null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:48:01 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: ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.ins Phases from ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.phi Native data from ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.hkl Listing output to ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.lst Phases output to ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.phs Poly-Ala trace output to ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 31336 Reflections read from file ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.phi 31336 Reflections read from file ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.hkl 31336 Unique data, highest resolution = 2.457 Angstroms Anisotropic scaling: intensities multiplied by 0.000343h^2 +0.000343k^2 -0.000389l^2 +0.000000kl +0.000000hl +0.000000hk 47 Reflections with d > 2.657 and 0 in range 2.657 > d > 2.457 added Density sharpening factor set to 0.06 Fourier grid = 256 x 256 x 20 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|> = 0.703 = 0.214, Contrast = 0.046, Connect. = 0.581 for dens.mod. cycle 1 = 0.224, Contrast = 0.136, Connect. = 0.604 for dens.mod. cycle 2 = 0.237, Contrast = 0.242, Connect. = 0.665 for dens.mod. cycle 3 = 0.248, Contrast = 0.329, Connect. = 0.703 for dens.mod. cycle 4 = 0.263, Contrast = 0.391, Connect. = 0.722 for dens.mod. cycle 5 = 0.275, Contrast = 0.437, Connect. = 0.734 for dens.mod. cycle 6 = 0.289, Contrast = 0.473, Connect. = 0.743 for dens.mod. cycle 7 = 0.298, Contrast = 0.498, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.520, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2661 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.112 1.824 0.188 0.522 1.000 0.833 CB 1.311 B: 8 15.932 1.770 0.724 0.843 1.000 0.857 CB 1.469 C: 12 3.986 1.722 0.264 0.405 0.909 0.545 CB 0.671 12 residues pruned to eliminate duplicates D: 13 17.366 1.638 0.915 0.779 1.000 0.667 CB 1.249 8 residues pruned to eliminate duplicates E: 12 15.725 1.704 0.805 0.833 0.818 0.727 CB 1.413 12 residues pruned to eliminate duplicates F: 16 10.662 1.466 0.529 0.873 0.933 0.600 CB 0.958 G: 9 6.722 1.755 0.748 0.283 0.875 0.500 CB 1.130 H: 6 2.411 1.543 0.005 0.377 0.600 0.400 O 1.322 I: 12 6.207 1.593 0.439 0.451 0.818 0.545 CB 1.050 J: 11 6.183 1.571 0.262 0.510 1.000 0.600 CB 0.977 K: 15 4.659 1.607 0.492 0.239 0.571 0.357 CB 1.230 L: 9 4.495 1.674 0.379 0.386 0.750 0.375 CB 1.036 M: 11 5.167 1.512 0.849 0.457 0.700 0.600 CB 0.873 5 residues pruned to eliminate duplicates N: 13 8.440 1.549 0.539 0.877 0.917 0.833 CB 0.809 O: 6 7.778 1.728 0.476 0.742 1.000 0.600 CB 1.098 P: 6 4.023 1.369 0.196 0.654 1.000 0.400 O 0.951 Q: 10 15.307 1.714 0.802 0.821 0.889 0.556 CB 1.408 10 residues pruned to eliminate duplicates R: 11 3.935 1.540 0.431 0.498 0.900 0.600 CB 0.629 S: 7 3.827 1.570 0.802 0.255 0.833 0.500 N 0.878 T: 8 9.287 1.543 0.724 0.886 0.857 0.857 CB 1.110 U: 13 22.858 1.709 1.019 0.875 1.000 0.500 CB 1.390 19 residues pruned to eliminate duplicates V: 8 8.015 1.561 0.708 0.844 1.000 0.857 CB 0.845 W: 6 3.357 1.356 0.922 0.369 0.600 0.400 CB 1.105 X: 13 3.477 1.482 0.120 0.358 0.833 0.583 CB 0.846 9 residues pruned to eliminate duplicates Y: 6 2.632 1.551 -0.254 0.819 1.000 1.000 CB 0.771 Z: 6 6.347 1.695 0.327 0.827 0.800 0.800 CB 1.188 Z: 6 3.358 1.567 -0.186 0.557 1.000 0.800 O 1.113 Z: 6 3.389 1.320 0.558 0.592 0.800 0.400 O 0.844 Z: 14 17.180 1.637 0.766 0.882 1.000 0.846 CB 1.193 13 residues pruned to eliminate duplicates Z: 6 5.071 1.668 -0.076 0.659 1.000 1.000 CB 1.269 6 residues pruned to eliminate duplicates Z: 13 6.430 1.622 0.481 0.308 0.917 0.417 CB 1.044 14 residues pruned to eliminate duplicates Z: 12 10.372 1.526 0.668 0.842 0.909 0.545 CB 1.007 12 residues pruned to eliminate duplicates Z: 11 8.384 1.754 0.500 0.491 1.000 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 16 9.760 1.631 0.524 0.324 0.933 0.533 CB 1.319 11 residues pruned to eliminate duplicates Z: 7 7.038 1.790 0.407 0.719 0.833 0.833 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 12.620 1.727 0.704 0.863 1.000 0.833 CB 1.285 6 residues pruned to eliminate duplicates Z: 13 11.057 1.493 0.724 0.813 0.833 0.583 CB 1.133 Z: 8 6.061 1.643 0.765 0.340 0.857 0.429 CB 1.097 8 residues pruned to eliminate duplicates Z: 10 6.296 1.478 0.304 0.456 0.889 0.556 N 1.282 Z: 12 5.253 1.663 0.436 0.515 0.727 0.364 CB 0.898 Z: 7 2.150 1.369 0.242 0.234 0.667 0.333 N 1.054 Z: 19 6.758 1.629 0.364 0.389 0.778 0.444 CB 1.037 10 residues pruned to eliminate duplicates Z: 12 5.142 1.567 0.266 0.682 0.727 0.545 CB 0.909 12 residues pruned to eliminate duplicates Z: 11 5.036 1.636 0.415 0.277 0.700 0.400 CB 1.264 11 residues pruned to eliminate duplicates Z: 14 8.154 1.687 0.277 0.495 0.923 0.692 CB 1.143 11 residues pruned to eliminate duplicates Z: 9 3.710 1.410 -0.111 0.378 1.000 0.625 C 1.193 Z: 6 3.020 1.493 0.654 0.283 0.600 0.600 N 1.164 Z: 14 6.153 1.680 0.504 0.456 0.846 0.615 CB 0.835 14 residues pruned to eliminate duplicates Z: 6 4.656 1.648 0.878 0.438 0.600 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 5.401 1.129 0.751 0.696 1.000 0.286 CB 0.863 6 1.737 1.388 0.501 0.504 0.600 0.600 CB 0.619 ? Z: 13 9.136 1.661 0.443 0.872 0.917 0.833 CB 0.875 13 residues pruned to eliminate duplicates Z: 8 3.519 1.521 -0.072 0.373 0.857 0.429 CB 1.259 Z: 10 4.917 1.569 0.545 0.332 0.667 0.444 N 1.219 Z: 15 13.055 1.617 0.400 0.852 1.000 0.786 CB 1.139 Z: 12 5.446 1.528 0.336 0.405 0.818 0.636 N 1.086 Z: 8 3.691 1.554 0.295 0.378 0.714 0.286 CB 1.105 6 1.204 1.571 0.214 0.325 0.600 0.400 CB 0.570 ? Z: 6 4.046 1.251 0.625 0.820 0.800 0.600 CB 0.843 Z: 8 7.414 1.470 0.619 0.768 0.857 0.857 CB 1.083 Z: 9 10.674 1.612 0.863 0.864 0.875 0.750 CB 1.053 6 residues pruned to eliminate duplicates Z: 8 4.325 1.637 0.361 0.337 0.714 0.286 CA 1.229 8 residues pruned to eliminate duplicates Z: 9 4.393 1.720 -0.065 0.514 0.875 0.750 N 1.088 9 residues pruned to eliminate duplicates Z: 19 7.234 1.521 0.570 0.313 0.778 0.500 CB 1.130 15 residues pruned to eliminate duplicates Z: 6 6.981 1.408 0.684 0.862 1.000 1.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 3.482 1.221 0.859 0.480 0.800 0.400 CB 0.875 Z: 9 4.159 1.576 0.218 0.446 0.750 0.625 N 1.081 6 residues pruned to eliminate duplicates Z: 7 5.523 1.428 0.346 0.603 1.000 0.333 N 1.064 Z: 12 9.924 1.470 0.943 0.836 0.909 0.727 CB 0.863 8 residues pruned to eliminate duplicates Z: 7 5.266 1.484 0.712 0.596 0.833 0.667 CB 0.927 Z: 6 3.606 1.488 0.425 0.478 0.800 0.600 CB 0.973 Z: 10 3.772 1.419 0.557 0.307 0.889 0.222 CB 0.793 Z: 6 4.738 1.230 0.463 0.710 1.000 0.600 CA 0.973 Z: 12 2.589 1.417 0.450 0.232 0.545 0.182 CB 0.952 12 residues pruned to eliminate duplicates Z: 7 5.443 1.351 0.826 0.844 1.000 0.500 CB 0.670 Z: 7 9.775 1.607 0.973 0.713 0.833 0.500 N 1.245 7 residues pruned to eliminate duplicates Z: 6 4.463 1.423 0.617 0.627 0.800 0.600 CB 0.962 Z: 14 20.741 1.640 0.912 0.849 1.000 0.692 N 1.360 14 residues pruned to eliminate duplicates Z: 9 4.680 1.505 0.237 0.765 0.750 0.500 CB 0.937 8 residues pruned to eliminate duplicates Z: 7 3.910 1.450 0.180 0.514 1.000 0.500 CB 0.920 7 1.647 1.537 -0.016 0.365 0.500 0.333 CB 1.028 ? Z: 7 3.918 1.352 0.108 0.563 1.000 0.500 N 1.005 Z: 8 10.097 1.658 0.735 0.843 1.000 0.857 CB 0.988 10 residues pruned to eliminate duplicates Z: 6 4.470 1.686 0.590 0.477 1.000 0.600 CB 0.763 Z: 7 5.144 1.517 0.312 0.829 1.000 0.833 CB 0.794 Z: 7 5.056 1.375 0.757 0.415 0.833 0.667 N 1.121 Z: 6 4.539 1.336 0.493 0.611 1.000 0.600 CB 0.915 Z: 8 3.544 1.454 0.602 0.866 1.000 0.571 CB 0.421 8 residues pruned to eliminate duplicates 8 1.990 1.251 0.399 0.318 0.714 0.429 N 0.735 ? 6 1.270 1.016 0.198 0.474 1.000 0.400 C 0.479 ? Z: 6 3.958 1.337 0.159 0.735 1.000 0.800 N 0.925 5 residues pruned to eliminate duplicates Z: 9 3.793 1.511 0.395 0.414 0.750 0.625 CB 0.928 6 residues pruned to eliminate duplicates Z: 7 6.834 1.812 0.300 0.709 1.000 0.833 CB 0.979 8 residues pruned to eliminate duplicates Z: 12 11.135 1.594 0.567 0.889 1.000 0.818 CB 0.968 12 residues pruned to eliminate duplicates Z: 6 3.620 1.674 0.561 0.294 0.600 0.400 N 1.301 Z: 7 2.477 1.422 0.695 0.479 0.667 0.500 N 0.643 Z: 6 3.506 1.574 0.064 0.443 0.800 0.600 CB 1.242 6 1.731 1.417 -0.038 0.297 0.800 0.800 CB 0.891 ? Z: 6 2.133 1.356 0.181 0.483 0.600 0.400 CB 1.011 Z: 11 11.974 1.630 0.362 0.903 1.000 0.800 CB 1.216 10 residues pruned to eliminate duplicates Z: 14 3.335 1.483 0.215 0.259 0.615 0.538 CB 1.099 Z: 13 14.963 1.606 0.968 0.823 0.917 0.750 CB 1.127 13 residues pruned to eliminate duplicates Z: 9 5.986 1.494 0.135 0.810 1.000 0.750 CB 0.953 9 residues pruned to eliminate duplicates Z: 9 5.827 1.691 0.572 0.337 0.750 0.375 CB 1.235 9 residues pruned to eliminate duplicates Z: 13 6.108 1.586 0.339 0.877 0.917 0.750 CB 0.658 13 residues pruned to eliminate duplicates Z: 13 6.216 1.574 0.620 0.434 0.917 0.583 CB 0.823 13 residues pruned to eliminate duplicates Z: 12 10.062 1.540 0.666 0.752 0.909 0.636 CB 1.039 12 residues pruned to eliminate duplicates Z: 7 4.296 1.407 0.661 0.374 0.833 0.333 N 1.030 Z: 7 4.733 1.588 0.485 0.436 0.833 0.500 O 1.051 6 residues pruned to eliminate duplicates Z: 6 6.626 1.701 0.008 0.630 1.000 1.000 CB 1.530 6 residues pruned to eliminate duplicates 6 1.622 1.430 0.733 0.285 0.400 0.400 N 0.932 ? Z: 13 23.358 1.710 0.998 0.886 1.000 0.917 CB 1.424 14 residues pruned to eliminate duplicates Z: 6 9.749 1.598 0.696 0.847 1.000 0.800 CB 1.194 Z: 10 2.621 1.288 0.191 0.199 0.778 0.556 CA 1.048 Z: 8 3.423 1.214 0.433 0.444 0.857 0.429 CB 0.918 Z: 6 5.102 1.479 0.440 0.566 1.000 0.400 N 1.005 Z: 20 7.098 1.566 0.426 0.274 0.737 0.421 CB 1.279 10 residues pruned to eliminate duplicates 6 1.111 1.337 -0.040 0.476 1.000 0.800 CB 0.396 ? Z: 7 3.401 1.291 0.541 0.364 0.833 0.500 N 0.969 Z: 9 9.387 1.586 0.831 0.736 1.000 0.625 CB 0.925 Z: 9 8.870 1.661 0.993 0.419 0.875 0.500 CB 1.178 15 residues pruned to eliminate duplicates Z: 6 3.017 1.471 0.158 0.364 0.800 0.200 CB 1.146 Z: 9 5.108 1.535 0.620 0.297 0.875 0.625 CB 1.041 9 residues pruned to eliminate duplicates Z: 6 2.547 1.323 0.397 0.460 0.800 0.600 N 0.803 Z: 10 4.527 1.516 0.594 0.747 0.778 0.667 CB 0.644 10 residues pruned to eliminate duplicates Z: 10 4.151 1.447 0.503 0.560 0.778 0.556 N 0.772 Z: 6 5.222 1.389 0.363 0.722 1.000 0.600 CB 1.009 Z: 7 5.427 1.408 0.329 0.654 0.833 0.833 CA 1.231 Z: 10 2.386 1.237 0.311 0.205 0.667 0.333 O 1.044 Z: 6 3.905 1.298 1.018 0.300 0.800 0.600 C 1.042 Z: 11 4.299 1.242 0.522 0.545 0.800 0.600 CB 0.860 Z: 6 2.645 1.297 0.424 0.294 0.800 0.800 N 1.009 Z: 6 5.784 1.525 0.719 0.630 0.800 0.600 N 1.091 Z: 9 3.067 1.567 0.400 0.556 0.750 0.500 CB 0.624 Z: 8 7.404 1.319 0.858 0.651 0.857 0.571 N 1.158 6 residues pruned to eliminate duplicates 7 1.813 1.299 0.283 0.331 0.667 0.500 N 0.801 ? Z: 12 8.108 1.533 0.356 0.505 0.909 0.636 C 1.288 Z: 6 2.002 1.256 0.335 0.385 0.800 0.800 N 0.754 Z: 6 2.536 1.444 0.966 0.463 0.400 0.400 N 1.037 Z: 9 3.447 1.409 0.265 0.435 1.000 0.625 CB 0.731 Z: 8 2.510 1.239 0.642 0.213 0.714 0.429 N 0.915 Z: 6 3.180 1.339 0.203 0.705 0.800 0.600 O 0.916 Z: 11 10.971 1.561 0.650 0.742 1.000 0.700 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 7.094 1.592 0.421 0.476 0.750 0.500 CB 1.236 13 residues pruned to eliminate duplicates Z: 11 8.021 1.484 0.663 0.813 0.900 0.600 CB 0.870 11 residues pruned to eliminate duplicates Z: 8 4.359 1.484 0.311 0.592 0.857 0.714 N 0.905 Z: 6 2.943 1.156 0.410 0.738 0.800 0.600 C 0.815 Z: 6 2.338 1.517 0.251 0.299 0.600 0.600 C 1.149 Z: 11 2.048 1.464 0.242 0.214 0.500 0.300 CB 0.998 8 residues pruned to eliminate duplicates Z: 10 5.796 1.397 0.407 0.408 0.889 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 8.819 1.638 0.724 0.880 1.000 0.714 CB 0.856 8 residues pruned to eliminate duplicates Z: 10 4.496 1.341 0.378 0.521 0.889 0.333 CB 0.894 Z: 6 6.969 1.473 1.107 0.703 1.000 0.600 N 0.835 6 residues pruned to eliminate duplicates Z: 8 4.877 1.396 0.471 0.454 0.857 0.429 N 1.098 9 residues pruned to eliminate duplicates Z: 6 4.531 1.473 0.465 0.462 1.000 0.600 CB 0.976 7 residues pruned to eliminate duplicates Z: 9 7.065 1.488 0.514 0.580 0.875 0.625 N 1.174 10 residues pruned to eliminate duplicates Z: 6 3.018 1.150 0.449 0.838 1.000 1.000 C 0.606 Z: 14 6.254 1.255 0.522 0.787 1.000 0.692 CB 0.705 Z: 10 3.509 1.459 0.388 0.292 0.778 0.333 CB 0.938 Z: 10 7.291 1.429 0.837 0.547 0.778 0.444 O 1.137 Z: 7 5.775 1.495 0.558 0.492 0.833 0.333 N 1.225 288 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 19 D: 9 E: 13 F: 9 G: 7 H: 7 I: 12 J: 6 K: 7 L: 10 M: 6 N: 13 O: 6 P: 25 Q: 6 R: 6 S: 9 T: 24 U: 6 V: 6 W: 11 X: 9 Y: 15 Z: 11 Z: 14 Z: 10 CC for partial structure against native data = 18.55 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.455, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.723 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.651, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.663, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.672, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.675, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2579 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 551 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 15.754 2.000 0.330 0.882 1.000 0.692 CB 1.189 B: 6 3.894 1.955 0.418 0.297 0.600 0.400 CB 1.314 C: 15 7.845 2.007 0.375 0.427 0.714 0.643 CB 1.147 D: 20 15.334 2.039 0.484 0.466 0.842 0.632 CB 1.429 15 residues pruned to eliminate duplicates E: 8 6.570 1.866 0.236 0.518 0.714 0.571 CB 1.481 F: 11 9.166 1.872 0.218 0.793 0.800 0.600 CB 1.228 G: 18 6.036 1.872 0.300 0.327 0.647 0.353 CB 1.125 9 residues pruned to eliminate duplicates H: 9 7.743 2.008 0.361 0.428 0.875 0.250 CB 1.235 I: 6 8.407 1.787 0.248 0.797 1.000 1.000 CA 1.299 J: 14 16.195 2.060 0.421 0.857 0.923 0.615 CB 1.225 14 residues pruned to eliminate duplicates K: 10 8.367 1.897 0.067 0.846 0.889 0.667 CB 1.152 10 residues pruned to eliminate duplicates L: 15 23.308 1.959 0.827 0.848 0.857 0.857 N 1.506 M: 7 5.592 1.802 0.573 0.460 0.667 0.500 CB 1.259 N: 6 7.924 2.148 0.075 0.684 0.800 0.600 CB 1.620 6 residues pruned to eliminate duplicates O: 10 7.397 1.769 0.194 0.401 0.889 0.556 N 1.457 8 residues pruned to eliminate duplicates P: 14 10.471 1.837 0.437 0.472 0.769 0.538 CB 1.471 14 residues pruned to eliminate duplicates Q: 8 2.180 2.066 0.054 0.332 0.571 0.571 CB 0.796 8 residues pruned to eliminate duplicates R: 21 13.233 1.977 0.488 0.479 0.800 0.550 CB 1.285 21 residues pruned to eliminate duplicates S: 9 11.997 1.967 0.626 0.880 0.750 0.750 CB 1.282 11 residues pruned to eliminate duplicates T: 11 15.800 1.763 0.773 0.903 1.000 0.700 CB 1.140 U: 16 11.380 1.802 0.458 0.401 0.867 0.400 CB 1.432 7 residues pruned to eliminate duplicates V: 11 10.763 1.881 0.605 0.820 0.900 0.500 CB 0.949 W: 15 22.433 1.925 0.708 0.858 0.929 0.786 N 1.447 15 residues pruned to eliminate duplicates X: 6 7.699 1.747 0.516 0.677 0.800 0.800 CA 1.381 6 residues pruned to eliminate duplicates Y: 14 24.117 1.995 0.742 0.844 0.923 0.692 N 1.551 15 residues pruned to eliminate duplicates Z: 12 15.418 1.775 0.846 0.868 0.727 0.545 N 1.426 11 residues pruned to eliminate duplicates Z: 9 17.736 1.942 0.965 0.922 0.875 0.750 CB 1.321 9 residues pruned to eliminate duplicates Z: 13 4.721 2.014 0.306 0.360 0.667 0.417 CB 0.904 13 residues pruned to eliminate duplicates Z: 6 7.699 1.750 0.147 0.784 1.000 0.800 CA 1.336 6 residues pruned to eliminate duplicates Z: 10 10.876 1.791 0.461 0.705 0.778 0.667 CB 1.479 9 residues pruned to eliminate duplicates Z: 11 10.376 1.755 0.447 0.839 0.900 0.600 CB 1.073 11 residues pruned to eliminate duplicates Z: 14 26.628 2.001 0.831 0.863 0.923 0.615 CB 1.601 15 residues pruned to eliminate duplicates Z: 8 6.060 1.666 0.339 0.903 1.000 0.857 CB 0.732 Z: 10 7.433 1.797 0.572 0.440 0.778 0.444 CB 1.200 Z: 14 26.487 2.017 0.726 0.880 0.923 0.615 CB 1.656 14 residues pruned to eliminate duplicates Z: 12 11.527 1.852 0.648 0.437 0.909 0.636 CB 1.336 11 residues pruned to eliminate duplicates Z: 14 19.765 2.062 0.490 0.892 1.000 0.692 CB 1.282 15 residues pruned to eliminate duplicates Z: 13 15.437 2.102 0.486 0.863 0.917 0.667 CB 1.142 13 residues pruned to eliminate duplicates Z: 6 5.242 1.776 0.027 0.477 1.000 0.800 O 1.315 Z: 11 7.425 1.711 0.300 0.364 0.900 0.400 O 1.358 Z: 15 28.793 1.900 0.917 0.901 1.000 0.929 N 1.508 13 residues pruned to eliminate duplicates Z: 11 12.427 2.111 0.428 0.560 0.900 0.600 CB 1.366 9 residues pruned to eliminate duplicates Z: 12 10.522 1.840 0.366 0.802 0.909 0.727 CB 1.066 11 residues pruned to eliminate duplicates Z: 9 17.328 1.806 0.677 0.910 1.000 1.000 CB 1.435 Z: 20 12.535 2.110 0.190 0.677 0.842 0.579 CB 1.155 20 residues pruned to eliminate duplicates Z: 12 20.044 1.826 0.925 0.834 0.909 0.636 N 1.418 13 residues pruned to eliminate duplicates Z: 7 12.152 1.680 0.842 0.825 1.000 0.833 CB 1.210 7 residues pruned to eliminate duplicates Z: 12 6.320 1.665 0.302 0.825 1.000 0.455 CB 0.663 12 residues pruned to eliminate duplicates Z: 10 13.716 1.780 0.409 0.834 1.000 0.889 CB 1.367 Z: 16 10.200 1.819 0.750 0.410 0.800 0.533 CB 1.137 Z: 8 8.536 2.126 0.589 0.471 0.714 0.571 CB 1.376 8 residues pruned to eliminate duplicates Z: 7 10.677 1.914 0.349 0.811 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates Z: 10 11.180 1.749 0.652 0.774 0.889 0.667 CB 1.139 10 residues pruned to eliminate duplicates Z: 14 7.839 1.536 0.374 0.865 0.923 0.769 CB 0.818 8 residues pruned to eliminate duplicates Z: 15 22.480 1.898 0.500 0.891 1.000 0.929 CB 1.517 15 residues pruned to eliminate duplicates Z: 13 24.206 2.019 0.462 0.899 1.000 1.000 O 1.692 14 residues pruned to eliminate duplicates Z: 15 9.490 1.657 0.561 0.582 0.857 0.429 CB 1.057 11 residues pruned to eliminate duplicates Z: 7 7.645 1.883 0.574 0.368 0.833 0.333 CB 1.456 9 residues pruned to eliminate duplicates Z: 13 9.552 1.918 0.159 0.883 1.000 0.667 CB 0.897 11 residues pruned to eliminate duplicates Z: 13 12.082 1.765 0.756 0.765 1.000 0.583 CB 0.890 13 residues pruned to eliminate duplicates Z: 6 3.515 1.617 -0.051 0.427 0.800 0.600 C 1.381 6 residues pruned to eliminate duplicates Z: 11 5.482 1.973 0.156 0.428 0.800 0.500 CB 1.025 11 residues pruned to eliminate duplicates Z: 15 11.149 1.656 0.373 0.596 0.929 0.429 CB 1.288 Z: 9 2.952 1.433 0.471 0.364 0.625 0.500 CB 0.917 Z: 11 14.341 2.124 0.332 0.865 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 7 10.929 1.867 0.938 0.622 0.833 0.833 CB 1.318 9 residues pruned to eliminate duplicates Z: 12 11.938 2.152 -0.054 0.912 0.909 0.909 CB 1.378 12 residues pruned to eliminate duplicates Z: 9 10.245 1.694 0.433 0.885 1.000 0.875 CB 1.077 14 residues pruned to eliminate duplicates Z: 15 8.437 1.520 0.410 0.795 0.786 0.643 CB 1.033 Z: 6 4.434 1.560 0.204 0.575 0.800 0.800 N 1.227 Z: 10 6.701 1.723 0.208 0.501 0.889 0.778 CB 1.207 Z: 11 14.511 2.079 0.195 0.916 1.000 0.900 CB 1.304 11 residues pruned to eliminate duplicates Z: 7 12.336 1.925 0.601 0.647 1.000 1.000 CB 1.425 Z: 7 3.475 1.472 0.081 0.666 1.000 0.333 CB 0.764 5 residues pruned to eliminate duplicates Z: 8 12.231 2.023 0.612 0.532 0.857 0.571 CB 1.602 9 residues pruned to eliminate duplicates Z: 8 10.739 1.704 0.843 0.604 0.857 0.714 CB 1.366 9 residues pruned to eliminate duplicates Z: 6 5.156 1.771 0.254 0.470 0.800 0.400 N 1.337 Z: 10 4.704 1.902 0.169 0.826 1.000 0.444 CB 0.532 Z: 10 8.586 1.864 0.413 0.811 0.889 0.778 CB 0.933 Z: 14 9.881 1.711 0.535 0.580 0.923 0.615 CB 1.046 6 residues pruned to eliminate duplicates Z: 6 4.921 1.526 0.652 0.782 1.000 0.600 CB 0.681 Z: 19 15.255 1.843 0.463 0.819 1.000 0.833 CB 1.011 Z: 13 22.849 1.949 0.677 0.807 0.917 0.750 O 1.684 13 residues pruned to eliminate duplicates Z: 9 4.820 1.376 1.109 0.184 0.750 0.375 CB 1.145 Z: 14 29.075 2.023 0.789 0.908 1.000 0.846 CB 1.583 14 residues pruned to eliminate duplicates Z: 10 5.182 1.620 0.415 0.805 0.889 0.778 CB 0.649 Z: 11 2.834 1.421 0.175 0.314 0.600 0.300 CB 1.100 Z: 6 5.155 2.090 0.231 0.454 