++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:23:58 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.ins Phases from ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phi Native data from ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.hkl Listing output to ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.lst Phases output to ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phs Poly-Ala trace output to ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 3 2 Allowed origin shift code: 14 34510 Reflections read from file ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.phi 34510 Reflections read from file ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.hkl 34510 Unique data, highest resolution = 2.670 Angstroms Anisotropic scaling: intensities multiplied by 0.000000h^2 +0.000000k^2 +0.000000l^2 +0.000000kl +0.000000hl +0.000000hk 43 Reflections with d > 2.870 and 0 in range 2.870 > d > 2.670 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 33 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.723 = 0.168, Contrast = 0.086, Connect. = 0.571 for dens.mod. cycle 1 = 0.179, Contrast = 0.232, Connect. = 0.615 for dens.mod. cycle 2 = 0.194, Contrast = 0.393, Connect. = 0.689 for dens.mod. cycle 3 = 0.213, Contrast = 0.460, Connect. = 0.707 for dens.mod. cycle 4 = 0.225, Contrast = 0.481, Connect. = 0.701 for dens.mod. cycle 5 = 0.242, Contrast = 0.504, Connect. = 0.702 for dens.mod. cycle 6 = 0.263, Contrast = 0.516, Connect. = 0.698 for dens.mod. cycle 7 = 0.284, Contrast = 0.527, Connect. = 0.694 for dens.mod. cycle 8 = 0.298, Contrast = 0.549, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3741 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.240 1.498 0.330 0.487 0.833 0.500 CB 0.807 B: 7 3.152 1.732 0.390 0.250 0.667 0.333 CB 1.069 C: 7 6.076 1.631 0.388 0.802 0.667 0.667 O 1.262 D: 9 12.804 1.708 0.950 0.798 0.875 0.875 N 1.197 E: 12 7.802 1.552 0.332 0.814 0.909 0.636 CB 0.952 F: 7 5.742 1.600 0.600 0.495 1.000 1.000 CB 0.920 G: 14 10.270 1.471 0.606 0.899 1.000 0.923 CB 0.862 H: 11 6.226 1.660 0.319 0.415 0.900 0.800 CB 1.092 I: 10 5.532 1.344 0.253 0.791 0.889 0.667 CB 0.953 J: 7 4.364 1.383 0.554 0.786 0.833 0.500 CB 0.774 K: 7 5.336 1.511 0.274 0.476 1.000 0.333 CB 1.160 L: 7 4.249 1.590 0.239 0.385 1.000 0.667 N 0.995 5 residues pruned to eliminate duplicates M: 7 2.840 1.700 0.408 0.237 0.667 0.333 CB 0.987 N: 9 3.530 1.463 0.265 0.366 0.750 0.500 N 1.039 O: 10 5.090 1.453 0.583 0.475 0.889 0.556 CB 0.851 P: 11 6.685 1.413 0.489 0.821 0.900 0.700 O 0.845 10 residues pruned to eliminate duplicates Q: 17 12.441 1.658 0.506 0.786 0.750 0.562 CB 1.293 7 residues pruned to eliminate duplicates R: 11 11.196 1.629 0.468 0.856 1.000 0.700 CB 1.093 14 residues pruned to eliminate duplicates S: 7 4.407 1.619 0.514 0.381 0.833 0.500 CB 1.001 T: 12 7.140 1.351 0.570 0.765 0.818 0.636 O 0.980 10 residues pruned to eliminate duplicates U: 7 3.673 1.398 0.511 0.714 0.833 0.500 O 0.702 V: 8 7.170 1.694 0.368 0.823 0.714 0.714 CB 1.237 W: 16 13.553 1.644 0.442 0.875 0.933 0.667 CB 1.150 15 residues pruned to eliminate duplicates 6 1.681 1.426 0.214 0.314 0.600 0.400 CB 0.889 ? X: 9 4.056 1.536 0.539 0.272 0.750 0.250 N 1.048 Y: 7 3.227 1.438 0.939 0.432 0.667 0.333 CB 0.761 Z: 9 8.763 1.574 0.820 0.765 0.875 0.625 O 0.977 9 residues pruned to eliminate duplicates Z: 9 7.794 1.520 0.437 0.867 1.000 0.625 CB 0.923 9 residues pruned to eliminate duplicates Z: 6 4.043 1.233 0.564 0.704 0.800 0.600 N 0.974 Z: 9 6.383 1.450 0.314 0.706 0.875 0.250 O 1.122 Z: 6 2.471 1.300 0.334 0.784 0.800 0.600 CB 0.620 Z: 11 8.091 1.515 0.737 0.851 0.900 0.800 CB 0.800 11 residues pruned to eliminate duplicates Z: 10 7.492 1.417 0.343 0.868 1.000 0.889 O 0.959 Z: 6 3.106 1.503 0.490 0.430 0.600 0.200 CB 1.112 Z: 15 12.696 1.515 0.593 0.864 0.929 0.786 CB 1.110 15 residues pruned to eliminate duplicates Z: 8 2.661 1.669 0.108 0.445 0.714 0.286 CB 0.805 Z: 9 4.859 1.502 0.874 0.670 0.750 0.375 CB 0.696 6 1.669 1.468 0.597 0.272 0.600 0.400 CB 0.688 ? Z: 16 9.165 1.595 0.602 0.803 0.800 0.467 CB 0.888 16 residues pruned to eliminate duplicates Z: 10 3.484 1.495 0.330 0.275 0.778 0.333 CB 0.968 Z: 7 2.076 1.429 0.357 0.382 0.833 0.333 CB 0.594 Z: 6 7.258 1.526 1.223 0.698 1.000 1.000 CB 0.798 Z: 11 11.224 1.701 0.403 0.771 0.900 0.500 O 1.301 11 residues pruned to eliminate duplicates Z: 7 4.088 1.696 0.450 0.547 0.667 0.500 CB 0.972 Z: 10 5.675 1.554 0.290 0.433 0.889 0.444 CB 1.138 Z: 9 3.221 1.426 0.343 0.264 0.750 0.625 CB 1.039 Z: 8 4.595 1.542 0.831 0.778 0.857 0.571 CB 0.562 Z: 7 3.364 1.470 0.182 0.485 0.833 0.500 N 0.963 Z: 11 5.293 1.470 0.309 0.748 0.700 0.500 O 0.996 8 residues pruned to eliminate duplicates Z: 9 5.398 1.508 0.755 0.791 0.875 0.500 CB 0.639 9 residues pruned to eliminate duplicates Z: 7 8.585 1.739 0.898 0.465 1.000 0.333 CB 1.101 4 residues pruned to eliminate duplicates Z: 6 2.252 1.321 0.253 0.294 0.800 0.600 CB 0.958 Z: 10 10.293 1.584 0.979 0.831 1.000 0.778 CB 0.822 6 residues pruned to eliminate duplicates Z: 9 4.707 1.778 0.028 0.351 1.000 0.375 CB 1.070 Z: 6 4.263 1.253 0.392 0.804 1.000 0.600 CB 0.838 Z: 6 4.403 1.403 0.604 0.446 0.800 0.600 N 1.156 Z: 6 4.793 1.601 0.666 0.797 0.600 0.600 O 1.033 10 residues pruned to eliminate duplicates 8 1.220 1.301 0.793 0.344 0.571 0.571 CB 0.410 ? Z: 6 2.501 1.313 -0.015 0.486 1.000 0.600 CB 0.877 Z: 12 10.564 1.523 0.479 0.874 1.000 0.818 O 1.029 7 residues pruned to eliminate duplicates Z: 6 3.447 1.542 0.612 0.349 0.800 0.400 N 0.914 7 residues pruned to eliminate duplicates Z: 8 2.888 1.277 0.305 0.325 1.000 0.571 N 0.794 Z: 9 11.252 1.518 0.697 0.767 1.000 0.625 N 1.220 9 residues pruned to eliminate duplicates Z: 12 5.905 1.471 0.779 0.337 0.727 0.364 O 1.118 Z: 8 5.235 1.560 0.657 0.301 0.714 0.571 N 1.337 Z: 6 2.185 1.403 0.021 0.675 1.000 0.800 CB 0.581 Z: 9 3.279 1.300 0.619 0.315 0.750 0.750 CB 0.902 Z: 6 3.984 1.336 0.086 0.674 1.000 0.800 CB 1.045 Z: 11 3.877 1.474 0.022 0.447 1.000 0.500 CB 0.859 Z: 9 2.647 1.462 0.159 0.183 0.750 0.375 N 1.078 Z: 6 2.385 1.289 0.401 0.444 1.000 0.600 CB 0.626 Z: 7 4.256 1.498 0.593 0.585 0.833 0.333 CB 0.806 7 residues pruned to eliminate duplicates Z: 8 7.455 1.447 0.698 0.853 1.000 0.714 CB 0.847 6 residues pruned to eliminate duplicates Z: 9 7.378 1.492 0.411 0.860 0.875 0.500 O 1.042 12 residues pruned to eliminate duplicates Z: 8 5.001 1.678 0.246 0.448 1.000 0.571 CB 0.954 Z: 9 6.385 1.444 0.212 0.871 0.875 0.750 N 1.075 9 residues pruned to eliminate duplicates Z: 9 2.787 1.396 0.483 0.508 0.625 0.375 CB 0.755 Z: 9 3.161 1.436 0.294 0.294 0.750 0.500 N 1.010 Z: 7 5.463 1.266 0.641 0.818 0.833 0.667 O 0.977 Z: 6 3.833 1.530 0.496 0.308 0.800 0.600 CB 1.158 Z: 7 4.302 1.367 0.598 0.611 0.833 0.500 CB 0.868 Z: 8 5.318 1.584 0.199 0.823 0.857 0.143 CB 0.933 9 residues pruned to eliminate duplicates Z: 8 4.357 1.697 0.629 0.618 1.000 0.429 CB 0.533 Z: 8 5.598 1.454 0.440 0.808 0.857 0.714 CB 0.901 8 residues pruned to eliminate duplicates Z: 7 4.635 1.615 0.443 0.469 0.833 0.333 CB 1.006 6 residues pruned to eliminate duplicates Z: 9 3.583 1.696 0.361 0.185 0.750 0.375 CB 1.068 Z: 8 4.603 1.277 0.416 0.766 1.000 0.857 CB 0.760 6 residues pruned to eliminate duplicates Z: 10 10.380 1.718 0.737 0.751 0.778 0.556 O 1.192 10 residues pruned to eliminate duplicates 6 1.802 1.369 0.383 0.358 0.600 0.400 CB 0.827 ? Z: 6 2.509 1.531 0.604 0.281 0.800 0.400 CB 0.731 6 residues pruned to eliminate duplicates Z: 7 3.861 1.504 0.660 0.276 1.000 0.333 CB 0.813 Z: 6 5.987 1.623 0.426 0.639 1.000 0.800 CB 1.016 Z: 8 5.800 1.493 1.127 0.478 1.000 0.571 CB 0.706 Z: 7 3.385 1.514 -0.015 0.644 1.000 0.667 CB 0.809 Z: 6 2.598 1.184 0.407 0.535 1.000 0.600 CB 0.673 Z: 9 4.334 1.559 0.219 0.366 0.875 0.375 N 1.063 9 residues pruned to eliminate duplicates Z: 9 6.182 1.586 0.506 0.750 0.625 0.375 CB 1.172 16 residues pruned to eliminate duplicates Z: 9 5.437 1.506 0.379 0.588 0.750 0.750 CB 1.134 5 residues pruned to eliminate duplicates 8 1.599 1.400 0.248 0.351 0.714 0.429 N 0.569 ? Z: 9 7.017 1.455 0.361 0.857 0.875 0.750 CB 1.055 8 residues pruned to eliminate duplicates 6 1.186 1.209 0.272 0.754 0.800 0.800 CB 0.344 ? Z: 6 2.080 1.211 0.766 0.521 0.600 0.600 O 0.710 Z: 7 9.394 1.492 1.202 0.836 0.833 0.333 CB 1.048 Z: 13 4.087 1.466 0.359 0.192 0.917 0.333 CB 0.934 Z: 10 2.875 1.385 0.423 0.361 0.778 0.222 CB 0.726 10 residues pruned to eliminate duplicates Z: 6 2.185 1.057 0.445 0.731 1.000 0.800 CA 0.520 6 1.449 1.187 0.429 0.309 0.600 0.400 N 0.787 ? Z: 10 4.213 1.484 0.692 0.268 0.778 0.444 CB 0.936 7 residues pruned to eliminate duplicates Z: 11 3.080 1.497 0.397 0.452 0.700 0.300 CB 0.699 6 1.207 1.424 -0.241 0.294 0.800 0.200 CB 0.786 ? Z: 6 5.957 1.442 0.716 0.594 1.000 0.800 CB 0.984 6 1.533 1.249 0.333 0.359 0.600 0.400 CB 0.799 ? Z: 7 3.909 1.581 0.514 0.279 0.833 0.333 N 1.028 7 residues pruned to eliminate duplicates Z: 10 3.346 1.266 0.299 0.361 0.889 0.444 CB 0.886 Z: 8 2.641 1.357 0.658 0.312 0.571 0.286 N 0.957 Z: 9 6.832 1.456 0.516 0.866 0.750 0.750 CB 1.069 8 residues pruned to eliminate duplicates 6 1.583 1.291 0.010 0.341 1.000 0.600 CB 0.645 ? Z: 8 3.786 1.283 0.556 0.374 0.857 0.714 CB 0.957 Z: 7 3.805 1.428 0.781 0.687 0.667 0.667 CB 0.772 6 residues pruned to eliminate duplicates Z: 6 3.815 1.594 0.379 0.317 0.800 0.600 O 1.187 Z: 7 6.267 1.427 0.996 0.606 0.833 0.667 O 0.975 6 1.684 1.062 0.334 0.304 1.000 0.600 CB 0.662 ? Z: 8 3.506 1.227 0.114 0.540 0.857 0.571 O 1.086 299 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 13 D: 9 E: 6 F: 7 G: 12 H: 10 I: 9 J: 12 K: 6 L: 9 M: 6 N: 6 O: 9 P: 13 Q: 7 R: 10 S: 8 T: 13 U: 17 V: 23 W: 11 X: 6 Y: 9 Z: 8 Z: 8 Z: 7 Z: 24 CC for partial structure against native data = 15.86 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.498, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.694, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.719, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.738, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.749, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.762, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.766, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.766, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3021 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 522 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 21.394 1.923 0.387 0.841 1.000 0.778 O 1.411 B: 21 21.147 1.839 0.816 0.873 0.900 0.600 CB 1.146 C: 6 8.523 2.289 0.105 0.592 0.800 0.400 CB 1.725 D: 20 20.327 1.912 0.280 0.902 1.000 1.000 CB 1.359 21 residues pruned to eliminate duplicates E: 13 23.684 1.951 0.651 0.868 0.917 0.750 CB 1.693 F: 17 23.784 2.093 0.470 0.809 0.875 0.750 CB 1.687 19 residues pruned to eliminate duplicates G: 6 4.154 2.004 0.322 0.469 0.600 0.600 CB 1.206 5 residues pruned to eliminate duplicates H: 18 24.094 2.000 0.704 0.892 0.882 0.529 N 1.396 17 residues pruned to eliminate duplicates I: 8 12.839 1.965 0.567 0.874 1.000 0.714 CB 1.147 J: 12 23.444 2.011 0.593 0.898 1.000 1.000 CB 1.578 12 residues pruned to eliminate duplicates K: 9 12.878 1.826 0.434 0.889 0.875 0.875 CB 1.431 L: 9 9.371 1.632 0.655 0.780 0.875 0.500 N 1.095 M: 15 19.115 1.950 0.573 0.826 0.857 0.571 N 1.465 16 residues pruned to eliminate duplicates N: 18 19.200 1.946 0.720 0.909 0.941 0.706 CB 1.049 19 residues pruned to eliminate duplicates O: 7 7.494 1.935 0.207 0.549 0.833 0.500 N 1.498 7 residues pruned to eliminate duplicates P: 15 9.488 1.702 0.253 0.825 0.929 0.500 CB 0.966 8 residues pruned to eliminate duplicates Q: 16 15.022 1.678 0.503 0.912 1.000 0.933 CB 1.089 R: 10 13.337 1.933 0.456 0.890 1.000 1.000 CB 1.136 15 residues pruned to eliminate duplicates 6 1.404 1.995 -0.202 0.867 1.000 1.000 CB 0.288 ? S: 8 8.058 1.903 0.233 0.807 1.000 1.000 O 0.993 T: 14 23.749 1.827 0.708 0.920 1.000 1.000 CB 1.486 13 residues pruned to eliminate duplicates U: 7 5.428 1.807 0.279 0.259 1.000 0.500 CB 1.263 V: 10 10.372 1.801 0.282 0.881 0.889 0.889 CB 1.220 10 residues pruned to eliminate duplicates W: 8 8.265 1.720 0.822 0.782 0.857 0.714 CB 0.907 X: 17 19.012 1.887 0.820 0.746 0.938 0.750 N 1.185 17 residues pruned to eliminate duplicates Y: 9 16.182 1.920 0.415 0.847 1.000 0.500 O 1.563 9 residues pruned to eliminate duplicates Z: 19 24.375 1.974 0.735 0.737 0.833 0.667 CB 1.627 18 residues pruned to eliminate duplicates Z: 8 7.442 1.548 0.601 0.753 1.000 0.714 CB 0.906 Z: 15 22.996 1.985 0.612 0.826 0.929 0.714 N 1.560 15 residues pruned to eliminate duplicates Z: 9 11.267 1.753 0.347 0.845 1.000 0.875 CB 1.254 9 residues pruned to eliminate duplicates Z: 18 22.427 1.795 0.941 0.841 0.941 0.706 CB 1.237 17 residues pruned to eliminate duplicates Z: 8 4.606 1.770 0.418 0.587 0.714 0.714 CB 0.893 Z: 8 11.721 1.841 0.517 0.862 1.000 0.429 N 1.164 6 residues pruned to eliminate duplicates Z: 13 25.272 1.908 0.712 0.926 1.000 0.833 CB 1.567 14 residues pruned to eliminate duplicates Z: 12 16.863 1.882 0.548 0.911 1.000 1.000 CB 1.237 8 residues pruned to eliminate duplicates Z: 8 4.503 1.626 0.029 0.805 0.857 0.714 O 0.910 8 residues pruned to eliminate duplicates Z: 18 24.015 1.979 0.466 0.841 0.941 0.765 CB 1.590 18 residues pruned to eliminate duplicates Z: 11 6.094 1.761 0.069 0.886 1.000 0.800 CB 0.739 11 residues pruned to eliminate duplicates Z: 14 11.528 1.791 0.291 0.928 1.000 1.000 CB 0.968 14 residues pruned to eliminate duplicates Z: 11 4.597 1.624 0.077 0.303 0.900 0.500 CB 1.149 Z: 10 10.137 1.796 0.941 0.878 0.889 0.889 CB 0.791 Z: 19 23.343 1.892 0.671 0.869 0.944 0.722 N 1.346 19 residues pruned to eliminate duplicates Z: 19 21.979 1.936 0.466 0.892 1.000 0.778 CB 1.311 19 residues pruned to eliminate duplicates Z: 14 10.646 1.641 0.379 0.897 1.000 0.923 CB 0.934 Z: 7 2.724 1.232 0.441 0.398 0.833 0.667 CB 0.837 Z: 6 4.573 1.810 -0.016 0.667 0.800 0.600 N 1.230 6 1.808 1.436 0.292 0.290 0.800 0.600 CB 0.690 ? Z: 6 6.795 1.514 0.493 0.783 1.000 1.000 N 1.049 Z: 6 2.523 1.477 0.446 0.430 0.600 0.400 O 0.947 8 1.849 1.395 0.189 0.257 0.714 0.429 CB 0.779 ? Z: 10 2.490 1.394 0.238 0.176 0.778 0.444 CB 0.914 Z: 13 20.715 1.857 0.833 0.896 0.917 0.833 O 1.373 13 residues pruned to eliminate duplicates Z: 9 12.129 1.768 0.492 0.800 0.875 0.750 CB 1.429 9 residues pruned to eliminate duplicates Z: 19 20.716 1.894 0.857 0.892 0.944 0.722 CB 1.056 19 residues pruned to eliminate duplicates Z: 9 8.852 1.602 0.666 0.756 0.875 0.500 O 1.067 9 residues pruned to eliminate duplicates Z: 6 2.082 1.547 0.897 0.295 0.600 0.400 CB 0.665 Z: 11 2.418 1.492 0.207 0.258 0.600 0.300 N 0.934 6 1.197 1.395 0.351 0.282 0.400 0.400 N 0.908 ? Z: 7 14.213 1.808 0.659 0.804 1.000 0.833 N 1.483 6 residues pruned to eliminate duplicates Z: 8 3.987 1.670 0.246 0.334 0.857 0.429 CB 1.013 6 residues pruned to eliminate duplicates Z: 19 25.826 1.923 0.520 0.834 1.000 0.722 CB 1.561 19 residues pruned to eliminate duplicates Z: 11 15.836 1.916 0.717 0.909 1.000 1.000 CB 1.080 10 residues pruned to eliminate duplicates Z: 10 9.266 1.495 0.669 0.480 1.000 0.444 CB 1.263 Z: 9 18.307 1.738 1.012 0.842 1.000 0.750 CB 1.379 9 residues pruned to eliminate duplicates Z: 12 5.947 1.459 0.619 0.758 0.727 0.455 CB 0.830 12 residues pruned to eliminate duplicates Z: 8 12.881 2.008 0.580 0.701 0.857 0.286 CB 1.491 8 residues pruned to eliminate duplicates Z: 18 16.044 1.851 0.454 0.783 1.000 0.824 CB 1.127 18 residues pruned to eliminate duplicates Z: 9 7.211 1.746 0.389 0.596 0.875 0.625 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 3.243 1.591 0.335 0.530 1.000 0.400 N 0.664 6 1.333 1.227 0.695 0.592 0.600 0.600 N 0.438 ? Z: 8 6.695 1.702 0.336 0.802 1.000 0.571 O 0.854 Z: 9 11.824 1.719 0.868 0.840 1.000 0.625 CB 0.971 14 residues pruned to eliminate duplicates Z: 8 13.536 1.812 0.689 0.824 0.857 0.571 N 1.473 8 residues pruned to eliminate duplicates Z: 8 11.061 1.926 0.669 0.864 1.000 0.714 CB 0.953 8 residues pruned to eliminate duplicates Z: 9 3.845 1.894 0.191 0.538 0.875 0.750 CB 0.663 Z: 9 12.216 1.859 0.447 0.871 1.000 1.000 CB 1.171 9 residues pruned to eliminate duplicates 7 1.751 1.273 0.081 0.386 0.667 0.500 CB 0.879 ? Z: 15 4.677 1.676 0.197 0.246 0.714 0.571 CB 1.170 Z: 6 2.230 1.388 0.577 0.294 0.800 0.800 N 0.717 Z: 13 9.546 1.762 0.215 0.884 0.917 0.917 CB 1.015 13 residues pruned to eliminate duplicates Z: 11 9.864 1.672 0.595 0.850 0.900 0.700 N 0.962 10 residues pruned to eliminate duplicates Z: 10 8.212 1.662 0.287 0.769 0.889 0.667 CB 1.134 Z: 30 15.427 1.720 0.578 0.501 0.828 0.517 CB 1.274 30 residues pruned to eliminate duplicates Z: 8 13.677 1.933 0.495 0.809 0.857 0.714 CB 1.595 8 residues pruned to eliminate duplicates Z: 15 6.713 1.700 0.327 0.445 0.643 0.286 CB 1.309 14 residues pruned to eliminate duplicates Z: 7 9.308 1.768 0.455 0.856 1.000 1.000 CB 1.089 5 residues pruned to eliminate duplicates 6 1.766 1.713 0.346 0.354 0.600 0.400 N 0.669 ? Z: 6 4.724 1.276 0.562 0.654 1.000 0.400 CA 0.919 Z: 6 2.875 1.250 0.989 0.592 0.800 0.600 CB 0.592 Z: 6 2.507 1.332 0.353 0.480 0.600 0.600 CB 1.058 Z: 9 10.483 1.880 0.184 0.907 1.000 1.000 CB 1.183 9 residues pruned to eliminate duplicates Z: 14 6.512 1.572 0.266 0.671 0.923 0.538 CB 0.839 Z: 6 4.216 1.308 1.215 0.446 0.800 0.400 N 0.860 Z: 13 11.473 1.682 0.795 0.853 0.833 0.500 N 0.973 12 residues pruned to eliminate duplicates Z: 9 4.731 1.737 0.027 0.779 0.875 0.750 CB 0.838 6 residues pruned to eliminate duplicates Z: 6 2.744 1.335 0.440 0.530 0.800 0.600 CB 0.775 Z: 9 7.559 1.719 0.404 0.404 0.875 0.250 CB 1.399 Z: 9 4.512 1.812 0.260 0.337 0.750 0.750 CB 1.113 Z: 6 4.107 1.370 0.804 0.296 0.800 0.600 CB 1.167 Z: 10 5.281 1.580 0.312 0.776 0.778 0.667 CB 0.856 Z: 15 21.729 1.789 0.528 0.904 1.000 0.857 N 1.513 15 residues pruned to eliminate duplicates Z: 9 17.356 1.865 0.843 0.913 1.000 1.000 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 4.240 1.781 0.129 0.360 0.857 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 16 17.042 1.860 0.891 0.735 0.933 0.867 CB 1.086 16 residues pruned to eliminate duplicates Z: 15 5.745 1.555 0.464 0.321 0.714 0.286 CB 1.151 15 residues pruned to eliminate duplicates Z: 7 2.440 1.461 0.139 0.539 1.000 0.667 CB 0.576 Z: 8 8.108 1.401 0.565 0.812 1.000 0.429 O 1.066 Z: 8 4.377 1.495 0.518 0.571 0.857 0.571 O 0.794 Z: 14 21.567 1.814 0.544 0.890 1.000 0.846 CB 1.537 13 residues pruned to eliminate duplicates Z: 6 4.686 1.775 -0.044 0.528 1.000 0.600 CB 1.201 Z: 9 4.888 1.585 0.656 0.744 0.875 0.500 CB 0.605 Z: 8 9.637 1.510 0.866 0.882 1.000 0.857 O 0.936 Z: 16 21.540 2.016 0.626 0.754 0.933 0.667 CB 1.449 16 residues pruned to eliminate duplicates Z: 14 6.559 1.610 0.541 0.770 0.846 0.385 CB 0.682 14 residues pruned to eliminate duplicates Z: 8 3.239 1.793 0.314 0.884 0.857 0.857 CB 0.438 8 residues pruned to eliminate duplicates Z: 6 2.326 1.314 0.208 0.511 0.600 0.600 N 1.080 6 1.192 1.311 0.274 0.498 1.000 0.400 CB 0.320 ? Z: 8 8.608 1.720 0.478 0.879 1.000 1.000 O 0.928 8 residues pruned to eliminate duplicates Z: 13 4.643 1.706 0.617 0.232 0.750 0.417 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 6.009 1.512 1.008 0.596 0.800 0.800 N 1.009 6 residues pruned to eliminate duplicates Z: 12 5.479 1.613 0.695 0.856 0.909 0.545 CB 0.490 12 residues pruned to eliminate duplicates Z: 7 5.371 1.188 0.589 0.862 1.000 1.000 N 0.853 Z: 8 4.070 1.507 0.324 0.407 0.714 0.429 CB 1.191 Z: 6 5.956 1.437 0.602 0.769 1.000 0.600 N 0.912 Z: 13 4.753 1.606 0.474 0.327 0.667 0.583 N 1.051 6 1.929 1.251 0.489 0.299 0.600 0.600 CB 0.966 ? 6 1.872 1.250 0.076 0.398 0.800 0.400 N 0.866 ? Z: 6 2.662 1.312 0.537 0.761 0.800 0.800 CB 0.585 Z: 9 2.718 1.327 0.404 0.290 0.750 0.250 CB 0.870 Z: 11 14.226 1.898 0.797 0.860 0.900 0.700 CB 1.078 11 residues pruned to eliminate duplicates Z: 12 4.380 1.616 0.004 0.387 0.818 0.455 CB 1.121 Z: 8 5.253 1.357 0.981 0.322 0.857 0.714 N 1.049 Z: 13 8.356 1.490 0.507 0.816 0.750 0.417 CB 1.088 8 residues pruned to eliminate duplicates Z: 9 5.449 1.824 0.420 0.409 0.625 0.375 N 1.310 6 residues pruned to eliminate duplicates Z: 8 3.105 1.453 0.358 0.541 0.857 0.571 N 0.667 8 residues pruned to eliminate duplicates Z: 6 4.159 1.628 0.259 0.441 0.800 0.400 CB 1.205 Z: 11 4.636 1.520 0.505 0.344 0.700 0.400 N 1.085 Z: 7 4.881 1.682 0.079 0.357 1.000 0.500 N 1.282 Z: 7 3.438 1.344 0.152 0.555 1.000 0.833 N 0.859 Z: 8 5.811 1.655 0.221 0.800 1.000 0.857 CB 0.836 Z: 14 5.494 1.552 0.654 0.303 0.692 0.308 CB 1.068 14 residues pruned to eliminate duplicates Z: 8 5.117 1.477 0.640 0.890 1.000 0.429 CB 0.574 7 residues pruned to eliminate duplicates Z: 19 12.672 1.810 0.635 0.545 0.889 0.556 N 1.087 19 residues pruned to eliminate duplicates Z: 17 21.690 2.025 0.462 0.860 1.000 0.812 CB 1.347 17 residues pruned to eliminate duplicates Z: 7 2.032 1.629 0.094 0.252 0.667 0.333 CB 0.928 Z: 8 2.552 1.528 -0.122 0.488 0.857 0.429 CB 0.850 6 residues pruned to eliminate duplicates Z: 6 3.422 1.267 0.615 0.637 0.800 0.600 N 0.823 Z: 6 5.516 1.865 0.260 0.346 1.000 0.200 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 5.582 1.457 0.168 0.831 1.000 0.857 CB 0.932 Z: 7 2.969 1.546 0.172 0.198 0.833 0.833 CB 1.150 Z: 8 3.901 1.612 0.504 0.712 0.571 0.286 CB 0.878 14 residues pruned to eliminate duplicates Z: 8 2.573 1.331 0.971 0.268 0.571 0.286 CB 0.845 Z: 14 12.699 1.711 0.486 0.687 1.000 0.692 CB 1.167 14 residues pruned to eliminate duplicates Z: 6 2.937 1.670 0.424 0.392 0.600 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 6 2.355 1.280 0.144 0.448 0.800 0.600 O 0.948 Z: 7 3.836 1.509 0.116 0.691 0.833 0.833 CB 0.936 Z: 6 2.726 1.349 0.677 0.365 0.600 0.200 N 1.039 6 1.136 1.291 0.760 0.486 0.800 0.600 CB 0.284 ? Z: 8 3.663 1.614 0.485 0.295 0.714 0.143 CB 1.018 Z: 13 9.213 1.722 0.409 0.827 0.917 0.667 CB 0.901 13 residues pruned to eliminate duplicates Z: 6 3.455 1.227 0.496 0.528 0.800 0.600 C 1.024 Z: 6 5.924 1.538 0.819 0.724 1.000 0.200 CB 0.774 Z: 9 5.825 1.496 0.969 0.392 0.750 0.375 CB 1.045 Z: 10 3.240 1.271 0.438 0.321 0.778 0.444 O 0.925 7 1.778 1.358 0.136 0.242 0.833 0.667 N 0.761 ? Using tripeptides from previous cycle as seeds Z: 12 11.113 1.752 0.484 0.725 0.909 0.818 CB 1.158 13 residues pruned to eliminate duplicates Z: 12 16.021 1.790 0.580 0.895 1.000 0.909 CB 1.224 12 residues pruned to eliminate duplicates Z: 11 14.317 1.800 0.552 0.779 1.000 0.600 CB 1.267 11 residues pruned to eliminate duplicates Z: 14 12.464 1.647 0.678 0.658 0.846 0.538 N 1.277 14 residues pruned to eliminate duplicates Z: 12 12.474 1.795 0.452 0.728 0.909 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 13 10.431 1.533 0.404 0.748 1.000 0.667 CB 1.120 13 residues pruned to eliminate duplicates Z: 13 10.866 1.777 0.499 0.671 0.833 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 15 11.911 1.798 0.345 0.795 0.857 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 14 12.692 1.827 0.320 0.846 0.923 0.769 CB 1.176 15 residues pruned to eliminate duplicates Z: 17 11.376 1.676 0.320 0.794 0.875 0.812 CB 1.136 17 residues pruned to eliminate duplicates Z: 13 13.680 1.780 0.533 0.825 1.000 0.833 CB 1.092 13 residues pruned to eliminate duplicates Z: 13 8.483 1.668 0.423 0.558 1.000 0.500 CB 0.975 13 residues pruned to eliminate duplicates Z: 9 5.843 1.750 0.163 0.344 0.875 0.500 CB 1.374 22 residues pruned to eliminate duplicates Z: 6 6.712 1.784 0.266 0.591 1.000 0.800 CB 1.219 8 residues pruned to eliminate duplicates Z: 13 21.258 1.936 0.681 0.872 1.000 0.750 CB 1.374 14 residues pruned to eliminate duplicates Z: 13 21.613 1.971 0.681 0.878 1.000 0.833 CB 1.367 13 residues pruned to eliminate duplicates Z: 14 20.265 1.859 0.553 0.810 0.923 0.769 CB 1.610 14 residues pruned to eliminate duplicates Z: 25 20.125 1.865 0.486 0.597 0.917 0.542 CB 1.474 25 residues pruned to eliminate duplicates Z: 13 18.444 1.892 0.515 0.810 0.917 0.917 O 1.547 13 residues pruned to eliminate duplicates Z: 22 17.238 1.847 0.676 0.634 0.810 0.619 N 1.324 22 residues pruned to eliminate duplicates Z: 14 20.055 1.864 0.831 0.770 0.846 0.615 CB 1.516 14 residues pruned to eliminate duplicates Z: 15 17.461 1.866 0.651 0.679 0.857 0.643 CB 1.499 15 residues pruned to eliminate duplicates Z: 14 17.265 1.878 0.714 0.802 0.846 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 22 19.952 1.889 0.443 0.679 0.952 0.762 CB 1.422 23 residues pruned to eliminate duplicates Z: 14 18.162 1.797 0.636 0.851 0.923 0.692 N 1.374 14 residues pruned to eliminate duplicates 6 1.746 1.598 0.102 0.274 0.800 0.200 CB 0.716 ? Z: 9 4.619 1.763 0.379 0.308 0.750 0.250 CB 1.108 6 1.105 1.574 0.241 0.335 0.400 0.200 CB 0.758 ? Z: 9 7.247 1.456 0.965 0.457 0.875 0.625 N 1.069 Z: 7 4.097 1.463 0.182 0.397 1.000 0.500 O 1.078 Z: 17 15.009 1.796 0.568 0.748 0.875 0.625 CB 1.220 12 residues pruned to eliminate duplicates Z: 17 16.552 1.800 0.634 0.807 0.875 0.750 CB 1.231 17 residues pruned to eliminate duplicates Z: 14 15.087 1.840 0.535 0.857 0.923 0.923 CB 1.183 14 residues pruned to eliminate duplicates Z: 15 9.581 1.782 0.328 0.740 0.714 0.571 CB 1.222 15 residues pruned to eliminate duplicates Z: 10 10.783 1.826 0.871 0.676 0.778 0.222 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 12.143 1.988 0.786 0.654 1.000 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 7 6.548 1.797 0.374 0.285 1.000 0.167 O 1.380 7 residues pruned to eliminate duplicates Z: 11 8.548 1.804 0.805 0.460 0.700 0.300 CB 1.235 11 residues pruned to eliminate duplicates Z: 14 11.573 1.709 0.767 0.579 0.846 0.462 CB 1.164 14 residues pruned to eliminate duplicates Z: 9 12.117 1.906 0.525 0.772 1.000 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 9.718 1.749 0.333 0.615 0.889 0.444 N 1.403 10 residues pruned to eliminate duplicates Z: 7 13.900 2.030 0.526 0.694 1.000 0.667 N 1.535 7 residues pruned to eliminate duplicates Z: 9 15.272 1.975 0.280 0.867 1.000 1.000 CB 1.563 9 residues pruned to eliminate duplicates Z: 10 11.915 1.852 0.799 0.679 0.889 0.667 CB 1.138 10 residues pruned to eliminate duplicates Z: 9 11.639 1.875 0.667 0.756 0.875 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 7 14.430 2.019 0.494 0.845 1.000 0.333 CB 1.452 7 residues pruned to eliminate duplicates Z: 8 4.599 1.782 0.007 0.394 0.857 0.429 CB 1.264 12 residues pruned to eliminate duplicates Z: 6 3.074 1.909 0.262 0.770 0.800 0.600 CB 0.562 5 residues pruned to eliminate duplicates Z: 10 8.953 1.855 0.541 0.877 1.000 0.778 CB 0.758 8 residues pruned to eliminate duplicates Z: 7 6.988 1.721 0.470 0.875 1.000 0.833 CB 0.820 7 residues pruned to eliminate duplicates Z: 12 13.606 1.920 0.499 0.818 1.000 0.818 CB 1.082 12 residues pruned to eliminate duplicates Z: 17 11.846 1.817 0.580 0.701 0.875 0.625 CB 0.981 15 residues pruned to eliminate duplicates Z: 10 12.354 1.967 0.553 0.892 1.000 1.000 CB 0.969 10 residues pruned to eliminate duplicates Z: 16 9.615 1.809 0.511 0.646 0.800 0.600 CB 0.990 16 residues pruned to eliminate duplicates Z: 6 9.295 2.332 0.192 0.574 0.800 0.600 N 1.740 7 residues pruned to eliminate duplicates Z: 9 10.999 1.777 0.722 0.766 0.875 0.625 CB 1.147 8 residues pruned to eliminate duplicates Z: 15 14.117 1.651 0.671 0.889 0.929 0.929 CB 1.061 15 residues pruned to eliminate duplicates Z: 13 13.448 1.697 0.646 0.844 0.917 0.750 CB 1.128 13 residues pruned to eliminate duplicates Z: 11 12.340 1.656 0.582 0.843 1.000 0.700 CB 1.109 11 residues pruned to eliminate duplicates Z: 6 8.111 1.792 0.732 0.586 0.800 0.200 N 1.345 6 residues pruned to eliminate duplicates Z: 8 8.371 1.640 0.510 0.653 0.857 0.429 O 1.293 8 residues pruned to eliminate duplicates Z: 6 11.444 1.788 0.620 0.825 1.000 1.000 N 1.333 6 residues pruned to eliminate duplicates Z: 8 5.636 1.758 -0.029 0.553 0.857 0.571 CB 1.382 6 residues pruned to eliminate duplicates Z: 8 6.226 1.670 0.333 0.802 0.857 0.571 O 0.947 8 residues pruned to eliminate duplicates Z: 9 7.326 1.843 0.420 0.746 0.875 0.625 CB 0.908 10 residues pruned to eliminate duplicates Z: 7 5.234 1.837 0.231 0.845 1.000 0.833 CB 0.703 7 residues pruned to eliminate duplicates Z: 10 4.405 1.677 0.189 0.550 0.889 0.778 CB 0.788 10 residues pruned to eliminate duplicates Z: 7 5.396 1.741 0.107 0.834 0.833 0.833 O 1.029 7 residues pruned to eliminate duplicates Z: 16 6.745 1.644 0.217 0.414 0.800 0.533 CB 1.191 15 residues pruned to eliminate duplicates Z: 7 6.322 1.841 0.355 0.790 1.000 0.667 CB 0.802 7 residues pruned to eliminate duplicates Z: 11 2.946 1.450 0.228 0.375 0.600 0.200 O 0.998 16 residues pruned to eliminate duplicates Z: 12 9.857 1.562 0.625 0.776 0.909 0.455 CB 1.009 13 residues pruned to eliminate duplicates Z: 6 4.388 1.471 0.365 0.819 1.000 0.400 CB 0.741 6 residues pruned to eliminate duplicates Z: 11 3.256 1.518 0.324 0.516 0.500 0.100 CB 1.007 11 residues pruned to eliminate duplicates Z: 7 2.843 1.685 0.311 0.423 0.500 0.000 N 1.138 7 residues pruned to eliminate duplicates 6 1.830 1.531 0.011 0.533 0.600 0.000 CB 0.854 ? Z: 7 5.284 1.508 0.388 0.680 0.833 0.167 CB 1.049 7 residues pruned to eliminate duplicates Z: 10 4.888 1.489 0.486 0.477 0.667 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 6 2.822 1.680 0.089 0.475 0.600 0.200 N 1.179 Z: 6 4.857 1.636 0.050 0.444 1.000 0.600 CB 1.340 6 residues pruned to eliminate duplicates Z: 11 9.427 1.745 0.685 0.682 0.800 0.500 N 1.072 11 residues pruned to eliminate duplicates Z: 12 9.274 1.887 0.291 0.715 0.727 0.727 N 1.298 20 residues pruned to eliminate duplicates Z: 15 11.928 1.723 0.526 0.513 0.929 0.643 O 1.289 11 residues pruned to eliminate duplicates Z: 12 12.452 1.782 0.495 0.847 0.818 0.727 N 1.279 12 residues pruned to eliminate duplicates Z: 10 9.369 1.825 0.621 0.597 0.778 0.333 N 1.237 10 residues pruned to eliminate duplicates Z: 8 10.568 1.903 0.559 0.671 0.857 0.571 N 1.342 8 residues pruned to eliminate duplicates Z: 8 9.521 1.978 0.471 0.670 0.857 0.429 N 1.233 8 residues pruned to eliminate duplicates Z: 8 9.431 1.984 0.075 0.784 0.857 0.714 N 1.518 8 residues pruned to eliminate duplicates Z: 13 6.222 1.880 0.248 0.476 0.917 0.583 CB 0.856 13 residues pruned to eliminate duplicates Z: 6 4.349 1.729 0.996 0.463 0.600 0.400 CB 0.975 Z: 6 4.669 1.391 0.975 0.338 1.000 0.600 N 0.907 6 residues pruned to eliminate duplicates Z: 10 7.749 1.958 0.418 0.606 1.000 0.556 CB 0.841 15 residues pruned to eliminate duplicates Z: 7 6.729 1.740 0.324 0.631 0.833 0.833 O 1.265 20 residues pruned to eliminate duplicates Z: 7 5.035 1.572 0.501 0.421 0.833 0.500 O 1.136 7 residues pruned to eliminate duplicates Z: 7 3.720 1.635 0.330 0.463 0.667 0.333 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 6.819 1.773 0.486 0.548 0.833 0.167 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 4.106 1.383 0.532 0.553 0.833 0.333 N 0.901 Z: 18 27.892 1.980 0.520 0.861 1.000 0.824 N 1.651 18 residues pruned to eliminate duplicates Z: 9 8.517 1.957 0.717 0.604 0.875 0.375 CB 0.928 9 residues pruned to eliminate duplicates Z: 20 13.443 1.829 0.387 0.692 0.842 0.632 CB 1.211 20 residues pruned to eliminate duplicates Z: 19 24.005 1.933 0.724 0.774 0.889 0.556 N 1.499 19 residues pruned to eliminate duplicates Z: 10 11.957 1.961 0.612 0.638 0.778 0.333 CB 1.424 10 residues pruned to eliminate duplicates Z: 11 9.290 1.782 0.557 0.661 0.800 0.500 N 1.140 11 residues pruned to eliminate duplicates Z: 12 9.474 1.773 0.648 0.519 0.727 0.273 CB 1.319 12 residues pruned to eliminate duplicates Z: 18 17.936 1.849 0.585 0.623 0.941 0.647 CB 1.404 18 residues pruned to eliminate duplicates Z: 17 14.993 1.853 0.653 0.677 0.750 0.500 N 1.387 17 residues pruned to eliminate duplicates Z: 13 15.826 1.937 0.674 0.706 0.750 0.583 O 1.558 13 residues pruned to eliminate duplicates Z: 18 18.953 1.939 0.655 0.637 0.824 0.471 N 1.529 18 residues pruned to eliminate duplicates Z: 18 15.557 1.930 0.842 0.648 0.706 0.529 CB 1.310 16 residues pruned to eliminate duplicates Z: 17 25.042 1.971 0.773 0.819 0.938 0.688 N 1.449 18 residues pruned to eliminate duplicates Z: 18 30.024 2.037 0.707 0.848 1.000 0.647 N 1.554 19 residues pruned to eliminate duplicates Z: 17 26.702 1.926 0.663 0.910 0.938 0.812 N 1.577 17 residues pruned to eliminate duplicates Z: 10 9.150 1.780 0.268 0.580 0.889 0.667 O 1.407 6 residues pruned to eliminate duplicates Z: 20 20.008 1.874 0.490 0.868 0.895 0.789 O 1.343 20 residues pruned to eliminate duplicates Z: 19 8.992 1.692 0.632 0.320 0.778 0.500 CB 1.203 19 residues pruned to eliminate duplicates Z: 12 11.736 1.985 0.160 0.766 0.909 0.818 CB 1.336 12 residues pruned to eliminate duplicates Z: 11 16.156 1.976 0.365 0.855 1.000 0.900 CB 1.398 11 residues pruned to eliminate duplicates Z: 7 5.715 1.887 0.571 0.582 0.667 0.333 N 1.091 7 residues pruned to eliminate duplicates Z: 16 13.679 1.804 0.636 0.644 0.800 0.667 N 1.308 16 residues pruned to eliminate duplicates Z: 14 15.454 2.032 0.271 0.835 0.923 0.846 CB 1.347 14 residues pruned to eliminate duplicates Z: 12 19.203 2.099 0.413 0.888 1.000 1.000 CB 1.407 12 residues pruned to eliminate duplicates Z: 17 19.371 2.022 0.467 0.839 1.000 0.750 CB 1.219 17 residues pruned to eliminate duplicates Z: 18 22.146 2.040 0.647 0.817 0.941 0.765 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 20.002 1.988 0.489 0.881 0.941 0.765 CB 1.261 18 residues pruned to eliminate duplicates Z: 15 14.964 1.860 0.910 0.735 0.929 0.643 CB 0.982 15 residues pruned to eliminate duplicates Z: 18 21.818 1.982 0.765 0.927 1.000 0.706 CB 1.060 18 residues pruned to eliminate duplicates Z: 19 17.837 1.920 0.589 0.753 0.944 0.778 CB 1.165 19 residues pruned to eliminate duplicates Z: 21 22.652 1.906 0.657 0.797 0.950 0.800 CB 1.302 26 residues pruned to eliminate duplicates Z: 20 22.935 1.892 0.564 0.874 0.947 0.789 CB 1.366 20 residues pruned to eliminate duplicates Z: 21 21.629 1.896 0.691 0.715 0.950 0.700 CB 1.307 21 residues pruned to eliminate duplicates Z: 19 21.833 1.953 0.669 0.874 0.944 0.778 CB 1.217 19 residues pruned to eliminate duplicates Z: 17 25.441 1.961 0.849 0.933 1.000 0.812 CB 1.224 17 residues pruned to eliminate duplicates Z: 9 7.972 1.722 0.169 0.717 1.000 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 6.528 1.681 0.028 0.682 0.889 0.778 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 7.775 1.787 -0.056 0.891 1.000 1.000 O 1.172 11 residues pruned to eliminate duplicates Z: 9 12.267 1.779 0.334 0.905 1.000 0.750 CB 1.301 9 residues pruned to eliminate duplicates Z: 9 10.979 1.757 0.339 0.817 1.000 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 17 4.963 1.547 0.413 0.431 0.625 0.438 CB 0.975 17 residues pruned to eliminate duplicates Z: 9 7.921 1.695 0.285 0.744 0.875 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 9 9.158 1.750 0.191 0.831 1.000 0.875 CB 1.167 9 residues pruned to eliminate duplicates Z: 9 10.139 1.735 0.344 0.820 1.000 0.875 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 5.963 1.959 0.550 0.440 0.857 0.571 CB 0.921 8 residues pruned to eliminate duplicates Z: 12 5.274 1.826 0.207 0.290 0.818 0.364 CB 1.117 12 residues pruned to eliminate duplicates Z: 7 4.217 1.687 0.520 0.263 0.667 0.167 O 1.320 6 residues pruned to eliminate duplicates Z: 10 7.838 1.580 0.435 0.691 0.889 0.444 O 1.088 Z: 8 17.587 1.896 0.724 0.790 1.000 0.429 CB 1.576 18 residues pruned to eliminate duplicates Z: 9 10.285 1.879 0.547 0.634 0.875 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 7 12.693 2.071 0.408 0.843 0.833 0.333 N 1.587 7 residues pruned to eliminate duplicates Z: 16 8.038 1.694 0.231 0.462 0.800 0.400 CB 1.293 16 residues pruned to eliminate duplicates Z: 10 9.232 1.857 0.290 0.661 0.889 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 5.004 1.340 0.542 0.605 0.833 0.333 O 1.073 Z: 6 3.249 1.604 0.400 0.594 0.600 0.600 N 0.985 6 residues pruned to eliminate duplicates Z: 14 9.288 1.652 0.456 0.728 0.923 0.692 CB 0.945 11 residues pruned to eliminate duplicates Z: 13 9.767 1.678 0.392 0.754 0.833 0.417 CB 1.156 13 residues pruned to eliminate duplicates Z: 8 3.846 1.691 0.120 0.761 0.714 0.714 CB 0.852 Z: 12 8.884 1.713 0.274 0.861 0.909 0.727 CB 0.991 20 residues pruned to eliminate duplicates Z: 10 7.865 1.763 0.351 0.760 0.889 0.556 CB 0.983 10 residues pruned to eliminate duplicates Z: 6 2.740 1.822 -0.062 0.475 0.800 0.400 CB 0.919 6 residues pruned to eliminate duplicates Z: 22 9.747 1.582 0.592 0.586 0.714 0.429 CB 1.090 19 residues pruned to eliminate duplicates Z: 6 5.498 1.862 0.383 0.787 0.800 0.600 CB 0.928 Z: 12 8.546 1.675 0.348 0.802 0.818 0.364 N 1.071 12 residues pruned to eliminate duplicates 341 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 11 D: 8 E: 6 F: 8 G: 11 H: 9 I: 14 J: 8 K: 9 L: 7 M: 17 N: 12 O: 6 P: 15 Q: 8 R: 11 S: 22 T: 17 U: 11 V: 8 W: 18 X: 19 Y: 10 Z: 23 Z: 7 Z: 7 Z: 20 CC for partial structure against native data = 21.43 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.756, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.769, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.781, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.784, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.786, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2930 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.873 2.111 0.209 0.742 0.875 0.750 O 1.641 B: 9 9.510 2.070 0.211 0.786 0.875 0.875 CB 1.192 C: 13 11.903 1.948 0.033 0.906 1.000 1.000 CB 1.214 D: 15 20.087 2.064 0.492 0.854 0.929 0.643 N 1.387 8 residues pruned to eliminate duplicates E: 6 5.990 1.886 0.476 0.571 0.600 0.600 N 1.498 F: 9 14.781 1.808 0.761 0.858 0.875 0.875 N 1.381 G: 11 19.586 2.003 0.805 0.843 0.900 0.600 CB 1.418 10 residues pruned to eliminate duplicates H: 13 14.239 1.953 0.242 0.883 1.000 0.917 CB 1.225 13 residues pruned to eliminate duplicates I: 8 7.951 1.991 0.275 0.826 0.714 0.571 CB 1.250 8 residues pruned to eliminate duplicates J: 16 19.412 2.175 0.029 0.897 1.000 0.933 CB 1.603 16 residues pruned to eliminate duplicates K: 15 23.879 1.921 0.788 0.838 0.857 0.714 N 1.621 15 residues pruned to eliminate duplicates L: 18 28.732 2.047 0.680 0.866 0.941 0.706 CB 1.577 17 residues pruned to eliminate duplicates M: 13 16.903 1.872 0.422 0.906 1.000 0.833 O 1.303 N: 8 9.267 2.015 0.350 0.868 1.000 0.857 CB 0.941 8 residues pruned to eliminate duplicates O: 12 13.801 1.843 0.524 0.856 0.909 0.455 CB 1.202 12 residues pruned to eliminate duplicates P: 17 17.406 1.924 0.337 0.879 0.938 0.875 CB 1.309 Q: 12 20.497 1.970 0.681 0.878 1.000 0.818 CB 1.355 R: 7 9.950 2.208 0.170 0.845 0.833 0.833 CB 1.403 7 residues pruned to eliminate duplicates S: 8 2.251 1.914 0.278 0.724 0.857 0.571 CB 0.331 T: 12 11.925 1.897 0.437 0.894 0.909 0.909 CB 1.041 U: 15 13.560 1.746 0.361 0.849 0.929 0.643 CB 1.218 13 residues pruned to eliminate duplicates V: 17 26.636 2.048 0.515 0.884 1.000 0.688 CB 1.551 17 residues pruned to eliminate duplicates W: 10 5.944 1.584 0.567 0.321 0.889 0.222 CB 1.094 X: 12 15.098 1.699 0.619 0.796 1.000 0.818 CB 1.277 Y: 15 18.316 1.902 0.319 0.903 1.000 0.929 CB 1.391 Z: 6 11.928 2.107 0.837 0.593 0.800 0.600 CB 1.577 Z: 8 8.765 2.095 0.244 0.501 1.000 0.571 CB 1.269 8 residues pruned to eliminate duplicates Z: 11 15.198 1.862 0.565 0.870 0.900 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 6 6.182 1.842 0.126 0.632 1.000 0.600 O 1.178 Z: 14 21.054 1.922 0.528 0.893 1.000 0.923 CB 1.427 10 residues pruned to eliminate duplicates Z: 7 6.272 2.002 0.345 0.864 1.000 0.833 CB 0.697 Z: 10 10.889 1.989 0.138 0.924 1.000 1.000 CB 1.127 10 residues pruned to eliminate duplicates Z: 18 22.221 1.992 0.346 0.892 0.941 0.882 O 1.534 18 residues pruned to eliminate duplicates Z: 17 26.568 2.048 0.665 0.887 0.938 0.500 N 1.497 17 residues pruned to eliminate duplicates Z: 17 19.227 1.871 0.560 0.844 1.000 0.875 CB 1.225 18 residues pruned to eliminate duplicates Z: 19 27.286 1.920 0.975 0.929 1.000 0.667 CB 1.187 12 residues pruned to eliminate duplicates Z: 13 11.914 1.909 0.273 0.868 0.917 0.750 CB 1.128 Z: 19 22.944 1.885 0.666 0.885 1.000 0.833 CB 1.243 18 residues pruned to eliminate duplicates Z: 18 20.772 2.015 0.320 0.879 0.941 0.824 CB 1.460 18 residues pruned to eliminate duplicates Z: 17 23.791 2.044 0.410 0.902 1.000 0.812 CB 1.471 17 residues pruned to eliminate duplicates Z: 13 14.603 1.675 0.577 0.819 1.000 0.750 CB 1.209 Z: 12 13.878 1.985 0.365 0.858 0.909 0.818 CB 1.251 12 residues pruned to eliminate duplicates Z: 18 23.738 1.911 0.890 0.906 1.000 0.882 CB 1.134 18 residues pruned to eliminate duplicates Z: 7 4.423 1.970 0.417 0.801 0.833 0.667 CB 0.596 Z: 15 5.919 1.670 0.308 0.419 0.714 0.429 N 1.103 Z: 13 11.244 1.857 -0.019 0.821 1.000 0.750 CB 1.349 14 residues pruned to eliminate duplicates Z: 8 9.726 1.794 0.476 0.777 0.857 0.714 N 1.268 7 residues pruned to eliminate duplicates Z: 9 10.423 1.739 0.596 0.755 0.750 0.750 O 1.410 9 residues pruned to eliminate duplicates Z: 17 24.874 2.109 0.247 0.926 1.000 0.938 O 1.659 17 residues pruned to eliminate duplicates Z: 7 4.207 1.827 0.520 0.472 0.833 0.667 CB 0.763 Z: 9 10.520 1.882 0.463 0.854 1.000 1.000 CB 0.997 9 residues pruned to eliminate duplicates Z: 12 14.709 1.933 0.577 0.741 0.818 0.455 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 9.809 2.191 0.406 0.541 1.000 0.750 CB 1.081 Z: 6 9.121 1.629 0.604 0.839 1.000 0.800 O 1.166 6 residues pruned to eliminate duplicates Z: 16 22.383 2.078 0.377 0.878 1.000 0.867 CB 1.465 16 residues pruned to eliminate duplicates Z: 15 10.638 1.842 0.159 0.841 0.929 0.643 CB 1.070 13 residues pruned to eliminate duplicates Z: 12 12.166 1.871 0.343 0.877 0.909 0.818 CB 1.167 12 residues pruned to eliminate duplicates Z: 7 2.196 1.846 0.236 0.552 0.667 0.333 CB 0.560 Z: 6 5.781 1.860 0.595 0.328 1.000 0.400 CB 1.052 7 residues pruned to eliminate duplicates Z: 6 8.542 2.165 0.267 0.509 1.000 1.000 CB 1.380 Z: 6 3.155 1.512 0.596 0.400 0.800 0.400 CB 0.812 Z: 7 4.936 1.809 0.258 0.345 0.833 0.333 CB 1.257 Z: 10 12.879 1.921 0.607 0.881 0.778 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 6 3.859 1.561 0.322 0.475 0.800 0.600 N 1.073 Z: 14 6.761 1.528 0.487 0.331 0.846 0.308 CB 1.174 Z: 7 3.137 1.685 0.750 0.295 0.667 0.333 CB 0.819 Z: 14 11.885 1.883 0.183 0.867 0.923 0.846 CB 1.173 14 residues pruned to eliminate duplicates Z: 9 3.782 1.475 0.392 0.453 1.000 0.375 CB 0.684 Z: 7 2.415 1.474 0.041 0.444 0.833 0.500 CB 0.816 7 residues pruned to eliminate duplicates Z: 12 6.573 1.895 0.321 0.833 0.909 0.727 CB 0.653 8 residues pruned to eliminate duplicates Z: 6 3.075 1.293 0.524 0.594 0.800 0.400 CB 0.797 Z: 12 12.846 1.685 0.732 0.815 0.909 0.636 N 1.110 9 residues pruned to eliminate duplicates Z: 7 5.156 1.527 0.313 0.819 0.833 0.833 O 0.955 Z: 11 8.346 2.115 0.348 0.495 0.900 0.600 CB 1.034 10 residues pruned to eliminate duplicates Z: 16 15.881 1.841 0.442 0.852 0.867 0.733 CB 1.318 16 residues pruned to eliminate duplicates Z: 19 14.585 1.772 0.492 0.867 0.889 0.778 CB 1.070 18 residues pruned to eliminate duplicates Z: 13 17.212 1.832 0.601 0.937 1.000 1.000 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 17.464 1.652 0.778 0.851 1.000 0.583 CB 1.270 13 residues pruned to eliminate duplicates Z: 6 4.834 1.549 0.852 0.299 0.800 0.400 CB 1.178 Z: 8 6.730 1.841 0.365 0.318 0.857 0.286 CB 1.444 Z: 8 6.615 1.652 0.609 0.465 0.857 0.857 CB 1.137 8 residues pruned to eliminate duplicates Z: 7 2.669 1.626 0.498 0.248 0.500 0.333 CB 1.196 Z: 6 9.417 1.671 0.452 0.787 1.000 0.600 CB 1.348 Z: 12 9.470 1.857 0.264 0.859 0.909 0.818 CB 0.985 10 residues pruned to eliminate duplicates Z: 13 16.791 1.880 0.830 0.869 1.000 0.750 CB 1.029 13 residues pruned to eliminate duplicates Z: 12 6.304 1.621 0.602 0.317 0.818 0.545 CB 1.095 Z: 12 7.613 1.863 0.583 0.409 0.636 0.455 N 1.346 12 residues pruned to eliminate duplicates Z: 9 3.171 1.453 0.542 0.382 0.750 0.625 N 0.757 Z: 18 13.845 1.711 0.421 0.876 0.941 0.824 CB 1.067 18 residues pruned to eliminate duplicates Z: 11 13.203 1.780 0.723 0.874 0.900 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 18 19.991 1.827 0.673 0.834 0.941 0.647 CB 1.263 18 residues pruned to eliminate duplicates Z: 6 7.467 1.975 0.380 0.615 0.800 0.800 CB 1.373 6 residues pruned to eliminate duplicates Z: 21 24.804 1.777 0.974 0.900 0.950 0.550 CB 1.189 20 residues pruned to eliminate duplicates Z: 16 14.123 1.942 0.260 0.828 0.867 0.867 CB 1.294 16 residues pruned to eliminate duplicates Z: 9 7.578 1.680 0.564 0.453 0.875 0.500 N 1.223 Z: 15 15.044 1.789 0.368 0.931 1.000 0.929 CB 1.149 15 residues pruned to eliminate duplicates Z: 12 10.497 1.879 0.043 0.879 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 17 24.550 2.062 0.339 0.930 1.000 1.000 CB 1.555 17 residues pruned to eliminate duplicates Z: 8 3.578 1.489 0.623 0.700 0.857 0.429 CB 0.544 5 residues pruned to eliminate duplicates Z: 7 4.388 1.534 0.565 0.386 0.833 0.500 CB 1.010 Z: 10 6.834 1.535 0.078 0.845 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 6.937 1.599 0.545 0.868 1.000 0.833 O 0.838 7 residues pruned to eliminate duplicates Z: 15 20.270 1.875 0.512 0.911 1.000 0.857 CB 1.355 15 residues pruned to eliminate duplicates Z: 15 7.277 1.642 0.425 0.624 0.929 0.357 CB 0.796 Z: 11 6.062 1.794 0.420 0.413 0.900 0.700 CB 0.915 Z: 7 4.113 1.440 0.502 0.473 0.833 0.667 CB 0.957 Z: 7 12.651 2.032 0.690 0.792 1.000 0.833 O 1.164 7 residues pruned to eliminate duplicates Z: 14 13.711 1.953 0.592 0.690 0.846 0.615 CB 1.215 14 residues pruned to eliminate duplicates Z: 7 4.531 1.779 0.339 0.380 0.667 0.500 O 1.324 7 residues pruned to eliminate duplicates Z: 17 20.703 1.949 0.853 0.860 0.875 0.750 CB 1.204 17 residues pruned to eliminate duplicates Z: 9 4.083 1.662 0.162 0.361 0.875 0.625 CB 0.992 Z: 16 21.168 1.960 0.643 0.869 0.933 0.800 CB 1.329 17 residues pruned to eliminate duplicates Z: 20 26.203 1.948 0.755 0.742 1.000 0.632 CB 1.415 21 residues pruned to eliminate duplicates Z: 7 8.336 1.909 0.238 0.535 1.000 0.833 O 1.392 10 residues pruned to eliminate duplicates Z: 6 2.282 1.244 0.441 0.297 1.000 0.600 CB 0.715 Z: 14 12.417 1.911 0.242 0.856 1.000 0.769 CB 1.070 14 residues pruned to eliminate duplicates Z: 7 3.154 1.815 0.182 0.410 0.833 0.833 CB 0.791 6 residues pruned to eliminate duplicates Z: 6 2.716 2.040 0.313 0.832 1.000 0.800 CB 0.340 6 residues pruned to eliminate duplicates Z: 13 9.369 1.657 0.453 0.679 0.833 0.583 CB 1.143 13 residues pruned to eliminate duplicates Z: 8 8.185 2.077 0.120 0.679 1.000 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 7 12.083 1.681 0.742 0.761 1.000 0.833 CB 1.335 Z: 8 5.726 1.683 0.178 0.876 1.000 0.714 CB 0.793 Z: 10 6.770 1.670 0.399 0.603 0.778 0.667 CB 1.126 10 residues pruned to eliminate duplicates Z: 7 5.594 1.949 0.699 0.894 1.000 1.000 CB 0.495 9 residues pruned to eliminate duplicates Z: 25 15.892 1.930 0.457 0.610 0.833 0.417 CB 1.248 25 residues pruned to eliminate duplicates 6 1.060 1.511 0.676 0.466 0.600 0.600 CB 0.323 ? Z: 9 4.097 1.493 0.348 0.260 0.875 0.500 CB 1.082 9 residues pruned to eliminate duplicates Z: 7 4.471 1.444 1.062 0.250 0.667 0.667 O 1.226 7 0.980 1.700 0.285 0.236 0.500 0.167 CB 0.497 ? Z: 10 4.608 1.854 0.197 0.790 0.889 0.667 CB 0.603 Z: 13 9.978 1.881 0.603 0.865 1.000 0.750 CB 0.700 12 residues pruned to eliminate duplicates Z: 9 5.447 1.932 0.276 0.755 1.000 0.875 CB 0.623 9 residues pruned to eliminate duplicates Z: 8 3.105 1.403 0.267 0.272 1.000 0.714 CB 0.855 Z: 8 4.096 1.516 0.487 0.284 0.857 0.286 CB 1.021 Z: 8 5.565 1.833 0.304 0.381 0.714 0.286 CB 1.398 Z: 6 3.387 1.138 0.311 0.673 1.000 0.600 O 0.866 Z: 6 4.111 1.786 0.628 0.297 0.800 0.600 N 0.991 Z: 6 3.972 1.643 0.049 0.278 1.000 0.600 N 1.324 Z: 6 2.830 1.578 0.559 0.342 0.800 0.600 CB 0.763 Z: 10 9.288 1.750 0.667 0.866 1.000 0.889 CB 0.777 Z: 11 11.312 1.780 0.401 0.786 0.900 0.800 CB 1.239 11 residues pruned to eliminate duplicates Z: 12 5.559 1.762 0.625 0.907 0.909 0.909 CB 0.458 12 residues pruned to eliminate duplicates Z: 7 3.606 1.464 1.003 0.384 0.833 0.667 CB 0.682 Z: 8 4.831 1.408 0.451 0.435 1.000 0.571 CA 0.956 9 residues pruned to eliminate duplicates Z: 6 3.868 1.780 0.463 0.398 0.600 0.400 O 1.233 Z: 8 2.672 1.444 0.536 0.308 0.571 0.286 N 0.985 Z: 12 7.614 1.840 0.419 0.305 0.727 0.364 N 1.503 12 residues pruned to eliminate duplicates Z: 14 23.175 1.817 0.865 0.925 1.000 0.692 CB 1.331 15 residues pruned to eliminate duplicates Z: 10 10.958 1.761 0.476 0.831 0.889 0.667 CB 1.188 9 residues pruned to eliminate duplicates Z: 12 12.793 1.854 0.382 0.775 0.909 0.909 CB 1.299 12 residues pruned to eliminate duplicates Z: 6 2.273 1.568 0.746 0.296 0.400 0.400 N 1.166 Z: 6 3.735 1.611 0.448 0.374 0.800 0.400 N 1.024 Z: 11 10.581 1.842 0.498 0.618 0.800 0.500 CB 1.356 8 residues pruned to eliminate duplicates Z: 6 3.166 1.280 0.129 0.512 1.000 0.800 N 0.969 Z: 15 13.452 1.720 0.568 0.897 1.000 0.714 CB 0.954 15 residues pruned to eliminate duplicates Z: 6 2.848 1.372 0.770 0.297 0.800 0.800 CB 0.823 Z: 8 10.415 1.774 0.466 0.749 1.000 1.000 CB 1.211 Z: 9 3.826 1.982 0.099 0.814 1.000 1.000 CB 0.473 9 residues pruned to eliminate duplicates Z: 7 4.100 1.431 0.737 0.488 0.667 0.667 N 1.022 7 residues pruned to eliminate duplicates Z: 10 3.640 1.434 0.317 0.342 0.778 0.333 N 0.981 Z: 7 2.372 1.247 0.544 0.376 0.833 0.500 N 0.689 Z: 10 9.943 1.922 0.319 0.835 0.778 0.444 CB 1.259 10 residues pruned to eliminate duplicates Z: 6 2.719 1.541 0.287 0.492 0.600 0.400 N 1.030 6 residues pruned to eliminate duplicates Z: 6 3.557 1.452 0.431 0.651 0.800 0.800 CB 0.832 Z: 15 18.265 1.862 1.026 0.783 0.929 0.429 CB 1.086 15 residues pruned to eliminate duplicates Z: 8 3.111 1.435 0.648 0.264 0.571 0.286 CB 1.139 Z: 18 21.714 1.900 0.823 0.815 0.882 0.529 CB 1.310 18 residues pruned to eliminate duplicates Z: 10 4.165 1.714 -0.012 0.346 0.778 0.333 CB 1.246 7 1.345 1.624 0.190 0.248 0.667 0.500 CB 0.570 ? 8 1.619 1.570 0.599 0.283 0.571 0.286 CB 0.544 ? Z: 8 2.630 1.863 0.211 0.278 0.857 0.714 CB 0.661 Z: 7 2.789 1.235 1.210 0.234 0.833 0.667 CB 0.683 6 1.617 1.426 -0.083 0.285 0.800 0.600 CB 0.880 ? Z: 6 2.164 1.716 -0.050 0.372 0.800 0.400 CB 0.851 Z: 12 10.098 1.850 0.460 0.838 1.000 0.364 CB 0.842 12 residues pruned to eliminate duplicates Z: 6 4.175 1.535 0.662 0.420 0.800 0.400 C 0.995 Z: 10 3.792 1.321 0.579 0.277 0.889 0.778 N 0.877 Z: 9 2.923 1.391 0.457 0.295 0.750 0.250 CB 0.855 9 residues pruned to eliminate duplicates Z: 8 3.794 1.338 0.479 0.810 0.857 0.571 CB 0.645 Z: 9 6.207 1.594 0.916 0.510 0.625 0.625 CB 1.139 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 15.034 1.826 0.755 0.829 0.875 0.875 N 1.426 9 residues pruned to eliminate duplicates Z: 11 8.635 1.812 0.551 0.542 0.800 0.400 N 1.166 11 residues pruned to eliminate duplicates Z: 11 14.302 1.790 0.549 0.584 1.000 0.500 CA 1.504 11 residues pruned to eliminate duplicates Z: 9 17.180 1.763 0.964 0.798 1.000 0.625 N 1.351 9 residues pruned to eliminate duplicates Z: 9 17.294 1.776 0.778 0.838 1.000 0.875 N 1.448 10 residues pruned to eliminate duplicates Z: 7 15.782 2.044 0.930 0.770 0.833 0.833 N 1.543 7 residues pruned to eliminate duplicates Z: 10 13.762 1.703 0.620 0.805 1.000 0.667 CB 1.274 9 residues pruned to eliminate duplicates Z: 11 9.688 1.920 0.356 0.799 1.000 0.600 CB 0.905 11 residues pruned to eliminate duplicates Z: 9 7.393 1.908 0.383 0.522 0.750 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 9 11.953 1.990 0.500 0.564 1.000 0.625 CB 1.331 12 residues pruned to eliminate duplicates Z: 10 8.882 1.872 0.517 0.781 0.667 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 12 8.695 1.935 0.199 0.608 0.909 0.545 CB 1.122 13 residues pruned to eliminate duplicates Z: 10 8.985 1.974 0.199 0.736 0.889 0.667 CB 1.151 9 residues pruned to eliminate duplicates Z: 11 9.850 1.919 0.350 0.733 0.900 0.700 CB 1.083 11 residues pruned to eliminate duplicates Z: 12 12.842 1.976 0.235 0.799 1.000 0.909 CB 1.221 12 residues pruned to eliminate duplicates Z: 13 10.565 1.896 0.198 0.758 0.917 0.750 CB 1.164 13 residues pruned to eliminate duplicates Z: 13 12.909 1.912 0.449 0.701 1.000 0.583 CB 1.120 12 residues pruned to eliminate duplicates Z: 12 13.439 1.836 0.261 0.895 1.000 0.909 CB 1.255 12 residues pruned to eliminate duplicates Z: 12 14.404 1.989 0.158 0.830 1.000 0.727 CB 1.418 12 residues pruned to eliminate duplicates Z: 13 13.454 1.910 0.429 0.772 0.917 0.750 CB 1.221 13 residues pruned to eliminate duplicates Z: 11 18.198 1.994 0.466 0.904 1.000 0.900 CB 1.403 12 residues pruned to eliminate duplicates Z: 13 10.943 1.751 0.496 0.875 0.833 0.750 CB 1.052 13 residues pruned to eliminate duplicates Z: 19 11.437 1.804 0.256 0.654 0.889 0.778 CB 1.159 11 residues pruned to eliminate duplicates Z: 8 10.999 1.639 0.959 0.848 1.000 0.714 CB 0.961 7 residues pruned to eliminate duplicates Z: 7 10.833 1.735 0.482 0.862 1.000 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 5.249 1.576 0.494 0.573 1.000 0.333 CB 0.848 7 residues pruned to eliminate duplicates Z: 9 5.915 1.337 0.822 0.534 0.875 0.500 N 0.948 7 residues pruned to eliminate duplicates Z: 8 5.539 1.517 0.816 0.689 0.714 0.714 N 0.895 10 residues pruned to eliminate duplicates Z: 9 6.052 1.414 0.518 0.725 0.875 0.625 N 0.930 Z: 7 8.202 1.596 0.913 0.790 1.000 0.833 N 0.850 7 residues pruned to eliminate duplicates Z: 7 9.711 1.643 0.734 0.761 1.000 0.500 N 1.104 9 residues pruned to eliminate duplicates Z: 7 5.678 1.527 0.631 0.821 0.833 0.667 N 0.846 7 residues pruned to eliminate duplicates 6 1.747 1.411 0.480 0.406 1.000 0.200 N 0.413 ? Z: 6 3.031 1.443 0.498 0.183 1.000 0.600 N 0.919 Z: 6 3.961 1.338 0.492 0.291 1.000 0.600 N 1.122 Z: 10 13.731 1.871 0.254 0.925 1.000 1.000 CB 1.370 10 residues pruned to eliminate duplicates Z: 14 12.810 1.859 0.300 0.835 1.000 0.769 CB 1.101 14 residues pruned to eliminate duplicates Z: 14 14.474 1.929 0.415 0.883 1.000 0.769 CB 1.063 14 residues pruned to eliminate duplicates Z: 14 13.630 1.916 0.374 0.902 1.000 0.846 CB 1.024 14 residues pruned to eliminate duplicates Z: 13 8.544 1.847 0.190 0.618 0.833 0.750 CB 1.205 13 residues pruned to eliminate duplicates Z: 14 12.222 1.922 0.293 0.790 0.923 0.769 CB 1.146 14 residues pruned to eliminate duplicates Z: 14 12.149 1.894 0.317 0.744 0.923 0.692 CB 1.176 14 residues pruned to eliminate duplicates Z: 15 13.193 1.846 0.182 0.899 1.000 0.786 CB 1.155 15 residues pruned to eliminate duplicates Z: 15 14.501 1.848 0.468 0.847 0.929 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 15 11.689 1.864 0.373 0.777 0.929 0.643 CB 1.029 15 residues pruned to eliminate duplicates Z: 15 13.058 1.826 0.655 0.798 0.857 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 14 6.511 1.616 0.613 0.246 0.846 0.308 CB 1.097 14 residues pruned to eliminate duplicates Z: 13 8.354 1.762 0.542 0.463 0.833 0.500 CB 1.106 12 residues pruned to eliminate duplicates Z: 6 8.139 1.655 0.723 0.560 1.000 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 10 5.986 1.696 0.124 0.446 0.889 0.778 CB 1.244 10 residues pruned to eliminate duplicates Z: 9 6.036 1.761 0.352 0.343 1.000 0.375 CB 1.064 9 residues pruned to eliminate duplicates Z: 7 3.849 1.664 0.676 0.348 0.833 0.667 N 0.797 8 residues pruned to eliminate duplicates Z: 12 7.659 1.555 0.746 0.544 0.727 0.545 N 1.120 13 residues pruned to eliminate duplicates Z: 8 6.306 1.657 0.564 0.493 0.857 0.429 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 9.376 1.887 0.614 0.368 1.000 0.667 CA 1.448 24 residues pruned to eliminate duplicates Z: 11 6.947 1.359 0.809 0.495 1.000 0.500 N 0.898 11 residues pruned to eliminate duplicates Z: 10 4.989 1.475 0.821 0.386 0.778 0.333 CB 0.899 10 residues pruned to eliminate duplicates Z: 6 2.430 1.639 -0.123 0.253 1.000 0.800 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 2.869 1.707 0.064 0.256 0.800 0.800 CB 1.167 7 residues pruned to eliminate duplicates Z: 13 18.887 2.012 0.581 0.838 0.917 0.667 CB 1.397 13 residues pruned to eliminate duplicates Z: 16 19.320 1.889 0.547 0.770 0.933 0.600 CB 1.440 16 residues pruned to eliminate duplicates Z: 18 15.354 1.890 0.442 0.671 0.882 0.588 CB 1.322 18 residues pruned to eliminate duplicates Z: 13 15.701 1.896 0.493 0.744 1.000 0.583 CB 1.286 12 residues pruned to eliminate duplicates Z: 17 16.917 1.872 0.661 0.770 0.875 0.688 CB 1.224 18 residues pruned to eliminate duplicates Z: 12 12.994 1.961 0.336 0.821 0.909 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 18 18.216 1.946 0.511 0.703 0.941 0.588 CB 1.327 18 residues pruned to eliminate duplicates Z: 17 15.457 1.967 0.233 0.720 0.875 0.688 CB 1.494 17 residues pruned to eliminate duplicates Z: 14 19.343 1.947 0.688 0.738 1.000 0.538 CB 1.318 14 residues pruned to eliminate duplicates Z: 19 15.262 1.904 0.374 0.698 0.889 0.722 CB 1.291 19 residues pruned to eliminate duplicates Z: 18 20.380 1.882 0.514 0.753 1.000 0.765 CB 1.384 17 residues pruned to eliminate duplicates Z: 15 18.332 1.982 0.434 0.858 0.929 0.786 CB 1.367 15 residues pruned to eliminate duplicates Z: 17 16.065 1.957 0.351 0.758 0.875 0.812 CB 1.379 17 residues pruned to eliminate duplicates Z: 15 5.268 1.752 0.604 0.300 0.500 0.143 N 1.252 15 residues pruned to eliminate duplicates Z: 8 2.752 1.478 0.376 0.290 0.857 0.429 CB 0.755 8 residues pruned to eliminate duplicates Z: 10 4.253 1.486 0.798 0.241 0.667 0.333 N 1.074 8 residues pruned to eliminate duplicates Z: 10 7.972 1.964 0.506 0.749 1.000 0.667 CB 0.719 10 residues pruned to eliminate duplicates Z: 6 7.635 2.134 0.052 0.590 1.000 0.600 N 1.395 6 residues pruned to eliminate duplicates Z: 13 10.577 1.847 0.533 0.692 1.000 0.417 CB 0.905 13 residues pruned to eliminate duplicates Z: 7 11.679 2.132 0.621 0.846 1.000 1.000 CB 1.025 7 residues pruned to eliminate duplicates Z: 6 10.650 2.101 0.942 0.809 1.000 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 18 7.373 1.739 0.361 0.640 0.824 0.647 CB 0.805 18 residues pruned to eliminate duplicates Z: 6 10.589 1.704 1.150 0.443 1.000 0.800 N 1.371 Z: 8 7.671 1.574 0.931 0.453 0.857 0.714 CB 1.168 Z: 15 17.441 1.865 0.521 0.894 0.929 0.929 CB 1.269 14 residues pruned to eliminate duplicates Z: 9 14.499 2.051 0.333 0.837 0.875 0.750 CB 1.603 9 residues pruned to eliminate duplicates Z: 15 18.303 1.893 0.338 0.853 1.000 0.857 CB 1.428 15 residues pruned to eliminate duplicates Z: 11 15.960 1.913 0.414 0.804 1.000 0.900 N 1.431 11 residues pruned to eliminate duplicates Z: 15 20.258 1.873 0.477 0.905 1.000 0.786 CB 1.393 15 residues pruned to eliminate duplicates Z: 15 19.245 1.893 0.400 0.904 1.000 0.929 CB 1.382 15 residues pruned to eliminate duplicates Z: 15 18.093 1.844 0.522 0.871 0.929 0.857 CB 1.354 15 residues pruned to eliminate duplicates Z: 10 15.868 1.963 0.499 0.883 1.000 0.889 CB 1.300 10 residues pruned to eliminate duplicates Z: 16 18.672 1.840 0.547 0.827 1.000 0.800 CB 1.276 15 residues pruned to eliminate duplicates Z: 14 15.394 1.806 0.527 0.867 0.923 0.846 CB 1.227 14 residues pruned to eliminate duplicates Z: 15 20.119 1.868 0.641 0.895 0.929 0.857 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 17.882 1.776 0.590 0.903 1.000 0.923 CB 1.251 13 residues pruned to eliminate duplicates Z: 14 19.998 1.858 0.702 0.906 0.923 0.846 CB 1.351 14 residues pruned to eliminate duplicates Z: 6 5.715 1.808 0.090 0.502 1.000 0.400 CB 1.295 5 residues pruned to eliminate duplicates Z: 12 11.635 1.747 0.620 0.795 0.909 0.636 CB 1.053 10 residues pruned to eliminate duplicates Z: 11 11.469 1.872 0.389 0.740 0.900 0.800 CB 1.249 11 residues pruned to eliminate duplicates Z: 8 10.445 1.902 0.330 0.734 1.000 0.857 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 7.875 1.823 0.329 0.626 1.000 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 10 8.049 1.911 0.280 0.591 0.889 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 10 8.665 1.917 0.575 0.559 0.889 0.778 CB 1.016 10 residues pruned to eliminate duplicates Z: 10 7.437 1.962 0.263 0.578 0.889 0.667 CB 1.045 10 residues pruned to eliminate duplicates Z: 11 8.786 1.928 0.355 0.535 0.900 0.400 CB 1.142 11 residues pruned to eliminate duplicates Z: 12 7.852 1.856 0.503 0.507 0.909 0.545 CB 0.927 12 residues pruned to eliminate duplicates Z: 21 6.836 1.656 0.367 0.212 0.750 0.350 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 3.944 1.576 0.044 0.463 1.000 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 17 5.610 1.689 0.571 0.234 0.812 0.438 CB 0.886 16 residues pruned to eliminate duplicates Z: 6 4.550 1.421 0.682 0.658 1.000 0.800 CB 0.735 6 residues pruned to eliminate duplicates Z: 24 18.938 1.849 0.739 0.594 0.913 0.609 CB 1.229 35 residues pruned to eliminate duplicates Z: 9 3.832 1.443 0.350 0.403 0.750 0.375 CB 1.027 6 residues pruned to eliminate duplicates Z: 8 6.412 1.628 -0.050 0.644 1.000 0.857 N 1.370 9 residues pruned to eliminate duplicates Z: 7 2.441 1.239 0.332 0.671 0.667 0.167 CB 0.774 7 residues pruned to eliminate duplicates Z: 13 5.927 1.642 0.099 0.602 0.750 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 12 9.196 1.512 0.682 0.839 0.818 0.727 CB 0.995 12 residues pruned to eliminate duplicates Z: 9 4.919 1.534 0.362 0.544 0.750 0.250 N 1.063 9 residues pruned to eliminate duplicates Z: 9 4.348 1.622 0.336 0.431 0.750 0.000 N 1.016 9 residues pruned to eliminate duplicates Z: 8 2.976 1.526 0.346 0.296 0.714 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 18 3.377 1.575 0.330 0.222 0.765 0.412 CB 0.708 5 residues pruned to eliminate duplicates Z: 7 4.525 1.503 0.955 0.834 0.667 0.167 N 0.707 15 residues pruned to eliminate duplicates Z: 13 16.096 1.686 0.773 0.890 0.917 0.750 CB 1.220 18 residues pruned to eliminate duplicates Z: 12 12.203 1.696 0.532 0.816 0.909 0.545 O 1.183 12 residues pruned to eliminate duplicates Z: 23 9.325 1.759 0.351 0.414 0.818 0.455 CB 1.119 23 residues pruned to eliminate duplicates Z: 11 12.911 1.881 0.874 0.733 0.800 0.600 N 1.174 11 residues pruned to eliminate duplicates Z: 6 9.509 1.926 0.587 0.737 0.800 0.600 N 1.406 6 residues pruned to eliminate duplicates Z: 21 12.144 1.787 0.433 0.513 0.800 0.550 CB 1.308 15 residues pruned to eliminate duplicates Z: 10 17.479 1.774 0.970 0.863 1.000 0.778 O 1.223 12 residues pruned to eliminate duplicates Z: 10 13.706 1.906 0.777 0.781 0.778 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 12 9.187 1.921 0.387 0.408 1.000 0.545 CB 1.145 12 residues pruned to eliminate duplicates Z: 17 6.469 1.813 0.277 0.361 0.812 0.562 CB 0.999 14 residues pruned to eliminate duplicates Z: 6 7.751 1.853 0.736 0.383 1.000 0.600 CB 1.220 9 residues pruned to eliminate duplicates Z: 7 4.865 1.618 1.130 0.560 0.667 0.500 CB 0.815 Z: 6 5.015 1.424 0.647 0.815 1.000 0.400 CB 0.727 6 residues pruned to eliminate duplicates Z: 10 7.426 1.680 0.607 0.500 1.000 0.556 CB 0.917 7 residues pruned to eliminate duplicates Z: 7 8.141 1.623 0.329 0.743 1.000 1.000 O 1.239 6 residues pruned to eliminate duplicates Z: 17 25.833 2.097 0.352 0.887 1.000 0.750 O 1.642 18 residues pruned to eliminate duplicates Z: 18 19.686 1.983 0.275 0.860 1.000 0.765 CB 1.388 18 residues pruned to eliminate duplicates Z: 8 9.208 1.720 0.650 0.603 1.000 0.571 N 1.111 8 residues pruned to eliminate duplicates Z: 7 14.500 2.093 0.464 0.692 1.000 0.500 CB 1.621 7 residues pruned to eliminate duplicates Z: 16 21.445 2.015 0.577 0.810 0.933 0.600 CB 1.424 16 residues pruned to eliminate duplicates Z: 15 16.915 1.962 0.746 0.710 0.786 0.429 CB 1.388 15 residues pruned to eliminate duplicates Z: 18 26.777 2.077 0.591 0.876 0.941 0.824 CB 1.517 18 residues pruned to eliminate duplicates Z: 18 25.241 2.030 0.544 0.866 0.941 0.882 CB 1.519 18 residues pruned to eliminate duplicates Z: 17 24.106 2.064 0.481 0.841 0.938 0.812 CB 1.568 17 residues pruned to eliminate duplicates Z: 12 21.094 2.036 0.588 0.892 0.909 0.909 CB 1.554 12 residues pruned to eliminate duplicates Z: 18 23.306 2.045 0.508 0.796 0.882 0.588 N 1.603 18 residues pruned to eliminate duplicates Z: 18 26.995 2.052 0.591 0.846 1.000 0.588 N 1.490 18 residues pruned to eliminate duplicates Z: 17 22.003 2.001 0.661 0.816 0.875 0.688 CB 1.438 17 residues pruned to eliminate duplicates Z: 19 22.903 2.015 0.680 0.792 0.889 0.611 CB 1.388 19 residues pruned to eliminate duplicates Z: 17 22.588 2.034 0.489 0.826 0.875 0.688 CB 1.607 17 residues pruned to eliminate duplicates Z: 19 25.929 2.000 0.602 0.832 0.944 0.667 CB 1.517 19 residues pruned to eliminate duplicates Z: 6 6.468 1.823 0.456 0.727 0.800 0.600 N 1.110 6 residues pruned to eliminate duplicates Z: 8 6.788 1.643 0.456 0.674 0.857 0.571 N 1.066 8 residues pruned to eliminate duplicates Z: 16 21.533 1.976 0.827 0.774 1.000 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 19 20.870 1.985 0.695 0.765 0.944 0.611 CB 1.224 19 residues pruned to eliminate duplicates Z: 16 19.678 2.065 0.799 0.831 0.867 0.533 CB 1.186 16 residues pruned to eliminate duplicates Z: 25 13.727 1.874 0.710 0.567 0.708 0.375 CB 1.157 25 residues pruned to eliminate duplicates Z: 16 17.870 1.894 0.521 0.775 0.933 0.533 N 1.346 16 residues pruned to eliminate duplicates Z: 21 18.742 1.939 0.845 0.686 0.850 0.500 CB 1.162 21 residues pruned to eliminate duplicates Z: 14 19.151 1.935 0.898 0.757 1.000 0.615 N 1.150 14 residues pruned to eliminate duplicates Z: 19 20.693 1.909 0.564 0.792 1.000 0.722 CB 1.264 19 residues pruned to eliminate duplicates Z: 19 16.204 1.914 0.857 0.666 0.889 0.556 CB 1.037 19 residues pruned to eliminate duplicates Z: 18 23.603 1.994 0.838 0.844 0.941 0.706 CB 1.235 18 residues pruned to eliminate duplicates Z: 19 21.617 1.939 0.795 0.792 1.000 0.667 CB 1.133 19 residues pruned to eliminate duplicates Z: 21 22.615 1.840 0.870 0.786 0.900 0.600 CB 1.271 21 residues pruned to eliminate duplicates Z: 17 23.961 1.999 0.967 0.901 0.938 0.812 CB 1.160 17 residues pruned to eliminate duplicates Z: 20 24.039 1.883 0.984 0.803 0.947 0.579 CB 1.196 18 residues pruned to eliminate duplicates Z: 18 25.606 1.972 0.871 0.904 0.941 0.824 CB 1.273 18 residues pruned to eliminate duplicates 6 1.441 1.446 0.338 0.503 0.600 0.400 N 0.554 ? Z: 10 10.783 1.906 0.122 0.907 1.000 1.000 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 9.719 1.850 0.541 0.600 0.875 0.750 CB 1.252 9 residues pruned to eliminate duplicates Z: 7 8.725 1.961 0.164 0.689 1.000 0.833 CB 1.312 7 residues pruned to eliminate duplicates Z: 10 14.302 1.922 0.394 0.854 1.000 0.889 CB 1.314 10 residues pruned to eliminate duplicates Z: 14 11.957 1.826 0.579 0.662 0.923 0.846 CB 1.072 14 residues pruned to eliminate duplicates Z: 12 15.274 1.756 0.515 0.865 1.000 0.818 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 13.630 1.739 0.407 0.885 1.000 1.000 CB 1.213 12 residues pruned to eliminate duplicates Z: 6 5.725 2.148 0.502 0.619 1.000 0.600 CB 0.709 Z: 7 8.792 1.795 0.782 0.487 1.000 0.833 CB 1.137 11 residues pruned to eliminate duplicates Z: 6 11.650 2.068 1.098 0.477 1.000 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 5.080 1.625 0.413 0.570 1.000 0.800 CB 0.925 6 residues pruned to eliminate duplicates Z: 16 13.696 1.932 0.501 0.478 0.867 0.667 N 1.438 17 residues pruned to eliminate duplicates Z: 11 13.137 1.813 0.903 0.619 0.800 0.600 CB 1.345 11 residues pruned to eliminate duplicates Z: 20 12.139 1.818 0.674 0.481 0.737 0.474 CB 1.265 20 residues pruned to eliminate duplicates Z: 20 20.846 2.054 0.535 0.648 0.947 0.737 CB 1.395 20 residues pruned to eliminate duplicates Z: 17 25.530 1.872 0.674 0.883 1.000 0.750 CB 1.472 17 residues pruned to eliminate duplicates Z: 19 17.313 2.015 0.765 0.513 0.833 0.500 CB 1.358 27 residues pruned to eliminate duplicates Z: 10 16.322 1.823 0.592 0.796 1.000 0.333 N 1.447 10 residues pruned to eliminate duplicates Z: 21 11.672 1.939 0.328 0.464 0.800 0.600 CB 1.315 21 residues pruned to eliminate duplicates Z: 23 20.498 1.908 0.543 0.626 1.000 0.591 CB 1.318 23 residues pruned to eliminate duplicates Z: 21 19.671 1.976 0.505 0.598 0.950 0.750 CB 1.418 21 residues pruned to eliminate duplicates Z: 22 21.082 1.987 0.702 0.589 0.857 0.476 CB 1.457 22 residues pruned to eliminate duplicates Z: 24 18.701 1.910 0.663 0.652 0.870 0.739 CB 1.225 24 residues pruned to eliminate duplicates Z: 10 16.971 1.925 0.793 0.780 1.000 0.889 CB 1.281 10 residues pruned to eliminate duplicates Z: 10 19.884 1.937 0.905 0.893 1.000 0.778 CB 1.290 10 residues pruned to eliminate duplicates Z: 9 14.903 1.998 0.509 0.911 1.000 1.000 CB 1.239 9 residues pruned to eliminate duplicates Z: 6 2.494 1.810 0.668 0.294 0.400 0.400 CB 1.163 5 residues pruned to eliminate duplicates Z: 6 6.661 1.493 0.322 0.748 1.000 0.800 N 1.210 Z: 6 5.807 1.580 0.395 0.642 0.800 0.600 O 1.290 6 residues pruned to eliminate duplicates Z: 6 2.395 1.477 0.197 0.243 1.000 0.600 CB 0.815 4 residues pruned to eliminate duplicates Z: 12 13.132 1.658 0.701 0.636 1.000 0.545 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 13.247 1.846 0.458 0.526 1.000 0.750 CB 1.384 14 residues pruned to eliminate duplicates Z: 13 18.147 1.922 0.624 0.868 0.917 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 10 7.676 1.884 0.332 0.368 0.778 0.333 CB 1.511 10 residues pruned to eliminate duplicates Z: 6 4.237 1.938 0.443 0.434 0.600 0.600 CB 1.210 6 residues pruned to eliminate duplicates Z: 6 4.060 1.989 0.365 0.647 0.600 0.600 N 0.972 6 residues pruned to eliminate duplicates Z: 6 8.999 1.895 0.950 0.472 0.800 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 14 7.267 1.766 0.481 0.518 0.538 0.385 N 1.406 14 residues pruned to eliminate duplicates Z: 23 15.233 1.882 0.604 0.519 0.818 0.409 CB 1.290 23 residues pruned to eliminate duplicates Z: 20 17.112 1.954 0.550 0.579 0.789 0.421 CB 1.522 18 residues pruned to eliminate duplicates Z: 9 11.738 1.751 0.713 0.821 0.875 0.375 N 1.198 9 residues pruned to eliminate duplicates Z: 18 13.740 1.844 0.546 0.504 0.824 0.529 N 1.414 18 residues pruned to eliminate duplicates Z: 10 8.607 1.807 1.002 0.882 0.667 0.111 N 0.861 10 residues pruned to eliminate duplicates 335 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 10 E: 10 F: 10 G: 22 H: 8 I: 6 J: 14 K: 14 L: 18 M: 13 N: 16 O: 12 P: 20 Q: 8 R: 11 S: 17 T: 40 U: 13 V: 23 W: 6 X: 21 CC for partial structure against native data = 21.83 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.569, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.773, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.782, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.785, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.781, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2932 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 24.140 2.046 0.394 0.917 1.000 0.941 CB 1.449 B: 17 24.902 2.063 0.771 0.862 1.000 0.562 CB 1.251 C: 19 20.213 1.953 0.584 0.812 0.889 0.778 CB 1.321 19 residues pruned to eliminate duplicates D: 15 21.716 1.976 0.630 0.810 1.000 0.714 CB 1.376 E: 7 12.224 1.807 0.783 0.783 0.833 0.500 N 1.449 F: 17 21.078 1.847 0.655 0.890 0.938 0.812 O 1.323 16 residues pruned to eliminate duplicates G: 7 14.818 1.890 0.812 0.874 1.000 1.000 N 1.286 H: 12 13.551 1.947 0.216 0.915 0.909 0.818 CB 1.343 I: 14 21.164 2.094 0.439 0.887 1.000 0.923 CB 1.405 14 residues pruned to eliminate duplicates J: 19 22.042 1.981 0.475 0.871 0.944 0.778 CB 1.373 19 residues pruned to eliminate duplicates K: 18 24.921 2.022 0.502 0.892 1.000 0.882 N 1.430 18 residues pruned to eliminate duplicates L: 9 11.971 1.935 0.465 0.742 0.875 0.875 CB 1.374 9 residues pruned to eliminate duplicates M: 10 9.053 1.920 0.266 0.819 0.889 0.556 CB 1.058 10 residues pruned to eliminate duplicates N: 10 8.586 1.966 0.290 0.466 0.889 0.556 CB 1.314 O: 15 12.593 1.764 0.413 0.827 0.857 0.643 CB 1.187 14 residues pruned to eliminate duplicates P: 10 5.487 1.878 0.534 0.260 0.667 0.222 N 1.253 Q: 16 13.685 1.857 0.157 0.831 0.933 0.800 CB 1.324 R: 11 7.175 1.946 0.520 0.728 0.800 0.500 CB 0.781 S: 18 15.003 1.986 0.133 0.802 0.882 0.824 O 1.408 18 residues pruned to eliminate duplicates T: 19 20.304 1.962 0.122 0.893 1.000 1.000 O 1.561 19 residues pruned to eliminate duplicates U: 12 16.040 1.797 0.650 0.878 1.000 0.818 CB 1.184 V: 18 17.758 2.023 0.311 0.861 0.941 0.941 CB 1.268 18 residues pruned to eliminate duplicates W: 10 7.463 1.868 0.356 0.823 0.889 0.667 CB 0.835 10 residues pruned to eliminate duplicates X: 20 23.106 1.877 0.737 0.875 1.000 0.579 CB 1.182 18 residues pruned to eliminate duplicates Y: 19 17.775 1.931 0.387 0.837 0.944 0.611 CB 1.239 19 residues pruned to eliminate duplicates Z: 9 6.755 1.457 0.491 0.667 0.875 0.500 N 1.077 9 residues pruned to eliminate duplicates Z: 19 21.657 1.973 0.429 0.858 0.944 0.833 CB 1.411 19 residues pruned to eliminate duplicates Z: 10 11.629 1.973 0.117 0.884 0.889 0.778 O 1.430 6 residues pruned to eliminate duplicates Z: 11 7.472 2.071 0.233 0.368 0.900 0.700 CB 1.183 15 residues pruned to eliminate duplicates Z: 19 18.542 1.790 0.514 0.837 1.000 0.611 CB 1.206 Z: 9 15.698 1.716 0.911 0.762 1.000 0.750 CB 1.341 Z: 18 26.691 2.057 0.513 0.884 1.000 0.824 CB 1.504 18 residues pruned to eliminate duplicates Z: 8 14.459 2.069 0.568 0.864 1.000 0.714 CB 1.235 Z: 12 8.110 1.830 0.367 0.694 0.818 0.727 CB 1.001 Z: 16 16.561 1.820 0.604 0.865 1.000 0.600 CB 1.073 16 residues pruned to eliminate duplicates Z: 8 4.323 1.728 0.028 0.526 0.857 0.571 O 1.046 Z: 9 7.328 1.771 0.621 0.762 0.875 0.625 CB 0.817 Z: 9 16.584 1.770 0.689 0.836 1.000 0.750 O 1.468 10 residues pruned to eliminate duplicates Z: 13 12.652 1.951 0.123 0.883 1.000 0.917 CB 1.206 12 residues pruned to eliminate duplicates Z: 18 21.592 1.977 0.473 0.907 1.000 0.824 CB 1.279 18 residues pruned to eliminate duplicates Z: 14 22.107 2.069 0.489 0.846 1.000 0.846 CB 1.479 14 residues pruned to eliminate duplicates Z: 17 15.276 2.088 0.064 0.865 0.938 0.875 CB 1.343 17 residues pruned to eliminate duplicates Z: 12 13.906 1.870 0.517 0.858 0.909 0.818 CB 1.197 12 residues pruned to eliminate duplicates Z: 17 16.902 1.816 0.547 0.841 0.938 0.688 CB 1.197 18 residues pruned to eliminate duplicates Z: 9 10.738 1.866 0.278 0.844 1.000 0.875 CB 1.185 9 residues pruned to eliminate duplicates Z: 12 9.766 1.812 0.549 0.774 0.909 0.727 CB 0.906 12 residues pruned to eliminate duplicates Z: 6 7.985 1.545 1.074 0.857 1.000 0.600 N 0.821 Z: 7 2.418 1.806 0.230 0.703 0.833 0.667 CB 0.443 Z: 13 16.818 1.925 0.454 0.886 1.000 0.917 O 1.252 11 residues pruned to eliminate duplicates Z: 11 10.702 1.776 0.425 0.881 0.900 0.900 CB 1.076 Z: 8 13.232 2.131 0.438 0.827 0.857 0.714 CB 1.435 8 residues pruned to eliminate duplicates Z: 7 8.230 1.744 0.852 0.848 1.000 1.000 CB 0.772 Z: 8 12.398 1.921 0.669 0.721 0.857 0.714 O 1.396 8 residues pruned to eliminate duplicates Z: 9 8.885 1.855 0.465 0.567 0.875 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 12 6.570 1.777 0.559 0.334 0.727 0.455 N 1.179 Z: 18 16.884 1.964 0.384 0.868 1.000 0.824 CB 1.101 18 residues pruned to eliminate duplicates 6 0.505 1.536 0.497 0.554 0.600 0.400 CB 0.155 ? Z: 7 13.353 1.661 0.963 0.819 1.000 0.667 N 1.267 6 residues pruned to eliminate duplicates Z: 9 8.159 1.743 0.089 0.793 0.875 0.750 O 1.344 Z: 7 4.058 1.750 0.106 0.376 0.833 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 14 7.487 1.644 0.418 0.407 1.000 0.308 CB 0.982 Z: 10 7.734 1.826 0.569 0.476 0.778 0.444 CB 1.185 9 residues pruned to eliminate duplicates Z: 7 4.270 1.578 0.388 0.516 1.000 0.667 CB 0.783 Z: 18 15.825 1.843 0.285 0.845 0.882 0.647 CB 1.365 18 residues pruned to eliminate duplicates Z: 8 5.649 1.732 0.290 0.815 1.000 0.714 CB 0.726 Z: 11 6.179 1.595 0.803 0.476 0.800 0.500 CB 0.870 Z: 10 7.645 1.681 0.030 0.839 0.889 0.889 O 1.237 9 residues pruned to eliminate duplicates Z: 8 7.714 1.552 0.855 0.372 1.000 0.571 CB 1.161 6 0.280 1.399 1.061 0.317 0.600 0.400 CB 0.089 ? Z: 6 2.165 1.534 0.567 0.661 0.800 0.800 CB 0.434 6 residues pruned to eliminate duplicates Z: 13 12.857 1.914 0.272 0.887 0.917 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 13 23.331 2.140 0.614 0.891 1.000 0.833 CB 1.402 14 residues pruned to eliminate duplicates Z: 11 10.881 1.790 0.262 0.869 0.900 0.900 CB 1.237 11 residues pruned to eliminate duplicates Z: 6 8.081 2.196 0.269 0.657 0.800 0.800 CB 1.401 6 residues pruned to eliminate duplicates Z: 11 8.588 1.873 0.846 0.783 0.900 0.600 CB 0.680 11 residues pruned to eliminate duplicates Z: 15 13.551 1.810 0.350 0.823 1.000 0.643 CB 1.120 15 residues pruned to eliminate duplicates Z: 18 16.194 1.926 0.231 0.781 0.882 0.647 CB 1.466 18 residues pruned to eliminate duplicates Z: 12 7.683 1.621 0.435 0.622 0.818 0.455 CB 1.085 Z: 18 14.323 1.892 0.176 0.826 0.941 0.824 CB 1.251 18 residues pruned to eliminate duplicates Z: 14 12.408 1.729 0.825 0.841 1.000 0.692 CB 0.813 8 residues pruned to eliminate duplicates Z: 13 9.364 1.680 0.201 0.832 0.917 0.667 CB 1.097 13 residues pruned to eliminate duplicates Z: 13 18.084 1.985 0.498 0.803 0.917 0.750 CB 1.470 12 residues pruned to eliminate duplicates Z: 6 3.770 1.983 -0.208 0.761 1.000 0.800 CB 0.851 Z: 15 5.661 1.564 0.407 0.364 0.786 0.286 CB 1.013 Z: 13 9.581 1.736 0.725 0.732 0.583 0.333 CB 1.285 13 residues pruned to eliminate duplicates Z: 11 7.824 1.586 0.376 0.541 0.900 0.600 CB 1.210 8 residues pruned to eliminate duplicates Z: 12 5.578 1.561 0.320 0.436 0.909 0.636 CB 0.960 Z: 8 4.970 1.839 0.383 0.470 1.000 0.714 CB 0.762 Z: 8 3.688 2.024 0.086 0.903 1.000 1.000 CB 0.452 Z: 14 19.277 1.884 0.647 0.843 0.923 0.846 CB 1.390 16 residues pruned to eliminate duplicates Z: 9 7.275 1.984 0.263 0.886 1.000 0.875 CB 0.741 8 residues pruned to eliminate duplicates Z: 8 3.619 1.870 0.248 0.470 0.857 0.714 CB 0.704 5 residues pruned to eliminate duplicates Z: 6 8.775 1.925 0.288 0.619 1.000 0.600 N 1.413 6 residues pruned to eliminate duplicates Z: 11 8.089 1.842 0.534 0.424 0.800 0.400 CB 1.224 Z: 11 8.586 1.795 0.375 0.878 1.000 0.500 CB 0.798 11 residues pruned to eliminate duplicates Z: 6 5.565 1.746 0.234 0.506 1.000 0.800 N 1.149 Z: 7 4.844 1.792 0.346 0.494 0.833 0.500 CB 0.989 Z: 9 7.563 1.827 0.725 0.764 0.625 0.625 CB 1.074 6 1.937 1.619 -0.061 0.498 0.800 0.600 CB 0.714 ? Z: 7 12.983 1.866 0.517 0.786 1.000 0.833 N 1.457 7 residues pruned to eliminate duplicates Z: 7 2.604 1.677 0.303 0.278 0.833 0.333 CB 0.751 Z: 10 9.292 2.021 0.617 0.426 0.778 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 6 4.583 1.351 0.698 0.798 1.000 1.000 CB 0.688 Z: 7 5.256 1.693 0.632 0.483 0.833 0.500 CB 0.948 5 residues pruned to eliminate duplicates Z: 7 7.463 1.990 0.046 0.517 1.000 0.167 N 1.440 4 residues pruned to eliminate duplicates 6 1.765 1.485 -0.150 0.289 0.800 0.600 CB 0.989 ? Z: 14 15.377 1.701 0.799 0.833 1.000 0.769 CB 1.046 12 residues pruned to eliminate duplicates Z: 14 10.306 1.833 0.496 0.883 0.923 0.769 CB 0.816 10 residues pruned to eliminate duplicates Z: 19 19.097 1.805 0.746 0.837 0.889 0.778 CB 1.202 19 residues pruned to eliminate duplicates Z: 8 6.768 1.739 0.248 0.595 0.857 0.714 O 1.255 Z: 9 19.013 1.890 0.638 0.816 1.000 0.875 N 1.649 9 residues pruned to eliminate duplicates Z: 9 3.154 1.661 0.653 0.371 0.500 0.375 CB 0.933 Z: 9 8.416 1.475 0.563 0.783 1.000 0.750 CB 1.006 9 residues pruned to eliminate duplicates Z: 6 5.656 1.427 0.758 0.819 0.800 0.600 O 0.956 6 residues pruned to eliminate duplicates Z: 16 10.701 1.658 0.451 0.457 0.867 0.600 CB 1.385 12 residues pruned to eliminate duplicates Z: 9 4.746 1.955 0.272 0.856 1.000 0.625 CB 0.498 9 residues pruned to eliminate duplicates Z: 11 13.735 2.057 0.562 0.712 0.800 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 6 3.420 1.913 0.027 0.274 0.800 0.800 CB 1.258 6 residues pruned to eliminate duplicates Z: 11 5.542 1.599 0.750 0.484 0.600 0.300 N 1.061 Z: 6 5.447 1.487 0.438 0.441 1.000 0.800 O 1.211 Z: 10 11.387 1.938 0.527 0.709 0.889 0.889 CB 1.194 14 residues pruned to eliminate duplicates Z: 20 20.458 1.811 0.613 0.815 0.895 0.632 CB 1.365 19 residues pruned to eliminate duplicates Z: 14 24.070 2.039 0.725 0.888 1.000 0.538 CB 1.368 14 residues pruned to eliminate duplicates Z: 6 5.029 1.778 0.275 0.610 1.000 0.600 CB 0.894 6 1.723 1.251 0.350 0.291 1.000 0.800 CB 0.577 ? Z: 13 19.703 1.963 0.569 0.895 1.000 1.000 CB 1.323 13 residues pruned to eliminate duplicates Z: 11 9.617 1.919 0.763 0.581 0.900 0.300 CB 0.924 11 residues pruned to eliminate duplicates Z: 14 15.642 1.858 0.593 0.830 0.923 0.846 N 1.194 13 residues pruned to eliminate duplicates Z: 6 4.641 1.989 0.829 0.866 0.800 0.800 CB 0.522 Z: 6 2.137 1.336 1.187 0.293 0.600 0.400 CB 0.687 Z: 10 6.512 1.626 0.557 0.390 0.889 0.444 N 1.084 9 residues pruned to eliminate duplicates Z: 8 9.591 1.847 0.235 0.826 1.000 1.000 CB 1.199 8 residues pruned to eliminate duplicates Z: 6 4.026 1.875 0.573 0.566 0.600 0.600 CB 0.955 Z: 6 11.808 1.805 1.035 0.849 1.000 0.800 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 13.095 1.909 0.461 0.857 0.900 0.900 CB 1.216 20 residues pruned to eliminate duplicates Z: 9 4.699 1.905 -0.031 0.700 1.000 0.625 CB 0.750 6 residues pruned to eliminate duplicates Z: 7 7.939 1.807 0.303 0.787 1.000 0.667 CB 1.069 7 residues pruned to eliminate duplicates Z: 8 3.465 1.566 0.059 0.248 0.857 0.286 N 1.231 Z: 14 5.540 1.678 0.382 0.497 0.923 0.769 CB 0.720 Z: 15 16.502 1.821 0.745 0.863 0.857 0.429 CB 1.188 15 residues pruned to eliminate duplicates Z: 10 11.138 1.691 0.685 0.873 1.000 0.778 CB 0.949 10 residues pruned to eliminate duplicates Z: 8 3.219 1.457 0.685 0.461 0.571 0.571 CB 0.902 Z: 20 16.866 1.773 0.478 0.816 0.947 0.737 CB 1.184 20 residues pruned to eliminate duplicates Z: 6 4.487 1.516 0.356 0.309 1.000 0.600 C 1.207 Z: 19 19.289 1.925 0.647 0.728 0.944 0.500 CB 1.236 19 residues pruned to eliminate duplicates Z: 8 5.655 1.464 0.794 0.562 0.714 0.429 CB 1.073 Z: 13 11.526 1.765 0.592 0.854 0.917 0.583 CB 0.954 13 residues pruned to eliminate duplicates Z: 9 13.267 1.896 0.227 0.879 1.000 0.750 O 1.462 9 residues pruned to eliminate duplicates Z: 10 3.537 1.900 0.115 0.825 0.889 0.889 CB 0.472 10 residues pruned to eliminate duplicates Z: 20 15.767 1.747 0.319 0.832 0.895 0.789 O 1.317 20 residues pruned to eliminate duplicates Z: 7 6.868 1.523 0.737 0.672 0.833 0.833 CB 1.086 Z: 11 5.056 1.584 0.018 0.349 0.900 0.700 O 1.296 11 residues pruned to eliminate duplicates Z: 9 12.124 1.927 0.903 0.816 1.000 0.750 CB 0.888 14 residues pruned to eliminate duplicates Z: 6 3.977 1.900 0.166 0.756 1.000 0.800 CB 0.640 6 residues pruned to eliminate duplicates 6 0.963 1.540 -0.041 0.386 0.600 0.400 N 0.548 ? Z: 11 7.875 1.900 0.209 0.874 1.000 0.800 CB 0.789 11 residues pruned to eliminate duplicates Z: 12 10.779 1.985 0.250 0.906 1.000 0.818 CB 0.932 13 residues pruned to eliminate duplicates Z: 7 7.507 1.936 0.617 0.816 1.000 0.833 CB 0.744 6 residues pruned to eliminate duplicates Z: 10 9.120 1.722 0.241 0.893 1.000 0.667 CB 1.021 9 residues pruned to eliminate duplicates Z: 6 6.315 1.445 1.368 0.491 1.000 0.600 CB 0.833 Z: 7 4.116 1.483 0.683 0.291 0.667 0.500 N 1.277 Z: 8 4.118 1.748 0.785 0.293 0.571 0.286 CB 1.101 Z: 14 5.154 1.678 0.205 0.484 0.692 0.385 CB 1.037 10 residues pruned to eliminate duplicates 8 1.636 1.328 0.315 0.130 1.000 0.571 CB 0.562 ? Z: 8 3.850 1.705 0.301 0.358 0.857 0.857 CB 0.892 Z: 6 4.407 1.742 0.291 0.575 0.800 0.600 CB 1.019 5 residues pruned to eliminate duplicates Z: 6 2.129 1.291 0.670 0.439 0.800 0.400 CB 0.588 Z: 11 12.328 1.604 0.674 0.852 1.000 0.700 CB 1.074 11 residues pruned to eliminate duplicates 10 1.834 1.474 0.216 0.165 0.667 0.556 CB 0.770 ? Z: 16 6.215 1.581 0.617 0.382 0.733 0.533 CB 0.971 16 residues pruned to eliminate duplicates Z: 12 15.616 1.578 1.003 0.774 1.000 0.636 CB 1.169 Z: 8 3.625 1.663 0.171 0.531 0.857 0.571 CB 0.797 Z: 7 5.783 1.745 0.091 0.673 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 9 5.075 1.591 0.109 0.682 0.875 0.750 CB 0.983 Z: 6 5.407 1.649 0.513 0.843 1.000 1.000 CB 0.721 3 residues pruned to eliminate duplicates 6 1.286 1.335 0.271 0.483 0.600 0.600 CB 0.575 ? 7 1.334 1.547 0.328 0.331 0.500 0.500 CB 0.638 ? Z: 6 2.387 1.532 0.357 0.490 1.000 0.400 CB 0.519 Z: 9 2.506 1.524 0.691 0.186 0.750 0.375 CB 0.669 6 1.315 1.232 0.219 0.370 0.600 0.200 N 0.750 ? Z: 14 15.044 1.918 0.473 0.913 1.000 1.000 CB 1.046 14 residues pruned to eliminate duplicates Z: 13 16.732 1.933 0.467 0.919 1.000 1.000 CB 1.201 13 residues pruned to eliminate duplicates Z: 15 9.700 1.692 0.625 0.814 0.929 0.571 CB 0.773 7 residues pruned to eliminate duplicates Z: 7 11.955 1.863 0.536 0.797 0.833 0.500 O 1.578 7 residues pruned to eliminate duplicates Z: 10 5.498 1.621 0.566 0.419 0.778 0.444 N 1.010 Z: 17 19.374 2.002 0.580 0.627 1.000 0.625 CB 1.359 21 residues pruned to eliminate duplicates Z: 12 5.675 1.606 0.319 0.378 0.818 0.455 CB 1.124 16 residues pruned to eliminate duplicates Z: 15 20.722 1.941 0.653 0.805 0.929 0.643 CB 1.425 13 residues pruned to eliminate duplicates Z: 15 18.629 1.935 0.597 0.890 0.929 0.857 CB 1.249 15 residues pruned to eliminate duplicates Z: 12 18.351 1.844 0.817 0.812 1.000 0.455 CB 1.258 13 residues pruned to eliminate duplicates Z: 6 2.244 1.347 0.945 0.409 0.400 0.400 N 1.054 Z: 9 7.211 1.807 0.292 0.480 0.875 0.500 N 1.274 Z: 9 14.558 1.937 0.439 0.847 1.000 0.875 O 1.371 9 residues pruned to eliminate duplicates Z: 8 3.467 1.324 0.280 0.386 0.857 0.857 CB 1.018 Z: 11 8.595 1.597 0.670 0.832 0.900 0.400 CB 0.850 11 residues pruned to eliminate duplicates Z: 29 20.482 1.854 0.769 0.586 0.893 0.679 CB 1.217 25 residues pruned to eliminate duplicates Z: 6 2.173 1.414 0.235 0.444 0.600 0.400 CB 0.983 Z: 7 3.358 1.300 0.641 0.427 0.833 0.500 O 0.832 Z: 6 2.137 1.505 -0.040 0.237 0.800 0.400 CB 1.122 Z: 7 4.633 2.004 0.359 0.578 1.000 0.333 CB 0.645 7 residues pruned to eliminate duplicates Z: 9 2.511 1.518 0.336 0.170 0.625 0.375 CB 1.046 Z: 16 16.153 1.855 0.500 0.825 1.000 0.600 CB 1.130 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.791 1.621 -0.043 0.868 1.000 0.833 O 1.114 7 residues pruned to eliminate duplicates Z: 8 6.205 1.782 0.352 0.492 0.714 0.571 N 1.373 8 residues pruned to eliminate duplicates Z: 9 4.894 1.910 -0.241 0.581 0.750 0.625 N 1.471 9 residues pruned to eliminate duplicates Z: 6 5.791 1.880 0.389 0.571 0.800 0.800 CB 1.158 6 residues pruned to eliminate duplicates Z: 10 5.624 1.733 0.189 0.557 0.667 0.444 CB 1.291 10 residues pruned to eliminate duplicates Z: 10 8.791 1.741 0.389 0.576 1.000 0.889 CB 1.126 16 residues pruned to eliminate duplicates Z: 10 5.650 1.836 0.559 0.514 0.889 0.667 CB 0.730 10 residues pruned to eliminate duplicates Z: 9 6.723 1.926 0.494 0.510 0.875 0.625 CB 0.935 10 residues pruned to eliminate duplicates Z: 8 5.742 1.782 0.890 0.580 0.857 0.714 CB 0.696 7 residues pruned to eliminate duplicates Z: 6 6.719 1.439 0.769 0.616 1.000 0.800 CA 1.057 6 residues pruned to eliminate duplicates Z: 9 5.685 1.341 0.496 0.431 1.000 0.500 CB 1.076 Z: 7 2.156 1.259 0.224 0.439 0.833 0.333 CB 0.730 7 residues pruned to eliminate duplicates Z: 6 4.429 1.422 0.491 0.291 1.000 0.600 CB 1.180 Z: 9 15.759 1.887 0.832 0.739 0.875 0.625 CB 1.486 9 residues pruned to eliminate duplicates Z: 11 9.458 1.778 0.656 0.489 0.700 0.300 CB 1.468 9 residues pruned to eliminate duplicates Z: 9 13.985 1.768 0.921 0.755 0.875 0.875 N 1.327 9 residues pruned to eliminate duplicates Z: 9 9.976 1.922 0.732 0.510 0.750 0.250 N 1.399 9 residues pruned to eliminate duplicates Z: 8 15.934 1.932 1.062 0.751 0.857 0.286 N 1.411 8 residues pruned to eliminate duplicates Z: 10 13.978 1.895 0.730 0.621 0.889 0.556 CB 1.426 10 residues pruned to eliminate duplicates Z: 9 13.212 1.773 0.865 0.760 0.875 0.750 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 15.282 1.943 0.881 0.670 0.875 0.625 N 1.444 10 residues pruned to eliminate duplicates Z: 10 8.271 1.874 0.337 0.657 0.667 0.556 CB 1.426 10 residues pruned to eliminate duplicates Z: 13 7.588 1.675 0.486 0.408 0.833 0.333 CB 1.163 13 residues pruned to eliminate duplicates Z: 17 8.898 1.604 0.649 0.403 0.750 0.438 CB 1.242 13 residues pruned to eliminate duplicates Z: 10 9.908 1.876 0.404 0.722 0.778 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 12 10.679 1.902 0.441 0.618 0.909 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 12 11.079 1.843 0.482 0.632 0.818 0.545 CB 1.320 12 residues pruned to eliminate duplicates Z: 12 11.464 1.864 0.498 0.702 0.818 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 12 10.416 1.894 0.511 0.641 0.909 0.455 CB 1.058 12 residues pruned to eliminate duplicates Z: 16 14.035 1.948 0.286 0.806 0.800 0.667 CB 1.385 16 residues pruned to eliminate duplicates Z: 10 5.349 1.721 0.617 0.308 0.778 0.222 CB 1.020 8 residues pruned to eliminate duplicates Z: 15 15.523 1.919 0.512 0.796 0.929 0.714 CB 1.188 16 residues pruned to eliminate duplicates Z: 13 11.492 1.956 0.140 0.892 0.917 0.833 CB 1.165 13 residues pruned to eliminate duplicates Z: 17 10.605 1.880 0.375 0.630 0.812 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 21 14.401 1.821 0.275 0.609 0.850 0.550 N 1.471 20 residues pruned to eliminate duplicates Z: 13 14.217 1.963 0.402 0.864 0.917 0.667 CB 1.193 13 residues pruned to eliminate duplicates Z: 13 14.862 1.958 0.295 0.885 1.000 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 14 15.773 2.030 0.560 0.749 0.846 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 16 15.878 1.950 0.535 0.734 0.867 0.667 CB 1.281 16 residues pruned to eliminate duplicates Z: 16 16.922 1.931 0.661 0.751 0.800 0.667 CB 1.362 18 residues pruned to eliminate duplicates Z: 13 12.194 1.971 0.171 0.895 1.000 0.667 CB 1.093 13 residues pruned to eliminate duplicates Z: 16 12.686 1.915 0.331 0.743 0.867 0.667 CB 1.192 16 residues pruned to eliminate duplicates Z: 18 14.412 1.886 0.411 0.551 0.824 0.471 CB 1.517 18 residues pruned to eliminate duplicates Z: 19 15.966 1.952 0.484 0.616 0.833 0.611 CB 1.397 19 residues pruned to eliminate duplicates 7 1.575 1.782 0.093 0.085 0.667 0.333 CB 0.846 ? Z: 6 3.429 1.627 0.118 0.754 1.000 0.800 CB 0.672 6 residues pruned to eliminate duplicates Z: 6 3.153 1.663 0.355 0.278 0.600 0.400 N 1.341 6 residues pruned to eliminate duplicates Z: 6 9.771 1.792 0.720 0.645 1.000 0.800 N 1.238 6 residues pruned to eliminate duplicates Z: 13 9.861 1.657 0.530 0.525 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 7 9.825 1.611 0.570 0.854 1.000 1.000 N 1.171 7 residues pruned to eliminate duplicates Z: 6 3.670 1.566 0.192 0.807 0.800 0.800 N 0.841 6 residues pruned to eliminate duplicates Z: 8 13.710 1.686 1.038 0.833 1.000 0.857 CB 1.132 14 residues pruned to eliminate duplicates Z: 6 3.311 1.184 0.569 0.416 1.000 0.400 CB 0.870 Z: 11 13.170 1.933 0.391 0.922 1.000 1.000 CB 1.090 11 residues pruned to eliminate duplicates Z: 12 11.693 1.855 0.314 0.807 1.000 0.818 CB 1.106 11 residues pruned to eliminate duplicates Z: 14 14.070 1.909 0.330 0.909 1.000 0.923 CB 1.091 14 residues pruned to eliminate duplicates Z: 16 9.485 1.761 0.277 0.619 0.867 0.600 CB 1.123 12 residues pruned to eliminate duplicates Z: 12 14.077 1.869 0.320 0.908 1.000 0.909 CB 1.221 16 residues pruned to eliminate duplicates Z: 9 16.282 2.023 0.558 0.850 0.875 0.750 CB 1.545 9 residues pruned to eliminate duplicates Z: 13 12.412 1.867 0.431 0.659 0.917 0.750 CB 1.262 13 residues pruned to eliminate duplicates Z: 14 12.715 1.862 0.409 0.813 0.846 0.769 CB 1.210 14 residues pruned to eliminate duplicates Z: 13 16.666 1.950 0.472 0.925 1.000 0.833 CB 1.177 13 residues pruned to eliminate duplicates Z: 16 10.754 1.852 0.275 0.716 0.933 0.667 CB 1.037 16 residues pruned to eliminate duplicates Z: 14 13.330 1.919 0.543 0.812 1.000 0.692 CB 0.952 14 residues pruned to eliminate duplicates Z: 16 15.640 1.833 0.647 0.769 0.933 0.600 CB 1.130 16 residues pruned to eliminate duplicates Z: 6 3.912 1.468 0.749 0.519 0.800 0.600 CB 0.836 6 residues pruned to eliminate duplicates Z: 6 6.737 1.647 0.700 0.777 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 9 4.338 1.571 0.824 0.602 0.625 0.500 CB 0.777 6 residues pruned to eliminate duplicates Z: 10 6.734 1.621 0.503 0.654 0.778 0.556 N 1.026 9 residues pruned to eliminate duplicates Z: 6 5.579 1.389 0.368 0.783 1.000 0.200 N 1.024 5 residues pruned to eliminate duplicates Z: 18 21.180 1.883 0.405 0.871 1.000 0.765 O 1.416 18 residues pruned to eliminate duplicates Z: 16 19.458 1.994 0.217 0.863 1.000 0.867 O 1.519 16 residues pruned to eliminate duplicates Z: 19 22.472 1.850 0.520 0.830 0.944 0.833 CB 1.501 18 residues pruned to eliminate duplicates Z: 16 20.737 1.962 0.367 0.852 0.933 0.867 CB 1.582 16 residues pruned to eliminate duplicates Z: 19 19.241 1.899 0.391 0.772 0.944 0.722 CB 1.429 19 residues pruned to eliminate duplicates Z: 18 27.168 1.892 0.735 0.845 1.000 0.647 CB 1.492 20 residues pruned to eliminate duplicates Z: 17 14.114 1.881 0.448 0.758 0.750 0.438 CB 1.373 17 residues pruned to eliminate duplicates Z: 12 16.878 1.955 0.586 0.805 0.818 0.545 CB 1.537 12 residues pruned to eliminate duplicates Z: 17 20.503 2.002 0.509 0.711 0.875 0.500 CB 1.601 17 residues pruned to eliminate duplicates Z: 18 19.443 1.922 0.500 0.750 0.882 0.588 CB 1.482 18 residues pruned to eliminate duplicates Z: 19 19.459 1.869 0.570 0.751 0.889 0.611 CB 1.406 19 residues pruned to eliminate duplicates Z: 15 8.676 1.683 0.624 0.480 0.714 0.429 O 1.212 15 residues pruned to eliminate duplicates Z: 8 4.195 1.650 0.339 0.338 0.714 0.429 CB 1.200 8 residues pruned to eliminate duplicates Z: 18 22.127 1.919 0.517 0.806 0.941 0.706 CB 1.500 18 residues pruned to eliminate duplicates Z: 7 3.680 1.634 0.202 0.525 0.833 0.500 N 0.896 7 residues pruned to eliminate duplicates Z: 8 6.515 1.592 0.554 0.571 0.857 0.571 CB 1.083 6 residues pruned to eliminate duplicates Z: 10 8.460 1.846 0.820 0.783 1.000 0.778 CB 0.654 19 residues pruned to eliminate duplicates Z: 10 10.463 1.926 0.961 0.814 0.778 0.333 CB 0.904 10 residues pruned to eliminate duplicates Z: 10 7.094 2.038 0.260 0.861 1.000 0.889 CB 0.677 10 residues pruned to eliminate duplicates Z: 10 9.225 2.000 0.408 0.616 0.889 0.444 CB 1.100 10 residues pruned to eliminate duplicates Z: 10 7.769 2.058 0.496 0.506 0.667 0.444 CB 1.254 10 residues pruned to eliminate duplicates Z: 13 7.556 1.932 0.482 0.699 0.917 0.583 CB 0.693 13 residues pruned to eliminate duplicates Z: 9 8.250 2.102 0.619 0.757 0.875 0.625 CB 0.779 9 residues pruned to eliminate duplicates Z: 11 12.362 2.022 0.811 0.774 0.900 0.500 CB 0.931 11 residues pruned to eliminate duplicates Z: 14 8.401 1.865 0.608 0.637 0.846 0.615 CB 0.808 14 residues pruned to eliminate duplicates Z: 14 10.880 1.935 0.617 0.693 0.846 0.692 CB 0.955 14 residues pruned to eliminate duplicates Z: 19 13.468 1.897 0.466 0.604 0.889 0.611 CB 1.163 19 residues pruned to eliminate duplicates Z: 7 17.188 2.057 0.974 0.799 0.833 0.667 N 1.596 7 residues pruned to eliminate duplicates Z: 19 17.083 1.878 0.590 0.671 0.889 0.611 CB 1.296 19 residues pruned to eliminate duplicates Z: 14 19.874 1.894 0.572 0.831 1.000 0.538 CB 1.390 14 residues pruned to eliminate duplicates Z: 10 21.559 1.998 0.715 0.899 1.000 0.778 N 1.499 10 residues pruned to eliminate duplicates Z: 16 19.651 1.932 0.567 0.795 0.933 0.667 CB 1.387 16 residues pruned to eliminate duplicates Z: 17 22.320 1.903 0.812 0.769 0.875 0.688 CB 1.457 14 residues pruned to eliminate duplicates Z: 14 24.331 1.922 1.048 0.886 0.923 0.615 CB 1.340 15 residues pruned to eliminate duplicates Z: 14 22.262 1.947 0.571 0.919 1.000 0.846 CB 1.423 14 residues pruned to eliminate duplicates Z: 14 7.830 1.653 0.530 0.581 0.923 0.615 CB 0.860 14 residues pruned to eliminate duplicates Z: 15 6.430 1.693 0.536 0.340 0.786 0.357 CB 1.001 15 residues pruned to eliminate duplicates Z: 9 5.440 1.646 0.599 0.649 0.875 0.625 CB 0.726 9 residues pruned to eliminate duplicates Z: 6 4.307 1.467 0.808 0.574 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 11 11.745 1.853 0.403 0.822 0.900 0.800 CB 1.201 12 residues pruned to eliminate duplicates Z: 11 12.489 1.746 0.522 0.707 0.900 0.800 CB 1.368 10 residues pruned to eliminate duplicates Z: 9 12.213 1.838 0.595 0.807 0.875 0.875 CB 1.288 13 residues pruned to eliminate duplicates Z: 12 11.973 1.680 0.622 0.772 0.909 0.818 CB 1.146 16 residues pruned to eliminate duplicates Z: 12 12.232 1.714 0.437 0.858 1.000 0.909 CB 1.103 12 residues pruned to eliminate duplicates Z: 9 8.529 1.805 0.298 0.611 0.875 0.625 CB 1.324 9 residues pruned to eliminate duplicates Z: 10 10.378 1.922 0.541 0.783 0.889 0.778 CB 1.024 10 residues pruned to eliminate duplicates Z: 11 8.507 1.941 0.624 0.700 0.800 0.300 CB 0.889 11 residues pruned to eliminate duplicates Z: 17 5.941 1.670 0.159 0.536 0.750 0.562 CB 0.987 17 residues pruned to eliminate duplicates Z: 14 6.584 1.600 0.515 0.390 0.769 0.538 CB 1.100 14 residues pruned to eliminate duplicates Z: 28 16.484 1.888 0.584 0.633 0.889 0.556 CB 1.054 45 residues pruned to eliminate duplicates Z: 13 12.963 1.492 0.943 0.821 1.000 0.833 CB 0.977 13 residues pruned to eliminate duplicates Z: 8 12.264 1.773 1.074 0.816 0.857 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 7.978 1.655 0.765 0.573 0.700 0.600 CB 1.149 11 residues pruned to eliminate duplicates Z: 11 7.816 1.726 0.290 0.686 0.800 0.400 O 1.169 11 residues pruned to eliminate duplicates Z: 12 10.831 1.935 0.346 0.543 0.909 0.727 CB 1.322 12 residues pruned to eliminate duplicates Z: 9 5.511 1.637 0.245 0.751 0.875 0.625 O 0.873 9 residues pruned to eliminate duplicates Z: 12 6.170 1.836 0.271 0.358 0.727 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 13 7.162 1.847 0.280 0.537 0.833 0.500 CB 1.012 13 residues pruned to eliminate duplicates Z: 12 8.590 1.924 0.447 0.435 0.818 0.455 CB 1.216 12 residues pruned to eliminate duplicates Z: 6 3.294 2.060 -0.050 0.299 0.800 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 21 6.071 1.658 0.464 0.246 0.650 0.550 CB 1.152 21 residues pruned to eliminate duplicates Z: 13 6.675 1.735 0.363 0.372 0.833 0.583 N 1.122 13 residues pruned to eliminate duplicates Z: 11 8.275 1.876 0.596 0.404 0.800 0.500 CB 1.208 11 residues pruned to eliminate duplicates Z: 16 7.025 1.758 0.446 0.389 0.800 0.467 CB 1.003 16 residues pruned to eliminate duplicates Z: 19 6.286 1.775 0.729 0.314 0.556 0.278 CB 1.068 19 residues pruned to eliminate duplicates Z: 17 7.422 1.747 0.558 0.387 0.688 0.625 CB 1.118 17 residues pruned to eliminate duplicates Z: 12 7.068 1.794 0.348 0.378 0.909 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 16 6.682 1.796 0.498 0.309 0.667 0.400 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 7.320 2.033 0.365 0.315 1.000 0.600 N 1.448 6 residues pruned to eliminate duplicates Z: 20 6.945 1.860 0.432 0.362 0.789 0.421 CB 0.879 21 residues pruned to eliminate duplicates Z: 7 9.010 1.563 0.843 0.701 0.833 0.333 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 2.743 1.517 0.365 0.376 1.000 0.600 O 0.676 6 residues pruned to eliminate duplicates Z: 8 6.827 1.684 0.742 0.488 0.714 0.286 CB 1.246 8 residues pruned to eliminate duplicates Z: 10 4.884 1.552 0.461 0.326 0.667 0.556 CB 1.304 9 residues pruned to eliminate duplicates Z: 8 8.315 1.450 0.573 0.678 1.000 0.429 N 1.170 9 residues pruned to eliminate duplicates Z: 7 8.739 1.759 0.304 0.681 1.000 0.667 N 1.316 7 residues pruned to eliminate duplicates Z: 8 10.562 1.776 0.439 0.628 1.000 0.857 CB 1.385 8 residues pruned to eliminate duplicates Z: 12 9.223 1.800 0.406 0.550 0.909 0.364 CB 1.151 12 residues pruned to eliminate duplicates Z: 9 9.487 2.036 0.353 0.643 0.875 0.375 CB 1.217 9 residues pruned to eliminate duplicates Z: 12 10.566 1.936 0.168 0.638 1.000 0.364 CB 1.238 12 residues pruned to eliminate duplicates Z: 15 8.713 1.832 0.595 0.425 0.714 0.286 CB 1.206 15 residues pruned to eliminate duplicates Z: 23 15.074 1.822 0.566 0.616 0.864 0.500 CB 1.168 23 residues pruned to eliminate duplicates Z: 18 24.584 2.034 0.530 0.891 1.000 0.706 CB 1.377 18 residues pruned to eliminate duplicates Z: 17 25.479 2.031 0.669 0.851 0.938 0.812 CB 1.484 17 residues pruned to eliminate duplicates Z: 15 23.373 2.136 0.472 0.927 1.000 0.714 CB 1.391 15 residues pruned to eliminate duplicates Z: 18 22.245 1.993 0.558 0.849 0.941 0.529 CB 1.368 18 residues pruned to eliminate duplicates Z: 17 25.155 2.109 0.522 0.878 0.938 0.688 CB 1.516 17 residues pruned to eliminate duplicates Z: 18 26.545 2.056 0.710 0.852 0.941 0.706 CB 1.440 18 residues pruned to eliminate duplicates Z: 19 24.062 1.998 0.536 0.865 1.000 0.722 CB 1.353 19 residues pruned to eliminate duplicates Z: 19 25.784 1.986 0.617 0.861 1.000 0.500 CB 1.390 19 residues pruned to eliminate duplicates Z: 18 24.494 2.021 0.609 0.862 0.941 0.647 CB 1.425 18 residues pruned to eliminate duplicates Z: 16 26.192 2.051 0.745 0.877 1.000 0.533 CB 1.373 16 residues pruned to eliminate duplicates Z: 7 3.906 1.889 -0.091 0.268 0.833 0.500 CB 1.452 7 residues pruned to eliminate duplicates Z: 10 4.157 1.846 0.291 0.466 0.667 0.222 CB 0.903 10 residues pruned to eliminate duplicates Z: 30 17.884 1.813 0.742 0.447 0.862 0.552 CB 1.288 16 residues pruned to eliminate duplicates Z: 21 18.537 1.863 0.465 0.888 1.000 0.800 CB 1.094 21 residues pruned to eliminate duplicates Z: 18 16.554 2.023 0.400 0.729 0.941 0.529 CB 1.226 18 residues pruned to eliminate duplicates Z: 19 19.770 1.953 0.553 0.795 1.000 0.556 CB 1.187 19 residues pruned to eliminate duplicates Z: 17 20.287 2.076 0.492 0.795 1.000 0.688 CB 1.265 17 residues pruned to eliminate duplicates Z: 16 19.075 2.096 0.614 0.789 0.933 0.533 CB 1.210 16 residues pruned to eliminate duplicates Z: 19 21.921 1.990 0.805 0.735 0.889 0.556 CB 1.310 19 residues pruned to eliminate duplicates Z: 32 21.013 1.889 0.600 0.562 0.935 0.581 CB 1.257 32 residues pruned to eliminate duplicates Z: 13 19.910 1.995 1.102 0.806 0.917 0.250 CB 1.146 13 residues pruned to eliminate duplicates Z: 20 18.176 1.978 1.006 0.654 0.842 0.526 CB 1.082 20 residues pruned to eliminate duplicates Z: 26 18.320 1.954 0.519 0.558 0.920 0.440 CB 1.269 26 residues pruned to eliminate duplicates Z: 27 18.250 1.937 0.563 0.559 0.885 0.462 CB 1.263 27 residues pruned to eliminate duplicates Z: 38 22.499 1.890 0.719 0.497 0.919 0.541 CB 1.243 40 residues pruned to eliminate duplicates Z: 6 3.601 1.491 0.229 0.394 1.000 0.800 CB 0.983 6 residues pruned to eliminate duplicates Z: 33 18.079 1.957 0.681 0.457 0.812 0.406 CB 1.250 28 residues pruned to eliminate duplicates Z: 13 5.686 1.512 0.060 0.569 0.833 0.500 O 1.150 13 residues pruned to eliminate duplicates Z: 9 12.021 1.845 0.295 0.863 1.000 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 12 6.137 1.845 0.202 0.612 0.727 0.636 CB 1.032 12 residues pruned to eliminate duplicates Z: 44 23.032 1.868 0.614 0.540 0.860 0.442 CB 1.302 50 residues pruned to eliminate duplicates Z: 12 14.597 1.718 0.644 0.862 1.000 0.818 CB 1.145 12 residues pruned to eliminate duplicates Z: 16 11.469 1.717 0.450 0.592 0.800 0.467 CB 1.362 16 residues pruned to eliminate duplicates Z: 13 14.712 1.851 0.579 0.750 0.833 0.667 CB 1.395 13 residues pruned to eliminate duplicates Z: 7 7.138 1.554 0.596 0.832 1.000 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 14 12.740 1.523 0.960 0.789 0.923 0.615 CB 0.994 14 residues pruned to eliminate duplicates Z: 7 3.362 1.642 0.572 0.394 0.667 0.333 O 0.892 7 residues pruned to eliminate duplicates Z: 15 8.799 1.746 0.207 0.670 0.786 0.429 CB 1.214 15 residues pruned to eliminate duplicates Z: 19 5.126 1.818 0.277 0.088 0.722 0.278 CB 1.226 19 residues pruned to eliminate duplicates Z: 12 9.350 1.810 0.186 0.794 1.000 0.818 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 12.433 1.900 0.498 0.761 0.900 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 11 14.651 1.883 0.726 0.777 1.000 0.600 CB 1.116 12 residues pruned to eliminate duplicates Z: 13 13.282 1.701 0.597 0.802 1.000 0.667 CB 1.084 13 residues pruned to eliminate duplicates Z: 11 12.117 1.832 0.589 0.797 0.900 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 15 9.903 1.627 0.655 0.583 0.857 0.500 CB 1.059 15 residues pruned to eliminate duplicates Z: 10 16.523 1.981 0.774 0.754 1.000 0.667 CB 1.250 10 residues pruned to eliminate duplicates Z: 14 14.257 1.747 0.590 0.826 1.000 0.692 CB 1.074 14 residues pruned to eliminate duplicates Z: 13 13.148 1.857 0.584 0.734 0.917 0.500 CB 1.141 13 residues pruned to eliminate duplicates Z: 15 11.984 1.667 0.589 0.674 0.929 0.786 CB 1.110 15 residues pruned to eliminate duplicates Z: 13 12.558 1.760 0.587 0.820 1.000 0.833 CB 0.983 13 residues pruned to eliminate duplicates Z: 11 4.999 2.044 0.043 0.366 0.700 0.400 CB 1.223 11 residues pruned to eliminate duplicates Z: 21 9.260 1.974 0.521 0.404 0.900 0.600 CB 0.847 17 residues pruned to eliminate duplicates Z: 9 7.456 1.764 0.805 0.478 0.875 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 14 10.151 1.835 0.654 0.373 0.846 0.538 N 1.256 14 residues pruned to eliminate duplicates Z: 9 10.072 2.066 0.587 0.429 0.875 0.625 CB 1.335 9 residues pruned to eliminate duplicates Z: 14 11.514 1.859 0.628 0.459 0.769 0.538 CB 1.431 14 residues pruned to eliminate duplicates Z: 14 12.899 2.152 0.510 0.474 0.846 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 16 11.070 2.010 0.639 0.423 0.733 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 14 12.521 2.100 0.630 0.475 0.846 0.615 CB 1.230 28 residues pruned to eliminate duplicates Z: 14 20.003 2.004 0.549 0.817 0.923 0.846 CB 1.470 14 residues pruned to eliminate duplicates Z: 19 23.244 2.197 0.567 0.646 0.889 0.611 CB 1.562 19 residues pruned to eliminate duplicates Z: 16 17.544 2.094 0.655 0.579 1.000 0.733 CB 1.212 16 residues pruned to eliminate duplicates Z: 19 25.020 2.198 0.462 0.708 1.000 0.778 CB 1.519 19 residues pruned to eliminate duplicates Z: 21 23.229 2.146 0.591 0.700 0.900 0.750 CB 1.408 21 residues pruned to eliminate duplicates Z: 9 13.660 1.977 0.836 0.682 0.875 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 16.257 2.214 0.396 0.900 1.000 0.833 CB 1.533 9 residues pruned to eliminate duplicates Z: 13 10.783 1.792 0.505 0.736 0.833 0.500 CB 1.120 10 residues pruned to eliminate duplicates Z: 11 12.826 1.830 0.623 0.896 0.800 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 12 15.849 1.693 0.786 0.904 0.909 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 12.884 1.756 0.718 0.701 0.909 0.545 CB 1.179 12 residues pruned to eliminate duplicates Z: 16 19.890 1.889 0.896 0.769 0.800 0.400 CB 1.412 17 residues pruned to eliminate duplicates Z: 6 9.008 1.657 0.401 0.735 1.000 0.600 O 1.405 Z: 6 8.439 1.665 0.449 0.716 1.000 0.600 O 1.286 6 residues pruned to eliminate duplicates Z: 6 3.673 1.449 0.262 0.289 1.000 0.400 CA 1.139 6 residues pruned to eliminate duplicates Z: 15 15.882 1.843 0.494 0.716 1.000 0.786 O 1.267 15 residues pruned to eliminate duplicates Z: 15 12.938 1.840 0.390 0.486 0.929 0.500 CB 1.476 29 residues pruned to eliminate duplicates Z: 17 13.697 1.872 0.228 0.569 1.000 0.812 CB 1.393 15 residues pruned to eliminate duplicates Z: 13 16.657 1.952 0.452 0.842 0.917 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 18 9.403 1.734 0.372 0.429 0.824 0.706 CB 1.252 18 residues pruned to eliminate duplicates Z: 18 10.233 1.839 0.383 0.435 0.706 0.471 N 1.478 18 residues pruned to eliminate duplicates Z: 14 19.918 1.967 0.456 0.751 1.000 0.615 CB 1.543 14 residues pruned to eliminate duplicates Z: 21 17.699 1.938 0.497 0.527 0.850 0.450 O 1.563 21 residues pruned to eliminate duplicates Z: 19 20.137 2.007 0.443 0.601 0.944 0.611 CB 1.577 19 residues pruned to eliminate duplicates Z: 21 17.150 1.914 0.653 0.508 0.800 0.500 N 1.503 21 residues pruned to eliminate duplicates Z: 24 17.477 1.887 0.483 0.540 0.870 0.565 CB 1.440 24 residues pruned to eliminate duplicates Z: 35 17.908 1.890 0.463 0.436 0.853 0.412 CB 1.391 46 residues pruned to eliminate duplicates Z: 19 19.487 1.909 0.540 0.657 0.889 0.389 CB 1.519 27 residues pruned to eliminate duplicates Z: 7 4.312 1.890 0.328 0.388 0.667 0.500 N 1.184 Z: 6 3.263 1.461 0.109 0.382 1.000 0.400 O 1.021 4 residues pruned to eliminate duplicates 356 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 9 D: 7 E: 7 F: 15 G: 9 H: 6 I: 9 J: 16 K: 16 L: 8 M: 14 N: 11 O: 20 P: 16 Q: 9 R: 32 S: 9 T: 9 U: 18 V: 12 W: 21 X: 6 Y: 56 CC for partial structure against native data = 22.90 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.767, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.776, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.783, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.784, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.780, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2952 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 14.947 1.858 0.253 0.844 1.000 0.800 CB 1.233 B: 17 23.338 2.164 0.273 0.936 1.000 1.000 CB 1.475 C: 17 25.083 2.152 0.394 0.931 1.000 0.938 CB 1.461 17 residues pruned to eliminate duplicates D: 13 7.357 1.991 0.347 0.403 0.750 0.750 CB 1.170 E: 17 17.088 2.086 0.101 0.913 1.000 0.812 CB 1.317 17 residues pruned to eliminate duplicates F: 17 26.180 2.104 0.492 0.901 1.000 0.938 CB 1.488 17 residues pruned to eliminate duplicates G: 15 15.040 1.940 0.568 0.863 0.929 0.786 CB 1.044 H: 15 13.472 1.828 0.449 0.797 0.929 0.643 CB 1.129 I: 13 6.191 1.846 0.443 0.619 0.583 0.417 CB 1.028 J: 6 4.016 1.835 0.087 0.604 0.600 0.600 CB 1.360 K: 9 4.940 1.693 0.292 0.296 0.750 0.500 CB 1.338 6 residues pruned to eliminate duplicates L: 16 17.825 1.948 0.581 0.854 0.933 0.867 CB 1.183 15 residues pruned to eliminate duplicates M: 22 20.246 1.768 0.575 0.886 1.000 0.810 CB 1.145 16 residues pruned to eliminate duplicates N: 10 15.077 1.903 0.414 0.907 1.000 0.889 CB 1.327 O: 17 21.183 2.160 0.177 0.936 1.000 0.875 CB 1.451 17 residues pruned to eliminate duplicates P: 10 12.161 2.111 0.528 0.478 0.889 0.667 CB 1.446 13 residues pruned to eliminate duplicates Q: 11 9.279 1.920 0.330 0.703 1.000 0.600 CB 0.955 11 residues pruned to eliminate duplicates R: 20 18.860 1.907 0.575 0.809 0.947 0.737 CB 1.161 20 residues pruned to eliminate duplicates S: 16 13.159 1.877 0.300 0.868 1.000 0.800 CB 1.018 9 residues pruned to eliminate duplicates T: 15 13.055 1.631 0.785 0.849 0.929 0.786 CB 0.957 U: 18 17.905 1.970 0.199 0.936 1.000 0.941 CB 1.280 18 residues pruned to eliminate duplicates V: 10 12.711 1.985 0.733 0.877 0.778 0.667 CB 1.150 W: 9 10.529 1.851 0.483 0.856 0.750 0.625 CB 1.334 X: 14 13.826 1.914 0.354 0.880 0.923 0.769 CB 1.161 14 residues pruned to eliminate duplicates Y: 14 17.428 1.938 0.495 0.834 1.000 0.846 CB 1.250 9 residues pruned to eliminate duplicates Z: 19 18.727 1.906 0.276 0.846 0.944 0.833 CB 1.429 17 residues pruned to eliminate duplicates Z: 15 8.773 1.821 0.202 0.771 0.857 0.571 CB 0.983 15 residues pruned to eliminate duplicates Z: 18 12.357 1.801 0.545 0.781 0.882 0.529 CB 0.953 Z: 8 12.270 1.807 0.573 0.817 1.000 0.714 CB 1.239 Z: 9 9.974 1.904 1.044 0.560 0.750 0.625 CB 1.140 Z: 13 15.700 1.884 0.325 0.925 1.000 0.917 CB 1.274 14 residues pruned to eliminate duplicates Z: 18 25.785 2.074 0.637 0.899 1.000 0.882 CB 1.316 18 residues pruned to eliminate duplicates Z: 17 22.409 2.124 0.541 0.906 0.875 0.875 CB 1.392 19 residues pruned to eliminate duplicates Z: 10 6.609 1.607 0.516 0.431 0.889 0.556 CB 1.093 Z: 7 6.310 1.623 0.769 0.768 0.833 0.833 CB 0.849 Z: 16 14.875 1.975 0.256 0.859 1.000 0.867 CB 1.140 17 residues pruned to eliminate duplicates Z: 8 8.447 2.015 0.514 0.744 1.000 1.000 CB 0.842 Z: 6 10.492 1.997 0.646 0.826 1.000 0.800 CB 1.076 Z: 13 12.302 1.899 0.206 0.879 0.917 0.917 CB 1.226 12 residues pruned to eliminate duplicates Z: 9 4.442 1.826 0.342 0.513 0.750 0.625 CB 0.843 Z: 8 9.785 2.051 0.773 0.721 1.000 0.571 CB 0.833 9 residues pruned to eliminate duplicates Z: 8 12.602 1.784 0.936 0.698 1.000 0.571 CB 1.152 Z: 13 7.662 1.890 0.217 0.537 0.917 0.583 CB 1.011 7 residues pruned to eliminate duplicates Z: 9 13.674 1.998 0.967 0.857 1.000 0.875 CB 0.906 13 residues pruned to eliminate duplicates Z: 9 4.114 1.782 0.571 0.812 0.875 0.625 CB 0.453 9 residues pruned to eliminate duplicates Z: 12 14.511 1.796 0.713 0.818 0.909 0.818 CB 1.187 Z: 16 15.973 1.878 0.430 0.832 0.933 0.733 CB 1.236 16 residues pruned to eliminate duplicates Z: 11 10.264 1.788 0.242 0.856 0.900 0.900 CB 1.197 9 residues pruned to eliminate duplicates Z: 16 18.644 1.962 0.531 0.887 0.867 0.867 CB 1.333 16 residues pruned to eliminate duplicates Z: 11 7.995 1.728 0.418 0.479 0.800 0.800 CB 1.318 11 residues pruned to eliminate duplicates Z: 9 13.204 1.869 0.361 0.828 1.000 0.875 CB 1.382 Z: 6 4.702 2.295 -0.350 0.879 1.000 1.000 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 11.933 1.795 0.576 0.779 0.857 0.571 CB 1.454 8 residues pruned to eliminate duplicates Z: 7 3.209 1.810 0.841 0.301 0.667 0.333 CB 0.737 Z: 12 5.544 1.619 0.691 0.226 0.727 0.545 N 1.156 Z: 9 8.112 1.700 0.830 0.516 0.875 0.500 N 1.038 Z: 7 9.770 1.664 0.450 0.850 0.833 0.833 O 1.470 7 residues pruned to eliminate duplicates Z: 11 9.342 1.699 0.461 0.848 1.000 0.900 CB 0.883 Z: 11 7.907 1.950 0.492 0.437 0.700 0.500 CB 1.310 8 residues pruned to eliminate duplicates Z: 12 15.253 1.729 0.639 0.742 1.000 0.636 CB 1.306 9 residues pruned to eliminate duplicates 6 1.850 1.538 0.165 0.288 0.800 0.600 N 0.732 ? Z: 16 25.064 1.994 0.723 0.854 1.000 0.600 CB 1.391 16 residues pruned to eliminate duplicates Z: 15 21.179 1.798 0.800 0.753 1.000 0.500 CB 1.395 15 residues pruned to eliminate duplicates Z: 8 6.542 1.728 0.270 0.700 0.857 0.714 CB 1.096 6 residues pruned to eliminate duplicates Z: 14 13.005 1.842 0.533 0.814 0.846 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 12 10.071 1.972 0.273 0.757 1.000 0.636 CB 0.963 12 residues pruned to eliminate duplicates Z: 11 4.670 1.721 0.189 0.261 0.800 0.300 CB 1.186 9 residues pruned to eliminate duplicates Z: 14 20.145 2.000 0.519 0.887 1.000 0.923 CB 1.325 14 residues pruned to eliminate duplicates Z: 9 4.005 1.780 0.338 0.290 0.625 0.250 CB 1.204 Z: 7 11.200 1.951 0.696 0.723 0.833 0.833 N 1.356 7 residues pruned to eliminate duplicates Z: 9 6.848 1.646 0.375 0.796 0.875 0.625 CB 0.943 Z: 17 13.171 1.820 0.324 0.790 0.938 0.750 CB 1.130 17 residues pruned to eliminate duplicates Z: 9 6.581 1.800 0.483 0.520 0.750 0.500 CB 1.139 9 residues pruned to eliminate duplicates Z: 16 10.418 1.806 0.639 0.399 0.733 0.267 N 1.378 16 residues pruned to eliminate duplicates Z: 14 20.361 1.947 0.627 0.852 0.923 0.846 CB 1.428 14 residues pruned to eliminate duplicates Z: 7 4.686 1.646 0.596 0.446 0.667 0.333 CB 1.154 Z: 6 8.194 1.733 0.636 0.894 1.000 1.000 N 0.927 Z: 7 12.994 1.915 0.551 0.865 1.000 0.833 N 1.309 8 residues pruned to eliminate duplicates Z: 19 21.429 1.967 0.439 0.880 0.944 0.889 CB 1.369 19 residues pruned to eliminate duplicates Z: 12 9.008 2.007 0.325 0.534 0.909 0.727 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 7.804 1.666 0.499 0.671 1.000 0.800 CB 1.193 Z: 12 11.695 1.750 0.428 0.917 1.000 0.909 CB 0.996 10 residues pruned to eliminate duplicates Z: 15 5.752 1.704 0.236 0.316 0.786 0.286 CB 1.138 8 residues pruned to eliminate duplicates Z: 11 12.189 1.686 0.655 0.897 0.900 0.800 O 1.099 11 residues pruned to eliminate duplicates Z: 7 6.481 1.668 0.832 0.404 0.833 0.667 CB 1.149 Z: 14 13.814 1.927 0.663 0.838 1.000 0.538 CB 0.894 14 residues pruned to eliminate duplicates Z: 6 3.366 2.170 0.171 0.660 0.800 0.800 CB 0.638 Z: 17 11.307 1.814 0.399 0.744 0.812 0.688 CB 1.102 17 residues pruned to eliminate duplicates Z: 8 3.734 1.815 0.485 0.488 0.571 0.429 CB 0.928 Z: 6 2.434 1.646 0.345 0.513 0.800 0.800 CB 0.607 Z: 9 12.550 1.747 0.483 0.872 1.000 0.750 O 1.248 8 residues pruned to eliminate duplicates Z: 7 7.558 1.587 0.186 0.886 1.000 1.000 CB 1.184 7 residues pruned to eliminate duplicates Z: 16 14.565 1.906 0.362 0.809 0.933 0.533 CB 1.186 16 residues pruned to eliminate duplicates Z: 10 8.788 1.978 0.084 0.793 0.889 0.667 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 3.529 1.674 0.968 0.542 0.833 0.667 CB 0.504 Z: 15 13.533 2.008 0.238 0.877 0.929 0.857 CB 1.137 15 residues pruned to eliminate duplicates Z: 6 6.218 1.425 0.730 0.782 1.000 1.000 CB 0.880 Z: 15 12.926 1.648 0.771 0.776 0.786 0.286 CB 1.181 13 residues pruned to eliminate duplicates Z: 7 3.889 1.667 0.085 0.430 0.833 0.333 N 1.133 Z: 8 7.409 1.721 0.404 0.626 0.857 0.714 CB 1.201 9 residues pruned to eliminate duplicates Z: 6 4.267 1.722 0.601 0.751 0.800 0.600 CB 0.692 6 residues pruned to eliminate duplicates Z: 9 12.730 1.794 0.652 0.869 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 10.657 1.749 0.297 0.527 1.000 0.778 N 1.524 6 residues pruned to eliminate duplicates Z: 9 8.398 1.804 0.584 0.669 0.875 0.375 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 5.594 1.641 0.535 0.764 0.857 0.571 CB 0.775 8 residues pruned to eliminate duplicates Z: 18 11.313 1.752 0.708 0.503 0.765 0.706 CB 1.195 13 residues pruned to eliminate duplicates Z: 15 11.617 1.964 0.467 0.556 0.929 0.786 CB 1.099 15 residues pruned to eliminate duplicates Z: 10 18.061 1.842 0.815 0.734 1.000 0.556 N 1.460 10 residues pruned to eliminate duplicates Z: 8 10.176 1.837 0.865 0.810 1.000 0.571 CB 0.857 8 residues pruned to eliminate duplicates Z: 11 8.985 1.511 0.959 0.825 0.900 0.700 CB 0.806 11 residues pruned to eliminate duplicates Z: 7 3.576 1.338 0.639 0.675 0.833 0.667 N 0.680 Z: 18 19.400 1.787 0.707 0.855 0.941 0.706 CB 1.209 18 residues pruned to eliminate duplicates Z: 13 9.166 1.774 0.222 0.828 0.917 0.583 CB 1.003 13 residues pruned to eliminate duplicates Z: 16 5.830 1.708 0.303 0.236 0.933 0.467 CB 0.985 Z: 16 17.709 1.919 0.603 0.848 0.933 0.867 CB 1.181 16 residues pruned to eliminate duplicates Z: 7 8.713 1.883 0.371 0.656 1.000 0.833 CB 1.192 7 residues pruned to eliminate duplicates Z: 9 6.709 1.682 0.321 0.561 0.750 0.375 O 1.341 9 residues pruned to eliminate duplicates Z: 10 6.185 1.463 0.739 0.310 0.889 0.444 O 1.125 Z: 6 4.789 1.665 0.365 0.840 1.000 0.600 CB 0.703 Z: 13 13.722 1.812 0.310 0.894 1.000 0.750 CB 1.197 12 residues pruned to eliminate duplicates Z: 21 8.171 1.631 0.672 0.382 0.700 0.300 N 1.085 21 residues pruned to eliminate duplicates Z: 8 7.554 1.727 0.837 0.813 0.857 0.571 CB 0.800 8 residues pruned to eliminate duplicates Z: 15 16.581 1.792 0.377 0.884 1.000 0.857 O 1.297 15 residues pruned to eliminate duplicates Z: 15 6.731 1.939 0.106 0.307 0.857 0.500 CB 1.212 Z: 8 2.493 1.581 0.732 0.341 0.714 0.429 CB 0.573 Z: 6 3.878 1.621 -0.145 0.675 1.000 0.600 CB 1.066 Z: 14 14.495 1.907 0.525 0.797 0.846 0.692 CB 1.259 14 residues pruned to eliminate duplicates Z: 8 9.456 1.868 0.465 0.893 1.000 0.857 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 2.029 1.408 0.020 0.641 1.000 0.600 CB 0.553 Z: 12 8.404 1.979 0.318 0.510 0.909 0.909 CB 1.058 12 residues pruned to eliminate duplicates Z: 8 3.278 1.508 0.375 0.389 0.714 0.429 CB 0.941 Z: 8 7.923 2.008 0.101 0.861 1.000 1.000 CB 0.996 7 residues pruned to eliminate duplicates Z: 11 7.257 1.606 0.649 0.555 0.900 0.600 CB 0.913 Z: 8 9.870 1.587 0.867 0.821 0.857 0.857 CB 1.112 8 residues pruned to eliminate duplicates Z: 7 3.861 1.674 0.210 0.246 1.000 0.500 CB 1.042 2 residues pruned to eliminate duplicates Z: 6 4.150 1.544 0.935 0.469 0.600 0.400 CB 1.070 Z: 11 5.391 1.864 0.302 0.611 0.700 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 9 7.242 2.047 0.178 0.905 1.000 0.875 CB 0.756 6 residues pruned to eliminate duplicates Z: 7 5.362 1.817 0.043 0.503 0.833 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 8 2.365 1.544 0.501 0.309 0.429 0.286 CB 1.112 Z: 6 2.507 1.576 0.775 0.290 0.600 0.400 N 0.845 Z: 8 6.680 1.776 0.660 0.402 1.000 0.714 CB 0.950 9 residues pruned to eliminate duplicates Z: 8 10.305 2.057 0.543 0.831 0.857 0.714 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 3.023 1.614 0.551 0.525 1.000 0.400 CB 0.527 Z: 13 4.425 1.729 0.160 0.261 0.750 0.500 CB 1.115 13 residues pruned to eliminate duplicates Z: 9 5.881 1.663 0.433 0.873 0.750 0.625 CB 0.847 9 residues pruned to eliminate duplicates Z: 16 15.507 1.848 0.414 0.872 0.933 0.933 CB 1.197 16 residues pruned to eliminate duplicates Z: 28 15.257 1.798 0.518 0.501 0.852 0.593 CB 1.263 36 residues pruned to eliminate duplicates Z: 14 7.394 1.707 0.152 0.920 1.000 0.846 CB 0.734 6 residues pruned to eliminate duplicates Z: 10 7.847 1.932 0.627 0.753 1.000 0.667 CB 0.664 10 residues pruned to eliminate duplicates Z: 9 6.920 1.860 0.187 0.737 0.875 0.875 CB 1.024 9 residues pruned to eliminate duplicates Z: 6 16.257 2.181 0.856 0.867 1.000 1.000 CB 1.313 8 residues pruned to eliminate duplicates Z: 14 11.164 1.559 0.902 0.903 1.000 0.923 CB 0.745 10 residues pruned to eliminate duplicates Z: 6 8.076 1.841 1.078 0.458 0.800 0.800 CB 1.232 Z: 17 12.505 1.972 0.561 0.612 0.812 0.500 CB 1.124 17 residues pruned to eliminate duplicates Z: 22 9.156 1.848 0.554 0.307 0.762 0.476 N 1.132 37 residues pruned to eliminate duplicates Z: 12 12.500 1.763 0.393 0.860 0.909 0.727 CB 1.242 Z: 14 11.818 1.761 0.546 0.573 1.000 0.538 CB 1.123 9 residues pruned to eliminate duplicates 6 1.708 1.373 0.043 0.359 0.800 0.400 CB 0.777 ? Z: 6 4.432 1.500 0.455 0.457 1.000 1.000 N 0.949 Z: 10 4.531 1.864 0.237 0.387 0.889 0.222 CB 0.831 10 residues pruned to eliminate duplicates Z: 18 18.223 1.787 0.408 0.852 1.000 0.765 CB 1.299 19 residues pruned to eliminate duplicates Z: 6 2.394 1.820 0.337 0.440 0.600 0.600 CB 0.780 Z: 6 2.772 1.287 0.341 0.791 1.000 0.800 CB 0.556 Z: 14 9.801 1.613 0.575 0.820 0.846 0.615 CB 0.957 10 residues pruned to eliminate duplicates Z: 14 9.784 1.795 0.154 0.805 1.000 0.692 CB 1.004 13 residues pruned to eliminate duplicates Z: 21 10.376 1.760 0.454 0.472 0.800 0.600 CB 1.166 21 residues pruned to eliminate duplicates Z: 8 4.733 1.645 0.699 0.454 0.714 0.429 CB 0.939 Z: 14 12.684 1.785 0.713 0.871 0.923 0.615 CB 0.909 14 residues pruned to eliminate duplicates Z: 6 2.820 1.390 0.166 0.526 1.000 0.400 CB 0.759 Z: 9 12.806 1.809 0.503 0.873 1.000 0.500 O 1.212 9 residues pruned to eliminate duplicates Z: 9 3.151 1.759 0.563 0.300 0.625 0.500 CB 0.810 Z: 6 4.998 1.844 0.103 0.844 1.000 0.800 CB 0.817 5 residues pruned to eliminate duplicates Z: 10 4.927 1.643 0.567 0.424 0.889 0.556 CB 0.776 6 1.410 1.415 0.062 0.175 0.600 0.600 CB 1.036 ? Z: 17 7.606 1.635 0.537 0.497 0.812 0.375 CB 0.935 17 residues pruned to eliminate duplicates Z: 14 9.800 1.797 0.186 0.863 0.923 0.692 CB 1.014 14 residues pruned to eliminate duplicates Z: 9 2.574 1.468 0.599 0.301 0.875 0.375 CB 0.554 Z: 10 5.748 1.644 0.328 0.691 0.778 0.222 CB 0.947 10 residues pruned to eliminate duplicates Z: 7 3.911 1.516 0.612 0.442 0.667 0.333 N 1.040 Z: 6 4.361 1.422 1.074 0.638 0.600 0.400 N 0.969 4 residues pruned to eliminate duplicates 6 1.043 1.110 0.294 0.396 0.600 0.600 CB 0.604 ? 7 1.940 1.026 0.627 0.428 0.833 0.500 N 0.614 ? Z: 12 5.137 1.679 0.572 0.385 0.636 0.455 CB 1.042 21 residues pruned to eliminate duplicates Z: 9 3.830 1.710 0.153 0.371 0.750 0.625 CB 1.051 Using tripeptides from previous cycle as seeds Z: 12 8.787 1.794 0.673 0.354 0.909 0.727 CB 1.137 30 residues pruned to eliminate duplicates Z: 14 14.041 1.750 0.621 0.783 1.000 0.692 CB 1.070 Z: 13 12.628 1.642 0.683 0.740 1.000 0.667 CB 1.064 13 residues pruned to eliminate duplicates Z: 10 6.607 1.883 0.022 0.530 0.889 0.444 CB 1.250 10 residues pruned to eliminate duplicates Z: 6 3.327 1.893 -0.325 0.678 0.800 0.800 N 1.235 6 residues pruned to eliminate duplicates Z: 10 4.184 1.782 -0.182 0.620 0.667 0.333 O 1.282 10 residues pruned to eliminate duplicates Z: 9 4.854 1.788 -0.223 0.543 0.875 0.625 O 1.354 9 residues pruned to eliminate duplicates Z: 10 7.474 1.878 0.082 0.713 0.778 0.667 CB 1.300 10 residues pruned to eliminate duplicates Z: 12 9.379 1.743 0.397 0.630 0.818 0.364 CB 1.256 12 residues pruned to eliminate duplicates Z: 16 10.294 1.751 0.378 0.697 0.933 0.600 CB 0.986 16 residues pruned to eliminate duplicates Z: 14 14.222 1.791 0.544 0.760 1.000 0.615 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 3.702 1.530 0.501 0.438 1.000 0.800 O 0.769 12 residues pruned to eliminate duplicates Z: 7 10.769 2.011 0.573 0.618 0.833 0.833 CB 1.491 7 residues pruned to eliminate duplicates Z: 6 3.663 1.585 0.332 0.508 0.600 0.400 CB 1.282 4 residues pruned to eliminate duplicates Z: 8 8.152 1.852 0.597 0.594 0.857 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 17 5.791 1.770 -0.021 0.355 0.938 0.562 CB 1.042 17 residues pruned to eliminate duplicates Z: 15 7.482 1.819 0.377 0.481 1.000 0.571 CB 0.814 14 residues pruned to eliminate duplicates Z: 7 8.574 1.698 0.631 0.687 1.000 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 14 6.372 1.914 0.172 0.524 0.846 0.692 CB 0.909 14 residues pruned to eliminate duplicates Z: 15 5.612 1.811 0.092 0.462 0.857 0.571 CB 0.921 15 residues pruned to eliminate duplicates Z: 13 6.805 1.939 0.196 0.479 0.917 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 8 4.770 1.805 0.161 0.560 0.857 0.571 CB 0.947 8 residues pruned to eliminate duplicates Z: 14 6.485 1.818 0.170 0.480 0.846 0.538 CB 1.020 14 residues pruned to eliminate duplicates Z: 14 6.616 1.808 0.393 0.521 0.769 0.462 CB 0.927 13 residues pruned to eliminate duplicates Z: 7 3.127 1.338 0.364 0.518 0.833 0.667 CB 0.824 Z: 6 2.509 1.399 0.358 0.428 0.600 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 7 2.751 1.386 0.253 0.225 0.833 0.167 CA 1.070 Z: 10 8.310 1.835 0.442 0.611 0.889 0.444 CB 1.060 10 residues pruned to eliminate duplicates Z: 9 10.197 1.937 0.276 0.617 0.875 0.750 CB 1.493 9 residues pruned to eliminate duplicates Z: 9 13.792 1.976 0.601 0.575 1.000 0.625 CB 1.434 7 residues pruned to eliminate duplicates Z: 8 9.045 1.700 0.910 0.696 0.714 0.571 N 1.232 8 residues pruned to eliminate duplicates Z: 12 8.363 1.667 0.788 0.378 0.727 0.545 N 1.324 12 residues pruned to eliminate duplicates Z: 10 6.637 1.796 0.617 0.513 0.667 0.556 N 1.127 10 residues pruned to eliminate duplicates 8 1.969 1.652 0.295 0.256 0.571 0.143 CB 0.805 ? Z: 13 4.479 1.632 0.666 0.266 0.583 0.333 CB 1.063 13 residues pruned to eliminate duplicates Z: 7 2.199 1.583 0.204 0.242 0.667 0.333 CB 0.952 Z: 9 6.488 1.796 0.341 0.675 0.750 0.500 CB 1.081 12 residues pruned to eliminate duplicates Z: 8 6.029 1.966 0.199 0.649 0.857 0.857 CB 0.982 8 residues pruned to eliminate duplicates Z: 12 13.101 1.945 0.739 0.712 0.909 0.727 CB 1.059 12 residues pruned to eliminate duplicates Z: 9 5.855 1.858 0.491 0.462 0.750 0.375 CB 1.036 9 residues pruned to eliminate duplicates Z: 6 11.826 2.218 0.579 0.662 0.800 0.600 CB 1.625 6 residues pruned to eliminate duplicates Z: 14 10.063 1.944 0.464 0.679 0.769 0.308 CB 1.081 14 residues pruned to eliminate duplicates Z: 12 10.186 1.973 0.701 0.584 0.818 0.364 CB 1.031 12 residues pruned to eliminate duplicates Z: 8 7.663 1.793 0.993 0.761 0.714 0.571 CB 0.899 7 residues pruned to eliminate duplicates Z: 10 11.238 1.938 0.548 0.772 1.000 0.889 CB 0.982 10 residues pruned to eliminate duplicates Z: 11 11.169 1.896 0.917 0.729 0.900 0.500 CB 0.879 11 residues pruned to eliminate duplicates Z: 17 12.864 1.780 0.373 0.777 0.875 0.562 CB 1.178 17 residues pruned to eliminate duplicates Z: 15 17.894 2.039 0.338 0.798 0.929 0.786 CB 1.454 14 residues pruned to eliminate duplicates Z: 16 18.880 1.883 0.484 0.816 0.933 0.800 CB 1.420 16 residues pruned to eliminate duplicates Z: 12 14.910 2.008 0.515 0.880 0.909 0.909 CB 1.177 12 residues pruned to eliminate duplicates Z: 19 11.550 1.890 0.449 0.559 0.778 0.500 CB 1.207 19 residues pruned to eliminate duplicates Z: 19 12.053 1.933 0.457 0.632 0.778 0.611 CB 1.146 17 residues pruned to eliminate duplicates Z: 15 15.873 1.812 0.281 0.904 1.000 0.929 CB 1.301 15 residues pruned to eliminate duplicates Z: 14 15.933 1.944 0.615 0.695 0.923 0.846 CB 1.276 13 residues pruned to eliminate duplicates Z: 17 13.967 1.856 0.450 0.764 0.812 0.688 CB 1.263 17 residues pruned to eliminate duplicates Z: 20 13.533 1.894 0.366 0.612 0.895 0.632 CB 1.206 20 residues pruned to eliminate duplicates Z: 16 15.108 1.958 0.480 0.757 0.800 0.667 N 1.338 16 residues pruned to eliminate duplicates Z: 18 16.766 1.938 0.579 0.666 0.882 0.471 CB 1.291 20 residues pruned to eliminate duplicates Z: 13 15.382 1.872 0.762 0.884 0.917 0.833 CB 1.061 13 residues pruned to eliminate duplicates Z: 13 15.920 1.845 0.675 0.805 0.917 0.833 CB 1.243 13 residues pruned to eliminate duplicates Z: 7 15.517 1.835 1.225 0.668 1.000 0.833 CB 1.328 5 residues pruned to eliminate duplicates Z: 8 7.749 1.734 1.006 0.835 0.857 0.857 CB 0.736 8 residues pruned to eliminate duplicates Z: 9 10.591 1.880 0.586 0.642 1.000 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 6 10.718 1.899 0.635 0.666 1.000 0.800 CB 1.325 6 residues pruned to eliminate duplicates Z: 9 11.447 1.622 0.927 0.677 1.000 0.750 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 11.653 1.743 0.665 0.829 1.000 0.750 CB 1.068 9 residues pruned to eliminate duplicates Z: 10 10.526 1.728 0.467 0.783 0.889 0.778 CB 1.214 9 residues pruned to eliminate duplicates Z: 12 10.077 1.666 0.563 0.785 0.909 0.727 CB 0.999 12 residues pruned to eliminate duplicates Z: 11 10.174 1.833 0.194 0.901 1.000 1.000 CB 1.050 11 residues pruned to eliminate duplicates Z: 11 13.725 1.860 0.642 0.923 1.000 0.900 CB 0.999 11 residues pruned to eliminate duplicates Z: 11 14.356 1.893 0.543 0.850 1.000 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 14 13.327 1.829 0.509 0.854 0.923 0.692 CB 1.072 14 residues pruned to eliminate duplicates Z: 11 11.154 1.822 0.498 0.800 0.900 0.800 CB 1.105 11 residues pruned to eliminate duplicates Z: 14 9.327 1.637 0.360 0.683 0.923 0.692 CB 1.064 14 residues pruned to eliminate duplicates Z: 13 14.452 1.861 0.305 0.903 1.000 0.917 CB 1.224 13 residues pruned to eliminate duplicates Z: 13 10.728 1.859 0.162 0.801 0.917 0.750 CB 1.202 13 residues pruned to eliminate duplicates Z: 12 11.242 1.867 0.240 0.809 0.909 0.909 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 14.217 1.869 0.379 0.901 1.000 0.583 CB 1.137 14 residues pruned to eliminate duplicates Z: 8 6.567 1.507 0.462 0.733 0.857 0.714 N 1.066 7 residues pruned to eliminate duplicates Z: 6 5.178 1.577 0.560 0.705 1.000 0.800 CB 0.781 6 residues pruned to eliminate duplicates Z: 9 6.268 1.607 0.810 0.594 0.750 0.375 CB 0.929 9 residues pruned to eliminate duplicates Z: 13 8.396 1.622 0.709 0.577 0.750 0.333 CB 1.083 7 residues pruned to eliminate duplicates Z: 20 18.907 1.761 0.449 0.822 1.000 0.737 CB 1.285 18 residues pruned to eliminate duplicates Z: 14 16.853 1.867 0.592 0.851 1.000 0.923 CB 1.164 14 residues pruned to eliminate duplicates Z: 12 13.717 1.897 0.455 0.678 0.909 0.636 N 1.399 12 residues pruned to eliminate duplicates Z: 13 11.354 1.870 0.450 0.773 0.833 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 13 11.599 1.924 0.400 0.699 0.750 0.417 CB 1.381 13 residues pruned to eliminate duplicates Z: 12 14.517 1.994 0.595 0.641 0.909 0.545 N 1.327 12 residues pruned to eliminate duplicates Z: 10 16.356 2.006 0.797 0.694 0.889 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 17 18.395 1.896 0.461 0.830 0.938 0.500 CB 1.332 17 residues pruned to eliminate duplicates Z: 20 20.553 1.799 0.514 0.780 0.947 0.737 CB 1.428 20 residues pruned to eliminate duplicates Z: 17 14.262 1.879 0.498 0.702 0.812 0.562 CB 1.298 17 residues pruned to eliminate duplicates Z: 17 15.360 1.828 0.409 0.778 0.938 0.812 CB 1.244 15 residues pruned to eliminate duplicates Z: 16 18.525 1.872 0.365 0.894 0.933 0.867 CB 1.438 16 residues pruned to eliminate duplicates Z: 16 14.910 1.915 0.360 0.692 0.867 0.333 CB 1.431 16 residues pruned to eliminate duplicates Z: 15 9.503 1.755 0.679 0.570 0.857 0.357 CB 0.940 15 residues pruned to eliminate duplicates Z: 16 8.434 1.735 0.471 0.532 0.800 0.467 CB 1.034 16 residues pruned to eliminate duplicates Z: 7 6.256 1.743 0.255 0.583 0.833 0.500 CB 1.294 7 residues pruned to eliminate duplicates Z: 9 23.635 2.134 0.808 0.897 1.000 0.750 CB 1.551 14 residues pruned to eliminate duplicates Z: 9 17.492 2.164 0.445 0.885 0.875 0.625 CB 1.632 9 residues pruned to eliminate duplicates Z: 12 19.518 2.079 0.530 0.848 1.000 0.727 CB 1.372 12 residues pruned to eliminate duplicates Z: 12 17.790 2.101 0.460 0.839 1.000 0.727 CB 1.306 12 residues pruned to eliminate duplicates Z: 12 18.791 2.165 0.365 0.900 1.000 1.000 CB 1.369 12 residues pruned to eliminate duplicates Z: 16 19.470 1.981 0.594 0.789 0.933 0.733 CB 1.324 16 residues pruned to eliminate duplicates Z: 19 16.445 1.871 0.415 0.631 1.000 0.667 CB 1.295 19 residues pruned to eliminate duplicates Z: 16 23.619 1.998 0.687 0.853 1.000 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 18 10.552 1.746 0.666 0.432 0.882 0.471 CB 1.069 13 residues pruned to eliminate duplicates Z: 18 18.417 1.771 0.655 0.895 0.941 0.765 CB 1.160 18 residues pruned to eliminate duplicates Z: 19 20.003 1.891 0.679 0.664 0.944 0.667 CB 1.351 19 residues pruned to eliminate duplicates Z: 13 9.359 1.951 0.370 0.559 0.917 0.583 CB 1.041 13 residues pruned to eliminate duplicates Z: 20 21.120 1.871 0.666 0.651 1.000 0.632 CB 1.351 20 residues pruned to eliminate duplicates Z: 12 6.626 1.841 0.177 0.541 0.636 0.545 CB 1.391 12 residues pruned to eliminate duplicates Z: 9 6.546 1.781 0.313 0.622 0.750 0.750 O 1.176 9 residues pruned to eliminate duplicates Z: 15 9.608 1.638 0.386 0.590 0.786 0.643 O 1.320 15 residues pruned to eliminate duplicates Z: 8 7.793 1.938 0.349 0.536 0.857 0.714 O 1.269 8 residues pruned to eliminate duplicates Z: 8 8.556 1.884 0.233 0.570 1.000 0.571 O 1.302 8 residues pruned to eliminate duplicates Z: 12 9.213 1.625 0.446 0.477 1.000 0.545 CB 1.210 10 residues pruned to eliminate duplicates Z: 10 11.596 2.133 0.474 0.817 1.000 0.778 CB 0.933 10 residues pruned to eliminate duplicates Z: 14 9.138 1.891 0.197 0.532 1.000 0.538 CB 1.086 14 residues pruned to eliminate duplicates Z: 10 11.599 2.077 0.275 0.769 0.889 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 10 11.092 2.076 0.146 0.676 0.889 0.444 CB 1.487 10 residues pruned to eliminate duplicates Z: 9 10.557 2.086 0.295 0.661 0.875 0.500 CB 1.360 9 residues pruned to eliminate duplicates Z: 10 7.687 2.007 0.155 0.565 0.889 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 12.209 2.040 0.293 0.806 0.909 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 9 9.374 2.153 0.415 0.845 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 12 12.624 1.988 0.343 0.787 0.909 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 8.571 1.946 0.328 0.693 0.769 0.462 CB 1.002 14 residues pruned to eliminate duplicates Z: 9 3.082 1.208 1.072 0.232 0.625 0.000 N 0.952 Z: 24 19.330 1.861 0.602 0.808 0.957 0.609 CB 1.080 37 residues pruned to eliminate duplicates Z: 12 15.041 1.711 0.743 0.767 0.909 0.545 CB 1.319 12 residues pruned to eliminate duplicates Z: 16 15.982 1.961 0.698 0.722 0.867 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 28 13.781 1.883 0.286 0.630 0.926 0.593 CB 1.047 28 residues pruned to eliminate duplicates Z: 18 11.477 1.807 0.457 0.589 0.824 0.647 CB 1.179 18 residues pruned to eliminate duplicates Z: 14 6.744 1.707 0.126 0.547 0.769 0.385 CB 1.208 14 residues pruned to eliminate duplicates Z: 9 8.043 1.954 0.513 0.622 0.875 0.625 CB 0.980 9 residues pruned to eliminate duplicates Z: 15 12.236 1.855 0.541 0.570 0.929 0.714 CB 1.152 15 residues pruned to eliminate duplicates Z: 12 9.374 1.787 0.519 0.574 0.818 0.636 CB 1.185 12 residues pruned to eliminate duplicates Z: 24 13.518 1.838 0.591 0.589 0.783 0.391 CB 1.131 24 residues pruned to eliminate duplicates Z: 14 7.869 1.841 0.514 0.475 0.692 0.462 CB 1.160 14 residues pruned to eliminate duplicates Z: 14 10.869 1.910 0.453 0.629 0.846 0.846 CB 1.137 14 residues pruned to eliminate duplicates Z: 13 10.372 1.938 0.505 0.516 0.917 0.667 CB 1.102 13 residues pruned to eliminate duplicates Z: 14 9.512 1.761 0.586 0.452 0.769 0.462 CB 1.290 14 residues pruned to eliminate duplicates Z: 15 11.792 1.769 0.531 0.505 0.857 0.786 CB 1.351 15 residues pruned to eliminate duplicates Z: 15 11.721 1.879 0.375 0.543 0.857 0.643 CB 1.355 15 residues pruned to eliminate duplicates Z: 14 13.320 1.944 0.523 0.538 0.923 0.769 CB 1.303 17 residues pruned to eliminate duplicates Z: 6 5.394 1.461 0.704 0.559 0.800 0.400 O 1.144 Z: 8 7.611 1.625 0.432 0.521 1.000 0.857 O 1.211 6 residues pruned to eliminate duplicates Z: 7 9.294 1.817 0.166 0.808 1.000 1.000 CB 1.370 6 residues pruned to eliminate duplicates Z: 7 8.488 1.635 0.311 0.754 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 8 11.764 1.805 0.784 0.680 1.000 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 19 16.980 2.077 0.149 0.767 0.944 0.611 CB 1.401 18 residues pruned to eliminate duplicates Z: 19 18.398 1.956 0.164 0.892 1.000 0.833 CB 1.369 18 residues pruned to eliminate duplicates Z: 17 20.336 2.137 0.270 0.867 0.938 0.688 CB 1.461 17 residues pruned to eliminate duplicates Z: 17 20.365 2.189 0.345 0.851 0.938 0.750 CB 1.365 17 residues pruned to eliminate duplicates Z: 18 22.206 2.183 0.477 0.836 0.824 0.765 CB 1.518 18 residues pruned to eliminate duplicates Z: 18 23.998 2.150 0.526 0.870 0.941 0.882 CB 1.376 20 residues pruned to eliminate duplicates Z: 18 21.343 2.070 0.550 0.810 0.941 0.765 CB 1.308 18 residues pruned to eliminate duplicates Z: 17 23.457 2.149 0.413 0.934 1.000 0.938 CB 1.346 17 residues pruned to eliminate duplicates Z: 19 27.153 2.071 0.537 0.863 0.944 0.778 CB 1.562 18 residues pruned to eliminate duplicates Z: 11 16.155 2.007 0.334 0.839 0.900 0.900 CB 1.583 11 residues pruned to eliminate duplicates Z: 19 19.719 2.098 0.471 0.773 0.833 0.833 CB 1.420 19 residues pruned to eliminate duplicates Z: 17 24.933 2.210 0.731 0.849 0.875 0.750 CB 1.381 17 residues pruned to eliminate duplicates Z: 18 27.014 2.110 0.690 0.816 0.941 0.765 CB 1.484 18 residues pruned to eliminate duplicates Z: 20 22.417 2.080 0.603 0.804 0.895 0.737 CB 1.322 20 residues pruned to eliminate duplicates Z: 6 2.643 1.546 -0.077 0.408 0.800 0.400 N 1.139 4 residues pruned to eliminate duplicates Z: 19 29.518 2.015 0.717 0.892 1.000 0.722 CB 1.445 21 residues pruned to eliminate duplicates Z: 11 11.170 1.787 0.472 0.855 1.000 0.900 CB 0.991 11 residues pruned to eliminate duplicates Z: 13 6.413 1.420 0.560 0.541 0.917 0.583 CB 0.876 10 residues pruned to eliminate duplicates Z: 10 10.044 1.773 0.522 0.848 1.000 1.000 CB 0.921 10 residues pruned to eliminate duplicates Z: 8 11.153 1.885 0.531 0.861 0.857 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 8 9.763 1.976 0.398 0.733 0.857 0.429 CB 1.264 8 residues pruned to eliminate duplicates Z: 15 8.163 1.659 0.529 0.452 0.714 0.357 CB 1.264 15 residues pruned to eliminate duplicates Z: 11 9.518 1.854 0.318 0.768 0.900 0.600 CB 1.079 11 residues pruned to eliminate duplicates Z: 10 10.463 1.744 0.405 0.835 1.000 0.778 CB 1.066 10 residues pruned to eliminate duplicates Z: 13 9.245 1.673 0.447 0.745 1.000 0.583 CB 0.885 13 residues pruned to eliminate duplicates Z: 12 11.341 1.822 0.393 0.826 1.000 0.818 CB 1.016 12 residues pruned to eliminate duplicates Z: 10 11.326 2.088 0.511 0.322 1.000 0.667 CB 1.455 13 residues pruned to eliminate duplicates Z: 9 8.498 1.692 0.865 0.531 0.750 0.750 CB 1.231 9 residues pruned to eliminate duplicates Z: 8 10.880 2.269 0.632 0.435 0.857 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 12 9.319 2.065 0.523 0.325 0.909 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 14 13.224 1.997 0.667 0.320 0.846 0.615 CB 1.588 19 residues pruned to eliminate duplicates Z: 11 14.184 1.992 0.923 0.507 0.900 0.600 CB 1.292 11 residues pruned to eliminate duplicates Z: 14 13.846 2.053 0.674 0.491 0.846 0.615 CB 1.333 14 residues pruned to eliminate duplicates Z: 13 13.207 1.884 0.704 0.442 0.917 0.667 CB 1.375 13 residues pruned to eliminate duplicates Z: 20 24.237 2.091 0.671 0.737 1.000 0.947 CB 1.286 22 residues pruned to eliminate duplicates Z: 15 17.289 1.800 0.781 0.750 1.000 0.714 CB 1.154 15 residues pruned to eliminate duplicates Z: 17 19.452 2.079 0.689 0.515 0.938 0.562 CB 1.455 17 residues pruned to eliminate duplicates Z: 19 14.898 1.981 0.485 0.518 0.889 0.611 CB 1.319 19 residues pruned to eliminate duplicates Z: 10 12.086 1.921 0.650 0.657 0.889 0.556 CB 1.236 9 residues pruned to eliminate duplicates Z: 10 13.746 1.944 0.732 0.912 0.889 0.667 CB 1.084 10 residues pruned to eliminate duplicates Z: 13 13.369 1.905 0.608 0.879 0.917 0.750 CB 0.996 13 residues pruned to eliminate duplicates Z: 19 16.208 2.074 0.549 0.715 0.833 0.611 CB 1.175 19 residues pruned to eliminate duplicates Z: 9 11.282 2.034 0.431 0.778 1.000 1.000 CB 1.072 9 residues pruned to eliminate duplicates Z: 15 18.932 1.795 0.656 0.863 0.929 0.643 CB 1.344 15 residues pruned to eliminate duplicates Z: 10 14.592 2.042 0.682 0.795 0.889 0.778 CB 1.231 10 residues pruned to eliminate duplicates Z: 6 10.794 1.694 0.541 0.774 1.000 0.800 N 1.451 Z: 6 8.256 1.600 0.268 0.817 1.000 0.800 O 1.382 6 residues pruned to eliminate duplicates Z: 10 8.954 1.889 0.506 0.272 1.000 0.444 CB 1.358 21 residues pruned to eliminate duplicates Z: 6 5.020 1.596 0.249 0.403 1.000 0.800 N 1.247 6 residues pruned to eliminate duplicates Z: 13 6.375 1.813 0.234 0.287 0.833 0.583 CB 1.254 13 residues pruned to eliminate duplicates Z: 14 11.133 1.956 0.101 0.450 1.000 0.769 CB 1.509 14 residues pruned to eliminate duplicates Z: 12 6.666 1.830 0.191 0.298 0.818 0.364 CB 1.413 11 residues pruned to eliminate duplicates Z: 9 7.839 1.668 0.313 0.702 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 26 8.944 1.694 0.243 0.323 0.880 0.480 CB 1.173 24 residues pruned to eliminate duplicates Z: 8 6.025 1.630 0.549 0.358 0.857 0.429 N 1.226 8 residues pruned to eliminate duplicates Z: 9 4.376 1.711 0.172 0.404 0.750 0.250 CB 1.138 9 residues pruned to eliminate duplicates Z: 17 15.383 1.926 0.518 0.666 0.938 0.500 CB 1.203 17 residues pruned to eliminate duplicates Z: 16 10.166 1.849 0.373 0.518 0.867 0.533 CB 1.171 16 residues pruned to eliminate duplicates Z: 19 14.864 1.913 0.294 0.654 1.000 0.556 CB 1.226 19 residues pruned to eliminate duplicates Z: 18 18.938 1.943 0.603 0.642 1.000 0.647 CB 1.292 18 residues pruned to eliminate duplicates Z: 16 16.813 2.008 0.469 0.740 0.867 0.800 CB 1.369 16 residues pruned to eliminate duplicates Z: 20 13.771 1.954 0.604 0.625 0.789 0.474 CB 1.135 20 residues pruned to eliminate duplicates Z: 18 14.319 2.042 0.595 0.535 0.824 0.412 CB 1.250 18 residues pruned to eliminate duplicates Z: 22 10.891 1.747 0.575 0.495 0.857 0.333 CB 1.013 22 residues pruned to eliminate duplicates Z: 11 17.093 2.095 0.602 0.781 1.000 0.700 CB 1.258 11 residues pruned to eliminate duplicates Z: 30 17.463 2.013 0.500 0.513 0.862 0.517 CB 1.230 21 residues pruned to eliminate duplicates Z: 13 16.819 2.046 0.586 0.904 1.000 0.750 CB 1.066 13 residues pruned to eliminate duplicates Z: 20 12.584 1.846 0.451 0.619 0.895 0.579 CB 1.077 20 residues pruned to eliminate duplicates Z: 32 19.548 1.982 0.439 0.567 0.935 0.484 CB 1.233 30 residues pruned to eliminate duplicates Z: 21 16.780 1.823 0.586 0.736 0.900 0.650 CB 1.166 21 residues pruned to eliminate duplicates Z: 32 18.029 2.005 0.560 0.514 0.806 0.419 CB 1.266 32 residues pruned to eliminate duplicates Z: 16 10.193 1.967 0.373 0.381 0.867 0.333 CB 1.276 16 residues pruned to eliminate duplicates Z: 13 9.688 1.993 0.407 0.422 0.917 0.250 CB 1.180 13 residues pruned to eliminate duplicates Z: 13 10.623 1.953 0.566 0.491 0.833 0.333 CB 1.214 13 residues pruned to eliminate duplicates Z: 12 10.126 2.089 0.333 0.369 0.909 0.364 CB 1.387 12 residues pruned to eliminate duplicates Z: 29 20.170 2.007 0.521 0.601 0.893 0.500 CB 1.271 33 residues pruned to eliminate duplicates Z: 14 8.779 1.796 0.287 0.682 0.923 0.538 CB 0.966 14 residues pruned to eliminate duplicates Z: 23 13.039 1.979 0.197 0.496 0.864 0.455 CB 1.364 24 residues pruned to eliminate duplicates Z: 12 12.253 1.810 0.483 0.840 0.909 0.818 CB 1.130 12 residues pruned to eliminate duplicates Z: 23 13.661 1.905 0.375 0.480 0.909 0.409 CB 1.248 23 residues pruned to eliminate duplicates Z: 9 11.469 1.933 0.345 0.863 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 11 9.895 1.878 0.402 0.685 0.700 0.400 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 9.774 1.855 0.333 0.693 0.800 0.300 CB 1.310 11 residues pruned to eliminate duplicates Z: 33 15.169 1.946 0.416 0.488 0.844 0.469 CB 1.167 33 residues pruned to eliminate duplicates Z: 24 9.092 1.839 0.332 0.394 0.696 0.304 CB 1.244 32 residues pruned to eliminate duplicates Z: 38 18.876 1.897 0.572 0.579 0.865 0.405 CB 1.115 38 residues pruned to eliminate duplicates Z: 12 9.917 1.833 0.506 0.708 0.818 0.455 CB 1.096 13 residues pruned to eliminate duplicates 371 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 15 D: 15 E: 7 F: 7 G: 10 H: 17 I: 16 J: 9 K: 14 L: 12 M: 21 N: 21 O: 21 P: 31 Q: 9 R: 18 S: 13 T: 21 U: 6 V: 73 CC for partial structure against native data = 24.05 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.771, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.780, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.788, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.788, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.789, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2903 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 507 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.570 2.081 0.452 0.382 0.875 0.500 N 1.299 B: 18 13.927 1.972 0.067 0.881 0.941 0.824 CB 1.235 C: 9 15.843 1.856 0.860 0.731 1.000 0.625 CB 1.319 D: 6 5.248 2.045 0.320 0.847 1.000 1.000 CB 0.645 E: 12 9.974 1.923 0.411 0.789 0.818 0.727 CB 1.050 F: 12 12.361 1.974 0.310 0.786 0.909 0.545 CB 1.233 12 residues pruned to eliminate duplicates G: 13 18.770 1.987 0.574 0.907 1.000 0.750 CB 1.232 H: 16 20.171 1.968 0.543 0.902 1.000 0.867 CB 1.223 I: 16 16.811 1.939 0.453 0.870 1.000 0.933 CB 1.124 J: 16 15.990 1.885 0.302 0.875 1.000 0.867 CB 1.224 16 residues pruned to eliminate duplicates K: 14 13.514 1.846 0.231 0.869 0.923 0.846 CB 1.305 14 residues pruned to eliminate duplicates L: 16 13.508 1.689 0.445 0.850 0.933 0.600 CB 1.134 M: 16 15.738 1.914 0.706 0.879 0.933 0.600 CB 0.967 16 residues pruned to eliminate duplicates N: 11 5.872 1.795 0.580 0.413 0.600 0.400 N 1.195 O: 13 12.734 1.714 0.192 0.836 1.000 0.833 O 1.347 P: 13 17.072 1.959 0.399 0.868 1.000 0.667 CB 1.314 Q: 18 23.552 2.011 0.415 0.914 1.000 0.882 CB 1.420 18 residues pruned to eliminate duplicates R: 18 19.272 1.967 0.513 0.878 0.941 0.882 CB 1.211 19 residues pruned to eliminate duplicates S: 14 17.175 1.837 0.507 0.895 1.000 0.923 CB 1.234 13 residues pruned to eliminate duplicates T: 9 11.396 2.031 0.691 0.882 1.000 0.750 CB 0.848 U: 22 9.237 1.880 0.391 0.357 0.810 0.571 CB 1.110 V: 15 18.725 1.999 0.281 0.885 1.000 0.857 CB 1.410 W: 14 9.166 1.909 0.093 0.842 0.923 0.692 CB 0.984 14 residues pruned to eliminate duplicates X: 6 7.451 1.845 0.198 0.717 1.000 0.800 CB 1.238 Y: 13 16.803 1.774 0.408 0.828 1.000 0.833 CB 1.462 13 residues pruned to eliminate duplicates Z: 12 12.833 1.969 0.383 0.833 0.909 0.909 CB 1.172 12 residues pruned to eliminate duplicates Z: 6 4.402 1.524 0.523 0.712 0.600 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 12 8.359 1.757 0.129 0.838 0.909 0.727 CB 1.045 Z: 16 23.230 1.992 0.632 0.895 1.000 0.933 CB 1.322 15 residues pruned to eliminate duplicates Z: 19 18.103 1.968 0.433 0.855 0.944 0.722 CB 1.183 18 residues pruned to eliminate duplicates Z: 7 5.729 1.808 0.006 0.677 0.833 0.667 N 1.310 Z: 15 23.687 1.996 0.741 0.866 0.929 0.643 CB 1.437 16 residues pruned to eliminate duplicates Z: 6 7.013 1.895 0.372 0.739 0.800 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 9 18.141 2.113 0.413 0.892 1.000 1.000 CB 1.544 9 residues pruned to eliminate duplicates Z: 12 17.247 2.039 0.476 0.907 0.909 0.909 CB 1.350 12 residues pruned to eliminate duplicates Z: 7 10.344 2.136 0.253 0.761 1.000 0.667 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 5.483 1.876 0.122 0.386 1.000 0.667 CB 1.201 Z: 15 13.792 1.697 0.357 0.887 1.000 0.929 CB 1.154 12 residues pruned to eliminate duplicates Z: 17 15.470 1.665 0.439 0.895 1.000 0.750 CB 1.158 16 residues pruned to eliminate duplicates Z: 8 11.762 1.971 0.368 0.722 0.857 0.857 O 1.574 8 residues pruned to eliminate duplicates Z: 7 18.638 1.888 1.152 0.863 1.000 0.833 CB 1.374 Z: 13 10.386 2.046 0.486 0.459 0.833 0.667 CB 1.235 Z: 15 14.306 1.935 0.761 0.863 0.857 0.571 CB 0.960 15 residues pruned to eliminate duplicates Z: 6 6.887 2.052 0.624 0.362 0.800 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 6 8.679 1.849 0.610 0.822 1.000 0.800 CB 0.987 Z: 18 19.241 1.960 0.435 0.905 0.941 0.824 CB 1.254 18 residues