2.231 0.408 0.618 0.857 0.714 CB 1.664 8 residues pruned to eliminate duplicates Z: 10 15.104 2.197 0.589 0.577 1.000 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 15 20.407 2.103 0.449 0.582 1.000 0.500 CB 1.654 15 residues pruned to eliminate duplicates Z: 6 7.005 1.881 0.715 0.489 1.000 0.400 CB 0.982 Z: 11 11.511 1.961 0.379 0.691 1.000 0.600 CB 1.130 16 residues pruned to eliminate duplicates Z: 11 14.591 2.029 0.854 0.797 0.800 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 10 7.254 2.146 0.692 0.368 0.667 0.222 CB 1.150 Z: 12 15.403 1.922 0.399 0.776 1.000 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 17 18.210 1.964 0.694 0.785 0.938 0.625 CB 1.136 43 residues pruned to eliminate duplicates Z: 15 14.241 1.939 0.456 0.700 0.714 0.357 CB 1.573 15 residues pruned to eliminate duplicates Z: 15 14.863 2.193 0.373 0.662 1.000 0.500 CB 1.135 21 residues pruned to eliminate duplicates Z: 13 16.490 2.137 0.813 0.801 0.833 0.833 CB 1.133 13 residues pruned to eliminate duplicates Z: 8 5.492 2.158 0.360 0.466 0.857 0.714 CB 0.854 8 residues pruned to eliminate duplicates Z: 9 4.425 1.977 0.674 0.477 0.750 0.375 CB 0.645 9 residues pruned to eliminate duplicates Z: 10 4.201 2.000 0.405 0.419 0.778 0.333 CB 0.697 10 residues pruned to eliminate duplicates Z: 10 6.806 2.092 0.372 0.446 0.778 0.444 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 2.547 1.806 0.300 0.143 0.800 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 8 7.679 1.908 0.645 0.553 0.857 0.571 CB 1.024 8 residues pruned to eliminate duplicates Z: 17 9.132 2.003 0.299 0.409 0.750 0.438 CB 1.286 17 residues pruned to eliminate duplicates Z: 16 5.856 1.770 0.702 0.251 0.600 0.400 CB 1.114 16 residues pruned to eliminate duplicates Z: 18 11.590 2.003 0.610 0.421 0.765 0.471 CB 1.237 24 residues pruned to eliminate duplicates Z: 8 8.345 1.759 0.366 0.499 1.000 0.429 CA 1.315 8 residues pruned to eliminate duplicates Z: 10 11.949 2.130 0.538 0.481 0.889 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 19 16.301 2.016 0.559 0.532 0.889 0.667 CB 1.332 17 residues pruned to eliminate duplicates Z: 10 16.331 2.022 0.677 0.728 1.000 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 11 13.912 2.137 0.559 0.704 1.000 0.800 CB 1.096 11 residues pruned to eliminate duplicates Z: 11 13.992 2.119 0.452 0.702 1.000 0.500 CB 1.196 11 residues pruned to eliminate duplicates Z: 10 15.021 2.110 0.587 0.729 1.000 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 2.904 1.690 0.779 0.151 0.714 0.286 N 0.785 Z: 10 8.261 1.848 0.997 0.758 0.778 0.444 CB 0.763 7 residues pruned to eliminate duplicates Z: 9 6.453 2.074 0.414 0.620 0.625 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 7.632 2.269 0.591 0.780 1.000 0.800 CB 0.738 7 residues pruned to eliminate duplicates Z: 6 8.649 2.261 1.049 0.719 0.800 0.600 CB 0.856 5 residues pruned to eliminate duplicates Z: 6 8.963 2.259 0.680 0.700 0.800 0.600 CB 1.100 Z: 8 6.551 2.034 0.477 0.409 0.857 0.429 CB 1.058 Z: 6 9.426 2.462 0.633 0.609 1.000 0.800 CB 0.945 Z: 9 10.482 2.106 0.476 0.524 0.750 0.250 O 1.552 9 residues pruned to eliminate duplicates Z: 17 10.225 2.028 0.579 0.364 0.688 0.250 CB 1.344 22 residues pruned to eliminate duplicates Z: 17 17.749 2.256 0.195 0.760 0.875 0.688 CB 1.493 17 residues pruned to eliminate duplicates Z: 9 11.158 2.225 0.585 0.479 0.875 0.250 CB 1.307 9 residues pruned to eliminate duplicates Z: 14 14.093 2.147 0.474 0.565 0.769 0.615 CB 1.507 14 residues pruned to eliminate duplicates Z: 23 14.585 2.011 0.166 0.658 0.909 0.682 CB 1.259 33 residues pruned to eliminate duplicates Z: 11 28.749 2.390 0.770 0.766 1.000 0.700 CB 1.697 11 residues pruned to eliminate duplicates Z: 12 19.083 2.218 0.503 0.743 0.909 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 18 10.628 2.044 0.334 0.474 0.765 0.588 CB 1.269 30 residues pruned to eliminate duplicates Z: 15 10.459 2.231 0.205 0.470 0.857 0.643 CB 1.251 15 residues pruned to eliminate duplicates Z: 14 14.403 2.357 0.049 0.771 0.923 0.692 CB 1.377 14 residues pruned to eliminate duplicates Z: 16 26.227 2.305 0.499 0.803 1.000 0.867 CB 1.504 16 residues pruned to eliminate duplicates Z: 14 27.327 2.396 0.706 0.751 1.000 0.846 CB 1.482 14 residues pruned to eliminate duplicates Z: 13 11.408 2.452 0.441 0.471 0.750 0.500 CB 1.280 13 residues pruned to eliminate duplicates Z: 19 12.550 2.103 0.576 0.607 0.778 0.167 CB 1.037 19 residues pruned to eliminate duplicates Z: 13 13.670 2.056 0.434 0.674 0.833 0.500 CB 1.368 13 residues pruned to eliminate duplicates Z: 20 26.769 2.227 0.358 0.829 1.000 0.947 CB 1.528 19 residues pruned to eliminate duplicates Z: 19 19.321 2.082 0.662 0.777 0.833 0.556 CB 1.236 19 residues pruned to eliminate duplicates Z: 7 7.408 1.682 0.739 0.697 0.833 0.833 CB 1.036 6 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 13 F: 11 G: 6 H: 8 I: 10 J: 6 K: 8 L: 7 M: 6 N: 11 O: 8 P: 7 Q: 6 R: 14 S: 28 T: 29 U: 11 CC for partial structure against native data = 11.96 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.571, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.662, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.666, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3522 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 647 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.416 2.203 0.072 0.494 0.857 0.714 CB 1.581 B: 16 15.822 2.171 0.415 0.822 0.867 0.533 CB 1.161 C: 10 10.759 2.262 0.205 0.553 0.778 0.778 CB 1.606 8 residues pruned to eliminate duplicates D: 20 20.527 2.179 0.351 0.805 0.842 0.579 CB 1.456 18 residues pruned to eliminate duplicates