0.600 0.400 CB 1.566 6 residues pruned to eliminate duplicates Z: 6 11.293 1.555 0.929 0.796 1.000 0.800 N 1.299 6 residues pruned to eliminate duplicates Z: 9 8.441 1.864 0.280 0.640 0.875 0.625 CB 1.254 11 residues pruned to eliminate duplicates Z: 12 12.535 1.899 0.416 0.873 1.000 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 25 23.236 1.930 0.696 0.623 0.917 0.708 CB 1.408 23 residues pruned to eliminate duplicates Z: 7 9.197 1.848 0.169 0.722 1.000 0.833 CB 1.423 7 residues pruned to eliminate duplicates Z: 17 19.177 1.930 0.761 0.872 1.000 0.625 CB 1.028 19 residues pruned to eliminate duplicates Z: 8 8.716 1.458 0.639 0.826 1.000 0.571 N 1.040 7 residues pruned to eliminate duplicates Z: 19 20.432 1.860 0.916 0.839 0.944 0.778 CB 1.069 17 residues pruned to eliminate duplicates Z: 11 14.684 2.083 0.358 0.557 1.000 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 11 5.134 1.757 0.176 0.601 0.900 0.600 CB 0.793 11 residues pruned to eliminate duplicates Z: 13 24.238 2.020 0.680 0.851 0.917 0.833 N 1.664 13 residues pruned to eliminate duplicates Z: 10 19.716 1.851 0.842 0.908 1.000 0.778 CB 1.369 10 residues pruned to eliminate duplicates Z: 9 5.419 1.936 0.042 0.896 1.000 0.875 CB 0.681 9 residues pruned to eliminate duplicates Z: 13 19.284 2.100 0.646 0.909 0.917 0.833 CB 1.247 13 residues pruned to eliminate duplicates Z: 6 2.683 1.370 0.782 0.286 0.600 0.200 C 1.042 Z: 7 7.876 1.660 0.799 0.583 0.833 0.667 CB 1.192 Z: 14 20.734 1.884 0.900 0.750 0.923 0.538 N 1.393 14 residues pruned to eliminate duplicates Z: 8 4.588 1.705 0.141 0.372 0.714 0.429 O 1.432 8 residues pruned to eliminate duplicates Z: 10 7.689 2.023 0.224 0.484 0.778 0.667 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 13.895 2.070 0.329 0.833 1.000 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 19 16.988 1.850 0.482 0.852 1.000 0.833 CB 1.080 19 residues pruned to eliminate duplicates Z: 14 11.826 1.587 0.579 0.850 1.000 0.769 CB 0.969 Z: 12 14.391 1.712 0.832 0.768 0.818 0.364 CB 1.334 12 residues pruned to eliminate duplicates Z: 9 5.895 1.910 0.437 0.832 0.875 0.750 CB 0.651 8 residues pruned to eliminate duplicates Z: 12 7.765 1.767 0.392 0.503 0.909 0.545 CB 1.045 12 residues pruned to eliminate duplicates Z: 6 3.345 1.253 0.099 0.535 1.000 0.600 O 1.048 Z: 11 14.675 1.967 0.630 0.875 1.000 0.600 CB 1.052 13 residues pruned to eliminate duplicates Z: 11 13.456 1.850 0.520 0.909 0.900 0.700 CB 1.194 10 residues pruned to eliminate duplicates Z: 6 5.335 1.541 0.375 0.822 1.000 0.800 CB 0.852 Z: 9 6.572 1.616 0.478 0.414 0.875 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 7 6.626 1.731 0.030 0.777 1.000 1.000 CB 1.188 Z: 6 4.685 1.589 0.890 0.688 0.800 0.200 CB 0.734 Z: 15 19.628 1.899 0.345 0.888 0.929 0.929 CA 1.594 15 residues pruned to eliminate duplicates Z: 6 13.786 1.962 1.080 0.588 1.000 0.800 CB 1.388 6 residues pruned to eliminate duplicates Z: 7 8.907 1.817 1.095 0.664 0.833 0.667 CB 0.985 Z: 7 4.215 1.365 0.714 0.566 0.667 0.333 CA 1.035 Z: 12 8.624 2.063 0.237 0.487 0.909 0.636 CB 1.135 12 residues pruned to eliminate duplicates Z: 10 7.780 2.006 0.316 0.881 1.000 0.889 CB 0.711 10 residues pruned to eliminate duplicates Z: 11 14.768 2.008 1.021 0.677 0.900 0.300 CB 1.086 11 residues pruned to eliminate duplicates Z: 10 11.778 1.772 0.532 0.895 0.889 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 7 8.547 1.877 0.881 0.505 0.833 0.833 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 4.668 1.748 0.652 0.828 1.000 1.000 CB 0.545 6 residues pruned to eliminate duplicates Z: 6 7.442 1.516 0.406 0.785 1.000 0.800 CA 1.215 Z: 15 13.660 1.881 0.599 0.869 1.000 0.857 CB 0.887 15 residues pruned to eliminate duplicates Z: 10 5.291 1.915 0.045 0.355 0.889 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 12 8.605 1.406 0.716 0.779 0.818 0.727 CB 1.028 7 residues pruned to eliminate duplicates Z: 8 6.023 1.683 0.478 0.760 0.857 0.571 CB 0.848 8 residues pruned to eliminate duplicates Z: 11 6.381 1.884 0.248 0.432 0.900 0.400 CB 1.023 11 residues pruned to eliminate duplicates Z: 18 17.712 1.878 0.705 0.818 0.941 0.765 CB 1.081 18 residues pruned to eliminate duplicates Z: 6 7.040 1.787 0.773 0.617 0.800 0.600 CA 1.112 6 residues pruned to eliminate duplicates Z: 11 12.392 2.008 0.408 0.905 0.900 0.900 CB 1.096 11 residues pruned to eliminate duplicates Z: 6 3.200 1.746 0.593 0.862 1.000 0.800 CB 0.378 Z: 6 10.785 1.865 0.599 0.546 1.000 0.800 CB 1.546 Z: 7 4.745 1.493 0.028 0.776 0.833 0.667 O 1.187 7 residues pruned to eliminate duplicates Z: 15 10.401 1.541 0.687 0.810 0.929 0.786 CB 0.880 15 residues pruned to eliminate duplicates Z: 7 2.083 1.390 0.512 0.227 0.667 0.500 N 0.834 Z: 7 7.993 1.843 0.772 0.728 1.000 0.833 CB 0.813 Z: 6 2.236 1.478 0.098 0.369 0.600 0.600 O 1.183 Z: 7 6.359 1.791 0.215 0.561 0.833 0.333 CB 1.349 8 residues pruned to eliminate duplicates Z: 9 6.839 1.971 0.631 0.897 0.875 0.750 CB 0.615 9 residues pruned to eliminate duplicates Z: 7 7.673 1.692 0.289 0.521 1.000 0.500 N 1.407 Z: 12 9.184 1.545 0.555 0.767 1.000 0.545 CB 0.910 14 residues pruned to eliminate duplicates 7 1.821 1.548 0.686 0.742 0.667 0.667 CB 0.344 ? Z: 15 11.724 1.810 0.606 0.527 0.857 0.643 CB 1.225 12 residues pruned to eliminate duplicates Z: 6 4.311 1.572 0.230 0.805 1.000 0.600 CB 0.764 Z: 9 3.495 1.484 -0.145 0.422 0.875 0.500 N 1.206 6 residues pruned to eliminate duplicates 6 1.312 1.472 0.436 0.299 0.600 0.400 N 0.579 ? Z: 13 12.726 1.452 0.538 0.893 1.000 0.500 N 1.182 Z: 8 6.978 1.830 0.209 0.897 1.000 0.714 CB 0.854 6 residues pruned to eliminate duplicates 6 1.294 1.166 0.030 0.400 0.800 0.400 CB 0.670 ? Z: 9 7.999 1.630 0.612 0.472 0.875 0.250 CB 1.265 Z: 11 10.176 1.668 0.622 0.856 1.000 0.900 CB 0.876 11 residues pruned to eliminate duplicates Z: 8 5.442 1.606 0.414 0.321 0.857 0.429 CB 1.287 6 residues pruned to eliminate duplicates Z: 8 10.099 1.713 0.908 0.705 1.000 0.714 CB 0.969 8 residues pruned to eliminate duplicates Z: 15 10.716 1.473 0.318 0.784 0.929 0.643 CA 1.237 15 residues pruned to eliminate duplicates Z: 7 3.428 1.639 -0.004 0.851 1.000 0.833 CB 0.634 6 residues pruned to eliminate duplicates Z: 7 2.445 1.597 0.206 0.394 0.833 0.667 CB 0.695 Z: 10 3.949 1.475 0.600 0.522 0.889 0.556 CB 0.614 Z: 11 4.892 1.579 0.157 0.328 0.800 0.500 CB 1.279 Z: 8 9.067 1.795 0.523 0.683 0.714 0.429 CB 1.483 8 residues pruned to eliminate duplicates Z: 9 9.038 1.820 0.568 0.789 1.000 0.875 CB 0.869 9 residues pruned to eliminate duplicates Z: 13 5.760 1.560 0.142 0.431 0.750 0.500 N 1.338 9 residues pruned to eliminate duplicates Z: 7 5.605 1.930 0.895 0.765 0.833 0.667 CB 0.593 7 residues pruned to eliminate duplicates Z: 9 8.041 1.476 0.309 0.781 0.875 0.750 CA 1.313 9 residues pruned to eliminate duplicates Z: 14 25.695 2.008 0.732 0.876 0.923 0.615 N 1.613 14 residues pruned to eliminate duplicates Z: 8 7.948 1.752 0.554 0.732 1.000 0.714 CB 0.896 8 residues pruned to eliminate duplicates Z: 6 4.810 1.605 0.607 0.629 1.000 0.400 CB 0.739 Z: 17 6.814 1.459 0.732 0.356 0.750 0.438 N 1.050 Z: 6 2.564 1.292 0.516 0.445 0.600 0.400 N 1.032 Z: 10 2.833 1.363 0.503 0.413 0.556 0.333 N 0.909 6 residues pruned to eliminate duplicates Z: 6 5.263 1.602 0.171 0.610 0.800 0.800 CB 1.412 Z: 8 2.990 1.683 0.087 0.317 0.714 0.286 CB 1.058 Z: 7 3.490 1.524 0.834 0.290 0.667 0.500 CB 0.968 Z: 6 2.011 1.412 0.594 0.217 0.600 0.400 CB 0.928 Z: 10 4.987 1.564 0.407 0.425 0.889 0.556 CB 0.918 8 residues pruned to eliminate duplicates Z: 11 4.819 1.459 0.289 0.391 0.900 0.700 N 1.011 Z: 13 16.525 1.714 1.129 0.779 0.833 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 9 6.293 1.739 0.443 0.812 0.750 0.625 CB 0.901 9 residues pruned to eliminate duplicates Z: 6 2.434 1.404 0.142 0.434 0.600 0.400 O 1.212 Z: 10 5.637 1.634 0.558 0.406 0.889 0.333 CB 0.917 6 1.887 1.548 0.208 0.459 0.800 0.600 CB 0.588 ? Z: 12 7.033 1.684 0.144 0.861 1.000 0.818 CB 0.809 12 residues pruned to eliminate duplicates Z: 9 8.456 1.923 0.827 0.816 0.875 0.750 CB 0.739 12 residues pruned to eliminate duplicates Z: 8 5.739 1.474 0.390 0.543 0.857 0.714 N 1.184 9 residues pruned to eliminate duplicates 8 1.456 1.333 0.187 0.190 0.571 0.571 CB 0.882 ? Z: 9 4.363 1.593 0.303 0.383 0.750 0.500 O 1.122 Z: 10 8.200 1.659 0.649 0.577 1.000 0.333 CB 0.928 10 residues pruned to eliminate duplicates Z: 8 2.767 1.297 0.267 0.600 0.714 0.429 CB 0.810 8 residues pruned to eliminate duplicates Z: 17 8.447 1.537 0.663 0.449 0.812 0.562 CB 1.072 18 residues pruned to eliminate duplicates Z: 8 5.209 1.511 0.598 0.594 0.857 0.571 CB 0.869 8 residues pruned to eliminate duplicates Z: 6 4.766 1.430 0.759 0.504 0.800 0.600 CA 1.054 7 residues pruned to eliminate duplicates Z: 6 2.474 1.272 0.379 0.492 0.800 0.400 C 0.795 Z: 9 3.152 1.322 0.402 0.356 0.875 0.500 N 0.803 Z: 6 2.935 1.488 0.165 0.631 1.000 0.800 CB 0.670 Z: 8 5.411 1.723 -0.009 0.645 0.857 0.571 CB 1.221 Z: 6 5.348 1.648 0.269 0.343 1.000 0.600 N 1.357 6 residues pruned to eliminate duplicates Z: 10 2.248 1.373 0.788 0.078 0.667 0.333 N 0.792 7 residues pruned to eliminate duplicates Z: 12 2.903 1.677 0.390 0.246 0.636 0.545 CB 0.791 Z: 7 4.095 1.886 0.013 0.497 1.000 0.833 CB 0.878 Z: 6 3.979 1.477 0.212 0.555 0.800 0.600 O 1.177 Z: 6 3.585 1.343 0.143 0.715 0.800 0.600 N 1.075 Z: 11 7.512 1.477 0.256 0.865 0.900 0.700 N 1.043 11 residues pruned to eliminate duplicates 6 1.898 1.305 0.635 0.368 0.600 0.400 CA 0.764 ? 6 1.988 1.379 -0.428 0.698 1.000 0.400 O 0.941 ? Z: 10 12.652 2.037 0.571 0.777 1.000 1.000 CB 1.032 10 residues pruned to eliminate duplicates 7 1.752 1.547 0.250 0.429 0.667 0.667 CB 0.597 ? Z: 14 7.630 1.632 0.263 0.465 0.769 0.692 O 1.383 15 residues pruned to eliminate duplicates Z: 7 3.880 1.372 0.505 0.501 0.667 0.333 CB 1.149 Z: 12 11.090 1.842 0.440 0.684 1.000 0.727 CB 1.064 12 residues pruned to eliminate duplicates Z: 6 7.231 2.139 0.341 0.642 1.000 0.600 CB 0.987 6 residues pruned to eliminate duplicates Z: 7 5.268 1.947 0.576 0.455 0.667 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 11 5.432 1.708 0.257 0.367 0.800 0.500 CB 1.153 Z: 6 3.261 1.345 0.416 0.766 1.000 0.600 CB 0.605 3 residues pruned to eliminate duplicates Z: 11 6.266 1.703 0.533 0.807 1.000 0.800 CB 0.580 7 residues pruned to eliminate duplicates Z: 12 8.368 1.850 0.109 0.891 1.000 0.909 CB 0.884 12 residues pruned to eliminate duplicates Z: 8 5.515 1.632 0.545 0.780 0.857 0.714 CB 0.753 Z: 6 3.425 1.504 0.908 0.276 0.800 0.400 CB 0.860 Z: 24 11.005 1.763 0.353 0.347 0.826 0.609 N 1.375 42 residues pruned to eliminate duplicates Z: 13 8.632 1.433 0.916 0.558 0.917 0.833 CB 0.935 Z: 13 5.619 1.519 0.453 0.193 0.833 0.333 N 1.271 14 residues pruned to eliminate duplicates Z: 7 2.890 1.476 0.293 0.359 0.833 0.500 CB 0.863 Using tripeptides from previous cycle as seeds Z: 6 3.730 1.568 -0.065 0.399 1.000 0.800 CA 1.266 6 residues pruned to eliminate duplicates Z: 16 17.365 2.010 0.430 0.841 1.000 0.667 CB 1.163 16 residues pruned to eliminate duplicates Z: 11 12.168 2.078 0.811 0.725 0.800 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 22 15.576 1.772 0.516 0.764 1.000 0.810 CB 1.001 22 residues pruned to eliminate duplicates Z: 11 12.457 2.007 0.546 0.783 0.900 0.800 CB 1.099 11 residues pruned to eliminate duplicates Z: 12 13.413 1.974 0.515 0.913 1.000 1.000 CB 0.957 12 residues pruned to eliminate duplicates Z: 14 12.067 1.843 0.366 0.751 1.000 0.923 CB 1.063 14 residues pruned to eliminate duplicates Z: 16 18.910 2.015 0.569 0.860 1.000 0.867 CB 1.136 16 residues pruned to eliminate duplicates Z: 10 8.394 1.800 0.629 0.701 0.778 0.667 CB 1.022 10 residues pruned to eliminate duplicates Z: 20 17.884 1.858 0.568 0.782 1.000 0.947 CB 1.098 20 residues pruned to eliminate duplicates Z: 15 13.547 1.820 0.851 0.702 0.929 0.571 CB 0.963 15 residues pruned to eliminate duplicates Z: 19 18.114 1.856 0.707 0.781 0.944 0.667 CB 1.114 19 residues pruned to eliminate duplicates Z: 16 16.412 1.897 0.722 0.749 1.000 0.600 CB 1.039 16 residues pruned to eliminate duplicates Z: 10 5.502 1.780 0.267 0.441 0.889 0.556 CB 0.972 10 residues pruned to eliminate duplicates Z: 29 9.735 1.748 0.459 0.343 0.821 0.429 CB 1.042 26 residues pruned to eliminate duplicates Z: 9 6.063 1.741 0.498 0.575 0.875 0.500 CB 0.874 9 residues pruned to eliminate duplicates Z: 21 11.272 1.771 0.188 0.626 0.950 0.800 CB 1.120 21 residues pruned to eliminate duplicates Z: 9 12.108 1.995 0.447 0.666 0.875 0.625 N 1.453 9 residues pruned to eliminate duplicates Z: 12 11.464 1.809 0.487 0.530 0.909 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 10 14.096 1.995 0.610 0.580 0.889 0.556 N 1.525 10 residues pruned to eliminate duplicates Z: 14 11.034 1.791 0.614 0.444 0.846 0.538 CB 1.326 14 residues pruned to eliminate duplicates Z: 10 9.861 1.870 0.269 0.679 0.889 0.778 CB 1.322 10 residues pruned to eliminate duplicates Z: 15 13.100 1.675 0.637 0.582 0.929 0.643 CB 1.271 15 residues pruned to eliminate duplicates Z: 20 11.977 1.680 0.434 0.533 0.947 0.579 CB 1.165 15 residues pruned to eliminate duplicates Z: 11 10.173 1.832 0.308 0.887 1.000 0.900 CB 0.968 11 residues pruned to eliminate duplicates Z: 13 8.458 1.748 0.614 0.633 1.000 0.417 CB 0.763 9 residues pruned to eliminate duplicates Z: 10 13.102 1.801 0.868 0.765 1.000 0.667 CB 1.026 10 residues pruned to eliminate duplicates Z: 18 7.878 1.746 0.485 0.629 0.882 0.353 CB 0.740 18 residues pruned to eliminate duplicates Z: 20 9.846 1.726 0.527 0.651 0.947 0.632 CB 0.786 20 residues pruned to eliminate duplicates Z: 10 5.836 1.829 0.400 0.582 0.889 0.667 CB 0.790 10 residues pruned to eliminate duplicates Z: 9 6.404 1.877 0.685 0.278 0.875 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 10 7.907 1.785 0.450 0.436 0.889 0.444 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 8.956 1.773 0.520 0.478 1.000 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 8 5.860 1.760 0.333 0.558 0.857 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 5.702 1.945 0.348 0.747 0.800 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 21 17.196 2.017 0.687 0.467 0.850 0.500 CB 1.375 21 residues pruned to eliminate duplicates Z: 21 14.264 2.052 0.550 0.465 0.750 0.550 CB 1.386 21 residues pruned to eliminate duplicates Z: 11 8.979 1.970 0.587 0.443 0.700 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 13 6.451 1.971 0.209 0.367 0.667 0.333 CB 1.351 13 residues pruned to eliminate duplicates Z: 15 8.198 1.883 0.403 0.318 0.786 0.286 CB 1.290 15 residues pruned to eliminate duplicates Z: 15 8.368 1.825 0.346 0.392 0.857 0.571 CB 1.190 15 residues pruned to eliminate duplicates Z: 23 11.660 1.940 0.560 0.437 0.727 0.545 CB 1.206 23 residues pruned to eliminate duplicates Z: 10 5.428 1.468 0.629 0.467 0.889 0.333 CB 0.880 10 residues pruned to eliminate duplicates Z: 8 9.152 1.638 0.666 0.519 1.000 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 5.079 1.638 0.605 0.435 0.875 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 9 5.604 1.634 0.433 0.472 0.875 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 6 8.804 1.669 0.734 0.648 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 15 10.346 1.795 0.446 0.470 0.857 0.571 CB 1.281 15 residues pruned to eliminate duplicates Z: 6 13.418 2.199 0.352 0.598 1.000 0.600 CA 1.839 6 residues pruned to eliminate duplicates Z: 6 8.933 1.836 0.641 0.455 1.000 0.800 CA 1.388 6 residues pruned to eliminate duplicates Z: 10 8.130 1.844 0.221 0.356 0.889 0.444 CB 1.583 10 residues pruned to eliminate duplicates Z: 9 10.455 1.902 0.318 0.394 1.000 0.375 N 1.650 9 residues pruned to eliminate duplicates Z: 7 5.583 1.701 0.305 0.681 0.833 0.500 N 1.043 7 residues pruned to eliminate duplicates Z: 6 5.217 1.820 -0.195 0.624 1.000 0.600 CB 1.417 6 residues pruned to eliminate duplicates Z: 8 6.486 1.677 0.398 0.601 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 4.602 1.574 0.465 0.649 0.667 0.333 N 0.869 10 residues pruned to eliminate duplicates Z: 9 6.042 1.694 0.326 0.687 0.875 0.625 CB 0.916 9 residues pruned to eliminate duplicates Z: 12 6.068 1.450 0.405 0.724 0.727 0.455 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 6.361 1.569 0.585 0.777 0.875 0.875 CB 0.809 9 residues pruned to eliminate duplicates Z: 11 9.268 1.624 0.481 0.814 0.900 0.800 CB 1.030 14 residues pruned to eliminate duplicates Z: 13 11.248 1.629 0.636 0.879 1.000 0.750 CB 0.884 14 residues pruned to eliminate duplicates Z: 9 11.260 1.692 0.816 0.828 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 7 5.525 1.719 0.460 0.547 0.833 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 12 9.532 1.631 0.734 0.751 1.000 0.636 CB 0.812 11 residues pruned to eliminate duplicates Z: 11 10.315 1.673 0.620 0.873 1.000 0.800 CB 0.877 11 residues pruned to eliminate duplicates Z: 8 10.154 1.711 0.746 0.872 1.000 1.000 CB 0.936 8 residues pruned to eliminate duplicates Z: 10 5.200 1.578 0.664 0.832 1.000 0.667 CB 0.496 10 residues pruned to eliminate duplicates Z: 7 5.679 1.835 0.498 0.828 1.000 0.833 CB 0.635 7 residues pruned to eliminate duplicates Z: 8 7.707 1.894 0.279 0.635 0.857 0.571 CB 1.236 6 residues pruned to eliminate duplicates Z: 7 4.277 1.743 0.901 0.632 0.667 0.500 CB 0.698 7 residues pruned to eliminate duplicates Z: 23 11.187 1.816 0.440 0.471 0.864 0.455 CB 1.087 22 residues pruned to eliminate duplicates Z: 10 19.249 1.735 0.828 0.888 1.000 0.778 N 1.457 10 residues pruned to eliminate duplicates Z: 22 9.348 1.665 0.575 0.442 0.810 0.429 CB 1.020 13 residues pruned to eliminate duplicates Z: 9 14.668 1.788 0.732 0.783 1.000 0.625 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 8.727 1.731 0.859 0.790 0.800 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 5.626 1.829 0.375 0.521 0.857 0.714 CB 0.967 8 residues pruned to eliminate duplicates Z: 7 4.942 1.868 0.092 0.428 1.000 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 16 5.194 1.670 0.174 0.386 0.867 0.467 CB 0.890 16 residues pruned to eliminate duplicates Z: 7 4.895 1.871 0.039 0.506 0.833 0.833 CB 1.226 7 residues pruned to eliminate duplicates Z: 12 10.509 2.043 0.273 0.521 0.909 0.636 CB 1.313 12 residues pruned to eliminate duplicates Z: 9 6.555 1.980 0.037 0.514 0.875 0.750 CB 1.273 9 residues pruned to eliminate duplicates Z: 22 12.422 1.888 0.278 0.465 0.857 0.667 CB 1.358 22 residues pruned to eliminate duplicates Z: 13 9.314 1.877 0.440 0.476 0.833 0.667 CB 1.223 Z: 6 3.093 1.650 0.363 0.196 0.800 0.200 CB 1.105 6 residues pruned to eliminate duplicates Z: 19 12.771 1.918 0.391 0.455 0.889 0.556 CB 1.329 19 residues pruned to eliminate duplicates Z: 14 8.026 1.779 0.566 0.382 0.923 0.615 CB 0.982 14 residues pruned to eliminate duplicates Z: 12 5.098 1.683 0.531 0.138 0.818 0.364 CB 1.144 10 residues pruned to eliminate duplicates Z: 13 33.677 2.089 0.812 0.898 1.000 0.917 N 1.837 14 residues pruned to eliminate duplicates Z: 15 26.748 1.882 0.877 0.880 0.929 0.786 N 1.580 15 residues pruned to eliminate duplicates Z: 19 21.677 1.966 0.681 0.670 0.833 0.556 CB 1.586 19 residues pruned to eliminate duplicates Z: 15 22.466 2.018 0.549 0.725 0.929 0.857 N 1.689 15 residues pruned to eliminate duplicates Z: 19 19.517 1.979 0.577 0.623 0.833 0.500 CB 1.575 19 residues pruned to eliminate duplicates Z: 11 18.000 2.071 0.729 0.690 0.800 0.500 CB 1.669 11 residues pruned to eliminate duplicates Z: 19 24.382 1.986 0.666 0.714 0.889 0.611 CB 1.609 19 residues pruned to eliminate duplicates Z: 21 24.680 1.929 0.692 0.692 0.950 0.700 CB 1.492 21 residues pruned to eliminate duplicates Z: 17 17.632 1.915 0.623 0.632 0.875 0.375 CB 1.432 17 residues pruned to eliminate duplicates Z: 14 24.480 2.041 0.761 0.809 0.923 0.385 CB 1.564 14 residues pruned to eliminate duplicates Z: 11 18.803 1.936 1.137 0.633 0.800 0.100 CB 1.586 11 residues pruned to eliminate duplicates Z: 15 7.781 1.779 0.402 0.383 0.786 0.357 CB 1.202 15 residues pruned to eliminate duplicates Z: 18 12.101 1.802 0.872 0.399 0.765 0.176 CB 1.265 18 residues pruned to eliminate duplicates Z: 17 7.946 1.727 0.283 0.410 0.812 0.500 CB 1.213 17 residues pruned to eliminate duplicates Z: 11 5.347 1.618 