pruned to eliminate duplicates Z: 12 14.711 2.107 0.013 0.921 1.000 0.818 CB 1.463 12 residues pruned to eliminate duplicates Z: 7 12.444 2.000 0.444 0.853 1.000 0.833 CB 1.300 7 residues pruned to eliminate duplicates Z: 16 15.735 1.952 0.520 0.804 1.000 0.867 CB 1.050 16 residues pruned to eliminate duplicates Z: 18 15.487 1.847 0.690 0.770 0.882 0.588 CB 1.075 18 residues pruned to eliminate duplicates Z: 13 11.217 1.583 0.479 0.831 0.917 0.583 CB 1.134 Z: 13 16.991 1.891 0.440 0.861 1.000 0.917 CB 1.324 12 residues pruned to eliminate duplicates Z: 7 5.062 1.552 0.529 0.885 1.000 1.000 CB 0.629 Z: 14 10.217 1.978 0.528 0.476 0.769 0.538 CB 1.249 13 residues pruned to eliminate duplicates Z: 10 13.886 1.712 0.636 0.732 1.000 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 11 10.607 1.885 0.480 0.608 0.800 0.600 CB 1.356 9 residues pruned to eliminate duplicates Z: 18 19.399 1.993 0.435 0.884 0.941 0.882 CB 1.263 18 residues pruned to eliminate duplicates Z: 12 8.709 1.670 0.410 0.755 0.909 0.545 CB 0.977 12 residues pruned to eliminate duplicates Z: 18 13.479 1.813 0.557 0.771 0.882 0.588 CB 1.032 18 residues pruned to eliminate duplicates Z: 15 7.401 1.805 0.587 0.415 0.857 0.500 CB 0.881 6 1.850 1.131 0.278 0.605 1.000 0.600 CB 0.518 ? Z: 12 13.752 1.790 0.441 0.851 1.000 0.818 CB 1.190 14 residues pruned to eliminate duplicates Z: 16 8.500 1.565 0.282 0.906 0.933 0.867 CB 0.834 Z: 6 4.586 1.615 0.317 0.752 0.800 0.600 N 0.963 Z: 10 8.881 1.626 0.489 0.711 0.778 0.444 N 1.298 10 residues pruned to eliminate duplicates Z: 7 9.416 2.104 0.283 0.687 0.833 0.667 CB 1.439 Z: 9 11.461 1.752 0.563 0.846 0.875 0.750 CB 1.257 Z: 17 16.069 1.895 0.382 0.746 0.938 0.562 O 1.314 25 residues pruned to eliminate duplicates Z: 8 7.203 1.561 0.548 0.628 0.857 0.286 CB 1.165 Z: 8 10.440 1.805 1.131 0.526 0.857 0.571 N 1.167 Z: 16 17.622 1.940 0.450 0.809 0.933 0.800 CB 1.324 16 residues pruned to eliminate duplicates Z: 12 5.745 1.646 0.269 0.488 0.818 0.636 CB 1.026 Z: 9 7.515 1.710 0.411 0.805 0.875 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 15 12.764 1.904 0.459 0.892 1.000 0.786 CB 0.882 15 residues pruned to eliminate duplicates Z: 15 20.580 2.011 0.448 0.923 1.000 1.000 CB 1.327 15 residues pruned to eliminate duplicates Z: 10 13.715 1.853 0.468 0.877 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 16 18.538 2.007 0.316 0.863 1.000 0.867 CB 1.329 16 residues pruned to eliminate duplicates Z: 6 4.856 1.578 0.469 0.796 1.000 0.800 CB 0.723 Z: 12 7.357 2.008 0.116 0.681 0.909 0.545 CB 0.922 Z: 6 2.776 1.392 0.671 0.621 0.800 0.800 CB 0.595 Z: 7 6.365 1.622 0.810 0.798 0.833 0.667 CB 0.819 Z: 10 11.847 1.872 0.528 0.796 0.889 0.556 CB 1.198 8 residues pruned to eliminate duplicates Z: 19 18.256 1.932 0.274 0.902 0.944 0.778 CB 1.320 19 residues pruned to eliminate duplicates Z: 9 3.727 1.765 0.531 0.242 0.625 0.250 CB 1.052 Z: 9 6.993 2.001 0.655 0.290 0.875 0.625 CB 1.080 7 residues pruned to eliminate duplicates Z: 17 19.854 1.889 0.617 0.865 0.938 0.812 CB 1.270 17 residues pruned to eliminate duplicates Z: 8 7.032 2.017 0.517 0.791 1.000 0.714 CB 0.673 8 residues pruned to eliminate duplicates Z: 13 18.220 1.996 0.310 0.895 0.917 0.750 CB 1.574 14 residues pruned to eliminate duplicates Z: 6 2.285 1.302 0.554 0.289 0.800 0.600 C 0.800 Z: 13 5.359 1.924 0.334 0.304 0.750 0.583 CB 1.000 19 residues pruned to eliminate duplicates Z: 12 11.669 1.880 0.037 0.905 1.000 0.909 CB 1.284 12 residues pruned to eliminate duplicates Z: 8 6.271 1.869 0.242 0.490 0.857 0.571 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 6.090 1.624 1.162 0.773 0.833 0.833 N 0.667 7 residues pruned to eliminate duplicates Z: 11 10.462 1.655 0.502 0.834 0.900 0.700 O 1.109 11 residues pruned to eliminate duplicates Z: 12 11.664 1.811 0.322 0.925 1.000 1.000 CB 1.030 12 residues pruned to eliminate duplicates Z: 6 7.473 1.845 0.385 0.691 0.800 0.400 CB 1.373 6 residues pruned to eliminate duplicates Z: 9 10.330 1.913 0.445 0.535 0.875 0.375 CB 1.459 7 residues pruned to eliminate duplicates Z: 12 9.963 2.021 0.440 0.555 1.000 0.818 CB 0.979 17 residues pruned to eliminate duplicates Z: 8 10.519 1.924 0.147 0.867 1.000 1.000 O 1.318 8 residues pruned to eliminate duplicates Z: 6 4.792 1.536 0.388 0.810 0.800 0.600 CB 0.959 Z: 13 10.833 1.807 0.372 0.634 0.917 0.500 N 1.214 13 residues pruned to eliminate duplicates Z: 7 6.656 1.843 0.152 0.759 1.000 1.000 CB 1.016 4 residues pruned to eliminate duplicates Z: 9 6.753 1.660 0.688 0.837 0.875 0.750 CB 0.729 8 residues pruned to eliminate duplicates Z: 19 19.287 1.875 0.483 0.855 1.000 1.000 CB 1.207 16 residues pruned to eliminate duplicates Z: 8 8.694 1.962 0.577 0.477 1.000 0.857 CB 1.087 6 residues pruned to eliminate duplicates Z: 6 11.539 2.236 0.795 0.816 1.000 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 7 6.970 2.098 0.678 0.422 0.833 0.167 CB 1.052 21 residues pruned to eliminate duplicates Z: 14 13.584 1.727 0.381 0.837 1.000 0.846 CB 1.181 13 residues pruned to eliminate duplicates Z: 12 7.120 1.767 0.164 0.882 1.000 0.818 CB 0.756 12 residues pruned to eliminate duplicates Z: 6 3.109 1.673 0.317 0.439 0.600 0.600 N 1.121 Z: 7 6.198 1.619 0.501 0.482 1.000 0.833 CB 1.060 Z: 8 6.931 1.692 0.526 0.837 1.000 0.571 CB 0.759 Z: 7 3.001 1.621 0.356 0.290 0.500 0.333 CB 1.412 Z: 13 7.645 1.670 0.276 0.429 0.917 0.833 N 1.216 Z: 6 3.474 1.371 1.194 0.299 0.800 0.600 CB 0.808 Z: 8 5.306 1.777 0.548 0.875 1.000 0.857 CB 0.530 6 residues pruned to eliminate duplicates Z: 7 3.373 1.624 0.461 0.327 0.667 0.500 CB 1.053 6 residues pruned to eliminate duplicates Z: 13 12.559 1.768 0.536 0.865 0.917 0.667 CB 1.067 13 residues pruned to eliminate duplicates Z: 10 7.103 1.917 0.819 0.856 0.778 0.556 CB 0.644 10 residues pruned to eliminate duplicates Z: 9 9.979 1.922 0.530 0.522 0.875 0.500 N 1.342 7 residues pruned to eliminate duplicates Z: 7 3.208 1.700 0.304 0.652 0.833 0.333 CB 0.616 Z: 6 3.637 1.631 0.424 0.475 0.800 0.600 CB 0.898 Z: 8 3.639 1.527 0.466 0.454 0.714 0.571 N 0.902 Z: 31 17.580 1.829 0.523 0.505 0.833 0.500 CB 1.376 29 residues pruned to eliminate duplicates Z: 13 10.540 1.823 0.113 0.921 1.000 0.750 CB 1.055 13 residues pruned to eliminate duplicates Z: 14 18.939 1.984 0.533 0.877 1.000 0.923 CB 1.254 14 residues pruned to eliminate duplicates Z: 10 13.010 1.840 0.521 0.858 1.000 0.889 CB 1.141 11 residues pruned to eliminate duplicates Z: 11 6.860 1.669 0.392 0.745 0.900 0.600 CB 0.833 10 residues pruned to eliminate duplicates Z: 16 16.150 1.871 0.611 0.924 1.000 0.867 CB 0.972 16 residues pruned to eliminate duplicates Z: 13 7.727 1.757 0.082 0.806 0.833 0.583 CB 1.077 13 residues pruned to eliminate duplicates Z: 7 5.590 1.602 0.992 0.775 0.667 0.500 CB 0.841 Z: 18 12.368 1.940 0.422 0.649 0.941 0.706 CB 1.006 30 residues pruned to eliminate duplicates Z: 14 14.445 1.999 0.229 0.883 0.923 0.923 CB 1.278 14 residues pruned to eliminate duplicates Z: 6 4.033 1.838 0.489 0.250 0.800 0.600 C 1.098 Z: 8 5.959 1.496 0.511 0.462 0.857 0.714 CB 1.209 Z: 7 5.569 1.452 0.669 0.436 0.833 0.333 CB 1.203 Z: 18 14.091 1.589 0.660 0.841 0.941 0.824 CB 1.026 18 residues pruned to eliminate duplicates Z: 6 3.554 1.759 0.809 0.708 1.000 0.600 CB 0.414 Z: 10 6.252 1.554 -0.063 0.831 0.889 0.667 O 1.210 10 residues pruned to eliminate duplicates Z: 12 11.343 1.895 0.686 0.778 0.818 0.455 CB 1.023 12 residues pruned to eliminate duplicates Z: 8 5.237 1.739 0.234 0.529 0.857 0.714 CB 1.045 Z: 15 14.514 1.779 0.671 0.529 0.857 0.571 N 1.480 19 residues pruned to eliminate duplicates Z: 11 8.598 1.822 0.211 0.758 0.900 0.800 O 1.089 11 residues pruned to eliminate duplicates Z: 9 5.248 1.583 0.589 0.239 1.000 0.625 CB 0.998 Z: 9 13.951 1.945 0.427 0.753 1.000 0.875 CB 1.419 9 residues pruned to eliminate duplicates Z: 11 9.401 1.621 0.423 0.787 0.800 0.600 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 5.711 1.465 0.563 0.853 0.833 0.833 O 0.903 7 residues pruned to eliminate duplicates Z: 8 6.587 1.711 0.243 0.590 0.857 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 8 2.207 1.571 -0.030 0.289 0.714 0.286 CB 0.971 Z: 7 2.778 1.412 0.370 0.334 0.833 0.667 N 0.843 Z: 7 9.674 1.823 0.547 0.756 1.000 1.000 CB 1.115 Z: 7 6.043 1.887 0.514 0.741 0.833 0.500 CB 0.834 6 residues pruned to eliminate duplicates Z: 8 2.807 1.721 -0.082 0.226 0.714 0.286 N 1.295 Z: 8 4.766 1.734 0.058 0.763 1.000 0.714 CB 0.777 Z: 10 4.110 1.618 0.243 0.449 0.667 0.333 CB 1.076 Z: 8 14.496 1.938 0.501 0.879 1.000 1.000 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 11.187 2.080 0.680 0.875 0.833 0.833 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 3.808 1.548 0.274 0.505 0.800 0.800 O 1.074 Z: 12 4.313 1.293 0.632 0.379 0.818 0.545 O 0.856 12 residues pruned to eliminate duplicates Z: 8 5.329 1.326 0.418 0.831 0.857 0.857 CB 0.939 Z: 8 6.937 1.464 0.212 0.823 1.000 0.857 CB 1.116 Z: 7 2.527 1.355 0.514 0.415 0.833 0.500 N 0.660 7 residues pruned to eliminate duplicates Z: 7 8.172 1.344 0.598 0.873 1.000 0.833 N 1.131 Z: 9 4.695 1.696 0.590 0.169 0.750 0.250 N 1.227 Z: 6 4.248 1.882 -0.056 0.309 1.000 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 15 15.573 1.903 0.655 0.691 0.929 0.357 CB 1.195 15 residues pruned to eliminate duplicates 6 1.801 1.524 0.416 0.336 0.800 0.600 CB 0.558 ? Z: 17 7.508 1.714 0.355 0.509 0.750 0.500 CB 1.069 17 residues pruned to eliminate duplicates Z: 15 14.399 1.893 0.607 0.726 0.857 0.643 CB 1.204 15 residues pruned to eliminate duplicates Z: 6 3.246 1.381 0.373 0.419 0.800 0.600 N 1.043 Z: 15 12.076 1.850 0.693 0.577 0.786 0.786 N 1.218 7 residues pruned to eliminate duplicates Z: 13 6.362 1.714 0.868 0.526 0.833 0.417 CB 0.671 6 residues pruned to eliminate duplicates Z: 12 6.497 1.730 0.118 0.430 0.818 0.545 N 1.331 Z: 18 21.077 1.959 0.666 0.873 1.000 0.941 CB 1.140 18 residues pruned to eliminate duplicates Z: 9 9.131 1.805 0.805 0.557 0.875 0.500 CB 1.071 13 residues pruned to eliminate duplicates Z: 28 10.516 1.803 0.413 0.358 0.889 0.444 CB 1.042 32 residues pruned to eliminate duplicates Z: 8 6.889 1.715 0.564 0.390 1.000 0.429 CB 1.091 Z: 7 4.760 1.714 0.370 0.560 0.833 0.667 CB 0.936 Z: 9 4.038 1.552 0.303 0.398 1.000 0.750 CB 0.786 8 residues pruned to eliminate duplicates Z: 6 5.155 1.588 0.759 0.813 1.000 0.600 CB 0.629 6 residues pruned to eliminate duplicates Z: 6 2.379 1.434 0.414 0.531 0.600 0.400 CB 0.848 Z: 9 3.111 1.930 0.091 0.446 0.875 0.375 CB 0.631 Z: 7 5.350 1.861 0.444 0.859 1.000 0.500 CB 0.598 7 residues pruned to eliminate duplicates Z: 6 2.681 1.428 0.458 0.300 0.800 0.800 N 0.900 Z: 6 4.800 1.655 0.598 0.393 0.800 0.400 N 1.136 Z: 14 10.054 1.836 0.704 0.539 0.769 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 10 4.017 1.290 0.876 0.240 0.778 0.444 CB 0.962 Z: 17 12.865 1.843 0.221 0.725 0.938 0.750 CB 1.245 17 residues pruned to eliminate duplicates Z: 17 7.192 1.748 0.300 0.477 0.875 0.500 CB 0.925 18 residues pruned to eliminate duplicates 6 1.587 1.436 0.531 0.241 0.800 0.600 CB 0.545 ? Z: 9 3.552 1.657 0.722 0.341 0.625 0.500 CB 0.837 Z: 16 7.553 1.731 0.341 0.399 0.867 0.333 CB 1.079 16 residues pruned to eliminate duplicates Z: 8 11.027 1.646 0.769 0.705 1.000 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 19 15.853 1.877 0.552 0.754 0.944 0.778 CB 1.083 19 residues pruned to eliminate duplicates Z: 10 4.421 1.477 0.187 0.408 0.778 0.333 CB 1.191 4 residues pruned to eliminate duplicates Z: 9 5.409 1.503 0.637 0.364 0.750 0.375 CB 1.199 Z: 6 4.399 1.174 0.484 0.879 1.000 0.800 CA 0.819 Z: 18 11.505 1.889 0.667 0.400 0.882 0.588 CB 1.116 30 residues pruned to eliminate duplicates Z: 18 16.253 1.991 0.350 0.714 0.824 0.588 CB 1.466 16 residues pruned to eliminate duplicates Z: 11 6.025 1.592 0.411 0.373 0.900 0.600 CB 1.080 Z: 6 2.637 1.180 0.288 0.498 0.800 0.600 O 0.972 Z: 7 5.905 1.392 0.824 0.523 0.833 0.667 O 1.113 Using tripeptides from previous cycle as seeds Z: 15 15.379 1.840 0.378 0.732 0.929 0.643 CB 1.416 13 residues pruned to eliminate duplicates Z: 13 17.378 1.859 0.577 0.816 1.000 0.833 CB 1.300 13 residues pruned to eliminate duplicates Z: 6 7.586 1.942 -0.068 0.849 1.000 0.800 CB 1.390 6 residues pruned to eliminate duplicates Z: 12 10.137 1.860 0.473 0.453 0.818 0.545 N 1.431 23 residues pruned to eliminate duplicates Z: 14 11.586 1.659 0.451 0.885 1.000 0.692 CB 0.964 14 residues pruned to eliminate duplicates Z: 12 18.731 1.985 0.623 0.718 0.909 0.636 CB 1.583 13 residues pruned to eliminate duplicates Z: 13 16.633 1.847 0.404 0.851 1.000 0.667 CB 1.370 13 residues pruned to eliminate duplicates Z: 13 15.351 1.859 0.619 0.689 0.917 0.667 CB 1.351 13 residues pruned to eliminate duplicates Z: 6 4.966 1.667 0.545 0.472 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 16 11.124 1.652 0.921 0.354 0.867 0.467 O 1.223 16 residues pruned to eliminate duplicates Z: 15 18.017 1.826 0.749 0.754 0.929 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 9 6.785 1.530 0.507 0.762 0.875 0.625 CA 0.942 7 residues pruned to eliminate duplicates Z: 7 8.925 1.833 0.349 0.774 1.000 0.500 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 6.531 1.759 0.247 0.784 0.833 0.667 CB 1.136 7 residues pruned to eliminate duplicates Z: 21 13.310 1.933 0.332 0.456 0.900 0.650 CB 1.344 20 residues pruned to eliminate duplicates Z: 6 8.971 1.893 0.427 0.785 1.000 0.600 CB 1.156 6 residues pruned to eliminate duplicates Z: 13 8.174 2.053 0.334 0.547 0.833 0.750 CB 0.988 13 residues pruned to eliminate duplicates Z: 17 8.162 1.879 0.401 0.422 0.938 0.562 CB 0.896 17 residues pruned to eliminate duplicates Z: 14 11.137 2.024 0.348 0.545 1.000 0.615 CB 1.083 14 residues pruned to eliminate duplicates Z: 14 9.151 2.044 0.236 0.500 0.923 0.615 CB 1.089 14 residues pruned to eliminate duplicates Z: 14 8.386 2.004 0.325 0.483 1.000 0.538 CB 0.891 14 residues pruned to eliminate duplicates Z: 13 10.758 2.036 0.479 0.487 0.917 0.583 CB 1.141 13 residues pruned to eliminate duplicates Z: 14 10.151 1.955 0.487 0.455 0.846 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 22 7.058 1.724 0.457 0.321 0.762 0.476 CB 0.980 22 residues pruned to eliminate duplicates Z: 6 3.674 1.471 0.557 0.285 0.800 0.600 N 1.143 Z: 10 15.285 1.880 0.860 0.606 1.000 0.444 CB 1.318 9 residues pruned to eliminate duplicates Z: 10 15.092 1.693 0.753 0.764 1.000 0.667 CB 1.340 10 residues pruned to eliminate duplicates Z: 7 13.936 1.923 0.586 0.736 1.000 0.667 N 1.508 7 residues pruned to eliminate duplicates Z: 11 11.362 1.833 0.603 0.468 0.900 0.700 N 1.405 10 residues pruned to eliminate duplicates Z: 8 10.572 1.821 0.876 0.662 1.000 0.714 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 3.461 1.585 0.666 0.361 0.800 0.200 CB 0.850 6 residues pruned to eliminate duplicates Z: 8 9.912 1.794 0.789 0.612 0.857 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 8 8.344 1.786 0.863 0.615 0.857 0.429 CB 0.991 8 residues pruned to eliminate duplicates Z: 11 3.311 1.664 0.391 0.191 0.500 0.000 N 1.309 9 residues pruned to eliminate duplicates Z: 19 10.598 1.632 0.509 0.643 0.778 0.611 CB 1.141 17 residues pruned to eliminate duplicates Z: 12 10.415 1.828 0.435 0.862 0.909 0.727 CB 0.967 12 residues pruned to eliminate duplicates Z: 6 2.215 1.701 -0.111 0.525 0.600 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 12 12.595 1.978 0.372 0.692 0.909 0.455 CB 1.291 12 residues pruned to eliminate duplicates Z: 12 6.869 1.822 0.211 0.609 0.727 0.455 CB 1.163 12 residues pruned to eliminate duplicates Z: 10 10.153 1.999 0.758 0.644 0.778 0.556 CB 1.082 10 residues pruned to eliminate duplicates Z: 15 9.020 1.897 0.562 0.598 0.714 0.357 CB 1.038 15 residues pruned to eliminate duplicates Z: 12 10.809 1.959 0.679 0.627 0.818 0.364 CB 1.075 12 residues pruned to eliminate duplicates Z: 13 11.833 1.930 0.704 0.665 0.917 0.583 CB 0.972 13 residues pruned to eliminate duplicates Z: 13 8.143 1.934 0.557 0.593 0.750 0.333 CB 0.952 13 residues pruned to eliminate duplicates Z: 13 11.265 1.988 0.472 0.648 0.833 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 13 10.882 1.991 0.572 0.635 0.917 0.500 CB 0.964 13 residues pruned to eliminate duplicates Z: 12 10.073 2.019 0.572 0.611 0.818 0.455 CB 1.052 12 residues pruned to eliminate duplicates Z: 11 14.597 2.002 0.450 0.646 0.900 0.500 N 1.541 11 residues pruned to eliminate duplicates Z: 11 13.932 2.038 0.463 0.672 0.800 0.500 O 1.577 11 residues pruned to eliminate duplicates Z: 15 24.960 2.104 0.603 0.805 0.929 0.714 N 1.632 15 residues pruned to eliminate duplicates Z: 16 17.967 1.942 0.540 0.777 0.867 0.733 CB 1.402 16 residues pruned to eliminate duplicates Z: 18 17.237 1.983 0.674 0.657 0.824 0.588 CB 1.321 18 residues pruned to eliminate duplicates Z: 20 24.178 1.988 0.577 0.756 1.000 0.632 CB 1.409 15 residues pruned to eliminate duplicates Z: 12 15.675 2.009 0.300 0.890 0.909 0.909 CB 1.432 12 residues pruned to eliminate duplicates Z: 17 15.904 2.057 0.350 0.680 0.812 0.500 CB 1.494 17 residues pruned to eliminate duplicates Z: 14 18.725 2.071 0.402 0.786 0.923 0.692 CB 1.507 14 residues pruned to eliminate duplicates Z: 18 14.527 2.063 0.439 0.637 0.765 0.588 CB 1.365 18 residues pruned to eliminate duplicates Z: 20 12.560 1.979 0.257 0.573 0.842 0.579 CB 1.282 20 residues pruned to eliminate duplicates Z: 16 18.506 2.101 0.463 0.736 0.867 0.667 CB 1.451 16 residues pruned to eliminate duplicates Z: 19 21.664 2.030 0.507 0.736 0.944 0.556 N 1.429 19 residues pruned to eliminate duplicates Z: 15 19.933 2.070 0.598 0.773 1.000 0.643 CB 1.265 15 residues pruned to eliminate duplicates Z: 11 11.178 1.796 0.640 0.493 1.000 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 9 9.742 1.915 0.385 0.654 1.000 0.750 CB 1.125 9 residues pruned to eliminate duplicates Z: 9 14.490 1.884 0.678 0.627 1.000 1.000 CB 1.439 8 residues pruned to eliminate duplicates Z: 6 16.627 2.271 0.791 0.756 1.000 0.600 CB 1.455 6 residues pruned to eliminate duplicates Z: 10 12.401 1.893 0.577 0.621 1.000 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 14.866 2.112 0.672 0.703 1.000 0.667 CB 1.429 7 residues pruned to eliminate duplicates Z: 12 11.593 1.785 0.791 0.515 0.909 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 12 8.505 1.805 0.446 0.664 0.909 0.818 CB 0.929 12 residues pruned to eliminate duplicates Z: 9 7.725 1.778 0.436 0.744 0.875 0.750 CB 0.983 9 residues pruned to eliminate duplicates Z: 10 7.403 1.837 0.285 0.844 1.000 0.889 CB 0.778 10 residues pruned to eliminate duplicates Z: 12 13.062 1.818 0.702 0.711 1.000 0.727 CB 1.051 12 residues pruned to eliminate duplicates Z: 13 12.759 1.889 0.311 0.880 0.917 0.500 CB 1.176 13 residues pruned to eliminate duplicates Z: 14 11.667 1.769 0.264 0.802 1.000 0.615 CB 1.112 14 residues pruned to eliminate duplicates Z: 12 15.246 1.878 0.438 0.864 1.000 0.727 CB 1.248 14 residues pruned to eliminate duplicates Z: 14 11.874 1.791 0.370 0.797 0.923 0.538 CB 1.121 14 residues pruned to eliminate duplicates Z: 13 15.333 1.869 0.430 0.866 1.000 0.750 CB 1.213 13 residues pruned to eliminate duplicates Z: 13 12.745 1.834 0.257 0.852 1.000 0.750 CB 1.181 13 residues pruned to eliminate duplicates Z: 12 15.636 1.907 0.410 0.893 1.000 0.909 CB 1.259 12 residues pruned to eliminate duplicates Z: 14 10.325 1.823 0.283 0.734 0.923 0.769 CB 1.075 14 residues pruned to eliminate duplicates Z: 16 8.025 1.565 0.687 0.514 0.867 0.267 CB 0.893 Z: 10 6.223 1.604 0.645 0.560 0.778 0.444 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 3.427 1.640 0.620 0.487 0.714 0.143 CB 0.691 8 residues pruned to eliminate duplicates Z: 10 6.067 1.652 0.916 0.511 0.889 0.556 CB 0.711 10 residues pruned to eliminate duplicates Z: 13 3.327 1.593 0.296 0.298 0.833 0.417 CB 0.700 13 residues pruned to eliminate duplicates Z: 8 3.709 1.861 0.402 0.367 0.857 0.571 CB 0.723 8 residues pruned to eliminate duplicates Z: 13 6.054 1.574 0.494 0.515 0.917 0.500 CB 0.799 13 residues pruned to eliminate duplicates Z: 7 12.293 2.019 0.420 0.785 1.000 0.833 CB 1.362 6 residues pruned to eliminate duplicates Z: 18 22.892 1.988 0.497 0.890 1.000 0.824 CB 1.342 17 residues pruned to eliminate duplicates Z: 20 16.004 1.876 0.398 0.786 0.895 0.632 CB 1.217 20 residues pruned to eliminate duplicates Z: 15 17.061 2.022 0.276 0.802 0.929 0.714 CB 1.461 15 residues pruned to eliminate duplicates Z: 9 13.616 2.173 0.449 0.875 0.875 0.875 CB 1.270 9 residues pruned to eliminate duplicates Z: 16 15.633 1.919 0.339 0.691 0.933 0.600 CB 1.413 16 residues pruned to eliminate duplicates Z: 16 19.789 1.943 0.696 0.702 0.933 0.733 CB 1.383 16 residues pruned to eliminate duplicates Z: 15 18.287 2.004 0.519 0.792 0.857 0.500 CB 1.450 15 residues pruned to eliminate duplicates Z: 13 13.625 2.022 0.676 0.798 0.750 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 18 16.184 1.966 0.450 0.824 0.882 0.588 CB 1.179 18 residues pruned to eliminate duplicates Z: 18 16.864 2.000 0.526 0.735 0.824 0.471 CB 1.318 18 residues pruned to eliminate duplicates Z: 16 17.699 1.970 0.431 0.856 0.867 0.733 CB 1.380 16 residues pruned to eliminate duplicates Z: 20 15.816 1.914 0.626 0.653 0.842 0.526 CB 1.201 20 residues pruned to eliminate duplicates Z: 19 13.932 1.944 0.423 0.710 0.778 0.611 CB 1.262 19 residues pruned to eliminate duplicates Z: 15 16.460 1.992 0.432 0.858 0.929 0.786 CB 1.223 15 residues pruned to eliminate duplicates Z: 19 16.386 1.993 0.272 0.782 0.889 0.722 CB 1.337 19 residues pruned to eliminate duplicates Z: 16 14.603 1.888 0.475 0.699 0.800 0.733 CB 1.411 16 residues pruned to eliminate duplicates Z: 17 8.664 1.846 0.390 0.495 0.688 0.438 CB 1.234 17 residues pruned to eliminate duplicates Z: 13 16.374 1.856 0.676 0.645 0.917 0.750 CB 1.447 13 residues pruned to eliminate duplicates Z: 16 19.706 1.909 0.473 0.860 1.000 0.667 CB 1.330 16 residues pruned to eliminate duplicates Z: 10 8.896 1.755 0.597 0.631 0.667 0.444 N 1.402 10 residues pruned to eliminate duplicates Z: 15 20.405 2.069 0.370 0.803 1.000 0.857 CB 1.476 15 residues pruned to eliminate duplicates Z: 16 19.119 1.954 0.582 0.781 1.000 0.800 CB 1.247 16 residues pruned to eliminate duplicates Z: 14 24.243 2.018 0.767 0.910 1.000 0.846 CB 1.337 14 residues pruned to eliminate duplicates Z: 15 21.854 2.040 0.631 0.840 1.000 0.786 CB 1.310 15 residues pruned to eliminate duplicates Z: 15 24.552 2.011 0.760 0.844 1.000 0.571 CB 1.380 15 residues pruned to eliminate duplicates Z: 14 20.674 2.099 0.531 0.918 0.923 0.692 CB 1.364 14 residues pruned to eliminate duplicates Z: 16 19.917 1.909 0.436 0.844 1.000 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 13 9.925 1.943 0.227 0.554 0.917 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 15 22.019 2.079 0.465 0.865 1.000 0.929 CB 1.415 15 residues pruned to eliminate duplicates Z: 13 7.688 1.727 0.566 0.482 0.750 0.333 CB 1.115 13 residues pruned to eliminate duplicates Z: 8 11.220 1.883 0.745 0.643 0.857 0.571 CB 1.317 9 residues pruned to eliminate duplicates Z: 16 21.699 1.949 0.769 0.821 0.867 0.800 CB 1.419 15 residues pruned to eliminate duplicates Z: 10 11.794 1.925 0.241 0.750 1.000 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 9.863 1.966 0.087 0.725 1.000 0.750 O 1.332 9 residues pruned to eliminate duplicates Z: 7 8.758 2.038 0.042 0.886 1.000 1.000 CB 1.215 7 residues pruned to eliminate duplicates Z: 10 5.941 1.896 0.376 0.476 0.778 0.778 CB 1.000 10 residues pruned to eliminate duplicates Z: 16 9.310 1.618 0.704 0.526 0.867 0.733 CB 0.981 16 residues pruned to eliminate duplicates Z: 13 8.800 1.862 0.179 0.741 0.833 0.583 CB 1.119 13 residues pruned to eliminate duplicates Z: 11 10.165 1.943 0.477 0.641 0.900 0.600 CB 1.091 11 residues pruned to eliminate duplicates Z: 11 8.467 1.943 0.397 0.672 0.800 0.600 CB 1.052 11 residues pruned to eliminate duplicates Z: 14 12.208 1.847 0.601 0.696 0.923 0.692 CB 1.037 14 residues pruned to eliminate duplicates Z: 14 12.261 1.795 0.790 0.757 0.846 0.615 CB 0.996 14 residues pruned to eliminate duplicates Z: 13 12.647 1.825 0.642 0.881 1.000 0.917 CB 0.882 13 residues pruned to eliminate duplicates Z: 7 7.519 1.711 0.681 0.721 1.000 0.833 CB 0.874 7 residues pruned to eliminate duplicates Z: 7 4.970 1.472 0.671 0.526 1.000 0.667 CB 0.804 7 residues pruned to eliminate duplicates Z: 8 6.831 1.454 0.633 0.609 1.000 0.429 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 4.988 1.561 0.287 0.719 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 7.227 1.532 0.680 0.827 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 13 11.924 1.667 0.554 0.632 0.917 0.250 N 1.281 13 residues pruned to eliminate duplicates Z: 16 7.908 1.727 0.458 0.347 0.867 0.267 N 1.105 16 residues pruned to eliminate duplicates Z: 20 11.202 1.810 0.505 0.558 0.737 0.316 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 11.427 1.898 0.517 0.819 0.917 0.583 CB 0.947 13 residues pruned to eliminate duplicates Z: 21 9.515 1.754 0.320 0.546 0.800 0.450 CB 1.097 21 residues pruned to eliminate duplicates Z: 14 12.531 1.935 0.124 0.612 1.000 0.538 CB 1.438 14 residues pruned to eliminate duplicates Z: 14 8.241 1.756 0.480 0.669 0.769 0.692 CB 0.978 14 residues pruned to eliminate duplicates Z: 12 9.687 1.996 0.237 0.733 0.909 0.727 CB 1.055 12 residues pruned to eliminate duplicates Z: 21 9.646 1.718 0.531 0.543 0.750 0.500 CB 1.049 21 residues pruned to eliminate duplicates Z: 18 11.316 1.800 0.444 0.645 0.941 0.529 CB 0.980 18 residues pruned to eliminate duplicates Z: 23 13.742 1.928 0.328 0.551 0.909 0.318 CB 1.197 56 residues pruned to eliminate duplicates Z: 16 6.167 1.739 0.605 0.304 0.600 0.133 CB 1.183 13 residues pruned to eliminate duplicates Z: 17 12.117 1.939 0.516 0.643 0.812 0.562 CB 1.110 Z: 6 7.793 1.650 0.623 0.839 0.800 0.600 O 1.215 3 residues pruned to eliminate duplicates Z: 12 15.199 1.680 0.576 0.879 1.000 0.909 CB 1.255 7 residues pruned to eliminate duplicates Z: 12 9.749 1.607 0.418 0.788 0.818 0.727 N 1.224 12 residues pruned to eliminate duplicates Z: 12 9.543 1.890 0.587 0.519 0.818 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 28 11.995 1.871 0.262 0.543 0.815 0.407 CB 1.151 28 residues pruned to eliminate duplicates Z: 8 7.068 1.913 0.754 0.649 0.857 0.571 CB 0.808 8 residues pruned to eliminate duplicates Z: 30 16.584 1.874 0.463 0.587 0.897 0.586 CB 1.153 29 residues pruned to eliminate duplicates Z: 10 14.462 1.823 0.646 0.802 0.889 0.778 CB 1.388 10 residues pruned to eliminate duplicates Z: 12 6.870 1.894 0.380 0.526 0.727 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 14 11.495 1.872 0.598 0.586 0.923 0.923 CB 1.063 8 residues pruned to eliminate duplicates Z: 6 3.403 1.350 0.773 0.416 1.000 0.800 N 0.694 6 residues pruned to eliminate duplicates Z: 14 12.290 1.826 0.707 0.512 0.923 0.692 CB 1.171 14 residues pruned to eliminate duplicates Z: 16 11.409 1.659 0.686 0.547 0.933 0.533 CB 1.078 14 residues pruned to eliminate duplicates Z: 8 10.340 1.762 0.654 0.532 1.000 0.714 CB 1.300 9 residues pruned to eliminate duplicates Z: 8 6.486 1.524 0.805 0.616 0.857 0.857 O 0.931 7 residues pruned to eliminate duplicates Z: 6 11.020 1.793 0.684 0.748 1.000 0.800 N 1.308 6 residues pruned to eliminate duplicates Z: 7 7.875 1.575 0.750 0.778 1.000 0.500 CB 0.912 7 residues pruned to eliminate duplicates Z: 8 5.859 1.826 0.593 0.531 0.857 0.571 CB 0.861 8 residues pruned to eliminate duplicates Z: 8 15.799 1.891 1.093 0.708 1.000 0.714 CB 1.249 8 residues pruned to eliminate duplicates Z: 8 10.506 1.563 0.796 0.738 1.000 0.857 O 1.143 7 residues pruned to eliminate duplicates Z: 17 18.857 2.043 0.184 0.921 1.000 0.812 CB 1.372 18 residues pruned to eliminate duplicates Z: 18 17.544 1.992 0.124 0.907 1.000 0.824 CB 1.351 18 residues pruned to eliminate duplicates Z: 12 9.507 1.842 0.293 0.615 0.818 0.455 N 1.319 12 residues pruned to eliminate duplicates Z: 18 19.424 1.988 0.337 0.862 0.941 0.765 CB 1.383 18 residues pruned to eliminate duplicates Z: 18 17.830 2.080 0.273 0.872 0.941 0.882 CB 1.265 18 residues pruned to eliminate duplicates Z: 17 21.212 2.097 0.402 0.872 0.938 0.750 CB 1.403 17 residues pruned to eliminate duplicates Z: 21 17.837 1.946 0.512 0.801 0.850 0.800 CB 1.226 21 residues pruned to eliminate duplicates Z: 18 24.398 2.027 0.479 0.896 1.000 0.706 CB 1.414 19 residues pruned to eliminate duplicates Z: 18 23.381 1.989 0.426 0.902 1.000 0.647 CB 1.427 18 residues pruned to eliminate duplicates Z: 15 17.946 2.059 0.897 0.711 0.786 0.500 CB 1.291 15 residues pruned to eliminate duplicates Z: 15 22.194 2.119 0.655 0.916 0.929 0.786 CB 1.286 15 residues pruned to eliminate duplicates Z: 13 21.591 2.040 0.578 0.899 1.000 0.917 CB 1.385 12 residues pruned to eliminate duplicates Z: 20 22.710 1.889 0.491 0.935 1.000 0.895 CB 1.290 20 residues pruned to eliminate duplicates Z: 21 21.088 1.924 0.559 0.799 0.950 0.750 CB 1.274 21 residues pruned to eliminate duplicates Z: 16 25.904 2.124 0.593 0.918 1.000 0.867 CB 1.394 16 residues pruned to eliminate duplicates Z: 20 20.414 1.912 0.540 0.868 0.947 0.737 CB 1.228 18 residues pruned to eliminate duplicates Z: 11 9.040 1.660 0.417 0.868 0.800 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 12 9.252 1.688 0.223 0.842 1.000 0.909 CB 1.007 11 residues pruned to eliminate duplicates Z: 10 9.725 1.801 0.386 0.883 1.000 1.000 CB 0.939 11 residues pruned to eliminate duplicates Z: 11 9.301 1.751 0.244 0.853 1.000 0.800 CB 0.998 11 residues pruned to eliminate duplicates Z: 11 9.080 1.754 0.273 0.822 1.000 0.900 CB 0.973 11 residues pruned to eliminate duplicates Z: 11 6.181 1.726 0.247 0.669 1.000 0.700 CB 0.777 11 residues pruned to eliminate duplicates Z: 13 7.460 1.687 0.204 0.611 1.000 0.583 CB 0.954 13 residues pruned to eliminate duplicates Z: 15 7.244 1.580 0.388 0.594 0.857 0.643 CB 0.942 15 residues pruned to eliminate duplicates Z: 9 12.006 1.872 0.499 0.860 1.000 0.875 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 10.390 1.759 0.388 0.879 1.000 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 11 11.059 1.694 0.444 0.807 1.000 0.900 CB 1.094 11 residues pruned to eliminate duplicates Z: 13 10.472 2.065 0.658 0.401 0.833 0.667 CB 1.176 13 residues pruned to eliminate duplicates Z: 15 8.591 1.963 0.209 0.420 0.857 0.714 CB 1.227 15 residues pruned to eliminate duplicates Z: 11 9.149 1.888 0.424 0.398 0.900 0.600 CB 1.331 11 residues pruned to eliminate duplicates Z: 14 10.151 2.040 0.338 0.429 0.846 0.538 CB 1.313 14 residues pruned to eliminate duplicates Z: 15 8.891 2.060 0.399 0.504 0.714 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 13 14.984 2.179 0.595 0.472 0.833 0.583 CB 1.536 13 residues pruned to eliminate duplicates Z: 13 9.801 2.091 0.453 0.428 0.917 0.583 CB 1.095 12 residues pruned to eliminate duplicates Z: 14 11.903 1.797 0.401 0.860 0.923 0.846 CB 1.044 14 residues pruned to eliminate duplicates Z: 15 16.175 2.035 0.508 0.559 0.929 0.643 CB 1.432 16 residues pruned to eliminate duplicates Z: 15 17.907 1.852 0.650 0.832 1.000 0.786 CB 1.176 14 residues pruned to eliminate duplicates Z: 14 18.034 1.922 0.528 0.892 1.000 0.846 CB 1.223 14 residues pruned to eliminate duplicates Z: 19 25.206 2.133 0.634 0.710 1.000 0.778 CB 1.410 19 residues pruned to eliminate duplicates Z: 16 15.853 1.806 0.616 0.826 1.000 0.667 CB 1.058 16 residues pruned to eliminate duplicates Z: 9 9.015 2.104 0.386 0.844 0.750 0.750 CB 1.084 9 residues pruned to eliminate duplicates Z: 9 7.911 2.083 0.409 0.843 0.750 0.625 CB 0.946 9 residues pruned to eliminate duplicates Z: 20 15.394 2.073 0.278 0.684 0.947 0.737 CB 1.188 20 residues pruned to eliminate duplicates Z: 9 10.094 1.922 0.365 0.856 0.875 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 21 12.980 1.886 0.465 0.570 0.900 0.650 CB 1.091 21 residues pruned to eliminate duplicates Z: 16 10.476 1.653 0.652 0.651 0.867 0.533 CB 0.993 11 residues pruned to eliminate duplicates Z: 7 8.417 1.537 0.374 0.691 1.000 0.667 CB 1.366 6 residues pruned to eliminate duplicates Z: 7 8.963 1.495 0.575 0.683 1.000 0.500 N 1.314 7 residues pruned to eliminate duplicates Z: 7 4.193 1.358 0.285 0.763 1.000 0.833 N 0.777 6 residues pruned to eliminate duplicates Z: 7 5.257 1.413 0.470 0.785 0.833 0.667 N 0.965 7 residues pruned to eliminate duplicates Z: 6 4.617 1.797 0.245 0.388 1.000 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 11 4.879 1.672 0.530 0.231 0.900 0.300 CB 0.917 11 residues pruned to eliminate duplicates Z: 9 5.705 1.809 0.198 0.313 1.000 0.500 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 4.974 1.758 0.421 0.437 1.000 0.333 CB 0.708 10 residues pruned to eliminate duplicates Z: 15 6.266 2.000 0.366 0.315 0.786 0.643 CB 0.957 15 residues pruned to eliminate duplicates Z: 10 9.443 2.124 0.355 0.413 1.000 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 10 4.994 2.073 0.298 0.246 1.000 0.444 CB 0.830 10 residues pruned to eliminate duplicates Z: 13 7.472 2.017 0.490 0.352 0.833 0.500 CB 1.011 13 residues pruned to eliminate duplicates Z: 13 6.721 2.071 0.190 0.395 0.917 0.583 CB 0.959 13 residues pruned to eliminate duplicates Z: 15 6.037 2.058 0.411 0.293 0.643 0.357 CB 1.090 15 residues pruned to eliminate duplicates Z: 11 3.102 2.008 0.136 0.210 0.700 0.200 CB 0.865 11 residues pruned to eliminate duplicates Z: 13 7.374 1.977 0.308 0.330 0.917 0.583 CB 1.081 13 residues pruned to eliminate duplicates Z: 16 8.378 1.981 0.251 0.316 0.933 0.400 CB 1.146 16 residues pruned to eliminate duplicates Z: 11 5.235 1.926 0.231 0.170 0.800 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 12 3.605 1.659 0.406 0.123 0.636 0.182 CB 1.176 Z: 14 14.364 1.727 0.627 0.707 1.000 0.923 O 1.175 14 residues pruned to eliminate duplicates Z: 10 7.744 1.673 0.296 0.460 1.000 0.667 O 1.240 10 residues pruned to eliminate duplicates Z: 8 8.353 1.903 0.385 0.328 1.000 0.571 O 1.447 20 residues pruned to eliminate duplicates Z: 10 6.148 1.747 0.350 0.221 0.889 0.444 N 1.355 10 residues pruned to eliminate duplicates Z: 10 6.976 1.761 0.288 0.292 1.000 0.444 CB 1.295 10 residues pruned to eliminate duplicates Z: 9 7.411 1.917 0.568 0.347 0.750 0.375 CB 1.373 9 residues pruned to eliminate duplicates Z: 16 13.545 1.944 0.666 0.544 0.800 0.400 CB 1.293 16 residues pruned to eliminate duplicates Z: 14 8.664 1.939 0.219 0.563 0.846 0.615 CB 1.130 14 residues pruned to eliminate duplicates Z: 40 17.398 1.806 0.325 0.496 0.872 0.513 CB 1.341 20 residues pruned to eliminate duplicates Z: 16 15.025 1.950 0.347 0.755 1.000 0.733 CB 1.178 16 residues pruned to eliminate duplicates Z: 20 15.728 1.895 0.388 0.665 0.895 0.684 CB 1.317 20 residues pruned to eliminate duplicates Z: 7 3.763 1.892 -0.021 0.311 0.833 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 19 14.759 1.897 0.402 0.620 0.944 0.667 CB 1.236 19 residues pruned to eliminate duplicates Z: 18 13.194 1.843 0.709 0.567 0.765 0.294 CB 1.245 18 residues pruned to eliminate duplicates Z: 18 18.612 1.950 0.472 0.683 1.000 0.706 CB 1.329 18 residues pruned to eliminate duplicates Z: 19 15.455 1.905 0.355 0.684 0.944 0.722 CB 1.263 19 residues pruned to eliminate duplicates Z: 17 18.023 1.984 0.459 0.730 1.000 0.750 CB 1.266 17 residues pruned to eliminate duplicates Z: 24 15.083 1.984 0.365 0.565 0.870 0.522 CB 1.254 32 residues pruned to eliminate duplicates Z: 15 17.415 2.004 0.510 0.743 0.929 0.500 CB 1.333 15 residues pruned to eliminate duplicates Z: 41 18.454 1.835 0.543 0.434 0.775 0.425 CB 1.424 41 residues pruned to eliminate duplicates Z: 19 19.918 1.937 0.610 0.668 0.944 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 15 16.781 2.025 0.564 0.806 0.929 0.643 CB 1.167 15 residues pruned to eliminate duplicates Z: 42 18.672 1.851 0.455 0.521 0.829 0.390 CB 1.280 42 residues pruned to eliminate duplicates Z: 37 15.741 1.910 0.426 0.457 0.778 0.417 CB 1.294 37 residues pruned to eliminate duplicates Z: 29 18.950 1.989 0.429 0.510 0.929 0.393 CB 1.344 29 residues pruned to eliminate duplicates Z: 14 7.672 1.797 0.355 0.343 0.769 0.385 CB 1.348 14 residues pruned to eliminate duplicates Z: 18 12.891 1.968 0.406 0.400 0.941 0.471 CB 1.333 18 residues pruned to eliminate duplicates Z: 26 12.967 1.938 0.537 0.459 0.800 0.280 CB 1.134 26 residues pruned to eliminate duplicates Z: 19 8.580 1.882 0.471 0.279 0.722 0.389 CB 1.297 19 residues pruned to eliminate duplicates Z: 30 14.771 1.931 0.496 0.459 0.828 0.379 CB 1.197 30 residues pruned to eliminate duplicates Z: 29 12.778 1.932 0.464 0.434 0.821 0.286 CB 1.113 29 residues pruned to eliminate duplicates Z: 14 7.433 2.010 0.197 0.370 0.923 0.308 CB 1.067 14 residues pruned to eliminate duplicates Z: 39 21.908 1.906 0.491 0.573 0.895 0.579 CB 1.303 54 residues pruned to eliminate duplicates Z: 7 7.817 1.703 0.169 0.697 1.000 0.500 O 1.338 7 residues pruned to eliminate duplicates Z: 18 8.696 1.902 0.422 0.350 0.765 0.529 CB 1.200 18 residues pruned to eliminate duplicates Z: 43 17.810 1.862 0.396 0.490 0.857 0.500 CB 1.245 43 residues pruned to eliminate duplicates Z: 12 11.306 1.754 0.370 0.721 0.818 0.545 N 1.420 12 residues pruned to eliminate duplicates Z: 41 20.531 1.859 0.597 0.535 0.825 0.425 CB 1.280 41 residues pruned to eliminate duplicates Z: 15 12.162 1.701 0.562 0.688 0.929 0.500 CB 1.109 15 residues pruned to eliminate duplicates Z: 16 9.237 1.831 0.456 0.398 0.733 0.333 CB 1.358 16 residues pruned to eliminate duplicates Z: 10 6.511 1.690 0.153 0.679 0.889 0.556 CB 1.063 10 residues pruned to eliminate duplicates Z: 8 9.890 1.892 0.584 0.640 0.714 0.429 CB 1.532 8 residues pruned to eliminate duplicates Z: 24 12.020 1.852 0.362 0.464 0.783 0.391 CB 1.317 24 residues pruned to eliminate duplicates Z: 26 12.760 1.804 0.426 0.430 0.800 0.560 CB 1.334 26 residues pruned to eliminate duplicates Z: 17 9.649 1.737 0.417 0.503 0.875 0.375 CB 1.117 17 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 7 E: 15 F: 16 G: 11 H: 20 I: 19 J: 14 K: 15 L: 16 M: 17 N: 10 O: 19 P: 12 Q: 22 R: 9 S: 72 T: 52 CC for partial structure against native data = 23.09 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.646 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.766, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.777, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.786, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.787, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.787, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.785, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.783, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2869 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.629 1.970 0.423 0.812 0.917 0.667 CB 1.167 B: 14 23.069 2.128 0.483 0.911 1.000 0.846 CB 1.436 C: 7 13.461 2.030 0.355 0.859 1.000 0.833 CB 1.470 D: 6 9.654 1.938 0.280 0.603 1.000 0.800 CB 1.578 E: 11 7.232 2.072 -0.173 0.793 1.000 0.800 CB 1.033 11 residues pruned to eliminate duplicates F: 15 23.172 2.058 0.728 0.791 0.929 0.357 N 1.452 G: 6 12.268 2.101 0.825 0.696 1.000 1.000 CB 1.197 H: 17 16.382 1.957 0.145 0.911 0.938 0.938 CB 1.382 I: 12 14.416 1.974 0.361 0.781 0.909 0.818 CB 1.390 12 residues pruned to eliminate duplicates J: 18 16.563 1.910 0.307 0.870 0.941 0.941 CB 1.248 17 residues pruned to eliminate duplicates K: 15 17.065 1.933 0.509 0.903 1.000 0.929 CB 1.114 L: 15 22.206 2.053 0.497 0.934 1.000 1.000 CB 1.346 14 residues pruned to eliminate duplicates M: 9 15.296 1.921 0.368 0.916 1.000 0.750 CB 1.453 9 residues pruned to eliminate duplicates N: 9 8.235 1.962 0.533 0.846 0.875 0.750 CB 0.822 O: 8 9.834 2.003 0.658 0.500 0.857 0.571 CB 1.306 P: 7 6.250 1.809 1.024 0.807 0.833 0.500 CB 0.640 8 residues pruned to eliminate duplicates Q: 16 17.284 1.836 0.335 0.865 1.000 0.867 CB 1.334 R: 8 3.378 1.931 0.099 0.296 0.857 0.571 CB 0.882 S: 18 13.954 1.954 0.007 0.829 0.941 0.882 CB 1.375 18 residues pruned to eliminate duplicates T: 10 18.773 1.966 0.784 0.882 1.000 0.889 CB 1.291 11 residues pruned to eliminate duplicates U: 13 12.578 1.877 0.419 0.776 1.000 0.417 CB 1.069 12 residues pruned to eliminate duplicates V: 14 10.096 2.015 0.637 0.798 0.846 0.692 CB 0.773 14 residues pruned to eliminate duplicates W: 13 9.889 2.124 0.493 0.437 0.833 0.583 CB 1.153 7 residues pruned to eliminate duplicates X: 15 19.697 1.905 0.489 0.909 1.000 0.857 CB 1.317 14 residues pruned to eliminate duplicates Y: 17 15.017 1.910 0.178 0.874 0.938 0.812 CB 1.295 17 residues pruned to eliminate duplicates Z: 16 23.349 2.023 0.649 0.889 1.000 0.667 CB 1.301 15 residues pruned to eliminate duplicates Z: 18 21.369 1.971 0.367 0.906 1.000 0.941 CB 1.368 18 residues pruned to eliminate duplicates Z: 6 12.550 2.044 0.703 0.474 1.000 0.800 CA 1.657 Z: 14 6.068 1.815 0.673 0.676 0.846 0.692 CB 0.557 Z: 16 20.899 2.067 0.526 0.917 1.000 0.933 CB 1.208 16 residues pruned to eliminate duplicates Z: 11 13.634 1.882 0.182 0.898 1.000 0.800 N 1.385 11 residues pruned to eliminate duplicates Z: 13 12.682 1.958 0.256 0.801 0.917 0.750 CB 1.249 13 residues pruned to eliminate duplicates Z: 14 21.221 2.109 0.574 0.894 0.923 0.769 CB 1.377 14 residues pruned to eliminate duplicates Z: 10 6.425 1.506 0.714 0.619 0.778 0.444 CB 0.954 Z: 13 18.140 1.696 0.828 0.823 1.000 0.750 CB 1.277 Z: 7 4.641 1.771 0.411 0.398 0.833 0.833 CB 1.013 Z: 12 9.188 1.957 0.408 0.806 0.909 0.909 CB 0.847 12 residues pruned to eliminate duplicates Z: 12 10.794 1.800 0.667 0.467 0.909 0.727 CB 1.234 Z: 15 15.490 1.937 0.261 0.786 1.000 0.643 CB 1.318 15 residues pruned to eliminate duplicates Z: 7 6.132 1.847 0.152 0.859 1.000 0.833 CB 0.866 Z: 10 10.761 1.946 0.570 0.885 0.889 0.889 N 0.954 10 residues pruned to eliminate duplicates Z: 7 4.503 2.100 0.264 0.833 1.000 0.667 CB 0.520 Z: 8 16.146 1.883 0.769 0.863 1.000 0.857 CB 1.344 8 residues pruned to eliminate duplicates Z: 9 5.246 1.559 0.360 0.563 0.875 0.375 CB 0.940 Z: 12 15.356 1.889 0.422 0.907 1.000 1.000 CB 1.225 Z: 16 18.527 1.990 0.195 0.934 1.000 0.933 CB 1.403 16 residues pruned to eliminate duplicates Z: 14 10.180 1.721 0.407 0.819 0.846 0.692 CB 1.045 11 residues pruned to eliminate duplicates Z: 17 18.990 1.740 0.612 0.848 1.000 0.875 CB 1.256 Z: 14 11.453 1.859 0.440 0.842 1.000 0.846 CB 0.884 Z: 8 6.098 1.675 0.448 0.850 1.000 1.000 CB 0.704 8 residues pruned to eliminate duplicates Z: 7 3.748 1.800 0.387 0.553 1.000 0.500 CB 0.582 7 residues pruned to eliminate duplicates Z: 12 4.178 1.702 0.095 0.472 0.909 0.636 CB 0.765 9 residues pruned to eliminate duplicates Z: 7 12.988 1.941 0.595 0.665 1.000 0.667 CB 1.470 Z: 10 5.583 1.658 0.645 0.255 0.778 0.556 CB 1.162 7 residues pruned to eliminate duplicates Z: 7 10.991 1.844 0.431 0.865 1.000 0.833 CB 1.246 Z: 18 21.085 1.859 0.494 0.901 1.000 0.882 CB 1.314 18 residues pruned to eliminate duplicates Z: 10 10.730 1.703 0.278 0.906 1.000 0.667 CB 1.169 Z: 7 7.635 1.924 0.451 0.399 1.000 0.667 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 6.998 1.567 0.934 0.461 0.857 0.429 N 1.059 Z: 7 6.056 1.721 0.200 0.836 1.000 0.833 CB 0.896 Z: 8 11.537 1.648 0.458 0.831 1.000 0.857 O 1.363 7 residues pruned to eliminate duplicates Z: 13 9.191 2.041 0.317 0.286 0.917 0.583 CB 1.370 Z: 10 10.414 1.689 0.227 0.859 0.889 0.778 O 1.387 6 1.409 1.732 0.160 0.800 0.800 0.600 CB 0.301 ? Z: 15 19.673 1.945 0.654 0.929 1.000 0.929 CB 1.144 15 residues pruned to eliminate duplicates Z: 9 10.412 1.677 0.361 0.815 1.000 0.875 O 1.227 10 residues pruned to eliminate duplicates Z: 16 11.969 1.939 0.050 0.885 0.933 0.933 CB 1.174 16 residues pruned to eliminate duplicates Z: 20 7.948 1.732 0.603 0.312 0.789 0.526 N 1.025 12 residues pruned to eliminate duplicates Z: 6 3.623 1.541 0.242 0.542 0.800 0.600 CB 1.015 Z: 8 7.999 1.906 0.411 0.868 1.000 0.857 CB 0.822 Z: 6 6.578 1.996 0.324 0.800 1.000 0.800 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 5.747 1.832 0.284 0.840 0.833 0.833 CB 0.893 8 residues pruned to eliminate duplicates Z: 11 10.280 1.642 0.492 0.886 1.000 0.700 CB 0.957 10 residues pruned to eliminate duplicates Z: 11 11.351 1.686 0.617 0.891 1.000 0.800 O 0.946 12 residues pruned to eliminate duplicates Z: 6 3.516 1.384 0.027 0.620 1.000 0.800 C 0.988 Z: 8 9.774 1.709 0.748 0.674 0.857 0.429 CB 1.228 Z: 7 5.328 1.977 -0.112 0.556 1.000 0.333 CB 1.174 Z: 13 14.906 2.115 0.083 0.906 1.000 0.917 CB 1.336 13 residues pruned to eliminate duplicates 6 1.719 1.434 0.407 0.468 0.800 0.400 CB 0.492 ? Z: 8 6.042 1.612 0.296 0.781 1.000 0.857 CB 0.854 7 residues pruned to eliminate duplicates Z: 9 7.887 2.047 0.613 0.773 0.875 0.625 CB 0.758 9 residues pruned to eliminate duplicates Z: 11 4.709 1.341 0.500 0.371 0.800 0.500 N 1.062 Z: 8 9.367 2.040 0.537 0.893 1.000 1.000 CB 0.810 14 residues pruned to eliminate duplicates Z: 7 10.366 1.705 0.727 0.803 1.000 0.500 CB 1.103 Z: 14 21.122 2.043 0.586 0.917 1.000 0.923 CB 1.276 15 residues pruned to eliminate duplicates Z: 6 2.811 1.728 0.156 0.432 0.800 0.400 CB 0.844 Z: 12 13.414 1.820 0.377 0.874 1.000 0.636 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 3.567 1.884 0.189 0.246 0.667 0.667 CB 1.307 Z: 13 6.890 1.522 0.191 0.632 1.000 0.417 CB 0.970 Z: 15 11.393 1.676 0.730 0.504 0.786 0.500 N 1.330 11 residues pruned to eliminate duplicates Z: 12 13.514 1.919 0.328 0.918 1.000 0.909 CB 1.128 12 residues pruned to eliminate duplicates Z: 16 7.524 1.821 0.602 0.399 0.733 0.333 CB 1.009 16 residues pruned to eliminate duplicates 7 1.581 1.269 0.575 0.813 0.833 0.667 CB 0.295 ? Z: 17 8.339 1.758 0.331 0.614 0.938 0.688 CB 0.853 10 residues pruned to eliminate duplicates Z: 11 7.398 1.585 0.422 0.663 0.900 0.600 CB 0.992 9 residues pruned to eliminate duplicates 9 1.862 1.467 0.464 0.244 0.500 0.500 N 0.824 ? Z: 13 18.292 1.761 0.975 0.831 1.000 0.833 CB 1.141 13 residues pruned to eliminate duplicates Z: 8 4.976 1.415 0.390 0.451 0.857 0.429 CB 1.174 5 residues pruned to eliminate duplicates Z: 12 8.870 1.891 0.537 0.470 0.909 0.727 CB 1.043 12 residues pruned to eliminate duplicates Z: 12 8.758 1.961 0.581 0.797 0.818 0.636 CB 0.803 12 residues pruned to eliminate duplicates Z: 11 11.382 1.782 0.269 0.851 1.000 1.000 CB 1.178 10 residues pruned to eliminate duplicates Z: 9 4.564 2.091 0.134 0.497 1.000 0.875 CB 0.682 11 residues pruned to eliminate duplicates Z: 9 5.354 1.961 0.396 0.496 0.875 0.625 CB 0.793 9 residues pruned to eliminate duplicates Z: 8 4.795 1.403 0.228 0.626 0.857 0.571 CB 1.090 7 residues pruned to eliminate duplicates Z: 7 15.582 1.881 0.855 0.881 1.000 0.667 CB 1.320 7 residues pruned to eliminate duplicates Z: 17 17.089 1.925 0.718 0.747 0.875 0.625 N 1.184 17 residues pruned to eliminate duplicates Z: 11 3.698 1.645 0.250 0.378 0.600 0.400 N 1.079 Z: 14 9.239 1.986 0.463 0.330 0.769 0.538 CB 1.381 13 residues pruned to eliminate duplicates Z: 14 16.455 1.990 0.216 0.915 1.000 1.000 CB 1.333 14 residues pruned to eliminate duplicates Z: 15 18.741 2.049 0.499 0.877 1.000 0.857 CB 1.185 15 residues pruned to eliminate duplicates Z: 6 2.459 1.399 0.028 0.270 0.800 0.200 CB 1.242 Z: 16 8.092 1.943 0.349 0.353 0.733 0.600 CB 1.274 14 residues pruned to eliminate duplicates Z: 10 10.873 1.670 0.695 0.765 0.889 0.667 O 1.138 10 residues pruned to eliminate duplicates Z: 7 2.107 1.424 0.701 0.266 0.500 0.333 N 0.927 7 1.273 1.481 0.651 0.285 0.667 0.500 CB 0.406 ? Z: 6 2.214 1.515 0.191 0.336 0.800 0.400 O 0.821 Z: 14 17.950 1.836 0.504 0.877 1.000 1.000 CB 1.310 14 residues pruned to eliminate duplicates Z: 11 12.270 1.914 0.604 0.835 0.900 0.400 CB 1.052 11 residues pruned to eliminate duplicates Z: 9 6.548 1.777 0.231 0.299 0.875 0.625 CB 1.513 Z: 12 15.062 1.748 0.339 0.912 1.000 1.000 N 1.375 12 residues pruned to eliminate duplicates Z: 6 2.376 1.523 0.684 0.332 0.400 0.400 C 1.245 Z: 16 13.473 1.529 0.523 0.778 1.000 0.600 O 1.169 9 residues pruned to eliminate duplicates Z: 6 2.521 1.585 0.007 0.532 0.800 0.600 CB 0.855 Z: 7 3.766 1.573 -0.098 0.493 1.000 0.667 CB 1.092 Z: 10 17.584 2.142 0.474 0.845 1.000 0.778 N 1.380 10 residues pruned to eliminate duplicates Z: 7 2.049 1.752 -0.032 0.401 0.667 0.500 CB 0.821 Z: 11 7.982 1.756 0.264 0.604 0.900 0.800 CB 1.144 11 residues pruned to eliminate duplicates Z: 7 8.464 1.861 0.131 0.885 1.000 1.000 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 9.436 2.078 0.495 0.644 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates Z: 11 4.264 1.615 0.190 0.597 0.800 0.600 CB 0.800 11 residues pruned to eliminate duplicates Z: 6 6.463 1.354 0.994 0.825 1.000 1.000 CB 0.808 Z: 7 4.966 1.620 0.718 0.507 1.000 0.667 CB 0.724 Z: 7 7.368 1.378 1.083 0.826 1.000 0.667 N 0.790 6 residues pruned to eliminate duplicates Z: 7 5.617 1.445 0.599 0.519 0.833 0.667 N 1.168 Z: 8 7.464 2.038 0.453 0.816 0.857 0.857 CB 0.844 8 residues pruned to eliminate duplicates Z: 12 10.511 1.950 0.772 0.435 0.818 0.545 N 1.198 12 residues pruned to eliminate duplicates Z: 8 5.543 1.608 0.503 0.744 1.000 0.714 CB 0.697 Z: 6 4.473 1.917 0.088 0.855 0.800 0.800 CB 0.885 6 residues pruned to eliminate duplicates Z: 11 9.531 1.754 0.573 0.507 0.800 0.500 CB 1.356 11 residues pruned to eliminate duplicates 6 0.716 1.255 1.138 0.476 0.800 0.600 CB 0.153 ? Z: 8 6.889 1.572 0.768 0.416 1.000 0.714 N 1.022 Z: 12 10.493 1.870 0.113 0.715 0.909 0.727 CB 1.376 12 residues pruned to eliminate duplicates Z: 8 9.180 1.595 0.472 0.865 1.000 0.857 CB 1.083 8 residues pruned to eliminate duplicates Z: 7 9.722 1.635 0.778 0.844 1.000 0.667 N 1.016 8 residues pruned to eliminate duplicates Z: 7 11.317 1.734 0.362 0.784 1.000 0.833 CA 1.525 6 residues pruned to eliminate duplicates Z: 13 9.606 2.096 0.397 0.490 0.833 0.667 CB 1.149 16 residues pruned to eliminate duplicates Z: 7 3.739 1.684 0.203 0.515 0.833 0.167 N 0.891 Z: 16 8.572 1.746 0.349 0.575 0.800 0.600 CB 1.093 16 residues pruned to eliminate duplicates Z: 8 2.814 1.563 0.570 0.254 0.714 0.286 CB 0.804 Z: 14 20.621 2.002 0.678 0.842 1.000 0.846 CB 1.269 14 residues pruned to eliminate duplicates Z: 7 2.346 1.416 0.523 0.366 0.667 0.667 CB 0.770 Z: 6 4.687 1.913 0.192 0.573 1.000 0.600 CB 0.857 5 residues pruned to eliminate duplicates Z: 11 10.961 1.808 0.304 0.855 0.900 0.900 CB 1.206 11 residues pruned to eliminate duplicates Z: 9 8.188 1.705 0.276 0.849 0.875 0.750 CB 1.127 9 residues pruned to eliminate duplicates Z: 10 3.279 1.534 0.024 0.479 0.778 0.333 CB 0.914 Z: 7 8.574 1.699 0.532 0.677 1.000 0.833 CB 1.143 8 residues pruned to eliminate duplicates Z: 14 6.594 1.789 0.280 0.747 0.846 0.462 CB 0.757 7 residues pruned to eliminate duplicates Z: 7 3.023 1.516 0.230 0.291 0.833 0.500 N 1.004 Z: 8 6.192 2.030 0.141 0.574 0.714 0.429 CB 1.317 8 residues pruned to eliminate duplicates Z: 7 4.436 1.442 0.399 0.593 0.833 0.500 N 0.986 Z: 9 16.497 1.730 0.659 0.850 1.000 0.875 CB 1.506 8 residues pruned to eliminate duplicates Z: 6 2.521 1.541 -0.129 0.495 0.800 0.600 CB 1.056 Z: 7 4.205 1.610 0.680 0.308 0.667 0.500 CB 1.177 Z: 17 19.086 1.797 0.558 0.838 1.000 0.875 CB 1.274 17 residues pruned to eliminate duplicates Z: 8 5.628 1.740 0.223 0.533 1.000 0.714 CB 0.968 8 residues pruned to eliminate duplicates Z: 10 3.346 1.711 0.475 0.280 0.778 0.333 CB 0.729 10 residues pruned to eliminate duplicates 6 1.945 1.402 0.170 0.288 0.600 0.400 N 1.123 ? Z: 6 6.249 1.722 1.188 0.716 0.600 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 12 14.515 1.753 0.490 0.893 1.000 1.000 CB 1.203 12 residues pruned to eliminate duplicates Z: 7 10.486 1.882 0.435 0.871 1.000 1.000 CB 1.157 7 residues pruned to eliminate duplicates Z: 7 5.339 1.777 0.223 0.849 1.000 1.000 CB 0.744 Z: 7 2.537 1.542 0.522 0.283 0.833 0.667 CB 0.676 Z: 28 7.876 1.855 0.261 0.381 0.741 0.556 CB 0.993 21 residues pruned to eliminate duplicates 7 0.963 1.230 0.186 0.271 0.667 0.333 CB 0.525 ? Z: 16 9.666 1.990 0.626 0.444 0.867 0.600 CB 0.943 14 residues pruned to eliminate duplicates 6 1.961 1.818 0.024 0.356 0.800 0.600 CB 0.688 ? Z: 8 8.505 1.587 0.571 0.840 1.000 1.000 CB 0.962 6 residues pruned to eliminate duplicates Z: 12 8.072 1.522 0.624 0.423 0.818 0.455 N 1.303 7 residues pruned to eliminate duplicates Z: 12 12.306 1.763 0.824 0.613 0.909 0.636 CB 1.141 12 residues pruned to eliminate duplicates Z: 8 7.122 1.795 0.303 0.597 1.000 0.571 CB 1.049 Z: 7 4.758 1.599 0.254 0.370 1.000 0.667 CB 1.114 Z: 9 6.474 1.817 0.559 0.454 0.875 0.625 CB 0.968 Z: 7 2.146 1.273 0.166 0.467 0.833 0.333 CB 0.733 Z: 8 3.026 1.510 0.548 0.095 0.857 0.286 N 0.959 Z: 13 13.584 2.072 0.275 0.894 0.917 0.833 CB 1.162 13 residues pruned to eliminate duplicates Z: 9 6.760 1.727 0.133 0.706 1.000 0.875 CB 1.013 7 residues pruned to eliminate duplicates Z: 6 4.101 1.555 0.890 0.490 0.800 0.400 CB 0.788 6 1.728 1.225 0.268 0.291 0.800 0.600 CA 0.787 ? Z: 7 2.973 1.444 0.366 0.420 0.667 0.667 CB 1.002 6 1.052 1.288 0.661 0.399 0.600 0.600 CB 0.408 ? Using tripeptides from previous cycle as seeds Z: 7 8.277 2.085 0.484 0.518 0.833 0.500 CB 1.288 7 residues pruned to eliminate duplicates Z: 8 7.194 1.914 0.562 0.488 0.714 0.429 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 5.730 1.956 0.376 0.725 0.833 0.833 CB 0.851 7 residues pruned to eliminate duplicates Z: 6 6.791 2.219 0.250 0.600 0.800 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 8 6.668 1.935 0.489 0.403 0.714 0.286 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 6.416 1.926 0.244 0.341 0.857 0.429 CB 1.405 8 residues pruned to eliminate duplicates Z: 10 5.624 1.808 0.256 0.404 0.778 0.333 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 6.790 1.621 0.251 0.831 0.857 0.857 CB 1.110 8 residues pruned to eliminate duplicates Z: 13 6.668 1.496 0.477 0.516 0.833 0.500 CB 1.028 11 residues pruned to eliminate duplicates Z: 9 5.026 1.426 0.343 0.799 1.000 0.875 CB 0.714 9 residues pruned to eliminate duplicates Z: 14 4.218 1.500 0.282 0.377 0.692 0.385 CB 1.002 7 residues pruned to eliminate duplicates Z: 9 7.342 1.399 0.388 0.811 1.000 0.875 CB 1.019 9 residues pruned to eliminate duplicates Z: 11 6.171 1.724 0.421 0.474 0.900 0.300 CB 0.909 11 residues pruned to eliminate duplicates Z: 8 3.830 1.500 0.367 0.343 0.714 0.286 CB 1.173 8 residues pruned to eliminate duplicates Z: 9 5.754 1.500 0.490 0.374 0.875 0.500 CB 1.189 9 residues pruned to eliminate duplicates Z: 15 10.903 1.822 0.237 0.736 1.000 0.786 CB 1.046 15 residues pruned to eliminate duplicates Z: 15 13.939 1.908 0.382 0.710 0.857 0.714 CB 1.362 19 residues pruned to eliminate duplicates Z: 11 13.836 1.839 0.485 0.852 1.000 0.800 CB 1.186 11 residues pruned to eliminate duplicates Z: 11 4.970 1.888 0.148 0.370 0.700 0.400 CB 1.190 11 residues pruned to eliminate duplicates Z: 16 14.054 1.780 0.501 0.582 0.933 0.600 CB 1.345 16 residues pruned to eliminate duplicates Z: 19 11.881 1.795 0.571 0.583 0.778 0.667 CB 1.179 19 residues pruned to eliminate duplicates Z: 16 13.065 1.882 0.356 0.707 0.933 0.600 CB 1.173 16 residues pruned to eliminate duplicates Z: 12 13.181 1.803 0.606 0.843 0.818 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 16 11.198 1.796 0.531 0.591 0.933 0.600 CB 1.032 16 residues pruned to eliminate duplicates Z: 9 7.335 1.663 0.794 0.597 1.000 0.500 CB 0.792 9 residues pruned to eliminate duplicates Z: 18 7.006 1.658 0.727 0.317 0.647 0.471 CB 1.122 18 residues pruned to eliminate duplicates Z: 19 12.488 1.788 0.569 0.551 0.833 0.389 CB 1.198 19 residues pruned to eliminate duplicates Z: 8 6.149 1.863 0.376 0.572 0.857 0.286 CB 0.987 9 residues pruned to eliminate duplicates Z: 6 6.417 1.767 0.289 0.661 0.800 0.400 CB 1.357 6 residues pruned to eliminate duplicates Z: 14 8.737 2.018 0.388 0.549 0.846 0.692 CB 0.975 14 residues pruned to eliminate duplicates Z: 17 8.059 1.996 0.281 0.438 0.812 0.688 CB 1.034 17 residues pruned to eliminate duplicates Z: 14 11.516 2.111 0.734 0.503 0.769 0.538 CB 1.131 14 residues pruned to eliminate duplicates Z: 17 10.432 2.055 0.479 0.444 0.812 0.562 CB 1.119 17 residues pruned to eliminate duplicates Z: 14 11.248 2.118 0.460 0.474 0.846 0.538 CB 1.224 14 residues pruned to eliminate duplicates Z: 15 13.209 2.088 0.578 0.473 1.000 0.571 CB 1.102 15 residues pruned to eliminate duplicates Z: 14 12.879 2.133 0.538 0.479 0.923 0.769 CB 1.205 14 residues pruned to eliminate duplicates Z: 13 11.763 2.162 0.395 0.465 1.000 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 13 12.156 2.192 0.477 0.524 0.917 0.667 CB 1.155 13 residues pruned to eliminate duplicates Z: 14 10.724 2.121 0.499 0.488 0.846 0.538 CB 1.119 14 residues pruned to eliminate duplicates Z: 15 10.510 2.104 0.657 0.468 0.786 0.571 CB 1.059 15 residues pruned to eliminate duplicates Z: 19 12.094 2.032 0.486 0.415 0.833 0.500 CB 1.238 18 residues pruned to eliminate duplicates Z: 10 11.779 1.730 0.428 0.688 1.000 0.778 CB 1.339 10 residues pruned to eliminate duplicates Z: 9 11.454 1.886 0.326 0.589 1.000 0.750 CB 1.487 9 residues pruned to eliminate duplicates Z: 9 7.815 1.840 0.238 0.564 0.875 0.375 CB 1.302 9 residues pruned to eliminate duplicates Z: 7 12.159 2.026 0.455 0.679 1.000 0.833 CB 1.429 7 residues pruned to eliminate duplicates Z: 10 9.085 1.844 0.641 0.569 0.778 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 10 9.068 1.687 0.736 0.591 0.778 0.556 CA 1.216 10 residues pruned to eliminate duplicates Z: 11 7.706 1.780 0.359 0.588 0.800 0.700 CB 1.158 10 residues pruned to eliminate duplicates Z: 10 15.258 1.669 0.747 0.864 1.000 0.889 CB 1.279 11 residues pruned to eliminate duplicates Z: 10 13.583 1.678 0.763 0.815 1.000 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 6 5.270 1.901 0.222 0.351 0.800 0.400 N 1.491 Z: 6 6.897 1.933 0.178 0.640 1.000 0.400 N 1.188 11 residues pruned to eliminate duplicates Z: 17 19.817 1.978 0.492 0.762 0.938 0.688 CB 1.419 16 residues pruned to eliminate duplicates Z: 7 6.959 2.025 0.832 0.574 0.667 0.333 N 1.069 8 residues pruned to eliminate duplicates Z: 16 22.154 2.014 0.522 0.840 0.933 0.733 N 1.492 16 residues pruned to eliminate duplicates Z: 13 13.441 2.025 0.531 0.777 0.833 0.667 N 1.176 13 residues pruned to eliminate duplicates Z: 24 18.090 1.914 0.394 0.641 0.913 0.522 CB 1.357 17 residues pruned to eliminate duplicates Z: 13 17.786 2.051 0.498 0.883 0.833 0.833 N 1.451 20 residues pruned to eliminate duplicates Z: 13 22.253 2.024 0.585 0.895 1.000 0.750 N 1.436 12 residues pruned to eliminate duplicates Z: 12 22.424 2.147 0.438 0.899 1.000 0.909 N 1.565 12 residues pruned to eliminate duplicates Z: 14 13.667 2.115 0.437 0.535 0.923 0.615 CB 1.306 14 residues pruned to eliminate duplicates Z: 14 12.373 2.066 0.237 0.654 0.923 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 12 8.823 2.126 0.208 0.579 0.818 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 18 11.047 1.943 0.267 0.626 0.824 0.471 CB 1.174 14 residues pruned to eliminate duplicates Z: 15 17.542 1.973 0.396 0.783 0.929 0.571 N 1.429 15 residues pruned to eliminate duplicates Z: 16 15.920 2.108 0.347 0.679 0.867 0.600 CB 1.417 17 residues pruned to eliminate duplicates Z: 8 3.210 1.465 0.267 0.387 0.714 0.429 N 1.032 Z: 9 6.227 1.701 0.541 0.561 0.750 0.000 CB 1.056 7 residues pruned to eliminate duplicates Z: 8 4.357 1.774 -0.016 0.658 0.714 0.143 N 1.140 8 residues pruned to eliminate duplicates Z: 7 3.936 1.698 0.199 0.350 0.833 0.167 CB 1.114 7 residues pruned to eliminate duplicates Z: 8 3.632 1.744 0.300 0.402 0.571 0.143 CB 1.174 8 residues pruned to eliminate duplicates Z: 14 10.986 1.779 0.334 0.571 0.846 0.692 N 1.417 14 residues pruned to eliminate duplicates Z: 15 13.462 1.749 0.554 0.541 0.929 0.500 N 1.370 24 residues pruned to eliminate duplicates Z: 8 15.473 1.703 0.845 0.735 1.000 0.714 CA 1.507 11 residues pruned to eliminate duplicates Z: 6 11.215 1.909 0.990 0.626 0.800 0.800 CB 1.466 6 residues pruned to eliminate duplicates Z: 12 9.789 1.703 0.502 0.526 0.909 0.727 CB 1.237 12 residues pruned to eliminate duplicates Z: 10 11.065 1.885 0.562 0.680 1.000 0.556 CB 1.062 9 residues pruned to eliminate duplicates Z: 7 14.120 1.968 0.668 0.873 1.000 1.000 CB 1.280 7 residues pruned to eliminate duplicates Z: 12 6.982 1.710 0.492 0.543 0.909 0.818 CB 0.870 12 residues pruned to eliminate duplicates Z: 10 8.102 1.742 0.205 0.583 1.000 0.444 N 1.189 Z: 12 11.763 1.804 0.316 0.911 0.909 0.909 CB 1.165 24 residues pruned to eliminate duplicates Z: 13 8.600 1.726 0.378 0.773 0.750 0.750 CB 1.093 13 residues pruned to eliminate duplicates Z: 15 12.438 1.817 0.346 0.745 0.929 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 11 14.198 1.971 0.303 0.898 1.000 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 16.828 1.991 0.461 0.854 1.000 0.444 CB 1.425 10 residues pruned to eliminate duplicates Z: 11 13.507 1.941 0.363 0.866 1.000 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 13 11.223 1.901 0.478 0.835 0.833 0.583 CB 1.037 13 residues pruned to eliminate duplicates Z: 12 12.802 1.944 0.319 0.751 0.909 0.455 CB 1.324 12 residues pruned to eliminate duplicates Z: 13 15.041 1.895 0.353 0.869 1.000 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 16 13.286 1.699 0.461 0.766 0.933 0.533 CB 1.169 16 residues pruned to eliminate duplicates Z: 16 12.865 1.731 0.369 0.748 0.933 0.467 CB 1.204 16 residues pruned to eliminate duplicates Z: 13 7.582 1.589 0.475 0.430 0.917 0.667 CB 1.095 Z: 6 8.857 1.771 0.626 0.696 1.000 0.600 CB 1.150 8 residues pruned to eliminate duplicates Z: 6 4.997 1.545 0.725 0.727 1.000 0.600 CB 0.684 6 residues pruned to eliminate duplicates Z: 15 6.038 1.558 0.468 0.469 0.786 0.357 CB 0.927 17 residues pruned to eliminate duplicates Z: 9 8.987 1.584 0.745 0.589 0.875 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 15 19.954 1.956 0.407 0.910 1.000 0.929 CB 1.375 15 residues pruned to eliminate duplicates Z: 10 12.986 1.996 0.397 0.761 0.889 0.778 CB 1.385 10 residues pruned to eliminate duplicates Z: 15 18.649 2.023 0.330 0.865 1.000 0.929 CB 1.358 15 residues pruned to eliminate duplicates Z: 14 19.713 1.987 0.494 0.896 1.000 0.923 CB 1.319 14 residues pruned to eliminate duplicates Z: 16 20.232 2.000 0.601 0.751 0.933 0.667 CB 1.397 17 residues pruned to eliminate duplicates Z: 16 17.792 1.886 0.675 0.874 0.867 0.467 CB 1.221 16 residues pruned to eliminate duplicates Z: 15 17.962 2.007 0.565 0.734 0.929 0.643 CB 1.334 15 residues pruned to eliminate duplicates Z: 16 16.050 1.846 0.789 0.711 0.933 0.800 CB 1.110 17 residues pruned to eliminate duplicates Z: 7 9.868 1.973 0.402 0.763 1.000 0.833 CB 1.154 7 residues pruned to eliminate duplicates Z: 14 20.478 2.061 0.488 0.875 1.000 0.769 CB 1.347 14 residues pruned to eliminate duplicates Z: 16 16.343 1.977 0.546 0.745 0.867 0.800 CB 1.279 16 residues pruned to eliminate duplicates Z: 15 22.866 2.024 0.542 0.859 1.000 0.857 CB 1.441 15 residues pruned to eliminate duplicates Z: 13 15.513 1.849 0.504 0.647 1.000 0.750 CB 1.405 12 residues pruned to eliminate duplicates Z: 15 26.050 1.946 0.873 0.864 1.000 0.786 CB 1.401 15 residues pruned to eliminate duplicates Z: 9 15.851 1.900 0.565 0.854 1.000 0.875 CB 1.391 9 residues pruned to eliminate duplicates Z: 10 12.008 1.951 0.335 0.568 1.000 0.778 CB 1.438 10 residues pruned to eliminate duplicates Z: 14 11.947 1.761 0.433 0.549 0.923 0.769 CB 1.357 14 residues pruned to eliminate duplicates Z: 10 12.834 1.857 0.352 0.662 1.000 0.889 CB 1.466 10 residues pruned to eliminate duplicates Z: 11 9.810 1.902 0.327 0.595 0.900 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 9 11.998 1.988 0.987 0.676 0.750 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 6.784 1.844 0.472 0.651 0.900 0.500 CB 0.763 11 residues pruned to eliminate duplicates Z: 16 11.437 1.662 0.683 0.544 0.800 0.400 CB 1.264 16 residues pruned to eliminate duplicates Z: 11 11.282 1.848 0.762 0.766 0.700 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 18 11.016 1.687 0.732 0.587 0.824 0.529 CB 1.022 18 residues pruned to eliminate duplicates Z: 15 11.028 1.687 1.153 0.630 0.714 0.214 CB 1.005 15 residues pruned to eliminate duplicates Z: 14 8.688 1.692 0.807 0.536 0.769 0.615 CB 0.989 14 residues pruned to eliminate duplicates Z: 6 2.696 1.524 0.585 0.556 0.800 0.400 CB 0.591 6 residues pruned to eliminate duplicates Z: 7 3.654 1.560 0.285 0.683 0.833 0.500 CB 0.755 7 residues pruned to eliminate duplicates Z: 10 7.536 1.774 0.549 0.404 0.778 0.444 CB 1.300 7 residues pruned to eliminate duplicates Z: 8 7.167 1.561 0.362 0.571 1.000 0.571 N 1.189 8 residues pruned to eliminate duplicates Z: 8 8.381 1.878 0.556 0.509 0.714 0.429 O 1.504 8 residues pruned to eliminate duplicates Z: 11 8.097 1.791 0.349 0.442 1.000 0.500 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 7.198 1.824 0.840 0.376 1.000 0.714 CB 0.925 8 residues pruned to eliminate duplicates Z: 9 11.019 1.866 0.436 0.749 0.875 0.625 CB 1.331 9 residues pruned to eliminate duplicates Z: 11 8.486 1.759 0.410 0.440 1.000 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 7.745 1.641 0.672 0.814 1.000 0.857 CB 0.812 8 residues pruned to eliminate duplicates Z: 8 18.112 2.071 0.679 0.884 1.000 0.857 CB 1.422 9 residues pruned to eliminate duplicates Z: 18 15.298 1.886 0.325 0.827 0.941 0.765 CB 1.189 18 residues pruned to eliminate duplicates Z: 15 14.138 2.089 -0.023 0.867 0.929 0.857 CB 1.458 15 residues pruned to eliminate duplicates Z: 16 14.365 1.995 0.337 0.779 0.867 0.600 CB 1.254 16 residues pruned to eliminate duplicates Z: 22 16.927 1.866 0.395 0.696 0.857 0.571 CB 1.384 22 residues pruned to eliminate duplicates Z: 19 16.645 2.007 0.456 0.760 0.833 0.667 CB 1.278 19 residues pruned to eliminate duplicates Z: 20 17.718 1.916 0.722 0.742 0.842 0.421 CB 1.178 19 residues pruned to eliminate duplicates Z: 14 19.761 1.985 0.662 0.865 0.923 0.769 CB 1.319 14 residues pruned to eliminate duplicates Z: 17 21.771 2.083 0.552 0.856 0.875 0.812 CB 1.420 18 residues pruned to eliminate duplicates Z: 17 23.897 1.981 0.529 0.910 1.000 0.938 N 1.399 17 residues pruned to eliminate duplicates Z: 18 16.700 1.926 0.360 0.858 0.941 0.824 CB 1.209 18 residues pruned to eliminate duplicates Z: 20 18.485 1.903 0.513 0.758 0.895 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 18 19.043 2.023 0.566 0.821 0.882 0.765 CB 1.251 18 residues pruned to eliminate duplicates Z: 17 21.829 2.039 0.474 0.894 0.938 0.750 CB 1.390 17 residues pruned to eliminate duplicates Z: 18 9.264 1.844 0.281 0.544 0.824 0.588 CB 1.106 18 residues pruned to eliminate duplicates Z: 17 24.232 2.016 0.525 0.901 1.000 0.875 CB 1.406 17 residues pruned to eliminate duplicates Z: 20 21.202 1.853 0.640 0.858 1.000 0.421 N 1.179 19 residues pruned to eliminate duplicates Z: 11 13.398 1.760 0.347 0.877 1.000 1.000 CB 1.298 12 residues pruned to eliminate duplicates Z: 9 11.141 1.776 0.586 0.844 1.000 0.750 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 7.372 1.936 0.304 0.745 0.857 0.857 CB 1.034 8 residues pruned to eliminate duplicates Z: 8 6.718 1.867 0.250 0.646 1.000 0.571 CB 0.949 8 residues pruned to eliminate duplicates Z: 17 8.653 1.746 0.245 0.530 0.812 0.562 CB 1.190 16 residues pruned to eliminate duplicates Z: 9 8.522 1.760 0.550 0.797 0.750 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 9.398 1.915 0.382 0.749 0.857 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 11 11.284 1.752 0.560 0.778 0.800 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 12 10.654 1.639 0.498 0.757 0.818 0.545 CB 1.272 12 residues pruned to eliminate duplicates 6 1.713 1.410 0.636 0.450 0.600 0.600 O 0.582 ? Z: 8 6.489 1.967 0.442 0.329 1.000 0.857 CB 1.042 9 residues pruned to eliminate duplicates Z: 7 10.083 1.795 0.997 0.540 1.000 0.500 CB 1.104 Z: 11 13.564 1.734 0.824 0.681 1.000 0.900 CB 1.148 18 residues pruned to eliminate duplicates Z: 14 11.008 2.033 0.680 0.421 0.769 0.769 CB 1.261 14 residues pruned to eliminate duplicates Z: 17 12.610 2.035 0.466 0.363 0.938 0.750 CB 1.307 17 residues pruned to eliminate duplicates Z: 14 10.751 2.002 0.521 0.582 0.923 0.692 CB 0.981 14 residues pruned to eliminate duplicates Z: 16 11.220 1.891 0.587 0.585 0.933 0.600 CB 0.953 16 residues pruned to eliminate duplicates Z: 14 14.332 2.059 0.667 0.609 0.923 0.769 CB 1.131 14 residues pruned to eliminate duplicates Z: 14 12.830 1.837 0.527 0.831 1.000 0.769 CB 0.953 14 residues pruned to eliminate duplicates Z: 9 12.720 1.861 0.843 0.741 1.000 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 6.657 1.706 0.390 0.725 0.857 0.714 CB 1.010 9 residues pruned to eliminate duplicates Z: 7 7.575 1.680 0.324 0.818 1.000 0.667 O 1.055 7 residues pruned to eliminate duplicates Z: 20 9.209 1.922 0.374 0.526 0.789 0.316 CB 0.987 20 residues pruned to eliminate duplicates Z: 19 13.074 1.930 0.568 0.637 0.833 0.556 CB 1.075 18 residues pruned to eliminate duplicates Z: 12 7.379 1.526 0.664 0.858 0.909 0.636 CB 0.710 10 residues pruned to eliminate duplicates Z: 9 6.268 1.361 0.780 0.755 0.875 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 15 7.748 1.699 0.567 0.437 1.000 0.429 CB 0.830 8 residues pruned to eliminate duplicates Z: 14 13.159 1.741 0.741 0.879 0.769 0.692 CB 1.135 14 residues pruned to eliminate duplicates Z: 7 5.293 1.473 -0.010 0.827 1.000 0.500 N 1.116 Z: 7 4.980 1.364 0.244 0.847 1.000 0.833 N 0.889 7 residues pruned to eliminate duplicates Z: 11 6.433 1.589 0.539 0.303 0.800 0.300 N 1.295 6 residues pruned to eliminate duplicates Z: 6 5.300 1.452 0.241 0.780 1.000 0.800 N 1.028 6 residues pruned to eliminate duplicates Z: 9 5.228 1.586 0.260 0.477 0.875 0.625 CB 1.082 9 residues pruned to eliminate duplicates Z: 7 7.170 1.401 0.790 0.860 1.000 0.667 N 0.859 7 residues pruned to eliminate duplicates Z: 19 9.542 1.908 0.322 0.517 0.833 0.500 CB 1.052 12 residues pruned to eliminate duplicates Z: 7 2.666 1.775 -0.143 0.535 0.667 0.500 CB 1.037 7 residues pruned to eliminate duplicates Z: 15 5.464 1.946 0.196 0.288 0.714 0.071 CB 1.114 19 residues pruned to eliminate duplicates Z: 8 5.438 1.433 0.599 0.613 0.857 0.857 O 0.940 8 residues pruned to eliminate duplicates Z: 21 6.110 1.834 0.208 0.254 0.800 0.400 CB 1.023 21 residues pruned to eliminate duplicates Z: 27 9.079 1.943 0.158 0.323 0.808 0.462 CB 1.190 27 residues pruned to eliminate duplicates Z: 9 3.418 1.749 0.036 0.155 0.750 0.375 CB 1.357 9 residues pruned to eliminate duplicates Z: 13 3.664 1.969 -0.061 0.179 0.750 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 9 3.573 1.895 -0.002 0.305 0.750 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 13 4.005 1.920 0.047 0.206 0.750 0.500 CB 1.086 13 residues pruned to eliminate duplicates Z: 9 3.647 1.735 0.140 0.244 0.750 0.250 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 3.882 1.722 0.270 0.186 0.778 0.333 CB 1.108 10 residues pruned to eliminate duplicates Z: 17 11.417 1.664 0.573 0.476 0.938 0.438 CB 1.192 17 residues pruned to eliminate duplicates Z: 13 8.038 1.742 0.527 0.456 0.833 0.417 CB 1.095 13 residues pruned to eliminate duplicates Z: 10 9.338 1.851 0.382 0.474 0.889 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 27 12.075 1.873 0.322 0.351 0.846 0.385 CB 1.328 27 residues pruned to eliminate duplicates Z: 12 12.032 1.808 0.517 0.674 0.818 0.636 O 1.377 12 residues pruned to eliminate duplicates Z: 29 11.570 1.847 0.357 0.324 0.857 0.571 CB 1.235 29 residues pruned to eliminate duplicates Z: 24 7.907 1.925 0.237 0.343 0.783 0.522 CB 1.049 24 residues pruned to eliminate duplicates Z: 22 10.571 1.698 0.705 0.321 0.857 0.476 CB 1.131 22 residues pruned to eliminate duplicates Z: 12 3.341 1.633 0.350 0.153 0.545 0.364 N 1.283 12 residues pruned to eliminate duplicates Z: 19 8.614 1.834 0.459 0.364 0.722 0.389 CB 1.216 19 residues pruned to eliminate duplicates Z: 10 10.451 1.765 0.863 0.719 0.778 0.444 N 1.118 10 residues pruned to eliminate duplicates Z: 23 9.722 1.686 0.670 0.296 0.773 0.227 CB 1.197 28 residues pruned to eliminate duplicates Z: 7 4.522 1.852 -0.132 0.532 1.000 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 3.688 1.839 0.102 0.248 0.714 0.286 N 1.288 8 residues pruned to eliminate duplicates Z: 16 17.713 1.897 0.376 0.731 1.000 0.733 CB 1.422 17 residues pruned to eliminate duplicates Z: 16 15.449 1.830 0.459 0.714 0.867 0.600 CB 1.420 16 residues pruned to eliminate duplicates Z: 16 19.377 1.908 0.532 0.721 0.933 0.667 CB 1.502 16 residues pruned to eliminate duplicates Z: 20 14.965 1.805 0.453 0.621 0.895 0.684 CB 1.306 20 residues pruned to eliminate duplicates Z: 18 17.643 1.821 0.454 0.704 1.000 0.706 CB 1.342 18 residues pruned to eliminate duplicates Z: 28 18.746 1.914 0.400 0.523 0.926 0.667 N 1.421 37 residues pruned to eliminate duplicates Z: 20 20.390 1.803 0.761 0.782 0.947 0.632 N 1.213 20 residues pruned to eliminate duplicates Z: 18 20.026 1.872 0.604 0.688 1.000 0.765 N 1.361 18 residues pruned to eliminate duplicates Z: 18 13.371 1.800 0.558 0.608 0.824 0.529 N 1.268 18 residues pruned to eliminate duplicates Z: 17 11.657 1.758 0.712 0.570 0.938 0.375 CB 0.965 17 residues pruned to eliminate duplicates Z: 24 16.253 1.961 0.686 0.566 0.783 0.348 CB 1.229 24 residues pruned to eliminate duplicates Z: 30 19.100 1.964 0.600 0.536 0.862 0.448 CB 1.264 31 residues pruned to eliminate duplicates Z: 7 9.478 1.841 0.349 0.471 1.000 0.833 N 1.605 7 residues pruned to eliminate duplicates Z: 29 16.341 1.935 0.631 0.366 0.821 0.429 CB 1.376 27 residues pruned to eliminate duplicates Z: 6 6.480 1.721 0.963 0.433 1.000 0.800 CB 0.920 6 residues pruned to eliminate duplicates Z: 13 10.179 2.044 0.296 0.398 0.917 0.583 CB 1.348 13 residues pruned to eliminate duplicates Z: 20 10.895 1.956 0.648 0.287 0.789 0.474 CB 1.249 20 residues pruned to eliminate duplicates Z: 28 12.625 1.938 0.448 0.267 0.852 0.370 CB 1.325 28 residues pruned to eliminate duplicates Z: 10 11.984 2.020 0.801 0.382 1.000 0.667 CB 1.245 11 residues pruned to eliminate duplicates Z: 13 10.330 1.679 0.606 0.604 0.917 0.500 N 1.093 13 residues pruned to eliminate duplicates Z: 17 11.504 1.835 0.428 0.462 0.875 0.500 N 1.304 23 residues pruned to eliminate duplicates Z: 8 10.217 1.644 0.577 0.709 1.000 0.429 O 1.232 8 residues pruned to eliminate duplicates Z: 50 23.468 1.863 0.443 0.532 0.878 0.571 CB 1.378 50 residues pruned to eliminate duplicates Z: 24 15.240 1.906 0.423 0.419 0.913 0.391 CB 1.396 24 residues pruned to eliminate duplicates Z: 8 10.472 1.717 0.636 0.774 0.857 0.714 O 1.290 8 residues pruned to eliminate duplicates Z: 10 4.780 1.580 0.339 0.488 0.889 0.556 N 0.858 10 residues pruned to eliminate duplicates Z: 10 5.794 1.565 0.380 0.645 0.667 0.444 N 1.171 10 residues pruned to eliminate duplicates Z: 8 10.336 1.646 0.362 0.814 1.000 0.571 N 1.327 8 residues pruned to eliminate duplicates Z: 7 9.101 1.665 0.284 0.897 1.000 1.000 N 1.245 7 residues pruned to eliminate duplicates Z: 8 8.870 1.523 0.352 0.883 1.000 1.000 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 6.020 1.852 0.333 0.473 0.625 0.375 CB 1.418 9 residues pruned to eliminate duplicates Z: 7 3.948 1.871 0.051 0.562 0.667 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 10 6.657 1.988 0.258 0.534 0.778 0.444 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 7.747 1.900 0.209 0.582 0.700 0.400 CB 1.407 11 residues pruned to eliminate duplicates Z: 10 9.692 2.199 0.043 0.639 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates Z: 13 10.496 2.056 0.317 0.647 0.833 0.667 CB 1.171 13 residues pruned to eliminate duplicates Z: 13 10.964 2.112 0.181 0.775 0.917 0.667 CB 1.085 13 residues pruned to eliminate duplicates Z: 14 10.175 1.972 0.149 0.618 0.923 0.692 CB 1.207 14 residues pruned to eliminate duplicates Z: 12 14.281 2.145 0.185 0.816 1.000 0.727 CB 1.286 13 residues pruned to eliminate duplicates Z: 15 9.751 1.833 0.300 0.759 0.857 0.571 CB 1.014 15 residues pruned to eliminate duplicates Z: 16 8.853 1.946 0.134 0.649 0.867 0.600 CB 1.040 16 residues pruned to eliminate duplicates Z: 18 11.676 2.011 0.159 0.660 0.824 0.588 CB 1.272 17 residues pruned to eliminate duplicates Z: 14 14.128 1.566 0.969 0.814 0.923 0.769 CB 1.048 Z: 7 7.691 1.478 0.761 0.767 0.833 0.667 CB 1.143 8 residues pruned to eliminate duplicates Z: 7 8.734 1.538 0.707 0.781 1.000 0.667 O 1.060 7 residues pruned to eliminate duplicates Z: 19 9.133 1.727 0.369 0.562 0.778 0.444 CB 1.102 32 residues pruned to eliminate duplicates Z: 21 13.106 1.877 0.470 0.622 0.750 0.550 N 1.262 21 residues pruned to eliminate duplicates Z: 12 9.973 1.866 0.692 0.488 0.818 0.636 CB 1.179 14 residues pruned to eliminate duplicates Z: 13 14.583 1.590 0.761 0.840 1.000 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 14 14.361 1.559 0.725 0.904 1.000 0.846 CB 1.055 14 residues pruned to eliminate duplicates Z: 12 10.729 1.692 0.519 0.729 0.909 0.545 CB 1.126 12 residues pruned to eliminate duplicates Z: 15 9.617 1.761 0.594 0.356 0.857 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 15 6.962 1.782 0.351 0.365 0.786 0.500 CB 1.136 15 residues pruned to eliminate duplicates Z: 13 7.123 1.891 0.682 0.457 0.667 0.667 N 1.013 13 residues pruned to eliminate duplicates Z: 13 8.001 1.895 0.686 0.420 0.750 0.583 N 1.047 13 residues pruned to eliminate duplicates Z: 15 9.644 1.863 0.655 0.532 0.714 0.643 N 1.134 15 residues pruned to eliminate duplicates Z: 14 8.150 1.904 0.516 0.454 0.692 0.462 N 1.185 14 residues pruned to eliminate duplicates Z: 19 8.916 1.760 0.643 0.384 0.778 0.500 N 1.057 19 residues pruned to eliminate duplicates Z: 14 8.653 1.775 0.673 0.325 0.769 0.615 N 1.274 14 residues pruned to eliminate duplicates Z: 22 14.619 1.923 0.399 0.517 0.857 0.667 CB 1.361 22 residues pruned to eliminate duplicates Z: 12 18.925 2.060 0.317 0.901 1.000 0.909 CB 1.501 12 residues pruned to eliminate duplicates Z: 17 21.143 1.974 0.669 0.749 0.938 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 16 17.583 2.021 0.394 0.903 1.000 0.933 CB 1.149 16 residues pruned to eliminate duplicates Z: 17 20.771 2.097 0.284 0.865 1.000 0.812 CB 1.413 16 residues pruned to eliminate duplicates Z: 11 16.739 1.966 0.649 0.778 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 14 22.101 2.111 0.506 0.821 1.000 0.692 CB 1.460 14 residues pruned to eliminate duplicates Z: 17 17.775 2.075 0.302 0.818 0.938 0.875 CB 1.332 17 residues pruned to eliminate duplicates Z: 16 20.582 2.108 0.471 0.832 0.933 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 16 17.944 2.054 0.462 0.809 0.933 0.733 CB 1.263 16 residues pruned to eliminate duplicates Z: 15 22.121 2.148 0.449 0.780 1.000 0.643 CB 1.483 15 residues pruned to eliminate duplicates Z: 16 15.385 1.956 0.426 0.665 0.933 0.667 CB 1.310 16 residues pruned to eliminate duplicates Z: 23 16.212 1.902 0.390 0.714 0.864 0.545 CB 1.247 17 residues pruned to eliminate duplicates Z: 18 22.520 2.009 0.524 0.834 1.000 0.765 CB 1.338 18 residues pruned to eliminate duplicates Z: 22 15.663 1.945 0.278 0.673 0.857 0.619 CB 1.367 22 residues pruned to eliminate duplicates Z: 21 13.584 1.957 0.272 0.729 0.850 0.700 CB 1.168 21 residues pruned to eliminate duplicates Z: 18 18.212 2.073 0.304 0.855 0.941 0.765 CB 1.282 18 residues pruned to eliminate duplicates Z: 17 20.162 2.105 0.435 0.876 0.938 0.812 CB 1.293 17 residues pruned to eliminate duplicates 381 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 7 D: 7 E: 7 F: 8 G: 8 H: 16 I: 9 J: 9 K: 20 L: 19 M: 14 N: 11 O: 15 P: 10 Q: 18 R: 12 S: 29 T: 9 U: 86 V: 45 CC for partial structure against native data = 23.96 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.679, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.788, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.791, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.790, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.788, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2888 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 521 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.455 1.988 0.202 0.592 1.000 0.667 N 1.323 B: 7 6.100 2.107 0.040 0.880 0.833 0.833 CB 0.989 C: 16 18.192 2.048 0.437 0.769 0.867 0.600 N 1.452 D: 6 7.214 1.926 0.214 0.630 0.800 0.600 N 1.527 E: 15 14.993 2.028 0.274 0.872 1.000 0.786 CB 1.130 F: 12 16.664 2.051 0.655 0.816 0.818 0.545 CB 1.375 12 residues pruned to eliminate duplicates G: 12 9.815 2.003 0.623 0.495 0.909 0.636 CB 1.006 4 residues pruned to eliminate duplicates H: 11 16.304 1.614 0.881 0.873 1.000 0.800 CB 1.237 I: 11 15.769 1.900 0.483 0.808 1.000 0.600 CB 1.353 J: 14 17.549 1.939 0.388 0.872 0.923 0.769 CB 1.427 K: 15 14.265 1.962 0.105 0.890 1.000 0.929 CB 1.266 L: 7 6.515 1.792 0.622 0.789 1.000 0.667 CB 0.710 7 residues pruned to eliminate duplicates M: 8 11.967 1.840 0.470 0.840 0.857 0.857 O 1.456 N: 12 9.609 1.835 0.300 0.818 0.909 0.818 CB 1.014 9 residues pruned to eliminate duplicates O: 11 10.521 1.918 0.473 0.848 0.800 0.800 CB 1.092 10 residues pruned to eliminate duplicates P: 13 13.278 1.831 0.223 0.875 1.000 0.917 CB 1.245 13 residues pruned to eliminate duplicates Q: 8 8.376 1.807 0.295 0.879 1.000 0.857 CB 0.981 7 residues pruned to eliminate duplicates R: 12 9.166 1.805 0.297 0.770 0.818 0.636 CB 1.135 12 residues pruned to eliminate duplicates S: 17 17.619 1.896 0.242 0.913 1.000 0.875 CB 1.324 T: 14 10.760 1.895 0.137 0.796 0.923 0.538 CB 1.157 12 residues pruned to eliminate duplicates U: 6 6.128 2.094 0.573 0.445 0.800 0.200 CB 1.101 V: 7 5.157 2.089 0.503 0.489 1.000 0.500 CB 0.678 W: 8 13.864 2.031 0.414 0.842 1.000 1.000 CB 1.360 8 residues pruned to eliminate duplicates X: 7 6.799 1.765 0.476 0.737 0.833 0.500 CB 1.033 Y: 11 13.880 1.806 0.336 0.819 1.000 0.600 O 1.379 11 residues pruned to eliminate duplicates Z: 11 6.850 1.654 0.900 0.300 0.700 0.300 CB 1.231 Z: 15 17.436 1.912 0.392 0.889 0.929 0.786 CB 1.357 15 residues pruned to eliminate duplicates Z: 17 13.763 1.906 0.047 0.881 1.000 0.812 CB 1.249 17 residues pruned to eliminate duplicates Z: 12 4.460 1.901 0.303 0.277 0.727 0.182 CB 0.961 12 residues pruned to eliminate duplicates Z: 9 13.823 2.122 0.346 0.862 1.000 1.000 CB 1.256 9 residues pruned to eliminate duplicates Z: 6 2.704 1.449 0.583 0.276 0.600 0.400 N 1.132 Z: 7 11.362 1.969 0.320 0.873 1.000 1.000 CB 1.300 7 residues pruned to eliminate duplicates 6 1.550 1.673 0.203 0.306 0.600 0.600 CB 0.712 ? Z: 15 20.989 2.027 0.523 0.899 1.000 0.857 CB 1.299 16 residues pruned to eliminate duplicates Z: 6 5.335 2.017 0.581 0.495 0.600 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 9 5.495 1.852 0.112 0.521 0.750 0.500 N 1.231 9 residues pruned to eliminate duplicates Z: 11 14.598 1.971 0.571 0.561 1.000 0.700 N 1.405 8 residues pruned to eliminate duplicates Z: 6 2.694 2.055 0.206 0.566 0.800 0.800 CB 0.570 5 residues pruned to eliminate duplicates Z: 17 8.711 1.942 0.206 0.535 0.938 0.688 CB 0.958 Z: 9 7.556 1.643 0.697 0.503 0.875 0.625 CB 1.092 Z: 8 11.558 1.727 0.377 0.881 1.000 1.000 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 8.571 1.632 0.338 0.756 1.000 0.714 O 1.182 8 residues pruned to eliminate duplicates Z: 16 19.719 1.986 0.486 0.906 0.867 0.733 CB 1.416 17 residues pruned to eliminate duplicates Z: 17 8.928 1.738 0.437 0.375 0.875 0.625 CB 1.168 Z: 6 5.471 1.883 0.075 0.726 1.000 0.400 CB 0.986 Z: 13 14.708 1.809 0.162 0.898 1.000 0.833 CB 1.445 Z: 11 14.739 1.770 0.393 0.837 1.000 0.800 CB 1.414 Z: 12 9.753 1.746 0.778 0.783 0.818 0.636 CB 0.902 7 residues pruned to eliminate duplicates Z: 6 7.023 1.834 0.405 0.723 1.000 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 7 6.161 2.141 0.332 0.891 1.000 1.000 CB 0.634 Z: 12 10.703 1.723 0.214 0.786 0.909 0.636 CB 1.319 10 residues pruned to eliminate duplicates Z: 15 17.395 1.800 0.635 0.847 1.000 0.714 CB 1.173 16 residues pruned to eliminate duplicates Z: 11 2.966 1.626 0.224 0.183 0.600 0.300 CB 1.149 Z: 11 5.148 1.476 0.379 0.640 0.900 0.600 CB 0.780 Z: 16 8.771 1.760 0.378 0.353 0.933 0.200 CB 1.174 17 residues pruned to eliminate duplicates Z: 9 16.833 2.165 0.372 0.840 1.000 0.750 CB 1.496 10 residues pruned to eliminate duplicates Z: 8 5.460 1.845 0.053 0.845 1.000 0.714 CB 0.790 8 residues pruned to eliminate duplicates Z: 6 2.930 1.749 0.032 0.391 0.800 0.400 O 1.019 Z: 9 17.085 1.889 1.016 0.768 1.000 0.750 CB 1.251 8 residues pruned to eliminate duplicates Z: 18 6.765 1.914 0.086 0.543 0.882 0.647 CB 0.857 18 residues pruned to eliminate duplicates Z: 11 9.763 1.742 0.483 0.664 0.900 0.600 CB 1.141 Z: 17 14.887 1.911 0.206 0.836 0.938 0.750 CB 1.290 16 residues pruned to eliminate duplicates Z: 7 13.946 1.928 0.370 0.845 1.000 0.500 CB 1.603 7 residues pruned to eliminate duplicates Z: 13 12.764 2.099 0.187 0.854 1.000 0.667 CB 1.092 14 residues pruned to eliminate duplicates Z: 11 6.546 1.780 0.064 0.893 1.000 0.900 CB 0.784 13 residues pruned to eliminate duplicates Z: 10 8.124 1.675 0.384 0.815 1.000 0.667 CB 0.889 Z: 19 15.293 1.834 0.127 0.886 1.000 0.778 CB 1.259 16 residues pruned to eliminate duplicates 6 1.578 1.602 0.404 0.445 1.000 0.400 CB 0.332 ? Z: 11 11.231 1.768 0.438 0.844 0.900 0.700 CB 1.155 11 residues pruned to eliminate duplicates Z: 13 9.967 1.918 0.443 0.553 0.833 0.667 N 1.185 6 residues pruned to eliminate duplicates Z: 12 13.085 2.083 0.219 0.895 1.000 0.727 CB 1.113 12 residues pruned to eliminate duplicates Z: 14 10.059 1.440 0.740 0.685 0.846 0.538 CB 1.110 Z: 10 9.235 1.827 0.181 0.837 1.000 1.000 CB 1.066 10 residues pruned to eliminate duplicates Z: 7 8.957 1.997 0.056 0.878 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 3.010 1.480 0.675 0.256 0.625 0.375 CB 0.908 Z: 6 2.090 1.461 0.719 0.551 0.800 0.400 CB 0.443 Z: 18 17.855 1.840 0.265 0.914 1.000 0.882 O 1.316 18 residues pruned to eliminate duplicates Z: 13 19.250 1.933 0.706 0.871 1.000 0.917 CB 1.229 11 residues pruned to eliminate duplicates Z: 6 2.061 1.842 -0.094 0.389 0.800 0.200 CB 0.777 Z: 11 12.743 1.920 0.501 0.852 1.000 0.700 CB 1.034 Z: 9 8.689 1.701 0.023 0.851 1.000 1.000 CB 1.306 Z: 8 4.470 2.025 0.072 0.324 0.714 0.429 CB 1.322 Z: 7 4.901 1.618 0.235 0.845 1.000 1.000 CB 0.745 Z: 6 4.578 1.376 0.647 0.621 1.000 0.600 N 0.806 Z: 7 4.809 1.508 0.890 0.560 0.667 0.500 N 0.975 7 residues pruned to eliminate duplicates Z: 15 17.408 1.654 0.792 0.868 1.000 0.786 CB 1.147 15 residues pruned to eliminate duplicates Z: 9 9.338 1.888 0.348 0.874 1.000 1.000 CB 0.944 9 residues pruned to eliminate duplicates Z: 8 9.313 1.692 0.431 0.680 1.000 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 10 6.874 1.923 -0.037 0.787 1.000 1.000 CB 0.962 Z: 7 4.342 1.558 0.845 0.323 0.667 0.333 O 1.123 Z: 9 9.948 1.736 0.458 0.866 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 13 14.915 1.890 0.351 0.868 1.000 0.750 CB 1.232 13 residues pruned to eliminate duplicates Z: 7 11.823 1.755 0.848 0.734 0.833 0.667 O 1.447 7 residues pruned to eliminate duplicates Z: 29 15.442 1.850 0.483 0.494 0.893 0.536 CB 1.198 21 residues pruned to eliminate duplicates Z: 16 8.296 1.732 0.684 0.301 0.800 0.467 CB 1.146 16 residues pruned to eliminate duplicates Z: 7 3.331 1.815 0.435 0.854 1.000 1.000 CB 0.385 Z: 13 5.253 1.941 0.202 0.355 0.750 0.500 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 10.634 1.930 0.373 0.568 1.000 0.667 CB 1.534 Z: 8 5.518 1.833 0.213 0.881 1.000 1.000 CB 0.679 9 residues pruned to eliminate duplicates Z: 7 13.697 1.863 0.502 0.861 1.000 0.667 O 1.468 7 residues pruned to eliminate duplicates Z: 7 3.838 1.957 0.745 0.435 0.500 0.500 N 0.981 7 residues pruned to eliminate duplicates Z: 18 15.542 1.890 0.581 0.724 0.824 0.647 N 1.252 18 residues pruned to eliminate duplicates Z: 12 5.243 1.569 0.210 0.833 0.909 0.818 CB 0.687 12 residues pruned to eliminate duplicates Z: 10 13.953 1.688 0.783 0.841 0.889 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 8 5.778 1.612 0.041 0.647 0.857 0.857 O 1.323 7 residues pruned to eliminate duplicates Z: 6 4.832 1.579 0.533 0.668 0.800 0.400 CB 0.956 6 1.781 1.629 0.207 0.286 0.400 0.400 CB 1.288 ? Z: 8 8.351 1.952 0.210 0.541 0.857 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 12 8.002 1.495 0.415 0.747 0.818 0.636 N 1.118 13 residues pruned to eliminate duplicates Z: 20 7.583 1.723 0.387 0.343 0.842 0.526 CB 1.025 23 residues pruned to eliminate duplicates Z: 29 10.073 1.944 0.372 0.419 0.750 0.321 CB 1.035 25 residues pruned to eliminate duplicates Z: 14 25.358 2.061 0.748 0.871 0.923 0.923 CB 1.542 15 residues pruned to eliminate duplicates Z: 17 16.952 1.851 0.276 0.885 1.000 0.750 CB 1.296 17 residues pruned to eliminate duplicates Z: 10 11.252 1.787 0.385 0.874 0.889 0.889 N 1.241 10 residues pruned to eliminate duplicates Z: 13 19.744 1.688 0.795 0.918 1.000 0.750 O 1.327 9 residues pruned to eliminate duplicates Z: 6 2.590 1.453 0.501 0.292 0.600 0.600 N 1.119 Z: 8 9.103 1.745 0.601 0.752 0.857 0.571 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 4.869 1.528 0.314 0.333 1.000 0.400 CB 1.302 6 0.776 1.622 0.611 0.813 1.000 0.600 CB 0.101 ? Z: 7 6.832 1.999 1.052 0.521 0.667 0.667 CB 0.999 Z: 6 7.285 1.700 0.716 0.823 1.000 1.000 CB 0.844 Z: 7 9.443 1.911 0.329 0.858 1.000 0.833 CB 1.118 7 residues pruned to eliminate duplicates Z: 11 7.719 1.714 0.307 0.809 0.900 0.700 CB 0.925 8 residues pruned to eliminate duplicates Z: 13 10.280 1.676 0.080 0.860 1.000 0.917 CB 1.205 12 residues pruned to eliminate duplicates 6 1.381 1.901 -0.094 0.108 0.800 0.400 CB 0.737 ? Z: 17 8.464 1.652 0.346 0.378 0.812 0.500 N 1.334 17 residues pruned to eliminate duplicates Z: 8 4.750 1.866 0.636 0.148 0.714 0.571 N 1.271 8 residues pruned to eliminate duplicates Z: 8 5.240 1.722 0.025 0.623 0.857 0.571 CA 1.165 7 residues pruned to eliminate duplicates Z: 10 8.254 1.712 0.506 0.871 1.000 1.000 CB 0.778 9 residues pruned to eliminate duplicates Z: 13 8.577 1.670 0.281 0.557 1.000 0.583 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 10.115 1.894 0.253 0.762 1.000 0.636 CB 1.019 13 residues pruned to eliminate duplicates Z: 7 2.231 1.420 0.431 0.421 0.833 0.500 CB 0.584 Z: 7 10.228 1.601 0.720 0.884 1.000 1.000 CB 1.096 7 residues pruned to eliminate duplicates Z: 8 4.116 1.673 0.524 0.458 0.571 0.286 CB 1.115 6 residues pruned to eliminate duplicates Z: 6 5.181 1.401 0.392 0.628 1.000 0.600 CB 1.053 Z: 6 3.158 1.101 0.543 0.638 0.800 0.600 C 0.913 6 1.077 1.381 0.067 0.199 0.800 0.400 CB 0.585 ? Z: 13 10.718 1.838 0.521 0.755 1.000 0.500 CB 0.882 13 residues pruned to eliminate duplicates Z: 14 12.325 1.817 0.405 0.803 1.000 0.846 CB 1.028 17 residues pruned to eliminate duplicates Z: 9 2.874 1.625 0.466 0.263 0.625 0.500 CB 0.894 Z: 6 9.851 1.681 1.112 0.753 1.000 0.800 N 0.990 6 1.090 1.491 0.157 0.389 0.600 0.600 CB 0.530 ? Z: 7 4.096 1.568 0.277 0.293 0.833 0.500 CB 1.263 Z: 13 12.520 1.800 0.554 0.570 0.917 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 9 5.567 1.703 0.668 0.836 1.000 0.750 CB 0.519 10 residues pruned to eliminate duplicates Z: 14 23.748 2.025 0.872 0.881 1.000 0.538 CB 1.258 14 residues pruned to eliminate duplicates Z: 6 4.844 1.789 0.391 0.622 0.600 0.200 CB 1.293 6 residues pruned to eliminate duplicates Z: 11 6.432 1.767 0.431 0.793 0.900 0.500 CB 0.691 11 residues pruned to eliminate duplicates Z: 9 13.819 1.775 0.610 0.888 1.000 1.000 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 3.355 1.365 0.760 0.303 0.889 0.667 CB 0.653 Z: 14 14.506 2.034 0.339 0.803 0.923 0.615 CB 1.228 14 residues pruned to eliminate duplicates Z: 9 14.351 1.737 0.414 0.841 1.000 0.750 O 1.540 10 residues pruned to eliminate duplicates Z: 9 6.820 1.574 0.514 0.512 0.875 0.625 CB 1.143 Z: 19 5.521 1.823 0.302 0.181 0.667 0.278 CB 1.208 25 residues pruned to eliminate duplicates Z: 8 7.170 2.099 0.514 0.435 1.000 0.857 CB 0.912 Z: 17 20.315 1.910 0.541 0.855 1.000 0.812 CB 1.274 17 residues pruned to eliminate duplicates Z: 11 5.168 1.539 0.363 0.509 0.700 0.400 CB 1.102 Z: 13 16.563 1.882 0.355 0.895 1.000 0.833 N 1.344 13 residues pruned to eliminate duplicates Z: 8 7.324 1.841 0.532 0.815 1.000 0.857 CB 0.746 Z: 13 14.278 1.682 0.468 0.865 1.000 0.917 CB 1.223 12 residues pruned to eliminate duplicates Z: 8 7.861 1.801 0.254 0.787 0.857 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 9 10.434 1.812 0.485 0.453 1.000 0.750 CB 1.439 9 residues pruned to eliminate duplicates Z: 6 13.796 1.838 0.972 0.785 1.000 0.400 N 1.325 16 residues pruned to eliminate duplicates Z: 12 13.777 1.832 0.605 0.522 1.000 0.545 CB 1.382 12 residues pruned to eliminate duplicates 6 1.831 1.365 0.350 0.339 0.600 0.400 CB 0.883 ? Z: 6 3.300 1.478 0.899 0.318 0.800 0.400 CB 0.803 Z: 7 2.148 1.478 -0.035 0.413 0.667 0.500 C 1.011 Z: 13 19.714 1.697 0.823 0.889 1.000 0.833 O 1.325 13 residues pruned to eliminate duplicates Z: 6 6.768 1.540 0.423 0.810 1.000 1.000 O 1.055 6 residues pruned to eliminate duplicates Z: 7 2.185 1.345 0.538 0.281 0.833 0.500 CB 0.662 Z: 14 17.419 2.017 0.512 0.887 1.000 0.769 CB 1.142 14 residues pruned to eliminate duplicates Z: 6 2.648 1.411 0.181 0.270 1.000 0.600 N 0.923 Z: 6 3.002 1.244 0.597 0.717 1.000 0.400 CB 0.555 Z: 6 6.469 1.599 0.575 0.824 1.000 0.600 CB 0.867 Z: 11 8.798 1.789 0.460 0.783 0.900 0.700 CB 0.923 11 residues pruned to eliminate duplicates Z: 6 3.715 1.790 0.847 0.482 0.400 0.400 N 1.279 6 residues pruned to eliminate duplicates Z: 10 8.461 2.034 0.508 0.343 1.000 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 13 15.912 1.972 0.471 0.785 1.000 0.750 CB 1.232 13 residues pruned to eliminate duplicates Z: 6 4.166 1.520 0.083 0.665 1.000 0.800 O 0.972 Z: 13 15.405 1.791 0.897 0.853 1.000 0.750 CB 0.967 15 residues pruned to eliminate duplicates Z: 16 7.659 1.653 0.307 0.624 0.733 0.600 CB 1.110 16 residues pruned to eliminate duplicates Z: 9 15.114 1.954 0.695 0.646 1.000 0.750 CB 1.408 7 residues pruned to eliminate duplicates 7 1.788 1.354 0.457 0.250 0.667 0.333 CB 0.741 ? Z: 9 4.905 1.506 0.732 0.342 1.000 0.750 N 0.790 Z: 11 9.689 1.788 0.421 0.499 0.900 0.500 N 1.341 11 residues pruned to eliminate duplicates Z: 10 8.952 1.667 0.817 0.567 0.778 0.444 N 1.187 10 residues pruned to eliminate duplicates Z: 9 5.398 1.466 0.558 0.407 0.750 0.625 O 1.228 Z: 7 5.803 1.691 0.121 0.522 1.000 0.667 CB 1.224 Z: 10 3.225 1.419 0.219 0.319 0.667 0.222 CB 1.138 Z: 10 6.346 1.647 0.224 0.628 1.000 0.778 CB 0.930 Z: 8 7.510 1.871 0.459 0.704 1.000 0.857 CB 0.863 7 residues pruned to eliminate duplicates Z: 8 11.309 1.487 0.934 0.839 1.000 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 11 10.242 1.646 0.753 0.839 0.800 0.400 CB 1.048 11 residues pruned to eliminate duplicates 7 1.394 1.327 0.183 0.255 0.667 0.500 N 0.720 ? Z: 11 3.859 1.894 0.029 0.301 0.600 0.200 CB 1.302 11 residues pruned to eliminate duplicates Z: 8 12.042 1.694 1.095 0.780 1.000 0.571 CB 1.002 8 residues pruned to eliminate duplicates Z: 17 7.379 1.765 0.264 0.562 0.875 0.688 CB 0.890 17 residues pruned to eliminate duplicates 6 1.580 1.277 0.286 0.313 0.600 0.400 N 0.882 ? Using tripeptides from previous cycle as seeds Z: 15 18.015 1.951 0.586 0.634 1.000 0.714 CB 1.372 12 residues pruned to eliminate duplicates Z: 11 15.621 1.947 0.488 0.828 1.000 0.700 CB 1.284 11 residues pruned to eliminate duplicates Z: 9 11.865 2.057 0.250 0.594 1.000 0.625 CB 1.491 9 residues pruned to eliminate duplicates Z: 15 10.815 1.780 0.513 0.475 0.929 0.429 CB 1.185 15 residues pruned to eliminate duplicates Z: 8 15.225 2.073 0.355 0.868 1.000 0.857 CB 1.498 8 residues pruned to eliminate duplicates Z: 13 12.102 1.915 0.332 0.628 1.000 0.833 CB 1.214 13 residues pruned to eliminate duplicates Z: 13 14.623 1.963 0.516 0.650 0.917 0.750 CB 1.345 13 residues pruned to eliminate duplicates Z: 19 12.838 1.796 0.395 0.577 0.944 0.667 CB 1.187 19 residues pruned to eliminate duplicates Z: 14 12.821 1.779 0.386 0.825 0.846 0.846 CB 1.287 14 residues pruned to eliminate duplicates Z: 20 18.131 1.832 0.468 0.755 1.000 0.789 CB 1.232 20 residues pruned to eliminate duplicates Z: 17 18.576 1.837 0.481 0.884 1.000 0.812 CB 1.233 17 residues pruned to eliminate duplicates Z: 17 18.232 1.696 0.594 0.836 1.000 0.812 CB 1.262 17 residues pruned to eliminate duplicates Z: 7 3.545 1.429 0.267 0.546 0.833 0.500 CB 0.917 5 residues pruned to eliminate duplicates Z: 16 18.916 1.783 0.703 0.849 1.000 0.867 CB 1.193 18 residues pruned to eliminate duplicates Z: 6 3.430 1.603 0.918 0.276 0.800 0.400 N 0.804 Z: 9 11.686 1.652 0.973 0.827 1.000 0.750 CB 0.955 9 residues pruned to eliminate duplicates Z: 9 9.893 1.606 0.678 0.768 1.000 0.625 CB 1.024 8 residues pruned to eliminate duplicates Z: 9 10.734 1.694 0.355 0.881 1.000 0.875 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 7.858 1.586 0.570 0.628 0.750 0.667 CB 1.077 13 residues pruned to eliminate duplicates Z: 12 7.101 1.660 0.280 0.562 0.818 0.636 CB 1.160 12 residues pruned to eliminate duplicates Z: 12 8.715 1.675 0.358 0.655 0.909 0.727 CB 1.101 12 residues pruned to eliminate duplicates Z: 10 5.998 1.529 0.493 0.426 1.000 0.222 N 0.945 11 residues pruned to eliminate duplicates Z: 6 3.648 1.395 0.491 0.398 0.800 0.600 N 1.092 6 residues pruned to eliminate duplicates Z: 9 5.573 1.573 0.609 0.367 0.750 0.250 N 1.198 9 residues pruned to eliminate duplicates Z: 8 7.148 1.470 0.794 0.473 0.857 0.429 O 1.228 8 residues pruned to eliminate duplicates Z: 6 6.722 1.649 0.654 0.608 0.800 0.800 O 1.243 6 residues pruned to eliminate duplicates Z: 6 2.039 1.190 0.744 0.310 0.800 0.400 N 0.678 Z: 16 14.988 1.762 0.578 0.675 1.000 0.667 CB 1.185 19 residues pruned to eliminate duplicates Z: 14 14.383 1.711 0.423 0.758 1.000 0.769 CB 1.302 14 residues pruned to eliminate duplicates Z: 13 15.607 1.771 0.443 0.870 1.000 0.917 CB 1.286 13 residues pruned to eliminate duplicates Z: 13 12.192 1.651 0.486 0.832 1.000 0.833 CB 1.077 13 residues pruned to eliminate duplicates Z: 13 14.915 1.932 0.279 0.769 1.000 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 15.296 1.946 0.328 0.757 1.000 0.833 CB 1.359 13 residues pruned to eliminate duplicates Z: 18 12.564 1.875 0.172 0.646 0.882 0.647 CB 1.371 18 residues pruned to eliminate duplicates Z: 12 14.571 1.746 0.550 0.904 0.909 0.818 CB 1.272 12 residues pruned to eliminate duplicates Z: 18 13.331 1.886 0.311 0.628 0.882 0.588 CB 1.313 18 residues pruned to eliminate duplicates Z: 11 13.941 1.928 0.350 0.834 1.000 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 17 13.781 1.882 0.151 0.749 0.875 0.562 CB 1.455 17 residues pruned to eliminate duplicates Z: 20 15.362 1.837 0.406 0.627 0.947 0.632 CB 1.278 15 residues pruned to eliminate duplicates Z: 8 9.502 1.738 0.574 0.711 0.857 0.143 CA 1.264 8 residues pruned to eliminate duplicates Z: 8 10.793 1.788 0.409 0.770 1.000 0.857 CB 1.276 8 residues pruned to eliminate duplicates Z: 7 4.898 1.692 0.389 0.665 0.667 0.333 CA 1.095 7 residues pruned to eliminate duplicates Z: 9 2.816 1.973 0.849 0.304 0.750 0.625 CB 0.453 9 residues pruned to eliminate duplicates Z: 13 9.929 2.088 0.638 0.467 0.917 0.500 CB 0.945 16 residues pruned to eliminate duplicates Z: 6 4.547 2.131 0.193 0.563 0.800 0.600 CB 0.941 6 residues pruned to eliminate duplicates Z: 15 7.859 1.998 0.762 0.419 0.929 0.643 CB 0.699 15 residues pruned to eliminate duplicates Z: 8 12.890 1.845 0.566 0.750 0.857 0.714 CB 1.573 8 residues pruned to eliminate duplicates Z: 10 14.165 1.730 0.477 0.846 1.000 1.000 CB 1.373 10 residues pruned to eliminate duplicates Z: 9 8.455 1.851 0.512 0.617 0.875 0.750 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 6.701 1.855 0.579 0.634 0.667 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 9 12.555 1.945 0.622 0.629 1.000 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 17.087 1.687 0.840 0.847 1.000 0.889 N 1.362 9 residues pruned to eliminate duplicates Z: 9 14.416 1.760 0.578 0.815 1.000 0.875 CB 1.394 9 residues pruned to eliminate duplicates Z: 10 10.430 2.040 0.561 0.479 0.778 0.444 CB 1.433 Z: 17 16.223 1.946 0.744 0.732 0.812 0.375 CB 1.194 27 residues pruned to eliminate duplicates Z: 15 22.049 2.114 0.629 0.771 0.929 0.500 N 1.451 16 residues pruned to eliminate duplicates Z: 12 13.021 1.900 0.881 0.739 0.909 0.455 N 0.976 12 residues pruned to eliminate duplicates Z: 14 11.975 1.918 0.702 0.485 0.769 0.385 N 1.343 14 residues pruned to eliminate duplicates Z: 15 14.500 1.959 0.744 0.480 0.857 0.357 N 1.350 13 residues pruned to eliminate duplicates Z: 11 14.899 2.017 0.618 0.852 0.800 0.700 N 1.335 11 residues pruned to eliminate duplicates Z: 14 9.758 2.064 0.122 0.638 0.846 0.462 CB 1.214 14 residues pruned to eliminate duplicates Z: 12 14.434 2.005 0.424 0.519 1.000 0.364 N 1.495 12 residues pruned to eliminate duplicates Z: 10 12.608 2.122 0.412 0.677 0.778 0.778 CB 1.533 10 residues pruned to eliminate duplicates Z: 12 11.902 2.088 0.076 0.756 0.909 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 10.325 2.134 0.331 0.632 0.750 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 16 15.278 1.982 0.352 0.593 1.000 0.600 CB 1.346 16 residues pruned to eliminate duplicates Z: 19 11.744 2.057 0.056 0.578 0.889 0.444 CB 1.329 15 residues pruned to eliminate duplicates Z: 7 2.313 1.396 0.268 0.567 0.667 0.500 CB 0.750 3 residues pruned to eliminate duplicates Z: 6 4.812 1.856 0.158 0.501 1.000 0.200 CB 1.000 Z: 7 15.147 1.932 0.832 0.698 1.000 0.833 CB 1.458 7 residues pruned to eliminate duplicates Z: 11 12.717 1.972 0.609 0.539 0.900 0.600 N 1.355 21 residues pruned to eliminate duplicates Z: 7 14.405 2.106 0.844 0.793 0.833 0.833 CB 1.405 7 residues pruned to eliminate duplicates Z: 10 10.351 1.816 0.562 0.567 1.000 0.889 CB 1.140 10 residues pruned to eliminate duplicates Z: 12 8.771 1.843 0.345 0.611 0.909 0.727 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 13.450 1.848 0.502 0.654 1.000 0.727 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 12.828 1.760 0.664 0.630 1.000 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 9.652 1.684 0.448 0.907 1.000 0.900 CB 0.889 10 residues pruned to eliminate duplicates Z: 12 13.560 1.824 0.402 0.910 1.000 1.000 CB 1.133 13 residues pruned to eliminate duplicates Z: 12 9.379 1.838 0.250 0.835 0.909 0.727 CB 1.014 12 residues pruned to eliminate duplicates Z: 12 12.463 1.867 0.276 0.836 1.000 0.909 CB 1.180 11 residues pruned to eliminate duplicates Z: 12 11.060 1.837 0.406 0.883 1.000 0.909 CB 0.933 12 residues pruned to eliminate duplicates Z: 13 8.446 1.703 0.440 0.728 0.917 0.750 CB 0.883 12 residues pruned to eliminate duplicates Z: 10 11.525 1.930 0.356 0.882 1.000 0.778 CB 1.063 10 residues pruned to eliminate duplicates Z: 12 12.373 1.889 0.530 0.868 1.000 0.727 CB 0.944 13 residues pruned to eliminate duplicates Z: 11 10.091 1.872 0.307 0.826 1.000 0.700 CB 0.984 11 residues pruned to eliminate duplicates Z: 13 11.451 1.838 0.579 0.703 0.917 0.583 CB 1.033 13 residues pruned to eliminate duplicates Z: 13 10.099 1.770 0.448 0.710 0.917 0.750 CB 1.025 13 residues pruned to eliminate duplicates Z: 10 10.530 1.968 0.451 0.804 1.000 0.333 CB 0.942 10 residues pruned to eliminate duplicates Z: 8 4.410 1.503 0.314 0.555 0.857 0.429 CB 0.933 Z: 15 22.164 1.973 0.582 0.930 1.000 0.929 CB 1.327 15 residues pruned to eliminate duplicates Z: 8 5.667 1.917 0.499 0.610 0.571 0.571 N 1.176 8 residues pruned to eliminate duplicates Z: 17 16.010 1.885 0.500 0.755 1.000 0.688 CB 1.128 17 residues pruned to eliminate duplicates Z: 15 24.976 2.066 0.741 0.880 1.000 0.857 CB 1.344 14 residues pruned to eliminate duplicates Z: 14 23.895 1.993 0.777 0.875 1.000 0.846 CB 1.361 14 residues pruned to eliminate duplicates Z: 14 21.895 2.065 0.630 0.821 1.000 0.615 CB 1.366 14 residues pruned to eliminate duplicates Z: 14 26.188 2.044 0.946 0.860 1.000 0.538 CB 1.342 14 residues pruned to eliminate duplicates Z: 16 21.385 1.932 0.753 0.867 0.933 0.533 CB 1.277 16 residues pruned to eliminate duplicates Z: 7 9.583 2.034 0.540 0.831 1.000 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 13 16.988 1.963 0.663 0.669 0.917 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 7 10.969 1.992 0.663 0.777 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 15 23.170 2.050 0.717 0.818 1.000 0.786 CB 1.335 15 residues pruned to eliminate duplicates Z: 9 12.334 1.984 0.677 0.755 0.875 0.500 CB 1.194 9 residues pruned to eliminate duplicates Z: 11 10.633 1.767 0.523 0.413 1.000 0.200 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 9.169 1.688 0.535 0.588 1.000 0.667 N 1.085 10 residues pruned to eliminate duplicates Z: 10 12.513 1.846 0.669 0.434 1.000 0.556 CB 1.450 10 residues pruned to eliminate duplicates Z: 10 11.415 1.877 0.715 0.466 0.889 0.333 CB 1.376 10 residues pruned to eliminate duplicates Z: 9 13.133 1.992 0.917 0.556 0.875 0.375 CB 1.317 9 residues pruned to eliminate duplicates Z: 11 10.246 1.779 0.830 0.439 0.800 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 11 8.608 1.680 0.891 0.482 0.700 0.500 CB 1.247 11 residues pruned to eliminate duplicates Z: 11 13.708 1.663 0.819 0.651 1.000 0.900 O 1.245 10 residues pruned to eliminate duplicates Z: 16 22.615 1.966 0.360 0.930 1.000 0.933 CB 1.528 17 residues pruned to eliminate duplicates Z: 16 15.189 1.998 0.185 0.886 0.867 0.867 CB 1.379 16 residues pruned to eliminate duplicates Z: 8 9.801 2.058 0.259 0.887 0.857 0.857 CB 1.202 8 residues pruned to eliminate duplicates Z: 9 6.817 1.889 0.723 0.593 0.750 0.750 CB 0.904 9 residues pruned to eliminate duplicates Z: 15 8.773 1.644 0.441 0.446 0.929 0.357 N 1.127 15 residues pruned to eliminate duplicates Z: 18 17.147 1.928 0.488 0.788 0.882 0.706 CB 1.275 18 residues pruned to eliminate duplicates Z: 17 15.719 1.929 0.386 0.760 0.875 0.688 CB 1.333 17 residues pruned to eliminate duplicates Z: 19 17.998 1.939 0.516 0.722 0.833 0.611 CB 1.417 19 residues pruned to eliminate duplicates Z: 22 14.113 1.819 0.338 0.623 0.857 0.571 CB 1.314 22 residues pruned to eliminate duplicates Z: 17 21.351 2.014 0.604 0.833 0.875 0.812 CB 1.417 17 residues pruned to eliminate duplicates Z: 16 22.826 2.019 0.603 0.893 0.933 0.800 CB 1.400 16 residues pruned to eliminate duplicates Z: 17 22.600 1.946 0.480 0.901 1.000 0.875 CB 1.400 17 residues pruned to eliminate duplicates Z: 17 22.325 1.944 0.484 0.892 0.938 0.750 N 1.483 17 residues pruned to eliminate duplicates Z: 16 18.926 1.919 0.347 0.923 1.000 0.800 CB 1.329 16 residues pruned to eliminate duplicates Z: 17 18.939 1.942 0.344 0.914 0.938 0.875 CB 1.368 17 residues pruned to eliminate duplicates Z: 17 18.361 1.891 0.778 0.904 0.938 0.312 CB 1.037 17 residues pruned to eliminate duplicates Z: 10 10.048 1.827 0.559 0.690 0.778 0.444 CB 1.270 10 residues pruned to eliminate duplicates Z: 11 4.948 1.646 0.438 0.409 0.700 0.600 CB 1.038 16 residues pruned to eliminate duplicates Z: 11 12.813 1.680 0.700 0.897 0.900 0.800 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 8.802 1.902 0.467 0.659 0.750 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 9.488 1.832 0.261 0.658 1.000 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 8 14.132 1.936 0.528 0.752 1.000 0.714 CB 1.442 8 residues pruned to eliminate duplicates Z: 11 11.355 1.783 0.334 0.758 0.800 0.700 CB 1.500 11 residues pruned to eliminate duplicates Z: 11 14.965 1.831 0.367 0.880 1.000 1.000 CB 1.370 12 residues pruned to eliminate duplicates Z: 13 14.456 1.706 0.362 0.838 1.000 1.000 CB 1.342 13 residues pruned to eliminate duplicates Z: 12 13.122 1.774 0.248 0.802 1.000 0.727 CB 1.372 12 residues pruned to eliminate duplicates Z: 12 5.256 1.807 0.526 0.356 0.727 0.455 CB 0.924 8 residues pruned to eliminate duplicates Z: 6 6.824 1.922 0.793 0.377 1.000 0.800 CB 1.010 6 residues pruned to eliminate duplicates Z: 15 7.257 1.819 0.379 0.376 0.857 0.714 CB 1.029 18 residues pruned to eliminate duplicates Z: 7 6.305 1.609 0.703 0.403 0.833 0.167 CB 1.248 7 residues pruned to eliminate duplicates Z: 11 5.423 1.925 0.308 0.321 0.700 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 27 8.962 1.837 0.553 0.481 0.808 0.577 CB 0.777 22 residues pruned to eliminate duplicates Z: 10 7.254 1.818 0.495 0.638 1.000 1.000 CB 0.782 10 residues pruned to eliminate duplicates Z: 13 9.080 1.802 0.380 0.549 0.833 0.583 CB 1.205 14 residues pruned to eliminate duplicates Z: 6 9.770 1.792 0.871 0.720 1.000 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 15 11.155 1.964 0.387 0.390 0.929 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 12 16.029 1.736 0.602 0.875 1.000 0.818 CB 1.264 12 residues pruned to eliminate duplicates Z: 24 14.662 1.834 0.619 0.551 0.870 0.739 CB 1.126 24 residues pruned to eliminate duplicates Z: 17 11.683 1.862 0.567 0.517 0.875 0.750 CB 1.125 17 residues pruned to eliminate duplicates Z: 9 7.720 1.800 0.399 0.590 1.000 0.625 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 5.030 1.834 0.014 0.816 0.833 0.667 O 1.007 7 residues pruned to eliminate duplicates Z: 17 12.948 1.972 0.399 0.656 0.812 0.688 CB 1.249 17 residues pruned to eliminate duplicates Z: 13 8.193 1.724 0.516 0.594 0.833 0.583 CB 0.992 13 residues pruned to eliminate duplicates 6 1.646 1.658 0.694 0.498 1.000 0.400 CB 0.263 ? Z: 6 7.202 1.693 0.823 0.768 0.800 0.400 CB 1.029 Z: 14 15.170 1.739 0.557 0.889 1.000 0.846 CB 1.119 20 residues pruned to eliminate duplicates Z: 6 2.651 1.652 0.150 0.374 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 14 6.213 2.046 0.420 0.413 1.000 0.538 CB 0.650 14 residues pruned to eliminate duplicates Z: 14 8.898 2.012 0.494 0.490 0.846 0.538 CB 0.980 14 residues pruned to eliminate duplicates Z: 13 6.625 1.578 0.285 0.491 0.833 0.583 N 1.142 Z: 6 10.189 1.654 0.684 0.795 1.000 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 8 5.705 1.461 0.254 0.764 0.857 0.571 O 1.086 7 residues pruned to eliminate duplicates Z: 7 5.460 1.499 0.083 0.789 1.000 0.833 N 1.065 8 residues pruned to eliminate duplicates Z: 8 9.698 1.694 0.356 0.669 1.000 0.429 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 7.490 1.740 0.512 0.538 1.000 0.400 CB 1.227 6 residues pruned to eliminate duplicates Z: 6 6.148 1.777 0.421 0.569 0.800 0.400 N 1.274 5 residues pruned to eliminate duplicates Z: 8 5.760 1.786 0.234 0.569 0.857 0.286 CB 1.078 8 residues pruned to eliminate duplicates Z: 11 7.419 1.794 0.297 0.555 0.900 0.200 CB 1.062 10 residues pruned to eliminate duplicates Z: 17 13.358 1.792 0.374 0.773 1.000 0.500 CB 1.065 18 residues pruned to eliminate duplicates Z: 18 16.504 1.768 0.587 0.786 0.941 0.647 CB 1.179 18 residues pruned to eliminate duplicates Z: 9 10.423 2.098 0.730 0.760 0.875 0.625 CB 0.921 9 residues pruned to eliminate duplicates Z: 14 10.459 1.920 0.354 0.707 0.923 0.615 CB 1.002 14 residues pruned to eliminate duplicates Z: 9 10.084 2.145 0.162 0.660 1.000 0.375 CB 1.233 9 residues pruned to eliminate duplicates Z: 13 9.727 1.956 0.080 0.666 0.917 0.500 CB 1.244 13 residues pruned to eliminate duplicates Z: 15 6.298 1.943 0.032 0.422 0.786 0.500 CB 1.158 15 residues pruned to eliminate duplicates Z: 10 3.812 1.936 0.037 0.404 0.667 0.333 CB 1.050 10 residues pruned to eliminate duplicates Z: 6 4.282 1.787 0.536 0.280 0.800 0.400 CB 1.117 6 residues pruned to eliminate duplicates Z: 22 9.163 1.908 0.285 0.524 0.762 0.381 CB 1.045 22 residues pruned to eliminate duplicates Z: 29 13.844 1.869 0.416 0.476 0.964 0.357 CB 1.050 22 residues pruned to eliminate duplicates Z: 6 2.851 2.049 0.051 0.509 0.600 0.600 CB 0.978 Z: 7 3.123 1.853 0.087 0.449 0.667 0.167 CB 1.001 6 residues pruned to eliminate duplicates Z: 7 3.946 1.625 0.222 0.594 0.667 0.667 CB 1.113 6 residues pruned to eliminate duplicates Z: 7 7.433 1.863 0.471 0.391 0.833 0.500 N 1.492 6 residues pruned to eliminate duplicates Z: 7 10.060 1.815 0.552 0.477 1.000 0.333 O 1.491 15 residues pruned to eliminate duplicates Z: 6 3.222 1.562 0.210 0.369 0.800 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 12 5.642 1.734 0.231 0.329 0.818 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 22 10.919 1.767 0.268 0.501 0.952 0.524 CB 1.116 22 residues pruned to eliminate duplicates Z: 24 11.028 1.792 0.303 0.397 0.783 0.348 CB 1.402 24 residues pruned to eliminate duplicates Z: 15 6.442 1.691 0.403 0.286 0.786 0.429 CB 1.175 15 residues pruned to eliminate duplicates Z: 16 10.214 1.740 0.481 0.485 0.933 0.600 CB 1.114 16 residues pruned to eliminate duplicates Z: 14 11.136 1.826 0.515 0.443 0.923 0.692 CB 1.283 14 residues pruned to eliminate duplicates Z: 19 11.145 1.731 0.656 0.478 0.944 0.500 CB 0.993 19 residues pruned to eliminate duplicates Z: 18 11.620 1.849 0.698 0.397 0.882 0.529 CB 1.134 18 residues pruned to eliminate duplicates Z: 13 9.037 1.742 0.740 0.365 0.833 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 16 8.701 1.798 0.477 0.432 0.867 0.467 CB 1.047 16 residues pruned to eliminate duplicates Z: 14 8.563 1.749 0.534 0.429 0.846 0.462 CB 1.126 14 residues pruned to eliminate duplicates Z: 30 10.865 1.887 0.430 0.302 0.828 0.483 CB 1.126 30 residues pruned to eliminate duplicates Z: 8 3.647 1.740 0.307 0.205 0.714 0.143 N 1.203 6 residues pruned to eliminate duplicates Z: 20 15.261 1.682 0.450 0.767 1.000 0.684 CB 1.133 20 residues pruned to eliminate duplicates Z: 7 3.385 1.639 0.262 0.565 0.833 0.333 CB 0.753 7 residues pruned to eliminate duplicates Z: 14 17.040 1.824 0.468 0.822 1.000 0.769 N 1.336 14 residues pruned to eliminate duplicates Z: 15 13.945 1.850 0.210 0.730 0.929 0.571 CB 1.458 15 residues pruned to eliminate duplicates Z: 16 14.242 1.881 0.251 0.684 0.933 0.733 N 1.414 16 residues pruned to eliminate duplicates Z: 13 12.104 1.858 0.506 0.574 0.917 0.583 N 1.269 13 residues pruned to eliminate duplicates Z: 12 12.332 1.956 0.468 0.750 0.818 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 15 14.076 1.874 0.406 0.809 0.857 0.786 CB 1.273 15 residues pruned to eliminate duplicates Z: 18 12.295 1.888 0.385 0.589 0.882 0.647 CB 1.187 18 residues pruned to eliminate duplicates Z: 8 8.392 1.815 0.324 0.728 0.857 0.571 N 1.253 8 residues pruned to eliminate duplicates Z: 11 7.453 1.789 0.358 0.522 0.800 0.500 CB 1.186 11 residues pruned to eliminate duplicates Z: 12 9.269 1.756 0.357 0.548 0.818 0.364 CB 1.367 12 residues pruned to eliminate duplicates Z: 14 15.859 1.842 0.597 0.740 0.923 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 23 12.152 1.910 0.375 0.471 0.773 0.318 CB 1.316 23 residues pruned to eliminate duplicates Z: 13 6.617 1.867 0.155 0.400 0.750 0.333 CB 1.312 13 residues pruned to eliminate duplicates Z: 13 5.699 1.940 0.241 0.264 0.667 0.417 CB 1.341 13 residues pruned to eliminate duplicates Z: 16 9.400 1.810 0.318 0.350 0.867 0.400 CB 1.380 16 residues pruned to eliminate duplicates Z: 14 11.601 1.893 0.553 0.436 0.846 0.692 CB 1.382 14 residues pruned to eliminate duplicates Z: 16 11.088 1.825 0.502 0.340 0.933 0.333 CB 1.333 16 residues pruned to eliminate duplicates Z: 6 4.605 1.698 0.460 0.383 0.800 0.600 N 1.177 6 residues pruned to eliminate duplicates Z: 19 10.342 1.751 0.485 0.312 0.889 0.444 CB 1.299 19 residues pruned to eliminate duplicates Z: 12 10.483 2.044 0.317 0.369 1.000 0.455 CB 1.351 12 residues pruned to eliminate duplicates Z: 26 8.362 1.849 0.320 0.280 0.800 0.320 CB 1.098 26 residues pruned to eliminate duplicates Z: 16 9.311 1.913 0.389 0.356 0.733 0.333 CB 1.441 16 residues pruned to eliminate duplicates Z: 14 11.799 2.021 0.374 0.402 1.000 0.538 CB 1.307 14 residues pruned to eliminate duplicates Z: 14 11.513 1.931 0.559 0.367 1.000 0.538 CB 1.223 14 residues pruned to eliminate duplicates Z: 21 13.067 1.876 0.420 0.408 0.900 0.550 N 1.342 27 residues pruned to eliminate duplicates Z: 9 8.865 1.578 0.504 0.679 1.000 0.750 N 1.120 9 residues pruned to eliminate duplicates Z: 21 13.944 1.876 0.441 0.419 0.900 0.500 CB 1.394 21 residues pruned to eliminate duplicates Z: 23 11.059 1.835 0.300 0.438 0.818 0.455 CB 1.289 23 residues pruned to eliminate duplicates Z: 8 6.790 1.663 0.313 0.622 0.857 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 7 6.409 1.748 0.569 0.483 0.667 0.333 N 1.455 7 residues pruned to eliminate duplicates Z: 23 13.614 1.715 0.520 0.487 0.864 0.455 CB 1.307 23 residues pruned to eliminate duplicates Z: 12 10.278 1.662 0.723 0.586 0.727 0.455 CB 1.370 11 residues pruned to eliminate duplicates Z: 14 8.861 1.579 0.590 0.608 0.769 0.462 CB 1.148 14 residues pruned to eliminate duplicates Z: 14 9.094 1.521 0.447 0.706 0.846 0.615 N 1.122 14 residues pruned to eliminate duplicates Z: 9 8.572 1.633 0.291 0.678 0.875 0.375 CB 1.394 9 residues pruned to eliminate duplicates Z: 16 7.836 1.628 0.936 0.530 0.800 0.333 N 0.779 22 residues pruned to eliminate duplicates Z: 9 14.423 1.637 0.840 0.837 1.000 0.750 O 1.267 9 residues pruned to eliminate duplicates Z: 10 16.474 1.762 0.899 0.829 0.889 0.556 O 1.389 10 residues pruned to eliminate duplicates Z: 16 15.419 1.869 0.538 0.615 0.933 0.867 CB 1.330 16 residues pruned to eliminate duplicates Z: 11 14.709 1.667 0.784 0.861 0.900 0.700 O 1.276 11 residues pruned to eliminate duplicates Z: 16 14.354 1.864 0.773 0.565 0.867 0.467 N 1.215 16 residues pruned to eliminate duplicates Z: 14 8.896 1.814 0.325 0.468 0.923 0.308 CB 1.149 14 residues pruned to eliminate duplicates Z: 16 9.179 1.796 0.599 0.410 0.800 0.467 N 1.134 16 residues pruned to eliminate duplicates Z: 15 14.311 1.919 0.746 0.564 0.857 0.643 CB 1.253 15 residues pruned to eliminate duplicates Z: 16 7.671 1.822 0.558 0.352 0.733 0.600 N 1.117 13 residues pruned to eliminate duplicates Z: 6 4.368 1.550 0.568 0.281 1.000 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 13 7.300 1.902 0.531 0.488 0.750 0.667 N 0.977 13 residues pruned to eliminate duplicates Z: 10 10.347 1.843 0.860 0.480 0.889 0.778 N 1.155 10 residues pruned to eliminate duplicates Z: 13 11.153 1.882 0.780 0.522 0.833 0.667 N 1.129 13 residues pruned to eliminate duplicates Z: 16 8.383 1.813 0.528 0.490 0.733 0.667 N 1.076 19 residues pruned to eliminate duplicates Z: 13 6.797 1.557 0.100 0.617 0.917 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 15 6.734 1.591 0.407 0.308 0.857 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 17 12.133 1.945 0.166 0.808 0.938 0.625 CB 1.091 14 residues pruned to eliminate duplicates Z: 12 17.217 2.148 0.363 0.895 1.000 0.636 CB 1.271 16 residues pruned to eliminate duplicates Z: 12 18.250 2.133 0.488 0.874 1.000 0.818 CB 1.262 12 residues pruned to eliminate duplicates Z: 10 12.929 2.065 0.384 0.884 1.000 0.778 CB 1.089 10 residues pruned to eliminate duplicates Z: 11 12.884 2.045 0.473 0.674 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 17 15.352 1.984 0.295 0.763 0.938 0.625 CB 1.261 13 residues pruned to eliminate duplicates Z: 12 15.912 2.047 0.440 0.855 1.000 0.636 CB 1.201 12 residues pruned to eliminate duplicates Z: 17 15.431 1.957 0.356 0.796 0.938 0.562 CB 1.197 17 residues pruned to eliminate duplicates Z: 13 17.938 2.124 0.530 0.892 1.000 0.833 CB 1.145 13 residues pruned to eliminate duplicates Z: 24 16.338 1.929 0.400 0.732 0.957 0.739 CB 1.071 17 residues pruned to eliminate duplicates Z: 15 16.812 2.035 0.398 0.912 1.000 1.000 CB 1.118 15 residues pruned to eliminate duplicates Z: 14 17.272 2.110 0.406 0.836 1.000 0.769 CB 1.209 14 residues pruned to eliminate duplicates Z: 15 15.582 2.064 0.554 0.844 0.929 0.786 CB 1.040 15 residues pruned to eliminate duplicates Z: 23 15.701 1.889 0.588 0.677 0.909 0.682 CB 1.043 23 residues pruned to eliminate duplicates Z: 25 16.207 1.878 0.457 0.684 0.875 0.625 CB 1.167 25 residues pruned to eliminate duplicates Z: 37 16.533 1.844 0.597 0.569 0.861 0.528 CB 1.017 35 residues pruned to eliminate duplicates Z: 6 4.375 1.653 0.289 0.441 0.800 0.200 CB 1.219 6 residues pruned to eliminate duplicates Z: 6 2.736 1.695 0.070 0.445 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 12 7.373 1.691 0.743 0.376 0.818 0.364 CB 1.052 21 residues pruned to eliminate duplicates Z: 25 13.869 1.860 0.469 0.688 0.917 0.708 CB 0.952 25 residues pruned to eliminate duplicates Z: 21 11.119 1.918 0.463 0.620 0.900 0.600 CB 0.879 21 residues pruned to eliminate duplicates 361 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 8 D: 17 E: 13 F: 10 G: 21 H: 14 I: 13 J: 7 K: 15 L: 11 M: 19 N: 13 O: 24 P: 8 Q: 46 R: 39 S: 66 CC for partial structure against native data = 23.26 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.777, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.786, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.792, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.793, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.790, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.788, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.785, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2966 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 510 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.900 1.800 0.485 0.403 0.800 0.400 CB 1.135 B: 7 13.591 2.163 0.541 0.799 0.833 0.833 CB 1.538 C: 7 6.000 1.868 0.174 0.514 0.833 0.667 CB 1.322 D: 17 21.598 1.987 0.606 0.887 0.938 0.750 CB 1.302 E: 14 9.931 1.731 0.504 0.684 0.846 0.462 CB 1.056 F: 11 13.832 1.928 0.517 0.818 0.900 0.700 CB 1.261 G: 12 15.767 1.825 0.584 0.839 0.909 0.818 CB 1.351 H: 18 23.420 1.965 0.549 0.838 0.941 0.765 CB 1.482 18 residues pruned to eliminate duplicates I: 13 13.135 1.636 0.671 0.896 0.833 0.667 CB 1.193 12 residues pruned to eliminate duplicates J: 11 4.314 1.835 0.302 0.289 0.800 0.300 CB 0.904 K: 12 17.224 1.821 0.719 0.776 0.909 0.636 CB 1.431 12 residues pruned to eliminate duplicates L: 14 21.345 2.013 0.677 0.867 1.000 0.846 CB 1.283 M: 10 14.491 1.828 0.547 0.816 1.000 0.778 CB 1.298 10 residues pruned to eliminate duplicates N: 15 11.469 1.719 0.539 0.760 0.857 0.500 CB 1.073 15 residues pruned to eliminate duplicates O: 18 21.744 1.871 0.447 0.878 1.000 0.824 CB 1.414 18 residues pruned to eliminate duplicates P: 10 13.694 2.011 0.654 0.851 0.889 0.778 CB 1.144 Q: 6 2.209 1.979 -0.050 0.777 1.000 1.000 CB 0.411 R: 15 17.730 1.932 0.350 0.883 1.000 0.786 CB 1.314 14 residues pruned to eliminate duplicates S: 22 8.438 1.864 0.369 0.359 0.810 0.619 CB 1.038 T: 15 15.596 1.949 0.457 0.857 1.000 0.714 CB 1.082 10 residues pruned to eliminate duplicates U: 15 10.095 2.005 0.706 0.435 0.929 0.643 CB 0.909 11 residues pruned to eliminate duplicates V: 7 7.681 2.068 -0.137 0.870 1.000 1.000 CB 1.283 7 residues pruned to eliminate duplicates W: 11 6.939 1.714 0.492 0.385 0.800 0.600 CB 1.212 X: 6 12.022 2.044 0.459 0.649 1.000 0.600 CB 1.568 7 residues pruned to eliminate duplicates Y: 10 10.810 1.632 0.354 0.877 0.889 0.667 CB 1.332 Z: 8 13.895 1.859 0.411 0.893 1.000 0.857 CB 1.438 Z: 13 18.989 1.901 0.476 0.860 1.000 0.667 CB 1.436 Z: 15 12.013 1.737 0.401 0.904 1.000 0.929 CB 0.940 8 residues pruned to eliminate duplicates Z: 12 14.548 2.021 0.315 0.871 1.000 1.000 CB 1.203 12 residues pruned to eliminate duplicates Z: 12 9.769 1.989 0.552 0.857 0.909 0.727 CB 0.773 12 residues pruned to eliminate duplicates Z: 8 11.080 1.706 0.583 0.854 1.000 0.714 CB 1.145 Z: 9 12.649 1.965 0.219 0.765 1.000 0.750 CB 1.475 Z: 14 13.031 1.779 0.570 0.872 1.000 0.769 CB 0.943 5 residues pruned to eliminate duplicates Z: 20 7.790 1.691 0.279 0.293 0.789 0.474 N 1.320 Z: 14 6.766 2.090 0.523 0.360 0.846 0.615 CB 0.810 14 residues pruned to eliminate duplicates Z: 16 16.611 1.937 0.503 0.788 0.933 0.600 N 1.225 9 residues pruned to eliminate duplicates Z: 16 13.460 1.944 0.172 0.903 1.000 0.933 CB 1.087 16 residues pruned to eliminate duplicates Z: 7 4.657 1.905 0.505 0.566 0.667 0.667 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 4.928 1.898 -0.047 0.498 0.857 0.571 CB 1.203 Z: 17 16.465 1.915 0.237 0.937 1.000 1.000 CB 1.209 17 residues pruned to eliminate duplicates Z: 7 6.533 1.820 0.120 0.528 1.000 0.667 CB 1.274 Z: 17 18.630 1.829 0.589 0.886 0.938 0.500 CB 1.233 17 residues pruned to eliminate duplicates Z: 11 9.511 1.917 0.524 0.447 0.900 0.300 N 1.208 Z: 6 5.105 2.037 0.142 0.814 1.000 0.800 CB 0.746 6 residues pruned to eliminate duplicates Z: 13 16.103 1.844 0.417 0.909 1.000 0.917 CB 1.263 13 residues pruned to eliminate duplicates Z: 8 10.730 1.812 0.485 0.564 1.000 0.286 CB 1.416 8 residues pruned to eliminate duplicates Z: 12 14.894 1.938 0.568 0.879 1.000 0.818 CB 1.072 11 residues pruned to eliminate duplicates Z: 10 9.277 1.946 0.448 0.444 1.000 0.667 CB 1.163 Z: 32 11.283 1.781 0.267 0.445 0.774 0.323 CB 1.228 36 residues pruned to eliminate duplicates Z: 7 7.481 2.028 0.240 0.509 1.000 0.667 CB 1.203 Z: 14 9.161 1.943 0.251 0.339 0.846 0.385 CB 1.473 14 residues pruned to eliminate duplicates Z: 8 11.229 1.910 0.230 0.890 1.000 0.857 CB 1.300 7 residues pruned to eliminate duplicates Z: 10 6.644 1.674 0.780 0.470 0.778 0.667 CB 0.985 Z: 6 3.292 1.704 0.087 0.465 0.800 0.600 CB 1.029 Z: 16 8.132 1.928 0.336 0.465 0.933 0.733 CB 0.905 16 residues pruned to eliminate duplicates Z: 12 17.471 2.067 0.417 0.904 1.000 0.909 CB 1.281 12 residues pruned to eliminate duplicates Z: 12 13.817 1.905 0.629 0.572 0.909 0.455 CB 1.377 7 residues pruned to eliminate duplicates Z: 14 7.718 1.815 0.547 0.577 0.846 0.462 CB 0.836 Z: 7 4.138 1.953 0.078 0.390 0.833 0.667 CB 1.083 18 residues pruned to eliminate duplicates Z: 11 11.833 1.863 0.406 0.907 1.000 0.800 CB 1.015 Z: 9 4.022 1.528 0.145 0.536 0.875 0.500 CB 0.896 9 residues pruned to eliminate duplicates Z: 13 16.685 1.935 0.500 0.809 0.917 0.667 CB 1.383 13 residues pruned to eliminate duplicates Z: 9 6.605 1.695 0.379 0.856 1.000 0.875 CB 0.737 Z: 7 12.873 1.642 0.856 0.876 1.000 1.000 N 1.253 Z: 6 11.031 2.067 0.408 0.849 1.000 0.800 CB 1.256 6 residues pruned to eliminate duplicates Z: 9 6.220 1.535 0.518 0.742 0.875 0.875 CB 0.868 Z: 13 14.253 1.728 0.220 0.823 1.000 0.833 CA 1.475 13 residues pruned to eliminate duplicates Z: 12 8.853 1.709 0.229 0.849 1.000 0.818 CB 0.942 12 residues pruned to eliminate duplicates Z: 7 12.537 1.817 0.579 0.804 1.000 0.833 N 1.368 Z: 10 5.745 1.662 0.793 0.385 0.556 0.333 C 1.307 10 residues pruned to eliminate duplicates Z: 12 9.983 1.901 0.370 0.437 0.909 0.727 CB 1.358 12 residues pruned to eliminate duplicates Z: 10 7.608 1.688 0.634 0.642 0.889 0.778 CB 0.906 Z: 6 3.440 1.398 0.643 0.298 0.800 0.600 CA 1.050 Z: 18 20.354 1.780 0.543 0.885 0.941 0.765 CB 1.379 17 residues pruned to eliminate duplicates Z: 11 7.568 1.894 0.133 0.871 1.000 0.700 CB 0.814 17 residues pruned to eliminate duplicates Z: 9 3.491 1.569 0.046 0.354 0.875 0.500 CB 1.007 Z: 8 7.838 1.666 0.219 0.715 1.000 0.714 N 1.200 8 residues pruned to eliminate duplicates Z: 8 7.208 1.784 0.191 0.841 1.000 0.857 CB 0.956 8 residues pruned to eliminate duplicates Z: 6 3.767 1.592 0.366 0.578 0.800 0.600 CB 0.898 Z: 12 15.320 1.876 0.480 0.864 0.909 0.909 CB 1.342 12 residues pruned to eliminate duplicates Z: 18 23.215 1.941 0.565 0.907 0.941 0.824 CB 1.399 18 residues pruned to eliminate duplicates Z: 12 10.919 1.832 0.642 0.550 0.909 0.727 CB 1.146 Z: 9 4.878 1.851 0.195 0.893 1.000 0.750 CB 0.560 9 residues pruned to eliminate duplicates Z: 6 4.419 1.986 0.038 0.719 1.000 1.000 CB 0.786 Z: 11 17.874 1.856 0.758 0.864 1.000 0.800 CB 1.270 19 residues pruned to eliminate duplicates Z: 16 12.995 1.823 0.604 0.706 0.867 0.400 CB 1.098 15 residues pruned to eliminate duplicates Z: 17 14.979 1.869 0.216 0.914 1.000 0.812 CB 1.166 17 residues pruned to eliminate duplicates Z: 8 5.576 1.861 0.517 0.791 1.000 0.857 CB 0.579 Z: 13 4.286 1.476 0.528 0.518 0.833 0.583 CB 0.647 Z: 14 12.914 1.708 0.271 0.849 1.000 0.769 CB 1.223 14 residues pruned to eliminate duplicates Z: 10 9.770 1.704 0.342 0.812 0.889 0.556 CB 1.222 Z: 8 6.905 1.843 0.151 0.831 1.000 0.857 CB 0.924 8 residues pruned to eliminate duplicates Z: 12 10.561 1.753 0.416 0.836 0.909 0.636 CB 1.056 12 residues pruned to eliminate duplicates Z: 10 13.616 1.965 0.427 0.793 0.889 0.889 N 1.408 10 residues pruned to eliminate duplicates Z: 18 6.389 1.589 0.524 0.238 0.706 0.353 N 1.227 12 residues pruned to eliminate duplicates Z: 14 21.210 1.878 0.871 0.841 0.923 0.308 CB 1.352 14 residues pruned to eliminate duplicates 6 1.567 1.376 0.584 0.308 0.600 0.200 CB 0.663 ? Z: 6 3.666 1.687 0.181 0.404 0.800 0.400 N 1.138 Z: 12 7.650 2.067 0.632 0.460 0.909 0.636 CB 0.784 12 residues pruned to eliminate duplicates Z: 7 4.305 1.726 0.308 0.586 0.667 0.667 CB 1.076 Z: 12 14.629 1.928 0.379 0.885 1.000 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 8 4.410 1.736 -0.205 0.400 1.000 0.714 N 1.342 Z: 18 17.146 1.810 0.608 0.902 0.941 0.706 CB 1.082 18 residues pruned to eliminate duplicates Z: 12 6.194 1.754 0.164 0.424 0.909 0.545 CB 1.089 Z: 6 2.205 1.504 0.260 0.294 0.600 0.400 N 1.092 Z: 7 10.003 1.760 0.753 0.646 1.000 0.667 CB 1.155 10 residues pruned to eliminate duplicates Z: 12 12.362 1.970 0.494 0.891 1.000 1.000 CB 0.911 12 residues pruned to eliminate duplicates Z: 7 6.753 1.615 0.640 0.660 0.833 0.333 CB 1.077 7 residues pruned to eliminate duplicates Z: 13 12.226 1.808 0.600 0.796 0.833 0.583 CB 1.130 11 residues pruned to eliminate duplicates Z: 7 2.405 1.605 -0.001 0.466 0.667 0.333 O 0.951 7 residues pruned to eliminate duplicates Z: 18 14.771 1.811 0.527 0.841 0.941 0.706 CB 1.026 18 residues pruned to eliminate duplicates Z: 13 8.922 1.751 0.632 0.785 1.000 0.583 CB 0.701 Z: 9 7.320 1.846 0.750 0.425 0.875 0.750 CB 0.990 6 1.379 1.324 -0.042 0.443 0.600 0.600 O 0.859 ? Z: 12 11.857 1.695 0.693 0.586 0.909 0.545 CB 1.262 10 residues pruned to eliminate duplicates 10 0.925 1.598 0.469 0.285 0.667 0.333 CB 0.251 ? Z: 8 5.396 1.907 0.381 0.359 0.714 0.286 CB 1.263 Z: 6 7.455 1.556 0.496 0.736 1.000 1.000 CB 1.159 Z: 11 8.159 1.593 0.447 0.731 0.900 0.800 O 1.010 9 residues pruned to eliminate duplicates Z: 11 8.412 1.767 0.283 0.486 0.900 0.700 CB 1.323 7 residues pruned to eliminate duplicates Z: 13 14.459 1.735 0.718 0.898 0.833 0.417 CB 1.202 13 residues pruned to eliminate duplicates Z: 12 13.665 1.689 0.550 0.871 1.000 0.818 O 1.148 12 residues pruned to eliminate duplicates Z: 12 5.262 1.636 0.168 0.475 0.818 0.364 CB 1.041 Z: 9 8.020 1.519 0.784 0.818 0.750 0.625 CB 1.059 8 residues pruned to eliminate duplicates Z: 7 19.308 1.976 1.060 0.881 1.000 0.833 N 1.402 7 residues pruned to eliminate duplicates Z: 6 4.720 1.440 0.529 0.442 1.000 0.400 N 1.017 Z: 10 4.129 1.605 0.157 0.449 0.778 0.556 CB 1.005 6 1.943 1.647 -0.085 0.533 0.800 0.400 CB 0.698 ? Z: 7 3.774 2.170 0.257 0.206 0.833 0.167 CB 0.960 Z: 7 2.021 1.489 0.111 0.361 0.667 0.500 CB 0.868 Z: 9 4.905 2.094 0.217 0.369 0.875 0.625 CB 0.895 9 residues pruned to eliminate duplicates Z: 8 7.040 1.606 0.666 0.756 0.857 0.429 CB 0.924 Z: 13 3.262 1.515 0.901 0.153 0.583 0.333 CB 0.858 13 residues pruned to eliminate duplicates Z: 11 4.673 1.363 0.699 0.815 0.900 0.800 CB 0.539 Z: 10 12.635 1.890 0.419 0.692 1.000 0.556 CB 1.317 16 residues pruned to eliminate duplicates Z: 11 10.756 1.915 0.231 0.912 1.000 1.000 CB 1.022 11 residues pruned to eliminate duplicates Z: 15 18.199 1.931 0.472 0.857 1.000 0.929 CB 1.261 24 residues pruned to eliminate duplicates Z: 9 6.355 1.738 0.242 0.559 1.000 0.750 CB 0.982 Z: 6 13.210 2.108 0.774 0.881 1.000 1.000 CB 1.144 6 residues pruned to eliminate duplicates Z: 8 3.476 1.516 0.640 0.348 0.714 0.429 N 0.872 Z: 7 13.805 1.697 0.704 0.832 1.000 0.833 N 1.463 7 residues pruned to eliminate duplicates Z: 8 6.350 1.510 0.205 0.863 1.000 1.000 N 0.967 Z: 17 15.050 1.860 0.321 0.859 0.938 0.812 CB 1.203 17 residues pruned to eliminate duplicates Z: 16 19.272 1.893 0.507 0.823 1.000 0.733 CB 1.318 15 residues pruned to eliminate duplicates Z: 12 6.832 1.694 0.338 0.511 0.727 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 6 2.536 1.375 0.506 0.276 0.600 0.600 O 1.177 6 residues pruned to eliminate duplicates Z: 6 5.276 1.801 0.142 0.661 0.800 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 7 7.534 1.377 0.703 0.833 1.000 0.833 CB 0.984 Z: 10 2.530 1.290 0.273 0.703 0.889 0.889 CB 0.480 Z: 7 3.397 1.365 0.529 0.348 0.667 0.333 N 1.176 Z: 7 8.189 1.640 0.472 0.813 0.833 0.833 N 1.266 7 residues pruned to eliminate duplicates Z: 7 4.774 1.942 0.401 0.746 1.000 0.500 CB 0.575 6 residues pruned to eliminate duplicates Z: 15 5.114 1.998 0.456 0.215 0.714 0.500 CB 0.919 15 residues pruned to eliminate duplicates Z: 8 13.190 1.806 0.499 0.772 1.000 0.857 CB 1.448 8 residues pruned to eliminate duplicates Z: 6 3.556 1.602 0.444 0.321 0.800 0.600 CB 1.047 7 residues pruned to eliminate duplicates Z: 18 19.648 1.831 0.578 0.899 0.941 0.706 CB 1.253 18 residues pruned to eliminate duplicates Z: 9 5.288 1.394 0.344 0.538 1.000 0.875 N 0.961 Z: 8 9.365 1.776 0.727 0.456 1.000 0.571 CB 1.208 Z: 11 5.549 1.864 0.401 0.415 0.800 0.700 CB 0.918 11 residues pruned to eliminate duplicates Z: 10 11.681 1.842 0.523 0.612 1.000 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 28 15.869 1.807 0.653 0.572 0.963 0.519 CB 0.990 32 residues pruned to eliminate duplicates Z: 6 3.697 1.580 0.020 0.292 1.000 0.600 N 1.296 Z: 6 3.034 1.558 0.291 0.429 0.800 0.400 CB 0.907 Z: 12 16.736 2.050 0.785 0.840 0.909 0.818 CB 1.132 12 residues pruned to eliminate duplicates Z: 12 4.196 1.603 0.843 0.209 0.636 0.364 CB 0.949 7 residues pruned to eliminate duplicates Z: 16 10.328 1.954 0.273 0.592 0.733 0.467 CB 1.338 16 residues pruned to eliminate duplicates Z: 14 9.431 1.889 0.360 0.324 0.846 0.462 CB 1.461 14 residues pruned to eliminate duplicates Z: 7 13.369 1.901 0.662 0.844 1.000 0.667 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 2.434 1.477 0.568 0.349 0.667 0.500 CB 0.758 Z: 7 5.020 1.787 0.242 0.423 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates 6 1.970 1.446 0.495 0.468 0.800 0.400 CB 0.527 ? Z: 8 6.878 1.764 0.384 0.873 0.857 0.857 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 9.538 1.919 0.463 0.469 1.000 0.600 CB 1.568 6 residues pruned to eliminate duplicates Z: 7 3.839 1.377 0.233 0.608 0.833 0.333 C 0.999 Z: 7 2.188 1.404 0.387 0.371 0.500 0.500 N 1.053 Z: 12 8.654 1.718 0.516 0.491 0.909 0.545 CB 1.112 10 residues pruned to eliminate duplicates Z: 10 8.455 1.708 0.434 0.829 1.000 0.889 CB 0.865 8 residues pruned to eliminate duplicates Z: 8 8.509 1.721 0.421 0.666 0.857 0.714 CB 1.317 7 residues pruned to eliminate duplicates Z: 10 15.716 1.785 0.632 0.829 1.000 0.778 N 1.353 11 residues pruned to eliminate duplicates Z: 10 9.827 1.654 0.761 0.847 0.778 0.556 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 3.316 1.597 0.502 0.272 1.000 0.200 CB 0.800 Z: 6 10.617 1.723 0.438 0.782 1.000 0.800 N 1.494 6 residues pruned to eliminate duplicates Z: 15 9.290 1.650 0.656 0.454 0.857 0.429 CB 1.112 9 residues pruned to eliminate duplicates Z: 16 16.953 1.955 0.669 0.820 0.867 0.667 CB 1.173 16 residues pruned to eliminate duplicates Z: 9 6.010 2.056 0.479 0.161 0.875 0.500 CB 1.208 9 residues pruned to eliminate duplicates 7 1.045 1.395 0.241 0.368 0.833 0.667 CB 0.341 ? Z: 9 11.372 1.944 0.509 0.807 0.875 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 7 2.467 1.199 -0.011 0.326 1.000 0.833 CA 1.029 Z: 8 3.452 1.527 0.614 0.392 0.714 0.429 N 0.831 8 residues pruned to eliminate duplicates Z: 6 2.139 1.173 0.709 0.314 0.800 0.400 N 0.733 Z: 7 15.429 1.963 0.788 0.852 1.000 0.667 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 5.362 1.890 0.150 0.546 0.800 0.400 CB 1.319 Z: 16 8.715 1.669 0.479 0.822 0.933 0.800 CB 0.739 16 residues pruned to eliminate duplicates Z: 11 9.196 1.842 0.322 0.848 0.800 0.700 CB 1.107 10 residues pruned to eliminate duplicates Z: 6 2.616 1.565 0.091 0.425 1.000 0.600 CB 0.741 Z: 8 6.830 1.798 0.686 0.878 1.000 0.857 CB 0.618 7 residues pruned to eliminate duplicates Z: 10 7.095 1.499 0.220 0.578 1.000 0.778 N 1.200 8 residues pruned to eliminate duplicates Z: 8 4.420 1.227 0.171 0.675 1.000 0.714 O 0.989 Z: 10 7.409 1.728 0.452 0.444 0.889 0.556 CB 1.173 7 residues pruned to eliminate duplicates Z: 13 13.839 1.825 0.572 0.683 0.917 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 7 3.237 1.316 0.305 0.511 0.833 0.500 CB 0.914 Z: 6 6.690 1.719 0.364 0.813 1.000 0.800 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 2.395 1.244 0.756 0.291 0.600 0.600 O 1.033 Z: 8 3.951 1.387 0.544 0.413 0.857 0.286 CB 0.891 Z: 7 4.071 1.867 -0.120 0.770 1.000 0.667 CB 0.796 6 residues pruned to eliminate duplicates Z: 7 3.666 1.713 0.310 0.364 0.667 0.667 N 1.158 Z: 8 6.594 1.585 0.703 0.617 1.000 0.571 CB 0.826 6 1.144 1.383 0.670 0.286 0.600 0.400 CB 0.470 ? Z: 12 8.595 1.764 0.291 0.865 1.000 0.909 CB 0.834 11 residues pruned to eliminate duplicates Z: 12 3.684 1.635 0.444 0.231 0.636 0.364 CB 1.011 Z: 12 10.238 1.755 0.505 0.782 0.909 0.727 CB 1.003 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.429 1.410 0.282 0.412 0.800 0.800 CB 0.824 6 residues pruned to eliminate duplicates Z: 7 6.868 2.085 0.183 0.616 0.833 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 8 6.706 1.579 0.476 0.797 1.000 0.857 CB 0.839 8 residues pruned to eliminate duplicates Z: 7 5.423 1.664 0.152 0.753 1.000 0.833 CB 0.922 7 residues pruned to eliminate duplicates Z: 12 7.501 1.615 0.325 0.618 1.000 0.818 CB 0.945 9 residues pruned to eliminate duplicates Z: 8 5.360 1.624 0.494 0.808 1.000 0.857 CB 0.639 8 residues pruned to eliminate duplicates Z: 13 6.292 1.539 0.452 0.570 0.917 0.333 CB 0.829 13 residues pruned to eliminate duplicates Z: 9 6.152 1.552 0.551 0.839 0.875 0.500 CB 0.771 10 residues pruned to eliminate duplicates Z: 10 5.667 1.461 0.621 0.813 0.889 0.556 CB 0.683 10 residues pruned to eliminate duplicates Z: 13 4.764 1.439 0.523 0.616 0.833 0.333 CB 0.674 13 residues pruned to eliminate duplicates Z: 8 6.494 1.682 0.372 0.435 0.857 0.714 O 1.327 5 residues pruned to eliminate duplicates Z: 8 3.998 1.301 0.884 0.338 0.714 0.143 O 1.030 Z: 6 5.642 1.718 0.447 0.462 0.800 0.400 CB 1.319 6 residues pruned to eliminate duplicates Z: 15 12.160 1.941 0.249 0.592 0.929 0.714 CB 1.323 15 residues pruned to eliminate duplicates Z: 17 13.671 1.950 0.375 0.613 0.875 0.750 CB 1.308 17 residues pruned to eliminate duplicates Z: 17 15.306 1.912 0.475 0.599 0.875 0.812 N 1.410 17 residues pruned to eliminate duplicates Z: 14 11.299 1.980 0.499 0.511 0.769 0.462 N 1.358 14 residues pruned to eliminate duplicates Z: 13 13.385 2.017 0.382 0.587 0.917 0.667 CB 1.391 13 residues pruned to eliminate duplicates Z: 15 9.908 1.965 0.059 0.530 0.929 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 14 10.700 2.012 0.329 0.559 0.769 0.615 N 1.363 14 residues pruned to eliminate duplicates Z: 18 17.150 1.921 0.564 0.615 0.882 0.706 CB 1.407 18 residues pruned to eliminate duplicates Z: 16 18.721 2.015 0.638 0.644 0.867 0.733 CB 1.477 16 residues pruned to eliminate duplicates Z: 18 14.849 1.966 0.530 0.536 0.824 0.588 CB 1.403 18 residues pruned to eliminate duplicates Z: 16 14.788 1.941 0.406 0.662 0.867 0.667 CB 1.390 16 residues pruned to eliminate duplicates Z: 17 19.150 1.982 0.610 0.645 0.875 0.688 CB 1.497 25 residues pruned to eliminate duplicates Z: 15 12.543 1.644 0.357 0.830 1.000 0.714 N 1.129 15 residues pruned to eliminate duplicates Z: 9 3.340 1.496 0.384 0.355 0.625 0.375 CB 1.068 5 residues pruned to eliminate duplicates Z: 8 6.378 1.730 0.366 0.780 0.857 0.286 CB 0.930 8 residues pruned to eliminate duplicates Z: 9 4.267 1.941 0.747 0.475 0.750 0.625 CB 0.608 9 residues pruned to eliminate duplicates Z: 7 3.788 2.094 0.468 0.398 0.667 0.333 CB 0.840 7 residues pruned to eliminate duplicates Z: 14 7.633 2.022 0.585 0.433 0.923 0.538 CB 0.767 14 residues pruned to eliminate duplicates Z: 14 5.166 1.906 0.362 0.253 0.769 0.308 CB 0.953 14 residues pruned to eliminate duplicates Z: 13 10.627 2.127 0.559 0.525 1.000 0.583 CB 0.903 13 residues pruned to eliminate duplicates Z: 15 7.471 2.024 0.464 0.448 0.857 0.429 CB 0.829 15 residues pruned to eliminate duplicates Z: 14 10.256 2.006 0.690 0.507 0.846 0.538 CB 0.984 26 residues pruned to eliminate duplicates Z: 13 6.409 1.984 0.804 0.461 0.667 0.583 CB 0.807 13 residues pruned to eliminate duplicates Z: 14 6.424 1.964 0.400 0.339 0.846 0.462 CB 0.913 14 residues pruned to eliminate duplicates Z: 19 7.189 1.954 0.446 0.365 0.833 0.556 CB 0.832 19 residues pruned to eliminate duplicates Z: 9 17.392 1.968 0.751 0.778 0.875 0.500 CB 1.596 9 residues pruned to eliminate duplicates Z: 10 10.776 1.873 0.567 0.538 0.889 0.667 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 10.860 1.896 0.748 0.747 0.750 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 8 7.767 2.006 0.207 0.526 0.857 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 10.517 1.935 0.420 0.587 1.000 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 7 15.968 1.984 0.751 0.793 1.000 1.000 CB 1.452 7 residues pruned to eliminate duplicates Z: 8 16.356 1.804 1.002 0.772 1.000 0.714 CB 1.345 7 residues pruned to eliminate duplicates Z: 6 6.046 1.741 0.431 0.488 0.800 0.600 O 1.373 6 residues pruned to eliminate duplicates Z: 9 6.673 1.856 0.562 0.267 0.750 0.250 N 1.414 9 residues pruned to eliminate duplicates Z: 11 5.916 1.726 0.736 0.316 0.600 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 10 4.818 1.846 0.785 0.163 0.667 0.000 N 1.104 10 residues pruned to eliminate duplicates Z: 15 9.831 1.809 0.742 0.642 0.714 0.357 N 1.023 15 residues pruned to eliminate duplicates Z: 14 10.575 1.818 0.531 0.497 0.846 0.538 N 1.249 14 residues pruned to eliminate duplicates Z: 11 10.359 1.808 0.831 0.565 0.800 0.400 N 1.162 11 residues pruned to eliminate duplicates Z: 16 15.653 1.981 0.539 0.672 0.800 0.533 N 1.414 17 residues pruned to eliminate duplicates Z: 14 13.267 1.845 0.309 0.811 0.923 0.692 CB 1.260 12 residues pruned to eliminate duplicates Z: 11 12.885 1.945 0.544 0.792 0.800 0.600 N 1.313 12 residues pruned to eliminate duplicates Z: 15 15.535 1.838 0.559 0.767 0.929 0.571 N 1.231 14 residues pruned to eliminate duplicates Z: 13 16.512 1.899 0.502 0.847 0.917 0.667 N 1.354 13 residues pruned to eliminate duplicates Z: 11 10.600 2.037 0.150 0.691 0.800 0.600 N 1.502 11 residues pruned to eliminate duplicates Z: 11 5.515 1.746 0.257 0.389 0.900 0.400 CB 0.994 11 residues pruned to eliminate duplicates Z: 17 12.350 1.903 0.224 0.660 0.812 0.562 N 1.405 21 residues pruned to eliminate duplicates Z: 11 7.920 1.869 0.231 0.776 0.900 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 9 7.988 1.922 0.294 0.566 1.000 0.625 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 3.539 1.265 0.859 0.325 1.000 0.000 N 0.815 6 residues pruned to eliminate duplicates Z: 6 5.081 1.545 0.590 0.328 1.000 0.400 CB 1.116 5 residues pruned to eliminate duplicates Z: 6 4.641 1.617 0.262 0.328 1.000 0.400 O 1.229 6 residues pruned to eliminate duplicates Z: 13 14.953 1.918 0.469 0.573 1.000 0.583 N 1.428 13 residues pruned to eliminate duplicates Z: 13 13.474 1.923 0.387 0.582 0.917 0.667 N 1.471 13 residues pruned to eliminate duplicates Z: 13 11.653 1.871 0.412 0.563 0.917 0.667 N 1.307 13 residues pruned to eliminate duplicates Z: 6 4.800 1.922 0.357 0.663 1.000 0.800 CB 0.707 Z: 7 14.593 2.067 0.436 0.884 1.000 1.000 CB 1.450 13 residues pruned to eliminate duplicates Z: 8 12.162 2.054 0.470 0.748 1.000 1.000 CB 1.219 8 residues pruned to eliminate duplicates Z: 8 9.043 1.988 0.509 0.758 0.857 0.857 CB 1.057 8 residues pruned to eliminate duplicates Z: 11 11.053 1.884 0.271 0.601 0.900 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 9 13.324 1.769 0.559 0.845 1.000 0.750 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 9.994 1.766 0.453 0.843 1.000 0.750 CB 1.026 8 residues pruned to eliminate duplicates Z: 14 13.394 1.715 0.587 0.904 1.000 0.923 CB 0.972 12 residues pruned to eliminate duplicates Z: 12 12.601 1.904 0.452 0.929 1.000 0.909 CB 0.962 14 residues pruned to eliminate duplicates Z: 11 8.736 1.924 0.179 0.860 1.000 0.800 CB 0.896 11 residues pruned to eliminate duplicates Z: 13 10.801 1.810 0.181 0.848 1.000 0.917 CB 1.082 12 residues pruned to eliminate duplicates Z: 11 9.537 1.884 0.348 0.858 0.900 0.900 CB 0.972 11 residues pruned to eliminate duplicates Z: 12 10.011 1.855 0.434 0.830 1.000 0.727 CB 0.853 12 residues pruned to eliminate duplicates Z: 11 9.088 1.842 0.366 0.827 1.000 0.800 CB 0.861 11 residues pruned to eliminate duplicates Z: 11 9.409 1.838 0.374 0.874 1.000 0.900 CB 0.858 11 residues pruned to eliminate duplicates Z: 12 12.122 1.850 0.516 0.749 1.000 0.636 CB 1.043 12 residues pruned to eliminate duplicates Z: 8 4.678 1.656 0.089 0.357 1.000 0.143 N 1.145 Z: 8 5.804 1.747 0.462 0.554 0.857 0.286 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 3.348 1.365 0.396 0.702 0.800 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 11 6.003 1.653 0.320 0.484 0.900 0.400 CB 0.982 8 residues pruned to eliminate duplicates Z: 15 13.552 1.922 0.322 0.835 0.929 0.857 CB 1.150 15 residues pruned to eliminate duplicates Z: 11 19.855 2.065 0.595 0.800 0.900 0.700 CB 1.630 12 residues pruned to eliminate duplicates Z: 15 17.685 1.900 0.517 0.838 0.929 0.714 CB 1.319 15 residues pruned to eliminate duplicates Z: 13 19.470 1.958 0.723 0.646 0.917 0.500 N 1.586 13 residues pruned to eliminate duplicates Z: 12 21.397 2.092 0.740 0.796 0.909 0.545 CB 1.505 12 residues pruned to eliminate duplicates Z: 14 24.012 2.068 0.887 0.881 0.923 0.769 CB 1.339 15 residues pruned to eliminate duplicates Z: 16 22.076 1.955 0.912 0.849 0.933 0.600 CB 1.211 16 residues pruned to eliminate duplicates Z: 16 22.417 1.963 0.889 0.817 1.000 0.733 CB 1.185 15 residues pruned to eliminate duplicates Z: 15 18.187 1.874 0.624 0.812 1.000 0.571 CB 1.218 15 residues pruned to eliminate duplicates Z: 16 21.036 1.956 0.761 0.672 1.000 0.533 CB 1.345 16 residues pruned to eliminate duplicates Z: 16 20.364 1.952 0.787 0.816 1.000 0.733 CB 1.145 16 residues pruned to eliminate duplicates Z: 16 23.237 2.002 0.794 0.703 1.000 0.800 CB 1.389 16 residues pruned to eliminate duplicates Z: 16 18.106 1.872 0.804 0.760 0.867 0.600 CB 1.267 16 residues pruned to eliminate duplicates Z: 10 10.843 1.920 0.596 0.455 0.889 0.444 CB 1.390 9 residues pruned to eliminate duplicates Z: 6 3.100 1.320 0.755 0.365 0.800 0.400 CB 0.865 5 residues pruned to eliminate duplicates Z: 8 10.725 1.859 0.874 0.551 0.714 0.429 N 1.550 8 residues pruned to eliminate duplicates Z: 13 11.807 1.780 0.884 0.406 0.917 0.500 CB 1.223 15 residues pruned to eliminate duplicates Z: 7 15.267 1.860 0.994 0.736 1.000 0.500 N 1.360 11 residues pruned to eliminate duplicates Z: 6 14.606 1.840 1.150 0.808 1.000 0.200 N 1.262 10 residues pruned to eliminate duplicates Z: 7 11.578 1.779 0.709 0.845 0.833 0.667 N 1.388 6 residues pruned to eliminate duplicates Z: 7 13.810 1.821 0.903 0.727 1.000 0.333 CB 1.326 7 residues pruned to eliminate duplicates Z: 14 12.909 1.959 0.146 0.866 1.000 0.769 CB 1.167 14 residues pruned to eliminate duplicates Z: 18 17.708 1.967 0.342 0.837 1.000 0.765 CB 1.217 18 residues pruned to eliminate duplicates Z: 8 10.347 2.056 0.242 0.849 0.857 0.857 CB 1.325 8 residues pruned to eliminate duplicates Z: 17 16.021 2.001 0.329 0.854 0.812 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 15 18.615 2.054 0.482 0.829 0.857 0.643 CB 1.435 15 residues pruned to eliminate duplicates Z: 13 13.765 2.020 0.687 0.724 0.750 0.583 CB 1.270 13 residues pruned to eliminate duplicates Z: 16 16.442 1.985 0.620 0.849 0.867 0.600 CB 1.129 16 residues pruned to eliminate duplicates Z: 13 15.782 1.978 0.623 0.747 0.833 0.417 CB 1.365 13 residues pruned to eliminate duplicates Z: 18 16.270 1.917 0.505 0.815 0.882 0.706 CB 1.179 18 residues pruned to eliminate duplicates Z: 14 11.975 1.880 0.628 0.736 0.692 0.538 N 1.269 14 residues pruned to eliminate duplicates Z: 17 19.285 2.008 0.727 0.819 0.750 0.688 N 1.405 17 residues pruned to eliminate duplicates Z: 19 21.393 1.927 0.606 0.780 1.000 0.667 CB 1.273 19 residues pruned to eliminate duplicates Z: 19 17.767 1.811 0.749 0.775 0.889 0.444 N 1.166 19 residues pruned to eliminate duplicates Z: 16 21.428 2.044 0.447 0.873 0.933 0.867 CB 1.460 16 residues pruned to eliminate duplicates Z: 21 20.069 1.881 0.514 0.806 0.950 0.700 CB 1.270 21 residues pruned to eliminate duplicates Z: 19 20.470 1.907 0.535 0.849 0.944 0.667 N 1.294 19 residues pruned to eliminate duplicates Z: 24 18.414 1.801 0.571 0.689 0.913 0.652 CB 1.250 24 residues pruned to eliminate duplicates Z: 10 8.667 1.705 0.353 0.677 0.889 0.556 CB 1.197 9 residues pruned to eliminate duplicates Z: 11 10.862 1.723 0.513 0.899 1.000 0.800 CB 0.942 11 residues pruned to eliminate duplicates Z: 11 5.761 1.826 0.559 0.527 0.700 0.300 CB 0.890 11 residues pruned to eliminate duplicates Z: 9 12.132 1.868 0.491 0.689 0.875 0.375 N 1.480 10 residues pruned to eliminate duplicates Z: 13 11.624 1.650 0.422 0.797 0.917 0.667 O 1.203 12 residues pruned to eliminate duplicates Z: 13 15.007 1.669 0.602 0.765 1.000 0.750 O 1.281 13 residues pruned to eliminate duplicates Z: 12 11.541 1.743 0.368 0.778 0.909 0.727 O 1.256 12 residues pruned to eliminate duplicates Z: 12 9.806 1.723 0.184 0.732 0.909 0.545 CB 1.293 12 residues pruned to eliminate duplicates Z: 12 11.922 1.754 0.337 0.706 0.909 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 