E: 14 16.483 2.234 0.490 0.765 0.923 0.692 CB 1.176 14 residues pruned to eliminate duplicates F: 7 10.221 2.199 0.090 0.713 0.833 0.500 CB 1.723 G: 7 4.097 2.381 -0.160 0.464 0.667 0.667 CB 1.301 7 residues pruned to eliminate duplicates H: 9 6.722 2.251 0.174 0.436 0.750 0.750 CB 1.281 9 residues pruned to eliminate duplicates I: 6 10.927 2.081 0.353 0.838 1.000 0.400 N 1.297 6 residues pruned to eliminate duplicates J: 12 16.107 1.979 0.775 0.828 0.818 0.545 N 1.272 K: 6 4.418 1.686 0.559 0.510 0.600 0.600 N 1.241 L: 12 9.596 2.040 0.224 0.500 0.818 0.455 CB 1.417 10 residues pruned to eliminate duplicates M: 9 22.183 2.215 0.784 0.832 1.000 0.875 CB 1.490 N: 21 24.819 2.113 0.548 0.824 0.950 0.700 CB 1.349 19 residues pruned to eliminate duplicates O: 12 15.816 2.048 0.355 0.825 1.000 0.909 CB 1.297 12 residues pruned to eliminate duplicates P: 15 6.059 1.804 0.350 0.180 0.857 0.214 N 1.140 Q: 12 9.188 1.839 0.436 0.780 1.000 0.818 CB 0.820 R: 13 9.305 1.724 0.218 0.833 0.917 0.750 CB 1.047 S: 6 6.210 1.858 0.959 0.319 0.800 0.400 O 1.165 T: 6 8.851 1.895 0.147 0.713 1.000 0.600 CB 1.501 U: 6 2.835 2.387 -0.070 0.584 1.000 0.600 CB 0.527 V: 11 17.409 2.095 0.627 0.721 0.900 0.700 CB 1.469 13 residues pruned to eliminate duplicates W: 16 17.982 2.335 0.279 0.733 0.933 0.733 CB 1.351 16 residues pruned to eliminate duplicates X: 7 6.219 2.173 0.094 0.705 0.833 0.833 CB 1.063 Y: 11 19.085 2.239 0.409 0.734 0.900 0.800 CB 1.722 Z: 6 11.169 2.124 0.149 0.772 1.000 1.000 CB 1.608 Z: 10 9.284 2.074 0.323 0.445 0.667 0.444 CB 1.791 10 residues pruned to eliminate duplicates 7 1.973 2.046 -0.353 0.632 0.833 0.667 CB 0.645 ? Z: 11 6.322 1.768 0.865 0.408 0.600 0.300 CB 1.113 7 1.310 1.514 0.372 0.346 0.833 0.667 CB 0.365 ? Z: 13 8.873 1.872 0.762 0.472 0.917 0.417 CB 0.871 13 residues pruned to eliminate duplicates Z: 7 4.644 1.575 0.206 0.530 0.833 0.500 N 1.163 Z: 13 15.981 2.040 0.512 0.856 1.000 0.750 CB 1.102 10 residues pruned to eliminate duplicates Z: 7 21.189 2.012 0.888 0.799 1.000 0.833 CB 1.754 7 residues pruned to eliminate duplicates Z: 8 16.874 2.273 0.823 0.730 0.857 0.714 CB 1.459 10 residues pruned to eliminate duplicates Z: 11 8.183 2.080 0.212 0.671 0.900 0.300 CB 0.974 Z: 6 10.651 2.412 0.046 0.733 0.800 0.800 CB 1.914 5 residues pruned to eliminate duplicates Z: 12 15.297 2.135 0.708 0.654 0.909 0.545 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 8.700 1.765 0.361 0.836 1.000 0.600 CB 1.212 Z: 8 10.363 1.987 0.340 0.602 0.857 0.429 CB 1.558 8 residues pruned to eliminate duplicates 6 1.863 1.359 0.120 0.310 0.800 0.400 CB 0.845 ? Z: 9 8.731 1.928 0.716 0.341 0.750 0.375 CB 1.479 9 residues pruned to eliminate duplicates Z: 9 6.826 2.091 0.393 0.510 0.625 0.500 CB 1.312 9 residues pruned to eliminate duplicates Z: 6 7.736 1.364 1.026 0.709 1.000 0.800 C 1.036 Z: 7 3.049 1.602 0.443 0.565 0.833 0.667 CB 0.607 Z: 11 8.435 2.190 0.018 0.517 0.800 0.700 CB 1.471 11 residues pruned to eliminate duplicates Z: 6 7.178 1.853 0.025 0.834 1.000 1.000 CB 1.267 Z: 6 2.244 1.587 -0.139 0.295 0.800 0.600 CB 1.155 Z: 8 7.448 1.851 0.587 0.497 0.714 0.571 CB 1.346 8 residues pruned to eliminate duplicates Z: 11 3.681 1.779 0.140 0.383 0.600 0.600 CB 1.084 6 residues pruned to eliminate duplicates Z: 7 5.748 1.785 0.230 0.413 0.833 0.833 N 1.403 7 residues pruned to eliminate duplicates Z: 6 7.681 1.633 0.992 0.796 0.800 0.600 CB 1.018 Z: 10 7.974 2.024 0.151 0.630 0.889 0.556 CB 1.135 11 residues pruned to eliminate duplicates Z: 12 6.978 1.651 0.469 0.363 0.818 0.364 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 11.251 2.050 0.342 0.848 1.000 0.727 CB 0.915 10 residues pruned to eliminate duplicates Z: 15 17.461 2.339 0.251 0.791 1.000 0.857 CB 1.235 15 residues pruned to eliminate duplicates Z: 10 10.905 2.051 0.454 0.711 0.889 0.778 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 7.668 1.901 0.598 0.782 1.000 0.778 CB 0.656 8 residues pruned to eliminate duplicates Z: 6 7.290 2.424 -0.090 0.566 1.000 0.600 CB 1.387 12 residues pruned to eliminate duplicates Z: 7 2.064 1.591 0.174 0.494 0.833 0.500 CB 0.545 Z: 7 4.263 1.910 0.228 0.450 0.667 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 9 7.540 2.004 0.262 0.803 0.875 0.500 CB 0.924 8 residues pruned to eliminate duplicates Z: 16 11.183 1.961 0.618 0.724 0.867 0.467 CB 0.857 16 residues pruned to eliminate duplicates Z: 6 3.310 1.799 0.008 0.458 0.600 0.600 N 1.419 Z: 10 10.188 2.312 0.313 0.551 0.778 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 17 16.281 2.279 0.047 0.730 1.000 0.562 CB 1.387 17 residues pruned to eliminate duplicates Z: 6 7.267 1.592 0.285 0.834 1.000 0.800 N 1.191 Z: 17 22.628 2.227 0.422 0.846 0.938 0.812 CB 1.415 17 residues pruned to eliminate duplicates Z: 6 3.727 1.534 0.087 0.644 1.000 0.600 N 0.874 Z: 10 21.449 2.214 0.589 0.775 1.000 0.667 O 1.594 11 residues pruned to eliminate duplicates Z: 8 6.761 1.841 0.413 0.663 1.000 0.714 CB 0.845 Z: 7 7.220 1.998 0.222 0.751 0.833 0.333 CB 1.158 Z: 8 3.031 1.777 -0.036 0.591 0.714 0.714 CB 0.858 Z: 7 3.970 1.741 0.139 0.405 0.833 0.667 CB 1.084 Z: 7 4.674 1.576 1.302 0.405 0.667 0.333 CB 0.872 Z: 6 2.133 1.557 0.357 0.395 0.400 0.400 CB 1.261 Z: 9 10.052 2.023 0.386 0.720 1.000 0.625 CB 1.039 10 residues pruned to eliminate duplicates Z: 10 14.049 2.073 0.223 0.809 0.889 0.778 CB 1.587 10 residues pruned to eliminate duplicates Z: 6 4.335 1.686 -0.044 0.738 0.800 0.600 O 1.214 7 residues pruned to eliminate duplicates Z: 9 4.507 1.792 0.188 0.556 0.750 0.375 CB 0.946 9 residues pruned to eliminate duplicates 6 1.444 1.431 0.023 0.399 0.600 0.400 N 0.818 ? Z: 