0.453 0.491 0.900 0.800 CB 0.806 11 residues pruned to eliminate duplicates Z: 17 23.616 1.978 0.644 0.677 0.938 0.625 CB 1.645 17 residues pruned to eliminate duplicates Z: 11 5.957 1.702 0.191 0.460 0.900 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 7 9.477 1.876 0.931 0.809 0.833 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 6 5.410 1.820 0.679 0.816 0.800 0.800 CB 0.752 6 residues pruned to eliminate duplicates Z: 7 4.156 1.491 0.384 0.459 0.833 0.333 N 1.029 8 residues pruned to eliminate duplicates Z: 6 3.052 1.178 0.452 0.437 0.800 0.600 N 1.065 6 residues pruned to eliminate duplicates Z: 6 3.497 1.374 0.447 0.451 0.800 0.800 N 1.034 6 residues pruned to eliminate duplicates Z: 13 9.728 1.926 0.423 0.521 0.833 0.333 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 13.086 1.842 0.580 0.808 1.000 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 10 8.598 1.918 0.408 0.686 0.889 0.667 CB 1.007 10 residues pruned to eliminate duplicates Z: 15 8.783 1.727 0.552 0.498 0.857 0.500 CB 1.023 15 residues pruned to eliminate duplicates Z: 11 14.500 1.721 0.545 0.793 1.000 0.700 CB 1.334 11 residues pruned to eliminate duplicates Z: 14 8.676 1.891 0.271 0.558 0.923 0.462 CB 1.025 14 residues pruned to eliminate duplicates Z: 10 13.993 1.805 0.508 0.779 1.000 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 9 13.030 1.859 0.851 0.536 1.000 0.750 CA 1.293 16 residues pruned to eliminate duplicates Z: 6 4.958 1.453 0.651 0.332 1.000 0.200 O 1.111 5 residues pruned to eliminate duplicates Z: 6 4.435 1.378 1.353 0.243 0.800 0.400 N 1.029 6 residues pruned to eliminate duplicates Z: 15 7.970 1.770 0.654 0.289 0.857 0.286 CB 1.076 15 residues pruned to eliminate duplicates Z: 8 14.601 1.971 0.833 0.484 1.000 0.571 CB 1.553 14 residues pruned to eliminate duplicates Z: 7 4.885 1.625 0.687 0.350 1.000 0.667 CB 0.856 Z: 8 4.903 1.405 0.088 0.744 1.000 0.429 CA 0.975 8 residues pruned to eliminate duplicates Z: 16 5.911 1.726 0.326 0.475 0.800 0.600 CB 0.855 16 residues pruned to eliminate duplicates Z: 8 5.479 1.489 0.317 0.630 0.857 0.429 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 3.499 1.476 0.165 0.424 1.000 1.000 CB 0.985 3 residues pruned to eliminate duplicates Z: 10 17.980 1.804 0.714 0.900 0.889 0.778 N 1.557 9 residues pruned to eliminate duplicates Z: 11 16.921 1.860 0.805 0.895 0.900 0.700 CB 1.270 11 residues pruned to eliminate duplicates Z: 11 15.328 1.818 0.602 0.858 0.900 0.800 CB 1.362 12 residues pruned to eliminate duplicates Z: 10 13.792 1.867 0.719 0.827 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 11 10.317 1.839 0.425 0.650 0.700 0.400 CB 1.547 11 residues pruned to eliminate duplicates Z: 11 14.816 1.796 0.666 0.825 0.800 0.600 CB 1.477 11 residues pruned to eliminate duplicates Z: 19 9.432 1.634 0.552 0.494 0.778 0.556 CB 1.134 19 residues pruned to eliminate duplicates Z: 13 16.643 1.752 0.730 0.716 0.917 0.583 CB 1.422 13 residues pruned to eliminate duplicates Z: 9 8.657 1.730 0.883 0.324 0.875 0.375 N 1.303 9 residues pruned to eliminate duplicates Z: 35 12.498 1.895 0.194 0.453 0.824 0.441 CB 1.208 57 residues pruned to eliminate duplicates Z: 11 7.505 1.849 0.230 0.266 0.900 0.200 N 1.514 11 residues pruned to eliminate duplicates Z: 30 16.594 1.922 0.502 0.486 0.862 0.448 CB 1.257 30 residues pruned to eliminate duplicates Z: 11 11.025 1.851 0.494 0.423 0.900 0.500 CB 1.518 11 residues pruned to eliminate duplicates Z: 15 9.700 1.651 0.414 0.367 0.929 0.643 N 1.380 15 residues pruned to eliminate duplicates Z: 11 10.979 1.820 0.565 0.396 0.900 0.500 N 1.511 11 residues pruned to eliminate duplicates Z: 15 9.682 1.704 0.501 0.391 0.857 0.571 CB 1.326 15 residues pruned to eliminate duplicates Z: 17 13.324 1.912 0.383 0.666 0.875 0.750 CB 1.234 17 residues pruned to eliminate duplicates Z: 12 17.340 2.165 0.376 0.840 0.909 0.727 CB 1.441 Z: 14 18.363 2.061 0.321 0.843 1.000 0.846 CB 1.393 13 residues pruned to eliminate duplicates Z: 13 20.239 2.145 0.486 0.845 1.000 0.667 CB 1.363 13 residues pruned to eliminate duplicates Z: 15 13.819 2.152 0.304 0.736 0.929 0.714 CB 1.147 15 residues pruned to eliminate duplicates Z: 14 8.660 2.178 0.090 0.661 0.846 0.615 CB 1.030 14 residues pruned to eliminate duplicates Z: 13 14.953 2.203 0.276 0.793 0.917 0.667 CB 1.295 13 residues pruned to eliminate duplicates Z: 14 15.305 2.194 0.306 0.736 0.923 0.692 CB 1.299 14 residues pruned to eliminate duplicates Z: 19 14.162 2.040 0.577 0.602 0.778 0.722 CB 1.211 19 residues pruned to eliminate duplicates Z: 22 15.429 2.016 0.553 0.621 0.857 0.571 CB 1.118 15 residues pruned to eliminate duplicates Z: 13 19.209 2.068 0.580 0.876 1.000 0.583 CB 1.234 12 residues pruned to eliminate duplicates Z: 13 17.949 2.088 0.627 0.888 1.000 0.750 CB 1.099 13 residues pruned to eliminate duplicates Z: 17 12.656 2.118 0.400 0.708 0.875 0.625 CB 1.010 17 residues pruned to eliminate duplicates Z: 10 10.002 2.157 0.231 0.551 0.889 0.556 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 6.378 2.025 0.432 0.178 0.778 0.333 CB 1.391 10 residues pruned to eliminate duplicates Z: 10 10.785 2.192 0.375 0.339 0.889 0.333 CB 1.600 21 residues pruned to eliminate duplicates Z: 14 7.635 1.690 0.414 0.734 0.923 0.615 CB 0.778 14 residues pruned to eliminate duplicates Z: 12 10.648 1.915 0.353 0.737 1.000 0.727 CB 1.002 12 residues pruned to eliminate duplicates Z: 12 7.362 1.656 0.467 0.501 0.818 0.364 CB 1.115 12 residues pruned to eliminate duplicates Z: 14 11.226 1.830 0.409 0.743 0.846 0.538 CB 1.148 15 residues pruned to eliminate duplicates Z: 12 12.409 1.890 0.460 0.903 1.000 0.636 CB 0.966 11 residues pruned to eliminate duplicates Z: 9 5.509 1.863 0.510 0.630 0.500 0.375 CB 1.226 9 residues pruned to eliminate duplicates Z: 11 6.260 1.906 0.291 0.786 1.000 0.800 CB 0.626 11 residues pruned to eliminate duplicates Z: 12 10.995 1.930 0.160 0.864 1.000 0.818 CB 1.086 12 residues pruned to eliminate duplicates Z: 11 11.585 1.966 0.165 0.893 1.000 0.800 CB 1.148 11 residues pruned to eliminate duplicates Z: 15 9.849 1.749 0.537 0.690 0.786 0.571 CB 1.047 15 residues pruned to eliminate duplicates Z: 11 16.032 1.999 0.667 0.875 1.000 0.700 CB 1.107 11 residues pruned to eliminate duplicates Z: 11 13.133 1.985 0.514 0.880 1.000 1.000 CB 1.002 11 residues pruned to eliminate duplicates Z: 14 8.159 1.524 0.449 0.511 0.846 0.385 CB 1.198 14 residues pruned to eliminate duplicates Z: 12 10.808 1.556 0.667 0.647 0.909 0.545 N 1.205 12 residues pruned to eliminate duplicates Z: 8 5.023 1.494 0.751 0.369 0.714 0.143 O 1.169 8 residues pruned to eliminate duplicates Z: 15 7.174 1.612 0.485 0.276 0.786 0.500 N 1.314 15 residues pruned to eliminate duplicates Z: 28 7.915 1.501 0.381 0.366 0.741 0.519 CB 1.145 27 residues pruned to eliminate duplicates Z: 12 10.510 1.509 0.375 0.835 0.909 0.727 O 1.258 12 residues pruned to eliminate duplicates 361 residues left after pruning, divided into chains as follows: A: 7 B: 26 C: 6 D: 7 E: 6 F: 9 G: 41 H: 17 I: 21 J: 13 K: 15 L: 24 M: 25 N: 7 O: 8 P: 12 Q: 9 R: 11 S: 21 T: 11 U: 13 V: 24 W: 20 X: 8 CC for partial structure against native data = 24.80 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.483, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.570, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.770 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.696, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.696, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2513 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 548 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.765 1.937 0.825 0.863 0.867 0.800 CB 1.531 B: 8 8.092 1.943 0.359 0.560 1.000 0.714 CB 1.092 C: 10 17.753 2.083 0.580 0.865 0.889 0.889 CB 1.483 D: 6 7.533 1.944 0.436 0.679 0.800 0.800 CB 1.280 E: 15 17.262 2.063 0.413 0.506 0.929 0.643 CB 1.695 F: 13 12.501 2.042 0.706 0.748 0.917 0.583 CB 0.906 G: 8 6.344 1.672 0.310 0.635 0.857 0.571 CA 1.125 7 residues pruned to eliminate duplicates H: 7 7.657 1.767 0.919 0.423 0.833 0.333 CB 1.198 7 residues pruned to eliminate duplicates I: 11 11.235 1.929 0.313 0.849 0.900 0.700 CB 1.155 J: 15 21.604 1.994 0.526 0.834 0.857 0.786 CB 1.660 15 residues pruned to eliminate duplicates K: 12 7.617 1.748 0.419 0.475 0.727 0.545 CB 1.306 L: 12 17.611 1.942 0.779 0.837 1.000 0.727 CB 1.149 10 residues pruned to eliminate duplicates M: 14 29.674 2.034 0.831 0.911 1.000 0.615 N 1.566 16 residues pruned to eliminate duplicates N: 11 11.719 1.877 0.364 0.811 0.900 0.700 CB 1.227 11 residues pruned to eliminate duplicates O: 15 26.982 1.938 0.723 0.923 1.000 0.786 CB 1.518 15 residues pruned to eliminate duplicates P: 14 16.961 2.031 0.573 0.501 1.000 0.769 CB 1.471 17 residues pruned to eliminate duplicates Q: 14 14.912 1.978 0.396 0.882 0.923 0.615 CB 1.175 R: 15 12.238 1.753 0.442 0.827 1.000 0.786 CB 0.975 S: 12 16.597 1.741 0.473 0.833 1.000 0.818 CB 1.464 11 residues pruned to eliminate duplicates T: 13 3.691 1.703 0.196 0.254 0.750 0.333 CB 0.925 U: 21 12.949 2.041 0.471 0.514 0.750 0.550 CB 1.268 V: 10 16.028 1.883 0.553 0.828 1.000 0.778 CB 1.375 W: 11 13.445 1.874 0.426 0.899 0.900 0.800 CB 1.263 10 residues pruned to eliminate duplicates X: 8 11.821 2.021 0.362 0.869 1.000 0.857 CB 1.185 6 residues pruned to eliminate duplicates Y: 10 8.691 1.729 0.448 0.863 1.000 0.667 CB 0.849 10 residues pruned to eliminate duplicates Z: 15 24.980 2.002 0.582 0.867 0.929 0.929 N 1.661 15 residues pruned to eliminate duplicates Z: 9 5.089 1.705 0.560 0.291 0.625 0.500 CB 1.369 Z: 10 10.932 1.752 0.557 0.681 0.889 0.333 N 1.273 10 residues pruned to eliminate duplicates Z: 10 16.114 1.917 0.642 0.840 1.000 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 19 4.934 1.705 0.274 0.194 0.722 0.222 CB 1.068 11 residues pruned to eliminate duplicates Z: 14 23.952 2.065 0.342 0.903 1.000 0.923 CA 1.709 14 residues pruned to eliminate duplicates Z: 20 14.762 1.832 0.442 0.685 1.000 0.789 CB 1.081 Z: 15 21.052 1.992 0.333 0.834 1.000 0.857 N 1.588 15 residues pruned to eliminate duplicates Z: 21 18.386 2.036 0.554 0.519 0.900 0.650 CB 1.417 21 residues pruned to eliminate duplicates Z: 9 4.718 1.602 0.459 0.330 0.750 0.500 O 1.147 Z: 14 15.511 1.784 0.695 0.551 0.923 0.692 CB 1.466 13 residues pruned to eliminate duplicates Z: 7 5.986 1.738 0.381 0.675 0.833 0.667 CA 1.040 5 residues pruned to eliminate duplicates Z: 16 12.172 1.762 0.497 0.725 0.933 0.600 CB 1.043 Z: 7 7.578 1.790 0.490 0.543 0.833 0.667 N 1.335 7 residues pruned to eliminate duplicates Z: 11 15.356 1.878 0.578 0.728 0.800 0.500 N 1.668 11 residues pruned to eliminate duplicates Z: 10 14.740 1.744 0.507 0.865 1.000 0.889 CB 1.370 13 residues pruned to eliminate duplicates Z: 15 15.250 1.920 0.628 0.835 1.000 0.500 CB 0.976 14 residues pruned to eliminate duplicates Z: 11 11.727 2.020 0.598 0.504 1.000 0.500 CB 1.145 Z: 14 24.683 2.030 0.549 0.876 0.923 0.769 N 1.713 14 residues pruned to eliminate duplicates Z: 9 14.463 1.990 0.351 0.862 1.000 0.625 CB 1.396 9 residues pruned to eliminate duplicates Z: 10 12.603 1.838 0.250 0.838 1.000 0.667 CB 1.366 11 residues pruned to eliminate duplicates Z: 11 10.782 1.821 0.431 0.832 0.900 0.700 CB 1.092 11 residues pruned to eliminate duplicates Z: 14 9.694 1.650 0.313 0.852 0.923 0.846 CB 0.994 Z: 11 18.111 2.042 0.557 0.840 1.000 1.000 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 13.100 1.844 0.405 0.837 0.909 0.636 CB 1.255 11 residues pruned to eliminate duplicates Z: 8 15.122 1.857 1.062 0.599 0.857 0.714 O 1.585 Z: 13 17.715 1.996 0.512 0.877 1.000 0.750 CB 1.230 14 residues pruned to eliminate duplicates Z: 14 12.141 1.704 0.432 0.830 0.923 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 2.039 1.825 0.319 0.876 1.000 0.800 CB 0.275 Z: 8 7.893 1.890 0.419 0.489 0.857 0.714 CB 1.312 Z: 13 8.007 1.906 0.438 0.829 0.917 0.500 CB 0.692 13 residues pruned to eliminate duplicates Z: 13 21.164 1.955 0.301 0.883 1.000 0.750 CA 1.737 13 residues pruned to eliminate duplicates Z: 14 10.006 1.661 0.267 0.886 1.000 0.769 CB 0.951 14 residues pruned to eliminate duplicates Z: 14 12.309 1.915 0.365 0.878 0.923 0.692 CB 1.027 14 residues pruned to eliminate duplicates Z: 9 12.195 1.807 0.434 0.756 1.000 0.625 CB 1.324 Z: 14 17.906 1.801 0.490 0.870 0.923 0.846 CB 1.463 Z: 8 11.365 1.855 0.332 0.795 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 11 13.374 1.847 0.300 0.755 1.000 0.700 CB 1.404 9 residues pruned to eliminate duplicates Z: 19 11.807 1.671 0.559 0.376 0.889 0.556 CB 1.373 Z: 9 5.536 1.800 0.358 0.577 0.875 0.625 CB 0.850 9 residues pruned to eliminate duplicates Z: 10 9.167 1.776 0.284 0.819 0.889 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 16 18.701 1.709 0.523 0.844 1.000 0.667 CB 1.379 14 residues pruned to eliminate duplicates Z: 7 2.353 1.577 0.470 0.503 0.667 0.667 CB 0.620 Z: 10 8.720 1.835 0.177 0.841 0.889 0.667 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 6.656 1.642 0.352 0.396 0.900 0.700 CB 1.176 Z: 23 12.799 1.689 0.425 0.539 0.773 0.636 O 1.412 25 residues pruned to eliminate duplicates Z: 13 6.770 1.722 0.651 0.381 0.750 0.417 CB 1.041 Z: 18 12.256 1.737 0.268 0.900 1.000 0.941 CB 0.964 18 residues pruned to eliminate duplicates Z: 12 11.575 1.896 0.575 0.827 0.909 0.818 CB 0.968 11 residues pruned to eliminate duplicates Z: 9 7.588 1.713 0.441 0.823 1.000 0.750 CB 0.821 Z: 13 23.202 2.047 0.365 0.912 1.000 1.000 N 1.699 13 residues pruned to eliminate duplicates Z: 10 10.260 1.517 0.861 0.765 1.000 0.667 CB 0.958 Z: 11 16.544 2.046 0.381 0.851 1.000 0.900 CB 1.370 11 residues pruned to eliminate duplicates Z: 15 21.130 1.937 0.406 0.834 0.929 0.929 CB 1.674 15 residues pruned to eliminate duplicates Z: 7 6.482 1.839 0.158 0.499 1.000 0.667 N 1.243 Z: 10 8.922 1.985 0.401 0.762 0.778 0.556 CB 1.089 Z: 11 15.005 1.806 0.597 0.830 1.000 0.700 CB 1.236 10 residues pruned to eliminate duplicates Z: 13 8.119 1.662 0.465 0.477 0.917 0.583 CB 1.075 Z: 8 10.257 1.912 0.633 0.621 0.857 0.857 CB 1.292 8 residues pruned to eliminate duplicates Z: 15 16.983 1.969 0.278 0.815 0.857 0.857 CB 1.601 15 residues pruned to eliminate duplicates Z: 15 14.108 1.935 0.522 0.918 0.857 0.571 CB 1.053 15 residues pruned to eliminate duplicates Z: 13 3.726 1.501 0.206 0.360 0.667 0.417 CB 1.036 Z: 17 15.574 1.954 0.232 0.890 1.000 1.000 CB 1.164 27 residues pruned to eliminate duplicates Z: 8 5.838 1.540 0.351 0.554 0.857 0.714 CB 1.173 Z: 11 7.213 1.909 0.184 0.519 0.900 0.700 CB 1.101 11 residues pruned to eliminate duplicates Z: 8 2.469 1.579 0.528 0.278 0.571 0.286 CB 0.870 Z: 16 10.747 1.600 0.567 0.425 0.933 0.533 CB 1.282 Z: 12 4.669 1.539 0.432 0.363 0.818 0.545 N 0.905 12 residues pruned to eliminate duplicates Z: 8 3.992 1.413 0.344 0.350 0.857 0.571 N 1.091 Z: 8 4.846 1.563 0.409 0.342 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 11 6.096 1.899 0.435 0.419 0.900 0.700 CB 0.855 10 residues pruned to eliminate duplicates Z: 9 8.574 1.765 1.021 0.850 1.000 0.875 CB 0.629 Z: 17 4.138 1.482 0.003 0.408 0.812 0.375 CB 0.944 17 residues pruned to eliminate duplicates Z: 11 6.939 1.950 0.529 0.397 0.800 0.500 CB 1.025 13 residues pruned to eliminate duplicates Z: 9 12.260 1.874 0.488 0.861 0.875 0.750 CB 1.305 10 residues pruned to eliminate duplicates Z: 8 3.749 1.676 0.211 0.345 0.714 0.429 CA 1.157 8 residues pruned to eliminate duplicates Z: 14 18.737 1.805 0.504 0.868 1.000 0.846 CB 1.400 15 residues pruned to eliminate duplicates Z: 6 7.632 1.785 0.462 0.823 1.000 0.400 CB 0.988 5 residues pruned to eliminate duplicates Z: 9 3.303 1.567 0.365 0.321 0.625 0.375 CB 1.063 7 residues pruned to eliminate duplicates Z: 17 17.168 1.973 0.223 0.917 1.000 0.938 CB 1.255 17 residues pruned to eliminate duplicates Z: 15 18.929 1.782 0.461 0.887 1.000 0.857 CB 1.401 14 residues pruned to eliminate duplicates Z: 10 3.790 1.736 0.245 0.297 0.667 0.222 CB 1.100 Z: 6 5.625 1.741 0.414 0.718 1.000 0.800 CB 0.839 Z: 7 4.606 1.717 0.312 0.530 0.833 0.667 CB 0.973 Z: 11 8.655 1.783 0.351 0.803 0.900 0.800 CB 0.969 11 residues pruned to eliminate duplicates Z: 6 3.232 1.583 0.438 0.447 0.600 0.400 O 1.117 Z: 16 15.577 1.702 0.523 0.782 0.867 0.667 N 1.397 16 residues pruned to eliminate duplicates Z: 17 18.800 1.961 0.509 0.880 0.938 0.812 CB 1.228 17 residues pruned to eliminate duplicates Z: 16 19.764 1.993 0.432 0.898 1.000 0.800 CB 1.280 16 residues pruned to eliminate duplicates Z: 19 14.759 1.643 0.368 0.820 0.944 0.778 CB 1.241 19 residues pruned to eliminate duplicates Z: 7 6.846 1.725 0.288 0.553 1.000 1.000 N 1.195 10 residues pruned to eliminate duplicates Z: 7 6.247 1.643 0.295 0.756 0.833 0.500 CA 1.145 7 residues pruned to eliminate duplicates Z: 6 9.689 1.574 0.950 0.667 1.000 0.800 CB 1.209 Z: 8 7.839 1.930 0.200 0.419 1.000 0.571 CB 1.392 8 residues pruned to eliminate duplicates Z: 14 10.573 1.672 0.601 0.842 0.846 0.615 CB 0.965 7 residues pruned to eliminate duplicates Z: 14 10.480 1.652 0.619 0.784 0.923 0.615 CB 0.916 14 residues pruned to eliminate duplicates Z: 18 21.023 1.864 0.792 0.858 1.000 0.824 CB 1.124 17 residues pruned to eliminate duplicates Z: 12 8.176 1.961 0.199 0.834 1.000 0.636 CB 0.786 12 residues pruned to eliminate duplicates Z: 13 8.606 1.691 0.813 0.315 0.833 0.583 N 1.192 13 residues pruned to eliminate duplicates Z: 6 3.609 1.635 1.220 0.664 0.800 0.800 CB 0.477 Z: 11 15.416 1.865 0.586 0.880 1.000 0.700 CB 1.194 12 residues pruned to eliminate duplicates Z: 18 14.660 2.069 0.630 0.431 0.882 0.647 CB 1.284 18 residues pruned to eliminate duplicates Z: 14 15.976 1.813 0.612 0.847 1.000 0.846 CB 1.126 14 residues pruned to eliminate duplicates Z: 11 6.565 1.679 0.748 0.497 0.800 0.500 CB 0.887 11 residues pruned to eliminate duplicates Z: 13 15.954 1.631 0.875 0.735 1.000 0.417 CB 1.220 11 residues pruned to eliminate duplicates Z: 15 14.031 1.690 0.496 0.852 0.929 0.929 CB 1.181 15 residues pruned to eliminate duplicates Z: 16 19.807 2.021 0.493 0.896 1.000 1.000 CB 1.214 16 residues pruned to eliminate duplicates Z: 10 9.456 2.046 0.357 0.864 1.000 0.778 CB 0.832 10 residues pruned to eliminate duplicates Z: 8 6.424 1.690 0.473 0.606 0.857 0.714 CB 1.029 Z: 6 8.187 1.931 0.601 0.626 1.000 0.800 CB 1.052 9 residues pruned to eliminate duplicates Z: 6 4.206 1.496 0.423 0.475 0.800 0.600 O 1.133 6 residues pruned to eliminate duplicates Z: 16 16.239 1.688 0.320 0.861 1.000 0.800 CA 1.383 15 residues pruned to eliminate duplicates Z: 9 2.141 1.584 0.370 0.206 0.500 0.375 O 0.989 9 residues pruned to eliminate duplicates Z: 13 7.507 1.736 0.233 0.523 0.833 0.667 CB 1.188 13 residues pruned to eliminate duplicates Z: 12 15.057 1.810 0.556 0.851 0.909 0.727 CB 1.313 12 residues pruned to eliminate duplicates Z: 23 11.876 1.643 0.220 0.540 0.909 0.545 CB 1.336 23 residues pruned to eliminate duplicates Z: 8 9.038 1.948 0.318 0.458 1.000 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 4.907 1.442 0.328 0.460 1.000 0.714 N 1.009 Z: 10 5.897 1.664 0.881 0.882 0.889 0.778 CB 0.511 Z: 10 9.406 1.774 0.236 0.481 1.000 0.667 CB 1.458 11 residues pruned to eliminate duplicates Z: 11 7.329 1.894 0.351 0.547 0.900 0.500 CB 0.961 11 residues pruned to eliminate duplicates Z: 15 19.616 2.037 0.390 0.898 1.000 0.929 CB 1.324 15 residues pruned to eliminate duplicates Z: 19 13.121 1.690 0.690 0.611 0.944 0.611 CB 1.032 6 residues pruned to eliminate duplicates Z: 14 5.826 1.490 0.191 0.424 0.923 0.462 CB 1.068 14 residues pruned to eliminate duplicates Z: 12 15.090 1.815 0.592 0.871 1.000 0.727 CB 1.148 11 residues pruned to eliminate duplicates Z: 6 2.504 1.836 0.877 0.880 1.000 1.000 CB 0.235 Z: 14 12.984 1.972 0.351 0.910 1.000 1.000 CB 0.959 13 residues pruned to eliminate duplicates Z: 11 7.794 1.694 0.797 0.524 0.700 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 12 12.508 1.829 0.442 0.848 0.909 0.727 CB 1.167 15 residues pruned to eliminate duplicates Z: 14 14.503 1.840 0.591 0.899 1.000 0.615 CB 0.982 15 residues pruned to eliminate duplicates Z: 11 11.157 1.787 0.140 0.871 1.000 0.900 CB 1.263 11 residues pruned to eliminate duplicates 6 1.114 1.459 -0.132 0.283 0.600 0.400 