6 5.185 1.593 0.441 0.567 0.800 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 11 5.237 1.708 0.222 0.576 0.700 0.400 CB 1.053 11 residues pruned to eliminate duplicates Z: 20 12.010 1.838 0.703 0.421 0.789 0.526 CB 1.211 20 residues pruned to eliminate duplicates Z: 19 7.415 1.877 0.389 0.398 0.778 0.500 CB 0.960 19 residues pruned to eliminate duplicates Z: 18 9.094 1.903 0.404 0.393 0.765 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 15 6.711 1.827 0.514 0.353 0.786 0.500 CB 0.968 15 residues pruned to eliminate duplicates Z: 13 7.332 1.953 0.470 0.485 0.750 0.667 CB 0.998 13 residues pruned to eliminate duplicates Z: 15 8.860 1.910 0.432 0.451 0.786 0.643 CB 1.159 15 residues pruned to eliminate duplicates Z: 12 8.931 1.970 0.343 0.459 0.909 0.818 CB 1.167 12 residues pruned to eliminate duplicates Z: 14 7.000 1.780 0.203 0.439 0.923 0.769 CB 1.046 14 residues pruned to eliminate duplicates Z: 8 5.384 1.736 0.680 0.376 0.857 0.714 CB 0.929 8 residues pruned to eliminate duplicates Z: 22 15.128 1.751 0.596 0.606 1.000 0.619 CB 1.068 20 residues pruned to eliminate duplicates Z: 6 3.745 1.632 1.071 0.751 0.800 0.400 CB 0.495 6 residues pruned to eliminate duplicates Z: 17 9.468 1.845 0.557 0.482 0.750 0.562 CB 1.119 17 residues pruned to eliminate duplicates Z: 10 9.080 1.831 0.549 0.601 0.889 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 19 14.124 1.800 0.407 0.619 0.889 0.722 CB 1.321 19 residues pruned to eliminate duplicates Z: 8 6.985 1.682 0.752 0.703 0.714 0.571 N 1.042 8 residues pruned to eliminate duplicates Z: 9 7.598 1.741 0.449 0.687 0.750 0.500 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 7.057 1.902 0.351 0.733 0.714 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 6.291 1.787 0.495 0.458 0.800 0.600 O 1.375 Z: 6 10.361 1.814 1.235 0.780 0.800 0.600 CB 1.116 5 residues pruned to eliminate duplicates Z: 8 8.274 1.508 0.235 0.825 1.000 0.714 N 1.267 7 residues pruned to eliminate duplicates Z: 6 9.612 1.842 0.183 0.806 1.000 0.600 N 1.512 8 residues pruned to eliminate duplicates Z: 8 9.061 1.546 0.366 0.787 1.000 0.714 CB 1.260 6 residues pruned to eliminate duplicates Z: 6 9.515 1.673 0.365 0.841 1.000 0.800 N 1.389 7 residues pruned to eliminate duplicates Z: 6 6.466 1.853 0.061 0.720 0.800 0.600 N 1.505 6 residues pruned to eliminate duplicates Z: 7 3.408 1.750 -0.192 0.543 0.667 0.667 CB 1.414 7 residues pruned to eliminate duplicates Z: 19 11.744 1.912 0.375 0.459 1.000 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 7.726 1.895 0.163 0.811 0.875 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 11 5.200 1.733 0.163 0.486 0.700 0.400 CB 1.181 11 residues pruned to eliminate duplicates Z: 14 10.338 1.856 0.375 0.693 0.923 0.615 CB 1.020 21 residues pruned to eliminate duplicates Z: 17 17.892 1.812 0.734 0.765 1.000 0.812 CB 1.125 16 residues pruned to eliminate duplicates Z: 12 8.435 1.767 0.491 0.699 1.000 0.636 CB 0.805 12 residues pruned to eliminate duplicates Z: 19 8.636 1.776 0.702 0.520 0.833 0.222 CB 0.793 19 residues pruned to eliminate duplicates Z: 12 8.182 1.837 0.434 0.692 0.909 0.455 CB 0.864 12 residues pruned to eliminate duplicates Z: 12 8.102 1.950 0.219 0.604 0.727 0.273 CB 1.280 12 residues pruned to eliminate duplicates Z: 12 5.634 1.833 0.260 0.448 0.727 0.545 CB 1.067 5 residues pruned to eliminate duplicates 6 1.499 1.459 0.632 0.474 1.000 0.800 CB 0.289 ? Z: 6 5.240 1.795 0.163 0.632 1.000 0.800 N 0.992 6 residues pruned to eliminate duplicates Z: 12 7.930 2.185 0.431 0.338 0.818 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 7 5.529 2.200 0.344 0.197 0.667 0.500 CB 1.643 7 residues pruned to eliminate duplicates Z: 11 7.302 2.185 0.314 0.402 0.800 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 9 4.063 1.951 0.390 0.172 0.750 0.250 CB 1.052 9 residues pruned to eliminate duplicates Z: 12 8.497 2.115 0.310 0.404 0.909 0.455 CB 1.125 12 residues pruned to eliminate duplicates Z: 11 4.223 1.927 0.214 0.133 0.700 0.200 CB 1.288 11 residues pruned to eliminate duplicates Z: 7 4.629 1.817 -0.033 0.328 1.000 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 13 15.462 1.677 0.682 0.807 1.000 0.750 O 1.210 13 residues pruned to eliminate duplicates Z: 13 14.120 1.810 0.434 0.706 1.000 0.667 O 1.303 19 residues pruned to eliminate duplicates Z: 12 21.674 1.844 0.928 0.868 1.000 0.545 O 1.345 16 residues pruned to eliminate duplicates Z: 11 16.653 1.832 0.504 0.808 1.000 0.600 O 1.461 11 residues pruned to eliminate duplicates Z: 14 11.628 1.746 0.513 0.393 1.000 0.538 CB 1.366 7 residues pruned to eliminate duplicates Z: 12 18.917 1.792 0.727 0.893 0.909 0.727 O 1.456 12 residues pruned to eliminate duplicates Z: 11 13.170 1.795 0.672 0.746 0.900 0.700 O 1.237 11 residues pruned to eliminate duplicates Z: 26 11.220 1.780 0.360 0.376 0.800 0.360 CB 1.323 26 residues pruned to eliminate duplicates Z: 6 3.243 1.446 0.301 0.337 0.800 0.400 O 1.151 5 residues pruned to eliminate duplicates Z: 13 10.529 1.876 0.096 0.846 0.917 0.750 CB 1.199 13 residues pruned to eliminate duplicates Z: 7 4.508 1.869 -0.006 0.359 0.833 0.833 N 1.384 7 residues pruned to eliminate duplicates Z: 12 13.310 1.981 0.362 0.833 0.909 0.727 CB 1.228 12 residues pruned to eliminate duplicates Z: 12 13.717 1.950 0.303 0.840 1.000 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 11 16.909 1.918 0.711 0.808 1.000 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 11.799 1.921 0.561 0.718 0.800 0.400 CB 1.277 11 residues pruned to eliminate duplicates Z: 12 14.611 1.913 0.762 0.727 0.909 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 17 12.452 1.750 0.493 0.752 0.875 0.375 N 1.088 17 residues pruned to eliminate duplicates Z: 14 10.516 1.747 0.638 0.536 0.769 0.538 CB 1.279 14 residues pruned to eliminate duplicates Z: 14 17.384 1.882 0.534 0.776 1.000 0.462 CB 1.309 32 residues pruned to eliminate duplicates Z: 10 13.890 1.764 0.987 0.826 0.889 0.444 CB 1.121 10 residues pruned to eliminate duplicates Z: 7 8.025 1.764 0.778 0.645 0.833 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 24 14.224 1.893 0.574 0.544 0.783 0.478 CB 1.219 12 residues pruned to eliminate duplicates Z: 9 6.954 1.613 0.686 0.537 1.000 0.375 CB 0.872 11 residues pruned to eliminate duplicates Z: 6 6.506 1.678 0.845 0.623 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 7.941 1.726 0.527 0.487 1.000 0.800 CA 1.366 6 residues pruned to eliminate duplicates Z: 6 3.151 1.490 0.454 0.346 1.000 0.400 N 0.769 5 residues pruned to eliminate duplicates Z: 12 9.491 1.604 0.515 0.601 0.909 0.545 N 1.177 10 residues pruned to eliminate duplicates Z: 8 5.089 1.283 0.651 0.520 1.000 0.429 N 0.891 Z: 10 11.144 1.684 0.286 0.797 1.000 0.667 N 1.323 13 residues pruned to eliminate duplicates Z: 14 13.095 1.581 0.571 0.834 0.846 0.615 O 1.296 14 residues pruned to eliminate duplicates Z: 10 9.666 1.627 0.542 0.784 0.778 0.556 O 1.286 12 residues pruned to eliminate duplicates Z: 10 13.512 1.657 0.520 0.832 1.000 0.778 O 1.342 8 residues pruned to eliminate duplicates Z: 9 10.599 1.698 0.382 0.813 0.875 0.500 O 1.390 9 residues pruned to eliminate duplicates Z: 9 7.920 1.691 0.404 0.646 0.750 0.250 N 1.372 9 residues pruned to eliminate duplicates Z: 7 6.265 1.746 0.246 0.565 0.833 0.333 O 1.324 7 residues pruned to eliminate duplicates Z: 10 8.977 1.633 0.599 0.756 0.889 0.556 N 1.026 10 residues pruned to eliminate duplicates Z: 9 9.614 1.658 0.598 0.689 0.875 0.250 N 1.234 9 residues pruned to eliminate duplicates Z: 8 6.916 1.621 0.693 0.365 1.000 0.429 N 1.101 7 residues pruned to eliminate duplicates Z: 11 13.881 1.539 0.962 0.811 1.000 0.700 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 13.333 1.675 0.962 0.835 0.778 0.667 N 1.303 10 residues pruned to eliminate duplicates Z: 13 12.497 1.842 0.646 0.545 0.917 0.583 CB 1.242 25 residues pruned to eliminate duplicates Z: 9 7.291 1.703 0.394 0.750 0.875 0.500 CB 0.993 Z: 8 9.479 1.722 0.773 0.829 0.857 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 8.988 1.535 0.737 0.834 0.800 0.700 O 0.999 9 residues pruned to eliminate duplicates Z: 9 4.409 1.643 0.900 0.415 0.500 0.500 CB 1.092 7 residues pruned to eliminate duplicates Z: 6 5.930 1.529 1.060 0.442 1.000 1.000 CA 0.894 6 residues pruned to eliminate duplicates Z: 15 9.678 1.739 1.014 0.444 0.786 0.571 CB 0.996 15 residues pruned to eliminate duplicates Z: 7 7.921 1.832 0.721 0.670 0.833 0.833 CB 1.052 7 residues pruned to eliminate duplicates Z: 15 9.214 1.707 0.857 0.543 0.786 0.500 CB 0.948 15 residues pruned to eliminate duplicates Z: 16 8.639 1.710 0.710 0.472 0.800 0.467 CB 0.980 16 residues pruned to eliminate duplicates Z: 16 9.762 1.742 0.518 0.455 0.867 0.533 CB 1.152 8 residues pruned to eliminate duplicates Z: 12 16.185 2.002 0.528 0.853 0.909 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 14 14.855 2.039 0.440 0.810 0.923 0.692 CB 1.161 13 residues pruned to eliminate duplicates Z: 15 17.093 1.984 0.661 0.850 0.929 0.786 CB 1.106 15 residues pruned to eliminate duplicates Z: 17 17.371 1.939 0.448 0.656 0.938 0.688 CB 1.428 17 residues pruned to eliminate duplicates Z: 12 12.352 1.944 0.617 0.846 0.909 0.818 CB 0.968 12 residues pruned to eliminate duplicates Z: 13 18.918 2.073 0.590 0.864 1.000 0.750 CB 1.215 13 residues pruned to eliminate duplicates Z: 15 14.280 2.011 0.386 0.727 0.929 0.714 CB 1.202 15 residues pruned to eliminate duplicates Z: 18 16.889 1.943 0.550 0.732 0.941 0.588 CB 1.173 18 residues pruned to eliminate duplicates Z: 15 16.939 1.975 0.608 0.709 0.929 0.714 CB 1.270 15 residues pruned to eliminate duplicates Z: 15 16.008 1.958 0.459 0.812 1.000 0.786 CB 1.142 15 residues pruned to eliminate duplicates Z: 14 17.766 2.020 0.475 0.806 1.000 0.769 CB 1.267 14 residues pruned to eliminate duplicates Z: 18 16.380 1.951 0.551 0.746 0.941 0.529 CB 1.120 18 residues pruned to eliminate duplicates Z: 29 16.621 1.891 0.438 0.580 0.893 0.607 CB 1.198 25 residues pruned to eliminate duplicates Z: 15 13.388 1.957 0.434 0.837 0.929 0.857 CB 1.027 15 residues pruned to eliminate duplicates Z: 35 14.937 1.831 0.565 0.428 0.853 0.471 CB 1.129 36 residues pruned to eliminate duplicates Z: 8 6.968 1.699 0.553 0.551 1.000 0.714 CB 0.950 8 residues pruned to eliminate duplicates Z: 18 9.962 1.830 0.621 0.317 0.824 0.471 CB 1.210 18 residues pruned to eliminate duplicates Z: 12 8.223 1.727 0.639 0.371 0.727 0.364 CB 1.383 12 residues pruned to eliminate duplicates Z: 24 10.301 1.737 0.418 0.376 0.826 0.435 CB 1.205 24 residues pruned to eliminate duplicates Z: 21 10.552 1.774 0.574 0.411 0.850 0.500 CB 1.091 21 residues pruned to eliminate duplicates Z: 9 8.272 1.850 0.829 0.350 0.750 0.375 N 1.355 9 residues pruned to eliminate duplicates Z: 22 8.456 1.798 0.577 0.417 0.762 0.524 CB 0.932 22 residues pruned to eliminate duplicates Z: 15 9.087 1.821 0.572 0.449 0.929 0.500 CB 0.963 15 residues pruned to eliminate duplicates Z: 12 8.848 1.773 0.521 0.433 0.909 0.455 N 1.166 12 residues pruned to eliminate duplicates Z: 28 15.099 1.817 0.404 0.433 0.963 0.519 CB 1.267 28 residues pruned to eliminate duplicates Z: 24 8.066 1.771 0.338 0.353 0.826 0.478 CB 1.008 24 residues pruned to eliminate duplicates Z: 11 3.369 1.535 0.592 0.410 0.500 0.300 N 0.958 Z: 11 13.280 2.071 0.184 0.812 1.000 0.900 CB 1.305 11 residues pruned to eliminate duplicates Z: 12 13.215 2.053 0.275 0.665 0.909 0.818 CB 1.438 25 residues pruned to eliminate duplicates Z: 13 16.976 1.973 0.314 0.843 1.000 1.000 CB 1.407 13 residues pruned to eliminate duplicates Z: 14 9.247 1.978 0.228 0.601 1.000 0.692 CB 0.959 14 residues pruned to eliminate duplicates Z: 14 10.540 2.002 0.319 0.578 0.923 0.615 CB 1.112 14 residues pruned to eliminate duplicates Z: 17 14.038 1.938 0.399 0.639 1.000 0.812 CB 1.136 17 residues pruned to eliminate duplicates Z: 16 12.206 1.895 0.453 0.665 0.867 0.400 CB 1.134 16 residues pruned to eliminate duplicates Z: 18 9.652 1.832 0.469 0.447 0.882 0.529 CB 1.041 12 residues pruned to eliminate duplicates Z: 12 17.509 1.986 0.867 0.791 0.909 0.636 CB 1.213 17 residues pruned to eliminate duplicates Z: 15 16.752 1.833 0.820 0.775 0.857 0.357 CB 1.229 14 residues pruned to eliminate duplicates Z: 14 22.216 1.903 0.811 0.838 1.000 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 20 18.742 1.679 0.686 0.781 0.947 0.474 CB 1.251 16 residues pruned to eliminate duplicates Z: 17 12.119 1.730 0.382 0.800 0.875 0.750 CB 1.114 17 residues pruned to eliminate duplicates Z: 9 3.853 1.530 0.397 0.433 0.750 0.250 CB 0.911 6 residues pruned to eliminate duplicates Z: 18 14.139 1.735 0.488 0.809 0.882 0.765 CB 1.150 18 residues pruned to eliminate duplicates Z: 11 8.227 1.736 0.485 0.389 0.900 0.500 CB 1.262 11 residues pruned to eliminate duplicates 376 residues left after pruning, divided into chains as follows: A: 18 B: 6 C: 6 D: 7 E: 12 F: 8 G: 20 H: 10 I: 17 J: 16 K: 14 L: 6 M: 15 N: 8 O: 13 P: 25 Q: 9 R: 43 S: 18 T: 26 U: 12 V: 11 W: 6 X: 50 CC for partial structure against native data = 24.25 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.578, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.773, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.783, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.791, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.791, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.792, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.790, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.789, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.786, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2877 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 507 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 12.058 1.714 0.687 0.772 0.833 0.583 CB 1.136 B: 11 15.405 2.059 0.443 0.905 1.000 0.900 CB 1.167 C: 13 11.120 1.769 0.410 0.822 0.917 0.833 CB 1.062 D: 12 15.765 1.882 0.581 0.862 1.000 0.818 CB 1.173 E: 10 16.761 1.843 0.570 0.854 1.000 0.889 N 1.425 13 residues pruned to eliminate duplicates F: 12 6.652 1.577 0.792 0.360 0.909 0.455 CB 0.908 G: 8 8.349 1.719 0.454 0.840 0.857 0.857 CB 1.099 H: 23 11.347 1.819 0.651 0.379 0.818 0.500 CB 1.121 12 residues pruned to eliminate duplicates I: 8 4.902 1.590 0.830 0.413 0.571 0.571 CB 1.221 J: 9 11.973 1.864 0.658 0.709 0.875 0.750 CB 1.295 K: 7 11.459 1.954 0.390 0.879 1.000 0.833 CB 1.249 L: 16 17.543 1.912 0.568 0.718 0.867 0.733 CB 1.432 13 residues pruned to eliminate duplicates M: 11 15.470 1.785 0.544 0.818 0.900 0.900 O 1.497 N: 17 19.962 1.936 0.672 0.711 0.938 0.438 CB 1.358 16 residues pruned to eliminate duplicates O: 9 15.771 1.860 0.493 0.812 1.000 0.750 CB 1.530 9 residues pruned to eliminate duplicates P: 11 10.806 1.854 0.769 0.483 0.800 0.500 CB 1.325 Q: 14 10.126 1.955 0.948 0.548 1.000 0.846 CB 0.703 R: 8 6.260 1.650 0.386 0.521 0.857 0.571 N 1.183 8 residues pruned to eliminate duplicates S: 10 13.270 1.904 0.491 0.864 1.000 0.778 CB 1.142 T: 8 3.343 1.657 0.033 0.335 0.857 0.857 CB 1.030 U: 14 25.173 1.971 0.720 0.919 1.000 0.846 CB 1.451 7 residues pruned to eliminate duplicates V: 18 19.238 1.936 0.391 0.891 0.941 0.824 CB 1.323 W: 15 16.038 1.896 0.472 0.753 0.929 0.500 CB 1.320 X: 13 16.608 1.935 0.789 0.865 0.833 0.833 N 1.217 13 residues pruned to eliminate duplicates Y: 10 15.495 1.763 0.766 0.737 1.000 0.667 CB 1.342 10 residues pruned to eliminate duplicates Z: 13 15.627 2.035 0.577 0.881 0.917 0.833 CB 1.110 11 residues pruned to eliminate duplicates Z: 11 11.274 1.874 0.445 0.904 1.000 1.000 CB 0.938 11 residues pruned to eliminate duplicates Z: 11 14.541 2.046 0.824 0.782 0.800 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 12 21.926 1.945 0.702 0.904 0.909 0.727 N 1.565 13 residues pruned to eliminate duplicates Z: 12 16.087 1.812 0.563 0.819 1.000 0.727 CB 1.299 10 residues pruned to eliminate duplicates Z: 12 6.770 1.875 0.208 0.382 0.818 0.636 N 1.249 Z: 6 5.360 1.492 0.636 0.798 0.800 0.800 O 0.946 6 residues pruned to eliminate duplicates Z: 7 3.878 1.654 0.283 0.474 0.667 0.667 CB 1.149 Z: 14 15.086 1.844 0.419 0.892 1.000 0.923 CB 1.149 11 residues pruned to eliminate duplicates Z: 7 5.790 1.542 0.341 0.833 1.000 0.667 CB 0.858 Z: 14 19.050 1.722 0.582 0.888 1.000 0.846 N 1.397 9 residues pruned to eliminate duplicates Z: 17 16.488 1.890 0.515 0.910 1.000 1.000 CB 1.021 17 residues pruned to eliminate duplicates Z: 7 3.865 1.509 0.827 0.397 0.667 0.500 CB 0.957 7 residues pruned to eliminate duplicates Z: 12 18.946 1.886 0.834 0.856 1.000 0.727 N 1.218 11 residues pruned to eliminate duplicates Z: 6 6.905 2.046 0.532 0.824 1.000 0.800 CB 0.744 Z: 14 13.932 1.868 0.579 0.827 1.000 0.692 CB 0.987 13 residues pruned to eliminate duplicates Z: 7 14.610 1.776 0.755 0.882 1.000 1.000 O 1.385 Z: 13 14.331 1.792 1.029 0.806 0.833 0.667 CB 1.046 7 residues pruned to eliminate duplicates Z: 18 22.733 1.959 0.499 0.842 0.941 0.882 CB 1.486 18 residues pruned to eliminate duplicates Z: 14 8.829 1.701 0.352 0.446 0.923 0.385 N 1.219 11 residues pruned to eliminate duplicates Z: 6 4.633 1.627 -0.183 0.775 1.000 0.600 CB 1.222 Z: 7 7.119 1.967 0.274 0.905 1.000 1.000 CB 0.826 Z: 8 11.286 1.736 0.504 0.730 1.000 0.571 N 1.328 Z: 9 3.228 1.841 0.308 0.307 0.750 0.625 CB 0.783 Z: 6 2.389 1.345 0.420 0.759 0.800 0.600 CB 0.556 6 residues pruned to eliminate duplicates Z: 10 7.462 1.846 0.442 0.345 0.778 0.222 CB 1.422 10 residues pruned to eliminate duplicates Z: 10 13.468 1.920 0.677 0.893 0.889 0.778 CB 1.126 9 residues pruned to eliminate duplicates Z: 6 7.795 1.956 0.078 0.603 1.000 0.600 N 1.499 Z: 8 3.638 1.618 0.409 0.804 1.000 0.714 CB 0.462 Z: 7 7.208 1.861 0.210 0.497 1.000 0.667 CB 1.311 Z: 10 7.366 1.780 0.148 0.462 0.889 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 13 16.380 1.811 0.238 0.899 1.000 0.833 O 1.507 13 residues pruned to eliminate duplicates Z: 8 7.600 1.801 0.592 0.860 0.857 0.571 CB 0.859 Z: 7 6.382 2.016 0.724 0.814 0.833 0.667 CB 0.684 Z: 13 10.362 1.719 0.676 0.630 0.833 0.750 CB 1.102 7 1.223 1.648 -0.082 0.244 0.500 0.333 CB 0.887 ? Z: 8 4.671 1.820 0.255 0.497 0.714 0.429 CB 1.085 Z: 8 5.615 1.574 0.487 0.531 0.857 0.571 CB 1.027 13 residues pruned to eliminate duplicates Z: 17 23.253 1.931 0.633 0.878 1.000 0.688 N 1.338 18 residues pruned to eliminate duplicates Z: 8 7.713 1.808 0.367 0.886 0.857 0.857 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 3.189 1.978 1.031 0.735 0.800 0.600 CB 0.359 6 residues pruned to eliminate duplicates Z: 13 17.039 1.829 0.604 0.893 0.917 0.750 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 8.162 2.175 0.385 0.588 1.000 0.667 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 8.130 1.766 0.075 0.919 1.000 1.000 CB 0.954 11 residues pruned to eliminate duplicates Z: 6 7.245 1.640 0.235 0.713 1.000 0.600 CB 1.320 5 residues pruned to eliminate duplicates Z: 10 7.255 1.754 0.124 0.718 0.778 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 11 11.988 1.850 0.378 0.847 0.900 0.800 CB 1.227 11 residues pruned to eliminate duplicates Z: 8 7.887 1.745 0.612 0.823 1.000 0.857 CB 0.801 Z: 9 11.148 1.905 0.444 0.745 1.000 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 8 6.959 1.664 1.005 0.827 0.857 0.714 CB 0.693 7 residues pruned to eliminate duplicates Z: 13 7.530 1.800 0.357 0.706 1.000 0.750 CB 0.738 9 residues pruned to eliminate duplicates Z: 10 5.588 1.721 0.490 0.565 0.778 0.667 CB 0.876 8 residues pruned to eliminate duplicates Z: 12 5.024 1.633 0.489 0.306 0.727 0.364 CB 1.063 Z: 19 19.765 1.882 0.430 0.818 0.944 0.778 CB 1.391 18 residues pruned to eliminate duplicates Z: 17 15.698 1.901 0.116 0.917 1.000 0.875 O 1.305 17 residues pruned to eliminate duplicates Z: 12 16.492 1.842 0.594 0.892 1.000 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 6 5.317 1.568 0.780 0.385 0.800 0.400 CB 1.203 Z: 7 6.085 1.959 0.280 0.565 0.833 0.667 CB 1.116 10 residues pruned to eliminate duplicates Z: 8 7.246 1.560 1.046 0.390 0.857 0.571 N 1.125 Z: 10 5.069 1.563 0.282 0.401 0.778 0.444 CB 1.203 Z: 13 4.668 1.420 0.449 0.319 0.917 0.417 N 0.873 6 1.452 1.545 0.185 0.467 1.000 0.400 N 0.366 ? Z: 11 6.724 1.699 0.367 0.706 0.800 0.700 CB 0.948 11 residues pruned to eliminate duplicates Z: 12 10.882 1.939 0.093 0.806 0.909 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 9 6.809 1.412 0.712 0.857 0.875 0.875 N 0.839 6 residues pruned to eliminate duplicates Z: 13 9.831 1.854 0.249 0.779 0.917 0.583 CB 1.045 13 residues pruned to eliminate duplicates Z: 6 15.288 1.917 1.142 0.693 1.000 1.000 CB 1.397 8 residues pruned to eliminate duplicates Z: 10 16.595 2.005 0.495 0.926 1.000 0.889 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 10.906 1.815 0.920 0.629 0.750 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 16 18.183 1.958 0.493 0.777 0.933 0.733 CB 1.346 16 residues pruned to eliminate duplicates Z: 14 20.319 1.981 0.517 0.887 1.000 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 6 8.193 1.673 0.255 0.861 1.000 1.000 O 1.282 Z: 9 6.329 1.599 0.605 0.501 0.875 0.375 CB 0.995 Z: 18 21.472 1.931 0.585 0.808 0.941 0.765 CB 1.382 17 residues pruned to eliminate duplicates Z: 7 12.806 1.874 0.843 0.898 1.000 1.000 CB 1.083 12 residues pruned to eliminate duplicates Z: 14 15.258 1.872 0.460 0.799 0.923 0.538 CB 1.291 14 residues pruned to eliminate duplicates Z: 7 3.461 1.438 0.285 0.537 0.833 0.500 N 0.884 Z: 8 6.392 1.766 0.535 0.639 0.857 0.714 CB 0.913 Z: 8 2.010 1.471 0.570 0.342 0.571 0.286 N 0.684 Z: 7 12.821 1.903 0.648 0.899 1.000 1.000 CB 1.193 10 residues pruned to eliminate duplicates Z: 10 10.707 1.867 0.566 0.656 0.889 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 9.197 1.705 0.625 0.510 0.875 0.375 CB 1.328 Z: 8 7.908 1.779 0.551 0.686 0.857 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 12 11.062 1.680 0.853 0.868 0.909 0.455 CB 0.862 12 residues pruned to eliminate duplicates Z: 17 21.360 1.914 0.411 0.935 1.000 0.875 CB 1.378 17 residues pruned to eliminate duplicates Z: 9 3.582 1.336 0.614 0.357 0.875 0.625 CB 0.783 Z: 19 18.974 1.848 0.395 0.838 0.944 0.833 O 1.372 19 residues pruned to eliminate duplicates Z: 6 4.425 1.900 0.264 0.488 0.800 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 5.998 1.721 0.616 0.630 0.800 0.800 CB 1.067 4 residues pruned to eliminate duplicates Z: 6 4.848 1.481 0.367 0.565 1.000 0.600 N 1.006 Z: 6 2.055 1.511 0.310 0.627 0.800 0.800 CB 0.515 6 residues pruned to eliminate duplicates Z: 6 3.138 1.135 0.467 0.798 1.000 0.800 CB 0.649 Z: 7 5.708 1.907 0.074 0.807 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 3.380 1.654 0.159 0.515 0.833 0.500 CB 0.851 Z: 6 3.142 1.397 0.354 0.446 0.800 0.400 N 0.982 Z: 10 2.949 1.699 0.051 0.317 0.778 0.222 N 0.866 Z: 6 4.260 1.684 -0.023 0.545 1.000 0.400 O 1.108 Z: 7 4.736 1.396 0.328 0.605 0.833 0.833 CB 1.132 6 1.330 1.473 0.194 0.540 0.800 0.400 CB 0.406 ? Z: 8 5.764 1.935 0.054 0.442 0.714 0.571 CB 1.588 Z: 6 4.873 1.441 1.094 0.294 1.000 0.400 CB 0.910 Z: 6 5.321 1.778 0.509 0.873 1.000 0.400 CB 0.646 Z: 15 9.153 1.626 0.732 0.550 0.714 0.643 CB 1.158 15 residues pruned to eliminate duplicates Z: 8 6.725 1.824 0.622 0.502 0.714 0.571 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 6.259 1.745 0.439 0.658 0.714 0.714 N 1.139 Z: 13 7.230 1.755 -0.014 0.773 0.917 0.583 CB 1.034 11 residues pruned to eliminate duplicates Z: 7 11.625 1.893 0.692 0.899 1.000 1.000 CB 1.059 7 residues pruned to eliminate duplicates Z: 9 2.762 1.569 0.258 0.332 0.625 0.250 CB 0.952 Z: 13 9.049 1.848 0.306 0.333 1.000 0.500 N 1.300 13 residues pruned to eliminate duplicates Z: 10 8.759 1.890 0.413 0.437 0.889 0.667 N 1.313 10 residues pruned to eliminate duplicates Z: 12 4.630 1.614 0.506 0.442 0.727 0.364 CB 0.838 12 residues pruned to eliminate duplicates Z: 11 11.567 1.646 0.543 0.730 0.900 0.600 O 1.301 10 residues pruned to eliminate duplicates Z: 8 14.230 1.899 0.837 0.845 1.000 0.857 CB 1.146 8 residues pruned to eliminate duplicates Z: 9 7.715 1.746 0.210 0.771 1.000 0.750 CB 1.016 12 residues pruned to eliminate duplicates Z: 16 5.460 1.671 0.359 0.236 0.800 0.400 CB 1.054 16 residues pruned to eliminate duplicates Z: 6 4.114 1.637 0.193 0.770 1.000 1.000 CB 0.742 Z: 6 3.021 1.715 0.096 0.631 0.800 0.800 CB 0.794 Z: 8 4.484 1.350 0.413 0.593 0.857 0.857 CB 0.949 Z: 14 13.422 1.690 0.340 0.807 1.000 0.769 CB 1.258 14 residues pruned to eliminate duplicates Z: 7 3.685 1.515 0.719 0.350 0.667 0.667 O 1.020 7 residues pruned to eliminate duplicates Z: 13 13.559 1.732 0.765 0.793 0.917 0.750 CB 1.080 10 residues pruned to eliminate duplicates Z: 16 13.685 1.679 0.809 0.822 0.933 0.600 CB 0.943 16 residues pruned to eliminate duplicates Z: 7 4.273 1.609 0.509 0.522 0.500 0.500 N 1.406 Z: 9 3.180 1.292 0.445 0.319 0.875 0.500 CB 0.841 Z: 8 6.927 1.625 0.636 0.668 0.857 0.571 CB 0.984 8 residues pruned to eliminate duplicates 8 1.444 1.251 0.743 0.229 0.857 0.429 N 0.401 ? Z: 8 3.815 1.763 0.963 0.621 0.714 0.429 CB 0.521 8 residues pruned to eliminate duplicates Z: 12 21.617 1.870 0.713 0.893 1.000 0.818 N 1.461 12 residues pruned to eliminate duplicates Z: 9 7.446 1.853 0.377 0.699 0.750 0.375 CB 1.147 9 residues pruned to eliminate duplicates Z: 11 7.086 1.657 0.267 0.500 0.900 0.600 N 1.187 7 residues pruned to eliminate duplicates Z: 10 4.925 1.721 -0.033 0.383 1.000 0.444 CB 1.117 4 residues pruned to eliminate duplicates Z: 6 5.799 1.750 0.341 0.501 0.800 0.600 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 3.839 1.715 0.201 0.433 0.857 0.429 CB 0.881 5 residues pruned to eliminate duplicates Z: 7 2.125 1.372 -0.115 0.273 0.833 0.167 N 1.109 Z: 11 9.244 1.713 0.611 0.696 0.900 0.600 CB 0.984 11 residues pruned to eliminate duplicates Z: 7 3.045 1.823 0.319 0.473 0.833 0.667 CB 0.638 4 residues pruned to eliminate duplicates Z: 12 2.046 1.492 0.736 0.227 0.455 0.273 CB 0.720 Z: 7 3.864 1.235 0.800 0.717 0.833 0.333 CB 0.700 7 1.784 1.113 1.205 0.127 0.667 0.333 O 0.710 ? Z: 9 16.147 1.870 0.451 0.859 1.000 0.875 CB 1.548 9 residues pruned to eliminate duplicates Z: 9 6.651 1.752 0.138 0.426 0.875 0.375 CB 1.455 9 residues pruned to eliminate duplicates Z: 12 7.080 1.928 0.314 0.369 0.909 0.455 CB 1.066 Z: 9 2.543 1.487 0.819 0.299 0.500 0.250 CB 0.832 Z: 6 2.926 1.245 0.064 0.838 1.000 1.000 CB 0.738 Z: 13 16.119 1.927 0.318 0.871 1.000 0.833 CB 1.337 13 residues pruned to eliminate duplicates Z: 11 8.023 1.662 0.895 0.366 0.800 0.600 CB 1.163 7 residues pruned to eliminate duplicates Z: 10 3.908 1.447 0.423 0.379 0.778 0.222 CB 0.925 Z: 6 4.604 1.677 0.530 0.322 0.800 0.600 N 1.220 6 residues pruned to eliminate duplicates Z: 7 9.253 1.660 0.244 0.751 1.000 0.500 N 1.462 Z: 7 3.343 1.188 0.448 0.631 1.000 0.500 O 0.702 Z: 7 3.442 1.304 0.515 0.395 0.833 0.667 N 0.954 Z: 12 3.528 1.541 0.299 0.490 0.909 0.545 CB 0.590 Z: 11 9.620 1.798 0.385 0.854 1.000 0.900 CB 0.902 11 residues pruned to eliminate duplicates Z: 6 2.904 1.068 1.227 0.692 0.800 0.800 CB 0.573 Z: 7 4.241 1.296 0.932 0.347 1.000 1.000 CB 0.817 Z: 7 2.776 1.334 0.027 0.768 0.833 0.667 CB 0.783 Z: 15 15.630 1.893 0.565 0.839 0.857 0.857 CB 1.229 15 residues pruned to eliminate duplicates Z: 8 4.710 1.558 0.438 0.338 0.857 0.429 O 1.105 Z: 6 2.028 1.286 0.527 0.489 1.000 0.600 CB 0.467 Z: 9 2.373 1.694 0.144 0.247 0.750 0.500 CB 0.773 Z: 12 3.772 1.405 0.697 0.229 0.727 0.455 N 0.900 Z: 6 3.024 1.120 0.411 0.879 1.000 1.000 CB 0.620 5 residues pruned to eliminate duplicates Z: 6 2.258 1.762 0.557 0.289 0.600 0.200 CB 0.778 Z: 7 3.670 1.731 0.191 0.519 0.833 0.667 CB 0.856 7 residues pruned to eliminate duplicates Z: 8 2.343 1.374 0.258 0.420 0.714 0.571 N 0.780 Z: 6 5.221 1.828 0.290 0.521 1.000 0.600 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 2.835 1.366 0.971 0.576 0.600 0.600 CB 0.729 Using tripeptides from previous cycle as seeds Z: 19 20.025 1.842 0.628 0.812 0.944 0.667 CB 1.270 19 residues pruned to eliminate duplicates Z: 17 18.178 1.956 0.401 0.874 0.875 0.750 CB 1.380 17 residues pruned to eliminate duplicates Z: 12 8.382 1.762 0.495 0.525 0.818 0.364 N 1.144 12 residues pruned to eliminate duplicates Z: 19 15.129 1.958 0.295 0.744 0.889 0.722 CB 1.271 19 residues pruned to eliminate duplicates Z: 17 19.048 1.917 0.394 0.815 0.938 0.812 CB 1.445 17 residues pruned to eliminate duplicates Z: 19 17.061 1.930 0.394 0.723 0.889 0.611 CB 1.375 19 residues pruned to eliminate duplicates Z: 17 23.403 2.039 0.529 0.837 0.938 0.812 CB 1.497 18 residues pruned to eliminate duplicates Z: 18 21.578 1.957 0.493 0.839 0.941 0.588 CB 1.421 18 residues pruned to eliminate duplicates Z: 21 18.873 1.895 0.508 0.682 0.900 0.550 N 1.388 21 residues pruned to eliminate duplicates Z: 9 15.533 2.156 0.272 0.750 1.000 0.875 CB 1.602 9 residues pruned to eliminate duplicates Z: 20 19.470 1.925 0.511 0.700 0.895 0.579 CB 1.430 20 residues pruned to eliminate duplicates Z: 17 23.669 2.033 0.540 0.834 1.000 0.688 CB 1.416 17 residues pruned to eliminate duplicates Z: 17 25.477 2.047 0.695 0.834 0.938 0.562 CB 1.468 17 residues pruned to eliminate duplicates Z: 19 25.886 1.931 0.638 0.839 1.000 0.778 CB 1.440 19 residues pruned to eliminate duplicates Z: 18 27.298 1.970 0.764 0.834 0.941 0.765 CB 1.516 18 residues pruned to eliminate duplicates Z: 19 25.134 1.882 0.647 0.863 1.000 0.833 CB 1.402 18 residues pruned to eliminate duplicates Z: 6 5.390 1.850 0.382 0.260 0.800 0.400 CB 1.551 8 residues pruned to eliminate duplicates Z: 12 8.385 1.676 0.527 0.655 1.000 0.455 CB 0.855 12 residues pruned to eliminate duplicates Z: 10 5.366 1.424 0.880 0.365 0.778 0.444 CB 0.993 8 residues pruned to eliminate duplicates Z: 10 8.467 1.750 0.370 0.769 1.000 0.667 CB 0.927 10 residues pruned to eliminate duplicates Z: 14 7.077 1.667 0.472 0.620 0.846 0.769 CB 0.844 14 residues pruned to eliminate duplicates Z: 8 8.145 1.863 0.479 0.853 1.000 1.000 CB 0.826 8 residues pruned to eliminate duplicates Z: 14 6.950 1.825 0.319 0.555 0.923 0.692 CB 0.822 14 residues pruned to eliminate duplicates Z: 14 10.246 1.658 0.727 0.700 1.000 0.692 CB 0.827 13 residues pruned to eliminate duplicates Z: 7 7.936 1.690 1.188 0.810 1.000 0.667 CB 0.669 7 residues pruned to eliminate duplicates Z: 12 9.486 1.643 0.849 0.597 1.000 0.455 CB 0.858 11 residues pruned to eliminate duplicates 6 1.696 1.268 0.415 0.255 0.800 0.200 O 0.700 ? Z: 6 5.118 1.485 0.733 0.519 1.000 0.400 CB 0.873 6 residues pruned to eliminate duplicates Z: 17 9.432 1.800 0.339 0.445 0.875 0.688 CB 1.182 14 residues pruned to eliminate duplicates Z: 7 8.693 1.924 0.366 0.414 1.000 0.667 N 1.477 7 residues pruned to eliminate duplicates Z: 17 10.811 1.760 0.398 0.527 0.938 0.562 N 1.141 17 residues pruned to eliminate duplicates Z: 13 13.022 1.893 0.438 0.540 0.917 0.583 N 1.448 17 residues pruned to eliminate duplicates Z: 15 15.410 1.596 0.655 0.867 1.000 0.857 N 1.140 15 residues pruned to eliminate duplicates Z: 13 13.133 2.024 0.649 0.473 0.833 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 13 12.360 1.982 0.369 0.542 0.917 0.667 CB 1.376 13 residues pruned to eliminate duplicates Z: 13 17.124 1.746 0.585 0.819 1.000 0.667 N 1.354 13 residues pruned to eliminate duplicates Z: 20 15.727 1.836 0.570 0.529 0.895 0.526 N 1.359 20 residues pruned to eliminate duplicates Z: 18 11.161 1.739 0.559 0.533 0.824 0.471 N 1.175 18 residues pruned to eliminate duplicates Z: 15 15.627 1.822 0.693 0.646 0.929 0.857 N 1.273 15 residues pruned to eliminate duplicates Z: 7 8.850 1.731 0.559 0.640 0.833 0.667 N 1.409 7 residues pruned to eliminate duplicates Z: 20 13.795 1.791 0.563 0.505 0.895 0.368 CB 1.258 20 residues pruned to eliminate duplicates Z: 11 12.591 1.811 0.674 0.597 1.000 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 9 10.992 2.031 0.483 0.541 0.875 0.625 CB 1.417 9 residues pruned to eliminate duplicates Z: 8 13.470 2.069 0.454 0.573 1.000 0.429 CB 1.577 8 residues pruned to eliminate duplicates Z: 9 10.190 2.000 0.679 0.519 0.750 0.500 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 12.273 2.037 0.822 0.613 0.750 0.625 CB 1.401 9 residues pruned to eliminate duplicates Z: 10 10.047 1.951 0.514 0.517 0.778 0.444 CB 1.433 10 residues pruned to eliminate duplicates Z: 10 11.616 1.912 0.841 0.607 0.889 0.556 CB 1.117 10 residues pruned to eliminate duplicates Z: 9 18.519 2.021 0.842 0.672 1.000 0.750 CB 1.500 9 residues pruned to eliminate duplicates Z: 13 4.014 1.692 0.264 0.336 0.583 0.500 CB 1.111 13 residues pruned to eliminate duplicates Z: 21 7.605 1.715 0.076 0.468 0.800 0.250 CB 1.190 21 residues pruned to eliminate duplicates Z: 9 5.541 1.684 0.391 0.560 0.750 0.125 CB 1.052 9 residues pruned to eliminate duplicates Z: 14 10.043 1.973 0.534 0.660 0.692 0.538 N 1.146 14 residues pruned to eliminate duplicates Z: 18 6.537 1.687 0.397 0.356 0.706 0.353 N 1.113 14 residues pruned to eliminate duplicates Z: 12 17.202 1.969 0.353 0.908 1.000 0.818 CB 1.383 12 residues pruned to eliminate duplicates Z: 15 15.466 1.914 0.354 0.754 0.857 0.500 N 1.485 15 residues pruned to eliminate duplicates Z: 15 11.803 1.721 0.710 0.528 0.857 0.429 N 1.216 18 residues pruned to eliminate duplicates Z: 15 20.167 2.011 0.597 0.727 0.929 0.571 CB 1.474 15 residues pruned to eliminate duplicates Z: 13 18.039 2.043 0.427 0.852 0.917 0.750 CB 1.442 13 residues pruned to eliminate duplicates Z: 12 9.682 2.033 0.107 0.637 0.818 0.545 CB 1.394 12 residues pruned to eliminate duplicates Z: 16 10.798 1.809 0.394 0.476 0.800 0.467 CB 1.416 16 residues pruned to eliminate duplicates Z: 11 11.348 1.902 0.415 0.583 0.900 0.400 N 1.368 11 residues pruned to eliminate duplicates Z: 12 9.835 1.915 0.321 0.627 0.818 0.455 CB 1.271 12 residues pruned to eliminate duplicates Z: 7 5.837 1.769 0.659 0.375 0.833 0.333 CB 1.113 Z: 8 4.434 1.670 0.477 0.562 0.857 0.714 CB 0.747 7 residues pruned to eliminate duplicates Z: 6 6.643 1.747 0.263 0.512 1.000 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 7 10.096 1.984 0.732 0.644 1.000 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 11 7.570 1.825 0.525 0.613 0.800 0.800 CB 0.966 13 residues pruned to eliminate duplicates Z: 6 13.661 2.092 0.742 0.865 1.000 1.000 CB 1.228 6 residues pruned to eliminate duplicates Z: 13 11.125 1.756 0.476 0.572 1.000 0.917 CB 1.156 21 residues pruned to eliminate duplicates Z: 6 13.335 2.144 0.941 0.856 1.000 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 15 7.633 1.603 0.699 0.396 0.929 0.429 CB 0.900 15 residues pruned to eliminate duplicates Z: 13 10.122 1.770 0.597 0.559 1.000 0.667 CB 0.976 11 residues pruned to eliminate duplicates Z: 12 13.289 1.837 0.294 0.902 1.000 0.727 CB 1.202 10 residues pruned to eliminate duplicates Z: 13 13.835 1.815 0.294 0.924 1.000 0.917 CB 1.194 12 residues pruned to eliminate duplicates Z: 13 12.027 1.784 0.186 0.893 1.000 0.750 CB 1.178 13 residues pruned to eliminate duplicates Z: 9 11.952 1.997 0.344 0.886 1.000 0.875 CB 1.136 9 residues pruned to eliminate duplicates Z: 8 12.941 1.988 0.644 0.682 0.857 0.571 N 1.477 8 residues pruned to eliminate duplicates Z: 9 12.136 1.874 0.459 0.721 0.875 0.750 N 1.469 9 residues pruned to eliminate duplicates Z: 10 10.174 1.998 0.240 0.897 1.000 1.000 CB 0.980 10 residues pruned to eliminate duplicates Z: 10 10.264 1.977 0.262 0.858 1.000 0.778 CB 1.009 10 residues pruned to eliminate duplicates Z: 11 12.717 1.951 0.332 0.917 1.000 0.900 CB 1.093 11 residues pruned to eliminate duplicates Z: 14 10.931 1.729 0.334 0.805 0.923 0.692 CB 1.091 14 residues pruned to eliminate duplicates Z: 20 11.053 1.603 0.421 0.651 0.895 0.632 CB 1.081 19 residues pruned to eliminate duplicates Z: 11 12.784 1.939 0.433 0.893 1.000 0.900 CB 1.044 11 residues pruned to eliminate duplicates Z: 7 3.332 1.748 0.517 0.356 0.667 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 20 8.830 1.751 0.372 0.494 0.842 0.421 CB 1.008 21 residues pruned to eliminate duplicates Z: 13 15.053 1.890 0.433 0.807 0.917 0.417 CB 1.340 13 residues pruned to eliminate duplicates Z: 15 17.857 1.966 0.519 0.790 1.000 0.643 CB 1.239 17 residues pruned to eliminate duplicates Z: 14 19.060 2.023 0.652 0.884 1.000 0.846 CB 1.142 14 residues pruned to eliminate duplicates Z: 14 16.529 1.975 0.706 0.836 1.000 0.615 CB 1.019 14 residues pruned to eliminate duplicates Z: 13 20.620 2.039 0.696 0.872 1.000 0.750 CB 1.255 13 residues pruned to eliminate duplicates Z: 13 22.805 2.081 0.763 0.866 1.000 0.667 CB 1.313 14 residues pruned to eliminate duplicates Z: 15 19.843 1.884 0.840 0.877 1.000 0.786 CB 1.111 15 residues pruned to eliminate duplicates Z: 12 20.961 2.133 0.667 0.850 0.909 0.727 CB 1.448 12 residues pruned to eliminate duplicates Z: 13 18.560 2.027 0.831 0.701 0.917 0.500 CB 1.311 13 residues pruned to eliminate duplicates Z: 12 21.161 2.050 1.053 0.888 1.000 0.727 CB 1.092 11 residues pruned to eliminate duplicates Z: 15 20.763 1.916 0.833 0.899 1.000 0.714 CB 1.129 15 residues pruned to eliminate duplicates Z: 15 22.517 1.881 0.895 0.891 1.000 0.857 CB 1.214 15 residues pruned to eliminate duplicates Z: 16 14.062 1.946 0.627 0.759 0.933 0.800 CB 0.976 16 residues pruned to eliminate duplicates Z: 7 6.682 1.752 0.500 0.597 0.833 0.500 O 1.135 7 residues pruned to eliminate duplicates Z: 6 7.386 1.520 0.488 0.800 1.000 1.000 O 1.123 6 residues pruned to eliminate duplicates Z: 16 5.677 1.586 0.305 0.270 0.867 0.400 O 1.061 8 residues pruned to eliminate duplicates Z: 6 8.722 1.819 0.711 0.752 0.800 0.400 N 1.251 6 residues pruned to eliminate duplicates Z: 11 10.063 1.610 0.688 0.520 1.000 0.800 N 1.148 9 residues pruned to eliminate duplicates Z: 11 16.111 1.898 0.346 0.915 1.000 1.000 CB 1.409 11 residues pruned to eliminate duplicates Z: 14 12.562 1.732 0.520 0.702 0.923 0.615 CB 1.193 14 residues pruned to eliminate duplicates Z: 11 8.861 1.796 0.485 0.667 0.700 0.400 N 1.286 11 residues pruned to eliminate duplicates Z: 10 14.902 1.958 0.867 0.751 0.778 0.556 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 8.811 1.790 0.607 0.648 0.667 0.333 CB 1.333 10 residues pruned to eliminate duplicates Z: 11 9.753 1.765 0.406 0.709 1.000 0.700 CB 1.028 11 residues pruned to eliminate duplicates Z: 13 13.962 1.827 0.476 0.745 1.000 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 15 12.276 1.707 0.579 0.693 0.929 0.643 CB 1.099 15 residues pruned to eliminate duplicates Z: 13 16.191 1.819 0.493 0.844 1.000 0.917 CB 1.280 13 residues pruned to eliminate duplicates Z: 12 16.618 1.896 0.483 0.894 1.000 0.909 CB 1.278 12 residues pruned to eliminate duplicates Z: 13 16.418 1.780 0.536 0.871 1.000 0.833 CB 1.264 13 residues pruned to eliminate duplicates Z: 12 5.163 1.843 0.413 0.258 0.727 0.455 CB 1.084 4 residues pruned to eliminate duplicates Z: 7 4.076 1.967 0.655 0.565 0.833 0.833 CB 0.576 Z: 10 9.943 1.863 0.446 0.619 1.000 0.889 CB 1.100 22 residues pruned to eliminate duplicates Z: 10 6.767 1.926 0.289 0.588 0.889 0.778 CB 0.939 10 residues pruned to eliminate duplicates Z: 16 10.095 1.834 0.286 0.645 1.000 0.600 CB 0.965 16 residues pruned to eliminate duplicates Z: 14 10.301 1.883 0.663 0.484 0.769 0.615 CB 1.205 19 residues pruned to eliminate duplicates Z: 12 10.447 1.767 0.599 0.792 0.909 0.545 CB 0.949 12 residues pruned to eliminate duplicates Z: 15 7.282 1.774 0.348 0.529 0.857 0.429 CB 0.923 15 residues pruned to eliminate duplicates Z: 19 11.356 1.808 0.663 0.517 0.833 0.556 CB 1.051 19 residues pruned to eliminate duplicates Z: 14 13.859 1.993 0.704 0.653 1.000 0.769 CB 0.981 16 residues pruned to eliminate duplicates Z: 11 11.585 1.709 0.453 0.869 1.000 0.500 CB 1.078 11 residues pruned to eliminate duplicates Z: 8 7.312 1.791 0.428 0.820 0.714 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 21 11.195 1.748 0.530 0.530 0.900 0.450 CB 1.010 21 residues pruned to eliminate duplicates Z: 9 7.030 1.729 0.395 0.531 0.875 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 15 7.732 1.782 0.181 0.447 0.929 0.357 CB 1.117 15 residues pruned to eliminate duplicates Z: 20 9.528 1.816 0.326 0.448 0.842 0.421 CB 1.137 20 residues pruned to eliminate duplicates Z: 8 3.772 1.618 0.464 0.349 0.714 0.286 N 0.993 Z: 6 8.902 1.658 0.578 0.750 1.000 0.800 N 1.218 10 residues pruned to eliminate duplicates Z: 6 10.130 1.892 0.115 0.873 1.000 0.800 N 1.565 6 residues pruned to eliminate duplicates Z: 8 8.260 1.684 0.752 0.592 0.857 0.714 N 1.130 8 residues pruned to eliminate duplicates Z: 6 6.008 1.721 0.294 0.452 1.000 0.600 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 12.127 1.871 0.433 0.711 1.000 0.833 N 1.525 9 residues pruned to eliminate duplicates Z: 9 14.620 1.817 0.545 0.750 1.000 0.875 CB 1.472 7 residues pruned to eliminate duplicates Z: 7 11.867 1.912 0.248 0.834 1.000 0.667 CA 1.522 15 residues pruned to eliminate duplicates Z: 8 13.637 1.930 0.812 0.694 1.000 0.714 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 6.255 2.131 0.427 0.469 0.889 0.556 CB 0.796 10 residues pruned to eliminate duplicates Z: 13 9.264 2.003 0.693 0.392 0.917 0.583 CB 0.965 13 residues pruned to eliminate duplicates Z: 11 8.901 2.064 0.744 0.451 0.900 0.400 CB 0.914 11 residues pruned to eliminate duplicates Z: 12 9.624 2.093 0.596 0.478 0.909 0.545 CB 0.977 12 residues pruned to eliminate duplicates Z: 14 6.608 1.949 0.835 0.406 0.769 0.538 CB 0.735 14 residues pruned to eliminate duplicates Z: 18 8.228 1.975 0.491 0.447 0.824 0.647 CB 0.869 18 residues pruned to eliminate duplicates Z: 14 5.527 1.899 0.299 0.403 0.923 0.615 CB 0.746 14 residues pruned to eliminate duplicates Z: 16 6.667 1.875 0.342 0.311 0.933 0.600 CB 0.904 16 residues pruned to eliminate duplicates Z: 27 9.435 1.981 0.198 0.352 0.846 0.654 CB 1.082 27 residues pruned to eliminate duplicates Z: 6 8.460 2.044 0.245 0.554 1.000 0.600 CB 1.411 6 residues pruned to eliminate duplicates Z: 15 7.922 1.916 0.508 0.349 0.929 0.357 CB 0.930 13 residues pruned to eliminate duplicates Z: 6 5.481 1.784 0.290 0.527 0.800 0.400 CB 1.296 6 residues pruned to eliminate duplicates Z: 12 8.512 2.109 0.283 0.384 0.909 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 15 7.139 1.934 0.415 0.365 0.929 0.571 CB 0.868 15 residues pruned to eliminate duplicates Z: 14 9.599 1.973 0.427 0.424 1.000 0.769 CB 1.024 14 residues pruned to eliminate duplicates Z: 8 7.024 1.960 0.468 0.394 1.000 0.286 N 1.033 8 residues pruned to eliminate duplicates Z: 23 12.784 1.818 0.461 0.368 0.909 0.273 N 1.300 24 residues pruned to eliminate duplicates Z: 16 24.616 1.989 0.826 0.788 1.000 0.667 CB 1.359 17 residues pruned to eliminate duplicates Z: 16 19.416 1.950 0.607 0.817 0.933 0.600 CB 1.302 16 residues pruned to eliminate duplicates Z: 26 14.051 1.897 0.563 0.467 0.840 0.440 CB 1.167 26 residues pruned to eliminate duplicates Z: 16 13.509 1.849 0.539 0.587 0.933 0.533 N 1.207 16 residues pruned to eliminate duplicates Z: 24 16.822 1.979 0.470 0.483 1.000 0.522 CB 1.226 24 residues pruned to eliminate duplicates Z: 22 15.377 2.004 0.395 0.524 0.952 0.619 CB 1.231 22 residues pruned to eliminate duplicates Z: 15 12.922 1.825 0.727 0.553 0.929 0.429 CB 1.121 15 residues pruned to eliminate duplicates Z: 12 10.892 1.802 0.427 0.706 0.909 0.727 CB 1.165 12 residues pruned to eliminate duplicates Z: 36 16.597 1.886 0.556 0.485 0.857 0.514 CB 1.133 36 residues pruned to eliminate duplicates Z: 34 19.425 1.927 0.442 0.527 0.909 0.485 CB 1.305 34 residues pruned to eliminate duplicates Z: 6 4.588 1.718 0.515 0.614 0.600 0.400 O 1.180 6 residues pruned to eliminate duplicates Z: 36 12.880 1.861 0.387 0.399 0.829 0.486 CB 1.132 16 residues pruned to eliminate duplicates Z: 18 20.760 1.902 0.691 0.700 0.941 0.588 CB 1.386 18 residues pruned to eliminate duplicates Z: 8 7.608 1.833 0.653 0.671 0.857 0.429 N 0.946 8 residues pruned to eliminate duplicates Z: 8 6.689 1.887 0.264 0.424 1.000 0.429 CB 1.147 Z: 14 17.366 1.937 0.494 0.751 0.923 0.846 CB 1.441 28 residues pruned to eliminate duplicates Z: 13 19.780 1.926 0.572 0.835 1.000 1.000 CB 1.413 13 residues pruned to eliminate duplicates Z: 19 21.493 1.937 0.530 0.662 1.000 0.722 CB 1.471 21 residues pruned to eliminate duplicates Z: 12 17.850 1.958 0.590 0.868 0.909 0.727 CB 1.390 12 residues pruned to eliminate duplicates Z: 16 16.533 1.864 0.350 0.665 0.933 0.667 CB 1.561 16 residues pruned to eliminate duplicates Z: 23 18.220 1.840 0.322 0.617 1.000 0.727 CB 1.430 23 residues pruned to eliminate duplicates Z: 16 19.564 2.051 0.343 0.752 1.000 0.800 CB 1.464 16 residues pruned to eliminate duplicates Z: 20 20.830 1.946 0.454 0.625 1.000 0.632 CB 1.502 19 residues pruned to eliminate duplicates Z: 12 19.616 1.933 0.520 0.889 0.909 0.727 O 1.594 12 residues pruned to eliminate duplicates Z: 17 19.903 1.996 0.421 0.699 1.000 0.688 CB 1.464 17 residues pruned to eliminate duplicates Z: 13 20.030 1.849 0.631 0.870 1.000 0.833 CB 1.400 13 residues pruned to eliminate duplicates Z: 6 2.838 1.398 0.456 0.445 0.800 0.600 O 0.825 5 residues pruned to eliminate duplicates Z: 12 14.094 1.887 0.331 0.897 1.000 0.818 CB 1.212 12 residues pruned to eliminate duplicates Z: 14 11.178 1.925 0.434 0.839 0.846 0.692 CB 0.991 14 residues pruned to eliminate duplicates Z: 18 9.889 1.818 0.502 0.560 0.824 0.529 CB 1.007 18 residues pruned to eliminate duplicates Z: 18 10.685 1.917 0.457 0.582 0.941 0.529 CB 0.911 18 residues pruned to eliminate duplicates Z: 22 13.681 1.846 0.607 0.603 0.905 0.571 CB 1.008 15 residues pruned to eliminate duplicates Z: 14 16.783 1.866 0.475 0.882 1.000 0.846 CB 1.224 14 residues pruned to eliminate duplicates Z: 10 9.289 1.841 0.541 0.615 0.889 0.667 CB 1.101 10 residues pruned to eliminate duplicates Z: 11 15.639 2.048 0.489 0.819 1.000 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 20 11.159 1.854 0.329 0.615 0.842 0.579 CB 1.106 20 residues pruned to eliminate duplicates Z: 13 13.400 1.925 0.447 0.736 0.833 0.667 CB 1.348 13 residues pruned to eliminate duplicates Z: 33 12.541 1.810 0.268 0.486 0.875 0.438 CB 1.120 33 residues pruned to eliminate duplicates Z: 26 11.486 1.839 0.274 0.518 0.840 0.480 CB 1.146 26 residues pruned to eliminate duplicates Z: 9 8.813 2.014 0.231 0.389 0.875 0.375 CB 1.615 9 residues pruned to eliminate duplicates Z: 21 7.512 1.668 0.461 0.310 0.700 0.350 CB 1.216 21 residues pruned to eliminate duplicates Z: 9 8.871 2.058 0.241 0.507 0.875 0.375 CB 1.394 9 residues pruned to eliminate duplicates Z: 18 8.932 1.783 0.192 0.368 0.882 0.412 CB 1.331 18 residues pruned to eliminate duplicates Z: 8 7.292 1.949 0.507 0.422 0.857 0.429 CB 1.188 8 residues pruned to eliminate duplicates Z: 13 9.555 1.988 0.573 0.344 0.833 0.417 CB 1.254 13 residues pruned to eliminate duplicates Z: 7 3.273 1.308 0.761 0.410 0.833 0.167 N 0.764 7 residues pruned to eliminate duplicates Z: 12 11.007 1.989 0.505 0.352 1.000 0.636 CB 1.301 13 residues pruned to eliminate duplicates Z: 12 11.655 1.572 0.721 0.864 0.818 0.636 O 1.164 7 residues pruned to eliminate duplicates Z: 11 12.227 1.590 0.599 0.841 0.900 0.600 O 1.260 14 residues pruned to eliminate duplicates Z: 10 6.558 1.561 0.215 0.736 0.889 0.667 O 1.049 10 residues pruned to eliminate duplicates Z: 9 8.469 1.722 0.213 0.661 0.875 0.375 O 1.410 8 residues pruned to eliminate duplicates Z: 8 9.304 1.741 0.646 0.637 0.857 0.714 O 1.260 8 residues pruned to eliminate duplicates Z: 9 5.210 1.722 0.417 0.547 0.625 0.125 N 1.154 9 residues pruned to eliminate duplicates Z: 20 7.979 1.807 0.487 0.283 0.737 0.474 CB 1.181 12 residues pruned to eliminate duplicates Z: 8 13.414 1.742 0.775 0.795 1.000 0.429 N 1.266 21 residues pruned to eliminate duplicates Z: 8 12.658 1.718 1.054 0.817 0.857 0.857 N 1.201 8 residues pruned to eliminate duplicates Z: 11 8.648 1.605 0.483 0.559 0.900 0.600 N 1.205 11 residues pruned to eliminate duplicates Z: 10 3.350 1.362 0.777 0.450 0.667 0.333 CB 0.728 Z: 8 4.910 1.452 1.069 0.660 0.714 0.571 CB 0.745 10 residues pruned to eliminate duplicates Z: 11 11.243 1.471 0.985 0.806 0.900 0.700 O 1.036 6 residues pruned to eliminate duplicates Z: 7 9.357 1.651 0.555 0.861 1.000 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 7 6.182 1.733 0.608 0.579 0.833 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 7.001 1.885 0.536 0.784 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 14 7.883 1.723 0.571 0.529 0.846 0.538 CB 0.927 18 residues pruned to eliminate duplicates Z: 8 9.691 1.611 0.424 0.829 1.000 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 15 5.167 1.679 0.492 0.227 0.714 0.500 CB 1.061 15 residues pruned to eliminate duplicates Z: 8 4.997 1.613 0.608 0.519 1.000 0.714 N 0.715 6 residues pruned to eliminate duplicates Z: 11 14.753 1.998 0.235 0.904 1.000 1.000 CB 1.347 11 residues pruned to eliminate duplicates Z: 14 15.883 2.023 0.544 0.870 1.000 0.923 CB 1.030 14 residues pruned to eliminate duplicates Z: 12 18.872 2.087 0.408 0.831 1.000 0.636 CB 1.454 12 residues pruned to eliminate duplicates Z: 14 18.065 2.082 0.522 0.704 0.923 0.615 CB 1.423 14 residues pruned to eliminate duplicates Z: 11 17.583 2.137 0.678 0.733 0.900 0.900 CB 1.397 11 residues pruned to eliminate duplicates Z: 12 17.873 2.160 0.407 0.876 1.000 0.727 CB 1.289 13 residues pruned to eliminate duplicates Z: 16 19.406 1.988 0.563 0.880 1.000 0.867 CB 1.168 12 residues pruned to eliminate duplicates Z: 13 13.531 1.983 0.488 0.853 0.917 0.750 CB 1.068 13 residues pruned to eliminate duplicates Z: 13 20.060 2.029 0.602 0.754 0.917 0.667 CB 1.548 13 residues pruned to eliminate duplicates Z: 11 17.583 2.169 0.380 0.807 0.900 0.600 CB 1.580 11 residues pruned to eliminate duplicates Z: 14 19.356 2.124 0.549 0.827 0.923 0.538 CB 1.332 16 residues pruned to eliminate duplicates Z: 14 17.973 2.021 0.420 0.890 1.000 1.000 CB 1.250 14 residues pruned to eliminate duplicates Z: 17 14.161 1.922 0.508 0.736 0.938 0.625 CB 1.054 14 residues pruned to eliminate duplicates Z: 14 16.208 1.994 0.391 0.868 1.000 0.846 CB 1.184 17 residues pruned to eliminate duplicates Z: 20 18.628 1.890 0.572 0.762 0.947 0.789 CB 1.204 15 residues pruned to eliminate duplicates Z: 20 15.687 1.847 0.482 0.770 1.000 0.737 CB 1.035 19 residues pruned to eliminate duplicates 6 1.656 1.355 1.156 0.275 0.400 0.200 N 0.818 ? Z: 7 2.731 1.267 1.256 0.239 0.667 0.333 O 0.791 7 residues pruned to eliminate duplicates Z: 11 7.252 1.675 0.692 0.405 1.000 0.400 N 0.895 11 residues pruned to eliminate duplicates Z: 13 7.704 1.756 0.419 0.322 0.917 0.583 CB 1.185 13 residues pruned to eliminate duplicates Z: 8 7.159 1.825 0.692 0.467 0.857 0.571 N 1.057 8 residues pruned to eliminate duplicates Z: 23 10.381 1.761 0.451 0.349 0.773 0.409 CB 1.321 23 residues pruned to eliminate duplicates Z: 14 8.214 1.686 0.564 0.412 0.923 0.385 N 1.026 14 residues pruned to eliminate duplicates Z: 16 8.139 1.716 0.890 0.287 0.800 0.267 CB 1.029 16 residues pruned to eliminate duplicates Z: 18 9.637 1.672 0.481 0.441 0.882 0.471 N 1.137 18 residues pruned to eliminate duplicates Z: 19 10.428 1.781 0.396 0.374 0.889 0.333 CB 1.273 24 residues pruned to eliminate duplicates Z: 12 12.786 1.928 0.566 0.762 0.818 0.636 CB 1.237 12 residues pruned to eliminate duplicates Z: 25 13.334 1.833 0.490 0.477 0.875 0.542 CB 1.166 30 residues pruned to eliminate duplicates Z: 15 13.695 1.747 0.280 0.847 1.000 0.786 CB 1.215 15 residues pruned to eliminate duplicates Z: 7 10.455 1.957 0.422 0.603 1.000 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 14 14.975 1.898 0.574 0.684 0.923 0.769 CB 1.272 14 residues pruned to eliminate duplicates Z: 16 15.018 1.810 0.562 0.633 1.000 0.600 CB 1.210 16 residues pruned to eliminate duplicates Z: 14 10.320 1.881 0.677 0.558 0.846 0.538 CB 1.013 14 residues pruned to eliminate duplicates Z: 25 13.608 1.729 0.553 0.569 0.917 0.583 CB 1.056 25 residues pruned to eliminate duplicates Z: 14 12.949 1.762 0.775 0.598 0.846 0.462 CB 1.235 14 residues pruned to eliminate duplicates Z: 13 15.253 1.862 0.751 0.755 1.000 0.667 CB 1.076 13 residues pruned to eliminate duplicates Z: 12 6.077 1.682 0.530 0.492 0.818 0.727 CB 0.877 10 residues pruned to eliminate duplicates Z: 17 17.259 1.793 0.559 0.809 1.000 0.625 CB 1.179 20 residues pruned to eliminate duplicates Z: 19 13.585 1.725 0.669 0.740 0.944 0.556 CB 0.950 19 residues pruned to eliminate duplicates Z: 18 14.430 1.815 0.579 0.692 0.882 0.647 CB 1.162 18 residues pruned to eliminate duplicates Z: 6 2.737 1.638 0.599 0.174 0.600 0.200 CB 1.155 3 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 9 E: 19 F: 16 G: 19 H: 16 I: 15 J: 21 K: 14 L: 17 M: 12 N: 19 O: 9 P: 38 Q: 17 R: 34 S: 17 T: 49 U: 7 CC for partial structure against native data = 24.23 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.582, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.795, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.804, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.805, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2906 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.101 2.003 0.675 0.820 0.846 0.769 CB 0.970 B: 16 16.892 1.957 0.490 0.789 0.933 0.667 CB 1.244 14 residues pruned to eliminate duplicates C: 7 9.808 1.898 0.553 0.550 1.000 0.500 CB 1.293 D: 14 19.069 1.914 0.650 0.876 1.000 0.923 CB 1.217 E: 13 15.167 1.977 0.312 0.877 1.000 0.917 CB 1.226 13 residues pruned to eliminate duplicates F: 10 25.599 2.192 0.682 0.851 1.000 0.444 N 1.713 G: 13 9.169 1.711 0.166 0.834 0.917 0.833 CB 1.085 H: 12 13.842 2.032 0.497 0.821 0.818 0.727 CB 1.269 12 residues pruned to eliminate duplicates I: 16 11.204 1.858 0.515 0.446 0.933 0.533 CB 1.163 J: 13 22.134 2.017 0.528 0.878 0.917 0.750 O 1.641 K: 7 10.345 1.936 0.084 0.740 1.000 0.667 N 1.623 L: 8 5.698 1.644 0.275 0.400 0.857 0.571 CB 1.332 M: 6 10.463 1.967 0.479 0.649 0.800 0.600 CB 1.750 N: 11 3.904 1.507 0.354 0.405 0.700 0.500 N 0.955 O: 11 10.805 1.995 0.327 0.738 0.900 0.500 CB 1.158 P: 7 2.814 1.520 0.667 0.311 0.667 0.333 CB 0.839 Q: 18 13.621 1.850 0.399 0.773 0.941 0.647 CB 1.066 18 residues pruned to eliminate duplicates R: 6 8.870 1.873 0.258 0.630 1.000 0.600 O 1.489 S: 8 8.353 1.769 0.630 0.831 0.857 0.714 CB 0.960 T: 7 10.094 1.908 0.475 0.631 1.000 0.833 CB 1.295 U: 17 18.983 1.888 0.762 0.774 0.875 0.750 CB 1.280 V: 15 25.293 1.972 0.859 0.906 1.000 0.571 CB 1.311 11 residues pruned to eliminate duplicates W: 7 7.806 2.083 0.258 0.836 1.000 0.667 CB 0.910 X: 7 15.251 1.747 0.735 0.830 1.000 0.833 CB 1.544 Y: 20 5.949 1.637 0.520 0.338 0.632 0.316 CB 1.036 Z: 14 26.554 2.074 0.582 0.905 1.000 0.769 CB 1.598 14 residues pruned to eliminate duplicates Z: 12 14.744 1.834 0.470 0.790 0.909 0.818 CB 1.406 13 residues pruned to eliminate duplicates Z: 18 15.414 1.870 0.180 0.871 0.941 0.765 CB 1.314 18 residues pruned to eliminate duplicates Z: 18 18.854 1.914 0.266 0.871 1.000 0.824 CB 1.376 17 residues pruned to eliminate duplicates Z: 9 10.010 1.899 0.070 0.828 1.000 0.875 CB 1.312 Z: 11 17.394 1.918 0.637 0.904 1.000 1.000 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 9.149 1.777 0.566 0.657 0.833 0.500 CB 1.392 6 residues pruned to eliminate duplicates Z: 13 5.143 1.489 0.227 0.346 0.917 0.417 CB 1.048 Z: 8 7.400 1.521 0.686 0.829 0.857 0.714 CB 0.957 Z: 11 14.954 1.776 0.349 0.917 1.000 1.000 CB 1.393 9 residues pruned to eliminate duplicates Z: 7 4.157 1.953 0.424 0.877 1.000 0.833 CB 0.443 Z: 11 10.675 2.072 0.763 0.486 0.900 0.600 CB 1.042 Z: 12 4.119 1.862 0.184 0.339 0.818 0.545 CB 0.820 12 residues pruned to eliminate duplicates Z: 8 10.307 1.996 0.331 0.766 0.714 0.429 N 1.622 8 residues pruned to eliminate duplicates Z: 13 20.936 1.995 0.688 0.897 1.000 0.667 N 1.285 13 residues pruned to eliminate duplicates Z: 6 4.489 1.911 0.554 0.596 0.800 0.600 CB 0.771 Z: 7 2.675 1.938 0.675 0.871 1.000 1.000 CB 0.245 7 residues pruned to eliminate duplicates Z: 13 7.377 1.724 0.458 0.371 0.833 0.500 N 1.167 9 residues pruned to eliminate duplicates Z: 14 16.244 1.742 0.682 0.752 0.923 0.769 CB 1.331 12 residues pruned to eliminate duplicates 6 1.711 1.565 0.077 0.391 0.800 0.400 N 0.637 ? Z: 15 13.482 1.912 0.234 0.820 0.929 0.643 CB 1.246 Z: 8 7.480 1.863 0.599 0.813 0.857 0.714 CB 0.844 Z: 13 10.625 1.777 0.315 0.863 0.917 0.583 CB 1.050 12 residues pruned to eliminate duplicates Z: 6 2.431 2.049 0.075 0.617 0.400 0.400 CB 1.105 Z: 9 5.921 1.939 0.204 0.334 0.875 0.625 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 9.371 2.008 0.576 0.493 0.875 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 6.343 1.908 0.348 0.826 0.778 0.778 CB 0.797 Z: 13 23.088 1.909 0.645 0.813 1.000 0.750 CB 1.616 13 residues pruned to eliminate duplicates Z: 17 20.547 1.922 0.428 0.901 0.938 0.750 O 1.425 18 residues pruned to eliminate duplicates Z: 14 15.299 1.786 0.194 0.856 1.000 0.692 CB 1.467 14 residues pruned to eliminate duplicates Z: 9 2.708 1.512 0.250 0.276 0.625 0.375 CB 1.043 Z: 12 11.762 1.664 0.525 0.885 0.909 0.818 CB 1.110 8 residues pruned to eliminate duplicates Z: 18 22.267 1.889 0.752 0.845 0.941 0.647 CB 1.289 18 residues pruned to eliminate duplicates Z: 9 9.587 1.752 0.259 0.643 1.000 0.875 O 1.344 Z: 10 7.059 1.655 0.448 0.540 0.778 0.667 CB 1.214 11 residues pruned to eliminate duplicates Z: 14 23.416 2.079 0.603 0.912 1.000 1.000 CB 1.380 14 residues pruned to eliminate duplicates Z: 8 7.278 1.759 0.262 0.777 0.857 0.857 CB 1.133 Z: 16 6.147 1.766 0.542 0.355 0.600 0.400 CB 1.136 Z: 6 5.994 1.692 0.945 0.746 1.000 1.000 CB 0.654 Z: 6 11.426 1.992 0.533 0.889 1.000 1.000 CB 1.205 8 residues pruned to eliminate duplicates Z: 16 19.387 1.935 0.497 0.943 0.933 0.867 CB 1.283 16 residues pruned to eliminate duplicates Z: 16 14.752 1.823 0.378 0.829 1.000 0.800 CB 1.141 16 residues pruned to eliminate duplicates Z: 8 13.407 1.936 0.387 0.899 1.000 0.857 CB 1.348 8 residues pruned to eliminate duplicates Z: 16 20.660 1.970 0.504 0.920 1.000 0.867 CB 1.267 16 residues pruned to eliminate duplicates Z: 13 22.972 2.035 0.551 0.878 1.000 0.750 N 1.524 13 residues pruned to eliminate duplicates Z: 16 7.988 1.772 0.401 0.588 0.800 0.400 N 0.955 Z: 6 14.410 1.907 0.528 0.867 1.000 0.800 O 1.617 6 residues pruned to eliminate duplicates Z: 6 4.698 1.311 0.900 0.438 0.800 0.600 CB 1.125 Z: 6 3.373 1.572 0.875 0.801 0.800 0.800 CB 0.491 Z: 10 8.840 2.032 0.054 0.831 1.000 0.889 CB 1.034 11 residues pruned to eliminate duplicates Z: 7 12.033 1.771 0.841 0.896 1.000 0.833 CB 1.079 Z: 7 10.432 1.889 0.537 0.881 1.000 0.833 CB 1.062 7 residues pruned to eliminate duplicates Z: 15 14.143 1.898 0.358 0.858 0.857 0.786 CB 1.260 15 residues pruned to eliminate duplicates Z: 6 2.667 1.561 1.086 0.378 0.800 0.600 CB 0.522 Z: 15 11.205 1.939 0.536 0.809 0.857 0.571 CB 0.896 15 residues pruned to eliminate duplicates Z: 11 7.377 1.824 0.312 0.752 1.000 0.700 CB 0.778 9 residues pruned to eliminate duplicates Z: 7 4.453 1.589 0.396 0.435 0.833 0.333 CB 1.053 Z: 7 12.920 2.007 0.490 0.806 1.000 1.000 O 1.351 7 residues pruned to eliminate duplicates Z: 17 19.761 1.853 0.499 0.866 1.000 0.938 CB 1.301 17 residues pruned to eliminate duplicates Z: 16 9.622 1.741 0.525 0.793 0.867 0.800 CB 0.835 16 residues pruned to eliminate duplicates Z: 10 4.815 1.652 0.638 0.397 0.667 0.556 CB 0.992 Z: 7 4.752 1.807 0.580 0.519 0.833 0.667 CB 0.801 Z: 6 3.760 1.862 0.315 0.524 0.800 0.600 CB 0.839 Z: 9 3.533 1.844 0.062 0.332 0.625 0.500 CB 1.228 Z: 8 6.439 1.598 0.228 0.766 0.857 0.714 CB 1.143 Z: 7 4.565 1.808 0.426 0.545 0.833 0.333 CB 0.830 7 residues pruned to eliminate duplicates Z: 9 5.995 1.684 0.298 0.438 0.875 0.625 O 1.182 9 residues pruned to eliminate duplicates Z: 7 3.206 1.509 0.203 0.385 0.833 0.333 CB 0.977 Z: 7 7.001 1.794 0.273 0.717 0.833 0.833 CB 1.234 7 residues pruned to eliminate duplicates Z: 26 19.031 1.871 0.532 0.652 0.920 0.480 CB 1.253 23 residues pruned to eliminate duplicates Z: 6 9.109 1.886 0.519 0.721 1.000 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 10 8.182 1.765 0.594 0.330 1.000 0.556 N 1.168 9 residues pruned to eliminate duplicates Z: 9 8.421 1.884 0.534 0.883 0.875 0.750 CB 0.851 9 residues pruned to eliminate duplicates Z: 13 15.484 1.918 0.774 0.884 0.917 0.833 CB 1.036 13 residues pruned to eliminate duplicates Z: 8 3.551 1.581 0.212 0.376 0.857 0.429 CB 0.933 Z: 6 2.846 1.925 0.183 0.889 1.000 1.000 CB 0.402 Z: 13 15.567 1.963 0.781 0.866 0.917 0.500 CB 1.026 13 residues pruned to eliminate duplicates Z: 6 3.859 1.574 0.781 0.331 0.600 0.400 CB 1.235 Z: 7 9.897 1.817 0.580 0.870 1.000 0.833 CB 1.027 6 residues pruned to eliminate duplicates Z: 13 20.724 1.929 0.733 0.927 0.917 0.833 N 1.368 8 residues pruned to eliminate duplicates Z: 14 16.434 1.832 0.609 0.588 1.000 0.615 CB 1.421 12 residues pruned to eliminate duplicates Z: 24 14.706 1.880 0.453 0.586 0.913 0.609 CB 1.132 28 residues pruned to eliminate duplicates Z: 13 19.583 1.819 0.732 0.830 1.000 0.833 CB 1.349 13 residues pruned to eliminate duplicates Z: 6 2.456 1.310 0.670 0.268 0.600 0.200 N 1.089 Z: 6 3.709 1.970 0.257 0.873 1.000 1.000 CB 0.488 Z: 9 13.568 1.922 0.632 0.886 1.000 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 8 3.136 1.587 0.457 0.238 0.714 0.429 N 0.973 Z: 18 18.683 1.918 0.438 0.865 0.941 0.765 CB 1.279 18 residues pruned to eliminate duplicates Z: 8 9.764 1.735 0.480 0.870 1.000 0.857 CB 1.049 8 residues pruned to eliminate duplicates Z: 7 4.283 1.391 0.516 0.372 0.833 0.500 N 1.142 7 1.867 1.025 0.874 0.756 0.667 0.667 N 0.474 ? Z: 6 5.475 1.766 0.176 0.832 1.000 1.000 CB 0.885 5 residues pruned to eliminate duplicates Z: 6 7.416 1.831 0.466 0.642 0.800 0.800 N 1.352 7 residues pruned to eliminate duplicates Z: 13 14.580 1.843 0.425 0.856 0.917 0.750 CB 1.289 13 residues pruned to eliminate duplicates Z: 26 9.167 1.787 0.532 0.388 0.760 0.480 CB 0.992 21 residues pruned to eliminate duplicates Z: 8 2.085 1.323 0.478 0.213 0.857 0.571 CB 0.659 Z: 12 6.292 1.522 0.583 0.439 0.727 0.636 N 1.153 12 residues pruned to eliminate duplicates Z: 8 3.751 1.652 0.315 0.400 0.857 0.571 CB 0.846 Z: 6 2.674 1.655 0.269 0.482 0.800 0.600 N 0.725 Z: 8 4.441 1.470 0.599 0.332 0.857 0.429 CB 1.001 6 residues pruned to eliminate duplicates Z: 23 7.847 1.812 0.263 0.369 0.773 0.500 CB 1.088 23 residues pruned to eliminate duplicates Z: 7 7.214 1.516 0.761 0.700 0.833 0.833 CB 1.104 7 residues pruned to eliminate duplicates Z: 8 4.001 1.717 0.040 0.552 0.714 0.571 N 1.128 16 residues pruned to eliminate duplicates Z: 6 4.154 1.542 0.665 0.329 0.800 0.800 N 1.091 Z: 17 10.088 1.700 0.493 0.433 0.938 0.562 CB 1.137 Z: 7 4.320 1.504 0.325 0.734 1.000 0.833 CB 0.717 Z: 7 4.682 1.438 0.036 0.653 1.000 0.667 CB 1.113 Z: 6 8.799 1.681 0.888 0.806 0.800 0.600 CB 1.187 Z: 7 5.751 1.479 0.415 0.794 1.000 0.833 CB 0.867 7 residues pruned to eliminate duplicates Z: 21 10.778 1.791 0.335 0.467 0.850 0.550 CB 1.226 22 residues pruned to eliminate duplicates Z: 6 2.552 1.932 -0.131 0.837 1.000 0.800 CB 0.508 Z: 9 6.097 1.710 0.180 0.822 0.750 0.625 N 1.078 9 residues pruned to eliminate duplicates Z: 11 2.504 1.575 0.552 0.170 0.400 0.300 O 1.209 Z: 6 2.943 1.714 -0.098 0.468 0.800 0.400 CB 1.099 Z: 17 12.168 1.770 0.227 0.829 0.938 0.750 CB 1.124 17 residues pruned to eliminate duplicates Z: 6 4.746 1.890 0.443 0.878 1.000 0.800 CB 0.565 6 residues pruned to eliminate duplicates Z: 6 4.972 1.751 0.383 0.624 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 9 7.424 1.729 0.758 0.533 0.750 0.750 CB 1.115 9 residues pruned to eliminate duplicates Z: 15 23.291 1.888 0.971 0.896 0.929 0.786 CB 1.291 15 residues pruned to eliminate duplicates 6 1.668 1.460 -0.044 0.294 0.800 0.400 N 0.842 ? Z: 15 8.357 1.569 0.583 0.417 0.929 0.429 CB 1.056 20 residues pruned to eliminate duplicates Z: 7 2.410 1.728 0.080 0.347 0.667 0.333 CB 0.934 Z: 6 3.263 1.386 0.345 0.456 0.800 0.800 CB 1.024 Z: 15 5.964 1.888 0.417 0.317 0.714 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 12 11.292 1.669 0.642 0.545 0.909 0.818 N 1.308 Z: 8 2.468 1.636 0.052 0.141 0.857 0.286 CB 0.986 Z: 9 6.399 1.693 0.360 0.887 1.000 1.000 CB 0.708 Z: 12 4.422 1.705 0.072 0.382 0.727 0.455 CB 1.138 12 residues pruned to eliminate duplicates Z: 6 2.340 1.829 0.007 0.586 1.000 0.400 CB 0.523 Z: 8 10.034 1.763 0.606 0.541 1.000 0.571 CB 1.287 13 residues pruned to eliminate duplicates 6 1.459 0.978 0.679 0.567 0.800 0.600 N 0.466 ? Z: 6 3.962 1.583 0.994 0.508 0.600 0.400 N 0.928 Z: 14 6.353 1.717 0.070 0.604 0.923 0.615 CB 0.941 9 residues pruned to eliminate duplicates Z: 6 2.909 1.743 0.317 0.824 0.800 0.600 CB 0.535 Z: 14 15.548 1.849 0.453 0.772 0.923 0.692 O 1.367 14 residues pruned to eliminate duplicates Z: 7 9.090 1.838 0.284 0.757 1.000 0.833 CB 1.251 7 residues pruned to eliminate duplicates 6 1.559 1.240 0.560 0.298 0.600 0.600 CB 0.752 ? Z: 8 6.389 1.688 0.159 0.764 1.000 0.714 CB 0.977 7 1.959 1.827 0.127 0.249 0.667 0.500 CB 0.778 ? Z: 7 7.052 1.695 0.329 0.858 1.000 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 24 17.423 1.850 0.343 0.573 1.000 0.696 CB 1.363 25 residues pruned to eliminate duplicates Z: 7 11.390 1.556 0.863 0.687 1.000 1.000 O 1.352 7 residues pruned to eliminate duplicates 6 1.333 1.108 0.802 0.357 0.800 0.400 CB 0.435 ? Z: 9 3.347 1.544 1.041 0.335 0.500 0.500 CB 0.900 Z: 11 5.803 1.324 0.562 0.382 0.900 0.300 N 1.117 6 residues pruned to eliminate duplicates Z: 10 9.568 1.639 0.850 0.910 1.000 0.444 CB 0.746 14 residues pruned to eliminate duplicates Z: 7 2.713 1.529 0.624 0.308 0.500 0.333 N 1.104 Z: 6 4.965 1.491 0.640 0.371 0.800 0.400 O 1.304 Z: 8 3.748 1.723 0.264 0.527 0.857 0.571 CB 0.739 8 residues pruned to eliminate duplicates Z: 7 2.677 1.227 0.274 0.583 1.000 0.167 CB 0.646 Z: 7 4.957 1.822 0.191 0.884 1.000 1.000 CB 0.674 7 residues pruned to eliminate duplicates Z: 7 3.002 1.370 0.565 0.513 0.833 0.500 CB 0.678 Z: 7 2.300 1.503 -0.076 0.803 0.833 0.667 CB 0.623 Z: 9 11.923 1.945 0.327 0.850 0.875 0.875 N 1.383 9 residues pruned to eliminate duplicates Z: 6 3.703 1.421 0.719 0.661 0.800 0.800 CB 0.730 Z: 7 4.620 1.773 0.631 0.708 1.000 0.667 CB 0.540 3 residues pruned to eliminate duplicates Z: 18 5.637 1.559 0.323 0.282 0.824 0.647 CB 1.029 6 residues pruned to eliminate duplicates Z: 15 6.143 1.748 0.318 0.498 0.857 0.643 CB 0.833 15 residues pruned to eliminate duplicates Z: 10 6.760 1.652 0.361 0.841 1.000 1.000 CB 0.747 10 residues pruned to eliminate duplicates Z: 7 7.395 1.739 0.964 0.787 0.833 0.833 CB 0.824 7 residues pruned to eliminate duplicates Z: 6 4.036 1.583 0.695 0.667 1.000 0.200 CB 0.577 Z: 8 9.775 1.541 0.858 0.856 1.000 0.714 O 0.952 Z: 21 7.454 1.602 0.380 0.438 0.900 0.500 CB 0.893 7 1.743 1.175 0.371 0.282 0.667 0.500 O 0.847 ? Z: 7 6.235 1.799 0.154 0.663 1.000 0.333 CB 1.055 5 residues pruned to eliminate duplicates 6 1.691 1.181 0.506 0.306 1.000 0.400 N 0.527 ? 7 1.310 1.306 0.050 0.083 0.667 0.333 CB 1.003 ? Z: 9 4.134 1.602 0.048 0.423 0.875 0.750 CB 1.078 8 residues pruned to eliminate duplicates Z: 11 4.066 1.470 0.254 0.224 0.800 0.500 CB 1.204 Z: 6 2.791 1.419 0.809 0.296 0.600 0.400 N 1.018 Z: 8 7.568 1.788 0.496 0.761 0.857 0.571 CB 0.989 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 18.362 1.782 0.814 0.890 1.000 0.875 CB 1.445 8 residues pruned to eliminate duplicates Z: 9 12.109 1.811 0.609 0.719 0.875 0.750 CB 1.378 9 residues pruned to eliminate duplicates Z: 11 8.979 1.720 0.495 0.484 0.800 0.700 CB 1.403 11 residues pruned to eliminate duplicates Z: 9 9.976 1.718 0.602 0.450 0.875 0.625 N 1.541 9 residues pruned to eliminate duplicates Z: 9 12.636 1.907 0.796 0.588 0.750 0.500 CB 1.598 9 residues pruned to eliminate duplicates Z: 9 11.465 1.903 0.623 0.567 0.875 0.375 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 15.170 1.902 0.662 0.637 1.000 0.500 CB 1.493 9 residues pruned to eliminate duplicates Z: 6 11.360 1.977 0.337 0.841 1.000 1.000 CB 1.433 6 residues pruned to eliminate duplicates Z: 6 5.412 1.538 0.344 0.494 1.000 1.000 CB 1.178 6 residues pruned to eliminate duplicates Z: 11 9.361 1.628 0.368 0.638 0.900 0.800 CB 1.298 8 residues pruned to eliminate duplicates Z: 6 2.535 1.341 0.182 0.372 0.800 0.400 O 1.024 6 residues pruned to eliminate duplicates Z: 9 6.622 1.862 0.396 0.423 0.875 0.250 CB 1.114 7 residues pruned to eliminate duplicates Z: 17 19.150 1.902 0.673 0.839 0.875 0.875 CB 1.284 18 residues pruned to eliminate duplicates Z: 18 17.389 1.858 0.389 0.862 0.941 0.765 CB 1.275 18 residues pruned to eliminate duplicates Z: 14 13.433 1.925 0.353 0.750 0.923 0.692 CB 1.240 13 residues pruned to eliminate duplicates Z: 17 18.489 1.895 0.428 0.842 0.938 0.812 CB 1.357 17 residues pruned to eliminate duplicates Z: 11 8.304 1.844 0.458 0.505 0.800 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 17 16.333 1.982 0.476 0.825 0.812 0.750 CB 1.296 17 residues pruned to eliminate duplicates Z: 17 15.557 1.832 0.666 0.664 0.875 0.500 CB 1.251 16 residues pruned to eliminate duplicates Z: 18 20.804 1.887 0.544 0.843 0.941 0.824 CB 1.370 18 residues pruned to eliminate duplicates Z: 14 14.477 1.959 0.734 0.692 0.769 0.538 CB 1.289 14 residues pruned to eliminate duplicates Z: 16 22.140 2.026 0.646 0.831 1.000 0.800 CB 1.288 16 residues pruned to eliminate duplicates Z: 19 19.298 1.923 0.665 0.764 0.889 0.778 CB 1.265 21 residues pruned to eliminate duplicates Z: 17 22.883 1.968 0.504 0.864 1.000 0.812 CB 1.417 17 residues pruned to eliminate duplicates Z: 18 18.816 1.955 0.565 0.811 0.882 0.706 CB 1.289 18 residues pruned to eliminate duplicates Z: 18 17.928 1.968 0.460 0.784 0.882 0.588 CB 1.335 18 residues pruned to eliminate duplicates Z: 19 19.883 1.933 0.496 0.771 0.944 0.667 CB 1.350 19 residues pruned to eliminate duplicates Z: 18 22.504 1.963 0.601 0.856 0.941 0.824 CB 1.361 18 residues pruned to eliminate duplicates Z: 19 23.701 1.913 0.665 0.812 0.944 0.722 CB 1.415 28 residues pruned to eliminate duplicates Z: 15 17.974 1.931 0.458 0.704 0.929 0.643 CB 1.527 12 residues pruned to eliminate duplicates Z: 15 10.806 1.685 0.341 0.700 0.857 0.571 CB 1.243 15 residues pruned to eliminate duplicates Z: 19 12.455 1.748 0.598 0.375 0.889 0.611 CB 1.351 17 residues pruned to eliminate duplicates Z: 12 17.292 1.901 0.528 0.849 0.909 0.636 CB 1.464 12 residues pruned to eliminate duplicates Z: 14 11.219 1.926 0.362 0.543 0.769 0.615 CB 1.479 14 residues pruned to eliminate duplicates Z: 18 10.325 1.840 0.307 0.448 0.824 0.529 CB 1.334 18 residues pruned to eliminate duplicates Z: 12 11.677 1.988 0.323 0.544 0.818 0.545 N 1.567 12 residues pruned to eliminate duplicates Z: 12 14.043 1.978 0.435 0.604 0.909 0.727 CB 1.486 12 residues pruned to eliminate duplicates Z: 15 16.558 1.916 0.422 0.695 0.929 0.857 N 1.463 15 residues pruned to eliminate duplicates Z: 18 14.170 1.833 0.691 0.543 0.824 0.647 CB 1.290 18 residues pruned to eliminate duplicates Z: 18 15.376 1.896 0.465 0.629 0.941 0.706 CB 1.264 18 residues pruned to eliminate duplicates Z: 16 10.097 1.655 0.744 0.324 0.867 0.533 CB 1.265 16 residues pruned to eliminate duplicates Z: 8 7.181 1.986 0.143 0.412 1.000 0.429 CB 1.310 4 residues pruned to eliminate duplicates Z: 8 7.093 1.712 0.232 0.519 1.000 0.571 CB 1.248 8 residues pruned to eliminate duplicates Z: 9 5.062 1.918 0.367 0.473 0.750 0.375 CB 0.936 9 residues pruned to eliminate duplicates Z: 9 6.501 1.916 0.568 0.393 0.875 0.125 CB 0.980 9 residues pruned to eliminate duplicates Z: 9 5.566 1.918 0.388 0.360 0.750 0.375 CB 1.146 9 residues pruned to eliminate duplicates Z: 17 12.424 1.951 0.232 0.678 0.875 0.500 CB 1.253 17 residues pruned to eliminate duplicates Z: 16 9.637 1.851 0.375 0.583 0.800 0.533 CB 1.129 16 residues pruned to eliminate duplicates Z: 17 9.969 1.944 0.233 0.534 0.812 0.500 CB 1.237 17 residues pruned to eliminate duplicates Z: 21 12.729 1.888 0.388 0.582 0.850 0.500 CB 1.181 21 residues pruned to eliminate duplicates Z: 17 12.764 1.939 0.259 0.576 0.875 0.500 CB 1.387 17 residues pruned to eliminate duplicates Z: 16 11.471 1.972 0.459 0.623 0.667 0.333 CB 1.376 16 residues pruned to eliminate duplicates Z: 13 16.729 2.037 0.591 0.811 0.917 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 11 13.753 1.986 0.468 0.727 1.000 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 8 3.606 1.786 0.191 0.472 0.857 0.571 CB 0.769 8 residues pruned to eliminate duplicates Z: 10 11.960 1.966 0.452 0.819 0.889 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 12 5.350 1.532 0.397 0.297 0.818 0.273 N 1.157 Z: 8 5.862 1.710 0.391 0.624 1.000 0.714 CB 0.829 8 residues pruned to eliminate duplicates Z: 13 8.003 1.609 0.455 0.466 0.833 0.583 CB 1.226 29 residues pruned to eliminate duplicates Z: 8 8.552 1.696 0.680 0.705 0.857 0.857 CB 1.098 Z: 6 7.774 1.844 0.545 0.654 0.800 0.800 CB 1.322 6 residues pruned to eliminate duplicates Z: 14 11.720 1.788 0.433 0.539 1.000 0.923 CB 1.220 22 residues pruned to eliminate duplicates Z: 16 8.658 1.777 0.361 0.519 0.933 0.600 CB 0.973 17 residues pruned to eliminate duplicates Z: 7 11.749 1.843 0.348 0.906 1.000 1.000 CB 1.373 7 residues pruned to eliminate duplicates Z: 17 8.786 1.693 0.216 0.482 1.000 0.688 CB 1.086 15 residues pruned to eliminate duplicates Z: 8 7.516 1.749 0.078 0.609 1.000 0.429 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 10.656 1.692 0.586 0.654 1.000 0.600 CB 1.088 10 residues pruned to eliminate duplicates Z: 13 11.743 1.762 0.211 0.925 1.000 0.917 CB 1.115 13 residues pruned to eliminate duplicates Z: 13 12.391 1.782 0.455 0.766 0.833 0.667 CB 1.308 13 residues pruned to eliminate duplicates Z: 9 8.440 1.841 0.113 0.767 0.875 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 10 11.406 1.961 0.434 0.750 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 15 7.566 1.671 0.462 0.523 0.857 0.571 CB 0.945 10 residues pruned to eliminate duplicates Z: 10 10.567 1.947 0.332 0.836 0.889 0.667 CB 1.143 10 residues pruned to eliminate duplicates Z: 12 7.982 1.781 0.469 0.810 0.909 0.818 CB 0.773 12 residues pruned to eliminate duplicates Z: 12 7.393 1.805 0.506 0.805 0.818 0.818 CB 0.768 12 residues pruned to eliminate duplicates Z: 12 8.571 1.832 0.709 0.815 0.818 0.727 CB 0.767 12 residues pruned to eliminate duplicates Z: 13 13.000 1.780 0.766 0.882 1.000 0.833 CB 0.864 14 residues pruned to eliminate duplicates Z: 13 11.285 1.745 0.470 0.885 1.000 0.750 CB 0.917 13 residues pruned to eliminate duplicates Z: 11 6.488 1.693 0.632 0.458 0.900 0.400 CB 0.861 11 residues pruned to eliminate duplicates 7 1.469 1.367 0.797 0.083 0.333 0.167 N 1.255 ? Z: 7 3.125 1.529 0.451 0.289 1.000 0.667 CB 0.729 Z: 9 6.171 1.730 0.515 0.526 0.875 0.500 CB 0.927 15 residues pruned to eliminate duplicates Z: 13 7.724 1.706 0.339 0.666 1.000 0.583 CB 0.837 13 residues pruned to eliminate duplicates Z: 6 5.438 1.809 0.435 0.626 1.000 0.600 CB 0.832 6 residues pruned to eliminate duplicates Z: 12 9.745 1.881 0.310 0.721 1.000 0.727 CB 0.976 15 residues pruned to eliminate duplicates Z: 10 10.233 1.721 0.444 0.868 1.000 1.000 CB 1.004 13 residues pruned to eliminate duplicates Z: 11 7.001 1.635 0.395 0.863 1.000 0.600 CB 0.712 11 residues pruned to eliminate duplicates Z: 13 6.510 1.703 0.386 0.696 0.917 0.667 CB 0.726 13 residues pruned to eliminate duplicates Z: 13 6.532 1.844 0.266 0.586 0.917 0.417 CB 0.812 13 residues pruned to eliminate duplicates Z: 10 5.769 1.819 0.276 0.685 0.889 0.333 CB 0.787 10 residues pruned to eliminate duplicates Z: 12 5.910 1.889 0.232 0.570 0.909 0.455 CB 0.787 12 residues pruned to eliminate duplicates Z: 10 6.818 1.850 0.365 0.748 0.889 0.889 CB 0.811 10 residues pruned to eliminate duplicates Z: 13 4.663 1.839 0.288 0.506 0.833 0.250 CB 0.678 13 residues pruned to eliminate duplicates Z: 13 5.186 1.848 0.374 0.535 0.833 0.500 CB 0.684 13 residues pruned to eliminate duplicates Z: 17 6.984 1.835 0.307 0.532 0.875 0.688 CB 0.806 17 residues pruned to eliminate duplicates Z: 19 9.331 1.858 0.359 0.527 0.889 0.389 CB 0.954 20 residues pruned to eliminate duplicates Z: 6 4.701 1.350 0.529 0.414 1.000 0.600 O 1.114 5 residues pruned to eliminate duplicates Z: 12 21.819 1.969 0.676 0.911 1.000 0.818 N 1.412 10 residues pruned to eliminate duplicates Z: 12 25.339 2.222 0.458 0.894 1.000 0.818 CB 1.691 12 residues pruned to eliminate duplicates Z: 9 23.648 2.229 0.679 0.862 1.000 0.750 CB 1.641 11 residues pruned to eliminate duplicates Z: 15 23.204 1.979 0.636 0.895 1.000 0.571 CB 1.373 15 residues pruned to eliminate duplicates Z: 14 20.202 2.092 0.758 0.789 0.923 0.692 CB 1.281 14 residues pruned to eliminate duplicates Z: 16 19.252 1.942 0.807 0.701 0.933 0.667 CB 1.263 16 residues pruned to eliminate duplicates Z: 12 25.354 2.204 0.637 0.865 1.000 0.818 CB 1.553 12 residues pruned to eliminate duplicates Z: 14 25.799 2.077 0.786 0.893 1.000 0.615 CB 1.385 14 residues pruned to eliminate duplicates Z: 14 19.518 2.002 0.850 0.687 0.923 0.615 CB 1.333 16 residues pruned to eliminate duplicates Z: 15 27.836 1.984 0.822 0.894 1.000 0.786 CB 1.476 13 residues pruned to eliminate duplicates Z: 16 24.030 1.923 0.714 0.919 1.000 1.000 CB 1.327 16 residues pruned to eliminate duplicates Z: 16 23.516 1.893 0.934 0.834 1.000 0.667 CB 1.244 16 residues pruned to eliminate duplicates Z: 8 2.447 1.573 0.212 0.071 0.714 0.286 O 1.189 Z: 8 5.659 1.683 0.500 0.509 0.714 0.143 O 1.175 8 residues pruned to eliminate duplicates Z: 8 11.709 1.992 0.621 0.582 1.000 0.286 CB 1.267 17 residues pruned to eliminate duplicates Z: 6 5.165 1.572 0.487 0.815 0.800 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 8 4.854 1.805 0.189 0.375 1.000 0.286 CB 0.977 Z: 9 16.365 1.815 0.883 0.806 1.000 1.000 N 1.297 15 residues pruned to eliminate duplicates Z: 9 12.714 1.807 0.505 0.773 1.000 0.625 O 1.298 9 residues pruned to eliminate duplicates Z: 10 10.078 1.782 0.827 0.527 0.778 0.333 N 1.292 10 residues pruned to eliminate duplicates Z: 10 10.234 1.764 0.550 0.615 0.889 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 11 8.986 1.788 0.534 0.815 0.700 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 9.733 1.740 0.749 0.679 0.800 0.800 CB 1.073 11 residues pruned to eliminate duplicates Z: 10 12.375 1.863 0.486 0.732 0.889 0.556 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 6.874 1.684 0.704 0.525 0.889 0.333 CB 0.877 10 residues pruned to eliminate duplicates Z: 10 11.591 1.875 0.705 0.727 0.889 0.667 CB 1.108 10 residues pruned to eliminate duplicates Z: 12 13.237 1.717 0.711 0.750 0.909 0.727 CB 1.196 12 residues pruned to eliminate duplicates Z: 11 14.838 1.878 0.530 0.869 1.000 0.900 CB 1.193 11 residues pruned to eliminate duplicates Z: 12 11.960 1.797 0.661 0.823 0.909 0.909 CB 1.005 12 residues pruned to eliminate duplicates Z: 20 8.549 1.481 0.669 0.465 0.842 0.421 CB 0.976 19 residues pruned to eliminate duplicates Z: 7 7.971 1.729 0.986 0.481 1.000 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 14 8.547 1.954 0.401 0.601 0.769 0.615 CB 1.023 23 residues pruned to eliminate duplicates Z: 6 6.835 1.421 0.665 0.769 1.000 0.400 O 1.018 6 residues pruned to eliminate duplicates Z: 17 13.714 1.928 0.470 0.572 0.938 0.688 CB 1.203 17 residues pruned to eliminate duplicates Z: 9 8.091 1.917 0.293 0.638 1.000 1.000 CB 1.014 9 residues pruned to eliminate duplicates Z: 15 10.593 1.977 0.494 0.483 0.929 0.714 CB 1.050 15 residues pruned to eliminate duplicates Z: 10 9.509 2.006 0.427 0.437 1.000 0.778 CB 1.181 10 residues pruned to eliminate duplicates Z: 18 13.732 1.927 0.715 0.486 0.882 0.588 CB 1.159 18 residues pruned to eliminate duplicates Z: 11 20.293 1.971 0.963 0.812 0.900 0.800 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 18.492 1.990 0.765 0.781 0.900 0.600 CB 1.444 11 residues pruned to eliminate duplicates Z: 17 15.181 2.002 0.702 0.483 0.875 0.500 CB 1.294 17 residues pruned to eliminate duplicates Z: 19 18.317 1.997 0.624 0.664 0.889 0.667 CB 1.287 17 residues pruned to eliminate duplicates Z: 11 16.078 1.725 0.680 0.867 1.000 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 13.505 1.814 1.285 0.801 0.857 0.714 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 13.157 1.877 1.110 0.846 0.800 0.800 N 1.379 6 residues pruned to eliminate duplicates Z: 14 8.600 2.009 0.461 0.323 0.923 0.538 CB 1.070 14 residues pruned to eliminate duplicates Z: 10 10.769 1.643 0.597 0.566 1.000 0.556 N 1.283 10 residues pruned to eliminate duplicates Z: 7 13.031 1.867 0.664 0.864 1.000 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 8 11.405 1.630 0.997 0.660 0.857 0.571 N 1.331 8 residues pruned to eliminate duplicates Z: 9 9.506 1.806 0.426 0.622 0.875 0.750 N 1.329 9 residues pruned to eliminate duplicates Z: 15 9.318 1.613 0.405 0.467 0.857 0.500 N 1.326 10 residues pruned to eliminate duplicates Z: 8 16.162 1.854 0.843 0.722 1.000 0.714 N 1.464 8 residues pruned to eliminate duplicates Z: 14 12.316 1.796 0.583 0.544 0.846 0.615 N 1.360 14 residues pruned to eliminate duplicates Z: 7 6.403 1.733 0.114 0.602 1.000 0.667 O 1.229 Z: 7 9.321 1.878 0.615 0.377 1.000 0.500 N 1.430 18 residues pruned to eliminate duplicates Z: 10 9.813 1.991 0.186 0.714 0.889 0.556 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 5.162 1.818 0.321 0.570 0.833 0.500 CB 0.984 7 residues pruned to eliminate duplicates Z: 17 20.839 1.983 0.546 0.832 0.938 0.750 CB 1.361 17 residues pruned to eliminate duplicates Z: 18 15.145 1.933 0.332 0.791 1.000 0.706 CB 1.105 18 residues pruned to eliminate duplicates Z: 25 14.222 1.928 0.437 0.459 0.958 0.542 CB 1.140 24 residues pruned to eliminate duplicates Z: 13 17.683 2.109 0.537 0.745 0.917 0.583 CB 1.379 18 residues pruned to eliminate duplicates Z: 18 19.539 1.838 0.515 0.842 1.000 0.588 CB 1.268 18 residues pruned to eliminate duplicates Z: 15 14.190 1.955 0.631 0.625 0.786 0.643 CB 1.345 15 residues pruned to eliminate duplicates Z: 17 17.705 2.119 0.380 0.668 0.938 0.562 CB 1.383 17 residues pruned to eliminate duplicates Z: 27 16.934 1.870 0.599 0.539 0.885 0.500 CB 1.209 27 residues pruned to eliminate duplicates Z: 15 20.669 2.029 0.782 0.722 0.929 0.643 CB 1.347 13 residues pruned to eliminate duplicates Z: 13 20.910 2.163 0.630 0.784 1.000 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 15 7.415 1.972 0.358 0.388 0.643 0.214 CB 1.296 15 residues pruned to eliminate duplicates Z: 15 10.686 1.907 0.353 0.398 0.857 0.357 CB 1.439 8 residues pruned to eliminate duplicates Z: 13 16.573 2.131 0.559 0.791 0.917 0.583 CB 1.216 13 residues pruned to eliminate duplicates Z: 10 7.018 1.980 0.169 0.481 0.778 0.333 N 1.325 10 residues pruned to eliminate duplicates Z: 22 11.743 1.941 0.346 0.395 0.857 0.571 CB 1.279 20 residues pruned to eliminate duplicates Z: 6 2.960 1.632 0.320 0.381 0.800 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 12 6.691 1.967 0.459 0.385 0.909 0.364 CB 0.873 12 residues pruned to eliminate duplicates Z: 23 9.627 1.959 0.246 0.429 0.864 0.545 CB 1.048 24 residues pruned to eliminate duplicates Z: 6 4.820 1.544 0.570 0.315 1.000 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 9 7.130 1.812 0.428 0.333 0.875 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 13 9.404 1.817 0.066 0.532 1.000 0.583 CB 1.358 13 residues pruned to eliminate duplicates Z: 20 13.507 1.805 0.231 0.610 0.895 0.684 O 1.404 20 residues pruned to eliminate duplicates Z: 18 19.694 1.979 0.343 0.680 1.000 0.647 CB 1.523 18 residues pruned to eliminate duplicates Z: 22 17.725 1.892 0.255 0.605 1.000 0.762 CB 1.475 22 residues pruned to eliminate duplicates Z: 22 17.687 1.933 0.335 0.584 0.952 0.667 CB 1.448 22 residues pruned to eliminate duplicates Z: 25 19.301 1.778 0.620 0.513 0.917 0.667 CB 1.474 21 residues pruned to eliminate duplicates Z: 13 19.162 1.934 0.577 0.842 0.917 0.833 N 1.474 13 residues pruned to eliminate duplicates Z: 21 19.954 1.948 0.473 0.605 1.000 0.750 CB 1.407 25 residues pruned to eliminate duplicates Z: 13 18.426 1.945 0.346 0.790 1.000 0.500 O 1.575 13 residues pruned to eliminate duplicates Z: 26 16.769 1.822 0.343 0.519 0.920 0.600 CB 1.461 24 residues pruned to eliminate duplicates Z: 14 22.187 1.811 0.855 0.788 1.000 0.769 CB 1.423 15 residues pruned to eliminate duplicates Z: 12 18.781 1.991 0.622 0.872 0.909 0.727 N 1.406 12 residues pruned to eliminate duplicates Z: 12 19.805 1.978 0.743 0.867 1.000 0.636 N 1.267 12 residues pruned to eliminate duplicates Z: 12 12.596 1.916 0.536 0.679 0.818 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 15 11.800 1.915 0.417 0.613 0.857 0.429 CB 1.218 15 residues pruned to eliminate duplicates Z: 14 12.444 1.895 0.391 0.637 0.846 0.538 CB 1.362 14 residues pruned to eliminate duplicates Z: 16 10.968 1.853 0.592 0.649 0.867 0.600 CB 0.964 16 residues pruned to eliminate duplicates Z: 22 13.232 1.836 0.587 0.651 0.905 0.524 CB 0.952 32 residues pruned to eliminate duplicates Z: 14 18.491 1.865 0.617 0.840 0.923 0.308 N 1.376 14 residues pruned to eliminate duplicates Z: 13 17.440 1.978 0.609 0.784 0.917 0.583 CB 1.344 13 residues pruned to eliminate duplicates Z: 24 10.818 1.812 0.647 0.597 0.913 0.478 CB 0.754 35 residues pruned to eliminate duplicates Z: 9 8.915 1.853 0.727 0.633 0.750 0.375 N 1.159 9 residues pruned to eliminate duplicates Z: 17 6.590 1.847 0.465 0.531 0.750 0.250 CB 0.788 17 residues pruned to eliminate duplicates Z: 13 7.612 1.866 0.564 0.350 0.750 0.500 CB 1.181 14 residues pruned to eliminate duplicates Z: 6 8.367 1.813 0.975 0.460 1.000 1.000 CB 1.088 6 residues pruned to eliminate duplicates Z: 13 8.175 1.774 0.764 0.319 0.917 0.333 CB 1.005 13 residues pruned to eliminate duplicates Z: 11 8.457 1.890 0.577 0.348 0.800 0.500 CB 1.323 11 residues pruned to eliminate duplicates Z: 32 15.528 1.743 0.529 0.510 0.871 0.581 CB 1.189 32 residues pruned to eliminate duplicates Z: 14 6.410 1.659 0.704 0.296 0.692 0.692 CB 1.142 14 residues pruned to eliminate duplicates Z: 11 6.339 1.903 0.490 0.193 0.800 0.500 CB 1.276 11 residues pruned to eliminate duplicates Z: 17 8.159 1.849 0.486 0.269 0.750 0.375 CB 1.286 25 residues pruned to eliminate duplicates Z: 7 3.596 1.676 0.236 0.299 0.667 0.167 CB 1.330 Z: 10 5.111 1.536 0.731 0.386 0.778 0.444 CB 0.930 12 residues pruned to eliminate duplicates Z: 6 5.287 1.716 0.227 0.723 0.800 0.800 CB 1.147 7 residues pruned to eliminate duplicates Z: 9 9.300 1.661 0.469 0.765 0.875 0.625 N 1.218 13 residues pruned to eliminate duplicates Z: 9 6.853 1.430 0.181 0.684 1.000 0.750 N 1.212 8 residues pruned to eliminate duplicates Z: 11 8.648 1.536 0.417 0.745 0.900 0.500 N 1.121 9 residues pruned to eliminate duplicates Z: 8 7.544 1.626 0.629 0.814 0.714 0.571 O 1.147 8 residues pruned to eliminate duplicates Z: 8 5.268 1.665 0.456 0.766 0.714 0.571 O 0.908 8 residues pruned to eliminate duplicates Z: 10 7.493 1.553 0.427 0.811 1.000 0.667 O 0.859 10 residues pruned to eliminate duplicates Z: 9 10.731 1.712 0.627 0.739 0.875 0.625 CB 1.256 8 residues pruned to eliminate duplicates Z: 13 10.852 1.522 0.688 0.819 0.917 0.667 CB 1.008 9 residues pruned to eliminate duplicates Z: 8 7.817 1.718 0.417 0.774 0.714 0.571 O 1.334 8 residues pruned to eliminate duplicates Z: 15 10.204 1.689 0.528 0.409 0.929 0.571 CB 1.251 13 residues pruned to eliminate duplicates Z: 10 8.170 1.549 0.785 0.445 0.778 0.444 CB 1.340 7 residues pruned to eliminate duplicates Z: 6 3.292 1.321 1.195 0.100 0.800 0.600 O 1.058 5 residues pruned to eliminate duplicates Z: 6 8.867 1.722 0.914 0.375 1.000 1.000 CA 1.376 5 residues pruned to eliminate duplicates Z: 6 3.061 1.607 0.748 0.431 0.600 0.400 N 0.872 Z: 13 15.906 2.007 0.386 0.894 1.000 1.000 CB 1.184 13 residues pruned to eliminate duplicates Z: 13 18.181 2.017 0.612 0.792 1.000 0.667 CB 1.249 13 residues pruned to eliminate duplicates Z: 15 19.120 1.995 0.739 0.717 0.857 0.643 CB 1.412 15 residues pruned to eliminate duplicates Z: 15 17.670 1.941 0.600 0.776 0.929 0.571 CB 1.284 15 residues pruned to eliminate duplicates Z: 28 18.707 1.931 0.377 0.613 0.889 0.519 CB 1.368 28 residues pruned to eliminate duplicates Z: 13 19.726 2.028 0.590 0.766 1.000 0.750 CB 1.395 13 residues pruned to eliminate duplicates Z: 11 16.802 2.074 0.365 0.813 0.900 0.500 CB 1.587 11 residues pruned to eliminate duplicates Z: 11 17.413 2.086 0.506 0.617 1.000 0.600 CB 1.569 11 residues pruned to eliminate duplicates Z: 15 19.340 2.028 0.472 0.843 0.857 0.643 N 1.504 15 residues pruned to eliminate duplicates Z: 16 17.069 1.915 0.401 0.713 0.933 0.733 CB 1.451 16 residues pruned to eliminate duplicates Z: 13 20.950 2.054 0.445 0.897 1.000 0.917 CB 1.458 13 residues pruned to eliminate duplicates Z: 20 8.883 1.728 0.400 0.439 0.842 0.368 CB 1.065 20 residues pruned to eliminate duplicates Z: 18 15.758 1.950 0.444 0.733 0.941 0.765 CB 1.170 18 residues pruned to eliminate duplicates Z: 12 6.989 1.734 0.255 0.535 0.909 0.455 CB 1.030 12 residues pruned to eliminate duplicates Z: 10 7.589 1.731 0.338 0.591 1.000 0.444 CB 1.001 6 1.637 1.453 0.269 0.306 0.800 0.200 CB 0.616 ? Z: 6 5.178 1.520 0.530 0.479 1.000 0.400 O 1.017 16 residues pruned to eliminate duplicates Z: 18 12.914 1.877 0.638 0.421 0.882 0.529 CB 1.254 Z: 8 4.717 1.491 0.591 0.461 0.857 0.571 O 0.912 8 residues pruned to eliminate duplicates Z: 14 7.895 1.885 0.476 0.416 0.846 0.462 CB 1.016 14 residues pruned to eliminate duplicates Z: 10 7.031 1.828 0.644 0.487 0.778 0.556 CB 1.016 10 residues pruned to eliminate duplicates Z: 14 9.816 1.868 0.262 0.426 1.000 0.462 CB 1.247 14 residues pruned to eliminate duplicates Z: 15 7.204 1.860 0.289 0.312 0.857 0.429 CB 1.154 15 residues pruned to eliminate duplicates Z: 17 7.247 1.742 0.371 0.357 0.875 0.438 CB 1.012 35 residues pruned to eliminate duplicates Z: 11 8.937 1.884 0.608 0.474 0.800 0.500 N 1.197 11 residues pruned to eliminate duplicates Z: 13 7.065 1.838 0.288 0.432 0.833 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 10.662 1.928 0.259 0.485 1.000 0.417 CB 1.288 13 residues pruned to eliminate duplicates Z: 32 16.190 1.927 0.320 0.525 0.871 0.516 CB 1.281 32 residues pruned to eliminate duplicates Z: 17 13.325 1.916 0.355 0.551 0.938 0.375 CB 1.303 17 residues pruned to eliminate duplicates Z: 12 12.035 1.950 0.330 0.685 0.909 0.818 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 9.712 2.002 0.032 0.703 1.000 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 17 15.848 1.998 0.195 0.638 1.000 0.625 CB 1.459 17 residues pruned to eliminate duplicates Z: 13 13.481 1.851 0.676 0.694 0.750 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 14 17.338 1.961 0.572 0.779 1.000 0.769 CB 1.219 14 residues pruned to eliminate duplicates Z: 15 17.790 1.893 0.568 0.834 0.929 0.714 CB 1.293 15 residues pruned to eliminate duplicates Z: 35 17.853 1.806 0.572 0.564 0.853 0.588 CB 1.189 35 residues pruned to eliminate duplicates Z: 17 13.947 1.881 0.795 0.639 0.750 0.562 CB 1.208 17 residues pruned to eliminate duplicates Z: 14 18.145 1.951 0.761 0.811 1.000 0.308 CB 1.117 14 residues pruned to eliminate duplicates Z: 10 5.280 1.634 0.783 0.583 0.778 0.222 CB 0.717 9 residues pruned to eliminate duplicates Z: 16 20.873 1.839 0.853 0.808 1.000 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 15 19.497 1.818 0.926 0.760 1.000 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 11 7.497 1.685 1.006 0.535 0.800 0.600 CB 0.847 10 residues pruned to eliminate duplicates Z: 18 13.846 1.793 0.874 0.734 0.824 0.412 CB 0.984 18 residues pruned to eliminate duplicates Z: 7 5.385 1.520 0.440 0.340 1.000 0.667 N 1.197 367 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 9 E: 18 F: 19 G: 20 H: 17 I: 15 J: 21 K: 14 L: 9 M: 13 N: 20 O: 38 P: 22 Q: 31 R: 18 S: 45 T: 9 U: 6 CC for partial structure against native data = 23.93 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.593, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.802, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2914 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 528 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 14.358 2.043 0.120 0.858 0.933 0.733 CB 1.278 B: 17 15.300 1.925 0.294 0.747 0.938 0.625 CB 1.313 16 residues pruned to eliminate duplicates C: 12 17.291 2.109 0.559 0.896 1.000 1.000 CB 1.136 D: 14 14.741 2.081 0.476 0.809 0.923 0.615 CB 1.101 14 residues pruned to eliminate duplicates E: 8 16.291 2.137 0.191 0.905 1.000 1.000 CB 1.722 8 residues pruned to eliminate duplicates F: 15 22.526 2.047 0.617 0.913 1.000 0.857 CB 1.288 G: 15 17.724 1.932 0.527 0.904 1.000 0.857 CB 1.143 12 residues pruned to eliminate duplicates H: 11 8.669 1.763 0.445 0.845 1.000 0.900 CB 0.800 I: 9 14.932 1.826 0.845 0.885 1.000 1.000 CB 1.131 J: 13 15.113 1.717 0.555 0.904 1.000 1.000 CB 1.163 11 residues pruned to eliminate duplicates K: 10 15.987 1.983 0.646 0.774 0.889 0.556 N 1.441 L: 10 23.872 2.063 0.693 0.874 1.000 0.778 CB 1.659 M: 10 10.765 1.864 0.654 0.833 0.889 0.778 CB 0.982 8 residues pruned to eliminate duplicates N: 13 11.898 1.804 0.485 0.569 1.000 0.500 CB 1.199 O: 16 18.104 1.926 0.454 0.856 0.933 0.733 CB 1.319 16 residues pruned to eliminate duplicates P: 11 15.224 1.936 0.339 0.843 1.000 0.700 CB 1.383 Q: 8 3.119 1.805 -0.034 0.273 0.714 0.286 CB 1.225 R: 13 17.643 2.003 0.625 0.892 0.917 0.833 CB 1.226 13 residues pruned to eliminate duplicates S: 8 11.122 1.818 0.480 0.819 0.857 0.714 CB 1.381 T: 16 17.102 1.918 0.743 0.812 0.933 0.733 CB 1.078 16 residues pruned to eliminate duplicates U: 17 17.824 1.936 0.336 0.923 1.000 1.000 CB 1.211 17 residues pruned to eliminate duplicates V: 6 7.992 1.661 0.784 0.798 0.800 0.600 O 1.162 W: 14 10.473 1.797 0.701 0.436 0.846 0.538 N 1.199 X: 11 9.680 1.765 0.061 0.799 1.000 0.900 CB 1.258 Y: 11 20.743 1.959 0.553 0.923 1.000 0.800 N 1.515 11 residues pruned to eliminate duplicates Z: 6 10.795 1.908 0.259 0.816 1.000 0.600 CB 1.527 Z: 6 3.118 1.686 0.574 0.298 0.600 0.400 CB 1.097 Z: 11 14.183 1.846 0.710 0.885 1.000 0.800 CB 1.026 11 residues pruned to eliminate duplicates Z: 15 15.402 1.968 0.559 0.808 0.857 0.643 CB 1.197 12 residues pruned to eliminate duplicates Z: 15 15.077 1.890 0.743 0.820 0.929 0.643 CB 0.998 15 residues pruned to eliminate duplicates Z: 10 7.823 1.936 0.187 0.391 0.778 0.556 CB 1.638 5 residues pruned to eliminate duplicates Z: 9 5.728 1.528 0.992 0.296 0.875 0.375 CB 0.955 Z: 12 14.316 1.799 0.735 0.796 1.000 0.818 CB 1.067 Z: 8 9.103 1.991 0.188 0.515 1.000 0.571 CB 1.434 Z: 16 22.001 1.916 0.608 0.912 1.000 0.600 CB 1.306 16 residues pruned to eliminate duplicates Z: 11 18.806 2.089 0.246 0.934 1.000 0.900 CB 1.594 11 residues pruned to eliminate duplicates Z: 7 9.737 2.037 0.244 0.812 0.833 0.667 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 4.893 1.590 0.426 0.657 0.800 0.600 CA 1.042 Z: 6 3.415 1.190 0.983 0.679 0.800 0.400 CB 0.686 Z: 7 5.890 1.863 0.166 0.844 1.000 0.833 CB 0.824 7 residues pruned to eliminate duplicates Z: 11 11.613 1.956 0.196 0.881 1.000 0.900 CB 1.137 11 residues pruned to eliminate duplicates Z: 13 16.271 1.999 0.299 0.909 1.000 0.833 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 4.096 1.734 0.145 0.437 0.667 0.500 CB 1.348 5 residues pruned to eliminate duplicates Z: 6 5.676 1.333 0.459 0.832 1.000 0.800 CB 0.980 Z: 14 18.391 1.837 0.583 0.903 1.000 0.846 CB 1.250 14 residues pruned to eliminate duplicates Z: 6 6.929 1.877 0.122 0.573 1.000 0.800 CB 1.372 Z: 10 4.905 1.780 0.500 0.249 0.667 0.556 CB 1.226 Z: 18 21.152 1.823 0.712 0.861 0.941 0.824 CB 1.284 16 residues pruned to eliminate duplicates Z: 12 16.257 1.854 0.441 0.863 1.000 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 12 16.765 2.014 0.399 0.890 1.000 0.909 CB 1.291 12 residues pruned to eliminate duplicates Z: 7 11.037 2.015 0.898 0.877 1.000 1.000 CB 0.855 Z: 9 10.050 1.801 0.362 0.839 1.000 0.750 CB 1.082 Z: 7 7.934 1.999 0.386 0.824 1.000 0.833 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 13.012 1.879 0.704 0.840 1.000 1.000 N 1.356 6 residues pruned to eliminate duplicates Z: 8 7.592 1.735 0.022 0.737 1.000 1.000 CB 1.308 4 residues pruned to eliminate duplicates Z: 14 23.781 2.014 0.601 0.882 1.000 0.846 CB 1.480 14 residues pruned to eliminate duplicates Z: 13 17.168 1.740 0.695 0.943 1.000 0.833 CB 1.164 13 residues pruned to eliminate duplicates Z: 9 9.262 1.836 0.148 0.820 0.875 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 17 18.630 1.934 0.319 0.838 1.000 0.688 CB 1.364 17 residues pruned to eliminate duplicates Z: 12 6.481 1.628 0.316 0.259 1.000 0.545 N 1.202 Z: 6 6.794 1.782 0.058 0.706 1.000 0.600 CB 1.336 6 residues pruned to eliminate duplicates Z: 9 10.013 1.601 0.573 0.717 1.000 0.750 CB 1.155 Z: 10 10.778 1.641 0.326 0.886 1.000 0.889 CB 1.191 8 residues pruned to eliminate duplicates Z: 12 5.827 1.682 0.387 0.820 0.909 0.727 CB 0.627 Z: 7 8.532 1.794 0.111 0.745 1.000 0.333 CB 1.404 9 residues pruned to eliminate duplicates Z: 13 21.360 1.954 0.526 0.923 1.000 0.917 CB 1.453 12 residues pruned to eliminate duplicates Z: 14 7.498 1.804 0.715 0.346 0.923 0.538 CB 0.861 Z: 9 2.636 1.635 1.081 0.284 0.625 0.375 CB 0.560 Z: 10 19.023 2.003 0.414 0.880 1.000 0.889 N 1.622 10 residues pruned to eliminate duplicates Z: 16 7.825 1.681 0.482 0.353 0.933 0.333 CB 1.018 18 residues pruned to eliminate duplicates Z: 6 3.802 1.498 0.616 0.428 0.800 0.400 CB 0.946 Z: 13 4.796 1.571 0.566 0.285 0.750 0.500 CB 0.956 Z: 9 4.256 1.374 0.621 0.594 0.625 0.500 CB 0.988 8 residues pruned to eliminate duplicates Z: 15 9.685 1.903 0.400 0.636 0.857 0.857 CB 0.999 8 residues pruned to eliminate duplicates Z: 12 19.058 1.998 0.644 0.878 0.909 0.818 CB 1.396 12 residues pruned to eliminate duplicates Z: 12 20.737 1.914 0.733 0.911 1.000 0.818 N 1.336 6 residues pruned to eliminate duplicates Z: 7 3.780 1.815 0.886 0.521 0.667 0.667 CB 0.662 7 residues pruned to eliminate duplicates Z: 7 2.057 1.647 0.129 0.720 0.833 0.667 CB 0.444 Z: 10 12.434 1.821 0.645 0.882 1.000 1.000 CB 1.001 10 residues pruned to eliminate duplicates Z: 13 14.223 1.922 0.275 0.898 1.000 0.917 CB 1.199 13 residues pruned to eliminate duplicates Z: 11 9.403 1.862 0.393 0.383 1.000 0.600 N 1.299 11 residues pruned to eliminate duplicates Z: 6 7.293 1.927 0.132 0.812 0.800 0.800 CB 1.425 6 residues pruned to eliminate duplicates Z: 13 24.064 1.943 1.073 0.899 1.000 0.833 CB 1.232 15 residues pruned to eliminate duplicates Z: 8 8.857 1.788 0.518 0.817 0.857 0.857 CB 1.093 Z: 13 6.367 1.581 0.355 0.457 0.750 0.333 N 1.196 Z: 10 7.296 1.532 0.481 0.676 0.889 0.778 CB 1.025 Z: 12 12.138 1.732 0.591 0.861 1.000 0.545 CB 0.975 10 residues pruned to eliminate duplicates Z: 11 9.284 1.728 0.266 0.822 0.900 0.800 CB 1.128 10 residues pruned to eliminate duplicates Z: 7 3.492 1.541 0.266 0.439 0.833 0.500 N 0.934 Z: 6 3.086 1.546 0.193 0.311 0.800 0.600 N 1.154 Z: 6 10.054 1.889 0.861 0.884 1.000 0.600 CB 0.924 6 residues pruned to eliminate duplicates Z: 15 16.382 1.964 0.371 0.884 0.929 0.857 CB 1.265 13 residues pruned to eliminate duplicates Z: 7 4.582 1.735 0.243 0.765 1.000 0.667 CB 0.685 Z: 7 9.280 1.873 0.358 0.853 1.000 1.000 CB 1.101 7 residues pruned to eliminate duplicates Z: 15 16.141 2.060 0.346 0.780 0.929 0.643 CB 1.309 15 residues pruned to eliminate duplicates Z: 9 4.392 1.809 0.113 0.289 0.750 0.250 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 11.944 1.767 0.897 0.759 0.875 0.750 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 6.708 1.757 0.562 0.679 0.833 0.500 N 1.016 5 residues pruned to eliminate duplicates Z: 10 8.371 1.692 0.578 0.836 0.889 0.778 CB 0.880 10 residues pruned to eliminate duplicates Z: 14 10.157 1.767 0.142 0.823 0.846 0.538 O 1.246 14 residues pruned to eliminate duplicates Z: 12 4.604 1.817 0.319 0.296 0.727 0.364 CB 1.000 Z: 11 15.345 1.910 0.442 0.913 1.000 0.900 CB 1.247 11 residues pruned to eliminate duplicates Z: 8 8.742 1.586 0.890 0.515 0.857 0.429 N 1.267 Z: 13 10.015 1.635 0.205 0.620 1.000 0.833 CB 1.310 10 residues pruned to eliminate duplicates Z: 8 4.772 1.598 0.092 0.601 0.857 0.714 N 1.095 Z: 13 5.585 1.659 0.246 0.486 0.667 0.500 N 1.187 17 residues pruned to eliminate duplicates Z: 6 4.211 1.667 0.930 0.318 0.600 0.600 N 1.192 Z: 15 5.506 1.766 0.132 0.410 0.714 0.429 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 3.860 1.428 0.476 0.408 1.000 0.400 O 0.901 7 1.934 1.550 0.193 0.310 0.667 0.167 N 0.791 ? Z: 9 10.140 1.746 0.538 0.502 1.000 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 3.423 1.587 0.218 0.601 0.714 0.429 N 0.851 8 residues pruned to eliminate duplicates Z: 8 4.976 1.565 0.733 0.209 0.857 0.571 C 1.142 Z: 16 16.763 1.877 0.429 0.825 0.933 0.800 CB 1.305 16 residues pruned to eliminate duplicates Z: 8 10.946 1.716 0.443 0.847 1.000 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 9 2.514 1.317 0.128 0.277 0.750 0.250 CB 1.027 Z: 10 12.052 1.662 0.788 0.685 0.889 0.556 CB 1.284 10 residues pruned to eliminate duplicates Z: 15 13.972 1.902 0.337 0.883 1.000 0.786 CB 1.062 15 residues pruned to eliminate duplicates Z: 10 6.416 1.727 0.207 0.507 0.778 0.444 N 1.310 Z: 10 23.897 2.157 0.879 0.752 1.000 0.667 CB 1.570 10 residues pruned to eliminate duplicates Z: 14 9.584 1.761 0.242 0.802 0.846 0.769 CB 1.104 15 residues pruned to eliminate duplicates Z: 6 2.691 1.093 0.680 0.440 1.000 0.400 CB 0.697 Z: 6 4.820 1.588 0.870 0.642 1.000 0.400 CB 0.635 Z: 6 4.659 1.945 0.235 0.640 0.800 0.600 CB 0.951 Z: 8 2.958 1.531 0.101 0.243 0.714 0.286 CB 1.251 Z: 13 9.668 1.918 0.398 0.547 1.000 0.667 CB 0.994 13 residues pruned to eliminate duplicates Z: 6 8.591 1.774 0.676 0.420 1.000 0.400 CB 1.405 6 1.335 1.430 0.572 0.510 0.800 0.400 CB 0.329 ? Z: 10 5.157 1.848 0.453 0.325 0.778 0.333 CB 0.997 Z: 10 6.729 1.448 0.398 0.809 0.778 0.778 O 1.089 Z: 9 14.639 1.931 0.807 0.780 1.000 0.750 CB 1.159 8 residues pruned to eliminate duplicates Z: 8 3.382 1.396 1.315 0.214 0.714 0.571 N 0.776 Z: 8 4.929 1.691 0.812 0.210 0.714 0.714 CB 1.199 Z: 6 6.768 1.631 0.399 0.757 1.000 1.000 CB 1.056 6 residues pruned to eliminate duplicates Z: 11 3.196 1.729 0.531 0.307 0.700 0.300 CB 0.676 11 residues pruned to eliminate duplicates Z: 10 6.382 1.753 0.487 0.355 0.889 0.556 CB 1.074 Z: 10 3.410 1.656 0.070 0.336 0.889 0.333 CB 0.863 Z: 6 2.208 1.223 0.392 0.629 0.800 0.800 N 0.643 Z: 14 5.655 1.732 0.287 0.272 0.769 0.462 CB 1.186 16 residues pruned to eliminate duplicates Z: 11 4.945 1.565 -0.002 0.533 0.800 0.500 CB 1.211 Z: 7 3.314 1.633 0.114 0.734 0.833 0.667 O 0.723 7 residues pruned to eliminate duplicates Z: 9 11.926 1.843 0.552 0.841 0.875 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 13 10.163 1.796 0.424 0.527 0.917 0.500 CB 1.219 16 residues pruned to eliminate duplicates Z: 7 2.588 1.397 0.473 0.245 0.667 0.500 CB 1.034 Z: 6 2.141 1.117 0.658 0.400 0.800 0.600 C 0.718 Z: 6 2.938 1.724 0.025 0.414 0.600 0.600 CB 1.356 Z: 15 7.164 1.668 0.110 0.428 0.929 0.500 CB 1.200 Z: 6 2.499 1.718 0.206 0.286 0.800 0.600 CB 0.857 Z: 6 2.032 1.298 0.355 0.392 0.600 0.200 N 0.965 Z: 6 10.551 1.942 0.940 0.851 1.000 1.000 CB 0.927 7 residues pruned to eliminate duplicates Z: 11 3.452 1.513 0.403 0.367 0.700 0.700 CB 0.847 Z: 8 7.227 1.514 0.814 0.745 0.857 0.571 N 0.932 Z: 9 3.636 1.446 0.522 0.282 0.750 0.375 N 0.997 Z: 6 5.784 1.358 0.751 0.773 1.000 0.600 CB 0.855 Z: 12 4.666 1.552 0.641 0.347 0.818 0.364 CB 0.798 12 residues pruned to eliminate duplicates Z: 7 4.516 1.509 0.630 0.458 0.667 0.500 O 1.175 Z: 9 8.190 1.737 0.793 0.684 0.750 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 13 5.662 1.803 0.434 0.306 0.917 0.583 CB 0.856 13 residues pruned to eliminate duplicates Z: 8 3.025 1.485 0.391 0.275 0.714 0.429 CB 1.000 Z: 13 5.937 1.432 0.616 0.325 0.833 0.667 CB 1.077 Z: 9 9.228 1.574 0.759 0.469 1.000 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 8 2.190 1.458 0.652 0.149 0.714 0.286 N 0.742 8 residues pruned to eliminate duplicates Z: 8 3.582 1.761 0.132 0.542 0.714 0.714 CB 0.913 8 residues pruned to eliminate duplicates Z: 6 6.382 1.617 0.686 0.549 1.000 0.800 CB 0.997 6 1.174 1.271 0.072 0.293 0.600 0.400 CB 0.809 ? Z: 8 4.011 1.633 0.346 0.502 0.857 0.429 CB 0.803 Z: 12 5.345 1.685 0.361 0.313 0.909 0.545 CB 0.951 Z: 7 2.790 1.337 0.543 0.246 0.833 0.500 N 0.888 Using tripeptides from previous cycle as seeds Z: 9 6.349 1.784 0.568 0.413 0.750 0.625 N 1.172 Z: 6 3.448 1.198 0.530 0.430 1.000 0.400 CA 0.905 Z: 9 10.800 1.843 0.318 0.693 0.875 0.625 CB 1.506 9 residues pruned to eliminate duplicates Z: 8 10.702 1.846 0.668 0.780 0.857 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 8 8.286 1.909 0.209 0.667 0.857 0.857 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 8.567 1.839 0.310 0.685 0.857 0.714 CB 1.323 8 residues pruned to eliminate duplicates Z: 15 11.351 1.659 0.440 0.508 0.929 0.500 CB 1.356 15 residues pruned to eliminate duplicates Z: 9 14.086 1.908 0.529 0.803 0.875 0.750 CB 1.497 9 residues pruned to eliminate duplicates Z: 11 12.276 1.877 0.442 0.625 0.800 0.500 CB 1.594 11 residues pruned to eliminate duplicates Z: 9 14.907 1.868 0.439 0.838 1.000 0.875 O 1.465 9 residues pruned to eliminate duplicates Z: 11 10.674 1.650 0.473 0.638 0.900 0.700 O 1.356 11 residues pruned to eliminate duplicates Z: 12 6.817 1.536 0.468 0.590 0.818 0.818 O 1.021 12 residues pruned to eliminate duplicates Z: 7 7.421 1.967 0.183 0.599 0.833 0.500 O 1.421 7 residues pruned to eliminate duplicates Z: 10 12.718 1.833 0.512 0.679 0.889 0.778 O 1.459 10 residues pruned to eliminate duplicates Z: 8 4.934 1.634 0.319 0.559 0.714 0.571 O 1.143 8 residues pruned to eliminate duplicates Z: 7 7.147 1.993 0.255 0.584 0.833 0.667 O 1.292 7 residues pruned to eliminate duplicates 6 1.828 1.613 0.136 0.100 0.600 0.200 CB 1.239 ? Z: 19 15.923 1.926 0.358 0.765 0.944 0.778 CB 1.201 19 residues pruned to eliminate duplicates Z: 17 14.915 1.893 0.348 0.856 0.938 0.750 CB 1.150 17 residues pruned to eliminate duplicates Z: 16 16.437 2.050 0.189 0.850 0.933 0.800 CB 1.382 16 residues pruned to eliminate duplicates Z: 17 15.730 1.977 0.373 0.746 0.938 0.625 CB 1.240 17 residues pruned to eliminate duplicates Z: 16 19.501 2.068 0.453 0.743 0.933 0.533 CB 1.445 16 residues pruned to eliminate duplicates Z: 11 9.328 2.016 0.570 0.559 0.700 0.500 CB 1.257 11 residues pruned to eliminate duplicates Z: 18 21.009 2.001 0.544 0.810 0.941 0.765 CB 1.338 18 residues pruned to eliminate duplicates Z: 17 20.136 1.961 0.622 0.842 0.938 0.812 CB 1.258 17 residues pruned to eliminate duplicates Z: 22 13.720 1.794 0.607 0.620 0.857 0.524 CB 1.082 19 residues pruned to eliminate duplicates Z: 17 21.443 1.953 0.499 0.909 1.000 0.875 CB 1.300 17 residues pruned to eliminate duplicates Z: 18 18.993 1.987 0.732 0.787 0.824 0.529 CB 1.264 18 residues pruned to eliminate duplicates Z: 14 19.904 1.956 0.585 0.882 0.923 0.846 CB 1.396 14 residues pruned to eliminate duplicates Z: 16 18.648 1.990 0.676 0.819 0.933 0.733 CB 1.173 16 residues pruned to eliminate duplicates Z: 15 17.994 1.933 0.766 0.728 0.929 0.643 CB 1.236 15 residues pruned to eliminate duplicates Z: 17 19.968 1.953 0.627 0.839 0.875 0.562 CB 1.341 24 residues pruned to eliminate duplicates Z: 7 5.585 1.631 0.553 0.375 1.000 0.500 CA 1.029 8 residues pruned to eliminate duplicates Z: 14 15.627 1.933 0.508 0.635 1.000 1.000 CB 1.310 14 residues pruned to eliminate duplicates Z: 13 11.842 1.864 0.546 0.428 1.000 0.667 N 1.279 12 residues pruned to eliminate duplicates Z: 11 9.761 1.819 0.308 0.783 0.900 0.700 CB 1.124 11 residues pruned to eliminate duplicates Z: 16 11.399 1.916 0.268 0.590 0.867 0.533 CB 1.282 16 residues pruned to eliminate duplicates Z: 15 13.266 2.034 0.223 0.528 0.929 0.500 CB 1.493 15 residues pruned to eliminate duplicates Z: 17 15.975 1.916 0.366 0.586 0.938 0.625 CB 1.498 17 residues pruned to eliminate duplicates Z: 19 17.195 1.909 0.459 0.603 0.944 0.500 CB 1.396 16 residues pruned to eliminate duplicates Z: 11 12.894 1.871 0.405 0.781 0.900 0.600 N 1.346 11 residues pruned to eliminate duplicates Z: 16 15.161 1.986 0.465 0.539 0.933 0.667 CB 1.387 16 residues pruned to eliminate duplicates Z: 17 16.719 1.938 0.528 0.587 0.938 0.625 CB 1.385 17 residues pruned to eliminate duplicates Z: 18 16.645 1.893 0.453 0.632 0.941 0.647 CB 1.377 18 residues pruned to eliminate duplicates Z: 16 18.379 1.885 0.752 0.599 0.933 0.533 CB 1.401 17 residues pruned to eliminate duplicates Z: 8 5.520 1.734 0.102 0.527 1.000 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 9 8.076 1.886 0.415 0.382 0.875 0.500 CB 1.386 9 residues pruned to eliminate duplicates Z: 9 4.328 1.768 0.145 0.311 0.750 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 7.380 1.899 0.560 0.361 0.750 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 11 12.294 1.965 0.176 0.793 0.900 0.500 CB 1.445 15 residues pruned to eliminate duplicates Z: 17 12.166 1.830 0.124 0.793 0.938 0.562 CB 1.220 17 residues pruned to eliminate duplicates Z: 20 11.099 1.805 0.427 0.516 0.737 0.368 N 1.321 20 residues pruned to eliminate duplicates Z: 29 12.051 1.783 0.423 0.516 0.857 0.393 CB 1.030 23 residues pruned to eliminate duplicates Z: 12 13.206 1.935 0.271 0.827 1.000 0.727 CB 1.220 12 residues pruned to eliminate duplicates Z: 17 9.509 1.952 0.510 0.508 0.750 0.500 CB 1.067 18 residues pruned to eliminate duplicates Z: 10 7.004 1.971 0.079 0.808 0.778 0.667 CB 1.079 9 residues pruned to eliminate duplicates Z: 15 13.820 2.013 0.391 0.781 0.786 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 10 10.741 2.004 0.338 0.828 0.889 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 14 9.616 1.952 0.598 0.575 0.769 0.385 CB 1.033 14 residues pruned to eliminate duplicates Z: 11 8.714 1.957 0.333 0.733 0.800 0.400 N 1.071 10 residues pruned to eliminate duplicates Z: 16 16.244 1.959 0.450 0.724 0.867 0.600 CB 1.392 16 residues pruned to eliminate duplicates Z: 8 4.853 1.791 -0.060 0.581 1.000 0.714 CB 1.008 14 residues pruned to eliminate duplicates Z: 12 5.729 1.483 0.153 0.733 0.909 0.636 CB 0.902 12 residues pruned to eliminate duplicates Z: 11 6.116 1.657 0.315 0.465 0.900 0.400 CB 1.022 11 residues pruned to eliminate duplicates Z: 11 4.855 1.578 0.354 0.299 0.900 0.400 N 0.999 11 residues pruned to eliminate duplicates Z: 11 12.371 1.948 0.317 0.610 1.000 0.700 CB 1.374 11 residues pruned to eliminate duplicates Z: 7 6.651 1.774 0.134 0.849 1.000 0.833 CB 1.000 5 residues pruned to eliminate duplicates Z: 6 5.818 1.836 0.014 0.817 1.000 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 12 5.916 1.780 0.410 0.426 0.727 0.545 N 1.055 12 residues pruned to eliminate duplicates Z: 10 9.341 1.905 0.442 0.499 0.889 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 7 7.137 1.724 0.365 0.530 1.000 0.667 N 1.202 7 residues pruned to eliminate duplicates Z: 12 8.000 1.693 0.431 0.508 0.909 0.455 CB 1.087 10 residues pruned to eliminate duplicates Z: 12 10.236 1.720 0.124 0.920 1.000 1.000 CB 1.124 9 residues pruned to eliminate duplicates Z: 18 10.376 1.479 0.552 0.799 0.941 0.765 CB 0.897 12 residues pruned to eliminate duplicates Z: 11 14.967 1.681 0.401 0.849 1.000 0.900 CB 1.489 18 residues pruned to eliminate duplicates Z: 8 11.425 1.800 0.623 0.842 0.857 0.857 CB 1.285 8 residues pruned to eliminate duplicates Z: 9 7.861 1.835 0.212 0.773 0.875 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 11 12.231 1.683 0.541 0.839 0.900 0.500 N 1.237 11 residues pruned to eliminate duplicates Z: 17 8.026 1.591 0.593 0.637 0.875 0.562 CB 0.796 17 residues pruned to eliminate duplicates Z: 12 11.304 1.679 0.735 0.671 1.000 0.636 CB 0.999 9 residues pruned to eliminate duplicates Z: 11 9.517 1.692 0.584 0.895 1.000 0.500 CB 0.805 11 residues pruned to eliminate duplicates Z: 11 11.279 1.738 0.611 0.909 1.000 0.900 CB 0.904 11 residues pruned to eliminate duplicates Z: 12 11.074 1.736 0.431 0.887 1.000 0.818 CB 0.969 12 residues pruned to eliminate duplicates Z: 12 11.532 1.766 0.493 0.875 1.000 0.636 CB 0.959 12 residues pruned to eliminate duplicates Z: 6 2.298 1.390 0.363 0.294 0.800 0.400 O 0.855 3 residues pruned to eliminate duplicates Z: 10 4.612 1.588 0.240 0.605 0.889 0.556 CB 0.795 10 residues pruned to eliminate duplicates Z: 9 9.052 1.744 0.376 0.490 1.000 0.750 CB 1.347 9 residues pruned to eliminate duplicates Z: 14 6.555 1.735 0.191 0.581 0.923 0.462 CB 0.881 16 residues pruned to eliminate duplicates Z: 7 3.431 1.365 0.309 0.565 0.833 0.333 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 5.802 1.666 0.511 0.666 0.833 0.000 CB 0.968 7 residues pruned to eliminate duplicates Z: 10 4.687 1.974 0.126 0.483 0.889 0.778 CB 0.805 10 residues pruned to eliminate duplicates Z: 12 3.754 1.795 0.316 0.224 0.545 0.364 CB 1.214 Z: 9 4.926 2.039 0.460 0.407 0.875 0.500 CB 0.737 15 residues pruned to eliminate duplicates Z: 6 5.224 1.552 0.260 0.432 1.000 0.600 O 1.281 6 residues pruned to eliminate duplicates Z: 6 2.859 1.328 -0.065 0.454 1.000 0.800 O 1.079 5 residues pruned to eliminate duplicates Z: 13 23.412 1.968 0.700 0.921 1.000 1.000 CB 1.422 13 residues pruned to eliminate duplicates Z: 9 16.960 1.907 0.973 0.839 0.875 0.750 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 19.614 2.067 0.643 0.901 0.889 0.556 CB 1.546 10 residues pruned to eliminate duplicates Z: 10 18.659 2.062 0.693 0.878 0.889 0.444 CB 1.454 10 residues pruned to eliminate duplicates Z: 16 19.973 1.879 0.716 0.842 0.933 0.867 CB 1.277 16 residues pruned to eliminate duplicates Z: 13 14.051 1.868 0.749 0.683 0.833 0.750 CB 1.260 13 residues pruned to eliminate duplicates Z: 14 17.135 1.929 0.625 0.767 0.923 0.615 N 1.296 14 residues pruned to eliminate duplicates Z: 15 19.650 1.943 0.839 0.775 0.929 0.786 CB 1.241 14 residues pruned to eliminate duplicates Z: 15 18.820 1.871 0.816 0.848 0.857 0.500 CB 1.281 15 residues pruned to eliminate duplicates Z: 17 17.444 1.788 0.772 0.773 0.938 0.500 CB 1.153 17 residues pruned to eliminate duplicates Z: 17 14.225 1.791 0.755 0.679 0.875 0.688 CB 1.097 17 residues pruned to eliminate duplicates Z: 16 16.990 1.851 0.778 0.722 0.933 0.733 CB 1.168 15 residues pruned to eliminate duplicates Z: 8 8.151 1.652 0.301 0.769 1.000 0.571 O 1.129 Z: 9 14.921 1.680 1.035 0.776 1.000 1.000 O 1.209 7 residues pruned to eliminate duplicates Z: 8 10.654 1.806 0.883 0.786 0.714 0.714 N 1.290 8 residues pruned to eliminate duplicates Z: 10 8.869 1.794 0.479 0.460 0.889 0.444 CB 1.305 10 residues pruned to eliminate duplicates Z: 9 8.372 1.736 0.598 0.492 0.875 0.750 O 1.230 9 residues pruned to eliminate duplicates Z: 8 9.798 1.673 0.597 0.578 1.000 0.714 N 1.285 8 residues pruned to eliminate duplicates Z: 13 11.410 1.815 0.470 0.745 0.917 0.833 CB 1.082 13 residues pruned to eliminate duplicates Z: 9 8.286 1.673 0.483 0.543 0.875 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 11 10.354 1.876 0.594 0.701 0.800 0.600 CB 1.139 11 residues pruned to eliminate duplicates Z: 10 13.925 1.871 0.848 0.794 0.889 0.444 CB 1.167 10 residues pruned to eliminate duplicates Z: 11 13.242 1.851 0.455 0.849 1.000 0.900 CB 1.152 11 residues pruned to eliminate duplicates Z: 11 13.223 1.894 0.586 0.736 0.900 0.700 CB 1.251 11 residues pruned to eliminate duplicates Z: 12 14.417 1.882 0.494 0.797 0.909 0.818 CB 1.310 12 residues pruned to eliminate duplicates Z: 12 19.605 1.880 0.722 0.914 1.000 0.909 CB 1.291 12 residues pruned to eliminate duplicates Z: 12 16.313 1.844 0.679 0.909 1.000 1.000 CB 1.128 12 residues pruned to eliminate duplicates Z: 12 16.604 1.870 0.641 0.838 1.000 0.909 CB 1.220 12 residues pruned to eliminate duplicates Z: 11 19.408 2.003 0.558 0.817 1.000 0.900 CB 1.493 11 residues pruned to eliminate duplicates Z: 8 8.670 1.771 0.778 0.477 1.000 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 12 11.989 2.068 0.457 0.483 1.000 0.818 CB 1.220 22 residues pruned to eliminate duplicates Z: 14 12.498 1.998 0.521 0.542 0.846 0.615 CB 1.294 14 residues pruned to eliminate duplicates Z: 16 15.581 1.938 0.504 0.583 0.867 0.667 N 1.470 16 residues pruned to eliminate duplicates Z: 16 16.876 1.944 0.526 0.535 1.000 0.733 N 1.420 16 residues pruned to eliminate duplicates Z: 14 14.678 2.035 0.532 0.531 0.923 0.615 CB 1.373 14 residues pruned to eliminate duplicates Z: 15 19.100 2.068 0.556 0.617 0.929 0.857 CB 1.530 15 residues pruned to eliminate duplicates Z: 14 17.766 1.882 0.674 0.845 0.923 0.769 CB 1.259 14 residues pruned to eliminate duplicates Z: 17 15.326 1.936 0.582 0.609 0.875 0.688 CB 1.290 17 residues pruned to eliminate duplicates Z: 10 12.947 1.961 0.728 0.743 0.778 0.667 N 1.318 10 residues pruned to eliminate duplicates Z: 20 17.410 1.967 0.454 0.663 0.895 0.632 CB 1.343 20 residues pruned to eliminate duplicates Z: 15 19.667 1.835 0.573 0.846 1.000 0.857 CB 1.354 15 residues pruned to eliminate duplicates Z: 13 15.035 1.783 0.716 0.848 0.833 0.500 N 1.262 13 residues pruned to eliminate duplicates Z: 13 23.168 1.956 0.826 0.855 0.917 0.833 CB 1.507 13 residues pruned to eliminate duplicates Z: 9 17.545 1.856 1.132 0.824 0.875 0.625 CB 1.353 9 residues pruned to eliminate duplicates Z: 9 11.646 1.699 1.178 0.837 0.875 0.625 CB 0.952 8 residues pruned to eliminate duplicates Z: 7 4.157 1.698 0.004 0.325 1.000 0.167 O 1.207 Z: 6 5.755 1.572 0.837 0.591 1.000 0.200 N 0.817 6 residues pruned to eliminate duplicates Z: 20 12.891 1.829 0.747 0.389 0.947 0.263 CB 1.099 21 residues pruned to eliminate duplicates Z: 16 16.004 1.821 0.723 0.714 0.867 0.533 CB 1.252 16 residues pruned to eliminate duplicates Z: 23 12.034 1.908 0.507 0.332 0.909 0.318 CB 1.179 23 residues pruned to eliminate duplicates Z: 27 12.900 1.917 0.601 0.432 0.923 0.385 CB 0.958 27 residues pruned to eliminate duplicates Z: 24 14.473 1.957 0.405 0.553 0.957 0.435 CB 1.090 24 residues pruned to eliminate duplicates Z: 19 9.227 1.855 0.246 0.401 0.889 0.389 CB 1.175 19 residues pruned to eliminate duplicates Z: 17 14.943 2.049 0.584 0.578 0.875 0.500 CB 1.219 17 residues pruned to eliminate duplicates Z: 9 8.815 2.095 0.295 0.644 1.000 0.375 CB 1.004 9 residues pruned to eliminate duplicates Z: 31 19.254 2.005 0.546 0.544 0.933 0.600 CB 1.164 31 residues pruned to eliminate duplicates Z: 32 17.076 1.972 0.502 0.528 0.839 0.516 CB 1.202 32 residues pruned to eliminate duplicates Z: 17 14.152 2.040 0.397 0.653 0.875 0.375 CB 1.230 17 residues pruned to eliminate duplicates Z: 27 18.409 2.004 0.523 0.537 0.923 0.500 CB 1.237 27 residues pruned to eliminate duplicates Z: 21 19.301 1.959 0.562 0.553 0.950 0.450 CB 1.410 21 residues pruned to eliminate duplicates Z: 8 6.288 2.001 0.347 0.399 0.714 0.286 N 1.373 8 residues pruned to eliminate duplicates Z: 11 13.332 2.096 0.555 0.588 0.800 0.300 N 1.486 11 residues pruned to eliminate duplicates Z: 18 12.317 2.038 0.556 0.430 0.765 0.176 N 1.325 18 residues pruned to eliminate duplicates Z: 15 12.282 1.875 0.586 0.398 0.929 0.429 N 1.324 7 1.995 1.575 0.285 0.383 0.667 0.333 CB 0.683 ? Z: 7 8.976 1.709 0.587 0.523 1.000 0.833 N 1.320 Z: 6 4.160 1.554 0.573 0.374 0.800 0.400 CB 1.088 13 residues pruned to eliminate duplicates Z: 6 4.243 1.531 0.354 0.384 0.800 0.200 CB 1.294 6 residues pruned to eliminate duplicates Z: 7 8.381 1.830 0.274 0.448 1.000 0.500 N 1.549 11 residues pruned to eliminate duplicates Z: 15 16.379 1.750 0.397 0.779 1.000 0.857 CB 1.400 14 residues pruned to eliminate duplicates Z: 7 11.216 1.743 0.705 0.780 1.000 0.500 N 1.204 6 residues pruned to eliminate duplicates Z: 13 18.774 1.871 0.482 0.909 0.917 0.833 O 1.513 13 residues pruned to eliminate duplicates Z: 8 9.677 1.636 0.554 0.637 1.000 0.429 O 1.265 8 residues pruned to eliminate duplicates Z: 16 12.662 1.749 0.509 0.518 0.933 0.467 N 1.303 19 residues pruned to eliminate duplicates Z: 8 11.582 1.661 0.913 0.779 1.000 0.714 O 1.077 8 residues pruned to eliminate duplicates Z: 17 23.106 1.872 0.759 0.660 1.000 0.688 CB 1.513 17 residues pruned to eliminate duplicates Z: 24 15.445 1.697 0.498 0.513 0.913 0.565 CB 1.369 24 residues pruned to eliminate duplicates Z: 19 15.469 1.837 0.476 0.542 0.889 0.611 N 1.452 19 residues pruned to eliminate duplicates Z: 17 10.744 1.731 0.685 0.581 0.688 0.375 N 1.240 17 residues pruned to eliminate duplicates Z: 10 8.311 1.688 0.826 0.474 0.889 0.444 CB 1.039 10 residues pruned to eliminate duplicates Z: 8 6.988 1.639 0.541 0.612 0.857 0.714 CB 1.097 7 residues pruned to eliminate duplicates Z: 15 17.382 1.734 0.639 0.877 0.929 0.714 CB 1.278 12 residues pruned to eliminate duplicates Z: 12 16.281 1.844 0.469 0.891 0.909 0.818 CB 1.433 12 residues pruned to eliminate duplicates Z: 14 11.651 1.747 0.435 0.648 0.846 0.538 N 1.327 14 residues pruned to eliminate duplicates Z: 10 15.284 1.931 0.554 0.842 1.000 0.667 CB 1.264 10 residues pruned to eliminate duplicates Z: 16 13.834 1.784 0.501 0.745 1.000 0.733 CB 1.071 16 residues pruned to eliminate duplicates Z: 16 12.890 1.823 0.596 0.686 0.933 0.400 CB 1.033 16 residues pruned to eliminate duplicates Z: 8 9.427 1.868 0.634 0.692 0.857 0.714 CB 1.142 8 residues pruned to eliminate duplicates Z: 18 10.654 1.821 0.487 0.620 0.824 0.588 CB 1.034 18 residues pruned to eliminate duplicates Z: 16 12.778 1.809 0.606 0.672 0.867 0.533 N 1.118 16 residues pruned to eliminate duplicates Z: 11 11.795 1.960 0.503 0.716 0.700 0.300 CB 1.488 11 residues pruned to eliminate duplicates Z: 19 11.045 1.825 0.440 0.391 0.833 0.222 CB 1.336 31 residues pruned to eliminate duplicates Z: 13 7.238 1.517 0.571 0.623 0.833 0.333 CB 0.937 13 residues pruned to eliminate duplicates Z: 10 9.572 1.953 0.452 0.409 0.889 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 8 7.640 1.840 0.242 0.343 1.000 0.857 O 1.499 8 residues pruned to eliminate duplicates Z: 11 6.568 1.714 0.443 0.331 0.900 0.500 CB 1.123 11 residues pruned to eliminate duplicates Z: 15 6.118 1.769 0.458 0.321 0.643 0.429 N 1.201 13 residues pruned to eliminate duplicates Z: 6 4.296 1.332 0.639 0.389 1.000 0.400 CA 0.990 6 residues pruned to eliminate duplicates Z: 16 6.599 1.748 0.374 0.327 0.800 0.467 CB 1.072 16 residues pruned to eliminate duplicates 6 1.608 1.535 0.130 0.415 0.600 0.400 N 0.755 ? Z: 10 6.367 1.486 0.265 0.536 0.889 0.778 N 1.226 Z: 11 7.006 1.404 0.642 0.685 0.800 0.700 O 1.014 18 residues pruned to eliminate duplicates Z: 12 15.500 1.726 1.044 0.814 1.000 0.545 CB 1.008 24 residues pruned to eliminate duplicates Z: 9 5.595 1.670 0.867 0.775 0.750 0.500 CB 0.663 8 residues pruned to eliminate duplicates Z: 12 6.520 1.629 0.513 0.810 0.727 0.273 CB 0.838 12 residues pruned to eliminate duplicates Z: 7 4.857 1.806 0.562 0.488 0.667 0.333 CB 1.067 7 residues pruned to eliminate duplicates Z: 9 9.538 1.810 0.879 0.591 0.750 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 13 8.379 1.670 0.550 0.533 0.833 0.500 CB 1.085 13 residues pruned to eliminate duplicates Z: 12 5.777 1.703 0.489 0.413 0.727 0.545 CB 1.034 12 residues pruned to eliminate duplicates Z: 10 8.595 1.716 0.987 0.462 0.778 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 16 8.754 1.768 1.025 0.406 0.667 0.533 CB 1.044 8 residues pruned to eliminate duplicates Z: 7 4.519 1.015 1.228 0.690 0.833 0.667 N 0.823 7 residues pruned to eliminate duplicates Z: 7 6.711 1.831 0.543 0.536 0.833 0.667 N 1.123 7 residues pruned to eliminate duplicates Z: 12 7.217 1.819 0.632 0.452 0.727 0.364 N 1.058 12 residues pruned to eliminate duplicates Z: 7 4.460 1.770 0.864 0.236 0.833 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 8 5.293 1.845 0.421 0.432 0.714 0.429 CB 1.146 7 residues pruned to eliminate duplicates Z: 11 15.851 2.141 0.174 0.910 1.000 1.000 CB 1.414 11 residues pruned to eliminate duplicates Z: 16 20.290 2.022 0.680 0.662 0.933 0.467 CB 1.422 16 residues pruned to eliminate duplicates Z: 15 17.594 2.039 0.599 0.774 0.929 0.714 CB 1.220 15 residues pruned to eliminate duplicates Z: 15 13.856 2.016 0.486 0.716 0.857 0.714 CB 1.186 15 residues pruned to eliminate duplicates Z: 14 26.320 2.055 0.664 0.782 1.000 0.769 CB 1.665 16 residues pruned to eliminate duplicates Z: 13 22.307 2.076 0.658 0.889 1.000 0.750 CB 1.347 13 residues pruned to eliminate duplicates Z: 11 21.058 2.141 0.698 0.890 1.000 0.800 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 14.412 2.057 0.646 0.691 0.778 0.667 CB 1.533 10 residues pruned to eliminate duplicates Z: 14 15.396 1.914 0.672 0.599 0.846 0.615 N 1.434 11 residues pruned to eliminate duplicates Z: 15 17.248 1.976 0.578 0.856 0.857 0.643 CB 1.272 15 residues pruned to eliminate duplicates Z: 10 12.464 2.181 0.147 0.766 0.889 0.667 CB 1.475 10 residues pruned to eliminate duplicates Z: 18 11.128 1.847 0.550 0.578 0.882 0.588 CB 0.991 18 residues pruned to eliminate duplicates Z: 22 11.904 1.875 0.567 0.536 0.810 0.619 CB 1.054 34 residues pruned to eliminate duplicates Z: 9 8.068 1.644 0.414 0.496 0.875 0.500 O 1.409 7 residues pruned to eliminate duplicates Z: 18 9.544 1.812 0.133 0.775 0.941 0.706 CB 0.940 18 residues pruned to eliminate duplicates Z: 13 7.171 1.875 0.331 0.485 0.833 0.583 CB 1.011 13 residues pruned to eliminate duplicates Z: 11 4.785 1.905 -0.008 0.557 0.800 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 17 12.360 1.885 0.496 0.696 0.938 0.688 CB 0.977 17 residues pruned to eliminate duplicates Z: 9 6.069 1.949 0.172 0.545 0.875 0.625 CB 1.028 9 residues pruned to eliminate duplicates Z: 13 6.426 1.759 0.294 0.761 0.917 0.917 CB 0.705 13 residues pruned to eliminate duplicates Z: 16 15.081 1.925 0.511 0.767 1.000 0.800 CB 1.057 16 residues pruned to eliminate duplicates Z: 15 18.799 1.826 0.851 0.804 0.929 0.714 CB 1.228 13 residues pruned to eliminate duplicates Z: 10 14.847 2.002 0.487 0.803 1.000 0.778 CB 1.276 10 residues pruned to eliminate duplicates Z: 12 15.784 2.008 0.691 0.865 0.909 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 14 12.977 1.857 0.543 0.803 0.846 0.538 CB 1.139 14 residues pruned to eliminate duplicates Z: 18 10.031 1.729 0.502 0.630 0.882 0.471 CB 0.940 18 residues pruned to eliminate duplicates Z: 16 10.425 1.765 0.602 0.620 0.800 0.667 CB 1.063 16 residues pruned to eliminate duplicates Z: 13 10.115 1.811 0.555 0.753 0.750 0.500 CB 1.103 13 residues pruned to eliminate duplicates Z: 16 11.753 1.765 0.661 0.707 0.800 0.533 CB 1.072 16 residues pruned to eliminate duplicates Z: 14 9.450 1.773 0.882 0.547 0.692 0.308 CB 1.083 14 residues pruned to eliminate duplicates Z: 15 6.623 1.774 0.554 0.414 0.643 0.357 CB 1.093 15 residues pruned to eliminate duplicates Z: 20 7.272 1.668 0.282 0.356 0.842 0.421 CB 1.082 10 residues pruned to eliminate duplicates Z: 8 9.994 1.655 0.371 0.882 1.000 0.571 N 1.205 8 residues pruned to eliminate duplicates Z: 11 8.540 1.783 0.288 0.518 1.000 0.700 CB 1.155 13 residues pruned to eliminate duplicates Z: 7 9.931 1.764 0.477 0.801 1.000 0.500 N 1.196 8 residues pruned to eliminate duplicates Z: 8 10.950 1.718 0.608 0.752 0.857 0.714 CB 1.397 7 residues pruned to eliminate duplicates Z: 8 14.203 1.867 0.721 0.726 1.000 0.857 CB 1.362 8 residues pruned to eliminate duplicates Z: 13 10.815 1.855 0.393 0.548 0.833 0.750 CB 1.382 25 residues pruned to eliminate duplicates Z: 6 5.833 1.461 0.612 0.456 1.000 0.600 N 1.159 6 residues pruned to eliminate duplicates Z: 16 4.816 1.522 0.471 0.207 0.800 0.267 N 0.982 8 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 9 D: 9 E: 19 F: 18 G: 16 H: 16 I: 14 J: 13 K: 16 L: 10 M: 13 N: 21 O: 29 P: 9 Q: 19 R: 33 S: 12 T: 7 U: 23 V: 20 W: 13 X: 12 CC for partial structure against native data = 23.27 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.578, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.728 for dens.mod. cycle 4 = 0.300, Contrast = 0.800, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.803, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2937 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 12.755 1.920 0.213 0.845 1.000 0.733 CB 1.052 B: 9 14.602 2.076 0.576 0.874 1.000 1.000 CB 1.148 C: 10 3.690 1.913 0.115 0.469 0.889 0.556 CB 0.669 D: 12 12.478 1.686 0.555 0.817 0.909 0.636 CB 1.198 E: 15 7.463 1.738 0.590 0.361 0.786 0.214 CB 1.066 F: 11 6.248 1.896 0.117 0.498 0.900 0.500 CB 1.038 G: 11 15.817 2.026 0.549 0.917 1.000 1.000 CB 1.125 8 residues pruned to eliminate duplicates H: 8 6.832 1.921 0.480 0.588 0.714 0.571 CB 1.169 I: 8 10.162 1.872 0.406 0.835 0.857 0.714 CB 1.275 J: 16 14.379 1.845 0.330 0.809 1.000 0.600 CB 1.156 16 residues pruned to eliminate duplicates K: 12 7.948 1.525 0.522 0.738 0.909 0.636 CB 0.917 L: 10 11.290 1.796 0.467 0.844 0.889 0.667 O 1.196 9 residues pruned to eliminate duplicates M: 7 11.741 1.997 0.298 0.769 1.000 0.667 N 1.457 7 residues pruned to eliminate duplicates N: 14 20.832 1.850 0.513 0.899 1.000 0.923 CB 1.475 9 residues pruned to eliminate duplicates O: 9 7.843 1.996 0.414 0.760 0.875 0.750 CB 0.891 P: 17 20.205 1.960 0.759 0.865 0.875 0.500 CB 1.227 Q: 14 14.290 1.994 0.293 0.896 1.000 0.923 CB 1.102 14 residues pruned to eliminate duplicates R: 9 8.922 1.904 0.743 0.614 0.875 0.750 CB 0.975 S: 8 8.719 1.807 0.230 0.852 1.000 0.857 CB 1.096 T: 9 4.264 1.629 0.661 0.290 0.625 0.375 N 1.128 U: 6 7.957 1.899 0.452 0.851 1.000 0.800 CB 0.956 V: 10 7.896 1.616 0.473 0.806 0.889 0.556 CB 0.952 W: 11 13.437 1.713 0.536 0.887 1.000 0.700 CB 1.164 6 residues pruned to eliminate duplicates X: 6 6.055 1.554 -0.072 0.865 1.000 1.000 N 1.375 Y: 10 11.214 1.679 0.549 0.879 1.000 1.000 CB 1.042 Z: 12 16.637 1.872 0.601 0.870 1.000 1.000 CB 1.221 12 residues pruned to eliminate duplicates Z: 15 13.109 1.905 0.930 0.582 0.714 0.429 CB 1.233 Z: 9 7.251 1.682 0.851 0.402 0.750 0.625 CB 1.217 Z: 7 12.734 1.946 0.264 0.767 1.000 0.500 N 1.667 8 residues pruned to eliminate duplicates Z: 11 19.460 2.022 0.526 0.755 1.000 0.800 CB 1.589 16 residues pruned to eliminate duplicates Z: 8 2.362 1.694 0.374 0.363 0.714 0.286 CB 0.623 Z: 7 4.508 1.588 0.302 0.530 1.000 0.500 CB 0.864 Z: 15 7.025 1.848 0.303 0.519 0.929 0.643 CB 0.824 11 residues pruned to eliminate duplicates Z: 9 6.085 1.796 0.064 0.877 1.000 0.750 CB 0.817 Z: 7 6.533 1.831 0.512 0.468 0.833 0.500 CB 1.195 Z: 10 9.758 1.823 0.193 0.801 1.000 0.889 CB 1.150 Z: 15 5.415 1.590 0.436 0.228 0.714 0.357 CB 1.218 Z: 16 13.281 1.891 0.505 0.858 0.933 0.600 CB 0.951 16 residues pruned to eliminate duplicates Z: 6 11.469 1.783 1.001 0.847 1.000 0.600 CB 1.067 Z: 10 9.158 1.639 0.684 0.895 0.889 0.778 CB 0.891 10 residues pruned to eliminate duplicates Z: 6 10.549 1.855 0.157 0.848 1.000 1.000 O 1.631 5 residues pruned to eliminate duplicates Z: 11 14.817 1.829 0.370 0.896 1.000 0.800 CB 1.338 9 residues pruned to eliminate duplicates Z: 10 4.969 1.704 0.304 0.470 0.778 0.333 CB 0.988 Z: 12 15.920 1.904 0.645 0.875 0.818 0.545 CB 1.362 Z: 13 6.978 1.646 0.300 0.440 1.000 0.500 CB 1.001 Z: 14 15.557 1.905 0.542 0.820 0.923 0.769 CB 1.205 13 residues pruned to eliminate duplicates Z: 14 21.612 2.148 0.657 0.789 1.000 0.769 CB 1.306 11 residues pruned to eliminate duplicates Z: 9 7.132 1.827 0.424 0.799 1.000 0.875 CB 0.747 9 residues pruned to eliminate duplicates Z: 11 14.730 1.828 0.439 0.886 1.000 0.700 O 1.277 Z: 16 15.320 1.674 0.594 0.867 1.000 0.867 CB 1.085 Z: 10 6.274 1.694 0.616 0.428 0.889 0.778 CB 0.926 Z: 10 10.707 1.853 0.444 0.906 1.000 1.000 CB 0.948 10 residues pruned to eliminate duplicates 6 1.450 1.718 0.651 0.299 0.400 0.400 CB 0.716 ? Z: 7 11.050 1.914 0.827 0.547 0.833 0.833 N 1.478 7 residues pruned to eliminate duplicates Z: 7 3.754 1.875 0.315 0.469 0.667 0.500 CB 0.962 Z: 11 13.118 1.953 0.374 0.819 1.000 0.700 CB 1.172 12 residues pruned to eliminate duplicates Z: 17 21.041 2.049 0.702 0.743 0.938 0.562 CB 1.295 16 residues pruned to eliminate duplicates Z: 12 22.147 2.059 0.434 0.878 1.000 0.909 CB 1.641 12 residues pruned to eliminate duplicates Z: 15 16.781 1.753 0.431 0.824 1.000 0.643 N 1.350 12 residues pruned to eliminate duplicates Z: 12 7.697 1.417 0.448 0.811 1.000 0.909 O 0.863 11 residues pruned to eliminate duplicates Z: 16 14.147 1.844 0.458 0.813 0.800 0.600 N 1.294 10 residues pruned to eliminate duplicates Z: 12 23.747 2.051 0.960 0.842 1.000 1.000 CB 1.328 12 residues pruned to eliminate duplicates Z: 17 7.545 1.784 0.385 0.281 0.688 0.562 N 1.421 14 residues pruned to eliminate duplicates Z: 8 5.669 1.624 0.952 0.474 1.000 0.857 CB 0.693 Z: 12 8.019 1.746 0.408 0.606 0.909 0.455 CB 0.978 Z: 11 12.223 1.633 0.735 0.775 0.900 0.700 N 1.189 Z: 11 14.581 1.878 0.641 0.834 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 7 4.220 1.626 0.631 0.415 0.667 0.667 O 1.065 Z: 7 4.756 1.789 0.647 0.474 0.500 0.500 CB 1.352 6 residues pruned to eliminate duplicates Z: 10 8.009 1.771 0.080 0.810 0.889 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 12 8.188 1.915 0.331 0.360 0.727 0.273 N 1.548 Z: 11 13.254 1.581 0.617 0.886 1.000 0.900 CB 1.183 11 residues pruned to eliminate duplicates Z: 7 2.469 1.393 0.671 0.250 0.667 0.333 N 0.867 Z: 6 3.004 1.603 0.061 0.528 0.800 0.400 CB 0.960 Z: 9 12.544 1.722 0.516 0.855 1.000 0.750 N 1.254 9 residues pruned to eliminate duplicates Z: 8 4.161 1.567 0.769 0.209 0.714 0.429 N 1.120 7 1.823 1.476 0.027 0.328 1.000 0.333 CB 0.593 ? Z: 8 6.113 1.667 0.290 0.646 1.000 0.714 CB 0.938 6 residues pruned to eliminate duplicates Z: 8 3.678 1.822 -0.304 0.859 1.000 0.857 CB 0.807 Z: 12 10.462 1.925 0.275 0.793 0.909 0.636 CB 1.094 12 residues pruned to eliminate duplicates Z: 12 20.991 1.996 0.811 0.919 1.000 1.000 CB 1.233 12 residues pruned to eliminate duplicates Z: 10 10.840 2.023 0.185 0.861 1.000 0.889 CB 1.108 11 residues pruned to eliminate duplicates Z: 10 6.674 1.895 -0.088 0.867 1.000 0.778 CB 0.942 10 residues pruned to eliminate duplicates Z: 18 9.181 1.861 0.431 0.289 0.824 0.294 CB 1.287 13 residues pruned to eliminate duplicates Z: 8 5.526 1.618 0.426 0.438 0.857 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 8 9.717 1.691 0.801 0.819 1.000 0.714 N 0.914 Z: 8 6.912 1.912 0.244 0.464 0.857 0.571 CB 1.330 Z: 16 11.462 1.793 0.166 0.887 1.000 1.000 CB 1.022 16 residues pruned to eliminate duplicates Z: 7 5.290 1.533 0.333 0.848 1.000 0.500 O 0.784 Z: 8 2.695 1.654 0.404 0.213 0.714 0.714 CB 0.862 Z: 7 7.724 1.907 0.785 0.550 0.833 0.667 CB 1.059 Z: 7 7.632 1.432 0.998 0.725 1.000 0.833 CB 0.890 7 residues pruned to eliminate duplicates Z: 8 11.854 1.911 0.469 0.768 1.000 0.429 N 1.259 8 1.981 1.491 0.482 0.292 0.571 0.429 CB 0.748 ? Z: 6 7.799 1.828 0.373 0.508 1.000 0.800 CB 1.378 7 residues pruned to eliminate duplicates Z: 16 14.167 1.982 0.334 0.896 0.933 0.867 CB 1.061 16 residues pruned to eliminate duplicates Z: 8 5.652 1.624 0.448 0.412 0.714 0.429 CB 1.394 Z: 8 7.377 2.000 0.719 0.812 1.000 0.714 CB 0.618 7 residues pruned to eliminate duplicates Z: 7 2.253 1.589 0.554 0.224 0.833 0.167 N 0.618 Z: 16 20.817 1.874 0.924 0.876 0.933 0.600 CB 1.161 13 residues pruned to eliminate duplicates Z: 6 9.777 1.792 0.483 0.765 1.000 0.400 N 1.301 6 residues pruned to eliminate duplicates Z: 7 6.367 1.899 0.613 0.863 1.000 0.667 CB 0.623 Z: 10 5.227 1.850 0.733 0.747 0.889 0.556 CB 0.490 10 residues pruned to eliminate duplicates Z: 9 8.355 1.731 0.508 0.854 0.750 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 10 2.581 1.613 0.181 0.347 0.667 0.333 CB 0.800 Z: 8 6.181 1.686 0.435 0.778 0.714 0.286 O 1.058 7 residues pruned to eliminate duplicates Z: 9 8.570 1.856 0.615 0.893 1.000 0.875 CB 0.726 9 residues pruned to eliminate duplicates Z: 7 6.844 1.518 0.920 0.568 0.833 0.667 CB 1.077 Z: 7 7.093 1.655 0.546 0.851 0.833 0.500 CB 1.005 5 residues pruned to eliminate duplicates Z: 7 6.004 1.673 0.599 0.511 0.833 0.500 CB 1.088 6 residues pruned to eliminate duplicates Z: 10 16.442 1.694 0.988 0.859 1.000 0.667 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 2.567 1.277 0.445 0.311 0.667 0.222 CB 0.857 Z: 8 2.060 1.379 0.635 0.226 0.429 0.143 CA 1.110 Z: 7 3.088 1.717 -0.148 0.173 1.000 0.667 O 1.281 5 residues pruned to eliminate duplicates Z: 8 4.947 1.777 0.255 0.858 1.000 0.714 CB 0.617 7 residues pruned to eliminate duplicates Z: 11 14.488 1.768 0.734 0.577 1.000 0.600 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 10.811 1.881 0.425 0.799 1.000 0.800 O 1.390 6 residues pruned to eliminate duplicates Z: 6 7.399 1.435 0.884 0.811 1.000 1.000 CB 0.934 Z: 7 5.010 2.032 0.524 0.877 1.000 1.000 CB 0.480 Z: 6 4.906 1.422 0.885 0.474 0.800 0.600 C 1.050 Z: 11 14.243 1.840 0.703 0.817 0.900 0.800 N 1.213 12 residues pruned to eliminate duplicates Z: 8 5.623 1.678 0.459 0.641 1.000 0.571 CB 0.761 6 1.156 1.691 -0.056 0.484 1.000 0.600 CB 0.329 ? Z: 7 4.096 1.312 0.392 0.397 1.000 0.833 N 1.020 Z: 11 11.402 1.726 0.347 0.866 1.000 0.800 O 1.135 12 residues pruned to eliminate duplicates Z: 6 2.057 1.644 -0.050 0.726 0.800 0.800 CB 0.600 6 residues pruned to eliminate duplicates Z: 8 4.887 1.572 0.460 0.421 0.857 0.429 CB 1.020 Z: 8 8.990 1.755 0.592 0.869 1.000 1.000 CB 0.889 7 residues pruned to eliminate duplicates Z: 10 10.282 1.907 0.499 0.589 1.000 0.667 CB 1.101 12 residues pruned to eliminate duplicates Z: 7 6.708 1.707 0.593 0.482 0.833 0.667 N 1.230 Z: 7 4.574 1.777 0.632 0.336 0.667 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 9 14.707 1.719 0.620 0.841 1.000 0.750 CA 1.392 9 residues pruned to eliminate duplicates Z: 8 5.052 1.749 0.457 0.515 0.714 0.429 CB 1.033 Z: 12 14.467 1.771 0.726 0.858 1.000 0.455 N 1.051 10 residues pruned to eliminate duplicates Z: 7 4.613 1.567 0.865 0.294 0.833 0.500 CB 0.974 Z: 10 9.561 2.145 0.066 0.772 1.000 0.778 CB 1.096 10 residues pruned to eliminate duplicates Z: 6 2.053 1.750 -0.023 0.259 0.800 0.400 CB 0.884 Z: 11 4.067 1.357 0.122 0.742 0.900 0.600 CB 0.755 11 residues pruned to eliminate duplicates Z: 12 16.268 1.905 0.560 0.828 1.000 0.818 CB 1.243 9 residues pruned to eliminate duplicates Z: 11 3.783 1.601 0.332 0.226 0.700 0.300 N 1.104 5 residues pruned to eliminate duplicates Z: 12 2.871 1.766 -0.033 0.415 0.636 0.182 CB 0.870 Z: 12 11.412 1.967 0.395 0.833 0.909 0.818 CB 1.035 12 residues pruned to eliminate duplicates Z: 15 12.219 1.935 0.158 0.765 1.000 0.571 CB 1.152 21 residues pruned to eliminate duplicates Z: 9 2.096 1.560 -0.070 0.282 0.750 0.375 CB 0.870 Z: 18 13.109 1.545 0.409 0.893 0.941 0.882 CB 1.114 18 residues pruned to eliminate duplicates Z: 9 2.619 1.229 0.931 0.199 0.625 0.125 O 0.894 Z: 14 16.197 2.017 0.320 0.814 0.923 0.692 CB 1.391 15 residues pruned to eliminate duplicates Z: 8 3.013 1.494 0.138 0.729 0.857 0.571 CB 0.636 Z: 12 2.655 1.620 -0.066 0.295 0.727 0.364 CB 0.915 Z: 18 7.676 1.684 0.723 0.356 0.706 0.412 CB 1.062 17 residues pruned to eliminate duplicates 6 1.125 1.407 0.818 0.277 0.600 0.600 CB 0.422 ? Z: 15 4.572 1.692 0.053 0.481 0.786 0.357 CB 0.889 22 residues pruned to eliminate duplicates Z: 8 4.971 1.487 0.379 0.842 1.000 0.857 CB 0.682 Z: 9 5.880 1.879 0.231 0.335 0.750 0.500 CB 1.436 10 residues pruned to eliminate duplicates Z: 6 4.888 1.538 0.611 0.784 1.000 0.400 CB 0.687 Z: 12 11.856 1.736 0.977 0.784 0.818 0.636 CB 0.992 12 residues pruned to eliminate duplicates Z: 15 5.177 1.581 0.304 0.432 0.857 0.643 CB 0.840 12 residues pruned to eliminate duplicates Z: 8 3.966 1.467 0.430 0.534 0.857 0.571 N 0.806 6 residues pruned to eliminate duplicates Z: 9 4.849 1.761 -0.109 0.787 1.000 0.625 CB 0.849 9 residues pruned to eliminate duplicates Z: 8 16.107 2.033 0.467 0.790 1.000 0.857 CB 1.583 8 residues pruned to eliminate duplicates Z: 10 11.247 1.992 0.580 0.556 1.000 0.778 CB 1.128 13 residues pruned to eliminate duplicates 6 1.183 1.003 0.744 0.302 0.800 0.400 N 0.471 ? Z: 11 7.471 1.938 0.162 0.381 0.900 0.400 CB 1.323 11 residues pruned to eliminate duplicates Z: 6 3.261 1.672 0.165 0.340 0.800 0.600 CB 1.114 Z: 13 21.346 1.832 0.820 0.898 1.000 0.917 N 1.322 13 residues pruned to eliminate duplicates Z: 6 4.056 1.743 1.149 0.867 1.000 0.800 CB 0.354 Z: 7 2.313 1.799 0.309 0.882 1.000 0.833 CB 0.290 Z: 9 7.720 1.781 0.331 0.419 1.000 0.625 N 1.253 Z: 15 21.763 1.914 0.679 0.836 1.000 0.714 CB 1.355 15 residues pruned to eliminate duplicates Z: 6 3.041 1.813 -0.312 0.572 1.000 0.800 CB 1.017 Z: 7 3.601 1.558 0.320 0.660 0.667 0.333 CB 0.924 Z: 7 5.492 1.649 0.483 0.869 1.000 0.500 CB 0.670 9 residues pruned to eliminate duplicates Z: 6 3.136 1.120 0.383 0.639 1.000 0.800 N 0.796 Z: 8 10.251 1.695 0.611 0.796 0.857 0.714 CB 1.278 7 residues pruned to eliminate duplicates Z: 12 11.721 1.702 0.366 0.863 1.000 0.909 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 2.838 1.648 0.510 0.295 0.500 0.250 N 1.015 Z: 6 2.301 1.406 0.020 0.291 0.800 0.800 O 1.133 Z: 10 12.848 1.710 0.477 0.893 1.000 0.889 N 1.218 10 residues pruned to eliminate duplicates Z: 8 9.277 1.810 0.430 0.837 1.000 0.857 CB 1.013 8 residues pruned to eliminate duplicates Z: 13 4.536 1.594 0.142 0.360 0.833 0.500 CB 1.003 6 residues pruned to eliminate duplicates Z: 12 9.008 1.929 0.296 0.494 1.000 0.727 CB 1.093 12 residues pruned to eliminate duplicates Z: 15 5.484 1.700 0.509 0.337 0.714 0.357 CB 0.956 15 residues pruned to eliminate duplicates Z: 7 3.279 1.627 0.568 0.285 0.667 0.500 CB 1.003 Z: 9 4.477 1.934 0.051 0.880 1.000 1.000 CB 0.564 Z: 10 11.779 1.770 0.458 0.799 1.000 0.778 O 1.171 10 residues pruned to eliminate duplicates Z: 10 13.024 1.645 0.660 0.877 1.000 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 9 7.572 1.493 0.815 0.695 0.875 0.500 N 0.945 6 residues pruned to eliminate duplicates Z: 7 5.508 1.674 0.400 0.407 1.000 1.000 O 1.058 Z: 9 3.225 1.678 0.155 0.894 1.000 1.000 CB 0.422 8 residues pruned to eliminate duplicates Z: 7 4.307 1.298 0.642 0.413 0.833 0.667 CA 1.084 Z: 14 5.172 1.709 0.307 0.251 0.769 0.538 CB 1.111 Z: 7 9.387 1.953 0.682 0.801 0.833 0.500 CB 1.077 Z: 7 2.294 1.336 0.724 0.246 0.833 0.333 CB 0.654 Z: 6 3.000 1.703 0.084 0.206 0.800 0.400 CB 1.288 Z: 10 2.446 1.473 0.424 0.329 0.556 0.222 CB 0.844 Z: 6 4.257 1.394 0.395 0.757 0.800 0.600 N 0.974 6 residues pruned to eliminate duplicates Z: 7 3.078 1.161 0.517 0.330 1.000 0.500 N 0.859 Z: 8 3.033 1.611 -0.140 0.427 0.857 0.429 CB 1.042 Using tripeptides from previous cycle as seeds Z: 7 6.340 1.538 0.367 0.517 1.000 0.833 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 14.586 1.939 0.632 0.537 1.000 0.375 O 1.573 9 residues pruned to eliminate duplicates Z: 12 8.042 1.718 0.509 0.472 0.818 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 6 2.741 1.678 -0.014 0.150 1.000 0.200 N 1.140 6 residues pruned to eliminate duplicates Z: 15 4.467 1.648 0.062 0.159 0.929 0.429 CB 1.115 15 residues pruned to eliminate duplicates Z: 8 4.994 1.857 0.438 0.349 0.857 0.714 CB 0.971 8 residues pruned to eliminate duplicates Z: 6 2.397 1.407 0.903 0.353 1.000 0.600 CB 0.469 10 residues pruned to eliminate duplicates 6 1.575 1.401 -0.060 0.376 0.600 0.200 O 1.017 ? Z: 10 15.357 1.681 0.656 0.796 1.000 0.667 N 1.419 11 residues pruned to eliminate duplicates Z: 9 9.997 1.723 0.458 0.811 0.875 0.875 CB 1.226 9 residues pruned to eliminate duplicates Z: 15 8.568 1.669 0.373 0.537 0.857 0.571 CB 1.124 15 residues pruned to eliminate duplicates Z: 11 10.473 1.727 0.461 0.621 1.000 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 11 9.928 1.728 0.459 0.675 0.900 0.700 CB 1.178 11 residues pruned to eliminate duplicates Z: 11 9.503 1.642 0.539 0.512 0.900 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 13 10.113 1.632 0.722 0.600 0.833 0.667 CB 1.133 13 residues pruned to eliminate duplicates Z: 24 10.857 1.746 0.225 0.518 0.826 0.522 CB 1.259 24 residues pruned to eliminate duplicates Z: 10 9.645 2.073 0.091 0.573 0.889 0.667 N 1.490 10 residues pruned to eliminate duplicates Z: 14 16.840 2.007 0.603 0.730 0.923 0.538 CB 1.279 14 residues pruned to eliminate duplicates Z: 15 14.666 1.881 0.378 0.882 1.000 0.714 CB 1.094 15 residues pruned to eliminate duplicates Z: 13 13.930 1.992 0.396 0.730 0.917 0.667 CB 1.283 12 residues pruned to eliminate duplicates Z: 16 22.608 2.016 0.593 0.886 1.000 0.800 CB 1.311 16 residues pruned to eliminate duplicates Z: 16 18.222 2.000 0.618 0.848 0.933 0.800 CB 1.156 16 residues pruned to eliminate duplicates Z: 14 14.559 1.967 0.533 0.691 0.846 0.308 CB 1.329 14 residues pruned to eliminate duplicates Z: 15 23.343 2.095 0.586 0.886 1.000 0.786 CB 1.355 16 residues pruned to eliminate duplicates Z: 15 18.972 2.046 0.596 0.886 0.929 0.643 CB 1.207 15 residues pruned to eliminate duplicates Z: 18 17.342 2.009 0.508 0.689 0.882 0.588 CB 1.323 16 residues pruned to eliminate duplicates Z: 15 22.756 2.092 0.591 0.918 1.000 0.857 CB 1.288 17 residues pruned to eliminate duplicates Z: 15 19.946 2.074 0.640 0.901 0.929 0.786 CB 1.205 15 residues pruned to eliminate duplicates Z: 18 17.943 2.000 0.663 0.778 0.824 0.529 CB 1.243 18 residues pruned to eliminate duplicates Z: 16 21.929 2.024 0.710 0.888 1.000 0.800 CB 1.179 16 residues pruned to eliminate duplicates Z: 17 23.436 2.002 0.574 0.883 1.000 0.500 CB 1.345 17 residues pruned to eliminate duplicates Z: 19 21.133 1.999 0.485 0.798 0.944 0.556 CB 1.369 18 residues pruned to eliminate duplicates Z: 7 3.439 1.685 0.114 0.519 0.500 0.167 CB 1.468 7 residues pruned to eliminate duplicates Z: 16 17.120 1.934 0.414 0.642 0.933 0.733 CB 1.516 24 residues pruned to eliminate duplicates Z: 14 17.000 1.983 0.473 0.684 0.923 0.692 CB 1.477 14 residues pruned to eliminate duplicates Z: 15 17.419 2.005 0.405 0.643 1.000 0.786 CB 1.446 15 residues pruned to eliminate duplicates Z: 20 16.397 1.908 0.332 0.502 1.000 0.579 CB 1.477 19 residues pruned to eliminate duplicates Z: 12 14.732 1.955 0.474 0.816 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 14 13.025 2.112 0.300 0.571 0.846 0.615 CB 1.451 14 residues pruned to eliminate duplicates Z: 15 16.797 2.076 0.488 0.614 0.929 0.643 CB 1.404 15 residues pruned to eliminate duplicates Z: 16 16.728 1.961 0.525 0.611 0.933 0.600 CB 1.393 16 residues pruned to eliminate duplicates Z: 16 16.412 1.983 0.511 0.560 0.933 0.533 CB 1.430 16 residues pruned to eliminate duplicates Z: 19 14.739 1.916 0.528 0.507 0.889 0.278 N 1.326 19 residues pruned to eliminate duplicates Z: 17 18.966 1.962 0.528 0.626 0.938 0.500 CB 1.498 17 residues pruned to eliminate duplicates Z: 20 17.480 1.904 0.537 0.580 0.895 0.579 CB 1.419 20 residues pruned to eliminate duplicates Z: 19 16.423 1.932 0.517 0.596 0.833 0.556 CB 1.446 19 residues pruned to eliminate duplicates Z: 23 8.362 1.712 0.494 0.363 0.818 0.500 CB 0.988 9 residues pruned to eliminate duplicates Z: 9 9.731 1.704 0.600 0.692 0.875 0.375 CB 1.210 9 residues pruned to eliminate duplicates Z: 12 4.131 1.712 0.379 0.473 0.727 0.364 CB 0.745 12 residues pruned to eliminate duplicates Z: 18 11.094 1.837 0.447 0.660 0.882 0.529 CB 0.989 18 residues pruned to eliminate duplicates Z: 14 12.164 1.917 0.658 0.732 0.923 0.692 CB 0.933 14 residues pruned to eliminate duplicates Z: 10 8.354 2.014 0.456 0.633 0.778 0.444 CB 1.078 10 residues pruned to eliminate duplicates Z: 10 10.614 1.945 0.683 0.682 0.778 0.667 CB 1.175 18 residues pruned to eliminate duplicates Z: 11 11.609 1.956 0.563 0.649 0.800 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 13 9.111 1.844 0.596 0.584 0.750 0.500 CB 1.100 13 residues pruned to eliminate duplicates Z: 10 10.622 1.980 0.531 0.672 0.778 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 11 13.596 2.026 0.528 0.797 0.900 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 15.624 2.021 0.386 0.831 1.000 0.556 CB 1.397 9 residues pruned to eliminate duplicates Z: 14 10.015 1.822 0.244 0.638 1.000 0.692 CB 1.077 14 residues pruned to eliminate duplicates Z: 8 5.181 1.732 0.123 0.383 0.857 0.286 CB 1.330 8 residues pruned to eliminate duplicates Z: 10 6.217 1.717 0.333 0.379 1.000 0.444 CB 1.030 16 residues pruned to eliminate duplicates Z: 11 9.057 1.764 0.309 0.689 0.900 0.600 CB 1.159 19 residues pruned to eliminate duplicates Z: 8 6.080 1.761 0.227 0.478 1.000 0.714 CB 1.086 8 residues pruned to eliminate duplicates Z: 13 8.360 1.622 0.381 0.451 1.000 0.417 CB 1.133 13 residues pruned to eliminate duplicates Z: 8 9.969 1.789 0.307 0.632 1.000 0.714 N 1.424 7 residues pruned to eliminate duplicates Z: 7 8.781 1.703 0.374 0.711 1.000 0.833 N 1.265 7 residues pruned to eliminate duplicates Z: 14 11.583 1.792 0.355 0.538 0.923 0.769 CB 1.381 21 residues pruned to eliminate duplicates Z: 7 8.799 1.693 0.631 0.824 1.000 0.667 CB 0.982 6 residues pruned to eliminate duplicates Z: 7 14.405 1.763 0.817 0.886 1.000 1.000 CB 1.324 7 residues pruned to eliminate duplicates Z: 10 11.350 1.824 0.577 0.609 1.000 0.889 N 1.186 10 residues pruned to eliminate duplicates Z: 20 9.429 1.619 0.534 0.374 0.789 0.263 N 1.262 20 residues pruned to eliminate duplicates Z: 15 11.107 1.725 0.675 0.520 0.786 0.571 N 1.282 15 residues pruned to eliminate duplicates Z: 13 9.353 1.787 0.131 0.920 0.917 0.917 CB 1.027 9 residues pruned to eliminate duplicates Z: 12 10.561 1.799 0.208 0.943 1.000 1.000 CB 1.015 12 residues pruned to eliminate duplicates Z: 11 9.823 1.777 0.736 0.740 0.800 0.400 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 15.754 1.847 0.564 0.868 1.000 0.600 CB 1.261 12 residues pruned to eliminate duplicates Z: 9 14.555 1.846 0.822 0.848 1.000 0.875 CB 1.136 12 