8 3.280 1.784 -0.096 0.436 0.714 0.429 CB 1.150 Z: 16 20.456 2.198 0.332 0.846 0.867 0.733 CB 1.547 16 residues pruned to eliminate duplicates Z: 10 11.008 2.042 0.637 0.339 0.889 0.444 N 1.473 10 residues pruned to eliminate duplicates Z: 12 5.525 1.637 0.215 0.259 0.818 0.364 CB 1.349 6 1.911 1.744 -0.300 0.498 0.800 0.400 CB 0.877 ? Z: 6 2.116 1.479 -0.113 0.435 0.800 0.600 CB 0.964 Z: 9 6.085 1.868 0.708 0.601 0.750 0.750 CB 0.816 9 residues pruned to eliminate duplicates Z: 7 3.606 1.580 0.394 0.328 0.667 0.333 N 1.210 Z: 6 3.033 1.724 -0.027 0.582 1.000 0.800 CB 0.747 Z: 8 3.146 1.322 0.197 0.669 1.000 0.714 N 0.643 Z: 14 5.840 1.696 0.415 0.279 0.846 0.538 CB 1.024 Z: 8 2.401 1.582 0.384 0.266 0.857 0.429 CB 0.631 Z: 14 6.204 1.777 0.196 0.476 0.769 0.538 CB 1.078 8 residues pruned to eliminate duplicates Z: 7 4.768 1.560 0.592 0.339 0.833 0.500 CB 1.121 Z: 14 8.561 1.789 0.237 0.531 0.846 0.308 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 3.635 1.687 0.081 0.332 0.800 0.600 N 1.340 Z: 9 2.191 1.611 0.429 0.217 0.375 0.250 CB 1.251 Z: 7 4.145 1.553 0.451 0.235 0.833 0.333 N 1.225 11 residues pruned to eliminate duplicates Z: 7 4.268 1.450 0.676 0.431 0.833 0.500 CB 0.924 Z: 6 5.258 1.784 0.337 0.589 0.800 0.600 N 1.132 12 residues pruned to eliminate duplicates Z: 14 9.377 1.964 0.291 0.477 0.692 0.308 N 1.517 20 residues pruned to eliminate duplicates Z: 8 6.549 1.571 0.624 0.417 0.857 0.429 N 1.235 Z: 13 6.339 2.009 0.414 0.416 0.667 0.417 CB 1.055 13 residues pruned to eliminate duplicates Z: 7 2.835 1.271 0.385 0.344 1.000 0.333 CB 0.779 Z: 6 2.647 1.761 -0.248 0.594 0.800 0.400 CB 1.022 Z: 13 10.526 1.908 0.405 0.856 0.917 0.500 CB 0.911 13 residues pruned to eliminate duplicates Z: 6 5.315 1.466 0.530 0.787 0.800 0.600 CB 1.029 Z: 9 8.024 2.052 0.160 0.467 0.875 0.625 CB 1.408 Z: 10 12.292 1.973 0.587 0.644 0.889 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 6 5.660 1.583 0.103 0.678 1.000 0.800 O 1.230 Z: 7 3.777 1.494 0.471 0.388 0.667 0.500 CB 1.184 Z: 6 3.921 1.854 0.133 0.827 1.000 0.600 CB 0.629 Z: 9 5.217 1.965 -0.004 0.552 0.750 0.500 O 1.195 Z: 12 4.636 1.565 0.235 0.336 0.909 0.455 CB 0.952 12 residues pruned to eliminate duplicates Z: 6 6.306 1.865 0.002 0.685 1.000 0.800 N 1.273 Z: 7 2.836 1.404 0.132 0.365 1.000 0.500 CB 0.842 7 residues pruned to eliminate duplicates Z: 11 5.557 1.836 0.353 0.307 0.700 0.200 CB 1.252 5 residues pruned to eliminate duplicates Z: 6 5.493 1.880 0.014 0.711 1.000 0.800 CB 1.065 Z: 7 3.303 1.179 0.523 0.597 0.833 0.667 CB 0.822 Z: 10 2.165 1.535 0.294 0.255 0.556 0.222 N 0.866 Z: 10 3.838 1.575 0.631 0.319 0.667 0.333 CB 0.913 Z: 9 3.584 1.467 0.416 0.341 0.750 0.625 CB 0.967 6 1.928 1.791 0.171 0.241 0.600 0.400 CB 0.924 ? Z: 6 2.501 1.135 0.257 0.527 0.800 0.600 N 0.954 Z: 6 2.431 1.735 0.332 0.130 0.800 0.200 N 0.933 Z: 7 3.318 1.471 0.313 0.364 1.000 0.167 N 0.812 Z: 7 3.789 1.428 0.441 0.356 0.833 0.333 CA 1.054 Z: 10 6.504 1.718 0.392 0.473 0.778 0.333 CB 1.198 Z: 6 5.852 1.555 0.318 0.477 1.000 0.200 O 1.307 Z: 9 2.952 1.532 0.503 0.207 0.750 0.125 N 0.854 9 residues pruned to eliminate duplicates Z: 7 2.849 1.560 -0.075 0.478 0.833 0.667 N 0.990 7 0.407 1.349 0.643 0.565 0.833 0.500 CB 0.084 ? Z: 10 9.596 2.120 0.505 0.463 0.889 0.667 CB 1.172 21 residues pruned to eliminate duplicates Z: 7 3.945 1.592 0.573 0.382 0.667 0.667 N 1.093 7 residues pruned to eliminate duplicates Z: 8 4.765 1.364 1.043 0.449 0.857 0.571 N 0.794 7 1.944 1.278 0.165 0.186 1.000 0.333 C 0.777 ? Z: 6 2.526 1.673 0.008 0.271 1.000 0.400 CB 0.869 Z: 6 2.397 1.543 0.519 0.198 0.600 0.200 CA 1.092 Z: 9 6.919 1.698 0.614 0.496 0.750 0.500 CB 1.194 9 residues pruned to eliminate duplicates 6 1.919 1.116 0.129 0.384 1.000 0.800 O 0.771 ? Z: 11 5.469 1.609 0.344 0.382 0.800 0.600 CB 1.133 Z: 14 7.142 1.721 0.381 0.393 0.846 0.385 CB 1.103 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.127 1.609 0.144 0.488 0.800 0.400 CB 0.961 Z: 6 3.550 1.407 0.130 0.432 0.800 0.600 CA 1.339 6 residues pruned to eliminate duplicates Z: 8 3.120 1.565 0.064 0.207 0.714 0.429 N 1.402 8 residues pruned to eliminate duplicates Z: 8 3.581 1.539 0.264 0.297 0.857 0.286 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 3.793 1.764 -0.006 0.402 1.000 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 7 5.850 1.892 0.460 0.459 0.667 0.333 CB 1.352 7 residues pruned to eliminate duplicates Z: 10 9.348 2.335 0.299 0.455 0.667 0.667 CB 1.612 10 residues pruned to eliminate duplicates Z: 10 12.138 2.316 0.281 0.568 0.778 0.444 CB 1.642 10 residues pruned to eliminate duplicates Z: 10 9.511 2.372 0.314 0.479 0.778 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 11 6.789 2.167 0.112 0.391 0.800 0.500 CB 1.250 9 residues pruned to eliminate duplicates Z: 9 12.130 2.078 0.196 0.670 0.875 0.625 N 1.686 8 residues pruned to eliminate duplicates Z: 8 11.408 2.268 0.045 0.694 0.857 0.714 CB 1.777 9 residues pruned to eliminate duplicates Z: 8 11.774 2.284 0.195 0.609 0.857 0.429 N 1.716 8 residues pruned to eliminate duplicates Z: 11 9.122 2.000 0.082 0.443 0.900 0.200 CB 1.571 11 residues pruned to eliminate duplicates Z: 9 4.489 2.114 0.116 0.567 0.625 0.125 N 1.008 9 residues pruned to eliminate duplicates Z: 11 7.581 1.782 0.329 0.398 0.800 0.500 O 1.409 14 residues pruned to eliminate duplicates Z: 7 4.690 1.524 0.305 0.408 0.833 0.333 CA 1.273 8 residues pruned to eliminate duplicates Z: 7 10.989 1.719 0.450 0.860 1.000 1.000 C 1.323 6 residues pruned to eliminate duplicates Z: 7 9.022 1.735 0.104 0.858 1.000 0.667 N 1.416 7 residues pruned to eliminate duplicates Z: 7 7.513 1.654 