CB 0.837 ? Z: 15 10.749 1.685 0.404 0.855 0.929 0.857 CB 0.965 15 residues pruned to eliminate duplicates Z: 8 9.787 1.665 0.540 0.688 1.000 0.714 CA 1.214 16 residues pruned to eliminate duplicates Z: 16 8.862 1.708 0.519 0.412 0.733 0.600 CB 1.319 19 residues pruned to eliminate duplicates Z: 6 7.148 1.792 0.311 0.703 1.000 1.000 CB 1.131 6 residues pruned to eliminate duplicates Z: 15 9.829 1.926 -0.007 0.897 1.000 0.857 CB 0.983 15 residues pruned to eliminate duplicates Z: 12 5.943 1.767 0.113 0.288 0.909 0.455 CA 1.273 Z: 6 12.496 1.758 0.575 0.790 1.000 1.000 CB 1.565 7 residues pruned to eliminate duplicates Z: 8 5.747 1.672 0.385 0.681 1.000 0.714 CB 0.794 Z: 12 10.990 1.982 0.564 0.896 1.000 0.727 CB 0.766 13 residues pruned to eliminate duplicates Z: 12 7.814 1.929 0.203 0.557 0.818 0.455 CB 1.175 10 residues pruned to eliminate duplicates Z: 7 4.647 1.737 0.916 0.726 0.833 0.667 CB 0.558 7 residues pruned to eliminate duplicates Z: 10 5.698 1.727 0.242 0.444 1.000 0.556 CB 0.938 10 residues pruned to eliminate duplicates Z: 11 13.875 1.949 0.523 0.520 1.000 0.600 CB 1.449 10 residues pruned to eliminate duplicates Z: 12 5.106 1.509 0.403 0.378 0.818 0.636 CB 1.012 12 residues pruned to eliminate duplicates Z: 14 6.375 1.750 0.457 0.824 0.923 0.769 CB 0.567 13 residues pruned to eliminate duplicates Z: 6 4.111 1.740 0.634 0.353 0.800 0.600 CB 0.948 6 residues pruned to eliminate duplicates Z: 13 11.594 1.895 0.470 0.856 1.000 0.833 CB 0.886 13 residues pruned to eliminate duplicates Z: 8 8.524 1.694 0.387 0.593 0.857 0.714 O 1.465 8 residues pruned to eliminate duplicates Z: 12 13.707 1.670 0.649 0.822 0.909 0.818 CB 1.248 12 residues pruned to eliminate duplicates Z: 11 9.284 1.550 0.603 0.759 0.900 0.800 CB 1.043 10 residues pruned to eliminate duplicates Z: 6 4.014 1.727 0.822 0.649 0.600 0.600 CB 0.828 8 residues pruned to eliminate duplicates Z: 9 8.942 1.647 0.559 0.496 0.875 0.625 CB 1.412 9 residues pruned to eliminate duplicates Z: 17 15.720 1.940 0.558 0.872 0.875 0.812 CB 1.083 17 residues pruned to eliminate duplicates Z: 12 11.737 1.783 0.731 0.753 0.818 0.727 CB 1.119 12 residues pruned to eliminate duplicates Z: 13 14.384 1.992 0.729 0.911 0.917 0.333 CB 0.932 14 residues pruned to eliminate duplicates Z: 11 8.102 1.884 0.253 0.859 0.900 0.800 CB 0.888 11 residues pruned to eliminate duplicates Z: 7 2.099 1.403 0.211 0.319 0.667 0.500 CB 0.924 Z: 6 4.368 1.746 0.264 0.501 1.000 0.600 CB 0.884 6 residues pruned to eliminate duplicates Z: 9 8.705 1.561 0.790 0.438 0.875 0.375 O 1.343 10 residues pruned to eliminate duplicates Z: 9 5.060 1.720 0.559 0.890 1.000 0.875 CB 0.480 14 residues pruned to eliminate duplicates Z: 11 5.702 1.524 0.330 0.378 0.800 0.400 CB 1.267 Z: 18 13.489 1.850 0.518 0.600 0.941 0.529 CB 1.126 13 residues pruned to eliminate duplicates Z: 17 16.959 1.544 0.692 0.838 1.000 0.812 CB 1.213 15 residues pruned to eliminate duplicates Z: 18 9.760 1.712 0.336 0.591 0.941 0.471 CB 1.007 18 residues pruned to eliminate duplicates Z: 15 10.757 1.661 0.149 0.913 0.929 0.786 CB 1.149 15 residues pruned to eliminate duplicates Z: 9 2.121 1.427 0.300 0.268 0.875 0.625 CB 0.601 Z: 8 4.644 1.486 0.473 0.448 0.857 0.571 CB 0.987 8 residues pruned to eliminate duplicates 6 1.074 1.411 0.282 0.100 0.600 0.200 N 0.738 ? Z: 10 4.007 1.625 0.732 0.244 0.556 0.333 CB 1.148 Z: 14 13.008 1.657 0.465 0.894 1.000 0.769 CB 1.065 14 residues pruned to eliminate duplicates Z: 15 14.819 1.750 0.371 0.838 0.929 0.929 CB 1.329 16 residues pruned to eliminate duplicates Z: 8 6.625 1.396 0.339 0.802 1.000 0.714 CB 1.028 Z: 8 9.937 1.824 0.872 0.821 1.000 0.857 CB 0.833 7 residues pruned to eliminate duplicates Z: 13 6.827 1.579 0.670 0.385 0.750 0.500 N 1.126 13 residues pruned to eliminate duplicates Z: 16 17.509 1.980 0.520 0.793 0.933 0.800 CB 1.245 16 residues pruned to eliminate duplicates Z: 7 3.569 1.678 0.390 0.369 1.000 0.667 CB 0.719 7 residues pruned to eliminate duplicates Z: 10 4.055 1.509 0.141 0.306 0.778 0.444 CB 1.251 6 1.455 1.046 0.404 0.294 0.800 0.600 N 0.697 ? Z: 10 3.893 1.594 0.138 0.692 0.778 0.667 CB 0.772 10 residues pruned to eliminate duplicates Z: 9 11.318 1.841 0.570 0.812 1.000 0.625 CB 1.055 9 residues pruned to eliminate duplicates Z: 6 5.640 1.763 0.231 0.770 1.000 1.000 CB 0.915 Z: 14 24.236 2.017 0.568 0.854 1.000 0.769 CB 1.569 14 residues pruned to eliminate duplicates Z: 10 10.204 1.727 0.505 0.826 0.889 0.889 CB 1.110 10 residues pruned to eliminate duplicates Z: 15 10.782 1.530 0.547 0.861 0.929 0.571 CB 0.964 15 residues pruned to eliminate duplicates Z: 6 10.690 1.934 0.532 0.785 1.000 1.000 CB 1.256 Z: 7 4.884 1.535 0.106 0.562 1.000 1.000 CB 1.106 6 residues pruned to eliminate duplicates Z: 12 8.579 1.582 0.731 0.477 0.909 0.727 CB 1.064 7 residues pruned to eliminate duplicates Z: 11 5.472 1.833 0.198 0.381 0.800 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 6 7.266 1.934 0.507 0.571 0.800 0.800 CB 1.301 6 residues pruned to eliminate duplicates Z: 13 9.873 1.741 0.686 0.602 0.833 0.500 CB 1.057 13 residues pruned to eliminate duplicates Z: 6 3.489 1.702 0.248 0.456 0.800 0.400 CB 0.960 Z: 9 8.485 1.487 0.783 0.896 1.000 0.625 CB 0.810 9 residues pruned to eliminate duplicates Z: 6 3.627 1.519 0.296 0.543 0.800 0.400 CB 0.987 Z: 14 13.876 1.725 0.454 0.730 0.923 0.769 N 1.351 14 residues pruned to eliminate duplicates Z: 10 3.965 1.560 0.726 0.318 0.556 0.333 N 1.081 Z: 9 5.441 1.500 0.442 0.496 0.750 0.625 N 1.190 9 residues pruned to eliminate duplicates Z: 15 11.257 1.748 0.396 0.828 0.857 0.714 CB 1.083 15 residues pruned to eliminate duplicates Z: 9 6.275 1.573 0.482 0.471 0.875 0.750 N 1.119 9 residues pruned to eliminate duplicates Z: 14 5.802 1.663 0.344 0.401 0.923 0.462 CB 0.866 30 residues pruned to eliminate duplicates Z: 7 4.554 1.538 0.309 0.740 0.833 0.667 CB 0.894 Z: 6 2.611 1.249 0.601 0.300 0.800 0.400 CB 0.913 8 1.890 1.368 0.046 0.256 0.857 0.286 CB 0.770 ? 6 1.681 1.303 0.091 0.320 0.800 0.400 CB 0.805 ? 6 1.792 1.300 0.666 0.683 0.800 0.800 CB 0.391 ? Z: 26 16.458 1.876 0.545 0.394 0.840 0.600 CB 1.512 30 residues pruned to eliminate duplicates Z: 7 3.480 1.544 0.492 0.707 0.833 0.500 CB 0.613 Z: 6 3.009 1.607 0.497 0.435 0.600 0.200 CB 0.997 Z: 7 6.952 1.834 0.312 0.596 1.000 0.500 CB 1.075 14 residues pruned to eliminate duplicates Z: 6 3.366 1.606 0.789 0.596 0.600 0.600 CB 0.797 Z: 9 5.997 1.779 0.586 0.360 0.750 0.500 N 1.165 9 residues pruned to eliminate duplicates 8 1.484 1.483 0.182 0.261 0.571 0.143 CB 0.736 ? Z: 12 8.054 1.514 0.497 0.857 0.909 0.727 CB 0.869 12 residues pruned to eliminate duplicates Z: 14 9.793 1.935 0.239 0.921 1.000 0.846 CB 0.797 14 residues pruned to eliminate duplicates Z: 6 10.548 1.785 0.573 0.670 1.000 0.800 CB 1.435 6 residues pruned to eliminate duplicates Z: 11 10.080 1.738 0.442 0.715 1.000 0.600 CB 1.047 8 residues pruned to eliminate duplicates Z: 15 13.091 1.935 0.426 0.335 0.929 0.786 CA 1.635 15 residues pruned to eliminate duplicates Z: 6 4.928 1.572 0.415 0.432 0.800 0.600 CA 1.329 6 residues pruned to eliminate duplicates Z: 12 17.489 1.901 0.546 0.806 1.000 0.727 CB 1.373 12 residues pruned to eliminate duplicates Z: 7 7.146 1.660 0.634 0.454 0.833 0.500 O 1.353 Z: 9 3.910 1.978 0.383 0.277 0.625 0.500 CB 1.040 8 residues pruned to eliminate duplicates Z: 6 2.950 1.317 0.077 0.816 1.000 0.800 O 0.707 Using tripeptides from previous cycle as seeds Z: 8 7.574 1.830 0.560 0.578 0.857 0.857 CB 1.086 13 residues pruned to eliminate duplicates Z: 7 7.457 1.693 0.607 0.459 1.000 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 20 19.141 2.103 0.566 0.552 0.895 0.632 CB 1.417 19 residues pruned to eliminate duplicates 6 1.522 1.634 0.491 0.114 0.400 0.200 O 1.136 ? Z: 6 5.448 1.648 0.685 0.296 0.800 0.400 CA 1.379 6 residues pruned to eliminate duplicates Z: 13 16.414 2.007 0.657 0.489 0.917 0.583 CB 1.571 13 residues pruned to eliminate duplicates Z: 21 21.757 2.074 0.583 0.595 0.950 0.750 CB 1.424 21 residues pruned to eliminate duplicates Z: 7 8.387 1.573 0.810 0.477 1.000 0.833 CA 1.230 7 residues pruned to eliminate duplicates Z: 24 16.756 1.934 0.514 0.505 0.870 0.609 CB 1.365 24 residues pruned to eliminate duplicates Z: 28 14.339 1.949 0.478 0.541 0.815 0.630 CB 1.129 28 residues pruned to eliminate duplicates Z: 20 16.793 2.090 0.484 0.516 0.895 0.737 CB 1.366 20 residues pruned to eliminate duplicates Z: 24 15.098 1.871 0.515 0.445 0.870 0.609 CB 1.353 24 residues pruned to eliminate duplicates Z: 24 15.511 1.988 0.359 0.506 0.957 0.696 CB 1.244 24 residues pruned to eliminate duplicates Z: 12 7.574 1.855 0.321 0.344 0.818 0.455 CB 1.349 10 residues pruned to eliminate duplicates Z: 6 4.480 1.418 0.604 0.466 1.000 0.800 CB 0.912 Z: 18 16.135 1.927 0.454 0.844 0.941 0.765 CB 1.104 16 residues pruned to eliminate duplicates Z: 17 15.424 1.953 0.432 0.797 0.812 0.750 CB 1.309 17 residues pruned to eliminate duplicates Z: 14 20.440 2.006 0.623 0.745 1.000 0.692 CB 1.399 14 residues pruned to eliminate duplicates Z: 18 19.974 1.959 0.554 0.799 1.000 0.882 CB 1.225 20 residues pruned to eliminate duplicates Z: 17 21.766 1.951 0.650 0.890 1.000 0.875 CB 1.216 18 residues pruned to eliminate duplicates Z: 18 19.918 1.888 0.485 0.866 1.000 0.824 CB 1.260 17 residues pruned to eliminate duplicates Z: 18 19.844 1.997 0.548 0.893 1.000 0.941 CB 1.117 18 residues pruned to eliminate duplicates Z: 20 20.298 1.929 0.582 0.752 1.000 0.842 CB 1.219 17 residues pruned to eliminate duplicates Z: 15 18.132 2.005 0.886 0.824 0.857 0.571 CB 1.130 15 residues pruned to eliminate duplicates Z: 17 22.915 1.990 0.758 0.758 1.000 0.688 CB 1.301 19 residues pruned to eliminate duplicates Z: 17 19.377 1.971 0.668 0.895 1.000 0.938 CB 1.056 18 residues pruned to eliminate duplicates Z: 15 22.400 2.038 0.529 0.907 1.000 0.929 CB 1.366 15 residues pruned to eliminate duplicates Z: 17 19.430 1.983 0.360 0.766 1.000 0.750 CB 1.423 17 residues pruned to eliminate duplicates Z: 15 23.104 2.037 0.475 0.835 1.000 0.857 CB 1.540 15 residues pruned to eliminate duplicates Z: 18 19.748 1.977 0.447 0.777 1.000 0.765 CB 1.311 18 residues pruned to eliminate duplicates Z: 17 20.307 1.984 0.421 0.777 1.000 0.812 CB 1.409 17 residues pruned to eliminate duplicates Z: 30 21.021 1.946 0.498 0.552 0.931 0.690 CB 1.367 31 residues pruned to eliminate duplicates Z: 7 4.963 1.578 0.367 0.309 0.833 0.500 C 1.393 7 residues pruned to eliminate duplicates Z: 15 6.997 1.857 0.288 0.309 0.714 0.429 CB 1.354 15 residues pruned to eliminate duplicates Z: 12 8.099 1.905 0.385 0.341 0.818 0.545 CB 1.345 14 residues pruned to eliminate duplicates Z: 6 5.025 1.785 0.099 0.318 1.000 0.800 CB 1.400 8 residues pruned to eliminate duplicates Z: 6 3.254 1.370 0.496 0.271 0.800 0.400 CB 1.151 Z: 6 5.371 1.756 1.120 0.490 1.000 0.400 CB 0.651 15 residues pruned to eliminate duplicates Z: 11 16.171 1.703 0.597 0.851 1.000 0.700 CB 1.392 12 residues pruned to eliminate duplicates Z: 10 19.516 1.884 0.816 0.833 1.000 0.778 CB 1.426 11 residues pruned to eliminate duplicates Z: 11 16.777 1.860 0.611 0.760 1.000 0.500 CB 1.405 11 residues pruned to eliminate duplicates Z: 17 14.208 1.771 0.616 0.574 0.875 0.625 N 1.321 16 residues pruned to eliminate duplicates Z: 11 12.400 1.714 0.501 0.840 0.900 0.600 CB 1.263 11 residues pruned to eliminate duplicates Z: 11 19.547 1.922 0.767 0.823 1.000 0.700 CB 1.377 11 residues pruned to eliminate duplicates Z: 12 16.056 1.832 0.638 0.811 1.000 0.636 CB 1.231 10 residues pruned to eliminate duplicates Z: 12 17.494 1.845 0.736 0.772 1.000 0.636 CB 1.294 12 residues pruned to eliminate duplicates Z: 12 16.091 1.798 0.708 0.745 1.000 0.273 CB 1.269 12 residues pruned to eliminate duplicates Z: 17 16.633 1.827 0.692 0.655 1.000 0.750 CB 1.164 13 residues pruned to eliminate duplicates Z: 16 12.727 1.650 0.548 0.665 0.933 0.533 CB 1.183 16 residues pruned to eliminate duplicates Z: 17 13.287 1.790 0.662 0.574 0.812 0.562 CB 1.279 15 residues pruned to eliminate duplicates Z: 8 8.024 1.729 0.464 0.710 0.857 0.714 CB 1.155 8 residues pruned to eliminate duplicates Z: 19 10.281 1.768 0.655 0.537 1.000 0.611 CB 0.799 19 residues pruned to eliminate duplicates Z: 12 16.020 1.852 0.697 0.851 0.909 0.818 CB 1.251 16 residues pruned to eliminate duplicates Z: 9 10.763 1.840 0.781 0.664 0.750 0.250 CB 1.330 9 residues pruned to eliminate duplicates Z: 13 6.558 1.832 0.385 0.542 0.750 0.333 CB 0.954 13 residues pruned to eliminate duplicates Z: 19 11.802 1.786 0.521 0.609 0.889 0.667 CB 1.039 19 residues pruned to eliminate duplicates Z: 23 12.734 1.821 0.546 0.538 0.955 0.636 CB 0.973 23 residues pruned to eliminate duplicates Z: 21 9.681 1.804 0.320 0.472 0.850 0.600 CB 1.100 16 residues pruned to eliminate duplicates Z: 11 17.020 1.896 0.853 0.760 0.900 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 17 16.411 1.860 0.532 0.688 0.938 0.688 CB 1.292 17 residues pruned to eliminate duplicates Z: 20 14.309 1.889 0.544 0.600 0.895 0.684 CB 1.144 20 residues pruned to eliminate duplicates Z: 22 14.262 1.813 0.493 0.595 0.905 0.714 CB 1.161 22 residues pruned to eliminate duplicates Z: 6 3.003 1.130 0.659 0.430 0.800 0.600 C 0.962 6 residues pruned to eliminate duplicates Z: 14 8.911 1.671 0.189 0.867 0.923 0.692 CB 0.986 14 residues pruned to eliminate duplicates Z: 20 8.383 1.602 0.429 0.528 0.842 0.526 CB 0.971 19 residues pruned to eliminate duplicates Z: 13 10.551 1.720 0.397 0.827 1.000 0.667 CB 0.955 13 residues pruned to eliminate duplicates Z: 13 13.154 1.730 0.595 0.755 0.917 0.583 CB 1.197 15 residues pruned to eliminate duplicates Z: 14 10.835 1.670 0.199 0.882 1.000 1.000 CB 1.086 14 residues pruned to eliminate duplicates Z: 15 9.317 1.553 0.369 0.654 1.000 0.500 CB 1.014 15 residues pruned to eliminate duplicates Z: 13 7.883 1.721 0.339 0.708 0.833 0.500 CB 0.981 13 residues pruned to eliminate duplicates Z: 12 10.499 1.737 0.473 0.805 0.818 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 13 11.794 1.749 0.474 0.836 0.917 0.667 CB 1.079 13 residues pruned to eliminate duplicates Z: 11 6.043 1.639 0.707 0.345 0.700 0.300 CB 1.155 11 residues pruned to eliminate duplicates Z: 8 4.929 1.572 0.257 0.685 0.857 0.429 CB 0.928 Z: 17 12.594 1.727 0.398 0.741 0.938 0.750 CB 1.121 17 residues pruned to eliminate duplicates Z: 12 8.711 1.785 0.469 0.528 0.818 0.636 CB 1.191 12 residues pruned to eliminate duplicates Z: 9 7.192 1.769 0.377 0.599 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 8 9.685 1.864 0.476 0.641 0.857 0.714 N 1.360 8 residues pruned to eliminate duplicates Z: 11 9.220 1.791 0.474 0.643 0.800 0.600 CB 1.207 11 residues pruned to eliminate duplicates Z: 13 14.747 1.714 0.422 0.878 1.000 0.917 CB 1.268 13 residues pruned to eliminate duplicates Z: 11 13.076 1.802 0.632 0.567 1.000 0.800 CB 1.316 13 residues pruned to eliminate duplicates Z: 15 12.584 1.765 0.419 0.850 1.000 0.929 CB 0.995 13 residues pruned to eliminate duplicates Z: 12 15.444 1.776 0.504 0.879 1.000 0.909 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 9.377 1.825 0.292 0.790 0.909 0.727 CB 1.022 12 residues pruned to eliminate duplicates Z: 16 12.844 1.671 0.547 0.768 1.000 0.533 CB 1.011 16 residues pruned to eliminate duplicates Z: 13 10.835 1.811 0.469 0.746 0.917 0.500 CB 1.029 13 residues pruned to eliminate duplicates Z: 11 4.167 1.663 0.544 0.309 0.700 0.400 CB 0.906 11 residues pruned to eliminate duplicates Z: 9 2.273 1.728 0.253 0.179 0.625 0.250 CB 0.874 Z: 14 12.227 1.855 0.475 0.726 1.000 0.538 CB 1.011 14 residues pruned to eliminate duplicates Z: 23 8.387 1.606 0.583 0.464 0.818 0.545 CB 0.892 23 residues pruned to eliminate duplicates Z: 11 8.872 1.883 0.535 0.484 0.800 0.300 CB 1.233 11 residues pruned to eliminate duplicates Z: 8 7.285 1.861 0.391 0.385 1.000 0.571 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 12.184 2.148 0.449 0.724 0.833 0.500 CB 1.567 7 residues pruned to eliminate duplicates Z: 11 20.840 2.051 0.761 0.876 1.000 0.700 CB 1.326 12 residues pruned to eliminate duplicates Z: 11 17.893 2.041 0.568 0.816 1.000 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 16.641 2.017 0.675 0.793 0.909 0.727 CB 1.263 12 residues pruned to eliminate duplicates Z: 13 15.001 1.914 0.622 0.706 1.000 0.667 CB 1.157 13 residues pruned to eliminate duplicates Z: 11 21.919 2.058 0.842 0.873 1.000 0.800 CB 1.332 11 residues pruned to eliminate duplicates Z: 12 23.189 1.969 0.812 0.855 1.000 0.727 CB 1.446 11 residues pruned to eliminate duplicates Z: 13 18.952 1.924 0.695 0.899 1.000 0.833 CB 1.199 13 residues pruned to eliminate duplicates Z: 15 24.103 2.055 0.508 0.832 0.929 0.857 CB 1.680 15 residues pruned to eliminate duplicates Z: 16 21.032 2.012 0.353 0.729 0.933 0.600 CB 1.739 16 residues pruned to eliminate duplicates Z: 14 21.800 2.068 0.456 0.775 1.000 0.692 CB 1.574 14 residues pruned to eliminate duplicates Z: 25 23.608 1.956 0.543 0.668 0.958 0.708 CB 1.426 20 residues pruned to eliminate duplicates Z: 15 26.459 1.974 0.573 0.915 1.000 0.929 N 1.609 15 residues pruned to eliminate duplicates Z: 25 23.589 1.931 0.682 0.661 0.917 0.708 CB 1.393 24 residues pruned to eliminate duplicates Z: 14 29.803 2.015 0.877 0.903 1.000 0.615 N 1.557 14 residues pruned to eliminate duplicates Z: 10 23.396 1.980 0.995 0.823 0.889 0.667 N 1.678 10 residues pruned to eliminate duplicates Z: 16 26.305 2.018 0.717 0.771 1.000 0.400 CB 1.541 16 residues pruned to eliminate duplicates Z: 24 20.161 1.952 0.596 0.650 0.870 0.609 CB 1.350 24 residues pruned to eliminate duplicates Z: 13 15.974 2.024 0.717 0.681 0.750 0.500 N 1.498 13 residues pruned to eliminate duplicates Z: 13 17.461 2.025 0.744 0.703 0.750 0.417 CB 1.582 13 residues pruned to eliminate duplicates Z: 25 25.216 1.994 0.674 0.668 0.917 0.667 CB 1.440 25 residues pruned to eliminate duplicates Z: 7 6.781 1.770 0.213 0.844 1.000 0.500 CB 0.959 6 residues pruned to eliminate duplicates Z: 11 11.157 1.713 0.504 0.852 1.000 0.600 CB 1.013 11 residues pruned to eliminate duplicates Z: 8 7.243 1.737 0.838 0.851 1.000 0.714 CB 0.634 8 residues pruned to eliminate duplicates Z: 12 6.825 1.713 0.614 0.623 0.818 0.455 CB 0.810 12 residues pruned to eliminate duplicates Z: 8 8.519 1.821 0.741 0.820 1.000 0.857 CB 0.769 8 residues pruned to eliminate duplicates Z: 9 12.881 1.831 0.782 0.431 1.000 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 15 11.110 1.706 0.696 0.317 0.857 0.500 N 1.465 15 residues pruned to eliminate duplicates Z: 12 14.398 1.863 0.753 0.450 0.909 0.636 CA 1.539 20 residues pruned to eliminate duplicates Z: 6 3.134 1.582 0.521 0.199 0.800 0.400 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 11.059 1.861 0.432 0.749 0.750 0.750 CB 1.566 9 residues pruned to eliminate duplicates Z: 9 8.894 1.857 0.035 0.843 0.875 0.750 CB 1.392 9 residues pruned to eliminate duplicates Z: 15 14.943 1.824 0.478 0.675 0.929 0.571 CB 1.359 20 residues pruned to eliminate duplicates Z: 12 10.729 1.828 0.323 0.798 0.818 0.727 CB 1.259 12 residues pruned to eliminate duplicates Z: 14 14.925 1.851 0.437 0.629 0.923 0.538 CB 1.493 14 residues pruned to eliminate duplicates Z: 7 5.589 1.812 0.282 0.610 1.000 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 8 7.471 1.885 0.524 0.623 0.857 0.571 CB 1.021 8 residues pruned to eliminate duplicates Z: 16 12.070 1.779 0.241 0.575 1.000 0.533 CB 1.313 16 residues pruned to eliminate duplicates Z: 12 4.520 1.680 0.079 0.481 0.818 0.545 CB 0.937 12 residues pruned to eliminate duplicates Z: 8 9.893 1.774 0.338 0.829 1.000 0.857 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 6.452 1.765 0.660 0.502 0.875 0.500 CB 0.888 6 residues pruned to eliminate duplicates Z: 11 10.413 1.806 0.340 0.789 0.900 0.500 CB 1.173 11 residues pruned to eliminate duplicates Z: 9 14.146 1.984 0.458 0.882 0.750 0.750 CB 1.667 10 residues pruned to eliminate duplicates Z: 12 13.873 1.845 0.344 0.874 1.000 0.909 CB 1.228 12 residues pruned to eliminate duplicates Z: 11 13.261 1.909 0.429 0.738 1.000 0.600 CB 1.242 10 residues pruned to eliminate duplicates Z: 12 12.779 1.789 0.547 0.858 0.909 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 