residues pruned to eliminate duplicates Z: 9 10.850 1.830 0.759 0.877 1.000 1.000 CB 0.865 9 residues pruned to eliminate duplicates Z: 15 8.434 1.750 0.426 0.456 0.857 0.571 CB 1.102 15 residues pruned to eliminate duplicates Z: 10 7.358 1.714 0.397 0.593 0.778 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 9 9.992 1.909 0.914 0.869 0.875 0.625 CB 0.807 9 residues pruned to eliminate duplicates Z: 14 9.427 1.628 0.736 0.743 0.923 0.692 CB 0.806 14 residues pruned to eliminate duplicates Z: 11 10.132 1.864 0.374 0.878 1.000 0.700 CB 0.908 11 residues pruned to eliminate duplicates Z: 8 6.125 1.627 0.229 0.556 1.000 0.286 O 1.097 9 residues pruned to eliminate duplicates Z: 9 6.480 1.557 0.495 0.512 0.875 0.375 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 5.830 1.774 0.176 0.580 0.857 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 3.826 1.831 -0.231 0.693 0.833 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 9 6.250 1.712 0.193 0.636 0.875 0.375 CB 1.088 9 residues pruned to eliminate duplicates Z: 15 5.250 1.799 -0.187 0.560 0.929 0.571 CB 0.974 17 residues pruned to eliminate duplicates Z: 12 6.593 1.599 0.228 0.743 0.909 0.727 CB 0.896 12 residues pruned to eliminate duplicates Z: 14 6.950 1.788 0.398 0.527 0.769 0.154 CB 0.976 14 residues pruned to eliminate duplicates Z: 8 3.884 1.908 0.702 0.609 0.714 0.286 CB 0.571 8 residues pruned to eliminate duplicates Z: 15 18.014 1.917 0.595 0.714 0.929 0.786 CB 1.396 12 residues pruned to eliminate duplicates Z: 13 22.568 2.043 0.521 0.893 1.000 1.000 CB 1.504 13 residues pruned to eliminate duplicates Z: 12 24.268 2.088 0.667 0.796 1.000 0.818 CB 1.623 12 residues pruned to eliminate duplicates Z: 12 25.108 2.022 0.674 0.849 1.000 0.818 N 1.659 14 residues pruned to eliminate duplicates Z: 11 23.740 2.095 0.644 0.851 1.000 0.800 CB 1.613 11 residues pruned to eliminate duplicates Z: 12 17.572 2.042 0.502 0.903 1.000 0.909 CB 1.231 12 residues pruned to eliminate duplicates Z: 16 15.198 1.917 0.471 0.690 0.800 0.667 CB 1.462 16 residues pruned to eliminate duplicates Z: 13 19.599 2.038 0.588 0.826 0.833 0.667 CB 1.583 13 residues pruned to eliminate duplicates Z: 16 18.636 1.883 0.652 0.713 0.933 0.733 CB 1.367 16 residues pruned to eliminate duplicates Z: 17 13.825 1.828 0.549 0.607 0.875 0.625 CB 1.259 17 residues pruned to eliminate duplicates Z: 14 26.362 1.964 0.837 0.895 1.000 0.692 CB 1.453 16 residues pruned to eliminate duplicates Z: 15 22.743 1.938 0.583 0.920 1.000 0.929 CB 1.396 15 residues pruned to eliminate duplicates Z: 6 6.026 1.565 1.103 0.740 0.800 0.200 N 0.825 6 residues pruned to eliminate duplicates Z: 8 9.899 1.604 0.567 0.766 1.000 0.571 N 1.177 7 residues pruned to eliminate duplicates Z: 7 8.497 1.649 0.782 0.733 0.833 0.500 N 1.149 7 residues pruned to eliminate duplicates Z: 15 10.103 1.654 0.576 0.364 0.929 0.357 N 1.291 9 residues pruned to eliminate duplicates Z: 9 9.212 1.631 0.789 0.683 0.875 0.250 O 1.078 9 residues pruned to eliminate duplicates Z: 8 8.115 1.676 0.926 0.394 0.857 0.571 O 1.240 8 residues pruned to eliminate duplicates Z: 7 10.334 1.682 0.695 0.670 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 9 12.685 1.677 0.902 0.629 1.000 0.875 N 1.245 14 residues pruned to eliminate duplicates Z: 7 11.964 1.706 0.751 0.789 1.000 0.667 CB 1.269 7 residues pruned to eliminate duplicates 7 1.973 1.470 0.381 0.531 0.667 0.167 N 0.577 ? Z: 10 10.966 1.657 0.583 0.575 1.000 0.556 CB 1.296 10 residues pruned to eliminate duplicates Z: 11 7.611 1.769 0.315 0.594 0.900 0.500 CB 1.050 11 residues pruned to eliminate duplicates Z: 9 11.034 1.718 0.641 0.637 1.000 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 15.898 1.801 0.475 0.865 1.000 0.800 O 1.386 11 residues pruned to eliminate duplicates Z: 12 13.013 1.756 0.472 0.859 1.000 0.727 CB 1.117 12 residues pruned to eliminate duplicates Z: 12 14.306 1.754 0.440 0.877 1.000 1.000 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 14.997 1.745 0.642 0.897 1.000 0.909 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 12.551 1.790 0.583 0.862 0.900 0.800 CB 1.143 11 residues pruned to eliminate duplicates Z: 12 15.972 1.773 0.585 0.838 1.000 0.727 CB 1.282 12 residues pruned to eliminate duplicates Z: 17 10.289 1.620 0.430 0.654 0.875 0.625 CB 1.099 17 residues pruned to eliminate duplicates Z: 15 16.121 2.015 0.392 0.600 1.000 0.571 CB 1.396 24 residues pruned to eliminate duplicates Z: 7 7.873 1.895 0.967 0.514 1.000 0.500 CB 0.851 7 residues pruned to eliminate duplicates Z: 14 16.144 1.948 0.560 0.542 0.923 0.769 CB 1.532 14 residues pruned to eliminate duplicates Z: 8 8.554 1.976 0.472 0.424 0.857 0.857 CB 1.403 8 residues pruned to eliminate duplicates Z: 16 17.666 1.967 0.529 0.500 1.000 0.733 N 1.516 18 residues pruned to eliminate duplicates Z: 11 12.716 2.004 0.339 0.681 0.900 0.900 CB 1.411 11 residues pruned to eliminate duplicates Z: 16 17.873 1.935 0.458 0.676 0.933 0.667 CB 1.491 16 residues pruned to eliminate duplicates Z: 8 14.878 2.001 0.669 0.828 0.857 0.857 CB 1.480 8 residues pruned to eliminate duplicates Z: 21 19.451 1.925 0.634 0.625 0.900 0.450 CB 1.366 21 residues pruned to eliminate duplicates Z: 18 16.676 1.971 0.500 0.594 0.941 0.647 CB 1.328 18 residues pruned to eliminate duplicates Z: 11 12.304 1.924 0.587 0.585 0.800 0.500 N 1.468 11 residues pruned to eliminate duplicates Z: 16 16.679 1.990 0.638 0.561 0.933 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 20 23.912 1.962 0.564 0.700 1.000 0.684 N 1.490 20 residues pruned to eliminate duplicates Z: 12 23.638 1.949 0.671 0.881 1.000 0.818 N 1.584 12 residues pruned to eliminate duplicates Z: 14 18.729 1.779 0.573 0.885 1.000 0.846 CB 1.341 14 residues pruned to eliminate duplicates Z: 12 22.354 1.958 0.702 0.853 1.000 0.818 N 1.495 12 residues pruned to eliminate duplicates Z: 10 6.633 1.890 0.618 0.374 0.778 0.222 N 1.064 10 residues pruned to eliminate duplicates Z: 11 7.356 2.021 0.280 0.384 1.000 0.700 CB 1.018 11 residues pruned to eliminate duplicates Z: 11 8.802 2.029 0.213 0.459 1.000 0.800 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 7.196 2.033 0.306 0.420 1.000 0.600 CB 0.931 11 residues pruned to eliminate duplicates Z: 11 7.667 2.018 0.274 0.438 1.000 0.700 CB 1.005 11 residues pruned to eliminate duplicates Z: 8 3.265 2.154 -0.040 0.299 0.857 0.571 CB 0.872 8 residues pruned to eliminate duplicates Z: 11 8.345 2.021 0.344 0.453 0.900 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 11 7.689 2.032 0.558 0.376 0.900 0.600 CB 0.974 11 residues pruned to eliminate duplicates Z: 11 7.127 1.978 0.431 0.408 0.900 0.600 CB 0.975 11 residues pruned to eliminate duplicates Z: 10 6.128 2.052 0.274 0.385 0.889 0.444 CB 0.993 10 residues pruned to eliminate duplicates Z: 14 7.885 1.840 0.434 0.341 0.923 0.385 CB 1.068 14 residues pruned to eliminate duplicates Z: 21 10.947 1.808 0.483 0.401 0.900 0.300 CB 1.126 19 residues pruned to eliminate duplicates Z: 16 17.841 1.978 0.647 0.760 1.000 0.667 CB 1.122 16 residues pruned to eliminate duplicates Z: 21 9.696 1.902 0.443 0.358 0.750 0.400 CB 1.228 21 residues pruned to eliminate duplicates Z: 11 7.975 1.881 0.257 0.448 0.900 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 18 10.008 1.907 0.557 0.420 0.882 0.471 CB 1.008 18 residues pruned to eliminate duplicates Z: 14 12.932 1.985 0.755 0.518 0.846 0.308 CB 1.195 14 residues pruned to eliminate duplicates Z: 11 12.537 2.028 0.527 0.705 0.900 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 26 13.232 1.924 0.511 0.508 0.880 0.600 CB 1.026 26 residues pruned to eliminate duplicates Z: 10 19.555 2.132 0.680 0.720 1.000 0.889 CB 1.491 10 residues pruned to eliminate duplicates Z: 22 16.774 1.949 0.481 0.663 0.905 0.571 CB 1.205 22 residues pruned to eliminate duplicates Z: 30 17.276 1.939 0.524 0.517 0.931 0.517 CB 1.146 30 residues pruned to eliminate duplicates Z: 9 15.742 2.096 0.558 0.681 0.875 0.625 N 1.650 9 residues pruned to eliminate duplicates Z: 29 16.719 1.950 0.629 0.552 0.857 0.429 CB 1.104 29 residues pruned to eliminate duplicates Z: 16 16.857 1.908 0.737 0.628 0.933 0.600 CB 1.248 10 residues pruned to eliminate duplicates Z: 17 20.141 1.949 0.874 0.766 0.875 0.625 CB 1.244 17 residues pruned to eliminate duplicates Z: 11 13.236 2.049 0.792 0.644 0.800 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 16 13.679 1.916 0.631 0.371 1.000 0.400 N 1.298 11 residues pruned to eliminate duplicates Z: 7 8.972 1.749 0.697 0.566 0.833 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 10 8.503 1.993 0.608 0.485 1.000 0.444 CB 0.898 10 residues pruned to eliminate duplicates Z: 11 9.111 1.962 0.560 0.421 1.000 0.400 CB 1.022 21 residues pruned to eliminate duplicates Z: 8 4.207 1.496 0.646 0.292 0.857 0.429 N 0.952 8 residues pruned to eliminate duplicates Z: 6 7.136 1.841 0.518 0.328 1.000 0.400 CA 1.380 6 residues pruned to eliminate duplicates Z: 12 12.804 1.756 0.565 0.533 1.000 0.636 O 1.360 13 residues pruned to eliminate duplicates Z: 6 10.390 1.760 0.881 0.857 1.000 1.000 O 1.034 6 residues pruned to eliminate duplicates Z: 12 22.253 1.911 0.834 0.683 1.000 0.818 O 1.619 14 residues pruned to eliminate duplicates Z: 12 18.671 1.921 0.626 0.867 0.909 0.818 N 1.451 12 residues pruned to eliminate duplicates Z: 13 15.568 1.809 0.635 0.627 1.000 0.750 N 1.348 13 residues pruned to eliminate duplicates Z: 20 21.153 1.870 0.711 0.580 0.947 0.632 N 1.482 19 residues pruned to eliminate duplicates Z: 12 19.920 1.942 0.778 0.881 1.000 0.818 N 1.259 12 residues pruned to eliminate duplicates Z: 19 22.918 1.904 0.789 0.614 1.000 0.611 CB 1.424 19 residues pruned to eliminate duplicates Z: 13 19.503 1.874 0.624 0.881 1.000 0.667 N 1.339 13 residues pruned to eliminate duplicates Z: 18 17.887 1.823 0.709 0.671 0.941 0.412 N 1.264 18 residues pruned to eliminate duplicates Z: 11 11.402 1.826 0.650 0.698 0.800 0.700 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 16.826 1.950 0.671 0.798 0.889 0.778 CB 1.491 10 residues pruned to eliminate duplicates Z: 16 22.582 1.883 0.927 0.699 0.933 0.667 N 1.436 17 residues pruned to eliminate duplicates Z: 13 17.335 1.822 0.799 0.868 0.917 0.667 N 1.218 12 residues pruned to eliminate duplicates Z: 7 3.941 1.547 0.349 0.709 0.667 0.333 O 0.956 Z: 13 10.827 1.779 0.362 0.810 0.833 0.750 CB 1.181 6 residues pruned to eliminate duplicates Z: 12 12.143 1.751 0.321 0.866 0.909 0.818 N 1.275 22 residues pruned to eliminate duplicates Z: 13 14.413 1.873 0.541 0.834 0.833 0.833 CB 1.297 14 residues pruned to eliminate duplicates Z: 10 11.240 1.795 0.201 0.884 1.000 0.889 CB 1.256 21 residues pruned to eliminate duplicates Z: 11 8.633 1.769 0.217 0.741 0.900 0.800 CB 1.135 11 residues pruned to eliminate duplicates Z: 16 10.432 1.629 0.528 0.640 0.733 0.467 O 1.294 16 residues pruned to eliminate duplicates Z: 9 8.122 1.707 0.433 0.605 0.875 0.500 N 1.214 9 residues pruned to eliminate duplicates Z: 7 11.197 1.963 0.683 0.794 0.833 0.833 N 1.283 7 residues pruned to eliminate duplicates Z: 7 6.884 1.890 0.306 0.575 0.833 0.833 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 5.806 1.828 0.457 0.471 0.857 0.286 CB 0.990 8 residues pruned to eliminate duplicates Z: 19 9.385 1.708 0.546 0.409 0.778 0.556 CB 1.185 34 residues pruned to eliminate duplicates Z: 7 5.726 1.603 0.478 0.417 1.000 0.833 CB 1.076 7 residues pruned to eliminate duplicates Z: 11 7.068 1.766 0.290 0.313 0.900 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 6.999 1.787 0.687 0.632 0.800 0.400 CB 1.146 Z: 9 4.345 1.580 0.173 0.469 0.875 0.500 CB 0.978 9 residues pruned to eliminate duplicates Z: 16 7.741 1.749 0.576 0.258 0.800 0.333 N 1.196 33 residues pruned to eliminate duplicates Z: 12 7.531 1.675 0.978 0.424 0.818 0.364 CB 0.907 10 residues pruned to eliminate duplicates Z: 12 8.760 1.608 0.482 0.810 1.000 0.364 CB 0.846 20 residues pruned to eliminate duplicates Z: 12 11.263 1.724 0.719 0.766 0.909 0.636 CB 0.996 11 residues pruned to eliminate duplicates Z: 11 12.775 1.793 0.682 0.756 0.900 0.700 CB 1.185 12 residues pruned to eliminate duplicates Z: 11 7.672 1.765 0.365 0.844 0.900 0.800 CB 0.833 11 residues pruned to eliminate duplicates Z: 13 15.179 1.708 0.826 0.886 1.000 0.833 CB 1.014 13 residues pruned to eliminate duplicates Z: 7 11.214 1.748 1.210 0.852 1.000 0.833 CB 0.877 7 residues pruned to eliminate duplicates Z: 8 11.596 1.740 0.974 0.694 0.857 0.571 CB 1.247 8 residues pruned to eliminate duplicates Z: 8 7.082 1.727 0.771 0.424 0.714 0.429 O 1.326 8 residues pruned to eliminate duplicates Z: 7 14.857 1.908 1.087 0.535 1.000 0.833 CB 1.472 9 residues pruned to eliminate duplicates Z: 6 7.425 1.707 0.850 0.375 1.000 0.800 CA 1.201 6 residues pruned to eliminate duplicates Z: 20 13.432 1.764 0.686 0.531 0.842 0.632 CB 1.193 20 residues pruned to eliminate duplicates Z: 9 11.907 1.869 0.866 0.405 1.000 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 15 16.349 1.920 1.022 0.585 0.857 0.571 N 1.211 15 residues pruned to eliminate duplicates Z: 14 19.427 2.005 0.476 0.867 1.000 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 11.137 1.916 0.791 0.450 1.000 0.333 N 1.394 6 residues pruned to eliminate duplicates Z: 13 21.192 1.974 0.727 0.833 1.000 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 12 25.278 2.035 1.019 0.873 1.000 0.909 CB 1.352 16 residues pruned to eliminate duplicates Z: 12 20.944 1.975 0.980 0.873 1.000 0.909 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 24.235 2.012 0.902 0.863 1.000 0.727 CB 1.400 12 residues pruned to eliminate duplicates Z: 8 15.644 2.196 0.701 0.889 1.000 1.000 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 21.624 2.161 0.767 0.827 1.000 0.750 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 17.996 1.964 0.760 0.842 0.889 0.667 CB 1.455 10 residues pruned to eliminate duplicates Z: 11 17.508 1.977 0.596 0.641 1.000 0.700 CB 1.539 11 residues pruned to eliminate duplicates Z: 11 17.499 2.069 0.839 0.844 0.900 0.600 CB 1.202 11 residues pruned to eliminate duplicates Z: 13 19.024 2.042 0.871 0.789 0.917 0.750 CB 1.217 13 residues pruned to eliminate duplicates Z: 32 14.273 1.864 0.502 0.528 0.871 0.484 CB 1.023 34 residues pruned to eliminate duplicates 6 1.603 1.489 0.442 0.100 0.800 0.000 CB 0.695 ? Z: 12 9.308 1.758 0.467 0.653 0.818 0.727 CB 1.153 20 residues pruned to eliminate duplicates Z: 16 8.188 1.888 0.352 0.425 1.000 0.667 CB 0.895 16 residues pruned to eliminate duplicates Z: 19 14.281 1.974 0.535 0.615 1.000 0.556 CB 0.997 19 residues pruned to eliminate duplicates Z: 9 4.488 1.783 0.311 0.488 0.875 0.625 CB 0.786 9 residues pruned to eliminate duplicates Z: 20 11.155 1.896 0.317 0.580 1.000 0.684 CB 0.949 20 residues pruned to eliminate duplicates Z: 13 7.432 1.583 0.605 0.536 0.750 0.417 N 1.087 13 residues pruned to eliminate duplicates Z: 26 14.920 1.890 0.458 0.546 0.920 0.560 CB 1.125 26 residues pruned to eliminate duplicates Z: 24 16.241 1.926 0.420 0.729 1.000 0.783 CB 1.008 24 residues pruned to eliminate duplicates Z: 12 10.873 1.883 0.459 0.709 0.909 0.818 CB 1.086 12 residues pruned to eliminate duplicates Z: 6 8.361 1.885 0.587 0.804 1.000 1.000 CB 0.959 6 residues pruned to eliminate duplicates Z: 8 7.552 1.827 0.341 0.749 0.857 0.857 CB 1.089 8 residues pruned to eliminate duplicates Z: 7 8.816 1.833 0.536 0.840 1.000 0.667 CB 0.954 7 residues pruned to eliminate duplicates Z: 8 9.151 1.807 0.404 0.748 1.000 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 13 6.568 1.666 0.296 0.548 0.750 0.417 CB 1.116 13 residues pruned to eliminate duplicates Z: 10 9.866 1.708 0.491 0.638 1.000 0.667 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 11.857 1.813 0.663 0.783 1.000 0.571 CB 1.158 8 residues pruned to eliminate duplicates Z: 10 11.495 1.902 0.373 0.577 1.000 0.444 CB 1.362 13 residues pruned to eliminate duplicates Z: 7 13.753 1.997 0.623 0.796 0.833 0.667 CB 1.603 7 residues pruned to eliminate duplicates Z: 7 13.510 1.865 0.593 0.858 1.000 0.833 CA 1.367 7 residues pruned to eliminate duplicates Z: 9 10.498 1.865 0.338 0.625 1.000 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 16 11.095 1.872 0.477 0.463 0.867 0.533 CB 1.241 20 residues pruned to eliminate duplicates Z: 8 14.652 2.049 0.649 0.552 1.000 0.857 CB 1.558 8 residues pruned to eliminate duplicates Z: 15 11.577 1.854 0.527 0.517 0.786 0.571 CB 1.368 16 residues pruned to eliminate duplicates Z: 7 2.844 1.560 0.372 0.388 0.667 0.167 CB 0.916 8 residues pruned to eliminate duplicates Z: 7 2.167 1.584 0.306 0.610 0.500 0.167 CB 0.771 7 residues pruned to eliminate duplicates Z: 9 4.724 1.749 0.399 0.151 0.875 0.500 N 1.198 9 residues pruned to eliminate duplicates Z: 7 2.981 1.655 0.444 0.322 0.667 0.333 N 0.930 7 residues pruned to eliminate duplicates Z: 7 3.656 1.775 0.428 0.131 0.833 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 9 4.266 1.624 0.510 0.070 1.000 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 10 4.845 1.632 0.312 0.247 0.889 0.444 N 1.135 8 residues pruned to eliminate duplicates 374 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 10 D: 20 E: 18 F: 19 G: 20 H: 16 I: 11 J: 9 K: 14 L: 10 M: 12 N: 20 O: 40 P: 18 Q: 33 R: 17 S: 45 T: 14 U: 11 CC for partial structure against native data = 24.75 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.586, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.783, Connect. = 0.723 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.729 for dens.mod. cycle 4 = 0.300, Contrast = 0.803, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.806, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.804, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.802, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2923 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 24.395 2.037 0.659 0.808 1.000 0.727 CB 1.665 B: 14 23.989 1.947 1.093 0.886 1.000 0.692 CB 1.178 C: 12 19.121 2.183 0.444 0.860 1.000 0.818 CB 1.344 D: 6 9.907 1.949 0.705 0.588 1.000 0.400 CB 1.225 E: 10 12.773 1.891 0.661 0.461 0.889 0.667 CB 1.586 F: 11 9.684 1.964 0.876 0.571 1.000 0.600 CB 0.776 G: 14 17.029 2.095 0.197 0.910 1.000 1.000 CB 1.336 H: 9 10.548 1.980 -0.040 0.822 1.000 0.500 O 1.484 I: 15 18.907 2.066 0.468 0.883 0.929 0.786 CB 1.298 14 residues pruned to eliminate duplicates J: 14 7.366 1.763 0.598 0.291 0.692 0.538 N 1.325 K: 9 4.459 1.734 0.264 0.324 0.875 0.375 CB 0.998 L: 15 18.207 2.125 0.530 0.827 0.929 0.714 CB 1.215 12 residues pruned to eliminate duplicates M: 15 18.556 1.850 0.978 0.885 1.000 0.857 CB 0.978 15 residues pruned to eliminate duplicates N: 8 9.832 2.098 0.490 0.744 1.000 0.714 CB 0.956 7 residues pruned to eliminate duplicates O: 10 11.558 1.801 0.469 0.823 0.889 0.778 CB 1.238 P: 11 7.949 1.604 0.430 0.675 0.900 0.600 CB 1.036 Q: 12 13.040 2.137 0.474 0.719 0.818 0.455 CB 1.251 12 residues pruned to eliminate duplicates R: 12 15.737 1.736 0.487 0.860 1.000 0.818 N 1.351 10 residues pruned to eliminate duplicates S: 16 18.285 1.903 0.666 0.832 1.000 0.733 CB 1.118 16 residues pruned to eliminate duplicates T: 10 4.742 1.943 0.051 0.486 0.778 0.667 CB 1.010 8 residues pruned to eliminate duplicates U: 9 6.547 1.831 0.387 0.615 0.875 0.500 CB 0.934 V: 6 4.413 1.736 0.873 0.304 0.800 0.600 CB 0.943 W: 16 8.584 1.889 0.303 0.269 0.867 0.467 CB 1.352 X: 12 15.415 1.754 0.448 0.905 1.000 0.909 CB 1.303 12 residues pruned to eliminate duplicates Y: 13 23.701 1.917 0.761 0.903 1.000 0.833 CB 1.444 Z: 9 5.542 1.857 0.485 0.431 0.750 0.625 CB 1.018 6 residues pruned to eliminate duplicates Z: 10 22.522 2.133 0.679 0.899 1.000 0.889 CB 1.499 10 residues pruned to eliminate duplicates Z: 12 5.497 1.710 0.401 0.283 0.727 0.455 CB 1.215 15 residues pruned to eliminate duplicates Z: 9 7.914 2.038 0.132 0.827 0.875 0.750 CB 1.045 Z: 13 9.810 1.795 0.107 0.790 0.917 0.833 CB 1.206 Z: 8 3.895 1.835 0.967 0.534 0.714 0.571 CB 0.552 8 residues pruned to eliminate duplicates Z: 13 23.294 1.953 0.650 0.851 1.000 0.750 CB 1.544 13 residues pruned to eliminate duplicates Z: 16 19.263 1.991 0.290 0.876 1.000 0.733 CB 1.408 15 residues pruned to eliminate duplicates Z: 8 3.571 1.888 0.437 0.401 0.714 0.429 CB 0.773 Z: 25 10.806 1.746 0.553 0.430 0.833 0.708 N 1.049 23 residues pruned to eliminate duplicates Z: 13 12.050 1.628 0.659 0.789 0.917 0.667 CB 1.090 Z: 17 16.589 2.089 0.594 0.724 0.875 0.688 CB 1.163 16 residues pruned to eliminate duplicates Z: 15 20.369 2.078 0.666 0.887 0.929 0.714 CB 1.221 16 residues pruned to eliminate duplicates Z: 13 25.998 1.947 0.716 0.916 1.000 0.833 CB 1.586 13 residues pruned to eliminate duplicates Z: 10 10.950 1.824 0.258 0.825 0.889 0.667 O 1.351 10 residues pruned to eliminate duplicates Z: 8 6.915 1.790 -0.001 0.839 0.857 0.857 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 10.166 1.715 0.850 0.886 0.875 0.500 CB 0.934 Z: 12 10.795 1.839 0.167 0.727 0.909 0.545 CB 1.359 8 residues pruned to eliminate duplicates Z: 15 17.937 2.074 0.486 0.864 0.929 0.786 CB 1.227 15 residues pruned to eliminate duplicates Z: 6 10.686 2.036 0.218 0.771 1.000 0.600 CB 1.517 Z: 7 5.779 1.965 0.005 0.806 1.000 0.667 CB 0.915 Z: 18 8.060 1.863 0.295 0.234 0.824 0.529 CB 1.341 18 residues pruned to eliminate duplicates Z: 18 18.596 1.929 0.728 0.787 0.882 0.706 CB 1.192 17 residues pruned to eliminate duplicates Z: 11 5.874 1.671 0.797 0.391 0.600 0.600 CB 1.157 Z: 7 6.630 1.828 0.230 0.532 0.833 0.500 O 1.400 Z: 11 14.130 1.948 0.162 0.858 1.000 0.700 CB 1.453 11 residues pruned to eliminate duplicates Z: 11 12.584 1.747 0.813 0.857 0.900 0.700 CB 1.029 Z: 21 13.137 1.851 0.549 0.549 0.850 0.650 CB 1.149 5 residues pruned to eliminate duplicates Z: 8 5.533 1.432 0.327 0.860 0.857 0.857 CB 0.945 Z: 6 8.052 2.025 0.722 0.624 1.000 0.800 CB 0.919 Z: 20 18.969 1.821 0.749 0.639 0.947 0.684 CB 1.266 13 residues pruned to eliminate duplicates Z: 6 2.738 1.367 -0.093 0.662 1.000 0.600 CB 0.849 Z: 9 20.907 2.100 0.882 0.881 0.875 0.625 CB 1.548 9 residues pruned to eliminate duplicates Z: 18 17.840 1.912 0.605 0.738 0.941 0.529 CB 1.211 17 residues pruned to eliminate duplicates Z: 9 6.442 1.718 -0.080 0.675 1.000 0.750 O 1.227 9 residues pruned to eliminate duplicates Z: 14 19.198 1.870 0.683 0.898 0.923 0.923 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 5.163 1.876 0.436 0.435 0.800 0.400 N 1.146 6 residues pruned to eliminate duplicates Z: 8 8.818 1.559 0.536 0.894 1.000 1.000 CB 0.999 Z: 10 8.692 1.872 0.760 0.549 0.778 0.444 CB 1.078 9 residues pruned to eliminate duplicates Z: 9 7.660 1.753 0.387 0.757 0.875 0.375 CB 1.013 9 residues pruned to eliminate duplicates Z: 15 8.183 1.588 0.466 0.537 0.929 0.643 CB 0.976 9 residues pruned to eliminate duplicates Z: 17 18.125 1.959 0.123 0.919 1.000 1.000 CB 1.452 16 residues pruned to eliminate duplicates 6 1.507 1.487 0.516 0.298 0.800 0.400 CB 0.468 ? Z: 30 21.053 1.950 0.720 0.587 0.862 0.517 CB 1.244 18 residues pruned to eliminate duplicates Z: 12 8.997 1.713 0.529 0.537 0.818 0.636 O 1.221 11 residues pruned to eliminate duplicates Z: 28 13.330 1.754 0.651 0.465 0.741 0.481 CB 1.240 28 residues pruned to eliminate duplicates Z: 17 11.998 1.939 0.411 0.481 0.875 0.750 CB 1.277 17 residues pruned to eliminate duplicates Z: 7 10.576 2.049 0.395 0.779 0.833 0.667 CB 1.417 7 residues pruned to eliminate duplicates Z: 19 13.569 1.797 0.631 0.558 0.889 0.556 CB 1.160 19 residues pruned to eliminate duplicates Z: 6 5.767 1.674 0.587 0.453 0.800 0.800 N 1.273 Z: 6 6.690 1.578 0.420 0.699 1.000 0.800 N 1.114 Z: 10 10.953 1.783 0.596 0.880 1.000 1.000 CB 0.930 10 residues pruned to eliminate duplicates Z: 11 16.809 1.891 0.364 0.918 1.000 1.000 CB 1.453 12 residues pruned to eliminate duplicates Z: 8 2.925 1.517 0.463 0.470 0.429 0.429 O 1.198 Z: 6 10.942 1.891 0.529 0.800 1.000 1.000 CB 1.302 5 residues pruned to eliminate duplicates Z: 10 12.952 1.943 0.151 0.810 1.000 0.778 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 10.555 1.761 0.416 0.820 1.000 0.833 CB 0.925 11 residues pruned to eliminate duplicates Z: 30 13.641 1.879 0.540 0.348 0.862 0.448 CB 1.197 34 residues pruned to eliminate duplicates Z: 7 4.507 1.404 0.711 0.383 0.833 0.333 O 1.041 Z: 6 5.265 1.605 0.171 0.865 1.000 0.800 CB 0.918 6 residues pruned to eliminate duplicates Z: 7 4.195 1.593 0.312 0.397 0.667 0.500 CB 1.372 7 residues pruned to eliminate duplicates Z: 12 14.079 1.879 0.596 0.886 1.000 0.636 CB 1.021 12 residues pruned to eliminate duplicates Z: 6 3.133 1.829 0.507 0.371 0.800 0.600 CB 0.729 Z: 10 17.000 1.905 0.427 0.905 1.000 0.889 CB 1.484 10 residues pruned to eliminate duplicates Z: 6 2.240 1.740 0.208 0.414 0.800 0.400 CB 0.652 Z: 16 17.232 1.988 0.701 0.834 0.933 0.733 CB 1.057 22 residues pruned to eliminate duplicates Z: 13 6.409 1.418 0.210 0.469 0.917 0.333 CB 1.213 Z: 9 16.646 1.993 0.494 0.912 1.000 1.000 CB 1.400 9 residues pruned to eliminate duplicates Z: 11 24.760 1.959 1.114 0.913 1.000 0.900 CB 1.337 11 residues pruned to eliminate duplicates Z: 13 9.569 1.689 0.077 0.854 0.917 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 12 17.612 1.811 0.987 0.897 1.000 0.818 CB 1.056 12 residues pruned to eliminate duplicates Z: 12 5.284 1.671 0.760 0.302 0.545 0.273 CB 1.239 6 residues pruned to eliminate duplicates Z: 9 7.990 1.691 0.401 0.865 1.000 0.875 CB 0.874 9 residues pruned to eliminate duplicates Z: 10 5.582 1.779 0.256 0.446 0.889 0.667 CB 0.990 10 residues pruned to eliminate duplicates Z: 6 4.904 1.509 0.020 0.835 1.000 1.000 CB 1.068 Z: 6 7.470 1.557 0.652 0.741 1.000 0.800 N 1.047 10 residues pruned to eliminate duplicates Z: 6 4.753 1.925 0.165 0.869 1.000 1.000 CB 0.693 6 residues pruned to eliminate duplicates Z: 7 4.684 1.383 0.549 0.523 0.833 0.667 CB 1.048 Z: 11 15.420 2.000 0.332 0.901 0.900 0.900 CB 1.452 10 residues pruned to eliminate duplicates Z: 7 6.480 1.730 0.215 0.567 1.000 0.333 N 1.179 6 residues pruned to eliminate duplicates Z: 7 12.168 1.813 0.691 0.821 1.000 1.000 CB 1.227 7 residues pruned to eliminate duplicates Z: 12 13.373 1.761 0.931 0.847 0.818 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 17 13.983 1.712 0.386 0.815 1.000 0.750 CB 1.120 Z: 13 8.520 1.701 0.697 0.490 0.833 0.500 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 9.019 1.871 0.181 0.873 1.000 0.667 CB 0.991 12 residues pruned to eliminate duplicates Z: 14 12.406 1.742 0.311 0.881 1.000 0.692 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 5.106 1.917 0.320 0.484 0.875 0.500 CB 0.829 7 residues pruned to eliminate duplicates Z: 11 9.157 1.666 0.507 0.800 1.000 0.600 CB 0.887 10 residues pruned to eliminate duplicates Z: 6 4.580 1.669 0.606 0.397 0.800 0.600 N 1.065 Z: 7 4.507 1.558 0.325 0.453 0.833 0.500 CB 1.123 Z: 6 4.095 1.592 0.245 0.421 0.800 0.200 CB 1.254 Z: 11 6.636 1.921 0.236 0.484 0.900 0.700 CB 0.998 12 residues pruned to eliminate duplicates Z: 10 9.270 1.555 0.547 0.767 0.889 0.556 CB 1.141 Z: 8 4.081 1.744 0.277 0.329 0.714 0.571 CB 1.170 Z: 14 13.734 1.708 1.083 0.781 0.923 0.308 CB 0.905 14 residues pruned to eliminate duplicates Z: 12 7.760 1.811 0.049 0.616 0.909 0.636 CB 1.214 7 residues pruned to eliminate duplicates Z: 9 7.922 1.844 0.436 0.847 0.875 0.750 CB 0.897 Z: 12 8.929 1.619 0.414 0.694 0.818 0.455 CB 1.203 9 residues pruned to eliminate duplicates Z: 8 3.841 1.661 0.361 0.282 0.571 0.429 CB 1.437 Z: 7 4.417 1.879 0.569 0.819 0.833 0.833 CB 0.557 Z: 13 16.977 1.914 0.939 0.882 0.917 0.750 CB 1.042 13 residues pruned to eliminate duplicates Z: 20 11.759 1.803 0.308 0.466 0.947 0.474 CB 1.249 19 residues pruned to eliminate duplicates Z: 12 5.112 1.678 0.140 0.323 0.909 0.545 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 9.909 1.824 0.839 0.700 0.857 0.286 CB 1.085 8 residues pruned to eliminate duplicates Z: 14 17.538 1.788 0.482 0.900 1.000 0.769 O 1.311 14 residues pruned to eliminate duplicates Z: 14 10.473 1.903 0.131 0.785 0.923 0.692 CB 1.138 16 residues pruned to eliminate duplicates Z: 6 7.302 1.608 0.707 0.786 0.800 0.600 N 1.156 6 residues pruned to eliminate duplicates Z: 16 19.099 2.046 0.293 0.914 1.000 0.867 CB 1.319 15 residues pruned to eliminate duplicates Z: 12 14.077 1.946 0.397 0.810 0.909 0.545 CB 1.311 12 residues pruned to eliminate duplicates Z: 9 4.716 1.673 0.555 0.400 0.750 0.500 CB 0.949 6 1.503 1.522 0.303 0.298 0.400 0.400 N 1.061 ? Z: 6 7.923 1.750 0.197 0.789 1.000 0.800 O 1.313 6 residues pruned to eliminate duplicates Z: 7 6.537 1.532 0.391 0.756 1.000 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 3.461 1.449 0.152 0.565 1.000 0.800 CB 0.871 6 residues pruned to eliminate duplicates Z: 7 5.751 1.791 0.249 0.717 1.000 0.833 CB 0.863 5 residues pruned to eliminate duplicates 6 1.949 1.420 0.122 0.311 1.000 0.800 N 0.675 ? Z: 11 3.721 1.573 0.469 0.299 0.800 0.300 CB 0.797 9 residues pruned to eliminate duplicates Z: 6 6.993 1.799 1.345 0.298 0.800 0.600 N 1.161 Z: 6 3.534 1.642 0.828 0.830 1.000 1.000 CB 0.396 Z: 8 6.072 1.730 0.370 0.834 1.000 0.857 CB 0.726 8 residues pruned to eliminate duplicates Z: 10 4.565 1.537 0.560 0.263 0.889 0.556 CB 0.936 Z: 8 2.508 1.641 -0.140 0.330 0.714 0.571 O 1.133 Z: 6 15.656 1.972 0.876 0.858 1.000 1.000 CB 1.393 6 residues pruned to eliminate duplicates Z: 11 18.913 1.884 0.584 0.891 1.000 0.800 CB 1.440 17 residues pruned to eliminate duplicates Z: 18 20.418 1.902 0.812 0.765 0.941 0.412 CB 1.207 18 residues pruned to eliminate duplicates Z: 6 5.166 1.380 0.795 0.628 0.800 0.600 CB 1.033 Z: 6 3.039 1.375 0.635 0.476 1.000 0.800 CB 0.620 Z: 10 3.169 1.603 0.123 0.222 0.667 0.444 N 1.219 Z: 6 4.093 1.856 0.349 0.161 0.800 0.200 N 1.382 5 residues pruned to eliminate duplicates Z: 6 3.913 1.425 0.569 0.787 1.000 0.800 CB 0.608 Z: 9 2.749 1.682 -0.188 0.560 0.875 0.625 CB 0.768 Z: 15 6.873 1.810 0.237 0.304 0.786 0.429 CB 1.299 15 residues pruned to eliminate duplicates Z: 6 4.178 1.341 0.721 0.876 1.000 1.000 N 0.588 6 residues pruned to eliminate duplicates Z: 8 5.975 1.666 0.677 0.329 0.857 0.286 N 1.138 Z: 12 5.777 1.609 0.490 0.227 0.818 0.364 CB 1.221 Z: 7 3.754 1.636 -0.032 0.482 0.833 0.833 CB 1.183 Z: 6 2.269 1.738 0.145 0.323 1.000 0.400 CB 0.620 Z: 10 4.821 1.547 0.525 0.322 0.778 0.444 N 1.065 10 residues pruned to eliminate duplicates Z: 13 20.924 1.960 0.562 0.899 1.000 1.000 CB 1.410 13 residues pruned to eliminate duplicates Z: 8 3.639 1.475 0.255 0.348 1.000 0.571 CB 0.877 Z: 6 3.008 1.394 0.621 0.478 0.800 0.200 N 0.761 Z: 8 4.537 1.642 0.323 0.697 1.000 0.429 CB 0.659 8 residues pruned to eliminate duplicates Z: 17 7.234 1.882 0.556 0.199 0.625 0.562 CB 1.413 17 residues pruned to eliminate duplicates Z: 7 2.778 1.754 0.100 0.351 0.667 0.500 CB 1.036 7 residues pruned to eliminate duplicates Z: 7 5.181 1.741 0.411 0.467 0.833 0.667 CB 1.069 Z: 9 3.058 1.469 0.483 0.282 0.625 0.500 CB 1.016 6 1.338 1.440 1.271 0.296 0.600 0.400 CB 0.383 ? Z: 15 5.646 1.574 0.436 0.383 0.714 0.429 CB 1.058 Z: 13 4.510 1.657 0.205 0.401 0.833 0.333 CB 0.868 Z: 9 6.077 1.816 0.279 0.389 0.875 0.500 CB 1.189 9 residues pruned to eliminate duplicates Z: 10 7.537 1.461 0.948 0.439 0.889 0.444 N 1.057 Z: 10 5.837 1.713 0.528 0.291 0.778 0.556 CB 1.209 8 residues pruned to eliminate duplicates Z: 13 19.997 1.874 0.812 0.883 0.917 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 7 6.314 1.856 0.320 0.833 0.833 0.500 CB 0.947 7 residues pruned to eliminate duplicates Z: 15 4.127 1.671 0.412 0.334 0.643 0.571 CB 0.872 Z: 6 5.404 1.594 0.998 0.491 1.000 0.600 CB 0.766 7 1.470 1.905 -0.017 0.881 1.000 1.000 CB 0.232 ? Z: 6 2.888 1.867 0.360 0.460 0.800 0.600 CB 0.663 Z: 10 10.093 1.614 0.346 0.897 1.000 0.889 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 2.295 1.443 0.103 0.491 0.800 0.600 CB 0.813 Z: 15 4.304 1.595 0.444 0.280 0.714 0.214 N 0.896 15 residues pruned to eliminate duplicates Z: 6 3.359 1.277 0.658 0.381 1.000 0.600 CA 0.805 Z: 6 2.432 1.636 0.238 0.299 0.800 0.400 CB 0.841 Z: 10 6.122 1.645 0.323 0.568 0.889 0.444 CB 0.988 Z: 6 5.496 1.457 0.144 0.811 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 8 4.127 1.519 0.440 0.229 0.857 0.429 CB 1.142 Z: 9 9.332 1.614 0.798 0.696 0.875 0.625 CB 1.087 6 residues pruned to eliminate duplicates Z: 6 3.060 1.337 0.375 0.502 1.000 0.600 CB 0.744 Z: 9 7.122 1.688 0.779 0.351 0.750 0.500 CB 1.315 9 residues pruned to eliminate duplicates Z: 14 11.015 1.894 0.801 0.370 0.769 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 7 8.863 1.763 0.534 0.597 0.833 0.500 O 1.464 7 residues pruned to eliminate duplicates Z: 9 4.620 1.507 0.243 0.254 1.000 0.375 CB 1.156 Z: 12 6.825 1.696 0.330 0.472 0.909 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 15 16.706 1.757 0.667 0.851 0.857 0.571 CB 1.316 15 residues pruned to eliminate duplicates Z: 10 13.576 1.619 0.689 0.904 1.000 1.000 CB 1.179 10 residues pruned to eliminate duplicates Z: 14 5.655 1.544 0.382 0.385 0.769 0.308 N 1.080 Z: 8 8.467 1.773 0.417 0.677 0.857 0.714 CB 1.263 Z: 13 8.862 1.790 0.493 0.370 0.833 0.667 CB 1.320 13 residues pruned to eliminate duplicates Z: 8 3.964 1.673 0.351 0.865 1.000 1.000 CB 0.485 Z: 20 5.551 1.773 0.173 0.346 0.737 0.421 CB 0.982 36 residues pruned to eliminate duplicates 8 1.880 1.539 0.206 0.116 0.714 0.429 O 0.871 ? Z: 11 5.378 1.767 0.261 0.259 0.700 0.400 N 1.437 11 residues pruned to eliminate duplicates Z: 16 6.257 1.743 0.376 0.292 0.733 0.333 CB 1.160 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.812 1.705 1.020 0.547 0.833 0.667 N 1.333 8 residues pruned to eliminate duplicates Z: 6 3.894 1.399 1.086 0.351 0.800 0.600 CB 0.876 6 residues pruned to eliminate duplicates Z: 8 4.646 1.644 0.327 0.348 0.714 0.286 N 1.330 8 residues pruned to eliminate duplicates Z: 6 3.321 1.500 0.177 0.296 1.000 0.600 N 1.057 6 residues pruned to eliminate duplicates Z: 11 11.183 1.865 0.449 0.531 0.900 0.400 CB 1.411 10 residues pruned to eliminate duplicates Z: 6 2.589 1.337 0.456 0.409 0.800 0.600 N 0.818 6 residues pruned to eliminate duplicates Z: 14 5.056 1.784 0.113 0.293 0.846 0.385 CB 1.053 25 residues pruned to eliminate duplicates Z: 7 2.381 1.331 0.988 0.416 0.667 0.333 CB 0.601 7 residues pruned to eliminate duplicates Z: 7 9.785 1.998 0.268 0.574 1.000 0.833 CB 1.468 7 residues pruned to eliminate duplicates Z: 10 9.742 1.674 0.628 0.686 0.889 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 8.985 1.767 0.439 0.685 0.778 0.667 CB 1.278 9 residues pruned to eliminate duplicates Z: 8 8.011 1.886 0.778 0.684 0.571 0.286 CB 1.335 8 residues pruned to eliminate duplicates Z: 10 6.853 1.667 0.487 0.557 0.778 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 11 10.080 1.734 0.400 0.610 0.900 0.600 CB 1.314 10 residues pruned to eliminate duplicates Z: 10 12.394 1.613 0.716 0.729 1.000 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 10 10.173 1.767 0.505 0.617 0.889 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 9 15.070 1.893 0.785 0.677 1.000 0.750 CB 1.340 10 residues pruned to eliminate duplicates Z: 17 19.348 1.987 0.324 0.892 1.000 0.688 CB 1.321 17 residues pruned to eliminate duplicates Z: 10 11.963 1.951 0.328 0.673 0.889 0.556 O 1.475 10 residues pruned to eliminate duplicates Z: 9 9.551 2.054 0.483 0.611 0.750 0.375 N 1.331 9 residues pruned to eliminate duplicates Z: 10 9.857 2.098 0.197 0.556 0.889 0.333 N 1.394 10 residues pruned to eliminate duplicates Z: 16 17.482 1.997 0.652 0.712 0.867 0.467 CB 1.302 16 residues pruned to eliminate duplicates Z: 12 13.660 1.999 0.563 0.820 0.909 0.455 CB 1.099 12 residues pruned to eliminate duplicates Z: 17 12.646 1.901 0.455 0.563 0.875 0.438 CB 1.228 17 residues pruned to eliminate duplicates Z: 17 19.708 2.050 0.502 0.783 0.938 0.562 CB 1.331 17 residues pruned to eliminate duplicates Z: 19 18.819 2.018 0.384 0.758 0.889 0.444 CB 1.420 19 residues pruned to eliminate duplicates Z: 17 21.635 2.089 0.556 0.867 0.875 0.562 CB 1.391 17 residues pruned to eliminate duplicates Z: 15 18.308 2.089 0.498 0.903 0.857 0.714 CB 1.301 15 residues pruned to eliminate duplicates Z: 18 21.252 2.077 0.369 0.830 0.941 0.706 CB 1.448 17 residues pruned to eliminate duplicates Z: 18 25.670 1.980 0.629 0.861 0.941 0.824 CB 1.507 18 residues pruned to eliminate duplicates Z: 18 26.249 1.936 0.621 0.889 1.000 0.882 CB 1.460 18 residues pruned to eliminate duplicates Z: 18 27.046 1.997 0.602 0.870 1.000 0.706 CB 1.496 17 residues pruned to eliminate duplicates Z: 14 21.100 1.939 0.679 0.853 0.923 0.846 CB 1.439 15 residues pruned to eliminate duplicates Z: 12 15.642 1.882 0.272 0.837 1.000 0.909 CB 1.474 23 residues pruned to eliminate duplicates Z: 13 12.258 1.809 0.361 0.683 0.917 0.833 CB 1.325 13 residues pruned to eliminate duplicates Z: 9 13.611 2.137 -0.036 0.918 1.000 1.000 CB 1.648 9 residues pruned to eliminate duplicates Z: 14 14.676 2.032 0.242 0.591 1.000 0.846 CB 1.479 14 residues pruned to eliminate duplicates Z: 14 13.748 1.839 0.271 0.788 0.923 0.692 CB 1.373 12 residues pruned to eliminate duplicates Z: 10 11.021 1.582 0.415 0.778 1.000 0.889 CB 1.285 8 residues pruned to eliminate duplicates Z: 11 13.991 2.000 0.007 0.923 1.000 0.900 CB 1.544 11 residues pruned to eliminate duplicates Z: 17 13.699 1.908 0.496 0.658 0.750 0.688 CB 1.381 17 residues pruned to eliminate duplicates Z: 17 12.185 1.842 0.338 0.571 0.812 0.625 N 1.419 17 residues pruned to eliminate duplicates Z: 18 15.986 1.893 0.402 0.585 0.882 0.588 CB 1.526 18 residues pruned to eliminate duplicates Z: 17 18.057 1.917 0.466 0.640 0.938 0.500 CB 1.503 19 residues pruned to eliminate duplicates Z: 16 17.208 1.711 0.622 0.798 0.933 0.467 CB 1.321 14 residues pruned to eliminate duplicates Z: 8 5.723 1.636 0.715 0.312 0.714 0.429 N 1.330 27 residues pruned to eliminate duplicates Z: 11 9.752 1.854 0.071 0.884 1.000 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 18 10.283 1.812 0.226 0.522 0.941 0.706 CB 1.167 18 residues pruned to eliminate duplicates Z: 18 11.233 1.915 0.206 0.616 0.882 0.471 CB 1.199 18 residues pruned to eliminate duplicates Z: 13 6.426 1.930 0.124 0.647 0.750 0.417 CB 0.994 13 residues pruned to eliminate duplicates Z: 11 10.843 1.942 0.410 0.687 0.900 0.900 CB 1.173 11 residues pruned to eliminate duplicates Z: 14 5.450 1.742 0.369 0.474 0.615 0.385 CB 1.058 14 residues pruned to eliminate duplicates Z: 12 7.996 1.867 0.377 0.720 0.909 0.545 CB 0.845 12 residues pruned to eliminate duplicates Z: 21 10.342 1.865 0.231 0.571 0.900 0.550 CB 1.045 21 residues pruned to eliminate duplicates Z: 11 10.242 1.929 0.171 0.701 0.900 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 16 7.706 1.912 0.319 0.506 0.867 0.400 CB 0.905 16 residues pruned to eliminate duplicates Z: 13 6.539 1.860 0.248 0.668 0.667 0.250 CB 1.044 13 residues pruned to eliminate duplicates Z: 9 2.379 1.419 0.379 0.221 0.625 0.375 CB 0.954 7 residues pruned to eliminate duplicates Z: 13 9.411 1.617 0.269 0.827 0.917 0.667 CB 1.088 13 residues pruned to eliminate duplicates Z: 10 5.194 1.679 0.330 0.367 0.778 0.333 CB 1.149 10 residues pruned to eliminate duplicates Z: 8 4.336 1.824 0.237 0.533 0.714 0.429 CB 0.984 8 residues pruned to eliminate duplicates Z: 10 4.284 1.680 0.269 0.318 0.778 0.444 CB 1.053 18 residues pruned to eliminate duplicates Z: 10 3.025 1.660 0.115 0.242 0.889 0.556 CB 0.826 10 residues pruned to eliminate duplicates Z: 7 2.488 1.605 0.324 0.379 0.500 0.500 CA 1.087 7 residues pruned to eliminate duplicates Z: 12 9.988 1.829 0.130 0.567 1.000 0.818 CB 1.365 12 residues pruned to eliminate duplicates Z: 12 10.838 1.838 0.180 0.562 1.000 0.545 CB 1.418 14 residues pruned to eliminate duplicates Z: 7 9.180 1.715 0.308 0.824 1.000 1.000 N 1.261 7 residues pruned to eliminate duplicates Z: 17 7.133 1.729 0.366 0.363 0.750 0.438 CB 1.166 19 residues pruned to eliminate duplicates Z: 7 11.634 1.719 0.527 0.885 1.000 1.000 O 1.306 6 residues pruned to eliminate duplicates Z: 10 10.900 1.653 0.411 0.671 1.000 0.667 CB 1.330 8 residues pruned to eliminate duplicates Z: 13 10.076 1.630 0.225 0.859 1.000 0.833 CB 1.072 13 residues pruned to eliminate duplicates Z: 16 11.273 1.509 0.481 0.828 0.933 0.600 CB 1.051 13 residues pruned to eliminate duplicates Z: 11 12.450 1.695 0.703 0.902 1.000 0.800 CB 0.973 14 residues pruned to eliminate duplicates Z: 10 8.368 1.659 0.683 0.911 1.000 0.778 CB 0.708 9 residues pruned to eliminate duplicates Z: 11 10.732 1.688 0.655 0.696 0.900 0.600 CB 1.129 13 residues pruned to eliminate duplicates Z: 10 7.500 1.749 0.536 0.695 0.778 0.333 CB 1.001 10 residues pruned to eliminate duplicates Z: 12 9.592 1.671 0.706 0.616 0.909 0.636 CB 1.001 7 residues pruned to eliminate duplicates Z: 7 9.909 1.956 0.731 0.797 1.000 1.000 CB 0.921 7 residues pruned to eliminate duplicates Z: 12 9.165 1.726 0.440 0.710 0.909 0.364 CB 1.011 12 residues pruned to eliminate duplicates Z: 6 2.311 1.633 0.335 0.265 0.800 0.600 CB 0.775 Z: 8 3.420 1.846 -0.097 0.730 0.857 0.571 CB 0.735 14 residues pruned to eliminate duplicates Z: 13 5.700 1.814 0.206 0.661 1.000 0.500 CB 0.648 12 residues pruned to eliminate duplicates Z: 12 10.658 1.741 0.378 0.787 1.000 0.727 CB 1.041 11 residues pruned to eliminate duplicates Z: 12 10.571 1.693 0.533 0.792 1.000 0.636 CB 0.951 12 residues pruned to eliminate duplicates Z: 10 20.182 1.971 0.814 0.896 1.000 0.556 CB 1.348 18 residues pruned to eliminate duplicates Z: 13 15.305 1.882 0.691 0.644 0.917 0.417 N 1.324 13 residues pruned to eliminate duplicates Z: 12 20.308 1.996 1.023 0.671 0.909 0.455 N 1.424 12 residues pruned to eliminate duplicates Z: 11 23.586 2.103 0.802 0.848 1.000 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 11 21.639 2.068 0.488 0.868 1.000 0.600 CB 1.625 11 residues pruned to eliminate duplicates Z: 15 19.319 1.891 0.941 0.596 0.929 0.714 N 1.381 15 residues pruned to eliminate duplicates Z: 11 21.684 1.962 1.061 0.891 0.900 0.700 N 1.355 11 residues pruned to eliminate duplicates Z: 14 14.986 1.890 0.763 0.596 0.923 0.769 CB 1.232 14 residues pruned to eliminate duplicates Z: 15 25.741 1.932 0.717 0.871 1.000 0.714 N 1.513 12 residues pruned to eliminate duplicates Z: 14 21.504 1.914 0.654 0.902 0.923 0.769 CB 1.456 14 residues pruned to eliminate duplicates Z: 18 20.792 1.803 0.759 0.705 0.941 0.882 CB 1.402 18 residues pruned to eliminate duplicates Z: 16 22.228 1.856 0.827 0.705 1.000 0.800 CB 1.404 16 residues pruned to eliminate duplicates Z: 9 6.910 1.846 0.759 0.434 0.750 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 9 7.425 1.633 0.726 0.627 0.875 0.625 N 0.944 9 residues pruned to eliminate duplicates Z: 10 14.156 1.942 0.780 0.428 1.000 0.222 CB 1.470 8 residues pruned to eliminate duplicates Z: 6 4.722 1.590 0.351 0.630 0.800 0.400 N 1.088 6 residues pruned to eliminate duplicates Z: 10 11.969 1.832 0.678 0.436 0.889 0.444 CB 1.559 10 residues pruned to eliminate duplicates Z: 10 9.817 1.795 0.684 0.471 0.889 0.333 CB 1.254 9 residues pruned to eliminate duplicates Z: 7 8.461 1.933 0.360 0.537 0.833 0.167 CB 1.520 7 residues pruned to eliminate duplicates Z: 10 9.665 1.883 0.657 0.477 0.889 0.222 CB 1.189 10 residues pruned to eliminate duplicates Z: 9 13.227 1.998 0.435 0.760 0.875 0.750 CB 1.479 9 residues pruned to eliminate duplicates Z: 11 12.079 1.925 0.402 0.596 0.800 0.500 CB 1.614 11 residues pruned to eliminate duplicates Z: 12 18.394 1.876 0.546 0.823 1.000 0.818 CB 1.446 11 residues pruned to eliminate duplicates Z: 11 16.373 1.887 0.479 0.897 1.000 0.900 CB 1.328 11 residues pruned to eliminate duplicates Z: 10 14.345 1.925 0.453 0.791 0.889 0.667 CB 1.489 10 residues pruned to eliminate duplicates Z: 13 9.375 1.777 0.450 0.545 0.750 0.583 N 1.341 13 residues pruned to eliminate duplicates Z: 10 13.149 1.834 0.369 0.720 1.000 0.778 N 1.431 10 residues pruned to eliminate duplicates Z: 11 18.666 1.907 0.644 0.804 1.000 0.700 CB 1.444 11 residues pruned to eliminate duplicates Z: 14 13.746 1.656 0.740 0.747 1.000 0.538 CB 1.061 14 residues pruned to eliminate duplicates Z: 10 20.251 1.996 0.828 0.855 1.000 0.667 CB 1.365 12 residues pruned to eliminate duplicates Z: 8 7.568 1.872 0.651 0.506 1.000 0.714 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 9.410 2.116 0.328 0.478 1.000 0.667 CB 1.398 7 residues pruned to eliminate duplicates Z: 14 16.155 2.112 0.252 0.583 1.000 0.692 CB 1.566 14 residues pruned to eliminate duplicates Z: 16 14.600 2.036 0.365 0.513 0.933 0.733 N 1.435 16 residues pruned to eliminate duplicates Z: 13 15.942 2.148 0.282 0.561 1.000 0.750 N 1.575 13 residues pruned to eliminate duplicates Z: 15 16.284 2.067 0.424 0.527 1.000 0.643 CB 1.439 22 residues pruned to eliminate duplicates Z: 6 9.002 2.056 0.405 0.721 0.800 0.600 CB 1.426 6 residues pruned to eliminate duplicates Z: 18 13.479 1.945 0.456 0.564 0.824 0.471 N 1.318 18 residues pruned to eliminate duplicates Z: 25 14.840 1.920 0.525 0.473 0.833 0.417 CB 1.276 16 residues pruned to eliminate duplicates Z: 10 17.909 2.042 0.637 0.820 1.000 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 19 16.875 1.939 0.537 0.646 0.944 0.667 CB 1.233 19 residues pruned to eliminate duplicates Z: 19 21.082 2.039 0.500 0.648 0.944 0.833 CB 1.499 19 residues pruned to eliminate duplicates Z: 19 21.829 2.027 0.424 0.686 0.944 0.722 CB 1.591 19 residues pruned to eliminate duplicates Z: 19 22.725 2.048 0.600 0.684 0.944 0.722 CB 1.461 19 residues pruned to eliminate duplicates Z: 19 20.080 2.011 0.540 0.695 0.889 0.833 N 1.439 19 residues pruned to eliminate duplicates Z: 18 11.241 1.910 0.519 0.478 0.765 0.412 N 1.257 18 residues pruned to eliminate duplicates Z: 29 19.235 2.035 0.642 0.554 0.964 0.536 CB 1.070 29 residues pruned to eliminate duplicates Z: 22 21.281 2.000 0.851 0.616 1.000 0.524 CB 1.125 22 residues pruned to eliminate duplicates Z: 29 20.939 2.066 0.557 0.578 0.929 0.643 CB 1.229 21 residues pruned to eliminate duplicates Z: 6 6.101 1.896 0.276 0.484 0.800 0.200 CB 1.433 6 residues pruned to eliminate duplicates Z: 12 8.385 2.041 0.423 0.328 0.909 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 9.213 2.108 0.432 0.373 1.000 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 7 4.090 1.689 0.478 0.391 0.833 0.000 N 0.900 7 residues pruned to eliminate duplicates Z: 19 9.246 1.908 0.429 0.401 0.944 0.444 CB 0.939 19 residues pruned to eliminate duplicates Z: 41 23.002 1.898 0.656 0.426 0.925 0.525 CB 1.351 43 residues pruned to eliminate duplicates Z: 11 11.842 1.798 0.395 0.569 0.900 0.600 CB 1.551 11 residues pruned to eliminate duplicates Z: 11 12.796 2.123 0.276 0.667 1.000 0.500 CB 1.280 11 residues pruned to eliminate duplicates Z: 14 8.548 1.882 0.334 0.537 0.769 0.385 CB 1.183 14 residues pruned to eliminate duplicates Z: 28 20.454 2.005 0.499 0.490 1.000 0.370 CB 1.323 28 residues pruned to eliminate duplicates Z: 18 15.052 1.972 0.439 0.526 0.882 0.353 CB 1.421 18 residues pruned to eliminate duplicates Z: 18 12.727 1.933 0.461 0.483 0.941 0.412 CB 1.181 18 residues pruned to eliminate duplicates Z: 17 19.193 2.028 0.684 0.705 0.875 0.500 CB 1.333 17 residues pruned to eliminate duplicates Z: 19 16.772 2.009 0.494 0.627 0.889 0.611 CB 1.315 19 residues pruned to eliminate duplicates Z: 11 17.969 2.156 0.630 0.770 0.900 0.500 CB 1.415 11 residues pruned to eliminate duplicates Z: 12 12.307 1.970 0.702 0.624 0.909 0.273 CB 1.083 12 residues pruned to eliminate duplicates Z: 12 19.219 2.138 0.883 0.694 1.000 0.273 CB 1.206 12 residues pruned to eliminate duplicates Z: 17 19.275 2.105 0.599 0.683 0.938 0.500 CB 1.292 17 residues pruned to eliminate duplicates Z: 14 18.626 2.186 0.666 0.761 0.923 0.538 CB 1.219 14 residues pruned to eliminate duplicates Z: 27 17.740 1.914 0.565 0.461 0.923 0.385 CB 1.309 27 residues pruned to eliminate duplicates Z: 9 4.586 1.911 0.308 0.462 0.750 0.250 N 0.899 9 residues pruned to eliminate duplicates Z: 15 7.934 1.807 0.516 0.380 0.714 0.429 CB 1.231 26 residues pruned to eliminate duplicates Z: 13 5.791 1.731 0.413 0.306 0.667 0.167 O 1.273 Z: 6 8.330 1.749 0.589 0.403 1.000 0.600 CB 1.485 Z: 6 5.426 1.564 1.205 0.186 0.800 0.400 CA 1.282 6 residues pruned to eliminate duplicates Z: 16 11.669 1.777 0.528 0.496 0.933 0.600 CB 1.194 15 residues pruned to eliminate duplicates Z: 14 15.927 1.724 0.547 0.738 1.000 0.846 O 1.339 14 residues pruned to eliminate duplicates Z: 16 17.389 1.867 0.671 0.484 1.000 0.467 N 1.463 17 residues pruned to eliminate duplicates Z: 13 27.016 1.965 0.864 0.866 1.000 0.833 CB 1.559 13 residues pruned to eliminate duplicates Z: 22 16.056 1.793 0.548 0.538 0.857 0.571 CB 1.420 22 residues pruned to eliminate duplicates Z: 14 14.012 1.739 0.714 0.519 0.923 0.308 N 1.386 14 residues pruned to eliminate duplicates Z: 13 18.957 1.895 0.882 0.583 0.917 0.500 N 1.547 13 residues pruned to eliminate duplicates Z: 19 23.722 1.944 0.734 0.652 0.944 0.778 CB 1.525 19 residues pruned to eliminate duplicates Z: 14 20.445 1.859 0.656 0.830 0.923 0.769 N 1.500 14 residues pruned to eliminate duplicates Z: 16 14.164 1.827 0.546 0.445 0.933 0.333 O 1.468 16 residues pruned to eliminate duplicates Z: 16 7.555 1.764 0.742 0.314 0.600 0.333 CB 1.300 16 residues pruned to eliminate duplicates Z: 18 20.697 1.912 0.772 0.679 0.882 0.588 CB 1.424 18 residues pruned to eliminate duplicates Z: 19 23.039 1.873 1.106 0.656 0.889 0.667 CB 1.340 19 residues pruned to eliminate duplicates Z: 8 4.160 1.763 0.298 0.329 0.571 0.429 O 1.450 8 residues pruned to eliminate duplicates Z: 6 5.683 1.949 0.512 0.437 0.600 0.400 O 1.534 6 residues pruned to eliminate duplicates Z: 8 5.043 1.681 0.691 0.482 0.571 0.429 N 1.195 8 residues pruned to eliminate duplicates Z: 12 14.786 1.899 0.403 0.884 1.000 0.727 CB 1.209 14 residues pruned to eliminate duplicates Z: 12 12.976 1.879 0.450 0.873 0.909 0.818 CB 1.150 12 residues pruned to eliminate duplicates Z: 9 7.519 1.851 0.275 0.566 1.000 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 9.386 1.909 0.254 0.887 1.000 1.000 CB 1.068 8 residues pruned to eliminate duplicates Z: 8 7.752 1.820 0.464 0.621 1.000 0.571 CB 0.981 8 residues pruned to eliminate duplicates Z: 8 7.486 1.734 0.412 0.699 1.000 0.429 CB 0.964 8 residues pruned to eliminate duplicates Z: 6 7.029 1.851 0.546 0.453 0.800 0.600 CB 1.441 Z: 6 3.003 1.654 0.258 0.446 0.800 0.800 N 0.853 6 residues pruned to eliminate duplicates Z: 7 3.830 1.858 0.527 0.459 0.667 0.667 N 0.862 7 residues pruned to eliminate duplicates Z: 27 10.346 1.662 0.348 0.361 0.846 0.346 CB 1.242 33 residues pruned to eliminate duplicates Z: 17 8.536 1.729 0.256 0.376 0.875 0.312 CB 1.282 17 residues pruned to eliminate duplicates Z: 14 7.074 1.742 0.273 0.388 0.769 0.462 CB 1.295 14 residues pruned to eliminate duplicates Z: 9 7.496 1.964 0.327 0.286 0.875 0.375 CB 1.478 9 residues pruned to eliminate duplicates Z: 16 10.469 1.786 0.508 0.350 0.867 0.200 CB 1.363 18 residues pruned to eliminate duplicates Z: 8 4.643 1.861 0.623 0.219 0.571 0.143 CB 1.414 8 residues pruned to eliminate duplicates Z: 6 3.689 1.541 0.178 0.708 1.000 0.400 CB 0.752 5 residues pruned to eliminate duplicates Z: 8 7.254 1.512 0.665 0.771 1.000 0.571 CB 0.857 9 residues pruned to eliminate duplicates Z: 8 4.877 1.575 0.631 0.507 0.714 0.286 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 7.799 2.015 0.510 0.328 1.000 0.400 CB 1.385 7 residues pruned to eliminate duplicates Z: 10 14.141 1.779 0.669 0.841 1.000 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 11 15.113 1.664 1.034 0.736 1.000 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 10 10.698 1.727 0.641 0.639 0.889 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 21 13.153 1.814 0.680 0.536 0.800 0.550 CB 1.165 20 residues pruned to eliminate duplicates Z: 10 12.030 1.792 0.866 0.691 0.889 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 14 9.920 1.870 0.622 0.563 0.769 0.462 N 1.110 14 residues pruned to eliminate duplicates Z: 14 13.475 1.883 0.908 0.487 0.769 0.538 N 1.369 15 residues pruned to eliminate duplicates Z: 13 12.789 1.775 0.772 0.714 0.833 0.750 CB 1.161 13 residues pruned to eliminate duplicates Z: 6 4.558 1.433 0.879 0.182 1.000 0.600 CA 1.110 6 residues pruned to eliminate duplicates Z: 16 13.107 1.861 0.514 0.373 1.000 0.533 N 1.376 16 residues pruned to eliminate duplicates Z: 18 11.133 1.773 0.834 0.454 0.824 0.529 CB 1.057 18 residues pruned to eliminate duplicates Z: 7 3.452 1.529 0.105 0.423 0.833 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 7 4.524 1.902 0.171 0.426 0.667 0.167 CB 1.343 Z: 13 18.365 1.974 1.029 0.896 1.000 0.917 CB 0.948 13 residues pruned to eliminate duplicates Z: 28 16.964 1.886 0.580 0.570 0.963 0.630 CB 1.064 51 residues pruned to eliminate duplicates Z: 13 19.970 1.984 0.780 0.900 1.000 0.917 CB 1.165 13 residues pruned to eliminate duplicates Z: 9 12.415 2.003 1.164 0.768 0.875 0.750 CB 0.913 9 residues pruned to eliminate duplicates Z: 12 10.330 1.869 0.767 0.543 0.818 0.455 CB 1.105 12 residues pruned to eliminate duplicates Z: 8 17.625 2.171 0.898 0.836 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 11 12.464 1.941 0.815 0.689 1.000 0.800 CB 0.941 11 residues pruned to eliminate duplicates Z: 11 12.254 1.994 1.121 0.704 1.000 0.600 CB 0.761 11 residues pruned to eliminate duplicates Z: 11 15.786 1.939 0.917 0.642 0.900 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 21 14.164 2.004 0.651 0.511 0.900 0.600 CB 1.052 21 residues pruned to eliminate duplicates Z: 21 15.452 2.000 0.768 0.555 0.850 0.600 CB 1.090 21 residues pruned to eliminate duplicates Z: 32 12.670 1.831 0.525 0.426 0.871 0.581 CB 1.011 25 residues pruned to eliminate duplicates Z: 7 3.641 1.413 0.593 0.312 0.833 0.500 N 0.975 7 residues pruned to eliminate duplicates Z: 10 9.026 1.914 0.509 0.530 0.889 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 8 9.205 2.130 0.285 0.679 1.000 0.714 CB 1.078 8 residues pruned to eliminate duplicates Z: 8 8.105 2.082 0.343 0.688 1.000 0.714 CB 0.922 8 residues pruned to eliminate duplicates Z: 15 12.665 1.995 0.293 0.590 1.000 0.357 CB 1.204 27 residues pruned to eliminate duplicates Z: 11 8.160 1.707 0.301 0.582 1.000 0.500 CB 1.073 11 residues pruned to eliminate duplicates Z: 15 9.962 1.938 0.206 0.496 0.929 0.429 CB 1.231 15 residues pruned to eliminate duplicates Z: 20 9.859 1.862 0.360 0.474 0.789 0.368 CB 1.161 20 residues pruned to eliminate duplicates Z: 18 9.308 1.924 0.331 0.521 0.824 0.412 CB 1.048 18 residues pruned to eliminate duplicates Z: 21 11.579 1.908 0.440 0.592 0.850 0.600 CB 1.016 21 residues pruned to eliminate duplicates Z: 8 7.936 1.963 0.047 0.748 0.857 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 16 8.936 1.776 0.177 0.486 0.933 0.667 CB 1.199 16 residues pruned to eliminate duplicates Z: 14 9.649 1.832 0.253 0.593 0.846 0.769 CB 1.260 14 residues pruned to eliminate duplicates Z: 15 7.780 1.758 0.314 0.569 0.929 0.714 CB 0.907 15 residues pruned to eliminate duplicates Z: 15 12.316 1.789 0.314 0.909 1.000 0.929 CB 0.994 15 residues pruned to eliminate duplicates Z: 14 11.983 1.742 0.537 0.704 1.000 0.692 CB 1.030 14 residues pruned to eliminate duplicates Z: 6 4.672 1.863 0.807 0.490 0.800 0.400 CB 0.784 6 residues pruned to eliminate duplicates Z: 9 5.277 1.733 0.402 0.576 0.875 0.625 CB 0.815 9 residues pruned to eliminate duplicates Z: 9 7.030 1.613 0.373 0.582 0.875 0.750 N 1.185 9 residues pruned to eliminate duplicates Z: 7 5.856 1.599 0.597 0.671 0.833 0.667 N 0.959 7 residues pruned to eliminate duplicates Z: 7 5.478 1.758 0.613 0.792 0.667 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 6 2.791 1.437 0.074 0.424 0.800 0.600 O 1.095 6 residues pruned to eliminate duplicates Z: 11 12.269 1.785 0.746 0.533 0.900 0.500 CB 1.340 20 residues pruned to eliminate duplicates Z: 7 7.816 1.811 0.260 0.777 0.833 0.833 CA 1.314 7 residues pruned to eliminate duplicates Z: 10 13.327 1.838 0.531 0.646 0.889 0.667 N 1.549 9 residues pruned to eliminate duplicates Z: 7 10.552 1.898 0.746 0.579 0.833 0.667 N 1.445 7 residues pruned to eliminate duplicates Z: 10 15.202 1.923 0.715 0.610 0.889 0.667 CB 1.558 11 residues pruned to eliminate duplicates Z: 8 5.590 1.604 0.137 0.698 1.000 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 6 2.640 1.473 0.422 0.543 1.000 0.600 CB 0.541 6 residues pruned to eliminate duplicates Z: 8 4.466 1.821 0.711 0.101 0.857 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 7 3.883 1.894 0.574 0.100 1.000 0.833 CB 0.887 7 residues pruned to eliminate duplicates Z: 8 3.566 1.718 0.256 0.078 1.000 0.429 CB 1.082 8 residues pruned to eliminate duplicates Z: 11 5.444 1.661 0.302 0.172 0.900 0.600 N 1.317 9 residues pruned to eliminate duplicates 352 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 11 D: 18 E: 20 F: 32 G: 14 H: 12 I: 12 J: 15 K: 11 L: 10 M: 28 N: 51 O: 17 P: 19 Q: 43 R: 11 S: 11 CC for partial structure against native data = 24.26 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.599, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.798, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.803, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.798, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2921 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 14.324 2.051 0.621 0.871 0.833 0.833 CB 1.089 B: 13 22.780 2.066 0.716 0.912 1.000 0.833 CB 1.314 C: 7 6.278 1.689 0.647 0.378 0.833 0.667 CB 1.258 D: 9 8.321 1.913 0.380 0.481 0.875 0.625 CB 1.299 E: 8 6.340 2.020 0.003 0.433 0.857 0.286 CB 1.479 F: 27 13.701 1.938 0.614 0.487 0.731 0.500 CB 1.191 26 residues pruned to eliminate duplicates G: 7 7.380 1.725 0.794 0.576 0.833 0.667 N 1.086 H: 15 19.924 1.795 0.423 0.847 1.000 0.929 O 1.548 I: 14 17.184 2.026 0.980 0.769 0.923 0.692 CB 1.015 13 residues pruned to eliminate duplicates J: 12 19.282 1.980 0.459 0.856 0.909 0.636 CB 1.633 13 residues pruned to eliminate duplicates K: 15 18.333 2.040 0.410 0.893 1.000 0.929 CB 1.223 L: 16 17.070 1.848 0.539 0.777 0.867 0.600 N 1.400 M: 16 20.813 2.094 0.321 0.906 0.933 0.867 CB 1.481 15 residues pruned to eliminate duplicates N: 15 8.196 1.917 0.363 0.317 0.714 0.357 CB 1.436 O: 12 14.460 1.855 0.225 0.876 0.909 0.727 O 1.534 12 residues pruned to eliminate duplicates P: 19 15.800 1.834 0.448 0.803 0.833 0.778 CB 1.292 19 residues pruned to eliminate duplicates Q: 8 6.623 1.937 0.144 0.524 0.714 0.429 O 1.544 8 residues pruned to eliminate duplicates R: 12 14.149 1.735 0.614 0.833 0.909 0.818 CB 1.258 S: 6 3.091 1.495 0.823 0.618 0.800 0.600 N 0.567 T: 14 12.173 1.747 0.223 0.830 1.000 0.846 CB 1.188 U: 10 11.670 1.786 0.527 0.823 0.889 0.556 CB 1.212 10 residues pruned to eliminate duplicates V: 10 3.702 1.909 -0.040 0.430 0.667 0.444 CB 1.085 W: 8 4.471 1.614 0.430 0.438 0.714 0.571 N 1.093 8 residues pruned to eliminate duplicates X: 6 11.605 1.965 0.275 0.862 1.000 1.000 CA 1.521 Y: 9 16.771 2.030 0.634 0.868 0.875 0.750 N 1.493 Z: 11 3.982 1.681 0.198 0.342 0.700 0.600 CB 1.061 Z: 7 11.265 1.915 0.789 0.566 0.833 0.667 CB 1.511 Z: 15 5.307 1.779 0.170 0.306 0.786 0.357 CB 1.077 15 residues pruned to eliminate duplicates Z: 10 17.961 1.726 0.886 0.888 1.000 1.000 O 1.326 9 residues pruned to eliminate duplicates Z: 6 7.433 1.927 0.700 0.588 0.800 0.800 N 1.166 8 residues pruned to eliminate duplicates Z: 6 6.958 2.155 0.359 0.876 1.000 0.800 CB 0.773 Z: 17 10.247 1.746 0.295 0.751 0.875 0.438 CB 1.035 17 residues pruned to eliminate duplicates Z: 10 6.832 1.907 0.425 0.421 0.667 0.556 CB 1.365 Z: 12 11.280 1.789 0.425 0.724 0.909 0.727 CB 1.199 Z: 11 17.261 2.078 0.363 0.912 1.000 1.000 CB 1.365 11 residues pruned to eliminate duplicates Z: 8 6.892 1.833 0.817 0.476 0.714 0.429 N 1.122 7 residues pruned to eliminate duplicates Z: 10 8.988 1.659 0.399 0.817 0.889 0.778 CB 1.103 10 residues pruned to eliminate duplicates Z: 16 22.391 2.031 0.583 0.929 1.000 1.000 CB 1.258 15 residues pruned to eliminate duplicates Z: 10 11.984 1.601 0.743 0.897 1.000 0.889 CB 1.024 Z: 6 10.686 2.028 0.054 0.819 1.000 0.800 CA 1.695 6 residues pruned to eliminate duplicates Z: 12 20.451 1.989 0.465 0.893 0.909 0.727 N 1.671 12 residues pruned to eliminate duplicates Z: 17 21.018 2.001 0.499 0.887 0.938 0.688 CB 1.347 17 residues pruned to eliminate duplicates Z: 15 15.040 1.763 0.441 0.873 0.929 0.857 CB 1.241 14 residues pruned to eliminate duplicates Z: 10 7.583 1.914 0.194 0.574 1.000 0.778 CB 1.029 Z: 11 22.535 2.014 1.189 0.909 0.900 0.700 CB 1.275 10 residues pruned to eliminate duplicates Z: 6 3.883 1.727 -0.278 0.804 0.800 0.600 N 1.335 Z: 12 10.242 1.757 0.537 0.515 0.909 0.455 O 1.239 Z: 12 19.948 1.928 0.661 0.865 0.909 0.909 CB 1.513 Z: 10 11.698 1.855 0.457 0.530 0.889 0.556 CB 1.575 12 residues pruned to eliminate duplicates Z: 15 20.373 1.788 0.617 0.809 1.000 0.643 CB 1.438 15 residues pruned to eliminate duplicates Z: 10 5.510 1.765 0.225 0.460 0.778 0.667 CB 1.138 Z: 28 11.062 1.853 0.494 0.312 0.778 0.370 CB 1.218 13 residues pruned to eliminate duplicates Z: 6 4.818 1.717 0.391 0.761 1.000 0.800 CB 0.715 Z: 13 15.765 2.096 0.528 0.783 0.917 0.833 CB 1.208 13 residues pruned to eliminate duplicates Z: 9 5.805 1.878 0.384 0.455 0.875 0.500 CB 0.945 10 residues pruned to eliminate duplicates Z: 16 20.262 2.039 0.429 0.890 0.933 0.667 CB 1.385 16 residues pruned to eliminate duplicates Z: 7 5.146 1.346 0.865 0.755 1.000 0.833 CB 0.667 Z: 11 17.243 1.873 0.856 0.834 1.000 0.900 CB 1.176 11 residues pruned to eliminate duplicates Z: 12 18.996 2.033 0.767 0.835 0.909 0.818 CB 1.313 12 residues pruned to eliminate duplicates Z: 17 15.930 1.722 0.625 0.879 1.000 0.938 CB 1.032 12 residues pruned to eliminate duplicates Z: 15 18.672 1.929 0.913 0.829 0.929 0.643 CB 1.096 15 residues pruned to eliminate duplicates Z: 10 14.331 2.001 0.222 0.824 1.000 0.556 CB 1.476 10 residues pruned to eliminate duplicates Z: 7 5.984 1.679 0.513 0.720 0.833 0.667 CB 0.946 Z: 7 14.265 1.901 0.837 0.664 1.000 0.667 N 1.432 Z: 9 4.875 2.007 -0.152 0.501 0.875 0.500 CB 1.156 8 residues pruned to eliminate duplicates Z: 13 22.020 1.860 0.827 0.877 1.000 0.750 CB 1.358 36 residues pruned to eliminate duplicates Z: 13 9.819 1.890 0.351 0.421 0.917 0.500 CB 1.315 Z: 9 12.993 1.677 0.776 0.761 1.000 0.625 CB 1.223 Z: 15 11.266 1.939 0.205 0.779 0.857 0.643 CB 1.176 15 residues pruned to eliminate duplicates Z: 7 7.073 1.690 0.552 0.814 1.000 0.667 CB 0.838 Z: 15 10.825 1.736 0.747 0.405 0.786 0.571 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 15.417 2.089 0.508 0.844 1.000 0.857 CB 1.377 8 residues pruned to eliminate duplicates Z: 14 15.514 1.927 0.642 0.884 0.923 0.538 CB 1.064 14 residues pruned to eliminate duplicates Z: 10 8.841 1.619 0.384 0.832 1.000 0.889 CB 0.987 10 residues pruned to eliminate duplicates 8 1.868 1.487 0.087 0.207 0.714 0.429 CB 0.864 ? Z: 10 18.411 1.993 0.783 0.775 1.000 0.667 CB 1.354 10 residues pruned to eliminate duplicates Z: 13 11.576 1.573 0.472 0.866 1.000 0.750 CB 1.057 7 residues pruned to eliminate duplicates Z: 8 5.466 1.539 0.603 0.408 0.857 0.571 CB 1.076 Z: 6 8.049 1.816 0.312 0.755 1.000 0.800 CB 1.203 Z: 17 18.843 1.881 0.313 0.878 0.938 0.875 CB 1.477 17 residues pruned to eliminate duplicates Z: 14 15.682 1.967 0.274 0.602 1.000 0.692 CB 1.576 20 residues pruned to eliminate duplicates Z: 14 16.305 1.720 0.766 0.799 1.000 0.538 N 1.146 14 residues pruned to eliminate duplicates Z: 8 8.980 1.746 0.635 0.682 0.857 0.714 CB 1.173 6 residues pruned to eliminate duplicates Z: 11 12.903 1.969 0.539 0.831 0.900 0.800 CB 1.124 11 residues pruned to eliminate duplicates Z: 9 7.004 1.668 0.606 0.676 0.750 0.375 CB 1.048 9 residues pruned to eliminate duplicates Z: 8 4.920 1.700 0.557 0.518 0.857 0.571 CB 0.805 Z: 18 15.962 1.939 0.025 0.928 0.941 0.882 CB 1.450 18 residues pruned to eliminate duplicates Z: 10 18.852 1.873 0.691 0.747 1.000 0.778 O 1.590 10 residues pruned to eliminate duplicates Z: 16 19.031 2.042 0.291 0.865 1.000 0.933 CB 1.366 16 residues pruned to eliminate duplicates Z: 7 5.056 1.665 0.323 0.745 1.000 0.667 CB 0.753 Z: 8 5.042 1.663 0.470 0.428 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 11 14.838 2.115 0.125 0.904 1.000 1.000 CB 1.404 11 residues pruned to eliminate duplicates Z: 8 5.039 1.546 0.452 0.490 1.000 0.571 CB 0.857 4 residues pruned to eliminate duplicates Z: 17 17.148 1.907 0.684 0.839 0.875 0.625 CB 1.139 17 residues pruned to eliminate duplicates Z: 12 20.197 2.051 0.580 0.928 1.000 1.000 CB 1.317 12 residues pruned to eliminate duplicates Z: 8 5.152 1.552 0.588 0.495 0.714 0.571 N 1.111 Z: 7 6.332 1.725 0.636 0.861 1.000 1.000 CB 0.673 Z: 15 18.427 1.864 0.774 0.830 0.929 0.714 CB 1.205 15 residues pruned to eliminate duplicates Z: 10 7.533 1.711 0.454 0.728 0.889 0.556 CB 0.924 Z: 19 6.809 1.788 0.280 0.282 0.667 0.333 CB 1.346 19 residues pruned to eliminate duplicates Z: 16 11.673 1.651 0.637 0.837 0.800 0.733 CB 1.042 16 residues pruned to eliminate duplicates Z: 11 17.490 1.919 0.581 0.884 1.000 0.900 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 11.149 2.096 0.652 0.842 1.000 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 16 13.088 1.789 0.600 0.713 0.867 0.533 CB 1.123 16 residues pruned to eliminate duplicates Z: 17 18.182 1.804 0.740 0.769 0.938 0.500 CB 1.218 17 residues pruned to eliminate duplicates Z: 8 4.240 1.354 0.709 0.305 0.857 0.429 O 1.004 6 1.865 1.231 1.021 0.384 0.800 0.400 CB 0.474 ? Z: 8 6.981 1.911 0.225 0.451 0.857 0.571 CB 1.383 8 residues pruned to eliminate duplicates Z: 6 4.374 1.227 0.896 0.814 1.000 0.400 CB 0.640 6 residues pruned to eliminate duplicates Z: 14 18.783 1.783 0.625 0.903 1.000 0.846 CB 1.281 14 residues pruned to eliminate duplicates Z: 11 5.700 1.804 0.201 0.832 0.900 0.800 CB 0.694 Z: 17 4.707 1.584 0.595 0.236 0.750 0.312 CB 0.843 Z: 9 6.374 1.934 0.094 0.571 1.000 0.375 CB 0.995 3 residues pruned to eliminate duplicates Z: 10 14.286 1.888 0.252 0.865 1.000 0.889 CB 1.476 10 residues pruned to eliminate duplicates Z: 11 12.161 2.019 0.196 0.807 0.900 0.600 CB 1.353 11 residues pruned to eliminate duplicates Z: 10 16.321 2.171 0.242 0.892 1.000 1.000 CB 1.449 10 residues pruned to eliminate duplicates Z: 21 17.464 2.066 0.436 0.604 0.900 0.600 CB 1.325 51 residues pruned to eliminate duplicates Z: 8 8.821 1.794 0.560 0.458 0.857 0.429 CB 1.451 Z: 11 9.525 1.883 0.577 0.873 1.000 1.000 CB 0.738 27 residues pruned to eliminate duplicates Z: 9 11.392 1.777 0.597 0.877 0.875 0.875 O 1.178 9 residues pruned to eliminate duplicates Z: 7 4.526 1.687 0.332 0.358 0.833 0.500 CB 1.150 Z: 7 7.611 1.779 0.344 0.822 1.000 1.000 CB 0.983 Z: 9 12.225 1.693 0.447 0.867 1.000 0.875 CB 1.291 9 residues pruned to eliminate duplicates Z: 8 14.721 1.812 0.666 0.804 1.000 0.571 CB 1.413 9 residues pruned to eliminate duplicates Z: 10 15.244 1.913 0.920 0.530 0.889 0.444 CB 1.510 Z: 11 18.102 2.010 0.638 0.783 0.900 0.900 CB 1.505 11 residues pruned to eliminate duplicates Z: 7 12.582 1.695 0.833 0.618 1.000 0.667 N 1.479 6 residues pruned to eliminate duplicates Z: 11 10.038 2.056 0.485 0.455 0.900 0.600 CB 1.210 12 residues pruned to eliminate duplicates Z: 8 3.392 1.711 0.563 0.336 0.571 0.429 N 1.004 Z: 6 3.665 1.700 0.361 0.640 0.600 0.600 CB 1.035 Z: 20 6.533 1.636 0.163 0.278 0.842 0.421 CB 1.202 16 residues pruned to eliminate duplicates Z: 6 4.720 1.779 0.265 0.745 1.000 0.800 CB 0.754 6 residues pruned to eliminate duplicates Z: 12 11.332 1.558 0.822 0.826 0.818 0.455 CB 1.110 12 residues pruned to eliminate duplicates Z: 13 12.647 1.863 0.421 0.569 0.917 0.750 N 1.407 13 residues pruned to eliminate duplicates Z: 11 8.521 1.741 0.539 0.763 0.900 0.600 CB 0.885 10 residues pruned to eliminate duplicates Z: 10 19.961 2.152 0.533 0.812 1.000 1.000 CB 1.538 10 residues pruned to eliminate duplicates Z: 11 9.353 1.755 0.604 0.757 0.900 0.800 CB 0.928 10 residues pruned to eliminate duplicates Z: 13 5.746 1.591 0.246 0.768 0.833 0.833 CB 0.792 12 residues pruned to eliminate duplicates Z: 8 5.083 2.059 0.118 0.473 0.714 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 10 9.041 1.719 0.267 0.824 0.889 0.667 N 1.176 Z: 19 7.216 1.687 0.328 0.426 0.833 0.611 CB 0.984 19 residues pruned to eliminate duplicates Z: 7 5.076 1.673 0.316 0.478 1.000 0.833 CB 0.963 Z: 6 6.043 1.440 0.874 0.554 0.800 0.400 CA 1.187 Z: 10 4.302 1.610 0.841 0.278 0.889 0.333 N 0.699 4 residues pruned to eliminate duplicates Z: 10 7.161 1.798 0.433 0.782 0.667 0.333 N 1.084 10 residues pruned to eliminate duplicates Z: 20 11.570 1.640 0.814 0.316 0.842 0.526 CB 1.298 Z: 11 11.970 1.834 0.532 0.836 0.900 0.800 CB 1.121 17 residues pruned to eliminate duplicates Z: 7 12.411 1.944 0.307 0.889 1.000 1.000 CB 1.435 7 residues pruned to eliminate duplicates Z: 9 4.962 1.501 0.300 0.724 0.750 0.500 CB 0.979 9 residues pruned to eliminate duplicates Z: 6 7.683 1.484 0.665 0.852 1.000 1.000 CB 1.029 6 1.076 1.490 0.269 0.437 0.600 0.600 CB 0.452 ? Z: 7 15.638 1.814 1.251 0.861 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 8 6.159 1.832 0.031 0.857 1.000 1.000 CB 0.908 Z: 12 6.015 1.623 0.415 0.406 0.818 0.545 CB 1.064 11 residues pruned to eliminate duplicates Z: 11 10.241 1.833 0.750 0.847 0.900 0.600 CB 0.833 11 residues pruned to eliminate duplicates Z: 10 8.570 1.680 0.595 0.793 1.000 0.778 CB 0.825 11 residues pruned to eliminate duplicates Z: 11 11.510 1.723 0.680 0.880 1.000 0.900 CB 0.911 11 residues pruned to eliminate duplicates Z: 7 4.623 1.523 0.255 0.542 0.833 0.333 N 1.137 7 residues pruned to eliminate duplicates Z: 7 5.052 1.685 0.799 0.776 0.833 0.667 CB 0.640 7 residues pruned to eliminate duplicates Z: 10 7.113 1.744 0.109 0.492 0.889 0.667 O 1.391 10 residues pruned to eliminate duplicates Z: 10 8.928 1.968 0.738 0.690 0.889 0.778 CB 0.822 11 residues pruned to eliminate duplicates Z: 12 10.857 1.712 0.662 0.503 0.909 0.636 CB 1.262 9 residues pruned to eliminate duplicates Z: 11 3.213 1.555 0.545 0.159 0.700 0.700 CB 0.916 Z: 10 7.157 1.602 0.704 0.426 0.778 0.444 CB 1.214 Z: 13 8.597 1.761 0.348 0.440 0.917 0.417 CB 1.213 13 residues pruned to eliminate duplicates Z: 13 4.197 1.604 0.383 0.252 0.667 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 14 5.094 1.582 0.303 0.420 0.615 0.385 N 1.210 Z: 7 4.672 1.515 0.434 0.299 0.833 0.667 N 1.319 7 residues pruned to eliminate duplicates Z: 6 2.251 1.444 1.419 0.290 0.400 0.400 CB 0.913 Z: 6 5.836 1.489 0.416 0.456 1.000 0.600 N 1.295 Z: 9 5.244 1.414 0.555 0.503 0.875 0.750 CB 0.961 Z: 10 7.418 1.426 0.458 0.855 0.889 0.889 N 0.988 Z: 12 8.574 1.659 0.401 0.808 0.909 0.818 CB 0.935 12 residues pruned to eliminate duplicates Z: 8 10.626 1.794 0.477 0.599 1.000 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 11 13.252 1.728 0.727 0.511 1.000 0.700 CB 1.389 Z: 7 7.128 1.322 0.685 0.874 1.000 0.667 CB 0.951 Z: 13 4.113 1.481 0.592 0.202 0.667 0.417 CB 1.077 Z: 12 7.418 1.708 0.710 0.786 0.727 0.545 CB 0.819 13 residues pruned to eliminate duplicates Z: 6 4.108 1.401 0.629 0.488 1.000 0.600 CB 0.815 7 0.760 1.293 1.114 0.860 0.833 0.833 CB 0.100 ? Z: 6 2.046 1.378 0.098 0.274 0.800 0.600 O 0.977 Z: 12 6.005 1.622 0.442 0.454 0.818 0.545 CB 0.992 12 residues pruned to eliminate duplicates Z: 8 9.141 1.744 0.224 0.882 1.000 0.857 CB 1.171 9 residues pruned to eliminate duplicates Z: 7 3.829 1.741 0.572 0.707 0.833 0.667 CB 0.568 7 residues pruned to eliminate duplicates Z: 8 2.840 1.309 0.554 0.332 0.714 0.286 CB 0.889 Z: 9 4.235 1.622 0.617 0.642 0.625 0.375 CB 0.800 7 residues pruned to eliminate duplicates Z: 7 4.532 1.992 -0.119 0.456 1.000 0.333 CB 1.103 7 residues pruned to eliminate duplicates Z: 25 8.884 1.743 0.354 0.306 0.750 0.292 CB 1.271 32 residues pruned to eliminate duplicates Z: 8 5.245 1.619 0.079 0.488 1.000 0.714 CB 1.149 Z: 11 16.516 1.927 0.792 0.703 0.900 0.800 N 1.397 21 residues pruned to eliminate duplicates Z: 7 9.012 2.098 0.376 0.353 1.000 0.667 CB 1.494 7 residues pruned to eliminate duplicates Z: 11 7.745 1.786 0.270 0.786 0.900 0.800 CB 0.933 11 residues pruned to eliminate duplicates Z: 7 4.710 1.446 0.809 0.349 0.833 0.333 N 1.039 6 1.546 1.895 0.114 0.330 0.600 0.400 CB 0.658 ? Z: 7 6.434 1.410 0.571 0.476 1.000 0.833 N 1.215 Z: 7 2.452 1.504 0.747 0.221 0.500 0.167 CB 1.056 Z: 6 3.775 1.611 0.361 0.665 1.000 0.600 CB 0.661 Z: 7 2.919 1.640 0.050 0.461 0.667 0.667 CB 1.080 Z: 6 5.373 1.510 0.914 0.641 0.800 0.800 CA 0.911 6 residues pruned to eliminate duplicates Z: 7 3.940 1.520 0.374 0.293 0.833 0.667 CB 1.167 5 residues pruned to eliminate duplicates Z: 9 4.666 1.691 0.627 0.619 0.875 0.500 CB 0.613 9 residues pruned to eliminate duplicates Z: 10 2.310 1.529 0.354 0.111 0.444 0.222 N 1.369 10 residues pruned to eliminate duplicates Z: 6 4.675 1.394 0.457 0.425 1.000 0.800 CB 1.112 Z: 13 8.466 1.379 0.580 0.876 0.917 0.667 CB 0.889 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 9.917 1.757 0.776 0.374 0.889 0.556 N 1.363 8 residues pruned to eliminate duplicates Z: 6 6.469 1.530 0.697 0.442 1.000 1.000 CB 1.182 6 residues pruned to eliminate duplicates Z: 10 8.061 1.753 0.735 0.433 0.778 0.444 O 1.217 10 residues pruned to eliminate duplicates Z: 9 5.086 1.796 0.259 0.219 0.875 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 11.159 1.924 0.941 0.508 0.750 0.500 CB 1.397 Z: 6 4.042 1.576 0.374 0.495 0.800 0.400 O 1.049 5 residues pruned to eliminate duplicates Z: 6 2.177 1.374 0.764 0.411 0.600 0.600 N 0.735 6 residues pruned to eliminate duplicates Z: 11 6.664 1.777 0.170 0.499 0.800 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 6 3.241 1.329 0.695 0.329 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 8 7.505 1.760 0.375 0.662 0.857 0.429 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 7.458 1.722 0.635 0.600 0.857 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 6.871 1.827 0.579 0.365 0.833 0.500 CB 1.350 7 residues pruned to eliminate duplicates Z: 8 6.388 1.736 0.268 0.608 0.857 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 13 9.427 1.650 0.453 0.530 1.000 0.583 CB 1.102 10 residues pruned to eliminate duplicates Z: 9 15.077 1.693 0.678 0.882 1.000 0.875 CA 1.357 8 residues pruned to eliminate duplicates Z: 9 9.076 1.778 0.414 0.652 0.750 0.500 CB 1.478 9 residues pruned to eliminate duplicates Z: 8 12.707 1.836 0.866 0.750 0.857 0.429 CB 1.308 8 residues pruned to eliminate duplicates Z: 13 10.617 1.671 0.390 0.522 1.000 0.500 CB 1.291 36 residues pruned to eliminate duplicates Z: 18 15.775 1.854 0.356 0.825 0.882 0.471 N 1.302 18 residues pruned to eliminate duplicates Z: 18 17.947 2.058 0.387 0.780 0.824 0.647 CB 1.446 18 residues pruned to eliminate duplicates Z: 18 19.222 2.031 0.210 0.790 0.941 0.647 CB 1.563 18 residues pruned to eliminate duplicates Z: 21 11.606 1.839 0.284 0.544 0.800 0.450 N 1.316 21 residues pruned to eliminate duplicates Z: 28 17.967 1.816 0.524 0.685 0.852 0.519 CB 1.238 34 residues pruned to eliminate duplicates Z: 17 22.448 2.109 0.595 0.748 0.875 0.688 CB 1.528 17 residues pruned to eliminate duplicates Z: 21 16.256 1.957 0.387 0.783 0.900 0.750 CB 1.160 21 residues pruned to eliminate duplicates Z: 17 20.193 2.093 0.516 0.853 0.875 0.812 CB 1.344 17 residues pruned to eliminate duplicates Z: 16 21.153 2.159 0.381 0.911 0.867 0.800 CB 1.498 16 residues pruned to eliminate duplicates Z: 21 16.742 2.018 0.432 0.718 0.800 0.700 CB 1.330 21 residues pruned to eliminate duplicates Z: 19 21.021 1.988 0.498 0.773 0.944 0.667 CB 1.384 19 residues pruned to eliminate duplicates Z: 24 18.212 1.932 0.635 0.705 0.826 0.609 CB 1.208 23 residues pruned to eliminate duplicates Z: 18 25.804 1.982 0.511 0.891 1.000 0.824 CB 1.502 17 residues pruned to eliminate duplicates Z: 18 21.391 1.939 0.569 0.856 0.941 0.647 CB 1.336 18 residues pruned to eliminate duplicates Z: 20 20.767 2.005 0.485 0.724 0.895 0.737 CB 1.460 20 residues pruned to eliminate duplicates Z: 19 25.638 2.045 0.490 0.831 0.944 0.778 CB 1.578 20 residues pruned to eliminate duplicates Z: 7 3.285 1.497 0.406 0.541 1.000 0.500 CB 0.612 Z: 7 2.296 1.186 0.419 0.523 0.833 0.833 N 0.653 6 residues pruned to eliminate duplicates Z: 15 10.137 1.791 0.180 0.701 0.929 0.929 CB 1.150 15 residues pruned to eliminate duplicates Z: 12 17.861 2.184 0.254 0.670 1.000 0.818 CB 1.681 17 residues pruned to eliminate duplicates Z: 11 19.460 1.925 0.534 0.886 1.000 0.800 CB 1.504 11 residues pruned to eliminate duplicates Z: 14 13.785 2.077 0.286 0.500 1.000 0.769 CB 1.430 14 residues pruned to eliminate duplicates Z: 17 18.686 2.023 0.528 0.576 0.938 0.562 CB 1.499 17 residues pruned to eliminate duplicates Z: 19 13.150 1.947 0.422 0.480 0.889 0.556 CB 1.286 19 residues pruned to eliminate duplicates Z: 18 14.947 2.007 0.400 0.557 1.000 0.647 CB 1.220 18 residues pruned to eliminate duplicates Z: 17 16.185 2.008 0.530 0.535 0.938 0.625 CB 1.357 17 residues pruned to eliminate duplicates Z: 18 17.883 1.969 0.566 0.511 0.941 0.529 CB 1.479 18 residues pruned to eliminate duplicates Z: 16 18.680 1.999 0.672 0.579 0.867 0.600 CB 1.543 16 residues pruned to eliminate duplicates Z: 17 17.558 1.990 0.515 0.603 0.938 0.688 CB 1.408 17 residues pruned to eliminate duplicates Z: 19 16.299 1.939 0.389 0.583 0.944 0.722 CB 1.395 19 residues pruned to eliminate duplicates Z: 16 9.526 1.717 0.571 0.330 0.933 0.467 CB 1.177 16 residues pruned to eliminate duplicates Z: 18 12.532 1.804 0.325 0.416 0.941 0.588 CB 1.474 18 residues pruned to eliminate duplicates Z: 8 4.146 1.695 0.488 0.239 0.714 0.143 CB 1.176 Z: 8 3.057 1.330 0.671 0.373 0.857 0.286 N 0.694 8 residues pruned to eliminate duplicates Z: 18 10.827 1.933 0.343 0.616 0.824 0.647 CB 1.101 20 residues pruned to eliminate duplicates Z: 7 4.643 1.435 0.534 0.464 0.833 0.667 N 1.072 7 residues pruned to eliminate duplicates Z: 19 12.281 1.920 0.259 0.528 0.833 0.556 CB 1.398 19 residues pruned to eliminate duplicates Z: 12 7.073 1.979 0.226 0.398 0.818 0.364 CB 1.196 11 residues pruned to eliminate duplicates Z: 15 12.414 2.021 0.056 0.798 0.929 0.714 CB 1.290 15 residues pruned to eliminate duplicates Z: 18 14.605 1.955 0.345 0.562 0.882 0.471 CB 1.437 18 residues pruned to eliminate duplicates Z: 20 12.528 1.887 0.373 0.582 0.895 0.526 CB 1.147 20 residues pruned to eliminate duplicates Z: 13 16.078 2.092 0.381 0.795 0.917 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 19 11.229 1.841 0.327 0.507 0.889 0.444 CB 1.210 19 residues pruned to eliminate duplicates Z: 12 15.849 1.958 0.381 0.769 0.909 0.727 CB 1.532 12 residues pruned to eliminate duplicates Z: 16 11.924 1.991 0.319 0.710 0.733 0.533 CB 1.321 16 residues pruned to eliminate duplicates Z: 14 11.843 2.031 0.374 0.677 0.769 0.462 CB 1.301 14 residues pruned to eliminate duplicates Z: 20 12.751 1.974 0.333 0.604 0.789 0.474 CB 1.276 21 residues pruned to eliminate duplicates Z: 12 15.290 1.977 0.454 0.820 0.909 0.636 N 1.336 12 residues pruned to eliminate duplicates Z: 17 11.840 1.885 0.724 0.673 0.812 0.438 CB 0.956 17 residues pruned to eliminate duplicates Z: 15 11.325 1.811 0.722 0.444 0.786 0.357 CB 1.309 15 residues pruned to eliminate duplicates Z: 22 16.928 1.952 0.453 0.550 0.857 0.476 CB 1.446 21 residues pruned to eliminate duplicates Z: 8 4.839 1.620 0.285 0.435 0.857 0.286 N 1.096 17 residues pruned to eliminate duplicates Z: 10 6.966 1.664 0.030 0.743 0.778 0.444 N 1.402 20 residues pruned to eliminate duplicates Z: 7 5.190 1.841 0.142 0.347 0.833 0.333 CB 1.427 7 residues pruned to eliminate duplicates Z: 8 6.334 1.774 0.024 0.360 1.000 0.286 CA 1.533 7 residues pruned to eliminate duplicates Z: 7 5.917 1.904 0.058 0.518 0.833 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 15 13.447 1.899 0.339 0.516 0.929 0.786 N 1.500 15 residues pruned to eliminate duplicates Z: 8 6.652 1.783 -0.043 0.714 0.857 0.571 CB 1.416 8 residues pruned to eliminate duplicates Z: 14 15.298 2.017 0.313 0.490 1.000 0.692 N 1.619 15 residues pruned to eliminate duplicates Z: 7 10.637 1.866 0.758 0.872 0.667 0.667 N 1.448 7 residues pruned to eliminate duplicates Z: 15 8.109 1.827 0.468 0.363 0.714 0.500 CB 1.310 15 residues pruned to eliminate duplicates Z: 17 10.170 1.668 0.431 0.527 0.875 0.562 N 1.185 17 residues pruned to eliminate duplicates Z: 15 12.039 1.922 0.398 0.479 0.786 0.429 CB 1.558 15 residues pruned to eliminate duplicates Z: 10 6.564 1.732 0.290 0.375 0.889 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 12 10.913 1.626 0.536 0.777 1.000 0.727 CB 1.032 17 residues pruned to eliminate duplicates Z: 11 12.441 1.698 0.250 0.852 1.000 0.700 CB 1.370 11 residues pruned to eliminate duplicates Z: 14 12.870 1.619 0.279 0.858 0.923 0.846 CB 1.375 12 residues pruned to eliminate duplicates Z: 9 14.790 1.799 0.462 0.805 1.000 0.750 N 1.523 9 residues pruned to eliminate duplicates Z: 9 15.581 1.863 0.500 0.783 1.000 0.750 N 1.536 9 residues pruned to eliminate duplicates Z: 9 4.991 1.658 0.449 0.438 0.875 0.250 CB 0.895 9 residues pruned to eliminate duplicates Z: 10 9.403 1.864 0.486 0.539 0.889 0.444 CB 1.225 10 residues pruned to eliminate duplicates Z: 11 12.628 1.844 0.529 0.723 0.900 0.600 CB 1.288 11 residues pruned to eliminate duplicates Z: 10 13.137 1.841 0.757 0.806 0.889 0.778 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 10.771 1.788 0.677 0.654 0.889 0.556 N 1.167 10 residues pruned to eliminate duplicates Z: 9 6.778 1.877 0.372 0.606 0.875 0.500 CB 0.962 9 residues pruned to eliminate duplicates Z: 11 9.319 1.717 0.646 0.591 1.000 0.400 CB 0.956 12 residues pruned to eliminate duplicates Z: 8 10.845 1.879 0.571 0.838 1.000 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 13 6.834 1.741 0.469 0.488 0.833 0.500 CB 0.937 13 residues pruned to eliminate duplicates Z: 11 6.406 1.742 0.672 0.469 0.800 0.500 CB 0.897 11 residues pruned to eliminate duplicates Z: 15 9.777 1.777 0.422 0.630 0.929 0.500 CB 0.986 16 residues pruned to eliminate duplicates Z: 11 10.349 1.543 0.602 0.789 0.900 0.800 CB 1.141 11 residues pruned to eliminate duplicates Z: 20 8.144 1.760 0.566 0.397 0.737 0.421 CB 1.025 20 residues pruned to eliminate duplicates Z: 12 9.522 1.773 0.730 0.678 0.909 0.636 CB 0.873 12 residues pruned to eliminate duplicates Z: 12 16.450 1.940 0.668 0.706 0.909 0.455 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 15.760 1.875 0.883 0.660 0.833 0.583 N 1.333 13 residues pruned to eliminate duplicates Z: 10 14.862 2.054 0.782 0.779 0.778 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 13 18.856 1.901 0.752 0.757 1.000 0.750 N 1.301 13 residues pruned to eliminate duplicates Z: 10 20.572 2.045 0.714 0.786 1.000 0.778 N 1.521 11 residues pruned to eliminate duplicates Z: 11 21.295 2.034 0.580 0.885 1.000 0.800 N 1.514 11 residues pruned to eliminate duplicates Z: 14 19.184 1.937 0.671 0.798 0.923 0.615 CB 1.373 14 residues pruned to eliminate duplicates Z: 12 11.812 1.745 0.853 0.873 0.818 0.636 CB 0.981 12 residues pruned to eliminate duplicates Z: 13 18.232 1.836 0.810 0.838 0.917 0.750 CB 1.291 13 residues pruned to eliminate duplicates Z: 15 19.816 1.882 0.659 0.790 0.929 0.714 CB 1.415 12 residues pruned to eliminate duplicates Z: 16 20.362 1.867 0.710 0.804 1.000 0.733 CB 1.263 14 residues pruned to eliminate duplicates Z: 15 16.792 1.852 0.775 0.824 0.857 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 10 11.763 1.800 0.799 0.461 0.889 0.333 CB 1.416 10 residues pruned to eliminate duplicates Z: 13 10.120 1.689 1.052 0.387 0.750 0.333 CB 1.267 9 residues pruned to eliminate duplicates Z: 6 6.172 1.789 0.767 0.508 0.800 0.400 N 1.083 6 residues pruned to eliminate duplicates Z: 9 11.466 1.900 0.945 0.464 1.000 0.500 CB 1.138 13 residues pruned to eliminate duplicates Z: 7 10.437 1.790 0.773 0.680 0.833 0.500 N 1.365 7 residues pruned to eliminate duplicates Z: 20 13.160 1.786 0.858 0.329 0.842 0.368 CB 1.304 17 residues pruned to eliminate duplicates Z: 7 6.562 1.951 0.665 0.400 0.667 0.167 CB 1.375 7 residues pruned to eliminate duplicates Z: 11 11.108 1.915 0.920 0.357 0.800 0.200 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 11.929 1.820 0.395 0.719 0.900 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 12 14.613 1.788 0.638 0.735 0.909 0.727 CB 1.340 12 residues pruned to eliminate duplicates Z: 11 15.679 1.792 0.536 0.816 1.000 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 12 13.988 1.677 0.705 0.753 0.909 0.455 O 1.295 12 residues pruned to eliminate duplicates Z: 12 13.073 1.789 0.661 0.567 0.818 0.636 N 1.520 12 residues pruned to eliminate duplicates Z: 10 11.892 1.905 0.204 0.838 0.889 0.778 CB 1.454 11 residues pruned to eliminate duplicates Z: 10 16.147 1.884 0.415 0.899 1.000 0.889 O 1.444 10 residues pruned to eliminate duplicates Z: 12 16.564 1.773 0.626 0.801 1.000 0.818 CB 1.332 12 residues pruned to eliminate duplicates Z: 12 9.505 1.878 0.524 0.421 0.818 0.636 CB 1.330 10 residues pruned to eliminate duplicates Z: 6 3.073 1.659 0.993 0.390 0.600 0.400 CB 0.778 6 residues pruned to eliminate duplicates Z: 8 8.736 1.895 0.834 0.520 1.000 0.571 CB 0.932 10 residues pruned to eliminate duplicates Z: 8 6.120 1.761 0.738 0.498 1.000 0.571 CB 0.757 8 residues pruned to eliminate duplicates Z: 11 7.028 1.921 0.293 0.351 1.000 0.500 CB 1.051 11 residues pruned to eliminate duplicates Z: 14 13.142 1.998 0.530 0.627 1.000 0.769 CB 1.058 14 residues pruned to eliminate duplicates Z: 13 11.318 2.042 0.483 0.540 0.917 0.750 CB 1.131 13 residues pruned to eliminate duplicates Z: 13 13.759 2.046 0.769 0.516 0.917 0.667 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 10.015 2.050 0.200 0.588 0.833 0.750 CB 1.296 13 residues pruned to eliminate duplicates Z: 16 8.270 1.873 0.628 0.374 0.667 0.467 CB 1.202 16 residues pruned to eliminate duplicates Z: 15 13.541 2.004 0.616 0.499 0.786 0.500 N 1.424 15 residues pruned to eliminate duplicates Z: 19 15.327 1.938 0.584 0.559 0.889 0.611 CB 1.250 20 residues pruned to eliminate duplicates Z: 10 15.920 1.755 0.660 0.848 1.000 0.667 O 1.351 10 residues pruned to eliminate duplicates Z: 20 23.157 1.986 0.691 0.730 0.947 0.895 CB 1.358 19 residues pruned to eliminate duplicates Z: 13 13.369 1.675 0.587 0.690 0.917 0.500 O 1.331 13 residues pruned to eliminate duplicates Z: 20 15.536 1.912 0.483 0.685 0.947 0.632 CB 1.119 20 residues pruned to eliminate duplicates Z: 8 10.058 1.782 0.395 0.813 1.000 0.429 CB 1.165 8 residues pruned to eliminate duplicates Z: 20 7.767 1.673 0.691 0.259 0.789 0.368 CB 1.051 20 residues pruned to eliminate duplicates Z: 6 5.197 1.715 0.888 0.361 0.800 0.400 CA 1.042 6 residues pruned to eliminate duplicates Z: 20 10.074 1.753 0.521 0.372 0.789 0.526 CB 1.259 20 residues pruned to eliminate duplicates Z: 18 6.970 1.791 0.536 0.249 0.588 0.235 N 1.395 18 residues pruned to eliminate duplicates Z: 16 15.364 1.736 0.660 0.518 1.000 0.600 O 1.351 16 residues pruned to eliminate duplicates Z: 13 14.825 1.734 0.725 0.517 1.000 0.750 N 1.407 16 residues pruned to eliminate duplicates Z: 12 18.826 1.983 0.674 0.913 0.909 0.818 CB 1.331 12 residues pruned to eliminate duplicates Z: 12 22.290 1.960 0.827 0.884 1.000 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 13 20.257 1.909 0.611 0.842 1.000 0.667 CB 1.416 12 residues pruned to eliminate duplicates Z: 11 18.559 2.016 0.744 0.858 1.000 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 19 19.397 1.896 0.774 0.614 0.889 0.389 CB 1.374 19 residues pruned to eliminate duplicates Z: 18 20.360 1.900 0.884 0.638 0.882 0.588 CB 1.374 19 residues pruned to eliminate duplicates Z: 12 20.899 1.982 0.711 0.869 0.909 0.818 CB 1.492 13 residues pruned to eliminate duplicates Z: 11 17.627 1.966 0.528 0.855 1.000 0.800 N 1.369 11 residues pruned to eliminate duplicates Z: 18 16.846 1.874 0.624 0.616 0.882 0.706 N 1.364 18 residues pruned to eliminate duplicates Z: 20 17.714 1.884 0.582 0.572 0.842 0.474 N 1.511 20 residues pruned to eliminate duplicates Z: 16 8.230 1.956 -0.011 0.303 1.000 0.467 CB 1.367 20 residues pruned to eliminate duplicates Z: 6 5.016 1.636 1.132 0.196 0.800 0.400 N 1.155 6 residues pruned to eliminate duplicates Z: 11 7.795 2.226 0.048 0.344 0.900 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 7.100 2.092 0.271 0.312 0.917 0.417 CB 1.036 13 residues pruned to eliminate duplicates Z: 33 13.636 1.857 0.438 0.413 0.812 0.375 CB 1.216 47 residues pruned to eliminate duplicates Z: 6 7.050 2.115 0.141 0.497 0.800 0.400 N 1.638 6 residues pruned to eliminate duplicates Z: 13 8.714 2.138 0.304 0.366 0.917 0.583 CB 1.136 13 residues pruned to eliminate duplicates Z: 16 11.150 2.021 0.341 0.425 0.933 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 7 6.241 2.094 0.052 0.315 0.833 0.667 O 1.703 7 residues pruned to eliminate duplicates Z: 16 10.450 1.866 0.685 0.261 0.867 0.333 CB 1.301 16 residues pruned to eliminate duplicates Z: 21 12.795 1.967 0.514 0.317 0.950 0.550 CB 1.238 15 residues pruned to eliminate duplicates Z: 8 5.648 1.558 0.786 0.494 0.857 0.571 N 0.900 9 residues pruned to eliminate duplicates Z: 16 17.713 1.961 0.498 0.813 1.000 0.733 CB 1.186 6 residues pruned to eliminate duplicates Z: 12 9.062 1.919 0.164 0.788 0.909 0.545 CB 1.045 12 residues pruned to eliminate duplicates Z: 13 14.608 2.126 0.513 0.640 0.917 0.583 CB 1.255 13 residues pruned to eliminate duplicates Z: 29 15.828 2.063 0.378 0.559 0.929 0.607 CB 1.071 15 residues pruned to eliminate duplicates Z: 17 15.139 2.038 0.326 0.709 0.875 0.625 CB 1.324 17 residues pruned to eliminate duplicates Z: 25 18.731 2.030 0.546 0.563 0.958 0.625 CB 1.195 25 residues pruned to eliminate duplicates Z: 14 12.934 1.954 0.766 0.658 0.923 0.231 CB 0.972 14 residues pruned to eliminate duplicates Z: 15 22.719 2.149 0.670 0.770 1.000 0.500 CB 1.333 28 residues pruned to eliminate duplicates Z: 18 18.970 1.887 0.602 0.776 0.941 0.765 CB 1.267 18 residues pruned to eliminate duplicates Z: 16 22.440 2.125 0.758 0.750 0.933 0.600 CB 1.330 16 residues pruned to eliminate duplicates Z: 21 16.772 1.921 0.484 0.649 0.950 0.500 CB 1.205 21 residues pruned to eliminate duplicates Z: 22 17.184 1.955 0.552 0.561 0.905 0.524 CB 1.288 23 residues pruned to eliminate duplicates Z: 13 22.117 1.962 0.993 0.804 1.000 0.833 CB 1.252 11 residues pruned to eliminate duplicates Z: 11 20.799 2.047 0.638 0.851 1.000 0.900 CB 1.451 11 residues pruned to eliminate duplicates Z: 21 19.705 2.039 0.749 0.532 0.900 0.450 CB 1.331 17 residues pruned to eliminate duplicates Z: 18 23.753 1.987 0.756 0.705 1.000 0.706 CB 1.371 18 residues pruned to eliminate duplicates Z: 20 17.890 2.064 0.600 0.590 0.947 0.579 CB 1.204 20 residues pruned to eliminate duplicates Z: 17 4.917 1.661 0.365 0.166 0.688 0.375 N 1.183 Z: 7 3.620 1.342 0.827 0.293 0.667 0.333 CA 1.141 6 residues pruned to eliminate duplicates Z: 6 4.075 1.800 0.137 0.470 1.000 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 6 8.330 2.168 0.325 0.414 1.000 0.800 CB 1.419 6 residues pruned to eliminate duplicates Z: 11 5.082 1.889 0.105 0.331 0.800 0.300 CB 1.158 15 residues pruned to eliminate duplicates Z: 6 4.197 1.336 0.443 0.343 1.000 0.600 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 5.967 1.725 0.814 0.795 0.625 0.625 CB 0.833 9 residues pruned to eliminate duplicates Z: 8 3.744 1.808 -0.082 0.288 0.857 0.429 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 5.708 1.741 0.593 0.358 0.889 0.556 CB 0.900 10 residues pruned to eliminate duplicates Z: 17 16.926 1.847 0.840 0.632 0.938 0.688 CB 1.173 17 residues pruned to eliminate duplicates Z: 10 8.653 1.751 0.529 0.849 0.889 0.778 CB 0.898 10 residues pruned to eliminate duplicates Z: 18 14.320 1.843 0.724 0.562 0.882 0.647 CB 1.166 18 residues pruned to eliminate duplicates Z: 14 8.904 1.659 0.528 0.470 0.846 0.615 CB 1.187 14 residues pruned to eliminate duplicates Z: 9 4.798 1.903 0.415 0.245 0.750 0.375 CB 1.128 9 residues pruned to eliminate duplicates Z: 13 13.066 1.884 0.846 0.445 0.833 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 25 15.703 1.899 0.704 0.403 0.833 0.375 CB 1.316 25 residues pruned to eliminate duplicates Z: 21 10.933 1.757 0.688 0.362 0.800 0.300 CB 1.196 21 residues pruned to eliminate duplicates Z: 15 13.120 1.928 0.625 0.420 0.929 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 14 11.444 1.909 0.549 0.375 0.923 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 13 13.494 1.841 0.882 0.524 0.833 0.500 N 1.317 13 residues pruned to eliminate duplicates Z: 14 10.080 1.849 0.485 0.457 0.769 0.538 CB 1.383 14 residues pruned to eliminate duplicates Z: 16 11.774 1.860 0.444 0.357 0.933 0.467 CB 1.415 16 residues pruned to eliminate duplicates Z: 17 11.595 1.844 0.603 0.402 0.875 0.438 CB 1.242 17 residues pruned to eliminate duplicates Z: 12 13.374 1.978 0.611 0.633 0.909 0.636 N 1.229 12 residues pruned to eliminate duplicates Z: 6 7.093 1.923 0.507 0.618 1.000 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 13 16.025 2.006 0.556 0.786 0.917 0.583 CB 1.258 13 residues pruned to eliminate duplicates Z: 15 16.350 2.014 0.533 0.764 0.929 0.857 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 16.872 1.998 0.883 0.667 0.846 0.769 CB 1.260 14 residues pruned to eliminate duplicates Z: 15 18.460 1.989 0.813 0.780 0.929 0.714 CB 1.151 15 residues pruned to eliminate duplicates Z: 11 17.162 1.994 0.808 0.691 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 18.746 2.102 0.846 0.778 1.000 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 10 21.015 2.158 0.902 0.749 1.000 0.667 CB 1.366 10 residues pruned to eliminate duplicates Z: 11 16.451 2.047 0.891 0.695 0.900 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 15 14.805 1.805 1.031 0.574 0.857 0.571 CB 1.173 15 residues pruned to eliminate duplicates Z: 11 12.894 2.110 0.904 0.627 0.700 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 14 19.415 1.939 1.011 0.744 1.000 0.769 CB 1.110 14 residues pruned to eliminate duplicates Z: 12 13.303 2.004 0.596 0.600 0.818 0.727 CB 1.393 12 residues pruned to eliminate duplicates Z: 26 17.371 1.863 0.542 0.623 0.920 0.560 CB 1.171 23 residues pruned to eliminate duplicates Z: 6 3.859 1.575 0.882 0.281 0.800 0.400 N 0.931 6 residues pruned to eliminate duplicates Z: 15 9.494 1.923 0.373 0.473 0.857 0.500 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 8.920 1.691 0.847 0.563 0.889 0.556 N 1.008 19 residues pruned to eliminate duplicates Z: 20 14.514 1.726 0.385 0.744 1.000 0.842 CB 1.119 20 residues pruned to eliminate duplicates Z: 16 10.443 1.889 0.317 0.483 0.933 0.267 CB 1.182 16 residues pruned to eliminate duplicates Z: 19 9.197 1.613 0.627 0.620 0.833 0.611 CB 0.885 19 residues pruned to eliminate duplicates Z: 9 4.751 1.713 0.198 0.795 1.000 0.500 CB 0.632 9 residues pruned to eliminate duplicates Z: 17 9.397 1.738 0.345 0.690 0.875 0.562 CB 0.965 17 residues pruned to eliminate duplicates Z: 9 7.423 1.791 0.459 0.779 1.000 0.375 CB 0.785 9 residues pruned to eliminate duplicates Z: 13 11.576 1.816 0.532 0.737 0.917 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 12 13.681 1.753 0.846 0.617 1.000 0.909 CB 1.142 12 residues pruned to eliminate duplicates Z: 14 14.684 1.808 0.649 0.824 1.000 0.769 CB 1.031 14 residues pruned to eliminate duplicates Z: 12 13.523 1.883 0.686 0.811 1.000 0.727 CB 0.979 12 residues pruned to eliminate duplicates Z: 7 3.536 1.617 0.411 0.429 0.833 0.667 CB 0.817 7 residues pruned to eliminate duplicates Z: 7 7.133 1.839 0.036 0.873 1.000 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 9 10.138 1.740 0.695 0.691 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 7 3.906 1.365 0.797 0.734 0.833 0.833 O 0.632 6 residues pruned to eliminate duplicates Z: 18 19.709 1.609 0.941 0.900 1.000 0.941 CB 1.093 18 residues pruned to eliminate duplicates Z: 6 5.934 1.565 0.582 0.648 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 17 8.964 1.624 0.441 0.383 0.812 0.312 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 12.309 1.739 0.540 0.791 1.000 0.667 N 1.454 7 residues pruned to eliminate duplicates Z: 8 9.304 1.978 0.257 0.550 0.857 0.429 CB 1.572 8 residues pruned to eliminate duplicates Z: 7 6.076 1.977 -0.056 0.476 0.833 0.167 CA 1.634 7 residues pruned to eliminate duplicates Z: 12 7.977 1.698 0.505 0.486 0.818 0.455 N 1.168 12 residues pruned to eliminate duplicates Z: 8 10.917 1.934 0.594 0.559 0.857 0.571 CA 1.475 8 residues pruned to eliminate duplicates Z: 9 10.328 1.834 0.433 0.543 0.875 0.500 CB 1.523 9 residues pruned to eliminate duplicates Z: 17 4.275 1.451 0.473 0.136 0.812 0.312 N 0.968 Z: 9 9.687 1.758 0.651 0.680 1.000 0.625 CB 1.000 15 residues pruned to eliminate duplicates Z: 7 4.757 1.606 0.197 0.812 0.833 0.833 CB 0.924 7 residues pruned to eliminate duplicates Z: 9 8.072 1.752 0.340 0.672 0.875 0.625 CB 1.185 9 residues pruned to eliminate duplicates Z: 11 6.319 1.738 0.238 0.539 0.800 0.300 CB 1.117 11 residues pruned to eliminate duplicates Z: 6 7.970 1.773 0.680 0.813 0.800 0.600 CB 1.139 6 residues pruned to eliminate duplicates 393 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 13 E: 10 F: 9 G: 18 H: 17 I: 32 J: 17 K: 14 L: 16 M: 16 N: 23 O: 12 P: 21 Q: 51 R: 11 S: 19 T: 27 U: 13 V: 18 W: 17 CC for partial structure against native data = 26.80 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.593, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.800, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.809, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.810, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.810, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.806, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.804, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2856 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 22.813 2.263 0.293 0.880 1.000 0.778 CB 1.883 B: 11 19.194 2.091 0.379 0.890 1.000 1.000 CB 1.514 10 residues pruned to eliminate duplicates C: 14 17.593 1.838 0.969 0.730 0.846 0.615 CB 1.296 D: 12 9.033 1.930 0.416 0.504 0.909 0.455 CB 1.092 E: 14 25.521 1.906 0.962 0.904 1.000 1.000 CB 1.349 13 residues pruned to eliminate duplicates F: 9 7.330 1.725 0.260 0.355 1.000 0.625 CB 1.395 G: 10 7.177 1.802 0.282 0.479 0.778 0.444 N 1.360 H: 11 19.524 2.005 0.473 0.918 1.000 0.900 CB 1.474 I: 11 23.106 1.972 0.823 0.902 1.000 0.800 N 1.450 11 residues pruned to eliminate duplicates J: 20 19.842 1.979 0.695 0.614 0.895 0.737 CB 1.361 9 residues pruned to eliminate duplicates K: 14 17.600 1.898 0.664 0.778 0.923 0.692 CB 1.310 14 residues pruned to eliminate duplicates L: 17 18.029 2.000 0.171 0.843 1.000 0.875 CB 1.433 M: 12 10.279 1.736 -0.040 0.861 1.000 0.727 N 1.366 N: 10 16.319 1.858 0.448 0.899 1.000 1.000 CB 1.445 O: 12 16.230 1.892 0.240 0.878 1.000 0.909 O 1.514 11 residues pruned to eliminate duplicates P: 11 9.904 1.810 0.547 0.419 0.900 0.600 N 1.352 Q: 11 4.458 1.789 0.245 0.300 0.800 0.600 CB 0.989 R: 22 15.410 1.999 0.377 0.565 0.905 0.476 CB 1.268 22 residues pruned to eliminate duplicates S: 7 6.002 1.685 0.536 0.389 0.833 0.667 N 1.277 T: 16 18.982 1.875 0.748 0.774 0.933 0.400 CB 1.258 U: 8 7.698 1.659 0.505 0.701 0.857 0.571 CB 1.131 7 1.868 1.712 0.287 0.438 0.667 0.500 N 0.553 ? V: 9 10.205 2.023 -0.200 0.871 1.000 1.000 O 1.627 9 residues pruned to eliminate duplicates W: 15 14.411 1.902 0.546 0.767 0.857 0.571 CB 1.207 15 residues pruned to eliminate duplicates X: 14 7.646 1.735 0.118 0.357 1.000 0.385 CB 1.276 Y: 9 11.482 1.647 0.624 0.906 1.000 1.000 CB 1.080 Z: 9 6.245 1.796 0.109 0.543 0.750 0.500 O 1.417 9 residues pruned to eliminate duplicates Z: 11 9.417 1.794 0.533 0.390 0.900 0.500 CB 1.351 12 residues pruned to eliminate duplicates Z: 9 10.877 1.618 0.568 0.876 1.000 0.875 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 13.687 1.855 0.455 0.821 0.889 0.667 CB 1.440 10 residues pruned to eliminate duplicates Z: 6 4.239 1.628 1.052 0.496 0.800 0.600 N 0.712 Z: 14 10.464 1.708 0.673 0.556 0.846 0.462 CB 1.137 Z: 16 17.572 2.055 0.102 0.892 1.000 0.867 CB 1.439 17 residues pruned to eliminate duplicates Z: 9 8.294 1.871 0.697 0.323 1.000 0.750 CB 1.122 11 residues pruned to eliminate duplicates Z: 12 8.060 1.816 0.456 0.488 0.727 0.455 CB 1.280 Z: 12 13.128 1.875 0.507 0.832 0.909 0.818 CB 1.157 12 residues pruned to eliminate duplicates Z: 12 15.920 1.791 0.600 0.834 1.000 0.636 CB 1.256 13 residues pruned to eliminate duplicates Z: 9 14.211 1.838 0.574 0.846 0.875 0.750 CB 1.474 Z: 11 18.628 2.011 0.483 0.890 1.000 0.800 CB 1.422 11 residues pruned to eliminate duplicates Z: 6 4.792 1.795 0.043 0.658 1.000 0.600 CB 0.988 Z: 14 13.479 1.744 0.723 0.520 0.923 0.615 CB 1.321 13 residues pruned to eliminate duplicates Z: 11 7.573 1.825 0.393 0.883 0.900 0.900 CB 0.757 Z: 12 7.401 1.639 0.102 0.801 0.909 0.727 CB 1.044 12 residues pruned to eliminate duplicates Z: 19 15.355 1.838 0.526 0.687 0.889 0.611 CB 1.223 17 residues pruned to eliminate duplicates Z: 6 5.682 1.730 0.820 0.640 0.800 0.800 CB 0.885 6 0.536 1.039 0.978 0.442 1.000 0.600 CB 0.124 ? Z: 11 6.083 1.899 0.135 0.383 0.800 0.300 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 6.501 1.809 0.504 0.350 0.889 0.667 N 1.054 10 residues pruned to eliminate duplicates Z: 9 9.914 1.774 0.539 0.772 1.000 0.750 CB 1.009 11 residues pruned to eliminate duplicates Z: 6 4.905 1.933 -0.223 0.445 1.000 0.600 CB 1.546 Z: 7 6.927 1.820 0.048 0.730 0.833 0.833 CB 1.447 Z: 17 23.041 2.008 0.458 0.900 1.000 0.812 CB 1.406 16 residues pruned to eliminate duplicates Z: 11 7.681 1.885 0.285 0.326 0.900 0.400 CB 1.350 11 residues pruned to eliminate duplicates Z: 12 22.382 1.968 0.700 0.917 1.000 0.909 CB 1.424 15 residues pruned to eliminate duplicates Z: 8 12.463 1.818 0.451 0.772 1.000 0.286 O 1.403 8 residues pruned to eliminate duplicates Z: 11 17.959 2.029 0.846 0.875 1.000 0.900 CB 1.102 11 residues pruned to eliminate duplicates Z: 13 12.708 1.849 0.345 0.841 0.917 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 8 10.600 1.823 0.414 0.757 1.000 0.714 CB 1.236 Z: 10 19.499 2.004 0.505 0.885 1.000 1.000 N 1.557 10 residues pruned to eliminate duplicates Z: 11 12.483 1.928 0.359 0.927 1.000 0.900 CB 1.055 11 residues pruned to eliminate duplicates Z: 12 17.101 1.840 0.570 0.813 0.909 0.636 CB 1.495 12 residues pruned to eliminate duplicates Z: 15 18.677 2.003 0.504 0.905 1.000 0.786 CB 1.180 15 residues pruned to eliminate duplicates Z: 11 17.234 1.814 0.519 0.924 1.000 1.000 CB 1.389 10 residues pruned to eliminate duplicates Z: 7 5.158 1.918 0.556 0.733 1.000 0.500 CB 0.572 Z: 8 6.286 1.720 0.413 0.591 0.714 0.429 CB 1.255 Z: 10 10.797 1.901 0.458 0.858 0.889 0.889 CB 1.076 Z: 9 8.621 1.660 0.751 0.785 1.000 0.750 CB 0.816 Z: 11 12.259 1.868 0.599 0.824 0.900 0.800 CB 1.089 17 residues pruned to eliminate duplicates Z: 12 14.636 1.616 0.698 0.820 1.000 0.818 CB 1.219 10 residues pruned to eliminate duplicates Z: 18 11.650 1.777 0.526 0.360 0.882 0.529 CB 1.373 9 residues pruned to eliminate duplicates Z: 17 9.303 1.673 0.683 0.385 0.812 0.312 N 1.148 Z: 6 3.897 1.799 0.604 0.505 0.800 0.400 CB 0.752 5 residues pruned to eliminate duplicates Z: 15 11.122 1.801 0.870 0.477 0.857 0.714 CB 1.054 11 residues pruned to eliminate duplicates Z: 12 9.318 1.866 0.104 0.534 0.909 0.636 O 1.451 12 residues pruned to eliminate duplicates Z: 12 15.515 1.946 0.438 0.858 1.000 0.636 CB 1.231 12 residues pruned to eliminate duplicates Z: 13 20.192 1.839 0.678 0.894 1.000 1.000 CB 1.355 8 residues pruned to eliminate duplicates Z: 8 3.994 1.839 0.007 0.453 0.714 0.571 CB 1.197 Z: 6 9.324 2.072 0.022 0.776 1.000 0.600 CB 1.544 6 residues pruned to eliminate duplicates Z: 16 19.465 2.031 0.477 0.874 0.933 0.733 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 2.966 1.712 0.748 0.215 0.625 0.375 CB 0.784 8 residues pruned to eliminate duplicates Z: 11 5.053 1.718 0.366 0.276 0.800 0.500 CB 1.097 Z: 6 3.612 1.577 0.486 0.350 0.800 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 8 10.959 1.960 0.483 0.657 1.000 0.857 CB 1.231 10 residues pruned to eliminate duplicates Z: 13 10.952 1.920 0.412 0.460 0.917 0.667 CB 1.325 7 residues pruned to eliminate duplicates Z: 12 11.963 1.904 0.441 0.836 0.909 0.727 CB 1.082 12 residues pruned to eliminate duplicates Z: 7 13.745 1.935 0.507 0.833 1.000 0.833 CB 1.443 9 residues pruned to eliminate duplicates Z: 7 4.041 1.619 0.322 0.551 0.833 0.500 CB 0.880 Z: 9 8.093 1.920 0.270 0.787 0.875 0.875 CB 1.042 8 residues pruned to eliminate duplicates Z: 8 6.193 1.802 -0.002 0.637 0.857 0.571 CB 1.336 Z: 7 5.155 1.669 0.451 0.781 0.833 0.833 CB 0.814 Z: 10 17.077 2.088 0.491 0.885 1.000 0.889 CB 1.320 10 residues pruned to eliminate duplicates Z: 6 4.892 1.756 0.529 0.764 0.600 0.600 CB 1.075 Z: 14 10.442 1.947 0.090 0.812 0.769 0.538 CB 1.352 14 residues pruned to eliminate duplicates Z: 12 18.700 1.933 0.720 0.757 1.000 0.727 CB 1.349 13 residues pruned to eliminate duplicates Z: 17 7.920 1.725 0.361 0.247 0.938 0.500 CB 1.205 17 residues pruned to eliminate duplicates Z: 7 2.771 1.552 0.571 0.337 0.500 0.500 CB 1.109 Z: 9 11.365 1.942 0.656 0.850 0.875 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 6 3.848 1.653 0.401 0.868 1.000 1.000 CB 0.543 Z: 12 4.542 1.626 0.525 0.297 0.727 0.455 CB 0.952 6 residues pruned to eliminate duplicates Z: 13 20.800 1.921 0.826 0.870 0.917 0.583 N 1.363 13 residues pruned to eliminate duplicates Z: 6 3.448 1.701 0.102 0.311 1.000 0.400 CB 1.014 Z: 11 4.135 1.504 0.468 0.206 0.800 0.300 CB 1.048 Z: 6 5.070 1.368 0.159 0.791 1.000 0.600 N 1.107 Z: 13 11.768 1.795 0.298 0.805 0.833 0.750 CB 1.341 13 residues pruned to eliminate duplicates Z: 8 5.233 1.825 0.129 0.596 0.857 0.714 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 4.250 1.750 -0.048 0.392 1.000 0.200 N 1.280 Z: 8 4.169 1.561 0.414 0.230 0.857 0.714 CB 1.141 Z: 14 7.632 1.876 0.543 0.607 0.769 0.462 CB 0.859 22 residues pruned to eliminate duplicates Z: 12 8.225 2.010 0.305 0.432 1.000 0.636 CB 1.014 9 residues pruned to eliminate duplicates Z: 9 4.802 1.751 0.677 0.691 0.750 0.375 CB 0.647 Z: 14 7.590 1.524 0.655 0.742 0.846 0.462 CB 0.794 12 residues pruned to eliminate duplicates Z: 7 9.314 1.569 0.673 0.742 1.000 0.833 N 1.167 9 residues pruned to eliminate duplicates Z: 11 11.612 1.988 0.358 0.544 1.000 0.500 CB 1.303 14 residues pruned to eliminate duplicates Z: 13 3.604 1.622 0.252 0.393 0.667 0.417 CB 0.861 Z: 11 9.911 1.646 0.748 0.879 0.900 0.700 CB 0.878 6 residues pruned to eliminate duplicates Z: 8 6.507 1.648 0.101 0.657 0.857 0.714 CB 1.367 Z: 7 4.090 1.669 0.512 0.498 0.667 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 7 4.006 1.396 0.311 0.443 1.000 0.333 N 0.947 Z: 9 9.218 1.792 0.528 0.460 0.875 0.500 N 1.418 7 0.939 1.025 0.617 0.371 0.500 0.333 CB 0.531 ? Z: 11 8.836 1.895 0.172 0.719 0.900 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 12 22.587 2.029 0.761 0.924 1.000 1.000 CB 1.339 12 residues pruned to eliminate duplicates Z: 15 27.857 2.015 0.822 0.915 1.000 1.000 CB 1.433 15 residues pruned to eliminate duplicates Z: 15 16.062 1.742 0.632 0.884 0.929 0.929 CB 1.176 15 residues pruned to eliminate duplicates Z: 7 4.064 1.528 0.162 0.567 0.833 0.333 N 1.050 Z: 12 22.121 2.016 0.814 0.866 1.000 0.727 CB 1.335 12 residues pruned to eliminate duplicates Z: 17 19.839 1.964 0.585 0.868 1.000 0.688 CB 1.165 17 residues pruned to eliminate duplicates Z: 14 14.420 1.817 0.852 0.853 0.923 0.769 CB 0.951 11 residues pruned to eliminate duplicates Z: 9 3.195 1.593 -0.002 0.409 1.000 0.500 CB 0.781 Z: 13 11.501 1.948 0.373 0.473 0.917 0.583 CB 1.393 20 residues pruned to eliminate duplicates Z: 22 18.262 1.884 0.636 0.595 0.905 0.667 CB 1.305 27 residues pruned to eliminate duplicates Z: 9 3.044 1.231 0.647 0.251 0.875 0.375 CB 0.808 8 1.912 1.518 0.263 0.324 0.714 0.286 CB 0.640 ? Z: 6 2.982 1.858 -0.182 0.683 1.000 0.800 CB 0.742 Z: 8 10.903 1.926 0.424 0.453 1.000 0.429 CB 1.577 8 residues pruned to eliminate duplicates Z: 9 9.282 1.727 0.248 0.796 0.875 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 6 2.256 1.619 0.192 0.398 0.800 0.600 CB 0.727 Z: 7 4.189 1.396 0.301 0.863 1.000 0.667 CB 0.691 7 residues pruned to eliminate duplicates Z: 8 9.465 1.772 0.317 0.737 1.000 0.857 CB 1.240 7 residues pruned to eliminate duplicates Z: 6 8.071 1.884 0.471 0.763 0.800 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 5.024 1.794 0.398 0.448 0.857 0.571 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 5.926 1.631 0.289 0.775 0.833 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 14 13.630 1.751 0.529 0.870 0.923 0.923 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 4.942 1.563 0.375 0.845 1.000 0.667 CB 0.698 6 residues pruned to eliminate duplicates Z: 11 15.609 1.989 0.564 0.877 0.900 0.900 CB 1.280 11 residues pruned to eliminate duplicates Z: 12 11.113 1.614 0.589 0.879 1.000 0.727 CB 0.948 12 residues pruned to eliminate duplicates 6 1.522 1.339 -0.035 0.286 0.800 0.600 N 0.838 ? Z: 8 2.823 1.351 0.822 0.314 0.571 0.571 CB 0.933 Z: 9 4.580 1.460 0.453 0.351 0.750 0.250 N 1.196 Z: 6 3.677 1.726 0.170 0.817 1.000 0.400 CB 0.618 Z: 8 2.777 1.569 0.166 0.267 0.571 0.571 O 1.310 Z: 9 6.760 1.930 0.443 0.591 0.875 0.875 CB 0.899 10 residues pruned to eliminate duplicates Z: 8 5.470 1.450 0.681 0.413 0.857 0.286 CA 1.083 Z: 7 5.480 1.606 0.297 0.546 1.000 0.833 CB 1.026 7 residues pruned to eliminate duplicates Z: 11 3.601 1.749 0.786 0.512 0.600 0.500 CB 0.600 Z: 8 7.243 1.944 0.206 0.345 1.000 0.429 CB 1.381 Z: 8 10.153 1.619 0.394 0.796 1.000 1.000 N 1.312 8 residues pruned to eliminate duplicates Z: 9 10.298 1.654 0.329 0.917 1.000 1.000 CB 1.169 7 residues pruned to eliminate duplicates Z: 10 8.776 1.950 0.273 0.523 0.778 0.556 N 1.481 10 residues pruned to eliminate duplicates Z: 10 5.701 1.838 0.430 0.287 0.667 0.333 CB 1.377 10 residues pruned to eliminate duplicates Z: 6 4.625 1.703 0.278 0.858 1.000 1.000 CB 0.700 Z: 21 18.242 1.911 0.607 0.670 0.900 0.550 N 1.262 21 residues pruned to eliminate duplicates Z: 7 10.150 2.132 0.813 0.451 0.833 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 8 5.231 1.687 0.574 0.304 0.857 0.429 N 1.080 Z: 7 6.042 1.740 0.293 0.393 1.000 0.500 N 1.228 Z: 7 5.221 1.715 0.238 0.703 0.833 0.833 CB 1.002 Z: 7 3.634 1.632 0.268 0.579 0.667 0.500 CB 0.997 5 residues pruned to eliminate duplicates Z: 10 4.810 1.641 0.432 0.412 0.889 0.444 CB 0.842 6 residues pruned to eliminate duplicates Z: 13 9.259 1.604 0.374 0.773 0.750 0.667 CB 1.270 8 residues pruned to eliminate duplicates Z: 6 2.751 1.522 0.330 0.284 0.800 0.400 N 0.969 Z: 13 23.533 1.906 0.981 0.888 1.000 0.833 CB 1.296 12 residues pruned to eliminate duplicates Z: 6 4.337 1.561 0.140 0.491 0.800 0.800 O 1.374 Z: 23 11.976 1.748 0.484 0.493 0.864 0.545 CB 1.147 23 residues pruned to eliminate duplicates Z: 6 2.710 1.610 -0.112 0.390 0.800 0.400 CB 1.191 Z: 7 4.586 1.333 0.861 0.689 0.833 0.667 CB 0.762 Z: 7 4.539 1.797 0.294 0.628 0.833 0.500 CB 0.848 7 residues pruned to eliminate duplicates Z: 16 9.880 1.788 0.437 0.417 0.867 0.467 CB 1.250 18 residues pruned to eliminate duplicates Z: 7 2.730 1.402 0.262 0.371 0.667 0.333 C 1.086 6 1.385 1.235 0.359 0.425 0.600 0.400 N 0.665 ? Z: 10 8.383 1.712 0.602 0.560 0.778 0.778 CB 1.235 9 residues pruned to eliminate duplicates Z: 16 7.437 1.734 0.575 0.334 0.667 0.333 CB 1.264 Z: 8 4.128 1.371 0.346 0.701 0.857 0.571 O 0.821 Z: 8 6.198 2.007 0.480 0.488 0.714 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 2.589 1.385 0.707 0.355 0.571 0.429 N 0.847 Z: 11 6.661 1.955 0.469 0.802 0.800 0.800 CB 0.704 11 residues pruned to eliminate duplicates Z: 12 10.164 1.990 0.387 0.482 0.818 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 8 4.048 1.665 0.230 0.467 0.857 0.571 CB 0.902 8 residues pruned to eliminate duplicates Z: 7 3.493 1.644 0.518 0.267 0.667 0.500 N 1.117 7 residues pruned to eliminate duplicates Z: 13 10.959 1.925 0.163 0.539 0.917 0.667 CB 1.484 13 residues pruned to eliminate duplicates Z: 12 21.718 1.889 1.025 0.906 0.909 0.727 N 1.339 12 residues pruned to eliminate duplicates Z: 6 2.066 1.429 0.158 0.640 0.800 0.800 CB 0.612 Z: 6 2.824 1.584 0.742 0.470 0.800 0.600 CB 0.590 Z: 15 14.650 1.882 0.482 0.835 1.000 0.857 CB 1.051 15 residues pruned to eliminate duplicates Z: 7 5.785 1.491 0.358 0.489 1.000 0.500 CB 1.179 Z: 7 2.220 1.641 0.706 0.126 0.667 0.333 CB 0.776 Z: 8 9.667 1.979 0.488 0.564 0.857 0.714 CB 1.360 15 residues pruned to eliminate duplicates Z: 9 5.748 1.349 0.412 0.739 0.875 0.750 CB 0.984 Z: 8 3.414 1.599 0.298 0.373 0.857 0.429 CB 0.831 Z: 7 5.048 1.610 0.601 0.487 0.833 0.500 CB 0.972 Z: 11 6.846 1.653 0.479 0.501 0.800 0.500 N 1.106 5 residues pruned to eliminate duplicates Z: 14 14.868 1.777 0.723 0.843 0.923 0.769 CB 1.087 11 residues pruned to eliminate duplicates Z: 10 6.858 1.944 0.042 0.910 1.000 0.889 CB 0.800 Z: 12 6.759 2.021 0.214 0.322 0.909 0.545 CB 1.112 12 residues pruned to eliminate duplicates Z: 9 7.476 1.599 0.351 0.836 1.000 1.000 CB 0.916 6 residues pruned to eliminate duplicates Z: 6 2.323 1.454 0.135 0.464 0.800 0.800 CB 0.817 Z: 10 4.981 1.397 0.869 0.389 0.667 0.444 CA 1.073 Z: 9 3.158 1.561 0.319 0.135 0.750 0.250 N 1.137 Z: 6 3.704 1.063 0.488 0.871 1.000 0.800 CA 0.764 Z: 8 12.576 2.066 0.381 0.883 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 9 2.442 1.365 0.229 0.529 0.625 0.375 N 0.801 Z: 13 4.921 1.823 0.058 0.286 0.750 0.333 CB 1.249 Z: 6 5.007 1.584 0.881 0.397 1.000 0.400 CB 0.838 Z: 7 7.197 1.418 0.922 0.561 1.000 0.500 O 1.017 7 residues pruned to eliminate duplicates Z: 6 2.043 1.481 -0.008 0.226 1.000 0.400 CB 0.856 6 0.761 1.382 0.616 0.135 0.800 0.400 CB 0.300 ? Z: 8 2.945 1.527 0.198 0.316 0.714 0.571 CB 1.044 Z: 7 4.648 1.846 0.870 0.554 0.833 0.667 CB 0.626 3 residues pruned to eliminate duplicates Z: 7 7.038 1.561 0.492 0.592 0.833 0.667 O 1.355 Z: 10 4.462 1.397 0.305 0.464 0.778 0.667 CB 1.088 Z: 10 2.815 1.466 0.303 0.180 0.778 0.444 CB 0.929 Using tripeptides from previous cycle as seeds Z: 6 3.863 1.746 0.277 0.446 0.800 0.800 CB 1.023 Z: 7 4.279 1.454 0.609 0.406 0.667 0.500 N 1.236 Z: 10 10.407 1.404 0.554 0.840 1.000 0.556 O 1.187 8 residues pruned to eliminate duplicates Z: 12 13.022 1.599 0.602 0.865 0.909 0.818 N 1.235 12 residues pruned to eliminate duplicates Z: 14 3.470 1.309 0.300 0.359 0.769 0.308 N 0.856 11 residues pruned to eliminate duplicates Z: 7 3.208 1.521 0.480 0.814 0.667 0.333 CB 0.664 7 residues pruned to eliminate duplicates Z: 19 10.468 1.700 0.452 0.359 0.889 0.333 CB 1.309 45 residues pruned to eliminate duplicates Z: 12 13.567 1.591 0.515 0.867 1.000 0.818 O 1.241 12 residues pruned to eliminate duplicates Z: 9 8.403 1.787 0.304 0.706 0.875 0.875 CB 1.208 9 residues pruned to eliminate duplicates Z: 10 10.399 1.652 0.530 0.742 0.778 0.667 CB 1.419 10 residues pruned to eliminate duplicates Z: 19 8.943 1.652 0.320 0.462 0.833 0.500 CB 1.206 9 residues pruned to eliminate duplicates Z: 12 13.680 1.611 0.630 0.883 0.909 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 7 14.256 1.915 0.772 0.676 1.000 0.667 CB 1.457 6 residues pruned to eliminate duplicates Z: 6 5.520 1.337 0.829 0.432 1.000 0.600 CB 1.084 12 residues pruned to eliminate duplicates Z: 7 7.990 1.585 0.927 0.482 1.000 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 3.239 1.382 0.386 0.327 0.833 0.000 O 1.001 7 residues pruned to eliminate duplicates Z: 10 11.147 1.799 0.984 0.408 0.889 0.444 CB 1.290 9 residues pruned to eliminate duplicates Z: 9 18.728 1.937 0.561 0.757 1.000 1.000 CB 1.742 9 residues pruned to eliminate duplicates Z: 9 18.073 1.877 0.638 0.878 1.000 0.875 CB 1.507 9 residues pruned to eliminate duplicates Z: 9 18.337 1.849 0.714 0.851 1.000 0.875 CB 1.515 9 residues pruned to eliminate duplicates Z: 10 15.937 1.748 0.764 0.875 0.889 0.778 CB 1.409 10 residues pruned to eliminate duplicates Z: 9 20.390 1.830 1.007 0.877 1.000 0.875 CB 1.426 9 residues pruned to eliminate duplicates Z: 9 17.608 1.808 0.740 0.872 1.000 0.875 CB 1.443 9 residues pruned to eliminate duplicates Z: 11 13.956 1.755 0.491 0.622 1.000 0.800 CB 1.502 11 residues pruned to eliminate duplicates Z: 13 9.686 1.998 0.143 0.690 0.750 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 16 13.441 2.058 0.323 0.596 0.933 0.600 CB 1.246 15 residues pruned to eliminate duplicates Z: 20 19.099 1.870 0.448 0.818 1.000 0.789 CB 1.227 20 residues pruned to eliminate duplicates Z: 11 12.294 2.087 0.548 0.509 0.900 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 17 18.474 2.022 0.298 0.887 1.000 0.812 CB 1.269 17 residues pruned to eliminate duplicates Z: 15 10.101 2.024 0.387 0.558 0.857 0.571 CB 1.060 15 residues pruned to eliminate duplicates Z: 25 17.007 1.896 0.479 0.699 0.875 0.625 CB 1.179 25 residues pruned to eliminate duplicates Z: 19 17.494 2.009 0.524 0.750 0.833 0.667 CB 1.293 19 residues pruned to eliminate duplicates Z: 20 16.390 1.979 0.501 0.698 0.842 0.737 CB 1.255 18 residues pruned to eliminate duplicates Z: 17 23.688 2.033 0.432 0.906 1.000 1.000 CB 1.446 20 residues pruned to eliminate duplicates Z: 17 23.479 2.044 0.519 0.897 1.000 0.812 CB 1.354 17 residues pruned to eliminate duplicates Z: 18 20.746 1.969 0.560 0.886 1.000 0.941 CB 1.182 18 residues pruned to eliminate duplicates Z: 18 22.135 2.015 0.503 0.864 0.941 0.765 CB 1.381 18 residues pruned to eliminate duplicates Z: 19 19.029 2.016 0.411 0.765 0.889 0.611 CB 1.402 19 residues pruned to eliminate duplicates Z: 19 20.807 2.007 0.524 0.807 0.889 0.722 CB 1.380 19 residues pruned to eliminate duplicates Z: 18 23.185 1.933 0.592 0.913 1.000 0.765 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 20.362 1.901 0.669 0.642 1.000 0.800 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 18.113 1.980 0.653 0.741 0.909 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 15 12.812 1.844 0.401 0.494 0.929 0.571 CB 1.435 15 residues pruned to eliminate duplicates Z: 15 13.769 1.995 0.469 0.605 0.857 0.571 CB 1.325 15 residues pruned to eliminate duplicates Z: 14 10.928 1.945 0.398 0.523 0.846 0.846 N 1.289 14 residues pruned to eliminate duplicates Z: 16 13.924 1.913 0.415 0.596 0.867 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 14 17.039 2.012 0.288 0.648 1.000 0.769 CB 1.588 13 residues pruned to eliminate duplicates Z: 14 16.986 1.784 0.556 0.750 1.000 0.538 CB 1.357 14 residues pruned to eliminate duplicates Z: 26 11.812 1.873 0.417 0.438 0.720 0.600 CB 1.318 26 residues pruned to eliminate duplicates Z: 18 13.461 1.814 0.610 0.568 0.882 0.765 CB 1.186 18 residues pruned to eliminate duplicates Z: 17 16.403 1.937 0.566 0.584 0.875 0.625 CB 1.425 17 residues pruned to eliminate duplicates Z: 18 19.201 1.890 0.571 0.587 0.941 0.706 CB 1.534 18 residues pruned to eliminate duplicates Z: 7 3.182 1.931 0.056 0.196 1.000 0.500 CB 0.916 Z: 7 2.889 1.599 0.401 0.327 0.833 0.333 CB 0.764 7 residues pruned to eliminate duplicates Z: 7 3.968 1.774 0.176 0.509 1.000 0.667 CB 0.770 5 residues pruned to eliminate duplicates Z: 7 6.515 1.846 0.129 0.414 1.000 0.500 O 1.396 6 residues pruned to eliminate duplicates Z: 11 5.873 1.622 0.052 0.669 0.800 0.600 CB 1.164 5 residues pruned to eliminate duplicates Z: 13 17.343 1.890 0.602 0.867 0.917 0.917 CB 1.320 13 residues pruned to eliminate duplicates Z: 15 11.636 1.918 0.404 0.767 0.786 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 13 12.169 1.834 0.558 0.699 0.833 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 10 12.399 1.921 0.693 0.651 0.889 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 11 15.446 2.094 0.442 0.822 0.900 0.800 N 1.359 11 residues pruned to eliminate duplicates Z: 9 12.391 2.084 0.340 0.869 0.875 0.875 N 1.310 9 residues pruned to eliminate duplicates Z: 12 12.171 2.072 0.549 0.750 0.818 0.545 CB 1.118 13 residues pruned to eliminate duplicates Z: 12 16.136 2.064 0.630 0.817 0.909 0.818 CB 1.207 12 residues pruned to eliminate duplicates Z: 13 11.063 2.017 0.617 0.654 0.667 0.500 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 13.896 2.099 0.224 0.837 1.000 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 29 16.251 1.947 0.513 0.479 0.786 0.571 CB 1.355 45 residues pruned to eliminate duplicates Z: 11 8.367 1.812 0.670 0.713 0.700 0.300 N 1.030 11 residues pruned to eliminate duplicates Z: 23 14.555 1.920 0.497 0.547 0.955 0.636 CB 1.081 23 residues pruned to eliminate duplicates Z: 7 11.960 1.982 0.541 0.547 1.000 0.667 N 1.526 7 residues pruned to eliminate duplicates Z: 19 13.554 1.949 0.381 0.532 0.833 0.389 CB 1.380 19 residues pruned to eliminate duplicates Z: 20 12.374 1.877 0.501 0.560 0.737 0.368 N 1.290 20 residues pruned to eliminate duplicates Z: 8 11.354 1.997 0.420 0.544 0.857 0.714 O 1.691 8 residues pruned to eliminate duplicates Z: 10 10.549 1.994 0.311 0.578 0.778 0.556 CB 1.604 10 residues pruned to eliminate duplicates Z: 14 9.818 1.824 0.537 0.523 0.846 0.615 CB 1.121 12 residues pruned to eliminate duplicates Z: 6 5.413 1.956 0.051 0.543 0.800 0.600 CB 1.412 Z: 10 8.204 1.745 0.189 0.697 0.778 0.333 CB 1.415 6 residues pruned to eliminate duplicates Z: 10 6.760 1.602 0.077 0.639 0.889 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 16 8.234 1.755 0.187 0.424 0.800 0.533 N 1.381 21 residues pruned to eliminate duplicates Z: 8 6.890 1.615 0.087 0.542 1.000 0.429 CA 1.424 7 residues pruned to eliminate duplicates Z: 9 9.530 1.779 0.194 0.686 1.000 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 15 9.838 1.801 0.393 0.396 0.857 0.571 N 1.365 15 residues pruned to eliminate duplicates Z: 8 13.327 1.830 0.344 0.875 1.000 1.000 CB 1.490 9 residues pruned to eliminate duplicates Z: 8 12.366 1.798 0.310 0.830 1.000 0.714 O 1.492 8 residues pruned to eliminate duplicates Z: 20 9.471 1.747 0.387 0.416 0.789 0.579 CB 1.240 19 residues pruned to eliminate duplicates Z: 9 12.366 1.829 0.409 0.658 1.000 1.000 CB 1.466 9 residues pruned to eliminate duplicates Z: 14 13.346 1.956 0.485 0.530 0.846 0.385 CB 1.462 14 residues pruned to eliminate duplicates Z: 17 7.619 1.702 0.299 0.405 0.812 0.500 CB 1.172 17 residues pruned to eliminate duplicates Z: 23 12.239 1.727 0.509 0.380 0.909 0.364 CB 1.252 28 residues pruned to eliminate duplicates Z: 14 7.855 1.681 0.268 0.807 0.846 0.538 CB 0.924 14 residues pruned to eliminate duplicates Z: 12 13.902 1.822 0.389 0.807 0.909 0.727 CB 1.394 10 residues pruned to eliminate duplicates Z: 10 10.822 1.837 0.334 0.874 0.889 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 10 17.011 1.948 0.544 0.813 1.000 0.778 CB 1.437 11 residues pruned to eliminate duplicates Z: 9 17.333 1.997 0.630 0.879 1.000 0.875 CB 1.366 12 residues pruned to eliminate duplicates Z: 9 15.240 1.974 0.434 0.853 1.000 0.875 CB 1.407 9 residues pruned to eliminate duplicates Z: 10 12.197 1.890 0.502 0.723 0.889 0.444 N 1.317 10 residues pruned to eliminate duplicates Z: 9 11.981 1.919 0.478 0.776 0.875 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 11 9.532 1.871 0.271 0.664 0.900 0.600 CB 1.209 11 residues pruned to eliminate duplicates Z: 13 11.499 1.826 0.544 0.736 0.833 0.500 CB 1.143 10 residues pruned to eliminate duplicates Z: 8 12.039 2.022 0.624 0.866 0.857 0.714 CB 1.183 9 residues pruned to eliminate duplicates Z: 11 10.827 1.781 0.506 0.779 1.000 0.700 CB 0.999 6 residues pruned to eliminate duplicates Z: 11 11.330 1.840 0.517 0.780 1.000 0.700 CB 1.003 14 residues pruned to eliminate duplicates Z: 10 10.183 1.830 0.752 0.681 1.000 0.667 CB 0.896 10 residues pruned to eliminate duplicates Z: 11 11.425 1.612 0.577 0.823 0.900 0.700 CB 1.194 11 residues pruned to eliminate duplicates Z: 12 11.910 1.803 0.717 0.735 0.909 0.455 CB 1.034 12 residues pruned to eliminate duplicates Z: 10 8.167 1.853 0.501 0.751 1.000 0.667 CB 0.782 10 residues pruned to eliminate duplicates Z: 19 10.277 1.717 0.333 0.564 0.889 0.444 CB 1.119 20 residues pruned to eliminate duplicates Z: 7 8.567 1.921 0.577 0.869 1.000 1.000 CB 0.844 7 residues pruned to eliminate duplicates Z: 16 9.166 1.796 0.348 0.634 0.867 0.533 CB 0.995 16 residues pruned to eliminate duplicates Z: 17 8.159 1.738 0.263 0.567 0.812 0.562 CB 1.072 17 residues pruned to eliminate duplicates Z: 14 12.846 1.850 0.475 0.625 1.000 0.538 CB 1.161 14 residues pruned to eliminate duplicates Z: 8 2.333 1.547 0.003 0.209 0.714 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 5.263 1.602 0.707 0.229 1.000 0.500 CB 0.933 9 residues pruned to eliminate duplicates Z: 9 5.526 1.620 0.806 0.295 0.875 0.500 CB 0.959 9 residues pruned to eliminate duplicates Z: 11 22.560 2.057 0.724 0.787 1.000 0.900 CB 1.563 11 residues pruned to eliminate duplicates Z: 14 13.164 1.789 0.649 0.513 0.923 0.462 N 1.323 14 residues pruned to eliminate duplicates Z: 13 20.409 1.885 0.844 0.715 1.000 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 11 22.667 2.073 0.681 0.806 1.000 1.000 N 1.575 11 residues pruned to eliminate duplicates Z: 13 17.177 1.996 0.651 0.669 0.917 0.750 N 1.404 13 residues pruned to eliminate duplicates Z: 16 13.660 1.845 0.686 0.474 0.800 0.667 N 1.455 16 residues pruned to eliminate duplicates Z: 12 16.641 1.967 0.831 0.748 0.909 0.727 N 1.228 12 residues pruned to eliminate duplicates Z: 14 16.146 1.808 0.761 0.751 0.923 0.769 CB 1.219 15 residues pruned to eliminate duplicates Z: 15 10.994 1.821 0.611 0.760 0.714 0.500 CB 1.113 12 residues pruned to eliminate duplicates Z: 14 15.124 1.800 0.804 0.839 1.000 0.692 CB 0.964 15 residues pruned to eliminate duplicates Z: 13 18.858 1.941 0.656 0.899 1.000 0.833 CB 1.210 13 residues pruned to eliminate duplicates Z: 16 12.812 1.783 0.784 0.691 1.000 0.467 CB 0.873 16 residues pruned to eliminate duplicates Z: 17 15.810 1.806 0.926 0.703 0.875 0.688 CB 1.079 17 residues pruned to eliminate duplicates Z: 13 8.848 1.683 0.562 0.399 0.833 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 6 4.200 1.427 0.997 0.467 0.800 0.400 N 0.853 Z: 6 5.127 1.572 0.828 0.402 0.800 0.800 N 1.105 12 residues pruned to eliminate duplicates Z: 9 10.065 2.000 0.717 0.524 0.875 0.750 CB 1.156 11 residues pruned to eliminate duplicates Z: 6 2.956 1.525 0.549 0.388 0.800 0.200 CB 0.788 6 residues pruned to eliminate duplicates Z: 7 10.798 2.009 0.896 0.532 0.833 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 8 10.719 1.985 0.785 0.462 0.857 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 12 3.022 1.518 0.309 0.294 0.545 0.364 N 1.059 12 residues pruned to eliminate duplicates Z: 14 5.589 1.596 0.550 0.237 0.769 0.154 N 1.106 14 residues pruned to eliminate duplicates Z: 16 8.667 1.725 0.544 0.298 0.867 0.200 CB 1.215 15 residues pruned to eliminate duplicates Z: 9 14.386 1.883 0.948 0.521 0.875 0.250 N 1.552 9 residues pruned to eliminate duplicates Z: 9 14.597 1.876 0.912 0.592 1.000 0.375 CB 1.317 9 residues pruned to eliminate duplicates Z: 12 10.559 1.862 0.520 0.401 0.909 0.364 N 1.374 12 residues pruned to eliminate duplicates Z: 14 11.636 1.765 0.768 0.348 0.923 0.231 N 1.322 14 residues pruned to eliminate duplicates Z: 12 12.193 1.857 0.719 0.510 0.909 0.364 CB 1.254 12 residues pruned to eliminate duplicates Z: 17 9.846 1.734 0.589 0.370 0.875 0.438 CB 1.174 17 residues pruned to eliminate duplicates Z: 12 10.597 1.840 0.844 0.404 0.818 0.364 CB 1.273 12 residues pruned to eliminate duplicates Z: 9 9.805 1.818 0.446 0.730 0.875 0.375 N 1.225 9 residues pruned to eliminate duplicates Z: 9 8.169 1.764 0.436 0.592 0.875 0.500 N 1.193 9 residues pruned to eliminate duplicates Z: 9 10.036 1.793 0.392 0.691 1.000 0.500 N 1.193 9 residues pruned to eliminate duplicates Z: 12 17.029 1.768 0.646 0.827 1.000 0.909 CB 1.329 11 residues pruned to eliminate duplicates Z: 12 19.319 1.768 0.668 0.894 1.000 1.000 CB 1.418 12 residues pruned to eliminate duplicates Z: 11 14.077 1.793 0.612 0.810 0.900 0.900 CB 1.306 11 residues pruned to eliminate duplicates Z: 12 11.931 1.696 0.788 0.671 0.909 0.636 CB 1.114 12 residues pruned to eliminate duplicates Z: 11 16.536 1.784 0.784 0.730 1.000 0.800 CB 1.337 11 residues pruned to eliminate duplicates Z: 6 2.307 1.275 0.850 0.311 0.800 0.600 CB 0.674 4 residues pruned to eliminate duplicates Z: 11 19.121 1.811 0.883 0.808 1.000 0.700 CB 1.356 13 residues pruned to eliminate duplicates Z: 6 6.663 2.078 0.176 0.460 1.000 0.800 CB 1.270 6 residues pruned to eliminate duplicates Z: 9 6.967 2.049 0.203 0.451 1.000 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 16 14.336 1.915 0.499 0.556 0.933 0.667 CB 1.308 23 residues pruned to eliminate duplicates Z: 10 7.594 1.855 -0.015 0.661 0.889 0.667 CB 1.342 10 residues pruned to eliminate duplicates Z: 14 14.751 1.997 0.718 0.581 0.923 0.769 CB 1.195 14 residues pruned to eliminate duplicates Z: 13 13.343 2.061 0.396 0.621 0.917 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 18 13.420 1.890 0.507 0.552 0.882 0.647 CB 1.231 18 residues pruned to eliminate duplicates Z: 7 5.712 1.616 0.947 0.659 0.667 0.333 N 0.959 7 residues pruned to eliminate duplicates Z: 9 14.795 1.809 0.752 0.750 1.000 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 16 12.368 1.920 0.417 0.628 0.933 0.733 CB 1.115 16 residues pruned to eliminate duplicates Z: 20 16.767 1.864 0.566 0.722 1.000 0.895 CB 1.079 20 residues pruned to eliminate duplicates Z: 9 8.621 1.705 0.485 0.755 0.875 0.750 O 1.097 8 residues pruned to eliminate duplicates Z: 16 12.000 1.574 0.465 0.842 0.933 0.667 O 1.073 16 residues pruned to eliminate duplicates Z: 8 11.521 1.791 0.603 0.898 0.857 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 25 16.749 1.831 0.605 0.562 0.875 0.583 CB 1.252 25 residues pruned to eliminate duplicates Z: 12 10.019 1.780 0.438 0.489 0.909 0.545 CB 1.313 12 residues pruned to eliminate duplicates Z: 9 7.932 1.741 0.893 0.228 0.875 0.500 CA 1.335 9 residues pruned to eliminate duplicates Z: 10 9.651 1.613 0.899 0.569 0.778 0.444 N 1.263 10 residues pruned to eliminate duplicates Z: 11 11.742 1.804 0.750 0.446 1.000 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 17 10.865 1.802 0.651 0.372 0.938 0.562 CB 1.116 17 residues pruned to eliminate duplicates Z: 20 19.542 1.974 0.713 0.589 0.947 0.632 CB 1.285 20 residues pruned to eliminate duplicates Z: 19 24.685 2.060 0.857 0.647 0.944 0.611 CB 1.404 20 residues pruned to eliminate duplicates Z: 12 24.922 2.035 0.808 0.874 1.000 0.727 CB 1.486 12 residues pruned to eliminate duplicates Z: 16 19.949 1.932 0.704 0.587 0.933 0.667 N 1.542 16 residues pruned to eliminate duplicates Z: 12 23.049 2.041 0.670 0.871 1.000 0.818 CB 1.488 12 residues pruned to eliminate duplicates Z: 19 24.548 2.053 0.724 0.666 1.000 0.611 CB 1.403 19 residues pruned to eliminate duplicates Z: 12 19.015 2.008 0.445 0.910 1.000 1.000 CB 1.401 12 residues pruned to eliminate duplicates Z: 9 22.168 2.125 0.814 0.778 1.000 0.500 CB 1.591 10 residues pruned to eliminate duplicates Z: 12 23.312 2.040 0.825 0.842 0.909 0.636 CB 1.546 12 residues pruned to eliminate duplicates Z: 7 2.679 1.865 0.124 0.405 0.667 0.000 CB 0.864 Z: 13 20.482 1.991 0.760 0.788 0.917 0.667 CB 1.429 20 residues pruned to eliminate duplicates Z: 24 18.204 1.793 0.853 0.526 0.870 0.435 CB 1.280 24 residues pruned to eliminate duplicates Z: 28 16.377 1.983 0.387 0.474 0.926 0.593 CB 1.271 32 residues pruned to eliminate duplicates Z: 6 6.062 1.908 0.003 0.637 0.800 0.600 N 1.557 6 residues pruned to eliminate duplicates Z: 29 18.896 1.947 0.599 0.418 0.893 0.607 CB 1.399 25 residues pruned to eliminate duplicates Z: 8 8.490 1.865 0.302 0.477 1.000 0.714 N 1.352 8 residues pruned to eliminate duplicates Z: 14 8.963 1.974 0.359 0.330 0.923 0.615 N 1.209 14 residues pruned to eliminate duplicates Z: 23 12.953 1.946 0.380 0.359 0.909 0.318 N 1.318 23 residues pruned to eliminate duplicates Z: 10 8.597 1.816 0.507 0.440 0.889 0.333 N 1.253 10 residues pruned to eliminate duplicates Z: 39 18.018 1.932 0.448 0.395 0.868 0.632 CB 1.344 63 residues pruned to eliminate duplicates Z: 7 5.796 1.932 0.488 0.506 0.667 0.167 CB 1.228 7 residues pruned to eliminate duplicates Z: 13 13.238 1.960 0.394 0.564 1.000 0.583 N 1.314 13 residues pruned to eliminate duplicates Z: 27 18.058 2.026 0.397 0.548 0.962 0.500 CB 1.242 27 residues pruned to eliminate duplicates Z: 13 16.626 2.111 0.438 0.746 0.917 0.833 CB 1.385 13 residues pruned to eliminate duplicates Z: 8 20.479 2.245 0.513 0.860 1.000 0.857 CB 1.676 8 residues pruned to eliminate duplicates Z: 6 13.370 2.041 0.995 0.642 1.000 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 13 13.091 2.051 0.655 0.575 0.750 0.500 N 1.380 13 residues pruned to eliminate duplicates Z: 11 21.281 2.191 0.457 0.835 1.000 0.700 CB 1.579 11 residues pruned to eliminate duplicates Z: 22 15.984 1.956 0.588 0.609 0.905 0.619 CB 1.118 22 residues pruned to eliminate duplicates Z: 15 16.589 2.002 0.414 0.654 0.929 0.643 CB 1.461 15 residues pruned to eliminate duplicates Z: 15 15.748 1.986 0.635 0.593 0.929 0.786 CB 1.277 15 residues pruned to eliminate duplicates Z: 21 20.547 2.009 0.608 0.631 1.000 0.650 CB 1.258 22 residues pruned to eliminate duplicates Z: 17 24.875 2.058 0.899 0.786 0.938 0.625 CB 1.320 17 residues pruned to eliminate duplicates Z: 17 23.243 2.012 0.849 0.583 0.938 0.375 CB 1.538 17 residues pruned to eliminate duplicates Z: 15 18.230 2.053 0.538 0.621 0.929 0.571 CB 1.481 15 residues pruned to eliminate duplicates Z: 9 6.716 1.925 0.554 0.261 0.750 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 11 6.396 1.857 0.347 0.322 0.800 0.300 CB 1.230 Z: 8 4.097 1.268 0.702 0.415 0.857 0.286 N 0.914 8 residues pruned to eliminate duplicates Z: 13 6.386 1.745 0.386 0.229 0.833 0.500 CB 1.256 19 residues pruned to eliminate duplicates Z: 6 5.158 1.480 0.411 0.342 1.000 0.600 CA 1.313 6 residues pruned to eliminate duplicates Z: 6 3.029 1.534 0.525 0.442 0.800 0.400 CB 0.769 Z: 10 11.548 1.717 0.698 0.773 0.889 0.667 CB 1.167 14 residues pruned to eliminate duplicates Z: 10 8.081 1.724 0.688 0.740 0.667 0.556 CB 1.120 11 residues pruned to eliminate duplicates Z: 11 7.579 1.662 0.502 0.705 0.900 0.500 CB 0.885 11 residues pruned to eliminate duplicates Z: 13 8.532 1.746 0.592 0.571 0.750 0.583 CB 1.102 13 residues pruned to eliminate duplicates Z: 11 4.941 1.673 0.666 0.286 0.700 0.500 CB 1.020 11 residues pruned to eliminate duplicates Z: 15 11.782 1.747 0.609 0.410 0.929 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 13 9.596 1.785 0.618 0.473 0.750 0.583 N 1.315 13 residues pruned to eliminate duplicates Z: 13 6.357 1.784 0.628 0.226 0.750 0.250 CB 1.159 13 residues pruned to eliminate duplicates Z: 12 8.367 1.770 0.540 0.405 0.818 0.545 N 1.250 12 residues pruned to eliminate duplicates Z: 16 14.085 1.814 0.690 0.436 0.933 0.400 CB 1.358 16 residues pruned to eliminate duplicates Z: 20 10.657 1.694 0.865 0.466 0.737 0.421 CB 1.087 20 residues pruned to eliminate duplicates Z: 8 9.590 1.691 0.643 0.592 0.857 0.714 CA 1.394 8 residues pruned to eliminate duplicates Z: 16 14.126 1.823 0.662 0.436 0.933 0.667 N 1.378 16 residues pruned to eliminate duplicates Z: 10 12.833 1.778 0.713 0.525 1.000 0.556 CB 1.371 10 residues pruned to eliminate duplicates Z: 7 15.823 1.878 1.058 0.701 1.000 1.000 N 1.391 7 residues pruned to eliminate duplicates Z: 10 6.686 1.661 0.627 0.399 0.778 0.556 N 1.180 10 residues pruned to eliminate duplicates Z: 15 18.462 1.933 0.456 0.791 0.929 0.786 CB 1.462 15 residues pruned to eliminate duplicates Z: 14 15.751 1.972 0.523 0.740 0.923 0.846 CB 1.271 14 residues pruned to eliminate duplicates Z: 13 20.314 2.033 0.545 0.852 1.000 0.833 CB 1.381 13 residues pruned to eliminate duplicates Z: 24 18.499 1.984 0.568 0.620 0.913 0.696 CB 1.213 24 residues pruned to eliminate duplicates Z: 11 15.663 2.047 0.476 0.697 1.000 0.900 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 14.401 2.018 0.769 0.717 0.818 0.545 CB 1.222 12 residues pruned to eliminate duplicates Z: 11 14.697 2.077 0.565 0.804 0.800 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 12 15.235 1.989 0.425 0.714 0.909 0.818 CB 1.469 12 residues pruned to eliminate duplicates Z: 11 17.719 2.093 0.605 0.788 0.900 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 13 12.945 1.971 0.615 0.634 0.833 0.667 CB 1.243 13 residues pruned to eliminate duplicates Z: 17 8.956 1.843 0.341 0.484 0.875 0.500 CB 1.053 30 residues pruned to eliminate duplicates Z: 14 18.707 1.985 0.591 0.794 1.000 0.769 CB 1.270 14 residues pruned to eliminate duplicates Z: 12 15.539 2.032 0.531 0.746 0.909 0.727 CB 1.331 12 residues pruned to eliminate duplicates Z: 16 7.776 1.855 0.489 0.488 0.800 0.400 CB 0.920 16 residues pruned to eliminate duplicates Z: 26 18.466 1.986 0.707 0.622 0.840 0.600 CB 1.156 33 residues pruned to eliminate duplicates Z: 6 6.382 1.486 0.840 0.453 1.000 0.600 O 1.096 6 residues pruned to eliminate duplicates Z: 11 9.810 1.863 0.415 0.546 0.900 0.500 CB 1.251 11 residues pruned to eliminate duplicates Z: 10 9.084 1.892 0.471 0.479 1.000 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 14 10.083 1.868 0.376 0.509 0.846 0.692 CB 1.274 14 residues pruned to eliminate duplicates Z: 12 10.049 1.857 0.354 0.635 0.909 0.545 CB 1.168 12 residues pruned to eliminate duplicates Z: 15 10.743 1.881 0.363 0.502 0.929 0.571 CB 1.203 15 residues pruned to eliminate duplicates Z: 18 8.120 1.809 0.281 0.461 0.824 0.294 CB 1.074 18 residues pruned to eliminate duplicates Z: 12 12.920 1.979 0.498 0.533 1.000 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 9 11.835 1.919 0.665 0.565 0.875 0.500 N 1.406 9 residues pruned to eliminate duplicates Z: 13 12.162 1.918 0.670 0.647 0.917 0.500 CB 1.042 14 residues pruned to eliminate duplicates Z: 9 8.440 1.659 0.511 0.570 0.875 0.375 N 1.272 5 residues pruned to eliminate duplicates Z: 7 8.019 1.853 0.188 0.618 1.000 0.333 CB 1.330 7 residues pruned to eliminate duplicates Z: 8 6.909 1.808 0.117 0.637 0.857 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 12 9.025 1.730 0.404 0.427 0.818 0.545 CB 1.477 9 residues pruned to eliminate duplicates Z: 6 12.232 2.008 0.283 0.796 1.000 0.800 CB 1.638 11 residues pruned to eliminate duplicates Z: 6 7.218 1.884 -0.036 0.693 1.000 0.400 CB 1.489 6 residues pruned to eliminate duplicates Z: 13 7.489 1.759 0.298 0.420 0.750 0.333 CB 1.371 14 residues pruned to eliminate duplicates Z: 7 8.310 1.810 0.568 0.327 1.000 0.500 CB 1.445 4 residues pruned to eliminate duplicates Z: 10 7.589 1.800 0.181 0.585 0.889 0.556 CB 1.234 8 residues pruned to eliminate duplicates Z: 9 8.327 1.843 0.431 0.588 0.750 0.625 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 8.502 1.650 0.228 0.791 1.000 0.889 CB 1.084 9 residues pruned to eliminate duplicates Z: 10 11.405 1.672 0.604 0.792 1.000 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 10 11.611 1.660 0.466 0.706 1.000 0.778 CB 1.319 10 residues pruned to eliminate duplicates Z: 10 7.780 1.617 0.062 0.818 1.000 0.889 CB 1.146 10 residues pruned to eliminate duplicates Z: 8 6.758 1.880 0.219 0.621 0.714 0.429 CB 1.392 8 residues pruned to eliminate duplicates Z: 7 5.597 1.724 0.219 0.570 1.000 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 12 9.364 1.828 0.486 0.733 0.909 0.818 CB 0.927 12 residues pruned to eliminate duplicates Z: 6 3.167 1.719 -0.023 0.696 0.800 0.600 N 0.882 6 residues pruned to eliminate duplicates Z: 7 3.463 1.813 -0.043 0.740 0.833 0.500 CB 0.788 7 residues pruned to eliminate duplicates Z: 11 19.045 1.943 1.134 0.820 1.000 0.900 CB 1.101 14 residues pruned to eliminate duplicates Z: 12 14.206 1.825 0.944 0.835 0.909 0.909 CB 0.994 12 residues pruned to eliminate duplicates Z: 12 14.398 1.904 0.735 0.746 0.909 0.727 CB 1.160 12 residues pruned to eliminate duplicates Z: 12 15.742 1.931 0.802 0.803 1.000 0.818 CB 1.046 12 residues pruned to eliminate duplicates Z: 10 7.341 1.627 0.672 0.394 0.889 0.667 N 1.132 5 residues pruned to eliminate duplicates Z: 16 17.430 1.788 0.482 0.894 1.000 0.667 CB 1.218 24 residues pruned to eliminate duplicates Z: 16 18.558 1.758 0.648 0.903 1.000 0.867 CB 1.179 16 residues pruned to eliminate duplicates Z: 14 8.627 1.701 0.562 0.481 0.769 0.538 N 1.194 15 residues pruned to eliminate duplicates Z: 11 15.707 1.529 1.166 0.793 1.000 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 11.570 1.623 0.906 0.842 0.889 0.889 N 1.045 9 residues pruned to eliminate duplicates Z: 16 15.252 1.639 0.759 0.830 1.000 0.667 CB 1.026 15 residues pruned to eliminate duplicates 370 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 8 E: 6 F: 9 G: 17 H: 15 I: 28 J: 11 K: 18 L: 16 M: 6 N: 28 O: 12 P: 22 Q: 50 R: 21 S: 28 T: 12 U: 10 V: 18 W: 17 CC for partial structure against native data = 24.96 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.581, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.783, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.792, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.802, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.803, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.804, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.798, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2926 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.760 1.914 0.538 0.924 0.917 0.917 CB 1.184 B: 11 7.018 1.944 0.254 0.393 0.800 0.200 CB 1.274 C: 15 24.319 2.048 0.743 0.911 0.929 0.857 CB 1.389 13 residues pruned to eliminate duplicates D: 18 18.602 1.940 0.300 0.867 0.941 0.941 CB 1.390 E: 11 6.778 1.842 0.558 0.412 0.800 0.500 CB 1.023 F: 12 9.777 2.001 0.309 0.429 0.818 0.455 CB 1.481 G: 10 10.565 2.029 0.423 0.565 0.889 0.444 CB 1.288 11 residues pruned to eliminate duplicates H: 15 20.328 1.979 0.605 0.902 0.929 0.929 CB 1.314 15 residues pruned to eliminate duplicates I: 17 18.382 2.042 0.276 0.862 0.938 0.750 CB 1.381 18 residues pruned to eliminate duplicates J: 19 17.926 1.854 0.660 0.770 0.889 0.611 CB 1.217 K: 7 7.223 1.582 0.391 0.752 1.000 0.500 N 1.070 L: 10 19.521 2.068 0.544 0.910 1.000 0.889 N 1.445 M: 11 14.101 1.777 0.359 0.918 1.000 0.900 CB 1.303 11 residues pruned to eliminate duplicates N: 16 22.427 2.020 0.516 0.884 1.000 0.800 CB 1.366 15 residues pruned to eliminate duplicates O: 14 17.763 1.856 0.595 0.761 1.000 0.615 CB 1.319 14 residues pruned to eliminate duplicates P: 13 7.716 1.709 0.343 0.352 0.833 0.833 CB 1.367 Q: 12 9.662 1.622 0.370 0.887 1.000 0.909 CB 0.945 R: 13 13.691 1.951 0.342 0.877 1.000 0.750 CB 1.096 S: 13 14.021 1.797 0.524 0.824 1.000 0.667 CB 1.117 T: 9 17.240 2.005 0.597 0.892 1.000 0.750 CB 1.367 9 residues pruned to eliminate duplicates U: 13 19.649 1.977 0.571 0.907 1.000 1.000 CB 1.299 14 residues pruned to eliminate duplicates V: 17 19.391 1.981 0.541 0.811 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates W: 13 8.336 1.816 0.414 0.454 0.917 0.750 CB 1.072 11 residues pruned to eliminate duplicates X: 17 17.358 1.987 0.429 0.850 0.938 0.750 CB 1.208 17 residues pruned to eliminate duplicates Y: 10 10.205 1.883 -0.070 0.889 1.000 0.889 O 1.399 Z: 12 21.105 1.932 0.690 0.857 1.000 0.818 CB 1.436 12 residues pruned to eliminate duplicates Z: 11 8.876 1.690 0.503 0.850 1.000 1.000 CB 0.819 12 residues pruned to eliminate duplicates Z: 9 13.646 1.737 0.775 0.763 0.875 0.625 N 1.416 Z: 13 17.336 1.923 0.847 0.856 0.833 0.833 N 1.247 6 residues pruned to eliminate duplicates Z: 11 11.817 1.799 0.085 0.891 1.000 0.800 N 1.376 11 residues pruned to eliminate duplicates Z: 14 17.905 1.956 0.461 0.878 0.923 0.846 CB 1.366 14 residues pruned to eliminate duplicates Z: 13 12.871 1.807 0.318 0.774 0.917 0.833 CB 1.336 14 residues pruned to eliminate duplicates Z: 6 2.913 1.524 0.547 0.288 0.600 0.600 N 1.168 Z: 13 14.743 1.935 0.675 0.541 0.917 0.667 CB 1.376 Z: 7 6.641 1.594 0.740 0.755 0.833 0.500 CB 0.935 Z: 13 16.726 1.919 0.467 0.875 1.000 0.750 CB 1.247 11 residues pruned to eliminate duplicates Z: 7 2.134 1.547 0.336 0.535 0.500 0.333 CB 0.814 Z: 9 16.229 1.903 0.666 0.837 0.875 0.875 CB 1.547 9 residues pruned to eliminate duplicates Z: 6 7.644 2.045 0.496 0.872 1.000 1.000 CB 0.814 Z: 10 19.873 2.031 0.720 0.851 1.000 0.778 CB 1.404 10 residues pruned to eliminate duplicates Z: 6 3.664 1.731 0.280 0.192 0.800 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 7 8.755 1.828 0.666 0.846 1.000 0.667 CB 0.872 Z: 35 14.480 1.838 0.397 0.435 0.912 0.500 CB 1.135 26 residues pruned to eliminate duplicates Z: 19 12.542 1.821 0.351 0.759 0.944 0.611 CB 1.010 19 residues pruned to eliminate duplicates Z: 11 10.322 1.988 0.384 0.404 1.000 0.500 CB 1.313 6 1.364 1.668 -0.111 0.115 0.800 0.200 CB 0.836 ? Z: 11 13.409 1.898 0.611 0.524 0.800 0.600 CB 1.693 11 residues pruned to eliminate duplicates Z: 15 11.727 1.929 0.624 0.412 0.929 0.500 CB 1.181 Z: 11 6.107 1.570 0.592 0.278 0.900 0.700 CB 1.104 Z: 7 6.497 2.107 0.219 0.506 1.000 0.833 CB 1.026 7 residues pruned to eliminate duplicates Z: 6 7.310 1.590 0.595 0.812 1.000 0.800 CB 0.982 Z: 17 17.183 1.994 0.540 0.785 0.875 0.688 CB 1.245 17 residues pruned to eliminate duplicates Z: 8 11.415 1.867 0.473 0.814 1.000 0.857 CB 1.195 8 residues pruned to eliminate duplicates Z: 15 9.809 1.817 0.355 0.458 0.857 0.643 CB 1.296 10 residues pruned to eliminate duplicates Z: 8 8.722 1.794 0.487 0.567 0.857 0.857 CB 1.351 Z: 10 6.250 1.731 0.107 0.552 1.000 0.778 CB 1.034 Z: 10 8.249 1.901 0.287 0.472 0.889 0.444 CB 1.302 10 residues pruned to eliminate duplicates 6 1.876 1.599 0.607 0.832 0.800 0.800 CB 0.306 ? Z: 6 5.673 1.683 0.441 0.490 0.800 0.600 N 1.320 Z: 12 22.425 2.050 0.664 0.904 1.000 0.909 CB 1.412 12 residues pruned to eliminate duplicates Z: 7 11.999 1.851 0.339 0.826 1.000 0.833 CB 1.491 7 residues pruned to eliminate duplicates Z: 9 8.452 1.861 0.667 0.781 0.750 0.750 CB 1.002 Z: 8 8.886 1.925 0.349 0.860 1.000 0.857 CB 0.951 Z: 17 10.790 1.858 0.598 0.391 0.812 0.375 CB 1.255 13 residues pruned to eliminate duplicates Z: 14 21.033 1.916 0.566 0.892 1.000 0.615 CB 1.396 10 residues pruned to eliminate duplicates Z: 8 9.821 1.799 0.421 0.739 1.000 0.714 N 1.172 Z: 6 5.364 1.599 1.314 0.414 0.600 0.200 CB 1.181 Z: 7 5.837 1.724 0.291 0.836 1.000 0.667 CB 0.802 Z: 17 14.820 1.795 0.540 0.767 0.938 0.500 CB 1.129 17 residues pruned to eliminate duplicates Z: 14 19.059 1.829 1.154 0.910 1.000 0.846 CB 0.952 14 residues pruned to eliminate duplicates Z: 13 17.462 1.788 0.521 0.874 1.000 0.750 CB 1.348 15 residues pruned to eliminate duplicates Z: 18 12.712 1.904 0.493 0.789 0.824 0.588 CB 1.022 18 residues pruned to eliminate duplicates Z: 6 4.364 1.411 0.032 0.745 1.000 0.600 CB 1.076 Z: 10 13.480 1.629 0.722 0.876 1.000 0.667 N 1.165 Z: 12 6.835 1.958 0.092 0.522 0.818 0.545 CB 1.152 Z: 12 15.415 1.961 0.435 0.563 1.000 0.818 CB 1.554 23 residues pruned to eliminate duplicates Z: 13 7.288 1.644 0.680 0.674 0.833 0.667 CB 0.779 13 residues pruned to eliminate duplicates Z: 8 4.698 1.392 0.277 0.432 1.000 0.286 CB 1.071 Z: 7 4.312 1.649 0.353 0.847 1.000 0.833 CB 0.585 Z: 9 14.238 2.089 0.252 0.887 1.000 1.000 CB 1.389 9 residues pruned to eliminate duplicates Z: 20 5.787 1.618 0.270 0.335 0.684 0.263 CB 1.131 Z: 10 9.691 1.614 0.460 0.879 0.889 0.889 CB 1.119 11 residues pruned to eliminate duplicates Z: 6 11.345 1.959 0.285 0.764 1.000 0.800 N 1.594 6 residues pruned to eliminate duplicates Z: 16 11.133 1.819 0.438 0.715 0.933 0.600 CB 0.968 16 residues pruned to eliminate duplicates Z: 8 4.864 1.645 0.953 0.340 0.571 0.429 N 1.192 Z: 10 12.352 1.823 0.886 0.758 0.889 0.667 N 1.071 10 residues pruned to eliminate duplicates Z: 9 5.529 1.768 0.649 0.869 0.875 0.375 CB 0.560 Z: 9 7.001 1.905 0.515 0.484 0.875 0.750 CB 0.995 Z: 16 17.542 1.882 0.548 0.800 0.867 0.667 CB 1.380 16 residues pruned to eliminate duplicates Z: 6 4.185 1.584 0.417 0.334 0.800 0.400 CB 1.249 Z: 7 10.674 1.958 0.425 0.889 1.000 0.833 N 1.125 7 residues pruned to eliminate duplicates Z: 17 4.453 1.643 0.043 0.305 0.875 0.312 CB 0.922 Z: 11 4.375 1.810 0.005 0.402 0.800 0.600 CB 1.054 Z: 6 12.507 1.866 0.624 0.811 1.000 1.000 CB 1.408 7 residues pruned to eliminate duplicates Z: 10 11.791 2.005 0.183 0.925 1.000 1.000 CB 1.163 10 residues pruned to eliminate duplicates Z: 16 11.084 1.632 0.170 0.927 1.000 0.933 CB 1.050 Z: 16 7.846 1.599 0.496 0.313 0.933 0.533 CB 1.117 12 residues pruned to eliminate duplicates Z: 13 15.506 1.891 0.473 0.814 0.917 0.750 CB 1.335 13 residues pruned to eliminate duplicates Z: 12 11.881 1.968 0.652 0.802 0.818 0.727 CB 1.035 12 residues pruned to eliminate duplicates Z: 31 24.513 2.038 0.579 0.529 0.933 0.567 CB 1.449 72 residues pruned to eliminate duplicates Z: 9 6.324 1.630 0.661 0.790 0.750 0.625 CB 0.854 8 residues pruned to eliminate duplicates 7 1.417 1.850 -0.234 0.883 1.000 1.000 CB 0.295 ? Z: 9 5.214 1.758 0.322 0.806 1.000 0.750 CB 0.607 Z: 7 10.979 1.690 0.490 0.856 1.000 1.000 CB 1.313 6 residues pruned to eliminate duplicates Z: 14 10.552 1.613 0.160 0.827 0.923 0.692 CB 1.277 10 residues pruned to eliminate duplicates Z: 13 24.472 1.971 0.621 0.892 1.000 0.833 N 1.588 13 residues pruned to eliminate duplicates Z: 15 11.095 1.638 0.582 0.784 0.857 0.714 CB 1.040 15 residues pruned to eliminate duplicates Z: 6 4.993 1.798 0.522 0.421 0.800 0.800 C 1.107 Z: 7 9.869 1.791 0.431 0.879 1.000 1.000 CB 1.140 7 residues pruned to eliminate duplicates Z: 15 5.488 1.600 0.125 0.544 0.714 0.286 CB 1.093 8 residues pruned to eliminate duplicates Z: 14 20.097 2.003 0.661 0.903 1.000 0.923 CB 1.194 14 residues pruned to eliminate duplicates Z: 17 19.931 1.928 0.614 0.866 0.938 0.688 CB 1.250 17 residues pruned to eliminate duplicates Z: 10 7.321 1.714 0.505 0.235 0.889 0.333 O 1.447 Z: 11 15.034 1.627 0.627 0.838 1.000 0.300 CB 1.343 7 residues pruned to eliminate duplicates Z: 8 2.488 1.696 0.070 0.318 0.714 0.286 CB 0.887 Z: 7 2.647 1.558 0.042 0.454 0.667 0.500 CB 1.046 Z: 7 3.934 1.544 0.224 0.374 0.833 0.333 CB 1.167 Z: 17 10.869 1.897 0.416 0.434 0.875 0.438 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 7.700 1.590 0.335 0.820 1.000 0.571 CB 1.039 Z: 6 3.549 1.511 0.209 0.439 0.800 0.800 N 1.157 Z: 6 5.909 1.560 0.370 0.513 1.000 0.800 N 1.221 Z: 10 3.415 1.654 0.444 0.410 0.778 0.444 CB 0.673 Z: 7 2.169 1.357 0.450 0.354 0.833 0.333 O 0.633 Z: 12 7.775 1.651 0.831 0.536 0.636 0.273 N 1.176 12 residues pruned to eliminate duplicates Z: 13 14.463 1.864 0.447 0.767 0.917 0.833 CB 1.332 Z: 14 12.245 1.682 0.581 0.868 1.000 0.769 CB 0.934 16 residues pruned to eliminate duplicates Z: 6 5.925 1.757 0.105 0.841 1.000 0.600 CB 1.018 Z: 10 3.182 1.488 0.433 0.366 0.889 0.333 N 0.646 Z: 7 4.922 1.372 0.858 0.344 0.833 0.500 CB 1.120 Z: 11 8.953 1.613 0.433 0.523 0.900 0.500 CB 1.331 9 residues pruned to eliminate duplicates Z: 10 4.831 1.696 0.454 0.394 0.667 0.556 CB 1.095 15 residues pruned to eliminate duplicates Z: 15 19.543 1.946 0.500 0.886 1.000 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 8 9.921 1.761 0.320 0.816 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates 6 1.902 1.456 -0.314 0.346 1.000 0.600 CB 1.006 ? Z: 7 10.284 1.693 0.499 0.826 1.000 0.833 N 1.247 7 residues pruned to eliminate duplicates Z: 7 2.276 1.439 0.287 0.345 0.667 0.667 CB 0.891 Z: 14 7.503 1.682 0.455 0.433 0.846 0.462 CB 1.078 14 residues pruned to eliminate duplicates Z: 7 5.399 1.738 0.276 0.665 1.000 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 14 5.740 1.759 0.214 0.353 0.769 0.615 CB 1.136 9 residues pruned to eliminate duplicates Z: 14 7.193 1.757 0.138 0.417 0.923 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 9 2.714 1.642 -0.165 0.764 1.000 0.875 CB 0.553 Z: 6 3.451 1.374 0.280 0.397 1.000 0.600 N 0.979 Z: 7 8.043 1.635 0.148 0.862 1.000 0.833 N 1.285 7 residues pruned to eliminate duplicates 6 1.879 1.468 -0.057 0.399 1.000 0.800 CB 0.675 ? Z: 9 9.218 1.957 0.242 0.822 0.875 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 7 5.460 1.744 0.848 0.854 1.000 0.833 CB 0.511 Z: 11 4.775 1.570 0.203 0.380 0.800 0.400 N 1.136 Z: 17 16.219 1.752 0.308 0.806 0.938 0.688 CB 1.446 17 residues pruned to eliminate duplicates Z: 15 23.322 2.008 0.812 0.926 1.000 1.000 CB 1.202 15 residues pruned to eliminate duplicates Z: 7 9.535 1.736 0.814 0.536 0.833 0.500 CB 1.431 Z: 11 9.497 1.833 0.460 0.582 0.800 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 7 8.386 1.432 1.405 0.528 1.000 0.667 CB 0.967 Z: 9 7.991 1.709 0.468 0.884 1.000 1.000 CB 0.814 7 residues pruned to eliminate duplicates Z: 9 7.285 1.885 0.455 0.556 0.750 0.625 CB 1.186 11 residues pruned to eliminate duplicates Z: 9 8.245 1.803 0.910 0.377 0.750 0.500 CA 1.287 Z: 6 10.438 1.716 0.774 0.862 0.800 0.600 CB 1.408 7 residues pruned to eliminate duplicates Z: 6 2.506 1.466 0.004 0.354 0.800 0.600 CA 1.115 Z: 7 3.066 1.037 0.981 0.515 0.667 0.667 O 0.901 Z: 8 3.069 1.626 0.523 0.638 0.857 0.571 CB 0.480 6 residues pruned to eliminate duplicates Z: 7 2.970 1.523 0.564 0.272 0.500 0.167 CB 1.319 7 residues pruned to eliminate duplicates Z: 17 6.021 1.842 0.195 0.252 0.750 0.375 CB 1.213 14 residues pruned to eliminate duplicates Z: 12 8.916 1.802 0.623 0.608 0.636 0.455 CB 1.304 12 residues pruned to eliminate duplicates Z: 7 4.869 1.936 0.127 0.510 0.833 0.667 CB 1.082 Z: 6 2.108 1.483 0.639 0.292 0.600 0.400 C 0.816 Z: 10 6.995 1.470 0.717 0.783 1.000 0.667 CB 0.720 Z: 19 6.833 1.489 0.568 0.336 0.722 0.500 N 1.142 14 residues pruned to eliminate duplicates Z: 6 5.987 1.644 0.118 0.688 1.000 0.600 CB 1.226 6 residues pruned to eliminate duplicates 9 1.959 1.468 0.573 0.353 0.625 0.500 CB 0.563 ? Z: 7 3.930 1.734 0.509 0.178 0.667 0.333 N 1.357 Z: 10 6.246 1.626 0.505 0.840 1.000 0.778 CB 0.635 10 residues pruned to eliminate duplicates Z: 8 6.895 1.897 0.383 0.896 1.000 0.857 CB 0.711 8 residues pruned to eliminate duplicates 9 1.787 1.610 0.149 0.067 0.625 0.375 CB 0.964 ? Z: 15 7.938 1.772 0.424 0.479 0.786 0.500 CB 1.093 Z: 11 4.288 1.493 0.441 0.545 0.700 0.400 N 0.862 11 residues pruned to eliminate duplicates Z: 6 2.954 1.514 1.018 0.298 0.600 0.400 CB 0.903 Z: 7 5.398 1.433 0.381 0.857 1.000 0.833 N 0.821 7 residues pruned to eliminate duplicates Z: 8 3.460 1.619 0.278 0.371 0.714 0.429 N 1.016 Z: 9 8.146 1.798 0.418 0.548 0.875 0.625 N 1.232 9 residues pruned to eliminate duplicates Z: 12 4.101 1.580 0.151 0.255 0.818 0.364 CB 1.100 Z: 11 7.157 1.561 0.491 0.466 0.900 0.600 CB 1.118 15 residues pruned to eliminate duplicates Z: 7 3.260 1.292 0.676 0.278 0.833 0.667 O 0.948 Z: 13 7.522 1.811 0.464 0.632 0.833 0.500 CB 0.868 11 residues pruned to eliminate duplicates Z: 11 15.342 1.842 0.453 0.792 1.000 0.600 N 1.403 11 residues pruned to eliminate duplicates Z: 6 3.148 1.233 0.380 0.397 1.000 0.800 CA 0.922 Z: 7 4.902 1.558 0.746 0.349 0.833 0.500 CB 1.040 6 1.399 1.571 -0.100 0.768 1.000 0.800 CB 0.349 ? 