0.356 0.560 1.000 0.500 N 1.291 7 residues pruned to eliminate duplicates Z: 6 6.013 2.035 0.305 0.386 0.800 0.400 CB 1.429 Z: 9 7.137 1.750 0.074 0.672 0.875 0.500 N 1.309 24 residues pruned to eliminate duplicates Z: 8 9.766 1.914 0.164 0.621 1.000 0.571 N 1.477 9 residues pruned to eliminate duplicates Z: 7 5.538 1.935 -0.065 0.509 0.833 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 6 6.243 1.908 -0.078 0.539 1.000 0.400 CB 1.527 6 residues pruned to eliminate duplicates Z: 8 11.610 1.997 0.204 0.689 1.000 0.857 CB 1.534 8 residues pruned to eliminate duplicates Z: 11 13.892 2.060 0.377 0.727 0.900 0.400 CB 1.402 11 residues pruned to eliminate duplicates Z: 10 9.676 1.995 0.565 0.466 0.778 0.333 CB 1.374 10 residues pruned to eliminate duplicates Z: 10 10.297 1.996 0.841 0.688 0.778 0.444 CB 1.011 10 residues pruned to eliminate duplicates Z: 12 8.679 2.039 0.420 0.570 0.727 0.364 CB 1.161 12 residues pruned to eliminate duplicates Z: 13 12.421 1.908 0.516 0.613 1.000 0.333 CB 1.113 13 residues pruned to eliminate duplicates Z: 11 17.017 2.153 0.722 0.555 0.900 0.300 CB 1.529 11 residues pruned to eliminate duplicates Z: 16 4.504 1.684 0.525 0.361 0.600 0.333 CB 0.877 16 residues pruned to eliminate duplicates Z: 9 9.207 2.040 0.639 0.454 0.750 0.250 CB 1.361 9 residues pruned to eliminate duplicates Z: 7 2.893 1.729 0.260 0.313 0.833 0.000 CB 0.800 Z: 7 7.701 1.897 0.726 0.559 0.667 0.333 N 1.361 Z: 8 6.287 1.736 0.486 0.616 0.714 0.429 CB 1.155 8 residues pruned to eliminate duplicates Z: 9 5.997 1.688 0.587 0.475 0.625 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 9 7.047 1.552 0.590 0.684 0.875 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 8 6.888 1.564 0.603 0.560 0.857 0.429 CA 1.143 9 residues pruned to eliminate duplicates Z: 6 8.372 2.181 0.018 0.629 1.000 0.200 CB 1.495 6 residues pruned to eliminate duplicates Z: 11 20.957 2.276 0.593 0.574 1.000 0.700 CB 1.702 11 residues pruned to eliminate duplicates Z: 12 20.597 2.283 0.328 0.739 1.000 0.818 CB 1.653 32 residues pruned to eliminate duplicates Z: 7 21.131 2.501 0.601 0.609 1.000 0.667 CA 1.944 7 residues pruned to eliminate duplicates Z: 6 15.075 2.454 0.639 0.551 0.800 0.200 CB 1.993 6 residues pruned to eliminate duplicates Z: 10 14.610 2.222 0.757 0.471 0.667 0.222 N 1.927 10 residues pruned to eliminate duplicates Z: 9 13.835 2.438 0.496 0.485 0.750 0.375 CB 1.817 9 residues pruned to eliminate duplicates Z: 11 20.497 2.336 0.462 0.608 1.000 0.600 N 1.712 11 residues pruned to eliminate duplicates Z: 9 13.451 2.128 0.535 0.637 1.000 0.625 CB 1.281 Z: 11 15.850 2.113 0.801 0.698 0.800 0.500 N 1.375 20 residues pruned to eliminate duplicates Z: 14 20.183 2.122 0.567 0.647 1.000 0.692 N 1.468 14 residues pruned to eliminate duplicates Z: 12 15.978 2.149 0.541 0.597 0.818 0.636 CB 1.622 12 residues pruned to eliminate duplicates Z: 13 22.092 2.181 0.701 0.546 1.000 0.583 CB 1.642 11 residues pruned to eliminate duplicates Z: 8 7.558 1.944 0.205 0.765 1.000 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 14 15.209 2.084 0.374 0.447 1.000 0.538 CB 1.555 14 residues pruned to eliminate duplicates Z: 12 14.882 2.104 0.584 0.542 0.818 0.455 CB 1.579 11 residues pruned to eliminate duplicates Z: 11 14.928 2.050 0.651 0.794 0.800 0.400 CB 1.347 13 residues pruned to eliminate duplicates Z: 9 15.093 2.254 0.568 0.691 0.875 0.625 CB 1.448 9 residues pruned to eliminate duplicates Z: 15 16.885 2.007 0.470 0.553 1.000 0.357 CB 1.453 12 residues pruned to eliminate duplicates Z: 9 17.495 2.216 0.496 0.816 0.875 0.875 CB 1.620 9 residues pruned to eliminate duplicates Z: 15 11.495 2.010 0.701 0.409 0.714 0.429 CB 1.384 15 residues pruned to eliminate duplicates Z: 18 8.005 1.904 0.164 0.395 0.941 0.412 CB 1.040 30 residues pruned to eliminate duplicates Z: 10 5.540 2.038 0.468 0.518 0.667 0.444 CB 0.909 Z: 8 7.367 2.176 0.260 0.794 1.000 0.714 CB 0.784 10 residues pruned to eliminate duplicates Z: 16 20.248 2.145 0.476 0.826 1.000 0.600 CB 1.245 23 residues pruned to eliminate duplicates Z: 16 19.813 2.066 0.762 0.822 0.933 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 6 4.923 1.576 0.472 0.385 1.000 0.400 O 1.072 Z: 6 7.843 2.079 0.480 0.511 0.800 0.200 CB 1.410 12 residues pruned to eliminate duplicates Z: 11 9.900 2.032 0.084 0.573 1.000 0.600 CB 1.324 8 residues pruned to eliminate duplicates Z: 12 7.865 1.886 0.039 0.574 0.909 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 4.066 2.013 0.024 0.345 0.750 0.250 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 4.825 1.890 0.232 0.380 0.750 0.375 CB 1.110 9 residues pruned to eliminate duplicates Z: 10 10.434 1.918 0.421 0.389 1.000 0.667 CA 1.437 9 residues pruned to eliminate duplicates Z: 10 13.267 2.047 0.375 0.611 0.889 0.556 CB 1.591 10 residues pruned to eliminate duplicates Z: 12 14.070 2.109 0.343 0.568 0.909 0.545 CB 1.542 12 residues pruned to eliminate duplicates Z: 11 14.361 1.955 0.488 0.726 0.900 0.700 N 1.415 11 residues pruned to eliminate duplicates Z: 18 12.845 2.006 0.308 0.499 0.824 0.412 CB 1.443 18 residues pruned to eliminate duplicates Z: 11 18.419 2.149 0.598 0.697 0.900 0.700 CB 1.574 11 residues pruned to eliminate duplicates Z: 7 7.038 2.053 0.512 0.679 0.833 0.500 CB 0.942 7 residues pruned to eliminate duplicates Z: 8 6.988 2.105 0.514 0.382 0.857 0.429 CB 1.096 14 residues pruned to eliminate duplicates Z: 7 13.139 2.143 1.179 0.726 0.833 0.333 CB 1.124 7 residues pruned to eliminate duplicates Z: 8 13.565 2.031 0.851 0.542 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 21 15.295 2.122 0.485 0.520 0.800 0.350 N 1.330 21 residues pruned to eliminate duplicates Z: 13 7.838 1.905 0.870 0.470 0.583 0.333 N 1.122 13 residues pruned to eliminate duplicates 6 1.468 1.168 0.777 0.321 0.600 0.200 N 0.642 ? 