13 16.292 1.829 0.609 0.866 0.917 0.667 CB 1.277 12 residues pruned to eliminate duplicates Z: 12 17.228 1.833 0.786 0.847 1.000 0.545 CB 1.178 12 residues pruned to eliminate duplicates Z: 14 15.167 1.855 0.615 0.750 0.923 0.538 CB 1.217 13 residues pruned to eliminate duplicates Z: 12 16.426 1.851 0.596 0.887 1.000 0.727 CB 1.209 14 residues pruned to eliminate duplicates Z: 16 10.336 1.900 0.302 0.775 0.933 0.800 CB 0.907 16 residues pruned to eliminate duplicates Z: 13 11.139 2.063 0.504 0.677 0.917 0.667 CB 0.961 13 residues pruned to eliminate duplicates Z: 13 11.277 1.919 0.303 0.875 1.000 0.667 CB 0.947 13 residues pruned to eliminate duplicates Z: 14 8.635 1.990 0.142 0.749 0.846 0.615 CB 0.998 14 residues pruned to eliminate duplicates Z: 17 9.657 1.929 0.511 0.602 0.812 0.562 CB 0.925 17 residues pruned to eliminate duplicates Z: 31 11.837 1.877 0.455 0.467 0.767 0.467 CB 1.067 31 residues pruned to eliminate duplicates Z: 12 11.074 2.090 0.484 0.709 1.000 0.636 CB 0.890 12 residues pruned to eliminate duplicates Z: 17 10.497 1.922 0.462 0.552 0.875 0.562 CB 1.015 17 residues pruned to eliminate duplicates Z: 13 14.354 1.962 0.568 0.897 1.000 0.667 CB 0.964 13 residues pruned to eliminate duplicates Z: 19 10.939 1.975 0.448 0.640 0.833 0.500 CB 0.949 19 residues pruned to eliminate duplicates Z: 17 11.588 1.971 0.464 0.665 0.938 0.625 CB 0.919 15 residues pruned to eliminate duplicates Z: 13 11.806 1.881 0.608 0.878 1.000 0.500 CB 0.818 13 residues pruned to eliminate duplicates Z: 16 12.648 1.980 0.483 0.735 0.933 0.600 CB 0.965 17 residues pruned to eliminate duplicates Z: 6 7.291 1.543 1.010 0.375 1.000 0.400 CA 1.202 6 residues pruned to eliminate duplicates Z: 16 14.174 1.876 0.265 0.805 0.933 0.600 CB 1.266 16 residues pruned to eliminate duplicates Z: 15 14.857 1.963 0.220 0.861 1.000 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 14 14.201 1.991 0.396 0.833 1.000 0.846 CB 1.063 14 residues pruned to eliminate duplicates Z: 16 15.639 1.907 0.335 0.840 1.000 0.800 CB 1.183 16 residues pruned to eliminate duplicates Z: 12 11.403 1.903 0.652 0.776 0.818 0.727 CB 1.047 12 residues pruned to eliminate duplicates Z: 15 13.190 1.993 0.489 0.793 0.929 0.429 CB 0.989 15 residues pruned to eliminate duplicates Z: 13 16.802 2.067 0.390 0.902 1.000 0.750 CB 1.204 13 residues pruned to eliminate duplicates Z: 16 10.874 1.902 0.269 0.739 0.867 0.467 CB 1.084 16 residues pruned to eliminate duplicates Z: 15 14.114 1.968 0.393 0.871 0.857 0.643 CB 1.170 15 residues pruned to eliminate duplicates Z: 15 17.155 1.966 0.490 0.834 1.000 0.643 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 12.169 2.047 0.382 0.872 0.750 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 10 13.321 1.775 0.491 0.712 1.000 0.667 CA 1.385 10 residues pruned to eliminate duplicates Z: 11 15.842 1.698 0.482 0.889 1.000 0.900 CA 1.434 11 residues pruned to eliminate duplicates Z: 15 19.130 1.755 0.504 0.794 1.000 0.786 CB 1.498 15 residues pruned to eliminate duplicates Z: 16 17.023 1.685 0.422 0.787 1.000 0.867 N 1.425 16 residues pruned to eliminate duplicates Z: 24 23.232 1.780 0.548 0.691 0.957 0.826 CB 1.544 24 residues pruned to eliminate duplicates Z: 15 17.892 1.759 0.610 0.851 0.929 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 11 11.260 1.686 0.515 0.735 0.900 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 23 19.820 1.771 0.535 0.626 0.909 0.727 CB 1.518 24 residues pruned to eliminate duplicates Z: 13 17.022 1.778 0.570 0.851 0.917 0.583 CB 1.421 13 residues pruned to eliminate duplicates Z: 16 16.886 1.698 0.571 0.723 0.933 0.467 CB 1.432 16 residues pruned to eliminate duplicates Z: 8 7.505 1.685 0.450 0.518 0.857 0.429 O 1.330 8 residues pruned to eliminate duplicates Z: 28 16.848 1.694 0.530 0.548 0.889 0.630 CB 1.343 28 residues pruned to eliminate duplicates Z: 23 22.453 1.815 0.519 0.685 0.955 0.818 CB 1.535 23 residues pruned to eliminate duplicates Z: 24 17.750 1.802 0.352 0.659 0.913 0.609 CB 1.435 24 residues pruned to eliminate duplicates Z: 23 19.300 1.805 0.433 0.634 0.909 0.636 CB 1.543 23 residues pruned to eliminate duplicates Z: 9 7.206 1.794 0.429 0.538 0.750 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 13 11.050 1.753 0.369 0.512 0.833 0.833 CB 1.577 13 residues pruned to eliminate duplicates Z: 24 22.622 1.755 0.588 0.709 0.957 0.739 CB 1.464 23 residues pruned to eliminate duplicates Z: 7 4.564 1.257 0.808 0.448 1.000 0.833 N 0.865 7 residues pruned to eliminate duplicates Z: 17 13.243 1.893 0.415 0.460 0.812 0.562 CB 1.585 17 residues pruned to eliminate duplicates Z: 15 15.875 1.995 0.446 0.411 1.000 0.500 CB 1.614 15 residues pruned to eliminate duplicates Z: 18 13.033 1.892 0.331 0.460 0.882 0.706 CB 1.481 17 residues pruned to eliminate duplicates Z: 6 6.959 1.788 0.313 0.435 1.000 0.600 CA 1.416 6 residues pruned to eliminate duplicates Z: 16 19.565 1.867 0.793 0.535 1.000 0.733 CB 1.457 16 residues pruned to eliminate duplicates Z: 7 5.663 1.685 0.524 0.654 0.667 0.500 CA 1.171 7 residues pruned to eliminate duplicates Z: 8 15.039 2.155 0.579 0.468 1.000 0.571 CA 1.726 8 residues pruned to eliminate duplicates Z: 9 12.719 2.105 0.542 0.462 0.875 0.375 CA 1.646 9 residues pruned to eliminate duplicates Z: 26 20.208 1.889 0.573 0.488 0.880 0.640 CB 1.565 27 residues pruned to eliminate duplicates 320 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 23 E: 23 F: 17 G: 21 H: 13 I: 15 J: 8 K: 12 L: 26 M: 19 N: 37 O: 12 P: 16 Q: 32 R: 23 CC for partial structure against native data = 23.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.502, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.700, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2470 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 36.155 2.169 0.862 0.921 1.000 0.846 CB 1.748 B: 15 27.956 2.105 0.852 0.892 0.929 0.643 CB 1.483 14 residues pruned to eliminate duplicates C: 16 27.609 2.064 0.714 0.883 0.933 0.733 CB 1.562 16 residues pruned to eliminate duplicates D: 21 16.921 1.957 0.644 0.500 0.900 0.750 CB 1.307 E: 22 17.018 1.962 0.565 0.489 0.857 0.429 CB 1.427 22 residues pruned to eliminate duplicates F: 7 13.723 2.159 0.346 0.581 1.000 0.667 CA 1.783 G: 14 8.686 1.980 0.451 0.592 0.769 0.615 CB 0.999 H: 21 19.002 1.970 0.430 0.644 0.850 0.650 CB 1.552 I: 11 11.863 1.952 0.541 0.846 0.900 0.600 CB 1.030 J: 12 14.254 1.973 0.714 0.834 0.909 0.727 CB 1.048 K: 15 27.358 2.156 0.644 0.859 0.929 0.857 CB 1.635 15 residues pruned to eliminate duplicates L: 9 9.206 1.950 0.586 0.639 0.750 0.625 CB 1.232 9 residues pruned to eliminate duplicates M: 6 6.687 1.837 0.615 0.616 1.000 0.800 CB 0.903 N: 14 13.002 1.812 0.465 0.836 0.769 0.692 CB 1.322 14 residues pruned to eliminate duplicates O: 14 24.424 2.264 0.365 0.881 1.000 0.923 CB 1.587 14 residues pruned to eliminate duplicates P: 14 27.320 2.147 0.682 0.867 0.923 0.923 CB 1.663 14 residues pruned to eliminate duplicates Q: 8 7.330 1.599 0.417 0.806 0.857 0.714 CA 1.092 5 residues pruned to eliminate duplicates R: 15 27.029 2.131 0.629 0.881 0.929 0.929 CB 1.622 15 residues pruned to eliminate duplicates S: 22 16.459 1.886 0.745 0.449 0.857 0.619 CB 1.342 22 residues pruned to eliminate duplicates T: 14 23.643 2.187 0.481 0.835 0.923 0.769 CB 1.642 14 residues pruned to eliminate duplicates U: 10 17.941 1.968 0.495 0.880 1.000 0.889 CB 1.473 11 residues pruned to eliminate duplicates V: 11 17.768 1.970 0.388 0.855 1.000 0.900 CB 1.516 10 residues pruned to eliminate duplicates W: 7 6.348 1.720 0.513 0.446 0.833 0.500 CB 1.263 X: 13 6.837 1.683 0.451 0.235 0.833 0.500 N 1.320 13 residues pruned to eliminate duplicates Y: 10 22.155 2.168 0.671 0.887 1.000 0.667 CB 1.469 12 residues pruned to eliminate duplicates Z: 10 16.167 2.074 0.193 0.899 1.000 1.000 CB 1.557 10 residues pruned to eliminate duplicates Z: 11 7.395 1.946 -0.093 0.571 1.000 0.400 CB 1.237 11 residues pruned to eliminate duplicates Z: 15 20.386 2.093 0.626 0.818 0.857 0.643 CB 1.417 15 residues pruned to eliminate duplicates Z: 13 20.259 1.977 1.048 0.797 0.833 0.667 CB 1.336 13 residues pruned to eliminate duplicates Z: 10 15.317 2.079 0.117 0.924 1.000 1.000 CB 1.544 10 residues pruned to eliminate duplicates Z: 28 16.878 1.774 0.670 0.648 0.889 0.741 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 9.501 1.888 0.562 0.869 0.900 0.800 CB 0.827 11 residues pruned to eliminate duplicates Z: 12 14.153 1.766 0.485 0.843 1.000 0.818 CB 1.212 Z: 15 15.604 1.853 0.346 0.855 0.929 0.714 CB 1.329 15 residues pruned to eliminate duplicates Z: 12 12.028 1.760 0.288 0.893 1.000 1.000 CB 1.148 12 residues pruned to eliminate duplicates Z: 11 16.226 1.878 0.753 0.871 0.800 0.600 CB 1.422 Z: 13 8.845 1.961 0.338 0.365 0.750 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 14 29.571 2.204 0.700 0.858 0.923 0.846 CB 1.747 14 residues pruned to eliminate duplicates Z: 9 6.705 1.866 0.154 0.911 1.000 1.000 CB 0.780 9 residues pruned to eliminate duplicates Z: 13 9.124 1.793 0.269 0.377 0.917 0.583 N 1.440 13 residues pruned to eliminate duplicates Z: 7 9.312 1.762 0.425 0.704 1.000 0.667 CB 1.257 Z: 12 6.021 1.738 0.345 0.336 0.727 0.455 CB 1.277 Z: 12 8.202 1.950 0.327 0.522 0.727 0.636 CB 1.285 12 residues pruned to eliminate duplicates Z: 15 21.251 2.172 0.323 0.846 0.929 0.929 CB 1.582 15 residues pruned to eliminate duplicates Z: 11 3.893 1.624 0.273 0.326 0.800 0.600 CB 0.901 Z: 14 16.036 1.811 0.793 0.852 0.923 0.615 CB 1.098 14 residues pruned to eliminate duplicates Z: 12 21.609 1.854 0.820 0.879 1.000 0.909 CB 1.400 10 residues pruned to eliminate duplicates Z: 13 14.405 1.692 0.563 0.869 1.000 0.750 CB 1.149 12 residues pruned to eliminate duplicates Z: 11 18.525 2.061 0.500 0.866 1.000 0.900 CB 1.387 11 residues pruned to eliminate duplicates Z: 15 17.667 1.582 0.591 0.861 1.000 0.714 N 1.378 Z: 10 6.087 1.788 0.005 0.798 1.000 0.667 CB 0.870 Z: 10 16.447 2.035 0.322 0.897 1.000 0.778 CB 1.458 11 residues pruned to eliminate duplicates Z: 9 13.292 1.893 0.690 0.641 0.875 0.750 CB 1.471 Z: 10 9.102 1.984 0.173 0.483 0.889 0.556 CB 1.493 10 residues pruned to eliminate duplicates Z: 10 12.013 1.857 0.722 0.800 0.778 0.778 CB 1.238 Z: 10 8.664 1.893 0.286 0.477 0.889 0.444 CB 1.366 Z: 7 9.361 1.576 0.602 0.831 1.000 0.833 N 1.137 7 residues pruned to eliminate duplicates Z: 14 10.723 1.883 0.590 0.508 0.846 0.538 CB 1.165 14 residues pruned to eliminate duplicates Z: 10 5.304 1.602 0.562 0.442 0.778 0.667 N 0.964 Z: 7 3.476 1.550 0.121 0.389 0.667 0.500 N 1.377 Z: 21 23.125 1.857 0.620 0.723 1.000 0.750 CB 1.406 13 residues pruned to eliminate duplicates Z: 9 6.170 1.711 0.287 0.586 0.750 0.625 CB 1.216 8 residues pruned to eliminate duplicates Z: 12 6.969 1.796 0.581 0.862 0.909 0.727 CB 0.597 Z: 11 9.281 1.767 -0.143 0.882 1.000 0.700 O 1.403 Z: 11 20.864 1.935 0.815 0.891 1.000 0.800 CB 1.350 11 residues pruned to eliminate duplicates Z: 7 3.176 1.770 0.418 0.242 0.667 0.500 CB 1.044 Z: 13 15.007 1.687 0.555 0.847 1.000 0.833 CB 1.226 10 residues pruned to eliminate duplicates Z: 11 18.326 2.071 0.528 0.776 1.000 0.800 CB 1.435 11 residues pruned to eliminate duplicates Z: 11 17.952 2.002 0.471 0.870 1.000 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 12 8.630 1.649 0.681 0.828 0.818 0.727 CB 0.864 12 residues pruned to eliminate duplicates Z: 9 8.315 1.708 0.351 0.544 0.875 0.750 N 1.395 9 residues pruned to eliminate duplicates Z: 12 16.331 1.886 0.425 0.815 1.000 0.818 CB 1.393 11 residues pruned to eliminate duplicates Z: 17 16.004 1.879 0.278 0.619 1.000 0.750 N 1.490 17 residues pruned to eliminate duplicates Z: 17 18.995 1.977 0.312 0.892 1.000 0.875 CB 1.315 Z: 12 16.654 1.885 0.474 0.873 1.000 0.818 CB 1.316 11 residues pruned to eliminate duplicates Z: 7 7.431 1.839 0.287 0.701 0.833 0.667 CB 1.280 Z: 13 13.134 1.730 0.930 0.874 1.000 0.750 CB 0.826 13 residues pruned to eliminate duplicates Z: 14 15.122 1.668 0.370 0.848 1.000 0.923 CA 1.361 14 residues pruned to eliminate duplicates Z: 8 15.250 2.049 0.542 0.579 1.000 0.857 CB 1.691 7 residues pruned to eliminate duplicates Z: 22 17.756 1.880 0.309 0.685 0.952 0.762 CB 1.395 22 residues pruned to eliminate duplicates 6 1.758 1.559 -0.027 0.674 0.800 0.600 CB 0.552 ? Z: 12 3.872 1.619 0.225 0.338 0.727 0.545 CB 0.965 12 residues pruned to eliminate duplicates Z: 14 5.082 1.721 0.599 0.214 0.692 0.231 CB 1.036 14 residues pruned to eliminate duplicates Z: 6 4.809 1.792 1.064 0.789 0.600 0.600 CB 0.752 6 residues pruned to eliminate duplicates Z: 8 9.379 1.899 0.424 0.711 0.857 0.857 CB 1.263 8 residues pruned to eliminate duplicates Z: 12 13.880 1.701 0.320 0.797 1.000 0.818 O 1.437 12 residues pruned to eliminate duplicates Z: 15 13.291 1.950 0.018 0.904 1.000 0.857 CB 1.275 15 residues pruned to eliminate duplicates Z: 18 13.885 1.648 0.471 0.808 0.882 0.588 CB 1.203 18 residues pruned to eliminate duplicates Z: 8 7.674 1.739 0.401 0.719 0.857 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 12 5.421 1.705 0.552 0.250 0.636 0.273 N 1.294 Z: 11 11.225 1.710 0.249 0.816 0.900 0.600 N 1.404 11 residues pruned to eliminate duplicates Z: 16 15.256 1.969 0.100 0.896 0.933 0.867 CB 1.396 16 residues pruned to eliminate duplicates Z: 13 17.246 1.926 0.750 0.879 1.000 0.833 CB 1.071 13 residues pruned to eliminate duplicates Z: 23 10.614 1.759 0.717 0.373 0.727 0.455 CB 1.180 7 residues pruned to eliminate duplicates Z: 7 3.721 1.578 0.852 0.387 1.000 0.500 CB 0.586 7 residues pruned to eliminate duplicates Z: 15 14.859 1.782 0.237 0.847 1.000 0.929 CB 1.338 15 residues pruned to eliminate duplicates Z: 16 19.272 1.768 0.516 0.886 1.000 0.800 CB 1.340 16 residues pruned to eliminate duplicates Z: 8 5.183 1.736 0.423 0.793 0.857 0.714 CB 0.716 Z: 9 9.898 1.817 0.396 0.890 1.000 0.875 CB 0.992 11 residues pruned to eliminate duplicates Z: 13 31.164 2.231 0.707 0.861 1.000 0.667 CB 1.735 13 residues pruned to eliminate duplicates Z: 8 9.206 1.512 0.987 0.869 0.857 0.714 N 0.987 8 residues pruned to eliminate duplicates Z: 10 9.930 1.824 0.191 0.853 0.889 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 28 16.249 1.868 0.462 0.502 0.889 0.593 CB 1.285 51 residues pruned to eliminate duplicates Z: 17 18.860 1.770 0.493 0.910 1.000 0.938 CB 1.265 17 residues pruned to eliminate duplicates Z: 10 4.634 1.822 0.214 0.387 0.889 0.556 CB 0.885 10 residues pruned to eliminate duplicates Z: 10 13.860 1.644 0.660 0.682 1.000 0.556 N 1.433 10 residues pruned to eliminate duplicates Z: 14 18.669 1.915 0.565 0.864 1.000 0.769 CB 1.267 14 residues pruned to eliminate duplicates Z: 10 10.287 1.847 0.974 0.759 0.778 0.667 CB 0.960 11 residues pruned to eliminate duplicates Z: 21 19.775 1.774 0.549 0.723 1.000 0.800 CB 1.315 21 residues pruned to eliminate duplicates Z: 15 13.259 1.876 0.364 0.930 1.000 0.857 CB 0.969 16 residues pruned to eliminate duplicates Z: 6 4.059 1.615 0.536 0.559 0.800 0.400 CB 0.864 Z: 9 14.880 1.781 0.578 0.820 1.000 0.875 CB 1.418 9 residues pruned to eliminate duplicates Z: 16 12.684 1.618 0.366 0.854 0.933 0.800 CB 1.172 16 residues pruned to eliminate duplicates Z: 19 15.164 1.822 0.482 0.779 0.889 0.444 CB 1.164 17 residues pruned to eliminate duplicates Z: 15 10.695 1.808 0.323 0.471 0.929 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 11 4.218 1.615 0.363 0.316 0.700 0.400 CB 1.060 Z: 8 4.277 1.558 0.381 0.492 0.714 0.429 CB 1.061 Z: 11 12.989 1.595 0.870 0.769 0.900 0.700 N 1.206 11 residues pruned to eliminate duplicates Z: 17 17.412 1.731 0.797 0.889 0.938 0.750 CB 1.075 17 residues pruned to eliminate duplicates Z: 9 11.481 1.859 0.286 0.833 0.875 0.750 CB 1.456 9 residues pruned to eliminate duplicates Z: 14 9.688 1.675 0.593 0.542 0.769 0.615 CB 1.257 Z: 11 17.604 1.944 0.717 0.757 0.900 0.600 CA 1.475 11 residues pruned to eliminate duplicates Z: 6 2.976 2.007 0.810 0.854 1.000 0.800 CB 0.271 Z: 8 6.367 1.708 0.185 0.874 1.000 0.714 O 0.865 8 residues pruned to eliminate duplicates Z: 6 2.685 1.117 0.517 0.682 0.800 0.800 N 0.750 Z: 8 8.457 1.692 0.417 0.776 1.000 0.571 CB 1.045 Z: 12 13.726 1.760 0.516 0.876 1.000 0.909 CB 1.128 12 residues pruned to eliminate duplicates Z: 6 3.636 1.375 0.755 0.447 0.600 0.600 C 1.186 Z: 12 17.030 1.938 0.406 0.871 1.000 0.909 CB 1.374 12 residues pruned to eliminate duplicates Z: 12 7.576 1.362 0.879 0.590 0.818 0.455 N 1.001 Z: 9 2.796 1.552 0.319 0.185 0.750 0.375 CB 0.939 Z: 16 11.580 1.808 0.577 0.843 0.933 0.800 CB 0.837 Z: 14 19.003 1.875 0.581 0.895 1.000 0.846 CB 1.275 14 residues pruned to eliminate duplicates Z: 15 13.311 1.685 0.354 0.866 1.000 0.643 CB 1.141 15 residues pruned to eliminate duplicates Z: 16 19.763 1.761 0.694 0.853 1.000 0.867 CB 1.264 16 residues pruned to eliminate duplicates Z: 20 16.105 1.968 0.477 0.466 0.895 0.632 CB 1.470 24 residues pruned to eliminate duplicates Z: 10 8.778 1.600 0.419 0.482 0.889 0.556 CA 1.476 Z: 16 14.833 1.685 0.461 0.769 0.933 0.733 CB 1.314 16 residues pruned to eliminate duplicates 6 0.686 1.733 0.029 0.645 0.600 0.400 CB 0.250 ? Z: 6 3.050 1.610 0.348 0.502 0.800 0.600 CB 0.784 Z: 10 13.159 1.725 0.598 0.657 1.000 0.667 N 1.376 10 residues pruned to eliminate duplicates Z: 11 18.000 1.867 0.599 0.853 1.000 0.900 CB 1.409 12 residues pruned to eliminate duplicates Z: 9 15.399 1.791 0.527 0.896 1.000 0.875 CB 1.426 9 residues pruned to eliminate duplicates Z: 22 12.322 1.696 0.371 0.485 0.857 0.524 CB 1.369 22 residues pruned to eliminate duplicates Z: 16 12.365 1.868 0.610 0.364 0.867 0.533 CB 1.418 16 residues pruned to eliminate duplicates Z: 14 16.118 1.918 0.376 0.853 1.000 0.769 CB 1.252 14 residues pruned to eliminate duplicates Z: 11 7.458 1.686 0.623 0.315 1.000 0.600 CB 1.058 10 residues pruned to eliminate duplicates Z: 13 4.774 1.772 0.465 0.321 0.583 0.333 CB 1.108 Z: 7 3.676 1.830 0.192 0.308 0.667 0.333 CB 1.278 7 residues pruned to eliminate duplicates Z: 7 4.973 1.504 0.340 0.829 1.000 0.833 CB 0.758 6 residues pruned to eliminate duplicates Z: 7 4.203 1.860 0.110 0.410 0.667 0.500 CB 1.370 Z: 13 14.205 1.652 0.913 0.585 1.000 0.750 CB 1.196 14 residues pruned to eliminate duplicates Z: 6 3.323 1.742 0.557 0.480 0.600 0.600 CB 0.932 Z: 7 3.552 1.590 0.407 0.878 1.000 1.000 CB 0.471 Z: 7 3.988 1.341 0.716 0.373 1.000 0.333 N 0.811 Z: 6 6.596 1.711 0.320 0.494 1.000 0.800 CB 1.314 5 residues pruned to eliminate duplicates Z: 15 5.438 1.530 0.496 0.390 0.714 0.571 CB 0.999 17 residues pruned to eliminate duplicates Z: 7 2.858 1.368 0.716 0.490 0.833 0.667 CB 0.603 Z: 11 8.743 1.920 0.565 0.413 0.700 0.700 N 1.441 11 residues pruned to eliminate duplicates Z: 7 3.794 1.685 0.729 0.510 0.833 0.500 CB 0.631 Z: 15 9.003 1.769 0.515 0.834 0.929 0.929 CB 0.725 15 residues pruned to eliminate duplicates Z: 11 3.798 1.487 0.408 0.258 0.800 0.300 N 0.945 11 residues pruned to eliminate duplicates Z: 6 3.751 1.689 0.176 0.448 0.800 0.800 CB 1.114 Z: 14 14.530 1.780 0.650 0.800 0.846 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 10 7.091 1.817 0.970 0.864 1.000 0.778 CB 0.484 11 residues pruned to eliminate duplicates Z: 14 20.840 1.789 0.771 0.885 1.000 0.769 CB 1.317 14 residues pruned to eliminate duplicates Z: 11 10.019 1.615 0.695 0.833 0.900 0.800 CB 0.964 14 residues pruned to eliminate duplicates Z: 6 2.670 1.211 0.631 0.771 0.800 0.800 C 0.595 Z: 11 3.195 1.361 0.759 0.235 0.600 0.300 CB 0.957 Z: 20 16.511 2.028 0.465 0.567 0.895 0.684 CB 1.336 20 residues pruned to eliminate duplicates Z: 16 13.627 1.851 0.339 0.739 0.933 0.733 CB 1.227 13 residues pruned to eliminate duplicates Z: 10 6.628 1.571 0.990 0.395 0.889 0.444 N 0.888 Z: 9 3.599 1.850 0.312 0.183 0.750 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 8 5.830 1.467 0.436 0.506 1.000 0.857 CB 1.039 Z: 14 14.539 1.827 0.633 0.881 0.923 0.538 CB 1.060 14 residues pruned to eliminate duplicates Z: 6 4.743 1.687 0.582 0.266 0.800 0.600 CB 1.297 7 1.521 1.141 0.499 0.433 0.667 0.333 N 0.584 ? Z: 6 6.301 1.798 0.194 0.727 1.000 0.800 CB 1.070 Z: 18 13.505 1.728 0.387 0.701 1.000 0.647 CB 1.138 18 residues pruned to eliminate duplicates Z: 15 34.716 2.123 0.876 0.916 1.000 0.857 CB 1.645 15 residues