8 1.594 1.344 0.481 0.201 0.571 0.429 N 0.756 ? Z: 10 11.669 1.640 0.710 0.861 0.889 0.556 CB 1.147 10 residues pruned to eliminate duplicates Z: 21 9.176 1.883 0.395 0.424 0.850 0.400 CB 0.995 Z: 6 4.466 1.368 0.602 0.473 0.800 0.400 CB 1.171 6 1.640 1.411 0.546 0.478 0.800 0.600 N 0.430 ? Z: 10 12.082 1.795 0.466 0.714 1.000 0.667 O 1.260 10 residues pruned to eliminate duplicates Z: 12 5.419 1.631 0.277 0.486 0.909 0.636 CB 0.876 12 residues pruned to eliminate duplicates Z: 10 2.667 1.313 0.632 0.347 0.778 0.444 N 0.630 Z: 11 4.634 1.624 0.026 0.563 0.900 0.400 CB 0.920 Z: 7 5.451 1.468 0.385 0.610 0.833 0.500 N 1.184 Using tripeptides from previous cycle as seeds Z: 10 13.213 1.729 0.688 0.774 1.000 0.889 N 1.185 10 residues pruned to eliminate duplicates Z: 13 6.063 1.727 0.199 0.583 0.917 0.500 CB 0.852 13 residues pruned to eliminate duplicates Z: 15 7.084 1.664 0.429 0.437 0.786 0.571 CB 1.082 15 residues pruned to eliminate duplicates Z: 15 6.568 1.583 0.561 0.512 0.786 0.571 CB 0.893 15 residues pruned to eliminate duplicates Z: 12 4.714 1.421 0.396 0.341 0.727 0.455 CB 1.172 Z: 7 3.529 1.161 0.563 0.484 1.000 0.833 CB 0.807 6 residues pruned to eliminate duplicates Z: 9 17.951 1.872 0.832 0.861 0.875 0.875 CB 1.555 8 residues pruned to eliminate duplicates Z: 9 15.008 1.906 0.473 0.784 0.875 0.625 CB 1.683 9 residues pruned to eliminate duplicates Z: 9 9.068 1.876 0.467 0.555 0.750 0.500 CB 1.473 9 residues pruned to eliminate duplicates Z: 11 10.613 1.671 0.474 0.562 0.900 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 8 13.382 1.913 0.668 0.690 0.857 0.571 CB 1.554 8 residues pruned to eliminate duplicates Z: 10 12.253 1.766 0.674 0.650 0.889 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 10 15.473 1.678 0.660 0.893 1.000 0.889 CB 1.330 10 residues pruned to eliminate duplicates Z: 18 16.014 1.894 0.282 0.846 0.941 0.824 CB 1.263 18 residues pruned to eliminate duplicates Z: 10 11.078 2.086 0.505 0.574 0.889 0.444 N 1.232 10 residues pruned to eliminate duplicates Z: 15 10.466 2.022 0.354 0.619 0.786 0.500 CB 1.162 15 residues pruned to eliminate duplicates Z: 12 12.573 2.094 0.428 0.753 0.909 0.636 N 1.113 12 residues pruned to eliminate duplicates Z: 17 10.467 1.921 0.464 0.645 0.750 0.625 N 1.084 17 residues pruned to eliminate duplicates Z: 13 21.194 2.141 0.671 0.739 0.917 0.750 CB 1.506 13 residues pruned to eliminate duplicates Z: 17 26.742 2.026 0.508 0.919 1.000 0.875 CB 1.542 17 residues pruned to eliminate duplicates Z: 17 25.268 2.049 0.474 0.897 1.000 0.562 CB 1.497 17 residues pruned to eliminate duplicates Z: 18 22.661 1.963 0.538 0.861 0.941 0.941 CB 1.422 18 residues pruned to eliminate duplicates Z: 17 18.118 2.075 0.389 0.864 0.875 0.812 CB 1.316 17 residues pruned to eliminate duplicates Z: 17 26.215 2.081 0.531 0.871 1.000 0.875 N 1.500 17 residues pruned to eliminate duplicates Z: 16 24.152 2.067 0.697 0.854 0.933 0.600 CB 1.407 16 residues pruned to eliminate duplicates Z: 15 17.623 1.980 0.541 0.619 1.000 0.429 CB 1.379 15 residues pruned to eliminate duplicates Z: 18 25.831 2.013 0.625 0.851 0.941 0.882 CB 1.507 18 residues pruned to eliminate duplicates Z: 16 23.988 2.023 0.741 0.876 0.933 0.667 CB 1.369 16 residues pruned to eliminate duplicates Z: 14 12.528 1.978 0.310 0.517 0.923 0.769 N 1.429 11 residues pruned to eliminate duplicates Z: 11 12.750 1.853 0.603 0.702 0.800 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 13 14.661 1.953 0.566 0.691 0.833 0.750 N 1.394 25 residues pruned to eliminate duplicates Z: 10 17.122 1.913 0.534 0.913 0.889 0.778 CB 1.549 10 residues pruned to eliminate duplicates Z: 11 16.163 2.016 0.507 0.728 0.900 0.800 CB 1.522 15 residues pruned to eliminate duplicates Z: 13 13.340 1.753 0.728 0.825 0.833 0.750 O 1.151 9 residues pruned to eliminate duplicates Z: 12 18.438 1.795 0.554 0.875 1.000 0.818 CB 1.450 16 residues pruned to eliminate duplicates Z: 13 18.777 1.799 0.587 0.873 1.000 0.750 O 1.382 12 residues pruned to eliminate duplicates Z: 12 19.921 1.860 0.698 0.874 1.000 0.818 CB 1.384 12 residues pruned to eliminate duplicates Z: 18 14.061 1.867 0.519 0.580 0.824 0.588 CB 1.352 17 residues pruned to eliminate duplicates Z: 13 17.763 1.855 0.599 0.766 1.000 0.583 CB 1.366 14 residues pruned to eliminate duplicates Z: 13 16.935 1.828 0.610 0.769 1.000 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 12 5.970 1.610 0.716 0.309 0.727 0.273 N 1.107 12 residues pruned to eliminate duplicates Z: 7 4.371 1.781 0.329 0.296 0.833 0.167 CB 1.137 7 residues pruned to eliminate duplicates Z: 16 12.842 2.024 0.465 0.697 0.800 0.467 CB 1.167 16 residues pruned to eliminate duplicates Z: 15 12.776 2.063 0.358 0.729 0.786 0.571 CB 1.262 15 residues pruned to eliminate duplicates Z: 13 14.580 2.017 0.412 0.754 0.917 0.667 CB 1.286 13 residues pruned to eliminate duplicates Z: 23 14.537 1.908 0.443 0.550 0.955 0.591 CB 1.124 34 residues pruned to eliminate duplicates Z: 10 9.275 1.987 0.456 0.845 0.778 0.667 CB 1.021 10 residues pruned to eliminate duplicates Z: 12 11.335 2.092 0.204 0.804 1.000 0.727 CB 1.041 12 residues pruned to eliminate duplicates Z: 23 11.444 1.882 0.291 0.529 0.909 0.545 CB 1.073 23 residues pruned to eliminate duplicates Z: 12 11.836 2.011 0.317 0.753 1.000 0.818 CB 1.075 12 residues pruned to eliminate duplicates Z: 22 12.738 1.878 0.345 0.564 0.905 0.571 CB 1.143 22 residues pruned to eliminate duplicates Z: 23 16.039 2.014 0.430 0.595 0.864 0.682 CB 1.256 23 residues pruned to eliminate duplicates Z: 39 14.230 1.886 0.480 0.627 0.842 0.658 CB 0.872 32 residues pruned to eliminate duplicates Z: 18 17.972 2.049 0.364 0.698 1.000 0.529 CB 1.302 18 residues pruned to eliminate duplicates Z: 20 17.715 2.052 0.412 0.597 0.895 0.579 CB 1.430 20 residues pruned to eliminate duplicates Z: 26 14.682 1.873 0.399 0.529 0.840 0.600 CB 1.296 26 residues pruned to eliminate duplicates Z: 11 11.923 1.973 0.572 0.368 0.900 0.600 CB 1.556 11 residues pruned to eliminate duplicates Z: 25 15.676 1.912 0.603 0.470 0.917 0.542 CB 1.174 25 residues pruned to eliminate duplicates Z: 23 16.647 1.973 0.310 0.607 0.909 0.682 CB 1.364 23 residues pruned to eliminate duplicates Z: 32 15.637 1.958 0.301 0.524 0.871 0.677 CB 1.237 32 residues pruned to eliminate duplicates Z: 14 8.015 1.919 0.506 0.384 0.769 0.538 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 2.632 1.609 0.697 0.284 0.800 0.600 CB 0.688 6 residues pruned to eliminate duplicates Z: 13 9.489 1.682 0.250 0.725 0.917 0.583 CB 1.161 9 residues pruned to eliminate duplicates Z: 12 10.955 1.729 0.519 0.862 0.818 0.636 CB 1.128 13 residues pruned to eliminate duplicates Z: 11 10.796 1.683 0.403 0.879 0.900 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 13 8.063 1.707 0.481 0.620 0.750 0.417 CB 1.096 13 residues pruned to eliminate duplicates Z: 11 9.233 1.729 0.502 0.757 0.800 0.700 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 8.775 1.925 0.165 0.882 1.000 0.857 CB 1.070 8 residues pruned to eliminate duplicates Z: 8 6.269 1.939 0.216 0.729 0.857 0.571 N 0.954 8 residues pruned to eliminate duplicates Z: 9 5.279 1.789 0.219 0.599 1.000 0.750 CB 0.778 9 residues pruned to eliminate duplicates Z: 11 8.696 1.797 0.479 0.740 0.700 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 12 9.463 1.817 0.317 0.603 1.000 0.545 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 10.710 1.896 0.273 0.749 1.000 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 14 8.092 1.751 0.298 0.525 0.923 0.846 CB 1.043 13 residues pruned to eliminate duplicates Z: 13 10.244 1.784 0.344 0.811 1.000 0.583 CB 0.941 13 residues pruned to eliminate duplicates Z: 14 8.904 1.700 0.509 0.491 1.000 0.538 CB 0.972 14 residues pruned to eliminate duplicates Z: 7 9.241 1.964 0.540 0.820 1.000 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 17 8.614 1.768 0.314 0.560 0.875 0.500 CB 0.999 17 residues pruned to eliminate duplicates Z: 17 10.930 1.827 0.316 0.595 0.938 0.500 CB 1.107 12 residues pruned to eliminate duplicates Z: 14 11.629 1.736 0.524 0.779 0.923 0.692 CB 1.033 15 residues pruned to eliminate duplicates Z: 12 10.931 1.861 0.475 0.656 0.818 0.545 CB 1.269 12 residues pruned to eliminate duplicates Z: 17 10.541 1.793 0.530 0.596 0.875 0.688 CB 1.001 17 residues pruned to eliminate duplicates Z: 19 10.497 1.807 0.292 0.641 0.889 0.500 CB 1.045 19 residues pruned to eliminate duplicates Z: 17 10.245 1.736 0.493 0.527 0.938 0.500 CB 1.026 17 residues pruned to eliminate duplicates Z: 6 3.738 1.822 -0.278 0.515 1.000 0.200 CB 1.252 6 residues pruned to eliminate duplicates Z: 7 4.566 1.498 0.400 0.420 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 4.833 1.547 0.107 0.419 1.000 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 10 21.604 2.024 0.706 0.890 1.000 0.889 N 1.500 10 residues pruned to eliminate duplicates Z: 10 22.214 2.026 0.723 0.868 1.000 0.778 N 1.551 10 residues pruned to eliminate duplicates Z: 12 12.665 1.820 0.710 0.672 0.818 0.636 O 1.279 12 residues pruned to eliminate duplicates Z: 13 15.845 1.978 0.632 0.664 0.833 0.833 N 1.461 13 residues pruned to eliminate duplicates Z: 11 19.941 1.932 0.589 0.888 1.000 0.700 N 1.479 11 residues pruned to eliminate duplicates Z: 11 17.921 1.922 0.759 0.715 0.900 0.700 N 1.533 11 residues pruned to eliminate duplicates Z: 11 21.691 1.981 0.718 0.877 1.000 0.800 N 1.464 11 residues pruned to eliminate duplicates Z: 10 19.880 2.048 0.867 0.796 0.889 0.556 N 1.505 10 residues pruned to eliminate duplicates Z: 17 18.811 1.813 0.782 0.723 0.938 0.688 CB 1.270 14 residues pruned to eliminate duplicates Z: 16 20.528 1.861 0.674 0.900 0.933 0.867 N 1.303 17 residues pruned to eliminate duplicates Z: 13 14.512 1.898 0.791 0.876 0.833 0.750 CB 1.075 13 residues pruned to eliminate duplicates Z: 16 20.031 1.901 0.711 0.808 0.933 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 19 19.037 1.772 0.746 0.682 1.000 0.611 CB 1.227 20 residues pruned to eliminate duplicates Z: 16 21.893 1.840 0.798 0.812 1.000 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 13 6.739 1.820 0.204 0.421 0.917 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 6 4.688 1.557 0.646 0.465 1.000 0.800 N 0.847 6 residues pruned to eliminate duplicates Z: 19 11.431 1.659 0.506 0.403 0.944 0.333 CB 1.264 Z: 9 8.162 1.544 0.679 0.622 0.875 0.375 N 1.134 9 residues pruned to eliminate duplicates Z: 11 6.550 1.689 0.830 0.351 0.700 0.200 N 1.125 11 residues pruned to eliminate duplicates Z: 8 5.992 1.776 0.555 0.455 1.000 0.286 CB 0.859 8 residues pruned to eliminate duplicates Z: 22 5.651 1.576 0.488 0.258 0.714 0.095 N 0.971 22 residues pruned to eliminate duplicates Z: 14 4.525 1.727 0.433 0.306 0.615 0.154 CB 1.022 14 residues pruned to eliminate duplicates Z: 12 4.553 1.591 0.690 0.255 0.636 0.273 CB 1.063 12 residues pruned to eliminate duplicates Z: 6 2.043 1.418 0.342 0.563 0.800 0.400 CB 0.564 6 residues pruned to eliminate duplicates Z: 11 6.635 1.629 0.571 0.237 0.800 0.300 CB 1.391 13 residues pruned to eliminate duplicates Z: 11 8.488 1.536 0.364 0.745 0.800 0.400 O 1.287 11 residues pruned to eliminate duplicates Z: 13 6.900 1.600 0.391 0.260 0.917 0.500 CA 1.285 15 residues pruned to eliminate duplicates Z: 8 5.408 1.577 0.054 0.451 1.000 0.429 O 1.293 8 residues pruned to eliminate duplicates Z: 10 4.382 1.552 0.359 0.319 0.778 0.333 CB 1.087 10 residues pruned to eliminate duplicates Z: 13 6.331 1.816 0.330 0.383 0.833 0.500 CB 1.028 13 residues pruned to eliminate duplicates Z: 14 8.346 1.746 0.434 0.385 0.846 0.308 CB 1.235 14 residues pruned to eliminate duplicates Z: 8 4.873 1.726 0.319 0.558 0.857 0.571 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 10.019 1.831 0.581 0.791 1.000 0.833 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 9.218 1.839 0.536 0.822 1.000 0.833 CB 1.008 7 residues pruned to eliminate duplicates Z: 8 6.454 1.675 0.338 0.669 1.000 0.571 CB 0.932 8 residues pruned to eliminate duplicates Z: 6 4.006 1.815 0.224 0.579 0.800 0.800 CB 0.935 7 residues pruned to eliminate duplicates Z: 8 10.100 1.592 0.432 0.859 1.000 0.857 O 1.232 8 residues pruned to eliminate duplicates Z: 7 7.522 1.750 0.289 0.715 1.000 0.833 N 1.120 7 residues pruned to eliminate duplicates Z: 11 8.023 1.658 0.497 0.685 0.700 0.700 N 1.233 11 residues pruned to eliminate duplicates Z: 9 14.534 1.718 0.507 0.827 1.000 0.750 N 1.496 9 residues pruned to eliminate duplicates Z: 16 6.785 1.469 0.451 0.449 0.867 0.333 N 1.000 16 residues pruned to eliminate duplicates Z: 10 12.603 1.780 0.388 0.715 1.000 0.444 N 1.400 10 residues pruned to eliminate duplicates Z: 10 15.293 1.797 0.521 0.829 1.000 0.556 N 1.403 10 residues pruned to eliminate duplicates Z: 10 16.413 1.827 0.751 0.728 1.000 0.556 CB 1.392 10 residues pruned to eliminate duplicates Z: 10 15.620 1.818 0.639 0.748 1.000 0.778 CB 1.400 10 residues pruned to eliminate duplicates Z: 6 5.245 1.575 1.165 0.538 0.600 0.400 N 1.104 5 residues pruned to eliminate duplicates Z: 7 8.987 1.981 0.628 0.520 0.833 0.667 CB 1.339 16 residues pruned to eliminate duplicates Z: 8 5.901 1.646 0.593 0.483 0.857 0.429 CB 1.010 8 residues pruned to eliminate duplicates Z: 10 8.673 2.006 0.615 0.368 1.000 0.667 CB 1.028 11 residues pruned to eliminate duplicates Z: 8 7.280 1.983 0.716 0.509 0.714 0.571 CB 1.122 9 residues pruned to eliminate duplicates Z: 11 8.557 1.861 0.405 0.583 0.800 0.600 CB 1.194 11 residues pruned to eliminate duplicates Z: 15 11.952 1.884 0.654 0.480 0.929 0.571 CB 1.127 15 residues pruned to eliminate duplicates Z: 16 7.271 1.838 0.593 0.400 0.800 0.467 CB 0.891 16 residues pruned to eliminate duplicates Z: 14 10.374 1.792 0.667 0.440 0.923 0.308 CB 1.110 14 residues pruned to eliminate duplicates Z: 14 8.530 1.881 0.087 0.437 0.923 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 15 14.383 1.968 0.388 0.562 0.857 0.571 CB 1.545 15 residues pruned to eliminate duplicates Z: 16 9.742 1.823 0.367 0.576 0.800 0.733 CB 1.173 15 residues pruned to eliminate duplicates Z: 14 16.931 1.771 0.616 0.869 1.000 0.923 CB 1.199 14 residues pruned to eliminate duplicates Z: 18 12.472 1.755 0.551 0.537 1.000 0.706 CB 1.071 17 residues pruned to eliminate duplicates Z: 9 10.376 1.754 0.822 0.874 1.000 0.750 CB 0.836 9 residues pruned to eliminate duplicates Z: 9 9.640 1.740 0.709 0.740 0.875 0.750 O 1.057 10 residues pruned to eliminate duplicates Z: 17 15.995 1.631 0.513 0.870 1.000 0.812 CB 1.183 16 residues pruned to eliminate duplicates Z: 13 13.191 1.854 0.589 0.841 0.833 0.583 CB 1.156 13 residues pruned to eliminate duplicates Z: 7 7.878 1.820 0.816 0.254 1.000 0.333 CA 1.292 6 residues pruned to eliminate duplicates Z: 12 14.858 1.695 0.715 0.631 1.000 0.364 CB 1.362 12 residues pruned to eliminate duplicates Z: 12 12.223 1.886 0.512 0.470 0.818 0.545 CB 1.629 12 residues pruned to eliminate duplicates Z: 10 16.747 1.994 0.606 0.590 1.000 0.556 N 1.599 10 residues pruned to eliminate duplicates Z: 15 19.799 2.009 0.587 0.637 0.929 0.571 CB 1.572 15 residues pruned to eliminate duplicates Z: 13 20.009 1.988 0.882 0.634 0.917 0.667 N 1.486 13 residues pruned to eliminate duplicates Z: 17 20.574 2.013 0.662 0.628 1.000 0.312 CB 1.363 17 residues pruned to eliminate duplicates Z: 21 21.363 1.979 0.818 0.524 0.850 0.350 CB 1.525 21 residues pruned to eliminate duplicates Z: 22 20.145 1.970 0.583 0.583 0.952 0.619 CB 1.367 22 residues pruned to eliminate duplicates Z: 20 21.581 2.047 0.742 0.574 0.895 0.474 CB 1.444 20 residues pruned to eliminate duplicates Z: 22 16.438 1.939 0.558 0.530 0.857 0.571 CB 1.345 22 residues pruned to eliminate duplicates Z: 21 19.942 1.948 0.682 0.558 0.950 0.550 CB 1.355 21 residues pruned to eliminate duplicates Z: 23 17.482 1.932 0.620 0.532 0.773 0.500 CB 1.494 23 residues pruned to eliminate duplicates Z: 19 26.963 2.053 0.734 0.645 1.000 0.500 CB 1.560 19 residues pruned to eliminate duplicates Z: 43 25.883 1.975 0.606 0.512 0.929 0.619 CB 1.341 61 residues pruned to eliminate duplicates Z: 6 6.117 1.951 0.398 0.388 0.800 0.200 CB 1.411 6 residues pruned to eliminate duplicates Z: 15 11.253 2.048 0.561 0.337 1.000 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 29 13.158 1.853 0.439 0.389 0.929 0.393 CB 1.129 29 residues pruned to eliminate duplicates Z: 14 9.819 2.055 0.370 0.421 0.846 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 14 9.629 2.025 0.329 0.439 1.000 0.538 CB 1.056 14 residues pruned to eliminate duplicates Z: 23 14.964 1.969 0.676 0.364 0.909 0.455 CB 1.230 23 residues pruned to eliminate duplicates Z: 25 12.515 1.901 0.480 0.398 0.875 0.625 CB 1.155 25 residues pruned to eliminate duplicates Z: 22 16.531 2.026 0.415 0.555 0.857 0.571 CB 1.392 31 residues pruned to eliminate duplicates Z: 11 9.912 1.652 0.535 0.725 0.900 0.300 CB 1.121 11 residues pruned to eliminate duplicates Z: 49 23.508 1.959 0.447 0.479 0.917 0.438 CB 1.335 49 residues pruned to eliminate duplicates Z: 31 14.707 1.996 0.420 0.380 0.833 0.533 CB 1.291 31 residues pruned to eliminate duplicates Z: 22 12.355 1.972 0.617 0.303 0.810 0.429 CB 1.300 22 residues pruned to eliminate duplicates Z: 30 16.781 2.000 0.406 0.396 0.931 0.517 CB 1.328 30 residues pruned to eliminate duplicates Z: 29 16.302 1.992 0.378 0.492 0.893 0.500 CB 1.266 29 residues pruned to eliminate duplicates Z: 31 16.277 2.039 0.357 0.545 0.900 0.533 CB 1.142 31 residues pruned to eliminate duplicates Z: 25 15.314 1.985 0.401 0.463 0.833 0.500 CB 1.401 21 residues pruned to eliminate duplicates Z: 11 20.485 1.951 0.772 0.872 1.000 0.500 CB 1.366 11 residues pruned to eliminate duplicates Z: 8 5.416 1.971 0.508 0.533 0.714 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 10 5.591 1.948 0.240 0.392 0.667 0.444 CB 1.298 10 residues pruned to eliminate duplicates Z: 27 13.786 1.987 0.540 0.375 0.808 0.462 CB 1.250 27 residues pruned to eliminate duplicates Z: 14 19.896 1.990 0.816 0.680 1.000 0.769 CB 1.294 15 residues pruned to eliminate duplicates Z: 6 3.188 1.321 0.349 0.378 1.000 0.000 CB 0.911 4 residues pruned to eliminate duplicates Z: 13 6.624 1.519 0.311 0.607 0.833 0.500 O 1.041 7 residues pruned to eliminate duplicates Z: 7 4.624 1.576 0.433 0.806 1.000 0.500 CB 0.640 7 residues pruned to eliminate duplicates Z: 21 4.605 1.536 0.231 0.226 0.650 0.300 CB 1.154 17 residues pruned to eliminate duplicates Z: 8 8.166 1.703 0.285 0.800 0.857 0.571 CB 1.266 16 residues pruned to eliminate duplicates Z: 8 9.980 1.713 0.353 0.838 1.000 0.857 CB 1.216 16 residues pruned to eliminate duplicates Z: 7 7.641 1.795 0.064 0.790 1.000 1.000 CB 1.265 7 residues pruned to eliminate duplicates Z: 20 9.493 1.766 0.395 0.507 0.789 0.526 CB 1.112 31 residues pruned to eliminate duplicates Z: 9 8.300 1.652 0.512 0.882 0.875 0.625 CB 0.971 9 residues pruned to eliminate duplicates Z: 14 7.972 1.553 0.625 0.504 0.769 0.615 N 1.134 14 residues pruned to eliminate duplicates Z: 20 11.919 1.725 0.610 0.468 0.789 0.579 CB 1.288 8 residues pruned to eliminate duplicates 6 1.539 1.128 0.096 0.341 0.800 0.400 CB 0.827 ? Z: 16 16.954 1.946 0.350 0.854 1.000 0.800 CB 1.231 16 residues pruned to eliminate duplicates Z: 13 18.166 2.111 0.439 0.818 1.000 0.833 CB 1.310 13 residues pruned to eliminate duplicates Z: 26 21.792 2.003 0.637 0.636 0.920 0.560 CB 1.273 26 residues pruned to eliminate duplicates Z: 15 21.260 2.002 0.739 0.907 0.929 0.929 CB 1.250 15 residues pruned to eliminate duplicates Z: 14 16.241 2.037 0.547 0.751 0.923 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 13 15.007 2.097 0.712 0.658 0.833 0.667 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 16.334 2.049 0.776 0.643 0.917 0.750 CB 1.236 13 residues pruned to eliminate duplicates Z: 11 14.939 2.165 0.533 0.753 0.900 0.800 CB 1.263 11 residues pruned to eliminate duplicates Z: 12 13.345 2.037 0.565 0.713 0.818 0.545 CB 1.272 12 residues pruned to eliminate duplicates Z: 14 11.989 2.037 0.804 0.653 0.846 0.538 CB 0.927 14 residues pruned to eliminate duplicates Z: 13 15.269 2.096 0.827 0.628 0.833 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 23 15.810 2.072 0.451 0.625 0.864 0.591 CB 1.153 23 residues pruned to eliminate duplicates Z: 12 12.623 1.984 0.526 0.751 0.818 0.727 CB 1.229 12 residues pruned to eliminate duplicates Z: 23 17.313 2.059 0.676 0.575 0.864 0.500 CB 1.153 23 residues pruned to eliminate duplicates Z: 22 17.651 1.951 0.724 0.590 0.952 0.476 CB 1.103 23 residues pruned to eliminate duplicates Z: 6 7.864 1.644 0.942 0.404 1.000 0.200 O 1.218 6 residues pruned to eliminate duplicates Z: 21 17.879 2.111 0.500 0.593 0.850 0.500 CB 1.358 21 residues pruned to eliminate duplicates Z: 10 4.968 1.741 0.351 0.433 0.778 0.333 CB 0.970 9 residues pruned to eliminate duplicates Z: 8 9.297 1.696 0.605 0.787 1.000 0.714 CB 1.003 8 residues pruned to eliminate duplicates Z: 8 9.758 1.722 0.628 0.802 0.857 0.714 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 13.099 1.727 0.987 0.785 0.857 0.857 N 1.310 8 residues pruned to eliminate duplicates Z: 6 8.168 1.933 0.693 0.724 0.800 0.600 CB 1.140 6 residues pruned to eliminate duplicates Z: 9 7.060 1.745 0.510 0.444 0.875 0.625 N 1.147 7 residues pruned to eliminate duplicates Z: 8 7.415 1.785 0.444 0.558 0.714 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 10 11.279 1.747 0.504 0.624 0.889 0.667 CB 1.432 7 residues pruned to eliminate duplicates Z: 7 10.530 1.762 0.688 0.777 1.000 0.667 CB 1.132 7 residues pruned to eliminate duplicates Z: 11 6.117 1.693 0.338 0.420 0.800 0.400 CB 1.160 11 residues pruned to eliminate duplicates Z: 8 9.174 1.783 0.662 0.406 0.857 0.571 N 1.507 8 residues pruned to eliminate duplicates Z: 10 15.156 1.811 0.553 0.619 1.000 0.444 N 1.604 10 residues pruned to eliminate duplicates Z: 8 13.104 1.932 0.485 0.501 1.000 0.571 CB 1.725 8 residues pruned to eliminate duplicates Z: 6 3.382 1.663 1.014 0.191 0.600 0.200 N 1.089 6 residues pruned to eliminate duplicates Z: 10 9.528 1.760 0.461 0.621 0.889 0.778 CB 1.240 15 residues pruned to eliminate duplicates Z: 7 12.865 1.878 0.528 0.853 1.000 0.667 CB 1.353 7 residues pruned to eliminate duplicates Z: 19 6.054 1.547 0.237 0.319 0.833 0.500 CB 1.092 12 residues pruned to eliminate duplicates Z: 8 11.315 1.820 0.434 0.675 1.000 0.714 O 1.395 8 residues pruned to eliminate duplicates Z: 11 9.479 1.688 0.505 0.532 0.900 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 7 8.125 1.703 0.714 0.700 0.833 0.500 O 1.137 7 residues pruned to eliminate duplicates Z: 8 8.016 1.673 0.513 0.466 0.857 0.571 CB 1.446 8 residues pruned to eliminate duplicates Z: 15 7.283 1.613 0.383 0.417 0.786 0.643 CB 1.211 15 residues pruned to eliminate duplicates Z: 7 6.871 2.087 0.280 0.678 1.000 0.833 CB 0.891 7 residues pruned to eliminate duplicates Z: 8 6.190 1.799 0.313 0.755 0.714 0.571 N 1.104 8 residues pruned to eliminate duplicates Z: 8 5.566 1.937 0.323 0.642 0.857 0.714 CB 0.838 8 residues pruned to eliminate duplicates Z: 11 11.923 1.729 0.596 0.779 0.900 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 15 12.175 1.706 0.593 0.765 0.929 0.643 CB 1.019 15 residues pruned to eliminate duplicates Z: 15 12.654 1.677 0.563 0.871 0.929 0.714 CB 1.013 15 residues pruned to eliminate duplicates Z: 12 16.237 1.894 0.635 0.791 1.000 0.727 CB 1.225 12 residues pruned to eliminate duplicates Z: 14 15.108 1.669 0.864 0.861 0.923 0.769 CB 1.073 14 residues pruned to eliminate duplicates Z: 8 9.649 1.681 0.857 0.720 1.000 0.857 CB 0.958 5 residues pruned to eliminate duplicates Z: 6 8.958 1.797 0.721 0.844 1.000 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 9 6.310 1.635 0.649 0.576 0.750 0.625 N 1.025 9 residues pruned to eliminate duplicates Z: 9 6.855 1.533 0.999 0.670 0.750 0.500 CB 0.902 9 residues pruned to eliminate duplicates Z: 7 2.259 1.668 0.159 0.470 0.833 0.667 CB 0.590 7 residues pruned to eliminate duplicates Z: 11 7.999 1.698 0.667 0.595 0.800 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 12 8.713 1.679 0.450 0.648 0.909 0.545 CB 1.034 13 residues pruned to eliminate duplicates Z: 11 10.676 1.684 0.472 0.813 0.900 0.900 CB 1.152 11 residues pruned to eliminate duplicates Z: 13 8.645 1.599 0.331 0.833 1.000 0.833 CB 0.880 11 residues pruned to eliminate duplicates Z: 12 9.633 1.595 0.766 0.748 0.909 0.636 CB 0.908 12 residues pruned to eliminate duplicates Z: 17 12.102 1.745 0.693 0.349 0.812 0.312 CB 1.485 29 residues pruned to eliminate duplicates Z: 11 6.668 1.617 0.713 0.672 0.800 0.300 CB 0.812 11 residues pruned to eliminate duplicates Z: 15 9.362 1.732 0.514 0.304 0.857 0.357 CB 1.384 15 residues pruned to eliminate duplicates Z: 12 9.268 1.814 0.610 0.419 0.818 0.727 N 1.273 12 residues pruned to eliminate duplicates Z: 13 8.921 1.747 0.640 0.382 0.917 0.583 N 1.111 13 residues pruned to eliminate duplicates Z: 19 8.378 1.813 0.686 0.280 0.722 0.444 CB 1.146 19 residues pruned to eliminate duplicates Z: 18 10.979 1.816 0.532 0.439 0.882 0.529 CB 1.155 18 residues pruned to eliminate duplicates Z: 18 11.354 1.832 0.677 0.496 0.824 0.706 CB 1.092 18 residues pruned to eliminate duplicates Z: 14 11.365 1.893 0.871 0.446 0.769 0.615 CB 1.223 11 residues pruned to eliminate duplicates 402 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 8 D: 10 E: 17 F: 13 G: 35 H: 12 I: 20 J: 15 K: 6 L: 18 M: 14 N: 11 O: 22 P: 51 Q: 19 R: 24 S: 12 T: 15 U: 16 V: 18 W: 20 X: 9 CC for partial structure against native data = 26.66 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.583, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.786, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.798, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.807, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.808, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.807, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.805, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.802, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2858 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 504 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 17.184 1.992 0.669 0.862 1.000 0.769 CB 1.053 B: 12 16.901 1.868 0.504 0.895 0.909 0.818 O 1.430 C: 12 6.426 1.744 0.316 0.479 0.909 0.545 CB 0.948 D: 17 17.495 1.895 0.308 0.878 1.000 0.938 CB 1.280 E: 13 9.931 1.911 0.558 0.360 0.750 0.583 CB 1.493 F: 9 9.899 1.739 0.472 0.514 1.000 0.375 CB 1.348 G: 7 7.278 2.016 0.174 0.827 1.000 0.667 CB 0.946 H: 11 17.635 2.000 0.533 0.815 1.000 0.800 CB 1.384 I: 8 5.774 1.813 0.183 0.851 1.000 1.000 CB 0.753 8 residues pruned to eliminate duplicates J: 19 16.273 1.871 0.367 0.857 0.944 0.833 CB 1.170 16 residues pruned to eliminate duplicates K: 9 9.950 1.567 0.394 0.871 1.000 0.750 O 1.175 L: 13 13.739 1.926 0.259 0.875 1.000 0.750 CB 1.190 M: 10 9.540 1.822 0.421 0.887 0.889 0.778 CB 0.997 N: 12 22.696 2.117 0.587 0.910 1.000 0.909 CB 1.444 O: 10 8.024 1.802 0.638 0.281 0.889 0.444 CB 1.306 11 residues pruned to eliminate duplicates P: 12 15.732 2.047 0.497 0.897 1.000 0.818 CB 1.108 12 residues pruned to eliminate duplicates Q: 11 21.953 2.046 0.514 0.901 1.000 1.000 CB 1.600 R: 6 11.090 2.001 0.233 0.792 1.000 0.800 CB 1.556 S: 14 21.213 1.896 0.712 0.891 1.000 0.846 CB 1.303 14 residues pruned to eliminate duplicates T: 10 21.139 1.973 0.709 0.894 1.000 0.778 N 1.499 10 residues pruned to eliminate duplicates U: 13 19.870 1.945 0.644 0.807 0.917 0.833 CB 1.498 13 residues pruned to eliminate duplicates V: 17 14.261 1.914 0.068 0.899 1.000 0.938 CB 1.247 17 residues pruned to eliminate duplicates W: 11 13.472 1.939 0.804 0.848 0.900 0.800 CB 1.004 11 residues pruned to eliminate duplicates X: 10 5.943 1.946 0.299 0.512 0.889 0.556 CB 0.872 Y: 14 22.806 2.019 0.514 0.886 1.000 0.923 CB 1.493 13 residues pruned to eliminate duplicates Z: 7 12.222 2.033 0.264 0.866 1.000 1.000 CB 1.422 Z: 8 12.992 2.001 0.411 0.755 0.857 0.571 CB 1.617 6 residues pruned to eliminate duplicates Z: 11 10.807 1.923 0.383 0.465 1.000 0.900 CB 1.331 Z: 17 16.417 1.932 0.185 0.872 1.000 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 11 17.621 1.983 0.353 0.886 1.000 0.800 N 1.499 11 residues pruned to eliminate duplicates Z: 6 3.761 1.503 0.279 0.761 0.800 0.800 CB 0.867 Z: 7 7.343 1.903 0.307 0.879 1.000 1.000 CB 0.874 Z: 10 4.967 1.888 0.169 0.336 0.778 0.556 CB 1.153 10 residues pruned to eliminate duplicates Z: 12 13.845 1.801 0.937 0.529 0.909 0.455 CB 1.279 Z: 6 6.241 1.752 0.709 0.395 0.800 0.400 CB 1.302 Z: 25 9.736 1.953 0.154 0.421 0.917 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 6 7.218 1.415 0.624 0.848 1.000 1.000 N 1.042 Z: 6 11.550 1.819 0.819 0.706 0.800 0.600 N 1.618 Z: 11 12.269 2.030 0.658 0.897 1.000 0.800 CB 0.825 11 residues pruned to eliminate duplicates Z: 14 24.875 1.930 0.724 0.862 1.000 0.846 CB 1.522 11 residues pruned to eliminate duplicates Z: 9 13.763 2.002 0.388 0.843 0.875 0.375 CB 1.490 9 residues pruned to eliminate duplicates Z: 12 10.634 1.694 0.281 0.888 1.000 1.000 CB 1.065 9 residues pruned to eliminate duplicates Z: 15 13.104 1.913 0.542 0.774 0.857 0.571 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 5.141 1.350 1.440 0.454 0.800 0.600 CB 0.915 Z: 17 21.433 1.973 0.386 0.865 1.000 0.875 CB 1.435 20 residues pruned to eliminate duplicates Z: 8 7.868 1.804 0.363 0.538 0.857 0.714 N 1.360 Z: 6 6.364 1.981 0.686 0.294 0.800 0.400 N 1.341 Z: 17 9.760 1.571 0.338 0.792 1.000 0.562 CB 0.898 17 residues pruned to eliminate duplicates Z: 12 16.127 1.899 0.884 0.587 0.909 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 12 10.896 1.781 0.507 0.856 0.909 0.727 CB 0.993 Z: 11 6.933 1.917 0.189 0.377 0.700 0.500 CB 1.568 8 residues pruned to eliminate duplicates Z: 8 6.957 1.878 0.050 0.639 1.000 0.571 CB 1.171 Z: 15 13.885 1.741 0.350 0.723 0.929 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 13 11.521 1.700 0.611 0.912 0.917 0.583 CB 0.939 13 residues pruned to eliminate duplicates Z: 8 5.313 1.771 0.178 0.435 0.714 0.429 CB 1.442 Z: 10 8.606 1.954 0.234 0.360 1.000 0.556 CB 1.384 12 residues pruned to eliminate duplicates Z: 11 9.679 2.020 0.441 0.432 0.900 0.800 CB 1.254 22 residues pruned to eliminate duplicates Z: 13 7.551 1.762 0.188 0.365 0.833 0.417 CB 1.445 10 residues pruned to eliminate duplicates Z: 9 5.751 1.736 -0.068 0.780 1.000 0.625 CB 0.982 Z: 9 3.617 1.910 0.359 0.233 0.500 0.250 CB 1.344 9 residues pruned to eliminate duplicates Z: 13 15.954 1.836 0.338 0.829 1.000 0.833 CB 1.410 11 residues pruned to eliminate duplicates Z: 13 7.103 1.942 0.303 0.460 0.917 0.583 CB 0.921 14 residues pruned to eliminate duplicates Z: 16 17.763 1.887 0.402 0.867 1.000 0.600 CB 1.268 17 residues pruned to eliminate duplicates Z: 8 8.081 1.796 0.149 0.855 1.000 0.857 N 1.093 8 residues pruned to eliminate duplicates Z: 7 9.981 1.781 0.716 0.732 1.000 0.833 CB 1.083 6 residues pruned to eliminate duplicates Z: 7 7.781 1.938 0.562 0.577 0.833 0.500 CB 1.169 8 residues pruned to eliminate duplicates Z: 10 3.890 1.474 0.584 0.286 0.778 0.667 CB 0.908 6 1.702 1.543 0.158 0.280 0.600 0.400 N 0.911 ? Z: 12 5.331 1.594 0.695 0.273 0.727 0.636 CB 1.058 Z: 7 3.149 1.835 -0.066 0.313 0.833 0.333 CB 1.108 Z: 18 13.829 1.859 0.351 0.842 0.941 0.824 CB 1.058 18 residues pruned to eliminate duplicates Z: 6 4.249 1.372 0.588 0.719 0.800 0.600 N 0.894 6 residues pruned to eliminate duplicates Z: 9 10.429 1.650 0.456 0.851 1.000 0.875 CB 1.136 Z: 6 10.920 1.841 0.275 0.772 1.000 0.400 N 1.635 6 residues pruned to eliminate duplicates Z: 6 4.874 1.613 0.482 0.453 0.800 0.800 N 1.196 Z: 8 4.955 1.871 0.255 0.882 1.000 0.857 CB 0.577 Z: 6 4.504 1.791 0.762 0.302 0.600 0.600 CB 1.328 Z: 14 9.053 1.635 0.594 0.791 0.923 0.692 CB 0.809 14 residues pruned to eliminate duplicates Z: 15 16.658 1.707 0.299 0.876 1.000 0.929 CB 1.459 14 residues pruned to eliminate duplicates Z: 11 3.629 1.797 0.004 0.405 1.000 0.300 CB 0.702 Z: 13 23.087 1.971 0.514 0.857 1.000 0.917 N 1.646 13 residues pruned to eliminate duplicates Z: 11 13.441 1.815 0.481 0.888 1.000 0.900 CB 1.140 Z: 10 14.095 1.703 0.917 0.786 0.889 0.556 N 1.260 9 residues pruned to eliminate duplicates Z: 7 4.782 1.561 0.802 0.360 0.833 0.333 N 0.969 6 residues pruned to eliminate duplicates Z: 8 12.910 1.834 0.721 0.709 1.000 0.714 CB 1.278 6 1.917 1.766 -0.190 0.535 0.800 0.600 CB 0.723 ? Z: 11 11.808 1.819 0.660 0.514 0.900 0.600 CB 1.355 12 residues pruned to eliminate duplicates Z: 6 3.250 1.438 0.405 0.281 0.800 0.600 CA 1.151 Z: 13 14.379 1.889 0.843 0.852 0.917 0.750 CB 0.962 13 residues pruned to eliminate duplicates Z: 8 13.175 1.872 0.720 0.680 0.857 0.571 N 1.529 8 residues pruned to eliminate duplicates Z: 15 20.107 1.867 1.048 0.893 0.929 0.643 CB 1.086 14 residues pruned to eliminate duplicates Z: 10 3.947 1.478 0.097 0.272 1.000 0.444 CB 1.051 Z: 11 9.110 2.050 0.031 0.882 1.000 0.900 CB 0.986 11 residues pruned to eliminate duplicates Z: 21 15.064 1.990 0.501 0.548 0.750 0.550 CB 1.435 21 residues pruned to eliminate duplicates Z: 31 14.944 1.987 0.343 0.509 0.733 0.467 CB 1.382 32 residues pruned to eliminate duplicates Z: 8 8.229 1.728 0.184 0.812 0.857 0.857 CB 1.352 Z: 8 5.786 1.660 0.703 0.319 0.714 0.429 CB 1.322 Z: 6 5.109 1.852 0.208 0.806 0.800 0.800 CB 0.977 5 residues pruned to eliminate duplicates Z: 7 2.274 1.759 0.033 0.887 1.000 1.000 CB 0.368 Z: 16 18.249 1.693 0.504 0.912 1.000 0.867 O 1.310 15 residues pruned to eliminate duplicates Z: 8 8.634 1.657 0.165 0.785 1.000 0.429 O 1.314 7 residues pruned to eliminate duplicates Z: 10 8.358 1.750 0.230 0.829 1.000 0.778 CB 0.974 10 residues pruned to eliminate duplicates Z: 6 4.034 1.468 0.175 0.737 1.000 0.600 N 0.845 Z: 7 8.368 1.579 0.950 0.707 1.000 0.667 CB 0.919 Z: 10 10.340 1.671 0.508 0.888 1.000 0.778 CB 0.986 7 residues pruned to eliminate duplicates 8 1.064 1.380 0.407 0.396 0.714 0.429 CB 0.324 ? Z: 8 9.546 2.064 0.399 0.503 0.857 0.857 N 1.453 12 residues pruned to eliminate duplicates Z: 11 5.411 1.618 0.230 0.408 0.800 0.300 N 1.183 Z: 7 14.899 1.931 0.845 0.895 1.000 0.833 CB 1.223 9 residues pruned to eliminate duplicates Z: 12 5.655 1.649 0.326 0.462 0.818 0.545 CB 0.990 12 residues pruned to eliminate duplicates Z: 14 25.863 1.990 0.852 0.921 1.000 0.615 N 1.369 15 residues pruned to eliminate duplicates Z: 8 5.175 1.787 0.259 0.538 0.857 0.857 CB 0.977 Z: 7 11.007 1.846 0.889 0.807 1.000 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 12 3.447 1.636 0.449 0.304 0.818 0.455 CB 0.667 Z: 19 18.209 1.838 0.633 0.751 0.944 0.778 CB 1.210 16 residues pruned to eliminate duplicates Z: 18 6.367 1.698 0.432 0.425 0.765 0.353 CB 0.898 7 residues pruned to eliminate duplicates Z: 8 3.440 1.436 0.709 0.240 0.714 0.429 N 1.003 Z: 6 2.002 1.412 0.925 0.292 0.400 0.400 N 1.039 Z: 9 14.147 2.133 0.567 0.811 0.875 0.500 CB 1.305 9 residues pruned to eliminate duplicates Z: 13 5.543 1.572 0.329 0.248 0.833 0.417 N 1.229 Z: 10 5.125 1.757 0.102 0.337 0.778 0.333 CB 1.356 10 residues pruned to eliminate duplicates Z: 10 6.829 1.817 0.174 0.447 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 14 17.622 1.747 0.727 0.884 1.000 0.923 CB 1.170 16 residues pruned to eliminate duplicates Z: 6 3.559 1.629 0.551 0.590 0.800 0.600 CB 0.723 Z: 18 11.857 1.828 0.484 0.481 0.882 0.706 CB 1.224 7 residues pruned to eliminate duplicates Z: 7 2.238 1.857 0.109 0.876 1.000 1.000 CB 0.322 2 residues pruned to eliminate duplicates Z: 7 6.257 1.840 0.574 0.366 0.833 0.667 CB 1.223 7 residues pruned to eliminate duplicates Z: 7 8.240 1.775 0.728 0.516 0.833 0.667 CB 1.296 6 residues pruned to eliminate duplicates Z: 11 16.240 1.902 0.458 0.847 1.000 1.000 CB 1.375 11 residues pruned to eliminate duplicates Z: 8 7.354 1.913 0.245 0.534 1.000 0.857 CB 1.129 14 residues pruned to eliminate duplicates Z: 10 9.298 1.785 0.286 0.883 1.000 0.667 CB 0.976 6 1.515 1.293 0.023 0.287 0.800 0.400 CB 0.814 ? 8 1.440 1.552 0.538 0.364 0.714 0.429 CB 0.369 ? Z: 12 16.554 1.849 0.619 0.927 0.909 0.909 CB 1.285 12 residues pruned to eliminate duplicates Z: 15 18.434 1.914 0.808 0.845 0.857 0.500 CB 1.235 15 residues pruned to eliminate duplicates Z: 37 19.237 1.880 0.525 0.501 0.833 0.556 N 1.341 43 residues pruned to eliminate duplicates Z: 16 8.013 1.825 0.190 0.294 0.867 0.467 CB 1.384 17 residues pruned to eliminate duplicates Z: 9 3.423 1.450 0.752 0.255 0.625 0.375 N 1.010 Z: 8 4.827 1.587 0.587 0.338 0.857 0.429 CB 1.008 Z: 10 10.904 1.526 0.809 0.840 1.000 0.778 CB 0.983 Z: 14 18.977 1.871 0.562 0.807 0.923 0.615 CB 1.492 14 residues pruned to eliminate duplicates Z: 17 8.167 1.812 0.586 0.270 0.750 0.375 N 1.230 14 residues pruned to eliminate duplicates Z: 8 9.893 1.547 0.460 0.825 1.000 0.857 CB 1.249 4 residues pruned to eliminate duplicates Z: 8 9.022 1.784 0.319 0.668 1.000 0.714 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 11.095 1.870 0.788 0.367 1.000 0.500 CB 1.562 9 residues pruned to eliminate duplicates Z: 13 10.245 1.592 0.692 0.851 0.833 0.750 CB 0.975 13 residues pruned to eliminate duplicates Z: 8 4.258 1.869 0.384 0.426 0.714 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 9 8.406 1.612 0.427 0.836 1.000 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 6 5.841 1.820 0.368 0.362 1.000 0.800 CB 1.217 Z: 14 11.494 1.937 0.482 0.547 0.846 0.769 CB 1.253 23 residues pruned to eliminate duplicates Z: 9 2.883 1.451 0.101 0.308 0.875 0.375 CB 0.903 Z: 6 4.948 1.716 -0.098 0.594 1.000 0.200 N 1.307 Z: 19 19.595 1.806 0.400 0.901 1.000 0.889 CB 1.304 19 residues pruned to eliminate duplicates Z: 15 4.642 1.415 0.326 0.469 0.786 0.500 CB 0.869 Z: 19 13.833 1.928 0.498 0.604 0.833 0.611 CB 1.227 18 residues pruned to eliminate duplicates Z: 21 13.656 1.843 0.408 0.613 0.850 0.650 CB 1.244 21 residues pruned to eliminate duplicates Z: 7 4.542 1.657 0.041 0.419 1.000 0.333 CA 1.170 6 residues pruned to eliminate duplicates Z: 8 6.070 1.645 0.017 0.582 0.857 0.714 CB 1.478 7 residues pruned to eliminate duplicates Z: 7 6.397 1.716 -0.005 0.787 1.000 0.833 CB 1.189 Z: 12 11.320 1.629 0.566 0.878 1.000 0.909 CB 0.971 12 residues pruned to eliminate duplicates 6 1.129 1.288 0.159 0.100 0.800 0.200 CB 0.705 ? Z: 11 9.090 1.791 0.290 0.718 0.900 0.800 CB 1.135 10 residues pruned to eliminate duplicates Z: 12 13.199 1.907 0.524 0.812 1.000 0.545 CB 1.044 14 residues pruned to eliminate duplicates Z: 6 3.592 1.510 0.873 0.588 0.800 0.400 CB 0.652 6 residues pruned to eliminate duplicates Z: 8 7.209 1.712 0.369 0.761 0.714 0.571 CB 1.291 Z: 7 3.457 1.518 0.327 0.764 0.833 0.833 CB 0.665 Z: 15 22.169 1.868 0.807 0.841 0.929 0.429 N 1.410 15 residues pruned to eliminate duplicates Z: 14 18.400 1.847 0.427 0.842 1.000 0.692 CB 1.442 13 residues pruned to eliminate duplicates Z: 9 3.152 1.636 0.485 0.193 0.625 0.375 CB 1.058 Z: 8 2.640 1.403 0.121 0.348 0.857 0.714 CB 0.872 Z: 12 13.273 1.919 0.573 0.824 0.818 0.545 CB 1.224 12 residues pruned to eliminate duplicates Z: 11 6.932 1.784 0.648 0.495 0.800 0.500 CB 0.937 9 residues pruned to eliminate duplicates Z: 12 8.047 1.660 0.747 0.332 0.818 0.455 CB 1.229 10 residues pruned to eliminate duplicates Z: 11 2.699 1.501 0.257 0.251 0.700 0.200 N 0.861 Z: 10 7.096 1.875 0.511 0.439 0.778 0.444 CB 1.144 10 residues pruned to eliminate duplicates Z: 10 13.345 1.860 0.935 0.748 0.889 0.889 CB 1.114 10 residues pruned to eliminate duplicates Z: 8 2.586 1.302 0.612 0.390 0.714 0.429 CB 0.732 Z: 6 3.751 1.464 0.370 0.525 0.800 0.400 N 1.020 Z: 8 4.651 1.518 -0.007 0.687 0.857 0.714 O 1.146 Z: 6 5.019 1.525 0.497 0.598 0.800 0.400 CB 1.119 Z: 15 6.808 1.801 0.410 0.316 0.857 0.571 CB 1.025 Z: 14 9.453 1.997 0.416 0.332 0.846 0.538 CB 1.317 14 residues pruned to eliminate duplicates Z: 6 2.894 1.703 0.112 0.311 0.600 0.400 N 1.404 Z: 6 3.025 1.709 0.376 0.218 0.800 0.200 N 1.001 Z: 7 2.124 1.414 0.776 0.288 0.500 0.500 CB 0.877 Z: 18 13.795 1.731 0.456 0.819 0.941 0.529 CB 1.069 36 residues pruned to eliminate duplicates Z: 9 2.820 1.550 0.256 0.263 0.625 0.500 N 1.074 Z: 6 8.167 1.855 0.509 0.549 1.000 0.600 CA 1.243 6 residues pruned to eliminate duplicates Z: 16 15.336 1.830 0.559 0.636 0.933 0.733 CB 1.308 16 residues pruned to eliminate duplicates Z: 6 3.907 1.472 0.308 0.575 0.800 0.600 N 1.055 Z: 11 6.431 1.543 0.293 0.740 0.900 0.800 CB 0.914 11 residues pruned to eliminate duplicates Z: 10 10.546 1.718 0.335 0.799 1.000 0.778 CB 1.180 10 residues pruned to eliminate duplicates Z: 6 3.077 1.526 0.246 0.297 1.000 0.600 CB 0.908 Z: 6 2.451 1.491 0.395 0.306 0.600 0.400 O 1.090 6 1.322 1.026 0.655 0.455 0.800 0.600 CB 0.456 ? Z: 8 6.607 1.625 0.415 0.364 1.000 0.571 CA 1.256 Z: 13 11.075 1.728 0.506 0.806 1.000 0.667 CB 0.941 10 residues pruned to eliminate duplicates Z: 17 3.953 1.705 0.063 0.346 0.688 0.562 CB 0.937 2 residues pruned to eliminate duplicates 6 1.416 1.804 -0.069 0.441 0.600 0.600 CB 0.668 ? Z: 10 12.388 1.770 0.517 0.804 0.889 0.778 CB 1.327 10 residues pruned to eliminate duplicates Z: 7 4.822 1.831 0.299 0.833 1.000 0.667 CB 0.621 6 residues pruned to eliminate duplicates Z: 9 7.104 1.738 0.302 0.375 0.875 0.250 N 1.451 Z: 9 3.648 1.593 0.233 0.433 0.750 0.500 CB 0.938 Z: 7 6.212 1.466 0.638 0.879 1.000 1.000 CB 0.766 Z: 6 3.819 1.547 0.949 0.684 0.800 0.600 CB 0.598 7 residues pruned to eliminate duplicates Z: 6 2.393 1.278 0.245 0.320 0.800 0.400 N 1.025 Z: 7 2.263 1.362 0.496 0.400 0.667 0.500 CB 0.756 Z: 8 6.850 1.317 0.621 0.586 1.000 0.714 CB 1.117 Z: 8 6.206 1.844 0.122 0.672 1.000 0.571 CB 0.967 8 residues pruned to eliminate duplicates Z: 7 5.202 1.626 0.502 0.532 0.833 0.500 N 1.011 8 residues pruned to eliminate duplicates Z: 7 5.664 1.857 0.568 0.336 0.833 0.667 CB 1.140 Z: 12 6.985 1.632 0.779 0.513 0.909 0.545 CB 0.787 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.640 1.534 0.761 0.430 1.000 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 9 8.670 1.610 0.435 0.664 1.000 0.375 N 1.140 9 residues pruned to eliminate duplicates Z: 9 9.799 1.856 0.485 0.796 1.000 0.625 CB 0.970 9 residues pruned to eliminate duplicates Z: 6 4.425 1.722 0.677 0.508 0.800 0.200 CB 0.850 7 residues pruned to eliminate duplicates Z: 11 8.906 1.752 0.737 0.739 0.700 0.500 CB 1.067 11 residues pruned to eliminate duplicates Z: 11 8.350 1.786 0.367 0.642 0.900 0.400 N 1.052 11 residues pruned to eliminate duplicates Z: 12 8.801 1.767 0.676 0.694 0.818 0.818 CB 0.918 12 residues pruned to eliminate duplicates Z: 13 11.923 1.754 0.403 0.724 1.000 0.667 N 1.143 13 residues pruned to eliminate duplicates Z: 16 6.136 1.627 0.562 0.430 0.733 0.533 CB 0.914 15 residues pruned to eliminate duplicates Z: 6 3.177 1.411 0.560 0.655 1.000 0.800 CB 0.559 Z: 6 2.316 1.082 0.530 0.407 1.000 0.400 CB 0.690 6 residues pruned to eliminate duplicates 6 1.696 0.968 0.573 0.678 1.000 0.600 CA 0.423 ? Z: 8 2.361 0.984 0.539 0.527 0.714 0.714 CA 0.804 5 residues pruned to eliminate duplicates Z: 9 18.984 1.922 1.205 0.833 0.750 0.625 CB 1.584 10 residues pruned to eliminate duplicates Z: 8 14.990 1.961 0.340 0.827 1.000 0.857 CB 1.625 8 residues pruned to eliminate duplicates Z: 10 12.205 1.790 0.587 0.666 0.889 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 9 11.922 1.919 0.487 0.681 0.875 0.625 CB 1.430 9 residues pruned to eliminate duplicates Z: 10 10.032 1.735 0.825 0.685 0.778 0.778 CB 1.145 10 residues pruned to eliminate duplicates Z: 10 8.602 1.812 0.637 0.583 0.778 0.667 CB 1.148 10 residues pruned to eliminate duplicates Z: 9 18.073 1.952 0.704 0.868 1.000 0.875 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 18.564 1.986 0.536 0.870 1.000 0.875 CB 1.571 9 residues pruned to eliminate duplicates Z: 12 14.607 2.061 0.498 0.675 0.909 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 11 17.023 2.038 0.500 0.740 1.000 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 10 9.089 1.987 0.421 0.558 0.889 0.667 CB 1.141 10 residues pruned to eliminate duplicates Z: 12 13.445 1.975 0.481 0.706 0.909 0.727 N 1.263 12 residues pruned to eliminate duplicates Z: 16 11.222 1.907 0.429 0.647 0.800 0.533 N 1.158 16 residues pruned to eliminate duplicates Z: 15 13.136 1.881 0.525 0.686 0.857 0.429 N 1.204 15 residues pruned to eliminate duplicates Z: 16 10.303 1.804 0.492 0.511 0.800 0.400 N 1.223 16 residues pruned to eliminate duplicates Z: 25 17.362 1.894 0.438 0.696 0.958 0.500 CB 1.135 17 residues pruned to eliminate duplicates Z: 19 17.599 1.809 0.443 0.841 1.000 0.667 CB 1.185 19 residues pruned to eliminate duplicates Z: 19 19.915 1.873 0.567 0.753 0.944 0.667 CB 1.351 19 residues pruned to eliminate duplicates Z: 28 18.311 1.842 0.473 0.628 0.926 0.630 CB 1.243 27 residues pruned to eliminate duplicates Z: 16 20.939 1.954 0.489 0.936 1.000 1.000 CB 1.294 16 residues pruned to eliminate duplicates Z: 16 21.930 2.043 0.488 0.922 1.000 0.867 CB 1.310 16 residues pruned to eliminate duplicates Z: 14 5.325 1.718 0.265 0.472 0.846 0.538 CB 0.826 14 residues pruned to eliminate duplicates Z: 15 13.134 1.900 0.502 0.852 0.857 0.429 CB 1.061 15 residues pruned to eliminate duplicates Z: 13 13.474 1.776 0.337 0.739 0.917 0.833 N 1.442 13 residues pruned to eliminate duplicates Z: 12 12.269 1.889 0.317 0.581 1.000 0.545 N 1.375 12 residues pruned to eliminate duplicates Z: 11 9.885 1.905 0.230 0.603 0.800 0.600 CB 1.512 11 residues pruned to eliminate duplicates Z: 11 16.400 1.965 0.634 0.750 0.900 0.900 CB 1.436 11 residues pruned to eliminate duplicates Z: 14 13.817 1.828 0.522 0.588 0.923 0.615 CB 1.371 10 residues pruned to eliminate duplicates Z: 14 15.632 1.801 0.377 0.844 0.923 0.769 CB 1.409 14 residues pruned to eliminate duplicates Z: 16 13.382 1.854 0.284 0.681 0.933 0.733 CB 1.316 16 residues pruned to eliminate duplicates Z: 18 13.250 1.773 0.453 0.601 0.941 0.471 CB 1.204 18 residues pruned to eliminate duplicates Z: 19 15.020 1.741 0.471 0.603 0.889 0.667 N 1.410 19 residues pruned to eliminate duplicates Z: 15 14.183 1.858 0.365 0.636 0.929 0.714 CB 1.416 15 residues pruned to eliminate duplicates Z: 14 16.153 1.903 0.329 0.739 1.000 0.769 N 1.430 14 residues pruned to eliminate duplicates Z: 16 7.513 1.784 0.452 0.334 0.867 0.467 CB 1.036 19 residues pruned to eliminate duplicates Z: 7 7.070 1.814 0.567 0.522 1.000 0.833 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 7.401 2.041 0.232 0.329 0.875 0.625 CB 1.434 9 residues pruned to eliminate duplicates Z: 20 12.812 2.056 0.548 0.555 0.737 0.579 CB 1.188 20 residues pruned to eliminate duplicates Z: 10 7.097 2.015 0.199 0.371 0.778 0.222 N 1.445 10 residues pruned to eliminate duplicates Z: 19 8.774 1.975 0.166 0.449 0.889 0.556 CB 1.064 19 residues pruned to eliminate duplicates Z: 11 7.996 1.899 0.303 0.255 0.900 0.400 CB 1.504 11 residues pruned to eliminate duplicates Z: 21 11.394 1.969 0.198 0.496 0.800 0.450 CB 1.355 21 residues pruned to eliminate duplicates Z: 20 14.895 2.014 0.341 0.545 0.789 0.421 CB 1.533 20 residues pruned to eliminate duplicates Z: 16 8.936 1.958 0.245 0.637 0.800 0.533 CB 1.040 16 residues pruned to eliminate duplicates Z: 9 12.048 2.100 0.416 0.859 0.875 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 13 11.507 1.974 0.533 0.583 0.833 0.583 CB 1.217 13 residues pruned to eliminate duplicates Z: 22 11.035 1.876 0.486 0.473 0.714 0.524 CB 1.243 22 residues pruned to eliminate duplicates Z: 11 9.332 1.944 0.216 0.736 0.900 0.800 CB 1.122 11 residues pruned to eliminate duplicates Z: 9 10.552 2.057 0.325 0.682 0.875 0.750 CB 1.324 9 residues pruned to eliminate duplicates Z: 22 11.946 1.923 0.562 0.512 0.762 0.476 CB 1.126 22 residues pruned to eliminate duplicates Z: 28 15.147 2.034 0.397 0.453 0.815 0.444 CB 1.322 28 residues pruned to eliminate duplicates Z: 29 16.216 1.978 0.457 0.415 0.929 0.607 CB 1.252 33 residues pruned to eliminate duplicates Z: 15 16.509 2.007 0.493 0.757 0.929 0.571 CB 1.262 15 residues pruned to eliminate duplicates Z: 17 14.086 2.065 0.336 0.575 0.938 0.625 CB 1.267 17 residues pruned to eliminate duplicates Z: 22 15.395 2.035 0.378 0.465 0.905 0.619 CB 1.372 22 residues pruned to eliminate duplicates Z: 31 12.822 1.914 0.359 0.359 0.867 0.567 CB 1.208 31 residues pruned to eliminate duplicates Z: 21 16.817 2.028 0.424 0.461 0.950 0.700 CB 1.427 21 residues pruned to eliminate duplicates Z: 30 17.664 1.956 0.372 0.497 0.897 0.517 CB 1.367 30 residues pruned to eliminate duplicates Z: 36 15.796 1.966 0.375 0.409 0.800 0.486 CB 1.359 36 residues pruned to eliminate duplicates Z: 32 13.771 1.967 0.392 0.424 0.774 0.452 CB 1.264 32 residues pruned to eliminate duplicates Z: 19 15.313 1.990 0.362 0.558 0.833 0.722 CB 1.510 19 residues pruned to eliminate duplicates Z: 13 10.030 1.988 0.278 0.403 0.833 0.583 CB 1.514 11 residues pruned to eliminate duplicates Z: 6 4.588 1.401 0.541 0.558 1.000 0.600 CA 0.899 6 residues pruned to eliminate duplicates Z: 10 9.339 1.762 0.408 0.875 0.778 0.556 CB 1.173 10 residues pruned to eliminate duplicates Z: 10 6.809 1.673 0.162 0.880 0.778 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 8 6.827 1.769 0.302 0.755 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 9 6.898 1.731 0.469 0.788 0.625 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 8 9.523 1.853 0.372 0.794 1.000 0.429 CB 1.094 8 residues pruned to eliminate duplicates Z: 12 9.864 1.698 0.376 0.655 0.909 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 8.229 1.812 0.443 0.766 1.000 0.833 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 9.384 1.882 0.586 0.795 0.833 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 6 2.538 1.446 0.291 0.442 1.000 0.400 N 0.645 18 residues pruned to eliminate duplicates Z: 20 8.340 1.747 0.335 0.533 0.789 0.684 CB 1.007 19 residues pruned to eliminate duplicates Z: 13 8.054 1.736 0.364 0.680 0.917 0.500 CB 0.908 13 residues pruned to eliminate duplicates Z: 16 6.692 1.782 0.485 0.552 0.800 0.467 CB 0.776 16 residues pruned to eliminate duplicates Z: 18 14.096 1.829 0.542 0.613 1.000 0.588 CB 1.089 20 residues pruned to eliminate duplicates Z: 12 7.655 1.704 0.239 0.797 0.909 0.727 CB 0.928 12 residues pruned to eliminate duplicates Z: 12 8.168 1.846 0.186 0.544 1.000 0.636 CB 1.077 15 residues pruned to eliminate duplicates Z: 8 4.079 1.752 -0.263 0.864 1.000 1.000 CB 0.875 8 residues pruned to eliminate duplicates Z: 16 9.379 1.763 0.587 0.430 0.867 0.667 CB 1.074 16 residues pruned to eliminate duplicates Z: 10 9.858 1.804 0.632 0.730 0.889 0.667 CB 1.021 10 residues pruned to eliminate duplicates Z: 13 7.643 1.812 0.264 0.570 1.000 0.667 CB 0.900 13 residues pruned to eliminate duplicates Z: 18 9.697 1.806 0.433 0.548 0.941 0.647 CB 0.922 18 residues pruned to eliminate duplicates Z: 6 4.373 1.785 0.360 0.523 1.000 0.400 CB 0.788 5 residues pruned to eliminate duplicates Z: 6 7.187 1.661 0.625 0.430 1.000 0.200 CB 1.280 6 residues pruned to eliminate duplicates Z: 9 3.296 1.743 0.119 0.267 0.750 0.125 N 1.039 9 residues pruned to eliminate duplicates Z: 9 7.554 1.610 0.305 0.433 1.000 0.375 N 1.364 7 residues pruned to eliminate duplicates Z: 11 16.936 1.969 0.443 0.905 1.000 1.000 N 1.342 11 residues pruned to eliminate duplicates Z: 12 15.818 2.013 0.580 0.668 0.818 0.545 N 1.569 12 residues pruned to eliminate duplicates Z: 13 16.378 1.944 0.802 0.658 0.833 0.750 N 1.398 13 residues pruned to eliminate duplicates Z: 16 22.032 1.892 0.855 0.726 0.933 0.600 CB 1.416 16 residues pruned to eliminate duplicates Z: 18 12.170 1.867 0.539 0.422 0.824 0.529 N 1.354 18 residues pruned to eliminate duplicates Z: 15 14.821 1.832 0.860 0.532 0.786 0.571 N 1.434 15 residues pruned to eliminate duplicates Z: 15 13.925 1.850 0.934 0.708 0.643 0.571 N 1.340 15 residues pruned to eliminate duplicates Z: 18 18.256 1.850 0.736 0.643 0.882 0.412 CB 1.367 16 residues pruned to eliminate duplicates Z: 13 17.493 1.843 0.823 0.838 0.917 0.750 CB 1.226 13 residues pruned to eliminate duplicates Z: 15 27.964 1.994 0.853 0.849 1.000 0.786 N 1.500 16 residues pruned to eliminate duplicates Z: 15 25.256 2.000 0.799 0.886 1.000 0.786 CB 1.353 15 residues pruned to eliminate duplicates Z: 15 26.086 1.983 0.783 0.873 0.929 0.500 CB 1.546 15 residues pruned to eliminate duplicates Z: 17 19.886 1.885 0.807 0.746 1.000 0.625 CB 1.171 17 residues pruned to eliminate duplicates Z: 7 6.094 1.889 0.544 0.542 0.833 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 6 4.607 1.478 0.902 0.392 1.000 0.800 N 0.822 6 residues pruned to eliminate duplicates 6 1.725 1.470 -0.054 0.130 0.800 0.200 CB 1.101 ? 6 1.731 1.520 0.099 0.186 0.600 0.200 CB 1.126 ? Z: 17 9.803 1.723 0.522 0.358 0.812 0.250 CB 1.339 8 residues pruned to eliminate duplicates Z: 9 13.374 1.672 0.880 0.713 1.000 0.375 CB 1.239 10 residues pruned to eliminate duplicates Z: 7 4.232 1.496 0.567 0.477 0.667 0.500 O 1.132 7 residues pruned to eliminate duplicates Z: 11 14.527 1.865 0.547 0.598 1.000 0.600 CB 1.450 16 residues pruned to eliminate duplicates Z: 6 6.011 1.658 0.221 0.570 1.000 0.200 O 1.241 6 residues pruned to eliminate duplicates Z: 17 12.920 1.713 0.617 0.468 0.938 0.438 N 1.285 15 residues pruned to eliminate duplicates Z: 8 9.866 1.761 0.822 0.506 0.857 0.571 O 1.349 8 residues pruned to eliminate duplicates Z: 16 11.053 1.727 0.631 0.411 0.933 0.333 CB 1.192 15 residues pruned to eliminate duplicates Z: 6 4.136 1.623 0.139 0.479 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 18 8.766 1.727 0.124 0.499 0.882 0.471 CB 1.242 22 residues pruned to eliminate duplicates Z: 6 4.200 1.923 -0.134 0.530 0.800 0.400 CB 1.369 6 residues pruned to eliminate duplicates Z: 18 10.752 1.697 0.389 0.484 0.941 0.471 CB 1.194 35 residues pruned to eliminate duplicates Z: 7 9.731 1.893 0.391 0.888 1.000 1.000 N 1.087 7 residues pruned to eliminate duplicates Z: 13 9.536 1.772 0.452 0.419 0.917 0.500 N 1.270 13 residues pruned to eliminate duplicates Z: 17 11.001 1.807 0.588 0.466 0.812 0.562 CB 1.220 16 residues pruned to eliminate duplicates Z: 9 12.002 1.873 0.450 0.895 1.000 1.000 CB 1.120 9 residues pruned to eliminate duplicates Z: 17 11.875 1.773 0.411 0.449 1.000 0.562 CB 1.250 17 residues pruned to eliminate duplicates Z: 11 9.459 1.810 0.458 0.692 0.900 0.900 CB 1.056 11 residues pruned to eliminate duplicates Z: 16 12.975 1.757 0.654 0.527 0.933 0.600 CB 1.203 23 residues pruned to eliminate duplicates Z: 6 4.834 1.554 0.472 0.750 0.600 0.600 N 1.261 6 residues pruned to eliminate duplicates Z: 7 5.764 1.789 0.623 0.738 1.000 0.333 N 0.655 7 residues pruned to eliminate duplicates Z: 9 8.424 1.734 0.402 0.656 0.875 0.375 N 1.211 8 residues pruned to eliminate duplicates Z: 9 14.932 1.681 0.845 0.862 1.000 0.625 N 1.250 9 residues pruned to eliminate duplicates Z: 11 15.407 1.617 0.783 0.896 1.000 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 14.975 1.614 0.805 0.776 1.000 0.556 N 1.343 10 residues pruned to eliminate duplicates Z: 6 5.255 1.779 0.853 0.400 0.800 0.600 CB 0.990 5 residues pruned to eliminate duplicates Z: 12 11.342 1.619 0.744 0.699 0.818 0.636 N 1.234 11 residues pruned to eliminate duplicates Z: 6 5.936 1.934 0.327 0.468 1.000 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 9 10.637 1.974 0.278 0.453 1.000 0.500 CB 1.564 9 residues pruned to eliminate duplicates Z: 11 6.227 1.888 0.202 0.351 0.900 0.400 CB 1.133 10 residues pruned to eliminate duplicates Z: 14 16.303 1.893 0.482 0.634 1.000 0.462 CB 1.422 14 residues pruned to eliminate duplicates Z: 16 9.756 1.915 0.382 0.461 0.867 0.533 CB 1.142 18 residues pruned to eliminate duplicates Z: 8 12.315 1.828 0.657 0.771 1.000 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 12 13.179 1.996 0.644 0.537 0.909 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 12 13.678 1.705 0.633 0.868 1.000 0.909 CB 1.082 12 residues pruned to eliminate duplicates Z: 15 13.861 1.965 0.431 0.548 0.929 0.357 CB 1.354 14 residues pruned to eliminate duplicates Z: 7 9.663 1.848 0.513 0.883 0.833 0.833 O 1.224 7 residues pruned to eliminate duplicates Z: 14 10.174 1.944 0.248 0.425 0.923 0.692 CB 1.362 14 residues pruned to eliminate duplicates Z: 18 18.655 1.967 0.399 0.693 1.000 0.765 CB 1.378 18 residues pruned to eliminate duplicates Z: 17 13.260 1.943 0.534 0.586 0.875 0.625 CB 1.170 17 residues pruned to eliminate duplicates Z: 19 15.157 1.948 0.407 0.636 0.889 0.611 CB 1.291 19 residues pruned to eliminate duplicates Z: 9 7.497 1.681 0.450 0.758 0.875 0.875 O 0.988 9 residues pruned to eliminate duplicates Z: 16 10.999 1.890 0.358 0.457 0.933 0.600 CB 1.239 16 residues pruned to eliminate duplicates Z: 19 13.353 1.911 0.351 0.634 0.889 0.667 CB 1.209 19 residues pruned to eliminate duplicates Z: 6 2.540 1.755 0.457 0.554 0.600 0.400 CB 0.702 5 residues pruned to eliminate duplicates Z: 7 4.900 1.604 0.794 0.348 0.667 0.333 CB 1.229 7 residues pruned to eliminate duplicates Z: 21 13.115 1.817 0.690 0.372 0.850 0.450 CB 1.288 21 residues pruned to eliminate duplicates Z: 22 15.789 1.939 0.554 0.537 0.762 0.571 CB 1.447 22 residues pruned to eliminate duplicates Z: 12 8.451 1.849 0.724 0.340 0.727 0.273 CB 1.308 12 residues pruned to eliminate duplicates Z: 20 19.911 1.984 0.526 0.553 0.947 0.474 CB 1.513 20 residues pruned to eliminate duplicates Z: 13 13.677 1.912 0.547 0.688 0.917 0.417 CB 1.226 13 residues pruned to eliminate duplicates Z: 21 20.826 1.955 0.510 0.607 0.950 0.550 CB 1.500 21 residues pruned to eliminate duplicates Z: 13 25.695 2.087 0.658 0.894 1.000 1.000 CB 1.538 13 residues pruned to eliminate duplicates Z: 20 21.999 1.970 0.726 0.572 0.895 0.526 CB 1.546 20 residues pruned to eliminate duplicates Z: 19 16.264 1.957 0.709 0.481 0.778 0.500 CB 1.502 19 residues pruned to eliminate duplicates Z: 21 19.926 2.000 0.633 0.541 0.900 0.550 CB 1.456 21 residues pruned to eliminate duplicates Z: 21 15.407 1.993 0.393 0.551 0.800 0.600 CB 1.475 21 residues pruned to eliminate duplicates Z: 49 21.674 1.897 0.496 0.437 0.854 0.458 CB 1.376 49 residues pruned to eliminate duplicates Z: 23 15.769 1.968 0.548 0.512 0.818 0.455 CB 1.333 23 residues pruned to eliminate duplicates Z: 35 18.468 1.888 0.507 0.445 0.912 0.588 CB 1.292 35 residues pruned to eliminate duplicates Z: 32 23.316 2.057 0.553 0.498 0.903 0.613 CB 1.455 33 residues pruned to eliminate duplicates Z: 7 5.821 1.883 0.155 0.584 0.833 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 17 10.869 2.032 0.195 0.407 1.000 0.562 CB 1.233 17 residues pruned to eliminate duplicates Z: 12 7.601 2.075 0.358 0.329 0.909 0.545 CB 1.079 12 residues pruned to eliminate duplicates Z: 15 10.706 2.075 0.400 0.387 0.929 0.571 CB 1.195 15 residues pruned to eliminate duplicates Z: 16 11.561 2.067 0.415 0.400 0.933 0.533 CB 1.214 16 residues pruned to eliminate duplicates Z: 25 11.838 1.957 0.464 0.394 0.917 0.458 CB 1.030 25 residues pruned to eliminate duplicates Z: 24 13.155 1.979 0.291 0.452 1.000 0.522 CB 1.128 24 residues pruned to eliminate duplicates Z: 24 17.034 2.027 0.520 0.455 0.957 0.522 CB 1.263 24 residues pruned to eliminate duplicates Z: 28 17.937 1.960 0.613 0.534 0.926 0.481 CB 1.140 28 residues pruned to eliminate duplicates Z: 26 15.997 1.996 0.411 0.545 0.920 0.720 CB 1.182 26 residues pruned to eliminate duplicates Z: 28 19.997 1.976 0.609 0.473 0.926 0.519 CB 1.343 28 residues pruned to eliminate duplicates Z: 37 18.359 1.914 0.549 0.412 0.917 0.417 CB 1.234 37 residues pruned to eliminate duplicates Z: 24 16.272 2.025 0.403 0.421 0.957 0.609 CB 1.356 24 residues pruned to eliminate duplicates Z: 30 19.701 1.988 0.521 0.492 0.931 0.586 CB 1.309 30 residues pruned to eliminate duplicates Z: 30 20.173 2.021 0.496 0.497 0.966 0.586 CB 1.287 30 residues pruned to eliminate duplicates Z: 10 12.501 2.130 -0.015 0.825 1.000 0.667 CB 1.500 10 residues pruned to eliminate duplicates Z: 29 14.269 2.016 0.329 0.468 0.857 0.571 CB 1.212 29 residues pruned to eliminate duplicates Z: 32 16.648 1.909 0.606 0.443 0.871 0.581 CB 1.187 32 residues pruned to eliminate duplicates Z: 12 9.499 1.875 0.545 0.410 0.818 0.455 CB 1.328 12 residues pruned to eliminate duplicates Z: 13 6.543 1.897 0.428 0.188 0.833 0.583 CB 1.217 13 residues pruned to eliminate duplicates Z: 10 12.425 1.984 0.889 0.422 0.889 0.778 CB 1.348 9 residues pruned to eliminate duplicates Z: 12 12.408 1.803 0.649 0.591 0.909 0.545 N 1.269 11 residues pruned to eliminate duplicates Z: 8 3.172 1.362 0.258 0.511 0.714 0.571 CB 0.969 Z: 10 8.499 1.789 0.617 0.803 0.667 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 8 10.425 1.757 0.359 0.832 1.000 0.857 CB 1.239 8 residues pruned to eliminate duplicates Z: 10 8.530 1.680 0.581 0.680 0.778 0.778 CB 1.166 10 residues pruned to eliminate duplicates Z: 12 9.747 1.673 0.277 0.663 0.909 0.636 CB 1.301 8 residues pruned to eliminate duplicates Z: 9 7.483 1.677 0.173 0.853 0.875 0.875 CB 1.136 9 residues pruned to eliminate duplicates Z: 8 10.451 1.744 0.626 0.789 0.857 0.857 CB 1.260 10 residues pruned to eliminate duplicates Z: 8 9.650 1.603 0.928 0.882 1.000 1.000 CB 0.854 8 residues pruned to eliminate duplicates Z: 12 8.298 1.716 0.492 0.599 0.818 0.545 N 1.087 10 residues pruned to eliminate duplicates Z: 11 7.720 1.595 0.396 0.595 0.800 0.600 CB 1.252 11 residues pruned to eliminate duplicates Z: 21 10.242 1.715 0.447 0.440 0.800 0.450 CB 1.226 17 residues pruned to eliminate duplicates Z: 7 2.907 1.532 -0.034 0.474 0.833 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 23 20.550 1.949 0.799 0.671 0.864 0.545 CB 1.236 25 residues pruned to eliminate duplicates Z: 14 21.081 1.940 0.911 0.906 1.000 1.000 CB 1.121 14 residues pruned to eliminate duplicates Z: 23 22.466 1.995 0.639 0.717 0.909 0.636 CB 1.323 23 residues pruned to eliminate duplicates Z: 15 24.618 1.983 0.832 0.917 1.000 0.929 CB 1.278 15 residues pruned to eliminate duplicates Z: 13 12.897 1.838 0.690 0.839 1.000 0.833 CB 0.895 13 residues pruned to eliminate duplicates Z: 22 16.672 1.866 0.609 0.576 0.952 0.619 CB 1.183 21 residues pruned to eliminate duplicates Z: 16 23.293 1.908 0.929 0.888 1.000 0.867 CB 1.177 16 residues pruned to eliminate duplicates Z: 14 12.473 1.889 0.665 0.643 0.923 0.769 CB 1.042 14 residues pruned to eliminate duplicates Z: 13 15.707 1.913 0.639 0.669 0.917 0.667 CB 1.349 13 residues pruned to eliminate duplicates Z: 21 19.255 1.989 0.756 0.594 0.900 0.600 CB 1.252 21 residues pruned to eliminate duplicates Z: 22 14.800 1.963 0.507 0.582 0.905 0.667 CB 1.115 22 residues pruned to eliminate duplicates Z: 24 21.117 1.896 0.851 0.589 0.913 0.565 CB 1.262 21 residues pruned to eliminate duplicates Z: 6 5.306 1.732 0.694 0.356 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 10 9.289 1.775 0.806 0.472 0.778 0.444 N 1.278 10 residues pruned to eliminate duplicates Z: 9 9.139 1.963 0.364 0.692 1.000 0.250 CB 1.012 9 residues pruned to eliminate duplicates Z: 8 7.385 1.893 0.845 0.632 0.714 0.286 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 10.110 1.820 0.434 0.621 1.000 0.300 CB 1.092 13 residues pruned to eliminate duplicates Z: 12 11.322 1.555 0.631 0.543 0.909 0.545 CA 1.420 19 residues pruned to eliminate duplicates Z: 10 7.398 1.540 0.437 0.588 0.889 0.333 CB 1.152 10 residues pruned to eliminate duplicates Z: 16 10.378 1.793 0.384 0.498 0.867 0.467 CB 1.249 17 residues pruned to eliminate duplicates Z: 8 6.544 1.717 0.076 0.702 0.857 0.571 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 5.710 1.697 0.287 0.407 0.700 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 10 13.785 1.961 0.746 0.573 0.889 0.556 CB 1.406 9 residues pruned to eliminate duplicates Z: 8 10.147 1.787 0.351 0.737 1.000 0.571 CA 1.284 8 residues pruned to eliminate duplicates Z: 10 11.694 1.959 0.429 0.474 0.889 0.444 CB 1.608 10 residues pruned to eliminate duplicates Z: 9 15.105 2.027 0.429 0.559 1.000 0.625 CB 1.740 10 residues pruned to eliminate duplicates Z: 9 8.443 1.987 0.094 0.640 0.875 0.625 O 1.376 10 residues pruned to eliminate duplicates Z: 8 13.734 2.000 0.573 0.763 1.000 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 11 8.299 1.756 0.302 0.590 0.900 0.600 O 1.170 11 residues pruned to eliminate duplicates Z: 13 6.939 1.751 0.228 0.423 0.833 0.583 O 1.211 10 residues pruned to eliminate duplicates Z: 9 16.384 1.865 0.606 0.852 1.000 0.750 O 1.431 12 residues pruned to eliminate duplicates Z: 10 12.001 1.813 0.329 0.702 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 13 6.467 1.739 0.446 0.421 0.833 0.583 CB 0.967 11 residues pruned to eliminate duplicates Z: 8 11.450 1.846 0.612 0.645 1.000 0.571 CB 1.270 10 residues pruned to eliminate duplicates Z: 13 12.054 1.718 0.543 0.858 0.917 0.833 CB 1.054 13 residues pruned to eliminate duplicates Z: 16 13.131 1.616 0.698 0.813 1.000 0.733 CB 0.941 16 residues pruned to eliminate duplicates Z: 7 6.193 1.659 0.270 0.647 1.000 0.833 N 1.045 7 residues pruned to eliminate duplicates Z: 7 6.235 2.088 0.217 0.732 1.000 1.000 CB 0.813 7 residues pruned to eliminate duplicates Z: 10 8.683 1.785 0.201 0.794 0.889 0.778 CB 1.173 10 residues pruned to eliminate duplicates Z: 11 8.180 1.679 0.435 0.568 1.000 0.700 CB 1.005 11 residues pruned to eliminate duplicates Z: 9 11.415 1.912 0.349 0.764 1.000 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 11 11.356 1.840 0.518 0.790 0.900 0.400 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 16.454 1.928 0.830 0.904 1.000 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 17 12.901 1.659 0.774 0.708 0.875 0.500 CB 1.036 17 residues pruned to eliminate duplicates Z: 14 6.634 1.679 0.465 0.489 0.923 0.615 CB 0.819 14 residues pruned to eliminate duplicates Z: 9 4.621 1.428 0.689 0.627 0.625 0.375 CB 0.962 Z: 15 18.045 1.788 0.850 0.852 1.000 0.571 CB 1.078 21 residues pruned to eliminate duplicates Z: 8 6.964 1.688 0.679 0.675 1.000 1.000 CB 0.791 8 residues pruned to eliminate duplicates Z: 6 2.691 1.873 0.162 0.280 0.800 0.400 CB 0.887 Z: 13 12.081 1.703 0.604 0.782 0.917 0.833 CB 1.087 19 residues pruned to eliminate duplicates Z: 16 10.247 1.762 0.369 0.612 0.933 0.733 CB 1.057 42 residues pruned to eliminate duplicates Z: 13 9.534 1.699 0.605 0.781 0.833 0.500 CB 0.945 13 residues pruned to eliminate duplicates Z: 15 8.665 1.822 0.162 0.587 1.000 0.643 CB 1.006 18 residues pruned to eliminate duplicates Z: 11 11.256 1.828 0.396 0.817 1.000 0.800 CB 1.059 11 residues pruned to eliminate duplicates Z: 21 12.817 1.812 0.482 0.457 0.900 0.450 CB 1.240 25 residues pruned to eliminate duplicates Z: 13 8.478 1.705 0.436 0.677 0.833 0.583 CB 1.019 13 residues pruned to eliminate duplicates Z: 10 7.512 1.726 0.627 0.315 0.889 0.222 CB 1.231 10 residues pruned to eliminate duplicates Z: 16 5.767 1.610 0.283 0.267 0.800 0.333 CB 1.174 16 residues pruned to eliminate duplicates Z: 9 6.948 1.811 0.248 0.461 0.875 0.625 CB 1.293 9 residues pruned to eliminate duplicates Z: 16 9.209 1.861 0.485 0.356 0.733 0.533 N 1.371 16 residues pruned to eliminate duplicates Z: 10 9.728 1.731 0.543 0.558 0.889 0.556 CB 1.291 10 residues pruned to eliminate duplicates Z: 8 6.100 1.766 0.709 0.509 0.857 0.429 CB 0.883 8 residues pruned to eliminate duplicates Z: 22 12.782 1.762 0.771 0.544 0.905 0.286 CB 0.946 22 residues pruned to eliminate duplicates Z: 8 4.916 1.954 0.367 0.576 0.857 0.429 CB 0.755 8 residues pruned to eliminate duplicates Z: 12 4.924 1.726 0.151 0.249 0.818 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 10 4.932 1.714 0.171 0.332 0.778 0.333 CB 1.265 10 residues pruned to eliminate duplicates Z: 12 5.461 1.758 0.072 0.275 0.818 0.455 CB 1.377 12 residues pruned to eliminate duplicates Z: 7 5.170 1.801 0.415 0.528 0.500 0.333 CB 1.613 7 residues pruned to eliminate duplicates Z: 17 7.066 1.538 0.245 0.441 0.812 0.250 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 7.032 1.882 0.142 0.617 0.800 0.600 O 1.637 6 residues pruned to eliminate duplicates Z: 12 9.203 1.946 0.535 0.377 0.818 0.636 CB 1.293 12 residues pruned to eliminate duplicates Z: 8 4.973 1.748 0.183 0.352 0.857 0.286 CB 1.244 8 residues pruned to eliminate duplicates Z: 20 11.047 1.815 0.474 0.327 0.789 0.368 CB 1.452 20 residues pruned to eliminate duplicates Z: 17 10.900 1.953 0.264 0.358 0.875 0.562 CB 1.469 17 residues pruned to eliminate duplicates Z: 11 11.227 2.125 0.400 0.345 0.900 0.600 CB 1.570 11 residues pruned to eliminate duplicates Z: 12 12.078 2.046 0.492 0.475 0.818 0.636 CB 1.496 12 residues pruned to eliminate duplicates Z: 7 6.851 1.702 0.825 0.332 1.000 0.833 CA 1.082 7 residues pruned to eliminate duplicates Z: 12 8.714 1.931 0.503 0.387 0.818 0.455 CB 1.247 12 residues pruned to eliminate duplicates Z: 14 8.168 1.841 0.448 0.427 0.769 0.538 CB 1.192 14 residues pruned to eliminate duplicates Z: 15 3.139 1.652 0.348 0.171 0.714 0.071 N 0.787 15 residues pruned to eliminate duplicates Z: 23 13.027 1.829 0.622 0.554 0.955 0.455 CB 0.930 23 residues pruned to eliminate duplicates Z: 22 14.109 1.859 0.489 0.613 0.952 0.571 CB 1.050 22 residues pruned to eliminate duplicates Z: 8 4.338 1.707 0.060 0.413 0.857 0.143 CB 1.158 9 residues pruned to eliminate duplicates 391 residues left after pruning, divided into chains as follows: A: 15 B: 15 C: 41 D: 9 E: 22 F: 15 G: 11 H: 6 I: 16 J: 12 K: 20 L: 49 M: 21 N: 25 O: 12 P: 9 Q: 15 R: 9 S: 9 T: 17 U: 25 V: 18 CC for partial structure against native data = 25.59 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.586, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.792, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.800, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.802, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.799, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.797, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2858 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 503 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.819 1.785 0.368 0.802 0.909 0.727 O 1.233 B: 9 6.899 1.595 0.204 0.574 1.000 0.625 CB 1.182 C: 8 9.487 1.849 0.452 0.830 0.857 0.857 N 1.172 D: 10 15.155 1.878 0.386 0.900 1.000 1.000 CB 1.387 E: 14 20.510 1.965 0.492 0.916 1.000 0.846 CB 1.370 F: 15 12.260 1.787 0.877 0.854 1.000 0.929 CB 0.722 G: 17 21.424 2.052 0.394 0.918 1.000 0.875 CB 1.321 H: 6 3.432 1.926 0.218 0.721 0.800 0.600 CB 0.670 I: 9 8.891 1.843 0.691 0.682 0.875 0.750 CB 0.976 8 residues pruned to eliminate duplicates J: 10 18.087 1.975 0.539 0.838 1.000 0.667 N 1.482 10 residues pruned to eliminate duplicates K: 14 9.519 1.647 0.278 0.878 1.000 0.846 CB 0.910 L: 18 11.432 1.870 0.917 0.418 0.882 0.529 CB 0.955 13 residues pruned to eliminate duplicates M: 13 17.177 1.759 0.466 0.869 1.000 0.917 CB 1.405 12 residues pruned to eliminate duplicates N: 14 23.013 2.020 0.669 0.879 0.923 0.769 N 1.487 O: 8 6.058 1.967 0.298 0.838 0.857 0.857 CB 0.782 8 residues pruned to eliminate duplicates P: 9 9.670 2.051 0.187 0.440 1.000 0.500 CB 1.494 Q: 12 11.305 1.787 0.281 0.863 1.000 0.909 CB 1.092 R: 9 16.797 2.130 0.612 0.897 0.875 0.875 CB 1.415 9 residues pruned to eliminate duplicates S: 20 10.855 1.733 0.421 0.400 0.895 0.526 CB 1.256 T: 9 3.405 1.648 0.699 0.348 0.500 0.500 CB 1.014 U: 9 17.343 1.954 0.701 0.723 1.000 0.750 CB 1.509 9 residues pruned to eliminate duplicates V: 12 5.437 1.711 0.585 0.442 0.636 0.455 CB 1.008 W: 11 14.092 1.948 0.558 0.834 1.000 0.900 CB 1.101 11 residues pruned to eliminate duplicates X: 10 13.030 1.820 0.541 0.868 1.000 0.667 CB 1.132 10 residues pruned to eliminate duplicates Y: 16 18.939 2.000 0.606 0.864 1.000 0.733 CB 1.117 16 residues pruned to eliminate duplicates Z: 14 5.304 1.878 0.205 0.721 0.923 0.769 CB 0.577 6 residues pruned to eliminate duplicates Z: 9 13.351 1.801 0.685 0.786 1.000 0.625 CB 1.209 Z: 7 3.402 1.801 0.419 0.426 0.500 0.333 CB 1.174 Z: 12 9.501 1.617 0.299 0.827 0.818 0.818 CB 1.256 Z: 11 10.306 1.769 0.545 0.807 0.800 0.700 CB 1.141 11 residues pruned to eliminate duplicates Z: 14 12.596 1.733 0.503 0.786 0.923 0.615 CB 1.130 Z: 9 6.300 1.694 0.395 0.683 1.000 0.750 CB 0.797 Z: 11 7.418 1.956 0.089 0.927 0.900 0.900 CB 0.858 Z: 21 16.343 2.004 0.445 0.522 0.950 0.650 CB 1.301 18 residues pruned to eliminate duplicates Z: 8 6.181 1.716 0.506 0.628 0.857 0.571 CB 0.935 Z: 7 5.597 1.868 0.372 0.544 0.667 0.500 N 1.281 7 residues pruned to eliminate duplicates Z: 12 7.386 1.723 0.567 0.413 0.727 0.636 N 1.242 Z: 12 17.608 1.990 0.468 0.713 1.000 0.636 CB 1.498 Z: 11 20.072 1.942 0.814 0.848 0.900 0.700 O 1.486 11 residues pruned to eliminate duplicates Z: 9 18.422 1.964 0.731 0.803 0.875 0.625 CB 1.681 9 residues pruned to eliminate duplicates Z: 7 5.304 1.986 0.115 0.897 1.000 0.833 CB 0.700 Z: 7 9.973 2.033 0.355 0.776 0.833 0.833 CB 1.390 7 residues pruned to eliminate duplicates Z: 7 5.792 1.999 0.186 0.355 0.833 0.500 CB 1.399 7 residues pruned to eliminate duplicates Z: 6 5.185 1.911 0.011 0.854 1.000 1.000 CB 0.886 Z: 11 15.589 2.083 0.106 0.924 1.000 1.000 CB 1.503 11 residues pruned to eliminate duplicates Z: 6 3.920 1.646 0.155 0.808 0.800 0.600 CB 0.881 Z: 14 23.865 1.982 0.591 0.893 1.000 0.923 CB 1.507 14 residues pruned to eliminate duplicates Z: 14 8.369 1.541 0.399 0.780 1.000 0.692 CB 0.842 14 residues pruned to eliminate duplicates Z: 11 14.273 1.647 0.776 0.829 1.000 0.700 N 1.161 18 residues pruned to eliminate duplicates Z: 12 8.604 1.743 0.512 0.316 0.818 0.455 N 1.475 10 residues pruned to eliminate duplicates Z: 12 8.754 1.709 0.249 0.834 1.000 0.909 CB 0.927 12 residues pruned to eliminate duplicates Z: 6 3.906 1.886 0.341 0.285 0.600 0.400 CB 1.467 Z: 9 12.793 1.691 0.576 0.814 1.000 0.625 CB 1.291 6 residues pruned to eliminate duplicates Z: 23 15.364 1.810 0.591 0.531 0.909 0.545 CB 1.214 26 residues pruned to eliminate duplicates Z: 17 11.713 1.886 0.349 0.811 0.875 0.625 CB 1.003 11 residues pruned to eliminate duplicates Z: 13 8.108 1.854 0.328 0.439 1.000 0.750 CB 1.013 13 residues pruned to eliminate duplicates Z: 13 9.655 1.787 0.734 0.792 0.833 0.583 CB 0.836 13 residues pruned to eliminate duplicates Z: 11 10.191 1.919 0.268 0.859 1.000 0.700 CB 0.975 11 residues pruned to eliminate duplicates Z: 12 13.701 1.964 0.844 0.938 1.000 0.909 CB 0.793 12 residues pruned to eliminate duplicates Z: 14 13.433 1.768 0.260 0.811 0.923 0.769 CB 1.382 14 residues pruned to eliminate duplicates Z: 6 5.804 2.110 0.201 0.824 1.000 0.800 CB 0.773 Z: 8 3.347 1.742 0.626 0.843 0.714 0.286 CB 0.466 Z: 9 10.322 1.962 0.525 0.713 0.750 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 10 4.535 1.479 0.148 0.369 1.000 0.556 CB 1.024 8 residues pruned to eliminate duplicates Z: 17 8.707 1.872 0.530 0.330 0.688 0.500 CB 1.332 17 residues pruned to eliminate duplicates 7 1.809 1.917 -0.340 0.434 0.667 0.500 CB 0.937 ? Z: 13 20.684 2.052 0.641 0.845 0.917 0.500 CB 1.438 13 residues pruned to eliminate duplicates Z: 10 7.763 1.844 0.536 0.651 0.889 0.556 CB 0.893 Z: 15 8.257 1.731 0.623 0.351 0.857 0.500 CB 1.076 15 residues pruned to eliminate duplicates Z: 10 6.456 1.887 0.589 0.589 0.556 0.444 N 1.186 Z: 15 16.945 1.974 0.537 0.875 1.000 0.929 CB 1.085 15 residues pruned to eliminate duplicates Z: 6 7.796 1.711 0.831 0.754 0.800 0.800 N 1.109 7 residues pruned to eliminate duplicates Z: 7 6.823 1.687 0.406 0.722 0.833 0.667 CB 1.153 7 residues pruned to eliminate duplicates Z: 11 9.025 1.769 0.391 0.453 0.900 0.600 CB 1.353 Z: 21 15.096 1.987 0.284 0.517 0.950 0.700 CB 1.370 21 residues pruned to eliminate duplicates Z: 22 13.721 1.934 0.395 0.486 0.905 0.524 CB 1.243 22 residues pruned to eliminate duplicates Z: 7 2.052 1.648 0.137 0.414 0.500 0.333 CB 0.978 Z: 8 8.978 1.737 0.353 0.605 1.000 0.286 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 19.048 1.795 1.017 0.882 1.000 0.857 CB 1.438 7 residues pruned to eliminate duplicates Z: 7 2.949 1.726 0.314 0.268 0.667 0.500 CB 1.037 Z: 21 15.375 1.836 0.706 0.677 0.950 0.550 CB 0.982 21 residues pruned to eliminate duplicates Z: 17 14.813 1.985 0.335 0.874 0.938 0.750 CB 1.084 17 residues pruned to eliminate duplicates Z: 9 11.147 1.783 0.319 0.880 1.000 0.750 CB 1.214 9 residues pruned to eliminate duplicates Z: 14 3.217 1.535 0.343 0.253 0.769 0.308 CB 0.747 14 residues pruned to eliminate duplicates Z: 23 13.412 1.964 0.427 0.449 0.818 0.636 CB 1.315 23 residues pruned to eliminate duplicates Z: 7 3.421 1.750 0.034 0.290 0.833 0.167 CB 1.173 Z: 9 7.999 1.784 0.658 0.471 0.750 0.625 CB 1.314 Z: 6 2.750 1.553 0.429 0.294 0.600 0.400 N 1.162 Z: 7 2.637 1.511 0.190 0.240 0.667 0.333 CB 1.214 Z: 9 3.201 1.362 0.522 0.307 0.750 0.625 CB 0.902 Z: 7 2.545 1.896 0.158 0.765 0.833 0.833 CB 0.449 Z: 8 6.561 1.643 0.577 0.541 0.857 0.714 CB 1.073 Z: 8 6.790 1.650 0.450 0.802 1.000 0.714 CB 0.823 Z: 8 3.225 1.502 0.383 0.214 0.714 0.286 CB 1.151 Z: 14 14.254 1.669 0.727 0.767 0.846 0.692 CB 1.279 9 residues pruned to eliminate duplicates Z: 22 18.713 1.877 0.565 0.606 0.905 0.619 CB 1.390 22 residues pruned to eliminate duplicates Z: 14 17.297 1.760 0.524 0.897 1.000 0.615 CB 1.280 16 residues pruned to eliminate duplicates Z: 9 11.963 1.720 0.468 0.888 1.000 0.750 N 1.207 9 residues pruned to eliminate duplicates Z: 6 3.672 1.596 0.345 0.312 0.800 0.400 CA 1.179 Z: 9 3.707 1.516 0.368 0.330 0.750 0.500 CB 1.016 Z: 10 7.754 1.796 0.715 0.774 0.778 0.556 CB 0.847 Z: 12 10.867 1.851 0.605 0.844 0.818 0.455 N 1.002 12 residues pruned to eliminate duplicates Z: 12 14.496 1.667 0.609 0.902 1.000 0.909 O 1.163 11 residues pruned to eliminate duplicates Z: 13 11.418 1.966 0.704 0.442 0.833 0.583 CB 1.254 18 residues pruned to eliminate duplicates Z: 14 10.583 1.826 0.341 0.869 1.000 0.846 CB 0.876 14 residues pruned to eliminate duplicates Z: 8 11.522 1.827 0.553 0.812 0.857 0.571 CB 1.364 8 residues pruned to eliminate duplicates Z: 17 6.832 1.674 0.626 0.377 0.812 0.500 CB 0.881 6 residues pruned to eliminate duplicates Z: 10 3.202 1.492 0.304 0.271 0.667 0.556 N 1.067 Z: 12 11.988 1.812 0.373 0.887 0.909 0.636 O 1.152 12 residues pruned to eliminate duplicates Z: 8 3.622 1.795 0.191 0.735 0.857 0.714 CB 0.605 Z: 11 6.497 1.718 0.247 0.516 0.700 0.600 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 5.684 1.516 0.332 0.666 0.800 0.400 N 1.349 Z: 12 7.840 1.324 0.793 0.640 0.909 0.636 CB 0.961 9 residues pruned to eliminate duplicates Z: 9 3.573 1.467 0.442 0.390 0.875 0.375 CB 0.767 Z: 9 6.751 1.669 0.607 0.623 0.875 0.375 N 0.906 Z: 9 3.556 1.689 0.239 0.313 0.750 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 14 18.645 1.931 0.671 0.874 0.923 0.538 N 1.263 14 residues pruned to eliminate duplicates Z: 13 6.341 1.649 0.212 0.400 0.833 0.500 CB 1.222 13 residues pruned to eliminate duplicates Z: 11 4.108 1.808 0.041 0.224 0.800 0.300 CB 1.191 8 residues pruned to eliminate duplicates Z: 13 10.751 1.676 0.387 0.797 0.833 0.667 O 1.236 13 residues pruned to eliminate duplicates Z: 7 9.117 1.733 0.178 0.742 1.000 0.500 CA 1.468 7 residues pruned to eliminate duplicates Z: 11 7.123 1.907 0.432 0.833 0.900 0.600 CB 0.688 11 residues pruned to eliminate duplicates Z: 8 11.323 1.784 0.724 0.777 0.857 0.571 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 5.380 1.434 0.693 0.435 1.000 0.667 N 0.967 Z: 11 5.539 1.712 0.125 0.442 1.000 0.700 CB 0.966 Z: 6 3.740 1.574 0.691 0.284 0.600 0.200 N 1.336 Z: 7 4.384 1.714 0.958 0.283 0.833 0.667 CB 0.817 Z: 8 4.049 1.419 0.522 0.539 0.714 0.429 CA 0.955 6 residues pruned to eliminate duplicates Z: 6 5.025 1.684 0.153 0.791 0.800 0.600 O 1.121 Z: 6 3.084 1.300 0.757 0.299 0.800 0.600 N 0.944 Z: 10 7.679 1.795 0.504 0.667 0.889 0.667 CB 0.914 10 residues pruned to eliminate duplicates Z: 9 7.960 1.806 0.620 0.607 0.875 0.750 CB 0.993 22 residues pruned to eliminate duplicates Z: 8 4.365 1.624 0.870 0.557 0.857 0.571 CB 0.599 7 residues pruned to eliminate duplicates Z: 16 9.601 1.685 0.256 0.761 0.933 0.600 CB 0.995 16 residues pruned to eliminate duplicates Z: 13 9.398 1.776 0.318 0.867 0.917 0.833 CB 0.925 13 residues pruned to eliminate duplicates 7 1.859 1.452 0.825 0.405 0.500 0.167 CB 0.633 ? Z: 17 11.356 1.560 0.585 0.882 0.875 0.375 CB 0.949 17 residues pruned to eliminate duplicates Z: 6 5.116 1.447 0.555 0.852 1.000 0.800 CB 0.752 6 residues pruned to eliminate duplicates Z: 8 6.364 1.646 0.396 0.490 0.857 0.571 CB 1.234 Z: 6 3.187 1.528 0.628 0.300 0.600 0.600 CB 1.194 Z: 21 9.652 1.838 0.561 0.320 0.800 0.300 CB 1.147 21 residues pruned to eliminate duplicates Z: 19 15.550 1.831 0.651 0.675 0.944 0.667 CB 1.092 19 residues pruned to eliminate duplicates Z: 6 5.783 1.646 1.216 0.297 0.600 0.600 CB 1.483 Z: 7 3.072 1.423 0.206 0.408 0.833 0.667 O 0.966 Z: 8 6.795 1.867 0.556 0.512 1.000 0.429 CB 0.874 5 residues pruned to eliminate duplicates Z: 10 7.606 1.628 0.721 0.564 0.889 0.667 CB 0.957 10 residues pruned to eliminate duplicates Z: 13 5.194 1.653 0.312 0.344 0.667 0.250 CB 1.229 9 residues pruned to eliminate duplicates Z: 11 10.609 1.593 0.711 0.883 0.900 0.500 N 0.989 11 residues pruned to eliminate duplicates Z: 7 4.386 1.851 0.479 0.871 0.833 0.833 CB 0.573 6 residues pruned to eliminate duplicates Z: 11 6.708 1.944 0.367 0.776 0.800 0.700 CB 0.783 11 residues pruned to eliminate duplicates Z: 11 6.204 1.459 0.305 0.374 0.900 0.500 O 1.310 Z: 17 6.487 1.784 0.361 0.323 0.750 0.438 CB 1.083 17 residues pruned to eliminate duplicates Z: 6 4.336 2.064 0.980 0.771 0.800 0.600 CB 0.467 6 residues pruned to eliminate duplicates Z: 12 11.289 1.812 0.410 0.879 1.000 0.727 CB 0.966 10 residues pruned to eliminate duplicates Z: 6 5.088 1.989 -0.092 0.673 1.000 0.600 CB 1.074 Z: 14 6.496 1.785 0.249 0.372 0.923 0.692 CB 1.004 14 residues pruned to eliminate duplicates Z: 9 8.463 1.794 0.844 0.574 0.750 0.750 CB 1.122 6 residues pruned to eliminate duplicates Z: 33 18.899 1.918 0.525 0.491 0.875 0.531 CB 1.318 38 residues pruned to eliminate duplicates Z: 12 5.120 1.576 0.630 0.295 0.727 0.273 CB 1.040 Z: 9 6.175 1.664 0.060 0.505 1.000 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 5.250 1.761 0.288 0.536 0.800 0.400 N 1.248 Z: 13 16.925 1.924 0.796 0.866 0.917 0.667 N 1.129 13 residues pruned to eliminate duplicates Z: 16 12.454 1.725 0.674 0.862 0.933 0.533 CB 0.876 16 residues pruned to eliminate duplicates Z: 10 2.869 1.355 0.436 0.401 0.778 0.556 N 0.702 Z: 12 10.702 1.766 0.603 0.867 1.000 0.909 CB 0.834 12 residues pruned to eliminate duplicates Z: 13 16.918 1.715 0.888 0.903 1.000 0.833 CB 1.075 13 residues pruned to eliminate duplicates Z: 9 3.412 1.582 0.293 0.321 0.750 0.250 CB 0.958 17 residues pruned to eliminate duplicates Z: 7 6.642 1.484 0.572 0.877 0.833 0.833 CB 1.013 Z: 8 2.621 1.610 0.333 0.311 1.000 0.571 CB 0.569 Z: 15 11.299 1.833 0.282 0.546 0.857 0.714 CB 1.434 15 residues pruned to eliminate duplicates Z: 13 3.509 1.540 0.381 0.179 0.750 0.500 CB 0.936 Z: 10 5.283 1.462 0.839 0.686 0.778 0.333 CB 0.710 Z: 23 14.626 1.855 0.554 0.445 0.909 0.682 CB 1.259 30 residues pruned to eliminate duplicates Z: 15 9.580 1.704 0.496 0.484 0.714 0.571 N 1.430 11 residues pruned to eliminate duplicates Z: 9 6.536 1.567 0.588 0.275 1.000 0.625 N 1.198 Z: 7 7.155 1.838 0.613 0.823 0.833 0.833 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 13.141 2.006 0.388 0.854 1.000 1.000 CB 1.560 Z: 7 4.340 1.692 0.191 0.385 0.833 0.500 CB 1.192 Z: 15 9.215 1.791 0.706 0.519 0.857 0.500 CB 0.923 15 residues pruned to eliminate duplicates Z: 6 4.049 1.211 0.755 0.681 0.800 0.800 N 0.901 Z: 10 5.532 1.524 0.459 0.340 0.889 0.222 N 1.110 Z: 6 3.188 1.216 0.169 0.780 1.000 0.800 N 0.784 Z: 6 3.096 1.318 0.611 0.453 0.800 0.800 N 0.855 Z: 8 4.414 1.819 0.431 0.418 0.857 0.286 CB 0.814 Z: 6 3.645 1.445 0.004 0.579 1.000 0.600 O 1.042 Z: 14 17.568 1.852 0.604 0.874 1.000 0.846 CB 1.193 13 residues pruned to eliminate duplicates Z: 7 5.858 1.565 0.382 0.563 1.000 0.333 CB 1.040 Z: 16 6.782 1.624 0.410 0.364 0.733 0.533 CB 1.208 16 residues pruned to eliminate duplicates Z: 21 9.993 1.875 0.444 0.295 0.900 0.400 CB 1.153 21 residues pruned to eliminate duplicates Z: 11 3.185 1.417 0.708 0.500 0.500 0.200 N 0.832 6 1.948 1.513 0.332 0.127 0.800 0.400 CB 0.863 ? Z: 13 5.272 1.734 0.545 0.390 0.750 0.417 CB 0.851 7 residues pruned to eliminate duplicates Z: 9 6.293 1.452 0.880 0.708 0.875 0.750 CB 0.771 7 residues pruned to eliminate duplicates Z: 12 13.683 1.756 0.595 0.842 0.909 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 6 4.288 1.497 0.155 0.805 1.000 0.600 CA 0.850 6 residues pruned to eliminate duplicates Z: 10 11.620 1.688 0.725 0.804 1.000 0.556 CB 1.020 8 residues pruned to eliminate duplicates Z: 7 2.753 1.506 0.432 0.554 0.833 0.667 CB 0.593 7 residues pruned to eliminate duplicates Z: 9 17.291 1.981 0.433 0.888 1.000 1.000 CB 1.552 10 residues pruned to eliminate duplicates Z: 7 3.787 1.450 0.238 0.594 0.667 0.500 CB 1.181 7 residues pruned to eliminate duplicates Z: 9 4.468 1.556 0.434 0.640 1.000 0.750 CB 0.621 Z: 6 5.678 1.662 0.611 0.619 1.000 0.600 CB 0.848 6 residues pruned to eliminate duplicates Z: 6 3.832 1.589 0.519 0.669 1.000 0.800 CB 0.607 5 residues pruned to eliminate duplicates 6 1.950 1.557 0.098 0.532 0.800 0.600 CB 0.618 ? Z: 13 5.123 1.698 0.523 0.428 0.833 0.583 CB 0.739 13 residues pruned to eliminate duplicates Z: 12 12.723 1.764 0.375 0.843 0.909 0.818 N 1.296 12 residues pruned to eliminate duplicates Z: 6 2.276 1.618 0.098 0.331 0.600 0.600 N 1.148 Z: 14 8.980 1.776 0.464 0.454 0.923 0.462 CB 1.087 14 residues pruned to eliminate duplicates 6 1.414 1.256 1.016 0.111 0.600 0.400 CB 0.682 ? Z: 13 3.956 1.478 0.336 0.223 0.750 0.417 CB 1.067 Z: 12 21.329 1.996 0.967 0.852 0.909 0.727 CB 1.333 12 residues pruned to eliminate duplicates Z: 6 6.340 1.790 0.735 0.478 0.800 0.600 N 1.167 6 residues pruned to eliminate duplicates Z: 10 9.757 1.403 0.870 0.826 1.000 0.556 CB 0.935 Z: 6 3.503 1.729 0.328 0.453 0.600 0.600 N 1.193 Z: 6 2.326 1.784 -0.115 0.488 1.000 1.000 CB 0.666 Z: 9 3.166 1.603 0.678 0.188 0.625 0.500 N 0.968 Z: 7 4.162 1.794 0.274 0.242 0.833 0.167 CB 1.203 7 residues pruned to eliminate duplicates Z: 8 6.508 1.651 0.557 0.893 1.000 1.000 CB 0.687 6 residues pruned to eliminate duplicates Z: 6 6.164 1.786 0.320 0.819 0.800 0.800 N 1.108 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.422 1.792 0.120 0.742 0.800 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 10 10.147 1.782 0.496 0.671 0.889 0.556 CB 1.220 11 residues pruned to eliminate duplicates Z: 13 12.636 1.819 0.437 0.913 0.917 0.750 CB 1.077 13 residues pruned to eliminate duplicates Z: 12 12.155 1.874 0.280 0.889 1.000 0.727 CB 1.100 12 residues pruned to eliminate duplicates Z: 11 11.445 1.817 0.499 0.834 1.000 0.500 CB 0.996 11 residues pruned to eliminate duplicates Z: 12 7.000 1.747 0.355 0.616 0.818 0.636 CB 0.976 12 residues pruned to eliminate duplicates Z: 10 7.842 1.656 0.264 0.608 0.889 0.778 N 1.267 10 residues pruned to eliminate duplicates Z: 13 10.828 1.821 0.653 0.726 0.750 0.583 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 11.572 1.835 0.440 0.547 0.909 0.727 CB 1.388 12 residues pruned to eliminate duplicates Z: 15 13.737 1.749 0.663 0.868 0.929 0.357 CB 0.994 15 residues pruned to eliminate duplicates Z: 16 12.315 1.726 0.468 0.745 0.867 0.533 CB 1.163 15 residues pruned to eliminate duplicates Z: 16 10.744 1.675 0.502 0.868 0.867 0.533 CB 0.930 16 residues pruned to eliminate duplicates Z: 17 12.052 1.981 0.227 0.521 0.938 0.750 CB 1.295 16 residues pruned to eliminate duplicates Z: 14 16.303 1.832 0.445 0.704 1.000 0.846 CB 1.419 11 residues pruned to eliminate duplicates Z: 10 12.522 1.949 0.307 0.836 0.889 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 12 13.615 2.035 0.445 0.581 0.818 0.727 CB 1.578 12 residues pruned to eliminate duplicates Z: 15 12.464 1.903 0.367 0.567 0.786 0.571 CB 1.528 17 residues pruned to eliminate duplicates Z: 14 14.798 1.882 0.251 0.775 1.000 0.692 CB 1.367 13 residues pruned to eliminate duplicates Z: 14 20.098 1.905 0.662 0.789 1.000 0.692 CB 1.366 19 residues pruned to eliminate duplicates Z: 13 18.946 1.896 0.514 0.767 1.000 0.500 CB 1.504 13 residues pruned to eliminate duplicates Z: 21 15.476 1.825 0.521 0.575 0.850 0.500 CB 1.364 21 residues pruned to eliminate duplicates Z: 21 16.932 1.834 0.450 0.625 0.950 0.600 CB 1.333 14 residues pruned to eliminate duplicates Z: 15 20.358 1.857 0.758 0.774 0.929 0.643 N 1.410 15 residues pruned to eliminate duplicates Z: 14 16.227 1.731 0.764 0.559 1.000 0.538 CB 1.392 15 residues pruned to eliminate duplicates Z: 15 12.627 1.825 0.249 0.715 0.857 0.571 CB 1.421 15 residues pruned to eliminate duplicates Z: 6 3.692 2.068 0.766 0.859 1.000 1.000 CB 0.333 Z: 6 3.533 1.982 0.149 0.435 0.800 0.400 CB 0.927 4 residues pruned to eliminate duplicates Z: 8 8.060 1.910 0.380 0.506 1.000 0.429 CB 1.148 8 residues pruned to eliminate duplicates Z: 8 2.991 1.515 0.145 0.479 1.000 0.571 CB 0.666 8 residues pruned to eliminate duplicates Z: 13 7.170 1.865 0.581 0.213 0.833 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 13 7.836 1.937 0.351 0.244 0.917 0.417 CB 1.268 14 residues pruned to eliminate duplicates Z: 6 4.494 1.954 0.015 0.396 1.000 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 14 9.656 1.926 0.557 0.324 0.769 0.385 N 1.410 11 residues pruned to eliminate duplicates Z: 16 16.967 1.873 0.723 0.778 0.933 0.667 CB 1.138 20 residues pruned to eliminate duplicates Z: 14 10.395 1.982 0.197 0.738 0.846 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 9 9.272 1.945 0.170 0.850 0.875 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 41 12.866 1.887 0.414 0.612 0.850 0.600 CB 0.807 43 residues pruned to eliminate duplicates Z: 11 8.945 1.930 0.298 0.821 0.900 0.700 CB 0.950 11 residues pruned to eliminate duplicates Z: 11 14.223 2.019 0.733 0.664 0.900 0.500 CB 1.227 11 residues pruned to eliminate duplicates Z: 12 11.823 2.025 0.460 0.659 0.818 0.636 CB 1.271 24 residues pruned to eliminate duplicates Z: 11 8.346 2.013 0.139 0.859 0.900 0.900 CB 0.942 11 residues pruned to eliminate duplicates Z: 11 10.062 1.935 0.433 0.671 0.800 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 21 14.540 1.994 0.319 0.513 0.900 0.800 CB 1.356 21 residues pruned to eliminate duplicates Z: 16 12.034 2.022 0.558 0.496 0.733 0.533 CB 1.351 16 residues pruned to eliminate duplicates Z: 20 15.837 2.020 0.426 0.458 0.947 0.474 CB 1.389 20 residues pruned to eliminate duplicates Z: 21 13.907 1.990 0.342 0.478 0.950 0.750 CB 1.252 21 residues pruned to eliminate duplicates Z: 23 15.244 1.936 0.500 0.436 0.955 0.682 CB 1.252 23 residues pruned to eliminate duplicates Z: 23 14.238 1.946 0.399 0.437 0.909 0.636 CB 1.308 23 residues pruned to eliminate duplicates Z: 20 16.393 2.013 0.317 0.498 1.000 0.632 CB 1.421 20 residues pruned to eliminate duplicates Z: 12 9.133 1.937 0.328 0.345 1.000 0.636 CB 1.267 12 residues pruned to eliminate duplicates Z: 25 11.272 1.907 0.386 0.384 0.792 0.417 CB 1.244 25 residues pruned to eliminate duplicates Z: 20 12.989 1.979 0.252 0.512 0.842 0.684 CB 1.411 20 residues pruned to eliminate duplicates Z: 25 12.744 1.872 0.421 0.406 0.917 0.458 CB 1.178 25 residues pruned to eliminate duplicates Z: 22 17.191 1.984 0.531 0.485 0.905 0.619 CB 1.386 22 residues pruned to eliminate duplicates Z: 8 6.525 1.525 0.568 0.475 1.000 0.714 N 1.058 Z: 9 9.839 1.808 0.379 0.827 1.000 0.500 CB 1.051 14 residues pruned to eliminate duplicates Z: 10 11.367 1.618 0.759 0.857 1.000 0.667 CB 0.981 8 residues pruned to eliminate duplicates Z: 9 9.620 1.771 0.563 0.724 0.875 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 11 8.203 1.629 0.774 0.670 0.800 0.400 CB 0.959 11 residues pruned to eliminate duplicates Z: 7 11.714 1.855 1.021 0.774 1.000 0.667 CB 1.001 9 residues pruned to eliminate duplicates Z: 9 8.807 1.836 0.343 0.865 0.875 0.875 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 6.843 1.720 0.971 0.846 0.857 0.571 CB 0.661 7 residues pruned to eliminate duplicates Z: 11 8.352 1.786 0.663 0.702 0.800 0.500 CB 0.924 8 residues pruned to eliminate duplicates Z: 12 10.233 1.760 0.694 0.720 0.818 0.545 CB 1.036 12 residues pruned to eliminate duplicates Z: 12 11.517 1.834 0.412 0.784 1.000 0.818 CB 1.044 13 residues pruned to eliminate duplicates Z: 9 10.263 1.848 0.607 0.715 1.000 0.500 CB 1.006 9 residues pruned to eliminate duplicates Z: 15 11.484 1.771 0.598 0.636 0.929 0.571 CB 1.028 13 residues pruned to eliminate duplicates Z: 13 11.274 1.698 0.508 0.767 1.000 0.583 CB 1.004 13 residues pruned to eliminate duplicates Z: 16 8.573 1.616 0.514 0.620 0.800 0.333 CB 1.010 16 residues pruned to eliminate duplicates Z: 14 8.627 1.734 0.509 0.486 0.923 0.615 CB 1.005 8 residues pruned to eliminate duplicates Z: 7 5.811 1.824 0.224 0.798 1.000 0.667 CB 0.819 7 residues pruned to eliminate duplicates Z: 20 13.320 1.710 0.513 0.585 0.947 0.526 CB 1.149 29 residues pruned to eliminate duplicates Z: 10 7.369 1.592 0.524 0.753 1.000 0.667 CB 0.808 10 residues pruned to eliminate duplicates Z: 18 11.934 1.741 0.523 0.577 0.882 0.529 CB 1.150 18 residues pruned to eliminate duplicates Z: 20 12.916 1.715 0.474 0.565 1.000 0.632 CB 1.100 20 residues pruned to eliminate duplicates Z: 8 5.441 1.429 0.622 0.449 0.857 0.429 N 1.091 8 residues pruned to eliminate duplicates Z: 9 3.916 1.640 0.531 0.359 0.875 0.625 CB 0.733 10 residues pruned to eliminate duplicates Z: 10 22.592 2.088 0.644 0.909 1.000 0.889 N 1.556 10 residues pruned to eliminate duplicates Z: 14 20.122 1.984 0.404 0.892 0.923 0.769 N 1.559 14 residues pruned to eliminate duplicates Z: 14 15.442 1.934 0.330 0.854 0.923 0.692 CB 1.332 14 residues pruned to eliminate duplicates Z: 13 17.542 1.998 0.826 0.674 0.917 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 14.626 1.921 0.773 0.634 0.909 0.727 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 17.778 2.066 0.607 0.798 0.900 0.700 N 1.450 11 residues pruned to eliminate duplicates Z: 10 17.024 2.102 0.800 0.861 0.889 0.556 N 1.240 10 residues pruned to eliminate duplicates Z: 14 17.123 2.027 0.573 0.822 0.846 0.538 N 1.331 14 residues pruned to eliminate duplicates Z: 14 21.998 1.979 0.755 0.881 1.000 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 9 7.238 1.625 0.702 0.671 0.875 0.625 CB 0.903 7 residues pruned to eliminate duplicates Z: 14 22.445 1.996 0.725 0.862 0.923 0.462 N 1.438 16 residues pruned to eliminate duplicates Z: 15 23.636 1.933 0.754 0.863 1.000 0.714 N 1.368 14 residues pruned to eliminate duplicates Z: 16 20.783 1.851 0.845 0.883 0.933 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 10 6.486 1.671 0.374 0.513 1.000 0.667 CB 0.930 9 residues pruned to eliminate duplicates Z: 7 11.269 1.788 0.703 0.631 1.000 0.500 O 1.336 Z: 6 11.790 1.899 0.681 0.579 1.000 0.600 O 1.531 6 residues pruned to eliminate duplicates Z: 6 10.653 1.706 0.433 0.814 1.000 0.400 CA 1.482 6 residues pruned to eliminate duplicates Z: 7 12.569 1.637 0.886 0.815 1.000 0.333 N 1.264 7 residues pruned to eliminate duplicates Z: 8 2.702 1.663 0.421 0.107 0.857 0.143 CB 0.831 18 residues pruned to eliminate duplicates Z: 6 6.135 1.632 0.347 0.493 1.000 0.800 CB 1.257 6 residues pruned to eliminate duplicates Z: 14 5.704 1.696 0.526 0.212 0.769 0.385 CB 1.116 14 residues pruned to eliminate duplicates Z: 13 7.905 1.763 0.471 0.353 0.833 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 15 8.235 1.714 0.391 0.402 0.786 0.571 CB 1.302 15 residues pruned to eliminate duplicates Z: 17 9.805 1.749 0.367 0.336 1.000 0.312 CB 1.227 17 residues pruned to eliminate duplicates Z: 14 9.512 1.802 0.373 0.378 0.923 0.462 CB 1.315 14 residues pruned to eliminate duplicates Z: 14 8.192 1.787 0.499 0.346 0.769 0.538 N 1.304 14 residues pruned to eliminate duplicates Z: 19 10.285 1.800 0.571 0.414 0.889 0.444 CB 1.055 19 residues pruned to eliminate duplicates Z: 16 8.598 1.842 0.398 0.502 0.867 0.600 CB 0.993 16 residues pruned to eliminate duplicates Z: 12 11.180 1.884 0.669 0.613 0.818 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 17 11.586 1.885 0.518 0.443 0.875 0.500 CB 1.227 17 residues pruned to eliminate duplicates Z: 20 11.974 1.801 0.576 0.381 0.842 0.474 CB 1.304 20 residues pruned to eliminate duplicates Z: 17 11.367 1.882 0.740 0.445 0.812 0.375 CB 1.130 17 residues pruned to eliminate duplicates Z: 8 10.065 1.522 0.673 0.721 1.000 1.000 N 1.224 8 residues pruned to eliminate duplicates Z: 9 9.092 1.493 0.877 0.838 0.750 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 11 18.475 1.755 0.861 0.904 1.000 0.800 CB 1.274 11 residues pruned to eliminate duplicates Z: 11 16.978 1.769 0.812 0.861 0.900 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 12 12.724 1.636 0.783 0.753 1.000 0.727 CB 1.049 14 residues pruned to eliminate duplicates Z: 12 14.755 1.702 0.650 0.868 0.909 0.636 N 1.273 12 residues pruned to eliminate duplicates Z: 11 15.276 1.748 0.641 0.888 1.000 0.600 CB 1.213 11 residues pruned to eliminate duplicates Z: 7 3.669 1.753 0.755 0.841 0.667 0.667 CB 0.545 7 residues pruned to eliminate duplicates Z: 8 3.894 1.679 1.156 0.670 0.571 0.429 CB 0.608 8 residues pruned to eliminate duplicates Z: 9 9.033 1.738 0.735 0.468 1.000 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 10.050 1.921 0.650 0.506 1.000 0.667 CB 1.287 Z: 6 11.058 2.036 0.709 0.418 1.000 0.600 CB 1.549 6 residues pruned to eliminate duplicates Z: 14 9.774 1.911 0.483 0.469 0.846 0.769 CB 1.167 21 residues pruned to eliminate duplicates Z: 17 15.014 1.808 0.499 0.728 0.938 0.688 CB 1.204 17 residues pruned to eliminate duplicates Z: 12 4.623 1.850 0.228 0.275 0.818 0.182 CB 0.968 12 residues pruned to eliminate duplicates Z: 15 9.339 1.886 0.277 0.434 0.929 0.357 CB 1.195 15 residues pruned to eliminate duplicates Z: 15 7.826 1.917 0.271 0.438 0.786 0.357 CB 1.165 15 residues pruned to eliminate duplicates Z: 15 9.738 1.922 0.232 0.560 0.857 0.500 CB 1.209 15 residues pruned to eliminate duplicates Z: 18 14.722 1.935 0.490 0.723 0.882 0.824 CB 1.148 18 residues pruned to eliminate duplicates Z: 13 16.897 1.855 0.437 0.892 1.000 1.000 CB 1.315 13 residues pruned to eliminate duplicates Z: 17 13.371 1.925 0.336 0.648 0.875 0.812 CB 1.293 17 residues pruned to eliminate duplicates Z: 20 12.729 1.984 0.091 0.704 0.947 0.842 CB 1.183 20 residues pruned to eliminate duplicates Z: 20 11.821 1.877 0.262 0.586 0.947 0.632 CB 1.113 20 residues pruned to eliminate duplicates Z: 18 14.928 2.000 0.225 0.676 0.941 0.824 CB 1.335 18 residues pruned to eliminate duplicates Z: 19 17.527 1.997 0.201 0.752 1.000 0.778 CB 1.375 19 residues pruned to eliminate duplicates Z: 11 13.453 1.860 0.518 0.893 0.900 0.900 CB 1.202 11 residues pruned to eliminate duplicates Z: 11 7.274 1.779 0.486 0.532 0.800 0.400 CB 1.054 11 residues pruned to eliminate duplicates Z: 13 5.803 1.675 0.305 0.236 0.833 0.250 CB 1.250 13 residues pruned to eliminate duplicates Z: 13 8.666 1.748 0.396 0.417 0.917 0.417 CB 1.220 13 residues pruned to eliminate duplicates Z: 15 23.862 1.998 0.541 0.810 1.000 0.786 CB 1.582 15 residues pruned to eliminate duplicates Z: 22 9.981 1.877 0.446 0.302 0.762 0.524 CB 1.314 12 residues pruned to eliminate duplicates Z: 13 26.277 2.046 0.811 0.888 1.000 0.833 CB 1.474 13 residues pruned to eliminate duplicates Z: 21 15.737 1.968 0.424 0.517 0.900 0.450 CB 1.372 21 residues pruned to eliminate duplicates Z: 20 19.941 1.965 0.648 0.536 1.000 0.421 CB 1.364 20 residues pruned to eliminate duplicates Z: 19 18.597 1.944 0.585 0.634 0.833 0.333 CB 1.506 19 residues pruned to eliminate duplicates Z: 21 13.398 1.873 0.614 0.518 0.750 0.450 CB 1.298 21 residues pruned to eliminate duplicates Z: 20 19.915 1.958 0.635 0.610 0.895 0.474 N 1.437 20 residues pruned to eliminate duplicates Z: 22 20.299 1.930 0.805 0.597 0.905 0.619 CB 1.282 22 residues pruned to eliminate duplicates Z: 22 16.278 1.878 0.506 0.544 0.857 0.714 CB 1.403 22 residues pruned to eliminate duplicates Z: 11 9.421 1.795 0.828 0.515 0.800 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 31 19.530 2.010 0.461 0.549 0.867 0.600 CB 1.336 31 residues pruned to eliminate duplicates Z: 22 16.741 1.854 0.743 0.578 0.762 0.476 CB 1.377 22 residues pruned to eliminate duplicates Z: 13 14.592 1.825 0.856 0.633 0.833 0.500 CB 1.317 13 residues pruned to eliminate duplicates Z: 7 2.677 1.583 0.244 0.272 0.667 0.500 CB 1.078 Z: 6 5.965 1.970 0.161 0.599 0.800 0.600 CB 1.327 6 residues pruned to eliminate duplicates Z: 13 10.953 2.060 0.404 0.440 0.917 0.583 CB 1.268 13 residues pruned to eliminate duplicates Z: 16 9.934 2.015 0.432 0.397 0.867 0.533 CB 1.143 16 residues pruned to eliminate duplicates Z: 12 9.133 2.075 0.591 0.382 0.818 0.545 CB 1.156 12 residues pruned to eliminate duplicates Z: 27 14.754 1.976 0.478 0.434 0.885 0.538 CB 1.199 27 residues pruned to eliminate duplicates Z: 30 18.878 2.021 0.435 0.496 0.931 0.655 CB 1.304 30 residues pruned to eliminate duplicates Z: 9 6.301 1.511 0.755 0.548 1.000 0.625 N 0.802 9 residues pruned to eliminate duplicates Z: 27 16.956 2.010 0.597 0.411 0.846 0.538 CB 1.344 27 residues pruned to eliminate duplicates Z: 25 15.257 1.927 0.427 0.403 0.958 0.625 CB 1.308 25 residues pruned to eliminate duplicates Z: 24 15.643 1.946 0.577 0.405 0.957 0.391 CB 1.228 24 residues pruned to eliminate duplicates Z: 23 15.278 2.029 0.395 0.452 0.955 0.636 CB 1.266 23 residues pruned to eliminate duplicates Z: 28 13.072 1.913 0.427 0.347 0.852 0.444 CB 1.278 28 residues pruned to eliminate duplicates Z: 16 12.214 1.895 0.656 0.402 0.867 0.467 CB 1.285 16 residues pruned to eliminate duplicates Z: 35 20.358 1.945 0.663 0.438 0.912 0.500 CB 1.261 35 residues pruned to eliminate duplicates Z: 49 24.582 1.958 0.559 0.548 0.875 0.542 CB 1.268 49 residues pruned to eliminate duplicates Z: 26 15.251 2.018 0.395 0.448 0.880 0.600 CB 1.298 26 residues pruned to eliminate duplicates Z: 28 16.690 2.019 0.316 0.478 0.926 0.593 CB 1.335 28 residues pruned to eliminate duplicates Z: 44 23.710 1.996 0.535 0.538 0.884 0.628 CB 1.287 44 residues pruned to eliminate duplicates Z: 7 7.359 2.077 0.608 0.606 0.667 0.333 N 1.221 20 residues pruned to eliminate duplicates Z: 9 11.768 1.885 1.037 0.826 0.750 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 8 9.190 2.122 0.492 0.704 0.714 0.429 CB 1.276 8 residues pruned to eliminate duplicates Z: 14 14.454 1.917 0.476 0.681 1.000 0.769 CB 1.199 12 residues pruned to eliminate duplicates Z: 12 10.204 1.680 0.637 0.841 0.818 0.545 CB 1.020 12 residues pruned to eliminate duplicates Z: 10 16.654 1.845 0.823 0.908 1.000 0.889 CB 1.173 10 residues pruned to eliminate duplicates Z: 12 9.211 1.756 0.456 0.484 0.818 0.636 N 1.349 12 residues pruned to eliminate duplicates Z: 12 9.413 1.716 0.302 0.592 0.909 0.636 N 1.280 12 residues pruned to eliminate duplicates Z: 13 12.411 1.780 0.589 0.682 0.833 0.750 N 1.286 13 residues pruned to eliminate duplicates Z: 10 10.088 1.808 0.374 0.555 0.889 0.667 N 1.444 10 residues pruned to eliminate duplicates Z: 21 11.361 1.729 0.448 0.530 0.850 0.550 CB 1.158 21 residues pruned to eliminate duplicates Z: 22 11.200 1.744 0.301 0.506 0.810 0.381 CB 1.322 12 residues pruned to eliminate duplicates Z: 9 3.747 1.476 0.538 0.232 0.750 0.125 CB 1.063 Z: 10 6.507 1.658 0.262 0.774 1.000 0.667 CB 0.813 14 residues pruned to eliminate duplicates Z: 12 9.995 1.749 0.185 0.696 0.909 0.545 CB 1.337 12 residues pruned to eliminate duplicates Z: 16 10.144 1.757 0.406 0.467 0.867 0.467 CB 1.265 12 residues pruned to eliminate duplicates Z: 17 17.244 1.756 0.869 0.754 0.875 0.688 CB 1.198 17 residues pruned to eliminate duplicates Z: 15 14.796 1.846 0.664 0.800 0.929 0.643 CB 1.066 15 residues pruned to eliminate duplicates Z: 14 15.185 1.836 0.826 0.863 0.923 0.846 CB 0.999 14 residues pruned to eliminate duplicates Z: 15 16.605 1.880 0.700 0.773 0.929 0.929 CB 1.175 15 residues pruned to eliminate duplicates Z: 13 13.931 1.827 0.386 0.863 0.917 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 18 18.247 2.033 0.690 0.674 0.941 0.588 CB 1.166 18 residues pruned to eliminate duplicates Z: 13 20.876 1.934 0.730 0.907 1.000 1.000 CB 1.280 13 residues pruned to eliminate duplicates Z: 12 14.982 1.933 0.616 0.731 0.909 0.818 CB 1.292 12 residues pruned to eliminate duplicates Z: 21 16.488 1.979 0.492 0.564 0.900 0.650 CB 1.304 21 residues pruned to eliminate duplicates Z: 16 12.792 1.889 0.896 0.571 0.867 0.533 CB 0.994 16 residues pruned to eliminate duplicates Z: 22 15.870 1.885 0.851 0.711 0.857 0.619 CB 0.956 22 residues pruned to eliminate duplicates Z: 22 18.148 1.955 0.910 0.553 0.857 0.619 CB 1.175 19 residues pruned to eliminate duplicates Z: 6 2.089 1.370 0.340 0.334 0.800 0.400 CA 0.763 6 residues pruned to eliminate duplicates Z: 19 19.876 1.985 0.877 0.590 0.944 0.722 CB 1.222 29 residues pruned to eliminate duplicates Z: 6 3.341 1.393 0.773 0.464 0.800 0.400 N 0.784 6 residues pruned to eliminate duplicates Z: 14 8.277 1.900 0.553 0.430 0.692 0.231 CB 1.209 14 residues pruned to eliminate duplicates Z: 11 7.740 1.871 0.559 0.569 0.800 0.200 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 9.462 1.700 0.517 0.657 0.857 0.714 CA 1.398 13 residues pruned to eliminate duplicates Z: 9 8.673 1.701 0.408 0.586 0.875 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 14 7.716 1.506 0.630 0.462 0.769 0.462 N 1.178 14 residues pruned to eliminate duplicates Z: 12 8.475 1.721 0.245 0.514 0.909 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 9 11.730 1.883 0.609 0.484 0.875 0.500 CB 1.590 9 residues pruned to eliminate duplicates Z: 8 5.641 1.711 0.054 0.552 0.857 0.571 CA 1.310 8 residues pruned to eliminate duplicates Z: 11 10.618 1.813 0.629 0.417 0.900 0.400 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 6.564 1.758 0.416 0.327 0.667 0.250 CB 1.380 13 residues pruned to eliminate duplicates Z: 8 7.761 1.903 0.365 0.398 0.857 0.429 N 1.467 8 residues pruned to eliminate duplicates Z: 12 5.051 1.810 0.539 0.229 0.545 0.273 CB 1.374 12 residues pruned to eliminate duplicates Z: 7 10.536 2.062 0.078 0.845 1.000 0.833 CB 1.438 6 residues pruned to eliminate duplicates Z: 8 13.710 1.973 0.671 0.775 1.000 0.714 CB 1.233 7 residues pruned to eliminate duplicates Z: 10 13.810 1.874 0.482 0.731 1.000 0.667 CB 1.346 9 residues pruned to eliminate duplicates Z: 8 5.806 1.797 0.331 0.603 0.714 0.429 O 1.164 8 residues pruned to eliminate duplicates Z: 9 7.987 1.829 0.576 0.637 1.000 0.500 CB 0.862 9 residues pruned to eliminate duplicates Z: 18 9.621 1.695 0.360 0.486 0.824 0.529 CB 1.247 10 residues pruned to eliminate duplicates Z: 8 11.479 1.883 0.371 0.711 1.000 0.857 CB 1.388 8 residues pruned to eliminate duplicates Z: 15 10.061 1.779 0.448 0.662 0.786 0.643 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 7.266 1.966 0.347 0.730 1.000 0.833 CB 0.911 7 residues pruned to eliminate duplicates Z: 6 7.937 1.898 0.447 0.752 0.800 0.600 CB 1.291 6 residues pruned to eliminate duplicates Z: 13 7.742 1.642 0.813 0.623 1.000 0.583 CB 0.669 11 residues pruned to eliminate duplicates Z: 8 6.807 1.745 0.607 0.836 0.857 0.429 CB 0.802 8 residues pruned to eliminate duplicates Z: 10 6.815 1.642 0.572 0.667 0.889 0.556 CB 0.848 10 residues pruned to eliminate duplicates Z: 12 9.635 1.665 0.647 0.780 0.909 0.545 CB 0.910 12 residues pruned to eliminate duplicates Z: 8 4.468 1.506 0.713 0.486 0.714 0.286 CB 0.930 Z: 14 13.848 1.665 0.926 0.735 0.923 0.615 CB 1.051 27 residues pruned to eliminate duplicates Z: 19 13.315 1.564 0.821 0.749 0.944 0.722 CB 0.934 18 residues pruned to eliminate duplicates Z: 8 13.093 1.761 0.885 0.745 1.000 0.714 CB 1.197 10 residues pruned to eliminate duplicates Z: 10 6.397 1.607 0.496 0.695 1.000 0.667 CB 0.743 10 residues pruned to eliminate duplicates Z: 7 4.516 1.506 0.655 0.667 0.833 0.667 CB 0.761 7 residues pruned to eliminate duplicates Z: 9 2.805 1.406 0.196 0.377 0.750 0.375 CB 0.897 9 residues pruned to eliminate duplicates Z: 14 4.530 1.398 0.325 0.439 0.846 0.385 CB 0.854 13 residues pruned to eliminate duplicates Z: 7 5.959 1.856 0.259 0.714 0.833 0.833 CB 1.029 7 residues pruned to eliminate duplicates Z: 11 6.904 1.825 0.126 0.345 0.900 0.400 N 1.396 11 residues pruned to eliminate duplicates Z: 11 8.529 1.977 0.301 0.373 0.900 0.500 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 13.513 1.968 0.556 0.572 1.000 0.800 CB 1.302 11 residues pruned to eliminate duplicates Z: 6 5.198 1.712 0.244 0.325 1.000 0.600 O 1.323 Z: 18 16.632 1.861 0.737 0.872 0.941 0.706 CB 0.967 18 residues pruned to eliminate duplicates Z: 17 17.569 1.912 0.892 0.869 0.938 0.438 CB 0.946 16 residues pruned to eliminate duplicates Z: 10 13.257 2.046 0.572 0.871 0.889 0.778 CB 1.127 10 residues pruned to eliminate duplicates Z: 17 21.109 2.040 0.865 0.886 0.938 0.625 CB 1.068 17 residues pruned to eliminate duplicates Z: 18 18.729 2.005 0.721 0.785 0.824 0.529 CB 1.244 17 residues pruned to eliminate duplicates Z: 18 20.253 1.938 0.739 0.887 0.941 0.765 CB 1.117 18 residues pruned to eliminate duplicates Z: 18 18.561 1.930 0.739 0.792 0.941 0.412 CB 1.103 18 residues pruned to eliminate duplicates Z: 24 17.003 1.894 0.502 0.690 0.957 0.478 CB 1.094 17 residues pruned to eliminate duplicates Z: 12 12.914 1.899 0.399 0.625 1.000 0.636 CB 1.303 12 residues pruned to eliminate duplicates Z: 13 8.209 1.671 0.431 0.476 0.750 0.333 N 1.354 13 residues pruned to eliminate duplicates Z: 13 7.810 1.879 0.004 0.547 0.833 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 15 9.749 1.875 0.308 0.617 0.929 0.571 CB 1.024 15 residues pruned to eliminate duplicates Z: 16 9.847 1.885 0.299 0.521 0.800 0.733 CB 1.271 16 residues pruned to eliminate duplicates Z: 22 11.053 1.814 0.441 0.404 0.857 0.571 CB 1.191 22 residues pruned to eliminate duplicates Z: 11 6.023 1.909 0.235 0.570 0.800 0.700 CB 0.944 11 residues pruned to eliminate duplicates Z: 16 7.009 1.769 0.313 0.533 0.800 0.600 CB 0.943 16 residues pruned to eliminate duplicates Z: 17 11.366 1.839 0.514 0.588 0.812 0.438 CB 1.154 16 residues pruned to eliminate duplicates Z: 13 11.665 1.815 0.481 0.648 0.917 0.500 CB 1.190 13 residues pruned to eliminate duplicates Z: 18 10.143 1.779 0.577 0.404 0.824 0.353 CB 1.177 18 residues pruned to eliminate duplicates Z: 21 13.075 1.780 0.391 0.491 0.950 0.550 CB 1.255 21 residues pruned to eliminate duplicates Z: 22 12.170 1.717 0.452 0.352 0.952 0.524 CB 1.312 21 residues pruned to eliminate duplicates Z: 6 3.417 1.517 0.434 0.385 0.800 0.800 N 0.991 Z: 6 3.511 1.348 0.539 0.397 1.000 0.800 CA 0.844 6 residues pruned to eliminate duplicates Z: 7 3.830 1.740 0.086 0.549 0.833 0.667 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 19.039 1.998 0.811 0.886 1.000 0.857 N 1.434 9 residues pruned to eliminate duplicates Z: 10 20.638 1.873 0.732 0.924 1.000 1.000 CB 1.489 8 residues pruned to eliminate duplicates Z: 10 16.290 1.853 0.624 0.838 1.000 0.778 CB 1.348 10 residues pruned to eliminate duplicates Z: 7 17.192 2.163 0.463 0.859 1.000 0.833 CB 1.632 7 residues pruned to eliminate duplicates Z: 10 15.182 1.833 0.595 0.893 1.000 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 12 8.427 1.698 0.657 0.538 0.727 0.455 CB 1.196 12 residues pruned to eliminate duplicates Z: 10 13.292 1.852 0.700 0.779 0.889 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 22.675 2.043 0.788 0.863 1.000 0.625 CB 1.609 10 residues pruned to eliminate duplicates Z: 7 3.760 1.297 0.453 0.441 0.833 0.167 O 1.039 Z: 6 2.687 1.237 1.113 0.333 0.800 0.800 N 0.690 4 residues pruned to eliminate duplicates Z: 7 5.897 1.691 0.650 0.507 1.000 0.500 CB 0.857 384 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 20 D: 31 E: 10 F: 19 G: 15 H: 7 I: 28 J: 11 K: 19 L: 50 M: 20 N: 22 O: 11 P: 9 Q: 18 R: 7 S: 10 T: 26 U: 21 V: 9 CC for partial structure against native data = 26.04 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.588, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.785, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.804, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.805, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2876 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 502 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 22.614 2.045 0.857 0.923 1.000 0.833 CB 1.208 B: 9 12.101 2.010 0.164 0.886 1.000 0.625 CB 1.319 C: 12 16.214 1.825 0.703 0.795 0.909 0.636 CB 1.336 D: 9 7.894 2.012 0.856 0.519 0.625 0.500 CB 1.173 E: 11 18.424 2.011 0.715 0.838 1.000 0.600 CB 1.263 10 residues pruned to eliminate duplicates F: 17 18.503 1.973 0.249 0.928 1.000 0.812 CB 1.315 G: 13 10.595 2.010 0.413 0.342 0.917 0.583 CB 1.395 H: 11 6.229 1.730 0.534 0.793 0.800 0.600 CB 0.717 I: 11 17.405 1.745 0.672 0.919 1.000 0.800 CB 1.330 J: 9 8.501 1.829 0.577 0.416 1.000 0.500 CB 1.138 K: 10 12.188 1.866 0.394 0.868 1.000 0.889 CB 1.142 L: 20 11.212 1.801 0.666 0.377 0.737 0.474 CB 1.327 M: 9 5.810 1.942 0.344 0.487 0.875 0.375 CB 0.911 9 residues pruned to eliminate duplicates N: 8 10.337 1.927 0.164 0.865 1.000 0.857 CB 1.276 O: 18 18.928 1.889 0.590 0.875 1.000 0.824 CB 1.112 18 residues pruned to eliminate duplicates P: 12 13.026 1.999 0.634 0.508 0.909 0.545 CB 1.312 12 residues pruned to eliminate duplicates Q: 11 6.143 1.770 0.403 0.361 0.800 0.600 CB 1.136 11 residues pruned to eliminate duplicates R: 12 11.230 1.767 0.383 0.874 0.909 0.727 CB 1.109 8 residues pruned to eliminate duplicates S: 10 12.891 1.718 0.429 0.892 1.000 0.889 O 1.258 T: 15 13.868 1.922 0.679 0.831 0.929 0.714 CB 0.929 13 residues pruned to eliminate duplicates U: 7 11.460 2.076 0.275 0.904 1.000 1.000 CB 1.259 7 residues pruned to eliminate duplicates V: 11 18.396 1.848 0.653 0.750 1.000 0.700 CB 1.524 11 residues pruned to eliminate duplicates W: 8 4.766 2.090 0.107 0.367 0.714 0.571 CB 1.257 X: 10 6.453 1.549 0.391 0.630 0.889 0.444 CB 0.994 Y: 13 21.027 1.929 0.472 0.886 1.000 0.833 O 1.542 Z: 6 4.450 1.446 0.017 0.814 1.000 0.800 CA 1.030 Z: 20 23.287 1.829 0.896 0.785 0.895 0.526 CB 1.340 17 residues pruned to eliminate duplicates Z: 10 12.995 1.739 0.767 0.837 0.889 0.778 CB 1.187 10 residues pruned to eliminate duplicates Z: 12 9.570 1.839 0.343 0.449 1.000 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 6 2.672 1.594 0.798 0.447 0.800 0.400 CB 0.550 Z: 12 12.033 1.808 0.578 0.603 0.818 0.727 CB 1.409 Z: 9 10.977 1.975 0.242 0.912 1.000 1.000 CB 1.120 Z: 17 23.660 1.980 0.422 0.899 1.000 0.812 CB 1.501 18 residues pruned to eliminate duplicates Z: 10 7.906 1.674 0.411 0.382 0.889 0.556 CB 1.422 Z: 12 14.465 1.816 0.418 0.832 1.000 0.727 CB 1.271 Z: 6 12.361 1.942 0.339 0.844 1.000 1.000 CB 1.582 10 residues pruned to eliminate duplicates Z: 10 14.037 1.981 0.297 0.880 1.000 0.778 CB 1.320 Z: 13 22.132 2.002 0.553 0.926 1.000 0.917 CB 1.442 13 residues pruned to eliminate duplicates Z: 7 12.550 2.099 0.343 0.827 1.000 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 13 12.052 1.804 0.470 0.830 0.917 0.833 CB 1.075 11 residues pruned to eliminate duplicates Z: 13 8.453 1.937 0.383 0.379 0.833 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 12 28.194 2.098 0.909 0.903 1.000 1.000 CB 1.513 13 residues pruned to eliminate duplicates Z: 6 3.322 1.856 0.215 0.544 0.600 0.400 N 1.051 Z: 18 20.478 1.913 0.440 0.863 0.941 0.824 CB 1.406 18 residues pruned to eliminate duplicates Z: 8 10.909 1.657 0.434 0.866 1.000 1.000 CA 1.270 6 residues pruned to eliminate duplicates Z: 22 15.066 1.904 0.507 0.591 0.857 0.524 CB 1.225 16 residues pruned to eliminate duplicates Z: 11 7.806 1.792 0.253 0.456 0.900 0.700 CB 1.277 11 residues pruned to eliminate duplicates 7 0.981 1.409 0.665 0.308 0.667 0.333 CB 0.317 ? Z: 7 7.910 1.887 0.301 0.697 0.833 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 9.165 1.707 0.502 0.847 0.857 0.714 CB 1.170 Z: 12 10.305 1.902 0.524 0.892 1.000 0.727 CB 0.770 12 residues pruned to eliminate duplicates Z: 11 11.943 1.694 0.702 0.750 1.000 0.600 CB 1.048 12 residues pruned to eliminate duplicates Z: 11 7.062 1.906 0.647 0.864 1.000 1.000 CB 0.521 Z: 7 3.399 1.630 0.510 0.366 0.833 0.833 CB 0.781 Z: 13 19.003 2.027 1.090 0.862 1.000 0.583 CB 0.951 13 residues pruned to eliminate duplicates Z: 14 22.468 1.855 0.798 0.896 1.000 0.923 CB 1.338 13 residues pruned to eliminate duplicates Z: 9 5.895 1.526 0.590 0.698 0.750 0.500 N 0.956 9 residues pruned to eliminate duplicates Z: 8 8.619 2.008 0.285 0.634 1.000 0.571 CB 1.114 6 residues pruned to eliminate duplicates Z: 10 20.619 2.076 0.849 0.846 1.000 0.889 CB 1.330 13 residues pruned to eliminate duplicates Z: 7 3.788 1.707 0.293 0.843 0.833 0.833 CB 0.626 Z: 19 19.502 1.798 0.639 0.868 1.000 0.833 CB 1.141 19 residues pruned to eliminate duplicates Z: 10 2.769 1.759 0.103 0.273 0.667 0.444 CB 0.923 Z: 13 15.986 1.907 0.740 0.830 0.917 0.750 CB 1.140 13 residues pruned to eliminate duplicates Z: 8 6.566 2.015 0.186 0.513 0.857 0.429 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 3.167 2.054 0.510 0.810 1.000 1.000 CB 0.348 Z: 8 6.379 1.703 0.530 0.576 0.857 0.571 CB 1.004 Z: 13 19.414 1.976 0.527 0.895 0.917 0.917 N 1.452 19 residues pruned to eliminate duplicates Z: 8 14.854 2.068 0.626 0.592 1.000 0.571 CB 1.529 12 residues pruned to eliminate duplicates Z: 6 5.714 1.907 0.048 0.850 1.000 1.000 CB 0.947 Z: 14 21.217 1.924 0.706 0.906 1.000 0.923 CB 1.275 10 residues pruned to eliminate duplicates Z: 6 11.274 1.959 0.451 0.858 1.000 0.800 N 1.307 6 residues pruned to eliminate duplicates Z: 10 7.388 1.941 0.274 0.780 1.000 0.667 CB 0.778 9 residues pruned to eliminate duplicates Z: 9 16.655 1.953 0.544 0.848 1.000 0.875 N 1.448 9 residues pruned to eliminate duplicates Z: 7 4.719 1.789 0.429 0.504 0.667 0.667 CB 1.126 Z: 17 19.408 1.846 0.796 0.948 1.000 1.000 CB 1.011 17 residues pruned to eliminate duplicates Z: 11 15.696 1.820 0.744 0.784 1.000 0.800 CB 1.218 11 residues pruned to eliminate duplicates Z: 9 8.938 1.600 0.585 0.855 1.000 0.500 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 4.616 1.647 0.085 0.793 0.833 0.333 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 8.947 1.775 0.561 0.798 0.750 0.625 O 1.172 Z: 48 20.189 1.899 0.506 0.455 0.830 0.404 CB 1.299 25 residues pruned to eliminate duplicates Z: 13 22.656 1.992 0.718 0.841 1.000 0.917 CB 1.425 13 residues pruned to eliminate duplicates Z: 16 8.728 1.881 0.330 0.424 0.933 0.467 CB 1.045 16 residues pruned to eliminate duplicates Z: 6 2.048 1.528 0.432 0.329 0.600 0.400 CB 0.841 Z: 10 5.547 1.726 0.139 0.458 1.000 0.444 CB 0.982 10 residues pruned to eliminate duplicates Z: 12 8.600 1.614 0.567 0.837 0.818 0.545 CB 0.937 Z: 10 4.362 1.855 0.446 0.286 0.667 0.111 N 1.035 Z: 12 9.304 1.721 0.539 0.458 0.818 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 12 13.854 1.703 0.488 0.907 1.000 0.909 CB 1.171 12 residues pruned to eliminate duplicates Z: 6 12.417 1.891 0.871 0.808 1.000 0.800 CB 1.200 5 residues pruned to eliminate duplicates Z: 12 17.144 1.987 0.626 0.899 0.909 0.818 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 3.538 1.630 0.628 0.326 0.714 0.429 CB 0.854 Z: 10 19.951 2.013 0.540 0.919 1.000 0.889 N 1.511 10 residues pruned to eliminate duplicates Z: 9 3.015 1.494 0.512 0.283 0.625 0.375 CB 0.965 Z: 9 7.255 1.779 0.317 0.895 1.000 1.000 CB 0.785 6 residues pruned to eliminate duplicates Z: 11 4.580 1.583 0.420 0.316 0.800 0.500 CB 0.986 2 residues pruned to eliminate duplicates Z: 8 3.666 1.549 0.714 0.279 0.571 0.429 CB 1.173 7 residues pruned to eliminate duplicates Z: 9 4.526 1.649 0.537 0.483 0.500 0.250 N 1.285 Z: 8 7.077 1.732 0.631 0.850 0.857 0.714 CB 0.819 6 residues pruned to eliminate duplicates Z: 10 6.710 1.641 0.507 0.517 0.778 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 16 9.971 1.772 0.629 0.584 0.933 0.533 CB 0.882 16 residues pruned to eliminate duplicates Z: 15 19.500 1.891 0.553 0.917 1.000 1.000 CB 1.253 14 residues pruned to eliminate duplicates Z: 16 16.095 1.912 0.635 0.662 0.933 0.800 CB 1.226 16 residues pruned to eliminate duplicates Z: 13 12.803 1.772 0.559 0.819 1.000 0.833 CB 1.015 Z: 10 3.521 1.666 0.000 0.408 0.667 0.444 CB 1.163 10 residues pruned to eliminate duplicates Z: 10 10.417 1.792 0.312 0.847 0.889 0.889 CB 1.233 21 residues pruned to eliminate duplicates Z: 11 13.029 1.641 0.567 0.892 1.000 0.700 CB 1.151 11 residues pruned to eliminate duplicates Z: 6 5.109 1.793 0.107 0.577 1.000 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 9.200 1.963 0.697 0.852 1.000 0.857 CB 0.772 8 residues pruned to eliminate duplicates Z: 12 4.428 1.534 0.335 0.382 0.818 0.636 CB 0.903 7 residues pruned to eliminate duplicates Z: 7 8.208 1.984 0.511 0.839 1.000 0.833 CB 0.835 7 residues pruned to eliminate duplicates Z: 18 18.056 1.816 0.684 0.871 0.941 0.588 CB 1.110 18 residues pruned to eliminate duplicates Z: 6 2.227 1.794 0.347 0.693 0.800 0.800 CB 0.432 Z: 19 12.544 1.922 0.338 0.450 0.889 0.611 CB 1.362 20 residues pruned to eliminate duplicates Z: 15 16.519 1.876 0.577 0.860 0.929 0.857 CB 1.182 15 residues pruned to eliminate duplicates Z: 13 20.735 1.931 0.819 0.873 0.917 0.583 CB 1.353 13 residues pruned to eliminate duplicates Z: 20 6.613 1.602 0.195 0.458 0.895 0.579 CB 0.924 8 residues pruned to eliminate duplicates Z: 7 3.221 1.735 0.469 0.513 0.500 0.333 O 1.019 7 residues pruned to eliminate duplicates Z: 9 20.489 1.975 0.954 0.921 1.000 1.000 CB 1.321 11 residues pruned to eliminate duplicates Z: 9 8.932 1.639 0.471 0.903 1.000 1.000 CB 0.934 Z: 6 3.220 1.474 0.455 0.465 0.800 0.800 CB 0.870 Z: 14 20.708 1.885 0.568 0.863 1.000 0.769 N 1.426 14 residues pruned to eliminate duplicates Z: 7 9.886 1.853 0.274 0.824 1.000 0.833 O 1.292 7 residues pruned to eliminate duplicates Z: 17 21.923 1.930 0.772 0.843 1.000 0.562 CB 1.194 17 residues pruned to eliminate duplicates Z: 10 3.532 1.891 0.729 0.880 1.000 0.778 CB 0.261 Z: 15 8.302 1.719 0.534 0.395 0.786 0.357 N 1.197 15 residues pruned to eliminate duplicates Z: 13 20.581 1.945 0.823 0.860 0.917 0.500 N 1.344 13 residues pruned to eliminate duplicates Z: 24 8.502 1.705 0.434 0.313 0.826 0.391 CB 1.080 24 residues pruned to eliminate duplicates Z: 13 6.442 1.813 0.199 0.316 0.917 0.500 CB 1.144 10 residues pruned to eliminate duplicates Z: 11 7.004 1.652 0.862 0.526 0.800 0.700 CB 0.877 8 residues pruned to eliminate duplicates Z: 15 9.600 1.801 0.510 0.727 0.857 0.714 CB 0.897 9 residues pruned to eliminate duplicates Z: 13 16.322 1.829 0.579 0.877 1.000 0.667 CB 1.185 12 residues pruned to eliminate duplicates Z: 7 2.336 1.553 0.031 0.480 0.667 0.500 CB 0.912 Z: 6 3.988 1.409 0.464 0.743 1.000 0.800 CB 0.696 Z: 7 6.824 1.777 0.409 0.882 1.000 0.667 CB 0.805 Z: 8 2.430 1.214 0.350 0.414 0.857 0.714 N 0.716 Z: 12 12.280 1.769 0.437 0.825 1.000 0.909 CB 1.100 12 residues pruned to eliminate duplicates Z: 24 14.376 1.818 0.453 0.553 0.913 0.435 CB 1.180 26 residues pruned to eliminate duplicates Z: 11 8.573 1.659 0.743 0.452 0.900 0.500 N 1.095 Z: 17 20.390 1.875 1.141 0.617 0.875 0.812 CB 1.299 17 residues pruned to eliminate duplicates Z: 18 8.805 1.738 0.624 0.281 0.882 0.294 CB 1.098 18 residues pruned to eliminate duplicates Z: 10 6.143 1.815 0.396 0.713 0.778 0.778 N 0.857 10 residues pruned to eliminate duplicates Z: 9 3.587 1.611 0.266 0.355 0.750 0.375 CB 0.969 Z: 8 6.754 1.744 0.632 0.580 0.714 0.571 CB 1.163 Z: 7 3.855 1.681 0.762 0.403 1.000 0.667 CB 0.588 Z: 13 5.335 1.636 0.378 0.788 0.917 0.667 CB 0.579 Z: 8 10.056 1.488 0.688 0.816 1.000 0.714 N 1.150 8 residues pruned to eliminate duplicates Z: 7 5.176 1.443 0.257 0.642 0.833 0.500 CB 1.225 Z: 7 3.292 1.808 0.377 0.345 0.833 0.667 CB 0.767 Z: 10 8.449 1.759 0.052 0.821 1.000 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 20 11.939 1.679 0.606 0.518 0.895 0.579 CB 1.115 15 residues pruned to eliminate duplicates 6 1.271 1.416 0.645 0.778 0.800 0.600 CB 0.239 ? Z: 13 3.299 1.422 0.425 0.450 0.833 0.500 CB 0.593 Z: 11 13.011 1.782 0.499 0.818 0.900 0.800 CB 1.298 11 residues pruned to eliminate duplicates Z: 7 10.784 1.881 0.393 0.709 1.000 0.667 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 16.151 1.803 0.936 0.900 1.000 0.875 CB 1.169 9 residues pruned to eliminate duplicates Z: 7 5.084 1.639 0.478 0.698 0.833 0.833 O 0.858 Z: 15 23.387 1.954 0.687 0.915 1.000 0.857 CB 1.340 15 residues pruned to eliminate duplicates Z: 12 10.633 2.008 0.159 0.604 1.000 0.818 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 7.764 1.775 0.368 0.510 1.000 0.571 CB 1.196 Z: 8 4.363 1.769 0.179 0.627 0.857 0.571 CB 0.819 Z: 8 3.798 1.584 0.098 0.299 0.857 0.571 N 1.206 8 residues pruned to eliminate duplicates Z: 10 4.192 1.493 0.458 0.244 0.667 0.444 N 1.294 Z: 12 5.503 1.701 0.301 0.447 0.727 0.455 CB 1.088 Z: 15 8.484 1.954 0.086 0.661 0.929 0.714 CB 0.991 15 residues pruned to eliminate duplicates Z: 18 25.814 1.940 0.927 0.847 0.941 0.706 CB 1.321 18 residues pruned to eliminate duplicates Z: 11 12.563 1.685 0.802 0.924 0.900 0.800 CB 1.020 11 residues pruned to eliminate duplicates Z: 13 7.901 1.561 0.629 0.608 0.833 0.667 CB 0.971 12 residues pruned to eliminate duplicates Z: 11 12.194 1.778 0.407 0.829 1.000 0.900 CB 1.161 11 residues pruned to eliminate duplicates Z: 12 11.902 1.878 0.560 0.786 0.909 0.545 CB 1.048 21 residues pruned to eliminate duplicates Z: 11 5.901 1.557 0.688 0.560 0.800 0.600 CB 0.838 11 residues pruned to eliminate duplicates 6 1.321 1.640 -0.106 0.252 0.600 0.400 CB 0.894 ? 