7 1.977 1.610 -0.205 0.321 0.667 0.333 CB 1.152 ? Z: 9 5.887 2.153 0.283 0.520 0.500 0.375 CB 1.478 7 residues pruned to eliminate duplicates Z: 8 9.301 2.020 0.572 0.710 0.714 0.143 CB 1.281 9 residues pruned to eliminate duplicates Z: 8 8.136 2.185 0.689 0.406 0.571 0.429 O 1.608 8 residues pruned to eliminate duplicates Z: 14 10.929 2.286 0.536 0.432 0.692 0.385 CB 1.339 14 residues pruned to eliminate duplicates Z: 14 13.708 2.163 0.507 0.640 0.769 0.462 CB 1.329 14 residues pruned to eliminate duplicates Z: 12 15.992 2.318 0.544 0.630 0.818 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 15 21.202 2.358 0.292 0.715 0.857 0.786 CB 1.785 15 residues pruned to eliminate duplicates Z: 15 18.949 2.375 0.213 0.761 0.857 0.786 CB 1.626 15 residues pruned to eliminate duplicates Z: 20 17.709 2.097 0.608 0.703 0.789 0.579 CB 1.269 20 residues pruned to eliminate duplicates Z: 15 24.872 2.353 0.438 0.761 0.857 0.786 N 1.817 18 residues pruned to eliminate duplicates Z: 18 20.378 2.220 0.504 0.795 0.824 0.529 CB 1.388 18 residues pruned to eliminate duplicates Z: 16 21.645 2.299 0.478 0.776 0.867 0.600 CB 1.487 16 residues pruned to eliminate duplicates Z: 18 21.467 2.227 0.424 0.776 0.882 0.706 CB 1.457 18 residues pruned to eliminate duplicates Z: 19 20.066 2.166 0.458 0.700 0.833 0.611 CB 1.497 19 residues pruned to eliminate duplicates Z: 25 18.256 2.002 0.276 0.633 0.917 0.708 CB 1.405 25 residues pruned to eliminate duplicates Z: 22 20.461 2.106 0.690 0.687 0.810 0.619 CB 1.305 21 residues pruned to eliminate duplicates Z: 20 23.615 2.144 0.478 0.754 0.895 0.684 CB 1.523 20 residues pruned to eliminate duplicates Z: 7 4.915 1.649 -0.063 0.478 1.000 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 5.813 1.570 -0.017 0.648 1.000 0.500 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 5.421 1.610 0.073 0.675 1.000 1.000 N 1.195 6 residues pruned to eliminate duplicates Z: 6 4.101 1.756 -0.106 0.467 1.000 1.000 CB 1.207 6 residues pruned to eliminate duplicates Z: 6 5.802 1.857 0.090 0.526 1.000 0.800 CB 1.250 4 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 7 E: 8 F: 8 G: 9 H: 6 I: 6 J: 7 K: 13 L: 8 M: 11 N: 7 O: 8 P: 7 Q: 8 R: 13 S: 16 T: 10 U: 9 V: 18 W: 9 CC for partial structure against native data = 13.32 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.596, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3473 peaks > 0.5 sigma used to seed fragment search Space for about 1420 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 18.232 2.042 0.231 0.819 0.941 0.529 CB 1.416 B: 10 8.353 2.265 0.178 0.468 0.667 0.444 CB 1.617 C: 8 13.440 2.362 0.309 0.845 1.000 1.000 CB 1.222 D: 6 5.506 1.442 0.517 0.598 1.000 0.600 CB 1.025 E: 12 24.601 2.190 0.579 0.750 1.000 0.636 CA 1.716 F: 11 10.244 2.109 -0.154 0.728 1.000 0.900 CB 1.479 11 residues pruned to eliminate duplicates G: 11 19.085 1.998 0.640 0.801 1.000 0.700 CB 1.415 H: 6 3.531 1.766 0.019 0.318 0.800 0.600 N 1.342 5 residues pruned to eliminate duplicates I: 7 4.038 1.827 0.788 0.249 0.667 0.500 N 1.011 J: 9 4.718 2.103 0.192 0.396 0.625 0.625 CB 1.189 K: 8 16.524 2.327 0.446 0.746 0.857 0.714 CA 1.739 8 residues pruned to eliminate duplicates L: 6 7.137 1.822 0.333 0.394 1.000 0.600 CB 1.470 15 residues pruned to eliminate duplicates M: 7 8.353 1.677 0.470 0.826 0.833 0.500 CB 1.252 N: 10 10.861 2.167 0.443 0.609 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates O: 11 14.270 2.002 0.784 0.722 0.800 0.400 CB 1.293 P: 9 9.896 1.758 0.478 0.782 1.000 0.625 N 1.051 Q: 11 7.101 2.159 0.104 0.395 0.800 0.700 CB 1.317 11 residues pruned to eliminate duplicates R: 12 6.741 2.031 0.288 0.381 0.636 0.545 CB 1.386 12 residues pruned to eliminate duplicates 6 1.362 1.099 0.576 0.299 0.600 0.400 C 0.733 ? S: 12 8.815 1.919 0.110 0.790 0.909 0.636 CB 1.064 T: 10 19.260 2.230 0.662 0.741 0.889 0.667 CB 1.570 11 residues pruned to eliminate duplicates U: 6 6.316 1.952 -0.195 0.864 1.000 1.000 CB 1.318 V: 6 2.448 1.839 0.592 0.719 0.800 0.400 CB 0.384 6 residues pruned to eliminate duplicates W: 13 10.460 2.092 -0.002 0.817 1.000 0.667 CB 1.098 X: 9 21.019 2.205 0.639 0.817 1.000 0.750 CB 1.562 9 residues pruned to eliminate duplicates Y: 7 14.165 2.258 0.284 0.819 1.000 0.667 N 1.512 Z: 7 5.966 1.800 0.653 0.380 0.667 0.500 C 1.395 Z: 14 17.102 2.192 0.706 0.823 0.923 0.615 CB 1.039 11 residues pruned to eliminate duplicates Z: 6 8.015 2.093 0.083 0.783 1.000 1.000 CB 1.233 5 residues pruned to eliminate duplicates Z: 6 3.674 1.767 0.101 0.290 0.800 0.600 O 1.336 Z: 6 6.371 2.206 0.073 0.831 1.000 0.800 CB 0.904 Z: 13 15.045 2.144 0.637 0.700 0.917 0.333 CB 1.125 13 residues pruned to eliminate duplicates Z: 11 22.635 2.224 0.505 0.736 1.000 0.900 CB 1.730 12 residues pruned to eliminate duplicates Z: 16 14.967 2.136 0.151 0.806 0.933 0.667 CB 1.290 17 residues pruned to eliminate duplicates Z: 11 15.447 2.117 0.889 0.558 0.800 0.300 N 1.442 Z: 7 3.829 1.758 -0.046 0.867 0.833 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 8 2.662 1.560 -0.197 0.365 0.857 0.429 N 1.084 Z: 15 22.938 2.174 0.616 0.830 0.857 0.714 CB 1.530 25 residues pruned to eliminate duplicates Z: 8 10.888 2.248 0.875 0.812 0.857 0.857 CB 0.868 Z: 11 6.266 1.902 -0.171 0.712 0.900 0.600 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 9.421 2.133 0.493 0.668 0.857 0.571 CB 1.118 7 residues pruned to eliminate duplicates Z: 11 5.564 1.984 0.095 0.431 0.800 0.500 CB 1.088 Z: 7 5.270 