pruned to eliminate duplicates Z: 7 6.354 1.642 0.569 0.558 0.833 0.667 N 1.141 7 residues pruned to eliminate duplicates Z: 14 28.340 2.230 0.628 0.838 1.000 0.615 CB 1.618 14 residues pruned to eliminate duplicates Z: 19 9.057 1.721 0.648 0.476 0.889 0.611 CB 0.868 17 residues pruned to eliminate duplicates Z: 11 10.511 1.744 0.562 0.730 0.900 0.600 CB 1.103 9 residues pruned to eliminate duplicates Z: 8 8.679 1.793 0.366 0.563 1.000 0.857 CB 1.259 7 residues pruned to eliminate duplicates Z: 14 11.702 1.848 0.636 0.936 0.923 0.615 CB 0.810 14 residues pruned to eliminate duplicates Z: 13 8.706 1.829 0.211 0.502 0.750 0.667 CB 1.510 13 residues pruned to eliminate duplicates Z: 11 5.592 1.611 0.476 0.435 0.800 0.600 N 0.994 11 residues pruned to eliminate duplicates Z: 16 15.469 1.905 0.180 0.910 1.000 0.933 CB 1.261 16 residues pruned to eliminate duplicates Z: 7 4.085 1.582 -0.076 0.624 1.000 0.667 CB 1.015 7 residues pruned to eliminate duplicates Z: 8 3.413 1.546 0.295 0.228 0.714 0.286 CA 1.239 8 residues pruned to eliminate duplicates Z: 17 8.799 1.646 0.558 0.410 0.875 0.500 CB 1.076 17 residues pruned to eliminate duplicates Z: 16 19.297 1.981 0.445 0.887 0.933 0.867 CB 1.345 16 residues pruned to eliminate duplicates Z: 7 2.156 1.050 0.330 0.316 1.000 0.667 N 0.772 Z: 15 18.030 1.917 0.680 0.803 0.929 0.571 CB 1.236 15 residues pruned to eliminate duplicates Z: 15 20.337 1.959 0.546 0.869 0.929 0.786 CB 1.412 18 residues pruned to eliminate duplicates 7 1.396 1.220 0.370 0.383 0.833 0.667 N 0.463 ? Z: 13 31.660 2.266 0.796 0.865 1.000 0.833 CB 1.645 14 residues pruned to eliminate duplicates Z: 14 7.955 1.730 0.365 0.490 1.000 0.538 CB 0.944 14 residues pruned to eliminate duplicates Z: 11 6.841 1.729 0.259 0.518 0.800 0.400 CB 1.220 4 residues pruned to eliminate duplicates Z: 18 8.385 1.898 0.120 0.423 0.882 0.647 CB 1.174 18 residues pruned to eliminate duplicates Z: 9 14.129 1.721 0.836 0.816 1.000 0.875 CB 1.201 9 residues pruned to eliminate duplicates Z: 9 4.272 1.432 0.214 0.491 0.875 0.375 O 1.002 Z: 9 10.715 1.727 0.516 0.694 0.875 0.500 CB 1.384 9 residues pruned to eliminate duplicates Z: 8 8.931 1.925 0.491 0.607 0.857 0.429 N 1.239 8 residues pruned to eliminate duplicates Z: 11 8.579 1.902 0.887 0.785 0.700 0.600 CB 0.840 11 residues pruned to eliminate duplicates Z: 12 18.772 1.866 0.471 0.883 1.000 0.909 CB 1.490 12 residues pruned to eliminate duplicates Z: 8 10.147 1.861 0.627 0.803 0.714 0.714 CB 1.361 8 residues pruned to eliminate duplicates Z: 12 7.125 1.882 0.453 0.410 0.909 0.545 CB 0.950 23 residues pruned to eliminate duplicates Z: 19 20.742 2.102 0.494 0.760 0.833 0.722 CB 1.482 18 residues pruned to eliminate duplicates Z: 6 5.963 1.669 0.270 0.892 1.000 1.000 CB 0.904 Z: 6 2.524 1.317 0.341 0.415 0.800 0.400 CB 0.874 Z: 14 29.733 2.203 0.784 0.837 0.923 0.692 CB 1.700 14 residues pruned to eliminate duplicates Z: 9 6.847 1.599 0.853 0.537 0.750 0.625 CB 1.050 9 residues pruned to eliminate duplicates 7 1.448 1.435 0.070 0.228 0.500 0.333 N 1.057 ? Z: 9 4.631 2.028 0.127 0.327 0.625 0.125 CB 1.387 Z: 8 6.800 1.494 0.380 0.658 1.000 0.571 CA 1.076 Z: 11 6.006 1.874 0.379 0.279 0.800 0.500 CB 1.179 9 residues pruned to eliminate duplicates Z: 10 16.262 1.922 0.435 0.859 1.000 1.000 CB 1.445 11 residues pruned to eliminate duplicates Z: 12 8.071 1.489 0.862 0.783 0.727 0.636 N 0.941 12 residues pruned to eliminate duplicates Z: 8 4.050 1.577 0.717 0.498 0.714 0.286 CB 0.793 14 residues pruned to eliminate duplicates Z: 20 7.012 1.655 0.457 0.342 0.842 0.526 CB 0.940 20 residues pruned to eliminate duplicates Z: 15 7.962 1.787 0.380 0.789 1.000 0.786 CB 0.669 15 residues pruned to eliminate duplicates Z: 8 6.343 1.844 0.353 0.606 0.857 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 24 17.865 1.949 0.451 0.664 0.826 0.478 CB 1.370 32 residues pruned to eliminate duplicates Z: 11 8.138 1.650 0.689 0.648 0.700 0.500 CB 1.149 11 residues pruned to eliminate duplicates Z: 17 8.301 1.658 0.506 0.368 0.875 0.375 CB 1.095 17 residues pruned to eliminate duplicates Z: 14 12.140 1.810 0.177 0.744 0.923 0.769 CB 1.377 14 residues pruned to eliminate duplicates 7 1.712 1.237 0.424 0.239 0.667 0.333 N 0.806 ? Z: 13 8.298 1.638 0.653 0.560 0.750 0.667 CB 1.112 10 residues pruned to eliminate duplicates Z: 8 4.182 1.477 0.719 0.357 0.857 0.286 N 0.848 Z: 10 10.625 1.751 0.270 0.852 0.889 0.778 CB 1.325 10 residues pruned to eliminate duplicates Z: 18 16.157 1.909 0.733 0.511 0.882 0.647 CB 1.328 24 residues pruned to eliminate duplicates Z: 6 3.455 1.642 -0.079 0.411 1.000 0.600 CB 1.121 Z: 6 6.131 1.997 0.567 0.299 0.600 0.200 N 1.828 Z: 32 12.373 1.717 0.509 0.496 0.774 0.323 CB 1.112 41 residues pruned to eliminate duplicates Z: 7 4.887 1.329 0.459 0.442 1.000 0.667 N 1.093 Z: 11 3.710 1.542 0.398 0.286 0.900 0.700 CB 0.770 Z: 6 2.202 1.283 0.191 0.326 0.800 0.600 CB 0.975 2 residues pruned to eliminate duplicates Z: 8 6.260 1.406 0.489 0.683 1.000 0.714 CB 0.956 6 1.660 1.314 0.119 0.439 1.000 0.400 CB 0.538 ? Z: 15 11.191 1.724 0.367 0.834 0.786 0.571 CB 1.211 15 residues pruned to eliminate duplicates Z: 13 8.734 1.600 0.799 0.378 1.000 0.333 CB 0.998 10 residues pruned to eliminate duplicates Z: 10 3.886 1.459 0.759 0.178 0.667 0.333 CB 1.118 10 residues pruned to eliminate duplicates Z: 17 5.682 1.725 0.438 0.327 0.875 0.438 CB 0.791 17 residues pruned to eliminate duplicates 7 1.339 1.702 -0.049 0.226 0.833 0.500 CB 0.558 ? Z: 7 6.230 2.063 0.127 0.430 0.833 0.333 CB 1.411 7 residues pruned to eliminate duplicates Z: 15 14.276 1.661 0.735 0.905 0.929 0.643 CB 1.014 15 residues pruned to eliminate duplicates Z: 15 23.460 2.055 0.469 0.842 0.857 0.786 CB 1.806 15 residues pruned to eliminate duplicates Z: 8 2.855 1.343 0.331 0.321 0.714 0.286 O 1.029 Z: 10 3.126 1.163 0.351 0.395 0.889 0.667 C 0.834 Z: 7 2.780 1.293 0.731 0.692 1.000 0.667 CB 0.425 Z: 7 4.484 1.815 -0.228 0.670 0.833 0.500 CB 1.339 7 residues pruned to eliminate duplicates Z: 6 3.017 1.206 0.825 0.821 1.000 0.800 CB 0.464 Z: 15 7.157 1.565 0.570 0.412 0.643 0.429 N 1.329 Z: 12 12.868 1.609 0.676 0.849 1.000 0.727 CB 1.066 12 residues pruned to eliminate duplicates Z: 12 12.518 1.732 0.639 0.502 1.000 0.636 CB 1.327 12 residues pruned to eliminate duplicates Z: 8 2.898 1.339 0.835 0.303 0.714 0.571 CB 0.777 Z: 10 7.474 1.602 0.729 0.464 0.778 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 9 5.127 1.651 0.072 0.546 0.750 0.375 N 1.306 8 residues pruned to eliminate duplicates Z: 7 3.808 1.480 0.178 0.393 0.833 0.500 N 1.198 Z: 13 9.385 1.891 0.133 0.937 1.000 0.917 CB 0.880 Using tripeptides from previous cycle as seeds Z: 18 11.711 1.831 0.839 0.495 0.824 0.647 CB 1.030 16 residues pruned to eliminate duplicates Z: 6 2.664 1.264 0.729 0.286 0.800 0.400 N 0.867 Z: 11 14.264 1.690 0.947 0.781 0.900 0.800 CB 1.188 11 residues pruned to eliminate duplicates Z: 12 11.183 1.713 0.723 0.689 0.909 0.727 N 1.056 12 residues pruned to eliminate duplicates Z: 13 7.094 1.637 0.794 0.393 0.750 0.333 N 1.041 13 residues pruned to eliminate duplicates Z: 8 5.722 1.770 0.298 0.504 0.714 0.429 CB 1.313 8 residues pruned to eliminate duplicates Z: 16 10.248 1.577 0.499 0.580 0.933 0.533 N 1.110 16 residues pruned to eliminate duplicates Z: 22 20.384 1.994 0.680 0.545 0.905 0.714 CB 1.405 22 residues pruned to eliminate duplicates Z: 6 4.809 1.605 0.846 0.285 0.800 0.400 O 1.156 5 residues pruned to eliminate duplicates Z: 7 8.816 1.745 0.526 0.510 1.000 0.667 CA 1.337 7 residues pruned to eliminate duplicates Z: 21 17.077 1.994 0.449 0.555 0.900 0.700 CB 1.392 21 residues pruned to eliminate duplicates Z: 23 17.154 1.953 0.538 0.508 0.864 0.545 CB 1.399 23 residues pruned to eliminate duplicates Z: 25 15.169 1.919 0.476 0.487 0.875 0.625 CB 1.267 25 residues pruned to eliminate duplicates Z: 23 18.932 1.978 0.603 0.548 0.864 0.727 CB 1.407 23 residues pruned to eliminate duplicates Z: 27 16.117 1.908 0.645 0.489 0.808 0.577 CB 1.261 23 residues pruned to eliminate duplicates Z: 17 18.209 1.881 0.356 0.748 1.000 0.812 CB 1.430 17 residues pruned to eliminate duplicates Z: 21 16.233 1.820 0.463 0.629 0.900 0.600 CB 1.342 21 residues pruned to eliminate duplicates Z: 28 13.391 1.664 0.387 0.567 0.889 0.630 CB 1.178 28 residues pruned to eliminate duplicates Z: 19 16.359 1.873 0.601 0.644 0.944 0.556 CB 1.190 19 residues pruned to eliminate duplicates Z: 20 15.935 1.893 0.503 0.689 0.842 0.684 CB 1.283 20 residues pruned to eliminate duplicates Z: 13 14.657 1.936 0.351 0.749 0.917 0.750 CB 1.413 12 residues pruned to eliminate duplicates Z: 13 19.385 1.916 0.539 0.873 1.000 0.750 CB 1.382 13 residues pruned to eliminate duplicates Z: 14 15.412 1.905 0.585 0.774 0.846 0.692 CB 1.313 15 residues pruned to eliminate duplicates Z: 13 22.137 1.955 0.594 0.896 1.000 0.917 CB 1.469 13 residues pruned to eliminate duplicates Z: 13 20.348 1.988 0.590 0.861 0.917 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 18 14.145 1.906 0.436 0.657 0.882 0.588 CB 1.228 17 residues pruned to eliminate duplicates Z: 12 16.371 1.874 0.461 0.868 0.909 0.636 CB 1.449 12 residues pruned to eliminate duplicates Z: 8 13.850 1.918 0.284 0.804 1.000 0.714 O 1.629 8 residues pruned to eliminate duplicates Z: 18 15.131 1.891 0.688 0.591 0.824 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 13 15.810 1.948 0.442 0.816 0.833 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 22 14.711 1.730 0.688 0.599 0.905 0.524 CB 1.106 22 residues pruned to eliminate duplicates Z: 7 3.380 1.638 0.104 0.399 1.000 0.500 CB 0.849 7 residues pruned to eliminate duplicates Z: 18 16.730 1.841 0.550 0.611 0.941 0.765 CB 1.360 12 residues pruned to eliminate duplicates Z: 11 20.379 1.898 0.757 0.876 1.000 0.900 CB 1.404 18 residues pruned to eliminate duplicates Z: 13 19.710 1.835 0.807 0.835 1.000 0.750 CB 1.285 13 residues pruned to eliminate duplicates Z: 18 18.152 1.861 0.629 0.651 0.941 0.588 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 18.468 1.881 0.776 0.777 0.909 0.818 CB 1.435 12 residues pruned to eliminate duplicates Z: 16 11.751 1.780 0.458 0.485 0.933 0.533 N 1.272 15 residues pruned to eliminate duplicates Z: 11 11.851 1.784 0.552 0.715 0.800 0.500 N 1.393 11 residues pruned to eliminate duplicates Z: 14 12.527 1.761 0.472 0.504 1.000 0.538 CB 1.335 14 residues pruned to eliminate duplicates Z: 18 15.517 1.847 0.635 0.464 0.941 0.412 N 1.373 18 residues pruned to eliminate duplicates Z: 12 11.047 1.685 0.786 0.571 0.818 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 17 13.019 1.733 0.700 0.582 0.812 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 13 7.370 1.734 0.516 0.351 0.833 0.500 N 1.142 13 residues pruned to eliminate duplicates Z: 18 14.674 1.852 0.472 0.567 0.882 0.647 CB 1.386 18 residues pruned to eliminate duplicates Z: 10 10.776 1.847 0.441 0.723 1.000 0.667 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 6.261 1.881 0.381 0.598 0.800 0.600 CB 0.867 Z: 7 10.342 1.781 0.362 0.773 1.000 0.667 CB 1.367 7 residues pruned to eliminate duplicates Z: 12 16.439 1.786 0.764 0.848 1.000 0.818 CB 1.167 23 residues pruned to eliminate duplicates Z: 12 9.033 1.789 0.446 0.715 0.909 0.636 CB 0.953 12 residues pruned to eliminate duplicates Z: 15 8.764 1.778 0.409 0.625 0.929 0.643 CB 0.895 15 residues pruned to eliminate duplicates Z: 7 3.511 1.630 0.345 0.482 0.833 0.333 CB 0.799 7 residues pruned to eliminate duplicates Z: 23 9.802 1.835 0.516 0.314 0.773 0.455 CB 1.194 23 residues pruned to eliminate duplicates Z: 24 11.966 1.818 0.502 0.513 0.913 0.652 CB 0.988 24 residues pruned to eliminate duplicates Z: 14 13.224 1.907 0.514 0.563 0.923 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 17 13.419 1.752 0.482 0.533 0.938 0.688 CB 1.334 17 residues pruned to eliminate duplicates Z: 14 10.635 1.867 0.258 0.531 0.923 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 15 13.559 1.901 0.463 0.672 0.857 0.357 CB 1.297 15 residues pruned to eliminate duplicates Z: 23 9.790 1.696 0.334 0.495 0.864 0.455 CB 1.074 23 residues pruned to eliminate duplicates Z: 11 7.525 1.928 0.392 0.436 0.800 0.500 CB 1.185 11 residues pruned to eliminate duplicates Z: 13 4.131 1.807 0.210 0.283 0.750 0.417 CB 0.928 13 residues pruned to eliminate duplicates Z: 11 8.263 1.778 0.471 0.487 0.900 0.500 CB 1.124 11 residues pruned to eliminate duplicates Z: 14 14.092 1.800 0.520 0.704 0.923 0.385 CB 1.285 13 residues pruned to eliminate duplicates Z: 13 12.383 1.841 0.348 0.767 0.917 0.750 CB 1.240 13 residues pruned to eliminate duplicates Z: 14 12.716 1.812 0.393 0.682 0.846 0.615 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 11.382 1.900 0.303 0.788 0.909 0.727 CB 1.183 12 residues pruned to eliminate duplicates Z: 15 11.817 1.732 0.214 0.740 1.000 0.857 CB 1.211 15 residues pruned to eliminate duplicates Z: 12 13.246 1.879 0.423 0.835 0.909 0.818 CB 1.230 13 residues pruned to eliminate duplicates Z: 14 12.296 1.791 0.240 0.823 0.923 0.615 CB 1.257 14 residues pruned to eliminate duplicates Z: 14 14.630 1.790 0.287 0.786 1.000 0.769 CB 1.369 14 residues pruned to eliminate duplicates Z: 14 12.906 1.799 0.408 0.683 0.923 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 13 13.774 1.851 0.427 0.714 0.917 0.583 CB 1.353 12 residues pruned to eliminate duplicates Z: 14 14.672 1.707 0.684 0.830 1.000 0.692 CB 1.064 14 residues pruned to eliminate duplicates Z: 12 16.755 1.782 0.694 0.832 1.000 0.909 CB 1.256 13 residues pruned to eliminate duplicates Z: 12 16.333 1.792 0.555 0.867 1.000 0.909 CB 1.293 12 residues pruned to eliminate duplicates Z: 11 15.921 1.821 0.621 0.851 1.000 0.900 CB 1.262 11 residues pruned to eliminate duplicates Z: 12 8.219 1.783 0.290 0.605 0.727 0.545 CB 1.340 9 residues pruned to eliminate duplicates Z: 12 13.543 1.763 0.498 0.847 1.000 0.909 CB 1.148 12 residues pruned to eliminate duplicates Z: 15 10.673 1.609 0.454 0.697 0.929 0.714 CB 1.096 15 residues pruned to eliminate duplicates Z: 12 13.659 1.763 0.661 0.803 0.909 0.909 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 14.747 1.840 0.588 0.892 1.000 0.818 CB 1.093 12 residues pruned to eliminate duplicates Z: 27 15.627 1.757 0.596 0.564 0.846 0.423 CB 1.214 32 residues pruned to eliminate duplicates Z: 12 14.919 1.811 0.695 0.852 1.000 0.727 CB 1.083 12 residues pruned to eliminate duplicates Z: 12 18.728 1.825 0.742 0.867 1.000 0.727 N 1.300 12 residues pruned to eliminate duplicates Z: 6 4.214 1.915 0.643 0.309 0.800 0.400 CB 0.926 7 residues pruned to eliminate duplicates Z: 10 19.248 2.190 0.694 0.860 0.889 0.778 CB 1.430 13 residues pruned to eliminate duplicates Z: 10 18.702 2.222 0.634 0.856 0.889 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 11 18.229 2.106 0.619 0.825 1.000 0.800 CB 1.276 12 residues pruned to eliminate duplicates Z: 11 14.415 2.070 0.577 0.776 0.900 0.600 CB 1.216 11 residues pruned to eliminate duplicates Z: 11 16.156 2.098 0.646 0.786 0.900 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 14.520 2.028 0.678 0.702 0.909 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 11 16.578 2.095 0.534 0.809 1.000 0.900 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 21.460 2.096 0.783 0.854 1.000 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 25.614 1.968 1.038 0.859 1.000 0.727 CB 1.417 11 residues pruned to eliminate duplicates Z: 13 19.078 1.911 0.630 0.831 1.000 0.750 CB 1.328 13 residues pruned to eliminate duplicates Z: 15 25.960 2.189 0.719 0.818 0.857 0.786 CB 1.632 15 residues pruned to eliminate duplicates Z: 18 22.646 2.183 0.427 0.778 0.941 0.824 CB 1.466 18 residues pruned to eliminate duplicates Z: 17 21.521 2.237 0.339 0.683 0.938 0.750 CB 1.620 17 residues pruned to eliminate duplicates Z: 20 21.797 2.110 0.555 0.713 0.842 0.684 CB 1.492 26 residues pruned to eliminate duplicates Z: 27 21.473 2.041 0.461 0.630 0.885 0.654 CB 1.413 27 residues pruned to eliminate duplicates Z: 19 27.592 2.151 0.660 0.759 0.944 0.722 CB 1.532 19 residues pruned to eliminate duplicates Z: 18 25.714 2.171 0.544 0.674 0.941 0.529 CB 1.684 18 residues pruned to eliminate duplicates Z: 14 26.393 2.181 0.886 0.828 0.846 0.538 CB 1.584 14 residues pruned to eliminate duplicates Z: 16 24.981 2.177 0.917 0.791 0.800 0.667 CB 1.497 16 residues pruned to eliminate duplicates Z: 20 25.368 2.114 0.799 0.659 0.895 0.526 CB 1.476 20 residues pruned to eliminate duplicates Z: 20 20.689 2.038 0.715 0.678 0.895 0.421 CB 1.289 20 residues pruned to eliminate duplicates Z: 19 25.146 2.059 0.710 0.674 0.889 0.500 CB 1.613 19 residues pruned to eliminate duplicates Z: 15 27.142 2.212 0.877 0.820 0.929 0.429 CB 1.426 15 residues pruned to eliminate duplicates Z: 20 23.882 2.092 0.643 0.745 0.895 0.684 CB 1.431 20 residues pruned to eliminate duplicates Z: 20 23.972 2.106 0.619 0.722 0.895 0.684 CB 1.474 20 residues pruned to eliminate duplicates Z: 6 3.079 1.267 1.144 0.339 1.000 0.800 O 0.604 Z: 6 2.710 1.509 0.312 0.332 1.000 0.400 CB 0.735 6 residues pruned to eliminate duplicates Z: 11 7.071 1.613 0.330 0.502 0.800 0.300 CB 1.300 12 residues pruned to eliminate duplicates 6 1.690 1.242 1.179 0.208 0.600 0.200 N 0.657 ? Z: 6 6.255 1.537 1.417 0.346 0.800 0.400 N 1.113 6 residues pruned to eliminate duplicates Z: 12 8.867 1.871 0.404 0.385 0.909 0.364 CB 1.266 10 residues pruned to eliminate duplicates Z: 6 3.027 1.595 0.112 0.312 0.800 0.400 CB 1.174 6 residues pruned to eliminate duplicates Z: 7 5.453 1.713 0.706 0.413 0.667 0.667 N 1.251 Z: 16 16.893 1.936 0.213 0.868 0.933 0.867 CB 1.454 16 residues pruned to eliminate duplicates Z: 23 12.630 1.674 0.577 0.587 0.864 0.636 CB 1.086 23 residues pruned to eliminate duplicates Z: 15 16.878 1.971 0.557 0.827 0.929 0.786 CB 1.193 15 residues pruned to eliminate duplicates Z: 16 14.377 1.907 0.327 0.787 1.000 0.800 CB 1.140 14 residues pruned to eliminate duplicates Z: 15 19.640 1.996 0.448 0.881 0.929 0.786 CB 1.417 17 residues pruned to eliminate duplicates Z: 17 23.031 1.988 0.608 0.911 1.000 0.875 CB 1.277 19 residues pruned to eliminate duplicates Z: 12 12.643 1.813 0.528 0.740 0.909 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 21 12.005 1.763 0.320 0.622 0.850 0.700 CB 1.210 21 residues pruned to eliminate duplicates Z: 20 20.663 1.881 0.617 0.758 1.000 0.842 CB 1.239 15 residues pruned to eliminate duplicates Z: 17 14.613 1.848 0.495 0.769 0.875 0.688 CB 1.191 17 residues pruned to eliminate duplicates Z: 18 16.501 1.899 0.433 0.741 0.941 0.647 CB 1.260 18 residues pruned to eliminate duplicates Z: 24 20.141 1.831 0.450 0.718 1.000 0.522 CB 1.298 20 residues pruned to eliminate duplicates Z: 17 18.968 1.993 0.322 0.892 1.000 0.812 CB 1.294 17 residues pruned to eliminate duplicates Z: 23 15.560 1.872 0.327 0.757 0.909 0.773 CB 1.169 23 residues pruned to eliminate duplicates Z: 20 17.809 1.932 0.257 0.828 1.000 0.895 CB 1.267 20 residues pruned to eliminate duplicates Z: 14 10.838 1.786 1.069 0.711 0.769 0.615 CB 0.873 14 residues pruned to eliminate duplicates Z: 24 17.470 1.810 0.373 0.745 0.957 0.652 CB 1.231 24 residues pruned to eliminate duplicates Z: 38 20.933 1.858 0.354 0.646 0.973 0.541 CB 1.226 56 residues pruned to eliminate duplicates Z: 12 18.850 1.977 0.493 0.715 1.000 0.636 CB 1.585 11 residues pruned to eliminate duplicates Z: 6 4.044 1.550 0.350 0.380 1.000 0.600 N 0.982 6 residues pruned to eliminate duplicates Z: 16 14.798 1.832 0.328 0.615 0.933 0.400 N 1.510 16 residues pruned to eliminate duplicates Z: 15 17.768 1.928 0.460 0.660 0.929 0.571 CB 1.566 15 residues pruned to eliminate duplicates Z: 16 17.003 1.853 0.571 0.627 0.867 0.467 CB 1.544 16 residues pruned to eliminate duplicates Z: 15 20.514 1.963 0.526 0.672 1.000 0.500 CB 1.562 15 residues pruned to eliminate duplicates Z: 12 15.016 1.704 0.558 0.793 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 7 7.034 1.905 0.288 0.676 0.833 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 5.273 1.899 0.287 0.632 0.667 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 7.852 1.875 0.489 0.735 0.833 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 13 15.800 1.659 0.710 0.728 0.917 0.583 CA 1.428 