6 1.423 0.924 0.734 0.572 0.800 0.600 O 0.463 ? Z: 11 6.277 1.729 0.295 0.491 0.800 0.600 CB 1.118 23 residues pruned to eliminate duplicates Z: 6 2.560 1.610 0.325 0.484 0.800 0.800 CB 0.682 Z: 7 2.967 1.475 0.339 0.323 1.000 0.500 CB 0.745 Z: 15 16.559 1.826 0.613 0.889 1.000 0.571 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 4.516 1.606 0.192 0.471 0.857 0.286 O 1.072 8 residues pruned to eliminate duplicates Z: 24 10.456 1.757 0.595 0.400 0.826 0.609 CB 1.047 25 residues pruned to eliminate duplicates Z: 14 20.367 1.971 1.031 0.880 0.923 0.769 CB 1.108 15 residues pruned to eliminate duplicates 6 1.446 1.387 0.330 0.100 0.600 0.200 O 0.974 ? Z: 19 6.912 1.720 0.519 0.326 0.611 0.444 CB 1.234 19 residues pruned to eliminate duplicates Z: 9 2.651 1.634 0.239 0.511 0.625 0.625 CB 0.732 Z: 7 2.674 1.340 0.404 0.246 0.833 0.667 CB 0.934 Z: 10 3.459 1.916 0.462 0.771 1.000 0.667 CB 0.324 10 residues pruned to eliminate duplicates Z: 11 10.678 1.800 0.611 0.766 0.900 0.800 CB 1.023 10 residues pruned to eliminate duplicates Z: 8 6.272 1.863 0.243 0.724 1.000 0.857 CB 0.836 8 residues pruned to eliminate duplicates Z: 19 7.704 1.675 0.181 0.398 0.833 0.389 CB 1.227 17 residues pruned to eliminate duplicates Z: 13 20.173 1.949 0.901 0.856 1.000 0.667 CB 1.159 13 residues pruned to eliminate duplicates Z: 8 4.791 1.464 0.270 0.876 0.857 0.429 CB 0.826 7 residues pruned to eliminate duplicates Z: 12 9.278 1.792 0.751 0.814 0.818 0.545 CB 0.829 12 residues pruned to eliminate duplicates Z: 7 2.782 1.278 0.245 0.377 1.000 0.333 CB 0.814 Z: 7 6.215 1.631 0.403 0.345 1.000 0.500 CB 1.312 Z: 8 3.918 1.530 0.393 0.537 0.714 0.429 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 7.441 1.643 0.629 0.540 0.800 0.600 O 1.494 Z: 8 4.039 1.525 0.168 0.447 0.714 0.429 N 1.268 Z: 30 16.654 1.875 0.645 0.548 0.793 0.552 CB 1.206 30 residues pruned to eliminate duplicates Z: 7 3.017 1.698 0.303 0.242 0.667 0.500 CB 1.126 Z: 7 5.299 1.568 0.721 0.602 1.000 0.833 CB 0.727 7 residues pruned to eliminate duplicates Z: 7 6.971 1.665 0.573 0.512 1.000 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 12 3.873 1.629 0.285 0.319 0.727 0.455 CB 0.937 12 residues pruned to eliminate duplicates Z: 11 13.916 1.854 0.864 0.627 0.800 0.700 CB 1.412 11 residues pruned to eliminate duplicates Z: 13 7.076 1.627 0.622 0.385 0.750 0.500 N 1.165 13 residues pruned to eliminate duplicates Z: 11 7.929 1.600 0.439 0.569 0.900 0.600 O 1.132 7 residues pruned to eliminate duplicates Z: 6 2.023 1.256 0.489 0.322 0.600 0.600 CA 0.981 Z: 13 5.246 1.501 0.637 0.447 0.667 0.333 CB 0.976 13 residues pruned to eliminate duplicates Z: 9 5.348 1.661 0.285 0.661 0.875 0.625 CB 0.872 9 residues pruned to eliminate duplicates Z: 10 13.911 1.782 0.629 0.860 1.000 0.778 CB 1.174 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 13.234 1.740 0.463 0.766 1.000 0.667 CB 1.060 16 residues pruned to eliminate duplicates Z: 11 11.683 1.912 0.172 0.637 1.000 0.500 N 1.450 11 residues pruned to eliminate duplicates Z: 11 12.012 1.890 0.207 0.711 1.000 0.800 N 1.375 11 residues pruned to eliminate duplicates Z: 13 6.796 1.671 0.391 0.321 0.833 0.500 CB 1.234 13 residues pruned to eliminate duplicates Z: 11 15.230 1.912 0.504 0.795 1.000 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 14 10.622 1.846 0.380 0.723 0.846 0.615 CB 1.117 14 residues pruned to eliminate duplicates Z: 11 16.645 1.927 0.538 0.831 1.000 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 11 15.347 1.922 0.523 0.906 1.000 0.900 CB 1.179 11 residues pruned to eliminate duplicates Z: 13 13.234 1.920 0.459 0.736 0.833 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 16 13.833 1.840 0.370 0.684 0.933 0.667 CB 1.282 16 residues pruned to eliminate duplicates Z: 9 5.478 1.488 0.568 0.543 0.875 0.875 CB 0.910 9 residues pruned to eliminate duplicates Z: 13 8.955 1.633 0.584 0.658 0.750 0.417 CB 1.151 13 residues pruned to eliminate duplicates Z: 12 4.413 1.647 0.205 0.466 1.000 0.182 CB 0.694 Z: 12 10.085 1.864 0.486 0.724 0.909 0.909 CB 0.986 14 residues pruned to eliminate duplicates Z: 10 11.629 2.030 0.346 0.762 1.000 1.000 CB 1.124 10 residues pruned to eliminate duplicates Z: 15 10.810 1.859 0.145 0.495 0.929 0.571 CB 1.470 18 residues pruned to eliminate duplicates Z: 10 14.822 1.886 0.619 0.826 1.000 0.778 CB 1.221 10 residues pruned to eliminate duplicates Z: 14 16.385 1.817 0.603 0.764 1.000 0.538 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 10.956 2.047 0.161 0.822 1.000 1.000 CB 1.233 9 residues pruned to eliminate duplicates Z: 11 14.372 2.021 0.424 0.789 1.000 0.800 CB 1.225 11 residues pruned to eliminate duplicates Z: 13 13.247 1.955 0.264 0.692 0.917 0.833 CB 1.416 13 residues pruned to eliminate duplicates Z: 9 5.322 1.689 0.758 0.354 0.750 0.125 CB 0.989 9 residues pruned to eliminate duplicates Z: 23 11.361 1.695 0.537 0.428 0.864 0.364 CB 1.160 23 residues pruned to eliminate duplicates Z: 19 10.953 1.812 0.326 0.617 0.833 0.611 CB 1.154 19 residues pruned to eliminate duplicates Z: 7 4.009 1.640 0.444 0.557 0.667 0.333 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 6.394 1.935 0.106 0.473 0.833 0.500 CB 1.504 6 residues pruned to eliminate duplicates Z: 6 2.487 1.544 -0.152 0.458 1.000 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 23 8.221 1.730 0.532 0.322 0.727 0.227 CB 1.106 25 residues pruned to eliminate duplicates Z: 8 4.663 1.735 0.179 0.457 0.714 0.429 CB 1.260 8 residues pruned to eliminate duplicates Z: 11 4.813 1.775 0.152 0.274 0.800 0.500 CB 1.203 11 residues pruned to eliminate duplicates Z: 28 12.572 1.860 0.311 0.374 0.889 0.556 CB 1.278 33 residues pruned to eliminate duplicates Z: 12 11.968 1.976 0.471 0.766 0.818 0.545 CB 1.199 12 residues pruned to eliminate duplicates Z: 13 7.110 1.834 0.261 0.480 0.833 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 22 10.434 1.830 0.179 0.481 0.905 0.619 CB 1.189 22 residues pruned to eliminate duplicates Z: 24 11.713 1.904 0.204 0.561 0.870 0.609 CB 1.155 24 residues pruned to eliminate duplicates Z: 29 17.138 1.964 0.364 0.496 0.929 0.607 CB 1.307 26 residues pruned to eliminate duplicates Z: 9 8.714 1.948 0.247 0.809 0.875 0.875 CB 1.107 9 residues pruned to eliminate duplicates Z: 21 14.474 1.994 0.275 0.510 0.950 0.750 CB 1.326 18 residues pruned to eliminate duplicates Z: 14 11.499 1.989 0.288 0.760 0.923 0.769 CB 1.070 14 residues pruned to eliminate duplicates Z: 22 15.279 1.977 0.393 0.504 0.905 0.619 CB 1.332 22 residues pruned to eliminate duplicates Z: 19 12.976 2.020 0.339 0.427 0.889 0.611 CB 1.372 19 residues pruned to eliminate duplicates Z: 20 18.062 2.030 0.470 0.503 0.947 0.632 CB 1.462 20 residues pruned to eliminate duplicates Z: 21 16.102 2.028 0.425 0.465 0.950 0.700 CB 1.359 21 residues pruned to eliminate duplicates Z: 22 19.778 2.060 0.634 0.489 1.000 0.667 CB 1.296 22 residues pruned to eliminate duplicates Z: 19 12.018 1.843 0.382 0.626 0.889 0.556 CB 1.111 19 residues pruned to eliminate duplicates Z: 21 21.770 2.036 0.597 0.587 1.000 0.600 CB 1.377 21 residues pruned to eliminate duplicates Z: 6 5.335 1.696 0.299 0.481 1.000 0.800 O 1.104 6 residues pruned to eliminate duplicates Z: 14 10.271 1.939 0.531 0.355 0.923 0.615 CB 1.215 14 residues pruned to eliminate duplicates Z: 21 16.019 2.021 0.498 0.503 1.000 0.700 CB 1.179 21 residues pruned to eliminate duplicates Z: 24 11.904 1.888 0.423 0.494 0.870 0.652 CB 1.069 24 residues pruned to eliminate duplicates Z: 21 15.672 1.961 0.399 0.557 0.900 0.750 CB 1.343 21 residues pruned to eliminate duplicates Z: 21 18.362 2.074 0.491 0.491 0.900 0.600 CB 1.489 21 residues pruned to eliminate duplicates Z: 30 16.623 1.997 0.320 0.438 0.931 0.552 CB 1.342 30 residues pruned to eliminate duplicates Z: 7 9.861 1.710 0.595 0.826 1.000 0.833 CB 1.112 7 residues pruned to eliminate duplicates Z: 17 6.630 1.509 0.532 0.462 0.812 0.375 CB 0.918 17 residues pruned to eliminate duplicates Z: 8 8.716 1.577 0.762 0.771 0.714 0.429 O 1.306 8 residues pruned to eliminate duplicates Z: 9 7.731 1.658 0.859 0.626 0.750 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 8 10.395 1.778 0.788 0.705 0.857 0.714 CB 1.197 10 residues pruned to eliminate duplicates Z: 12 8.400 1.583 0.495 0.853 0.909 0.727 CB 0.870 12 residues pruned to eliminate duplicates Z: 15 6.696 1.415 0.803 0.630 0.786 0.214 CB 0.790 15 residues pruned to eliminate duplicates Z: 9 9.969 1.810 0.892 0.737 1.000 0.750 CB 0.832 9 residues pruned to eliminate duplicates Z: 9 4.136 1.588 0.652 0.248 0.750 0.375 CB 0.993 9 residues pruned to eliminate duplicates Z: 16 9.031 1.802 0.471 0.572 0.933 0.533 CB 0.879 16 residues pruned to eliminate duplicates Z: 12 6.611 1.624 0.608 0.570 0.818 0.455 CB 0.872 9 residues pruned to eliminate duplicates Z: 11 10.768 1.847 0.512 0.745 1.000 0.500 CB 0.979 14 residues pruned to eliminate duplicates Z: 13 11.125 1.764 0.547 0.775 0.917 0.583 CB 1.007 13 residues pruned to eliminate duplicates Z: 11 9.137 1.857 0.455 0.680 1.000 0.500 CB 0.906 11 residues pruned to eliminate duplicates Z: 19 10.689 1.672 0.564 0.521 0.889 0.500 CB 1.061 19 residues pruned to eliminate duplicates Z: 13 5.686 1.659 0.520 0.412 0.917 0.500 CB 0.778 13 residues pruned to eliminate duplicates Z: 20 12.973 1.727 0.455 0.586 0.947 0.737 CB 1.152 30 residues pruned to eliminate duplicates Z: 8 8.125 1.779 0.567 0.684 1.000 0.714 CB 0.931 8 residues pruned to eliminate duplicates Z: 16 8.748 1.750 0.556 0.486 0.800 0.533 CB 1.052 16 residues pruned to eliminate duplicates Z: 16 7.698 1.694 0.668 0.347 0.733 0.467 CB 1.133 16 residues pruned to eliminate duplicates Z: 7 4.454 1.541 0.401 0.395 1.000 0.667 CB 0.942 7 residues pruned to eliminate duplicates Z: 11 5.554 1.567 0.537 0.375 0.800 0.300 CB 1.041 11 residues pruned to eliminate duplicates Z: 10 21.859 2.090 0.555 0.918 1.000 1.000 N 1.581 18 residues pruned to eliminate duplicates Z: 10 23.216 2.085 0.604 0.912 1.000 0.889 CB 1.639 10 residues pruned to eliminate duplicates Z: 14 16.795 1.938 0.257 0.902 1.000 0.923 CB 1.364 14 residues pruned to eliminate duplicates Z: 13 14.913 1.929 0.700 0.583 0.917 0.750 CB 1.322 13 residues pruned to eliminate duplicates Z: 13 12.780 1.812 0.783 0.672 0.750 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 14 11.622 1.869 0.814 0.537 0.769 0.385 N 1.193 14 residues pruned to eliminate duplicates Z: 12 18.569 1.952 0.733 0.817 0.909 0.727 N 1.383 12 residues pruned to eliminate duplicates Z: 13 17.287 1.882 0.709 0.820 0.833 0.500 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 17.012 1.898 0.683 0.769 0.917 0.750 CB 1.322 13 residues pruned to eliminate duplicates Z: 18 16.642 1.817 0.627 0.716 0.882 0.529 N 1.273 16 residues pruned to eliminate duplicates Z: 14 20.735 1.969 0.611 0.881 0.923 0.692 CB 1.422 14 residues pruned to eliminate duplicates Z: 20 17.978 1.809 0.434 0.708 1.000 0.789 CB 1.316 17 residues pruned to eliminate duplicates Z: 16 18.889 1.843 0.776 0.838 0.867 0.733 CB 1.284 16 residues pruned to eliminate duplicates Z: 10 11.911 1.809 0.655 0.446 0.889 0.667 CB 1.576 6 residues pruned to eliminate duplicates Z: 8 7.454 1.743 0.728 0.404 0.714 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 12 8.575 1.646 0.516 0.392 0.909 0.545 CB 1.278 12 residues pruned to eliminate duplicates Z: 10 9.246 1.680 0.710 0.351 1.000 0.222 CB 1.261 10 residues pruned to eliminate duplicates Z: 12 9.799 1.699 0.721 0.365 1.000 0.455 CB 1.168 12 residues pruned to eliminate duplicates Z: 10 9.120 1.963 0.261 0.603 1.000 0.889 CB 1.114 9 residues pruned to eliminate duplicates Z: 6 6.927 1.626 0.773 0.364 1.000 0.800 N 1.243 6 residues pruned to eliminate duplicates Z: 8 14.248 2.091 0.470 0.691 1.000 0.714 CB 1.472 10 residues pruned to eliminate duplicates Z: 7 2.649 1.115 0.706 0.286 0.833 0.167 O 0.867 Z: 10 9.477 1.825 0.513 0.685 0.778 0.667 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 9.705 1.861 0.566 0.691 0.875 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 11 11.693 1.980 0.372 0.520 0.900 0.600 CB 1.483 11 residues pruned to eliminate duplicates Z: 6 8.786 2.085 0.660 0.770 0.800 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 9 10.465 1.927 0.519 0.518 0.875 0.625 N 1.418 9 residues pruned to eliminate duplicates Z: 12 14.322 1.797 0.505 0.798 1.000 0.455 CB 1.230 12 residues pruned to eliminate duplicates Z: 12 11.968 1.559 0.663 0.816 0.909 0.636 CB 1.163 11 residues pruned to eliminate duplicates Z: 9 12.337 1.968 0.740 0.782 0.750 0.625 N 1.324 9 residues pruned to eliminate duplicates Z: 14 13.438 1.850 0.563 0.605 0.846 0.769 CB 1.379 12 residues pruned to eliminate duplicates Z: 9 14.076 1.712 1.326 0.795 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 11 11.259 1.828 0.690 0.818 0.900 0.400 CB 0.972 11 residues pruned to eliminate duplicates Z: 7 6.367 1.721 0.607 0.687 0.833 0.500 N 0.950 7 residues pruned to eliminate duplicates Z: 9 5.599 1.566 0.157 0.824 0.875 0.500 N 0.944 8 residues pruned to eliminate duplicates Z: 7 14.449 1.799 0.759 0.849 1.000 0.667 CB 1.383 7 residues pruned to eliminate duplicates Z: 9 10.271 1.605 0.840 0.737 0.875 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 13 15.998 1.630 0.675 0.895 1.000 0.667 CB 1.213 11 residues pruned to eliminate duplicates Z: 14 12.530 1.499 0.591 0.817 1.000 0.692 CB 1.107 14 residues pruned to eliminate duplicates Z: 12 13.250 1.660 0.806 0.826 0.909 0.727 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 18.492 1.741 0.815 0.904 1.000 0.818 N 1.256 13 residues pruned to eliminate duplicates Z: 12 16.508 1.626 0.873 0.874 1.000 0.636 CB 1.190 11 residues pruned to eliminate duplicates Z: 8 2.397 1.914 0.092 0.478 0.714 0.571 CB 0.620 8 residues pruned to eliminate duplicates Z: 14 14.097 2.077 0.302 0.606 1.000 0.846 CB 1.308 20 residues pruned to eliminate duplicates Z: 6 3.845 1.783 0.207 0.638 0.600 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 12 12.226 2.059 0.134 0.628 1.000 0.909 CB 1.400 12 residues pruned to eliminate duplicates Z: 11 14.287 2.101 0.397 0.583 1.000 0.900 CB 1.421 11 residues pruned to eliminate duplicates Z: 14 13.890 2.043 0.282 0.662 0.923 0.923 CB 1.370 14 residues pruned to eliminate duplicates Z: 16 10.563 1.938 0.304 0.480 0.933 0.733 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 11.970 1.831 0.168 0.839 1.000 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 17 9.977 1.953 0.148 0.604 0.938 0.625 CB 1.075 17 residues pruned to eliminate duplicates Z: 16 15.412 1.976 0.352 0.641 1.000 0.933 CB 1.305 18 residues pruned to eliminate duplicates Z: 8 14.788 1.988 0.446 0.851 1.000 1.000 CB 1.439 8 residues pruned to eliminate duplicates Z: 16 12.593 1.989 0.228 0.700 0.933 0.733 CB 1.188 16 residues pruned to eliminate duplicates Z: 20 15.847 1.933 0.478 0.624 0.947 0.789 CB 1.195 19 residues pruned to eliminate duplicates Z: 13 18.092 1.864 0.562 0.864 1.000 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 16 15.361 1.982 0.397 0.653 1.000 0.733 CB 1.243 16 residues pruned to eliminate duplicates Z: 6 2.671 1.551 -0.158 0.465 1.000 0.800 CA 0.947 6 residues pruned to eliminate duplicates Z: 16 6.995 1.849 0.385 0.290 0.800 0.400 CB 1.116 16 residues pruned to eliminate duplicates Z: 10 8.202 1.916 0.527 0.418 1.000 0.444 CB 1.018 10 residues pruned to eliminate duplicates Z: 13 12.842 1.852 0.604 0.586 1.000 0.750 CB 1.150 13 residues pruned to eliminate duplicates Z: 21 18.071 1.990 0.456 0.573 0.900 0.700 CB 1.444 21 residues pruned to eliminate duplicates Z: 19 21.208 2.019 0.488 0.652 0.944 0.556 CB 1.530 19 residues pruned to eliminate duplicates Z: 21 14.713 1.912 0.366 0.601 0.800 0.550 CB 1.430 21 residues pruned to eliminate duplicates Z: 19 20.041 2.012 0.580 0.586 1.000 0.444 CB 1.369 19 residues pruned to eliminate duplicates Z: 18 12.252 1.949 0.307 0.429 0.882 0.412 CB 1.423 18 residues pruned to eliminate duplicates Z: 20 19.933 2.017 0.594 0.620 0.895 0.632 CB 1.419 20 residues pruned to eliminate duplicates Z: 19 17.404 1.981 0.611 0.591 0.944 0.556 CB 1.247 19 residues pruned to eliminate duplicates Z: 23 15.957 1.821 0.624 0.539 0.773 0.591 CB 1.433 23 residues pruned to eliminate duplicates Z: 22 16.760 1.870 0.498 0.588 0.905 0.810 CB 1.326 22 residues pruned to eliminate duplicates Z: 19 23.965 1.986 0.646 0.682 0.944 0.667 CB 1.548 19 residues pruned to eliminate duplicates Z: 23 16.789 1.804 0.643 0.540 0.818 0.545 CB 1.419 23 residues pruned to eliminate duplicates Z: 21 18.746 1.950 0.555 0.561 0.850 0.650 CB 1.532 21 residues pruned to eliminate duplicates Z: 32 19.614 2.043 0.507 0.545 0.774 0.548 CB 1.414 32 residues pruned to eliminate duplicates Z: 32 21.275 2.017 0.519 0.556 0.903 0.645 CB 1.308 32 residues pruned to eliminate duplicates Z: 18 8.962 2.018 0.336 0.329 0.765 0.471 CB 1.272 18 residues pruned to eliminate duplicates Z: 15 8.737 1.950 0.163 0.479 1.000 0.643 CB 1.051 15 residues pruned to eliminate duplicates Z: 12 9.327 2.197 0.216 0.438 0.909 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 12 5.667 2.036 0.322 0.338 0.636 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 8.554 2.250 0.398 0.427 0.778 0.556 CB 1.258 10 residues pruned to eliminate duplicates Z: 12 5.105 2.044 0.125 0.355 0.909 0.545 CB 0.862 12 residues pruned to eliminate duplicates Z: 15 9.355 1.930 0.548 0.465 0.929 0.571 CB 0.934 15 residues pruned to eliminate duplicates Z: 20 8.301 1.994 0.414 0.279 0.737 0.421 CB 1.176 20 residues pruned to eliminate duplicates Z: 22 11.800 1.897 0.548 0.347 0.857 0.429 CB 1.208 22 residues pruned to eliminate duplicates Z: 11 9.010 2.135 0.177 0.434 0.900 0.600 CB 1.348 11 residues pruned to eliminate duplicates Z: 25 14.737 1.956 0.592 0.410 0.875 0.417 CB 1.214 25 residues pruned to eliminate duplicates Z: 10 8.379 2.061 0.140 0.407 1.000 0.333 CB 1.311 10 residues pruned to eliminate duplicates Z: 23 13.249 1.957 0.401 0.396 0.909 0.409 CB 1.265 23 residues pruned to eliminate duplicates Z: 23 11.411 1.953 0.271 0.463 0.955 0.455 CB 1.067 23 residues pruned to eliminate duplicates Z: 25 13.733 2.002 0.374 0.450 0.958 0.458 CB 1.120 25 residues pruned to eliminate duplicates Z: 18 10.889 1.983 0.316 0.476 0.824 0.471 CB 1.259 15 residues pruned to eliminate duplicates Z: 15 15.756 1.956 0.516 0.615 1.000 0.714 CB 1.273 14 residues pruned to eliminate duplicates Z: 7 9.584 2.073 0.503 0.694 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 15 10.776 1.835 0.349 0.457 0.857 0.357 CB 1.419 15 residues pruned to eliminate duplicates Z: 22 12.369 1.979 0.476 0.438 0.762 0.571 CB 1.294 22 residues pruned to eliminate duplicates Z: 48 20.332 1.950 0.392 0.512 0.851 0.468 CB 1.269 48 residues pruned to eliminate duplicates Z: 30 15.306 1.991 0.314 0.501 0.931 0.414 CB 1.165 30 residues pruned to eliminate duplicates Z: 14 7.742 1.949 0.167 0.521 0.846 0.538 CB 1.093 14 residues pruned to eliminate duplicates Z: 10 6.960 1.685 0.552 0.404 0.889 0.556 O 1.104 8 residues pruned to eliminate duplicates Z: 11 19.742 1.889 0.794 0.818 1.000 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 46 14.323 1.882 0.407 0.317 0.844 0.533 CB 1.169 44 residues pruned to eliminate duplicates Z: 13 14.357 1.971 0.575 0.638 1.000 0.583 CB 1.174 13 residues pruned to eliminate duplicates Z: 15 10.636 1.799 0.588 0.318 0.857 0.286 CB 1.419 18 residues pruned to eliminate duplicates Z: 6 3.196 1.417 0.365 0.446 0.800 0.200 O 0.976 6 residues pruned to eliminate duplicates Z: 17 7.654 1.811 0.412 0.399 0.688 0.438 CB 1.211 17 residues pruned to eliminate duplicates Z: 11 4.048 1.679 0.092 0.395 0.700 0.400 N 1.115 19 residues pruned to eliminate duplicates Z: 16 8.539 1.757 0.575 0.424 0.733 0.400 CB 1.176 16 residues pruned to eliminate duplicates Z: 9 10.861 1.833 0.509 0.859 0.875 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 13 9.638 1.712 0.295 0.690 0.833 0.750 CB 1.266 13 residues pruned to eliminate duplicates Z: 18 8.431 1.730 0.420 0.412 0.882 0.471 CB 1.035 18 residues pruned to eliminate duplicates Z: 10 8.009 1.685 0.457 0.635 0.778 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 20 11.395 1.733 0.309 0.490 0.895 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 10 10.699 1.810 0.489 0.604 0.889 0.889 N 1.348 10 residues pruned to eliminate duplicates Z: 15 9.945 1.714 0.588 0.718 0.786 0.571 CB 1.021 15 residues pruned to eliminate duplicates Z: 15 10.792 1.824 0.418 0.557 0.857 0.571 CB 1.230 8 residues pruned to eliminate duplicates Z: 15 20.831 1.810 0.761 0.885 1.000 0.929 CB 1.261 15 residues pruned to eliminate duplicates Z: 17 18.423 1.884 0.873 0.687 0.938 0.750 CB 1.173 17 residues pruned to eliminate duplicates Z: 16 24.940 1.924 0.656 0.895 1.000 1.000 CB 1.449 15 residues pruned to eliminate duplicates Z: 15 26.205 2.034 0.946 0.910 1.000 0.857 CB 1.254 15 residues pruned to eliminate duplicates Z: 15 21.479 1.982 0.710 0.866 0.929 0.857 CB 1.335 15 residues pruned to eliminate duplicates Z: 16 23.133 1.969 0.823 0.733 1.000 0.867 CB 1.350 16 residues pruned to eliminate duplicates Z: 15 22.314 2.017 0.827 0.847 0.929 0.857 CB 1.294 15 residues pruned to eliminate duplicates Z: 15 17.930 2.001 0.749 0.723 0.929 0.857 CB 1.206 15 residues pruned to eliminate duplicates Z: 15 17.619 2.004 1.065 0.719 0.857 0.786 CB 1.089 15 residues pruned to eliminate duplicates Z: 15 21.008 2.007 0.919 0.721 0.929 0.643 CB 1.286 15 residues pruned to eliminate duplicates Z: 17 16.132 1.972 0.772 0.678 0.938 0.688 CB 1.046 17 residues pruned to eliminate duplicates Z: 22 21.954 1.987 0.870 0.678 1.000 0.667 CB 1.095 23 residues pruned to eliminate duplicates Z: 6 5.173 1.533 0.991 0.323 0.800 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 21 20.920 1.977 0.713 0.687 0.900 0.600 CB 1.294 21 residues pruned to eliminate duplicates Z: 6 2.696 1.331 0.054 0.413 1.000 0.000 O 0.941 Z: 11 6.038 1.493 0.378 0.666 0.900 0.400 CB 0.884 11 residues pruned to eliminate duplicates Z: 11 10.146 1.845 0.507 0.543 0.900 0.700 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 7.100 1.763 0.258 0.419 0.818 0.455 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 5.424 2.040 0.026 0.705 0.800 0.800 CB 1.203 6 residues pruned to eliminate duplicates Z: 13 7.268 1.723 0.297 0.501 0.833 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 6 8.991 2.120 0.143 0.693 1.000 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 9 10.056 1.918 0.440 0.458 0.875 0.500 CA 1.535 11 residues pruned to eliminate duplicates Z: 10 12.228 1.786 0.608 0.616 1.000 0.667 CB 1.272 9 residues pruned to eliminate duplicates Z: 9 10.802 1.929 0.645 0.428 0.875 0.500 CB 1.482 10 residues pruned to eliminate duplicates Z: 8 14.071 1.933 0.425 0.857 1.000 1.000 CB 1.422 11 residues pruned to eliminate duplicates Z: 7 11.060 1.897 0.306 0.833 1.000 1.000 CB 1.367 7 residues pruned to eliminate duplicates Z: 9 8.747 1.790 0.307 0.633 0.875 0.750 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 11.349 1.835 0.555 0.732 1.000 0.833 CB 1.318 8 residues pruned to eliminate duplicates Z: 9 12.450 1.853 0.423 0.825 1.000 0.875 CB 1.260 9 residues pruned to eliminate duplicates Z: 10 8.987 1.827 0.238 0.663 1.000 0.778 CB 1.139 10 residues pruned to eliminate duplicates 6 1.954 1.576 -0.081 0.212 0.800 0.200 N 1.061 ? Z: 7 7.262 1.849 0.144 0.699 1.000 0.500 CB 1.169 Z: 10 7.102 1.859 0.149 0.668 0.889 0.778 CB 1.068 11 residues pruned to eliminate duplicates Z: 6 5.880 1.876 0.321 0.752 1.000 0.800 CB 0.848 6 residues pruned to eliminate duplicates Z: 6 5.126 1.878 -0.071 0.805 1.000 1.000 CB 1.007 6 residues pruned to eliminate duplicates Z: 10 6.524 1.772 0.250 0.565 0.889 0.556 N 1.037 10 residues pruned to eliminate duplicates Z: 11 8.554 1.663 0.585 0.403 0.900 0.400 CB 1.263 11 residues pruned to eliminate duplicates Z: 13 7.638 1.691 0.724 0.478 0.750 0.583 CB 1.031 13 residues pruned to eliminate duplicates Z: 10 11.333 1.895 0.613 0.638 0.889 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 9 8.320 1.824 0.633 0.573 0.750 0.375 N 1.227 9 residues pruned to eliminate duplicates Z: 9 10.651 1.858 1.024 0.700 0.750 0.625 CB 1.113 9 residues pruned to eliminate duplicates Z: 16 12.224 1.767 0.899 0.500 0.867 0.467 CB 1.086 16 residues pruned to eliminate duplicates Z: 14 16.993 1.761 0.808 0.742 0.923 0.692 CB 1.291 12 residues pruned to eliminate duplicates Z: 12 18.127 1.823 1.070 0.826 1.000 0.727 CB 1.092 12 residues pruned to eliminate duplicates Z: 16 14.980 1.568 0.923 0.790 0.867 0.600 CB 1.148 15 residues pruned to eliminate duplicates Z: 16 14.490 1.702 0.599 0.831 1.000 0.733 CB 1.033 16 residues pruned to eliminate duplicates Z: 13 14.201 1.751 0.827 0.834 0.833 0.833 CB 1.153 14 residues pruned to eliminate duplicates Z: 7 6.148 1.729 0.218 0.737 1.000 1.000 CB 0.963 7 residues pruned to eliminate duplicates Z: 13 9.306 1.916 0.305 0.379 0.917 0.667 CB 1.334 13 residues pruned to eliminate duplicates Z: 12 9.460 1.985 0.241 0.420 1.000 0.545 CB 1.259 12 residues pruned to eliminate duplicates Z: 14 10.089 1.874 0.450 0.372 0.923 0.462 CB 1.280 14 residues pruned to eliminate duplicates Z: 18 19.924 1.919 0.284 0.853 1.000 0.765 O 1.449 18 residues pruned to eliminate duplicates Z: 11 12.634 1.921 0.419 0.701 1.000 0.700 N 1.220 11 residues pruned to eliminate duplicates Z: 13 13.675 1.938 0.220 0.830 0.917 0.833 CB 1.370 13 residues pruned to eliminate duplicates Z: 19 17.729 1.922 0.490 0.753 0.944 0.556 CB 1.233 19 residues pruned to eliminate duplicates Z: 13 12.392 1.973 0.426 0.810 0.917 0.583 CB 1.059 13 residues pruned to eliminate duplicates Z: 17 14.642 2.000 0.622 0.803 0.812 0.562 CB 1.065 17 residues pruned to eliminate duplicates Z: 11 8.251 1.906 0.830 0.609 0.700 0.200 CB 0.964 11 residues pruned to eliminate duplicates Z: 15 9.703 1.720 0.897 0.441 0.714 0.214 CB 1.183 15 residues pruned to eliminate duplicates Z: 17 17.243 1.929 0.605 0.763 0.938 0.500 CB 1.175 17 residues pruned to eliminate duplicates Z: 18 21.038 1.990 0.687 0.812 0.882 0.588 CB 1.313 18 residues pruned to eliminate duplicates Z: 13 19.578 1.961 0.891 0.840 0.917 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 20 19.424 1.916 0.677 0.735 0.895 0.684 CB 1.256 20 residues pruned to eliminate duplicates Z: 19 23.022 1.983 0.809 0.789 0.889 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 27 22.803 1.863 0.664 0.721 0.923 0.615 CB 1.280 26 residues pruned to eliminate duplicates Z: 20 23.057 1.824 0.736 0.807 1.000 0.579 CB 1.278 20 residues pruned to eliminate duplicates Z: 28 20.289 1.825 0.598 0.645 0.889 0.444 CB 1.316 28 residues pruned to eliminate duplicates Z: 43 18.303 1.798 0.597 0.488 0.881 0.500 CB 1.130 50 residues pruned to eliminate duplicates Z: 12 9.574 1.918 0.218 0.776 0.909 0.727 CB 1.066 12 residues pruned to eliminate duplicates Z: 21 5.850 1.713 0.501 0.291 0.650 0.300 CB 0.990 21 residues pruned to eliminate duplicates Z: 9 6.987 1.939 0.333 0.563 0.750 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 11 9.435 1.874 0.238 0.495 1.000 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 11 10.609 1.808 0.433 0.857 1.000 0.800 CB 0.955 11 residues pruned to eliminate duplicates Z: 12 8.489 1.932 0.247 0.637 0.818 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 13 11.195 1.961 0.268 0.664 1.000 0.583 CB 1.116 13 residues pruned to eliminate duplicates Z: 16 9.215 1.864 0.298 0.524 0.800 0.533 CB 1.200 16 residues pruned to eliminate duplicates Z: 14 7.341 1.808 0.283 0.569 0.846 0.538 CB 0.971 14 residues pruned to eliminate duplicates Z: 19 6.981 1.675 0.301 0.298 0.889 0.333 CB 1.064 19 residues pruned to eliminate duplicates Z: 16 11.040 1.777 0.559 0.439 0.867 0.467 N 1.264 16 residues pruned to eliminate duplicates Z: 6 3.108 1.432 0.793 0.308 0.600 0.600 O 1.117 6 residues pruned to eliminate duplicates Z: 25 11.539 1.737 0.476 0.426 0.833 0.375 CB 1.190 25 residues pruned to eliminate duplicates Z: 25 14.057 1.725 0.453 0.576 0.958 0.625 CB 1.110 23 residues pruned to eliminate duplicates Z: 6 3.665 1.527 0.372 0.348 0.800 0.800 CA 1.153 6 residues pruned to eliminate duplicates Z: 18 11.377 1.811 0.595 0.364 0.882 0.412 CB 1.253 18 residues pruned to eliminate duplicates Z: 19 10.426 1.826 0.602 0.362 0.778 0.444 CB 1.254 19 residues pruned to eliminate duplicates Z: 21 11.801 1.863 0.645 0.440 0.800 0.350 CB 1.145 21 residues pruned to eliminate duplicates Z: 10 16.264 1.964 0.620 0.773 0.889 0.778 CB 1.506 10 residues pruned to eliminate duplicates Z: 12 13.542 1.816 0.748 0.528 0.818 0.727 CB 1.530 10 residues pruned to eliminate duplicates Z: 7 20.324 2.161 0.600 0.864 1.000 1.000 CB 1.759 7 residues pruned to eliminate duplicates Z: 10 17.301 1.808 0.969 0.657 1.000 0.444 CB 1.400 10 residues pruned to eliminate duplicates Z: 10 13.623 1.848 0.834 0.575 0.889 0.556 CB 1.402 12 residues pruned to eliminate duplicates Z: 11 16.118 1.804 0.612 0.906 1.000 0.800 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 20.577 2.039 0.691 0.858 1.000 0.500 CB 1.553 11 residues pruned to eliminate duplicates 379 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 18 D: 10 E: 16 F: 6 G: 10 H: 16 I: 13 J: 20 K: 50 L: 21 M: 23 N: 9 O: 17 P: 10 Q: 55 R: 25 S: 9 T: 29 CC for partial structure against native data = 25.19 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.589, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.692 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.800, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.809, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.809, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.810, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.809, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.807, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.805, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2873 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 21.309 2.076 0.455 0.926 1.000 0.909 CB 1.491 B: 17 19.106 1.938 0.416 0.857 1.000 0.812 CB 1.283 C: 7 6.918 2.026 0.373 0.794 1.000 0.667 CB 0.785 D: 10 13.074 1.710 0.592 0.892 1.000 0.889 CB 1.150 E: 12 16.097 1.936 0.430 0.809 1.000 0.909 CB 1.339 F: 11 6.940 1.919 0.289 0.391 0.900 0.500 CB 1.106 G: 10 12.012 2.060 0.482 0.866 1.000 0.778 CB 0.960 10 residues pruned to eliminate duplicates H: 16 8.576 1.902 0.358 0.437 0.733 0.333 CB 1.247 5 residues pruned to eliminate duplicates I: 8 9.429 1.494 0.458 0.851 1.000 0.857 N 1.211 J: 11 12.319 2.127 0.243 0.501 1.000 0.600 CB 1.472 K: 17 23.981 1.886 0.720 0.871 1.000 0.750 N 1.348 17 residues pruned to eliminate duplicates L: 13 17.388 1.953 0.622 0.896 0.917 0.667 CB 1.238 13 residues pruned to eliminate duplicates M: 12 19.569 2.029 0.823 0.932 1.000 0.909 CB 1.114 12 residues pruned to eliminate duplicates N: 7 4.498 2.025 0.112 0.392 0.833 0.667 CB 1.097 O: 14 11.049 1.775 0.325 0.709 0.769 0.538 CB 1.401 P: 11 12.278 1.710 0.524 0.830 0.900 0.700 CB 1.244 Q: 9 15.089 1.761 0.717 0.892 1.000 0.875 N 1.267 R: 13 8.688 1.841 0.308 0.438 0.917 0.500 CB 1.211 12 residues pruned to eliminate duplicates S: 26 11.082 1.789 0.504 0.429 0.800 0.400 CB 1.108 20 residues pruned to eliminate duplicates T: 12 17.169 1.931 0.419 0.895 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates U: 7 5.931 1.964 0.582 0.896 1.000 0.833 CB 0.558 7 residues pruned to eliminate duplicates V: 15 10.037 1.726 0.594 0.460 0.929 0.357 CB 1.094 W: 8 6.096 1.907 0.569 0.344 0.714 0.429 N 1.278 8 residues pruned to eliminate duplicates X: 9 11.521 1.736 0.840 0.851 0.875 0.750 CB 1.079 9 residues pruned to eliminate duplicates Y: 7 7.107 1.986 0.825 0.621 0.833 0.667 CB 0.857 Z: 14 12.435 1.755 0.377 0.789 0.846 0.692 CB 1.308 14 residues pruned to eliminate duplicates Z: 6 5.581 1.963 0.713 0.299 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 14 16.331 1.884 0.379 0.839 0.923 0.692 CB 1.411 Z: 11 7.926 1.941 0.500 0.445 0.900 0.600 CB 1.013 10 residues pruned to eliminate duplicates Z: 15 15.770 1.757 0.747 0.884 0.857 0.643 CB 1.158 14 residues pruned to eliminate duplicates Z: 12 9.136 1.860 0.231 0.721 0.727 0.455 CB 1.354 Z: 8 7.315 1.897 0.133 0.873 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 5.837 1.753 0.091 0.863 0.800 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 8 2.156 1.501 0.246 0.208 0.571 0.429 O 1.077 Z: 15 16.775 1.973 0.222 0.926 1.000 1.000 CB 1.304 14 residues pruned to eliminate duplicates Z: 17 23.417 1.963 0.766 0.832 0.938 0.812 CB 1.353 17 residues pruned to eliminate duplicates Z: 7 5.580 1.979 0.122 0.867 1.000 1.000 CB 0.750 Z: 10 15.267 1.875 0.559 0.862 1.000 0.667 N 1.278 9 residues pruned to eliminate duplicates Z: 12 6.791 1.882 0.356 0.363 0.909 0.636 CB 1.023 12 residues pruned to eliminate duplicates Z: 14 18.123 1.732 0.616 0.906 1.000 0.923 CB 1.277 14 residues pruned to eliminate duplicates Z: 13 12.478 1.678 0.279 0.845 1.000 0.750 O 1.247 13 residues pruned to eliminate duplicates Z: 11 12.457 1.958 0.396 0.832 0.900 0.700 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 9.608 1.769 0.645 0.887 1.000 0.500 CB 0.842 Z: 12 8.608 1.807 0.340 0.488 0.909 0.273 N 1.194 Z: 11 11.956 1.962 0.180 0.905 1.000 1.000 CB 1.162 Z: 6 7.522 1.853 0.576 0.617 1.000 0.800 CB 1.031 Z: 7 5.671 1.419 0.593 0.708 0.833 0.667 N 1.017 Z: 6 5.950 1.900 0.039 0.827 1.000 1.000 CB 1.016 6 residues pruned to eliminate duplicates Z: 9 11.653 1.679 0.870 0.811 0.875 0.750 CB 1.144 Z: 11 10.345 1.881 0.374 0.907 1.000 0.600 CB 0.900 Z: 10 10.333 1.711 0.597 0.868 0.889 0.778 CB 1.037 Z: 14 8.823 1.862 0.442 0.676 0.846 0.538 CB 0.915 10 residues pruned to eliminate duplicates Z: 6 3.903 1.845 0.342 0.855 1.000 1.000 CB 0.520 Z: 7 2.573 1.766 0.474 0.861 1.000 0.667 CB 0.297 Z: 11 8.242 1.965 -0.051 0.706 0.800 0.800 N 1.449 11 residues pruned to eliminate duplicates Z: 15 15.305 1.792 0.500 0.907 1.000 0.643 CB 1.081 9 residues pruned to eliminate duplicates Z: 12 6.025 1.725 0.184 0.470 0.818 0.545 CB 1.120 8 residues pruned to eliminate duplicates Z: 12 12.874 1.854 0.396 0.867 1.000 0.818 CB 1.098 Z: 12 13.403 1.631 0.822 0.816 0.909 0.545 CB 1.137 11 residues pruned to eliminate duplicates Z: 13 14.445 1.827 0.705 0.892 1.000 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 15 18.453 1.900 0.562 0.860 0.929 0.786 CB 1.317 15 residues pruned to eliminate duplicates Z: 11 17.697 1.931 0.621 0.922 1.000 0.900 CB 1.257 Z: 11 15.119 1.905 0.716 0.758 1.000 0.800 CB 1.163 13 residues pruned to eliminate duplicates Z: 13 15.638 1.730 0.624 0.877 0.917 0.833 CB 1.272 13 residues pruned to eliminate duplicates Z: 31 16.342 1.854 0.391 0.529 0.967 0.533 CB 1.162 32 residues pruned to eliminate duplicates Z: 12 12.821 1.688 0.454 0.874 0.909 0.909 CB 1.260 11 residues pruned to eliminate duplicates Z: 22 12.229 1.937 0.433 0.552 0.810 0.476 CB 1.129 22 residues pruned to eliminate duplicates Z: 7 5.365 1.768 0.238 0.847 1.000 0.833 CB 0.743 6 residues pruned to eliminate duplicates Z: 9 9.131 1.850 0.107 0.761 1.000 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 14 18.609 1.916 0.485 0.910 1.000 0.769 CB 1.287 15 residues pruned to eliminate duplicates Z: 12 14.489 1.959 0.311 0.884 1.000 0.909 CB 1.228 12 residues pruned to eliminate duplicates Z: 7 9.014 1.719 0.672 0.825 1.000 1.000 CB 0.966 7 residues pruned to eliminate duplicates Z: 7 5.079 1.381 0.787 0.337 1.000 0.500 O 1.004 Z: 14 5.643 1.657 0.051 0.387 0.846 0.154 CB 1.198 Z: 13 21.026 1.949 0.565 0.866 1.000 0.667 CB 1.456 17 residues pruned to eliminate duplicates Z: 8 10.085 1.672 0.447 0.852 1.000 0.571 CB 1.165 9 residues pruned to eliminate duplicates Z: 7 5.324 1.686 0.116 0.837 0.833 0.833 CB 1.036 7 residues pruned to eliminate duplicates Z: 12 12.338 1.899 0.595 0.788 0.909 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 13 20.415 1.868 0.606 0.841 1.000 0.917 O 1.465 14 residues pruned to eliminate duplicates Z: 15 19.259 1.874 0.582 0.879 1.000 0.857 CB 1.259 15 residues pruned to eliminate duplicates Z: 14 4.616 1.683 0.194 0.347 0.923 0.538 CB 0.815 Z: 11 15.743 1.777 0.560 0.924 1.000 0.600 O 1.261 11 residues pruned to eliminate duplicates Z: 11 10.325 1.921 0.349 0.504 1.000 0.500 N 1.255 12 residues pruned to eliminate duplicates Z: 8 9.420 1.521 0.534 0.818 1.000 0.714 O 1.158 7 residues pruned to eliminate duplicates Z: 8 2.831 1.709 0.648 0.209 0.571 0.286 CB 0.938 7 1.989 1.427 0.861 0.329 0.833 0.667 CB 0.443 ? Z: 8 7.643 1.662 0.353 0.816 0.857 0.571 CB 1.139 8 residues pruned to eliminate duplicates Z: 7 5.767 1.563 0.835 0.418 0.833 0.667 CB 1.073 Z: 9 7.392 1.757 0.436 0.593 0.875 0.500 CB 1.083 8 residues pruned to eliminate duplicates Z: 9 7.802 1.625 0.124 0.547 1.000 0.500 CB 1.443 9 residues pruned to eliminate duplicates Z: 10 8.078 2.034 0.258 0.476 1.000 0.556 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 4.719 2.010 0.582 0.850 0.800 0.600 CB 0.615 6 residues pruned to eliminate duplicates Z: 12 9.344 1.760 0.453 0.833 0.818 0.636 CB 1.010 11 residues pruned to eliminate duplicates Z: 11 13.554 1.719 0.308 0.892 1.000 0.900 N 1.369 11 residues pruned to eliminate duplicates Z: 9 3.455 1.662 0.307 0.362 0.625 0.250 CB 1.044 Z: 12 2.894 1.662 0.029 0.230 0.909 0.364 CB 0.769 Z: 10 4.066 1.707 0.340 0.588 0.778 0.667 CB 0.700 Z: 9 7.859 1.775 0.480 0.391 1.000 0.375 CB 1.188 Z: 8 7.024 1.778 0.797 0.866 1.000 1.000 CB 0.608 8 residues pruned to eliminate duplicates Z: 8 4.626 2.022 0.469 0.588 0.857 0.714 CB 0.631 Z: 30 12.137 1.887 0.664 0.340 0.690 0.448 CB 1.239 37 residues pruned to eliminate duplicates Z: 17 10.680 1.755 0.543 0.501 0.938 0.625 CB 1.051 Z: 12 19.573 2.050 0.657 0.708 0.909 0.818 CB 1.582 10 residues pruned to eliminate duplicates Z: 7 3.795 1.538 0.141 0.472 0.833 0.667 CB 1.089 Z: 10 8.892 1.666 0.443 0.639 0.889 0.778 CB 1.217 Z: 8 4.465 1.371 0.142 0.420 1.000 0.571 O 1.172 7 residues pruned to eliminate duplicates Z: 20 8.357 1.791 0.527 0.335 0.684 0.421 N 1.227 18 residues pruned to eliminate duplicates Z: 14 3.278 1.554 0.218 0.423 0.923 0.692 CB 0.564 9 residues pruned to eliminate duplicates Z: 8 3.429 1.641 0.451 0.854 1.000 0.714 CB 0.402 Z: 7 4.149 1.802 0.148 0.638 1.000 0.500 CB 0.719 5 residues pruned to eliminate duplicates Z: 10 13.180 1.884 0.596 0.884 1.000 0.778 N 1.056 10 residues pruned to eliminate duplicates Z: 7 13.215 1.973 0.753 0.866 1.000 0.500 N 1.142 7 residues pruned to eliminate duplicates Z: 17 24.978 1.883 0.817 0.891 1.000 0.500 CB 1.312 17 residues pruned to eliminate duplicates Z: 15 23.536 1.932 0.908 0.836 0.857 0.571 CB 1.490 15 residues pruned to eliminate duplicates Z: 19 9.036 1.751 0.519 0.412 0.778 0.222 N 1.129 10 residues pruned to eliminate duplicates Z: 14 7.483 1.459 0.391 0.789 0.846 0.538 CB 0.937 14 residues pruned to eliminate duplicates Z: 13 17.426 1.921 0.550 0.858 0.917 0.750 CB 1.358 13 residues pruned to eliminate duplicates Z: 23 15.377 1.804 0.469 0.661 0.864 0.636 N 1.233 23 residues pruned to eliminate duplicates Z: 6 3.001 1.758 0.197 0.285 0.600 0.400 CB 1.354 Z: 11 7.814 1.679 0.053 0.776 1.000 0.600 CB 1.096 Z: 12 17.438 1.952 0.384 0.875 1.000 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 16.152 1.730 0.539 0.911 1.000 1.000 CB 1.360 6 residues pruned to eliminate duplicates Z: 13 16.358 1.703 0.837 0.837 1.000 0.500 CB 1.129 12 residues pruned to eliminate duplicates 6 1.565 1.182 0.692 0.215 0.800 0.400 N 0.612 ? Z: 6 5.787 1.683 0.605 0.564 0.800 0.800 CB 1.126 Z: 10 14.439 1.987 0.674 0.777 0.889 0.667 CB 1.275 11 residues pruned to eliminate duplicates Z: 6 5.268 1.822 0.045 0.774 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 7 7.087 1.559 0.696 0.867 1.000 1.000 CB 0.801 Z: 14 7.913 1.573 0.384 0.392 0.923 0.538 CB 1.224 5 residues pruned to eliminate duplicates Z: 8 5.140 1.715 -0.012 0.498 1.000 0.571 N 1.148 8 residues pruned to eliminate duplicates Z: 7 7.612 1.664 0.392 0.625 1.000 0.500 N 1.192 6 residues pruned to eliminate duplicates Z: 9 4.503 1.944 0.275 0.589 0.750 0.375 CB 0.787 Z: 11 16.581 2.014 0.656 0.805 0.900 0.700 CB 1.338 11 residues pruned to eliminate duplicates Z: 8 2.773 1.559 0.050 0.482 0.857 0.571 CB 0.761 Z: 16 23.566 1.906 0.877 0.915 0.800 0.600 CB 1.502 16 residues pruned to eliminate duplicates Z: 14 21.666 1.890 0.769 0.880 1.000 0.692 CB 1.302 11 residues pruned to eliminate duplicates Z: 6 3.257 1.437 0.951 0.427 1.000 0.400 CB 0.560 Z: 31 15.255 1.866 0.494 0.443 0.833 0.533 CB 1.272 31 residues pruned to eliminate duplicates Z: 27 10.626 1.795 0.319 0.469 0.731 0.385 CB 1.243 27 residues pruned to eliminate duplicates Z: 6 2.936 1.672 -0.010 0.326 0.800 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 8 8.045 1.699 0.289 0.757 0.857 0.571 CB 1.289 Z: 15 10.373 1.954 0.401 0.428 0.857 0.643 CB 1.273 15 residues pruned to eliminate duplicates Z: 13 5.529 1.559 0.497 0.282 0.667 0.500 N 1.311 13 residues pruned to eliminate duplicates Z: 8 10.040 1.840 0.465 0.897 1.000 1.000 CB 1.008 8 residues pruned to eliminate duplicates Z: 9 4.795 1.482 0.572 0.402 0.750 0.375 CB 1.076 Z: 7 6.897 1.473 0.762 0.851 0.833 0.833 N 0.963 6 residues pruned to eliminate duplicates Z: 7 9.136 1.861 1.002 0.613 1.000 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 10 3.181 1.468 0.465 0.259 0.556 0.222 N 1.169 Z: 8 5.169 1.602 0.454 0.346 0.714 0.429 N 1.389 8 residues pruned to eliminate duplicates Z: 11 7.329 1.752 0.398 0.393 0.800 0.400 CB 1.324 Z: 9 5.011 1.420 0.755 0.489 0.625 0.375 CB 1.151 Z: 13 7.058 1.635 0.676 0.362 0.917 0.583 CB 0.942 13 residues pruned to eliminate duplicates Z: 6 6.911 1.649 0.633 0.837 1.000 1.000 CB 0.858 6 residues pruned to eliminate duplicates Z: 11 9.993 1.606 0.602 0.530 0.900 0.600 N 1.325 10 residues pruned to eliminate duplicates Z: 6 8.292 1.738 1.033 0.498 0.800 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 10 6.440 1.717 0.388 0.581 0.778 0.444 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 2.866 1.757 0.366 0.214 0.714 0.429 CB 0.884 Z: 8 2.781 1.369 0.601 0.210 0.714 0.286 C 0.946 Z: 21 15.827 1.838 0.566 0.545 0.900 0.500 CB 1.307 21 residues pruned to eliminate duplicates Z: 19 9.253 1.730 0.440 0.455 0.778 0.500 CB 1.179 19 residues pruned to eliminate duplicates Z: 6 3.180 1.322 0.697 0.297 0.800 0.600 N 0.995 Z: 7 2.862 1.588 0.153 0.337 1.000 0.500 CB 0.762 Z: 8 2.712 1.475 0.440 0.204 0.857 0.571 CB 0.800 Z: 10 4.158 1.483 0.579 0.316 0.778 0.222 CB 0.933 Z: 10 5.170 1.568 0.419 0.322 0.889 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 9 7.342 1.828 0.413 0.784 1.000 0.750 CB 0.783 7 residues pruned to eliminate duplicates Z: 9 8.703 1.794 0.819 0.617 0.750 0.375 N 1.126 9 residues pruned to eliminate duplicates Z: 7 3.861 1.532 0.318 0.549 0.833 0.667 CB 0.893 Z: 7 2.827 1.387 0.195 0.530 0.667 0.333 N 1.014 Z: 6 3.323 0.973 1.301 0.727 1.000 0.800 O 0.541 Z: 7 3.958 1.660 0.422 0.804 0.833 0.667 CB 0.630 7 residues pruned to eliminate duplicates Z: 13 13.939 1.882 0.391 0.838 1.000 0.833 CB 1.148 13 residues pruned to eliminate duplicates Z: 21 8.611 1.701 0.432 0.417 0.750 0.450 CB 1.150 42 residues pruned to eliminate duplicates Z: 14 8.810 1.702 0.329 0.537 0.769 0.615 N 1.355 14 residues pruned to eliminate duplicates Z: 9 5.732 1.641 0.168 0.621 0.875 0.625 N 1.078 9 residues pruned to eliminate duplicates Z: 11 10.170 1.709 0.506 0.739 1.000 0.700 CB 1.008 11 residues pruned to eliminate duplicates Z: 6 3.811 1.496 0.267 0.380 1.000 0.800 N 1.022 Z: 6 7.387 1.257 1.029 0.838 1.000 0.600 CA 0.967 Z: 6 3.964 1.522 0.196 0.880 1.000 0.800 CB 0.706 Z: 8 3.686 1.660 0.340 0.403 0.714 0.571 CB 0.971 8 residues pruned to eliminate duplicates Z: 14 6.589 1.686 0.628 0.389 0.692 0.615 CB 1.081 14 residues pruned to eliminate duplicates Z: 11 7.640 1.762 0.407 0.281 1.000 0.700 CB 1.248 11 residues pruned to eliminate duplicates Z: 13 15.631 1.828 0.971 0.885 0.917 0.750 CB 0.987 13 residues pruned to eliminate duplicates Z: 17 6.291 1.661 0.562 0.183 0.688 0.500 O 1.291 Z: 7 5.745 1.576 0.563 0.825 0.833 0.500 CB 0.862 Z: 11 6.731 1.884 0.644 0.349 0.600 0.300 CB 1.349 11 residues pruned to eliminate duplicates Z: 9 4.111 1.512 0.492 0.226 0.875 0.375 CB 1.014 9 residues pruned to eliminate duplicates Z: 9 11.922 1.679 0.635 0.749 1.000 0.750 CB 1.229 10 residues pruned to eliminate duplicates Z: 6 2.307 1.170 0.447 0.310 0.800 0.600 CA 0.941 Z: 13 5.253 1.413 0.707 0.257 0.833 0.333 CB 0.996 7 1.279 1.536 0.004 0.760 1.000 1.000 CB 0.269 ? Z: 19 18.365 1.823 0.418 0.858 0.944 0.944 CB 1.305 19 residues pruned to eliminate duplicates Z: 27 10.996 1.796 0.558 0.418 0.846 0.577 CB 0.992 22 residues pruned to eliminate duplicates Z: 6 2.146 1.400 0.540 0.412 0.600 0.400 CB 0.814 7 1.943 1.575 0.103 0.286 0.500 0.500 O 1.162 ? Z: 7 2.545 1.360 0.446 0.244 0.667 0.333 CB 1.065 Z: 6 3.140 1.754 -0.190 0.452 1.000 0.400 N 1.038 Z: 12 4.937 1.560 0.476 0.330 0.727 0.364 CB 1.071 Using tripeptides from previous cycle as seeds Z: 12 13.364 1.872 0.485 0.865 0.909 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 11 9.295 1.835 0.470 0.578 0.800 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 7 8.582 1.895 0.333 0.558 1.000 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 16 16.974 1.856 0.537 0.812 0.933 0.800 N 1.254 15 residues pruned to eliminate duplicates Z: 14 15.940 1.902 0.451 0.898 0.923 0.769 CB 1.241 15 residues pruned to eliminate duplicates Z: 15 18.125 1.858 0.546 0.902 1.000 0.786 CB 1.203 15 residues pruned to eliminate duplicates Z: 10 12.166 1.838 0.531 0.863 0.889 0.778 N 1.189 10 residues pruned to eliminate duplicates Z: 11 10.222 1.737 0.662 0.497 0.900 0.600 N 1.247 11 residues pruned to eliminate duplicates Z: 19 11.389 1.755 0.356 0.489 1.000 0.444 CB 1.139 19 residues pruned to eliminate duplicates Z: 13 12.258 1.907 0.337 0.730 0.917 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 12 12.070 1.798 0.277 0.766 0.909 0.727 CB 1.377 10 residues pruned to eliminate duplicates Z: 10 13.261 1.765 0.723 0.806 1.000 0.667 CB 1.113 10 residues pruned to eliminate duplicates Z: 15 18.198 1.818 0.674 0.908 1.000 0.500 CB 1.135 15 residues pruned to eliminate duplicates Z: 11 8.984 1.960 -0.019 0.522 1.000 0.400 CB 1.444 11 residues pruned to eliminate duplicates Z: 15 13.586 1.939 0.236 0.536 1.000 0.571 CB 1.463 10 residues pruned to eliminate duplicates Z: 12 9.329 1.816 0.247 0.657 0.818 0.818 CB 1.312 12 residues pruned to eliminate duplicates Z: 16 10.790 1.794 0.321 0.485 0.867 0.733 N 1.377 16 residues pruned to eliminate duplicates Z: 17 13.570 1.888 0.211 0.689 0.938 0.500 N 1.331 17 residues pruned to eliminate duplicates Z: 12 9.246 2.001 0.150 0.560 0.727 0.545 CB 1.572 12 residues pruned to eliminate duplicates Z: 13 14.371 1.978 0.302 0.655 1.000 0.667 N 1.395 13 residues pruned to eliminate duplicates Z: 15 10.926 1.876 0.183 0.574 0.929 0.571 N 1.320 15 residues pruned to eliminate duplicates Z: 18 12.635 1.795 0.436 0.534 0.824 0.529 CB 1.396 18 residues pruned to eliminate duplicates Z: 18 12.786 1.853 0.128 0.592 0.941 0.529 N 1.444 17 residues pruned to eliminate duplicates Z: 12 12.281 1.883 0.047 0.824 0.909 0.727 CB 1.560 12 residues pruned to eliminate duplicates Z: 19 10.040 1.872 0.035 0.545 0.833 0.444 CB 1.403 19 residues pruned to eliminate duplicates Z: 20 14.715 1.689 0.509 0.562 0.947 0.526 CB 1.317 21 residues pruned to eliminate duplicates Z: 14 12.784 1.692 0.501 0.887 0.923 0.692 CB 1.090 14 residues pruned to eliminate duplicates Z: 17 16.279 1.854 0.354 0.715 0.938 0.625 CB 1.423 17 residues pruned to eliminate duplicates Z: 8 5.706 1.695 0.507 0.635 0.714 0.429 CB 1.042 8 residues pruned to eliminate duplicates Z: 8 7.978 1.806 0.424 0.626 0.857 0.571 CB 1.215 8 residues pruned to eliminate duplicates Z: 7 9.953 1.752 0.624 0.858 1.000 0.667 CB 1.052 7 residues pruned to eliminate duplicates Z: 13 10.279 1.596 0.447 0.821 0.917 0.583 CB 1.061 10 residues pruned to eliminate duplicates Z: 7 13.927 1.729 0.967 0.852 1.000 0.833 CB 1.236 7 residues pruned to eliminate duplicates Z: 15 6.259 1.674 0.460 0.388 0.714 0.286 CB 1.079 15 residues pruned to eliminate duplicates Z: 8 7.605 1.737 0.263 0.645 0.857 0.571 N 1.335 8 residues pruned to eliminate duplicates Z: 12 7.131 1.519 0.802 0.682 0.818 0.364 CB 0.812 12 residues pruned to eliminate duplicates Z: 12 21.986 1.988 0.621 0.804 1.000 0.818 CB 1.578 12 residues pruned to eliminate duplicates Z: 12 16.737 1.845 0.728 0.787 0.909 0.727 N 1.353 12 residues pruned to eliminate duplicates Z: 10 17.229 1.900 0.807 0.729 0.889 0.556 N 1.532 10 residues pruned to eliminate duplicates Z: 9 18.849 1.984 0.835 0.842 1.000 0.375 N 1.364 9 residues pruned to eliminate duplicates Z: 11 14.744 1.807 0.916 0.723 1.000 0.800 CB 1.101 11 residues pruned to eliminate duplicates Z: 19 11.823 1.691 0.625 0.505 0.889 0.611 CB 1.135 19 residues pruned to eliminate duplicates Z: 15 16.844 1.824 0.746 0.769 0.929 0.429 CB 1.200 14 residues pruned to eliminate duplicates Z: 12 12.901 1.877 0.749 0.851 0.909 0.636 CB 0.965 12 residues pruned to eliminate duplicates Z: 13 14.811 1.891 0.671 0.652 0.917 0.583 CB 1.281 13 residues pruned to eliminate duplicates Z: 13 17.508 1.841 0.857 0.791 0.917 0.500 CB 1.250 13 residues pruned to eliminate duplicates Z: 15 21.799 1.887 0.697 0.893 1.000 0.571 N 1.306 15 residues pruned to eliminate duplicates Z: 17 17.176 1.713 0.919 0.790 0.875 0.500 N 1.157 17 residues pruned to eliminate duplicates Z: 15 23.269 1.865 0.804 0.898 1.000 0.714 N 1.322 15 residues pruned to eliminate duplicates Z: 16 15.389 1.743 0.599 0.778 0.867 0.467 N 1.286 15 residues pruned to eliminate duplicates Z: 8 7.522 1.542 0.641 0.479 1.000 0.571 N 1.148 Z: 7 9.194 1.664 0.681 0.550 1.000 0.833 O 1.278 7 residues pruned to eliminate duplicates Z: 7 6.301 1.406 0.405 0.724 1.000 0.667 N 1.064 7 residues pruned to eliminate duplicates Z: 9 7.338 1.589 0.626 0.385 1.000 0.375 N 1.134 7 residues pruned to eliminate duplicates Z: 6 5.827 1.446 0.907 0.346 1.000 0.800 CA 1.117 6 residues pruned to eliminate duplicates Z: 11 9.351 1.886 0.521 0.540 0.800 0.800 CB 1.239 17 residues pruned to eliminate duplicates Z: 6 11.076 1.816 0.677 0.492 1.000 0.800 N 1.640 6 residues pruned to eliminate duplicates Z: 8 9.372 1.957 0.572 0.569 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 2.098 1.568 0.328 0.259 0.800 0.400 CB 0.742 Z: 6 2.820 1.674 0.873 0.588 0.400 0.000 CB 0.924 Z: 13 13.923 1.814 0.586 0.709 0.917 0.667 CB 1.260 19 residues pruned to eliminate duplicates Z: 11 11.906 1.963 0.510 0.745 0.900 0.700 CB 1.134 11 residues pruned to eliminate duplicates Z: 14 11.272 1.818 0.609 0.393 0.846 0.615 N 1.414 14 residues pruned to eliminate duplicates Z: 10 8.668 1.880 0.309 0.695 0.889 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 11.704 1.857 0.890 0.718 1.000 0.800 CB 0.866 11 residues pruned to eliminate duplicates Z: 15 11.902 1.836 0.821 0.573 0.786 0.500 CB 1.128 15 residues pruned to eliminate duplicates Z: 8 11.792 1.921 0.819 0.744 0.857 0.571 CB 1.196 8 residues pruned to eliminate duplicates Z: 15 8.894 1.813 0.448 0.605 0.857 0.286 CB 0.956 15 residues pruned to eliminate duplicates Z: 12 14.144 1.820 0.866 0.641 0.909 0.455 CB 1.211 12 residues pruned to eliminate duplicates Z: 14 16.384 1.821 0.997 0.611 0.846 0.692 CB 1.329 14 residues pruned to eliminate duplicates Z: 9 9.792 1.501 0.557 0.726 1.000 0.750 CB 1.208 9 residues pruned to eliminate duplicates Z: 8 14.058 1.744 0.819 0.793 1.000 0.714 N 1.296 8 residues pruned to eliminate duplicates Z: 9 10.429 1.599 0.710 0.643 1.000 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 11 9.224 1.657 0.745 0.665 0.800 0.700 CB 1.082 11 residues pruned to eliminate duplicates Z: 7 12.248 1.749 0.909 0.611 1.000 0.167 CB 1.348 7 residues pruned to eliminate duplicates Z: 21 10.226 1.754 0.625 0.444 0.750 0.450 CB 1.134 21 residues pruned to eliminate duplicates Z: 12 13.060 1.591 1.066 0.610 0.909 0.636 N 1.187 12 residues pruned to eliminate duplicates Z: 13 10.630 1.594 0.710 0.607 0.833 0.500 CB 1.220 13 residues pruned to eliminate duplicates Z: 9 4.686 1.429 0.629 0.305 0.875 0.375 CB 1.010 9 residues pruned to eliminate duplicates Z: 6 9.342 1.645 1.069 0.775 0.800 0.600 CB 1.203 5 residues pruned to eliminate duplicates Z: 6 9.040 1.634 1.023 0.749 0.800 0.600 N 1.224 6 residues pruned to eliminate duplicates Z: 12 12.169 2.077 0.155 0.609 1.000 0.909 CB 1.379 19 residues pruned to eliminate duplicates Z: 7 5.647 1.828 0.247 0.550 1.000 0.833 CB 0.964 6 residues pruned to eliminate duplicates Z: 7 6.373 1.678 0.286 0.558 1.000 0.833 N 1.140 7 residues pruned to eliminate duplicates Z: 14 12.402 1.960 0.182 0.560 1.000 0.923 CB 1.401 14 residues pruned to eliminate duplicates Z: 16 12.638 1.834 0.305 0.711 0.933 0.667 CB 1.206 15 residues pruned to eliminate duplicates Z: 11 10.295 1.961 0.047 0.667 1.000 0.700 CB 1.358 11 residues pruned to eliminate duplicates Z: 12 12.322 2.046 0.169 0.512 1.000 1.000 CB 1.536 12 residues pruned to eliminate duplicates Z: 12 11.086 1.895 0.308 0.542 1.000 0.818 CB 1.294 12 residues pruned to eliminate duplicates Z: 12 16.457 1.979 0.403 0.686 1.000 0.909 CB 1.507 16 residues pruned to eliminate duplicates Z: 11 15.583 1.759 0.655 0.842 0.900 0.600 CB 1.401 11 residues pruned to eliminate duplicates Z: 12 12.669 1.863 0.469 0.793 0.818 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 15 14.596 1.928 0.408 0.654 1.000 0.786 CB 1.244 13 residues pruned to eliminate duplicates Z: 14 17.096 1.785 0.480 0.886 1.000 0.769 CB 1.295 12 residues pruned to eliminate duplicates Z: 14 14.716 1.806 0.406 0.801 0.923 0.538 CB 1.339 14 residues pruned to eliminate duplicates Z: 17 17.096 1.961 0.357 0.683 1.000 0.688 CB 1.358 17 residues pruned to eliminate duplicates Z: 9 10.649 1.645 0.696 0.792 1.000 0.250 CB 1.044 9 residues pruned to eliminate duplicates Z: 15 9.250 1.964 0.368 0.408 0.786 0.571 CB 1.290 15 residues pruned to eliminate duplicates 7 1.434 1.614 0.421 0.450 0.833 0.167 CB 0.322 ? Z: 7 4.611 1.671 0.220 0.396 1.000 0.333 CB 1.030 Z: 15 15.631 1.841 0.358 0.793 1.000 0.786 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 16.566 1.886 0.495 0.808 1.000 0.909 CB 1.354 12 residues pruned to eliminate duplicates Z: 12 6.941 1.705 0.411 0.328 0.727 0.364 CA 1.445 16 residues pruned to eliminate duplicates Z: 14 14.717 1.804 0.324 0.821 0.923 0.538 O 1.402 14 residues pruned to eliminate duplicates Z: 16 11.707 1.906 0.331 0.498 0.933 0.200 CB 1.278 17 residues pruned to eliminate duplicates Z: 13 23.883 1.965 0.808 0.882 1.000 0.750 CB 1.404 13 residues pruned to eliminate duplicates Z: 15 17.424 1.941 0.793 0.591 0.929 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 19 18.213 1.925 0.459 0.673 0.889 0.833 CB 1.466 19 residues pruned to eliminate duplicates Z: 13 12.997 1.986 0.530 0.655 0.833 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 22 15.378 1.873 0.518 0.549 0.905 0.667 CB 1.243 22 residues pruned to eliminate duplicates Z: 23 14.517 1.873 0.554 0.520 0.864 0.727 CB 1.207 23 residues pruned to eliminate duplicates Z: 22 16.660 1.928 0.518 0.548 0.810 0.571 CB 1.464 22 residues pruned to eliminate duplicates Z: 11 19.769 2.097 0.571 0.827 1.000 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 19 14.388 1.926 0.352 0.567 0.889 0.667 CB 1.373 19 residues pruned to eliminate duplicates Z: 17 17.126 1.857 0.671 0.619 0.875 0.438 N 1.409 17 residues pruned to eliminate duplicates Z: 37 14.385 1.922 0.282 0.402 0.806 0.583 CB 1.339 37 residues pruned to eliminate duplicates Z: 14 8.326 1.969 0.179 0.451 0.923 0.538 CB 1.133 14 residues pruned to eliminate duplicates Z: 11 8.938 2.136 0.074 0.453 1.000 0.700 CB 1.293 11 residues pruned to eliminate duplicates Z: 23 12.821 2.021 0.400 0.483 0.727 0.545 CB 1.351 23 residues pruned to eliminate duplicates Z: 10 7.796 2.131 0.263 0.460 0.778 0.667 CB 1.293 10 residues pruned to eliminate duplicates Z: 14 8.265 1.979 0.183 0.380 1.000 0.462 CB 1.112 14 residues pruned to eliminate duplicates Z: 10 9.959 2.220 0.121 0.406 1.000 0.778 CB 1.472 10 residues pruned to eliminate duplicates Z: 11 9.043 2.109 0.537 0.356 0.800 0.600 CB 1.288 11 residues pruned to eliminate duplicates Z: 12 9.429 2.089 0.278 0.382 0.909 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 37 19.576 1.986 0.603 0.438 0.861 0.528 CB 1.269 37 residues pruned to eliminate duplicates Z: 17 8.952 1.916 0.361 0.359 0.875 0.438 CB 1.142 17 residues pruned to eliminate duplicates Z: 22 13.655 1.916 0.528 0.416 0.952 0.476 CB 1.166 22 residues pruned to eliminate duplicates Z: 17 10.552 1.967 0.156 0.568 0.938 0.688 CB 1.158 17 residues pruned to eliminate duplicates Z: 12 6.069 1.919 0.323 0.287 0.727 0.273 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 3.743 1.834 0.183 0.351 0.700 0.300 CB 0.916 11 residues pruned to eliminate duplicates Z: 20 12.908 1.960 0.365 0.520 0.895 0.526 CB 1.213 21 residues pruned to eliminate duplicates Z: 6 4.647 1.646 0.366 0.741 0.800 0.400 CB 0.931 6 residues pruned to eliminate duplicates Z: 24 13.419 1.937 0.428 0.441 0.826 0.522 CB 1.302 24 residues pruned to eliminate duplicates Z: 25 13.857 1.996 0.335 0.448 0.958 0.583 CB 1.168 24 residues pruned to eliminate duplicates Z: 10 12.302 2.167 0.374 0.738 0.889 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 35 15.409 1.861 0.452 0.448 0.882 0.441 CB 1.169 33 residues pruned to eliminate duplicates Z: 11 14.976 2.090 0.333 0.793 1.000 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 19 12.190 1.940 0.359 0.550 0.889 0.500 CB 1.168 19 residues pruned to eliminate duplicates Z: 30 16.924 2.035 0.442 0.514 0.862 0.586 CB 1.225 30 residues pruned to eliminate duplicates Z: 19 10.806 1.916 0.451 0.491 0.889 0.556 CB 1.040 19 residues pruned to eliminate duplicates Z: 9 9.057 1.983 0.909 0.327 0.875 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 14 15.532 1.838 0.843 0.743 0.923 0.692 CB 1.109 19 residues pruned to eliminate duplicates Z: 12 18.558 2.047 0.635 0.786 1.000 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 31 13.199 1.978 0.356 0.370 0.867 0.533 CB 1.191 18 residues pruned to eliminate duplicates Z: 6 7.057 1.718 0.543 0.390 1.000 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 17 9.226 1.761 0.341 0.412 0.875 0.250 N 1.224 14 residues pruned to eliminate duplicates Z: 6 6.024 1.746 0.109 0.647 1.000 0.400 O 1.214 13 residues pruned to eliminate duplicates Z: 12 14.967 1.677 0.597 0.885 0.909 0.818 O 1.338 12 residues pruned to eliminate duplicates Z: 7 7.599 1.848 0.390 0.616 0.833 0.500 CB 1.299 7 residues pruned to eliminate duplicates Z: 12 12.415 1.799 0.414 0.728 0.909 0.727 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 12.620 1.760 0.691 0.676 0.833 0.667 CB 1.250 13 residues pruned to eliminate duplicates Z: 18 12.046 1.777 0.386 0.571 0.824 0.706 N 1.345 8 residues pruned to eliminate duplicates Z: 8 10.147 1.759 0.548 0.823 0.857 0.714 O 1.241 8 residues pruned to eliminate duplicates Z: 11 9.868 1.697 0.337 0.838 0.900 0.500 N 1.142 11 residues pruned to eliminate duplicates Z: 8 4.430 1.755 0.105 0.370 0.714 0.714 N 1.390 8 residues pruned to eliminate duplicates Z: 12 7.040 1.563 0.470 0.403 0.818 0.727 N 1.250 12 residues pruned to eliminate duplicates Z: 15 11.343 1.728 0.428 0.716 0.786 0.571 CB 1.286 15 residues pruned to eliminate duplicates Z: 8 2.703 1.626 0.137 0.387 0.571 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 14 13.742 1.744 0.579 0.665 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 15 25.386 1.947 0.761 0.806 1.000 0.786 N 1.515 15 residues pruned to eliminate duplicates Z: 16 19.508 1.877 0.617 0.805 0.933 0.800 CB 1.362 16 residues pruned to eliminate duplicates Z: 9 14.342 1.995 0.615 0.768 0.875 0.750 N 1.419 9 residues pruned to eliminate duplicates Z: 13 15.782 1.974 0.454 0.845 0.917 0.833 CB 1.288 13 residues pruned to eliminate duplicates Z: 10 19.667 2.174 0.804 0.879 1.000 0.889 CB 1.212 10 residues pruned to eliminate duplicates Z: 14 15.294 1.959 0.707 0.654 0.769 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 11 13.004 2.067 0.642 0.723 0.900 0.900 CB 1.101 11 residues pruned to eliminate duplicates Z: 12 23.416 2.079 0.781 0.820 1.000 0.909 CB 1.444 12 residues pruned to eliminate duplicates Z: 13 18.225 2.017 0.516 0.823 0.917 0.750 N 1.419 13 residues pruned to eliminate duplicates Z: 20 19.871 2.037 0.550 0.652 0.947 0.526 CB 1.323 27 residues pruned to eliminate duplicates Z: 14 19.559 1.959 0.817 0.718 0.923 0.692 CB 1.354 14 residues pruned to eliminate duplicates Z: 24 23.293 1.919 0.706 0.654 0.957 0.565 CB 1.344 24 residues pruned to eliminate duplicates Z: 6 7.083 1.628 1.151 0.473 0.800 0.400 O 1.163 6 residues pruned to eliminate duplicates Z: 12 11.887 2.026 0.665 0.503 0.818 0.455 CB 1.294 12 residues pruned to eliminate duplicates Z: 19 19.891 2.116 0.633 0.635 0.833 0.667 CB 1.435 19 residues pruned to eliminate duplicates Z: 21 17.029 2.016 0.682 0.584 0.750 0.550 CB 1.382 21 residues pruned to eliminate duplicates Z: 12 7.808 1.992 0.662 0.444 0.636 0.455 CB 1.183 12 residues pruned to eliminate duplicates Z: 20 16.848 1.990 0.753 0.590 0.737 0.474 CB 1.380 20 residues pruned to eliminate duplicates Z: 9 11.470 1.968 0.682 0.526 0.875 0.500 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 7.777 2.012 0.063 0.851 1.000 1.000 CB 1.203 6 residues pruned to eliminate duplicates Z: 10 8.557 1.897 0.584 0.461 0.889 0.556 CB 1.111 10 residues pruned to eliminate duplicates Z: 8 10.556 2.046 0.515 0.594 0.857 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 9.937 1.989 0.662 0.480 0.750 0.500 CB 1.446 9 residues pruned to eliminate duplicates Z: 9 10.834 1.985 0.365 0.481 1.000 0.625 CB 1.441 9 residues pruned to eliminate duplicates Z: 11 11.991 1.873 0.339 0.860 1.000 1.000 CB 1.112 11 residues pruned to eliminate duplicates Z: 8 5.178 1.851 -0.013 0.743 0.857 0.857 CB 1.006 7 residues pruned to eliminate duplicates Z: 14 10.275 1.628 0.213 0.762 0.923 0.769 CB 1.239 21 residues pruned to eliminate duplicates Z: 10 10.216 1.891 0.134 0.853 1.000 0.889 CB 1.174 12 residues pruned to eliminate duplicates Z: 7 4.996 1.819 0.092 0.669 0.833 0.500 CB 1.054 6 residues pruned to eliminate duplicates Z: 10 10.548 1.741 0.984 0.773 1.000 0.778 CB 0.799 8 residues pruned to eliminate duplicates Z: 10 9.417 1.838 0.630 0.840 1.000 0.778 CB 0.782 10 residues pruned to eliminate duplicates Z: 13 7.533 1.729 0.418 0.527 0.833 0.583 CB 1.037 13 residues pruned to eliminate duplicates Z: 12 11.424 1.689 0.842 0.725 1.000 0.727 CB 0.903 11 residues pruned to eliminate duplicates Z: 10 15.671 1.892 0.910 0.802 1.000 0.556 CB 1.110 12 residues pruned to eliminate duplicates Z: 14 13.702 1.821 0.741 0.841 1.000 0.692 CB 0.893 12 residues pruned to eliminate duplicates Z: 12 14.852 1.826 0.775 0.822 1.000 0.818 CB 1.045 12 residues pruned to eliminate duplicates Z: 16 14.879 1.736 0.780 0.831 0.933 0.667 CB 1.001 15 residues pruned to eliminate duplicates Z: 12 9.116 1.590 0.982 0.784 0.818 0.727 CB 0.830 12 residues pruned to eliminate duplicates Z: 8 2.392 1.531 0.560 0.204 0.714 0.286 CB 0.753 8 residues pruned to eliminate duplicates Z: 10 10.107 2.058 0.170 0.470 1.000 0.667 CB 1.442 18 residues pruned to eliminate duplicates Z: 12 10.033 1.931 0.360 0.472 1.000 0.727 CB 1.186 12 residues pruned to eliminate duplicates Z: 6 6.655 2.023 0.362 0.421 1.000 0.600 CB 1.173 6 residues pruned to eliminate duplicates Z: 14 7.364 1.731 0.217 0.372 0.923 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 11 9.039 1.934 0.339 0.404 1.000 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 11 8.407 2.024 0.185 0.434 0.900 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 9.540 2.022 0.256 0.527 1.000 0.778 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 6.926 1.964 0.119 0.379 0.800 0.600 CB 1.416 11 residues pruned to eliminate duplicates Z: 11 5.778 1.911 0.188 0.287 0.900 0.400 CB 1.137 11 residues pruned to eliminate duplicates Z: 10 8.802 2.026 0.107 0.356 1.000 0.444 CB 1.528 10 residues pruned to eliminate duplicates Z: 20 12.416 1.884 0.507 0.406 0.789 0.421 CB 1.403 18 residues pruned to eliminate duplicates Z: 6 4.910 1.673 0.206 0.427 1.000 0.600 N 1.174 6 residues pruned to eliminate duplicates Z: 17 10.901 1.806 0.523 0.403 0.875 0.500 CB 1.253 18 residues pruned to eliminate duplicates Z: 8 8.942 1.743 0.463 0.468 1.000 0.571 O 1.368 8 residues pruned to eliminate duplicates Z: 17 7.638 1.806 0.522 0.243 0.688 0.125 CB 1.360 17 residues pruned to eliminate duplicates Z: 13 5.960 1.960 0.212 0.280 0.750 0.167 CB 1.238 13 residues pruned to eliminate duplicates Z: 10 6.602 2.082 0.120 0.333 0.889 0.222 CB 1.274 10 residues pruned to eliminate duplicates Z: 19 5.957 1.780 0.316 0.350 0.667 0.278 CB 1.059 19 residues pruned to eliminate duplicates Z: 13 9.072 1.790 0.410 0.633 0.833 0.500 CB 1.099 13 residues pruned to eliminate duplicates Z: 14 8.916 1.904 0.141 0.465 0.923 0.462 N 1.279 14 residues pruned to eliminate duplicates Z: 32 17.456 1.889 0.515 0.469 0.935 0.516 CB 1.208 32 residues pruned to eliminate duplicates Z: 20 12.790 1.918 0.281 0.524 0.895 0.474 CB 1.303 20 residues pruned to eliminate duplicates Z: 11 10.186 1.968 0.189 0.713 0.900 0.600 CB 1.261 11 residues pruned to eliminate duplicates Z: 9 8.249 1.833 0.482 0.544 0.875 0.375 N 1.175 9 residues pruned to eliminate duplicates Z: 21 13.043 1.871 0.390 0.466 0.950 0.600 CB 1.222 21 residues pruned to eliminate duplicates Z: 19 11.503 1.964 0.366 0.545 0.833 0.333 CB 1.160 19 residues pruned to eliminate duplicates Z: 8 12.242 2.101 0.470 0.773 0.857 0.714 CB 1.372 8 residues pruned to eliminate duplicates Z: 17 13.850 1.974 0.307 0.511 0.938 0.438 CB 1.416 17 residues pruned to eliminate duplicates Z: 20 13.894 1.881 0.434 0.490 0.947 0.579 CB 1.260 20 residues pruned to eliminate duplicates Z: 21 15.053 1.854 0.416 0.523 0.950 0.600 CB 1.320 21 residues pruned to eliminate duplicates Z: 18 10.655 1.844 0.439 0.531 0.882 0.588 CB 1.071 18 residues pruned to eliminate duplicates Z: 9 4.394 1.648 0.382 0.205 0.875 0.250 CB 1.105 Z: 9 6.221 1.547 0.526 0.567 0.875 0.250 CB 0.998 9 residues pruned to eliminate duplicates 7 1.200 1.305 0.210 0.154 0.667 0.000 CB 0.711 ? Z: 18 5.763 1.719 0.454 0.291 0.765 0.118 CB 0.924 27 residues pruned to eliminate duplicates Z: 33 15.808 1.823 0.571 0.467 0.875 0.531 CB 1.154 25 residues pruned to eliminate duplicates Z: 15 20.365 1.916 0.909 0.777 0.857 0.714 O 1.359 23 residues pruned to eliminate duplicates Z: 17 24.541 1.950 0.733 0.858 0.938 0.750 CB 1.425 17 residues pruned to eliminate duplicates Z: 15 11.639 1.791 0.426 0.554 0.857 0.429 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 15.772 1.872 0.541 0.684 0.933 0.733 CB 1.278 16 residues pruned to eliminate duplicates Z: 29 18.697 1.860 0.374 0.622 0.929 0.643 N 1.326 29 residues pruned to eliminate duplicates Z: 14 18.147 2.002 0.508 0.809 1.000 0.769 CB 1.274 14 residues pruned to eliminate duplicates Z: 21 14.985 1.913 0.415 0.695 0.850 0.600 CB 1.219 21 residues pruned to eliminate duplicates Z: 26 15.928 1.866 0.449 0.588 0.920 0.520 CB 1.177 26 residues pruned to eliminate duplicates Z: 25 17.460 1.828 0.458 0.674 0.917 0.583 CB 1.242 15 residues pruned to eliminate duplicates Z: 16 28.315 1.984 0.873 0.850 1.000 0.600 CB 1.457 27 residues pruned to eliminate duplicates Z: 17 25.100 1.945 0.836 0.801 0.938 0.625 CB 1.442 17 residues pruned to eliminate duplicates Z: 24 20.296 1.880 0.595 0.636 0.913 0.565 CB 1.361 14 residues pruned to eliminate duplicates Z: 17 25.328 1.980 0.889 0.819 0.938 0.812 CB 1.369 17 residues pruned to eliminate duplicates Z: 27 18.501 1.795 0.624 0.611 0.923 0.423 CB 1.214 25 residues pruned to eliminate duplicates 6 1.592 1.322 0.275 0.429 0.800 0.600 CB 0.568 ? Z: 9 5.342 1.370 0.543 0.559 1.000 0.250 CB 0.843 6 residues pruned to eliminate duplicates Z: 7 5.360 1.513 0.552 0.480 1.000 0.833 N 0.951 4 residues pruned to eliminate duplicates Z: 7 3.249 1.519 0.525 0.393 0.667 0.667 N 0.961 7 residues pruned to eliminate duplicates Z: 15 10.993 1.890 0.317 0.550 0.929 0.714 CB 1.210 15 residues pruned to eliminate duplicates Z: 13 13.677 1.963 0.523 0.563 0.917 0.583 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 11.744 2.013 0.219 0.605 1.000 0.667 CB 1.251 13 residues pruned to eliminate duplicates Z: 13 12.654 2.006 0.429 0.644 0.833 0.417 CB 1.336 13 residues pruned to eliminate duplicates Z: 16 10.769 1.905 0.355 0.531 0.933 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 13 8.032 1.770 0.318 0.606 0.750 0.500 CB 1.198 Z: 13 8.596 1.816 0.286 0.792 0.917 0.750 CB 0.897 26 residues pruned to eliminate duplicates Z: 14 10.931 1.906 0.331 0.573 1.000 0.692 CB 1.114 14 residues pruned to eliminate duplicates Z: 15 11.207 1.920 0.359 0.632 0.786 0.429 CB 1.290 15 residues pruned to eliminate duplicates Z: 19 11.295 1.828 0.446 0.478 0.889 0.611 CB 1.159 19 residues pruned to eliminate duplicates Z: 22 11.945 1.811 0.328 0.485 0.952 0.571 CB 1.155 26 residues pruned to eliminate duplicates Z: 13 9.346 1.747 0.367 0.686 0.917 0.667 CB 1.039 13 residues pruned to eliminate duplicates Z: 9 8.025 1.866 0.262 0.384 1.000 0.375 N 1.364 9 residues pruned to eliminate duplicates Z: 19 9.845 1.876 0.348 0.333 0.889 0.500 CB 1.238 19 residues pruned to eliminate duplicates Z: 8 7.057 1.568 0.354 0.487 1.000 0.429 N 1.274 8 residues pruned to eliminate duplicates Z: 12 8.447 1.742 0.402 0.342 0.909 0.545 N 1.362 12 residues pruned to eliminate duplicates Z: 8 3.823 1.582 0.316 0.430 0.714 0.429 CB 1.045 8 residues pruned to eliminate duplicates Z: 10 5.935 1.732 0.648 0.349 0.667 0.444 N 1.224 10 residues pruned to eliminate duplicates Z: 19 9.401 1.663 0.594 0.382 0.889 0.556 CB 1.067 19 residues pruned to eliminate duplicates Z: 10 7.637 1.754 0.404 0.417 0.778 0.556 N 1.449 10 residues pruned to eliminate duplicates Z: 8 5.506 1.637 0.846 0.292 0.714 0.571 N 1.217 6 residues pruned to eliminate duplicates Z: 9 18.020 1.917 0.507 0.897 1.000 0.875 CB 1.578 10 residues pruned to eliminate duplicates Z: 9 13.430 1.758 0.751 0.870 1.000 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 12.475 1.854 0.572 0.643 1.000 0.750 CA 1.324 9 residues pruned to eliminate duplicates Z: 13 11.316 1.681 0.625 0.570 0.917 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 9 10.966 1.866 0.568 0.674 0.875 0.750 CB 1.290 9 residues pruned to eliminate duplicates Z: 9 17.131 1.925 0.804 0.738 1.000 0.625 CB 1.410 9 residues pruned to eliminate duplicates Z: 9 16.968 1.935 0.708 0.861 1.000 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 6 4.356 1.389 0.501 0.635 0.800 0.800 N 1.029 Z: 7 5.157 1.601 0.218 0.656 1.000 0.500 CB 0.934 11 residues pruned to eliminate duplicates Z: 11 5.812 1.710 0.220 0.740 1.000 0.600 CB 0.711 11 residues pruned to eliminate duplicates Z: 17 12.802 1.776 0.478 0.612 1.000 0.562 CB 1.096 26 residues pruned to eliminate duplicates Z: 9 10.126 1.807 0.602 0.700 1.000 0.250 CB 1.030 9 residues pruned to eliminate duplicates Z: 17 12.613 1.793 0.435 0.548 1.000 0.688 CB 1.169 17 residues pruned to eliminate duplicates Z: 15 11.891 1.833 0.453 0.495 0.857 0.643 CB 1.399 15 residues pruned to eliminate duplicates Z: 13 9.058 1.891 0.352 0.512 0.833 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 9.577 1.815 0.528 0.532 0.917 0.667 CB 1.054 13 residues pruned to eliminate duplicates Z: 16 12.340 1.752 0.519 0.592 0.933 0.667 CB 1.175 16 residues pruned to eliminate duplicates Z: 15 12.105 1.832 0.590 0.543 1.000 0.643 CB 1.064 15 residues pruned to eliminate duplicates Z: 16 12.599 1.840 0.676 0.556 0.933 0.733 CB 1.070 15 residues pruned to eliminate duplicates Z: 6 3.270 1.692 0.056 0.382 0.800 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 13 10.126 1.831 0.602 0.482 0.917 0.583 CB 1.107 14 residues pruned to eliminate duplicates Z: 7 6.141 1.745 0.641 0.807 0.833 0.667 CB 0.804 Z: 6 4.561 1.739 0.449 0.736 0.800 0.400 CB 0.819 6 residues pruned to eliminate duplicates Z: 10 8.587 1.683 0.663 0.623 0.889 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 9 8.594 1.650 0.518 0.819 0.875 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 11 4.669 1.559 0.436 0.547 0.600 0.300 N 1.050 11 residues pruned to eliminate duplicates Z: 10 7.381 1.683 0.577 0.726 0.667 0.444 CB 1.134 10 residues pruned to eliminate duplicates 395 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 20 D: 13 E: 16 F: 7 G: 13 H: 16 I: 14 J: 19 K: 50 L: 21 M: 23 N: 9 O: 14 P: 10 Q: 23 R: 13 S: 31 T: 22 U: 9 V: 19 W: 10 CC for partial structure against native data = 26.29 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.587, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.801, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.810, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.811, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.810, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.808, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.806, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2866 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.739 1.975 0.780 0.907 1.000 0.933 CB 1.396 B: 9 12.959 1.801 0.467 0.885 1.000 1.000 CB 1.252 C: 13 10.884 1.720 0.289 0.851 0.917 0.750 CB 1.144 D: 10 13.179 2.017 0.528 0.868 0.889 0.889 CB 1.172 E: 11 15.446 2.003 0.260 0.756 1.000 0.900 CB 1.541 12 residues pruned to eliminate duplicates F: 18 15.794 1.903 0.296 0.866 1.000 0.706 CB 1.137 G: 13 20.989 1.905 0.689 0.924 1.000 1.000 CB 1.323 H: 11 20.757 2.063 0.888 0.919 0.900 0.900 CB 1.320 11 residues pruned to eliminate duplicates I: 11 16.340 1.671 0.671 0.900 0.900 0.800 CB 1.468 9 residues pruned to eliminate duplicates J: 12 11.977 1.716 0.631 0.850 1.000 0.636 CB 0.956 K: 6 5.050 1.479 0.319 0.703 0.800 0.800 CA 1.203 L: 14 10.323 1.797 0.442 0.496 0.923 0.615 CB 1.202 M: 13 12.495 1.928 0.342 0.895 1.000 0.750 CB 0.999 12 residues pruned to eliminate duplicates N: 17 21.910 1.897 0.564 0.899 1.000 1.000 CB 1.320 18 residues pruned to eliminate duplicates O: 8 8.206 1.981 0.453 0.588 0.857 0.429 CB 1.155 P: 10 12.547 1.761 0.873 0.839 0.889 0.667 CB 1.065 Q: 8 8.797 1.690 0.300 0.801 1.000 0.857 CB 1.163 8 residues pruned to eliminate duplicates R: 11 9.996 2.129 0.119 0.520 1.000 0.800 CB 1.301 6 residues pruned to eliminate duplicates S: 6 6.937 1.572 0.551 0.852 1.000 0.600 CB 0.941 T: 15 13.032 1.751 0.486 0.836 0.929 0.714 CB 1.079 U: 20 13.986 1.974 0.222 0.528 0.895 0.579 CB 1.446 11 residues pruned to eliminate duplicates V: 25 16.134 1.782 0.467 0.533 0.917 0.583 CB 1.330 18 residues pruned to eliminate duplicates W: 13 10.735 1.680 0.228 0.796 0.833 0.667 N 1.391 X: 6 6.089 1.731 0.261 0.787 0.800 0.600 CB 1.211 Y: 13 7.608 1.854 0.395 0.385 0.917 0.583 CB 1.047 Z: 8 3.569 1.851 0.297 0.367 0.857 0.286 CB 0.756 8 residues pruned to eliminate duplicates Z: 21 19.329 1.972 0.534 0.597 0.900 0.650 CB 1.448 20 residues pruned to eliminate duplicates Z: 12 17.471 1.874 0.420 0.820 1.000 0.727 CB 1.499 9 residues pruned to eliminate duplicates Z: 6 8.739 1.949 0.116 0.873 1.000 1.000 CB 1.308 Z: 8 10.838 1.937 0.216 0.887 1.000 0.857 N 1.254 6 residues pruned to eliminate duplicates Z: 14 20.542 2.002 0.621 0.793 0.846 0.769 CB 1.605 14 residues pruned to eliminate duplicates Z: 13 10.507 1.731 0.644 0.432 0.917 0.583 N 1.248 7 residues pruned to eliminate duplicates Z: 9 12.255 1.719 0.891 0.871 1.000 0.875 CB 0.972 9 residues pruned to eliminate duplicates Z: 25 15.405 1.815 0.756 0.526 0.875 0.583 CB 1.099 15 residues pruned to eliminate duplicates Z: 11 17.670 1.952 0.468 0.856 0.900 0.900 CB 1.598 11 residues pruned to eliminate duplicates Z: 17 19.390 1.767 0.788 0.857 1.000 0.625 CB 1.131 15 residues pruned to eliminate duplicates Z: 15 9.494 1.737 0.696 0.437 0.786 0.571 CB 1.171 Z: 15 8.991 1.862 0.410 0.669 0.857 0.571 CB 0.913 11 residues pruned to eliminate duplicates Z: 36 17.035 1.937 0.461 0.395 0.857 0.543 CB 1.326 22 residues pruned to eliminate duplicates Z: 7 2.667 1.496 0.268 0.345 1.000 0.667 CB 0.679 7 residues pruned to eliminate duplicates Z: 16 10.964 1.893 0.297 0.720 0.867 0.533 CB 1.090 16 residues pruned to eliminate duplicates Z: 12 18.322 1.927 0.657 0.783 1.000 0.636 CB 1.349 20 residues pruned to eliminate duplicates Z: 6 7.317 1.723 0.481 0.723 0.800 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 13 5.339 1.965 -0.001 0.508 0.917 0.667 CB 0.849 13 residues pruned to eliminate duplicates Z: 18 16.198 1.827 0.537 0.890 1.000 0.765 CB 1.007 17 residues pruned to eliminate duplicates Z: 7 9.328 1.863 0.449 0.661 1.000 0.833 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 5.737 1.595 0.694 0.819 0.833 0.833 CB 0.789 7 residues pruned to eliminate duplicates 6 1.598 1.677 0.050 0.288 0.400 0.400 CB 1.288 ? Z: 14 16.866 1.770 0.511 0.856 0.923 0.769 CB 1.398 13 residues pruned to eliminate duplicates Z: 8 4.642 1.845 -0.134 0.845 1.000 0.714 CB 0.816 Z: 6 5.268 1.911 -0.009 0.854 1.000 1.000 CB 0.919 6 residues pruned to eliminate duplicates Z: 14 15.823 1.824 0.275 0.911 0.923 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 6 6.871 1.820 0.536 0.426 0.800 0.400 O 1.484 6 residues pruned to eliminate duplicates Z: 24 13.211 1.922 0.343 0.517 0.826 0.739 CB 1.271 20 residues pruned to eliminate duplicates Z: 12 18.792 1.851 0.732 0.862 1.000 0.818 CB 1.298 Z: 6 4.977 1.685 -0.069 0.673 0.800 0.800 CA 1.512 Z: 6 3.176 1.474 -0.099 0.750 1.000 1.000 O 0.856 Z: 6 2.686 1.302 -0.002 0.826 1.000 0.800 N 0.697 Z: 17 17.879 1.880 0.480 0.891 1.000 0.625 CB 1.155 17 residues pruned to eliminate duplicates Z: 9 5.229 1.809 0.248 0.548 0.875 0.750 CB 0.893 Z: 11 10.608 1.978 0.189 0.886 1.000 1.000 CB 1.029 11 residues pruned to eliminate duplicates Z: 16 21.715 1.944 0.636 0.913 0.933 0.800 CB 1.337 16 residues pruned to eliminate duplicates Z: 6 4.280 1.690 0.104 0.792 1.000 1.000 CB 0.794 Z: 15 10.961 1.550 0.469 0.825 1.000 0.857 CB 0.971 14 residues pruned to eliminate duplicates Z: 15 11.253 1.743 0.055 0.769 1.000 0.786 CB 1.289 15 residues pruned to eliminate duplicates Z: 9 12.753 1.678 0.464 0.820 1.000 0.875 CA 1.390 9 residues pruned to eliminate duplicates Z: 13 5.206 1.761 0.260 0.453 0.750 0.583 CB 0.948 Z: 10 17.990 1.988 0.504 0.811 1.000 0.667 CB 1.530 10 residues pruned to eliminate duplicates Z: 7 9.314 1.588 0.637 0.835 1.000 0.500 CB 1.096 Z: 14 21.237 1.913 0.685 0.911 1.000 0.923 CB 1.295 19 residues pruned to eliminate duplicates Z: 11 10.257 1.960 0.112 0.649 0.900 0.700 CB 1.440 8 residues pruned to eliminate duplicates Z: 15 7.424 2.000 0.070 0.349 0.929 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 9 6.889 1.474 0.182 0.900 1.000 0.875 CB 0.998 Z: 6 3.050 1.334 0.923 0.485 1.000 0.600 CB 0.540 Z: 13 22.686 1.916 0.796 0.869 1.000 0.833 N 1.390 13 residues pruned to eliminate duplicates Z: 6 3.517 1.551 0.941 0.424 1.000 0.600 CB 0.566 Z: 13 4.098 1.557 0.341 0.251 0.750 0.417 N 1.006 Z: 25 16.288 1.583 0.373 0.821 1.000 0.667 CB 1.158 17 residues pruned to eliminate duplicates Z: 18 13.244 1.800 0.421 0.516 0.941 0.588 N 1.314 20 residues pruned to eliminate duplicates Z: 13 15.443 1.670 0.555 0.884 1.000 0.917 CB 1.241 11 residues pruned to eliminate duplicates Z: 18 17.475 1.809 0.452 0.891 1.000 0.824 CB 1.160 18 residues pruned to eliminate duplicates Z: 14 12.192 1.755 0.653 0.841 1.000 0.769 CB 0.869 14 residues pruned to eliminate duplicates Z: 24 21.306 1.958 0.621 0.746 0.870 0.783 CB 1.292 32 residues pruned to eliminate duplicates Z: 14 19.147 1.869 0.754 0.856 0.923 0.692 CB 1.294 14 residues pruned to eliminate duplicates Z: 11 9.337 1.952 0.300 0.401 0.900 0.400 N 1.435 11 residues pruned to eliminate duplicates Z: 7 4.930 1.561 0.256 0.481 0.833 0.333 CB 1.255 Z: 7 7.132 1.779 0.365 0.656 1.000 0.833 CB 1.037 7 residues pruned to eliminate duplicates Z: 12 18.356 1.855 1.096 0.883 1.000 0.636 CB 1.029 12 residues pruned to eliminate duplicates Z: 9 7.228 1.671 0.823 0.436 0.750 0.375 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 13.266 1.865 0.328 0.891 1.000 0.875 N 1.361 8 residues pruned to eliminate duplicates Z: 9 5.005 1.789 0.312 0.504 0.750 0.625 CB 1.001 7 residues pruned to eliminate duplicates Z: 12 11.636 1.921 0.493 0.889 0.909 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 11 17.813 2.009 0.721 0.781 0.800 0.600 CB 1.590 11 residues pruned to eliminate duplicates Z: 15 12.470 1.752 0.434 0.824 0.857 0.786 CB 1.169 15 residues pruned to eliminate duplicates Z: 6 5.959 1.690 0.673 0.814 1.000 0.800 CB 0.718 6 residues pruned to eliminate duplicates Z: 23 18.578 1.942 0.475 0.556 0.909 0.591 CB 1.441 23 residues pruned to eliminate duplicates Z: 9 2.844 1.497 0.300 0.351 0.625 0.375 CB 0.971 Z: 17 22.308 1.855 0.694 0.853 0.938 0.750 O 1.398 17 residues pruned to eliminate duplicates Z: 7 3.768 1.622 0.033 0.383 0.833 0.333 O 1.248 7 residues pruned to eliminate duplicates Z: 6 6.767 1.877 -0.125 0.687 1.000 1.000 CB 1.552 7 residues pruned to eliminate duplicates Z: 14 10.791 1.772 0.628 0.502 0.846 0.538 CB 1.224 12 residues pruned to eliminate duplicates Z: 6 3.868 1.624 0.303 0.775 0.800 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 9 6.806 1.712 0.079 0.773 1.000 0.875 CB 1.023 9 residues pruned to eliminate duplicates Z: 14 21.712 1.879 0.717 0.922 1.000 0.923 CB 1.313 15 residues pruned to eliminate duplicates Z: 13 18.462 1.907 0.732 0.857 0.917 0.833 CB 1.297 13 residues pruned to eliminate duplicates Z: 10 13.406 2.048 0.512 0.569 1.000 0.778 CB 1.350 10 residues pruned to eliminate duplicates Z: 7 6.768 1.516 0.260 0.826 1.000 0.833 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 4.093 1.706 0.298 0.242 0.833 0.333 CB 1.219 Z: 6 2.666 1.748 0.199 0.389 0.600 0.400 CB 1.067 Z: 7 6.413 1.970 -0.041 0.900 1.000 1.000 CB 0.990 7 residues pruned to eliminate duplicates Z: 21 15.124 1.887 0.427 0.623 0.900 0.700 CB 1.243 21 residues pruned to eliminate duplicates Z: 15 4.756 1.544 0.595 0.272 0.714 0.429 N 0.936 Z: 9 7.289 1.607 0.944 0.711 0.625 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 7 8.040 1.634 0.256 0.781 1.000 0.667 CB 1.248 Z: 31 14.470 1.909 0.285 0.464 0.867 0.533 CB 1.290 31 residues pruned to eliminate duplicates Z: 6 2.649 1.469 0.708 0.423 1.000 0.400 CB 0.512 Z: 10 5.926 1.540 0.317 0.617 0.778 0.333 CB 1.122 Z: 8 3.554 1.731 0.260 0.214 0.571 0.286 O 1.509 Z: 15 19.433 1.951 0.439 0.910 1.000 0.786 CB 1.312 15 residues pruned to eliminate duplicates Z: 13 21.933 2.042 0.805 0.830 0.917 0.750 CB 1.408 13 residues pruned to eliminate duplicates Z: 13 9.304 1.828 0.375 0.607 0.917 0.833 CB 1.053 Z: 15 17.611 1.923 0.491 0.896 1.000 1.000 CB 1.176 15 residues pruned to eliminate duplicates Z: 8 4.751 1.629 0.491 0.843 0.857 0.857 CB 0.642 Z: 17 12.956 1.762 0.242 0.871 1.000 0.875 CB 1.079 17 residues pruned to eliminate duplicates Z: 9 3.085 1.636 0.350 0.368 0.750 0.625 CB 0.758 Z: 7 7.934 1.772 0.674 0.584 0.833 0.833 N 1.209 7 residues pruned to eliminate duplicates Z: 13 10.100 1.896 0.318 0.598 0.750 0.667 CB 1.416 10 residues pruned to eliminate duplicates Z: 12 5.418 1.804 0.368 0.372 0.818 0.727 CB 0.928 12 residues pruned to eliminate duplicates Z: 9 5.832 1.858 1.365 0.875 1.000 0.875 CB 0.341 Z: 23 15.091 1.768 0.504 0.577 0.955 0.636 CB 1.177 23 residues pruned to eliminate duplicates Z: 6 4.396 1.447 0.642 0.651 0.800 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 17 14.497 1.837 0.223 0.912 1.000 0.875 CB 1.143 17 residues pruned to eliminate duplicates Z: 7 3.531 1.504 0.396 0.361 0.833 0.667 CB 0.957 6 residues pruned to eliminate duplicates Z: 6 4.926 1.466 0.483 0.728 1.000 0.400 CB 0.825 Z: 7 3.695 1.712 0.330 0.481 0.833 0.667 CB 0.811 6 residues pruned to eliminate duplicates 6 1.192 1.320 0.893 0.444 0.600 0.600 CB 0.377 ? Z: 6 4.950 1.540 0.561 0.756 0.600 0.600 N 1.222 Z: 16 24.307 1.966 0.621 0.918 1.000 0.933 CB 1.389 16 residues pruned to eliminate duplicates Z: 11 8.682 1.711 0.695 0.837 0.900 0.700 CB 0.787 Z: 12 12.499 1.930 0.371 0.911 1.000 1.000 CB 1.009 12 residues pruned to eliminate duplicates Z: 11 10.157 1.611 0.569 0.626 0.900 0.500 CA 1.254 Z: 8 7.080 1.738 0.404 0.443 1.000 0.429 CB 1.163 Z: 8 13.421 1.708 0.921 0.711 0.857 0.571 CB 1.490 11 residues pruned to eliminate duplicates Z: 15 6.137 1.697 0.359 0.316 0.714 0.143 CB 1.219 Z: 7 3.272 1.226 0.555 0.694 0.833 0.500 O 0.704 Z: 8 9.665 1.890 0.287 0.802 0.857 0.571 CB 1.346 8 residues pruned to eliminate duplicates Z: 12 5.898 1.788 0.521 0.466 0.818 0.545 CB 0.827 Z: 18 19.545 1.839 0.476 0.862 0.941 0.765 O 1.361 18 residues pruned to eliminate duplicates Z: 7 6.186 1.669 0.683 0.678 1.000 0.500 CB 0.763 Z: 6 9.552 1.914 0.344 0.753 1.000 1.000 O 1.325 6 residues pruned to eliminate duplicates Z: 14 8.993 1.939 0.323 0.494 0.923 0.692 CB 1.060 22 residues pruned to eliminate duplicates 6 1.859 1.509 -0.046 0.336 0.800 0.600 N 0.864 ? Z: 7 5.420 1.889 0.217 0.834 0.833 0.833 CB 0.866 7 residues pruned to eliminate duplicates Z: 14 20.657 1.862 0.501 0.922 1.000 0.846 CB 1.442 26 residues pruned to eliminate duplicates Z: 11 5.089 1.658 0.138 0.575 0.800 0.400 CB 0.991 Z: 10 5.680 1.459 0.629 0.472 0.778 0.444 CB 1.054 Z: 11 9.399 1.751 0.464 0.840 0.900 0.700 CB 0.961 10 residues pruned to eliminate duplicates Z: 31 14.336 1.889 0.391 0.413 0.800 0.467 CB 1.364 33 residues pruned to eliminate duplicates Z: 8 5.520 1.846 0.166 0.864 1.000 1.000 CB 0.710 8 residues pruned to eliminate duplicates Z: 11 9.368 1.997 0.497 0.867 1.000 0.900 CB 0.724 17 residues pruned to eliminate duplicates Z: 8 12.997 1.879 0.896 0.619 1.000 0.286 CB 1.232 9 residues pruned to eliminate duplicates Z: 15 8.843 1.775 0.542 0.447 0.786 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 8 14.159 1.842 1.106 0.798 1.000 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 11 5.447 1.687 0.598 0.315 0.800 0.700 CB 0.979 10 residues pruned to eliminate duplicates Z: 11 8.722 1.687 0.506 0.877 1.000 0.900 CB 0.789 6 residues pruned to eliminate duplicates Z: 6 4.126 1.542 0.669 0.338 0.600 0.400 CB 1.425 Z: 8 5.392 1.624 0.153 0.755 1.000 0.714 CB 0.868 8 residues pruned to eliminate duplicates 7 1.895 1.402 0.658 0.249 0.500 0.500 O 0.888 ? Z: 7 5.611 1.779 0.367 0.588 0.833 0.667 CB 1.039 Z: 12 9.369 1.784 0.763 0.356 0.909 0.455 N 1.155 12 residues pruned to eliminate duplicates Z: 7 3.329 1.276 0.565 0.672 0.833 0.833 CB 0.697 Z: 10 5.810 1.757 0.737 0.366 0.889 0.556 CB 0.825 10 residues pruned to eliminate duplicates 6 1.491 1.688 0.641 0.294 0.800 0.800 CB 0.379 ? Z: 7 7.955 1.553 0.545 0.456 1.000 0.667 N 1.416 Z: 9 5.424 1.537 0.343 0.469 0.875 0.375 CB 1.095 6 1.443 1.444 0.504 0.439 0.600 0.400 CB 0.528 ? Z: 9 8.733 1.486 0.405 0.882 1.000 0.875 CB 1.070 9 residues pruned to eliminate duplicates Z: 13 14.295 1.885 0.654 0.847 1.000 0.667 CB 0.983 13 residues pruned to eliminate duplicates Z: 6 3.068 1.556 0.320 0.701 0.800 0.600 CB 0.696 Z: 12 8.698 1.624 0.663 0.809 0.818 0.727 CB 0.907 11 residues pruned to eliminate duplicates Z: 7 3.374 1.535 -0.042 0.702 1.000 0.500 CB 0.779 Z: 6 3.408 1.426 0.772 0.293 0.800 0.800 N 0.951 Z: 11 2.959 1.190 0.587 0.351 0.800 0.400 CB 0.728 7 1.756 1.423 0.539 0.194 0.833 0.667 CB 0.566 ? Z: 7 3.177 1.328 0.315 0.338 0.833 0.667 N 1.064 4 residues pruned to eliminate duplicates 7 1.557 1.772 -0.031 0.351 0.500 0.500 CB 0.870 ? Z: 11 3.428 1.488 0.203 0.170 0.800 0.200 CB 1.130 Z: 12 9.543 1.785 0.543 0.317 0.818 0.727 CB 1.563 8 residues pruned to eliminate duplicates Z: 8 3.491 1.615 0.464 0.480 0.714 0.714 CB 0.797 Z: 6 2.459 1.761 0.406 0.235 0.800 0.600 N 0.755 Z: 10 12.032 1.747 0.472 0.760 0.889 0.444 N 1.392 10 residues pruned to eliminate duplicates Z: 13 6.387 1.633 0.437 0.366 0.833 0.417 N 1.088 Z: 8 4.762 1.672 0.507 0.390 0.857 0.429 O 0.936 Z: 16 6.584 1.562 0.563 0.473 0.733 0.533 CB 0.976 16 residues pruned to eliminate duplicates Z: 18 13.496 1.800 0.800 0.614 0.765 0.529 CB 1.186 24 residues pruned to eliminate duplicates Z: 7 3.764 1.993 0.442 0.843 1.000 1.000 CB 0.398 Z: 6 4.623 1.357 0.168 0.777 1.000 0.600 CB 1.022 Z: 10 2.881 1.558 0.404 0.166 0.667 0.556 N 0.988 Z: 9 4.005 1.494 0.657 0.558 0.750 0.375 CB 0.721 9 residues pruned to eliminate duplicates Z: 8 4.590 1.320 0.968 0.323 0.857 0.571 O 0.946 6 residues pruned to eliminate duplicates Z: 6 2.585 1.472 -0.003 0.299 0.800 0.600 N 1.232 Z: 11 7.186 1.519 0.751 0.642 0.800 0.500 N 0.935 8 residues pruned to eliminate duplicates Z: 12 7.894 1.728 0.559 0.767 0.636 0.545 CB 1.096 12 residues pruned to eliminate duplicates Z: 14 8.155 1.871 0.537 0.340 0.692 0.462 CB 1.353 14 residues pruned to eliminate duplicates Z: 7 3.898 1.429 0.865 0.323 0.667 0.500 CB 1.088 5 residues pruned to eliminate duplicates Z: 23 10.503 1.767 0.609 0.383 0.773 0.364 CB 1.154 22 residues pruned to eliminate duplicates Z: 10 8.422 1.826 0.209 0.592 1.000 0.667 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 6.742 1.694 0.453 0.483 0.750 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 10 8.953 1.864 0.482 0.402 0.889 0.667 CB 1.347 16 residues pruned to eliminate duplicates Z: 6 3.554 1.425 0.747 0.373 0.800 0.600 N 0.914 Z: 16 15.983 1.881 0.543 0.670 0.867 0.733 N 1.402 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 14.530 1.939 0.320 0.895 0.929 0.786 CB 1.171 15 residues pruned to eliminate duplicates Z: 12 9.110 1.848 0.519 0.620 0.909 0.545 CB 0.961 9 residues pruned to eliminate duplicates Z: 14 18.845 1.941 0.532 0.912 1.000 0.846 CB 1.244 14 residues pruned to eliminate duplicates Z: 18 14.667 1.872 0.352 0.754 0.882 0.765 CB 1.271 18 residues pruned to eliminate duplicates Z: 17 14.741 1.925 0.328 0.795 0.875 0.688 CB 1.273 17 residues pruned to eliminate duplicates Z: 25 14.985 1.706 0.490 0.663 0.833 0.542 CB 1.242 25 residues pruned to eliminate duplicates Z: 19 14.059 1.819 0.469 0.715 0.889 0.500 CB 1.148 19 residues pruned to eliminate duplicates Z: 15 12.137 1.813 0.581 0.737 0.857 0.643 CB 1.067 15 residues pruned to eliminate duplicates Z: 16 12.249 1.846 0.399 0.716 0.867 0.667 CB 1.162 19 residues pruned to eliminate duplicates Z: 16 16.929 1.906 0.404 0.919 0.933 0.600 CB 1.234 16 residues pruned to eliminate duplicates Z: 12 9.152 1.833 0.153 0.743 0.818 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 24 11.973 1.719 0.502 0.547 0.696 0.435 CB 1.328 24 residues pruned to eliminate duplicates Z: 11 9.787 1.797 0.409 0.762 0.900 0.700 CB 1.076 11 residues pruned to eliminate duplicates Z: 16 13.738 1.907 0.384 0.749 0.800 0.533 CB 1.344 16 residues pruned to eliminate duplicates 7 1.332 1.172 0.796 0.143 0.667 0.167 N 0.603 ? Z: 13 9.050 1.909 0.296 0.483 0.833 0.417 CB 1.288 13 residues pruned to eliminate duplicates Z: 6 3.901 1.414 0.536 0.432 0.800 0.000 CA 1.076 6 residues pruned to eliminate duplicates Z: 15 16.241 1.891 0.390 0.717 1.000 0.571 CB 1.357 15 residues pruned to eliminate duplicates Z: 15 8.824 1.736 0.186 0.535 0.929 0.643 N 1.191 15 residues pruned to eliminate duplicates Z: 13 10.221 1.942 0.339 0.498 0.750 0.500 N 1.516 12 residues pruned to eliminate duplicates Z: 15 18.034 1.726 0.485 0.873 1.000 0.714 CB 1.370 15 residues pruned to eliminate duplicates Z: 13 12.022 1.921 0.435 0.581 0.917 0.583 N 1.270 13 residues pruned to eliminate duplicates Z: 15 9.300 1.928 0.031 0.474 0.857 0.643 N 1.498 15 residues pruned to eliminate duplicates Z: 11 10.326 1.971 0.022 0.563 1.000 0.700 N 1.525 11 residues pruned to eliminate duplicates Z: 15 13.227 1.895 0.441 0.730 0.786 0.571 N 1.339 15 residues pruned to eliminate duplicates Z: 18 12.371 1.841 0.143 0.622 0.941 0.529 N 1.350 18 residues pruned to eliminate duplicates Z: 17 11.073 1.848 0.122 0.591 0.875 0.688 N 1.399 17 residues pruned to eliminate duplicates Z: 17 16.643 1.889 0.432 0.639 0.938 0.625 N 1.440 17 residues pruned to eliminate duplicates Z: 18 11.285 1.869 0.308 0.544 0.706 0.529 N 1.520 18 residues pruned to eliminate duplicates Z: 7 3.023 1.612 0.522 0.420 0.500 0.167 O 1.094 7 residues pruned to eliminate duplicates Z: 20 15.701 1.841 0.333 0.697 0.947 0.579 N 1.295 20 residues pruned to eliminate duplicates Z: 9 7.469 1.635 0.336 0.801 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 7 7.661 1.661 0.406 0.862 1.000 0.833 CB 0.983 7 residues pruned to eliminate duplicates Z: 8 8.575 1.716 0.270 0.866 1.000 0.857 CB 1.089 9 residues pruned to eliminate duplicates Z: 11 9.694 1.773 0.327 0.892 1.000 0.800 CB 0.936 11 residues pruned to eliminate duplicates Z: 10 5.897 1.627 0.259 0.585 0.889 0.444 N 0.996 10 residues pruned to eliminate duplicates Z: 9 8.699 1.629 0.444 0.802 1.000 0.375 N 1.005 9 residues pruned to eliminate duplicates Z: 11 4.531 1.711 0.140 0.741 0.900 0.600 CB 0.658 11 residues pruned to eliminate duplicates Z: 6 2.705 1.609 -0.110 0.558 0.800 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 15 7.265 1.610 0.392 0.717 0.857 0.571 CB 0.831 15 residues pruned to eliminate duplicates Z: 11 3.427 1.627 0.077 0.427 0.700 0.300 CB 0.952 11 residues pruned to eliminate duplicates Z: 16 7.071 1.577 0.550 0.305 0.800 0.333 N 1.160 9 residues pruned to eliminate duplicates Z: 11 16.293 1.982 0.403 0.883 1.000 0.800 CB 1.340 11 residues pruned to eliminate duplicates Z: 18 14.296 1.753 0.587 0.681 0.941 0.882 CB 1.121 18 residues pruned to eliminate duplicates Z: 20 13.479 1.793 0.364 0.685 0.947 0.842 CB 1.126 20 residues pruned to eliminate duplicates Z: 19 15.925 1.790 0.566 0.622 0.944 0.833 CB 1.263 12 residues pruned to eliminate duplicates Z: 16 14.350 1.796 0.356 0.822 0.933 0.733 CB 1.233 16 residues pruned to eliminate duplicates Z: 18 20.324 1.823 0.932 0.729 0.941 0.824 CB 1.210 18 residues pruned to eliminate duplicates Z: 15 16.350 1.898 0.797 0.615 0.929 0.643 CB 1.237 15 residues pruned to eliminate duplicates Z: 18 15.824 1.817 0.802 0.547 1.000 0.588 CB 1.120 18 residues pruned to eliminate duplicates Z: 18 18.066 1.786 0.986 0.544 1.000 0.882 CB 1.183 18 residues pruned to eliminate duplicates Z: 9 10.727 1.817 0.725 0.818 0.875 0.875 CB 1.049 10 residues pruned to eliminate duplicates Z: 14 23.271 1.917 0.828 0.875 1.000 0.615 CB 1.340 13 residues pruned to eliminate duplicates Z: 13 20.142 1.856 1.033 0.910 1.000 0.583 CB 1.092 12 residues pruned to eliminate duplicates Z: 15 24.782 1.909 0.861 0.876 1.000 0.786 CB 1.354 15 residues pruned to eliminate duplicates Z: 16 22.831 1.816 0.706 0.840 1.000 0.867 N 1.419 16 residues pruned to eliminate duplicates Z: 10 11.081 1.723 0.772 0.397 1.000 0.444 N 1.350 Z: 8 11.762 1.698 0.640 0.716 1.000 0.429 N 1.313 8 residues pruned to eliminate duplicates Z: 9 9.281 1.746 0.715 0.477 0.875 0.125 N 1.281 8 residues pruned to eliminate duplicates Z: 7 9.508 1.523 0.708 0.724 1.000 1.000 CA 1.220 7 residues pruned to eliminate duplicates Z: 9 16.132 1.829 0.853 0.587 1.000 0.375 N 1.549 11 residues pruned to eliminate duplicates Z: 6 2.104 1.314 0.061 0.274 0.800 0.400 N 1.091 6 residues pruned to eliminate duplicates Z: 11 6.650 1.802 0.084 0.499 1.000 0.500 CB 1.077 11 residues pruned to eliminate duplicates Z: 17 8.748 1.715 0.442 0.399 0.812 0.688 CB 1.210 17 residues pruned to eliminate duplicates Z: 13 8.595 1.875 0.350 0.451 0.833 0.583 CB 1.237 13 residues pruned to eliminate duplicates Z: 9 7.243 1.926 0.580 0.522 0.750 0.625 CB 1.097 9 residues pruned to eliminate duplicates Z: 14 6.803 1.857 0.266 0.367 0.769 0.308 CB 1.204 14 residues pruned to eliminate duplicates Z: 7 6.010 2.120 0.180 0.373 1.000 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 15 6.978 1.743 0.329 0.415 0.786 0.357 CB 1.120 15 residues pruned to eliminate duplicates Z: 6 10.142 2.214 0.455 0.679 1.000 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 6 2.399 1.576 0.242 0.297 0.800 0.600 CB 0.860 Z: 12 15.255 1.952 0.703 0.775 0.818 0.818 CB 1.327 18 residues pruned to eliminate duplicates Z: 13 5.486 1.662 0.514 0.224 0.667 0.417 N 1.303 3 residues pruned to eliminate duplicates Z: 13 11.661 1.702 0.492 0.789 0.917 0.917 CB 1.123 12 residues pruned to eliminate duplicates Z: 10 8.804 1.974 0.216 0.758 0.889 0.556 CB 1.093 10 residues pruned to eliminate duplicates Z: 9 13.811 1.982 0.756 0.494 1.000 0.625 CB 1.411 16 residues pruned to eliminate duplicates Z: 14 11.443 1.689 0.480 0.702 0.846 0.615 CB 1.248 11 residues pruned to eliminate duplicates Z: 13 14.013 1.802 0.607 0.734 0.917 0.667 N 1.235 13 residues pruned to eliminate duplicates Z: 13 12.613 1.805 0.334 0.718 1.000 0.750 CB 1.241 15 residues pruned to eliminate duplicates Z: 12 11.884 1.652 0.445 0.881 0.909 0.455 CB 1.196 11 residues pruned to eliminate duplicates Z: 15 13.275 1.716 0.638 0.741 0.929 0.571 CB 1.096 14 residues pruned to eliminate duplicates Z: 9 15.207 1.942 0.888 0.868 1.000 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 12.385 1.825 0.693 0.816 1.000 0.833 N 1.243 7 residues pruned to eliminate duplicates Z: 9 9.445 1.744 0.663 0.641 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 10 12.185 1.673 0.946 0.572 0.889 0.667 N 1.309 10 residues pruned to eliminate duplicates Z: 17 11.891 1.640 0.514 0.582 0.938 0.500 CB 1.180 17 residues pruned to eliminate duplicates Z: 13 9.946 1.569 0.419 0.754 0.833 0.667 N 1.234 13 residues pruned to eliminate duplicates Z: 10 13.720 1.780 0.618 0.798 0.889 0.667 N 1.377 10 residues pruned to eliminate duplicates Z: 11 10.793 1.697 0.671 0.712 0.800 0.800 N 1.241 11 residues pruned to eliminate duplicates Z: 19 13.689 1.587 0.653 0.660 0.889 0.778 CB 1.193 14 residues pruned to eliminate duplicates Z: 14 14.246 1.608 0.554 0.770 1.000 0.769 CB 1.245 14 residues pruned to eliminate duplicates Z: 18 14.942 1.599 0.558 0.725 0.941 0.647 CB 1.262 18 residues pruned to eliminate duplicates Z: 14 15.486 1.670 0.613 0.781 1.000 0.692 N 1.245 14 residues pruned to eliminate duplicates Z: 17 10.831 1.958 0.200 0.520 0.875 0.625 CB 1.291 14 residues pruned to eliminate duplicates Z: 6 4.456 1.828 -0.202 0.649 1.000 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 17 12.564 1.958 0.331 0.535 0.938 0.812 CB 1.242 16 residues pruned to eliminate duplicates Z: 11 13.614 2.002 0.341 0.661 1.000 0.700 CB 1.381 11 residues pruned to eliminate duplicates Z: 14 11.412 2.010 0.321 0.487 0.923 0.846 CB 1.308 14 residues pruned to eliminate duplicates Z: 14 12.989 2.018 0.283 0.643 1.000 0.846 CB 1.218 14 residues pruned to eliminate duplicates Z: 14 11.487 2.012 0.293 0.553 1.000 0.846 CB 1.162 14 residues pruned to eliminate duplicates Z: 15 13.020 1.984 0.136 0.611 0.929 0.786 CB 1.495 15 residues pruned to eliminate duplicates Z: 17 11.866 1.974 0.292 0.586 0.875 0.750 CB 1.225 17 residues pruned to eliminate duplicates Z: 12 8.040 1.954 0.134 0.569 0.909 0.909 N 1.126 12 residues pruned to eliminate duplicates Z: 16 13.298 1.979 0.371 0.627 0.867 0.733 N 1.296 16 residues pruned to eliminate duplicates Z: 20 14.266 1.963 0.295 0.675 0.947 0.842 CB 1.156 17 residues pruned to eliminate duplicates Z: 15 16.197 1.851 0.628 0.786 0.857 0.571 CB 1.304 14 residues pruned to eliminate duplicates Z: 14 14.855 1.850 0.456 0.838 0.923 0.769 CB 1.238 14 residues pruned to eliminate duplicates Z: 18 19.208 2.004 0.505 0.679 1.000 0.706 CB 1.310 21 residues pruned to eliminate duplicates Z: 14 21.198 1.876 0.787 0.807 1.000 0.615 CB 1.342 14 residues pruned to eliminate duplicates Z: 18 8.573 1.733 0.607 0.414 0.824 0.412 CB 0.992 18 residues pruned to eliminate duplicates Z: 8 4.503 1.539 0.297 0.347 0.857 0.714 O 1.175 8 residues pruned to eliminate duplicates Z: 15 10.119 1.688 0.609 0.318 0.929 0.500 CB 1.312 13 residues pruned to eliminate duplicates Z: 7 7.368 1.896 0.329 0.655 1.000 0.667 CB 1.033 7 residues pruned to eliminate duplicates Z: 20 13.089 1.931 0.365 0.517 0.842 0.579 CB 1.330 22 residues pruned to eliminate duplicates Z: 12 18.195 1.993 0.339 0.882 1.000 0.909 CB 1.488 12 residues pruned to eliminate duplicates Z: 21 21.169 1.951 0.595 0.596 0.950 0.650 CB 1.461 19 residues pruned to eliminate duplicates Z: 10 10.691 1.864 0.507 0.824 0.889 0.778 CB 1.079 10 residues pruned to eliminate duplicates Z: 15 16.997 1.887 0.917 0.639 0.857 0.714 N 1.286 15 residues pruned to eliminate duplicates Z: 11 12.140 1.901 0.680 0.619 0.800 0.400 N 1.343 11 residues pruned to eliminate duplicates Z: 17 17.167 1.928 0.579 0.636 0.875 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 20 17.285 1.884 0.688 0.599 0.895 0.579 CB 1.268 20 residues pruned to eliminate duplicates Z: 29 14.870 1.787 0.576 0.471 0.857 0.607 CB 1.199 29 residues pruned to eliminate duplicates Z: 22 15.463 1.853 0.459 0.605 0.857 0.571 CB 1.319 22 residues pruned to eliminate duplicates Z: 32 18.011 1.777 0.721 0.396 0.903 0.613 N 1.308 22 residues pruned to eliminate duplicates Z: 13 12.620 1.924 0.575 0.631 0.833 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 9 3.366 1.838 0.405 0.324 0.625 0.375 CB 0.894 9 residues pruned to eliminate duplicates Z: 32 20.416 1.994 0.492 0.529 0.935 0.581 CB 1.280 42 residues pruned to eliminate duplicates Z: 7 5.282 1.464 0.647 0.516 1.000 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 14 6.811 2.020 0.084 0.481 0.923 0.692 CB 0.953 14 residues pruned to eliminate duplicates Z: 12 8.121 2.073 0.241 0.432 0.909 0.636 CB 1.123 12 residues pruned to eliminate duplicates Z: 22 11.511 1.971 0.261 0.475 0.905 0.476 CB 1.145 22 residues pruned to eliminate duplicates Z: 15 9.182 1.968 0.435 0.418 0.857 0.500 CB 1.105 15 residues pruned to eliminate duplicates Z: 20 11.626 1.876 0.508 0.327 0.895 0.474 CB 1.274 20 residues pruned to eliminate duplicates Z: 16 9.728 1.987 0.579 0.305 0.733 0.400 CB 1.356 16 residues pruned to eliminate duplicates Z: 20 10.928 1.897 0.081 0.393 0.947 0.421 N 1.445 20 residues pruned to eliminate duplicates Z: 14 4.966 1.866 0.288 0.418 0.692 0.231 N 0.902 14 residues pruned to eliminate duplicates Z: 25 15.249 1.921 0.415 0.451 0.958 0.500 CB 1.257 25 residues pruned to eliminate duplicates Z: 21 13.912 2.007 0.392 0.457 0.900 0.500 CB 1.293 21 residues pruned to eliminate duplicates Z: 33 15.332 1.920 0.290 0.502 0.875 0.469 CB 1.249 33 residues pruned to eliminate duplicates Z: 21 10.713 1.920 0.201 0.362 0.900 0.400 CB 1.339 21 residues pruned to eliminate duplicates Z: 20 10.605 1.958 0.088 0.497 0.842 0.474 CB 1.360 20 residues pruned to eliminate duplicates Z: 28 13.977 1.948 0.136 0.519 0.889 0.444 CB 1.343 28 residues pruned to eliminate duplicates Z: 27 12.309 1.961 0.303 0.368 0.885 0.500 CB 1.231 27 residues pruned to eliminate duplicates Z: 21 17.495 1.978 0.329 0.521 0.950 0.450 CB 1.533 21 residues pruned to eliminate duplicates Z: 23 10.396 1.870 0.256 0.409 0.955 0.545 CB 1.087 23 residues pruned to eliminate duplicates Z: 29 14.849 2.001 0.358 0.451 0.857 0.571 CB 1.266 29 residues pruned to eliminate duplicates Z: 34 14.458 1.911 0.389 0.449 0.818 0.424 CB 1.221 34 residues pruned to eliminate duplicates Z: 27 17.240 1.985 0.321 0.537 0.962 0.577 CB 1.293 27 residues pruned to eliminate duplicates Z: 28 14.524 1.960 0.310 0.476 0.926 0.481 CB 1.204 28 residues pruned to eliminate duplicates Z: 26 15.092 1.990 0.438 0.401 0.920 0.320 CB 1.272 26 residues pruned to eliminate duplicates Z: 22 10.879 1.912 0.320 0.430 0.857 0.381 CB 1.180 22 residues pruned to eliminate duplicates Z: 29 17.939 1.998 0.411 0.447 0.929 0.679 CB 1.368 29 residues pruned to eliminate duplicates Z: 24 13.440 1.976 0.293 0.403 1.000 0.522 CB 1.215 24 residues pruned to eliminate duplicates Z: 12 11.213 1.913 0.545 0.519 0.818 0.545 N 1.372 12 residues pruned to eliminate duplicates Z: 14 9.101 1.822 0.473 0.317 0.846 0.231 CB 1.360 14 residues pruned to eliminate duplicates Z: 8 6.387 1.371 0.501 0.733 1.000 0.429 CB 0.952 13 residues pruned to eliminate duplicates Z: 7 10.441 1.573 0.767 0.795 1.000 0.667 CB 1.185 7 residues pruned to eliminate duplicates Z: 18 10.434 1.804 0.500 0.399 0.824 0.471 CB 1.264 16 residues pruned to eliminate duplicates Z: 12 10.251 1.603 0.180 0.891 1.000 0.818 O 1.174 12 residues pruned to eliminate duplicates Z: 21 13.882 1.761 0.344 0.598 0.950 0.550 CB 1.257 23 residues pruned to eliminate duplicates Z: 12 10.515 1.673 0.422 0.870 0.818 0.636 CB 1.189 15 residues pruned to eliminate duplicates Z: 11 12.340 1.675 0.489 0.900 0.900 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 7 8.583 1.669 0.303 0.882 1.000 1.000 N 1.166 7 residues pruned to eliminate duplicates Z: 8 10.289 1.634 0.661 0.836 1.000 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 16 9.629 1.654 0.435 0.622 0.800 0.533 CB 1.167 16 residues pruned to eliminate duplicates Z: 9 3.790 1.591 0.084 0.461 0.750 0.250 CB 1.078 5 residues pruned to eliminate duplicates Z: 14 21.472 2.002 0.500 0.909 1.000 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 15 24.039 2.054 0.688 0.846 1.000 0.786 CB 1.376 15 residues pruned to eliminate duplicates Z: 15 21.900 2.012 0.518 0.894 1.000 0.857 CB 1.375 15 residues pruned to eliminate duplicates Z: 14 25.466 2.070 0.825 0.819 1.000 0.923 CB 1.417 15 residues pruned to eliminate duplicates Z: 12 19.534 2.040 0.799 0.886 0.909 0.818 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 26.292 2.059 0.859 0.843 1.000 0.750 CB 1.477 13 residues pruned to eliminate duplicates Z: 15 22.246 2.009 0.540 0.903 1.000 0.857 CB 1.370 15 residues pruned to eliminate duplicates Z: 12 24.016 2.086 0.796 0.849 1.000 0.909 CB 1.432 12 residues pruned to eliminate duplicates Z: 14 17.956 2.005 0.617 0.839 0.923 0.769 CB 1.242 14 residues pruned to eliminate duplicates Z: 11 22.576 2.145 0.677 0.794 1.000 1.000 CB 1.534 11 residues pruned to eliminate duplicates Z: 18 13.868 1.841 0.607 0.479 0.882 0.471 N 1.317 18 residues pruned to eliminate duplicates Z: 14 15.553 2.069 0.610 0.654 0.923 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 13 15.458 2.032 0.634 0.634 0.833 0.750 CB 1.423 13 residues pruned to eliminate duplicates Z: 17 4.677 1.686 0.502 0.319 0.562 0.312 CB 1.002 17 residues pruned to eliminate duplicates Z: 10 7.768 1.672 0.534 0.578 0.778 0.444 CB 1.204 10 residues pruned to eliminate duplicates Z: 6 9.271 1.819 0.472 0.586 1.000 0.400 CB 1.426 6 residues pruned to eliminate duplicates Z: 7 7.428 1.921 0.564 0.570 0.833 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 22 18.321 1.971 0.575 0.582 0.857 0.619 CB 1.388 22 residues pruned to eliminate duplicates Z: 8 9.841 1.947 0.333 0.668 1.000 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 23 7.811 1.716 0.460 0.299 0.773 0.545 CB 1.077 23 residues pruned to eliminate duplicates Z: 9 9.488 1.962 0.289 0.638 1.000 0.750 CB 1.166 9 residues pruned to eliminate duplicates Z: 9 12.196 1.908 0.634 0.580 1.000 0.625 CB 1.281 9 residues pruned to eliminate duplicates Z: 7 7.551 1.783 0.118 0.852 1.000 1.000 CB 1.144 7 residues pruned to eliminate duplicates Z: 10 6.353 1.939 0.271 0.378 0.778 0.333 CB 1.258 10 residues pruned to eliminate duplicates Z: 11 8.185 1.798 0.715 0.315 0.800 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 8.541 1.910 0.623 0.398 0.875 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 5.151 1.798 0.552 0.271 0.778 0.222 CB 1.026 10 residues pruned to eliminate duplicates Z: 8 4.823 1.751 0.416 0.287 0.857 0.429 CB 1.090 7 residues pruned to eliminate duplicates Z: 13 5.488 1.577 0.464 0.716 1.000 0.500 CB 0.564 12 residues pruned to eliminate duplicates Z: 10 10.149 1.801 0.777 0.820 1.000 0.778 CB 0.801 10 residues pruned to eliminate duplicates Z: 10 10.062 1.879 0.524 0.868 1.000 0.778 CB 0.856 11 residues pruned to eliminate duplicates Z: 9 11.804 1.939 0.623 0.837 1.000 0.875 CB 0.992 9 residues pruned to eliminate duplicates Z: 11 12.152 1.847 0.678 0.905 1.000 0.900 CB 0.883 11 residues pruned to eliminate duplicates Z: 12 9.912 1.639 1.047 0.671 0.727 0.364 CB 1.046 10 residues pruned to eliminate duplicates Z: 15 13.356 1.629 0.786 0.845 1.000 0.786 CB 0.913 12 residues pruned to eliminate duplicates Z: 6 4.773 1.610 0.731 0.758 0.800 0.400 CB 0.761 6 residues pruned to eliminate duplicates Z: 6 3.000 1.550 0.383 0.618 0.600 0.000 N 0.932 6 residues pruned to eliminate duplicates Z: 8 6.310 1.968 0.338 0.460 1.000 0.429 CB 0.943 8 residues pruned to eliminate duplicates Z: 11 10.930 1.963 0.445 0.442 1.000 0.600 CB 1.294 11 residues pruned to eliminate duplicates Z: 13 9.636 1.868 0.340 0.441 1.000 0.500 CB 1.181 13 residues pruned to eliminate duplicates Z: 11 6.413 1.853 0.267 0.378 1.000 0.400 CB 0.984 12 residues pruned to eliminate duplicates Z: 7 2.121 1.318 0.428 0.353 0.667 0.333 N 0.809 7 residues pruned to eliminate duplicates Z: 9 7.406 2.016 0.216 0.366 1.000 0.625 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 8.401 1.881 0.029 0.506 1.000 0.857 N 1.630 7 residues pruned to eliminate duplicates Z: 6 2.842 1.821 -0.312 0.622 1.000 0.600 CB 0.904 6 residues pruned to eliminate duplicates Z: 17 8.291 1.814 0.272 0.344 0.875 0.250 CB 1.217 17 residues pruned to eliminate duplicates Z: 13 6.727 2.017 0.338 0.325 0.833 0.417 CB 1.046 13 residues pruned to eliminate duplicates Z: 15 9.993 1.986 0.391 0.385 0.786 0.214 CB 1.391 15 residues pruned to eliminate duplicates Z: 17 11.468 1.924 0.494 0.325 0.812 0.250 CB 1.488 18 residues pruned to eliminate duplicates Z: 15 12.100 1.945 0.275 0.720 1.000 0.500 CB 1.068 15 residues pruned to eliminate duplicates Z: 23 14.215 1.988 0.235 0.576 0.864 0.545 CB 1.327 23 residues pruned to eliminate duplicates Z: 15 11.818 1.947 0.432 0.705 0.857 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 11 6.781 1.789 0.422 0.588 0.900 0.600 CB 0.861 11 residues pruned to eliminate duplicates Z: 10 12.924 2.024 0.492 0.792 1.000 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 24 12.699 1.932 0.358 0.426 0.913 0.565 CB 1.193 24 residues pruned to eliminate duplicates Z: 10 10.389 2.085 0.581 0.649 1.000 0.667 CB 0.914 10 residues pruned to eliminate duplicates Z: 10 9.431 2.015 0.430 0.629 0.778 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 9 15.240 2.077 0.568 0.743 1.000 0.875 CB 1.331 9 residues pruned to eliminate duplicates Z: 19 14.073 1.968 0.479 0.482 1.000 0.778 CB 1.160 19 residues pruned to eliminate duplicates Z: 35 13.973 1.957 0.322 0.362 0.912 0.588 CB 1.178 42 residues pruned to eliminate duplicates Z: 14 10.777 1.938 0.373 0.693 0.846 0.615 CB 1.113 14 residues pruned to eliminate duplicates Z: 11 9.155 1.921 0.277 0.555 0.900 0.700 CB 1.244 13 residues pruned to eliminate duplicates Z: 8 3.797 1.369 0.881 0.361 0.857 0.571 CB 0.755 3 residues pruned to eliminate duplicates Z: 12 15.667 1.939 0.425 0.861 1.000 0.909 CB 1.256 12 residues pruned to eliminate duplicates Z: 13 16.722 1.956 0.424 0.848 0.917 0.833 CB 1.402 13 residues pruned to eliminate duplicates Z: 13 16.760 1.928 0.615 0.779 1.000 0.833 CB 1.215 13 residues pruned to eliminate duplicates Z: 26 20.217 1.941 0.527 0.650 0.960 0.760 CB 1.236 26 residues pruned to eliminate duplicates Z: 41 19.141 1.854 0.536 0.572 0.900 0.600 CB 1.102 42 residues pruned to eliminate duplicates Z: 16 23.139 2.004 0.637 0.895 1.000 0.800 CB 1.306 16 residues pruned to eliminate duplicates Z: 28 22.110 1.917 0.648 0.658 0.926 0.630 CB 1.256 27 residues pruned to eliminate duplicates Z: 17 18.775 1.876 0.602 0.824 0.938 0.750 N 1.259 17 residues pruned to eliminate duplicates Z: 25 20.810 1.867 0.612 0.738 0.958 0.750 CB 1.189 25 residues pruned to eliminate duplicates Z: 27 23.655 1.898 0.603 0.703 0.923 0.654 CB 1.372 27 residues pruned to eliminate duplicates Z: 28 24.758 1.923 0.678 0.688 0.926 0.630 CB 1.342 30 residues pruned to eliminate duplicates Z: 19 20.585 1.852 0.618 0.818 1.000 0.722 CB 1.229 19 residues pruned to eliminate duplicates Z: 26 19.239 1.890 0.659 0.706 0.880 0.680 CB 1.156 26 residues pruned to eliminate duplicates Z: 29 21.701 1.903 0.593 0.685 0.857 0.571 CB 1.332 29 residues pruned to eliminate duplicates Z: 27 23.078 1.943 0.574 0.671 0.923 0.692 CB 1.369 27 residues pruned to eliminate duplicates Z: 29 22.034 1.873 0.546 0.715 0.893 0.643 CB 1.326 29 residues pruned to eliminate duplicates Z: 15 8.170 1.700 0.292 0.361 0.929 0.357 N 1.243 15 residues pruned to eliminate duplicates Z: 27 19.883 1.910 0.566 0.662 0.923 0.615 CB 1.216 27 residues pruned to eliminate duplicates Z: 29 21.086 1.883 0.529 0.643 0.893 0.500 CB 1.356 29 residues pruned to eliminate duplicates Z: 12 6.384 1.722 0.374 0.350 0.909 0.364 CB 1.052 12 residues pruned to eliminate duplicates Z: 12 4.765 1.751 0.202 0.360 0.818 0.455 CB 0.970 12 residues pruned to eliminate duplicates Z: 9 8.188 1.863 0.080 0.624 1.000 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 7 6.430 1.584 0.547 0.651 1.000 0.500 N 0.931 3 residues pruned to eliminate duplicates Z: 8 7.337 1.644 0.480 0.675 1.000 0.714 N 0.970 7 residues pruned to eliminate duplicates Z: 8 7.815 1.584 0.465 0.651 1.000 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 20 12.638 1.671 0.753 0.521 0.895 0.526 CB 1.083 20 residues pruned to eliminate duplicates Z: 16 11.029 1.683 0.706 0.531 0.867 0.533 N 1.109 16 residues pruned to eliminate duplicates Z: 12 8.344 1.859 0.576 0.238 0.818 0.636 N 1.422 12 residues pruned to eliminate duplicates Z: 10 4.926 1.935 0.296 0.341 0.778 0.667 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 5.419 1.763 0.430 0.248 0.800 0.400 N 1.137 11 residues pruned to eliminate duplicates Z: 12 10.278 1.924 0.773 0.498 0.727 0.364 N 1.251 12 residues pruned to eliminate duplicates Z: 14 7.110 1.789 0.329 0.460 0.923 0.308 CB 0.936 15 residues pruned to eliminate duplicates Z: 10 8.736 1.871 0.228 0.793 0.778 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 12 10.061 1.917 0.506 0.520 0.818 0.545 N 1.259 12 residues pruned to eliminate duplicates Z: 14 8.546 1.858 0.428 0.512 0.769 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 35 17.618 1.892 0.552 0.418 0.882 0.412 CB 1.271 35 residues pruned to eliminate duplicates Z: 17 7.761 1.662 0.540 0.496 0.688 0.312 N 1.107 17 residues pruned to eliminate duplicates Z: 14 11.130 1.673 0.593 0.492 0.923 0.692 CB 1.265 13 residues pruned to eliminate duplicates Z: 8 5.203 1.562 0.450 0.597 0.857 0.714 CB 0.923 Z: 7 5.482 1.532 0.652 0.499 1.000 0.667 N 0.885 15 residues pruned to eliminate duplicates Z: 17 9.360 1.813 0.575 0.324 0.938 0.188 N 1.061 17 residues pruned to eliminate duplicates Z: 6 4.088 1.494 0.335 0.403 1.000 0.800 N 1.016 6 residues pruned to eliminate duplicates Z: 14 11.263 1.729 0.747 0.427 1.000 0.692 N 1.116 13 residues pruned to eliminate duplicates Z: 8 5.138 1.442 0.452 0.574 0.857 0.714 N 1.007 8 residues pruned to eliminate duplicates Z: 10 9.046 1.821 0.587 0.433 0.889 0.778 N 1.258 10 residues pruned to eliminate duplicates Z: 10 13.224 1.827 0.662 0.754 0.889 0.667 CB 1.303 Z: 9 15.993 1.885 0.802 0.896 1.000 1.000 CB 1.192 19 residues pruned to eliminate duplicates Z: 19 9.284 1.624 0.707 0.465 0.722 0.389 CB 1.133 19 residues pruned to eliminate duplicates Z: 13 10.193 1.634 0.551 0.532 0.833 0.500 CB 1.351 Z: 9 14.393 1.886 0.671 0.895 1.000 1.000 CB 1.158 22 residues pruned to eliminate duplicates Z: 9 14.499 1.885 1.009 0.731 1.000 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 10 10.529 1.825 0.808 0.665 0.778 0.667 CB 1.174 10 residues pruned to eliminate duplicates Z: 6 4.829 1.463 0.775 0.531 0.800 0.200 N 1.008 6 residues pruned to eliminate duplicates Z: 9 2.665 1.614 0.263 0.290 0.500 0.125 N 1.170 9 residues pruned to eliminate duplicates Z: 8 3.164 1.394 0.387 0.545 0.714 0.429 N 0.828 7 residues pruned to eliminate duplicates Z: 7 4.025 1.678 0.141 0.821 1.000 0.667 CB 0.650 7 residues pruned to eliminate duplicates Z: 10 7.630 1.687 0.244 0.625 1.000 0.333 N 1.077 10 residues pruned to eliminate duplicates Z: 8 9.224 1.713 0.514 0.799 1.000 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 10 9.701 1.691 0.170 0.777 1.000 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 20 8.687 1.665 0.353 0.476 0.842 0.526 CB 1.077 14 residues pruned to eliminate duplicates Z: 7 7.311 1.712 0.290 0.881 1.000 1.000 CB 0.979 7 residues pruned to eliminate duplicates Z: 20 10.219 1.652 0.486 0.548 0.895 0.632 CB 1.019 21 residues pruned to eliminate duplicates Z: 14 9.515 1.599 0.673 0.779 0.846 0.692 CB 0.912 14 residues pruned to eliminate duplicates Z: 16 10.864 1.725 0.616 0.646 1.000 0.667 CB 0.878 16 residues pruned to eliminate duplicates Z: 7 5.698 1.800 0.607 0.782 0.667 0.333 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 5.238 1.493 0.490 0.813 0.667 0.167 CB 1.098 7 residues pruned to eliminate duplicates Z: 10 6.902 1.787 0.547 0.554 0.667 0.222 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 8.000 1.786 0.752 0.782 0.833 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 8 6.811 1.689 0.545 0.736 0.714 0.571 CB 1.117 7 residues pruned to eliminate duplicates 413 residues left after pruning, divided into chains as follows: A: 8 B: 19 C: 13 D: 22 E: 9 F: 14 G: 15 H: 18 I: 18 J: 49 K: 21 L: 24 M: 9 N: 16 O: 8 P: 69 Q: 24 R: 22 S: 11 T: 24 CC for partial structure against native data = 27.60 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.598, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.703, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.797, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.807, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.816, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.816, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.817, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.815, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.813, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2921 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 25.190 2.053 0.655 0.895 1.000 1.000 CB 1.474 B: 12 24.713 2.066 0.868 0.865 1.000 0.818 CB 1.415 10 residues pruned to eliminate duplicates C: 15 24.415 2.069 0.690 0.883 1.000 0.714 CB 1.349 15 residues pruned to eliminate duplicates D: 9 5.340 1.918 0.222 0.282 0.750 0.625 CB 1.372 E: 14 24.989 2.121 0.516 0.927 1.000 1.000 CB 1.510 14 residues pruned to eliminate duplicates F: 11 10.648 1.594 0.512 0.762 0.900 0.900 CB 1.230 G: 8 8.619 1.851 0.345 0.609 1.000 0.571 CB 1.180 H: 11 17.534 2.017 0.615 0.892 1.000 1.000 CB 1.223 I: 8 7.363 1.938 0.392 0.479 0.857 0.429 N 1.229 J: 16 21.466 1.973 0.662 0.929 1.000 0.933 CB 1.182 16 residues pruned to eliminate duplicates K: 14 13.262 1.826 0.647 0.424 0.923 0.462 CB 1.434 L: 12 16.876 1.735 0.625 0.788 1.000 0.727 N 1.401 M: 10 19.829 1.958 0.584 0.929 1.000 1.000 N 1.491 N: 16 9.109 1.789 0.154 0.764 0.867 0.733 CB 1.040 O: 8 7.991 1.600 0.676 0.568 0.857 0.571 O 1.231 8 residues pruned to eliminate duplicates P: 14 9.061 1.825 0.818 0.419 0.692 0.385 CB 1.190 Q: 6 6.050 1.601 0.140 0.843 1.000 0.600 CB 1.105 R: 11 7.117 1.825 0.459 0.884 0.900 0.700 CB 0.678 S: 12 18.985 1.911 0.625 0.775 1.000 0.727 CB 1.446 12 residues pruned to eliminate duplicates T: 16 18.836 1.949 0.433 0.897 1.000 0.800 CB 1.246 U: 12 14.397 1.684 0.414 0.910 1.000 0.909 CB 1.293 10 residues pruned to eliminate duplicates V: 13 6.298 1.761 0.493 0.402 0.833 0.667 CB 0.920 9 residues pruned to eliminate duplicates W: 12 15.039 1.947 0.255 0.867 1.000 0.909 CB 1.356 X: 8 5.994 1.481 0.216 0.885 1.000 1.000 CB 0.908 Y: 9 12.066 1.768 0.904 0.614 1.000 0.750 N 1.137 Z: 15 20.500 1.999 0.305 0.937 1.000 1.000 CB 1.462 16 residues pruned to eliminate duplicates Z: 12 12.648 1.847 0.106 0.900 1.000 0.909 O 1.333 11 residues pruned to eliminate duplicates Z: 19 17.477 1.853 0.386 0.800 0.944 0.722 CB 1.306 13 residues pruned to eliminate duplicates Z: 15 20.256 1.938 0.886 0.913 0.929 0.929 CB 1.128 15 residues pruned to eliminate duplicates Z: 23 13.242 1.884 0.685 0.493 0.682 0.409 CB 1.313 Z: 7 6.631 1.775 0.749 0.539 0.667 0.500 CB 1.259 Z: 8 7.872 1.962 0.373 0.475 0.857 0.714 CB 1.321 Z: 15 17.080 1.948 0.294 0.881 1.000 0.643 CB 1.311 15 residues pruned to eliminate duplicates Z: 11 17.099 2.066 0.619 0.823 0.900 0.600 CB 1.358 11 residues pruned to eliminate duplicates Z: 13 9.768 1.957 -0.074 0.721 0.917 0.833 CB 1.390 18 residues pruned to eliminate duplicates Z: 13 23.303 1.906 1.134 0.878 1.000 0.833 CB 1.200 18 residues pruned to eliminate duplicates Z: 6 4.497 2.143 0.313 0.884 1.000 1.000 CB 0.517 Z: 6 4.284 1.487 0.569 0.313 0.800 0.600 O 1.263 Z: 7 6.432 2.162 0.663 0.893 1.000 0.833 CB 0.524 7 residues pruned to eliminate duplicates Z: 9 13.599 1.845 0.344 0.858 1.000 0.875 CB 1.428 Z: 14 12.891 1.905 0.655 0.821 0.846 0.615 CB 1.014 14 residues pruned to eliminate duplicates Z: 9 3.902 1.676 0.273 0.249 0.750 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 14 21.902 1.886 0.722 0.801 1.000 0.846 CB 1.438 14 residues pruned to eliminate duplicates Z: 11 8.761 1.584 0.617 0.827 0.800 0.800 N 1.019 Z: 8 11.802 1.846 0.645 0.863 1.000 0.857 CB 1.077 8 residues pruned to eliminate duplicates Z: 16 20.627 1.930 0.733 0.885 0.933 0.600 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 6.731 1.580 0.361 0.699 1.000 0.400 CB 1.168 7 residues pruned to eliminate duplicates Z: 11 24.094 2.067 0.796 0.905 1.000 0.900 CB 1.461 11 residues pruned to eliminate duplicates Z: 8 6.597 1.852 0.561 0.661 1.000 0.571 CB 0.743 Z: 7 5.688 1.461 0.455 0.540 0.833 0.333 CB 1.260 Z: 8 6.394 1.302 0.871 0.646 1.000 0.429 O 0.865 Z: 17 18.469 1.891 0.434 0.900 0.938 0.750 CB 1.297 16 residues pruned to eliminate duplicates Z: 10 10.112 1.841 0.787 0.735 0.889 0.556 CB 0.933 8 residues pruned to eliminate duplicates Z: 16 8.288 1.746 0.482 0.359 0.800 0.533 CB 1.204 16 residues pruned to eliminate duplicates Z: 14 20.427 1.975 0.495 0.860 1.000 0.769 CB 1.411 14 residues pruned to eliminate duplicates Z: 13 13.401 1.795 0.908 0.791 0.917 0.417 CB 0.955 6 residues pruned to eliminate duplicates Z: 6 5.248 1.692 0.458 0.478 0.800 0.800 O 1.216 Z: 17 15.547 1.854 0.244 0.926 1.000 0.938 CB 1.181 17 residues pruned to eliminate duplicates Z: 6 8.528 1.876 0.020 0.796 1.000 0.800 CB 1.539 6 residues pruned to eliminate duplicates Z: 16 8.360 1.650 0.550 0.447 0.800 0.533 N 1.114 16 residues pruned to eliminate duplicates Z: 11 8.522 1.956 0.329 0.437 0.900 0.700 CB 1.229 Z: 9 10.448 1.865 0.642 0.645 1.000 0.750 CB 1.053 Z: 17 20.747 1.914 0.672 0.891 0.938 0.938 CB 1.242 17 residues pruned to eliminate duplicates Z: 12 26.746 2.091 0.916 0.814 1.000 0.636 CB 1.532 20 residues pruned to eliminate duplicates Z: 10 11.712 1.795 0.357 0.815 0.889 0.556 CB 1.371 9 residues pruned to eliminate duplicates Z: 14 8.177 1.624 0.373 0.747 0.692 0.615 CB 1.178 6 residues pruned to eliminate duplicates Z: 9 6.288 1.942 0.359 0.373 0.875 0.500 CB 1.104 Z: 9 9.120 1.987 0.418 0.851 1.000 0.875 CB 0.848 11 residues pruned to eliminate duplicates Z: 14 9.518 1.769 0.748 0.419 0.923 0.308 CB 1.007 17 residues pruned to eliminate duplicates Z: 8 6.073 1.862 0.367 0.560 1.000 0.571 CB 0.851 Z: 15 13.217 1.890 0.586 0.761 0.857 0.786 CB 1.090 14 residues pruned to eliminate duplicates Z: 9 12.866 1.984 0.545 0.901 1.000 1.000 CB 1.059 Z: 21 15.334 1.678 0.533 0.651 0.950 0.750 CB 1.219 12 residues pruned to eliminate duplicates Z: 14 9.590 1.768 0.550 0.449 0.846 0.385 CB 1.209 14 residues pruned to eliminate duplicates Z: 12 12.425 1.946 0.417 0.849 0.818 0.636 CB 1.231 12 residues pruned to eliminate duplicates Z: 12 3.203 1.643 0.290 0.261 0.636 0.455 CB 0.941 Z: 8 4.560 1.501 0.800 0.485 0.714 0.571 N 0.906 Z: 10 7.794 1.898 0.303 0.797 0.778 0.556 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 3.876 1.748 0.218 0.860 1.000 1.000 CB 0.599 Z: 11 6.427 1.635 0.331 0.820 0.900 0.700 CB 0.787 Z: 7 10.391 1.901 0.831 0.717 1.000 1.000 CB 1.002 6 residues pruned to eliminate duplicates Z: 14 25.211 2.131 0.651 0.821 1.000 0.846 CB 1.505 14 residues pruned to eliminate duplicates Z: 14 16.760 1.873 0.345 0.851 1.000 0.846 CB 1.365 14 residues pruned to eliminate duplicates Z: 6 6.751 1.743 0.455 0.663 0.800 0.800 CB 1.279 Z: 19 11.999 1.951 0.339 0.564 0.833 0.722 CB 1.220 18 residues pruned to eliminate duplicates Z: 7 6.058 1.785 0.201 0.490 1.000 0.667 CB 1.165 12 residues pruned to eliminate duplicates Z: 6 5.426 1.342 0.595 0.840 1.000 1.000 O 0.846 13 residues pruned to eliminate duplicates Z: 6 8.993 1.849 0.283 0.832 1.000 0.800 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 6.003 1.612 0.070 0.847 1.000 0.571 CB 0.976 Z: 9 7.329 1.548 0.382 0.721 0.875 0.500 CB 1.134 Z: 7 4.046 1.708 0.068 0.817 1.000 1.000 CB 0.688 Z: 7 4.756 1.963 0.429 0.868 1.000 1.000 CB 0.506 Z: 12 7.625 1.707 0.635 0.663 0.818 0.364 CB 0.866 12 residues pruned to eliminate duplicates Z: 12 10.656 1.706 0.602 0.821 0.909 0.545 CB 0.979 20 residues pruned to eliminate duplicates Z: 11 9.587 1.909 0.545 0.677 0.900 0.700 CB 0.970 11 residues pruned to eliminate duplicates Z: 16 21.806 1.791 0.963 0.832 0.933 0.600 CB 1.288 17 residues pruned to eliminate duplicates Z: 11 10.392 1.867 0.656 0.419 0.900 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 12 9.664 1.840 0.567 0.593 0.909 0.818 CB 1.017 Z: 6 3.490 1.659 0.101 0.720 0.800 0.800 CB 0.875 Z: 9 14.657 1.959 0.350 0.876 1.000 1.000 CB 1.424 10 residues pruned to eliminate duplicates Z: 8 6.693 1.462 0.714 0.845 0.714 0.714 CB 1.051 Z: 7 6.802 1.679 0.581 0.840 1.000 0.833 CB 0.781 Z: 10 4.718 1.542 0.326 0.389 0.778 0.333 CB 1.113 Z: 16 22.847 2.023 0.497 0.897 1.000 0.800 CB 1.394 16 residues pruned to eliminate duplicates Z: 16 17.543 1.856 0.706 0.874 0.933 0.733 CB 1.115 18 residues pruned to eliminate duplicates Z: 33 14.936 1.928 0.337 0.435 0.875 0.531 CB 1.252 28 residues pruned to eliminate duplicates Z: 8 4.129 1.812 0.126 0.438 0.714 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 15 14.497 1.807 0.382 0.696 0.929 0.786 CB 1.397 16 residues pruned to eliminate duplicates Z: 7 5.056 1.753 0.407 0.702 0.833 0.667 CB 0.836 7 residues pruned to eliminate duplicates 6 1.681 1.367 0.572 0.380 0.400 0.400 C 0.994 ? Z: 22 14.396 1.804 0.581 0.411 0.905 0.476 CB 1.337 23 residues pruned to eliminate duplicates Z: 9 9.013 1.855 0.044 0.815 1.000 1.000 CB 1.251 9 residues pruned to eliminate duplicates Z: 10 10.300 1.715 0.428 0.653 0.889 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 8 7.865 1.986 0.501 0.487 1.000 0.714 CB 1.010 15 residues pruned to eliminate duplicates Z: 6 2.498 1.326 0.257 0.767 1.000 0.600 CB 0.529 Z: 6 3.383 1.479 0.293 0.692 0.600 0.400 N 1.106 6 residues pruned to eliminate duplicates Z: 15 21.403 1.833 0.449 0.937 1.000 0.929 CB 1.498 15 residues pruned to eliminate duplicates Z: 11 4.862 1.588 0.483 0.303 0.800 0.500 N 1.016 Z: 8 3.253 1.543 0.423 0.249 0.714 0.429 N 1.047 Z: 26 13.739 1.859 0.438 0.416 0.880 0.400 CB 1.275 16 residues pruned to eliminate duplicates Z: 6 5.773 1.928 -0.189 0.860 1.000 1.000 CB 1.213 6 residues pruned to eliminate duplicates Z: 13 6.336 1.683 0.633 0.366 0.750 0.500 CB 1.025 Z: 14 11.371 1.751 0.618 0.595 0.923 0.615 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 15.227 1.799 0.467 0.870 1.000 0.778 CB 1.403 10 residues pruned to eliminate duplicates Z: 24 18.453 1.915 0.461 0.558 0.870 0.609 N 1.495 18 residues pruned to eliminate duplicates Z: 7 15.509 1.959 0.610 0.884 1.000 0.833 N 1.450 Z: 16 18.442 1.983 0.262 0.860 0.933 0.733 O 1.498 15 residues pruned to eliminate duplicates Z: 15 4.967 1.728 0.386 0.254 0.714 0.286 CB 1.029 15 residues pruned to eliminate duplicates Z: 6 3.377 2.049 -0.157 0.369 1.000 0.600 CB 1.007 Z: 13 9.019 1.815 0.587 0.553 0.750 0.667 CB 1.145 12 residues pruned to eliminate duplicates Z: 9 11.694 1.904 0.805 0.780 0.750 0.375 CB 1.253 9 residues pruned to eliminate duplicates Z: 10 6.880 1.793 0.298 0.852 1.000 1.000 CB 0.729 7 residues pruned to eliminate duplicates Z: 10 10.054 2.096 0.196 0.473 1.000 0.333 CB 1.374 16 residues pruned to eliminate duplicates Z: 11 7.392 1.817 0.633 0.773 0.900 0.800 CB 0.688 10 residues pruned to eliminate duplicates Z: 6 11.863 1.779 0.794 0.718 1.000 0.800 CB 1.365 Z: 10 13.214 1.604 0.780 0.862 1.000 1.000 CB 1.132 Z: 9 2.096 1.640 0.078 0.247 0.750 0.500 CB 0.748 9 residues pruned to eliminate duplicates Z: 10 7.364 1.917 0.555 0.613 1.000 0.667 CB 0.740 10 residues pruned to eliminate duplicates Z: 9 4.682 1.596 0.185 0.268 0.875 0.500 CB 1.302 9 residues pruned to eliminate duplicates Z: 17 19.199 1.930 0.527 0.831 0.875 0.812 CB 1.398 17 residues pruned to eliminate duplicates Z: 8 5.233 1.793 0.215 0.838 1.000 1.000 CB 0.678 8 residues pruned to eliminate duplicates Z: 9 4.114 1.603 0.745 0.289 0.625 0.375 N 1.055 9 residues pruned to eliminate duplicates Z: 11 13.494 1.737 0.354 0.872 1.000 0.900 CB 1.322 11 residues pruned to eliminate duplicates Z: 16 17.846 1.877 0.412 0.836 1.000 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 6 7.501 1.879 0.404 0.780 1.000 0.800 CB 0.993 Z: 6 3.536 1.441 0.576 0.298 1.000 0.400 CB 0.874 Z: 11 4.385 1.796 0.706 0.725 0.900 0.800 CB 0.411 6 residues pruned to eliminate duplicates Z: 6 6.697 1.820 0.509 0.828 1.000 0.800 O 0.821 Z: 9 7.035 1.696 0.515 0.431 1.000 0.750 N 1.040 8 residues pruned to eliminate duplicates Z: 6 2.139 1.583 0.245 0.488 0.800 0.600 N 0.615 Z: 7 8.060 1.670 0.843 0.878 1.000 0.667 N 0.775 6 residues pruned to eliminate duplicates Z: 8 5.303 1.615 0.206 0.752 1.000 0.714 CB 0.822 8 residues pruned to eliminate duplicates 6 -0.208 1.798 0.674 0.877 1.000 1.000 CB-0.022 ? Z: 7 2.067 1.650 0.568 0.352 0.500 0.333 N 0.766 7 1.902 1.477 0.068 0.248 0.667 0.500 CB 0.988 ? Z: 13 11.420 1.672 0.591 0.829 1.000 0.750 CB 0.932 13 residues pruned to eliminate duplicates Z: 6 4.304 1.668 0.240 0.610 0.800 0.600 CB 1.047 Z: 7 6.995 1.523 0.835 0.627 1.000 0.500 CB 0.907 Z: 15 15.385 1.799 0.432 0.850 0.929 0.786 N 1.274 15 residues pruned to eliminate duplicates Z: 7 7.464 1.545 0.885 0.481 1.000 0.667 CB 1.067 Z: 9 6.539 1.768 0.365 0.523 1.000 0.750 CB 0.936 9 residues pruned to eliminate duplicates Z: 18 8.512 1.570 0.065 0.830 0.882 0.706 CB 1.053 14 residues pruned to eliminate duplicates Z: 7 2.456 1.645 0.121 0.350 0.833 0.500 N 0.768 Z: 6 5.176 1.521 0.574 0.591 0.800 0.600 CA 1.108 Z: 9 6.949 1.684 0.112 0.768 1.000 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 12 22.312 2.021 0.844 0.890 1.000 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 6 6.318 1.674 0.801 0.829 1.000 1.000 CB 0.705 6 1.816 1.368 0.322 0.376 0.600 0.600 CB 0.854 ? Z: 7 5.418 1.717 -0.031 0.464 1.000 0.500 CB 1.380 Z: 20 8.490 1.655 0.502 0.347 0.947 0.474 CB 0.977 6 residues pruned to eliminate duplicates Z: 7 2.983 1.811 0.563 0.321 0.500 0.500 CB 1.049 Z: 14 21.695 1.920 0.484 0.899 1.000 0.769 CB 1.510 14 residues pruned to eliminate duplicates Z: 6 5.127 1.428 0.323 0.711 1.000 0.600 CB 1.002 4 residues pruned to eliminate duplicates Z: 23 9.660 1.768 0.209 0.482 0.864 0.773 CB 1.136 23 residues pruned to eliminate duplicates Z: 12 10.702 1.700 0.789 0.786 1.000 0.727 CB 0.825 21 residues pruned to eliminate duplicates Z: 7 5.073 1.486 0.576 0.613 0.833 0.667 CB 0.954 6 residues pruned to eliminate duplicates Z: 20 14.637 1.841 0.677 0.701 0.895 0.579 CB 1.012 20 residues pruned to eliminate duplicates Z: 26 12.558 1.785 0.575 0.434 0.840 0.360 CB 1.139 34 residues pruned to eliminate duplicates 6 1.845 1.299 0.264 0.669 0.600 0.400 CB 0.716 ? Z: 6 2.576 1.489 0.917 0.292 0.800 0.400 CB 0.637 6 residues pruned to eliminate duplicates Z: 6 3.850 1.443 0.134 0.644 0.800 0.400 N 1.150 6 residues pruned to eliminate duplicates Z: 6 6.709 1.564 0.976 0.560 1.000 0.400 CB 0.916 Z: 7 2.528 1.139 0.383 0.485 0.833 0.500 N 0.798 Z: 12 7.823 1.597 0.242 0.737 0.909 0.818 CB 1.058 12 residues pruned to eliminate duplicates Z: 12 10.562 1.725 0.270 0.888 1.000 0.909 CB 1.047 12 residues pruned to eliminate duplicates Z: 8 4.300 1.459 0.526 0.422 0.857 0.714 CB 0.924 Z: 7 2.083 1.326 0.495 0.277 0.667 0.667 CB 0.829 Z: 6 3.116 1.676 0.296 0.579 0.600 0.400 N 0.990 Z: 8 3.704 1.567 0.590 0.233 0.857 0.429 N 0.894 Z: 8 2.565 1.323 1.195 0.120 0.571 0.286 C 0.942 Z: 17 13.930 1.616 0.831 0.610 0.875 0.438 N 1.213 17 residues pruned to eliminate duplicates Z: 10 10.294 1.491 0.923 0.832 0.889 0.556 CB 1.011 9 residues pruned to eliminate duplicates 6 1.474 1.121 0.358 0.466 1.000 0.600 CB 0.448 ? Z: 7 2.481 1.408 -0.124 0.495 1.000 0.667 CB 0.826 Z: 7 4.468 1.477 0.334 0.484 0.833 0.667 CB 1.129 7 residues pruned to eliminate duplicates Z: 11 6.539 1.708 0.195 0.363 0.900 0.500 CB 1.304 Z: 26 8.972 1.752 0.357 0.307 0.800 0.480 N 1.170 31 residues pruned to eliminate duplicates Z: 7 8.509 1.603 0.462 0.877 1.000 0.833 N 1.077 7 residues pruned to eliminate duplicates 6 1.331 1.185 0.664 0.261 0.400 0.200 N 0.991 ? Z: 9 6.396 1.728 0.481 0.324 0.750 0.500 CB 1.429 Z: 7 3.802 1.200 0.611 0.549 0.833 0.500 N 0.918 Z: 6 3.437 1.423 0.265 0.751 0.800 0.800 O 0.854 Z: 6 3.180 1.540 0.473 0.552 1.000 0.400 CB 0.595 Z: 6 2.680 1.428 0.328 0.500 0.800 0.600 N 0.790 6 residues pruned to eliminate duplicates Z: 6 3.075 1.412 0.966 0.789 0.800 0.200 CB 0.480 Z: 11 6.949 1.534 0.747 0.740 0.800 0.700 CB 0.827 Z: 6 3.642 1.383 0.231 0.466 1.000 0.800 O 0.991 Z: 6 2.923 1.346 0.766 0.370 0.600 0.400 N 1.054 Z: 6 3.743 1.296 0.595 0.604 1.000 0.400 CB 0.734 Z: 19 8.008 1.692 0.060 0.581 0.833 0.833 CB 1.169 13 residues pruned to eliminate duplicates Z: 7 4.551 1.630 0.631 0.435 0.667 0.167 N 1.121 8 1.796 1.305 0.481 0.207 0.571 0.286 CB 0.870 ? Z: 25 12.517 1.655 0.537 0.492 0.917 0.417 CB 1.105 45 residues pruned to eliminate duplicates 8 1.616 1.602 0.146 0.199 0.429 0.429 N 1.110 ? Z: 6 3.004 1.448 0.314 0.374 0.800 0.400 CB 1.010 Z: 11 5.021 1.727 0.521 0.259 0.800 0.400 CB 0.996 Z: 21 8.506 1.696 0.508 0.354 0.750 0.600 CB 1.161 8 residues pruned to eliminate duplicates Z: 11 7.637 1.499 0.587 0.718 0.900 0.500 CB 0.926 11 residues pruned to eliminate duplicates 6 1.929 1.757 -0.388 0.582 0.800 0.600 CB 0.928 ? Using tripeptides from previous cycle as seeds Z: 6 5.832 1.587 0.765 0.583 1.000 0.400 CB 0.860 6 residues pruned to eliminate duplicates Z: 10 7.235 1.688 0.553 0.485 0.889 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 7 5.259 1.466 0.355 0.372 1.000 0.333 O 1.240 Z: 6 2.003 1.465 0.635 0.227 0.600 0.200 CA 0.858 3 residues pruned to eliminate duplicates Z: 15 19.660 1.931 0.539 0.706 1.000 0.857 CB 1.466 18 residues pruned to eliminate duplicates Z: 16 16.738 1.724 0.455 0.788 1.000 0.933 N 1.338 16 residues pruned to eliminate duplicates Z: 21 9.560 1.692 0.331 0.419 0.750 0.550 CB 1.377 21 residues pruned to eliminate duplicates Z: 13 14.189 1.991 0.559 0.541 0.833 0.500 N 1.521 16 residues pruned to eliminate duplicates Z: 12 21.736 1.970 0.615 0.872 1.000 0.636 CB 1.502 12 residues pruned to eliminate duplicates Z: 18 16.836 1.970 0.527 0.645 0.824 0.529 CB 1.439 18 residues pruned to eliminate duplicates Z: 18 19.209 1.887 0.478 0.744 0.941 0.765 CB 1.427 19 residues pruned to eliminate duplicates Z: 15 21.105 1.806 0.538 0.911 1.000 0.929 N 1.438 15 residues pruned to eliminate duplicates Z: 19 17.189 1.883 0.475 0.674 0.889 0.778 CB 1.398 19 residues pruned to eliminate duplicates Z: 16 19.750 1.978 0.369 0.756 1.000 0.800 CB 1.499 16 residues pruned to eliminate duplicates Z: 18 20.332 1.960 0.480 0.762 0.941 0.706 CB 1.431 18 residues pruned to eliminate duplicates Z: 20 14.604 1.847 0.280 0.640 1.000 0.842 CB 1.244 20 residues pruned to eliminate duplicates Z: 18 13.582 1.879 0.163 0.739 0.882 0.706 CB 1.379 18 residues pruned to eliminate duplicates Z: 13 7.849 1.488 0.195 0.619 0.917 0.583 O 1.243 12 residues pruned to eliminate duplicates Z: 8 7.993 1.636 0.371 0.892 1.000 0.857 CB 0.968 8 residues pruned to eliminate duplicates Z: 13 7.194 1.524 0.310 0.614 0.917 0.583 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 10.163 1.569 0.460 0.911 1.000 0.889 CB 1.048 13 residues pruned to eliminate duplicates Z: 9 11.418 1.718 0.455 0.841 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 12 9.433 1.665 0.446 0.899 0.909 0.909 N 0.929 8 residues pruned to eliminate duplicates Z: 11 9.165 1.612 0.673 0.851 0.800 0.700 CB 0.994 11 residues pruned to eliminate duplicates Z: 15 7.771 1.628 0.582 0.738 0.929 0.714 CB 0.701 15 residues pruned to eliminate duplicates Z: 11 7.595 1.607 0.709 0.675 0.800 0.500 CB 0.930 11 residues pruned to eliminate duplicates Z: 10 9.366 1.694 0.487 0.648 1.000 0.556 CB 1.079 10 residues pruned to eliminate duplicates Z: 17 16.703 1.977 0.453 0.604 0.938 0.750 CB 1.404 23 residues pruned to eliminate duplicates Z: 12 14.152 2.010 0.562 0.646 0.909 0.818 CB 1.305 12 residues pruned to eliminate duplicates Z: 16 12.007 1.911 0.275 0.601 0.867 0.800 CB 1.334 16 residues pruned to eliminate duplicates Z: 19 19.258 1.874 0.654 0.606 0.944 0.833 CB 1.402 33 residues pruned to eliminate duplicates Z: 13 19.106 1.980 0.605 0.705 1.000 0.917 CB 1.440 13 residues pruned to eliminate duplicates Z: 14 10.304 1.827 0.784 0.457 0.923 0.692 CB 0.993 14 residues pruned to eliminate duplicates Z: 19 21.115 1.918 0.669 0.697 1.000 0.778 CB 1.299 19 residues pruned to eliminate duplicates Z: 16 16.160 1.911 0.888 0.495 0.933 0.800 CB 1.246 16 residues pruned to eliminate duplicates Z: 22 14.022 1.786 0.620 0.486 0.857 0.667 CB 1.252 30 residues pruned to eliminate duplicates Z: 19 14.971 1.865 0.691 0.532 0.833 0.722 CB 1.301 19 residues pruned to eliminate duplicates Z: 15 16.642 1.953 0.995 0.532 0.929 0.714 CB 1.191 15 residues pruned to eliminate duplicates Z: 17 14.944 1.912 0.813 0.564 0.938 0.625 CB 1.080 17 residues pruned to eliminate duplicates Z: 20 22.103 1.941 0.731 0.637 1.000 0.737 CB 1.328 20 residues pruned to eliminate duplicates Z: 16 22.037 1.843 0.618 0.880 1.000 0.533 N 1.383 16 residues pruned to eliminate duplicates Z: 17 12.827 1.862 0.687 0.481 0.812 0.500 N 1.281 17 residues pruned to eliminate duplicates Z: 19 21.021 1.953 0.880 0.634 0.944 0.556 CB 1.261 19 residues pruned to eliminate duplicates Z: 19 16.025 1.885 0.757 0.596 0.889 0.556 CB 1.171 19 residues pruned to eliminate duplicates Z: 21 24.520 1.865 0.764 0.692 1.000 0.900 CB 1.399 20 residues pruned to eliminate duplicates Z: 9 8.953 1.499 0.915 0.478 0.875 0.375 O 1.289 7 residues pruned to eliminate duplicates Z: 7 10.215 1.739 0.737 0.484 1.000 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 7 9.418 1.497 0.897 0.798 1.000 0.833 N 1.043 7 residues pruned to eliminate duplicates Z: 11 13.903 1.699 0.771 0.643 1.000 0.500 N 1.278 8 residues pruned to eliminate duplicates Z: 6 9.836 1.577 1.120 0.694 1.000 0.400 CB 1.102 6 residues pruned to eliminate duplicates Z: 9 16.767 1.907 0.913 0.512 1.000 0.125 CB 1.606 9 residues pruned to eliminate duplicates Z: 8 7.768 1.529 0.748 0.503 0.857 0.429 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 5.088 1.562 0.306 0.469 0.900 0.100 CB 0.905 Z: 6 3.568 1.559 0.304 0.565 0.800 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 9 10.661 2.072 0.406 0.598 1.000 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 9.407 1.974 0.271 0.567 1.000 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 13 6.941 1.796 0.293 0.465 0.917 0.583 CB 0.975 12 residues pruned to eliminate duplicates Z: 7 6.725 1.706 0.728 0.359 0.833 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 6.000 2.139 0.470 0.443 0.667 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 13 8.874 1.828 0.615 0.478 0.833 0.417 CB 1.065 23 residues pruned to eliminate duplicates Z: 11 9.080 1.815 0.368 0.781 0.900 0.700 CB 1.002 11 residues pruned to eliminate duplicates Z: 11 11.940 1.904 0.349 0.564 1.000 0.300 CB 1.382 7 residues pruned to eliminate duplicates Z: 9 6.748 1.933 0.390 0.731 0.750 0.625 CB 0.962 9 residues pruned to eliminate duplicates Z: 10 8.859 1.962 0.199 0.773 1.000 0.556 CB 0.987 10 residues pruned to eliminate duplicates Z: 13 9.039 1.785 0.342 0.461 0.833 0.250 CB 1.361 12 residues pruned to eliminate duplicates Z: 7 6.632 2.135 0.216 0.785 0.833 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 17 10.933 1.636 0.498 0.561 0.938 0.500 CB 1.120 12 residues pruned to eliminate duplicates Z: 12 10.402 1.755 0.357 0.795 0.909 0.818 CB 1.118 12 residues pruned to eliminate duplicates Z: 11 9.020 1.880 0.280 0.652 1.000 0.600 CB 1.029 11 residues pruned to eliminate duplicates Z: 15 6.504 1.753 0.418 0.532 0.857 0.571 CB 0.791 15 residues pruned to eliminate duplicates Z: 13 9.422 1.809 0.833 0.625 0.833 0.500 CB 0.875 13 residues pruned to eliminate duplicates Z: 16 8.601 1.697 0.410 0.535 0.800 0.400 CB 1.120 16 residues pruned to eliminate duplicates Z: 8 3.175 1.279 0.731 0.312 0.857 0.571 N 0.779 Z: 12 15.440 1.750 0.455 0.882 0.909 0.727 CB 1.456 12 residues pruned to eliminate duplicates Z: 9 9.762 1.708 0.408 0.733 0.750 0.625 N 1.551 9 residues pruned to eliminate duplicates Z: 13 11.310 1.754 0.538 0.584 0.833 0.667 N 1.340 13 residues pruned to eliminate duplicates Z: 11 13.493 1.787 0.637 0.691 0.900 0.700 CB 1.361 11 residues pruned to eliminate duplicates Z: 11 13.188 1.753 0.530 0.703 0.900 0.700 CB 1.435 11 residues pruned to eliminate duplicates Z: 10 10.078 1.827 0.477 0.716 0.778 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 20 11.920 1.722 0.546 0.561 0.895 0.632 CB 1.082 20 residues pruned to eliminate duplicates Z: 15 11.614 1.710 0.445 0.645 0.929 0.571 CB 1.182 15 residues pruned to eliminate duplicates Z: 20 15.615 1.709 0.546 0.607 0.947 0.737 CB 1.293 22 residues pruned to eliminate duplicates Z: 14 14.111 1.703 0.359 0.868 1.000 1.000 CB 1.236 14 residues pruned to eliminate duplicates Z: 20 12.889 1.700 0.378 0.588 0.947 0.632 CB 1.225 20 residues pruned to eliminate duplicates Z: 8 2.552 1.704 0.319 0.290 0.714 0.286 CB 0.760 8 residues pruned to eliminate duplicates Z: 7 4.080 1.642 0.173 0.324 0.833 0.500 CB 1.259 Z: 9 3.480 1.560 0.060 0.499 0.750 0.750 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 5.845 2.007 0.241 0.223 0.889 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 10.261 2.134 0.283 0.516 0.900 0.800 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 10.647 2.177 0.274 0.577 0.889 0.889 CB 1.336 10 residues pruned to eliminate duplicates Z: 14 11.533 2.057 0.155 0.482 1.000 0.769 CB 1.371 20 residues pruned to eliminate duplicates Z: 8 9.063 1.965 0.088 0.797 1.000 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 12 8.656 2.003 0.229 0.416 1.000 0.818 CB 1.158 12 residues pruned to eliminate duplicates Z: 17 13.612 1.976 0.464 0.483 0.938 0.562 N 1.277 17 residues pruned to eliminate duplicates Z: 16 11.304 1.960 0.351 0.428 1.000 0.600 CB 1.188 16 residues pruned to eliminate duplicates Z: 13 11.304 2.041 0.255 0.555 0.833 0.833 CB 1.449 13 residues pruned to eliminate duplicates Z: 17 12.152 1.949 0.516 0.511 0.875 0.625 CB 1.162 16 residues pruned to eliminate duplicates Z: 13 13.072 1.973 0.451 0.774 1.000 0.667 CB 1.034 18 residues pruned to eliminate duplicates Z: 13 15.484 1.985 0.537 0.872 1.000 0.833 CB 1.068 13 residues pruned to eliminate duplicates Z: 10 5.612 1.724 0.463 0.532 0.778 0.444 CB 0.924 10 residues pruned to eliminate duplicates Z: 19 17.650 2.044 0.434 0.690 1.000 0.722 CB 1.193 21 residues pruned to eliminate duplicates Z: 8 12.560 1.917 0.664 0.804 1.000 0.857 CB 1.141 7 residues pruned to eliminate duplicates Z: 14 17.182 1.743 0.635 0.762 1.000 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 21 20.089 1.962 0.501 0.615 0.950 0.750 CB 1.441 21 residues pruned to eliminate duplicates Z: 12 21.974 2.102 0.562 0.873 1.000 0.818 CB 1.470 12 residues pruned to eliminate duplicates Z: 12 20.972 2.073 0.553 0.874 1.000 0.545 CB 1.430 12 residues pruned to eliminate duplicates Z: 18 15.759 1.916 0.788 0.518 0.882 0.529 CB 1.242 19 residues pruned to eliminate duplicates Z: 12 27.520 2.101 0.822 0.885 1.000 0.818 CB 1.565 12 residues pruned to eliminate duplicates Z: 13 26.273 2.051 0.780 0.872 1.000 0.917 CB 1.514 13 residues pruned to eliminate duplicates Z: 19 20.646 2.100 0.436 0.629 0.944 0.778 CB 1.514 19 residues pruned to eliminate duplicates Z: 14 21.919 1.980 0.637 0.887 1.000 0.923 CB 1.352 14 residues pruned to eliminate duplicates Z: 30 18.605 1.934 0.589 0.352 0.897 0.448 CB 1.471 17 residues pruned to eliminate duplicates Z: 12 22.827 2.069 0.681 0.855 1.000 0.818 N 1.460 12 residues pruned to eliminate duplicates Z: 21 18.297 1.966 0.575 0.558 0.900 0.550 CB 1.388 21 residues pruned to eliminate duplicates Z: 21 19.478 1.998 0.454 0.587 0.950 0.750 CB 1.452 21 residues pruned to eliminate duplicates Z: 21 16.934 1.890 0.539 0.603 0.850 0.650 CB 1.389 21 residues pruned to eliminate duplicates Z: 24 15.635 1.947 0.460 0.559 0.783 0.522 CB 1.384 33 residues pruned to eliminate duplicates Z: 6 4.204 2.124 0.010 0.508 0.800 0.600 CB 1.086 6 residues pruned to eliminate duplicates Z: 21 9.772 1.951 0.285 0.397 0.850 0.450 CB 1.144 21 residues pruned to eliminate duplicates Z: 13 5.993 2.020 0.293 0.400 0.750 0.333 CB 0.982 13 residues pruned to eliminate duplicates Z: 27 10.268 1.985 0.302 0.306 0.808 0.385 CB 1.197 27 residues pruned to eliminate duplicates Z: 17 7.895 1.988 0.160 0.383 0.938 0.562 CB 1.034 17 residues pruned to eliminate duplicates Z: 13 5.870 2.048 0.131 0.391 0.833 0.417 CB 0.984 13 residues pruned to eliminate duplicates Z: 22 10.496 1.926 0.184 0.405 0.952 0.619 CB 1.165 22 residues pruned to eliminate duplicates Z: 20 8.282 1.863 0.400 0.334 0.842 0.368 CB 1.038 20 residues pruned to eliminate duplicates Z: 16 5.565 1.700 0.612 0.236 0.667 0.200 N 1.068 16 residues pruned to eliminate duplicates Z: 11 8.189 1.862 0.412 0.345 0.900 0.400 CB 1.295 11 residues pruned to eliminate duplicates Z: 43 21.952 1.961 0.571 0.469 0.905 0.548 CB 1.254 43 residues pruned to eliminate duplicates Z: 12 8.180 1.994 0.239 0.322 0.909 0.455 CB 1.336 12 residues pruned to eliminate duplicates Z: 15 10.583 1.884 0.487 0.396 0.929 0.357 CB 1.214 15 residues pruned to eliminate duplicates Z: 33 15.673 1.902 0.426 0.421 0.938 0.562 CB 1.183 33 residues pruned to eliminate duplicates Z: 22 8.351 1.859 0.406 0.441 0.810 0.524 CB 0.915 22 residues pruned to eliminate duplicates Z: 19 7.763 1.883 0.318 0.339 0.778 0.389 CB 1.130 19 residues pruned to eliminate duplicates Z: 32 14.125 1.896 0.377 0.424 0.839 0.516 CB 1.254 32 residues pruned to eliminate duplicates Z: 19 8.540 1.840 0.357 0.384 0.833 0.333 CB 1.095 19 residues pruned to eliminate duplicates Z: 21 12.720 1.872 0.332 0.483 0.900 0.500 N 1.290 21 residues pruned to eliminate duplicates Z: 10 6.527 1.761 0.702 0.802 0.667 0.444 N 0.836 9 residues pruned to eliminate duplicates Z: 10 18.974 1.982 0.766 0.769 1.000 0.556 N 1.424 11 residues pruned to eliminate duplicates Z: 12 16.455 1.842 0.469 0.832 1.000 0.727 CB 1.377 11 residues pruned to eliminate duplicates Z: 13 17.047 1.840 0.585 0.813 0.917 0.833 CB 1.402 13 residues pruned to eliminate duplicates Z: 9 4.826 1.875 0.096 0.271 0.875 0.375 CB 1.230 9 residues pruned to eliminate duplicates Z: 8 7.244 1.987 0.357 0.427 0.857 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 14 5.565 1.628 0.319 0.340 0.769 0.385 CB 1.113 9 residues pruned to eliminate duplicates Z: 7 4.407 1.192 0.842 0.398 1.000 0.333 CA 0.912 7 residues pruned to eliminate duplicates Z: 17 7.914 1.662 0.416 0.377 0.875 0.375 CB 1.096 18 residues pruned to eliminate duplicates Z: 8 6.152 1.408 0.567 0.647 1.000 0.857 O 0.919 6 residues pruned to eliminate duplicates Z: 13 12.712 1.566 0.680 0.736 0.917 0.333 CB 1.231 13 residues pruned to eliminate duplicates Z: 7 2.523 1.543 0.432 0.552 0.667 0.167 N 0.664 Z: 12 12.324 1.634 0.358 0.847 1.000 0.636 CB 1.243 19 residues pruned to eliminate duplicates Z: 8 4.156 1.597 0.251 0.712 0.714 0.571 N 0.908 8 residues pruned to eliminate duplicates Z: 15 9.733 1.680 0.310 0.668 0.786 0.571 N 1.288 15 residues pruned to eliminate duplicates Z: 17 7.258 1.666 0.255 0.440 0.750 0.625 CB 1.231 17 residues pruned to eliminate duplicates Z: 15 12.509 1.687 0.482 0.725 0.857 0.786 CB 1.274 15 residues pruned to eliminate duplicates Z: 9 3.483 1.485 0.465 0.370 0.625 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 18 6.002 1.722 0.296 0.348 0.647 0.471 CB 1.189 10 residues pruned to eliminate duplicates Z: 16 25.120 2.024 0.650 0.901 1.000 0.933 CB 1.386 16 residues pruned to eliminate duplicates Z: 14 26.323 2.133 0.573 0.832 1.000 0.769 CB 1.634 14 residues pruned to eliminate duplicates Z: 25 17.501 1.976 0.492 0.571 0.917 0.667 CB 1.235 25 residues pruned to eliminate duplicates Z: 22 19.111 2.013 0.483 0.678 0.905 0.619 CB 1.311 22 residues pruned to eliminate duplicates Z: 13 27.008 2.220 0.747 0.834 1.000 0.917 CB 1.508 13 residues pruned to eliminate duplicates Z: 12 24.139 2.126 0.762 0.784 1.000 0.909 CB 1.513 12 residues pruned to eliminate duplicates Z: 13 26.810 2.177 0.953 0.855 1.000 1.000 CB 1.343 13 residues pruned to eliminate duplicates Z: 21 19.316 1.979 0.486 0.600 0.900 0.750 CB 1.484 23 residues pruned to eliminate duplicates Z: 16 25.356 2.031 0.595 0.895 1.000 0.867 CB 1.449 16 residues pruned to eliminate duplicates Z: 14 25.445 2.131 0.648 0.831 1.000 0.769 CB 1.510 14 residues pruned to eliminate duplicates Z: 25 19.215 2.016 0.416 0.650 0.917 0.583 CB 1.304 25 residues pruned to eliminate duplicates Z: 25 17.915 2.019 0.450 0.579 0.792 0.542 CB 1.462 25 residues pruned to eliminate duplicates Z: 15 9.803 1.858 0.285 0.436 0.857 0.357 CB 1.368 15 residues pruned to eliminate duplicates Z: 21 16.206 1.938 0.661 0.611 0.850 0.700 CB 1.192 21 residues pruned to eliminate duplicates Z: 8 10.976 1.825 0.605 0.732 0.857 0.857 CB 1.341 8 residues pruned to eliminate duplicates Z: 23 22.694 2.010 0.508 0.680 0.909 0.727 CB 1.488 23 residues pruned to eliminate duplicates Z: 12 7.600 1.786 0.302 0.427 0.909 0.455 CB 1.169 12 residues pruned to eliminate duplicates Z: 32 17.058 1.838 0.508 0.473 0.806 0.484 CB 1.409 23 residues pruned to eliminate duplicates Z: 7 4.376 1.496 0.497 0.332 1.000 0.667 N 0.959 7 residues pruned to eliminate duplicates Z: 12 12.235 1.829 0.651 0.512 0.909 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 22 14.991 1.902 0.562 0.536 0.857 0.476 N 1.240 22 residues pruned to eliminate duplicates Z: 10 8.804 1.722 0.701 0.545 0.889 0.556 CB 1.079 12 residues pruned to eliminate duplicates Z: 7 9.028 1.923 0.191 0.880 1.000 1.000 CB 1.167 7 residues pruned to eliminate duplicates Z: 9 10.851 1.968 0.610 0.564 0.875 0.500 CB 1.300 8 residues pruned to eliminate duplicates Z: 8 11.276 1.761 0.383 0.786 1.000 0.571 CB 1.361 8 residues pruned to eliminate duplicates Z: 8 10.401 2.009 0.862 0.551 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 10.040 1.981 0.375 0.532 1.000 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 11 9.616 1.789 0.209 0.823 1.000 0.600 CB 1.063 11 residues pruned to eliminate duplicates Z: 8 8.280 1.850 0.680 0.713 0.714 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 11 10.767 1.831 0.442 0.842 1.000 0.700 CB 0.961 11 residues pruned to eliminate duplicates Z: 13 9.808 1.830 0.373 0.613 0.917 0.750 CB 1.105 14 residues pruned to eliminate duplicates Z: 10 11.050 1.777 0.738 0.797 0.889 0.667 CB 1.034 10 residues pruned to eliminate duplicates Z: 19 12.602 1.817 0.547 0.528 0.833 0.667 CB 1.234 11 residues pruned to eliminate duplicates Z: 15 11.206 1.644 0.785 0.849 0.929 0.857 CB 0.815 15 residues pruned to eliminate duplicates Z: 11 9.128 1.786 0.926 0.803 0.900 0.600 CB 0.716 11 residues pruned to eliminate duplicates Z: 7 6.547 1.675 0.657 0.748 0.833 0.500 CB 0.926 8 residues pruned to eliminate duplicates Z: 14 12.922 1.759 0.759 0.852 1.000 0.692 CB 0.857 14 residues pruned to eliminate duplicates Z: 15 14.667 1.666 0.766 0.853 1.000 0.857 CB 0.985 15 residues pruned to eliminate duplicates Z: 15 11.638 1.697 0.818 0.757 0.929 0.643 CB 0.863 15 residues pruned to eliminate duplicates 9 1.917 1.501 0.234 0.301 0.500 0.375 CB 0.914 ? Z: 8 2.225 1.397 0.309 0.649 0.429 0.286 N 0.933 6 residues pruned to eliminate duplicates Z: 8 8.403 1.853 0.359 0.530 1.000 0.429 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 2.923 1.414 0.485 0.390 0.600 0.400 O 1.166 Z: 6 3.587 1.688 0.295 0.339 0.800 0.200 CB 1.093 Z: 7 7.596 1.851 0.679 0.489 0.833 0.833 CB 1.211 6 residues pruned to eliminate duplicates Z: 8 5.784 1.690 0.426 0.421 0.857 0.429 CB 1.149 7 residues pruned to eliminate duplicates Z: 15 11.675 1.862 0.502 0.654 0.786 0.643 CB 1.231 15 residues pruned to eliminate duplicates Z: 15 11.699 1.858 0.233 0.704 0.786 0.643 N 1.443 15 residues pruned to eliminate duplicates Z: 7 8.738 2.011 0.606 0.634 0.667 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 9 6.457 1.889 0.167 0.739 0.625 0.625 N 1.337 9 residues pruned to eliminate duplicates Z: 10 8.126 1.912 0.122 0.610 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 19 8.343 1.878 0.378 0.349 0.778 0.222 CB 1.150 16 residues pruned to eliminate duplicates Z: 16 10.495 1.778 0.509 0.680 0.933 0.667 CB 0.917 16 residues pruned to eliminate duplicates Z: 23 9.904 1.940 0.288 0.429 0.864 0.591 CB 1.053 23 residues pruned to eliminate duplicates Z: 25 13.313 1.937 0.324 0.434 0.958 0.667 CB 1.184 25 residues pruned to eliminate duplicates Z: 21 12.609 1.942 0.358 0.436 0.900 0.600 CB 1.269 21 residues pruned to eliminate duplicates Z: 14 13.478 1.977 0.516 0.549 0.923 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 20 11.359 1.951 0.307 0.519 0.895 0.632 CB 1.120 20 residues pruned to eliminate duplicates Z: 24 9.657 1.928 0.169 0.403 0.957 0.522 CB 1.034 24 residues pruned to eliminate duplicates Z: 35 12.939 1.906 0.266 0.402 0.853 0.559 CB 1.196 35 residues pruned to eliminate duplicates Z: 22 12.445 1.955 0.325 0.480 0.857 0.619 CB 1.248 22 residues pruned to eliminate duplicates Z: 33 13.274 1.937 0.325 0.425 0.844 0.500 CB 1.171 33 residues pruned to eliminate duplicates Z: 10 6.354 2.047 0.052 0.430 0.889 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 6.328 1.996 0.267 0.451 0.889 0.444 CB 0.986 10 residues pruned to eliminate duplicates Z: 34 14.190 1.947 0.352 0.396 0.939 0.545 CB 1.115 34 residues pruned to eliminate duplicates Z: 7 2.656 1.909 0.225 0.311 0.667 0.500 CB 0.857 7 residues pruned to eliminate duplicates Z: 7 3.129 2.046 -0.092 0.265 0.833 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 9 3.999 2.006 0.071 0.409 0.875 0.625 CB 0.827 9 residues pruned to eliminate duplicates Z: 14 5.363 2.023 -0.065 0.302 0.923 0.538 CB 1.062 14 residues pruned to eliminate duplicates Z: 16 8.979 1.778 0.671 0.253 0.867 0.533 CB 1.196 13 residues pruned to eliminate duplicates Z: 17 16.244 1.958 0.165 0.869 0.938 0.688 CB 1.387 17 residues pruned to eliminate duplicates Z: 28 11.254 1.798 0.385 0.498 0.778 0.481 CB 1.120 28 residues pruned to eliminate duplicates Z: 9 10.902 1.997 0.354 0.739 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 17 21.791 1.952 0.402 0.921 1.000 0.875 CB 1.402 17 residues pruned to eliminate duplicates Z: 12 9.735 1.874 0.447 0.476 0.818 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 25 18.554 1.929 0.349 0.741 0.917 0.750 CB 1.279 25 residues pruned to eliminate duplicates Z: 19 19.532 1.990 0.510 0.760 0.889 0.611 CB 1.368 19 residues pruned to eliminate duplicates Z: 19 14.476 1.871 0.646 0.558 0.944 0.444 CB 1.109 17 residues pruned to eliminate duplicates Z: 16 19.926 1.949 0.494 0.895 1.000 0.733 CB 1.267 16 residues pruned to eliminate duplicates Z: 29 18.297 1.811 0.531 0.658 0.929 0.679 CB 1.159 29 residues pruned to eliminate duplicates Z: 26 22.299 1.910 0.621 0.767 0.920 0.800 CB 1.236 26 residues pruned to eliminate duplicates Z: 27 18.472 1.876 0.425 0.712 0.923 0.692 CB 1.211 27 residues pruned to eliminate duplicates Z: 19 22.002 1.969 0.680 0.763 0.889 0.611 CB 1.397 19 residues pruned to eliminate duplicates Z: 18 24.566 2.019 0.676 0.789 0.941 0.647 CB 1.451 18 residues pruned to eliminate duplicates Z: 30 18.763 1.828 0.723 0.632 0.897 0.483 CB 1.090 26 residues pruned to eliminate duplicates Z: 17 22.761 1.948 0.821 0.862 0.938 0.750 N 1.256 20 residues pruned to eliminate duplicates Z: 18 21.728 1.961 0.981 0.782 0.941 0.529 CB 1.124 18 residues pruned to eliminate duplicates Z: 15 7.783 1.782 0.471 0.419 0.786 0.357 CB 1.099 15 residues pruned to eliminate duplicates Z: 26 21.413 1.940 0.602 0.695 0.960 0.560 CB 1.200 26 residues pruned to eliminate duplicates Z: 6 5.330 1.835 0.188 0.595 1.000 0.400 CB 0.999 6 residues pruned to eliminate duplicates Z: 21 15.484 1.911 0.637 0.510 0.900 0.500 N 1.218 20 residues pruned to eliminate duplicates Z: 6 3.805 1.549 0.157 0.349 1.000 0.600 CB 1.118 6 residues pruned to eliminate duplicates Z: 19 7.978 1.702 0.432 0.328 0.889 0.500 CB 1.048 19 residues pruned to eliminate duplicates Z: 30 10.164 1.756 0.443 0.367 0.793 0.448 CB 1.083 30 residues pruned to eliminate duplicates Z: 32 21.303 1.883 0.516 0.572 0.935 0.516 CB 1.336 32 residues pruned to eliminate duplicates Z: 34 19.127 1.856 0.692 0.568 0.909 0.606 CB 1.092 34 residues pruned to eliminate duplicates Z: 38 21.001 1.841 0.613 0.557 0.919 0.541 CB 1.197 37 residues pruned to eliminate duplicates Z: 7 10.749 1.872 0.744 0.629 0.833 0.667 CB 1.429 7 residues pruned to eliminate duplicates Z: 13 7.962 1.637 0.446 0.500 0.917 0.417 N 1.059 24 residues pruned to eliminate duplicates Z: 14 11.755 1.777 0.496 0.736 0.846 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 9 5.598 1.840 0.562 0.280 0.750 0.625 CB 1.177 9 residues pruned to eliminate duplicates Z: 14 6.983 1.704 0.750 0.245 0.769 0.231 N 1.133 14 residues pruned to eliminate duplicates Z: 7 2.922 1.714 0.368 0.214 0.667 0.333 CB 1.068 13 residues pruned to eliminate duplicates Z: 11 8.473 1.743 0.529 0.463 0.900 0.500 N 1.160 11 residues pruned to eliminate duplicates Z: 13 8.292 1.815 0.440 0.478 0.833 0.667 CB 1.124 13 residues pruned to eliminate duplicates Z: 14 10.775 1.785 0.552 0.516 0.846 0.462 CB 1.254 14 residues pruned to eliminate duplicates Z: 18 11.771 1.792 0.311 0.522 1.000 0.529 CB 1.189 18 residues pruned to eliminate duplicates Z: 16 14.180 1.782 0.568 0.469 1.000 0.533 CB 1.352 16 residues pruned to eliminate duplicates Z: 21 11.762 1.774 0.533 0.405 0.900 0.350 CB 1.187 21 residues pruned to eliminate duplicates Z: 14 13.249 1.876 0.493 0.397 1.000 0.462 N 1.463 14 residues pruned to eliminate duplicates Z: 12 14.271 1.924 0.801 0.403 1.000 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 13 14.799 1.868 0.841 0.430 1.000 0.667 N 1.336 13 residues pruned to eliminate duplicates Z: 15 10.161 1.744 0.488 0.391 0.929 0.571 N 1.265 15 residues pruned to eliminate duplicates Z: 14 12.488 1.797 0.569 0.503 1.000 0.538 N 1.224 14 residues pruned to eliminate duplicates Z: 13 10.092 1.794 0.544 0.357 0.917 0.417 CB 1.338 13 residues pruned to eliminate duplicates Z: 23 15.505 1.798 0.660 0.322 0.955 0.545 N 1.411 23 residues pruned to eliminate duplicates Z: 14 9.889 1.780 0.565 0.376 0.846 0.615 N 1.329 14 residues pruned to eliminate duplicates Z: 15 10.141 1.780 0.588 0.426 0.857 0.357 N 1.208 15 residues pruned to eliminate duplicates Z: 34 13.849 1.807 0.351 0.488 0.848 0.576 CB 1.178 34 residues pruned to eliminate duplicates Z: 6 5.949 1.632 0.444 0.531 0.800 0.400 CB 1.369 Z: 6 4.182 1.523 0.381 0.497 0.800 0.600 O 1.115 6 residues pruned to eliminate duplicates Z: 9 4.878 1.734 0.022 0.694 1.000 0.750 CB 0.815 8 residues pruned to eliminate duplicates Z: 6 2.480 1.559 0.317 0.859 1.000 1.000 CB 0.397 6 residues pruned to eliminate duplicates Z: 10 6.637 1.699 0.320 0.724 0.889 0.556 CB 0.907 9 residues pruned to eliminate duplicates Z: 12 7.645 1.536 0.383 0.762 0.909 0.636 CB 0.945 12 residues pruned to eliminate duplicates Z: 11 9.642 1.690 0.755 0.773 1.000 0.400 CB 0.808 13 residues pruned to eliminate duplicates Z: 11 7.044 1.570 0.482 0.647 0.800 0.400 CB 1.043 11 residues pruned to eliminate duplicates Z: 14 5.652 1.640 0.536 0.578 0.846 0.308 CB 0.682 14 residues pruned to eliminate duplicates Z: 8 6.119 1.841 0.568 0.520 0.857 0.571 CB 0.917 8 residues pruned to eliminate duplicates Z: 16 10.606 1.760 0.515 0.608 0.933 0.600 CB 0.994 19 residues pruned to eliminate duplicates Z: 11 10.652 1.725 0.823 0.796 0.900 0.500 CB 0.919 11 residues pruned to eliminate duplicates Z: 7 3.392 1.548 0.343 0.398 1.000 0.833 CB 0.742 Z: 6 3.692 1.616 0.194 0.441 0.800 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 6 2.277 1.821 0.191 0.488 0.400 0.000 O 1.188 Z: 6 3.653 1.463 0.607 0.486 0.800 0.000 O 0.880 6 residues pruned to eliminate duplicates Z: 7 4.470 1.523 0.453 0.648 0.833 0.333 CB 0.862 4 residues pruned to eliminate duplicates Z: 6 4.134 1.742 0.513 0.734 0.600 0.200 CB 0.947 12 residues pruned to eliminate duplicates Z: 8 6.922 1.785 0.453 0.856 0.714 0.429 CB 1.041 8 residues pruned to eliminate duplicates Z: 7 9.201 1.705 0.586 0.866 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 11 5.352 1.636 0.325 0.634 0.800 0.600 CB 0.861 11 residues pruned to eliminate duplicates Z: 16 17.293 1.854 0.389 0.854 1.000 0.800 CB 1.281 23 residues pruned to eliminate duplicates Z: 18 19.146 1.847 0.408 0.910 1.000 0.765 CB 1.267 16 residues pruned to eliminate duplicates Z: 15 13.778 1.936 0.281 0.892 0.929 0.786 CB 1.148 15 residues pruned to eliminate duplicates Z: 15 19.571 1.993 0.377 0.894 1.000 0.857 CB 1.367 15 residues pruned to eliminate duplicates Z: 14 19.043 2.094 0.357 0.885 1.000 0.769 CB 1.342 14 residues pruned to eliminate duplicates Z: 11 12.260 1.936 0.509 0.635 0.900 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 15 19.273 1.996 0.449 0.903 1.000 0.786 CB 1.269 15 residues pruned to eliminate duplicates Z: 14 23.288 2.090 0.578 0.920 1.000 0.769 CB 1.379 14 residues pruned to eliminate duplicates Z: 16 20.766 1.910 0.548 0.907 1.000 0.800 CB 1.289 16 residues pruned to eliminate duplicates Z: 16 20.793 2.009 0.587 0.851 0.933 0.533 CB 1.336 17 residues pruned to eliminate duplicates Z: 16 22.472 1.925 0.662 0.920 1.000 0.733 CB 1.277 16 residues pruned to eliminate duplicates Z: 16 19.872 1.945 0.610 0.834 0.933 0.667 CB 1.316 16 residues pruned to eliminate duplicates Z: 23 19.925 1.761 0.734 0.698 0.955 0.636 CB 1.216 26 residues pruned to eliminate duplicates Z: 14 21.289 2.034 0.610 0.908 1.000 0.846 CB 1.280 14 residues pruned to eliminate duplicates Z: 24 13.384 1.814 0.498 0.582 0.826 0.522 CB 1.148 24 residues pruned to eliminate duplicates Z: 21 13.569 1.855 0.650 0.661 0.800 0.600 CB 1.068 21 residues pruned to eliminate duplicates Z: 20 13.164 1.775 0.765 0.616 0.789 0.526 CB 1.094 20 residues pruned to eliminate duplicates Z: 22 16.626 1.851 0.601 0.713 0.857 0.667 CB 1.177 22 residues pruned to eliminate duplicates Z: 7 5.100 1.326 0.929 0.418 0.833 0.667 N 1.064 7 residues pruned to eliminate duplicates Z: 8 8.479 1.539 0.853 0.676 1.000 0.286 CB 0.956 9 residues pruned to eliminate duplicates Z: 10 9.843 1.574 0.454 0.775 1.000 0.667 CB 1.125 10 residues pruned to eliminate duplicates 386 residues left after pruning, divided into chains as follows: A: 7 B: 15 C: 24 D: 10 E: 6 F: 14 G: 20 H: 20 I: 49 J: 21 K: 24 L: 6 M: 10 N: 8 O: 13 P: 14 Q: 17 R: 38 S: 23 T: 15 U: 9 V: 23 CC for partial structure against native data = 25.76 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.583, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.795, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.805, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.806, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.805, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.804, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.801, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2879 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 25.407 2.038 0.777 0.916 1.000 1.000 CB 1.430 B: 12 14.554 2.050 0.495 0.836 0.909 0.727 CB 1.179 C: 9 9.979 1.862 0.179 0.865 1.000 0.875 CB 1.178 D: 14 21.787 2.007 0.559 0.910 1.000 0.923 CB 1.369 14 residues pruned to eliminate duplicates E: 11 5.536 1.796 0.681 0.256 0.600 0.400 N 1.278 F: 12 6.268 1.813 0.554 0.388 0.727 0.545 CB 1.039 G: 8 8.376 1.942 0.224 0.747 0.857 0.714 CB 1.246 7 residues pruned to eliminate duplicates H: 13 16.542 2.039 0.565 0.894 1.000 0.833 CB 1.073 13 residues pruned to eliminate duplicates I: 8 5.592 2.024 0.064 0.725 0.857 0.714 CB 0.934 7 residues pruned to eliminate duplicates J: 15 18.401 1.789 0.419 0.906 1.000 0.857 CB 1.379 K: 12 11.943 1.815 0.242 0.803 0.909 0.636 CB 1.348 L: 14 16.371 1.694 0.794 0.866 1.000 0.769 CB 1.094 M: 14 11.887 1.905 0.534 0.766 0.846 0.769 CB 1.053 14 residues pruned to eliminate duplicates N: 15 17.084 1.971 0.505 0.878 0.929 0.857 CB 1.203 O: 11 6.152 1.747 0.228 0.264 0.900 0.600 CB 1.319 11 residues pruned to eliminate duplicates P: 15 18.842 1.941 0.484 0.928 1.000 0.929 CB 1.224 15 residues pruned to eliminate duplicates Q: 21 17.757 1.992 0.416 0.610 0.950 0.600 CB 1.335 11 residues pruned to eliminate duplicates R: 7 7.231 1.491 0.521 0.783 0.833 0.833 N 1.217 S: 17 18.718 1.960 0.416 0.921 1.000 0.875 CB 1.187 15 residues pruned to eliminate duplicates T: 9 12.418 1.670 0.747 0.813 0.875 0.625 CB 1.309 9 residues pruned to eliminate duplicates U: 14 22.257 1.933 0.523 0.869 1.000 0.769 CB 1.531 15 residues pruned to eliminate duplicates V: 16 10.155 1.728 0.403 0.753 0.867 0.667 CB 0.996 W: 15 21.271 1.958 0.729 0.879 0.929 0.500 CB 1.311 17 residues pruned to eliminate duplicates X: 15 9.479 1.842 0.365 0.516 0.929 0.500 CB 1.068 Y: 9 9.938 1.854 0.423 0.482 1.000 0.750 CB 1.356 Z: 12 28.388 2.115 0.786 0.894 1.000 0.909 CB 1.625 Z: 15 10.818 1.995 0.427 0.440 0.857 0.643 CB 1.262 7 residues pruned to eliminate duplicates Z: 16 19.734 1.996 0.491 0.864 1.000 0.733 CB 1.254 16 residues pruned to eliminate duplicates Z: 17 20.074 1.893 0.732 0.850 0.938 0.750 N 1.209 Z: 16 10.776 1.716 0.290 0.742 0.933 0.600 CB 1.084 16 residues pruned to eliminate duplicates Z: 16 18.142 2.011 0.304 0.855 1.000 0.933 CB 1.318 17 residues pruned to eliminate duplicates Z: 8 18.861 2.018 0.734 0.870 1.000 0.857 CA 1.487 11 residues pruned to eliminate duplicates Z: 8 5.824 1.721 0.259 0.510 0.857 0.429 CB 1.173 Z: 16 21.612 2.001 0.521 0.910 1.000 0.933 CB 1.300 16 residues pruned to eliminate duplicates Z: 12 17.084 2.029 0.496 0.895 1.000 0.636 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 21.316 1.882 0.664 0.865 1.000 0.500 CB 1.439 12 residues pruned to eliminate duplicates Z: 18 14.302 1.825 0.379 0.837 0.941 0.647 CB 1.096 15 residues pruned to eliminate duplicates Z: 14 13.451 1.678 0.532 0.821 0.923 0.846 CB 1.190 12 residues pruned to eliminate duplicates Z: 6 3.314 1.723 0.303 0.294 0.600 0.600 CB 1.385 Z: 9 9.774 1.977 0.978 0.676 1.000 0.750 CB 0.752 Z: 19 12.416 1.775 0.549 0.757 0.889 0.778 CB 0.953 13 residues pruned to eliminate duplicates Z: 15 26.208 2.040 0.682 0.884 1.000 0.786 CB 1.475 17 residues pruned to eliminate duplicates Z: 7 8.228 1.982 0.262 0.439 1.000 0.667 CB 1.431 Z: 20 21.700 2.058 0.503 0.603 0.947 0.737 CB 1.540 12 residues pruned to eliminate duplicates Z: 17 16.725 1.825 0.550 0.714 1.000 0.750 CB 1.217 17 residues pruned to eliminate duplicates Z: 10 13.905 2.038 0.705 0.869 