1.783 0.396 0.456 0.833 0.500 CB 1.085 Z: 6 6.014 1.514 0.802 0.638 0.800 0.600 CA 1.083 Z: 8 6.093 1.478 0.725 0.432 0.857 0.571 CB 1.131 Z: 10 8.197 1.884 0.474 0.305 0.778 0.222 N 1.572 8 residues pruned to eliminate duplicates Z: 6 2.880 1.537 0.802 0.292 0.600 0.400 N 0.979 Z: 8 2.426 1.553 0.189 0.210 0.571 0.429 O 1.223 Z: 6 5.998 1.995 0.182 0.841 1.000 0.800 CB 0.848 Z: 9 4.047 1.661 -0.195 0.624 0.875 0.500 N 1.089 Z: 7 5.036 1.611 0.158 0.552 1.000 0.500 N 1.048 8 residues pruned to eliminate duplicates Z: 11 5.669 2.007 0.152 0.424 0.800 0.500 CB 1.048 Z: 7 7.313 1.808 0.346 0.505 0.833 0.667 N 1.465 Z: 8 3.683 1.426 0.780 0.268 0.714 0.429 CB 1.000 Z: 7 3.728 1.632 0.594 0.295 0.667 0.500 CB 1.104 Z: 8 4.831 2.068 0.182 0.673 0.571 0.571 CB 1.114 Z: 8 6.281 1.906 0.097 0.390 0.857 0.571 CB 1.487 Z: 11 18.147 2.144 0.490 0.612 1.000 0.500 CB 1.615 11 residues pruned to eliminate duplicates Z: 6 3.810 1.570 0.209 0.585 0.800 0.200 O 1.034 Z: 11 4.975 1.613 0.151 0.507 0.800 0.500 CB 1.052 6 1.174 1.310 0.326 0.340 0.600 0.400 CB 0.600 ? Z: 14 15.555 2.090 0.467 0.805 0.846 0.692 CB 1.275 14 residues pruned to eliminate duplicates Z: 6 2.110 1.561 -0.039 0.270 0.800 0.600 CB 1.021 6 1.904 1.469 0.188 0.394 0.800 0.600 CB 0.682 ? Z: 6 6.963 1.645 0.287 0.698 1.000 0.800 N 1.227 Z: 6 7.620 1.800 0.687 0.498 0.800 0.600 N 1.405 6 residues pruned to eliminate duplicates Z: 6 5.697 2.064 0.008 0.755 0.800 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 6 4.724 1.752 -0.194 0.659 1.000 0.600 N 1.290 6 residues pruned to eliminate duplicates Z: 6 3.509 1.735 0.253 0.554 0.600 0.400 CB 1.141 Z: 10 9.662 2.202 0.095 0.562 0.778 0.778 CB 1.617 10 residues pruned to eliminate duplicates Z: 6 6.973 2.027 0.175 0.521 1.000 0.800 CB 1.282 Z: 15 8.647 1.758 0.502 0.453 0.857 0.643 CB 1.072 24 residues pruned to eliminate duplicates Z: 8 5.208 1.992 0.203 0.780 0.857 0.571 CB 0.749 8 residues pruned to eliminate duplicates Z: 6 7.138 1.867 0.308 0.608 1.000 1.000 CB 1.179 5 residues pruned to eliminate duplicates Z: 10 5.732 1.667 0.445 0.295 0.778 0.444 CB 1.283 Z: 8 10.161 2.136 0.272 0.488 1.000 0.714 CB 1.430 Z: 7 4.537 1.804 -0.173 0.520 1.000 0.500 CB 1.218 Z: 12 16.808 1.954 0.747 0.783 1.000 0.545 CB 1.157 11 residues pruned to eliminate duplicates Z: 8 2.646 1.875 0.284 0.225 0.714 0.429 CB 0.802 Z: 6 4.204 1.510 0.146 0.522 1.000 0.800 CB 1.063 Z: 10 3.856 2.118 -0.192 0.806 0.889 0.667 CB 0.647 6 residues pruned to eliminate duplicates Z: 8 3.296 1.737 0.260 0.410 0.714 0.429 CB 0.876 Z: 10 5.046 1.575 0.145 0.526 0.778 0.333 N 1.168 9 residues pruned to eliminate duplicates Z: 10 7.308 2.042 -0.012 0.346 0.889 0.556 CB 1.605 10 residues pruned to eliminate duplicates Z: 9 6.838 1.822 0.370 0.824 0.875 0.500 CB 0.836 14 residues pruned to eliminate duplicates Z: 7 3.844 1.505 0.415 0.402 0.833 0.333 N 0.981 Z: 7 4.826 1.796 0.366 0.566 0.833 0.500 CB 0.904 Z: 6 4.679 1.683 0.097 0.445 0.800 0.400 N 1.500 Z: 6 3.180 1.611 0.814 0.332 0.800 0.400 N 0.731 Z: 8 2.334 1.438 0.282 0.209 0.571 0.429 O 1.182 Z: 9 4.101 1.569 0.060 0.416 0.875 0.625 CB 1.088 4 residues pruned to eliminate duplicates Z: 10 8.032 1.960 0.296 0.861 0.889 0.889 CB 0.872 10 residues pruned to eliminate duplicates 7 1.931 1.197 0.241 0.375 1.000 0.500 CB 0.607 ? Z: 11 4.370 1.469 0.243 0.317 0.900 0.600 CB 1.029 11 residues pruned to eliminate duplicates Z: 14 10.927 1.918 0.394 0.399 0.923 0.385 N 1.366 14 residues pruned to eliminate duplicates Z: 8 5.093 2.027 -0.020 0.576 0.857 0.571 CB 1.050 Z: 7 2.193 1.660 -0.174 0.481 0.833 0.500 CB 0.799 7 residues pruned to eliminate duplicates Z: 6 2.188 1.663 0.160 0.531 0.600 0.400 N 0.820 Z: 9 4.284 1.759 0.462 0.414 0.750 0.500 CB 0.859 Z: 6 2.349 1.468 0.780 0.324 0.400 0.400 N 1.220 Z: 7 2.958 1.422 0.517 0.299 0.833 0.667 CB 0.841 Z: 11 5.666 1.830 0.213 0.328 0.800 0.400 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 7.084 1.676 1.147 0.835 0.800 0.600 CB 0.825 Z: 8 3.637 1.774 0.345 0.258 0.571 0.286 CB 1.331 Z: 9 5.369 1.868 0.396 0.155 0.750 0.500 N 1.481 Z: 8 4.502 1.710 1.074 0.446 0.714 0.571 N 0.710 6 1.017 1.556 -0.334 0.459 0.800 0.400 CB 0.572 ? Z: 8 4.557 1.704 0.589 0.350 0.714 0.571 N 1.047 Z: 6 2.429 1.428 0.172 0.338 0.800 0.400 CB 0.968 6 1.277 1.284 0.108 0.529 0.400 0.400 CB 0.975 ? Z: 10 3.837 1.793 0.661 0.274 0.778 0.333 CB 0.714 Z: 7 4.928 1.585 0.372 0.351 0.833 0.333 CB 1.304 Z: 7 2.533 1.346 0.504 0.300 0.667 0.333 N 0.958 6 1.854 1.612 0.312 0.293 0.400 0.200 CB 1.236 ? Z: 6 3.694 1.661 0.302 0.327 0.800 0.400 CB 1.155 Z: 19 20.003 1.996 0.776 0.618 0.889 0.500 CB 1.338 8 residues pruned to eliminate duplicates 6 1.178 1.672 0.395 0.100 0.400 0.200 N 0.941 ? 7 1.397 1.469 0.562 0.258 0.500 0.333 N 0.656 ? Z: 6 4.829 1.847 0.487 0.546 1.000 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 6 3.301 1.383 0.226 0.583 0.800 0.800 O 1.005 Z: 6 3.687 1.762 0.093 0.374 0.800 0.800 CB 1.224 Z: 6 5.191 1.476 0.567 0.493 1.000 0.600 C 1.011 Z: 9 4.352 1.710 0.173 0.589 0.875 0.500 CB 0.805 9 residues pruned to eliminate duplicates Z: 17 12.089 1.955 0.148 0.725 0.875 0.438 CB 1.256 17 residues pruned to eliminate duplicates Z: 6 2.649 1.472 0.367 0.290 0.600 0.400 CA 1.243 Z: 9 8.172 1.803 0.873 0.807 0.750 0.625 CB 0.873 12 residues pruned to eliminate duplicates Z: 6 3.323 1.345 0.129 0.469 1.000 0.400 N 1.011 Z: 9 6.060 2.103 -0.082 0.423 0.875 0.375 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 9.395 1.946 1.038 0.384 0.714 0.286 N 1.419 16 residues pruned to eliminate duplicates Z: 6 2.945 1.690 0.101 0.448 0.600 0.400 N 1.245 Z: 6 8.041 1.815 0.890 