12 residues pruned to eliminate duplicates Z: 11 17.174 1.982 0.427 0.877 1.000 0.600 CB 1.395 11 residues pruned to eliminate duplicates Z: 12 18.734 1.743 0.825 0.884 1.000 0.727 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 17.907 1.958 0.494 0.797 1.000 0.636 CB 1.423 12 residues pruned to eliminate duplicates Z: 12 18.150 1.983 0.652 0.874 1.000 0.636 CB 1.216 12 residues pruned to eliminate duplicates Z: 11 14.449 1.967 0.480 0.836 0.900 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 12 15.874 1.937 0.498 0.781 0.909 0.636 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 17.115 2.065 0.365 0.885 1.000 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 9 13.590 1.985 0.505 0.768 0.875 0.750 CB 1.450 9 residues pruned to eliminate duplicates Z: 18 14.735 1.780 0.430 0.690 0.941 0.824 CB 1.254 12 residues pruned to eliminate duplicates Z: 12 17.065 1.925 0.589 0.917 1.000 0.818 CB 1.188 18 residues pruned to eliminate duplicates Z: 14 11.567 2.000 0.308 0.745 0.923 0.692 CB 1.067 Z: 12 9.324 2.043 0.383 0.790 0.909 0.818 CB 0.849 12 residues pruned to eliminate duplicates Z: 15 8.936 1.985 0.306 0.591 0.929 0.500 CB 0.909 15 residues pruned to eliminate duplicates Z: 13 11.559 1.930 0.698 0.645 0.750 0.583 CB 1.186 13 residues pruned to eliminate duplicates Z: 12 10.411 1.899 0.462 0.885 0.909 0.727 CB 0.898 12 residues pruned to eliminate duplicates Z: 15 16.268 2.002 0.729 0.764 0.929 0.714 CB 1.070 14 residues pruned to eliminate duplicates Z: 10 8.850 1.994 0.491 0.870 0.889 0.778 CB 0.815 10 residues pruned to eliminate duplicates Z: 13 11.917 2.078 0.560 0.751 0.917 0.500 CB 0.926 13 residues pruned to eliminate duplicates Z: 13 10.518 2.077 0.752 0.701 0.750 0.583 CB 0.926 13 residues pruned to eliminate duplicates Z: 13 14.249 2.050 0.745 0.785 0.917 0.750 CB 0.976 13 residues pruned to eliminate duplicates Z: 14 12.749 2.081 0.537 0.654 0.923 0.615 CB 1.038 14 residues pruned to eliminate duplicates Z: 16 8.713 1.788 0.541 0.574 0.933 0.333 CB 0.815 16 residues pruned to eliminate duplicates Z: 14 13.418 1.882 0.762 0.737 0.923 0.538 CB 0.983 14 residues pruned to eliminate duplicates Z: 13 14.557 1.780 0.637 0.764 0.917 0.917 CB 1.244 28 residues pruned to eliminate duplicates Z: 12 19.448 1.819 0.613 0.812 1.000 0.909 N 1.524 12 residues pruned to eliminate duplicates Z: 12 16.914 1.793 0.583 0.780 1.000 0.818 N 1.403 12 residues pruned to eliminate duplicates Z: 12 15.958 1.782 0.507 0.810 1.000 0.909 N 1.368 12 residues pruned to eliminate duplicates Z: 25 19.478 1.836 0.399 0.652 0.958 0.708 CB 1.403 25 residues pruned to eliminate duplicates Z: 22 21.944 1.878 0.361 0.737 1.000 0.762 CB 1.514 22 residues pruned to eliminate duplicates Z: 23 18.073 1.867 0.315 0.658 0.955 0.773 CB 1.419 23 residues pruned to eliminate duplicates Z: 22 23.500 1.888 0.438 0.741 1.000 0.762 CB 1.522 22 residues pruned to eliminate duplicates Z: 23 20.095 1.888 0.352 0.683 0.955 0.682 CB 1.487 23 residues pruned to eliminate duplicates Z: 23 23.135 1.865 0.492 0.666 0.955 0.727 CB 1.592 25 residues pruned to eliminate duplicates Z: 16 19.005 1.774 0.471 0.865 1.000 1.000 CB 1.377 16 residues pruned to eliminate duplicates Z: 21 16.848 1.869 0.331 0.592 0.900 0.550 CB 1.541 21 residues pruned to eliminate duplicates Z: 22 21.902 1.879 0.479 0.659 1.000 0.762 CB 1.484 22 residues pruned to eliminate duplicates Z: 11 8.595 1.849 0.110 0.469 0.900 0.900 CB 1.518 11 residues pruned to eliminate duplicates Z: 19 13.579 1.850 0.214 0.623 0.889 0.833 CB 1.427 19 residues pruned to eliminate duplicates Z: 23 23.175 1.883 0.457 0.719 1.000 0.773 CB 1.478 23 residues pruned to eliminate duplicates Z: 23 24.932 1.857 0.585 0.718 1.000 0.682 CB 1.483 23 residues pruned to eliminate duplicates Z: 6 5.637 1.381 0.802 0.427 1.000 0.800 CA 1.093 6 residues pruned to eliminate duplicates Z: 23 22.668 1.871 0.519 0.702 0.955 0.818 CB 1.482 23 residues pruned to eliminate duplicates Z: 10 7.427 1.855 0.164 0.513 0.889 0.444 CB 1.273 10 residues pruned to eliminate duplicates Z: 25 19.201 1.845 0.432 0.608 0.958 0.708 CB 1.397 25 residues pruned to eliminate duplicates Z: 31 16.961 1.811 0.361 0.573 0.867 0.700 CB 1.351 31 residues pruned to eliminate duplicates Z: 24 14.549 1.827 0.399 0.414 0.826 0.652 CB 1.572 32 residues pruned to eliminate duplicates Z: 23 14.434 1.867 0.349 0.456 0.818 0.545 CB 1.561 23 residues pruned to eliminate duplicates Z: 8 2.272 1.668 0.169 0.172 0.571 0.286 CB 1.148 Z: 6 6.439 1.848 0.425 0.299 1.000 0.400 CA 1.368 Z: 8 13.944 1.991 0.590 0.583 1.000 0.714 CA 1.536 8 residues pruned to eliminate duplicates Z: 9 10.071 2.052 0.481 0.381 0.875 0.750 CB 1.520 4 residues pruned to eliminate duplicates Z: 6 8.591 1.674 0.672 0.765 1.000 0.800 N 1.085 17 residues pruned to eliminate duplicates Z: 14 13.481 1.953 0.313 0.478 1.000 0.692 CB 1.491 15 residues pruned to eliminate duplicates Z: 6 6.435 1.716 0.300 0.655 0.800 0.800 O 1.397 6 residues pruned to eliminate duplicates Z: 22 15.300 1.912 0.338 0.431 0.952 0.667 CB 1.473 22 residues pruned to eliminate duplicates Z: 21 12.435 1.924 0.160 0.410 0.950 0.550 CB 1.442 21 residues pruned to eliminate duplicates Z: 16 8.342 1.790 0.322 0.435 0.733 0.467 CB 1.327 29 residues pruned to eliminate duplicates Z: 12 10.898 1.911 0.456 0.479 0.818 0.636 N 1.474 12 residues pruned to eliminate duplicates Z: 28 16.846 1.924 0.365 0.445 0.926 0.630 CB 1.411 28 residues pruned to eliminate duplicates Z: 28 14.816 1.909 0.329 0.405 0.926 0.704 CB 1.341 28 residues pruned to eliminate duplicates Z: 17 14.159 1.792 0.542 0.749 1.000 0.500 CB 1.025 17 residues pruned to eliminate duplicates Z: 15 15.679 1.825 0.533 0.844 1.000 0.643 CB 1.115 15 residues pruned to eliminate duplicates Z: 17 12.595 1.807 0.361 0.738 1.000 0.625 CB 1.034 17 residues pruned to eliminate duplicates Z: 16 12.512 1.836 0.428 0.776 1.000 0.533 CB 0.965 16 residues pruned to eliminate duplicates Z: 16 11.105 1.707 0.511 0.783 0.933 0.600 CB 0.929 16 residues pruned to eliminate duplicates 310 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 9 D: 7 E: 8 F: 7 G: 11 H: 26 I: 14 J: 30 K: 6 L: 12 M: 15 N: 6 O: 42 P: 11 Q: 15 R: 52 S: 25 CC for partial structure against native data = 23.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.683, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.698, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2534 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 534 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.953 2.090 0.195 0.911 1.000 0.800 CB 1.522 B: 13 12.792 2.036 0.532 0.735 0.833 0.583 CB 1.150 C: 16 21.655 2.072 0.610 0.548 1.000 0.733 CB 1.599 D: 14 16.079 2.143 0.304 0.476 1.000 0.846 CB 1.635 14 residues pruned to eliminate duplicates E: 17 14.671 1.976 0.588 0.518 0.875 0.562 CB 1.312 17 residues pruned to eliminate duplicates F: 11 21.196 2.049 0.516 0.906 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates G: 7 7.204 1.672 0.329 0.718 1.000 0.667 CB 1.087 7 residues pruned to eliminate duplicates H: 15 30.472 2.090 0.705 0.919 1.000 0.929 CB 1.610 I: 7 11.032 1.787 0.462 0.826 1.000 0.667 CB 1.301 J: 12 13.511 1.998 0.527 0.705 0.909 0.636 CB 1.219 K: 14 12.742 1.826 0.157 0.888 1.000 0.923 CB 1.206 13 residues pruned to eliminate duplicates L: 20 14.883 1.820 0.641 0.684 0.947 0.632 CB 1.020 M: 12 6.527 1.819 0.552 0.439 0.727 0.455 CB 1.021 11 residues pruned to eliminate duplicates N: 15 30.709 2.207 0.840 0.921 0.929 0.929 CB 1.532 16 residues pruned to eliminate duplicates O: 16 22.506 2.075 0.410 0.882 0.933 0.733 CB 1.540 16 residues pruned to eliminate duplicates P: 21 15.385 1.937 0.464 0.503 0.850 0.700 CB 1.423 Q: 16 25.586 2.117 0.647 0.857 0.933 0.800 CB 1.496 15 residues pruned to eliminate duplicates R: 13 17.693 1.959 0.347 0.862 1.000 0.750 CB 1.422 S: 15 27.410 2.189 0.547 0.902 0.929 0.929 CB 1.661 15 residues pruned to eliminate duplicates T: 14 33.129 2.216 0.682 0.933 1.000 1.000 CB 1.721 15 residues pruned to eliminate duplicates U: 10 10.899 1.966 0.064 0.793 0.889 0.778 CA 1.511 10 residues pruned to eliminate duplicates V: 11 15.917 2.075 0.090 0.908 1.000 0.900 CB 1.580 11 residues pruned to eliminate duplicates W: 16 19.950 2.117 0.464 0.516 1.000 0.733 CB 1.637 16 residues pruned to eliminate duplicates X: 17 9.867 1.758 0.361 0.460 0.875 0.562 CB 1.227 Y: 20 19.046 1.897 0.553 0.853 0.895 0.684 CB 1.225 13 residues pruned to eliminate duplicates Z: 11 18.822 2.070 0.378 0.905 1.000 0.800 CB 1.485 11 residues pruned to eliminate duplicates Z: 15 12.277 1.991 -0.028 0.881 1.000 0.857 CB 1.228 15 residues pruned to eliminate duplicates Z: 9 4.101 1.700 0.521 0.426 0.750 0.500 N 0.808 Z: 16 29.170 2.140 0.607 0.875 1.000 0.800 CB 1.593 15 residues pruned to eliminate duplicates Z: 10 6.849 1.845 0.275 0.528 0.778 0.556 CB 1.214 Z: 6 5.479 2.053 0.317 0.519 0.600 0.400 CB 1.482 6 residues pruned to eliminate duplicates Z: 12 16.995 1.990 0.731 0.830 1.000 0.636 CB 1.119 Z: 17 22.857 1.971 0.607 0.820 0.938 0.812 CB 1.458 16 residues pruned to eliminate duplicates Z: 7 7.370 1.804 0.493 0.640 0.833 0.833 CB 1.176 7 residues pruned to eliminate duplicates Z: 11 11.654 1.955 0.882 0.903 0.900 0.600 CB 0.793 11 residues pruned to eliminate duplicates Z: 11 15.307 2.067 0.327 0.896 1.000 0.900 CB 1.263 12 residues pruned to eliminate duplicates Z: 14 12.300 1.833 0.806 0.431 0.923 0.538 CB 1.199 17 residues pruned to eliminate duplicates Z: 11 10.581 1.769 0.091 0.789 1.000 0.600 CB 1.345 Z: 10 5.139 1.827 0.401 0.447 0.778 0.444 CB 0.908 Z: 10 10.753 1.886 0.440 0.778 0.889 0.556 CB 1.162 Z: 8 6.600 1.874 0.953 0.818 1.000 0.714 CB 0.517 Z: 19 16.838 1.779 0.518 0.532 1.000 0.722 CB 1.424 Z: 11 16.673 1.950 0.261 0.905 1.000 0.900 CB 1.526 11 residues pruned to eliminate duplicates Z: 10 6.863 1.741 0.542 0.749 0.778 0.667 CB 0.877 10 residues pruned to eliminate duplicates Z: 11 16.520 1.856 0.663 0.840 1.000 0.800 CB 1.264 Z: 9 10.515 1.955 0.169 0.797 1.000 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 14 29.486 2.129 0.865 0.893 0.923 0.846 CB 1.601 14 residues pruned to eliminate duplicates Z: 11 10.894 1.619 0.820 0.789 1.000 0.500 CB 0.907 Z: 16 7.920 1.684 0.368 0.550 0.867 0.600 CB 0.975 16 residues pruned to eliminate duplicates Z: 8 2.771 1.905 -0.027 0.844 1.000 1.000 CB 0.420 Z: 12 14.615 2.040 0.621 0.543 0.818 0.636 CB 1.561 12 residues pruned to eliminate duplicates Z: 12 11.428 1.871 0.786 0.876 0.909 0.727 CB 0.824 11 residues pruned to eliminate duplicates Z: 14 19.202 1.820 0.470 0.910 0.923 0.923 CB 1.530 11 residues pruned to eliminate duplicates Z: 6 10.181 1.721 0.589 0.804 1.000 0.800 CB 1.277 Z: 7 4.821 1.637 0.381 0.602 0.833 0.667 CB 0.948 Z: 11 20.226 2.018 0.624 0.904 1.000 0.800 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 12.307 1.786 0.281 0.686 0.917 0.667 CB 1.429 11 residues pruned to eliminate duplicates Z: 39 20.293 1.935 0.342 0.530 0.868 0.711 CB 1.418 36 residues pruned to eliminate duplicates Z: 7 4.898 1.766 0.354 0.460 0.667 0.333 CB 1.307 Z: 11 15.582 2.043 0.428 0.907 1.000 0.900 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 2.659 1.984 0.541 0.884 1.000 1.000 CB 0.281 Z: 14 15.243 1.740 0.501 0.741 0.923 0.462 CB 1.412 14 residues pruned to eliminate duplicates Z: 8 12.712 2.136 0.465 0.673 1.000 1.000 CB 1.309 9 residues pruned to eliminate duplicates Z: 16 11.163 1.686 0.210 0.810 1.000 0.600 CB 1.079 16 residues pruned to eliminate duplicates Z: 10 6.202 1.557 0.475 0.764 0.889 0.444 CB 0.801 10 residues pruned to eliminate duplicates Z: 8 8.067 1.649 0.802 0.843 0.857 0.857 CB 0.891 8 residues pruned to eliminate duplicates Z: 12 8.798 1.938 0.149 0.798 0.909 0.545 CB 1.009 12 residues pruned to eliminate duplicates Z: 23 21.383 1.851 0.462 0.702 0.955 0.773 CB 1.468 22 residues pruned to eliminate duplicates Z: 16 28.144 2.080 0.860 0.831 0.867 0.733 CB 1.629 16 residues pruned to eliminate duplicates Z: 9 19.617 1.829 0.964 0.873 1.000 0.750 CB 1.407 9 residues pruned to eliminate duplicates Z: 10 10.226 1.990 0.225 0.423 1.000 0.556 CB 1.516 10 residues pruned to eliminate duplicates Z: 16 21.851 2.004 0.682 0.902 0.933 0.733 CB 1.279 19 residues pruned to eliminate duplicates Z: 11 5.487 1.678 0.995 0.883 0.900 0.700 CB 0.416 11 residues pruned to eliminate duplicates Z: 10 17.612 2.169 0.341 0.903 1.000 1.000 CB 1.438 10 residues pruned to eliminate duplicates Z: 6 3.397 1.843 0.339 0.482 0.600 0.600 CB 1.045 Z: 6 4.759 1.775 0.509 0.474 0.600 0.600 CB 1.359 7 residues pruned to eliminate duplicates Z: 21 12.780 1.878 0.316 0.604 0.900 0.450 CB 1.164 21 residues pruned to eliminate duplicates Z: 12 12.048 1.800 0.438 0.749 0.909 0.727 CB 1.236 10 residues pruned to eliminate duplicates Z: 12 10.683 1.665 0.587 0.811 0.727 0.545 CB 1.279 13 residues pruned to eliminate duplicates Z: 11 17.113 1.982 0.531 0.875 1.000 0.900 CB 1.297 11 residues pruned to eliminate duplicates Z: 13 13.999 1.977 0.245 0.657 0.917 0.500 CB 1.548 13 residues pruned to eliminate duplicates Z: 11 8.398 1.974 0.346 0.895 0.900 0.900 CB 0.796 11 residues pruned to eliminate duplicates Z: 11 14.279 1.875 0.657 0.747 0.900 0.900 CB 1.295 Z: 8 15.841 1.914 0.460 0.895 1.000 0.857 CB 1.536 Z: 14 18.071 1.747 0.586 0.840 0.923 0.846 CB 1.463 13 residues pruned to eliminate duplicates Z: 25 20.740 1.771 0.560 0.696 0.958 0.708 CB 1.337 24 residues pruned to eliminate duplicates Z: 13 4.847 1.779 0.188 0.248 0.667 0.500 CB 1.328 Z: 12 8.995 1.770 0.457 0.402 0.818 0.455 CB 1.426 Z: 16 24.512 2.121 0.514 0.863 1.000 0.933 CB 1.445 16 residues pruned to eliminate duplicates Z: 16 12.701 1.801 0.796 0.907 1.000 0.933 CB 0.721 10 residues pruned to eliminate duplicates Z: 15 25.578 2.182 0.616 0.867 0.929 0.786 CB 1.527 15 residues pruned to eliminate duplicates Z: 10 5.015 1.709 0.580 0.270 0.778 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 7.805 1.664 0.622 0.625 1.000 0.600 CB 1.150 Z: 14 15.163 1.884 0.420 0.771 0.846 0.538 CB 1.462 12 residues pruned to eliminate duplicates Z: 12 15.618 1.933 0.344 0.900 1.000 0.727 CB 1.294 11 residues pruned to eliminate duplicates Z: 9 5.007 1.562 0.235 0.356 0.875 0.625 CB 1.225 Z: 6 6.182 1.821 0.429 0.843 1.000 0.800 CB 0.791 Z: 10 13.272 1.890 0.703 0.598 0.889 0.667 CB 1.408 10 residues pruned to eliminate duplicates Z: 19 17.233 2.017 0.527 0.587 0.833 0.667 CB 1.455 19 residues pruned to eliminate duplicates Z: 8 13.507 1.925 0.409 0.858 1.000 0.857 CB 1.386 8 residues pruned to eliminate duplicates Z: 6 7.975 1.790 0.324 0.766 1.000 0.600 CA 1.189 6 residues pruned to eliminate duplicates Z: 17 8.900 1.719 0.330 0.497 0.812 0.438 CB 1.201 6 residues pruned to eliminate duplicates Z: 11 11.737 1.809 0.484 0.687 0.900 0.800 CB 1.295 11 residues pruned to eliminate duplicates Z: 8 10.920 1.747 0.658 0.544 1.000 0.571 CB 1.366 7 residues pruned to eliminate duplicates Z: 7 9.531 1.787 0.575 0.587 0.833 0.833 CB 1.526 6 residues pruned to eliminate duplicates Z: 14 13.915 2.101 -0.021 0.914 0.923 0.923 CB 1.437 14 residues pruned to eliminate duplicates Z: 10 8.785 1.855 0.128 0.688 1.000 0.444 CB 1.178 10 residues pruned to eliminate duplicates Z: 9 8.454 1.650 0.227 0.567 1.000 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 11 6.729 1.749 0.507 0.867 0.900 0.700 CB 0.656 11 residues pruned to eliminate duplicates Z: 15 19.939 1.847 0.523 0.891 1.000 0.786 CB 1.361 16 residues pruned to eliminate duplicates Z: 7 3.951 1.558 0.519 0.578 0.833 0.500 CB 0.759 7 residues pruned to eliminate duplicates Z: 8 3.253 1.651 0.422 0.572 0.714 0.429 CB 0.684 Z: 8 10.719 1.861 0.365 0.871 1.000 0.857 CB 1.164 7 residues pruned to eliminate duplicates Z: 10 5.229 1.812 0.299 0.810 1.000 0.556 CB 0.565 10 residues pruned to eliminate duplicates Z: 6 9.400 1.972 0.933 0.352 0.800 0.600 N 1.618 6 residues pruned to eliminate duplicates Z: 14 19.336 1.791 0.811 0.918 0.923 0.615 N 1.263 14 residues pruned to eliminate duplicates Z: 15 19.772 1.842 0.502 0.922 1.000 0.857 CB 1.343 15 residues pruned to eliminate duplicates Z: 13 10.390 1.830 0.439 0.573 0.917 0.750 CB 1.158 13 residues pruned to eliminate duplicates Z: 9 4.559 1.865 0.772 0.765 0.875 0.375 CB 0.441 8 residues pruned to eliminate duplicates Z: 26 17.882 1.999 0.524 0.432 0.880 0.600 CB 1.432 26 residues pruned to eliminate duplicates Z: 8 9.165 1.754 0.693 0.762 0.714 0.714 N 1.294 8 residues pruned to eliminate duplicates Z: 12 4.816 1.722 0.301 0.257 0.727 0.273 CB 1.177 Z: 8 5.686 1.666 0.703 0.497 0.714 0.714 CB 1.064 Z: 8 3.042 1.532 -0.013 0.633 0.857 0.714 CB 0.783 Z: 11 9.204 1.994 0.521 0.573 0.700 0.400 CB 1.278 11 residues pruned to eliminate duplicates Z: 9 3.784 1.795 0.474 0.470 0.875 0.625 CB 0.596 9 residues pruned to eliminate duplicates Z: 7 8.501 1.751 0.177 0.753 1.000 0.833 CB 1.343 7 residues pruned to eliminate duplicates Z: 7 4.274 1.679 0.520 0.506 0.667 0.500 CB 1.019 Z: 8 3.287 1.477 0.334 0.288 0.857 0.429 O 0.934 Z: 28 16.137 1.907 0.374 0.444 0.926 0.593 CB 1.357 28 residues pruned to eliminate duplicates Z: 12 5.100 1.781 0.463 0.781 0.727 0.364 CB 0.633 12 residues pruned to eliminate duplicates Z: 12 18.252 1.945 0.581 0.885 1.000 1.000 CB 1.292 11 residues pruned to eliminate duplicates Z: 8 9.467 2.177 0.019 0.739 0.857 0.857 CB 1.518 8 residues pruned to eliminate duplicates Z: 17 21.290 1.779 0.599 0.858 1.000 0.812 CB 1.378 17 residues pruned to eliminate duplicates Z: 9 6.449 1.827 0.257 0.835 1.000 0.875 CB 0.744 Z: 6 3.462 1.525 0.636 0.676 1.000 0.600 CB 0.528 Z: 9 13.270 1.686 0.918 0.770 0.875 0.875 CB 1.306 Z: 9 9.283 1.662 0.443 0.845 0.875 0.875 CB 1.163 9 residues pruned to eliminate duplicates Z: 6 3.439 1.652 0.610 0.733 0.800 0.600 CB 0.587 Z: 12 19.763 1.926 0.598 0.867 1.000 1.000 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 2.550 1.772 0.463 0.485 0.800 0.600 CB 0.558 Z: 15 15.265 1.964 0.223 0.860 1.000 0.857 CB 1.249 15 residues pruned to eliminate duplicates Z: 6 3.314 1.507 0.072 0.679 1.000 0.400 N 0.778 6 residues pruned to eliminate duplicates Z: 8 6.873 1.814 0.149 0.439 1.000 0.714 CA 1.327 10 residues pruned to eliminate duplicates Z: 13 18.003 1.919 0.474 0.857 1.000 0.667 CB 1.355 14 residues pruned to eliminate duplicates Z: 11 21.447 1.858 0.992 0.846 1.000 0.600 CB 1.362 12 residues pruned to eliminate duplicates Z: 9 6.532 1.687 0.618 0.562 0.625 0.500 N 1.275 9 residues pruned to eliminate duplicates Z: 13 8.513 1.689 0.396 0.897 0.917 0.833 CB 0.814 13 residues pruned to eliminate duplicates Z: 7 4.010 1.461 0.304 0.356 0.833 0.833 CB 1.204 Z: 14 6.922 1.696 0.258 0.295 0.846 0.308 CB 1.338 11 residues pruned to eliminate duplicates Z: 8 11.125 1.951 0.339 0.712 0.857 0.714 CB 1.549 8 residues pruned to eliminate duplicates Z: 19 14.715 1.919 0.141 0.857 0.889 0.889 CB 1.313 17 residues pruned to eliminate duplicates Z: 8 10.627 1.889 0.317 0.668 1.000 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 8 3.963 1.717 0.355 0.399 0.714 0.429 CB 1.002 Z: 7 7.091 1.904 0.226 0.697 1.000 0.667 CB 1.036 Z: 17 10.202 1.781 0.445 0.826 0.938 0.688 CB 0.797 16 residues pruned to eliminate duplicates Z: 19 6.814 1.732 0.599 0.506 0.889 0.556 CB 0.648 19 residues pruned to eliminate duplicates Z: 14 15.677 1.811 0.437 0.839 1.000 0.692 CB 1.248 12 residues pruned to eliminate duplicates Z: 20 18.596 1.899 0.562 0.875 0.895 0.789 CB 1.169 20 residues pruned to eliminate duplicates Z: 14 15.877 1.688 0.735 0.878 0.923 0.769 CB 1.182 14 residues pruned to eliminate duplicates Z: 15 19.456 2.043 0.539 0.589 0.929 0.714 CB 1.636 15 residues pruned to eliminate duplicates Z: 11 7.125 1.618 0.480 0.747 0.800 0.600 CB 0.943 11 residues pruned to eliminate duplicates Z: 15 14.731 1.798 0.413 0.819 1.000 0.643 CB 1.175 15 residues pruned to eliminate duplicates Z: 13 8.750 1.556 0.430 0.502 0.917 0.500 N 1.236 12 residues pruned to eliminate duplicates Z: 10 2.423 1.369 0.967 0.289 0.667 0.333 CB 0.570 Z: 18 18.133 1.918 0.543 0.730 0.941 0.824 CB 1.284 18 residues pruned to eliminate duplicates Z: 8 8.465 1.760 0.232 0.571 1.000 0.571 N 1.378 6 1.971 1.750 -0.023 0.248 0.600 0.200 N 1.149 ? Z: 