1.000 1.000 CB 0.974 10 residues pruned to eliminate duplicates Z: 7 7.975 2.129 -0.262 0.846 1.000 1.000 CB 1.540 7 residues pruned to eliminate duplicates Z: 12 15.749 2.051 0.101 0.868 1.000 1.000 CB 1.538 12 residues pruned to eliminate duplicates Z: 15 15.540 1.905 0.322 0.892 1.000 0.786 CB 1.185 15 residues pruned to eliminate duplicates Z: 12 14.514 1.800 0.693 0.880 0.909 0.545 CB 1.145 Z: 10 6.869 1.751 0.665 0.871 0.889 0.667 CB 0.645 Z: 14 14.446 1.661 0.508 0.831 0.923 0.769 CB 1.302 14 residues pruned to eliminate duplicates Z: 11 5.559 1.722 0.555 0.811 1.000 0.600 CB 0.501 11 residues pruned to eliminate duplicates Z: 9 16.006 2.082 0.351 0.901 1.000 1.000 CB 1.436 9 residues pruned to eliminate duplicates Z: 13 15.076 2.048 0.248 0.919 1.000 0.917 CB 1.200 13 residues pruned to eliminate duplicates Z: 8 4.976 1.944 0.120 0.546 0.857 0.714 CB 0.964 10 residues pruned to eliminate duplicates Z: 16 7.897 1.755 0.296 0.391 0.733 0.467 CB 1.372 12 residues pruned to eliminate duplicates Z: 6 2.524 1.634 1.056 0.406 0.600 0.400 CB 0.618 Z: 16 9.605 1.615 0.859 0.403 0.800 0.533 CB 1.144 Z: 10 12.454 1.758 0.982 0.731 0.889 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 7 9.494 1.886 0.404 0.655 0.833 0.500 CB 1.521 7 residues pruned to eliminate duplicates Z: 9 7.699 1.595 0.691 0.794 0.875 0.750 CB 0.891 9 residues pruned to eliminate duplicates Z: 12 10.944 1.684 0.401 0.849 1.000 0.818 CB 1.037 11 residues pruned to eliminate duplicates Z: 7 5.052 2.027 0.437 0.852 1.000 0.667 CB 0.524 Z: 15 7.985 1.609 0.515 0.295 0.929 0.500 CB 1.186 Z: 11 8.599 1.646 0.533 0.797 0.700 0.500 N 1.188 Z: 8 6.332 1.740 0.474 0.793 1.000 0.714 CB 0.722 Z: 8 4.707 1.677 0.693 0.576 0.857 0.714 CB 0.680 5 residues pruned to eliminate duplicates Z: 8 8.879 1.810 0.661 0.739 0.857 0.714 N 1.051 8 residues pruned to eliminate duplicates Z: 11 23.617 2.138 0.542 0.920 1.000 1.000 CB 1.595 11 residues pruned to eliminate duplicates Z: 10 5.892 1.852 0.118 0.875 1.000 0.889 CB 0.690 Z: 10 4.845 1.647 0.281 0.911 1.000 1.000 CB 0.543 Z: 13 6.042 1.648 0.385 0.333 0.833 0.417 CB 1.101 Z: 14 14.067 1.813 0.605 0.855 0.846 0.692 CB 1.169 14 residues pruned to eliminate duplicates Z: 7 3.259 1.900 -0.084 0.238 0.833 0.500 CB 1.244 Z: 33 18.301 2.055 0.314 0.564 0.875 0.594 CB 1.287 31 residues pruned to eliminate duplicates Z: 14 9.084 1.786 0.430 0.776 0.923 0.692 CB 0.838 14 residues pruned to eliminate duplicates Z: 15 19.901 1.755 0.468 0.934 1.000 0.929 CB 1.440 15 residues pruned to eliminate duplicates Z: 14 22.624 1.910 0.430 0.918 1.000 0.923 N 1.620 14 residues pruned to eliminate duplicates Z: 10 4.453 1.792 0.239 0.884 1.000 0.778 CB 0.483 10 residues pruned to eliminate duplicates Z: 13 7.813 1.709 0.214 0.441 0.917 0.667 N 1.260 10 residues pruned to eliminate duplicates Z: 19 21.942 2.066 0.567 0.592 0.944 0.833 CB 1.549 13 residues pruned to eliminate duplicates Z: 13 8.870 1.720 0.501 0.823 0.917 0.917 CB 0.817 Z: 11 10.270 1.916 0.650 0.882 1.000 0.800 CB 0.744 Z: 12 3.765 1.895 0.502 0.894 1.000 0.909 CB 0.286 7 residues pruned to eliminate duplicates Z: 10 9.901 1.925 0.633 0.759 0.778 0.556 CB 1.072 10 residues pruned to eliminate duplicates Z: 7 4.805 1.709 0.570 0.262 0.833 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 16 22.189 1.931 0.628 0.794 0.933 0.800 CB 1.509 16 residues pruned to eliminate duplicates Z: 7 7.394 2.047 0.557 0.776 1.000 0.667 CB 0.742 7 residues pruned to eliminate duplicates Z: 10 10.281 1.861 0.791 0.900 1.000 0.889 CB 0.735 10 residues pruned to eliminate duplicates Z: 7 5.514 1.748 0.404 0.695 0.833 0.500 N 0.921 Z: 8 6.647 1.620 0.603 0.854 0.857 0.714 CB 0.833 Z: 7 9.470 1.632 1.066 0.873 1.000 1.000 CB 0.835 Z: 16 8.745 1.901 0.432 0.394 0.800 0.533 CB 1.159 16 residues pruned to eliminate duplicates Z: 11 7.216 1.880 0.177 0.369 1.000 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 10 7.181 1.799 0.218 0.749 0.778 0.778 CB 1.124 16 residues pruned to eliminate duplicates Z: 7 3.592 1.852 0.835 0.247 0.667 0.500 N 0.867 7 residues pruned to eliminate duplicates Z: 13 25.014 2.058 0.740 0.890 1.000 0.833 CB 1.451 14 residues pruned to eliminate duplicates Z: 14 26.337 1.937 0.686 0.905 1.000 0.769 CB 1.592 14 residues pruned to eliminate duplicates Z: 17 9.379 1.716 0.380 0.571 0.812 0.562 CB 1.138 17 residues pruned to eliminate duplicates Z: 9 9.370 1.759 0.557 0.705 0.875 0.750 CB 1.147 9 residues pruned to eliminate duplicates Z: 8 6.853 1.645 0.559 0.807 1.000 0.714 CB 0.773 Z: 15 20.247 1.807 0.894 0.897 1.000 0.643 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 3.501 1.577 0.570 0.306 0.800 0.400 N 0.980 Z: 8 14.944 1.739 0.951 0.843 1.000 0.857 N 1.239 11 residues pruned to eliminate duplicates Z: 6 3.999 1.642 0.183 0.761 1.000 0.800 CB 0.730 Z: 14 10.001 1.677 0.294 0.824 0.923 0.769 CB 1.046 14 residues pruned to eliminate duplicates Z: 11 12.770 1.698 0.572 0.748 0.900 0.500 N 1.347 8 residues pruned to eliminate duplicates Z: 11 9.120 1.712 0.509 0.648 0.800 0.600 CB 1.216 Z: 8 3.365 1.501 0.375 0.331 0.714 0.571 N 1.038 Z: 17 14.856 1.725 0.689 0.807 0.812 0.562 N 1.201 20 residues pruned to eliminate duplicates Z: 11 16.679 2.050 0.522 0.841 0.900 0.700 N 1.401 11 residues pruned to eliminate duplicates Z: 17 15.727 1.759 0.447 0.875 0.938 0.750 CB 1.198 17 residues pruned to eliminate duplicates Z: 6 2.470 1.678 0.680 0.267 0.800 0.200 CB 0.639 Z: 7 2.058 1.448 0.259 0.293 0.500 0.333 CB 1.163 Z: 13 28.620 2.070 0.893 0.852 1.000 0.833 N 1.560 13 residues pruned to eliminate duplicates Z: 7 2.760 1.553 0.221 0.557 0.667 0.333 CB 0.844 Z: 10 5.792 1.712 0.102 0.884 1.000 1.000 CB 0.739 Z: 10 5.705 1.659 0.011 0.906 0.889 0.778 CB 0.907 10 residues pruned to eliminate duplicates Z: 14 7.106 1.732 0.450 0.250 0.769 0.538 CB 1.360 9 residues pruned to eliminate duplicates Z: 7 2.973 1.485 0.154 0.561 0.833 0.667 CB 0.801 Z: 6 3.963 1.217 0.826 0.658 0.800 0.800 N 0.861 Z: 7 6.409 1.788 0.462 0.818 0.833 0.667 CB 0.911 7 residues pruned to eliminate duplicates Z: 10 7.374 1.595 0.432 0.595 0.778 0.667 CB 1.264 10 residues pruned to eliminate duplicates Z: 20 10.604 1.866 0.112 0.539 0.842 0.579 CB 1.340 28 residues pruned to eliminate duplicates Z: 10 6.322 1.990 0.835 0.899 0.889 0.778 CB 0.464 10 residues pruned to eliminate duplicates Z: 17 10.546 1.824 -0.033 0.699 1.000 0.812 CB 1.246 17 residues pruned to eliminate duplicates Z: 6 2.508 1.439 0.052 0.371 0.800 0.400 N 1.063 Z: 11 14.005 1.672 0.539 0.824 1.000 0.800 N 1.300 11 residues pruned to eliminate duplicates Z: 9 5.963 1.760 0.262 0.558 0.875 0.375 CB 1.025 9 residues pruned to eliminate duplicates Z: 7 7.921 1.842 0.533 0.636 0.833 0.667 CB 1.210 Z: 13 13.067 1.731 0.514 0.893 1.000 0.917 CB 1.034 10 residues pruned to eliminate duplicates Z: 7 4.177 1.792 0.026 0.570 1.000 0.500 CB 0.867 Z: 11 5.606 1.827 0.298 0.676 0.800 0.700 CB 0.795 Z: 12 21.229 1.960 0.704 0.863 1.000 0.818 CB 1.406 12 residues pruned to eliminate duplicates Z: 29 10.764 1.879 0.316 0.416 0.821 0.571 CB 1.094 30 residues pruned to eliminate duplicates Z: 6 7.075 1.574 0.318 0.790 1.000 0.800 N 1.183 Z: 7 2.941 1.747 0.464 0.250 0.667 0.500 CB 0.939 Z: 6 6.578 1.706 0.169 0.726 1.000 0.800 CA 1.203 5 residues pruned to eliminate duplicates Z: 14 9.738 1.560 0.336 0.846 1.000 0.769 CB 0.963 Z: 7 2.066 1.308 0.401 0.274 0.833 0.500 CB 0.713 Z: 10 4.560 1.800 0.234 0.704 1.000 0.556 CB 0.569 10 residues pruned to eliminate duplicates Z: 10 3.295 1.494 0.898 0.189 0.778 0.444 CB 0.723 Z: 10 7.892 1.717 0.176 0.768 1.000 0.778 O 1.027 10 residues pruned to eliminate duplicates Z: 12 9.290 1.761 0.548 0.660 1.000 0.455 CB 0.886 Z: 7 3.802 1.255 0.972 0.549 0.833 0.333 CB 0.717 Z: 7 2.380 1.749 0.717 0.399 0.667 0.333 CB 0.540 Z: 11 12.867 1.839 0.950 0.826 1.000 0.800 CB 0.856 18 residues pruned to eliminate duplicates Z: 8 2.873 1.595 0.324 0.265 0.857 0.429 CB 0.784 Z: 12 6.415 1.580 0.256 0.563 1.000 0.455 CB 0.917 12 residues pruned to eliminate duplicates Z: 8 11.076 1.607 0.603 0.772 1.000 0.857 CB 1.277 Z: 7 3.558 1.704 0.361 0.601 1.000 0.667 CB 0.569 7 residues pruned to eliminate duplicates Z: 6 3.345 1.353 0.409 0.516 1.000 0.600 N 0.773 Z: 10 5.494 1.727 0.626 0.232 0.778 0.444 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 6.321 1.668 0.686 0.833 1.000 0.714 CB 0.637 4 residues pruned to eliminate duplicates Z: 6 5.974 1.831 0.082 0.624 1.000 1.000 CB 1.200 Z: 12 7.909 1.776 0.491 0.468 1.000 0.636 CB 0.930 6 1.970 1.582 0.159 0.443 0.800 0.400 CB 0.637 ? Z: 9 5.794 1.333 0.216 0.816 0.875 0.375 N 1.097 Z: 8 5.845 1.956 0.253 0.496 0.857 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 4.048 1.535 0.865 0.454 0.600 0.600 O 1.106 Z: 6 3.338 1.729 0.438 0.705 0.800 0.600 CB 0.623 6 residues pruned to eliminate duplicates 9 1.848 1.416 0.367 0.358 0.625 0.500 CB 0.629 ? Z: 6 3.743 1.649 0.181 0.579 0.800 0.400 N 0.996 5 residues pruned to eliminate duplicates Z: 13 6.808 1.681 0.434 0.420 0.833 0.583 CB 1.063 20 residues pruned to eliminate duplicates Z: 18 14.196 1.876 0.426 0.882 0.882 0.647 CB 1.055 18 residues pruned to eliminate duplicates Z: 21 15.080 1.851 0.268 0.596 0.850 0.700 CB 1.542 21 residues pruned to eliminate duplicates Z: 22 21.947 1.985 0.710 0.678 0.905 0.571 N 1.324 21 residues pruned to eliminate duplicates Z: 20 10.581 1.596 0.532 0.502 0.842 0.421 CB 1.177 13 residues pruned to eliminate duplicates Z: 14 8.656 1.923 0.352 0.458 0.769 0.538 CB 1.252 14 residues pruned to eliminate duplicates Z: 9 6.056 1.745 0.136 0.873 1.000 0.750 CB 0.787 10 residues pruned to eliminate duplicates Z: 6 2.694 1.364 0.572 0.421 0.600 0.400 N 1.017 Z: 10 5.318 1.758 0.505 0.813 1.000 0.667 CB 0.511 Z: 20 13.313 1.944 0.431 0.383 0.842 0.526 CB 1.476 9 residues pruned to eliminate duplicates Z: 14 14.125 1.698 0.419 0.857 1.000 0.692 CB 1.198 14 residues pruned to eliminate duplicates Z: 19 10.856 1.772 0.502 0.469 0.944 0.500 CB 1.051 19 residues pruned to eliminate duplicates Z: 13 11.374 1.807 0.444 0.721 0.833 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 3.190 1.662 0.264 0.200 0.636 0.545 N 1.027 Z: 8 5.459 1.572 0.331 0.836 1.000 1.000 CB 0.738 Z: 6 2.047 1.628 -0.091 0.289 0.600 0.400 CB 1.306 2 residues pruned to eliminate duplicates Z: 7 3.049 1.346 0.368 0.380 0.833 0.833 CB 0.922 Z: 16 9.299 1.711 -0.031 0.661 0.933 0.733 CB 1.337 16 residues pruned to eliminate duplicates Z: 16 18.208 1.879 0.390 0.930 1.000 0.933 CB 1.259 16 residues pruned to eliminate duplicates Z: 12 5.725 1.723 0.250 0.289 0.818 0.545 N 1.242 12 residues pruned to eliminate duplicates Z: 9 4.108 1.550 0.461 0.394 0.750 0.500 CB 0.956 9 residues pruned to eliminate duplicates Z: 12 17.867 1.876 0.620 0.780 1.000 0.545 N 1.385 12 residues pruned to eliminate duplicates Z: 15 20.971 1.992 0.564 0.903 1.000 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 9 10.031 1.987 0.552 0.798 0.875 0.625 CB 1.012 9 residues pruned to eliminate duplicates Z: 8 4.689 1.366 0.965 0.857 0.857 0.857 CB 0.568 6 1.584 1.513 0.138 0.280 0.800 0.400 CB 0.659 ? Z: 6 8.717 1.622 0.654 0.596 1.000 0.600 CB 1.326 Z: 7 2.382 1.649 -0.039 0.714 0.833 0.667 CB 0.607 Z: 8 3.586 1.337 0.536 0.489 0.857 0.571 CB 0.778 Z: 13 3.609 1.422 0.576 0.223 0.750 0.333 CB 0.857 Z: 17 13.708 1.795 0.514 0.694 0.938 0.812 CB 1.127 17 residues pruned to eliminate duplicates Z: 9 3.298 1.470 0.358 0.185 0.750 0.750 CB 1.137 Z: 11 6.223 1.643 0.506 0.370 0.900 0.400 N 1.015 9 residues pruned to eliminate duplicates Z: 11 3.226 1.314 0.469 0.376 0.800 0.200 N 0.754 Z: 7 3.332 1.426 0.332 0.383 0.833 0.333 CB 0.973 Z: 23 22.190 1.880 0.618 0.599 0.955 0.773 N 1.483 34 residues pruned to eliminate duplicates Z: 12 9.935 1.853 0.623 0.821 1.000 0.818 CB 0.754 12 residues pruned to eliminate duplicates Z: 25 16.817 1.943 0.352 0.597 0.833 0.542 CB 1.429 25 residues pruned to eliminate duplicates Z: 6 3.524 1.544 0.312 0.585 0.800 0.600 N 0.897 Z: 9 11.319 1.604 0.587 0.864 0.875 0.750 O 1.318 8 residues pruned to eliminate duplicates Z: 11 5.093 1.687 0.186 0.558 0.800 0.600 CB 0.950 Z: 10 7.779 1.663 0.556 0.523 0.889 0.667 N 1.102 10 residues pruned to eliminate duplicates 8 1.841 1.252 0.087 0.364 0.857 0.429 CB 0.690 ? Z: 12 23.176 1.977 0.642 0.824 1.000 0.909 CB 1.626 12 residues pruned to eliminate duplicates Z: 7 8.018 1.817 0.369 0.611 1.000 0.833 CB 1.184 10 residues pruned to eliminate duplicates Z: 10 3.972 1.394 0.601 0.386 0.778 0.556 CB 0.860 Z: 6 2.456 1.747 -0.149 0.772 0.800 0.600 CB 0.727 Z: 16 16.686 1.908 0.437 0.886 0.933 0.733 CB 1.214 16 residues pruned to eliminate duplicates Z: 12 20.675 2.057 0.575 0.882 1.000 0.818 CB 1.392 12 residues pruned to eliminate duplicates Z: 8 5.617 1.577 0.892 0.362 0.714 0.714 N 1.156 8 residues pruned to eliminate duplicates Z: 7 2.905 1.522 0.477 0.511 0.500 0.500 N 1.044 Z: 6 3.795 1.027 0.665 0.822 1.000 0.800 CB 0.751 8 1.905 1.171 0.308 0.437 0.571 0.429 O 0.878 ? Z: 14 7.676 1.627 0.341 0.443 0.846 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 8 3.536 1.396 0.254 0.198 1.000 0.286 N 1.094 7 0.810 1.477 -0.056 0.235 0.833 0.667 CB 0.387 ? Z: 14 18.928 1.907 0.583 0.841 0.923 0.692 CB 1.404 14 residues pruned to eliminate duplicates Z: 6 2.834 1.386 0.248 0.410 1.000 0.600 CB 0.805 Z: 15 8.851 1.738 0.308 0.568 0.929 0.643 CB 1.050 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.181 1.508 0.829 0.428 0.833 0.500 CB 0.800 Z: 6 3.740 1.282 0.834 0.310 0.800 0.600 CA 1.098 6 residues pruned to eliminate duplicates Z: 17 10.519 1.572 0.395 0.790 1.000 0.688 CB 0.930 13 residues pruned to eliminate duplicates Z: 15 12.255 1.652 0.302 0.913 0.929 0.643 CB 1.160 15 residues pruned to eliminate duplicates Z: 10 8.048 1.699 0.393 0.861 0.778 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 14 9.198 1.565 0.338 0.588 0.923 0.769 CB 1.213 14 residues pruned to eliminate duplicates Z: 15 10.933 1.530 0.501 0.680 0.929 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 9 7.346 1.809 0.601 0.642 0.875 0.250 N 0.898 9 residues pruned to eliminate duplicates Z: 11 7.010 1.740 0.439 0.723 0.900 0.700 CB 0.804 11 residues pruned to eliminate duplicates Z: 19 9.241 1.661 0.490 0.547 0.889 0.611 CB 0.946 36 residues pruned to eliminate duplicates Z: 11 11.555 1.794 0.513 0.891 0.900 0.700 CB 1.075 Z: 13 11.886 1.695 0.397 0.900 1.000 0.917 CB 1.035 12 residues pruned to eliminate duplicates Z: 11 10.532 1.786 0.478 0.876 0.900 0.800 CB 1.019 11 residues pruned to eliminate duplicates Z: 11 4.352 1.592 0.397 0.507 0.900 0.400 CB 0.683 11 residues pruned to eliminate duplicates Z: 6 4.075 1.695 0.330 0.660 0.800 0.600 N 0.871 6 residues pruned to eliminate duplicates Z: 18 12.237 1.930 0.493 0.451 0.882 0.588 CB 1.228 18 residues pruned to eliminate duplicates Z: 6 4.354 1.385 0.182 0.570 1.000 0.800 N 1.111 6 residues pruned to eliminate duplicates Z: 7 6.404 1.561 0.591 0.496 1.000 0.500 CB 1.057 7 residues pruned to eliminate duplicates Z: 22 20.753 2.006 0.399 0.685 0.952 0.667 CB 1.429 24 residues pruned to eliminate duplicates Z: 6 7.844 1.529 0.959 0.592 1.000 0.400 CA 1.073 6 residues pruned to eliminate duplicates Z: 21 22.102 2.032 0.617 0.575 0.950 0.700 CB 1.472 21 residues pruned to eliminate duplicates Z: 13 20.145 2.113 0.828 0.614 0.917 0.833 CB 1.474 13 residues pruned to eliminate duplicates Z: 15 20.773 2.135 0.499 0.648 1.000 0.714 CB 1.511 15 residues pruned to eliminate duplicates Z: 16 18.723 2.021 0.638 0.538 0.933 0.533 N 1.507 16 residues pruned to eliminate duplicates Z: 19 23.309 2.013 0.695 0.652 1.000 0.667 CB 1.398 19 residues pruned to eliminate duplicates Z: 18 23.546 2.072 0.742 0.720 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 22 26.980 2.032 0.685 0.719 1.000 0.905 CB 1.411 23 residues pruned to eliminate duplicates Z: 16 22.730 1.943 0.814 0.862 1.000 0.667 N 1.223 15 residues pruned to eliminate duplicates Z: 16 24.144 1.901 0.812 0.874 1.000 0.800 N 1.317 16 residues pruned to eliminate duplicates Z: 18 25.289 2.088 0.723 0.695 0.941 0.824 CB 1.516 18 residues pruned to eliminate duplicates Z: 23 23.143 2.025 0.627 0.643 0.955 0.727 CB 1.373 23 residues pruned to eliminate duplicates Z: 19 28.492 2.042 0.871 0.704 1.000 0.778 CB 1.460 19 residues pruned to eliminate duplicates Z: 15 26.856 2.040 0.750 0.885 0.929 0.643 CB 1.563 15 residues pruned to eliminate duplicates Z: 18 29.245 2.082 0.875 0.735 1.000 0.882 CB 1.472 18 residues pruned to eliminate duplicates Z: 21 22.498 1.940 0.779 0.659 0.950 0.850 CB 1.324 21 residues pruned to eliminate duplicates Z: 9 11.117 1.866 1.096 0.434 0.750 0.500 CB 1.435 Z: 7 7.472 1.638 0.975 0.527 0.833 0.667 O 1.101 9 residues pruned to eliminate duplicates Z: 6 8.134 1.511 0.995 0.780 1.000 0.400 CB 0.943 6 residues pruned to eliminate duplicates Z: 16 10.131 1.709 0.832 0.283 0.800 0.467 CB 1.333 9 residues pruned to eliminate duplicates Z: 8 8.159 1.621 0.728 0.543 0.857 0.571 O 1.231 8 residues pruned to eliminate duplicates Z: 11 9.741 1.667 0.638 0.561 0.900 0.300 N 1.181 11 residues pruned to eliminate duplicates Z: 11 11.499 1.668 0.825 0.535 0.900 0.300 N 1.282 11 residues pruned to eliminate duplicates Z: 13 4.090 1.655 0.236 0.284 0.833 0.417 CB 0.883 7 residues pruned to eliminate duplicates Z: 11 13.322 2.015 0.542 0.724 1.000 0.500 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 10.836 1.976 0.196 0.783 1.000 0.300 CB 1.130 11 residues pruned to eliminate duplicates Z: 12 12.407 1.878 0.389 0.594 1.000 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 10 6.531 1.891 0.035 0.420 0.778 0.444 CB 1.554 10 residues pruned to eliminate duplicates Z: 9 7.349 2.021 0.276 0.470 0.750 0.500 CB 1.386 9 residues pruned to eliminate duplicates Z: 12 9.786 2.003 0.283 0.631 0.818 0.636 CB 1.240 12 residues pruned to eliminate duplicates Z: 11 12.932 1.976 0.497 0.669 0.900 0.400 CB 1.314 11 residues pruned to eliminate duplicates Z: 12 10.446 1.908 0.492 0.534 0.909 0.455 CB 1.176 12 residues pruned to eliminate duplicates Z: 14 9.743 1.962 0.458 0.590 0.769 0.462 CB 1.127 14 residues pruned to eliminate duplicates Z: 13 8.916 1.939 0.382 0.623 0.750 0.583 CB 1.141 13 residues pruned to eliminate duplicates Z: 14 10.060 1.911 0.353 0.694 0.846 0.615 CB 1.068 14 residues pruned to eliminate duplicates Z: 19 8.936 1.808 0.298 0.490 0.778 0.500 CB 1.165 19 residues pruned to eliminate duplicates Z: 11 6.492 1.701 0.327 0.663 0.900 0.600 CB 0.869 11 residues pruned to eliminate duplicates Z: 11 11.641 1.754 0.349 0.824 1.000 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 11 8.106 1.687 0.585 0.483 0.800 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 7 10.582 1.947 0.490 0.703 1.000 0.833 CB 1.238 7 residues pruned to eliminate duplicates Z: 10 16.912 1.904 0.505 0.819 1.000 0.778 CB 1.491 10 residues pruned to eliminate duplicates Z: 9 11.049 1.757 0.649 0.623 0.875 0.625 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 12.533 1.920 0.384 0.740 1.000 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 18 9.057 1.754 0.578 0.531 0.647 0.471 CB 1.190 18 residues pruned to eliminate duplicates Z: 18 11.340 1.805 0.575 0.701 0.882 0.706 CB 0.913 18 residues pruned to eliminate duplicates Z: 12 13.682 1.896 0.395 0.746 0.909 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 17 15.943 1.914 0.486 0.664 1.000 0.750 CB 1.204 17 residues pruned to eliminate duplicates Z: 19 15.659 1.784 0.661 0.594 1.000 0.667 CB 1.138 19 residues pruned to eliminate duplicates Z: 22 12.606 1.731 0.422 0.545 0.952 0.571 CB 1.124 22 residues pruned to eliminate duplicates Z: 18 13.191 1.826 0.408 0.607 0.941 0.706 CB 1.195 18 residues pruned to eliminate duplicates Z: 17 15.745 1.883 0.568 0.608 1.000 0.688 CB 1.203 17 residues pruned to eliminate duplicates Z: 21 14.945 1.753 0.423 0.623 1.000 0.650 CB 1.193 21 residues pruned to eliminate duplicates Z: 20 11.039 1.745 0.340 0.690 0.895 0.737 CB 1.017 20 residues pruned to eliminate duplicates Z: 6 4.064 1.617 0.191 0.421 0.800 0.600 C 1.281 6 residues pruned to eliminate duplicates Z: 10 5.038 2.020 0.093 0.158 0.889 0.556 CB 1.300 8 residues pruned to eliminate duplicates Z: 6 6.710 2.189 0.162 0.460 1.000 0.800 CB 1.229 8 residues pruned to eliminate duplicates Z: 7 8.656 1.977 0.570 0.442 0.833 0.667 N 1.450 7 residues pruned to eliminate duplicates Z: 11 6.207 1.833 0.387 0.191 0.900 0.500 CB 1.241 11 residues pruned to eliminate duplicates Z: 14 14.099 2.101 0.524 0.435 0.923 0.615 CB 1.415 17 residues pruned to eliminate duplicates Z: 10 14.962 1.952 0.505 0.576 1.000 0.667 CB 1.579 10 residues pruned to eliminate duplicates Z: 20 13.841 1.881 0.582 0.450 0.842 0.737 N 1.333 20 residues pruned to eliminate duplicates Z: 13 9.718 2.045 0.391 0.379 0.833 0.750 CB 1.346 13 residues pruned to eliminate duplicates Z: 14 9.735 2.068 0.282 0.442 0.846 0.615 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 11.121 1.956 0.497 0.477 0.800 0.467 CB 1.254 15 residues pruned to eliminate duplicates Z: 15 10.757 1.846 0.411 0.704 0.786 0.429 CB 1.167 15 residues pruned to eliminate duplicates Z: 19 16.297 1.997 0.446 0.538 0.944 0.611 CB 1.357 19 residues pruned to eliminate duplicates Z: 22 16.450 1.878 0.444 0.585 1.000 0.476 CB 1.220 22 residues pruned to eliminate duplicates Z: 15 17.643 1.893 0.544 0.812 1.000 0.714 CB 1.230 15 residues pruned to eliminate duplicates Z: 19 18.357 2.022 0.447 0.640 1.000 0.722 CB 1.297 21 residues pruned to eliminate duplicates Z: 15 18.092 1.846 0.587 0.864 1.000 0.857 CB 1.210 15 residues pruned to eliminate duplicates Z: 15 8.078 1.725 0.167 0.289 1.000 0.643 CB 1.359 10 residues pruned to eliminate duplicates Z: 6 2.706 1.433 0.568 0.364 0.600 0.400 N 1.039 6 residues pruned to eliminate duplicates Z: 11 7.432 2.007 0.416 0.330 0.700 0.400 CB 1.423 11 residues pruned to eliminate duplicates Z: 11 9.537 1.932 0.308 0.482 0.900 0.600 N 1.351 11 residues pruned to eliminate duplicates Z: 21 11.682 1.847 0.403 0.455 0.850 0.600 CB 1.242 21 residues pruned to eliminate duplicates Z: 17 12.938 2.031 0.381 0.473 0.875 0.500 CB 1.355 17 residues pruned to eliminate duplicates Z: 16 13.533 1.934 0.522 0.526 0.933 0.667 N 1.239 16 residues pruned to eliminate duplicates Z: 22 15.639 1.910 0.510 0.604 0.762 0.476 CB 1.406 22 residues pruned to eliminate duplicates Z: 17 16.532 1.872 0.482 0.609 0.875 0.500 CB 1.536 17 residues pruned to eliminate duplicates Z: 23 19.780 1.976 0.513 0.585 0.909 0.682 CB 1.430 23 residues pruned to eliminate duplicates Z: 21 20.970 2.006 0.556 0.592 0.950 0.650 CB 1.448 21 residues pruned to eliminate duplicates Z: 19 21.784 2.049 0.475 0.694 0.944 0.833 CB 1.506 19 residues pruned to eliminate duplicates Z: 19 20.289 2.038 0.538 0.647 0.889 0.556 CB 1.496 19 residues pruned to eliminate duplicates Z: 23 17.678 1.940 0.428 0.535 0.864 0.636 CB 1.522 23 residues pruned to eliminate duplicates Z: 18 22.207 2.087 0.529 0.660 0.941 0.647 CB 1.545 18 residues pruned to eliminate duplicates Z: 21 18.778 2.004 0.454 0.588 0.900 0.600 CB 1.473 21 residues pruned to eliminate duplicates Z: 16 11.997 1.907 0.427 0.530 0.800 0.267 N 1.381 16 residues pruned to eliminate duplicates Z: 32 21.058 2.085 0.447 0.514 0.903 0.548 CB 1.369 32 residues pruned to eliminate duplicates Z: 31 20.881 2.095 0.424 0.524 0.900 0.633 CB 1.388 37 residues pruned to eliminate duplicates Z: 7 3.279 2.028 0.136 0.432 0.667 0.500 CB 0.935 7 residues pruned to eliminate duplicates Z: 23 15.182 1.968 0.438 0.425 0.909 0.545 CB 1.361 33 residues pruned to eliminate duplicates Z: 7 7.560 1.718 0.319 0.482 1.000 0.333 N 1.388 7 residues pruned to eliminate duplicates Z: 10 5.937 2.181 0.056 0.416 0.889 0.556 CB 1.055 10 residues pruned to eliminate duplicates Z: 11 9.268 2.125 0.235 0.469 0.900 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 26 10.509 1.898 0.253 0.432 0.880 0.480 CB 1.078 37 residues pruned to eliminate duplicates Z: 16 7.408 1.748 0.277 0.394 0.800 0.400 N 1.199 16 residues pruned to eliminate duplicates Z: 7 5.705 1.739 0.314 0.465 1.000 0.167 N 1.057 7 residues pruned to eliminate duplicates Z: 17 11.682 1.920 0.306 0.505 0.875 0.500 CB 1.324 40 residues pruned to eliminate duplicates Z: 10 8.383 1.920 0.539 0.438 0.889 0.333 CB 1.134 10 residues pruned to eliminate duplicates Z: 47 14.109 1.870 0.425 0.334 0.761 0.348 CB 1.231 47 residues pruned to eliminate duplicates Z: 24 10.749 1.962 0.369 0.395 0.913 0.435 CB 1.022 24 residues pruned to eliminate duplicates Z: 24 13.042 1.960 0.475 0.409 0.957 0.522 CB 1.082 24 residues pruned to eliminate duplicates Z: 12 5.352 1.835 0.393 0.411 0.818 0.545 N 0.847 12 residues pruned to eliminate duplicates Z: 17 7.768 1.830 0.240 0.322 0.938 0.438 CB 1.110 17 residues pruned to eliminate duplicates Z: 49 26.491 2.029 0.527 0.566 0.896 0.604 CB 1.292 50 residues pruned to eliminate duplicates Z: 12 13.598 1.826 0.402 0.737 0.909 0.727 CB 1.424 12 residues pruned to eliminate duplicates Z: 12 8.032 1.899 0.417 0.587 0.727 0.545 CB 1.138 19 residues pruned to eliminate duplicates Z: 13 8.501 1.880 0.567 0.475 0.750 0.333 N 1.139 13 residues pruned to eliminate duplicates Z: 18 15.689 1.887 0.512 0.514 1.000 0.471 CB 1.316 18 residues pruned to eliminate duplicates Z: 29 18.011 1.988 0.415 0.487 0.929 0.536 CB 1.320 29 residues pruned to eliminate duplicates Z: 11 12.517 1.692 0.632 0.857 0.900 0.700 N 1.173 11 residues pruned to eliminate duplicates Z: 10 6.354 1.707 0.379 0.679 0.778 0.667 N 0.981 10 residues pruned to eliminate duplicates Z: 6 5.337 1.699 0.687 0.670 0.800 0.800 CB 0.890 6 residues pruned to eliminate duplicates Z: 12 9.144 1.703 0.455 0.690 0.818 0.727 CB 1.143 12 residues pruned to eliminate duplicates Z: 8 4.665 1.688 0.377 0.460 0.714 0.571 CB 1.107 8 residues pruned to eliminate duplicates Z: 19 9.544 1.786 0.344 0.521 0.833 0.444 CB 1.102 17 residues pruned to eliminate duplicates Z: 12 13.577 1.667 0.498 0.818 1.000 0.818 O 1.244 19 residues pruned to eliminate duplicates Z: 7 8.604 1.662 0.564 0.863 0.833 0.833 O 1.189 7 residues pruned to eliminate duplicates Z: 7 3.639 1.702 0.174 0.541 0.667 0.333 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 3.717 1.563 -0.082 0.558 1.000 0.500 CB 1.000 7 residues pruned to eliminate duplicates Z: 14 20.328 2.014 0.666 0.829 1.000 0.846 CB 1.264 14 residues pruned to eliminate duplicates Z: 14 21.311 2.020 0.618 0.841 1.000 0.769 CB 1.349 13 residues pruned to eliminate duplicates Z: 13 22.031 2.032 0.568 0.899 1.000 0.667 CB 1.427 13 residues pruned to eliminate duplicates Z: 24 18.955 1.949 0.532 0.645 0.913 0.522 CB 1.267 24 residues pruned to eliminate duplicates Z: 14 15.320 1.958 0.546 0.722 0.923 0.692 CB 1.244 14 residues pruned to eliminate duplicates Z: 11 18.874 1.947 0.834 0.665 1.000 0.600 CB 1.435 11 residues pruned to eliminate duplicates Z: 12 14.798 1.850 0.627 0.721 0.909 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 22 21.893 1.956 0.763 0.670 0.905 0.667 CB 1.309 23 residues pruned to eliminate duplicates Z: 12 21.015 2.105 0.591 0.869 1.000 0.818 CB 1.381 12 residues pruned to eliminate duplicates Z: 40 24.234 1.957 0.569 0.529 0.872 0.641 CB 1.408 68 residues pruned to eliminate duplicates Z: 22 16.655 1.905 0.455 0.605 0.810 0.619 CB 1.465 Z: 15 18.634 1.992 0.322 0.727 1.000 0.714 CB 1.541 13 residues pruned to eliminate duplicates Z: 6 7.118 1.770 0.346 0.647 0.800 0.400 CB 1.456 Z: 6 9.488 1.818 0.286 0.690 1.000 0.800 CB 1.525 11 residues pruned to eliminate duplicates Z: 8 12.284 1.718 0.615 0.728 1.000 0.857 CB 1.363 14 residues pruned to eliminate duplicates Z: 8 9.881 1.619 0.515 0.688 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 13 7.495 1.682 0.460 0.344 0.750 0.417 CA 1.392 13 residues pruned to eliminate duplicates Z: 9 7.733 1.723 0.683 0.363 1.000 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 11 8.900 1.793 0.614 0.495 0.700 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 12 9.646 1.584 0.852 0.447 0.909 0.545 CB 1.151 8 residues pruned to eliminate duplicates 6 1.880 1.502 0.564 0.273 0.600 0.400 CB 0.771 ? Z: 9 8.303 1.713 0.572 0.559 0.875 0.250 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 4.831 1.866 0.462 0.395 0.800 0.600 CA 1.106 6 residues pruned to eliminate duplicates Z: 15 7.764 1.857 0.435 0.323 0.786 0.357 CB 1.203 11 residues pruned to eliminate duplicates Z: 6 4.729 1.735 0.113 0.538 1.000 0.400 CA 1.054 Z: 6 3.714 1.688 0.381 0.451 1.000 0.600 CB 0.749 6 residues pruned to eliminate duplicates Z: 8 6.223 1.792 0.462 0.508 0.857 0.714 CB 1.039 10 residues pruned to eliminate duplicates Z: 7 5.765 1.713 0.510 0.494 1.000 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 15 9.403 1.792 0.088 0.685 0.857 0.643 CB 1.269 15 residues pruned to eliminate duplicates Z: 23 10.119 1.874 0.177 0.438 0.818 0.455 CB 1.275 23 residues pruned to eliminate duplicates Z: 12 6.720 1.792 0.220 0.611 0.909 0.545 CB 0.918 12 residues pruned to eliminate duplicates Z: 20 16.451 1.926 0.385 0.647 0.842 0.579 N 1.464 20 residues pruned to eliminate duplicates Z: 23 15.330 1.802 0.390 0.579 0.955 0.636 CB 1.267 23 residues pruned to eliminate duplicates Z: 15 12.744 1.923 0.402 0.614 0.857 0.786 CB 1.323 15 residues pruned to eliminate duplicates Z: 14 9.724 1.996 0.315 0.492 0.769 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 22 15.988 1.876 0.320 0.601 0.905 0.714 N 1.416 22 residues pruned to eliminate duplicates Z: 19 17.052 1.910 0.361 0.700 0.889 0.778 CB 1.449 19 residues pruned to eliminate duplicates Z: 21 16.799 1.803 0.445 0.639 0.950 0.750 CB 1.332 21 residues pruned to eliminate duplicates Z: 21 15.910 1.885 0.360 0.572 0.900 0.700 CB 1.438 21 residues pruned to eliminate duplicates Z: 19 15.777 1.955 0.363 0.627 0.833 0.778 N 1.486 19 residues pruned to eliminate duplicates Z: 19 17.066 1.918 0.320 0.685 0.889 0.778 CB 1.509 19 residues pruned to eliminate duplicates Z: 10 11.757 1.846 0.652 0.585 0.889 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 18 18.191 1.939 0.387 0.713 0.941 0.765 CB 1.438 18 residues pruned to eliminate duplicates Z: 8 4.870 1.885 0.302 0.538 0.857 0.571 CB 0.843 8 residues pruned to eliminate duplicates Z: 16 6.771 1.844 0.271 0.287 0.800 0.400 CB 1.185 16 residues pruned to eliminate duplicates Z: 11 5.466 1.736 0.254 0.383 0.900 0.500 CB 0.999 11 residues pruned to eliminate duplicates Z: 15 10.289 1.918 0.402 0.430 0.929 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 4.490 1.658 -0.007 0.550 1.000 0.571 CB 0.982 8 residues pruned to eliminate duplicates Z: 10 3.513 1.828 0.201 0.159 0.889 0.444 CB 0.910 10 residues pruned to eliminate duplicates Z: 15 6.815 1.954 0.322 0.279 0.857 0.643 CB 1.057 15 residues pruned to eliminate duplicates Z: 16 6.572 1.906 0.455 0.223 0.867 0.533 CB 0.976 16 residues pruned to eliminate duplicates Z: 16 9.287 1.876 0.504 0.293 0.867 0.600 CB 1.235 16 residues pruned to eliminate duplicates Z: 18 5.197 1.728 0.430 0.309 0.824 0.588 CB 0.766 13 residues pruned to eliminate duplicates Z: 9 16.165 2.285 0.292 0.858 1.000 0.750 CB 1.426 10 residues pruned to eliminate duplicates Z: 17 21.415 1.972 0.377 0.890 1.000 0.750 CB 1.419 17 residues pruned to eliminate duplicates Z: 13 10.654 1.991 0.480 0.458 0.750 0.500 CB 1.453 13 residues pruned to eliminate duplicates Z: 9 9.087 2.203 0.248 0.607 0.750 0.500 CB 1.408 9 residues pruned to eliminate duplicates Z: 11 8.681 1.912 0.711 0.634 0.800 0.500 CB 0.924 9 residues pruned to eliminate duplicates Z: 18 17.427 1.822 0.425 0.809 1.000 0.529 CB 1.243 19 residues pruned to eliminate duplicates Z: 15 19.100 1.970 0.650 0.885 1.000 0.714 CB 1.134 15 residues pruned to eliminate duplicates Z: 14 13.198 2.056 0.587 0.584 0.846 0.538 CB 1.223 13 residues pruned to eliminate duplicates Z: 15 20.852 2.004 0.535 0.907 1.000 0.929 CB 1.287 15 residues pruned to eliminate duplicates Z: 15 17.176 2.024 0.655 0.628 0.929 0.643 CB 1.309 15 residues pruned to eliminate duplicates Z: 19 18.161 1.919 0.523 0.732 0.944 0.667 CB 1.259 19 residues pruned to eliminate duplicates Z: 24 22.339 1.947 0.696 0.631 0.913 0.565 CB 1.366 23 residues pruned to eliminate duplicates Z: 15 23.163 2.005 0.820 0.738 1.000 0.643 CB 1.371 17 residues pruned to eliminate duplicates Z: 15 22.264 1.896 0.669 0.816 1.000 0.714 CB 1.429 15 residues pruned to eliminate duplicates Z: 36 17.065 1.785 0.646 0.499 0.829 0.457 CB 1.186 28 residues pruned to eliminate duplicates Z: 6 3.002 1.288 0.602 0.475 1.000 1.000 N 0.668 6 residues pruned to eliminate duplicates Z: 14 7.994 1.831 0.529 0.422 0.846 0.538 N 1.015 14 residues pruned to eliminate duplicates Z: 19 11.516 1.806 0.438 0.446 0.889 0.500 CB 1.243 26 residues pruned to eliminate duplicates Z: 9 5.891 1.765 0.370 0.545 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 31 16.770 1.886 0.445 0.475 0.867 0.467 CB 1.329 29 residues pruned to eliminate duplicates Z: 7 8.293 1.861 0.391 0.705 1.000 0.833 CB 1.085 10 residues pruned to eliminate duplicates Z: 6 6.744 1.715 0.412 0.818 0.800 0.800 CB 1.182 6 residues pruned to eliminate duplicates Z: 21 11.947 1.760 0.511 0.474 0.900 0.600 N 1.147 21 residues pruned to eliminate duplicates Z: 37 16.872 1.871 0.483 0.392 0.861 0.444 CB 1.320 28 residues pruned to eliminate duplicates Z: 8 5.176 1.838 0.418 0.418 0.857 0.571 N 0.953 8 residues pruned to eliminate duplicates Z: 9 3.603 1.695 0.430 0.269 0.625 0.125 CB 1.093 Z: 7 4.534 1.399 0.398 0.626 1.000 0.333 N 0.840 Z: 9 8.702 1.649 0.816 0.493 0.875 0.500 O 1.182 13 residues pruned to eliminate duplicates Z: 12 13.385 1.749 0.463 0.714 1.000 0.636 CB 1.299 21 residues pruned to eliminate duplicates Z: 6 10.524 1.927 0.990 0.521 1.000 0.600 CB 1.202 Z: 14 11.445 1.526 0.489 0.875 0.923 0.846 CB 1.100 19 residues pruned to eliminate duplicates Z: 9 8.754 1.678 0.507 0.803 1.000 0.875 CB 0.940 9 residues pruned to eliminate duplicates Z: 15 8.171 1.695 0.509 0.422 0.857 0.500 CB 1.080 15 residues pruned to eliminate duplicates Z: 23 11.919 1.741 0.399 0.487 0.909 0.545 CB 1.163 17 residues pruned to eliminate duplicates Z: 14 10.484 1.710 0.270 0.821 0.923 0.846 CB 1.099 14 residues pruned to eliminate duplicates Z: 16 7.547 1.709 0.051 0.423 0.933 0.333 CB 1.260 16 residues pruned to eliminate duplicates Z: 12 9.810 1.814 0.321 0.447 1.000 0.545 CB 1.304 13 residues pruned to eliminate duplicates Z: 15 7.254 1.581 0.472 0.544 0.714 0.143 CB 1.117 15 residues pruned to eliminate duplicates Z: 14 7.995 1.666 0.482 0.374 0.923 0.462 N 1.113 12 residues pruned to eliminate duplicates Z: 6 4.778 1.587 0.536 0.339 1.000 0.400 N 1.044 Z: 8 4.847 1.338 0.590 0.489 1.000 0.286 N 0.870 14 residues pruned to eliminate duplicates Z: 16 10.638 1.745 0.758 0.398 0.933 0.333 CB 1.068 16 residues pruned to eliminate duplicates Z: 7 9.506 1.776 0.767 0.539 1.000 0.833 N 1.191 9 residues pruned to eliminate duplicates Z: 8 6.168 1.756 0.315 0.624 0.857 0.286 CB 1.048 15 residues pruned to eliminate duplicates Z: 20 13.013 1.736 0.467 0.546 0.895 0.474 CB 1.253 15 residues pruned to eliminate duplicates Z: 9 9.306 1.592 0.880 0.855 1.000 0.625 CB 0.812 9 residues pruned to eliminate duplicates Z: 12 9.974 1.817 0.659 0.672 0.909 0.364 CB 0.937 12 residues pruned to eliminate duplicates Z: 14 9.644 1.791 0.545 0.579 0.846 0.385 CB 1.059 14 residues pruned to eliminate duplicates Z: 12 8.066 1.727 0.535 0.605 0.909 0.727 CB 0.914 12 residues pruned to eliminate duplicates Z: 13 8.554 1.742 0.364 0.631 0.917 0.667 CB 1.002 13 residues pruned to eliminate duplicates Z: 14 7.074 1.637 0.513 0.544 0.769 0.385 CB 0.986 14 residues pruned to eliminate duplicates Z: 13 6.540 1.771 0.256 0.624 0.833 0.500 CB 0.906 13 residues pruned to eliminate duplicates Z: 13 7.250 1.759 0.540 0.665 0.750 0.583 CB 0.884 13 residues pruned to eliminate duplicates Z: 13 9.947 1.807 0.431 0.599 1.000 0.583 CB 1.010 13 residues pruned to eliminate duplicates Z: 16 8.535 1.650 0.514 0.500 1.000 0.600 CB 0.882 16 residues pruned to eliminate duplicates Z: 14 7.940 1.733 0.467 0.567 0.846 0.615 CB 0.960 14 residues pruned to eliminate duplicates Z: 13 5.624 1.602 0.500 0.541 0.667 0.167 CB 0.974 Z: 9 7.798 1.702 0.384 0.831 0.875 0.625 CB 1.004 9 residues pruned to eliminate duplicates Z: 8 9.648 1.847 0.460 0.805 0.857 0.429 CB 1.209 9 residues pruned to eliminate duplicates Z: 7 8.546 1.774 0.619 0.838 0.833 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 10 7.756 1.808 0.469 0.552 0.667 0.222 CB 1.387 10 residues pruned to eliminate duplicates Z: 11 7.229 1.675 0.384 0.548 0.800 0.400 CB 1.176 11 residues pruned to eliminate duplicates Z: 16 17.418 1.981 0.599 0.833 0.933 0.800 CB 1.141 16 residues pruned to eliminate duplicates Z: 15 15.658 1.997 0.454 0.801 0.857 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 23 17.404 1.844 0.543 0.689 0.955 0.636 CB 1.149 28 residues pruned to eliminate duplicates Z: 14 23.966 2.091 0.844 0.881 0.923 0.769 CB 1.352 22 residues pruned to eliminate duplicates Z: 16 18.903 2.009 0.421 0.932 1.000 0.800 CB 1.194 16 residues pruned to eliminate duplicates Z: 20 16.452 1.868 0.565 0.646 0.895 0.632 CB 1.259 14 residues pruned to eliminate duplicates Z: 14 19.592 2.032 0.502 0.874 1.000 0.538 CB 1.296 14 residues pruned to eliminate duplicates Z: 14 17.004 2.052 0.513 0.803 0.923 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 17 20.754 1.976 0.659 0.860 0.938 0.688 CB 1.241 20 residues pruned to eliminate duplicates Z: 15 17.894 1.936 0.743 0.895 0.929 0.643 CB 1.095 15 residues pruned to eliminate duplicates Z: 15 17.234 1.895 0.595 0.772 0.929 0.429 CB 1.290 16 residues pruned to eliminate duplicates Z: 17 16.665 1.933 0.689 0.828 0.812 0.625 CB 1.183 17 residues pruned to eliminate duplicates Z: 25 15.071 1.801 0.531 0.608 0.958 0.625 CB 1.051 25 residues pruned to eliminate duplicates Z: 15 13.151 1.819 0.748 0.756 0.857 0.643 CB 1.026 15 residues pruned to eliminate duplicates Z: 22 18.218 1.825 0.608 0.747 1.000 0.429 CB 1.086 16 residues pruned to eliminate duplicates Z: 17 17.466 1.882 0.530 0.807 1.000 0.500 CB 1.160 17 residues pruned to eliminate duplicates Z: 6 3.900 1.501 0.590 0.343 1.000 0.800 CB 0.867 6 residues pruned to eliminate duplicates Z: 20 12.803 1.863 0.555 0.564 0.842 0.737 CB 1.131 20 residues pruned to eliminate duplicates Z: 10 8.308 1.637 0.509 0.644 1.000 0.778 CB 0.980 10 residues pruned to eliminate duplicates Z: 12 12.209 1.593 0.654 0.582 1.000 0.727 CB 1.291 12 residues pruned to eliminate duplicates Z: 10 13.434 1.626 0.661 0.818 1.000 0.556 N 1.258 10 residues pruned to eliminate duplicates 372 residues left after pruning, divided into chains as follows: A: 20 B: 17 C: 12 D: 23 E: 11 F: 19 G: 20 H: 48 I: 22 J: 23 K: 35 L: 38 M: 20 N: 20 O: 11 P: 22 Q: 11 CC for partial structure against native data = 24.96 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.589, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.697, Connect. = 0.693 for dens.mod. cycle 2 = 0.300, Contrast = 0.787, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.796, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.804, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.805, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.805, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.802, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2914 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.232 1.861 0.470 0.908 1.000 1.000 CB 1.250 B: 14 18.346 1.901 0.596 0.911 0.923 0.769 CB 1.288 11 residues pruned to eliminate duplicates C: 13 13.425 1.958 0.381 0.847 0.917 0.833 CB 1.161 D: 14 20.381 1.926 0.474 0.923 1.000 1.000 CB 1.399 13 residues pruned to eliminate duplicates E: 15 23.543 1.956 0.520 0.860 1.000 0.786 CB 1.556 F: 15 8.948 1.852 0.554 0.359 0.786 0.286 N 1.231 G: 9 11.250 1.960 0.183 0.871 1.000 0.875 CB 1.251 H: 18 16.908 1.827 0.301 0.846 0.941 0.824 CB 1.362 I: 8 8.676 1.928 0.652 0.423 0.857 0.571 CB 1.301 J: 15 18.417 1.829 0.808 0.823 0.929 0.714 CB 1.212 14 residues pruned to eliminate duplicates K: 14 21.658 2.079 0.517 0.858 1.000 0.615 CB 1.403 18 residues pruned to eliminate duplicates L: 14 9.290 1.839 0.541 0.321 0.846 0.231 CB 1.308 M: 22 10.084 1.734 0.453 0.582 0.762 0.524 CB 1.060 N: 6 4.790 1.719 0.195 0.787 1.000 0.800 CB 0.811 5 residues pruned to eliminate duplicates O: 6 13.685 1.771 0.757 0.807 1.000 1.000 CB 1.505 P: 13 15.867 1.684 0.528 0.880 1.000 0.917 CB 1.290 Q: 12 21.469 1.865 0.883 0.840 1.000 1.000 CB 1.376 R: 21 10.152 1.726 0.432 0.420 0.800 0.500 CB 1.248 17 residues pruned to eliminate duplicates S: 17 14.840 1.797 0.478 0.767 0.875 0.688 CB 1.260 T: 12 8.740 1.980 0.388 0.452 0.909 0.636 CB 1.108 U: 7 9.319 1.801 0.853 0.522 0.833 0.833 CB 1.339 7 residues pruned to eliminate duplicates V: 11 15.684 2.002 0.857 0.760 0.800 0.600 CB 1.324 11 residues pruned to eliminate duplicates W: 8 5.928 1.849 0.048 0.820 0.714 0.714 CB 1.227 7 residues pruned to eliminate duplicates X: 13 9.510 1.755 0.484 0.437 0.917 0.417 CB 1.227 Y: 11 25.484 2.147 0.795 0.841 1.000 0.800 CB 1.559 Z: 13 22.423 2.043 0.537 0.865 1.000 0.833 CB 1.511 13 residues pruned to eliminate duplicates Z: 11 5.393 1.632 0.544 0.327 0.700 0.400 CB 1.169 Z: 11 14.780 1.801 0.714 0.771 0.900 0.900 CB 1.323 11 residues pruned to eliminate duplicates Z: 13 23.721 2.067 0.785 0.836 1.000 0.833 CB 1.389 11 residues pruned to eliminate duplicates Z: 12 19.142 1.922 0.685 0.846 1.000 0.818 N 1.325 11 residues pruned to eliminate duplicates Z: 9 6.495 1.847 0.683 0.476 0.875 0.750 CB 0.865 11 residues pruned to eliminate duplicates Z: 13 19.419 2.012 0.610 0.870 0.917 0.917 N 1.378 13 residues pruned to eliminate duplicates Z: 15 26.939 2.018 0.667 0.872 1.000 0.857 CB 1.560 15 residues pruned to eliminate duplicates Z: 12 14.375 1.788 0.522 0.769 0.909 0.909 CB 1.381 12 residues pruned to eliminate duplicates Z: 13 15.206 1.828 0.361 0.773 1.000 0.833 CB 1.386 Z: 11 18.809 1.905 0.510 0.815 1.000 0.900 CB 1.573 11 residues pruned to eliminate duplicates Z: 8 4.776 1.729 0.265 0.368 0.857 0.714 CB 1.109 Z: 6 3.643 1.644 -0.262 0.768 0.800 0.800 N 1.324 6 residues pruned to eliminate duplicates Z: 19 22.073 2.045 0.557 0.624 0.944 0.667 CB 1.539 16 residues pruned to eliminate duplicates Z: 15 16.305 1.915 0.352 0.872 1.000 0.786 CB 1.226 14 residues pruned to eliminate duplicates Z: 10 8.947 1.658 0.167 0.804 0.889 0.667 CB 1.330 Z: 6 3.333 1.688 0.772 0.560 0.800 0.400 CB 0.588 Z: 11 4.669 1.609 0.150 0.379 0.800 0.400 CB 1.134 11 residues pruned to eliminate duplicates Z: 10 14.773 1.981 1.055 0.815 0.889 0.667 CB 1.035 10 residues pruned to eliminate duplicates Z: 10 2.771 1.496 0.425 0.204 0.667 0.333 CB 0.923 Z: 17 12.101 1.855 0.541 0.522 0.812 0.625 CB 1.274 17 residues pruned to eliminate duplicates Z: 6 8.553 1.585 0.448 0.817 1.000 0.800 N 1.266 Z: 13 19.607 1.983 0.491 0.852 1.000 0.750 CB 1.416 13 residues pruned to eliminate duplicates Z: 15 12.549 1.917 0.374 0.710 0.929 0.643 CB 1.133 16 residues pruned to eliminate duplicates Z: 6 8.074 1.587 0.526 0.768 1.000 0.800 CB 1.176 6 residues pruned to eliminate duplicates Z: 21 13.003 1.770 0.519 0.478 0.850 0.600 CB 1.300 10 residues pruned to eliminate duplicates Z: 13 13.918 1.596 0.704 0.879 1.000 0.667 N 1.071 13 residues pruned to eliminate duplicates Z: 14 14.940 1.648 0.523 0.853 1.000 0.923 CB 1.221 14 residues pruned to eliminate duplicates Z: 7 7.435 1.788 0.600 0.827 0.833 0.833 CB 0.959 7 residues pruned to eliminate duplicates Z: 8 5.709 1.731 0.671 0.866 0.857 0.857 CB 0.637 6 residues pruned to eliminate duplicates Z: 8 8.039 1.668 0.641 0.855 0.857 0.571 CB 0.956 Z: 8 5.555 1.440 0.561 0.740 0.714 0.571 CB 1.054 8 residues pruned to eliminate duplicates Z: 14 18.674 2.078 0.310 0.923 1.000 0.923 CB 1.337 15 residues pruned to eliminate duplicates Z: 14 12.545 1.683 0.272 0.891 0.923 0.923 N 1.266 13 residues pruned to eliminate duplicates Z: 13 23.776 2.048 0.535 0.896 1.000 0.667 CB 1.564 13 residues pruned to eliminate duplicates Z: 7 4.065 1.760 0.371 0.557 0.667 0.500 CB 0.976 Z: 8 8.986 1.873 0.526 0.489 1.000 0.714 CB 1.201 13 residues pruned to eliminate duplicates Z: 12 9.658 1.593 0.630 0.807 0.909 0.545 CB 0.944 Z: 14 19.448 1.948 0.611 0.856 0.846 0.769 CB 1.498 14 residues pruned to eliminate duplicates Z: 7 7.357 1.845 0.445 0.788 1.000 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 6.352 1.791 0.595 0.787 0.833 0.833 CB 0.847 8 residues pruned to eliminate duplicates Z: 11 4.761 2.152 -0.025 0.417 0.800 0.600 CB 0.978 11 residues pruned to eliminate duplicates Z: 7 6.393 1.920 0.318 0.488 0.833 0.833 CB 1.253 Z: 12 4.106 1.712 0.318 0.447 0.636 0.455 CB 0.911 10 residues pruned to eliminate duplicates Z: 12 11.361 2.179 0.235 0.544 0.909 0.636 CB 1.341 14 residues pruned to eliminate duplicates Z: 6 7.041 1.557 0.842 0.659 0.800 0.800 O 1.183 Z: 10 3.220 1.775 0.052 0.415 0.889 0.556 CB 0.707 10 residues pruned to eliminate duplicates Z: 12 6.705 2.035 0.304 0.936 1.000 1.000 CB 0.531 Z: 9 12.319 1.933 0.604 0.867 0.875 0.625 CB 1.174 10 residues pruned to eliminate duplicates Z: 17 15.259 1.673 0.528 0.864 0.938 0.875 CB 1.167 12 residues pruned to eliminate duplicates Z: 9 9.348 1.549 0.510 0.831 1.000 0.875 CB 1.061 9 residues pruned to eliminate duplicates Z: 13 9.818 1.818 0.902 0.519 0.833 0.667 CB 0.966 Z: 6 2.802 1.603 0.361 0.296 0.600 0.600 N 1.202 Z: 13 16.670 1.976 0.542 0.801 1.000 0.750 CB 1.214 13 residues pruned to eliminate duplicates Z: 15 26.564 2.053 0.702 0.870 1.000 0.786 CB 1.483 15 residues pruned to eliminate duplicates Z: 8 2.194 1.785 0.307 0.832 1.000 0.714 CB 0.267 Z: 13 17.217 1.905 0.389 0.810 0.917 0.917 CB 1.565 13 residues pruned to eliminate duplicates Z: 11 19.549 2.031 0.609 0.859 1.000 0.800 CB 1.392 11 residues pruned to eliminate duplicates Z: 12 8.107 1.597 0.504 0.830 0.818 0.364 CB 0.935 12 residues pruned to eliminate duplicates Z: 9 2.786 1.553 0.538 0.840 1.000 0.875 CB 0.308 Z: 6 3.108 1.266 0.369 0.414 1.000 0.800 CB 0.878 Z: 20 14.441 1.864 0.322 0.567 0.842 0.474 CB 1.497 14 residues pruned to eliminate duplicates Z: 10 13.931 1.798 0.640 0.849 0.889 0.889 CB 1.312 10 residues pruned to eliminate duplicates Z: 13 8.908 1.658 0.443 0.479 0.833 0.750 CB 1.318 7 residues pruned to eliminate duplicates Z: 8 3.422 1.569 0.382 0.275 0.714 0.571 N 1.077 Z: 13 18.331 1.893 0.377 0.843 1.000 0.750 N 1.512 13 residues pruned to eliminate duplicates Z: 12 4.756 1.584 0.397 0.136 0.818 0.545 N 1.245 Z: 9 4.841 1.703 0.562 0.348 0.750 0.625 CB 1.012 Z: 12 11.619 1.842 0.361 0.685 0.909 0.636 CB 1.298 Z: 13 10.883 1.853 0.216 0.810 0.917 0.667 CB 1.162 13 residues pruned to eliminate duplicates Z: 10 11.377 1.858 0.717 0.862 0.889 0.778 CB 0.982 Z: 8 6.648 1.868 0.421 0.535 0.714 0.286 N 1.280 8 residues pruned to eliminate duplicates Z: 8 10.025 2.059 0.745 0.424 0.857 0.429 N 1.331 9 residues pruned to eliminate duplicates Z: 6 9.006 1.907 0.636 0.621 1.000 0.600 CB 1.152 Z: 11 9.327 1.749 0.361 0.899 1.000 1.000 CB 0.885 10 residues pruned to eliminate duplicates Z: 16 13.793 1.962 0.057 0.915 1.000 0.867 CB 1.214 17 residues pruned to eliminate duplicates Z: 6 2.121 1.693 0.056 0.418 1.000 0.800 CB 0.578 Z: 11 8.230 1.969 0.536 0.450 0.800 0.700 CB 1.133 11 residues pruned to eliminate duplicates Z: 7 6.596 1.621 0.968 0.734 0.833 0.667 CB 0.821 Z: 20 14.226 1.775 0.813 0.523 1.000 0.579 CB 0.991 20 residues pruned to eliminate duplicates Z: 18 15.236 1.818 0.334 0.852 1.000 0.941 CB 1.127 18 residues pruned to eliminate duplicates Z: 11 11.337 1.906 0.477 0.573 0.900 0.500 CB 1.318 6 residues pruned to eliminate duplicates Z: 11 2.973 1.562 0.230 0.326 0.800 0.400 CB 0.741 Z: 6 4.407 1.696 0.460 0.829 0.800 0.600 CB 0.749 Z: 9 10.518 1.613 0.955 0.757 0.875 0.625 CB 1.072 9 residues pruned to eliminate duplicates Z: 6 2.163 1.819 0.128 0.499 1.000 0.400 CB 0.472 6 residues pruned to eliminate duplicates Z: 14 19.729 1.839 0.746 0.873 0.923 0.846 CB 1.345 14 residues pruned to eliminate duplicates Z: 14 15.301 1.832 0.483 0.838 0.923 0.692 CB 1.265 14 residues pruned to eliminate duplicates Z: 9 4.595 1.801 -0.001 0.396 0.875 0.750 CB 1.151 Z: 12 17.889 2.064 0.407 0.878 1.000 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 14 9.978 1.967 0.501 0.423 0.846 0.615 CB 1.200 14 residues pruned to eliminate duplicates Z: 13 6.718 1.748 0.175 0.603 0.833 0.833 CB 1.027 13 residues pruned to eliminate duplicates Z: 10 11.575 1.899 0.901 0.872 1.000 1.000 CB 0.779 Z: 7 2.401 1.637 0.355 0.309 0.667 0.500 CB 0.819 Z: 8 7.226 1.946 0.164 0.630 0.714 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 13 9.063 1.614 0.830 0.541 0.833 0.417 CB 1.021 13 residues pruned to eliminate duplicates Z: 9 12.204 1.618 0.728 0.848 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 18 16.662 1.879 0.352 0.638 0.941 0.765 CB 1.486 18 residues pruned to eliminate duplicates Z: 11 8.589 1.710 0.510 0.474 0.900 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 2.655 1.395 1.015 0.219 0.571 0.286 N 0.869 Z: 19 8.511 1.814 0.146 0.360 0.833 0.556 CB 1.346 14 residues pruned to eliminate duplicates Z: 16 22.577 2.011 0.663 0.876 1.000 0.667 CB 1.267 16 residues pruned to eliminate duplicates Z: 9 11.105 1.845 0.515 0.745 0.875 0.750 CB 1.289 9 residues pruned to eliminate duplicates Z: 6 4.419 1.577 0.833 0.752 1.000 0.800 CB 0.546 4 residues pruned to eliminate duplicates Z: 10 16.411 1.914 0.723 0.625 1.000 0.889 CB 1.474 10 residues pruned to eliminate duplicates Z: 6 2.994 1.376 0.402 0.408 0.800 0.400 N 0.955 Z: 10 9.827 1.855 0.502 0.695 1.000 0.778 CB 0.984 Z: 23 8.035 1.657 0.288 0.447 0.864 0.591 CB 0.982 15 residues pruned to eliminate duplicates Z: 12 5.169 1.698 0.035 0.856 1.000 0.727 CB 0.654 8 residues pruned to eliminate duplicates Z: 15 7.808 1.603 0.460 0.459 0.929 0.429 CB 1.001 15 residues pruned to eliminate duplicates Z: 7 8.647 1.605 0.563 0.632 1.000 0.833 N 1.243 Z: 11 24.019 2.123 0.734 0.887 1.000 0.900 N 1.488 11 residues pruned to eliminate duplicates Z: 10 11.300 1.470 0.610 0.876 1.000 0.778 O 1.157 Z: 7 8.837 1.658 0.846 0.731 0.833 0.833 CB 1.149 6 residues pruned to eliminate duplicates Z: 8 4.143 1.775 0.320 0.282 0.714 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 14 15.415 1.829 0.465 0.787 0.923 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 9 5.315 1.522 0.396 0.384 0.750 0.500 N 1.334 6 residues pruned to eliminate duplicates Z: 18 22.517 2.064 0.512 0.689 0.941 0.647 CB 1.564 11 residues pruned to eliminate duplicates Z: 15 11.196 1.723 0.707 0.813 1.000 0.643 CB 0.775 15 residues pruned to eliminate duplicates Z: 8 4.443 1.820 0.120 0.724 0.714 0.571 CB 0.942 Z: 6 8.032 1.596 0.638 0.813 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 11 16.520 1.756 0.671 0.810 1.000 0.700 CA 1.359 11 residues pruned to eliminate duplicates Z: 13 6.183 1.725 0.128 0.517 0.833 0.667 CB 1.083 13 residues pruned to eliminate duplicates Z: 13 14.500 1.800 0.549 0.811 0.917 0.583 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 4.854 1.633 0.160 0.645 0.778 0.667 CB 0.959 Z: 13 5.489 1.880 -0.049 0.297 0.917 0.500 CB 1.213 10 residues pruned to eliminate duplicates Z: 13 5.043 1.453 0.739 0.308 0.833 0.500 CB 0.856 13 residues pruned to eliminate duplicates Z: 20 17.111 1.763 0.752 0.565 0.947 0.579 N 1.259 19 residues pruned to eliminate duplicates Z: 6 5.332 1.270 0.350 0.812 1.000 1.000 C 1.060 7 1.009 1.631 0.180 0.301 0.333 0.333 CB 0.801 ? Z: 11 4.110 1.573 0.449 0.420 0.800 0.400 CB 0.775 11 residues pruned to eliminate duplicates Z: 9 8.210 1.583 0.694 0.674 0.750 0.625 N 1.230 9 residues pruned to eliminate duplicates Z: 6 4.452 1.241 0.655 0.730 1.000 0.600 CB 0.788 Z: 12 8.366 1.725 0.448 0.632 0.909 0.727 CB 0.981 6 residues pruned to eliminate duplicates 9 1.695 1.623 0.424 0.295 0.875 0.500 CB 0.372 ? Z: 15 13.359 1.926 0.374 0.790 0.929 0.714 CB 1.126 16 residues pruned to eliminate duplicates Z: 12 4.240 1.587 0.494 0.384 0.636 0.273 CB 0.959 7 residues pruned to eliminate duplicates Z: 9 8.239 1.594 1.095 0.892 0.875 0.625 CB 0.716 9 residues pruned to eliminate duplicates Z: 10 4.284 1.484 0.533 0.386 0.778 0.444 CB 0.911 Z: 8 3.165 1.614 0.147 0.442 0.857 0.571 CB 0.800 4 residues pruned to eliminate duplicates Z: 10 10.841 1.685 0.444 0.840 1.000 0.889 CB 1.108 10 residues pruned to eliminate duplicates Z: 12 9.656 1.588 0.367 0.869 0.909 0.636 CB 1.078 12 residues pruned to eliminate duplicates Z: 7 3.314 1.591 0.614 0.251 0.667 0.500 N 1.053 Z: 7 3.925 1.621 0.189 0.768 1.000 1.000 CB 0.656 Z: 10 13.730 1.974 0.381 0.841 0.889 0.778 O 1.408 10 residues pruned to eliminate duplicates Z: 10 4.797 1.768 0.206 0.405 0.778 0.556 CB 1.065 Z: 7 6.618 1.511 0.109 0.764 1.000 0.667 CB 1.274 5 residues pruned to eliminate duplicates Z: 7 2.154 1.528 0.234 0.351 0.667 0.500 CB 0.822 Z: 8 2.901 1.614 0.089 0.432 0.857 0.429 CB 0.781 Z: 9 9.171 1.658 0.928 0.601 0.750 0.500 CA 1.227 9 residues pruned to eliminate duplicates Z: 10 6.854 1.833 0.342 0.486 0.889 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 17 10.893 1.712 0.401 0.652 0.812 0.625 CB 1.214 17 residues pruned to eliminate duplicates Z: 8 3.729 1.518 0.943 0.258 0.571 0.286 N 1.103 8 residues pruned to eliminate duplicates Z: 9 6.354 1.642 0.333 0.444 0.875 0.625 CA 1.242 Z: 6 4.611 1.615 0.233 0.519 1.000 0.800 CB 1.017 Z: 20 7.692 1.656 0.330 0.261 0.842 0.526 CB 1.251 19 residues pruned to eliminate duplicates Z: 14 5.112 1.515 0.536 0.465 0.692 0.538 CB 0.912 10 residues pruned to eliminate duplicates Z: 14 20.422 1.976 0.808 0.752 0.923 0.846 CB 1.372 23 residues pruned to eliminate duplicates Z: 7 2.235 1.443 0.501 0.270 0.500 0.333 N 1.094 Z: 8 2.809 1.644 0.147 0.434 0.857 0.714 CB 0.703 7 residues pruned to eliminate duplicates Z: 9 7.765 1.625 0.709 0.688 0.875 0.750 CB 0.950 Z: 8 4.787 1.572 0.503 0.387 0.857 0.571 CB 1.007 6 residues pruned to eliminate duplicates Z: 9 7.647 1.503 0.344 0.807 0.875 0.625 O 1.170 9 residues pruned to eliminate duplicates Z: 6 3.737 1.531 0.455 0.690 1.000 0.800 CB 0.631 6 residues pruned to eliminate duplicates Z: 8 6.275 1.565 0.222 0.826 1.000 0.714 CB 0.935 7 residues pruned to eliminate duplicates Z: 14 11.282 1.762 1.075 0.554 0.769 0.462 N 1.055 14 residues pruned to eliminate duplicates Z: 14 10.225 1.568 0.423 0.810 0.923 0.538 CB 1.050 14 residues pruned to eliminate duplicates 6 0.871 1.264 0.698 0.333 0.600 0.400 CB 0.363 ? 6 0.942 1.717 0.001 0.827 1.000 1.000 CB 0.185 ? Z: 8 14.294 1.951 0.465 0.707 1.000 0.714 N 1.567 8 residues pruned to eliminate duplicates Z: 22 9.544 1.746 0.441 0.537 0.714 0.571 N 1.117 22 residues pruned to eliminate duplicates Z: 9 5.865 1.785 0.420 0.288 1.000 0.625 CB 1.038 Z: 22 11.383 1.843 0.583 0.521 0.714 0.381 N 1.168 22 residues pruned to eliminate duplicates Z: 15 14.434 1.951 0.443 0.731 1.000 0.643 CB 1.113 15 residues pruned to eliminate duplicates Z: 7 5.651 1.950 0.360 0.570 0.833 0.667 CB 0.975 7 residues pruned to eliminate duplicates Z: 9 10.209 1.812 0.707 0.760 0.875 0.875 CB 1.059 10 residues pruned to eliminate duplicates Z: 13 2.151 1.484 0.537 0.221 0.500 0.417 CB 0.756 Z: 9 4.628 1.611 0.279 0.265 0.875 0.625 CB 1.187 9 residues pruned to eliminate duplicates Z: 15 7.453 1.713 0.518 0.469 0.857 0.786 CB 0.922 13 residues pruned to eliminate duplicates Z: 7 4.105 1.461 0.623 0.268 0.833 0.500 N 1.104 Z: 7 3.073 1.356 0.478 0.507 0.667 0.500 N 0.932 5 residues pruned to eliminate duplicates Z: 7 2.473 1.365 0.110 0.378 0.833 0.333 CB 0.911 Z: 11 11.940 1.667 0.699 0.838 0.900 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 6 3.264 1.418 0.047 0.756 1.000 0.800 CB 0.783 Z: 6 2.791 1.512 0.475 0.388 0.800 0.600 CB 0.788 Z: 26 8.539 1.647 0.512 0.427 0.800 0.560 CB 0.925 21 residues pruned to eliminate duplicates Z: 12 8.139 1.849 0.544 0.487 1.000 0.545 CB 0.871 12 residues pruned to eliminate duplicates Z: 7 6.695 1.592 0.796 0.525 1.000 0.333 CB 0.933 Z: 8 2.411 1.296 0.442 0.680 1.000 0.714 CB 0.413 Z: 7 2.654 1.554 0.016 0.285 0.833 0.333 O 1.049 7 residues pruned to eliminate duplicates Z: 7 2.630 1.608 0.328 0.398 1.000 0.667 CB 0.560 10 residues pruned to eliminate duplicates Z: 12 11.177 1.996 0.380 0.572 0.909 0.727 CB 1.256 11 residues pruned to eliminate duplicates Z: 7 3.667 1.456 0.511 0.227 0.833 0.500 O 1.123 Z: 12 6.006 1.570 0.183 0.820 0.909 0.727 CB 0.812 12 residues pruned to eliminate duplicates 6 1.492 1.599 -0.113 0.447 1.000 0.600 CB 0.497 ? Z: 8 13.792 1.908 0.599 0.727 1.000 0.571 CB 1.392 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.733 1.447 0.610 0.589 0.833 0.333 CB 0.914 7 residues pruned to eliminate duplicates Z: 10 12.542 1.641 0.736 0.675 1.000 0.444 CB 1.249 10 residues pruned to eliminate duplicates Z: 14 16.825 1.682 0.657 0.887 1.000 0.923 CB 1.207 14 residues pruned to eliminate duplicates Z: 13 15.943 1.682 0.699 0.830 1.000 0.833 CB 1.210 13 residues pruned to eliminate duplicates Z: 10 10.039 1.691 0.953 0.629 0.778 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 15 12.325 1.586 0.624 0.581 0.929 0.643 N 1.273 15 residues pruned to eliminate duplicates Z: 11 6.153 1.632 0.451 0.448 0.800 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 17 12.832 1.718 0.570 0.534 0.938 0.625 CB 1.227 16 residues pruned to eliminate duplicates Z: 13 18.190 1.720 0.771 0.859 1.000 0.833 CB 1.269 13 residues pruned to eliminate duplicates Z: 14 11.410 1.682 0.650 0.750 0.923 0.846 CB 0.989 14 residues pruned to eliminate duplicates Z: 6 5.938 1.749 0.800 0.647 0.800 0.400 CB 0.919 6 residues pruned to eliminate duplicates Z: 22 13.598 1.742 0.451 0.575 0.952 0.429 CB 1.146 22 residues pruned to eliminate duplicates Z: 13 13.031 1.757 0.473 0.891 1.000 0.833 CB 1.044 13 residues pruned to eliminate duplicates Z: 17 13.967 1.772 0.573 0.620 0.875 0.750 CB 1.279 23 residues pruned to eliminate duplicates Z: 7 3.344 1.372 0.832 0.307 0.667 0.667 CB 1.010 7 residues pruned to eliminate duplicates Z: 21 15.359 1.757 0.671 0.654 0.950 0.700 CB 1.067 21 residues pruned to eliminate duplicates Z: 6 11.311 1.847 0.594 0.661 1.000 1.000 CB 1.480 6 1.501 1.517 0.092 0.295 0.800 0.400 CB 0.636 ? Z: 17 18.898 1.782 0.785 0.720 1.000 0.438 CB 1.217 18 residues pruned to eliminate duplicates Z: 15 16.603 1.735 0.924 0.718 0.857 0.500 N 1.273 15 residues pruned to eliminate duplicates Z: 18 19.102 1.932 0.563 0.665 0.882 0.647 N 1.493 20 residues pruned to eliminate duplicates Z: 14 13.559 1.773 0.413 0.804 0.923 0.846 CB 1.248 14 residues pruned to eliminate duplicates Z: 15 10.576 1.905 0.382 0.500 0.786 0.571 CB 1.366 15 residues pruned to eliminate duplicates Z: 12 13.486 2.014 0.169 0.617 1.000 0.727 N 1.545 12 residues pruned to eliminate duplicates Z: 25 14.995 1.794 0.417 0.484 0.917 0.542 N 1.335 25 residues pruned to eliminate duplicates Z: 20 16.843 1.828 0.562 0.631 0.895 0.632 CB 1.336 20 residues pruned to eliminate duplicates Z: 15 15.698 1.749 0.385 0.808 0.929 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 19 19.552 1.900 0.493 0.690 0.944 0.778 N 1.445 19 residues pruned to eliminate duplicates Z: 17 19.973 1.977 0.472 0.742 0.938 0.812 N 1.473 17 residues pruned to eliminate duplicates Z: 19 18.734 1.927 0.423 0.665 0.944 0.667 CB 1.464 19 residues pruned to eliminate duplicates Z: 15 16.495 1.718 0.413 0.887 1.000 0.929 N 1.309 15 residues pruned to eliminate duplicates Z: 12 11.472 1.722 0.361 0.910 1.000 1.000 CB 1.047 11 residues pruned to eliminate duplicates Z: 15 14.246 1.702 0.369 0.862 1.000 0.786 CB 1.200 11 residues pruned to eliminate duplicates Z: 12 12.974 1.770 0.427 0.913 1.000 0.909 CB 1.096 12 residues pruned to eliminate duplicates Z: 15 10.114 1.744 0.327 0.746 0.929 0.857 CB 1.010 17 residues pruned to eliminate duplicates Z: 13 11.169 1.714 0.324 0.880 1.000 0.833 CB 1.029 13 residues pruned to eliminate duplicates Z: 13 15.215 1.837 0.524 0.871 1.000 0.667 CB 1.145 13 residues pruned to eliminate duplicates Z: 13 15.567 1.762 0.565 0.866 1.000 0.833 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 15.938 1.799 0.745 0.863 1.000 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 11 13.063 1.828 0.428 0.880 1.000 0.900 CB 1.148 11 residues pruned to eliminate duplicates Z: 11 15.903 1.794 0.704 0.823 1.000 0.800 CB 1.243 11 residues pruned to eliminate duplicates Z: 17 24.852 2.148 0.508 0.608 1.000 0.812 N 1.732 16 residues pruned to eliminate duplicates Z: 6 3.571 1.732 0.462 0.183 0.800 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 6 3.922 1.605 0.627 0.303 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 22 20.925 1.987 0.464 0.600 0.905 0.810 CB 1.577 22 residues pruned to eliminate duplicates Z: 9 6.233 1.411 0.473 0.581 1.000 0.500 N 0.981 9 residues pruned to eliminate duplicates Z: 17 23.941 2.156 0.659 0.595 0.938 0.875 CB 1.630 17 residues pruned to eliminate duplicates Z: 18 23.411 2.038 0.714 0.575 0.941 0.824 N 1.607 18 residues pruned to eliminate duplicates Z: 17 26.842 2.137 0.825 0.590 0.938 0.625 CB 1.683 17 residues pruned to eliminate duplicates Z: 16 24.423 2.001 0.664 0.882 1.000 0.867 CB 1.371 16 residues pruned to eliminate duplicates Z: 20 26.175 2.126 0.628 0.582 1.000 0.789 CB 1.604 20 residues pruned to eliminate duplicates Z: 15 18.654 1.941 0.621 0.899 0.857 0.643 CB 1.321 15 residues pruned to eliminate duplicates Z: 19 26.454 2.117 0.832 0.579 0.944 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 23 19.166 2.014 0.533 0.546 0.909 0.636 N 1.391 23 residues pruned to eliminate duplicates Z: 27 25.828 1.884 0.860 0.605 0.962 0.692 CB 1.360 27 residues pruned to eliminate duplicates Z: 23 23.513 2.007 0.733 0.559 0.955 0.682 N 1.426 23 residues pruned to eliminate duplicates Z: 15 27.705 2.038 0.912 0.846 1.000 0.714 CB 1.413 15 residues pruned to eliminate duplicates Z: 15 23.484 2.034 0.712 0.831 0.929 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 25 27.159 1.962 0.934 0.626 0.958 0.583 CB 1.353 23 residues pruned to eliminate duplicates Z: 14 27.940 2.035 0.752 0.891 1.000 0.615 CB 1.562 14 residues pruned to eliminate duplicates Z: 23 24.195 2.013 0.796 0.627 0.864 0.727 CB 1.467 23 residues pruned to eliminate duplicates Z: 7 4.035 1.751 0.227 0.276 0.833 0.500 CB 1.186 7 residues pruned to eliminate duplicates Z: 8 5.290 1.936 0.078 0.449 0.857 0.429 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 5.664 2.027 0.161 0.452 0.833 0.333 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 3.669 1.820 -0.066 0.306 0.833 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 11 3.817 1.814 0.041 0.324 0.900 0.300 CB 0.861 11 residues pruned to eliminate duplicates Z: 10 6.588 1.932 0.382 0.342 0.778 0.333 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 6.386 1.862 0.235 0.313 0.900 0.400 CB 1.201 11 residues pruned to eliminate duplicates Z: 11 3.716 1.732 0.073 0.369 0.800 0.600 CB 0.910 11 residues pruned to eliminate duplicates Z: 7 2.236 1.700 -0.042 0.165 0.833 0.333 CB 1.012 5 residues pruned to eliminate duplicates Z: 12 11.340 1.806 0.504 0.635 1.000 0.364 CB 1.109 10 residues pruned to eliminate duplicates Z: 14 13.008 1.725 0.457 0.756 0.923 0.385 CB 1.238 15 residues pruned to eliminate duplicates Z: 13 16.312 1.825 0.615 0.817 1.000 0.667 CB 1.213 13 residues pruned to eliminate duplicates Z: 10 9.545 2.000 0.457 0.788 0.889 0.778 CB 0.954 10 residues pruned to eliminate duplicates Z: 9 9.139 1.949 0.383 0.370 0.875 0.500 N 1.575 9 residues pruned to eliminate duplicates Z: 12 8.950 1.887 0.541 0.447 0.636 0.364 N 1.541 12 residues pruned to eliminate duplicates Z: 12 6.560 1.836 0.315 0.450 0.818 0.636 CB 1.054 12 residues pruned to eliminate duplicates Z: 11 9.401 1.906 0.438 0.537 0.800 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 16 8.717 1.732 0.563 0.508 0.800 0.267 CB 1.031 16 residues pruned to eliminate duplicates Z: 16 7.649 1.694 0.460 0.448 0.733 0.467 CB 1.149 16 residues pruned to eliminate duplicates Z: 11 10.585 1.892 0.608 0.583 0.900 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 9 4.448 1.602 0.670 0.246 0.625 0.125 CA 1.261 Z: 12 12.158 1.913 0.278 0.634 0.909 0.818 CB 1.454 19 residues pruned to eliminate duplicates Z: 11 16.970 2.104 0.503 0.619 1.000 0.800 CB 1.515 12 residues pruned to eliminate duplicates Z: 8 13.444 2.023 0.489 0.817 1.000 0.857 CB 1.281 8 residues pruned to eliminate duplicates Z: 14 5.663 2.037 0.290 0.364 0.769 0.692 CB 0.899 14 residues pruned to eliminate duplicates Z: 19 10.142 1.851 0.610 0.414 0.722 0.611 CB 1.216 16 residues pruned to eliminate duplicates Z: 12 17.194 1.794 0.712 0.798 1.000 0.636 CB 1.300 12 residues pruned to eliminate duplicates Z: 14 13.304 1.993 0.361 0.473 0.923 0.385 CB 1.515 14 residues pruned to eliminate duplicates Z: 16 14.506 2.020 0.399 0.594 0.867 0.667 CB 1.398 16 residues pruned to eliminate duplicates Z: 17 10.944 1.830 0.463 0.559 0.812 0.688 CB 1.187 17 residues pruned to eliminate duplicates Z: 11 7.638 1.562 0.566 0.617 0.900 0.600 CB 0.983 11 residues pruned to eliminate duplicates Z: 8 9.286 1.848 0.516 0.766 1.000 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 19 17.140 1.942 0.443 0.630 1.000 0.833 CB 1.275 19 residues pruned to eliminate duplicates Z: 11 7.891 1.694 0.642 0.716 0.900 0.500 CB 0.820 11 residues pruned to eliminate duplicates Z: 6 3.925 1.712 0.047 0.544 0.800 0.400 CB 1.173 8 residues pruned to eliminate duplicates Z: 6 2.527 1.410 0.563 0.433 0.800 0.600 CB 0.687 6 residues pruned to eliminate duplicates Z: 16 25.320 1.865 0.929 0.717 1.000 0.800 CB 1.493 18 residues pruned to eliminate duplicates Z: 13 22.902 2.013 0.743 0.815 1.000 1.000 O 1.433 13 residues pruned to eliminate duplicates Z: 14 11.879 1.945 0.389 0.567 0.846 0.538 CB 1.351 14 residues pruned to eliminate duplicates Z: 13 21.056 1.995 0.663 0.828 1.000 0.750 CB 1.379 13 residues pruned to eliminate duplicates Z: 20 13.323 1.883 0.591 0.492 0.842 0.632 CB 1.222 19 residues pruned to eliminate duplicates Z: 13 26.944 2.066 0.976 0.831 1.000 0.750 CB 1.431 13 residues pruned to eliminate duplicates Z: 12 10.517 1.885 0.669 0.501 0.818 0.364 CB 1.231 12 residues pruned to eliminate duplicates Z: 21 23.575 2.013 0.642 0.622 0.900 0.550 CB 1.579 21 residues pruned to eliminate duplicates Z: 13 22.993 2.015 0.587 0.870 1.000 0.750 N 1.515 13 residues pruned to eliminate duplicates Z: 11 20.206 2.079 0.696 0.842 0.900 0.600 N 1.501 11 residues pruned to eliminate duplicates Z: 21 21.485 1.996 0.473 0.619 0.950 0.550 CB 1.537 21 residues pruned to eliminate duplicates Z: 17 22.518 2.043 0.654 0.693 0.938 0.688 CB 1.490 17 residues pruned to eliminate duplicates Z: 22 20.941 1.963 0.594 0.630 0.905 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 20 19.769 2.042 0.554 0.648 0.842 0.737 CB 1.479 20 residues pruned to eliminate duplicates Z: 32 25.051 2.031 0.523 0.554 0.935 0.581 CB 1.474 29 residues pruned to eliminate duplicates Z: 7 7.351 1.901 0.362 0.574 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 12 7.813 2.140 0.250 0.389 0.909 0.727 CB 1.089 12 residues pruned to eliminate duplicates Z: 26 10.746 1.916 0.348 0.289 0.840 0.400 CB 1.255 26 residues pruned to eliminate duplicates Z: 11 10.112 2.175 0.273 0.442 1.000 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 11 7.890 2.132 0.223 0.436 0.900 0.600 CB 1.136 11 residues pruned to eliminate duplicates Z: 16 10.676 1.993 0.390 0.444 0.933 0.467 CB 1.129 12 residues pruned to eliminate duplicates Z: 7 3.899 1.743 0.510 0.484 0.667 0.167 N 0.923 7 residues pruned to eliminate duplicates Z: 24 10.756 1.979 0.321 0.354 0.913 0.478 CB 1.100 20 residues pruned to eliminate duplicates Z: 12 17.988 2.025 0.581 0.684 1.000 0.727 CB 1.431 12 residues pruned to eliminate duplicates Z: 9 6.071 2.033 0.226 0.454 0.750 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 32 16.257 1.935 0.456 0.385 0.968 0.484 CB 1.210 35 residues pruned to eliminate duplicates Z: 11 16.850 1.935 0.700 0.722 0.900 0.800 CB 1.472 11 residues pruned to eliminate duplicates Z: 30 15.312 1.975 0.529 0.482 0.828 0.586 CB 1.159 30 residues pruned to eliminate duplicates Z: 30 16.119 1.977 0.491 0.486 0.897 0.483 CB 1.149 30 residues pruned to eliminate duplicates Z: 16 17.595 2.015 0.652 0.591 0.933 0.600 CB 1.340 16 residues pruned to eliminate duplicates Z: 11 15.833 1.925 0.621 0.728 0.900 0.800 CB 1.452 11 residues pruned to eliminate duplicates Z: 12 13.768 2.001 0.481 0.661 0.818 0.636 CB 1.475 12 residues pruned to eliminate duplicates Z: 8 9.173 1.926 0.790 0.539 0.714 0.429 N 1.355 8 residues pruned to eliminate duplicates Z: 14 6.128 1.584 0.437 0.514 0.692 0.385 N 1.064 13 residues pruned to eliminate duplicates Z: 7 5.955 1.574 0.388 0.849 0.833 0.333 CB 0.990 7 residues pruned to eliminate duplicates Z: 13 10.935 1.634 0.411 0.861 0.917 0.750 O 1.097 13 residues pruned to eliminate duplicates Z: 12 14.852 1.668 0.749 0.847 1.000 0.636 CB 1.139 13 residues pruned to eliminate duplicates Z: 9 7.031 1.554 0.742 0.857 0.625 0.500 CB 1.082 8 residues pruned to eliminate duplicates Z: 10 7.157 1.345 0.240 0.890 0.889 0.667 O 1.158 10 residues pruned to eliminate duplicates Z: 14 7.089 1.705 0.118 0.639 0.846 0.538 CB 1.070 14 residues pruned to eliminate duplicates Z: 17 15.104 1.650 0.469 0.697 1.000 0.688 CB 1.301 18 residues pruned to eliminate duplicates Z: 16 15.347 1.489 0.758 0.756 0.933 0.667 CB 1.291 13 residues pruned to eliminate duplicates Z: 8 14.238 1.737 0.700 0.836 1.000 0.571 N 1.365 8 residues pruned to eliminate duplicates Z: 12 6.961 1.735 0.529 0.563 0.818 0.545 CB 0.909 12 residues pruned to eliminate duplicates Z: 19 10.745 1.679 0.470 0.709 0.833 0.667 CB 1.018 19 residues pruned to eliminate duplicates Z: 18 9.726 1.779 0.411 0.531 0.941 0.529 CB 0.968 18 residues pruned to eliminate duplicates Z: 17 5.181 1.687 0.283 0.208 0.750 0.312 CB 1.127 17 residues pruned to eliminate duplicates Z: 20 8.078 1.797 0.351 0.297 0.789 0.316 CB 1.214 20 residues pruned to eliminate duplicates Z: 16 8.057 1.814 0.264 0.423 0.867 0.467 CB 1.135 16 residues pruned to eliminate duplicates Z: 17 5.582 1.689 0.353 0.247 0.688 0.438 CB 1.189 17 residues pruned to eliminate duplicates Z: 20 10.675 1.763 0.752 0.391 0.789 0.526 CB 1.128 20 residues pruned to eliminate duplicates Z: 16 7.636 1.790 0.433 0.314 0.733 0.400 CB 1.287 16 residues pruned to eliminate duplicates Z: 7 3.339 1.947 -0.056 0.368 0.833 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 9 12.358 2.044 0.202 0.769 1.000 0.875 CA 1.401 9 residues pruned to eliminate duplicates Z: 22 16.997 1.924 0.394 0.667 0.952 0.714 CB 1.245 36 residues pruned to eliminate duplicates Z: 13 17.451 1.928 0.323 0.930 1.000 0.917 CB 1.382 12 residues pruned to eliminate duplicates Z: 13 18.059 1.975 0.279 0.927 1.000 0.917 CB 1.446 13 residues pruned to eliminate duplicates Z: 13 18.027 2.020 0.423 0.918 0.917 0.833 CB 1.393 14 residues pruned to eliminate duplicates Z: 13 15.813 1.992 0.451 0.909 1.000 0.917 CB 1.121 13 residues pruned to eliminate duplicates Z: 20 16.855 1.998 0.410 0.621 0.842 0.579 CB 1.455 30 residues pruned to eliminate duplicates Z: 14 17.964 1.937 0.420 0.881 0.923 0.923 CB 1.420 14 residues pruned to eliminate duplicates Z: 24 16.015 1.872 0.394 0.657 0.783 0.696 CB 1.413 24 residues pruned to eliminate duplicates Z: 24 10.095 1.790 0.273 0.365 0.826 0.478 CB 1.293 18 residues pruned to eliminate duplicates Z: 16 20.281 1.801 0.569 0.745 0.933 0.867 N 1.594 15 residues pruned to eliminate duplicates Z: 9 4.085 1.333 0.464 0.354 0.750 0.375 O 1.156 9 residues pruned to eliminate duplicates Z: 22 11.292 1.844 0.287 0.428 0.810 0.381 CB 1.382 22 residues pruned to eliminate duplicates Z: 13 9.453 1.962 0.230 0.460 0.833 0.333 CB 1.414 13 residues pruned to eliminate duplicates Z: 23 12.198 1.840 0.302 0.549 0.818 0.591 CB 1.265 23 residues pruned to eliminate duplicates Z: 9 6.026 1.908 0.174 0.457 0.875 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 17 5.503 1.793 0.069 0.420 0.875 0.562 CB 0.892 24 residues pruned to eliminate duplicates Z: 14 7.667 1.825 0.321 0.292 0.846 0.308 N 1.316 8 residues pruned to eliminate duplicates Z: 15 8.442 1.862 0.386 0.510 0.714 0.571 CB 1.212 15 residues pruned to eliminate duplicates Z: 25 12.892 1.941 0.427 0.467 0.833 0.500 CB 1.179 25 residues pruned to eliminate duplicates Z: 16 18.251 1.908 0.547 0.746 0.933 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 21 10.802 1.903 0.371 0.379 0.800 0.400 CB 1.316 17 residues pruned to eliminate duplicates Z: 15 16.983 1.961 0.433 0.807 0.929 0.643 CB 1.331 15 residues pruned to eliminate duplicates Z: 16 13.003 1.856 0.321 0.763 0.933 0.800 CB 1.162 16 residues pruned to eliminate duplicates Z: 19 13.233 1.874 0.320 0.602 0.944 0.722 CB 1.211 19 residues pruned to eliminate duplicates Z: 19 14.760 1.958 0.377 0.565 0.944 0.444 CB 1.283 23 residues pruned to eliminate duplicates Z: 12 13.554 1.941 0.598 0.839 1.000 0.818 CB 0.984 12 residues pruned to eliminate duplicates Z: 13 10.901 1.938 0.467 0.592 0.833 0.500 CB 1.216 13 residues pruned to eliminate duplicates Z: 22 15.374 1.942 0.451 0.557 0.952 0.476 CB 1.182 22 residues pruned to eliminate duplicates Z: 25 15.148 1.926 0.400 0.503 0.917 0.500 CB 1.247 25 residues pruned to eliminate duplicates Z: 15 15.641 1.929 0.412 0.784 0.929 0.857 CB 1.287 15 residues pruned to eliminate duplicates Z: 17 12.413 1.887 0.375 0.584 0.875 0.688 CB 1.261 18 residues pruned to eliminate duplicates Z: 7 5.442 1.753 0.249 0.462 1.000 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 12 7.485 2.043 0.411 0.310 0.818 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 15 8.088 1.974 0.052 0.366 0.929 0.500 CB 1.295 15 residues pruned to eliminate duplicates Z: 11 6.510 2.100 0.152 0.225 0.900 0.300 CB 1.303 11 residues pruned to eliminate duplicates Z: 10 9.459 2.084 0.489 0.306 1.000 0.667 CB 1.260 10 residues pruned to eliminate duplicates Z: 13 8.027 2.095 0.392 0.292 0.917 0.500 CB 1.094 13 residues pruned to eliminate duplicates Z: 11 11.691 2.010 0.599 0.753 0.900 0.800 CB 1.020 11 residues pruned to eliminate duplicates Z: 12 11.439 2.034 0.202 0.742 0.909 0.727 CB 1.249 12 residues pruned to eliminate duplicates Z: 14 17.342 2.040 0.438 0.681 0.923 0.538 CB 1.504 12 residues pruned to eliminate duplicates Z: 15 19.353 2.040 0.423 0.892 1.000 1.000 CB 1.280 17 residues pruned to eliminate duplicates Z: 14 21.180 2.104 0.454 0.931 1.000 1.000 CB 1.341 14 residues pruned to eliminate duplicates Z: 15 19.917 2.023 0.565 0.844 0.929 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 15 19.198 1.985 0.515 0.898 1.000 0.857 CB 1.221 15 residues pruned to eliminate duplicates Z: 12 9.455 1.975 0.246 0.691 0.909 0.818 CB 1.070 12 residues pruned to eliminate duplicates Z: 20 19.643 1.960 0.712 0.551 0.895 0.526 CB 1.428 20 residues pruned to eliminate duplicates Z: 17 18.000 1.979 0.366 0.751 0.938 0.625 CB 1.418 17 residues pruned to eliminate duplicates Z: 15 11.918 1.924 0.590 0.582 0.857 0.500 CB 1.122 15 residues pruned to eliminate duplicates Z: 26 17.049 1.923 0.526 0.578 0.880 0.560 CB 1.225 26 residues pruned to eliminate duplicates Z: 32 18.402 1.906 0.491 0.529 0.903 0.516 CB 1.252 27 residues pruned to eliminate duplicates Z: 6 4.135 1.376 0.695 0.392 1.000 0.400 N 0.889 6 residues pruned to eliminate duplicates Z: 11 10.160 1.807 0.524 0.539 0.900 0.500 CB 1.248 16 residues pruned to eliminate duplicates Z: 9 5.191 1.592 0.458 0.652 0.875 0.750 CB 0.785 Z: 9 5.481 1.483 0.475 0.542 0.750 0.375 CB 1.133 9 residues pruned to eliminate duplicates Z: 7 8.698 1.620 0.600 0.734 0.833 0.667 O 1.332 7 residues pruned to eliminate duplicates Z: 6 6.410 1.711 0.762 0.572 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 35 20.854 1.904 0.644 0.466 0.853 0.471 N 1.386 37 residues pruned to eliminate duplicates Z: 7 6.935 1.794 0.388 0.508 0.833 0.500 N 1.354 10 residues pruned to eliminate duplicates Z: 9 5.040 1.440 0.827 0.439 0.875 0.375 CB 0.824 9 residues pruned to eliminate duplicates Z: 15 5.578 1.766 0.566 0.197 0.786 0.500 CB 0.985 15 residues pruned to eliminate duplicates Z: 7 3.061 1.638 -0.033 0.366 1.000 1.000 CB 0.912 7 residues pruned to eliminate duplicates Z: 7 5.682 1.718 0.285 0.376 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 5.633 1.641 0.209 0.421 1.000 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 12 9.344 1.727 0.510 0.456 0.818 0.455 N 1.382 12 residues pruned to eliminate duplicates Z: 11 13.631 1.840 0.255 0.720 1.000 0.800 CB 1.529 11 residues pruned to eliminate duplicates Z: 16 10.997 1.715 0.279 0.583 0.933 0.533 CB 1.280 14 residues pruned to eliminate duplicates Z: 13 8.825 1.680 0.100 0.748 0.917 0.583 CB 1.205 13 residues pruned to eliminate duplicates Z: 13 10.839 1.797 0.401 0.619 0.833 0.500 CB 1.333 13 residues pruned to eliminate duplicates Z: 17 8.944 1.741 0.273 0.544 0.750 0.562 N 1.289 17 residues pruned to eliminate duplicates Z: 21 12.568 1.742 0.447 0.479 0.850 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 11 3.851 1.651 0.244 0.403 0.600 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 15 10.663 1.755 0.527 0.596 0.786 0.571 CB 1.235 15 residues pruned to eliminate duplicates Z: 14 12.552 1.802 0.542 0.578 0.923 0.385 CB 1.259 14 residues pruned to eliminate duplicates Z: 14 8.479 1.764 0.370 0.390 0.846 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 21 16.322 1.818 0.568 0.507 0.950 0.550 N 1.339 21 residues pruned to eliminate duplicates Z: 12 6.606 1.553 0.480 0.339 0.909 0.455 CB 1.136 12 residues pruned to eliminate duplicates Z: 22 14.210 1.677 0.773 0.569 0.857 0.381 CB 1.138 22 residues pruned to eliminate duplicates Z: 7 7.856 1.655 0.925 0.507 0.833 0.500 N 1.200 Z: 10 5.736 1.351 0.796 0.465 0.889 0.556 N 0.918 14 residues pruned to eliminate duplicates Z: 8 7.462 1.772 0.330 0.787 1.000 0.857 CB 0.930 8 residues pruned to eliminate duplicates Z: 11 9.373 1.652 0.393 0.744 1.000 0.800 CB 1.035 10 residues pruned to eliminate duplicates Z: 11 8.425 1.664 0.523 0.757 0.900 0.500 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 6.278 1.781 0.943 0.823 0.833 0.333 CB 0.672 7 residues pruned to eliminate duplicates Z: 8 6.924 1.842 0.711 0.686 0.714 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 13 6.293 1.657 0.373 0.456 0.750 0.500 CB 1.113 13 residues pruned to eliminate duplicates Z: 14 9.469 1.862 0.382 0.625 0.846 0.692 CB 1.073 15 residues pruned to eliminate duplicates Z: 8 9.186 1.786 0.368 0.865 1.000 1.000 CB 1.041 8 residues pruned to eliminate duplicates Z: 15 10.054 1.781 0.511 0.539 0.857 0.429 CB 1.121 15 residues pruned to eliminate duplicates Z: 13 9.539 1.850 0.441 0.644 0.833 0.583 CB 1.084 13 residues pruned to eliminate duplicates Z: 14 8.001 1.778 0.534 0.631 0.846 0.462 CB 0.850 15 residues pruned to eliminate duplicates Z: 6 2.211 1.486 0.364 0.186 0.600 0.200 N 1.185 Z: 9 9.856 1.833 0.326 0.676 1.000 0.500 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 3.211 1.617 0.351 0.770 0.600 0.400 CB 0.863 6 residues pruned to eliminate duplicates Z: 19 4.822 1.522 0.222 0.289 0.778 0.278 CB 0.995 12 residues pruned to eliminate duplicates Z: 7 10.289 1.912 0.886 0.865 1.000 0.500 CB 0.854 6 residues pruned to eliminate duplicates Z: 9 6.799 1.702 0.393 0.815 0.875 0.125 CB 0.881 9 residues pruned to eliminate duplicates Z: 12 4.616 1.702 0.222 0.449 0.818 0.182 CB 0.861 12 residues pruned to eliminate duplicates Z: 12 7.184 1.691 0.461 0.452 0.818 0.364 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 9.171 1.901 0.478 0.784 0.857 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 12 23.847 2.132 0.671 0.871 1.000 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 17 20.019 1.900 0.587 0.864 0.938 0.750 CB 1.299 17 residues pruned to eliminate duplicates Z: 12 19.086 2.153 0.512 0.781 0.909 0.727 CB 1.519 12 residues pruned to eliminate duplicates Z: 15 20.133 2.048 0.598 0.828 0.929 0.857 CB 1.333 15 residues pruned to eliminate duplicates Z: 14 17.832 2.062 0.487 0.790 1.000 0.385 CB 1.250 14 residues pruned to eliminate duplicates Z: 15 14.378 2.013 0.413 0.789 0.857 0.571 CB 1.222 15 residues pruned to eliminate duplicates Z: 11 9.477 2.007 0.393 0.746 0.800 0.500 N 1.075 11 residues pruned to eliminate duplicates Z: 11 14.024 1.970 0.503 0.759 0.900 0.600 N 1.322 11 residues pruned to eliminate duplicates Z: 16 17.360 2.015 0.557 0.822 0.933 0.733 CB 1.158 16 residues pruned to eliminate duplicates Z: 13 17.014 2.074 0.617 0.845 1.000 0.583 CB 1.089 13 residues pruned to eliminate duplicates Z: 20 16.777 1.874 0.477 0.666 0.895 0.632 CB 1.333 20 residues pruned to eliminate duplicates Z: 21 15.021 1.881 0.593 0.646 0.800 0.450 CB 1.223 21 residues pruned to eliminate duplicates Z: 21 14.938 1.878 0.684 0.694 0.800 0.350 CB 1.105 31 residues pruned to eliminate duplicates Z: 20 15.434 1.857 0.577 0.682 0.947 0.526 CB 1.079 20 residues pruned to eliminate duplicates Z: 20 15.461 1.897 0.487 0.716 0.947 0.632 CB 1.091 20 residues pruned to eliminate duplicates Z: 17 18.037 1.884 0.898 0.669 0.875 0.438 CB 1.233 12 residues pruned to eliminate duplicates Z: 10 10.622 1.499 0.792 0.802 0.889 0.556 N 1.139 8 residues pruned to eliminate duplicates Z: 9 9.077 1.570 0.414 0.814 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 2.586 1.720 0.762 0.258 0.500 0.167 CB 0.919 7 residues pruned to eliminate duplicates Z: 11 11.292 1.908 0.447 0.429 1.000 0.600 CB 1.393 12 residues pruned to eliminate duplicates Z: 8 8.711 1.907 0.477 0.464 1.000 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 5.232 1.722 0.487 0.497 0.800 0.600 CA 1.145 6 residues pruned to eliminate duplicates Z: 37 19.571 1.972 0.446 0.446 0.917 0.556 CB 1.319 37 residues pruned to eliminate duplicates Z: 7 8.452 2.055 0.411 0.356 0.833 0.500 CB 1.669 9 residues pruned to eliminate duplicates Z: 6 5.487 1.631 0.297 0.467 1.000 0.800 N 1.200 5 residues pruned to eliminate duplicates 389 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 20 E: 19 F: 25 G: 14 H: 14 I: 21 J: 48 K: 21 L: 10 M: 36 N: 30 O: 24 P: 19 Q: 19 R: 23 S: 11 T: 13 CC for partial structure against native data = 26.44 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.593, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.697, Connect. = 0.694 for dens.mod. cycle 2 = 0.300, Contrast = 0.789, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.798, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.807, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.806, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.804, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.803, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.745 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2915 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 516 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.086 1.875 0.181 0.746 0.900 0.600 CB 1.030 B: 15 19.211 1.783 0.535 0.882 1.000 0.857 CB 1.357 C: 9 12.024 1.830 0.597 0.828 0.875 0.750 CB 1.252 D: 18 17.303 1.908 0.540 0.773 0.882 0.588 CB 1.271 E: 13 14.527 1.891 0.580 0.853 0.917 0.917 CB 1.131 11 residues pruned to eliminate duplicates F: 11 13.199 1.812 0.408 0.874 0.900 0.700 N 1.323 G: 17 14.157 1.921 0.640 0.893 0.812 0.625 CB 0.993 17 residues pruned to eliminate duplicates H: 6 4.947 1.866 0.297 0.872 1.000 1.000 CB 0.666 I: 8 6.947 1.950 0.409 0.477 0.714 0.714 CB 1.369 J: 11 19.751 1.924 0.617 0.896 1.000 0.800 CB 1.438 13 residues pruned to eliminate duplicates K: 12 15.629 1.882 0.277 0.873 1.000 0.909 N 1.428 L: 17 8.582 1.758 0.482 0.471 0.812 0.375 CB 1.043 8 residues pruned to eliminate duplicates M: 11 19.846 1.969 0.570 0.931 1.000 1.000 N 1.419 N: 7 5.222 2.110 0.078 0.248 0.833 0.667 CB 1.504 O: 13 11.960 1.841 0.669 0.588 0.917 0.750 CB 1.127 P: 7 4.085 1.580 0.947 0.551 0.667 0.667 CB 0.774 Q: 10 15.054 1.957 0.601 0.850 0.889 0.889 CB 1.334 R: 18 16.224 1.808 0.566 0.767 0.941 0.882 CB 1.165 16 residues pruned to eliminate duplicates S: 8 7.004 1.932 0.351 0.346 0.857 0.429 CB 1.398 T: 11 13.651 1.962 0.617 0.589 1.000 0.700 CB 1.250 U: 10 8.136 1.900 0.571 0.351 0.778 0.444 CB 1.373 10 residues pruned to eliminate duplicates V: 8 20.976 2.208 0.874 0.860 1.000 0.714 CB 1.409 9 residues pruned to eliminate duplicates W: 13 19.836 1.888 0.684 0.884 1.000 1.000 N 1.301 11 residues pruned to eliminate duplicates X: 8 8.729 1.899 0.562 0.341 0.857 0.429 N 1.543 8 residues pruned to eliminate duplicates Y: 13 16.216 1.856 0.548 0.855 1.000 0.667 CB 1.203 Z: 14 11.524 1.754 0.232 0.893 0.923 0.769 CB 1.150 11 residues pruned to eliminate duplicates Z: 7 10.904 1.699 0.841 0.867 1.000 0.667 CB 1.041 Z: 13 13.965 2.042 0.115 0.749 1.000 0.833 CB 1.418 7 residues pruned to eliminate duplicates Z: 14 16.743 1.871 0.328 0.878 1.000 0.846 O 1.357 14 residues pruned to eliminate duplicates Z: 10 18.136 1.999 0.768 0.810 1.000 0.889 CB 1.305 9 residues pruned to eliminate duplicates Z: 16 18.595 1.692 0.529 0.922 1.000 0.933 CB 1.305 16 residues pruned to eliminate duplicates Z: 14 11.881 1.948 0.295 0.574 0.923 0.692 CB 1.317 14 residues pruned to eliminate duplicates Z: 14 17.754 1.937 0.382 0.859 0.923 0.769 CB 1.467 12 residues pruned to eliminate duplicates Z: 14 18.056 1.942 0.576 0.839 0.923 0.846 N 1.324 14 residues pruned to eliminate duplicates Z: 9 9.258 1.873 0.454 0.852 0.750 0.750 CB 1.185 Z: 6 5.883 1.922 0.173 0.828 1.000 0.800 CB 0.878 Z: 7 6.480 1.665 0.789 0.737 0.833 0.833 CB 0.861 Z: 14 19.760 1.804 0.416 0.897 1.000 0.846 O 1.536 14 residues pruned to eliminate duplicates Z: 12 14.432 1.580 0.913 0.870 1.000 0.636 N 1.051 Z: 11 19.872 1.954 0.530 0.899 1.000 0.800 N 1.502 12 residues pruned to eliminate duplicates Z: 6 5.157 1.888 0.804 0.862 1.000 1.000 CB 0.497 Z: 10 21.253 1.999 0.644 0.806 1.000 0.889 CB 1.651 11 residues pruned to eliminate duplicates Z: 15 18.207 1.844 0.548 0.725 1.000 0.786 CB 1.391 13 residues pruned to eliminate duplicates Z: 13 13.175 1.753 0.459 0.727 0.917 0.583 N 1.322 12 residues pruned to eliminate duplicates Z: 10 20.635 1.961 0.821 0.822 1.000 0.889 CB 1.457 9 residues pruned to eliminate duplicates Z: 19 20.805 1.925 0.602 0.616 1.000 0.778 CB 1.425 12 residues pruned to eliminate duplicates Z: 18 18.041 1.836 0.594 0.875 1.000 0.824 CB 1.088 14 residues pruned to eliminate duplicates Z: 8 6.650 1.745 0.496 0.641 0.857 0.429 CB 0.985 Z: 13 14.027 1.558 0.839 0.899 1.000 0.917 N 1.010 11 residues pruned to eliminate duplicates Z: 6 10.267 1.819 0.471 0.749 1.000 0.800 CB 1.374 Z: 13 10.309 1.771 0.687 0.433 1.000 0.583 CB 1.067 15 residues pruned to eliminate duplicates Z: 11 12.156 1.660 0.620 0.825 1.000 0.700 CB 1.079 Z: 8 8.823 1.716 0.368 0.857 1.000 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 13 26.816 2.003 0.729 0.875 1.000 0.833 O 1.625 13 residues pruned to eliminate duplicates Z: 12 8.409 1.868 0.261 0.433 1.000 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 5.419 1.885 0.416 0.618 0.833 0.833 CB 0.889 6 residues pruned to eliminate duplicates Z: 14 9.113 1.565 0.484 0.566 0.846 0.538 CB 1.206 Z: 18 18.957 1.905 0.484 0.840 0.941 0.765 CB 1.290 18 residues pruned to eliminate duplicates Z: 6 2.662 1.833 0.122 0.883 1.000 1.000 CB 0.419 5 residues pruned to eliminate duplicates Z: 15 19.321 1.895 0.588 0.865 0.929 0.786 N 1.354 14 residues pruned to eliminate duplicates Z: 13 13.986 1.769 0.584 0.851 1.000 0.750 CB 1.066 10 residues pruned to eliminate duplicates Z: 12 15.001 1.984 0.518 0.844 0.909 0.636 CB 1.230 12 residues pruned to eliminate duplicates Z: 6 12.338 1.821 0.675 0.685 1.000 0.600 CB 1.527 Z: 14 7.352 1.708 0.524 0.739 0.769 0.692 CB 0.822 8 residues pruned to eliminate duplicates Z: 7 4.334 1.689 -0.173 0.792 1.000 0.667 CB 0.981 Z: 12 4.482 1.619 0.111 0.288 0.909 0.455 CB 1.048 Z: 16 9.981 1.776 0.427 0.466 0.800 0.533 CB 1.316 Z: 9 3.427 1.626 0.578 0.238 0.625 0.250 CB 1.023 Z: 16 13.710 1.791 0.705 0.765 0.933 0.600 N 0.982 16 residues pruned to eliminate duplicates Z: 15 11.865 1.952 0.335 0.424 0.929 0.571 CB 1.418 Z: 12 9.247 1.641 0.455 0.825 0.818 0.636 CB 1.077 12 residues pruned to eliminate duplicates Z: 11 9.000 1.930 0.109 0.834 0.900 0.700 CB 1.107 11 residues pruned to eliminate duplicates Z: 17 16.008 1.674 0.715 0.816 0.938 0.688 CB 1.131 Z: 11 8.915 1.952 0.191 0.426 1.000 0.700 CB 1.310 Z: 16 17.153 1.966 0.444 0.928 0.933 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 7 9.675 1.849 0.961 0.797 1.000 0.833 CB 0.839 7 residues pruned to eliminate duplicates Z: 6 3.960 1.432 0.762 0.813 0.600 0.600 N 0.891 6 1.649 1.313 0.080 0.319 0.800 0.400 N 0.794 ? Z: 16 16.100 1.893 0.203 0.902 1.000 0.933 CB 1.302 16 residues pruned to eliminate duplicates Z: 16 19.993 1.991 0.385 0.928 1.000 0.933 CB 1.312 16 residues pruned to eliminate duplicates Z: 11 12.584 1.660 0.736 0.841 0.800 0.500 N 1.287 11 residues pruned to eliminate duplicates Z: 10 7.455 1.572 0.551 0.722 0.889 0.889 CB 0.939 Z: 11 6.545 1.643 0.217 0.397 1.000 0.700 CB 1.155 Z: 18 18.308 1.876 0.376 0.897 1.000 0.706 CB 1.231 18 residues pruned to eliminate duplicates Z: 7 4.216 1.512 0.658 0.409 0.833 0.667 CB 0.907 Z: 21 15.816 1.787 0.890 0.573 0.850 0.550 N 1.148 11 residues pruned to eliminate duplicates Z: 15 14.308 1.970 0.180 0.779 1.000 0.714 CB 1.286 14 residues pruned to eliminate duplicates Z: 8 7.542 1.629 0.402 0.643 0.857 0.714 N 1.274 Z: 9 3.461 1.565 0.071 0.693 0.750 0.375 CB 0.816 9 residues pruned to eliminate duplicates Z: 7 5.739 1.899 -0.199 0.721 0.833 0.500 CB 1.513 6 residues pruned to eliminate duplicates 6 1.419 1.607 0.635 0.327 0.600 0.400 CB 0.487 ? Z: 9 6.691 1.995 0.358 0.623 0.750 0.625 CB 1.037 Z: 9 9.419 1.675 0.333 0.791 0.875 0.625 O 1.320 9 residues pruned to eliminate duplicates Z: 6 2.947 1.397 0.603 0.352 0.800 0.400 CB 0.864 Z: 12 15.753 1.808 0.468 0.850 1.000 0.909 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 12.858 1.843 0.867 0.866 1.000 0.800 CB 1.223 7 residues pruned to eliminate duplicates Z: 8 2.315 1.449 0.356 0.214 0.571 0.286 N 1.092 8 residues pruned to eliminate duplicates Z: 12 21.420 1.962 0.654 0.734 1.000 0.636 CB 1.613 12 residues pruned to eliminate duplicates Z: 6 3.284 1.648 0.340 0.484 0.600 0.600 N 1.126 Z: 9 8.851 1.666 0.299 0.801 0.875 0.875 CB 1.271 9 residues pruned to eliminate duplicates Z: 11 6.513 1.808 0.399 0.395 0.800 0.500 N 1.136 Z: 10 12.280 1.780 1.082 0.740 0.889 0.333 N 1.003 6 1.907 1.605 0.055 0.647 0.600 0.400 CB 0.732 ? Z: 18 5.245 1.776 0.420 0.264 0.588 0.412 CB 1.122 14 residues pruned to eliminate duplicates Z: 21 7.103 1.536 0.561 0.352 0.800 0.500 CB 0.972 10 residues pruned to eliminate duplicates Z: 15 19.695 1.953 0.571 0.848 0.929 0.857 N 1.370 14 residues pruned to eliminate duplicates Z: 6 2.838 1.512 -0.129 0.825 1.000 1.000 CB 0.728 Z: 10 8.149 2.038 0.410 0.633 0.889 0.556 CB 0.939 10 residues pruned to eliminate duplicates Z: 16 8.522 1.725 0.417 0.434 0.867 0.667 N 1.113 16 residues pruned to eliminate duplicates Z: 7 8.872 1.547 0.465 0.766 1.000 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 20 12.491 1.863 0.444 0.461 0.842 0.579 CB 1.315 20 residues pruned to eliminate duplicates Z: 12 14.658 1.909 0.824 0.789 0.727 0.636 N 1.353 12 residues pruned to eliminate duplicates Z: 8 5.247 1.920 -0.071 0.581 1.000 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 10 3.043 1.587 0.109 0.309 0.667 0.333 CB 1.069 Z: 15 15.731 1.771 0.635 0.829 0.929 0.786 CB 1.176 12 residues pruned to eliminate duplicates Z: 6 2.907 1.341 0.720 0.294 0.800 0.600 N 0.887 Z: 7 7.279 1.477 0.881 0.805 1.000 0.667 CB 0.820 7 residues pruned to eliminate duplicates Z: 12 18.262 1.636 0.733 0.894 1.000 0.909 O 1.393 20 residues pruned to eliminate duplicates Z: 11 12.147 2.011 0.248 0.813 0.800 0.400 CB 1.457 11 residues pruned to eliminate duplicates Z: 14 6.100 1.665 0.522 0.566 0.846 0.769 CB 0.740 Z: 11 10.455 1.697 0.982 0.710 0.700 0.400 CB 1.160 11 residues pruned to eliminate duplicates Z: 6 7.510 1.998 0.388 0.886 1.000 1.000 CB 0.874 6 residues pruned to eliminate duplicates Z: 16 16.807 1.668 0.474 0.870 1.000 0.933 CB 1.288 13 residues pruned to eliminate duplicates Z: 7 2.822 1.756 0.548 0.773 1.000 0.667 CB 0.333 Z: 12 5.636 1.573 0.539 0.837 1.000 0.636 CB 0.525 8 residues pruned to eliminate duplicates Z: 25 11.520 1.893 0.516 0.346 0.708 0.458 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 5.837 1.686 0.636 0.583 0.900 0.700 CB 0.687 24 residues pruned to eliminate duplicates Z: 8 8.126 1.589 0.735 0.756 0.714 0.571 N 1.242 8 residues pruned to eliminate duplicates Z: 22 13.172 1.786 0.510 0.511 0.857 0.619 CB 1.231 22 residues pruned to eliminate duplicates Z: 10 10.521 1.880 0.291 0.874 1.000 0.889 CB 1.051 18 residues pruned to eliminate duplicates Z: 8 17.239 2.029 0.665 0.861 1.000 0.857 CB 1.418 8 residues pruned to eliminate duplicates Z: 11 6.288 1.681 0.431 0.860 1.000 0.800 CB 0.608 11 residues pruned to eliminate duplicates Z: 6 4.816 1.416 0.492 0.839 1.000 0.600 CB 0.761 5 residues pruned to eliminate duplicates Z: 15 25.364 1.945 0.766 0.807 1.000 0.571 CB 1.510 15 residues pruned to eliminate duplicates Z: 18 6.236 1.641 0.467 0.375 0.765 0.294 N 0.939 18 residues pruned to eliminate duplicates Z: 10 3.928 1.584 0.308 0.313 0.667 0.333 N 1.167 Z: 10 12.549 1.574 0.867 0.847 1.000 0.667 CB 1.057 10 residues pruned to eliminate duplicates Z: 14 19.315 1.834 0.485 0.854 1.000 0.923 CB 1.453 14 residues pruned to eliminate duplicates Z: 19 16.021 1.772 0.686 0.618 0.778 0.556 O 1.454 19 residues pruned to eliminate duplicates Z: 12 13.386 1.721 0.881 0.637 0.909 0.545 N 1.207 12 residues pruned to eliminate duplicates Z: 8 3.713 1.730 0.290 0.342 0.571 0.429 CB 1.308 Z: 12 6.177 1.759 0.569 0.249 0.727 0.455 CB 1.239 Z: 7 6.996 1.609 0.573 0.743 1.000 0.833 N 0.908 6 residues pruned to eliminate duplicates Z: 14 6.171 1.593 0.286 0.559 0.923 0.615 CB 0.854 Z: 8 3.355 1.531 0.560 0.422 0.429 0.286 CB 1.343 Z: 18 7.701 1.820 0.352 0.388 0.882 0.471 CB 0.968 7 residues pruned to eliminate duplicates Z: 18 17.130 1.962 0.556 0.552 0.882 0.824 CB 1.466 18 residues pruned to eliminate duplicates Z: 6 7.634 1.697 0.304 0.618 1.000 0.600 CB 1.380 6 residues pruned to eliminate duplicates Z: 12 5.820 1.774 0.111 0.884 0.909 0.909 CB 0.708 12 residues pruned to eliminate duplicates Z: 7 4.041 1.348 0.461 0.581 0.833 0.667 N 0.929 Z: 7 11.261 1.834 0.513 0.843 1.000 0.833 CB 1.234 Z: 9 4.334 1.746 0.569 0.236 0.750 0.375 N 1.014 8 residues pruned to eliminate duplicates Z: 19 18.377 1.913 0.740 0.585 0.889 0.556 CB 1.349 14 residues pruned to eliminate duplicates Z: 6 4.375 1.624 0.150 0.510 1.000 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 12 6.850 1.568 0.499 0.416 0.909 0.545 CB 1.055 Z: 6 3.919 1.589 0.434 0.286 0.800 0.400 CB 1.224 Z: 12 16.565 1.968 0.356 0.912 1.000 0.909 CB 1.326 13 residues pruned to eliminate duplicates 7 1.315 1.782 -0.281 0.709 0.833 0.500 CB 0.416 ? Z: 9 8.060 1.835 0.331 0.479 0.875 0.875 CB 1.362 9 residues pruned to eliminate duplicates Z: 8 3.380 1.594 0.084 0.362 0.857 0.571 O 1.000 Z: 12 7.899 1.604 0.821 0.504 0.818 0.636 CB 0.993 6 residues pruned to eliminate duplicates Z: 14 13.197 1.791 0.147 0.815 1.000 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 9 8.494 1.877 0.346 0.786 0.875 0.750 CB 1.056 9 residues pruned to eliminate duplicates Z: 12 16.125 1.977 0.945 0.814 0.818 0.636 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 11.672 1.723 0.313 0.903 0.909 0.818 CB 1.220 12 residues pruned to eliminate duplicates Z: 14 5.693 1.672 0.443 0.455 0.846 0.462 CB 0.810 14 residues pruned to eliminate duplicates Z: 7 4.415 1.313 0.358 0.600 0.833 0.333 N 1.103 7 residues pruned to eliminate duplicates 6 1.587 1.168 0.735 0.519 0.600 0.200 O 0.573 ? Z: 13 13.085 1.557 0.471 0.887 1.000 0.917 CB 1.189 13 residues pruned to eliminate duplicates Z: 7 3.460 1.567 0.837 0.235 0.667 0.500 N 1.002 Z: 10 4.594 1.571 0.552 0.313 0.778 0.444 N 0.994 Z: 6 2.584 1.386 0.345 0.297 0.800 0.600 N 0.972 Z: 8 9.257 1.729 0.392 0.800 1.000 0.571 CB 1.118 7 residues pruned to eliminate duplicates Z: 10 6.669 1.582 0.830 0.467 0.889 0.667 CB 0.893 10 residues pruned to eliminate duplicates Z: 10 10.510 1.888 0.395 0.665 0.889 0.778 CB 1.285 10 residues pruned to eliminate duplicates Z: 13 11.030 1.854 0.462 0.486 0.917 0.667 CB 1.299 10 residues pruned to eliminate duplicates 6 -0.713 1.628 0.729 0.831 1.000 1.000 CB-0.085 ? Z: 15 8.558 1.535 0.731 0.437 0.857 0.500 N 1.072 15 residues pruned to eliminate duplicates Z: 10 3.383 1.415 0.222 0.500 0.889 0.333 CB 0.734 Z: 9 4.227 1.745 0.079 0.819 1.000 0.750 CB 0.602 9 residues pruned to eliminate duplicates Z: 9 4.414 1.750 0.541 0.856 0.875 0.875 CB 0.487 9 residues pruned to eliminate duplicates Z: 8 10.898 1.766 0.532 0.808 0.857 0.714 CB 1.358 8 residues pruned to eliminate duplicates Z: 19 12.553 1.650 0.809 0.562 0.833 0.500 CB 1.121 10 residues pruned to eliminate duplicates Z: 7 5.667 1.491 0.467 0.478 1.000 1.000 CB 1.081 7 residues pruned to eliminate duplicates Z: 13 8.555 1.712 0.086 0.880 1.000 0.833 CB 0.963 11 residues pruned to eliminate duplicates Z: 7 4.683 1.587 0.244 0.539 0.833 0.500 CB 1.118 Z: 7 4.694 1.801 0.157 0.655 1.000 0.500 CB 0.796 7 residues pruned to eliminate duplicates Z: 8 6.126 1.307 0.803 0.600 1.000 0.429 N 0.893 8 residues pruned to eliminate duplicates Z: 6 4.035 1.331 0.295 0.753 1.000 0.400 CB 0.836 Z: 8 9.865 1.710 0.565 0.859 1.000 1.000 CB 1.025 9 residues pruned to eliminate duplicates Z: 14 15.171 1.692 0.651 0.865 1.000 0.692 CB 1.103 12 residues pruned to eliminate duplicates Z: 9 6.156 1.565 0.681 0.680 0.750 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 6 5.004 1.604 0.327 0.592 0.800 0.600 CB 1.203 6 residues pruned to eliminate duplicates Z: 14 18.106 1.792 0.659 0.919 1.000 1.000 CB 1.190 14 residues pruned to eliminate duplicates 6 1.064 1.218 0.840 0.295 0.800 0.600 CB 0.334 ? Z: 15 5.625 1.713 0.175 0.419 0.714 0.643 N 1.138 15 residues pruned to eliminate duplicates Z: 9 2.643 1.427 0.232 0.302 0.750 0.500 CB 0.883 Z: 9 3.539 1.523 0.571 0.456 0.875 0.500 CB 0.625 Z: 9 3.373 1.632 0.151 0.280 0.750 0.500 CB 1.085 Z: 12 6.157 1.636 0.376 0.378 0.818 0.636 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 2.921 1.503 0.789 0.287 0.800 0.800 N 0.771 Z: 8 6.748 1.326 1.037 0.790 1.000 0.571 CB 0.732 Z: 8 7.082 1.481 0.741 0.826 0.857 0.857 N 0.914 Z: 8 6.946 1.653 0.763 0.335 0.857 0.429 CB 1.259 8 residues pruned to eliminate duplicates Z: 8 5.693 1.622 0.698 0.532 0.714 0.429 N 1.060 10 residues pruned to eliminate duplicates Z: 7 2.295 1.458 0.359 0.238 0.667 0.667 N 0.961 Z: 15 7.375 1.558 0.834 0.769 0.786 0.643 CB 0.692 15 residues pruned to eliminate duplicates Z: 14 19.862 1.874 0.529 0.867 1.000 0.846 CB 1.407 14 residues pruned to eliminate duplicates Z: 16 6.682 1.803 0.477 0.460 0.867 0.467 CB 0.779 16 residues pruned to eliminate duplicates Z: 7 5.614 1.899 0.275 0.355 0.833 0.667 CB 1.328 5 residues pruned to eliminate duplicates Z: 9 3.666 1.569 0.654 0.712 0.875 0.625 CB 0.471 9 residues pruned to eliminate duplicates Z: 9 4.364 1.530 0.317 0.443 0.875 0.500 CB 0.928 Z: 10 11.134 1.811 0.667 0.863 0.889 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 9 3.326 1.800 0.523 0.870 1.000 0.750 CB 0.313 6 residues pruned to eliminate duplicates Z: 13 12.836 1.750 0.196 0.892 1.000 0.917 CB 1.272 12 residues pruned to eliminate duplicates Z: 14 22.062 2.022 0.800 0.527 1.000 0.846 N 1.637 14 residues pruned to eliminate duplicates Z: 9 3.333 1.545 0.276 0.275 0.625 0.500 CB 1.235 Z: 7 4.129 1.691 0.168 0.425 0.833 0.333 CB 1.108 4 residues pruned to eliminate duplicates Z: 8 6.207 1.750 0.655 0.418 0.857 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 15 12.676 1.591 0.731 0.877 0.786 0.643 CB 1.137 15 residues pruned to eliminate duplicates Z: 11 8.512 1.920 0.446 0.474 0.900 0.800 CB 1.107 11 residues pruned to eliminate duplicates Z: 8 2.652 1.737 0.575 0.231 0.714 0.429 CB 0.701 Z: 13 13.479 1.984 0.503 0.616 0.917 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 12 3.924 1.676 0.393 0.265 0.727 0.364 CB 0.910 12 residues pruned to eliminate duplicates Z: 8 6.568 1.519 0.549 0.737 1.000 0.571 CB 0.853 Z: 12 13.516 1.815 0.474 0.863 0.909 0.818 CB 1.230 12 residues pruned to eliminate duplicates Z: 8 2.245 1.411 0.229 0.226 0.714 0.286 CB 0.944 Z: 8 5.164 1.424 0.347 0.431 1.000 0.571 CB 1.094 Z: 10 7.663 1.742 0.251 0.509 0.889 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 8 6.493 1.738 0.200 0.633 0.857 0.429 CB 1.212 8 residues pruned to eliminate duplicates Z: 7 3.476 1.525 0.524 0.323 0.667 0.667 CB 1.113 7 residues pruned to eliminate duplicates 7 1.495 1.183 0.001 0.246 0.833 0.500 N 0.829 ? Using tripeptides from previous cycle as seeds Z: 6 5.352 1.847 0.282 0.745 0.800 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 9 7.498 1.702 0.760 0.519 0.875 0.625 CB 0.993 9 residues pruned to eliminate duplicates Z: 8 5.087 1.830 0.043 0.536 0.857 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 4.995 1.947 0.538 0.717 1.000 0.800 CB 0.613 6 residues pruned to eliminate duplicates Z: 11 5.465 1.744 0.212 0.473 0.900 0.800 CB 0.933 11 residues pruned to eliminate duplicates Z: 7 6.754 1.894 0.855 0.572 0.667 0.500 CB 1.097 7 residues pruned to eliminate duplicates Z: 7 5.777 1.749 0.574 0.646 0.833 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 10 4.531 1.634 0.545 0.417 0.889 0.778 CB 0.734 10 residues pruned to eliminate duplicates Z: 11 6.788 1.650 0.442 0.420 0.900 0.700 CB 1.089 11 residues pruned to eliminate duplicates Z: 13 6.645 1.549 0.501 0.392 0.917 0.667 CB 1.008 13 residues pruned to eliminate duplicates Z: 6 5.859 1.666 0.212 0.848 1.000 0.800 CB 0.962 6 residues pruned to eliminate duplicates Z: 6 5.207 1.791 0.707 0.459 1.000 0.600 CB 0.794 6 residues pruned to eliminate duplicates Z: 10 6.214 1.598 0.444 0.430 1.000 0.444 CB 0.965 10 residues pruned to eliminate duplicates Z: 9 2.990 1.625 0.358 0.274 0.625 0.250 CB 0.990 9 residues pruned to eliminate duplicates Z: 7 6.258 1.766 0.432 0.454 0.833 0.500 CB 1.271 8 residues pruned to eliminate duplicates Z: 7 8.202 1.741 0.789 0.657 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 13 13.477 1.744 0.196 0.911 1.000 1.000 CB 1.322 13 residues pruned to eliminate duplicates Z: 13 10.929 1.774 0.425 0.753 1.000 0.750 CB 0.997 13 residues pruned to eliminate duplicates Z: 11 8.261 1.614 0.601 0.506 0.800 0.500 CB 1.255 11 residues pruned to eliminate duplicates Z: 13 11.168 1.700 0.550 0.741 0.917 0.583 CB 1.076 13 residues pruned to eliminate duplicates Z: 12 12.531 1.767 0.638 0.799 0.909 0.636 CB 1.106 12 residues pruned to eliminate duplicates Z: 11 12.152 1.793 0.412 0.794 0.900 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 15 10.109 1.756 0.551 0.649 0.857 0.714 CB 1.008 15 residues pruned to eliminate duplicates Z: 13 9.650 1.658 0.569 0.711 0.833 0.667 CB 1.060 13 residues pruned to eliminate duplicates Z: 12 11.332 1.787 0.455 0.815 0.909 0.909 CB 1.099 12 residues pruned to eliminate duplicates Z: 16 9.899 1.610 0.640 0.751 0.867 0.667 CB 0.892 16 residues pruned to eliminate duplicates Z: 13 13.421 1.756 0.612 0.822 0.917 0.833 CB 1.129 23 residues pruned to eliminate duplicates Z: 9 15.838 1.923 0.409 0.868 1.000 0.875 CB 1.511 9 residues pruned to eliminate duplicates Z: 19 13.943 1.754 0.571 0.651 1.000 0.722 CB 1.036 19 residues pruned to eliminate duplicates Z: 21 14.428 1.700 0.517 0.771 1.000 0.800 CB 0.985 20 residues pruned to eliminate duplicates Z: 6 3.965 1.435 0.513 0.495 0.800 0.600 O 1.026 Z: 14 11.127 1.798 0.304 0.774 0.923 0.923 CB 1.119 14 residues pruned to eliminate duplicates Z: 19 15.952 1.915 0.377 0.606 0.944 0.500 CB 1.365 19 residues pruned to eliminate duplicates Z: 13 14.108 1.776 0.450 0.861 1.000 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 15 12.639 1.914 0.563 0.610 0.714 0.571 CB 1.423 15 residues pruned to eliminate duplicates Z: 14 12.237 2.030 0.332 0.609 0.769 0.615 CB 1.471 14 residues pruned to eliminate duplicates Z: 18 11.250 1.805 0.525 0.503 0.824 0.529 CB 1.200 18 residues pruned to eliminate duplicates Z: 13 12.137 1.989 0.452 0.571 0.833 0.667 CB 1.360 13 residues pruned to eliminate duplicates Z: 20 15.389 1.855 0.483 0.620 0.895 0.579 N 1.280 20 residues pruned to eliminate duplicates Z: 14 16.582 2.005 0.454 0.754 0.923 0.769 CB 1.363 14 residues pruned to eliminate duplicates Z: 23 12.418 1.784 0.544 0.568 0.773 0.636 CB 1.164 24 residues pruned to eliminate duplicates Z: 15 15.584 1.654 0.541 0.864 1.000 0.857 N 1.198 15 residues pruned to eliminate duplicates Z: 17 13.372 1.853 0.567 0.408 0.938 0.688 CB 1.352 17 residues pruned to eliminate duplicates Z: 17 14.304 1.955 0.434 0.659 0.875 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 6 3.887 1.388 0.354 0.641 0.800 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 18 16.638 2.034 0.310 0.613 0.941 0.588 CB 1.446 18 residues pruned to eliminate duplicates Z: 19 22.556 2.063 0.525 0.631 0.944 0.833 CB 1.582 20 residues pruned to eliminate duplicates Z: 6 5.112 1.476 0.892 0.397 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 15 23.388 2.124 0.518 0.692 1.000 0.857 CB 1.626 15 residues pruned to eliminate duplicates Z: 17 25.001 2.129 0.639 0.633 1.000 0.688 CB 1.581 18 residues pruned to eliminate duplicates Z: 6 3.293 1.680 0.477 0.654 0.600 0.600 CB 0.857 6 residues pruned to eliminate duplicates Z: 17 23.200 2.126 0.600 0.606 0.938 0.812 CB 1.643 17 residues pruned to eliminate duplicates Z: 20 24.557 2.085 0.594 0.635 0.947 0.842 CB 1.576 20 residues pruned to eliminate duplicates Z: 9 20.595 2.088 0.563 0.861 1.000 0.750 N 1.640 9 residues pruned to eliminate duplicates Z: 21 21.296 2.050 0.668 0.492 0.900 0.650 CB 1.560 21 residues pruned to eliminate duplicates Z: 19 22.460 2.091 0.545 0.580 0.944 0.611 N 1.607 19 residues pruned to eliminate duplicates Z: 24 25.616 2.060 0.688 0.668 0.913 0.783 CB 1.441 24 residues pruned to eliminate duplicates Z: 18 23.105 2.064 0.814 0.555 0.941 0.882 N 1.508 18 residues pruned to eliminate duplicates Z: 19 22.265 2.100 0.573 0.618 0.944 0.833 N 1.504 19 residues pruned to eliminate duplicates Z: 24 24.229 1.992 0.607 0.689 0.957 0.826 CB 1.388 23 residues pruned to eliminate duplicates Z: 15 22.573 1.962 0.771 0.834 0.929 0.500 N 1.402 15 residues pruned to eliminate duplicates Z: 12 8.430 1.747 0.371 0.677 0.818 0.455 N 1.102 12 residues pruned to eliminate duplicates Z: 24 24.942 2.004 0.755 0.662 0.913 0.522 CB 1.394 24 residues pruned to eliminate duplicates Z: 15 25.479 1.991 0.777 0.852 1.000 0.714 CB 1.424 15 residues pruned to eliminate duplicates Z: 15 25.925 1.999 0.655 0.882 1.000 0.643 N 1.516 15 residues pruned to eliminate duplicates Z: 15 21.779 1.983 0.734 0.845 0.929 0.714 N 1.355 15 residues pruned to eliminate duplicates Z: 14 7.719 1.828 0.038 0.432 0.923 0.615 CB 1.312 11 residues pruned to eliminate duplicates Z: 6 5.551 1.434 0.823 0.408 1.000 0.800 CB 1.046 6 residues pruned to eliminate duplicates Z: 8 11.428 1.987 0.435 0.616 1.000 0.857 CB 1.357 8 residues pruned to eliminate duplicates Z: 6 7.676 1.560 0.896 0.464 1.000 0.600 O 1.203 6 residues pruned to eliminate duplicates Z: 12 9.837 1.958 0.434 0.324 0.909 0.364 CB 1.411 15 residues pruned to eliminate duplicates Z: 11 12.645 1.916 0.265 0.818 1.000 0.600 CB 1.252 8 residues pruned to eliminate duplicates Z: 12 11.032 1.916 0.352 0.679 0.818 0.364 CB 1.330 12 residues pruned to eliminate duplicates Z: 16 12.111 1.741 0.606 0.571 0.867 0.400 CB 1.205 14 residues pruned to eliminate duplicates Z: 14 16.275 1.710 0.604 0.781 1.000 0.462 CB 1.284 14 residues pruned to eliminate duplicates Z: 11 11.836 1.823 0.513 0.692 0.900 0.700 N 1.265 11 residues pruned to eliminate duplicates Z: 11 6.993 1.797 0.608 0.445 0.700 0.300 CB 1.156 11 residues pruned to eliminate duplicates Z: 14 6.424 1.767 0.497 0.438 0.846 0.462 CB 0.849 14 residues pruned to eliminate duplicates Z: 14 9.787 1.828 0.662 0.518 0.846 0.462 CB 1.038 14 residues pruned to eliminate duplicates Z: 12 14.096 1.765 0.903 0.725 0.909 0.545 CB 1.136 11 residues pruned to eliminate duplicates Z: 11 12.075 1.747 0.626 0.843 0.800 0.800 N 1.252 12 residues pruned to eliminate duplicates Z: 14 13.356 1.788 0.619 0.813 0.769 0.462 CB 1.267 13 residues pruned to eliminate duplicates Z: 10 14.825 1.822 0.762 0.873 0.889 0.778 N 1.261 10 residues pruned to eliminate duplicates Z: 10 5.048 1.954 0.121 0.194 0.889 0.333 CB 1.246 16 residues pruned to eliminate duplicates Z: 7 7.957 1.821 0.786 0.428 1.000 0.667 CB 1.076 7 residues pruned to eliminate duplicates Z: 12 11.177 1.769 0.491 0.578 1.000 0.545 CB 1.185 12 residues pruned to eliminate duplicates Z: 10 7.158 2.005 0.734 0.350 0.889 0.667 CB 0.908 10 residues pruned to eliminate duplicates Z: 12 12.603 2.063 0.676 0.389 0.909 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 11.168 1.987 0.592 0.380 0.909 0.455 CB 1.331 12 residues pruned to eliminate duplicates Z: 11 6.681 1.673 0.638 0.401 0.800 0.600 O 1.069 11 residues pruned to eliminate duplicates Z: 16 12.266 1.903 0.789 0.413 0.667 0.467 CB 1.529 16 residues pruned to eliminate duplicates Z: 17 12.613 1.950 0.388 0.524 0.875 0.625 CB 1.300 17 residues pruned to eliminate duplicates Z: 16 12.851 1.913 0.467 0.535 0.800 0.533 CB 1.428 16 residues pruned to eliminate duplicates Z: 22 13.244 1.821 0.611 0.471 0.857 0.476 CB 1.183 22 residues pruned to eliminate duplicates Z: 11 6.194 1.556 0.643 0.664 0.800 0.400 CB 0.823 11 residues pruned to eliminate duplicates Z: 19 8.252 1.754 0.598 0.524 0.722 0.500 CB 0.938 19 residues pruned to eliminate duplicates Z: 7 8.379 1.732 0.746 0.736 1.000 0.667 CB 0.915 7 residues pruned to eliminate duplicates Z: 6 2.862 1.880 0.320 0.470 0.600 0.600 CB 0.886 6 residues pruned to eliminate duplicates Z: 18 7.438 1.670 0.654 0.380 0.706 0.412 N 1.052 18 residues pruned to eliminate duplicates Z: 8 6.861 1.780 0.299 0.566 1.000 0.571 O 1.052 5 residues pruned to eliminate duplicates Z: 13 13.502 1.606 0.826 0.698 0.917 0.833 N 1.211 17 residues pruned to eliminate duplicates Z: 13 23.416 1.952 0.826 0.805 0.917 0.750 N 1.585 17 residues pruned to eliminate duplicates Z: 14 22.775 1.948 0.778 0.820 0.923 0.615 CB 1.496 13 residues pruned to eliminate duplicates Z: 12 20.702 2.000 0.574 0.818 1.000 0.636 N 1.505 12 residues pruned to eliminate duplicates Z: 26 16.041 1.797 0.567 0.471 0.880 0.360 CB 1.334 26 residues pruned to eliminate duplicates Z: 13 9.864 1.874 0.570 0.476 0.750 0.167 N 1.323 13 residues pruned to eliminate duplicates Z: 7 6.060 1.960 0.765 0.636 0.667 0.333 N 0.944 7 residues pruned to eliminate duplicates Z: 14 19.069 1.936 0.727 0.748 0.846 0.692 N 1.498 14 residues pruned to eliminate duplicates Z: 17 19.888 2.003 0.651 0.660 0.812 0.438 CB 1.596 17 residues pruned to eliminate duplicates Z: 23 19.175 1.831 0.656 0.556 0.909 0.500 CB 1.405 23 residues pruned to eliminate duplicates Z: 20 18.513 1.891 0.611 0.584 0.895 0.526 CB 1.437 20 residues pruned to eliminate duplicates Z: 21 16.352 1.840 0.628 0.553 0.900 0.550 CB 1.288 20 residues pruned to eliminate duplicates Z: 15 17.010 1.840 0.611 0.748 0.857 0.357 CB 1.433 15 residues pruned to eliminate duplicates Z: 20 22.952 1.916 0.586 0.691 0.947 0.684 CB 1.536 22 residues pruned to eliminate duplicates Z: 7 4.363 1.640 0.195 0.330 0.833 0.500 CA 1.314 7 residues pruned to eliminate duplicates Z: 12 8.963 2.077 0.063 0.378 1.000 0.636 CB 1.394 12 residues pruned to eliminate duplicates Z: 24 12.013 1.940 0.303 0.429 0.913 0.435 CB 1.168 24 residues pruned to eliminate duplicates Z: 16 9.697 1.936 0.502 0.345 0.867 0.600 CB 1.176 17 residues pruned to eliminate duplicates Z: 7 4.923 1.685 0.439 0.497 0.667 0.333 CB 1.247 7 residues pruned to eliminate duplicates Z: 35 21.165 1.967 0.535 0.486 0.882 0.471 CB 1.382 35 residues pruned to eliminate duplicates Z: 7 9.107 1.811 0.372 0.494 1.000 0.667 CA 1.506 7 residues pruned to eliminate duplicates Z: 26 12.459 1.932 0.488 0.412 0.800 0.440 CB 1.187 26 residues pruned to eliminate duplicates Z: 28 13.384 1.853 0.506 0.365 0.852 0.444 CB 1.253 28 residues pruned to eliminate duplicates Z: 45 22.763 1.963 0.519 0.458 0.886 0.455 CB 1.355 45 residues pruned to eliminate duplicates Z: 11 7.424 1.871 0.546 0.332 0.800 0.300 CB 1.219 11 residues pruned to eliminate duplicates Z: 34 20.072 1.921 0.589 0.499 0.909 0.545 CB 1.260 34 residues pruned to eliminate duplicates Z: 22 15.539 2.000 0.568 0.444 0.857 0.476 CB 1.337 22 residues pruned to eliminate duplicates Z: 17 10.907 1.847 0.549 0.388 0.938 0.562 N 1.144 17 residues pruned to eliminate duplicates Z: 25 13.707 1.948 0.555 0.385 0.917 0.417 CB 1.139 25 residues pruned to eliminate duplicates Z: 10 9.375 2.089 0.495 0.431 0.778 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 10 7.414 1.943 0.531 0.385 0.889 0.556 CB 1.056 10 residues pruned to eliminate duplicates Z: 15 6.266 1.902 0.433 0.337 0.714 0.357 CB 1.028 15 residues pruned to eliminate duplicates Z: 32 18.518 1.916 0.686 0.434 0.871 0.581 CB 1.266 31 residues pruned to eliminate duplicates Z: 9 16.060 2.000 0.403 0.827 1.000 0.625 N 1.525 11 residues pruned to eliminate duplicates Z: 11 13.503 1.735 0.689 0.772 0.900 0.600 N 1.272 11 residues pruned to eliminate duplicates Z: 9 8.467 2.046 0.551 0.489 0.750 0.375 CB 1.271 8 residues pruned to eliminate duplicates Z: 10 16.796 1.925 0.913 0.745 0.889 0.778 N 1.373 10 residues pruned to eliminate duplicates Z: 10 8.738 1.892 0.347 0.486 1.000 0.444 CB 1.160 9 residues pruned to eliminate duplicates Z: 13 14.389 1.572 0.623 0.889 1.000 0.917 O 1.171 13 residues pruned to eliminate duplicates Z: 9 5.158 1.560 0.520 0.456 0.625 0.625 N 1.287 9 residues pruned to eliminate duplicates Z: 13 5.325 1.473 0.754 0.409 0.667 0.333 N 0.982 13 residues pruned to eliminate duplicates Z: 12 14.624 1.736 0.556 0.692 1.000 0.818 N 1.369 12 residues pruned to eliminate duplicates Z: 17 17.113 1.799 0.606 0.719 0.875 0.750 N 1.388 17 residues pruned to eliminate duplicates Z: 14 11.769 1.710 0.690 0.693 0.923 0.846 N 1.026 14 residues pruned to eliminate duplicates Z: 17 12.357 1.741 0.509 0.580 0.875 0.688 N 1.244 17 residues pruned to eliminate duplicates Z: 14 8.983 1.726 0.484 0.586 0.846 0.385 N 1.058 14 residues pruned to eliminate duplicates Z: 6 3.203 1.733 0.162 0.404 0.800 0.200 N 0.984 6 residues pruned to eliminate duplicates 6 1.398 1.688 0.585 0.593 0.600 0.400 N 0.356 ? Z: 18 11.083 1.788 0.627 0.412 0.824 0.353 N 1.230 18 residues pruned to eliminate duplicates Z: 6 3.847 1.739 0.337 0.333 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 7 10.806 2.078 0.477 0.468 1.000 0.833 CB 1.484 7 residues pruned to eliminate duplicates Z: 12 5.060 1.853 0.290 0.272 0.727 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 16 7.434 1.813 0.496 0.289 0.800 0.400 CB 1.121 16 residues pruned to eliminate duplicates Z: 13 7.983 1.764 0.836 0.401 0.833 0.583 CB 0.948 13 residues pruned to eliminate duplicates Z: 24 16.367 1.801 0.621 0.623 0.913 0.609 CB 1.140 18 residues pruned to eliminate duplicates Z: 14 21.724 1.774 0.645 0.902 1.000 0.846 CB 1.473 15 residues pruned to eliminate duplicates Z: 12 21.426 1.923 0.648 0.912 1.000 0.909 CB 1.444 12 residues pruned to eliminate duplicates Z: 34 14.872 1.728 0.394 0.459 0.909 0.545 CB 1.233 22 residues pruned to eliminate duplicates Z: 15 14.107 1.840 0.350 0.662 1.000 0.571 CB 1.307 15 residues pruned to eliminate duplicates Z: 13 11.442 1.747 0.569 0.471 0.917 0.500 CB 1.354 13 residues pruned to eliminate duplicates Z: 16 5.754 1.761 0.347 0.425 0.733 0.467 CB 0.924 16 residues pruned to eliminate duplicates Z: 11 6.128 1.884 0.167 0.468 0.800 0.500 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 7.451 2.054 0.333 0.300 0.800 0.400 CB 1.343 8 residues pruned to eliminate duplicates Z: 9 6.035 1.679 1.040 0.272 0.625 0.125 N 1.291 9 residues pruned to eliminate duplicates Z: 12 2.663 1.940 0.093 0.099 0.636 0.273 CB 0.993 12 residues pruned to eliminate duplicates Z: 12 5.295 1.927 0.682 0.266 0.727 0.364 CB 0.884 12 residues pruned to eliminate duplicates Z: 10 8.640 2.019 0.725 0.331 0.778 0.444 CB 1.280 10 residues pruned to eliminate duplicates Z: 11 9.174 2.029 0.625 0.320 0.900 0.300 CB 1.192 11 residues pruned to eliminate duplicates Z: 15 16.281 2.008 0.347 0.806 0.929 0.714 CB 1.327 15 residues pruned to eliminate duplicates Z: 14 15.440 2.002 0.357 0.801 0.923 0.615 CB 1.312 14 residues pruned to eliminate duplicates Z: 11 8.953 2.073 0.387 0.340 0.900 0.300 CB 1.303 11 residues pruned to eliminate duplicates Z: 24 12.270 1.921 0.484 0.491 0.826 0.348 CB 1.096 24 residues pruned to eliminate duplicates Z: 20 10.434 2.011 0.510 0.504 0.737 0.421 CB 1.066 20 residues pruned to eliminate duplicates Z: 23 14.153 1.922 0.521 0.472 0.864 0.500 CB 1.230 23 residues pruned to eliminate duplicates Z: 10 9.933 1.997 0.140 0.743 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 23 12.019 1.940 0.500 0.354 0.818 0.409 CB 1.261 23 residues pruned to eliminate duplicates Z: 22 9.285 1.929 0.254 0.433 0.714 0.381 CB 1.257 22 residues pruned to eliminate duplicates Z: 10 8.411 1.973 0.131 0.694 0.778 0.556 CB 1.352 10 residues pruned to eliminate duplicates Z: 26 13.796 1.940 0.387 0.516 0.840 0.520 CB 1.201 26 residues pruned to eliminate duplicates Z: 20 11.384 1.918 0.385 0.474 0.789 0.579 CB 1.279 20 residues pruned to eliminate duplicates Z: 29 16.351 1.957 0.354 0.474 0.893 0.571 CB 1.342 21 residues pruned to eliminate duplicates Z: 8 4.685 1.463 0.652 0.429 0.714 0.571 O 1.104 Z: 14 21.578 2.130 0.325 0.915 1.000 0.846 CB 1.499 14 residues pruned to eliminate duplicates Z: 11 12.894 2.026 0.476 0.692 0.900 0.700 CB 1.271 11 residues pruned to eliminate duplicates Z: 10 13.285 2.112 0.406 0.763 1.000 0.667 CB 1.180 9 residues pruned to eliminate duplicates Z: 12 19.443 1.988 0.776 0.824 0.909 0.818 CB 1.380 13 residues pruned to eliminate duplicates Z: 10 8.811 1.983 0.555 0.741 0.778 0.667 CB 0.986 10 residues pruned to eliminate duplicates Z: 11 13.169 1.910 0.799 0.608 0.900 0.400 CB 1.216 11 residues pruned to eliminate duplicates Z: 11 6.763 1.862 0.605 0.562 0.700 0.300 N 0.963 11 residues pruned to eliminate duplicates Z: 10 12.493 2.047 0.481 0.779 0.889 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 13 12.520 1.993 0.543 0.712 0.833 0.500 CB 1.163 13 residues pruned to eliminate duplicates Z: 10 12.806 2.008 0.449 0.673 1.000 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 16 12.056 1.970 0.539 0.600 0.733 0.400 CB 1.273 16 residues pruned to eliminate duplicates Z: 15 14.868 1.949 0.757 0.657 0.857 0.357 N 1.170 15 residues pruned to eliminate duplicates Z: 22 16.798 1.914 0.365 0.609 0.952 0.619 CB 1.329 21 residues pruned to eliminate duplicates 6 1.856 1.160 0.378 0.335 1.000 0.400 N 0.622 ? Z: 6 4.217 1.445 0.635 0.487 0.800 0.400 N 1.011 6 residues pruned to eliminate duplicates Z: 6 3.034 1.343 0.842 0.418 0.800 0.200 CB 0.747 6 residues pruned to eliminate duplicates Z: 7 5.345 1.359 0.848 0.735 0.833 0.500 N 0.844 Z: 7 7.592 1.521 0.981 0.579 0.833 0.500 N 1.144 7 residues pruned to eliminate duplicates Z: 8 4.851 1.430 0.737 0.497 0.714 0.571 N 1.036 6 residues pruned to eliminate duplicates Z: 7 4.538 1.862 0.398 0.384 0.667 0.333 N 1.207 7 residues pruned to eliminate duplicates Z: 32 13.676 1.872 0.495 0.457 0.774 0.419 N 1.184 33 residues pruned to eliminate duplicates Z: 16 13.376 1.798 0.425 0.775 0.867 0.467 CB 1.220 23 residues pruned to eliminate duplicates Z: 17 10.983 1.693 0.581 0.709 0.812 0.438 CB 1.045 17 residues pruned to eliminate duplicates Z: 9 8.836 1.794 0.572 0.378 1.000 0.375 CB 1.262 9 residues pruned to eliminate duplicates Z: 14 6.584 1.616 0.530 0.316 0.846 0.462 N 1.069 14 residues pruned to eliminate duplicates Z: 18 5.609 1.631 0.594 0.466 0.529 0.412 N 1.022 18 residues pruned to eliminate duplicates Z: 13 11.658 1.793 0.984 0.656 0.750 0.333 N 1.091 13 residues pruned to eliminate duplicates Z: 16 9.583 1.767 0.596 0.554 0.667 0.333 CB 1.249 16 residues pruned to eliminate duplicates Z: 13 13.353 1.844 0.743 0.620 0.917 0.500 N 1.168 13 residues pruned to eliminate duplicates Z: 21 12.064 1.681 0.749 0.541 0.900 0.400 CB 0.980 21 residues pruned to eliminate duplicates Z: 6 6.676 1.881 0.718 0.288 1.000 0.800 N 1.172 6 residues pruned to eliminate duplicates Z: 21 15.374 1.830 0.597 0.484 0.950 0.450 N 1.259 21 residues pruned to eliminate duplicates Z: 21 16.151 1.803 0.700 0.574 0.900 0.550 N 1.220 21 residues pruned to eliminate duplicates Z: 15 9.508 1.728 0.620 0.332 0.857 0.571 CB 1.272 15 residues pruned to eliminate duplicates Z: 22 13.400 1.777 0.529 0.507 0.857 0.476 N 1.246 22 residues pruned to eliminate duplicates Z: 22 13.683 1.773 0.751 0.472 0.762 0.619 CB 1.299 22 residues pruned to eliminate duplicates Z: 23 11.142 1.690 0.652 0.389 0.864 0.455 CB 1.109 23 residues pruned to eliminate duplicates Z: 14 5.646 1.730 0.261 0.381 0.769 0.615 N 1.060 14 residues pruned to eliminate duplicates Z: 9 4.807 1.630 0.254 0.355 0.875 0.500 N 1.111 9 residues pruned to eliminate duplicates Z: 18 8.126 1.735 0.426 0.289 0.882 0.294 N 1.144 18 residues pruned to eliminate duplicates Z: 15 10.827 1.748 0.645 0.391 0.929 0.429 CB 1.217 15 residues pruned to eliminate duplicates Z: 11 16.348 1.918 0.848 0.772 0.900 0.700 CB 1.274 18 residues pruned to eliminate duplicates Z: 11 10.065 1.796 0.587 0.783 0.900 0.600 CB 0.967 17 residues pruned to eliminate duplicates Z: 12 9.710 1.729 0.601 0.831 0.727 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 13 12.619 1.923 0.690 0.674 0.917 0.667 CB 1.042 13 residues pruned to eliminate duplicates Z: 15 14.487 1.878 0.814 0.639 0.929 0.429 CB 1.074 15 residues pruned to eliminate duplicates Z: 11 8.575 1.787 0.712 0.758 0.900 0.600 CB 0.783 11 residues pruned to eliminate duplicates Z: 13 12.327 1.917 0.724 0.646 0.833 0.667 CB 1.127 15 residues pruned to eliminate duplicates Z: 12 11.199 1.822 0.606 0.740 0.909 0.727 CB 1.023 12 residues pruned to eliminate duplicates Z: 15 11.254 1.837 0.552 0.571 0.929 0.500 CB 1.061 15 residues pruned to eliminate duplicates Z: 15 13.243 1.896 0.528 0.638 0.857 0.643 CB 1.252 20 residues pruned to eliminate duplicates Z: 6 4.507 1.635 0.041 0.366 1.000 0.400 O 1.369 4 residues pruned to eliminate duplicates Z: 6 2.827 1.111 0.642 0.453 0.800 0.600 O 0.909 6 residues pruned to eliminate duplicates Z: 8 3.017 1.834 -0.135 0.560 0.571 0.429 CB 1.187 5 residues pruned to eliminate duplicates Z: 6 2.313 1.756 0.047 0.594 0.600 0.400 CB 0.857 6 residues pruned to eliminate duplicates Z: 12 6.504 1.743 0.308 0.542 0.818 0.364 CB 1.009 9 residues pruned to eliminate duplicates Z: 6 6.146 1.874 0.446 0.825 1.000 0.600 CB 0.766 6 residues pruned to eliminate duplicates Z: 13 5.641 1.681 0.378 0.529 0.750 0.250 CB 0.911 11 residues pruned to eliminate duplicates Z: 7 8.289 1.845 0.620 0.858 1.000 0.833 CB 0.833 7 residues pruned to eliminate duplicates Z: 7 3.903 1.695 0.950 0.462 0.667 0.167 CB 0.752 6 residues pruned to eliminate duplicates Z: 8 8.353 1.891 0.331 0.789 0.857 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 13 6.078 1.723 0.261 0.533 0.750 0.333 CB 1.043 13 residues pruned to eliminate duplicates Z: 21 15.519 1.908 0.481 0.758 0.800 0.550 CB 1.221 21 residues pruned to eliminate duplicates Z: 17 10.916 1.853 0.564 0.671 0.875 0.562 CB 0.919 17 residues pruned to eliminate duplicates Z: 12 15.663 2.037 0.674 0.693 0.909 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 15 13.862 2.052 0.402 0.745 0.857 0.571 CB 1.207 15 residues pruned to eliminate duplicates Z: 16 13.467 1.857 0.694 0.722 0.800 0.667 CB 1.131 16 residues pruned to eliminate duplicates Z: 18 14.782 1.888 0.757 0.672 0.882 0.588 CB 1.046 18 residues pruned to eliminate duplicates Z: 8 17.091 2.192 0.780 0.833 0.857 0.857 CB 1.449 8 residues pruned to eliminate duplicates Z: 19 16.290 1.857 0.633 0.613 0.889 0.389 CB 1.279 23 residues pruned to eliminate duplicates Z: 14 15.967 1.978 0.827 0.766 0.846 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 18 15.970 1.967 0.658 0.682 0.824 0.412 CB 1.220 18 residues pruned to eliminate duplicates Z: 15 15.456 1.986 0.784 0.679 0.857 0.286 CB 1.153 15 residues pruned to eliminate duplicates Z: 18 15.507 1.934 0.781 0.709 0.765 0.412 CB 1.181 18 residues pruned to eliminate duplicates Z: 19 16.303 1.883 0.687 0.626 0.778 0.444 CB 1.382 19 residues pruned to eliminate duplicates Z: 20 15.860 1.865 0.641 0.575 0.895 0.526 CB 1.236 20 residues pruned to eliminate duplicates Z: 20 17.441 1.864 0.755 0.647 0.842 0.421 CB 1.266 20 residues pruned to eliminate duplicates Z: 19 14.790 1.853 0.756 0.659 0.944 0.500 CB 0.979 19 residues pruned to eliminate duplicates Z: 19 14.352 1.862 0.691 0.631 0.833 0.444 CB 1.139 19 residues pruned to eliminate duplicates Z: 9 4.295 1.508 0.442 0.731 0.625 0.125 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 4.983 1.573 0.685 0.716 0.571 0.286 CB 1.023 8 residues pruned to eliminate duplicates Z: 20 19.564 1.832 0.670 0.722 0.947 0.526 CB 1.268 19 residues pruned to eliminate duplicates Z: 7 4.249 1.669 0.294 0.683 1.000 0.333 CB 0.679 7 residues pruned to eliminate duplicates Z: 12 5.669 1.873 0.236 0.399 0.727 0.273 CB 1.129 12 residues pruned to eliminate duplicates Z: 10 8.889 2.040 0.358 0.440 0.889 0.556 CB 1.281 12 residues pruned to eliminate duplicates Z: 6 5.848 1.595 0.886 0.609 0.800 0.400 CB 0.979 6 residues pruned to eliminate duplicates Z: 10 5.577 1.662 0.402 0.550 0.667 0.556 N 1.139 10 residues pruned to eliminate duplicates Z: 14 13.540 1.735 0.525 0.751 0.923 0.769 CB 1.229 14 residues pruned to eliminate duplicates Z: 16 9.089 1.661 0.490 0.726 0.733 0.533 CB 1.055 16 residues pruned to eliminate duplicates Z: 12 15.516 1.853 0.619 0.845 0.909 0.727 CB 1.275 12 residues pruned to eliminate duplicates Z: 11 12.294 1.842 0.560 0.796 0.900 0.700 N 1.160 11 residues pruned to eliminate duplicates Z: 16 12.733 1.740 0.628 0.686 0.933 0.733 CB 1.048 16 residues pruned to eliminate duplicates Z: 14 16.318 1.740 0.664 0.815 1.000 0.769 CB 1.189 14 residues pruned to eliminate duplicates Z: 15 15.981 1.814 0.535 0.767 0.929 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 12 17.365 1.904 0.747 0.829 1.000 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 14 15.331 1.816 0.594 0.887 0.923 0.769 CB 1.147 14 residues pruned to eliminate duplicates 383 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 9 E: 20 F: 19 G: 24 H: 11 I: 17 J: 19 K: 47 L: 22 M: 21 N: 29 O: 30 P: 23 Q: 17 R: 23 S: 11 T: 17 CC for partial structure against native data = 25.85 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.588, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.788, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.796, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.796, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.797, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.796, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.795, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2928 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.149 1.815 0.544 0.908 1.000 0.667 CB 1.449 B: 15 20.184 1.848 0.785 0.827 1.000 0.643 CB 1.232 C: 10 9.248 2.058 0.578 0.351 0.889 0.667 CB 1.254 D: 19 14.549 1.781 0.285 0.844 1.000 0.889 CB 1.115 E: 15 7.774 1.730 0.226 0.389 0.857 0.286 N 1.285 F: 8 4.602 2.022 0.100 0.861 1.000 1.000 CB 0.575 G: 13 18.581 2.007 0.239 0.871 1.000 0.833 CB 1.573 H: 7 10.870 1.835 0.625 0.881 1.000 0.833 N 1.078 I: 23 19.534 1.864 0.708 0.610 0.909 0.591 CB 1.296 14 residues pruned to eliminate duplicates J: 7 5.745 1.678 0.689 0.548 0.833 0.500 CB 0.948 K: 13 21.767 1.957 0.646 0.878 1.000 0.750 CB 1.415 13 residues pruned to eliminate duplicates L: 6 3.447 1.655 0.194 0.453 0.800 0.800 CB 1.024 M: 12 18.106 1.954 0.643 0.883 1.000 0.818 CB 1.230 12 residues pruned to eliminate duplicates N: 9 9.616 2.152 0.455 0.402 1.000 0.750 CB 1.204 10 residues pruned to eliminate duplicates O: 16 13.320 1.738 0.508 0.723 0.867 0.600 N 1.237 16 residues pruned to eliminate duplicates P: 10 7.272 1.832 0.350 0.849 1.000 0.889 CB 0.726 10 residues pruned to eliminate duplicates Q: 16 14.750 1.725 0.510 0.763 1.000 0.733 CB 1.158 R: 17 15.732 1.743 0.546 0.874 1.000 0.812 CB 1.063 17 residues pruned to eliminate duplicates S: 6 5.081 1.776 0.477 0.610 0.600 0.600 CB 1.301 5 residues pruned to eliminate duplicates T: 13 9.255 1.846 0.010 0.799 0.917 0.833 CB 1.203 U: 17 15.777 1.963 0.431 0.698 0.875 0.688 O 1.340 28 residues pruned to eliminate duplicates V: 9 6.143 1.814 0.319 0.435 0.750 0.625 CB 1.295 W: 8 8.949 1.965 0.724 0.571 1.000 0.429 CB 0.932 X: 6 5.243 1.728 0.032 0.847 1.000 1.000 CB 0.976 Y: 9 10.388 1.710 0.447 0.746 1.000 0.750 O 1.191 Z: 6 4.755 1.599 0.036 0.826 1.000 1.000 CB 0.968 Z: 14 15.615 1.823 0.222 0.818 1.000 0.769 CB 1.476 Z: 15 12.415 1.798 0.493 0.674 0.857 0.786 CB 1.228 16 residues pruned to eliminate duplicates Z: 10 8.913 1.715 0.446 0.544 1.000 0.667 CB 1.146 Z: 16 18.430 1.812 0.653 0.862 1.000 0.733 CB 1.166 16 residues pruned to eliminate duplicates Z: 11 9.860 1.686 0.684 0.553 0.800 0.600 CB 1.304 Z: 13 14.038 1.774 0.409 0.860 1.000 0.833 CB 1.192 Z: 10 7.472 1.889 0.635 0.896 0.889 0.778 CB 0.650 Z: 10 9.922 1.826 0.442 0.841 1.000 0.889 CB 0.937 10 residues pruned to eliminate duplicates Z: 7 3.965 1.685 0.382 0.825 1.000 0.833 CB 0.525 Z: 16 12.516 1.788 0.239 0.860 1.000 0.667 CB 1.072 16 residues pruned to eliminate duplicates Z: 6 5.541 1.645 0.175 0.683 0.800 0.800 CA 1.355 Z: 9 7.925 1.772 0.381 0.594 0.875 0.625 N 1.197 Z: 19 12.263 1.909 0.443 0.468 0.778 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 11 9.065 1.662 0.443 0.756 1.000 0.600 N 0.952 9 residues pruned to eliminate duplicates Z: 20 15.386 1.860 0.297 0.616 0.947 0.684 CB 1.383 13 residues pruned to eliminate duplicates Z: 11 12.401 1.806 0.491 0.761 0.900 0.400 CB 1.283 Z: 6 7.796 1.655 0.608 0.747 1.000 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 17 22.086 2.021 0.721 0.550 1.000 0.750 CB 1.512 18 residues pruned to eliminate duplicates Z: 8 6.368 1.753 0.342 0.463 1.000 0.571 CB 1.062 Z: 20 14.928 1.820 0.681 0.517 0.842 0.474 CB 1.308 14 residues pruned to eliminate duplicates Z: 13 15.791 1.971 0.288 0.875 0.917 0.750 O 1.424 14 residues pruned to eliminate duplicates Z: 11 9.084 1.892 0.431 0.884 1.000 0.900 CB 0.767 11 residues pruned to eliminate duplicates Z: 8 6.998 2.043 0.458 0.483 0.714 0.714 CB 1.265 6 residues pruned to eliminate duplicates Z: 14 14.635 2.017 0.180 0.657 1.000 0.615 CB 1.474 17 residues pruned to eliminate duplicates Z: 14 9.873 1.601 0.365 0.880 0.923 0.846 CB 0.984 14 residues pruned to eliminate duplicates Z: 7 7.227 1.560 0.464 0.791 1.000 0.833 CB 1.000 Z: 12 12.288 1.763 0.835 0.536 0.818 0.455 CB 1.350 Z: 15 16.522 1.844 0.484 0.810 1.000 0.643 CB 1.232 12 residues pruned to eliminate duplicates Z: 7 8.920 1.808 0.393 0.679 1.000 0.667 CB 1.226 Z: 18 9.660 1.744 0.373 0.436 0.824 0.471 CB 1.269 Z: 6 2.178 1.880 -0.161 0.309 0.800 0.800 CB 0.955 Z: 12 8.361 1.701 0.376 0.440 0.909 0.545 CB 1.260 Z: 8 13.001 2.025 0.687 0.745 1.000 0.857 CB 1.156 8 residues pruned to eliminate duplicates Z: 16 11.354 1.851 0.173 0.932 0.867 0.733 CB 1.088 16 residues pruned to eliminate duplicates Z: 8 5.505 1.898 -0.005 0.764 0.857 0.571 CB 1.018 Z: 6 4.146 1.495 0.851 0.422 0.800 0.600 CB 0.908 6 residues pruned to eliminate duplicates Z: 15 15.515 1.722 0.328 0.873 1.000 0.786 N 1.320 15 residues pruned to eliminate duplicates Z: 10 8.864 1.933 0.093 0.905 1.000 0.889 CB 0.996 12 residues pruned to eliminate duplicates Z: 17 13.709 1.827 0.384 0.870 0.938 0.625 CB 1.055 17 residues pruned to eliminate duplicates Z: 13 17.332 1.865 0.329 0.920 1.000 1.000 N 1.421 Z: 8 11.682 1.802 0.601 0.867 1.000 0.857 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 6.838 1.634 0.521 0.513 0.857 0.571 CB 1.198 Z: 7 3.981 1.721 0.450 0.636 0.667 0.667 CB 0.860 Z: 11 6.593 1.497 0.780 0.814 0.800 0.600 CB 0.744 6 residues pruned to eliminate duplicates Z: 8 2.041 1.600 0.212 0.486 0.714 0.571 CB 0.565 Z: 12 15.113 1.694 0.572 0.904 1.000 1.000 CB 1.219 9 residues pruned to eliminate duplicates Z: 8 3.849 1.689 0.249 0.338 0.857 0.429 CB 0.960 Z: 14 14.637 1.793 0.216 0.803 1.000 0.692 CB 1.429 14 residues pruned to eliminate duplicates Z: 9 8.002 1.706 0.446 0.776 0.875 0.625 CB 1.027 9 residues pruned to eliminate duplicates Z: 7 4.795 1.670 0.528 0.650 0.667 0.500 CB 1.001 Z: 9 9.072 1.962 0.664 0.859 0.875 0.750 CB 0.826 10 residues pruned to eliminate duplicates Z: 16 9.998 1.913 0.540 0.374 0.867 0.467 CB 1.157 22 residues pruned to eliminate duplicates Z: 13 23.934 2.010 0.637 0.892 1.000 0.750 N 1.508 13 residues pruned to eliminate duplicates Z: 9 7.685 1.680 0.413 0.583 0.875 0.625 CB 1.209 Z: 9 7.958 1.900 0.226 0.810 0.625 0.500 N 1.475 6 residues pruned to eliminate duplicates Z: 12 20.269 1.954 0.572 0.895 1.000 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 5.491 1.802 0.478 0.848 0.909 0.636 CB 0.507 Z: 6 3.150 1.549 0.099 0.290 0.800 0.400 CB 1.309 Z: 29 17.620 1.865 0.623 0.584 0.929 0.571 CB 1.093 30 residues pruned to eliminate duplicates Z: 13 20.944 1.931 0.688 0.907 1.000 0.750 N 1.319 21 residues pruned to eliminate duplicates Z: 10 11.971 1.626 0.676 0.824 1.000 0.778 CB 1.107 9 residues pruned to eliminate duplicates Z: 18 13.822 1.809 0.404 0.822 0.882 0.824 CB 1.132 18 residues pruned to eliminate duplicates Z: 13 18.161 1.928 0.544 0.820 0.917 0.750 N 1.456 13 residues pruned to eliminate duplicates Z: 13 9.763 1.658 0.545 0.593 0.833 0.583 CB 1.208 11 residues pruned to eliminate duplicates Z: 16 15.665 1.807 0.672 0.903 1.000 0.933 CB 0.954 16 residues pruned to eliminate duplicates Z: 6 3.760 1.769 0.059 0.497 0.600 0.600 O 1.501 6 residues pruned to eliminate duplicates Z: 12 17.647 1.993 0.474 0.735 0.909 0.909 CB 1.613 12 residues pruned to eliminate duplicates Z: 9 3.360 1.703 0.320 0.283 0.750 0.625 CB 0.900 9 residues pruned to eliminate duplicates Z: 15 16.195 1.759 0.352 0.850 1.000 0.500 CB 1.348 14 residues pruned to eliminate duplicates Z: 14 13.518 1.903 0.477 0.655 0.923 0.615 CB 1.251 11 residues pruned to eliminate duplicates Z: 9 12.620 1.894 0.432 0.884 0.875 0.875 CB 1.358 9 residues pruned to eliminate duplicates Z: 15 11.801 1.631 0.493 0.824 1.000 0.714 CB 0.978 15 residues pruned to eliminate duplicates 9 1.616 1.354 0.039 0.180 0.750 0.750 CB 0.797 ? Z: 9 4.200 1.438 0.595 0.526 0.750 0.250 O 0.842 9 residues pruned to eliminate duplicates Z: 9 8.084 1.980 0.057 0.761 1.000 0.500 CB 1.083 Z: 6 10.706 1.824 0.529 0.643 1.000 0.600 CB 1.503 8 residues pruned to eliminate duplicates Z: 7 4.250 1.697 0.427 0.419 0.833 0.667 CB 0.935 Z: 11 11.705 1.825 0.381 0.742 0.800 0.600 N 1.478 8 residues pruned to eliminate duplicates Z: 8 4.880 1.644 0.497 0.340 1.000 0.429 CB 0.892 8 residues pruned to eliminate duplicates Z: 14 22.738 1.931 0.553 0.836 1.000 0.769 N 1.574 13 residues pruned to eliminate duplicates Z: 11 6.165 1.783 0.393 0.455 0.700 0.600 N 1.174 11 residues pruned to eliminate duplicates Z: 11 12.769 1.661 0.614 0.821 0.900 0.800 CB 1.267 Z: 12 14.117 1.653 0.525 0.908 1.000 0.909 CB 1.199 12 residues pruned to eliminate duplicates Z: 13 19.494 1.945 0.474 0.916 1.000 0.917 N 1.386 13 residues pruned to eliminate duplicates Z: 14 14.552 1.826 0.199 0.824 0.923 0.692 CB 1.508 14 residues pruned to eliminate duplicates Z: 7 4.186 1.887 -0.098 0.388 1.000 0.500 CB 1.131 7 residues pruned to eliminate duplicates Z: 11 19.220 2.073 0.378 0.892 1.000 0.700 O 1.529 11 residues pruned to eliminate duplicates Z: 12 11.840 1.760 0.338 0.838 1.000 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 9 7.603 1.784 0.669 0.455 0.875 0.375 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 14.944 1.710 0.782 0.787 1.000 0.600 CB 1.205 12 residues pruned to eliminate duplicates Z: 16 9.925 1.815 0.385 0.394 0.800 0.467 O 1.426 16 residues pruned to eliminate duplicates Z: 15 12.036 1.791 0.919 0.372 0.857 0.214 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 9.607 1.832 0.245 0.504 1.000 1.000 N 1.483 9 residues pruned to eliminate duplicates Z: 14 15.631 1.750 0.474 0.822 1.000 0.846 CB 1.271 13 residues pruned to eliminate duplicates Z: 7 3.954 1.491 0.189 0.533 0.833 0.500 N 1.059 Z: 8 5.324 1.864 0.703 0.793 1.000 0.857 CB 0.490 Z: 8 6.681 1.713 0.449 0.794 0.857 0.429 CB 0.917 8 residues pruned to eliminate duplicates Z: 14 14.158 1.795 0.449 0.767 0.923 0.692 N 1.291 14 residues pruned to eliminate duplicates Z: 6 5.018 1.745 0.476 0.320 1.000 0.200 CB 1.063 Z: 6 4.937 1.532 0.894 0.684 0.800 0.800 CB 0.803 6 residues pruned to eliminate duplicates Z: 13 18.516 1.893 0.643 0.870 1.000 0.750 CB 1.254 13 residues pruned to eliminate duplicates 7 1.722 1.283 0.091 0.257 0.833 0.333 N 0.796 ? Z: 9 4.735 1.744 0.378 0.306 0.875 0.500 CB 0.988 Z: 13 17.933 1.870 0.514 0.815 1.000 0.750 CB 1.391 13 residues pruned to eliminate duplicates Z: 13 13.245 1.628 0.443 0.823 0.917 0.667 CB 1.342 21 residues pruned to eliminate duplicates Z: 26 7.489 1.780 0.447 0.351 0.640 0.520 CB 1.068 34 residues pruned to eliminate duplicates Z: 22 10.763 1.695 0.695 0.459 0.857 0.381 CB 0.995 22 residues pruned to eliminate duplicates Z: 8 6.241 1.534 0.381 0.866 0.714 0.714 N 1.141 8 residues pruned to eliminate duplicates Z: 13 8.128 1.749 0.554 0.544 0.750 0.500 N 1.102 13 residues pruned to eliminate duplicates Z: 13 19.647 1.941 0.587 0.859 0.917 0.833 CB 1.477 13 residues pruned to eliminate duplicates Z: 6 2.021 1.393 0.526 0.454 0.600 0.400 CB 0.743 Z: 6 7.610 1.511 0.709 0.838 1.000 0.800 CB 0.985 6 residues pruned to eliminate duplicates Z: 18 12.472 1.811 0.109 0.866 1.000 0.824 CB 1.102 18 residues pruned to eliminate duplicates Z: 9 4.395 1.669 0.256 0.496 0.750 0.625 CB 0.993 9 residues pruned to eliminate duplicates Z: 12 5.757 1.643 0.265 0.735 0.636 0.455 CB 1.063 12 residues pruned to eliminate duplicates Z: 7 2.064 1.700 0.292 0.248 0.667 0.500 CB 0.770 Z: 7 3.898 1.616 0.120 0.667 0.667 0.667 N 1.130 7 residues pruned to eliminate duplicates Z: 10 17.545 2.038 0.745 0.820 0.889 0.889 N 1.401 10 residues pruned to eliminate duplicates Z: 14 7.938 1.627 0.313 0.627 0.769 0.615 CB 1.189 16 residues pruned to eliminate duplicates Z: 11 10.913 1.678 0.857 0.742 0.900 0.700 CB 0.991 11 residues pruned to eliminate duplicates Z: 6 4.972 1.719 0.169 0.315 1.000 0.400 CB 1.358 Z: 6 3.380 1.841 -0.039 0.678 0.800 0.400 CB 0.907 6 residues pruned to eliminate duplicates Z: 10 4.061 1.624 0.269 0.342 0.889 0.333 CB 0.878 Z: 13 12.354 1.736 0.365 0.833 1.000 0.583 CB 1.129 11 residues pruned to eliminate duplicates Z: 8 4.279 1.907 0.353 0.669 0.714 0.714 CB 0.751 7 residues pruned to eliminate duplicates Z: 19 24.592 2.008 0.627 0.643 0.944 0.611 CB 1.643 18 residues pruned to eliminate duplicates Z: 6 5.657 1.681 0.036 0.821 1.000 0.600 CB 1.100 Z: 8 10.448 1.796 0.845 0.579 0.857 0.714 N 1.289 Z: 6 5.725 1.769 0.162 0.843 1.000 0.800 CB 0.928 6 residues pruned to eliminate duplicates Z: 7 5.906 1.650 0.514 0.425 0.833 0.667 N 1.252 Z: 6 3.533 1.659 0.067 0.450 1.000 0.600 CB 0.939 Z: 13 6.314 1.517 0.592 0.483 0.917 0.583 CB 0.838 Z: 6 4.306 1.946 0.160 0.363 0.800 0.400 CB 1.235 6 residues pruned to eliminate duplicates Z: 6 4.897 1.618 0.292 0.411 1.000 0.600 CB 1.150 Z: 6 6.772 1.601 1.063 0.610 1.000 0.400 N 0.826 Z: 11 8.792 1.882 0.039 0.861 1.000 0.900 CB 1.045 11 residues pruned to eliminate duplicates Z: 6 4.757 1.655 0.189 0.748 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates Z: 13 22.973 1.977 0.651 0.900 1.000 0.583 N 1.452 14 residues pruned to eliminate duplicates Z: 10 9.462 1.990 0.453 0.404 0.889 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 18 22.673 1.968 0.484 0.786 1.000 0.941 CB 1.465 18 residues pruned to eliminate duplicates Z: 13 5.107 1.640 0.400 0.486 0.917 0.500 CB 0.710 Z: 15 15.237 1.728 0.531 0.789 0.929 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 16.112 1.919 0.458 0.879 1.000 0.615 CB 1.159 14 residues pruned to eliminate duplicates Z: 8 3.936 1.561 0.328 0.428 0.857 0.429 CB 0.902 3 residues pruned to eliminate duplicates Z: 10 4.457 1.652 0.269 0.280 0.667 0.222 CB 1.363 Z: 9 8.729 1.757 0.563 0.679 1.000 0.625 CB 0.953 12 residues pruned to eliminate duplicates Z: 6 3.272 1.575 -0.077 0.817 1.000 0.800 O 0.764 Z: 11 16.516 1.926 0.490 0.852 1.000 0.800 CB 1.346 11 residues pruned to eliminate duplicates Z: 11 2.962 1.589 0.176 0.839 0.900 0.800 CB 0.416 6 residues pruned to eliminate duplicates Z: 13 14.083 1.674 0.451 0.832 1.000 0.667 N 1.257 13 residues pruned to eliminate duplicates Z: 7 7.332 1.734 0.404 0.740 0.833 0.333 CB 1.190 7 residues pruned to eliminate duplicates Z: 19 13.614 1.890 0.601 0.541 0.833 0.556 N 1.223 19 residues pruned to eliminate duplicates Z: 11 14.496 1.822 0.785 0.797 0.900 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 13 8.348 1.702 0.209 0.791 1.000 0.833 CB 0.908 13 residues pruned to eliminate duplicates Z: 11 10.805 1.943 0.264 0.499 1.000 0.800 CB 1.394 11 residues pruned to eliminate duplicates Z: 6 2.222 1.420 0.235 0.300 0.600 0.400 N 1.182 Z: 11 5.385 1.752 0.687 0.677 0.900 0.600 CB 0.544 Z: 8 8.193 1.991 0.443 0.536 1.000 0.714 CB 1.041 9 residues pruned to eliminate duplicates Z: 6 6.450 1.626 0.504 0.872 1.000 0.800 N 0.860 Z: 7 4.648 1.787 0.348 0.752 0.833 0.667 CB 0.755 Z: 8 6.168 1.852 0.349 0.884 1.000 1.000 CB 0.674 10 residues pruned to eliminate duplicates Z: 8 6.815 1.657 0.647 0.691 0.857 0.429 CB 0.925 Z: 8 13.841 1.874 0.597 0.740 1.000 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 16 10.764 1.720 0.758 0.595 0.867 0.667 CB 0.968 16 residues pruned to eliminate duplicates Z: 14 3.070 1.592 0.302 0.421 0.692 0.385 CB 0.645 24 residues pruned to eliminate duplicates Z: 16 14.173 1.759 0.776 0.598 0.800 0.667 CB 1.334 16 residues pruned to eliminate duplicates Z: 6 3.196 1.534 -0.011 0.632 0.800 0.800 N 1.041 Z: 19 15.652 1.738 0.541 0.804 0.944 0.833 CB 1.119 18 residues pruned to eliminate duplicates Z: 14 4.986 1.628 0.629 0.436 0.769 0.462 CB 0.725 17 residues pruned to eliminate duplicates 6 1.903 1.754 0.062 0.100 0.800 0.800 CB 0.952 ? Z: 22 10.491 1.810 0.331 0.593 0.905 0.571 CB 0.961 35 residues pruned to eliminate duplicates Z: 13 9.962 1.764 0.420 0.595 0.833 0.583 N 1.258 9 residues pruned to eliminate duplicates Z: 10 12.738 1.977 0.525 0.433 0.889 0.667 CB 1.699 10 residues pruned to eliminate duplicates Z: 6 3.615 1.333 0.576 0.824 0.800 0.600 CB 0.726 Z: 8 5.369 1.519 0.901 0.394 0.714 0.429 N 1.101 8 residues pruned to eliminate duplicates Z: 6 5.302 1.859 0.228 0.651 1.000 0.800 CB 0.902 Z: 7 8.048 1.831 0.404 0.399 1.000 0.500 N 1.422 7 residues pruned to eliminate duplicates Z: 16 13.736 1.855 0.765 0.821 0.800 0.533 CB 1.025 16 residues pruned to eliminate duplicates Z: 8 4.444 1.505 0.540 0.504 0.857 0.429 CB 0.842 Z: 20 15.660 1.918 0.339 0.607 0.947 0.632 CB 1.333 20 residues pruned to eliminate duplicates Z: 6 2.634 1.397 0.422 0.255 0.800 0.200 O 0.982 Z: 9 9.000 1.713 0.830 0.754 0.875 0.750 CB 0.925 Z: 10 12.938 1.858 0.148 0.881 1.000 1.000 CB 1.463 10 residues pruned to eliminate duplicates Z: 10 5.330 1.505 0.335 0.511 0.889 0.556 CB 0.984 Z: 7 4.333 1.848 0.739 0.290 0.667 0.500 CB 1.046 Z: 7 3.659 1.042 0.435 0.707 1.000 0.500 CB 0.828 Z: 8 5.820 1.748 0.462 0.629 0.857 0.429 CB 0.889 Z: 7 4.298 1.346 0.583 0.630 1.000 0.667 CB 0.729 Z: 7 9.363 1.769 0.767 0.894 1.000 1.000 CB 0.877 Z: 8 5.989 1.439 0.569 0.484 0.857 0.571 CA 1.188 Z: 8 2.840 1.765 0.278 0.285 0.714 0.714 CB 0.849 Z: 8 6.261 1.758 0.032 0.818 1.000 0.571 CB 0.990 Z: 6 3.839 1.448 0.430 0.479 1.000 0.600 N 0.847 7 1.246 1.081 0.651 0.234 0.833 0.333 N 0.466 ? Z: 8 2.447 1.537 0.301 0.401 0.571 0.286 CB 0.899 Z: 19 9.333 1.781 0.340 0.612 0.833 0.611 CB 0.995 26 residues pruned to eliminate duplicates Z: 17 8.100 1.763 0.434 0.383 0.812 0.625 CB 1.117 17 residues pruned to eliminate duplicates Z: 21 12.085 1.687 0.325 0.665 0.950 0.650 CB 1.092 21 residues pruned to eliminate duplicates Z: 14 24.782 1.968 0.771 0.914 0.923 0.923 N 1.511 19 residues pruned to eliminate duplicates Z: 11 9.022 1.923 0.327 0.502 1.000 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 6 2.159 1.433 0.244 0.388 0.800 0.600 CB 0.763 Using tripeptides from previous cycle as seeds Z: 7 13.936 1.916 0.851 0.819 1.000 0.667 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 11.574 2.022 0.803 0.855 1.000 1.000 CB 1.048 6 residues pruned to eliminate duplicates Z: 8 11.546 1.881 0.556 0.611 0.857 0.857 N 1.566 8 residues pruned to eliminate duplicates Z: 9 6.815 1.660 0.384 0.542 1.000 0.500 N 1.006 6 residues pruned to eliminate duplicates Z: 7 9.352 1.659 0.540 0.765 1.000 0.500 CB 1.181 15 residues pruned to eliminate duplicates Z: 9 6.024 1.685 0.079 0.807 1.000 0.875 CB 0.897 8 residues pruned to eliminate duplicates Z: 9 6.980 1.689 0.168 0.814 1.000 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 10 6.253 1.670 0.365 0.600 0.889 0.667 CB 0.935 10 residues pruned to eliminate duplicates Z: 11 8.428 1.669 0.606 0.525 0.900 0.800 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 5.372 1.570 0.587 0.340 1.000 0.600 CB 1.147 Z: 7 9.980 1.840 0.410 0.718 1.000 1.000 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 6.380 1.615 0.419 0.464 0.875 0.375 CB 1.167 9 residues pruned to eliminate duplicates Z: 11 7.338 1.665 0.475 0.477 0.900 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 13 5.630 1.698 0.303 0.293 0.833 0.333 CB 1.111 13 residues pruned to eliminate duplicates Z: 9 9.569 1.799 0.570 0.391 1.000 0.500 N 1.345 9 residues pruned to eliminate duplicates Z: 13 14.614 1.738 0.187 0.920 1.000 1.000 N 1.439 13 residues pruned to eliminate duplicates Z: 12 15.728 1.747 0.440 0.880 1.000 1.000 N 1.366 12 residues pruned to eliminate duplicates Z: 14 10.164 1.651 0.267 0.717 0.923 0.538 CB 1.199 14 residues pruned to eliminate duplicates Z: 9 10.687 1.974 0.256 0.780 0.750 0.750 CB 1.587 9 residues pruned to eliminate duplicates Z: 11 11.512 1.743 0.379 0.747 0.900 0.700 CB 1.350 11 residues pruned to eliminate duplicates Z: 9 11.532 1.867 0.302 0.789 1.000 1.000 N 1.301 9 residues pruned to eliminate duplicates Z: 10 10.220 1.795 0.263 0.704 1.000 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 9 15.431 1.976 0.535 0.763 0.875 0.750 N 1.628 9 residues pruned to eliminate duplicates Z: 12 14.200 1.837 0.450 0.711 0.909 0.818 CB 1.460 12 residues pruned to eliminate duplicates Z: 17 14.815 1.863 0.400 0.717 1.000 0.875 CB 1.167 17 residues pruned to eliminate duplicates Z: 18 14.726 1.803 0.524 0.706 0.941 0.882 CB 1.145 18 residues pruned to eliminate duplicates Z: 17 15.907 1.858 0.471 0.742 0.938 0.875 CB 1.250 17 residues pruned to eliminate duplicates Z: 11 9.321 1.938 -0.027 0.620 0.900 0.700 CB 1.550 11 residues pruned to eliminate duplicates Z: 18 16.600 1.921 0.565 0.654 0.941 0.588 CB 1.233 18 residues pruned to eliminate duplicates Z: 23 13.158 1.876 0.427 0.541 0.818 0.682 CB 1.230 23 residues pruned to eliminate duplicates Z: 23 15.464 1.805 0.333 0.586 1.000 0.818 CB 1.261 23 residues pruned to eliminate duplicates Z: 27 15.042 1.837 0.427 0.536 0.923 0.615 CB 1.176 27 residues pruned to eliminate duplicates Z: 19 16.091 1.926 0.425 0.657 0.889 0.667 CB 1.343 19 residues pruned to eliminate duplicates Z: 22 17.015 1.885 0.516 0.561 0.905 0.762 CB 1.353 22 residues pruned to eliminate duplicates Z: 22 16.764 1.916 0.485 0.579 0.857 0.667 CB 1.390 22 residues pruned to eliminate duplicates Z: 18 19.567 1.954 0.510 0.688 0.941 0.706 CB 1.438 18 residues pruned to eliminate duplicates Z: 18 20.186 1.993 0.367 0.699 1.000 0.882 CB 1.499 19 residues pruned to eliminate duplicates Z: 14 15.776 1.832 0.358 0.810 0.923 0.692 N 1.454 14 residues pruned to eliminate duplicates Z: 21 16.882 1.891 0.465 0.621 0.900 0.600 CB 1.350 21 residues pruned to eliminate duplicates Z: 19 18.760 1.944 0.514 0.744 0.889 0.778 CB 1.359 19 residues pruned to eliminate duplicates Z: 21 19.592 1.863 0.488 0.635 1.000 0.750 CB 1.392 20 residues pruned to eliminate duplicates Z: 15 17.835 1.756 0.482 0.836 1.000 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 18 27.357 2.115 0.683 0.626 1.000 0.706 CB 1.656 18 residues pruned to eliminate duplicates Z: 21 21.054 2.008 0.595 0.512 0.950 0.700 CB 1.528 21 residues pruned to eliminate duplicates Z: 22 20.000 1.982 0.535 0.577 0.905 0.571 CB 1.472 22 residues pruned to eliminate duplicates Z: 19 22.586 2.087 0.355 0.675 1.000 0.833 CB 1.602 19 residues pruned to eliminate duplicates Z: 13 20.901 2.181 0.698 0.528 0.917 