0.412 0.800 0.400 CB 1.436 Z: 11 2.999 1.283 0.492 0.205 0.700 0.400 CB 1.004 Z: 8 4.469 1.804 0.185 0.427 0.857 0.429 N 0.995 7 residues pruned to eliminate duplicates Z: 11 7.726 1.889 0.396 0.249 0.900 0.500 CB 1.374 7 residues pruned to eliminate duplicates Z: 7 4.855 2.394 -0.102 0.458 0.833 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 3.561 1.694 0.111 0.296 0.800 0.600 CB 1.329 Z: 7 2.837 1.263 0.389 0.410 0.833 0.500 CB 0.871 Z: 12 8.875 2.030 0.507 0.524 0.818 0.455 CB 1.044 6 1.063 1.297 0.091 0.437 0.800 0.400 CB 0.448 ? Z: 8 4.262 1.430 0.888 0.128 0.857 0.429 CB 1.108 Z: 11 7.776 2.103 0.013 0.430 0.900 0.600 CB 1.379 23 residues pruned to eliminate duplicates Z: 6 2.350 1.769 -0.054 0.276 0.600 0.200 N 1.348 5 residues pruned to eliminate duplicates Z: 10 2.219 1.284 0.951 0.250 0.667 0.444 N 0.591 Using tripeptides from previous cycle as seeds Z: 8 6.949 1.994 -0.105 0.543 1.000 0.571 CB 1.411 8 residues pruned to eliminate duplicates Z: 8 5.937 1.904 0.061 0.490 1.000 0.857 CB 1.122 8 residues pruned to eliminate duplicates Z: 11 6.916 1.741 0.134 0.574 1.000 0.500 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 8.878 2.118 0.009 0.752 0.833 0.667 CB 1.625 7 residues pruned to eliminate duplicates Z: 6 3.879 1.575 0.263 0.565 0.800 0.400 O 1.023 4 residues pruned to eliminate duplicates Z: 12 17.172 1.933 0.761 0.819 1.000 0.545 CB 1.153 12 residues pruned to eliminate duplicates Z: 6 8.796 2.347 0.326 0.523 0.800 0.800 N 1.545 6 residues pruned to eliminate duplicates Z: 8 11.043 2.059 0.586 0.562 0.714 0.714 CB 1.685 8 residues pruned to eliminate duplicates Z: 11 16.773 2.168 0.592 0.549 0.900 0.600 CB 1.628 11 residues pruned to eliminate duplicates Z: 11 11.195 1.989 0.609 0.576 0.700 0.600 CB 1.469 11 residues pruned to eliminate duplicates Z: 10 18.096 2.272 0.623 0.622 0.889 0.556 CB 1.639 10 residues pruned to eliminate duplicates Z: 9 11.108 2.213 0.648 0.571 0.750 0.375 CB 1.341 9 residues pruned to eliminate duplicates Z: 10 15.271 2.099 0.601 0.787 1.000 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 7 5.400 1.706 0.247 0.377 1.000 0.333 CB 1.183 Z: 6 3.890 1.495 0.568 0.262 0.800 0.400 N 1.217 5 residues pruned to eliminate duplicates Z: 6 3.101 1.319 0.374 0.280 1.000 0.400 N 0.981 Z: 6 2.301 1.794 0.116 0.341 0.800 0.600 CB 0.764 Z: 7 4.731 1.706 0.634 0.295 0.667 0.333 N 1.307 7 residues pruned to eliminate duplicates Z: 12 7.626 2.061 0.409 0.323 0.727 0.364 CB 1.323 11 residues pruned to eliminate duplicates Z: 8 12.226 2.014 0.368 0.772 0.857 0.857 CB 1.539 Z: 8 10.856 2.083 0.250 0.707 0.857 0.571 N 1.523 8 residues pruned to eliminate duplicates Z: 7 11.408 2.109 0.174 0.763 1.000 0.667 N 1.489 7 residues pruned to eliminate duplicates Z: 8 10.287 2.120 0.255 0.580 0.857 0.714 N 1.579 8 residues pruned to eliminate duplicates Z: 8 13.354 1.982 0.303 0.748 1.000 0.571 N 1.566 14 residues pruned to eliminate duplicates Z: 9 11.354 1.956 0.246 0.841 1.000 0.625 CB 1.228 9 residues pruned to eliminate duplicates Z: 6 4.323 1.358 0.338 0.680 1.000 0.600 CB 0.902 11 residues pruned to eliminate duplicates Z: 6 4.657 1.512 0.343 0.488 0.800 0.400 N 1.298 6 residues pruned to eliminate duplicates Z: 16 7.533 1.594 0.413 0.415 0.800 0.533 O 1.180 13 residues pruned to eliminate duplicates Z: 6 5.064 1.644 0.246 0.518 1.000 0.800 N 1.086 6 residues pruned to eliminate duplicates Z: 10 6.753 1.753 0.408 0.337 1.000 0.667 CB 1.089 10 residues pruned to eliminate duplicates Z: 13 5.589 1.706 0.079 0.513 0.833 0.583 CB 1.038 13 residues pruned to eliminate duplicates Z: 6 3.502 1.897 0.150 0.285 0.800 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 6.299 1.639 0.328 0.844 0.833 0.667 N 1.055 7 residues pruned to eliminate duplicates Z: 7 6.609 1.619 0.399 0.738 0.833 0.667 N 1.154 7 residues pruned to eliminate duplicates Z: 7 5.751 1.758 0.113 0.712 0.833 0.500 N 1.189 7 residues pruned to eliminate duplicates Z: 8 4.857 1.802 0.239 0.303 0.714 0.429 CB 1.433 7 residues pruned to eliminate duplicates Z: 7 6.737 1.972 -0.182 0.711 1.000 0.833 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 8.352 1.934 0.198 0.624 1.000 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 8 5.827 1.700 0.493 0.677 1.000 0.714 CB 0.737 6 residues pruned to eliminate duplicates Z: 8 9.258 1.931 0.132 0.662 1.000 0.857 CB 1.377 9 residues pruned to eliminate duplicates Z: 8 6.812 1.652 0.496 0.585 0.857 0.857 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 9.069 1.991 0.605 0.565 0.857 0.286 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 8.673 2.030 0.615 0.599 0.714 0.143 CB 1.274 8 residues pruned to eliminate duplicates Z: 9 7.683 1.889 0.603 0.546 0.875 0.625 CB 0.981 9 residues pruned to eliminate duplicates Z: 6 13.402 1.961 0.971 0.750 1.000 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 11 16.147 2.282 0.771 0.391 0.800 0.300 N 1.773 11 residues pruned to eliminate duplicates Z: 11 22.477 2.294 0.747 0.503 0.900 0.400 N 1.964 11 residues pruned to eliminate duplicates Z: 11 22.181 2.301 0.833 0.473 0.900 0.300 CB 1.898 11 residues pruned to eliminate duplicates Z: 11 20.346 2.317 0.706 0.463 0.900 0.600 CB 1.878 11 residues pruned to eliminate duplicates Z: 12 17.708 2.175 0.627 0.445 1.000 0.455 CB 1.597 12 residues pruned to eliminate duplicates Z: 11 17.388 2.302 1.102 0.348 0.800 0.200 N 1.675 11 residues pruned to eliminate duplicates Z: 11 9.180 1.887 0.453 0.458 0.900 0.400 CB 1.227 8 residues pruned to eliminate duplicates Z: 11 14.603 2.143 0.534 0.563 0.800 0.700 CB 1.652 11 residues pruned to eliminate duplicates Z: 10 14.469 2.065 0.569 