0.750 CB 1.729 13 residues pruned to eliminate duplicates Z: 18 24.014 2.121 0.521 0.655 0.941 0.765 CB 1.661 18 residues pruned to eliminate duplicates Z: 17 24.286 2.162 0.654 0.627 0.938 0.875 N 1.606 17 residues pruned to eliminate duplicates Z: 18 20.929 2.128 0.426 0.645 0.941 0.765 CB 1.552 18 residues pruned to eliminate duplicates Z: 19 27.219 2.126 0.628 0.652 1.000 0.889 N 1.609 19 residues pruned to eliminate duplicates Z: 20 23.226 2.056 0.672 0.585 0.947 0.789 N 1.507 20 residues pruned to eliminate duplicates Z: 20 19.877 2.092 0.575 0.522 0.895 0.632 CB 1.514 20 residues pruned to eliminate duplicates Z: 17 23.127 2.154 0.555 0.652 0.938 0.875 CB 1.598 17 residues pruned to eliminate duplicates Z: 22 20.077 2.008 0.590 0.601 0.857 0.762 N 1.455 22 residues pruned to eliminate duplicates Z: 22 21.016 2.001 0.646 0.579 0.905 0.667 N 1.426 22 residues pruned to eliminate duplicates Z: 20 24.652 2.017 0.736 0.623 1.000 0.684 N 1.438 20 residues pruned to eliminate duplicates Z: 21 20.523 1.983 0.772 0.556 0.950 0.450 N 1.301 21 residues pruned to eliminate duplicates Z: 19 27.951 2.133 0.738 0.626 1.000 0.833 N 1.578 19 residues pruned to eliminate duplicates Z: 19 8.536 1.938 0.438 0.302 0.778 0.556 N 1.157 19 residues pruned to eliminate duplicates Z: 7 11.500 1.832 0.592 0.836 1.000 0.667 N 1.205 7 residues pruned to eliminate duplicates Z: 15 21.117 1.869 0.609 0.894 1.000 0.500 N 1.347 15 residues pruned to eliminate duplicates Z: 24 26.175 2.003 0.737 0.676 0.957 0.652 CB 1.395 24 residues pruned to eliminate duplicates Z: 24 24.932 2.009 0.730 0.667 0.913 0.652 CB 1.404 24 residues pruned to eliminate duplicates Z: 11 6.326 2.093 -0.011 0.487 0.800 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 12 7.968 2.013 0.227 0.466 0.818 0.545 CB 1.230 12 residues pruned to eliminate duplicates Z: 13 7.280 1.884 0.487 0.408 0.833 0.500 CB 0.991 8 residues pruned to eliminate duplicates Z: 7 3.643 1.600 0.519 0.439 0.833 0.833 CB 0.783 7 residues pruned to eliminate duplicates Z: 11 8.722 2.078 0.257 0.348 0.900 0.300 CB 1.383 12 residues pruned to eliminate duplicates Z: 12 6.156 1.809 0.241 0.681 0.909 0.455 CB 0.770 18 residues pruned to eliminate duplicates Z: 13 11.654 1.827 0.519 0.438 0.917 0.333 CB 1.410 11 residues pruned to eliminate duplicates Z: 12 8.380 1.819 0.122 0.765 0.818 0.455 CB 1.197 12 residues pruned to eliminate duplicates Z: 14 7.859 1.754 0.579 0.461 0.769 0.231 N 1.064 14 residues pruned to eliminate duplicates Z: 10 8.280 1.973 -0.110 0.724 1.000 0.444 N 1.284 10 residues pruned to eliminate duplicates Z: 11 7.316 1.765 0.447 0.567 0.800 0.300 N 1.061 11 residues pruned to eliminate duplicates Z: 14 11.455 1.804 0.404 0.478 0.923 0.308 N 1.390 14 residues pruned to eliminate duplicates Z: 18 9.694 1.720 0.389 0.501 0.882 0.471 CB 1.114 26 residues pruned to eliminate duplicates Z: 11 10.793 1.816 0.196 0.739 1.000 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 7.674 1.833 0.155 0.613 0.800 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 13 10.233 1.847 0.448 0.569 0.833 0.667 CB 1.240 20 residues pruned to eliminate duplicates Z: 16 11.301 1.716 0.665 0.765 0.733 0.467 CB 1.101 13 residues pruned to eliminate duplicates Z: 13 13.031 1.683 0.650 0.817 0.917 0.583 CB 1.122 13 residues pruned to eliminate duplicates Z: 7 4.786 1.824 0.350 0.278 0.833 0.167 N 1.225 Z: 6 7.018 1.834 0.755 0.428 1.000 0.600 CB 1.051 13 residues pruned to eliminate duplicates Z: 11 13.860 1.930 0.757 0.620 1.000 0.900 CB 1.155 9 residues pruned to eliminate duplicates Z: 12 12.193 1.842 0.564 0.627 1.000 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 12 9.956 1.939 0.511 0.410 0.818 0.727 CB 1.376 12 residues pruned to eliminate duplicates Z: 15 8.684 1.737 0.495 0.407 0.857 0.500 CB 1.150 15 residues pruned to eliminate duplicates Z: 10 8.325 1.717 0.636 0.610 0.667 0.333 N 1.335 10 residues pruned to eliminate duplicates Z: 16 11.107 1.782 0.588 0.525 0.800 0.533 CB 1.236 25 residues pruned to eliminate duplicates Z: 14 13.658 1.735 0.595 0.820 0.923 0.538 CB 1.123 11 residues pruned to eliminate duplicates Z: 13 11.820 1.753 0.452 0.746 0.833 0.500 CB 1.292 13 residues pruned to eliminate duplicates Z: 21 11.012 1.820 0.322 0.568 0.950 0.600 CB 1.009 21 residues pruned to eliminate duplicates Z: 19 15.723 1.869 0.404 0.584 0.944 0.611 N 1.379 19 residues pruned to eliminate duplicates Z: 13 13.028 1.806 0.391 0.811 0.917 0.750 CB 1.246 13 residues pruned to eliminate duplicates Z: 18 12.422 1.920 0.530 0.599 0.824 0.647 CB 1.134 18 residues pruned to eliminate duplicates Z: 7 5.668 1.729 0.445 0.548 0.833 0.333 N 1.060 7 residues pruned to eliminate duplicates Z: 15 12.230 1.720 0.502 0.780 0.929 0.714 CB 1.065 22 residues pruned to eliminate duplicates Z: 7 5.791 1.950 -0.024 0.380 1.000 0.333 CB 1.412 7 residues pruned to eliminate duplicates Z: 21 13.920 1.879 0.411 0.542 0.950 0.500 CB 1.186 21 residues pruned to eliminate duplicates Z: 17 22.854 2.042 0.397 0.733 1.000 0.875 CB 1.625 17 residues pruned to eliminate duplicates Z: 13 17.761 2.000 0.511 0.636 0.917 0.500 N 1.629 13 residues pruned to eliminate duplicates Z: 14 19.832 1.904 0.653 0.814 1.000 0.462 CB 1.331 14 residues pruned to eliminate duplicates Z: 18 13.254 1.935 0.297 0.601 0.824 0.412 CB 1.413 18 residues pruned to eliminate duplicates Z: 8 10.324 2.117 0.735 0.599 0.714 0.429 CB 1.354 8 residues pruned to eliminate duplicates Z: 15 17.526 1.977 0.640 0.664 0.857 0.571 N 1.448 15 residues pruned to eliminate duplicates Z: 18 15.978 1.895 0.527 0.563 0.882 0.353 N 1.429 18 residues pruned to eliminate duplicates Z: 18 23.687 2.035 0.610 0.695 0.941 0.706 CB 1.558 18 residues pruned to eliminate duplicates Z: 17 24.377 2.026 0.661 0.665 1.000 0.688 CB 1.555 17 residues pruned to eliminate duplicates Z: 11 23.010 2.043 0.775 0.826 1.000 0.500 CB 1.514 11 residues pruned to eliminate duplicates Z: 16 25.403 2.079 0.595 0.690 1.000 0.600 CB 1.661 16 residues pruned to eliminate duplicates Z: 17 21.142 1.955 0.491 0.666 1.000 0.562 CB 1.555 16 residues pruned to eliminate duplicates Z: 15 17.866 1.956 0.629 0.650 0.929 0.571 CB 1.404 15 residues pruned to eliminate duplicates Z: 16 7.773 1.956 0.050 0.390 0.800 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 12 7.346 2.028 0.219 0.447 0.818 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 13 7.304 2.026 0.034 0.483 0.833 0.667 CB 1.229 13 residues pruned to eliminate duplicates Z: 33 20.164 1.987 0.317 0.490 0.938 0.656 CB 1.467 41 residues pruned to eliminate duplicates Z: 6 6.032 1.925 0.091 0.615 0.800 0.800 CB 1.440 6 residues pruned to eliminate duplicates Z: 13 9.350 1.962 0.414 0.429 0.833 0.583 CB 1.256 13 residues pruned to eliminate duplicates Z: 13 8.975 1.927 0.592 0.268 1.000 0.583 CB 1.100 13 residues pruned to eliminate duplicates Z: 15 7.558 1.798 0.508 0.252 0.929 0.500 CB 1.066 12 residues pruned to eliminate duplicates Z: 7 5.346 1.683 -0.088 0.551 1.000 0.833 CA 1.354 7 residues pruned to eliminate duplicates Z: 26 12.614 1.864 0.444 0.381 0.960 0.400 CB 1.109 24 residues pruned to eliminate duplicates Z: 6 3.595 1.781 0.533 0.531 0.600 0.200 N 0.952 6 residues pruned to eliminate duplicates Z: 34 13.132 1.826 0.309 0.428 0.848 0.455 CB 1.215 34 residues pruned to eliminate duplicates Z: 23 11.109 1.890 0.630 0.334 0.727 0.409 CB 1.268 23 residues pruned to eliminate duplicates Z: 47 24.920 1.950 0.527 0.462 0.913 0.543 CB 1.405 48 residues pruned to eliminate duplicates Z: 13 7.566 1.904 0.680 0.469 0.750 0.417 CB 0.940 13 residues pruned to eliminate duplicates Z: 11 6.187 1.732 0.698 0.356 0.700 0.400 N 1.110 11 residues pruned to eliminate duplicates Z: 25 14.007 1.869 0.584 0.371 0.875 0.458 CB 1.267 25 residues pruned to eliminate duplicates Z: 24 13.459 1.966 0.352 0.415 0.870 0.565 CB 1.327 24 residues pruned to eliminate duplicates Z: 13 6.800 1.858 0.551 0.291 0.833 0.417 CB 1.033 13 residues pruned to eliminate duplicates Z: 16 12.997 1.907 0.695 0.548 0.867 0.667 CB 1.143 16 residues pruned to eliminate duplicates Z: 11 20.329 1.916 0.769 0.807 1.000 0.600 CB 1.451 11 residues pruned to eliminate duplicates Z: 13 13.161 1.846 0.686 0.817 0.833 0.667 CB 1.112 13 residues pruned to eliminate duplicates Z: 14 8.424 1.917 0.585 0.462 0.692 0.462 CB 1.155 14 residues pruned to eliminate duplicates Z: 10 5.914 1.843 0.442 0.580 0.556 0.333 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 6.267 1.826 0.189 0.449 0.857 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 18 7.902 1.767 0.240 0.406 0.765 0.412 N 1.262 Z: 10 8.708 1.498 0.189 0.861 1.000 0.778 N 1.198 10 residues pruned to eliminate duplicates Z: 13 6.942 1.673 0.299 0.514 0.667 0.667 CB 1.365 31 residues pruned to eliminate duplicates Z: 11 10.513 1.743 0.308 0.724 0.900 0.400 N 1.324 Z: 16 13.253 1.571 0.250 0.833 1.000 0.733 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 14.006 1.679 0.430 0.837 1.000 0.833 CB 1.259 14 residues pruned to eliminate duplicates Z: 8 7.189 1.701 0.233 0.724 1.000 0.857 CB 1.058 8 residues pruned to eliminate duplicates Z: 12 9.498 1.667 0.398 0.790 0.818 0.818 N 1.165 12 residues pruned to eliminate duplicates Z: 9 5.891 1.896 0.047 0.494 0.750 0.625 CB 1.407 9 residues pruned to eliminate duplicates Z: 12 6.887 1.848 0.222 0.538 0.727 0.545 N 1.218 6 residues pruned to eliminate duplicates Z: 9 7.017 1.690 0.416 0.665 0.875 0.625 N 1.017 9 residues pruned to eliminate duplicates Z: 19 10.087 1.747 0.679 0.279 0.778 0.444 N 1.338 40 residues pruned to eliminate duplicates Z: 15 8.004 1.845 0.337 0.353 0.857 0.357 N 1.186 15 residues pruned to eliminate duplicates Z: 22 10.088 1.764 0.491 0.391 0.714 0.429 CB 1.316 22 residues pruned to eliminate duplicates Z: 17 10.736 1.773 0.604 0.377 0.875 0.375 CB 1.230 18 residues pruned to eliminate duplicates Z: 6 5.894 1.785 0.489 0.358 1.000 0.400 CA 1.156 6 residues pruned to eliminate duplicates Z: 14 14.330 1.758 0.354 0.887 1.000 0.846 CB 1.204 14 residues pruned to eliminate duplicates Z: 13 15.603 1.944 0.441 0.777 1.000 0.917 CB 1.259 13 residues pruned to eliminate duplicates Z: 12 14.787 2.008 0.266 0.895 1.000 0.818 CB 1.257 12 residues pruned to eliminate duplicates Z: 18 15.835 1.963 0.499 0.674 0.882 0.706 CB 1.259 18 residues pruned to eliminate duplicates Z: 12 16.059 2.076 0.417 0.754 0.909 0.636 CB 1.444 12 residues pruned to eliminate duplicates Z: 21 16.473 1.934 0.555 0.563 1.000 0.600 CB 1.152 21 residues pruned to eliminate duplicates Z: 11 16.340 2.087 0.379 0.887 1.000 0.800 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 12.152 1.879 0.348 0.758 0.923 0.769 CB 1.146 14 residues pruned to eliminate duplicates Z: 21 13.978 1.945 0.174 0.542 0.900 0.550 CB 1.459 21 residues pruned to eliminate duplicates Z: 18 14.151 2.005 0.314 0.595 0.882 0.529 CB 1.349 18 residues pruned to eliminate duplicates Z: 19 10.331 2.020 0.075 0.443 0.889 0.500 CB 1.338 19 residues pruned to eliminate duplicates Z: 20 14.349 2.003 0.193 0.533 0.947 0.474 CB 1.407 20 residues pruned to eliminate duplicates Z: 18 12.680 2.015 0.128 0.555 0.882 0.588 CB 1.454 18 residues pruned to eliminate duplicates Z: 24 14.678 1.867 0.397 0.513 0.870 0.478 CB 1.333 24 residues pruned to eliminate duplicates Z: 9 5.089 1.766 0.227 0.451 0.750 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 9 6.002 1.791 0.433 0.373 0.875 0.625 CB 1.082 9 residues pruned to eliminate duplicates Z: 9 6.765 1.810 0.403 0.342 0.875 0.500 CB 1.278 9 residues pruned to eliminate duplicates Z: 10 5.629 1.720 0.346 0.350 1.000 0.556 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 8.394 1.847 0.296 0.482 1.000 0.714 CB 1.351 8 residues pruned to eliminate duplicates Z: 12 6.852 1.941 0.618 0.253 0.727 0.091 N 1.200 6 residues pruned to eliminate duplicates Z: 16 9.442 1.592 0.667 0.629 0.933 0.600 CB 0.871 14 residues pruned to eliminate duplicates Z: 6 6.209 1.677 0.909 0.597 0.800 0.400 CB 0.988 6 residues pruned to eliminate duplicates Z: 11 6.881 1.746 0.452 0.282 0.900 0.500 CB 1.220 12 residues pruned to eliminate duplicates Z: 6 7.628 2.063 0.692 0.367 0.800 0.600 CB 1.410 8 residues pruned to eliminate duplicates Z: 15 10.727 1.905 0.231 0.719 0.857 0.643 CB 1.170 15 residues pruned to eliminate duplicates Z: 19 12.378 2.013 0.364 0.518 0.833 0.500 CB 1.253 28 residues pruned to eliminate duplicates Z: 12 8.084 1.661 0.339 0.651 0.909 0.727 N 1.048 12 residues pruned to eliminate duplicates Z: 14 7.102 1.822 0.219 0.552 0.692 0.538 CB 1.218 14 residues pruned to eliminate duplicates Z: 22 15.078 1.911 0.371 0.502 0.952 0.429 CB 1.316 22 residues pruned to eliminate duplicates Z: 19 10.721 1.954 0.305 0.526 0.833 0.444 CB 1.159 19 residues pruned to eliminate duplicates Z: 22 12.857 1.933 0.307 0.510 0.905 0.333 CB 1.215 22 residues pruned to eliminate duplicates Z: 22 9.021 1.868 0.080 0.500 0.857 0.286 CB 1.138 22 residues pruned to eliminate duplicates Z: 24 14.167 1.885 0.315 0.409 0.870 0.435 CB 1.507 22 residues pruned to eliminate duplicates Z: 6 2.742 1.383 0.106 0.412 0.800 0.200 N 1.098 6 residues pruned to eliminate duplicates Z: 9 12.465 2.090 0.419 0.891 1.000 0.750 CB 1.069 9 residues pruned to eliminate duplicates Z: 9 7.481 1.920 0.566 0.665 0.750 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 21 12.093 1.737 0.498 0.441 0.850 0.600 CB 1.300 24 residues pruned to eliminate duplicates Z: 13 13.749 1.898 0.427 0.747 1.000 0.917 CB 1.175 13 residues pruned to eliminate duplicates Z: 12 12.532 1.991 0.429 0.722 0.909 0.727 CB 1.195 12 residues pruned to eliminate duplicates Z: 8 8.819 1.912 0.711 0.596 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 11 11.617 1.843 0.620 0.636 0.900 0.500 CB 1.203 11 residues pruned to eliminate duplicates Z: 20 12.506 1.690 0.541 0.580 0.895 0.526 CB 1.141 20 residues pruned to eliminate duplicates Z: 19 8.767 1.725 0.219 0.540 0.778 0.500 CB 1.215 19 residues pruned to eliminate duplicates Z: 11 11.926 1.913 0.377 0.788 0.900 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 28 14.664 1.831 0.665 0.504 0.852 0.593 CB 1.082 28 residues pruned to eliminate duplicates Z: 12 10.194 1.924 0.656 0.633 0.818 0.545 N 1.041 12 residues pruned to eliminate duplicates Z: 18 15.665 1.885 0.594 0.693 0.941 0.529 N 1.126 18 residues pruned to eliminate duplicates Z: 24 9.778 1.729 0.447 0.429 0.826 0.391 CB 1.061 24 residues pruned to eliminate duplicates Z: 20 15.693 1.887 0.505 0.591 0.947 0.579 CB 1.227 20 residues pruned to eliminate duplicates Z: 10 5.825 1.697 0.634 0.573 0.778 0.444 CB 0.839 10 residues pruned to eliminate duplicates Z: 9 9.673 1.796 0.597 0.558 0.875 0.625 CB 1.288 9 residues pruned to eliminate duplicates Z: 7 7.614 1.846 0.537 0.642 0.833 0.667 CB 1.151 7 residues pruned to eliminate duplicates Z: 9 8.271 1.813 0.769 0.545 0.875 0.500 CB 0.997 9 residues pruned to eliminate duplicates Z: 23 17.089 1.885 0.677 0.583 0.864 0.636 N 1.232 23 residues pruned to eliminate duplicates Z: 31 16.343 1.865 0.534 0.436 0.900 0.600 CB 1.238 28 residues pruned to eliminate duplicates Z: 8 8.587 1.709 0.708 0.618 0.857 0.714 CB 1.161 12 residues pruned to eliminate duplicates Z: 8 5.762 1.438 0.753 0.574 0.857 0.714 N 0.939 8 residues pruned to eliminate duplicates Z: 18 14.463 1.808 0.855 0.507 0.882 0.588 CB 1.177 18 residues pruned to eliminate duplicates Z: 7 9.008 1.803 0.582 0.628 0.833 0.667 N 1.371 7 residues pruned to eliminate duplicates Z: 10 6.660 1.692 0.605 0.482 0.889 0.444 CB 0.936 10 residues pruned to eliminate duplicates Z: 9 7.050 1.688 0.578 0.500 0.875 0.375 CB 1.069 9 residues pruned to eliminate duplicates Z: 8 2.419 1.590 0.389 0.249 0.857 0.286 CB 0.645 Z: 8 7.198 1.905 0.566 0.657 0.857 0.429 CB 0.920 19 residues pruned to eliminate duplicates Z: 13 12.291 1.805 0.400 0.811 1.000 0.750 CB 1.071 13 residues pruned to eliminate duplicates Z: 10 6.893 1.851 0.501 0.575 0.778 0.333 CB 0.989 10 residues pruned to eliminate duplicates Z: 12 5.108 1.771 0.273 0.283 0.818 0.455 N 1.066 12 residues pruned to eliminate duplicates Z: 11 8.025 1.948 0.471 0.626 0.700 0.300 CB 1.124 11 residues pruned to eliminate duplicates Z: 13 7.875 1.866 0.656 0.581 0.750 0.417 CB 0.907 13 residues pruned to eliminate duplicates Z: 14 5.149 1.793 0.441 0.556 0.615 0.308 CB 0.850 14 residues pruned to eliminate duplicates Z: 14 12.291 1.812 0.912 0.361 0.923 0.462 N 1.238 14 residues pruned to eliminate duplicates Z: 19 9.399 1.762 0.561 0.357 0.778 0.278 CB 1.209 19 residues pruned to eliminate duplicates Z: 20 11.263 1.739 0.520 0.388 0.895 0.474 CB 1.230 20 residues pruned to eliminate duplicates Z: 20 11.519 1.782 0.592 0.412 0.842 0.421 CB 1.213 20 residues pruned to eliminate duplicates Z: 16 14.207 1.847 0.781 0.485 0.867 0.600 CB 1.306 17 residues pruned to eliminate duplicates Z: 6 6.542 1.628 0.519 0.385 1.000 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 19 13.950 1.881 0.593 0.442 1.000 0.611 CB 1.164 19 residues pruned to eliminate duplicates Z: 13 13.065 1.829 0.675 0.465 1.000 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 12 13.094 1.884 0.638 0.487 1.000 0.636 CB 1.297 11 residues pruned to eliminate duplicates Z: 11 6.359 1.846 -0.010 0.784 0.900 0.700 CB 0.952 Z: 11 11.890 1.875 0.729 0.778 0.900 0.600 CB 1.008 11 residues pruned to eliminate duplicates Z: 11 10.254 1.760 0.673 0.762 0.900 0.400 CB 0.970 11 residues pruned to eliminate duplicates Z: 11 12.912 1.920 0.522 0.779 0.900 0.700 CB 1.214 11 residues pruned to eliminate duplicates Z: 10 9.045 1.870 0.148 0.765 1.000 0.667 CB 1.110 10 residues pruned to eliminate duplicates Z: 13 7.102 1.826 0.368 0.562 0.750 0.417 CB 1.030 13 residues pruned to eliminate duplicates Z: 15 9.352 1.868 0.366 0.607 0.786 0.357 CB 1.127 12 residues pruned to eliminate duplicates Z: 13 8.539 1.794 0.236 0.781 1.000 0.583 CB 0.867 13 residues pruned to eliminate duplicates Z: 15 7.823 1.810 0.537 0.563 0.714 0.643 CB 0.990 14 residues pruned to eliminate duplicates Z: 13 9.933 1.834 0.421 0.634 0.833 0.583 CB 1.165 13 residues pruned to eliminate duplicates Z: 11 11.618 1.888 0.502 0.658 1.000 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 6 4.656 1.533 0.426 0.449 1.000 0.600 CB 1.004 4 residues pruned to eliminate duplicates Z: 16 10.964 1.845 0.146 0.835 0.933 0.800 CB 1.074 16 residues pruned to eliminate duplicates Z: 13 9.947 1.944 0.344 0.849 0.917 0.917 CB 0.889 13 residues pruned to eliminate duplicates Z: 14 15.029 1.916 0.412 0.699 0.923 0.692 CB 1.392 13 residues pruned to eliminate duplicates Z: 16 15.147 1.829 0.333 0.873 1.000 0.867 CB 1.169 16 residues pruned to eliminate duplicates Z: 14 15.901 1.883 0.373 0.793 0.923 0.846 CB 1.429 14 residues pruned to eliminate duplicates Z: 15 14.129 1.880 0.373 0.818 0.857 0.571 CB 1.295 15 residues pruned to eliminate duplicates Z: 14 20.556 1.977 0.759 0.918 0.923 0.692 CB 1.252 14 residues pruned to eliminate duplicates Z: 14 13.802 1.797 0.623 0.623 0.846 0.615 CB 1.382 14 residues pruned to eliminate duplicates Z: 17 11.946 1.866 0.330 0.806 0.875 0.688 CB 1.053 17 residues pruned to eliminate duplicates Z: 17 6.905 1.710 0.372 0.586 0.688 0.500 CB 0.985 17 residues pruned to eliminate duplicates Z: 14 13.497 1.851 0.674 0.786 0.923 0.538 CB 1.018 14 residues pruned to eliminate duplicates Z: 14 13.129 1.875 0.527 0.725 1.000 0.692 CB 1.038 14 residues pruned to eliminate duplicates Z: 16 10.999 1.801 0.337 0.797 0.933 0.467 CB 0.974 16 residues pruned to eliminate duplicates Z: 23 13.310 1.790 0.617 0.688 0.818 0.500 CB 1.009 23 residues pruned to eliminate duplicates Z: 15 9.227 1.665 0.272 0.671 0.857 0.500 CB 1.161 15 residues pruned to eliminate duplicates Z: 18 11.557 1.788 0.542 0.655 0.824 0.529 CB 1.069 18 residues pruned to eliminate duplicates Z: 16 12.104 1.745 0.683 0.548 0.933 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 22 11.312 1.595 0.809 0.437 0.857 0.333 N 1.065 22 residues pruned to eliminate duplicates Z: 9 11.308 1.594 0.809 0.798 1.000 0.625 CB 1.068 Z: 10 9.960 1.518 0.873 0.803 1.000 0.667 CB 0.896 10 residues pruned to eliminate duplicates Z: 7 5.338 1.521 1.264 0.385 0.833 0.167 N 0.858 7 residues pruned to eliminate duplicates Z: 14 6.128 1.653 0.323 0.436 0.769 0.231 CB 1.080 Z: 6 6.470 1.802 0.315 0.861 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 10 10.086 2.087 0.270 0.404 1.000 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 9 8.368 1.981 0.399 0.607 1.000 0.750 CB 0.965 9 residues pruned to eliminate duplicates Z: 12 10.690 2.003 0.519 0.419 0.909 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 7 6.174 1.733 0.597 0.383 0.833 0.667 CB 1.237 7 residues pruned to eliminate duplicates Z: 12 9.586 2.032 0.382 0.469 0.909 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 7 5.398 1.471 0.545 0.379 1.000 0.500 CB 1.103 8 residues pruned to eliminate duplicates Z: 17 15.107 1.655 0.799 0.834 0.812 0.750 CB 1.171 20 residues pruned to eliminate duplicates Z: 13 10.786 1.513 0.711 0.766 0.833 0.667 O 1.140 13 residues pruned to eliminate duplicates Z: 16 5.976 1.506 0.190 0.506 0.800 0.333 N 1.070 16 residues pruned to eliminate duplicates Z: 8 8.923 1.793 0.536 0.598 0.857 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 8 4.683 1.590 0.353 0.659 0.714 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 7 4.504 1.738 0.427 0.450 0.833 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 6.017 1.806 0.131 0.590 1.000 0.600 N 1.209 6 residues pruned to eliminate duplicates Z: 11 7.966 1.616 0.549 0.682 0.800 0.400 CB 1.065 11 residues pruned to eliminate duplicates Z: 23 10.515 1.590 0.795 0.519 0.818 0.545 CB 0.942 15 residues pruned to eliminate duplicates Z: 16 12.981 1.669 0.417 0.787 1.000 0.800 N 1.102 16 residues pruned to eliminate duplicates Z: 14 11.637 1.741 0.562 0.752 0.769 0.692 N 1.232 22 residues pruned to eliminate duplicates Z: 15 14.465 1.704 0.531 0.847 0.929 0.714 N 1.184 16 residues pruned to eliminate duplicates Z: 12 12.037 1.785 0.462 0.799 1.000 0.636 N 1.070 12 residues pruned to eliminate duplicates Z: 7 5.405 1.648 0.644 0.532 0.667 0.333 N 1.184 7 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 23 B: 7 C: 8 D: 9 E: 7 F: 20 G: 18 H: 23 I: 11 J: 17 K: 19 L: 48 M: 31 N: 29 O: 21 P: 17 Q: 27 R: 9 S: 8 T: 17 CC for partial structure against native data = 25.09 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.592, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.692, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.780, Connect. = 0.724 for dens.mod. cycle 3 = 0.300, Contrast = 0.789, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.797, Connect. = 0.734 for dens.mod. cycle 5 = 0.300, Contrast = 0.798, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.797, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.796, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.794, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2910 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.083 2.026 0.145 0.875 1.000 0.750 CB 1.228 B: 22 16.240 1.967 0.548 0.649 0.857 0.571 CB 1.182 C: 11 6.703 1.916 0.244 0.419 0.800 0.400 CB 1.209 D: 6 10.981 1.893 0.790 0.620 1.000 0.800 N 1.294 E: 14 19.406 1.964 0.525 0.924 0.846 0.769 CB 1.491 F: 15 7.470 1.773 0.504 0.355 0.714 0.500 N 1.226 G: 12 8.408 1.894 0.386 0.368 0.909 0.455 CB 1.224 11 residues pruned to eliminate duplicates H: 13 15.764 1.950 0.709 0.920 1.000 0.750 CB 0.962 I: 6 9.701 1.920 0.898 0.741 1.000 0.800 CB 0.959 J: 9 4.513 1.413 0.227 0.643 0.750 0.375 O 1.073 K: 16 17.906 1.922 0.325 0.884 1.000 0.667 CB 1.312 16 residues pruned to eliminate duplicates L: 15 23.105 1.961 0.624 0.906 1.000 0.786 CB 1.378 21 residues pruned to eliminate duplicates M: 8 6.012 1.765 0.777 0.355 0.714 0.429 CB 1.186 N: 12 10.074 1.589 0.819 0.529 0.909 0.455 N 1.123 O: 13 23.073 1.940 0.623 0.861 1.000 0.917 CB 1.554 P: 12 17.791 1.979 0.301 0.855 1.000 0.909 O 1.538 12 residues pruned to eliminate duplicates Q: 15 17.281 2.096 0.475 0.503 0.929 0.929 CB 1.604 16 residues pruned to eliminate duplicates R: 14 11.184 1.847 0.261 0.475 1.000 0.615 CB 1.366 9 residues pruned to eliminate duplicates S: 11 19.703 1.946 0.725 0.794 1.000 0.900 CB 1.435 T: 6 5.271 1.703 0.690 0.529 0.800 0.800 CB 0.995 U: 17 16.688 1.782 0.621 0.723 1.000 0.812 CB 1.181 12 residues pruned to eliminate duplicates V: 8 2.942 1.646 -0.049 0.326 0.857 0.429 CB 1.004 W: 7 5.714 2.014 0.072 0.430 0.833 0.500 CB 1.394 X: 22 9.028 1.734 0.358 0.409 0.810 0.429 CB 1.138 12 residues pruned to eliminate duplicates Y: 12 6.539 1.912 0.158 0.430 0.909 0.545 CB 1.053 10 residues pruned to eliminate duplicates Z: 8 12.327 2.034 0.631 0.848 1.000 1.000 CB 1.042 9 residues pruned to eliminate duplicates Z: 14 15.786 1.860 0.269 0.877 1.000 0.846 CB 1.346 Z: 11 9.246 1.715 0.442 0.812 0.900 0.900 CB 1.001 Z: 13 11.505 1.627 0.333 0.865 1.000 1.000 CB 1.122 11 residues pruned to eliminate duplicates Z: 9 7.603 1.711 0.437 0.703 0.875 0.750 CB 1.038 Z: 7 5.117 1.719 -0.059 0.839 1.000 0.833 CB 0.964 Z: 9 11.257 1.919 0.358 0.849 0.875 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 8 5.843 1.805 0.627 0.560 0.714 0.714 CB 0.993 8 residues pruned to eliminate duplicates Z: 14 19.912 1.863 0.678 0.919 1.000 0.923 CB 1.245 13 residues pruned to eliminate duplicates Z: 10 12.788 1.771 0.569 0.777 0.889 0.556 CB 1.352 Z: 23 15.728 1.924 0.218 0.648 0.955 0.682 CB 1.305 16 residues pruned to eliminate duplicates Z: 11 11.265 1.821 0.299 0.906 1.000 0.900 CB 1.071 Z: 7 7.230 1.974 0.355 0.833 0.833 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 14 8.528 1.850 0.329 0.407 0.846 0.538 CB 1.254 Z: 8 11.895 2.049 0.402 0.829 1.000 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 15 12.400 1.670 0.760 0.591 0.857 0.500 CB 1.205 15 residues pruned to eliminate duplicates Z: 10 10.570 1.936 0.444 0.622 0.889 0.667 CB 1.264 Z: 6 5.489 1.822 0.265 0.806 1.000 0.800 CB 0.815 Z: 8 7.019 1.940 0.368 0.609 0.857 0.714 CB 1.052 5 residues pruned to eliminate duplicates Z: 13 17.157 2.023 0.275 0.932 1.000 1.000 CB 1.341 14 residues pruned to eliminate duplicates Z: 7 4.170 1.944 0.126 0.886 1.000 1.000 CB 0.561 5 residues pruned to eliminate duplicates Z: 7 10.715 1.956 0.692 0.880 1.000 1.000 CB 0.957 Z: 10 5.851 1.691 0.083 0.335 1.000 0.667 CB 1.276 10 residues pruned to eliminate duplicates Z: 15 14.760 1.838 0.446 0.920 1.000 0.857 CB 1.045 15 residues pruned to eliminate duplicates Z: 7 9.893 1.926 0.394 0.834 0.833 0.833 CB 1.353 6 residues pruned to eliminate duplicates Z: 16 19.838 1.866 0.527 0.876 1.000 0.867 CB 1.307 16 residues pruned to eliminate duplicates Z: 15 15.806 1.832 0.283 0.875 0.929 0.857 CB 1.407 15 residues pruned to eliminate duplicates Z: 6 11.165 1.849 0.586 0.727 1.000 0.800 CB 1.388 Z: 6 5.215 1.830 0.143 0.466 0.800 0.600 CB 1.442 Z: 7 7.919 1.744 0.448 0.578 0.833 0.667 N 1.425 Z: 6 6.779 1.724 0.462 0.678 0.800 0.600 CB 1.276 Z: 13 12.044 1.616 0.611 0.828 1.000 0.750 CB 1.006 13 residues pruned to eliminate duplicates Z: 12 9.587 1.749 0.719 0.596 0.818 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 13 17.145 1.893 0.420 0.840 1.000 0.750 CB 1.374 13 residues pruned to eliminate duplicates Z: 13 11.210 1.654 0.495 0.849 1.000 0.833 CB 0.970 13 residues pruned to eliminate duplicates Z: 9 3.578 1.783 0.166 0.367 0.625 0.500 CB 1.123 9 residues pruned to eliminate duplicates Z: 10 8.722 1.845 0.125 0.745 0.889 0.222 CB 1.266 8 residues pruned to eliminate duplicates Z: 15 24.731 1.957 0.698 0.899 1.000 0.929 CB 1.422 14 residues pruned to eliminate duplicates Z: 6 5.084 1.559 1.146 0.811 1.000 0.800 CB 0.518 Z: 9 10.543 1.843 0.775 0.500 0.875 0.625 N 1.302 Z: 10 6.966 1.905 0.343 0.883 1.000 1.000 CB 0.656 Z: 9 14.047 1.909 0.571 0.814 0.875 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 12 9.451 1.741 0.717 0.846 0.909 0.636 CB 0.779 10 residues pruned to eliminate duplicates Z: 9 6.340 1.600 0.807 0.798 0.750 0.750 CB 0.796 6 residues pruned to eliminate duplicates Z: 6 2.668 1.496 0.251 0.451 0.600 0.400 N 1.118 Z: 23 10.139 1.845 0.517 0.408 0.864 0.500 CB 0.985 4 residues pruned to eliminate duplicates Z: 10 9.984 1.845 0.688 0.836 1.000 0.778 CB 0.800 10 residues pruned to eliminate duplicates Z: 12 10.161 1.806 0.580 0.797 0.818 0.545 CB 1.011 12 residues pruned to eliminate duplicates Z: 19 15.808 1.937 0.227 0.693 0.944 0.722 CB 1.392 22 residues pruned to eliminate duplicates Z: 14 21.030 1.990 0.777 0.920 0.846 0.769 CB 1.373 14 residues pruned to eliminate duplicates Z: 11 10.708 1.828 0.457 0.786 0.900 0.800 CB 1.098 Z: 7 5.578 1.549 0.751 0.729 0.833 0.500 CB 0.819 Z: 11 7.720 1.649 0.594 0.886 1.000 0.700 CB 0.671 11 residues pruned to eliminate duplicates Z: 10 5.450 1.913 0.174 0.676 0.778 0.778 CB 0.885 10 residues pruned to eliminate duplicates Z: 14 11.874 1.890 0.116 0.766 1.000 0.692 CB 1.233 14 residues pruned to eliminate duplicates Z: 12 7.006 1.811 0.405 0.382 0.909 0.545 CB 1.035 12 residues pruned to eliminate duplicates Z: 14 16.039 1.939 0.319 0.923 1.000 1.000 CB 1.222 14 residues pruned to eliminate duplicates Z: 12 3.488 1.445 0.307 0.394 0.636 0.364 CB 0.979 Z: 16 14.211 1.777 0.237 0.893 1.000 0.933 CB 1.198 16 residues pruned to eliminate duplicates Z: 16 11.878 2.053 0.283 0.471 0.867 0.733 CB 1.384 16 residues pruned to eliminate duplicates Z: 6 2.469 1.517 0.448 0.832 1.000 1.000 CB 0.377 Z: 6 2.374 1.752 -0.225 0.766 0.800 0.400 CB 0.772 Z: 9 5.809 1.614 0.278 0.609 0.875 0.625 CB 1.026 16 residues pruned to eliminate duplicates Z: 7 12.165 2.011 0.413 0.839 0.833 0.500 CB 1.566 7 residues pruned to eliminate duplicates Z: 14 10.735 1.858 0.181 0.735 0.769 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 11 8.636 1.870 0.484 0.802 0.800 0.700 CB 0.945 11 residues pruned to eliminate duplicates Z: 14 14.271 1.775 0.569 0.818 0.923 0.615 CB 1.168 14 residues pruned to eliminate duplicates Z: 15 7.629 1.783 0.338 0.510 0.857 0.571 CB 0.987 15 residues pruned to eliminate duplicates Z: 13 25.000 2.007 0.726 0.841 1.000 0.667 CB 1.554 18 residues pruned to eliminate duplicates Z: 17 15.753 1.742 0.533 0.832 1.000 0.750 CB 1.107 17 residues pruned to eliminate duplicates Z: 7 3.194 1.526 0.851 0.410 0.667 0.500 N 0.761 Z: 10 2.465 1.721 0.451 0.237 0.667 0.444 CB 0.669 Z: 14 7.187 1.788 0.088 0.782 0.846 0.615 CB 0.945 14 residues pruned to eliminate duplicates Z: 8 3.128 1.708 0.334 0.326 0.714 0.429 CB 0.879 Z: 6 4.404 1.719 0.738 0.391 0.800 0.600 N 0.924 6 0.725 1.461 0.269 0.543 0.800 0.400 CB 0.210 ? Z: 7 6.006 1.722 -0.064 0.880 1.000 0.667 CB 1.102 7 residues pruned to eliminate duplicates 7 0.792 1.662 0.943 0.733 0.500 0.333 CB 0.162 ? Z: 11 6.639 1.839 0.146 0.865 1.000 0.900 CB 0.730 10 residues pruned to eliminate duplicates Z: 15 6.187 1.830 0.146 0.395 0.857 0.357 CB 1.027 Z: 6 3.278 1.459 0.404 0.627 0.800 0.800 CB 0.794 Z: 14 13.936 1.700 0.693 0.844 0.923 0.692 CB 1.083 Z: 16 19.643 1.860 0.440 0.925 1.000 0.933 CB 1.329 23 residues pruned to eliminate duplicates Z: 9 7.198 1.819 0.621 0.419 0.875 0.500 N 1.073 9 residues pruned to eliminate duplicates Z: 10 3.830 1.797 0.693 0.377 0.667 0.556 CB 0.718 10 residues pruned to eliminate duplicates 6 1.092 1.101 0.524 0.289 0.600 0.400 N 0.615 ? Z: 8 6.870 1.562 0.379 0.824 1.000 0.714 CB 0.911 Z: 6 2.711 1.331 0.256 0.353 0.800 0.600 N 1.063 Z: 13 4.011 1.735 0.214 0.539 0.667 0.583 CB 0.794 13 residues pruned to eliminate duplicates Z: 12 9.534 1.874 0.264 0.824 0.818 0.636 CB 1.120 12 residues pruned to eliminate duplicates Z: 6 5.903 1.434 0.450 0.615 1.000 0.600 CB 1.138 Z: 12 5.075 1.762 0.142 0.838 1.000 0.818 CB 0.568 12 residues pruned to eliminate duplicates Z: 6 4.458 1.580 -0.052 0.652 1.000 0.800 CB 1.156 Z: 8 7.987 1.802 0.446 0.478 0.857 0.571 CB 1.381 7 residues pruned to eliminate duplicates Z: 18 12.608 1.944 0.182 0.673 0.882 0.765 CB 1.286 18 residues pruned to eliminate duplicates Z: 11 10.381 1.863 0.093 0.884 1.000 1.000 CB 1.165 11 residues pruned to eliminate duplicates Z: 13 4.745 1.556 0.298 0.273 0.750 0.250 N 1.170 Z: 8 3.760 1.489 0.580 0.244 0.714 0.429 N 1.137 Z: 15 5.968 1.718 0.357 0.504 0.857 0.571 CB 0.795 10 residues pruned to eliminate duplicates Z: 8 3.088 1.559 0.545 0.284 0.714 0.429 N 0.865 Z: 7 5.416 1.933 0.267 0.523 0.833 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 16 16.850 1.835 0.534 0.773 0.933 0.600 CB 1.301 16 residues pruned to eliminate duplicates Z: 14 15.014 1.892 0.251 0.845 1.000 0.846 CB 1.307 14 residues pruned to eliminate duplicates Z: 7 4.641 1.547 0.528 0.376 0.833 0.500 CB 1.098 Z: 7 2.572 1.660 0.062 0.847 1.000 0.833 CB 0.442 3 residues pruned to eliminate duplicates Z: 12 8.222 1.931 0.074 0.846 1.000 0.818 CB 0.888 12 residues pruned to eliminate duplicates Z: 8 7.332 1.868 0.116 0.852 1.000 1.000 CB 0.984 8 residues pruned to eliminate duplicates Z: 9 11.091 2.105 0.463 0.484 1.000 0.875 CB 1.294 16 residues pruned to eliminate duplicates Z: 14 16.349 1.845 0.439 0.873 0.923 0.846 CB 1.348 14 residues pruned to eliminate duplicates Z: 7 6.930 1.544 0.421 0.817 0.833 0.833 CB 1.175 Z: 11 11.911 1.881 0.160 0.842 1.000 0.800 O 1.286 11 residues pruned to eliminate duplicates Z: 11 7.724 1.760 0.712 0.526 0.800 0.600 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 2.342 1.801 -0.044 0.438 0.600 0.400 CB 1.082 Z: 6 2.463 1.652 0.267 0.300 0.600 0.600 CB 1.097 Z: 6 8.611 1.902 0.350 0.790 0.800 0.800 N 1.454 Z: 19 18.148 1.875 0.556 0.603 0.944 0.722 CB 1.407 19 residues pruned to eliminate duplicates 7 1.607 1.243 0.328 0.083 0.667 0.333 O 1.021 ? Z: 7 3.008 1.673 0.307 0.583 0.667 0.667 CB 0.778 7 residues pruned to eliminate duplicates Z: 15 16.289 1.803 0.411 0.849 1.000 0.857 CB 1.269 15 residues pruned to eliminate duplicates Z: 6 3.202 1.517 0.508 0.313 0.800 0.400 CB 0.963 Z: 6 3.092 1.547 0.515 0.478 0.600 0.600 N 1.006 Z: 6 5.835 1.729 0.158 0.455 1.000 0.800 O 1.364 6 0.981 1.205 0.485 0.132 0.600 0.400 CB 0.647 ? Z: 7 7.764 1.601 0.496 0.752 1.000 0.667 N 1.057 Z: 8 5.932 1.796 0.329 0.480 0.857 0.429 CB 1.118 Z: 6 2.406 1.388 -0.084 0.341 0.800 0.400 CA 1.258 Z: 7 4.572 1.637 0.676 0.343 0.667 0.500 N 1.211 Z: 6 4.480 1.734 0.470 0.407 0.800 0.400 CB 1.082 Z: 6 7.376 1.665 0.429 0.877 1.000 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 14 11.037 1.604 0.859 0.775 0.846 0.462 CB 0.952 17 residues pruned to eliminate duplicates Z: 18 8.953 1.422 0.663 0.796 0.882 0.647 CB 0.803 14 residues pruned to eliminate duplicates Z: 17 20.823 1.858 0.585 0.871 0.938 0.812 CB 1.376 16 residues pruned to eliminate duplicates Z: 9 7.047 1.580 0.496 0.510 0.875 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 2.009 1.755 0.248 0.855 1.000 0.800 CB 0.303 Z: 16 11.962 1.790 0.407 0.832 0.800 0.667 CB 1.151 16 residues pruned to eliminate duplicates 6 1.936 1.286 0.431 0.321 0.600 0.400 CA 0.955 ? Z: 11 7.775 1.732 0.516 0.850 0.700 0.600 CB 0.991 11 residues pruned to eliminate duplicates 8 1.816 1.421 0.273 0.357 0.714 0.571 CB 0.620 ? Z: 7 3.594 1.361 0.626 0.333 0.833 0.500 CB 0.955 6 1.799 1.336 0.384 0.294 0.600 0.400 O 0.913 ? Z: 7 9.203 1.953 0.655 0.816 0.833 0.667 CB 1.060 7 residues pruned to eliminate duplicates Z: 6 3.917 1.177 0.822 0.339 1.000 0.600 O 0.973 Z: 8 8.341 1.938 0.288 0.838 1.000 0.857 CB 0.945 9 residues pruned to eliminate duplicates Z: 11 4.243 1.669 -0.116 0.809 1.000 0.600 CB 0.695 10 residues pruned to eliminate duplicates Z: 13 12.014 1.666 0.502 0.881 1.000 0.833 CB 1.004 13 residues pruned to eliminate duplicates Z: 11 7.295 1.653 0.351 0.424 0.900 0.600 CB 1.242 11 residues pruned to eliminate duplicates Z: 7 3.559 1.537 0.288 0.576 0.833 0.500 CB 0.819 Z: 15 7.813 1.809 0.313 0.812 0.929 0.643 CB 0.721 Z: 13 7.563 1.673 0.645 0.915 1.000 0.750 CB 0.561 12 residues pruned to eliminate duplicates Z: 11 4.812 1.573 0.375 0.420 0.700 0.300 CB 1.092 8 residues pruned to eliminate duplicates Z: 11 4.473 1.471 0.412 0.413 0.700 0.500 N 1.066 11 residues pruned to eliminate duplicates Z: 6 3.136 1.228 0.357 0.814 1.000 0.400 CB 0.641 Z: 7 2.905 1.549 0.225 0.294 0.667 0.333 C 1.180 Z: 9 2.214 1.456 0.406 0.246 0.625 0.125 CB 0.820 Z: 14 6.879 1.761 0.557 0.400 0.692 0.538 CB 1.116 14 residues pruned to eliminate duplicates Z: 6 4.623 1.604 0.759 0.527 0.600 0.400 N 1.188 Z: 7 2.202 1.331 0.729 0.270 0.667 0.333 CB 0.762 Z: 20 16.335 2.033 0.338 0.564 1.000 0.632 CB 1.295 20 residues pruned to eliminate duplicates Z: 7 2.729 1.592 -0.087 0.385 0.833 0.500 CB 1.038 Z: 9 5.129 1.393 0.625 0.807 0.875 0.625 CB 0.701 Z: 13 9.943 1.641 0.740 0.863 1.000 0.833 CB 0.738 13 residues pruned to eliminate duplicates Z: 9 7.668 1.790 0.592 0.502 0.750 0.500 N 1.265 9 residues pruned to eliminate duplicates Z: 8 10.387 1.886 0.431 0.795 1.000 0.857 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 3.571 1.593 0.688 0.461 0.600 0.600 CB 1.029 6 residues pruned to eliminate duplicates Z: 15 10.229 1.849 0.546 0.424 0.929 0.286 CB 1.115 14 residues pruned to eliminate duplicates Z: 10 7.823 1.768 0.380 0.444 0.889 0.444 CB 1.274 Z: 9 3.197 1.495 0.413 0.232 0.750 0.250 N 0.975 6 0.994 1.497 0.920 0.298 0.400 0.400 CB 0.485 ? Z: 20 8.223 1.689 0.487 0.332 0.789 0.368 CB 1.143 7 1.982 1.556 0.455 0.250 0.667 0.333 CB 0.715 ? Z: 9 3.713 1.415 0.731 0.313 0.750 0.250 CB 0.879 Z: 15 5.823 1.699 0.253 0.386 0.714 0.286 CB 1.155 8 residues pruned to eliminate duplicates 9 1.742 1.704 0.109 0.137 0.625 0.250 CB 0.818 ? Z: 7 6.019 1.468 0.357 0.663 1.000 0.667 CB 1.061 Z: 9 5.617 1.691 0.646 0.477 0.875 0.500 CB 0.835 9 residues pruned to eliminate duplicates Z: 9 8.152 1.821 0.328 0.620 0.750 0.500 CB 1.419 9 residues pruned to eliminate duplicates Z: 11 3.429 1.461 0.342 0.237 0.700 0.600 N 1.072 Z: 13 8.178 1.819 0.224 0.592 0.750 0.333 CB 1.295 19 residues pruned to eliminate duplicates Z: 9 6.515 1.602 0.386 0.719 0.750 0.750 O 1.135 8 residues pruned to eliminate duplicates Z: 7 3.171 1.589 0.365 0.384 1.000 0.500 CB 0.675 Z: 7 9.158 1.612 0.687 0.624 0.833 0.667 C 1.467 Z: 15 10.975 1.970 0.327 0.558 0.857 0.714 CB 1.237 16 residues pruned to eliminate duplicates Z: 22 15.045 1.886 0.436 0.653 0.952 0.667 CB 1.104 16 residues pruned to eliminate duplicates Z: 9 5.721 1.298 0.346 0.747 1.000 0.625 N 0.929 Z: 7 4.539 1.413 0.429 0.468 0.833 0.833 CB 1.138 Z: 12 11.481 1.493 0.510 0.864 1.000 0.818 CB 1.125 9 residues pruned to eliminate duplicates 7 1.000 1.390 0.803 0.083 0.667 0.500 N 0.419 ? Using tripeptides from previous cycle as seeds Z: 14 20.251 2.089 0.594 0.805 1.000 0.692 CB 1.292 14 residues pruned to eliminate duplicates Z: 14 20.131 1.962 0.601 0.870 0.923 0.692 CB 1.406 14 residues pruned to eliminate duplicates Z: 23 22.025 2.001 0.622 0.658 1.000 0.636 CB 1.249 22 residues pruned to eliminate duplicates Z: 16 22.887 1.874 0.807 0.865 1.000 0.800 CB 1.279 16 residues pruned to eliminate duplicates Z: 13 20.081 2.108 0.496 0.800 1.000 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 13 23.651 2.135 0.619 0.810 1.000 0.833 CB 1.507 13 residues pruned to eliminate duplicates Z: 15 22.474 2.024 0.673 0.771 1.000 0.714 CB 1.396 15 residues pruned to eliminate duplicates Z: 21 18.341 2.025 0.606 0.620 0.950 0.550 CB 1.186 21 residues pruned to eliminate duplicates Z: 15 19.143 2.061 0.439 0.785 1.000 0.857 CB 1.343 15 residues pruned to eliminate duplicates Z: 21 22.022 2.025 0.759 0.603 0.900 0.600 CB 1.393 22 residues pruned to eliminate duplicates Z: 14 23.144 1.991 0.727 0.721 1.000 0.769 CB 1.529 14 residues pruned to eliminate duplicates Z: 14 18.526 2.072 0.464 0.733 0.923 0.692 CB 1.488 14 residues pruned to eliminate duplicates Z: 26 19.766 1.964 0.555 0.593 0.920 0.640 CB 1.287 23 residues pruned to eliminate duplicates Z: 6 6.543 1.462 1.121 0.471 0.800 0.600 O 1.215 6 residues pruned to eliminate duplicates Z: 7 7.319 1.904 0.622 0.550 0.833 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 7 8.908 1.925 0.546 0.802 1.000 0.667 CB 0.939 7 residues pruned to eliminate duplicates Z: 28 15.721 1.917 0.406 0.557 0.889 0.630 CB 1.195 28 residues pruned to eliminate duplicates Z: 14 8.315 1.775 0.399 0.512 0.923 0.615 CB 0.994 14 residues pruned to eliminate duplicates Z: 7 5.350 1.433 0.233 0.840 1.000 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 9 3.494 1.375 0.459 0.551 0.875 0.625 CB 0.669 9 residues pruned to eliminate duplicates Z: 16 4.759 1.666 0.633 0.367 0.800 0.667 CB 0.651 23 residues pruned to eliminate duplicates Z: 11 4.159 1.511 0.608 0.437 0.800 0.500 CB 0.722 Z: 8 12.116 1.974 0.507 0.729 1.000 0.571 CB 1.253 7 residues pruned to eliminate duplicates Z: 7 15.152 1.972 0.641 0.828 1.000 0.833 N 1.439 7 residues pruned to eliminate duplicates Z: 7 11.555 1.898 0.707 0.678 0.833 0.500 CB 1.484 7 residues pruned to eliminate duplicates Z: 7 11.112 1.995 0.698 0.723 0.833 0.667 CB 1.314 7 residues pruned to eliminate duplicates Z: 6 6.980 2.028 0.482 0.600 0.800 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 6 10.082 2.063 0.513 0.835 1.000 1.000 CB 1.082 6 residues pruned to eliminate duplicates Z: 8 8.048 1.671 0.294 0.602 1.000 0.571 N 1.277 7 residues pruned to eliminate duplicates Z: 7 4.999 1.743 0.465 0.683 1.000 1.000 CB 0.676 7 residues pruned to eliminate duplicates Z: 8 6.080 1.639 0.188 0.846 1.000 0.857 CB 0.876 8 residues pruned to eliminate duplicates Z: 8 7.081 1.755 0.408 0.676 0.857 0.714 CB 1.075 7 residues pruned to eliminate duplicates Z: 10 8.483 1.762 0.613 0.596 0.889 0.778 CB 1.021 9 residues pruned to eliminate duplicates Z: 8 5.398 1.709 0.672 0.588 0.857 0.714 CB 0.766 13 residues pruned to eliminate duplicates Z: 7 9.560 1.738 0.714 0.553 1.000 0.500 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 11.688 1.824 0.807 0.831 1.000 0.800 CB 1.191 6 residues pruned to eliminate duplicates Z: 13 12.256 1.651 0.208 0.900 1.000 0.917 CB 1.267 13 residues pruned to eliminate duplicates Z: 10 12.342 1.681 0.674 0.820 0.889 0.667 CB 1.246 Z: 12 14.009 1.741 0.400 0.876 1.000 0.909 CB 1.259 22 residues pruned to eliminate duplicates Z: 11 12.701 1.685 0.653 0.842 1.000 0.900 N 1.075 11 residues pruned to eliminate duplicates Z: 7 9.006 1.571 0.865 0.806 1.000 0.833 N 0.960 7 residues pruned to eliminate duplicates Z: 7 9.149 1.858 0.775 0.736 0.833 0.833 N 1.099 7 residues pruned to eliminate duplicates Z: 9 9.293 1.830 0.160 0.794 1.000 0.750 CB 1.195 9 residues pruned to eliminate duplicates Z: 10 12.554 1.749 0.531 0.684 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 12 10.785 1.682 0.443 0.737 1.000 0.909 CB 1.082 12 residues pruned to eliminate duplicates Z: 12 11.829 1.790 0.318 0.789 0.909 0.727 CB 1.291 12 residues pruned to eliminate duplicates Z: 17 15.062 1.786 0.432 0.734 0.938 0.812 CB 1.272 17 residues pruned to eliminate duplicates Z: 17 13.403 1.731 0.390 0.703 0.875 0.812 CB 1.323 17 residues pruned to eliminate duplicates Z: 16 15.738 1.779 0.510 0.769 0.933 0.800 CB 1.276 16 residues pruned to eliminate duplicates Z: 13 13.142 1.740 0.901 0.737 0.833 0.667 CB 1.113 13 residues pruned to eliminate duplicates Z: 9 7.877 1.659 0.862 0.527 0.875 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 8 7.304 1.791 1.013 0.453 0.857 0.714 CB 0.938 8 residues pruned to eliminate duplicates Z: 8 8.609 1.636 0.814 0.468 0.857 0.714 N 1.322 8 residues pruned to eliminate duplicates Z: 6 4.943 1.713 0.834 0.467 0.800 0.800 CB 0.910 6 residues pruned to eliminate duplicates Z: 6 4.915 1.515 0.956 0.260 0.800 0.600 N 1.220 6 residues pruned to eliminate duplicates Z: 17 12.376 1.857 0.136 0.693 0.938 0.812 CB 1.311 17 residues pruned to eliminate duplicates Z: 17 8.559 1.989 0.039 0.535 0.938 0.625 CB 1.067 17 residues pruned to eliminate duplicates Z: 19 15.927 1.947 0.390 0.606 0.944 0.444 CB 1.328 19 residues pruned to eliminate duplicates Z: 13 16.987 1.930 0.277 0.905 1.000 0.750 CB 1.416 13 residues pruned to eliminate duplicates Z: 15 12.431 2.066 0.067 0.710 1.000 0.643 CB 1.246 16 residues pruned to eliminate duplicates Z: 15 14.750 1.840 0.306 0.768 1.000 0.714 CB 1.294 15 residues pruned to eliminate duplicates Z: 20 9.142 1.781 0.229 0.464 0.842 0.579 CB 1.180 20 residues pruned to eliminate duplicates Z: 18 19.528 2.013 0.490 0.674 1.000 0.647 CB 1.344 18 residues pruned to eliminate duplicates Z: 14 15.044 1.890 0.218 0.845 1.000 0.846 CB 1.348 14 residues pruned to eliminate duplicates Z: 19 18.204 1.970 0.434 0.651 1.000 0.667 CB 1.320 19 residues pruned to eliminate duplicates Z: 19 16.119 1.962 0.321 0.666 0.944 0.667 CB 1.331 19 residues pruned to eliminate duplicates Z: 19 13.266 1.939 0.203 0.653 0.889 0.722 CB 1.308 19 residues pruned to eliminate duplicates Z: 6 7.116 1.676 0.819 0.636 0.800 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 19 16.528 1.914 0.319 0.723 1.000 0.833 CB 1.262 19 residues pruned to eliminate duplicates Z: 15 14.287 1.961 0.322 0.483 1.000 0.714 CB 1.499 15 residues pruned to eliminate duplicates Z: 22 21.399 1.951 0.448 0.715 1.000 0.905 CB 1.360 21 residues pruned to eliminate duplicates Z: 6 4.403 1.636 0.461 0.354 0.800 0.600 N 1.207 6 residues pruned to eliminate duplicates Z: 15 16.797 2.172 0.329 0.543 0.929 0.857 CB 1.607 15 residues pruned to eliminate duplicates Z: 17 18.185 2.008 0.445 0.608 0.938 0.812 CB 1.507 17 residues pruned to eliminate duplicates Z: 16 18.006 2.062 0.567 0.528 0.933 0.800 N 1.501 16 residues pruned to eliminate duplicates Z: 15 19.700 2.094 0.646 0.574 0.929 0.857 CB 1.531 15 residues pruned to eliminate duplicates Z: 14 22.663 2.153 0.779 0.494 1.000 0.923 N 1.651 15 residues pruned to eliminate duplicates Z: 12 25.662 2.113 0.764 0.711 1.000 0.909 N 1.714 12 residues pruned to eliminate duplicates Z: 17 24.502 2.145 0.587 0.701 1.000 0.875 CB 1.497 17 residues pruned to eliminate duplicates Z: 18 22.735 2.112 0.541 0.639 1.000 0.824 CB 1.487 18 residues pruned to eliminate duplicates Z: 19 19.054 2.050 0.442 0.621 0.944 0.778 CB 1.434 19 residues pruned to eliminate duplicates Z: 26 20.905 1.941 0.410 0.609 1.000 0.720 CB 1.378 26 residues pruned to eliminate duplicates Z: 22 23.200 1.994 0.642 0.616 1.000 0.905 N 1.385 22 residues pruned to eliminate duplicates Z: 29 18.769 2.000 0.484 0.466 0.857 0.536 N 1.443 46 residues pruned to eliminate duplicates Z: 23 25.082 2.018 0.560 0.625 1.000 0.818 CB 1.510 23 residues pruned to eliminate duplicates Z: 12 17.573 2.046 0.515 0.891 0.909 0.909 CB 1.351 12 residues pruned to eliminate duplicates Z: 21 22.323 2.022 0.681 0.608 0.950 0.800 N 1.395 23 residues pruned to eliminate duplicates Z: 16 18.656 1.851 0.882 0.859 0.933 0.467 CB 1.090 14 residues pruned to eliminate duplicates Z: 15 19.712 1.895 0.477 0.917 1.000 0.714 N 1.329 16 residues pruned to eliminate duplicates Z: 15 23.112 2.001 0.617 0.895 0.929 0.857 CB 1.474 14 residues pruned to eliminate duplicates Z: 6 3.388 1.702 0.701 0.338 0.800 0.200 CB 0.781 6 residues pruned to eliminate duplicates Z: 9 3.720 1.948 0.515 0.313 0.750 0.125 CB 0.731 9 residues pruned to eliminate duplicates Z: 7 6.223 1.924 0.718 0.448 1.000 0.667 CB 0.810 7 residues pruned to eliminate duplicates Z: 6 5.625 1.917 0.318 0.567 0.800 0.600 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 4.453 1.601 0.600 0.416 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 13 13.424 1.806 0.579 0.628 0.917 0.583 N 1.315 15 residues pruned to eliminate duplicates Z: 6 7.425 1.798 0.506 0.440 1.000 0.400 CB 1.305 6 residues pruned to eliminate duplicates Z: 7 4.485 1.881 0.435 0.209 0.833 0.167 CB 1.149 7 residues pruned to eliminate duplicates Z: 13 8.746 1.861 0.561 0.470 0.667 0.250 N 1.344 13 residues pruned to eliminate duplicates Z: 12 10.776 1.917 0.540 0.552 0.727 0.273 CB 1.439 12 residues pruned to eliminate duplicates Z: 14 7.788 1.676 0.380 0.519 0.769 0.308 N 1.192 14 residues pruned to eliminate duplicates Z: 13 10.222 1.820 0.336 0.579 0.833 0.417 N 1.349 13 residues pruned to eliminate duplicates Z: 15 11.555 1.726 0.796 0.624 0.786 0.429 CB 1.128 14 residues pruned to eliminate duplicates Z: 13 12.975 1.829 0.405 0.709 0.917 0.667 N 1.316 19 residues pruned to eliminate duplicates Z: 12 15.186 1.780 1.051 0.793 0.909 0.545 CB 1.067 11 residues pruned to eliminate duplicates Z: 14 15.342 1.884 0.435 0.834 0.923 0.538 CB 1.278 14 residues pruned to eliminate duplicates Z: 17 12.832 1.659 0.729 0.643 0.938 0.562 CB 1.044 17 residues pruned to eliminate duplicates Z: 15 15.322 1.869 0.513 0.713 0.929 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 17 10.673 1.786 0.527 0.642 0.750 0.438 CB 1.143 17 residues pruned to eliminate duplicates Z: 10 5.285 1.894 0.069 0.210 0.889 0.556 N 1.379 10 residues pruned to eliminate duplicates Z: 12 13.664 1.944 0.562 0.639 0.909 0.727 CB 1.311 18 residues pruned to eliminate duplicates Z: 10 14.448 2.046 0.792 0.599 1.000 0.778 CB 1.196 12 residues pruned to eliminate duplicates Z: 8 13.687 2.045 0.660 0.828 1.000 0.714 CB 1.148 9 residues pruned to eliminate duplicates Z: 9 17.115 1.967 0.786 0.794 0.875 0.750 CB 1.521 9 residues pruned to eliminate duplicates Z: 14 12.862 1.751 0.529 0.806 0.846 0.462 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 14.501 1.948 0.733 0.844 0.889 0.667 CB 1.198 13 residues pruned to eliminate duplicates Z: 10 15.111 1.926 0.617 0.874 1.000 1.000 CB 1.177 10 residues pruned to eliminate duplicates Z: 15 13.428 1.950 0.552 0.660 0.786 0.500 N 1.301 15 residues pruned to eliminate duplicates Z: 17 13.565 1.929 0.717 0.540 0.812 0.562 CB 1.211 17 residues pruned to eliminate duplicates Z: 16 17.731 1.928 0.448 0.718 1.000 0.733 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 15.135 1.827 0.538 0.820 0.909 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 16 14.985 1.934 0.335 0.702 0.933 0.667 CB 1.336 16 residues pruned to eliminate duplicates Z: 15 13.028 1.812 0.565 0.682 0.857 0.429 CB 1.211 15 residues pruned to eliminate duplicates Z: 6 2.984 1.414 0.177 0.418 1.000 0.600 CB 0.874 7 residues pruned to eliminate duplicates Z: 13 23.602 1.971 0.694 0.843 1.000 0.917 CB 1.519 12 residues pruned to eliminate duplicates Z: 13 24.856 1.935 0.941 0.776 1.000 0.750 N 1.497 13 residues pruned to eliminate duplicates Z: 17 12.314 1.921 0.506 0.523 0.750 0.438 CB 1.387 18 residues pruned to eliminate duplicates Z: 13 19.213 2.021 0.420 0.856 0.917 0.833 CB 1.555 18 residues pruned to eliminate duplicates Z: 11 24.177 2.086 0.625 0.880 1.000 0.800 O 1.633 11 residues pruned to eliminate duplicates Z: 13 14.170 1.906 0.713 0.599 0.833 0.417 N 1.368 13 residues pruned to eliminate duplicates Z: 13 15.884 1.948 0.571 0.535 0.917 0.583 N 1.580 9 residues pruned to eliminate duplicates Z: 13 22.931 2.023 0.495 0.850 1.000 0.667 CB 1.622 13 residues pruned to eliminate duplicates Z: 14 19.321 2.027 0.561 0.767 0.846 0.692 CB 1.580 14 residues pruned to eliminate duplicates Z: 17 18.570 2.004 0.528 0.626 0.875 0.562 CB 1.539 17 residues pruned to eliminate duplicates Z: 20 17.130 1.885 0.368 0.591 0.947 0.632 CB 1.475 20 residues pruned to eliminate duplicates Z: 20 19.067 1.879 0.659 0.599 0.895 0.632 CB 1.427 18 residues pruned to eliminate duplicates Z: 12 20.601 2.099 0.390 0.841 1.000 0.455 CB 1.588 12 residues pruned to eliminate duplicates Z: 32 21.484 1.964 0.412 0.510 0.903 0.645 CB 1.526 34 residues pruned to eliminate duplicates Z: 7 4.244 1.855 0.326 0.455 0.667 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 11 7.202 2.015 0.277 0.387 0.900 0.800 CB 1.108 11 residues pruned to eliminate duplicates Z: 33 19.230 1.919 0.529 0.433 0.938 0.469 CB 1.324 33 residues pruned to eliminate duplicates Z: 11 10.948 2.010 0.594 0.457 0.900 0.800 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 9.583 2.011 0.414 0.441 0.818 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 20 10.473 1.873 0.456 0.418 1.000 0.579 CB 0.959 12 residues pruned to eliminate duplicates Z: 6 6.463 1.886 0.466 0.523 1.000 0.200 CB 1.021 Z: 6 3.542 1.764 0.143 0.301 1.000 0.400 CB 0.981 12 residues pruned to eliminate duplicates Z: 14 12.313 1.974 0.465 0.499 1.000 0.308 CB 1.182 14 residues pruned to eliminate duplicates Z: 10 11.606 1.884 0.847 0.453 1.000 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 14 3.263 1.777 0.207 0.223 0.769 0.231 CB 0.758 14 residues pruned to eliminate duplicates Z: 38 10.390 1.831 0.450 0.306 0.757 0.568 CB 1.054 40 residues pruned to eliminate duplicates Z: 12 15.566 1.884 0.472 0.715 1.000 0.818 CB 1.393 12 residues pruned to eliminate duplicates Z: 17 9.583 1.849 0.367 0.501 0.938 0.500 CB 1.010 17 residues pruned to eliminate duplicates Z: 30 14.359 1.877 0.536 0.459 0.828 0.586 CB 1.165 30 residues pruned to eliminate duplicates Z: 10 7.552 1.912 0.538 0.590 0.556 0.333 CB 1.414 10 residues pruned to eliminate duplicates Z: 7 4.712 1.978 0.289 0.656 0.667 0.667 N 0.979 7 residues pruned to eliminate duplicates Z: 7 11.145 1.935 0.470 0.580 1.000 0.833 CB 1.481 6 residues pruned to eliminate duplicates Z: 7 5.438 1.749 0.506 0.443 1.000 0.500 N 0.893 7 residues pruned to eliminate duplicates Z: 13 4.920 1.734 0.023 0.264 0.917 0.167 CB 1.144 13 residues pruned to eliminate duplicates Z: 10 6.462 1.813 0.356 0.247 0.889 0.333 CB 1.320 10 residues pruned to eliminate duplicates Z: 12 5.336 1.798 0.277 0.296 0.818 0.455 N 1.076 12 residues pruned to eliminate duplicates Z: 20 10.483 1.871 0.168 0.499 0.895 0.263 CB 1.231 24 residues pruned to eliminate duplicates Z: 11 9.153 1.905 0.295 0.738 0.900 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 10 7.721 1.884 0.325 0.626 0.889 0.444 CB 1.030 10 residues pruned to eliminate duplicates Z: 14 7.925 1.825 0.380 0.642 0.769 0.308 CB 0.993 14 residues pruned to eliminate duplicates Z: 10 8.400 1.919 0.217 0.673 0.889 0.444 CB 1.149 10 residues pruned to eliminate duplicates Z: 6 7.452 1.921 0.629 0.760 1.000 0.800 CB 0.845 6 residues pruned to eliminate duplicates Z: 9 8.210 1.902 0.238 0.780 1.000 0.750 CB 0.963 9 residues pruned to eliminate duplicates Z: 21 10.123 1.774 0.261 0.542 0.900 0.650 N 1.079 20 residues pruned to eliminate duplicates Z: 9 8.701 1.852 0.335 0.741 0.875 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 22 10.220 1.829 0.264 0.468 0.762 0.524 CB 1.308 29 residues pruned to eliminate duplicates Z: 12 8.874 1.672 0.417 0.783 0.909 0.727 CB 0.968 12 residues pruned to eliminate duplicates Z: 19 10.714 1.891 0.441 0.375 0.889 0.556 CB 1.191 19 residues pruned to eliminate duplicates Z: 10 8.225 1.907 0.524 0.193 0.889 0.444 CB 1.532 10 residues pruned to eliminate duplicates Z: 8 4.288 1.817 0.073 0.161 1.000 0.143 CB 1.258 8 residues pruned to eliminate duplicates Z: 10 6.325 1.770 0.599 0.347 0.889 0.333 CB 0.989 10 residues pruned to eliminate duplicates Z: 11 7.887 1.844 0.241 0.336 0.900 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 17 7.965 1.731 0.278 0.371 0.875 0.562 CB 1.181 17 residues pruned to eliminate duplicates Z: 12 5.597 1.755 0.269 0.206 0.909 0.455 CB 1.181 12 residues pruned to eliminate duplicates Z: 11 7.697 1.906 0.261 0.253 0.900 0.600 CB 1.494 11 residues pruned to eliminate duplicates Z: 14 7.452 1.755 0.321 0.389 0.846 0.615 CB 1.186 14 residues pruned to eliminate duplicates Z: 12 7.730 1.850 0.385 0.274 0.909 0.545 CB 1.293 12 residues pruned to eliminate duplicates Z: 9 10.734 2.169 0.112 0.871 1.000 0.875 CB 1.148 9 residues pruned to eliminate duplicates Z: 12 11.372 1.790 0.500 0.830 1.000 0.727 CB 0.961 12 residues pruned to eliminate duplicates Z: 7 7.923 2.014 0.527 0.670 0.833 0.500 N 1.079 7 residues pruned to eliminate duplicates Z: 11 12.664 2.063 0.519 0.699 1.000 0.800 CB 1.066 10 residues pruned to eliminate duplicates Z: 18 16.158 1.795 0.426 0.800 1.000 0.588 CB 1.178 28 residues pruned to eliminate duplicates Z: 13 20.354 1.985 0.607 0.804 1.000 0.583 CB 1.412 14 residues pruned to eliminate duplicates Z: 15 15.602 1.890 0.474 0.880 1.000 0.786 CB 1.085 15 residues pruned to eliminate duplicates Z: 15 14.049 1.924 0.616 0.701 0.857 0.643 CB 1.173 15 residues pruned to eliminate duplicates Z: 12 10.029 1.901 0.508 0.578 0.727 0.636 CB 1.346 12 residues pruned to eliminate duplicates Z: 16 21.169 1.884 0.848 0.723 1.000 0.800 CB 1.284 17 residues pruned to eliminate duplicates Z: 15 18.789 1.946 0.392 0.863 1.000 0.857 CB 1.360 15 residues pruned to eliminate duplicates Z: 13 11.230 1.870 0.703 0.571 0.750 0.500 N 1.267 13 residues pruned to eliminate duplicates Z: 22 18.439 1.930 0.601 0.643 0.905 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 10 6.547 1.777 0.386 0.517 1.000 0.444 CB 0.871 4 residues pruned to eliminate duplicates Z: 10 5.825 1.586 0.406 0.391 0.889 0.222 CB 1.099 10 residues pruned to eliminate duplicates Z: 21 11.789 1.760 0.709 0.407 0.800 0.550 CB 1.208 20 residues pruned to eliminate duplicates Z: 9 6.095 1.458 0.652 0.613 0.750 0.375 N 1.071 9 residues pruned to eliminate duplicates Z: 15 10.685 1.891 0.533 0.463 0.786 0.500 CB 1.301 15 residues pruned to eliminate duplicates Z: 8 7.411 1.642 0.708 0.705 0.714 0.714 N 1.161 9 residues pruned to eliminate duplicates Z: 8 4.866 1.755 0.311 0.391 0.714 0.286 N 1.256 8 residues pruned to eliminate duplicates Z: 18 10.273 1.908 0.601 0.500 0.824 0.471 CB 0.991 18 residues pruned to eliminate duplicates Z: 6 3.632 1.759 0.589 0.427 0.800 0.400 CB 0.784 Z: 8 6.715 1.664 0.531 0.663 0.857 0.286 CB 0.999 6 residues pruned to eliminate duplicates Z: 12 13.166 1.699 0.485 0.785 1.000 0.727 CB 1.224 7 residues pruned to eliminate duplicates Z: 7 5.183 1.547 0.708 0.796 1.000 0.667 CB 0.618 7 residues pruned to eliminate duplicates Z: 9 5.195 1.832 0.507 0.452 0.625 0.000 CB 1.118 9 residues pruned to eliminate duplicates Z: 11 4.852 1.759 0.125 0.398 0.900 0.100 CB 0.959 11 residues pruned to eliminate duplicates Z: 25 11.320 1.690 0.712 0.336 0.875 0.292 CB 1.092 17 residues pruned to eliminate duplicates Z: 11 7.792 1.735 0.398 0.857 0.800 0.300 CB 0.937 11 residues pruned to eliminate duplicates Z: 15 13.772 1.792 0.872 0.394 0.929 0.571 CB 1.321 24 residues pruned to eliminate duplicates Z: 9 9.041 1.600 0.731 0.588 0.875 0.250 N 1.212 9 residues pruned to eliminate duplicates Z: 18 8.986 1.832 0.691 0.315 0.765 0.235 CB 1.129 18 residues pruned to eliminate duplicates Z: 15 10.097 1.767 0.524 0.313 0.929 0.357 N 1.327 15 residues pruned to eliminate duplicates Z: 13 6.485 1.760 0.541 0.295 0.917 0.583 CB 0.947 13 residues pruned to eliminate duplicates Z: 20 7.995 1.728 0.540 0.311 0.684 0.211 CB 1.242 19 residues pruned to eliminate duplicates 6 1.666 1.410 0.121 0.298 1.000 0.400 CA 0.591 ? Z: 6 4.629 1.510 0.958 0.354 1.000 0.800 CB 0.820 6 residues pruned to eliminate duplicates Z: 7 7.833 1.907 0.413 0.656 0.833 0.500 CB 1.232 7 residues pruned to eliminate duplicates Z: 11 5.299 1.816 0.221 0.373 0.800 0.400 CB 1.082 11 residues pruned to eliminate duplicates Z: 7 9.149 2.012 0.427 0.554 0.833 0.667 CB 1.481 7 residues pruned to eliminate duplicates Z: 9 6.110 1.669 0.200 0.614 0.750 0.250 N 1.290 9 residues pruned to eliminate duplicates Z: 20 11.523 1.734 0.628 0.492 0.789 0.368 CB 1.197 18 residues pruned to eliminate duplicates Z: 11 8.201 1.831 0.594 0.714 0.800 0.400 CB 0.915 11 residues pruned to eliminate duplicates Z: 12 8.216 1.810 0.576 0.615 0.909 0.545 CB 0.856 12 residues pruned to eliminate duplicates Z: 15 15.511 1.853 0.435 0.641 1.000 0.429 CB 1.366 19 residues pruned to eliminate duplicates Z: 12 9.164 1.825 0.458 0.737 0.909 0.545 CB 0.924 12 residues pruned to eliminate duplicates Z: 16 14.762 1.887 0.641 0.622 0.867 0.333 CB 1.266 16 residues pruned to eliminate duplicates Z: 8 10.987 1.706 0.618 0.867 1.000 0.714 N 1.100 8 residues pruned to eliminate duplicates Z: 16 11.816 1.844 0.683 0.518 0.733 0.400 CB 1.317 16 residues pruned to eliminate duplicates Z: 15 13.726 1.826 0.650 0.540 0.929 0.357 CB 1.261 15 residues pruned to eliminate duplicates Z: 15 14.546 1.907 0.549 0.632 0.929 0.500 CB 1.252 15 residues pruned to eliminate duplicates Z: 11 11.010 1.902 0.463 0.623 0.900 0.700 CB 1.238 11 residues pruned to eliminate duplicates Z: 16 9.407 1.753 0.469 0.507 0.867 0.267 CB 1.080 16 residues pruned to eliminate duplicates Z: 15 9.403 1.867 0.503 0.459 0.929 0.571 CB 1.007 15 residues pruned to eliminate duplicates Z: 9 4.357 1.846 0.310 0.349 0.875 0.500 CB 0.858 9 residues pruned to eliminate duplicates Z: 7 5.189 1.779 0.339 0.342 0.833 0.333 N 1.268 8 residues pruned to eliminate duplicates Z: 16 17.695 1.975 0.540 0.817 0.800 0.533 CB 1.426 21 residues pruned to eliminate duplicates Z: 17 14.755 1.793 0.407 0.796 0.875 0.688 CB 1.290 17 residues pruned to eliminate duplicates Z: 16 15.193 1.884 0.350 0.860 1.000 0.667 CB 1.134 16 residues pruned to eliminate duplicates Z: 13 14.171 2.061 0.216 0.854 0.917 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 18 15.591 1.962 0.556 0.666 0.824 0.588 CB 1.290 18 residues pruned to eliminate duplicates Z: 19 13.675 1.825 0.281 0.673 0.889 0.611 CB 1.323 19 residues pruned to eliminate duplicates Z: 18 15.857 1.903 0.281 0.730 1.000 0.765 CB 1.283 18 residues pruned to eliminate duplicates Z: 12 20.635 1.965 0.628 0.756 1.000 0.545 CB 1.548 12 residues pruned to eliminate duplicates Z: 13 15.063 1.915 0.421 0.722 0.917 0.417 CB 1.427 13 residues pruned to eliminate duplicates Z: 14 13.135 1.942 0.428 0.762 0.846 0.385 CB 1.231 14 residues pruned to eliminate duplicates Z: 17 15.134 1.904 0.646 0.665 0.875 0.500 CB 1.184 17 residues pruned to eliminate duplicates Z: 16 14.158 1.925 0.685 0.642 0.800 0.733 CB 1.233 16 residues pruned to eliminate duplicates Z: 15 11.447 1.950 0.413 0.706 0.714 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 13 15.091 1.982 0.499 0.800 0.917 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 15 18.428 1.878 0.640 0.819 0.929 0.643 CB 1.305 16 residues pruned to eliminate duplicates Z: 16 19.040 1.813 0.644 0.892 1.000 0.800 CB 1.185 15 residues pruned to eliminate duplicates Z: 14 18.618 1.889 0.587 0.905 1.000 0.538 CB 1.226 14 residues pruned to eliminate duplicates Z: 7 3.651 1.840 0.000 0.449 1.000 0.500 CB 0.854 7 residues pruned to eliminate duplicates Z: 9 10.452 1.679 0.565 0.838 1.000 0.625 CB 1.051 Z: 9 8.710 1.639 0.596 0.871 1.000 0.875 CB 0.858 9 residues pruned to eliminate duplicates Z: 10 12.410 1.627 0.757 0.837 0.889 0.667 CB 1.218 9 residues pruned to eliminate duplicates Z: 11 12.941 1.571 0.748 0.851 1.000 0.600 N 1.103 10 residues pruned to eliminate duplicates Z: 9 14.712 1.771 0.820 0.790 1.000 0.625 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 11.214 1.590 0.709 0.780 0.889 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 7 11.283 1.622 0.960 0.823 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 9 10.330 2.113 0.406 0.386 1.000 0.500 CB 1.388 9 residues pruned to eliminate duplicates Z: 12 8.946 1.924 0.436 0.495 0.909 0.727 CB 1.080 12 residues pruned to eliminate duplicates Z: 11 9.302 2.023 0.412 0.401 0.900 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 12 13.391 1.957 0.776 0.429 1.000 0.727 CB 1.251 19 residues pruned to eliminate duplicates Z: 11 9.192 1.544 0.598 0.728 0.800 0.500 O 1.200 9 residues pruned to eliminate duplicates Z: 9 4.927 1.605 0.572 0.653 0.500 0.375 CB 1.198 9 residues pruned to eliminate duplicates Z: 14 10.019 1.627 0.424 0.659 0.846 0.615 CB 1.223 14 residues pruned to eliminate duplicates Z: 10 6.412 1.675 0.366 0.485 0.778 0.444 CB 1.219 10 residues pruned to eliminate duplicates Z: 12 5.858 1.598 0.363 0.561 0.909 0.545 CB 0.841 12 residues pruned to eliminate duplicates Z: 8 8.888 1.737 0.565 0.675 0.857 0.714 CB 1.227 Z: 18 10.208 1.576 0.436 0.742 0.824 0.353 CB 1.070 26 residues pruned to eliminate duplicates Z: 10 8.620 1.756 0.549 0.678 0.889 0.778 CB 1.009 10 residues pruned to eliminate duplicates Z: 7 6.119 1.767 0.426 0.826 1.000 0.833 CB 0.748 7 residues pruned to eliminate duplicates Z: 13 13.190 1.651 0.778 0.800 1.000 0.667 CB 0.997 16 residues pruned to eliminate duplicates Z: 11 12.173 1.688 0.773 0.862 1.000 0.700 CB 0.944 11 residues pruned to eliminate duplicates Z: 16 13.008 1.668 0.732 0.770 0.933 0.667 CB 0.981 16 residues pruned to eliminate duplicates Z: 13 12.220 1.679 0.628 0.822 1.000 0.750 CB 0.977 13 residues pruned to eliminate duplicates Z: 14 12.678 1.711 0.734 0.814 0.846 0.692 CB 1.066 14 residues pruned to eliminate duplicates Z: 14 11.779 1.701 0.529 0.803 0.923 0.846 CB 1.044 14 residues pruned to eliminate duplicates 368 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 7 D: 8 E: 8 F: 7 G: 19 H: 25 I: 17 J: 50 K: 10 L: 8 M: 29 N: 46 O: 16 P: 21 Q: 9 R: 10 S: 7 T: 17 U: 31 CC for partial structure against native data = 24.54 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.584, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.774, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.784, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.792, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.794, Connect. = 0.740 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2861 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 21.088 1.937 0.467 0.881 1.000 0.786 CB 1.436 B: 11 18.890 2.009 0.486 0.871 1.000 0.800 CB 1.459 C: 12 11.835 2.082 0.342 0.447 0.909 0.636 CB 1.483 D: 12 7.540 1.824 0.313 0.405 0.909 0.455 CB 1.154 E: 12 26.312 2.114 0.639 0.889 1.000 0.818 CB 1.648 12 residues pruned to eliminate duplicates F: 9 7.561 1.747 0.747 0.404 0.750 0.500 CB 1.292 G: 13 10.046 1.616 0.530 0.859 1.000 1.000 CB 0.862 H: 8 7.650 1.688 0.820 0.576 0.714 0.714 CB 1.224 I: 14 18.726 1.959 0.433 0.836 0.923 0.846 CB 1.500 J: 15 16.793 1.851 0.650 0.846 1.000 0.786 CB 1.092 15 residues pruned to eliminate duplicates K: 12 16.948 2.076 0.463 0.912 0.909 0.818 CB 1.311 12 residues pruned to eliminate duplicates L: 17 7.056 1.699 0.442 0.331 0.750 0.562 CB 1.155 17 residues pruned to eliminate duplicates M: 13 17.920 1.979 0.362 0.815 0.917 0.750 CB 1.593 13 residues pruned to eliminate duplicates N: 9 12.003 2.020 0.393 0.884 0.875 0.875 CB 1.246 O: 13 10.904 1.516 0.610 0.771 0.917 0.750 CB 1.107 13 residues pruned to eliminate duplicates P: 6 6.390 1.892 0.526 0.515 0.800 0.600 CB 1.218 Q: 12 14.042 1.829 0.349 0.841 1.000 0.909 N 1.280 R: 9 8.468 1.849 0.394 0.513 1.000 0.625 CB 1.146 S: 12 8.661 1.653 0.478 0.534 1.000 0.455 CB 1.033 7 residues pruned to eliminate duplicates T: 9 13.647 1.811 0.613 0.848 1.000 0.625 CB 1.225 U: 14 22.964 1.873 0.672 0.851 1.000 0.692 CB 1.505 11 residues pruned to eliminate duplicates V: 8 5.405 1.648 0.508 0.435 1.000 0.714 CB 0.880 W: 6 3.180 1.790 0.816 0.383 0.800 0.600 CB 0.619 X: 12 13.059 1.633 0.743 0.862 1.000 0.909 CB 1.016 13 residues pruned to eliminate duplicates Y: 8 4.595 1.804 0.317 0.768 0.857 0.429 CB 0.673 Z: 15 18.842 2.007 0.406 0.883 0.929 0.786 CB 1.390 11 residues pruned to eliminate duplicates Z: 8 4.434 1.593 0.732 0.526 0.714 0.571 CB 0.829 Z: 6 11.612 2.136 0.809 0.842 0.800 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 2.972 1.733 0.296 0.492 0.600 0.400 CB 0.994 Z: 8 5.698 1.769 0.284 0.337 0.857 0.429 CB 1.322 Z: 13 22.244 1.914 0.554 0.904 1.000 0.917 O 1.538 Z: 17 15.484 1.888 0.226 0.877 0.938 0.938 CB 1.296 17 residues pruned to eliminate duplicates Z: 12 6.570 1.813 0.265 0.368 1.000 0.545 CB 0.996 12 residues pruned to eliminate duplicates Z: 15 22.762 1.927 0.537 0.886 1.000 0.857 N 1.482 15 residues pruned to eliminate duplicates Z: 12 18.280 2.070 0.574 0.909 0.909 0.909 CB 1.320 12 residues pruned to eliminate duplicates Z: 10 13.408 1.760 0.613 0.817 1.000 0.778 O 1.195 Z: 13 18.208 1.882 0.615 0.845 0.917 0.667 O 1.403 13 residues pruned to eliminate duplicates Z: 8 3.390 1.801 0.474 0.424 0.714 0.429 CB 0.732 8 residues pruned to eliminate duplicates Z: 6 6.014 1.752 0.516 0.733 0.600 0.600 N 1.368 Z: 10 10.149 1.783 0.640 0.549 1.000 0.667 CB 1.103 Z: 14 16.408 1.814 0.431 0.852 1.000 0.769 CB 1.296 14 residues pruned to eliminate duplicates Z: 12 9.713 1.751 0.511 0.788 1.000 0.545 CB 0.859 Z: 11 10.183 1.861 0.796 0.595 0.800 0.800 CB 1.100 Z: 6 5.550 1.897 0.118 0.689 0.800 0.800 N 1.230 Z: 7 9.120 2.055 0.559 0.605 1.000 0.667 CB 1.051 Z: 8 4.888 1.771 0.279 0.638 0.714 0.571 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 6.310 1.811 -0.038 0.777 1.000 0.800 CB 1.268 Z: 7 13.490 1.750 1.067 0.758 1.000 0.500 CB 1.211 Z: 8 3.304 1.702 0.224 0.215 0.857 0.714 O 0.978 6 0.836 1.890 -0.066 0.819 0.800 0.600 CB 0.201 ? Z: 7 10.091 1.861 0.440 0.550 1.000 0.500 CB 1.464 7 residues pruned to eliminate duplicates Z: 14 21.349 1.859 0.641 0.902 1.000 0.923 N 1.385 14 residues pruned to eliminate duplicates Z: 7 7.193 1.637 0.693 0.739 1.000 0.667 N 0.855 7 residues pruned to eliminate duplicates Z: 9 9.447 2.061 0.495 0.807 0.875 0.750 CB 0.948 9 residues pruned to eliminate duplicates Z: 7 5.834 1.792 0.269 0.511 0.833 0.500 CB 1.243 Z: 8 4.328 1.687 0.285 0.361 0.857 0.571 N 1.022 Z: 8 10.860 1.988 0.473 0.831 0.857 0.571 N 1.229 8 residues pruned to eliminate duplicates Z: 8 5.404 1.839 0.351 0.672 0.857 0.571 CB 0.819 Z: 13 23.213 1.886 0.776 0.854 1.000 0.750 N 1.478 13 residues pruned to eliminate duplicates Z: 13 13.132 1.754 0.433 0.859 1.000 0.750 CB 1.110 Z: 6 6.784 1.478 0.375 0.841 1.000 0.600 N 1.113 Z: 14 12.202 1.550 0.539 0.854 1.000 0.923 CB 1.048 12 residues pruned to eliminate duplicates Z: 10 4.205 1.600 0.395 0.336 0.667 0.556 CB 1.127 Z: 9 7.923 1.936 0.003 0.886 1.000 0.875 CB 1.041 9 residues pruned to eliminate duplicates Z: 19 20.963 2.064 0.339 0.604 1.000 0.889 CB 1.619 10 residues pruned to eliminate duplicates Z: 7 2.248 1.495 0.140 0.311 0.833 0.500 N 0.798 Z: 6 4.262 1.588 0.064 0.792 1.000 0.600 CB 0.873 Z: 7 6.035 1.925 0.388 0.388 0.667 0.500 CB 1.558 Z: 12 8.024 1.729 0.615 0.429 0.818 0.545 N 1.140 12 residues pruned to eliminate duplicates Z: 9 8.262 1.653 0.215 0.855 1.000 0.750 CB 1.074 8 residues pruned to eliminate duplicates Z: 6 4.446 1.412 0.386 0.558 1.000 0.800 CB 0.960 Z: 17 17.260 1.902 0.411 0.837 0.875 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 6 5.789 1.594 0.755 0.465 0.800 0.600 CB 1.199 Z: 6 7.917 1.836 0.247 0.766 1.000 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 13 7.760 1.827 0.689 0.467 0.750 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 7 12.231 1.947 0.725 0.810 1.000 0.833 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 10.937 1.896 0.262 0.875 1.000 0.875 CB 1.176 Z: 11 13.943 1.880 0.626 0.804 0.900 0.900 N 1.229 11 residues pruned to eliminate duplicates Z: 12 12.299 1.707 0.705 0.906 1.000 0.909 CB 0.906 9 residues pruned to eliminate duplicates Z: 10 7.285 1.892 0.372 0.530 0.778 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 13 21.703 1.897 0.696 0.868 1.000 0.833 O 1.424 13 residues pruned to eliminate duplicates 6 1.152 1.557 -0.035 0.294 0.600 0.400 CB 0.719 ? Z: 8 5.442 1.694 0.384 0.270 0.857 0.143 CB 1.330 Z: 10 3.066 1.645 0.257 0.367 0.667 0.444 CB 0.856 Z: 8 6.761 1.909 0.289 0.717 1.000 0.571 CB 0.854 8 residues pruned to eliminate duplicates Z: 13 8.485 1.824 0.402 0.792 0.917 0.583 CB 0.809 8 residues pruned to eliminate duplicates Z: 8 5.598 1.373 0.410 0.808 1.000 0.857 CB 0.835 8 residues pruned to eliminate duplicates Z: 16 19.435 1.876 0.388 0.873 1.000 0.667 CB 1.403 16 residues pruned to eliminate duplicates Z: 8 6.747 1.841 0.747 0.715 0.857 0.714 CB 0.761 Z: 6 2.928 1.662 0.255 0.336 0.600 0.600 CB 1.251 Z: 6 3.367 1.575 0.613 0.445 0.800 0.800 CB 0.785 6 residues pruned to eliminate duplicates Z: 17 18.028 1.985 0.340 0.688 0.938 0.750 CB 1.520 17 residues pruned to eliminate duplicates Z: 7 11.891 1.655 0.506 0.867 1.000 0.833 CB 1.425 Z: 14 16.873 1.870 0.572 0.893 1.000 0.923 CB 1.143 14 residues pruned to eliminate duplicates Z: 7 3.119 1.878 -0.273 0.883 1.000 0.833 CB 0.675 Z: 14 11.694 1.854 0.660 0.501 0.923 0.769 CB 1.141 8 residues pruned to eliminate duplicates Z: 23 17.813 1.897 0.481 0.586 0.909 0.682 CB 1.370 17 residues pruned to eliminate duplicates Z: 16 14.615 1.861 0.478 0.858 0.933 0.933 CB 1.082 11 residues pruned to eliminate duplicates Z: 12 14.834 1.910 0.466 0.905 1.000 0.818 CB 1.136 13 residues pruned to eliminate duplicates Z: 8 9.152 1.966 0.376 0.835 1.000 0.571 CB 0.957 Z: 9 8.233 1.769 0.462 0.590 0.875 0.625 CB 1.180 7 residues pruned to eliminate duplicates Z: 8 9.435 1.532 0.392 0.867 1.000 0.857 O 1.223 7 residues pruned to eliminate duplicates Z: 20 23.013 2.032 0.462 0.661 1.000 0.789 CB 1.530 20 residues pruned to eliminate duplicates Z: 9 6.397 1.701 0.803 0.473 0.875 0.500 CB 0.866 9 residues pruned to eliminate duplicates Z: 10 4.572 1.551 0.258 0.369 0.778 0.333 N 1.156 Z: 13 9.295 1.698 0.665 0.502 0.917 0.583 CB 1.034 20 residues pruned to eliminate duplicates Z: 7 4.312 1.682 0.503 0.695 0.667 0.500 CB 0.874 Z: 8 7.664 1.828 0.389 0.623 0.714 0.429 CB 1.422 8 residues pruned to eliminate duplicates 6 1.751 1.170 0.321 0.789 0.800 0.400 O 0.491 ? Z: 12 4.834 1.698 0.536 0.364 0.545 0.273 N 1.186 Z: 13 10.466 1.918 0.498 0.369 1.000 0.583 CB 1.210 18 residues pruned to eliminate duplicates Z: 8 2.809 1.812 0.247 0.612 0.857 0.714 CB 0.493 Z: 7 7.479 1.929 0.189 0.887 1.000 1.000 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 6.025 1.951 0.540 0.739 0.875 0.625 CB 0.654 9 residues pruned to eliminate duplicates Z: 14 11.830 1.695 0.604 0.782 0.846 0.692 CB 1.113 14 residues pruned to eliminate duplicates Z: 9 9.770 1.959 0.501 0.834 1.000 0.750 CB 0.880 8 residues pruned to eliminate duplicates Z: 8 4.093 1.825 0.024 0.535 0.714 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 3.749 1.549 0.085 0.665 0.800 0.600 CB 1.071 Z: 6 5.665 1.622 0.320 0.825 1.000 0.800 CB 0.893 Z: 10 3.820 1.753 0.200 0.269 0.667 0.333 CB 1.181 9 residues pruned to eliminate duplicates Z: 13 6.485 1.767 0.375 0.511 0.917 0.583 CB 0.831 Z: 8 6.460 1.799 -0.059 0.745 1.000 0.857 CB 1.158 8 residues pruned to eliminate duplicates Z: 6 2.551 1.631 0.524 0.343 0.600 0.400 CB 0.907 Z: 14 10.421 1.828 0.558 0.758 0.846 0.538 CB 0.953 10 residues pruned to eliminate duplicates Z: 8 3.541 1.793 0.036 0.489 1.000 0.714 CB 0.729 Z: 10 10.539 1.911 0.478 0.634 0.889 0.667 CB 1.234 Z: 13 10.714 1.586 0.217 0.869 1.000 0.833 CB 1.171 Z: 7 2.682 1.474 0.505 0.395 0.667 0.333 N 0.827 Z: 22 10.683 1.765 0.369 0.414 0.905 0.476 CB 1.168 22 residues pruned to eliminate duplicates Z: 15 22.447 1.985 0.517 0.889 1.000 0.929 CB 1.434 15 residues pruned to eliminate duplicates Z: 24 13.487 1.760 0.516 0.377 0.870 0.522 CB 1.383 38 residues pruned to eliminate duplicates Z: 6 2.093 1.240 0.075 0.437 1.000 0.400 CB 0.749 Z: 9 6.065 1.351 0.380 0.706 0.875 0.750 CB 1.091 Z: 7 4.175 1.567 0.166 0.439 0.833 0.500 N 1.192 11 residues pruned to eliminate duplicates Z: 14 3.599 1.560 0.091 0.285 0.769 0.462 CB 0.972 7 residues pruned to eliminate duplicates Z: 13 6.953 1.576 0.351 0.770 0.917 0.750 CB 0.809 Z: 8 6.380 1.772 0.280 0.567 0.714 0.714 N 1.395 11 residues pruned to eliminate duplicates Z: 10 9.141 1.818 0.108 0.893 1.000 0.889 CB 1.086 10 residues pruned to eliminate duplicates Z: 9 7.124 1.461 0.661 0.658 0.875 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 11 8.432 1.477 0.208 0.861 1.000 1.000 CB 1.097 11 residues pruned to eliminate duplicates Z: 16 11.317 1.913 0.282 0.589 0.933 0.800 CB 1.172 16 residues pruned to eliminate duplicates Z: 18 11.141 1.920 0.424 0.534 0.765 0.588 CB 1.250 18 residues pruned to eliminate duplicates 6 1.847 1.418 0.265 0.292 0.800 0.400 CB 0.727 ? Z: 9 12.127 1.790 0.753 0.890 1.000 0.875 CB 0.983 9 residues pruned to eliminate duplicates Z: 6 4.917 1.861 0.342 0.363 0.800 0.400 CB 1.275 7 residues pruned to eliminate duplicates Z: 9 7.958 1.890 0.416 0.859 1.000 0.625 CB 0.773 9 residues pruned to eliminate duplicates Z: 13 12.309 1.695 0.631 0.809 0.917 0.750 CB 1.071 11 residues pruned to eliminate duplicates Z: 15 25.253 2.009 0.750 0.908 1.000 0.857 N 1.364 14 residues pruned to eliminate duplicates Z: 9 5.254 1.626 0.706 0.337 0.750 0.375 N 1.067 9 residues pruned to eliminate duplicates Z: 9 2.357 1.236 0.444 0.374 0.625 0.375 CB 0.854 Z: 6 3.900 1.634 0.124 0.412 0.800 0.600 C 1.302 Z: 10 5.204 1.752 0.208 0.483 0.889 0.556 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 4.688 1.383 0.691 0.725 1.000 0.800 CB 0.732 Z: 14 16.195 1.873 0.458 0.855 0.846 0.846 CB 1.434 14 residues pruned to eliminate duplicates Z: 10 7.766 1.936 0.021 0.789 0.889 0.889 CB 1.143 10 residues pruned to eliminate duplicates Z: 10 13.131 1.704 0.703 0.767 1.000 0.889 CB 1.191 10 residues pruned to eliminate duplicates Z: 17 20.829 2.003 0.573 0.764 1.000 0.625 CB 1.307 13 residues pruned to eliminate duplicates Z: 9 8.712 1.600 0.609 0.777 0.875 0.875 N 1.071 9 residues pruned to eliminate duplicates Z: 7 4.111 1.780 0.461 0.483 0.833 0.667 CB 0.788 Z: 13 6.529 1.856 0.181 0.295 0.833 0.500 CB 1.298 13 residues pruned to eliminate duplicates Z: 6 3.523 1.527 0.221 0.425 1.000 0.800 CB 0.914 Z: 17 8.908 1.829 0.375 0.348 0.812 0.438 CB 1.286 Z: 14 4.925 1.468 0.778 0.223 0.692 0.308 CB 1.046 Z: 11 7.738 1.839 -0.116 0.696 1.000 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 13.327 1.715 1.069 0.855 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 6 6.482 1.642 0.664 0.697 1.000 0.600 CB 0.886 5 residues pruned to eliminate duplicates Z: 12 11.912 1.830 0.147 0.850 1.000 0.727 CB 1.267 12 residues pruned to eliminate duplicates Z: 7 3.781 1.864 0.629 0.584 0.833 0.667 CB 0.563 Z: 10 7.504 1.911 0.157 0.845 1.000 0.667 CB 0.841 17 residues pruned to eliminate duplicates Z: 14 19.517 1.879 0.520 0.841 0.923 0.769 CB 1.531 14 residues pruned to eliminate duplicates 6 1.921 1.208 1.047 0.359 0.800 0.600 N 0.506 ? Z: 10 4.177 1.560 0.484 0.569 0.778 0.556 CB 0.723 Z: 14 5.843 1.537 0.433 0.877 1.000 1.000 CB 0.534 13 residues pruned to eliminate duplicates 6 1.156 1.449 0.619 0.212 0.400 0.400 N 0.774 ? Z: 14 18.517 2.007 0.460 0.827 0.846 0.769 CB 1.561 14 residues pruned to eliminate duplicates Z: 10 5.792 1.516 0.565 0.324 1.000 0.444 CB 0.987 Z: 8 3.828 1.416 0.326 0.322 0.857 0.429 O 1.093 Z: 6 2.314 1.408 0.742 0.392 0.800 0.400 CB 0.591 Z: 7 3.237 1.465 0.527 0.387 0.667 0.500 N 0.999 6 1.953 1.545 1.141 0.352 0.400 0.200 CB 0.775 ? Z: 6 4.107 1.104 0.900 0.506 1.000 0.600 N 0.870 Z: 6 4.222 1.805 0.297 0.870 1.000 0.800 CB 0.589 Z: 9 17.310 1.953 0.574 0.792 1.000 0.625 CB 1.542 9 residues pruned to eliminate duplicates Z: 14 8.412 1.802 0.262 0.558 0.846 0.538 CB 1.146 14 residues pruned to eliminate duplicates Z: 9 12.343 1.891 0.450 0.720 1.000 0.625 CB 1.305 10 residues pruned to eliminate duplicates Z: 17 5.627 1.643 0.446 0.482 0.875 0.625 CB 0.689 17 residues pruned to eliminate duplicates Z: 12 2.785 1.535 0.477 0.219 0.727 0.364 CB 0.708 7 residues pruned to eliminate duplicates Z: 10 4.649 1.837 0.107 0.479 0.889 0.444 CB 0.876 10 residues pruned to eliminate duplicates Z: 13 22.624 2.009 0.562 0.869 1.000 0.917 CB 1.520 13 residues pruned to eliminate duplicates Z: 11 5.050 1.541 0.539 0.339 0.700 0.500 CB 1.147 Z: 6 3.360 1.264 1.035 0.318 0.800 0.600 CB 0.892 6 1.895 1.437 0.367 0.150 0.800 0.200 CB 0.829 ? Z: 24 10.123 1.733 0.477 0.471 0.870 0.609 CB 0.977 23 residues pruned to eliminate duplicates Z: 9 9.087 1.766 0.334 0.879 0.875 0.875 CB 1.130 Z: 9 3.821 1.603 0.675 0.306 0.625 0.375 N 0.999 Z: 15 11.113 1.826 0.368 0.593 0.857 0.500 CB 1.269 15 residues pruned to eliminate duplicates Z: 8 3.113 1.383 0.262 0.214 0.857 0.429 N 1.101 Z: 6 2.441 1.272 0.192 0.478 0.800 0.400 N 0.920 Z: 10 6.846 1.682 0.145 0.668 0.889 0.444 CB 1.142 Using tripeptides from previous cycle as seeds Z: 11 6.057 1.874 0.101 0.674 1.000 0.500 CB 0.791 10 residues pruned to eliminate duplicates Z: 10 9.489 1.897 0.527 0.803 1.000 0.778 CB 0.838 10 residues pruned to eliminate duplicates Z: 10 8.160 1.929 0.414 0.818 1.000 0.667 CB 0.756 10 residues pruned to eliminate duplicates Z: 10 8.570 1.940 0.762 0.755 0.889 0.556 CB 0.749 10 residues pruned to eliminate duplicates Z: 10 8.075 1.840 0.374 0.795 0.889 0.667 CB 0.924 10 residues pruned to eliminate duplicates Z: 10 7.760 1.880 0.260 0.780 0.889 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 9 6.527 1.768 0.479 0.553 1.000 0.375 CB 0.838 10 residues pruned to eliminate duplicates Z: 9 5.023 1.720 0.362 0.581 1.000 0.625 CB 0.702 9 residues pruned to eliminate duplicates Z: 19 12.033 1.706 0.534 0.556 0.889 0.667 CB 1.154 20 residues pruned to eliminate duplicates Z: 13 9.154 1.622 0.119 0.783 0.917 0.833 CB 1.238 13 residues pruned to eliminate duplicates Z: 8 8.876 1.617 0.258 0.778 1.000 0.714 O 1.291 9 residues pruned to eliminate duplicates Z: 11 8.686 1.473 0.380 0.862 1.000 0.800 N 0.992 11 residues pruned to eliminate duplicates Z: 14 10.426 1.549 0.469 0.843 0.923 0.615 CB 1.025 11 residues pruned to eliminate duplicates Z: 8 9.147 1.563 0.398 0.895 1.000 1.000 CB 1.135 8 residues pruned to eliminate duplicates Z: 10 11.576 1.651 0.588 0.687 0.889 0.556 N 1.395 10 residues pruned to eliminate duplicates Z: 12 12.417 1.673 0.617 0.712 0.909 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 10 7.186 1.564 0.441 0.768 0.889 0.778 CB 0.943 10 residues pruned to eliminate duplicates Z: 9 2.968 1.533 0.483 0.410 0.750 0.625 CB 0.676 9 residues pruned to eliminate duplicates Z: 10 7.057 1.515 0.583 0.506 1.000 0.333 CB 0.974 10 residues pruned to eliminate duplicates Z: 7 10.901 1.686 0.556 0.724 1.000 0.500 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 6.786 1.645 0.576 0.573 0.875 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 11 7.036 1.632 0.276 0.519 0.900 0.600 CB 1.165 11 residues pruned to eliminate duplicates Z: 7 11.984 2.123 0.487 0.689 1.000 0.333 CB 1.303 7 residues pruned to eliminate duplicates Z: 7 12.092 1.888 0.380 0.882 1.000 0.833 CA 1.371 7 residues pruned to eliminate duplicates Z: 8 10.531 2.037 0.282 0.650 1.000 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 9 9.332 1.817 0.999 0.482 0.750 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 6 4.488 1.595 1.177 0.619 0.800 0.400 CB 0.645 6 residues pruned to eliminate duplicates Z: 7 5.217 1.734 0.461 0.635 1.000 0.833 CB 0.741 7 residues pruned to eliminate duplicates Z: 6 8.580 1.678 0.359 0.793 1.000 0.600 CB 1.302 Z: 8 5.908 1.622 0.221 0.744 1.000 0.857 CB 0.906 17 residues pruned to eliminate duplicates Z: 8 6.054 1.702 0.236 0.822 0.857 0.714 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 8.063 1.783 0.512 0.585 1.000 0.875 CB 0.975 7 residues pruned to eliminate duplicates Z: 10 6.071 1.726 0.372 0.582 0.889 0.778 CB 0.889 10 residues pruned to eliminate duplicates Z: 11 6.986 1.679 0.549 0.502 0.900 0.600 CB 0.942 11 residues pruned to eliminate duplicates Z: 6 6.580 1.868 0.581 0.353 0.800 0.400 CB 1.461 6 residues pruned to eliminate duplicates Z: 7 6.411 1.907 0.131 0.532 1.000 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 8.347 1.850 0.485 0.436 1.000 0.714 CB 1.226 14 residues pruned to eliminate duplicates Z: 6 9.137 1.977 0.196 0.763 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 15 13.542 1.548 0.606 0.832 1.000 0.714 CB 1.093 14 residues pruned to eliminate duplicates Z: 9 12.486 1.574 0.902 0.815 1.000 0.625 N 1.121 9 residues pruned to eliminate duplicates Z: 8 8.928 1.692 0.673 0.598 1.000 0.857 CB 1.086 8 residues pruned to eliminate duplicates Z: 13 6.981 1.691 0.563 0.517 0.833 0.750 CB 0.900 13 residues pruned to eliminate duplicates Z: 8 8.138 1.699 0.699 0.556 0.857 0.571 O 1.177 8 residues pruned to eliminate duplicates Z: 9 9.350 1.802 0.339 0.544 0.875 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 10 7.758 1.532 0.455 0.518 1.000 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 16 10.660 1.768 0.387 0.562 0.867 0.800 CB 1.219 26 residues pruned to eliminate duplicates Z: 15 13.373 1.540 0.603 0.840 1.000 0.857 CB 1.080 15 residues pruned to eliminate duplicates Z: 11 5.688 1.695 0.360 0.482 0.800 0.700 CB 0.993 11 residues pruned to eliminate duplicates Z: 18 10.523 1.705 0.334 0.572 0.824 0.529 CB 1.272 18 residues pruned to eliminate duplicates Z: 17 12.571 1.705 0.479 0.605 0.875 0.688 CB 1.289 16 residues pruned to eliminate duplicates Z: 17 12.748 1.594 0.504 0.708 1.000 0.938 CB 1.101 17 residues pruned to eliminate duplicates Z: 16 16.472 1.711 0.803 0.662 0.867 0.533 N 1.370 16 residues pruned to eliminate duplicates Z: 6 7.302 1.817 0.678 0.536 0.800 0.600 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 2.738 1.359 0.167 0.436 0.833 0.833 CB 0.903 Z: 6 4.331 1.659 0.961 0.321 0.800 0.600 N 0.907 6 residues pruned to eliminate duplicates Z: 6 3.851 1.455 0.492 0.329 0.800 0.800 O 1.196 6 residues pruned to eliminate duplicates Z: 11 7.045 1.841 0.403 0.516 0.800 0.700 CB 1.061 14 residues pruned to eliminate duplicates Z: 10 10.417 1.902 0.335 0.710 1.000 0.778 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 9.371 1.857 0.271 0.728 1.000 0.900 CB 1.022 10 residues pruned to eliminate duplicates Z: 10 7.432 1.918 0.431 0.662 0.889 0.667 CB 0.874 10 residues pruned to eliminate duplicates Z: 12 6.033 1.841 0.232 0.412 0.727 0.364 CB 1.209 12 residues pruned to eliminate duplicates Z: 13 6.377 1.780 0.314 0.516 0.750 0.500 CB 1.033 13 residues pruned to eliminate duplicates Z: 10 6.111 1.949 0.457 0.664 0.778 0.667 CB 0.793 10 residues pruned to eliminate duplicates Z: 15 11.679 1.748 0.873 0.633 0.714 0.429 N 1.178 15 residues pruned to eliminate duplicates Z: 14 12.358 1.892 0.706 0.677 0.769 0.615 CB 1.173 28 residues pruned to eliminate duplicates Z: 12 9.352 1.761 0.590 0.718 0.909 0.727 CB 0.909 12 residues pruned to eliminate duplicates Z: 11 12.992 1.779 0.681 0.863 0.900 0.600 CB 1.120 11 residues pruned to eliminate duplicates Z: 16 11.317 1.724 0.346 0.808 0.933 0.667 CB 1.032 15 residues pruned to eliminate duplicates Z: 14 18.952 2.032 0.575 0.749 1.000 0.846 CB 1.314 18 residues pruned to eliminate duplicates Z: 13 12.387 1.874 0.485 0.633 0.833 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 10 14.620 2.042 0.459 0.644 1.000 0.889 CB 1.430 10 residues pruned to eliminate duplicates Z: 15 12.076 2.023 0.548 0.444 0.786 0.571 CB 1.389 15 residues pruned to eliminate duplicates Z: 15 15.760 1.930 0.629 0.566 0.929 0.786 CB 1.354 13 residues pruned to eliminate duplicates Z: 13 18.313 1.802 0.619 0.903 1.000 1.000 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 15.172 1.868 0.415 0.832 0.909 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 16 16.157 1.996 0.532 0.619 0.933 0.733 N 1.307 16 residues pruned to eliminate duplicates Z: 19 17.989 1.978 0.444 0.681 0.944 0.889 CB 1.331 25 residues pruned to eliminate duplicates Z: 17 17.086 1.744 0.533 0.781 1.000 0.812 N 1.247 17 residues pruned to eliminate duplicates Z: 17 20.068 2.024 0.457 0.690 1.000 0.875 CB 1.430 17 residues pruned to eliminate duplicates Z: 19 18.490 1.944 0.432 0.643 1.000 0.667 CB 1.370 19 residues pruned to eliminate duplicates Z: 6 2.556 1.670 0.162 0.220 0.800 0.400 CB 1.023 6 residues pruned to eliminate duplicates Z: 16 21.238 1.892 0.658 0.595 1.000 0.533 N 1.596 16 residues pruned to eliminate duplicates Z: 17 17.327 1.877 0.743 0.569 0.875 0.688 CB 1.415 17 residues pruned to eliminate duplicates Z: 20 17.718 1.908 0.521 0.631 0.895 0.632 CB 1.384 20 residues pruned to eliminate duplicates Z: 17 11.157 1.880 0.249 0.519 0.875 0.500 CB 1.332 17 residues pruned to eliminate duplicates Z: 33 23.782 1.973 0.579 0.536 0.906 0.656 CB 1.438 23 residues pruned to eliminate duplicates Z: 13 25.347 1.945 0.789 0.814 1.000 0.833 N 1.600 13 residues pruned to eliminate duplicates Z: 12 22.052 2.077 0.704 0.671 1.000 0.727 CB 1.604 12 residues pruned to eliminate duplicates Z: 14 13.171 1.943 0.329 0.527 0.923 0.615 CB 1.493 14 residues pruned to eliminate duplicates Z: 17 12.921 1.933 0.390 0.434 0.875 0.438 CB 1.471 17 residues pruned to eliminate duplicates Z: 19 15.873 1.867 0.634 0.523 0.833 0.333 CB 1.439 19 residues pruned to eliminate duplicates Z: 12 18.426 1.972 0.779 0.706 0.818 0.455 O 1.605 12 residues pruned to eliminate duplicates Z: 18 20.722 2.041 0.640 0.645 0.824 0.529 CB 1.592 18 residues pruned to eliminate duplicates Z: 23 19.472 1.920 0.596 0.584 0.909 0.727 CB 1.375 23 residues pruned to eliminate duplicates Z: 9 7.013 1.906 0.979 0.499 0.500 0.375 CB 1.317 9 residues pruned to eliminate duplicates Z: 19 20.390 1.938 0.482 0.637 0.944 0.500 N 1.558 19 residues pruned to eliminate duplicates Z: 19 22.687 2.022 0.571 0.634 0.944 0.611 CB 1.572 19 residues pruned to eliminate duplicates Z: 23 18.444 1.965 0.479 0.508 0.864 0.591 CB 1.553 23 residues pruned to eliminate duplicates Z: 21 19.941 1.930 0.528 0.567 0.950 0.600 CB 1.492 21 residues pruned to eliminate duplicates Z: 22 17.610 1.940 0.549 0.525 0.857 0.619 CB 1.456 22 residues pruned to eliminate duplicates Z: 22 13.622 1.861 0.429 0.409 0.857 0.476 CB 1.435 22 residues pruned to eliminate duplicates Z: 36 22.007 1.925 0.518 0.475 0.914 0.600 CB 1.428 36 residues pruned to eliminate duplicates Z: 32 21.450 2.009 0.395 0.529 0.871 0.548 CB 1.534 32 residues pruned to eliminate duplicates Z: 14 9.963 1.949 0.315 0.452 0.923 0.615 CB 1.226 14 residues pruned to eliminate duplicates Z: 14 13.787 2.039 0.413 0.449 0.846 0.615 CB 1.653 14 residues pruned to eliminate duplicates Z: 14 9.417 1.982 0.235 0.359 0.846 0.615 CB 1.468 14 residues pruned to eliminate duplicates Z: 12 12.559 2.053 0.403 0.401 1.000 0.636 N 1.460 12 residues pruned to eliminate duplicates Z: 13 8.208 1.993 0.175 0.360 0.917 0.583 CB 1.284 13 residues pruned to eliminate duplicates Z: 13 9.351 2.029 0.339 0.382 0.833 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 12 9.932 2.093 0.505 0.345 0.818 0.636 CB 1.374 12 residues pruned to eliminate duplicates Z: 12 8.592 2.009 0.259 0.415 0.909 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 13 8.046 2.045 0.259 0.278 0.917 0.583 CB 1.265 13 residues pruned to eliminate duplicates Z: 32 9.951 1.860 0.447 0.263 0.710 0.484 CB 1.227 32 residues pruned to eliminate duplicates Z: 19 10.217 1.938 0.368 0.345 0.833 0.556 CB 1.289 19 residues pruned to eliminate duplicates Z: 12 5.012 1.687 0.539 0.377 0.727 0.364 CB 0.912 12 residues pruned to eliminate duplicates Z: 20 10.070 1.783 0.396 0.394 0.895 0.526 CB 1.160 30 residues pruned to eliminate duplicates Z: 6 4.005 1.837 0.433 0.579 0.600 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 21 9.247 1.822 0.482 0.305 0.800 0.350 CB 1.190 21 residues pruned to eliminate duplicates Z: 11 14.639 1.846 0.798 0.766 1.000 0.700 CB 1.102 10 residues pruned to eliminate duplicates Z: 11 15.390 1.882 0.424 0.820 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates Z: 33 14.931 1.923 0.344 0.447 0.906 0.594 CB 1.190 30 residues pruned to eliminate duplicates Z: 12 17.228 1.797 0.571 0.824 1.000 0.818 N 1.390 14 residues pruned to eliminate duplicates Z: 12 13.972 1.865 0.400 0.731 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 10 7.510 1.928 0.656 0.571 0.667 0.444 N 1.098 10 residues pruned to eliminate duplicates Z: 9 11.217 2.057 0.770 0.648 0.750 0.500 CB 1.266 9 residues pruned to eliminate duplicates Z: 10 11.063 1.967 0.546 0.632 0.778 0.667 CB 1.377 9 residues pruned to eliminate duplicates Z: 9 11.918 2.060 0.708 0.618 0.750 0.625 N 1.428 9 residues pruned to eliminate duplicates Z: 6 6.187 1.852 0.204 0.420 1.000 0.400 CA 1.349 Z: 8 10.203 1.778 0.519 0.525 1.000 0.571 O 1.393 6 residues pruned to eliminate duplicates Z: 6 8.716 1.984 0.582 0.478 1.000 1.000 CB 1.269 6 residues pruned to eliminate duplicates Z: 9 9.715 1.945 0.495 0.335 1.000 0.375 CB 1.415 9 residues pruned to eliminate duplicates Z: 6 4.586 1.596 0.604 0.300 0.800 0.600 O 1.253 6 residues pruned to eliminate duplicates Z: 7 9.218 2.007 0.379 0.814 1.000 0.833 CB 1.035 7 residues pruned to eliminate duplicates Z: 10 7.560 1.827 0.507 0.546 0.889 0.667 CB 0.984 18 residues pruned to eliminate duplicates Z: 9 10.312 2.098 0.226 0.798 0.875 0.500 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 14.072 2.046 0.329 0.797 1.000 0.667 N 1.329 10 residues pruned to eliminate duplicates Z: 10 8.104 1.952 0.643 0.466 0.778 0.667 N 1.122 10 residues pruned to eliminate duplicates Z: 12 9.713 1.806 0.594 0.556 0.909 0.636 CB 1.060 12 residues pruned to eliminate duplicates Z: 7 14.571 2.126 0.585 0.897 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 13 8.380 1.815 0.616 0.540 0.833 0.667 N 0.952 13 residues pruned to eliminate duplicates Z: 11 14.302 1.951 0.764 0.722 1.000 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 14 5.740 1.760 0.717 0.522 0.769 0.385 N 0.670 14 residues pruned to eliminate duplicates Z: 18 14.741 1.889 0.501 0.651 0.941 0.647 N 1.164 16 residues pruned to eliminate duplicates Z: 16 19.178 1.906 0.339 0.907 1.000 0.733 CB 1.379 16 residues pruned to eliminate duplicates Z: 14 15.865 1.909 0.533 0.849 1.000 0.692 CB 1.114 15 residues pruned to eliminate duplicates Z: 17 16.553 1.850 0.589 0.680 0.938 0.625 CB 1.272 17 residues pruned to eliminate duplicates Z: 6 13.363 1.812 0.966 0.658 1.000 0.600 N 1.448 6 residues pruned to eliminate duplicates Z: 6 3.445 1.287 1.041 0.396 0.800 0.600 CB 0.818 6 residues pruned to eliminate duplicates Z: 13 9.106 1.778 0.932 0.476 0.833 0.583 CB 0.941 16 residues pruned to eliminate duplicates Z: 10 10.931 1.822 0.697 0.523 0.889 0.556 N 1.296 10 residues pruned to eliminate duplicates Z: 26 18.117 1.930 0.546 0.538 0.920 0.520 CB 1.272 26 residues pruned to eliminate duplicates Z: 12 9.043 1.746 0.841 0.573 0.727 0.545 CB 1.087 12 residues pruned to eliminate duplicates Z: 29 13.563 1.854 0.718 0.400 0.714 0.429 CB 1.251 29 residues pruned to eliminate duplicates Z: 27 20.956 1.882 0.647 0.597 0.885 0.577 CB 1.365 27 residues pruned to eliminate duplicates Z: 18 10.492 1.819 0.386 0.519 0.824 0.588 CB 1.202 18 residues pruned to eliminate duplicates Z: 30 22.446 1.842 0.831 0.582 0.931 0.621 N 1.227 36 residues pruned to eliminate duplicates Z: 7 7.376 1.801 0.622 0.680 0.667 0.667 N 1.310 7 residues pruned to eliminate duplicates Z: 10 4.023 1.514 0.394 0.336 0.889 0.222 CB 0.855 5 residues pruned to eliminate duplicates Z: 11 6.344 1.629 0.683 0.672 0.800 0.500 CB 0.780 Z: 9 5.122 1.710 0.490 0.674 0.750 0.375 CB 0.807 9 residues pruned to eliminate duplicates Z: 7 3.717 1.721 0.247 0.380 0.667 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 11 2.602 1.759 0.031 0.292 0.500 0.000 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 3.898 1.897 0.370 0.419 0.600 0.000 CB 1.216 Z: 6 3.929 1.563 0.143 0.710 0.800 0.400 CB 1.016 12 residues pruned to eliminate duplicates Z: 12 9.215 1.971 0.325 0.325 0.909 0.455 CB 1.419 13 residues pruned to eliminate duplicates Z: 12 7.797 1.700 0.629 0.575 0.636 0.182 CB 1.241 15 residues pruned to eliminate duplicates Z: 12 8.457 1.585 0.590 0.628 0.818 0.364 CB 1.097 12 residues pruned to eliminate duplicates Z: 12 11.361 1.991 0.482 0.269 1.000 0.364 N 1.510 12 residues pruned to eliminate duplicates Z: 15 12.224 1.861 0.543 0.420 1.000 0.571 CB 1.237 14 residues pruned to eliminate duplicates Z: 7 6.134 1.557 0.866 0.349 0.833 0.167 CA 1.218 7 residues pruned to eliminate duplicates Z: 15 13.009 1.838 0.613 0.460 0.929 0.500 CB 1.315 16 residues pruned to eliminate duplicates Z: 7 7.023 1.602 0.736 0.413 1.000 0.667 CA 1.130 7 residues pruned to eliminate duplicates Z: 23 10.091 1.710 0.655 0.352 0.864 0.500 CB 1.033 23 residues pruned to eliminate duplicates Z: 10 7.551 1.780 0.681 0.422 0.778 0.667 N 1.173 9 residues pruned to eliminate duplicates Z: 15 14.027 1.878 0.451 0.659 0.857 0.571 CB 1.385 17 residues pruned to eliminate duplicates Z: 13 20.401 1.965 0.493 0.846 1.000 0.750 CB 1.491 13 residues pruned to eliminate duplicates Z: 14 14.129 2.045 0.624 0.665 0.923 0.769 CB 1.098 14 residues pruned to eliminate duplicates Z: 22 17.574 1.928 0.584 0.588 0.905 0.571 CB 1.276 22 residues pruned to eliminate duplicates Z: 15 19.666 1.942 0.404 0.801 0.929 0.786 O 1.595 25 residues pruned to eliminate duplicates Z: 15 17.239 1.864 0.365 0.804 0.929 0.929 CB 1.495 15 residues pruned to eliminate duplicates Z: 24 18.705 1.942 0.570 0.571 0.913 0.565 CB 1.308 24 residues pruned to eliminate duplicates Z: 25 19.964 1.910 0.660 0.646 0.917 0.792 CB 1.224 16 residues pruned to eliminate duplicates Z: 16 26.440 1.915 0.658 0.867 1.000 0.800 CB 1.573 16 residues pruned to eliminate duplicates Z: 13 20.387 2.098 0.869 0.696 0.917 0.667 CB 1.369 13 residues pruned to eliminate duplicates Z: 24 22.230 1.967 0.676 0.572 1.000 0.609 CB 1.311 24 residues pruned to eliminate duplicates Z: 14 22.485 2.020 0.909 0.731 0.846 0.769 CB 1.552 14 residues pruned to eliminate duplicates Z: 12 7.728 1.857 0.909 0.270 0.727 0.455 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 6.883 1.884 0.476 0.409 0.727 0.182 CB 1.129 12 residues pruned to eliminate duplicates Z: 28 8.193 1.743 0.546 0.283 0.741 0.333 CB 1.009 17 residues pruned to eliminate duplicates Z: 6 2.950 1.313 0.589 0.351 1.000 0.400 N 0.743 6 residues pruned to eliminate duplicates Z: 8 6.745 1.935 0.588 0.725 1.000 0.857 CB 0.677 8 residues pruned to eliminate duplicates Z: 22 20.266 1.990 0.561 0.617 0.905 0.667 CB 1.409 22 residues pruned to eliminate duplicates Z: 23 20.483 1.937 0.630 0.674 0.955 0.591 CB 1.234 23 residues pruned to eliminate duplicates Z: 8 7.266 1.902 0.675 0.619 1.000 0.571 CB 0.771 8 residues pruned to eliminate duplicates Z: 16 9.696 1.754 0.678 0.331 0.933 0.533 CB 1.096 16 residues pruned to eliminate duplicates Z: 7 2.680 1.757 0.095 0.216 0.833 0.333 CB 0.953 Z: 12 6.201 1.737 0.408 0.761 0.818 0.455 CB 0.741 19 residues pruned to eliminate duplicates Z: 10 8.242 1.808 0.477 0.580 0.667 0.333 CB 1.430 11 residues pruned to eliminate duplicates Z: 11 8.532 1.775 0.504 0.730 0.800 0.500 CB 1.027 11 residues pruned to eliminate duplicates Z: 14 10.739 1.774 0.739 0.600 0.769 0.308 CB 1.141 13 residues pruned to eliminate duplicates Z: 8 10.582 1.877 0.652 0.793 0.857 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 20 12.568 1.753 0.549 0.496 0.842 0.579 CB 1.266 15 residues pruned to eliminate duplicates Z: 11 13.476 1.861 0.525 0.766 0.900 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 18 11.602 1.791 0.571 0.541 0.824 0.471 CB 1.167 18 residues pruned to eliminate duplicates Z: 16 15.830 1.784 0.648 0.643 0.933 0.533 N 1.304 16 residues pruned to eliminate duplicates Z: 13 12.999 1.896 0.519 0.607 0.833 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 15.152 1.891 0.614 0.639 1.000 0.700 CB 1.379 14 residues pruned to eliminate duplicates Z: 18 14.982 1.919 0.322 0.781 0.824 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 16 8.840 1.882 0.497 0.378 0.733 0.333 CB 1.259 16 residues pruned to eliminate duplicates Z: 17 17.386 1.981 0.573 0.661 0.875 0.688 CB 1.372 17 residues pruned to eliminate duplicates Z: 20 16.930 1.966 0.594 0.635 0.789 0.474 CB 1.383 20 residues pruned to eliminate duplicates Z: 21 15.385 1.885 0.332 0.691 0.850 0.550 CB 1.353 21 residues pruned to eliminate duplicates Z: 14 15.271 1.927 0.399 0.652 0.923 0.462 N 1.478 14 residues pruned to eliminate duplicates Z: 14 15.931 2.010 0.366 0.803 0.846 0.538 CB 1.460 14 residues pruned to eliminate duplicates Z: 13 15.183 2.017 0.386 0.853 0.917 0.750 CB 1.264 13 residues pruned to eliminate duplicates Z: 19 14.744 1.939 0.344 0.753 0.778 0.556 CB 1.369 19 residues pruned to eliminate duplicates Z: 14 18.605 2.066 0.499 0.904 0.923 0.769 CB 1.285 14 residues pruned to eliminate duplicates Z: 17 18.254 2.070 0.474 0.771 0.875 0.625 CB 1.345 17 residues pruned to eliminate duplicates Z: 16 16.424 1.980 0.502 0.721 0.933 0.600 CB 1.251 19 residues pruned to eliminate duplicates Z: 12 18.867 2.112 0.512 0.892 0.909 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 14 15.797 1.989 0.521 0.707 0.769 0.538 N 1.559 11 residues pruned to eliminate duplicates Z: 15 18.685 1.882 0.539 0.804 1.000 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 16 22.756 1.930 0.586 0.895 1.000 0.733 CB 1.376 16 residues pruned to eliminate duplicates Z: 19 16.969 1.954 0.442 0.762 0.833 0.722 CB 1.350 20 residues pruned to eliminate duplicates Z: 7 5.072 1.396 0.575 0.415 1.000 0.500 O 1.029 Z: 6 7.698 1.559 0.769 0.611 1.000 0.200 CB 1.124 6 residues pruned to eliminate duplicates Z: 9 14.182 1.742 0.647 0.862 1.000 0.875 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 16.649 1.758 1.032 0.786 0.875 0.750 N 1.465 9 residues pruned to eliminate duplicates Z: 10 9.561 1.660 0.432 0.832 0.889 0.556 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 15.465 1.677 0.597 0.880 1.000 0.778 CB 1.394 10 residues pruned to eliminate duplicates Z: 9 12.561 1.711 0.710 0.756 0.875 0.625 N 1.381 9 residues pruned to eliminate duplicates Z: 7 2.687 1.369 0.310 0.416 0.833 0.167 CB 0.802 7 residues pruned to eliminate duplicates Z: 6 4.226 1.431 0.525 0.700 0.800 0.200 CB 0.902 6 residues pruned to eliminate duplicates Z: 14 9.736 1.613 0.393 0.644 0.923 0.538 CB 1.138 14 residues pruned to eliminate duplicates Z: 11 9.633 1.930 0.422 0.424 1.000 0.600 CB 1.202 11 residues pruned to eliminate duplicates Z: 10 11.764 2.009 0.608 0.401 1.000 0.667 CB 1.347 14 residues pruned to eliminate duplicates Z: 6 5.638 1.787 1.037 0.419 0.800 0.600 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 7.401 2.101 0.476 0.342 0.833 0.333 CB 1.388 7 residues pruned to eliminate duplicates Z: 8 9.482 1.962 0.594 0.396 0.857 0.429 CB 1.492 Z: 11 6.749 1.573 0.322 0.766 0.800 0.700 CB 1.013 8 residues pruned to eliminate duplicates Z: 11 8.682 1.621 0.465 0.800 0.800 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 10 4.972 1.679 0.107 0.550 0.778 0.556 CB 1.092 10 residues pruned to eliminate duplicates Z: 6 4.802 1.778 0.149 0.658 0.800 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 12 4.368 1.531 0.361 0.434 0.727 0.636 CB 0.930 12 residues pruned to eliminate duplicates Z: 8 4.743 1.696 0.249 0.507 0.857 0.286 CB 0.980 8 residues pruned to eliminate duplicates Z: 7 3.211 1.807 0.136 0.485 0.833 0.500 CB 0.778 7 residues pruned to eliminate duplicates Z: 11 14.408 1.781 0.721 0.804 0.900 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 12 17.628 1.782 0.885 0.799 1.000 0.636 CB 1.218 17 residues pruned to eliminate duplicates Z: 13 16.962 1.778 0.744 0.842 1.000 0.750 CB 1.177 12 residues pruned to eliminate duplicates Z: 12 15.297 1.764 0.955 0.887 1.000 0.909 CB 0.965 12 residues pruned to eliminate duplicates Z: 12 13.018 1.652 0.875 0.778 1.000 0.636 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 3.861 1.460 0.528 0.506 1.000 0.400 CB 0.770 6 residues pruned to eliminate duplicates Z: 24 19.287 2.008 0.276 0.640 0.913 0.696 CB 1.507 24 residues pruned to eliminate duplicates Z: 20 22.195 2.052 0.387 0.644 1.000 0.895 CB 1.565 20 residues pruned to eliminate duplicates Z: 17 12.234 1.903 0.372 0.561 0.875 0.562 CB 1.261 17 residues pruned to eliminate duplicates Z: 17 18.518 2.058 0.526 0.597 0.938 0.812 CB 1.432 17 residues pruned to eliminate duplicates Z: 18 24.863 2.156 0.561 0.655 1.000 0.941 CB 1.552 18 residues pruned to eliminate duplicates Z: 21 20.950 2.063 0.390 0.602 1.000 0.700 CB 1.482 21 residues pruned to eliminate duplicates Z: 18 24.204 2.119 0.650 0.579 1.000 0.824 N 1.556 18 residues pruned to eliminate duplicates Z: 14 17.790 2.124 0.516 0.575 1.000 0.923 CB 1.426 14 residues pruned to eliminate duplicates Z: 15 12.824 2.126 0.387 0.491 0.929 0.857 CB 1.263 15 residues pruned to eliminate duplicates Z: 20 24.900 2.057 0.563 0.641 1.000 0.789 N 1.558 20 residues pruned to eliminate duplicates Z: 18 20.421 2.084 0.516 0.540 1.000 0.706 CB 1.506 18 residues pruned to eliminate duplicates Z: 19 22.352 2.078 0.527 0.633 1.000 0.778 CB 1.466 19 residues pruned to eliminate duplicates Z: 19 22.073 2.114 0.535 0.655 0.944 0.667 N 1.469 19 residues pruned to eliminate duplicates Z: 27 20.858 1.898 0.560 0.550 0.923 0.692 CB 1.425 27 residues pruned to eliminate duplicates Z: 19 22.915 2.102 0.593 0.617 0.944 0.722 N 1.529 19 residues pruned to eliminate duplicates Z: 23 26.736 2.052 0.498 0.692 1.000 0.864 N 1.556 23 residues pruned to eliminate duplicates Z: 23 26.615 2.056 0.623 0.656 1.000 0.818 CB 1.470 24 residues pruned to eliminate duplicates Z: 8 6.459 1.622 0.478 0.822 1.000 1.000 CB 0.770 8 residues pruned to eliminate duplicates Z: 24 26.601 2.019 0.760 0.666 1.000 0.652 CB 1.339 24 residues pruned to eliminate duplicates Z: 23 28.774 2.053 0.772 0.655 1.000 0.727 CB 1.459 23 residues pruned to eliminate duplicates Z: 25 24.316 2.007 0.558 0.648 0.958 0.833 CB 1.443 25 residues pruned to eliminate duplicates Z: 23 24.317 2.074 0.592 0.660 1.000 0.818 CB 1.353 23 residues pruned to eliminate duplicates Z: 6 3.267 1.507 0.228 0.395 0.800 0.400 CB 1.104 379 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 6 E: 15 F: 8 G: 9 H: 8 I: 21 J: 11 K: 16 L: 19 M: 49 N: 8 O: 12 P: 31 Q: 23 R: 20 S: 15 T: 20 U: 6 V: 10 W: 7 X: 13 Y: 31 CC for partial structure against native data = 26.64 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.583, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.726 for dens.mod. cycle 3 = 0.300, Contrast = 0.786, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.794, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.794, Connect. = 0.737 for dens.mod. cycle 6 = 0.300, Contrast = 0.796, Connect. = 0.739 for dens.mod. cycle 7 = 0.300, Contrast = 0.793, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2897 peaks > 0.5 sigma used to seed fragment search Space for about 1287 unique residues taking solvent into account 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.406 2.006 0.407 0.914 1.000 1.000 CB 1.621 B: 15 16.556 1.880 0.341 0.892 1.000 0.857 CB 1.261 C: 7 5.410 1.605 0.447 0.782 0.833 0.667 CB 0.890 D: 7 4.483 1.784 0.793 0.819 1.000 0.833 CB 0.434 E: 16 21.379 1.948 0.405 0.903 1.000 0.867 CB 1.438 10 residues pruned to eliminate duplicates F: 11 19.115 1.919 0.631 0.863 1.000 1.000 CB 1.416 G: 13 18.794 1.905 0.714 0.851 1.000 0.667 CB 1.229 H: 7 6.477 1.728 0.268 0.518 0.833 0.833 O 1.423 I: 15 24.952 1.898 0.608 0.923 1.000 0.857 CB 1.535 15 residues pruned to eliminate duplicates J: 22 14.969 1.911 0.453 0.581 0.810 0.619 CB 1.344 22 residues pruned to eliminate duplicates K: 18 15.725 1.915 0.282 0.908 0.941 0.882 CB 1.172 13 residues pruned to eliminate duplicates L: 10 19.884 2.157 0.508 0.887 1.000 0.889 CB 1.469 10 residues pruned to eliminate duplicates M: 7 6.717 2.072 0.262 0.501 0.833 0.500 CB 1.256 N: 7 5.243 1.803 0.518 0.590 0.833 0.667 CB 0.860 O: 24 25.605 2.029 0.580 0.705 1.000 0.826 CB 1.382 15 residues pruned to eliminate duplicates P: 11 4.033 1.458 0.392 0.389 0.600 0.400 CB 1.179 11 residues pruned to eliminate duplicates Q: 9 17.710 2.093 0.484 0.887 0.875 0.750 N 1.662 9 residues pruned to eliminate duplicates R: 14 12.285 1.736 0.711 0.447 1.000 0.615 N 1.211 S: 12 15.391 1.807 0.668 0.795 1.000 0.636 CB 1.188 11 residues pruned to eliminate duplicates T: 6 3.804 1.474 0.447 0.474 0.800 0.600 CB 1.023 U: 13 10.797 1.626 0.450 0.773 0.833 0.667 N 1.246 V: 8 5.207 1.815 0.330 0.761 0.857 0.714 CB 0.754 W: 16 23.345 2.038 0.487 0.857 1.000 0.933 CB 1.466 16 residues pruned to eliminate duplicates X: 10 6.003 1.847 0.291 0.439 0.778 0.556 CB 1.149 Y: 9 10.352 1.928 0.617 0.825 0.875 0.750 CB 1.013 Z: 17 17.194 1.900 0.325 0.890 1.000 0.688 CB 1.228 18 residues pruned to eliminate duplicates Z: 7 5.073 1.940 0.679 0.390 0.833 0.667 CB 0.857 7 residues pruned to eliminate duplicates Z: 9 9.478 2.046 -0.080 0.887 1.000 1.000 CB 1.283 8 residues pruned to eliminate duplicates 6 1.644 1.746 0.068 0.770 0.800 0.600 CB 0.388 ? Z: 13 23.664 1.943 0.689 0.890 1.000 1.000 CB 1.497 Z: 9 3.762 1.875 0.713 0.889 1.000 0.875 CB 0.298 Z: 6 8.921 1.728 0.627 0.844 1.000 1.000 N 1.056 Z: 7 9.000 2.078 0.251 0.857 1.000 0.833 CB 1.042 Z: 10 5.645 1.712 0.611 0.755 0.778 0.667 CB 0.699 Z: 9 8.611 1.951 0.227 0.677 0.875 0.750 CB 1.234 Z: 14 12.619 1.836 0.318 0.860 0.846 0.769 O 1.256 Z: 15 18.730 1.896 0.358 0.874 1.000 0.643 CB 1.414 15 residues pruned to eliminate duplicates Z: 12 26.362 2.063 0.717 0.853 1.000 0.818 N 1.659 13 residues pruned to eliminate duplicates Z: 6 5.651 1.537 0.761 0.593 0.800 0.600 N 1.068 6 residues pruned to eliminate duplicates Z: 10 14.543 1.888 0.570 0.902 0.889 0.778 CB 1.313 13 residues pruned to eliminate duplicates Z: 7 2.994 1.560 0.443 0.315 0.833 0.333 CB 0.799 Z: 9 13.945 2.079 0.200 0.870 1.000 0.875 CB 1.443 9 residues pruned to eliminate duplicates Z: 14 14.167 1.640 0.455 0.840 1.000 0.615 N 1.230 13 residues pruned to eliminate duplicates Z: 8 6.514 1.797 0.377 0.865 1.000 0.571 CB 0.729 Z: 7 8.254 1.781 0.171 0.866 1.000 1.000 O 1.183 6 residues pruned to eliminate duplicates Z: 8 10.088 1.643 0.518 0.872 1.000 1.000 N 1.114 Z: 10 6.646 1.753 0.467 0.624 0.778 0.667 CB 0.986 Z: 10 9.452 1.767 0.080 0.906 1.000 0.889 CB 1.175 Z: 12 5.463 1.736 0.277 0.318 0.727 0.455 CB 1.249 Z: 16 21.849 1.841 0.711 0.888 1.000 0.933 CB 1.290 16 residues pruned to eliminate duplicates Z: 7 6.597 1.962 0.405 0.838 1.000 0.833 CB 0.730 Z: 13 16.640 1.947 0.575 0.884 0.833 0.833 CB 1.358 13 residues pruned to eliminate duplicates Z: 11 16.094 1.885 0.741 0.812 0.900 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 15 25.948 2.031 0.899 0.921 0.929 0.786 CB 1.362 15 residues pruned to eliminate duplicates Z: 12 9.690 1.760 0.473 0.782 1.000 0.636 CB 0.879 Z: 15 12.265 1.798 0.482 0.785 0.929 0.857 CB 1.031 15 residues pruned to eliminate duplicates Z: 7 4.034 1.467 0.284 0.378 0.833 0.667 CB 1.195 Z: 8 9.039 1.596 0.375 0.868 1.000 0.857 N 1.139 8 residues pruned to eliminate duplicates Z: 6 7.912 1.834 0.272 0.800 1.000 0.600 N 1.166 Z: 6 4.123 1.945 0.349 0.845 1.000 0.800 CB 0.522 6 residues pruned to eliminate duplicates Z: 17 19.790 1.938 0.430 0.886 1.000 0.812 CB 1.287 17 residues pruned to eliminate duplicates Z: 6 4.155 1.910 0.955 0.447 0.600 0.600 CB 0.876 7 residues pruned to eliminate duplicates Z: 15 15.104 1.802 0.652 0.850 0.929 0.786 CB 1.082 27 residues pruned to eliminate duplicates Z: 11 14.027 1.906 0.196 0.914 1.000 1.000 O 1.376 11 residues pruned to eliminate duplicates Z: 7 3.632 1.824 0.702 0.832 1.000 0.833 CB 0.359 7 residues pruned to eliminate duplicates Z: 6 4.713 1.711 0.627 0.860 1.000 0.800 CB 0.556 Z: 27 20.560 1.971 0.544 0.569 0.962 0.577 CB 1.290 13 residues pruned to eliminate duplicates Z: 7 6.263 1.831 0.406 0.365 0.833 0.500 CB 1.378 Z: 10 15.265 1.850 0.905 0.806 0.889 0.667 N 1.244 8 residues pruned to eliminate duplicates Z: 10 13.236 1.642 0.684 0.809 1.000 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 7 5.705 1.719 0.452 0.734 1.000 1.000 CB 0.756 Z: 15 19.419 1.993 0.504 0.901 0.929 0.929 CB 1.331 15 residues pruned to eliminate duplicates Z: 6 10.078 1.947 0.807 0.600 0.800 0.800 N 1.455 6 residues pruned to eliminate duplicates Z: 13 17.990 1.995 0.588 0.902 1.000 0.833 CB 1.169 10 residues pruned to eliminate duplicates Z: 22 18.110 1.904 0.499 0.625 0.952 0.571 CB 1.292 22 residues pruned to eliminate duplicates Z: 11 6.625 1.890 0.318 0.446 0.800 0.600 CB 1.112 10 residues pruned to eliminate duplicates Z: 9 9.987 1.820 0.415 0.788 1.000 0.625 CB 1.064 Z: 13 16.959 1.771 0.692 0.874 1.000 0.500 CB 1.189 13 residues pruned to eliminate duplicates Z: 7 3.024 1.472 0.355 0.205 0.833 0.167 N 1.053 Z: 12 4.978 1.661 0.576 0.274 0.727 0.545 CB 1.019 Z: 7 5.737 1.729 0.100 0.567 0.833 0.500 O 1.384 Z: 16 10.016 1.680 0.234 0.787 0.867 0.600 CB 1.119 14 residues pruned to eliminate duplicates Z: 6 3.900 1.708 -0.272 0.628 1.000 0.400 CB 1.245 Z: 10 8.477 1.906 0.597 0.512 0.889 0.889 CB 1.031 11 residues pruned to eliminate duplicates Z: 13 7.393 1.705 0.501 0.408 0.833 0.583 CB 1.103 12 residues pruned to eliminate duplicates Z: 14 8.135 1.884 0.525 0.438 0.923 0.385 CB 0.907 14 residues pruned to eliminate duplicates Z: 11 12.090 1.832 0.158 0.894 1.000 0.900 CB 1.293 11 residues pruned to eliminate duplicates Z: 7 10.077 1.677 0.793 0.797 0.833 0.667 N 1.266 7 residues pruned to eliminate duplicates Z: 8 7.788 1.764 0.079 0.873 1.000 0.857 CB 1.127 Z: 15 11.537 1.859 0.680 0.431 0.929 0.357 CB 1.141 15 residues pruned to eliminate duplicates Z: 11 8.999 1.697 0.136 0.866 1.000 0.800 CB 1.081 9 residues pruned to eliminate duplicates Z: 20 17.252 1.764 0.380 0.832 1.000 0.737 CB 1.221 20 residues pruned to eliminate duplicates Z: 9 10.378 2.016 0.662 0.482 0.875 0.750 CB 1.274 10 residues pruned to eliminate duplicates Z: 8 5.707 1.795 0.497 0.475 0.714 0.429 CB 1.152 6 residues pruned to eliminate duplicates Z: 16 15.211 1.703 0.539 0.730 1.000 0.533 CB 1.219 16 residues pruned to eliminate duplicates Z: 11 6.980 1.924 0.613 0.408 0.700 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 16 7.720 1.701 0.252 0.454 0.933 0.600 CB 1.051 18 residues pruned to eliminate duplicates Z: 6 3.281 1.665 0.204 0.492 1.000 0.600 CB 0.738 Z: 11 8.531 1.796 0.090 0.847 0.900 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 23 16.027 1.856 0.558 0.495 0.955 0.636 CB 1.244 23 residues pruned to eliminate duplicates Z: 7 2.261 1.205 0.585 0.409 0.667 0.333 CB 0.797 Z: 12 7.883 1.724 0.280 0.758 0.909 0.545 CB 0.942 11 residues pruned to eliminate duplicates Z: 11 4.330 1.660 0.267 0.229 0.700 0.400 CB 1.275 Z: 6 7.467 1.703 0.418 0.795 1.000 1.000 CB 1.068 Z: 8 6.429 1.806 0.306 0.622 0.857 0.714 CB 1.072 6 residues pruned to eliminate duplicates Z: 8 2.386 1.414 0.549 0.313 0.571 0.286 N 0.886 Z: 7 13.086 1.681 1.119 0.817 0.833 0.500 N 1.367 7 residues pruned to eliminate duplicates Z: 10 12.250 1.681 0.319 0.910 1.000 1.000 O 1.305 Z: 11 7.478 1.892 0.338 0.883 1.000 1.000 CB 0.675 9 residues pruned to eliminate duplicates Z: 9 10.794 1.800 0.681 0.821 0.875 0.500 N 1.091 9 residues pruned to eliminate duplicates Z: 6 4.105 1.622 0.488 0.461 0.600 0.400 CB 1.319 6 residues pruned to eliminate duplicates Z: 12 5.311 1.680 0.666 0.313 0.636 0.364 CB 1.106 Z: 11 6.549 1.766 0.641 0.737 1.000 1.000 CB 0.578 Z: 13 15.716 2.021 0.497 0.544 1.000 0.833 CB 1.437 22 residues pruned to eliminate duplicates Z: 8 10.264 1.626 0.515 0.770 1.000 0.714 O 1.240 8 residues pruned to eliminate duplicates Z: 8 8.140 1.636 0.509 0.854 0.857 0.714 N 1.074 8 residues pruned to eliminate duplicates Z: 7 3.886 1.438 0.427 0.535 0.667 0.333 CB 1.121 Z: 7 3.589 1.646 0.236 0.674 1.000 0.333 CB 0.614 6 residues pruned to eliminate duplicates Z: 15 27.936 2.058 0.718 0.894 1.000 1.000 CB 1.515 15 residues pruned to eliminate duplicates 6 1.287 1.911 0.339 0.814 1.000 1.000 CB 0.171 ? Z: 11 7.123 1.566 0.366 0.457 1.000 0.600 CB 1.100 8 residues pruned to eliminate duplicates Z: 16 17.796 1.848 0.543 0.877 1.000 0.867 CB 1.170 15 residues pruned to eliminate duplicates Z: 11 9.276 1.885 0.385 0.460 0.900 0.600 N 1.301 11 residues pruned to eliminate duplicates Z: 7 6.125 1.897 -0.073 0.889 1.000 1.000 CB 1.024 Z: 9 9.048 1.897 0.451 0.568 0.875 0.500 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 7.563 1.938 0.870 0.841 1.000 0.800 CB 0.696 6 residues pruned to eliminate duplicates Z: 8 8.772 1.844 0.943 0.537 0.857 0.714 CB 1.042 9 residues pruned to eliminate duplicates Z: 11 9.679 1.658 0.277 0.829 1.000 0.700 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 2.178 1.875 0.116 0.651 0.800 0.200 CB 0.505 Z: 7 9.225 1.731 0.359 0.883 1.000 0.833 CB 1.157 10 residues pruned to eliminate duplicates Z: 13 23.969 1.984 0.813 0.880 0.917 0.667 N 1.521 13 residues pruned to eliminate duplicates Z: 6 4.547 1.626 0.494 0.712 0.800 0.800 CB 0.864 Z: 16 11.259 1.802 0.511 0.756 0.867 0.533 CB 0.981 16 residues pruned to eliminate duplicates Z: 10 7.950 1.699 -0.019 0.886 0.889 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 13 20.296 1.844 0.753 0.839 1.000 0.583 N 1.353 13 residues pruned to eliminate duplicates Z: 16 12.739 1.949 0.360 0.369 0.933 0.733 N 1.530 16 residues pruned to eliminate duplicates Z: 6 7.971 1.873 0.338 0.857 1.000 1.000 CB 1.049 7 residues pruned to eliminate duplicates Z: 11 3.196 1.366 0.373 0.289 0.700 0.200 CB 0.977 Z: 16 19.484 1.817 0.606 0.874 1.000 0.733 CB 1.254 16 residues pruned to eliminate duplicates Z: 6 5.657 1.543 0.647 0.853 1.000 0.800 N 0.736 5 residues pruned to eliminate duplicates Z: 10 6.156 1.766 0.477 0.786 0.889 0.667 CB 0.688 Z: 12 7.356 1.783 0.490 0.379 0.727 0.273 CB 1.306 20 residues pruned to eliminate duplicates Z: 12 10.285 1.750 0.118 0.901 1.000 1.000 CB 1.132 12 residues pruned to eliminate duplicates Z: 14 7.298 1.748 0.414 0.414 0.923 0.615 CB 0.971 4 residues pruned to eliminate duplicates Z: 8 6.979 1.677 0.525 0.735 0.857 0.714 CB 0.974 7 residues pruned to eliminate duplicates Z: 7 3.072 1.513 0.425 0.341 0.667 0.167 N 1.038 Z: 7 3.521 1.568 0.018 0.382 0.833 0.500 CB 1.227 Z: 11 10.914 1.887 0.506 0.901 1.000 0.800 CB 0.867 7 residues pruned to eliminate duplicates Z: 13 5.103 1.487 0.409 0.276 0.833 0.250 CB 1.088 Z: 9 10.387 1.763 0.442 0.886 1.000 1.000 N 1.042 9 residues pruned to eliminate duplicates Z: 6 8.876 1.751 0.597 0.513 1.000 0.800 N 1.402 Z: 6 3.366 2.131 0.362 0.400 0.400 0.400 CB 1.439 6 residues pruned to eliminate duplicates Z: 9 3.552 1.487 0.338 0.260 0.625 0.375 CB 1.329 Z: 6 2.785 1.720 0.159 0.407 0.600 0.200 CB 1.148 6 residues pruned to eliminate duplicates Z: 7 4.465 1.755 0.731 0.813 1.000 0.833 CB 0.457 Z: 9 9.528 1.561 0.555 0.762 0.875 0.750 N 1.257 9 residues pruned to eliminate duplicates Z: 6 9.461 1.775 0.437 0.878 1.000 0.800 CB 1.204 Z: 6 4.289 1.731 0.816 0.305 0.800 0.600 N 0.947 Z: 6 3.494 1.609 0.199 0.464 0.800 0.400 N 1.051 Z: 13 12.001 1.658 0.627 0.811 0.833 0.667 CB 1.175 13 residues pruned to eliminate duplicates Z: 7 5.458 1.510 0.443 0.460 1.000 0.667 C 1.064 Z: 8 4.861 1.818 0.391 0.749 1.000 0.857 CB 0.582 Z: 14 21.155 2.044 0.620 0.929 0.923 0.846 CB 1.344 14 residues pruned to eliminate duplicates 6 1.702 1.548 -0.038 0.455 0.600 0.600 CB 0.892 ? Z: 9 8.039 1.613 0.144 0.831 1.000 0.750 O 1.157 9 residues pruned to eliminate duplicates Z: 11 6.607 1.773 0.307 0.816 0.900 0.700 CB 0.761 Z: 8 2.919 2.001 -0.002 0.884 1.000 0.857 CB 0.399 Z: 7 6.106 1.597 0.854 0.684 0.833 0.500 CB 0.853 6 residues pruned to eliminate duplicates Z: 14 17.741 1.927 0.660 0.827 0.923 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 7 4.373 1.938 0.211 0.818 0.833 0.500 CB 0.693 Z: 6 5.205 1.712 1.195 0.278 0.800 0.600 CB 0.995 Z: 12 3.475 1.801 0.748 0.503 0.636 0.273 CB 0.522 6 residues pruned to eliminate duplicates Z: 14 9.911 1.673 0.203 0.858 0.923 0.769 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 3.056 1.636 0.022 0.496 0.625 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 10 4.343 1.672 0.086 0.303 0.778 0.444 CB 1.276 Z: 8 10.880 1.570 0.589 0.869 1.000 1.000 O 1.204 8 residues pruned to eliminate duplicates Z: 17 15.450 1.859 0.424 0.670 0.875 0.750 CB 1.425 17 residues pruned to eliminate duplicates Z: 12 6.642 1.905 0.163 0.840 1.000 1.000 CB 0.674 8 residues pruned to eliminate duplicates Z: 8 10.619 1.580 0.567 0.807 1.000 0.857 O 1.240 8 residues pruned to eliminate duplicates Z: 6 2.762 1.259 0.485 0.819 0.600 0.400 CB 0.835 Z: 11 6.692 1.501 0.322 0.690 1.000 0.700 CB 0.896 9 residues pruned to eliminate duplicates Z: 6 2.320 1.384 0.567 0.297 0.600 0.400 C 1.001 Z: 8 3.588 1.389 0.619 0.322 0.714 0.286 O 1.027 Z: 7 8.179 1.610 0.309 0.668 1.000 0.833 N 1.357 7 residues pruned to eliminate duplicates Z: 10 6.865 1.877 0.295 0.318 0.778 0.333 CB 1.479 10 residues pruned to eliminate duplicates Z: 11 13.220 1.815 0.336 0.884 1.000 0.900 CB 1.245 14 residues pruned to eliminate duplicates 8 0.794 1.191 0.511 0.254 1.000 0.714 CB 0.221 ? Z: 7 7.354 1.452 0.761 0.776 1.000 0.833 N 0.920 Z: 7 4.960 1.524 0.596 0.389 0.833 0.500 CB 1.124 Z: 6 2.391 1.499 0.482 0.568 0.400 0.400 N 1.127 Z: 12 18.903 1.938 0.417 0.879 1.000 1.000 O 1.505 12 residues pruned to eliminate duplicates 6 1.099 1.195 0.280 0.144 0.600 0.400 CB 0.832 ? Z: 6 4.252 1.619 0.428 0.327 0.800 0.400 CB 1.244 Z: 26 10.928 1.733 0.487 0.397 0.840 0.360 CB 1.125 22 residues pruned to eliminate duplicates Z: 9 3.231 1.244 0.323 0.285 0.875 0.625 CB 1.009 Z: 6 5.747 1.584 0.772 0.506 0.800 0.400 CB 1.138 6 residues pruned to eliminate duplicates Z: 10 6.315 1.553 0.621 0.330 1.000 0.333 CB 1.007 10 residues pruned to eliminate duplicates Z: 10 8.120 1.941 0.306 0.911 1.000 1.000 CB 0.757 10 residues pruned to eliminate duplicates Z: 8 2.657 1.526 0.234 0.516 0.714 0.571 CB 0.735 8 residues pruned to eliminate duplicates Z: 7 3.800 1.867 0.501 0.394 0.833 0.500 CB 0.743 7 residues pruned to eliminate duplicates Z: 8 4.059 1.283 0.477 0.626 1.000 0.571 CB 0.719 Z: 10 5.602 1.601 0.272 0.468 1.000 0.444 CB 0.948 4 residues pruned to eliminate duplicates Z: 8 5.885 1.593 0.492 0.318 0.857 0.571 N 1.335 Z: 7 2.329 1.367 0.073 0.407 0.667 0.667 N 1.072 7 residues pruned to eliminate duplicates Z: 8 6.521 1.524 0.601 0.512 0.857 0.286 CB 1.164 Z: 6 3.958 1.645 0.330 0.574 1.000 1.000 CB 0.753 Z: 8 3.761 1.790 0.038 0.589 0.857 0.571 CB 0.819 6 residues pruned to eliminate duplicates Z: 20 6.781 1.688 0.413 0.277 0.842 0.474 CB 0.997 20 residues pruned to eliminate duplicates Z: 9 4.936 1.321 0.812 0.637 0.625 0.500 CB 1.026 Z: 14 23.093 2.042 0.528 0.908 0.923 0.846 CB 1.580 14 residues pruned to eliminate duplicates Z: 19 12.406 1.829 0.378 0.553 0.944 0.611 CB 1.167 19 residues pruned to eliminate duplicates Z: 7 4.799 1.642 0.481 0.365 0.833 0.833 O 1.118 Z: 13 12.211 1.719 0.349 0.836 1.000 0.667 CB 1.137 13 residues pruned to eliminate duplicates Z: 9 5.151 1.514 0.452 0.387 0.875 0.500 CB 1.068 Z: 7 2.744 1.417 0.352 0.264 0.667 0.500 CB 1.148 6 1.408 1.099 0.211 0.299 0.600 0.400 O 0.987 ? Using tripeptides from previous cycle as seeds Z: 15 13.129 1.792 0.642 0.623 1.000 0.786 CB 1.062 24 residues pruned to eliminate duplicates Z: 8 12.026 1.713 0.430 0.910 1.000 1.000 N 1.316 Z: 9 12.470 1.556 0.738 0.877 1.000 0.750 N 1.184 8 residues pruned to eliminate duplicates Z: 8 11.964 1.703 0.428 0.871 1.000 0.857 N 1.356 8 residues pruned to eliminate duplicates Z: 15 15.194 1.781 0.591 0.678 1.000 0.857 CB 1.216 30 residues pruned to eliminate duplicates Z: 8 9.406 1.805 0.115 0.873 1.000 0.857 N 1.286 8 residues pruned to eliminate duplicates Z: 9 8.076 1.798 0.358 0.781 1.000 0.875 N 0.913 9 residues pruned to eliminate duplicates Z: 6 9.405 1.794 0.345 0.824 1.000 0.800 CB 1.316 8 residues pruned to eliminate duplicates Z: 11 8.869 1.760 0.217 0.875 1.000 0.800 CB 0.952 11 residues pruned to eliminate duplicates Z: 9 10.597 1.780 0.127 0.848 1.000 0.875 CB 1.385 9 residues pruned to eliminate duplicates Z: 9 6.234 1.815 0.454 0.275 0.750 0.375 CB 1.436 16 residues pruned to eliminate duplicates Z: 8 4.346 1.791 0.365 0.366 0.571 0.286 CB 1.358 8 residues pruned to eliminate duplicates Z: 16 11.520 1.863 0.256 0.616 0.933 0.733 CB 1.221 13 residues pruned to eliminate duplicates Z: 6 2.352 1.558 0.677 0.100 0.800 0.400 CB 0.839 Z: 12 10.343 1.485 0.434 0.876 1.000 0.545 O 1.064 11 residues pruned to eliminate duplicates Z: 9 13.117 1.647 0.568 0.872 1.000 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 12 10.837 1.725 0.718 0.458 0.909 0.455 N 1.266 12 residues pruned to eliminate duplicates Z: 16 11.565 1.670 0.671 0.586 0.867 0.467 CB 1.137 9 residues pruned to eliminate duplicates Z: 10 12.480 1.578 0.599 0.888 1.000 0.667 O 1.187 10 residues pruned to eliminate duplicates Z: 18 12.590 1.617 0.488 0.711 0.882 0.529 CB 1.188 13 residues pruned to eliminate duplicates Z: 15 18.944 1.657 0.680 0.883 1.000 0.643 CB 1.315 23 residues pruned to eliminate duplicates Z: 9 10.118 1.598 0.738 0.853 0.750 0.500 N 1.269 9 residues pruned to eliminate duplicates Z: 7 4.757 1.716 0.588 0.714 0.667 0.500 N 0.881 7 residues pruned to eliminate duplicates Z: 10 6.376 1.656 0.295 0.654 0.889 0.556 N 0.966 10 residues pruned to eliminate duplicates Z: 8 9.067 1.621 0.715 0.740 0.857 0.714 N 1.160 8 residues pruned to eliminate duplicates Z: 11 7.717 1.803 0.360 0.550 0.900 0.700 CB 1.054 Z: 9 12.713 1.859 0.325 0.864 1.000 0.875 CB 1.338 16 residues pruned to eliminate duplicates Z: 8 13.169 1.961 0.450 0.823 1.000 0.857 N 1.324 8 residues pruned to eliminate duplicates Z: 6 2.474 1.648 0.630 0.413 0.600 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 7 2.796 1.553 0.695 0.181 0.667 0.500 CB 0.955 4 residues pruned to eliminate duplicates Z: 6 6.736 1.737 -0.075 0.797 1.000 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 10 5.578 1.755 0.085 0.471 0.889 0.556 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 6.484 1.685 0.270 0.676 1.000 0.750 CB 0.911 10 residues pruned to eliminate duplicates Z: 9 10.135 1.805 0.262 0.826 1.000 0.875 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 8.859 1.847 0.405 0.762 0.857 0.857 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 6.877 1.719 0.339 0.443 0.900 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 10.388 1.924 0.487 0.596 1.000 0.625 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 4.947 1.880 0.139 0.552 0.800 0.800 CB 1.228 6 residues pruned to eliminate duplicates Z: 10 6.018 1.703 0.455 0.495 0.778 0.778 CB 1.047 11 residues pruned to eliminate duplicates Z: 6 10.619 1.834 0.625 0.753 1.000 0.600 CB 1.272 7 residues pruned to eliminate duplicates Z: 6 10.555 1.704 0.490 0.762 1.000 0.800 CA 1.473 6 residues pruned to eliminate duplicates Z: 11 9.458 1.621 0.573 0.496 1.000 0.900 CB 1.178 9 residues pruned to eliminate duplicates Z: 13 9.903 1.638 0.223 0.859 0.917 0.667 CB 1.146 12 residues pruned to eliminate duplicates Z: 13 14.656 1.638 0.573 0.860 1.000 0.833 CB 1.208 13 residues pruned to eliminate duplicates Z: 13 10.052 1.663 0.524 0.743 0.917 0.750 CB 1.005 13 residues pruned to eliminate duplicates Z: 18 17.895 1.746 0.894 0.761 0.941 0.824 CB 1.106 15 residues pruned to eliminate duplicates Z: 12 12.215 1.689 0.645 0.799 0.909 0.727 CB 1.122 11 residues pruned to eliminate duplicates Z: 10 13.033 1.798 0.400 0.885 1.000 1.000 CB 1.246 10 residues pruned to eliminate duplicates Z: 10 10.990 1.782 0.632 0.766 0.889 0.889 CB 1.119 10 residues pruned to eliminate duplicates Z: 7 6.908 1.729 0.446 0.695 0.833 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 8 7.558 1.787 0.396 0.557 0.857 0.429 CB 1.263 8 residues pruned to eliminate duplicates Z: 11 10.694 1.680 0.740 0.581 0.800 0.600 N 1.338 11 residues pruned to eliminate duplicates Z: 17 13.672 1.727 0.416 0.638 0.875 0.688 CB 1.404 15 residues pruned to eliminate duplicates Z: 14 14.653 1.627 0.645 0.820 1.000 0.769 CB 1.151 14 residues pruned to eliminate duplicates Z: 18 10.687 1.738 0.356 0.634 0.941 0.765 CB 1.030 18 residues pruned to eliminate duplicates Z: 17 15.301 1.834 0.392 0.719 1.000 0.875 CB 1.229 17 residues pruned to eliminate duplicates Z: 18 10.192 1.708 0.513 0.558 0.882 0.706 CB 1.025 18 residues pruned to eliminate duplicates Z: 18 10.084 1.736 0.453 0.554 0.882 0.529 CB 1.042 18 residues pruned to eliminate duplicates Z: 6 7.357 1.763 0.718 0.636 0.800 0.800 CB 1.196 Z: 6 3.155 1.683 0.363 0.379 1.000 0.400 CB 0.700 6 residues pruned to eliminate duplicates Z: 9 5.986 1.590 0.480 0.396 0.875 0.625 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 6.079 1.610 0.859 0.295 0.800 0.600 CA 1.428 11 residues pruned to eliminate duplicates Z: 6 7.589 1.651 0.626 0.429 1.000 0.800 N 1.362 7 residues pruned to eliminate duplicates Z: 7 5.878 1.601 0.835 0.758 1.000 0.667 CB 0.649 Z: 6 7.390 1.661 0.689 0.735 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 11 9.917 1.912 0.276 0.746 0.900 0.600 CB 1.146 20 residues pruned to eliminate duplicates Z: 10 11.735 1.933 0.352 0.631 0.889 0.556 CB 1.489 10 residues pruned to eliminate duplicates Z: 11 12.290 1.929 0.457 0.764 0.900 0.800 CB 1.215 12 residues pruned to eliminate duplicates Z: 10 9.761 1.810 0.537 0.712 0.778 0.778 CB 1.241 10 residues pruned to eliminate duplicates Z: 13 8.579 1.843 0.510 0.415 0.833 0.583 CB 1.167 11 residues pruned to eliminate duplicates Z: 6 10.423 1.966 0.713 0.846 1.000 1.000 CB 1.028 6 residues pruned to eliminate duplicates Z: 13 13.727 1.902 0.709 0.605 0.917 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 12 16.701 1.747 0.867 0.825 0.909 0.818 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 14.763 1.693 0.723 0.886 1.000 0.900 N 1.155 11 residues pruned to eliminate duplicates Z: 10 13.363 1.718 0.747 0.815 0.889 0.556 CB 1.270 10 residues pruned to eliminate duplicates Z: 17 13.772 1.721 0.593 0.673 0.938 0.562 CB 1.142 17 residues pruned to eliminate duplicates Z: 15 18.250 1.783 0.716 0.804 1.000 0.571 CB 1.222 15 residues pruned to eliminate duplicates Z: 7 5.044 1.721 0.643 0.396 1.000 0.833 CB 0.813 5 residues pruned to eliminate duplicates Z: 15 12.398 1.911 0.402 0.612 0.857 0.571 CB 1.297 15 residues pruned to eliminate duplicates Z: 11 6.867 1.863 0.444 0.415 0.800 0.800 CB 1.102 11 residues pruned to eliminate duplicates Z: 13 14.168 1.952 0.533 0.485 1.000 0.833 CB 1.388 14 residues pruned to eliminate duplicates Z: 11 14.410 1.967 0.470 0.862 1.000 0.900 CB 1.157 11 residues pruned to eliminate duplicates Z: 13 15.345 2.000 0.711 0.481 0.917 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 17 15.036 1.916 0.481 0.556 0.875 0.812 CB 1.435 13 residues pruned to eliminate duplicates Z: 11 14.474 1.947 0.692 0.801 0.900 0.700 CB 1.186 11 residues pruned to eliminate duplicates Z: 15 15.512 1.900 0.684 0.624 0.929 0.643 CB 1.241 15 residues pruned to eliminate duplicates Z: 19 18.281 1.932 0.553 0.678 1.000 0.778 CB 1.219 25 residues pruned to eliminate duplicates Z: 13 19.766 1.959 0.573 0.899 0.917 0.750 CB 1.444 13 residues pruned to eliminate duplicates Z: 17 19.821 2.007 0.486 0.680 1.000 0.875 CB 1.409 17 residues pruned to eliminate duplicates Z: 14 10.714 1.763 0.373 0.560 0.923 0.769 CB 1.255 14 residues pruned to eliminate duplicates Z: 17 10.467 1.873 0.438 0.377 0.812 0.625 CB 1.363 17 residues pruned to eliminate duplicates Z: 17 13.739 1.884 0.599 0.522 0.812 0.688 CB 1.372 17 residues pruned to eliminate duplicates Z: 17 9.054 1.750 0.341 0.460 0.812 0.438 CB 1.237 27 residues pruned to eliminate duplicates Z: 17 11.871 1.909 0.218 0.505 0.875 0.500 CB 1.451 13 residues pruned to eliminate duplicates Z: 15 14.113 1.752 0.557 0.740 1.000 0.786 O 1.115 15 residues pruned to eliminate duplicates Z: 13 16.300 1.886 0.399 0.826 1.000 0.833 O 1.345 13 residues pruned to eliminate duplicates Z: 10 14.256 1.912 0.617 0.653 0.889 0.556 N 1.500 10 residues pruned to eliminate duplicates Z: 14 21.121 2.004 0.512 0.750 1.000 0.846 O 1.547 15 residues pruned to eliminate duplicates Z: 13 24.551 1.916 0.711 0.896 1.000 0.833 O 1.548 13 residues pruned to eliminate duplicates Z: 21 20.045 1.939 0.614 0.604 0.950 0.650 CB 1.365 20 residues pruned to eliminate duplicates Z: 12 24.502 1.993 0.641 0.903 1.000 1.000 N 1.610 13 residues pruned to eliminate duplicates Z: 11 24.632 1.980 0.827 0.895 1.000 1.000 N 1.544 11 residues pruned to eliminate duplicates Z: 16 23.918 2.021 0.572 0.774 1.000 0.800 CB 1.526 15 residues pruned to eliminate duplicates Z: 12 24.513 2.001 0.833 0.889 1.000 0.909 CB 1.450 12 residues pruned to eliminate duplicates Z: 18 20.476 1.969 0.494 0.676 1.000 0.706 CB 1.435 18 residues pruned to eliminate duplicates Z: 19 21.387 1.978 0.559 0.660 0.944 0.667 CB 1.492 19 residues pruned to eliminate duplicates Z: 19 17.159 1.916 0.436 0.616 0.944 0.611 CB 1.394 19 residues pruned to eliminate duplicates Z: 18 17.030 1.856 0.441 0.673 0.941 0.588 O 1.399 18 residues pruned to eliminate duplicates Z: 20 20.642 1.946 0.574 0.617 0.895 0.684 N 1.548 21 residues pruned to eliminate duplicates Z: 7 7.495 1.955 0.586 0.376 0.833 0.833 CB 1.352 7 residues pruned to eliminate duplicates Z: 13 11.838 2.001 0.524 0.404 0.917 0.667 CB 1.352 13 residues pruned to eliminate duplicates Z: 12 9.301 2.029 0.199 0.414 0.909 0.545 CB 1.388 12 residues pruned to eliminate duplicates Z: 11 7.500 2.009 0.236 0.395 0.800 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 23 11.649 1.874 0.394 0.439 0.864 0.500 CB 1.172 19 residues pruned to eliminate duplicates Z: 6 5.054 1.795 0.225 0.413 1.000 0.200 CB 1.126 6 residues pruned to eliminate duplicates Z: 27 10.220 1.816 0.460 0.378 0.731 0.423 CB 1.179 35 residues pruned to eliminate duplicates Z: 7 3.871 1.694 0.110 0.305 1.000 0.333 CB 1.044 7 residues pruned to eliminate duplicates Z: 21 12.023 1.939 0.392 0.412 0.900 0.600 CB 1.214 21 residues pruned to eliminate duplicates Z: 14 7.600 1.854 0.328 0.357 0.846 0.385 CB 1.180 14 residues pruned to eliminate duplicates Z: 11 3.959 1.767 0.455 0.420 0.600 0.500 CB 0.882 11 residues pruned to eliminate duplicates Z: 18 12.534 1.883 0.475 0.501 0.824 0.647 CB 1.328 16 residues pruned to eliminate duplicates Z: 10 12.663 1.989 0.177 0.809 1.000 0.778 CB 1.378 10 residues pruned to eliminate duplicates Z: 27 17.545 1.982 0.498 0.508 0.885 0.654 CB 1.300 27 residues pruned to eliminate duplicates Z: 29 16.675 1.904 0.595 0.500 0.893 0.643 CB 1.162 29 residues pruned to eliminate duplicates Z: 9 5.985 1.999 0.708 0.484 0.500 0.375 CB 1.260 9 residues pruned to eliminate duplicates Z: 8 10.287 1.966 0.764 0.580 0.857 0.571 CB 1.212 7 residues pruned to eliminate duplicates Z: 12 12.356 1.701 0.785 0.734 0.909 0.636 CB 1.094 12 residues pruned to eliminate duplicates Z: 18 11.610 1.940 0.502 0.487 0.824 0.412 CB 1.188 18 residues pruned to eliminate duplicates Z: 7 8.350 1.881 0.199 0.553 1.000 0.667 CB 1.434 6 residues pruned to eliminate duplicates Z: 6 11.254 1.855 0.718 0.746 1.000 0.800 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 10.702 1.771 0.507 0.555 1.000 0.571 O 1.437 6 residues pruned to eliminate duplicates Z: 8 11.061 1.867 0.436 0.562 1.000 0.857 O 1.469 8 residues pruned to eliminate duplicates Z: 11 10.131 1.795 0.120 0.813 1.000 0.700 CB 1.214 10 residues pruned to eliminate duplicates Z: 14 8.686 1.607 0.029 0.783 1.000 0.615 O 1.136 17 residues pruned to eliminate duplicates Z: 7 14.074 2.157 0.078 0.878 1.000 1.000 O 1.792 7 residues pruned to eliminate duplicates Z: 12 8.622 1.805 0.218 0.689 0.909 0.636 CB 1.093 12 residues pruned to eliminate duplicates Z: 10 10.442 1.920 0.408 0.743 1.000 0.667 N 1.036 10 residues pruned to eliminate duplicates Z: 21 14.707 1.927 0.473 0.475 0.850 0.550 CB 1.398 20 residues pruned to eliminate duplicates Z: 10 8.891 1.923 0.030 0.843 0.889 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 13 20.276 2.041 0.553 0.910 1.000 0.833 CB 1.309 14 residues pruned to eliminate duplicates Z: 14 17.743 1.918 0.673 0.796 0.923 0.692 CB 1.282 14 residues pruned to eliminate duplicates Z: 13 17.912 2.000 0.564 0.797 0.917 0.417 CB 1.390 13 residues pruned to eliminate duplicates Z: 16 16.439 1.893 0.527 0.699 1.000 0.533 CB 1.224 16 residues pruned to eliminate duplicates Z: 14 18.759 1.993 0.584 0.753 1.000 0.692 CB 1.316 16 residues pruned to eliminate duplicates Z: 16 17.150 1.852 0.626 0.825 0.933 0.600 CB 1.190 16 residues pruned to eliminate duplicates Z: 21 17.004 1.933 0.479 0.676 0.900 0.650 CB 1.256 21 residues pruned to eliminate duplicates Z: 20 21.335 1.982 0.636 0.691 0.947 0.632 N 1.337 19 residues pruned to eliminate duplicates Z: 6 3.424 1.445 1.376 0.278 0.600 0.400 O 0.955 6 residues pruned to eliminate duplicates Z: 10 6.326 1.833 0.513 0.475 0.889 0.667 CB 0.877 10 residues pruned to eliminate duplicates Z: 20 14.985 1.911 0.725 0.599 0.789 0.579 CB 1.202 20 residues pruned to eliminate duplicates Z: 22 19.621 1.955 0.769 0.612 0.952 0.714 CB 1.169 22 residues pruned to eliminate duplicates Z: 39 19.099 1.850 0.528 0.485 0.947 0.500 CB 1.174 39 residues pruned to eliminate duplicates Z: 8 7.040 1.811 0.669 0.362 0.714 0.571 O 1.430 8 residues pruned to eliminate duplicates Z: 6 8.860 1.920 0.396 0.752 0.800 0.600 CB 1.477 7 residues pruned to eliminate duplicates Z: 8 9.325 1.696 0.452 0.668 0.857 0.571 O 1.429 6 residues pruned to eliminate duplicates Z: 9 7.818 1.625 0.532 0.639 0.750 0.625 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 9.246 1.778 0.378 0.717 0.833 0.500 N 1.519 8 residues pruned to eliminate duplicates Z: 8 7.808 1.740 0.807 0.569 0.857 0.714 N 1.024 8 residues pruned to eliminate duplicates Z: 17 11.875 1.797 0.407 0.527 0.938 0.688 CB 1.219 26 residues pruned to eliminate duplicates Z: 29 19.181 1.861 0.733 0.573 0.857 0.500 CB 1.222 29 residues pruned to eliminate duplicates Z: 10 4.675 1.722 0.387 0.216 0.778 0.333 N 1.172 Z: 13 9.025 1.769 0.372 0.665 0.667 0.417 N 1.383 27 residues pruned to eliminate duplicates Z: 12 5.963 1.518 0.456 0.713 0.818 0.455 O 0.819 12 residues pruned to eliminate duplicates Z: 9 3.782 1.673 0.166 0.309 0.875 0.375 CB 0.968 7 residues pruned to eliminate duplicates Z: 9 6.800 1.750 0.502 0.829 0.625 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 11 8.636 1.802 0.464 0.561 0.800 0.100 CB 1.219 11 residues pruned to eliminate duplicates Z: 10 9.146 1.917 0.587 0.576 0.778 0.333 CB 1.197 10 residues pruned to eliminate duplicates Z: 11 6.320 1.743 0.426 0.345 0.800 0.300 N 1.189 11 residues pruned to eliminate duplicates Z: 20 12.862 1.737 0.814 0.392 0.842 0.316 CB 1.246 22 residues pruned to eliminate duplicates Z: 8 7.218 1.914 0.499 0.561 0.714 0.143 N 1.255 8 residues pruned to eliminate duplicates Z: 17 10.249 1.849 0.350 0.434 0.875 0.438 CB 1.257 17 residues pruned to eliminate duplicates Z: 20 11.797 1.957 0.383 0.511 0.737 0.474 CB 1.341 20 residues pruned to eliminate duplicates Z: 22 12.146 1.870 0.423 0.493 0.810 0.476 N 1.240 22 residues pruned to eliminate duplicates Z: 16 14.538 1.944 0.737 0.437 0.867 0.467 CB 1.370 16 residues pruned to eliminate duplicates Z: 23 15.623 1.902 0.467 0.502 0.955 0.545 CB 1.248 23 residues pruned to eliminate duplicates Z: 22 12.611 1.910 0.486 0.466 0.810 0.476 CB 1.240 22 residues pruned to eliminate duplicates Z: 13 8.283 1.944 0.448 0.356 0.833 0.500 CB 1.190 13 residues pruned to eliminate duplicates Z: 15 10.693 1.939 0.522 0.322 0.929 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 13 7.254 2.027 0.383 0.269 0.750 0.333 CB 1.296 13 residues pruned to eliminate duplicates Z: 14 11.817 1.940 0.449 0.486 0.923 0.615 CB 1.281 14 residues pruned to eliminate duplicates Z: 13 11.738 1.844 0.672 0.443 0.917 0.750 CB 1.271 13 residues pruned to eliminate duplicates Z: 6 5.495 1.666 0.788 0.313 1.000 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 22 19.394 1.887 0.481 0.694 0.952 0.762 CB 1.332 22 residues pruned to eliminate duplicates Z: 16 18.702 1.928 0.445 0.742 1.000 0.600 CB 1.395 16 residues pruned to eliminate duplicates Z: 22 18.729 1.950 0.506 0.623 0.905 0.571 CB 1.370 22 residues pruned to eliminate duplicates Z: 15 21.462 1.947 0.500 0.795 1.000 0.500 CB 1.516 15 residues pruned to eliminate duplicates Z: 23 20.736 1.853 0.686 0.649 0.955 0.545 CB 1.291 23 residues pruned to eliminate duplicates Z: 15 17.769 2.008 0.642 0.697 0.929 0.643 CB 1.296 15 residues pruned to eliminate duplicates Z: 22 20.757 1.874 0.723 0.679 0.952 0.571 CB 1.249 22 residues pruned to eliminate duplicates Z: 22 15.373 1.938 0.764 0.542 0.762 0.524 CB 1.236 22 residues pruned to eliminate duplicates Z: 15 20.059 1.973 0.721 0.671 1.000 0.714 CB 1.348 15 residues pruned to eliminate duplicates Z: 23 21.239 1.893 0.834 0.662 0.909 0.682 CB 1.235 23 residues pruned to eliminate duplicates Z: 21 21.075 1.927 0.669 0.592 1.000 0.400 CB 1.342 21 residues pruned to eliminate duplicates Z: 22 18.115 1.877 0.623 0.552 0.905 0.476 CB 1.363 22 residues pruned to eliminate duplicates Z: 21 12.695 1.899 0.419 0.577 0.900 0.500 CB 1.087 21 residues pruned to eliminate duplicates Z: 21 20.279 1.968 0.710 0.613 1.000 0.600 CB 1.211 21 residues pruned to eliminate duplicates Z: 7 3.764 1.438 0.609 0.355 1.000 0.167 CB 0.777 7 residues pruned to eliminate duplicates Z: 20 19.019 1.973 0.559 0.610 0.947 0.526 CB 1.350 20 residues pruned to eliminate duplicates Z: 6 6.008 1.791 0.545 0.514 0.800 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 17 13.649 1.881 0.551 0.578 0.938 0.500 CB 1.158 15 residues pruned to eliminate duplicates Z: 10 12.474 2.017 0.431 0.764 1.000 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 15 18.008 1.943 0.694 0.632 0.929 0.357 CB 1.391 26 residues pruned to eliminate duplicates Z: 9 14.590 1.968 0.830 0.848 0.875 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 15 16.755 1.978 0.666 0.666 0.857 0.500 CB 1.360 15 residues pruned to eliminate duplicates Z: 16 17.405 1.957 0.568 0.600 1.000 0.467 CB 1.332 17 residues pruned to eliminate duplicates Z: 9 13.290 2.004 0.620 0.864 0.875 0.750 CB 1.213 9 residues pruned to eliminate duplicates Z: 15 16.302 1.993 0.534 0.592 0.929 0.643 CB 1.406 15 residues pruned to eliminate duplicates Z: 15 17.990 1.993 0.600 0.617 1.000 0.571 CB 1.350 15 residues pruned to eliminate duplicates Z: 15 17.055 2.001 0.680 0.643 0.929 0.429 CB 1.278 15 residues pruned to eliminate duplicates Z: 15 14.304 2.039 0.395 0.646 0.857 0.571 CB 1.368 15 residues pruned to eliminate duplicates Z: 10 11.645 1.979 0.694 0.533 0.889 0.444 CB 1.261 10 residues pruned to eliminate duplicates Z: 8 5.311 1.891 0.134 0.393 0.714 0.286 CB 1.467 8 residues pruned to eliminate duplicates Z: 19 14.928 1.929 0.209 0.767 1.000 0.778 CB 1.191 19 residues pruned to eliminate duplicates Z: 8 4.759 1.969 0.116 0.278 0.714 0.286 CB 1.473 8 residues pruned to eliminate duplicates Z: 13 5.329 1.861 0.113 0.269 0.750 0.333 CB 1.287 13 residues pruned to eliminate duplicates Z: 9 3.969 1.926 0.245 0.371 0.625 0.250 CB 1.075 9 residues pruned to eliminate duplicates Z: 19 13.365 1.953 0.224 0.733 0.944 0.389 CB 1.132 19 residues pruned to eliminate duplicates Z: 19 14.864 1.936 0.349 0.723 0.889 0.500 CB 1.233 19 residues pruned to eliminate duplicates Z: 20 14.754 1.911 0.265 0.759 0.895 0.684 CB 1.242 20 residues pruned to eliminate duplicates Z: 20 14.601 1.886 0.370 0.676 0.842 0.579 CB 1.310 20 residues pruned to eliminate duplicates Z: 21 15.074 1.913 0.483 0.591 0.800 0.450 CB 1.361 21 residues pruned to eliminate duplicates Z: 17 18.650 2.017 0.448 0.814 0.938 0.750 CB 1.296 17 residues pruned to eliminate duplicates Z: 18 16.682 2.023 0.339 0.739 0.941 0.588 CB 1.281 18 residues pruned to eliminate duplicates Z: 15 16.918 2.066 0.364 0.770 0.929 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 17 16.389 2.020 0.256 0.808 1.000 0.812 CB 1.235 17 residues pruned to eliminate duplicates Z: 19 13.778 1.866 0.309 0.695 0.833 0.500 CB 1.334 19 residues pruned to eliminate duplicates Z: 19 15.230 1.977 0.419 0.660 0.778 0.611 CB 1.419 19 residues pruned to eliminate duplicates Z: 17 19.798 1.902 0.499 0.855 0.938 0.750 CB 1.367 16 residues pruned to eliminate duplicates Z: 19 21.925 1.842 0.533 0.888 1.000 1.000 CB 1.319 19 residues pruned to eliminate duplicates Z: 6 4.306 1.412 0.123 0.839 1.000 0.600 CB 0.907 Z: 7 4.844 1.605 0.210 0.465 0.833 0.333 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 16.868 1.884 0.711 0.862 1.000 0.750 CB 1.358 9 residues pruned to eliminate duplicates Z: 10 14.068 1.714 0.661 0.883 1.000 1.000 CB 1.191 9 residues pruned to eliminate duplicates Z: 10 15.214 1.742 0.574 0.889 1.000 0.889 CB 1.332 10 residues pruned to eliminate duplicates Z: 9 7.614 1.911 0.448 0.533 0.875 0.500 CB 1.076 9 residues pruned to eliminate duplicates Z: 10 13.068 1.903 0.549 0.748 1.000 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 11 8.623 1.837 0.305 0.684 0.900 0.600 CB 1.068 11 residues pruned to eliminate duplicates Z: 9 12.771 1.969 0.439 0.766 1.000 0.875 CB 1.259 9 residues pruned to eliminate duplicates Z: 9 13.610 1.998 0.564 0.727 1.000 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 12 9.628 1.871 0.612 0.339 0.909 0.636 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 3.771 1.724 0.631 0.312 0.800 0.600 CA 0.924 6 residues pruned to eliminate duplicates Z: 11 6.984 1.873 0.451 0.419 0.900 0.500 CB 0.983 11 residues pruned to eliminate duplicates Z: 7 7.077 2.054 0.651 0.339 1.000 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 8.355 2.069 0.688 0.342 0.833 0.667 CB 1.391 9 residues pruned to eliminate duplicates Z: 13 11.612 1.708 0.370 0.814 1.000 0.833 CB 1.090 12 residues pruned to eliminate duplicates Z: 12 13.043 1.742 0.418 0.917 1.000 0.909 CB 1.123 12 residues pruned to eliminate duplicates Z: 9 6.368 1.739 0.393 0.605 0.875 0.625 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 7.554 1.632 0.501 0.617 0.857 0.571 N 1.217 8 residues pruned to eliminate duplicates Z: 11 11.145 1.802 0.423 0.803 1.000 1.000 CB 1.055 11 residues pruned to eliminate duplicates Z: 10 12.532 1.928 0.529 0.863 0.889 0.778 CB 1.170 10 residues pruned to eliminate duplicates Z: 11 14.831 1.874 0.775 0.838 0.900 0.700 CB 1.171 11 residues pruned to eliminate duplicates Z: 13 13.344 1.714 0.711 0.690 0.917 0.583 CB 1.204 12 residues pruned to eliminate duplicates Z: 13 11.033 1.676 0.653 0.798 1.000 0.667 CB 0.886 13 residues pruned to eliminate duplicates Z: 12 13.929 1.766 0.692 0.745 0.909 0.455 CB 1.242 12 residues pruned to eliminate duplicates Z: 14 13.232 1.713 0.563 0.725 0.923 0.692 CB 1.212 15 residues pruned to eliminate duplicates Z: 10 8.450 1.794 0.414 0.879 1.000 0.778 CB 0.805 9 residues pruned to eliminate duplicates Z: 10 8.341 1.838 0.327 0.820 1.000 0.667 CB 0.863 11 residues pruned to eliminate duplicates Z: 10 5.827 1.842 0.090 0.675 0.778 0.556 CB 1.059 10 residues pruned to eliminate duplicates Z: 9 10.436 1.964 0.270 0.765 1.000 0.750 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 9.320 1.743 0.419 0.829 1.000 0.875 CB 1.002 9 residues pruned to eliminate duplicates Z: 10 6.887 1.749 0.324 0.631 1.000 0.778 CB 0.877 10 residues pruned to eliminate duplicates Z: 17 9.975 1.723 0.595 0.384 0.875 0.375 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 8.710 1.757 0.550 0.491 1.000 0.800 N 1.443 15 residues pruned to eliminate duplicates Z: 7 4.030 1.743 0.112 0.434 0.833 0.833 CB 1.090 7 residues pruned to eliminate duplicates Z: 20 22.928 2.099 0.426 0.654 1.000 0.842 CB 1.523 20 residues pruned to eliminate duplicates Z: 28 21.325 2.050 0.294 0.605 0.963 0.741 CB 1.453 28 residues pruned to eliminate duplicates Z: 22 24.457 2.099 0.419 0.713 1.000 0.905 CB 1.476 22 residues pruned to eliminate duplicates Z: 19 22.343 2.106 0.367 0.640 1.000 0.778 N 1.605 19 residues pruned to eliminate duplicates Z: 24 24.399 2.000 0.541 0.652 0.957 0.739 CB 1.498 24 residues pruned to eliminate duplicates Z: 15 27.154 2.081 0.825 0.897 1.000 0.929 CB 1.368 16 residues pruned to eliminate duplicates Z: 15 23.160 2.064 0.547 0.903 1.000 0.857 CB 1.382 15 residues pruned to eliminate duplicates Z: 23 28.283 2.096 0.603 0.698 1.000 0.818 CB 1.498 23 residues pruned to eliminate duplicates Z: 24 24.242 2.050 0.552 0.681 0.913 0.783 CB 1.474 24 residues pruned to eliminate duplicates Z: 25 25.199 2.020 0.637 0.654 0.958 0.625 CB 1.407 25 residues pruned to eliminate duplicates Z: 23 26.850 2.049 0.633 0.695 1.000 0.818 CB 1.432 24 residues pruned to eliminate duplicates Z: 15 22.389 2.053 0.586 0.892 0.929 0.786 CB 1.422 15 residues pruned to eliminate duplicates Z: 22 23.443 2.036 0.457 0.706 0.952 0.810 N 1.501 22 residues pruned to eliminate duplicates Z: 23 28.315 2.084 0.583 0.672 1.000 0.818 CB 1.561 23 residues pruned to eliminate duplicates 382 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 9 D: 9 E: 10 F: 11 G: 21 H: 13 I: 15 J: 19 K: 16 L: 30 M: 18 N: 29 O: 44 P: 16 Q: 21 R: 10 S: 8 T: 12 U: 31 V: 22 CC for partial structure against native data = 25.48 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 22 used as input for final density modification = 0.300, Contrast = 0.585, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.779, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.789, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.798, Connect. = 0.735 for dens.mod. cycle 5 = 0.300, Contrast = 0.800, Connect. = 0.738 for dens.mod. cycle 6 = 0.300, Contrast = 0.802, Connect. = 0.741 for dens.mod. cycle 7 = 0.300, Contrast = 0.802, Connect. = 0.742 for dens.mod. cycle 8 = 0.300, Contrast = 0.801, Connect. = 0.744 for dens.mod. cycle 9 = 0.300, Contrast = 0.800, Connect. = 0.745 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.90 - 4.65 - 4.04 - 3.66 - 3.39 - 3.19 - 3.02 - 2.89 - 2.78 - 2.68 0.655 0.719 0.727 0.710 0.711 0.718 0.679 0.641 0.610 0.593 0.780 0.861 0.844 0.831 0.837 0.850 0.822 0.768 0.733 0.702 N 3455 3452 3497 3485 3482 3405 3603 3357 3349 3425 Estimated mean FOM = 0.677 Pseudo-free CC = 69.90 % Best trace (cycle 22 with CC 27.60%) was saved as ./2g0t-2.7-parrot-noncs/2g0t-2.7-parrot-noncs.pdb TimeTaking 441.2