0.593 0.889 0.444 CB 1.532 12 residues pruned to eliminate duplicates Z: 12 20.170 2.245 0.649 0.530 0.909 0.727 CB 1.755 12 residues pruned to eliminate duplicates Z: 13 18.636 2.156 0.624 0.566 0.917 0.583 CB 1.572 13 residues pruned to eliminate duplicates Z: 16 10.981 1.974 0.432 0.449 0.733 0.333 N 1.441 15 residues pruned to eliminate duplicates Z: 10 19.065 2.184 0.771 0.844 0.778 0.667 CB 1.573 10 residues pruned to eliminate duplicates Z: 12 20.201 2.306 0.692 0.657 0.818 0.636 CB 1.650 27 residues pruned to eliminate duplicates Z: 11 16.096 2.111 0.578 0.786 0.800 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 12 17.848 2.152 0.492 0.853 0.909 0.636 CB 1.362 11 residues pruned to eliminate duplicates Z: 14 17.065 1.984 0.468 0.711 0.923 0.385 CB 1.453 12 residues pruned to eliminate duplicates Z: 14 13.998 2.057 0.682 0.805 1.000 0.615 CB 0.860 14 residues pruned to eliminate duplicates Z: 11 5.440 1.683 0.420 0.593 0.900 0.400 CB 0.731 Z: 15 18.183 2.161 0.549 0.800 1.000 0.500 CB 1.116 26 residues pruned to eliminate duplicates Z: 8 8.145 1.972 0.250 0.791 1.000 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 5.737 1.867 0.309 0.736 1.000 0.600 CB 0.849 5 residues pruned to eliminate duplicates Z: 17 15.464 1.918 0.433 0.806 0.938 0.562 CB 1.148 17 residues pruned to eliminate duplicates Z: 8 5.945 1.932 0.465 0.597 1.000 0.571 CB 0.724 8 residues pruned to eliminate duplicates Z: 10 8.449 2.061 0.166 0.525 0.889 0.333 CB 1.286 5 residues pruned to eliminate duplicates Z: 8 18.164 2.074 0.807 0.766 1.000 0.714 N 1.448 8 residues pruned to eliminate duplicates Z: 11 10.148 1.840 0.302 0.704 0.900 0.600 N 1.236 11 residues pruned to eliminate duplicates Z: 12 10.718 1.977 0.511 0.485 0.818 0.455 CB 1.342 12 residues pruned to eliminate duplicates Z: 13 12.720 2.129 0.228 0.616 0.917 0.500 CB 1.373 13 residues pruned to eliminate duplicates Z: 6 8.212 2.091 0.847 0.456 0.800 0.400 CB 1.243 6 residues pruned to eliminate duplicates Z: 12 15.620 1.988 0.565 0.592 1.000 0.455 CB 1.387 12 residues pruned to eliminate duplicates Z: 10 9.188 1.897 0.921 0.468 0.778 0.444 CB 1.117 9 residues pruned to eliminate duplicates Z: 8 7.591 1.954 0.545 0.742 0.857 0.571 CB 0.892 8 residues pruned to eliminate duplicates Z: 7 5.958 2.223 0.606 0.559 1.000 0.667 CB 0.643 7 residues pruned to eliminate duplicates Z: 6 13.363 2.353 0.809 0.659 1.000 1.000 CB 1.212 6 residues pruned to eliminate duplicates Z: 17 8.722 1.910 0.313 0.389 0.750 0.312 N 1.304 Z: 15 19.140 2.216 0.431 0.820 0.929 0.643 CB 1.317 44 residues pruned to eliminate duplicates Z: 9 16.063 2.504 0.407 0.663 0.875 0.500 N 1.584 9 residues pruned to eliminate duplicates Z: 13 14.343 2.199 0.714 0.582 0.667 0.583 N 1.524 13 residues pruned to eliminate duplicates Z: 11 18.459 2.295 0.395 0.749 0.900 0.700 N 1.622 11 residues pruned to eliminate duplicates Z: 10 14.910 2.275 0.737 0.729 0.778 0.667 N 1.316 10 residues pruned to eliminate duplicates Z: 18 16.627 2.137 0.243 0.679 0.882 0.647 CB 1.460 18 residues pruned to eliminate duplicates Z: 13 22.098 2.399 0.333 0.791 0.917 0.750 CB 1.686 13 residues pruned to eliminate duplicates Z: 7 7.237 1.916 0.481 0.482 0.833 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 14 21.002 2.369 0.459 0.763 0.923 0.846 CB 1.445 14 residues pruned to eliminate duplicates Z: 12 7.596 2.120 0.602 0.424 0.636 0.182 N 1.147 12 residues pruned to eliminate duplicates Z: 12 6.182 2.185 0.482 0.328 0.636 0.455 N 1.092 12 residues pruned to eliminate duplicates Z: 7 6.665 2.000 0.200 0.577 0.833 0.667 N 1.263 7 residues pruned to eliminate duplicates Z: 12 9.532 1.899 0.442 0.707 0.727 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 10 8.735 2.091 0.560 0.442 0.889 0.444 N 1.067 10 residues pruned to eliminate duplicates Z: 11 4.320 1.871 0.559 0.298 0.500 0.400 N 1.174 10 residues pruned to eliminate duplicates Z: 7 6.843 1.649 0.082 0.711 1.000 1.000 N 1.294 6 residues pruned to eliminate duplicates Z: 6 4.469 1.682 -0.038 0.532 1.000 0.800 N 1.197 6 residues pruned to eliminate duplicates Z: 8 4.014 1.530 0.196 0.441 1.000 0.286 CB 0.881 8 residues pruned to eliminate duplicates Z: 6 3.626 1.681 -0.084 0.415 1.000 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 3.234 1.787 -0.112 0.391 0.833 0.500 CB 1.121 7 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 12 D: 6 E: 11 F: 10 G: 8 H: 7 I: 8 J: 6 K: 12 L: 8 M: 16 N: 6 O: 9 P: 8 Q: 12 R: 17 S: 27 T: 7 U: 13 CC for partial structure against native data = 13.12 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.582, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.655, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.650, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.724 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.47 - 4.33 - 3.77 - 3.42 - 3.17 - 2.98 - 2.83 - 2.70 - 2.60 - 2.51 0.635 0.717 0.731 0.653 0.661 0.630 0.589 0.530 0.473 0.454 0.798 0.867 0.884 0.799 0.805 0.787 0.733 0.666 0.591 0.568 N 4563 4527 4574 4557 4576 4557 4511 4780 4326 4423 Estimated mean FOM = 0.608 Pseudo-free CC = 63.16 % Best trace (cycle 2 with CC 24.87%) was saved as ./2f4l-2.5-parrot-noncs/2f4l-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 36.0 - FFTs and peak-searches 71.8 - Sphere of influence 3.3 - Rest of density modification 0.0 - Alpha-helix search 6082.0 - Tripeptide search 14475.9 - Chain tracing 0.0 - NCS analysis 182.6 - B-value refinement for trace 1.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 07:37:34 Total time: 20853.36 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 350.28 Used memory is bytes: 64621280