13 11.827 1.900 0.328 0.778 0.833 0.667 CB 1.271 13 residues pruned to eliminate duplicates Z: 7 3.008 1.311 0.674 0.391 1.000 0.500 CB 0.628 Z: 17 18.490 1.919 0.678 0.491 0.938 0.688 CB 1.545 17 residues pruned to eliminate duplicates Z: 7 4.350 1.387 0.469 0.687 0.833 0.500 CB 0.882 7 residues pruned to eliminate duplicates Z: 8 9.248 1.822 0.404 0.637 1.000 0.571 N 1.202 8 residues pruned to eliminate duplicates Z: 6 3.244 1.666 0.068 0.445 1.000 0.800 CB 0.863 6 residues pruned to eliminate duplicates Z: 10 7.644 1.625 0.502 0.770 1.000 0.667 CB 0.822 10 residues pruned to eliminate duplicates Z: 15 19.403 1.816 0.621 0.845 0.929 0.857 CB 1.410 15 residues pruned to eliminate duplicates Z: 13 3.846 1.454 0.465 0.257 0.750 0.333 CB 0.918 13 residues pruned to eliminate duplicates Z: 8 6.632 1.828 0.689 0.560 0.857 0.571 CB 0.894 Z: 31 16.874 1.809 0.679 0.537 0.833 0.533 CB 1.174 31 residues pruned to eliminate duplicates Z: 10 9.909 1.894 0.268 0.633 1.000 0.778 CB 1.213 11 residues pruned to eliminate duplicates Z: 9 11.277 1.827 0.208 0.780 1.000 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 21 16.660 2.017 0.268 0.677 0.900 0.700 CB 1.374 21 residues pruned to eliminate duplicates Z: 26 15.266 1.955 0.381 0.400 0.920 0.600 CB 1.366 38 residues pruned to eliminate duplicates Z: 7 10.547 1.954 0.469 0.462 1.000 0.667 CB 1.560 7 residues pruned to eliminate duplicates Z: 12 9.313 1.652 0.681 0.864 1.000 0.818 CB 0.741 12 residues pruned to eliminate duplicates 6 1.432 1.359 0.356 0.167 0.600 0.200 N 0.868 ? Z: 6 3.765 1.846 -0.196 0.804 1.000 1.000 CB 0.870 Z: 12 10.463 1.816 0.514 0.658 0.909 0.727 CB 1.090 12 residues pruned to eliminate duplicates Z: 9 5.548 1.657 0.222 0.308 1.000 0.500 N 1.200 6 residues pruned to eliminate duplicates Z: 16 10.880 1.791 0.453 0.518 0.800 0.533 N 1.325 16 residues pruned to eliminate duplicates Z: 6 2.239 1.192 0.608 0.296 0.600 0.400 N 1.094 Z: 15 12.249 1.908 0.028 0.911 1.000 0.929 CB 1.183 15 residues pruned to eliminate duplicates Z: 10 5.992 1.607 0.530 0.706 0.778 0.444 CB 0.866 10 residues pruned to eliminate duplicates Z: 6 3.099 1.446 0.715 0.100 0.800 0.400 CA 1.165 Z: 9 3.953 1.588 0.235 0.810 0.875 0.750 CB 0.621 Z: 10 8.886 1.639 0.349 0.699 0.889 0.667 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 2.926 1.570 0.509 0.353 0.600 0.400 N 1.079 Z: 12 6.100 1.679 0.408 0.513 0.727 0.545 CB 1.056 12 residues pruned to eliminate duplicates Z: 19 7.070 1.612 0.827 0.366 0.778 0.278 CB 0.840 19 residues pruned to eliminate duplicates Z: 11 5.625 1.544 0.499 0.410 0.800 0.500 N 1.055 Z: 8 6.929 1.356 0.689 0.668 1.000 0.429 CA 0.979 8 residues pruned to eliminate duplicates Z: 7 5.087 1.848 0.585 0.828 0.833 0.500 CB 0.641 7 residues pruned to eliminate duplicates Z: 6 6.194 1.703 0.337 0.746 1.000 0.800 CB 0.976 Z: 8 4.046 1.539 0.145 0.540 0.857 0.429 CB 0.973 Z: 10 5.876 1.648 0.461 0.590 0.667 0.556 CB 1.120 10 residues pruned to eliminate duplicates Z: 12 4.407 1.482 0.455 0.342 0.818 0.364 CB 0.894 5 residues pruned to eliminate duplicates Z: 7 3.987 1.546 0.776 0.286 0.667 0.667 O 1.131 7 residues pruned to eliminate duplicates Z: 23 11.582 1.734 0.330 0.437 0.818 0.500 CB 1.396 32 residues pruned to eliminate duplicates Z: 11 15.701 1.723 0.818 0.796 0.900 0.500 CB 1.359 22 residues pruned to eliminate duplicates Z: 6 10.463 1.744 0.715 0.746 1.000 0.800 CB 1.255 Z: 10 10.155 1.895 0.225 0.856 0.889 0.778 CB 1.210 10 residues pruned to eliminate duplicates Z: 7 6.035 1.834 0.524 0.788 0.833 0.667 CB 0.822 6 residues pruned to eliminate duplicates Z: 13 10.166 1.671 0.539 0.592 0.833 0.333 CB 1.254 13 residues pruned to eliminate duplicates Z: 7 3.631 1.320 0.732 0.377 0.667 0.333 CB 1.109 Z: 8 2.722 1.241 0.238 0.482 0.857 0.714 N 0.795 Z: 11 5.397 1.751 0.461 0.177 0.800 0.400 CB 1.231 11 residues pruned to eliminate duplicates Z: 15 6.077 1.711 0.452 0.307 0.714 0.429 CB 1.134 15 residues pruned to eliminate duplicates Z: 12 12.760 1.768 0.538 0.801 1.000 0.727 CB 1.087 12 residues pruned to eliminate duplicates Z: 11 4.144 1.583 -0.038 0.467 0.800 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 6.579 1.754 0.239 0.483 0.875 0.500 CB 1.244 8 residues pruned to eliminate duplicates Z: 15 10.451 1.834 0.389 0.514 0.857 0.571 CB 1.262 15 residues pruned to eliminate duplicates 7 1.297 1.393 0.352 0.226 0.667 0.167 CB 0.581 ? Z: 6 3.128 1.894 -0.022 0.788 1.000 0.800 CB 0.586 6 residues pruned to eliminate duplicates Z: 6 3.281 1.349 0.361 0.435 0.800 0.600 N 1.069 Z: 18 7.840 1.558 0.510 0.424 0.765 0.471 CB 1.143 18 residues pruned to eliminate duplicates 6 1.423 1.243 0.285 0.417 1.000 0.800 CB 0.434 ? Z: 7 2.088 1.457 0.161 0.202 0.667 0.333 CB 1.076 Z: 9 3.273 1.452 0.588 0.302 0.625 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 13 3.937 1.599 0.455 0.297 0.583 0.333 CB 1.051 13 residues pruned to eliminate duplicates Z: 15 11.326 1.887 0.534 0.482 0.786 0.714 CB 1.355 15 residues pruned to eliminate duplicates Z: 8 5.302 1.656 0.218 0.451 0.857 0.857 N 1.220 5 residues pruned to eliminate duplicates Z: 12 5.802 1.550 0.420 0.520 0.727 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 9 4.973 1.256 0.564 0.552 0.875 0.375 C 0.972 Z: 22 22.336 1.828 0.549 0.734 1.000 0.762 CB 1.395 22 residues pruned to eliminate duplicates Z: 8 3.888 1.392 0.597 0.323 0.714 0.571 CB 1.125 Z: 7 4.367 1.684 0.186 0.568 1.000 0.667 CB 0.835 7 residues pruned to eliminate duplicates Z: 14 7.959 1.758 0.561 0.346 0.769 0.308 CB 1.237 16 residues pruned to eliminate duplicates Z: 7 3.995 1.867 0.405 0.211 0.667 0.333 N 1.312 7 residues pruned to eliminate duplicates Z: 7 4.796 1.608 0.303 0.509 0.833 0.667 N 1.111 Z: 8 3.363 1.304 0.499 0.398 0.857 0.286 N 0.845 Z: 13 6.101 1.542 0.404 0.479 0.917 0.583 CB 0.907 9 residues pruned to eliminate duplicates Z: 7 5.717 1.643 0.369 0.732 0.833 0.833 CB 1.010 6 residues pruned to eliminate duplicates 6 1.189 1.224 0.066 0.419 0.600 0.400 CB 0.739 ? Z: 6 5.804 1.552 0.310 0.662 1.000 0.800 CB 1.099 Z: 15 23.114 2.094 0.528 0.830 0.929 0.786 CB 1.563 15 residues pruned to eliminate duplicates Z: 7 3.126 1.549 0.335 0.665 1.000 0.833 CB 0.530 Z: 6 3.943 1.592 1.060 0.291 0.600 0.400 CB 1.132 Z: 8 2.658 1.601 0.097 0.522 1.000 0.857 CB 0.560 Z: 8 4.935 1.530 0.444 0.403 0.714 0.571 CB 1.309 Using tripeptides from previous cycle as seeds Z: 20 14.996 1.549 0.913 0.665 0.895 0.474 CB 1.114 13 residues pruned to eliminate duplicates Z: 14 9.535 1.454 0.920 0.689 0.769 0.538 CB 1.035 14 residues pruned to eliminate duplicates Z: 16 7.075 1.446 0.627 0.392 0.800 0.400 N 1.088 12 residues pruned to eliminate duplicates Z: 16 13.171 1.495 0.994 0.579 1.000 0.400 CB 1.058 16 residues pruned to eliminate duplicates Z: 13 8.444 1.566 0.553 0.467 0.917 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 6 3.222 1.604 0.336 0.459 0.800 0.600 CB 0.877 6 residues pruned to eliminate duplicates Z: 9 10.741 1.893 0.499 0.611 0.875 0.750 CB 1.376 9 residues pruned to eliminate duplicates Z: 11 9.192 1.818 0.541 0.629 0.800 0.800 CB 1.149 11 residues pruned to eliminate duplicates Z: 8 11.138 1.923 0.458 0.737 1.000 0.857 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 2.795 1.267 0.329 0.309 0.857 0.286 CA 0.904 7 residues pruned to eliminate duplicates Z: 6 2.317 1.594 0.107 0.214 0.800 0.800 CB 1.028 Z: 6 4.383 1.728 0.582 0.561 0.800 0.400 CB 0.844 Z: 7 4.397 1.671 0.339 0.470 0.833 0.500 CB 0.993 13 residues pruned to eliminate duplicates Z: 6 6.254 1.917 0.253 0.448 1.000 0.800 CB 1.228 6 residues pruned to eliminate duplicates Z: 20 20.258 1.988 0.488 0.544 1.000 0.579 CB 1.505 20 residues pruned to eliminate duplicates Z: 20 18.239 1.987 0.487 0.580 0.895 0.737 CB 1.465 19 residues pruned to eliminate duplicates Z: 7 6.683 1.670 0.951 0.302 1.000 0.333 CA 1.044 Z: 9 9.354 1.918 0.168 0.721 0.875 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 12 13.915 1.752 0.425 0.661 1.000 0.273 CB 1.447 12 residues pruned to eliminate duplicates Z: 9 9.359 1.959 0.157 0.681 0.875 0.250 CB 1.412 9 residues pruned to eliminate duplicates Z: 14 9.219 1.729 0.213 0.685 0.846 0.538 CB 1.216 14 residues pruned to eliminate duplicates Z: 14 9.876 1.739 0.407 0.668 0.769 0.385 CB 1.246 14 residues pruned to eliminate duplicates Z: 19 9.928 1.667 0.312 0.417 0.889 0.389 CB 1.313 19 residues pruned to eliminate duplicates Z: 11 9.153 1.937 0.038 0.755 0.900 0.500 CB 1.274 11 residues pruned to eliminate duplicates Z: 16 12.033 1.740 0.433 0.685 0.933 0.533 CB 1.127 16 residues pruned to eliminate duplicates Z: 14 15.360 1.841 0.397 0.780 1.000 0.615 CB 1.294 14 residues pruned to eliminate duplicates Z: 20 13.927 1.749 0.473 0.637 0.895 0.526 CB 1.219 20 residues pruned to eliminate duplicates Z: 16 12.163 1.728 0.408 0.686 1.000 0.533 CB 1.088 16 residues pruned to eliminate duplicates Z: 16 14.758 1.863 0.648 0.513 0.867 0.533 CB 1.414 16 residues pruned to eliminate duplicates Z: 18 17.916 1.850 0.547 0.565 0.941 0.471 N 1.515 18 residues pruned to eliminate duplicates Z: 11 13.825 1.629 0.837 0.872 0.900 0.800 CB 1.183 11 residues pruned to eliminate duplicates Z: 19 12.943 1.789 0.600 0.441 0.833 0.556 N 1.360 19 residues pruned to eliminate duplicates Z: 16 13.628 1.823 0.536 0.533 0.867 0.467 N 1.404 16 residues pruned to eliminate duplicates Z: 11 7.012 1.926 0.116 0.302 0.900 0.400 N 1.430 11 residues pruned to eliminate duplicates Z: 11 9.107 1.900 0.530 0.376 0.900 0.500 N 1.257 9 residues pruned to eliminate duplicates Z: 6 5.841 1.725 0.284 0.468 1.000 0.800 CB 1.218 7 residues pruned to eliminate duplicates Z: 12 8.382 1.716 0.351 0.631 0.818 0.545 N 1.177 17 residues pruned to eliminate duplicates Z: 7 4.508 1.653 0.434 0.365 0.667 0.167 CB 1.346 7 residues pruned to eliminate duplicates Z: 17 12.655 1.878 0.693 0.497 0.750 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 18 12.660 1.883 0.394 0.588 0.824 0.471 CB 1.306 18 residues pruned to eliminate duplicates Z: 14 7.154 1.784 0.442 0.439 0.692 0.231 N 1.186 14 residues pruned to eliminate duplicates Z: 11 11.666 1.906 0.301 0.617 0.900 0.500 N 1.479 10 residues pruned to eliminate duplicates Z: 12 13.954 1.913 0.343 0.843 1.000 0.727 CB 1.219 12 residues pruned to eliminate duplicates Z: 8 8.249 1.953 0.318 0.620 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 10 12.742 1.981 0.562 0.493 0.889 0.778 CB 1.554 11 residues pruned to eliminate duplicates Z: 15 17.708 1.886 0.591 0.804 1.000 0.643 CB 1.209 12 residues pruned to eliminate duplicates Z: 13 18.271 1.814 0.741 0.833 1.000 0.833 CB 1.252 13 residues pruned to eliminate duplicates Z: 11 14.244 1.919 0.648 0.657 0.900 0.700 CB 1.369 11 residues pruned to eliminate duplicates Z: 14 14.055 1.780 0.496 0.720 1.000 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 12 19.441 1.913 0.653 0.858 1.000 0.727 CB 1.365 12 residues pruned to eliminate duplicates Z: 13 16.504 1.913 0.659 0.847 0.917 0.667 CB 1.216 13 residues pruned to eliminate duplicates Z: 6 3.610 1.441 0.584 0.532 0.800 0.600 N 0.857 6 residues pruned to eliminate duplicates Z: 6 2.559 1.858 0.594 0.121 0.800 0.000 CB 0.777 Z: 12 14.434 1.967 0.388 0.921 1.000 0.909 CB 1.122 12 residues pruned to eliminate duplicates Z: 11 13.958 2.056 0.174 0.799 1.000 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 17.613 2.183 0.458 0.890 1.000 1.000 CB 1.328 10 residues pruned to eliminate duplicates Z: 13 14.225 1.985 0.385 0.719 0.917 0.750 CB 1.337 13 residues pruned to eliminate duplicates Z: 10 18.778 2.189 0.479 0.878 1.000 0.889 CB 1.403 10 residues pruned to eliminate duplicates Z: 22 9.948 1.814 0.497 0.425 0.857 0.476 CB 1.008 19 residues pruned to eliminate duplicates Z: 10 20.866 2.147 0.739 0.869 1.000 0.778 CB 1.361 10 residues pruned to eliminate duplicates Z: 12 16.367 2.060 0.533 0.779 0.818 0.636 CB 1.493 12 residues pruned to eliminate duplicates Z: 13 15.164 1.873 0.720 0.697 1.000 0.833 CB 1.136 13 residues pruned to eliminate duplicates Z: 12 15.880 1.969 0.684 0.796 0.909 0.727 CB 1.226 22 residues pruned to eliminate duplicates Z: 17 24.031 2.005 0.588 0.806 1.000 0.562 CB 1.445 17 residues pruned to eliminate duplicates Z: 16 28.733 2.226 0.714 0.793 0.933 0.800 CB 1.611 16 residues pruned to eliminate duplicates Z: 15 29.086 2.243 0.709 0.851 0.929 0.857 CB 1.617 15 residues pruned to eliminate duplicates Z: 17 21.445 2.069 0.621 0.689 0.938 0.688 CB 1.434 17 residues pruned to eliminate duplicates Z: 19 22.544 2.001 0.663 0.702 0.889 0.667 CB 1.495 20 residues pruned to eliminate duplicates Z: 14 35.472 2.228 0.787 0.916 1.000 0.923 CB 1.746 14 residues pruned to eliminate duplicates Z: 17 28.207 2.059 0.760 0.850 1.000 0.688 CB 1.441 17 residues pruned to eliminate duplicates Z: 16 28.357 2.119 0.817 0.880 0.867 0.733 CB 1.589 16 residues pruned to eliminate duplicates Z: 15 23.480 2.213 0.682 0.787 0.857 0.786 CB 1.529 15 residues pruned to eliminate duplicates Z: 19 21.705 2.070 0.499 0.727 0.944 0.611 CB 1.423 18 residues pruned to eliminate duplicates Z: 16 32.663 2.143 0.834 0.902 0.933 0.800 CB 1.640 16 residues pruned to eliminate duplicates Z: 14 27.283 2.243 0.662 0.856 0.923 0.923 CB 1.621 14 residues pruned to eliminate duplicates Z: 15 29.379 2.104 0.743 0.843 1.000 0.786 CB 1.595 15 residues pruned to eliminate duplicates Z: 24 11.036 1.727 0.331 0.413 0.913 0.565 CB 1.201 31 residues pruned to eliminate duplicates Z: 24 20.403 1.944 0.587 0.658 1.000 0.609 CB 1.191 24 residues pruned to eliminate duplicates Z: 7 5.257 1.595 0.941 0.385 1.000 0.667 CB 0.784 Z: 23 22.529 1.907 0.400 0.792 0.955 0.818 CB 1.458 23 residues pruned to eliminate duplicates Z: 17 9.610 1.953 0.352 0.422 0.750 0.312 CB 1.315 31 residues pruned to eliminate duplicates Z: 14 13.648 2.036 0.122 0.759 1.000 0.615 CB 1.316 14 residues pruned to eliminate duplicates Z: 19 14.791 2.067 0.140 0.718 0.889 0.722 CB 1.367 19 residues pruned to eliminate duplicates Z: 20 13.453 1.998 0.556 0.586 0.789 0.684 CB 1.158 20 residues pruned to eliminate duplicates Z: 23 17.636 2.041 0.318 0.624 0.909 0.682 CB 1.369 23 residues pruned to eliminate duplicates Z: 37 15.523 1.895 0.342 0.504 0.806 0.556 CB 1.257 37 residues pruned to eliminate duplicates Z: 39 15.821 1.883 0.362 0.461 0.842 0.579 CB 1.236 39 residues pruned to eliminate duplicates Z: 36 19.577 1.922 0.541 0.513 0.857 0.629 CB 1.287 43 residues pruned to eliminate duplicates Z: 22 19.819 2.037 0.389 0.700 0.905 0.714 CB 1.408 22 residues pruned to eliminate duplicates Z: 19 18.737 2.098 0.155 0.809 0.944 0.833 CB 1.475 19 residues pruned to eliminate duplicates Z: 23 20.977 2.054 0.383 0.671 0.955 0.727 CB 1.410 23 residues pruned to eliminate duplicates Z: 22 24.241 2.041 0.480 0.715 1.000 0.762 CB 1.442 22 residues pruned to eliminate duplicates Z: 20 21.174 2.098 0.274 0.789 0.947 0.842 CB 1.488 20 residues pruned to eliminate duplicates Z: 35 24.191 1.952 0.625 0.600 0.912 0.647 CB 1.304 35 residues pruned to eliminate duplicates Z: 26 19.636 1.933 0.364 0.732 0.920 0.640 CB 1.313 26 residues pruned to eliminate duplicates Z: 24 24.506 2.019 0.444 0.800 1.000 0.826 CB 1.348 30 residues pruned to eliminate duplicates Z: 20 21.173 1.935 0.593 0.888 0.895 0.789 CB 1.268 20 residues pruned to eliminate duplicates Z: 19 21.007 1.993 0.514 0.849 1.000 0.833 CB 1.216 19 residues pruned to eliminate duplicates Z: 21 19.152 2.023 0.596 0.611 0.950 0.550 CB 1.257 21 residues pruned to eliminate duplicates Z: 6 2.459 1.675 0.161 0.257 0.800 0.200 N 0.933 6 residues pruned to eliminate duplicates Z: 21 9.564 1.719 0.247 0.394 0.900 0.450 CB 1.240 15 residues pruned to eliminate duplicates Z: 6 2.015 1.284 0.114 0.319 1.000 0.600 N 0.770 6 residues pruned to eliminate duplicates Z: 16 10.386 1.765 0.286 0.517 0.867 0.533 CB 1.341 14 residues pruned to eliminate duplicates Z: 10 14.615 1.961 0.304 0.775 1.000 0.778 CB 1.494 10 residues pruned to eliminate duplicates Z: 19 16.696 1.769 0.560 0.557 1.000 0.778 CB 1.349 18 residues pruned to eliminate duplicates Z: 12 13.963 1.714 0.488 0.857 1.000 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 16 19.861 1.857 0.543 0.694 1.000 0.733 CB 1.500 16 residues pruned to eliminate duplicates Z: 15 12.682 1.935 0.377 0.591 0.786 0.500 CB 1.483 15 residues pruned to eliminate duplicates Z: 16 11.791 1.784 0.474 0.600 0.867 0.533 CB 1.214 16 residues pruned to eliminate duplicates Z: 6 11.437 2.077 0.529 0.819 1.000 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 21 11.318 1.669 0.620 0.496 0.750 0.450 N 1.253 27 residues pruned to eliminate duplicates Z: 8 12.615 1.839 0.705 0.734 0.857 0.857 CB 1.438 8 residues pruned to eliminate duplicates Z: 13 14.285 1.858 0.643 0.615 0.917 0.500 CB 1.321 18 residues pruned to eliminate duplicates Z: 10 14.473 1.913 0.572 0.757 0.889 0.667 CB 1.435 10 residues pruned to eliminate duplicates Z: 12 12.799 1.905 0.337 0.751 0.909 0.636 CB 1.332 12 residues pruned to eliminate duplicates Z: 21 10.811 1.691 0.517 0.458 0.800 0.300 CB 1.229 15 residues pruned to eliminate duplicates Z: 12 18.987 1.981 0.572 0.914 1.000 0.818 CB 1.300 12 residues pruned to eliminate duplicates Z: 10 22.801 2.061 0.644 0.897 1.000 0.778 CB 1.605 17 residues pruned to eliminate duplicates Z: 11 19.602 1.993 0.833 0.801 0.900 0.600 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 23.176 2.132 0.650 0.904 1.000 1.000 CB 1.565 10 residues pruned to eliminate duplicates Z: 11 19.504 2.055 0.641 0.855 0.900 0.800 CB 1.499 11 residues pruned to eliminate duplicates Z: 11 18.960 2.057 0.612 0.839 0.900 0.800 CB 1.499 11 residues pruned to eliminate duplicates Z: 15 13.016 1.824 0.464 0.718 0.857 0.786 CB 1.248 15 residues pruned to eliminate duplicates Z: 15 11.711 1.904 0.575 0.661 0.786 0.571 CB 1.144 16 residues pruned to eliminate duplicates Z: 12 11.555 1.931 0.603 0.648 0.818 0.636 CB 1.199 12 residues pruned to eliminate duplicates Z: 15 9.616 1.925 0.578 0.636 0.857 0.714 CB 0.869 15 residues pruned to eliminate duplicates Z: 10 8.909 1.851 0.549 0.802 0.889 0.778 CB 0.895 10 residues pruned to eliminate duplicates Z: 10 5.840 1.948 0.140 0.859 0.889 0.778 CB 0.726 10 residues pruned to eliminate duplicates Z: 14 7.830 1.880 0.225 0.633 0.846 0.385 CB 0.984 14 residues pruned to eliminate duplicates Z: 14 7.525 1.945 0.436 0.661 0.769 0.615 CB 0.836 14 residues pruned to eliminate duplicates Z: 8 9.184 2.034 0.399 0.866 1.000 1.000 CB 0.893 8 residues pruned to eliminate duplicates Z: 14 9.822 1.892 0.606 0.704 0.846 0.769 CB 0.880 12 residues pruned to eliminate duplicates Z: 14 9.082 1.874 0.813 0.847 0.846 0.692 CB 0.650 14 residues pruned to eliminate duplicates Z: 11 10.811 1.900 0.659 0.754 0.900 0.600 CB 0.961 11 residues pruned to eliminate duplicates Z: 10 14.341 1.997 0.892 0.850 1.000 1.000 CB 0.937 11 residues pruned to eliminate duplicates Z: 10 15.080 2.007 0.988 0.797 1.000 0.444 CB 0.971 10 residues pruned to eliminate duplicates Z: 7 3.784 1.691 0.159 0.448 0.833 0.333 N 0.998 6 residues pruned to eliminate duplicates Z: 7 6.085 1.556 0.179 0.631 1.000 0.500 N 1.197 6 residues pruned to eliminate duplicates Z: 6 5.004 1.759 0.468 0.286 1.000 0.600 CA 1.102 6 residues pruned to eliminate duplicates Z: 10 7.612 1.946 0.457 0.344 0.889 0.444 CB 1.192 10 residues pruned to eliminate duplicates Z: 15 20.594 2.173 0.448 0.522 1.000 0.571 CB 1.712 17 residues pruned to eliminate duplicates Z: 9 8.212 1.491 0.365 0.550 1.000 0.750 CB 1.359 9 residues pruned to eliminate duplicates Z: 17 16.908 2.086 0.444 0.475 0.938 0.750 CB 1.535 17 residues pruned to eliminate duplicates Z: 6 11.651 1.862 0.820 0.555 1.000 0.800 N 1.458 6 residues pruned to eliminate duplicates Z: 27 21.586 1.975 0.524 0.442 1.000 0.577 CB 1.493 27 residues pruned to eliminate duplicates Z: 6 3.764 1.546 0.445 0.342 0.800 0.800 CA 1.118 6 residues pruned to eliminate duplicates Z: 26 15.871 1.974 0.520 0.399 0.840 0.560 CB 1.400 26 residues pruned to eliminate duplicates Z: 13 6.490 1.711 0.262 0.313 0.750 0.500 CB 1.423 13 residues pruned to eliminate duplicates Z: 14 7.289 1.674 0.558 0.317 0.769 0.615 CB 1.232 14 residues pruned to eliminate duplicates Z: 6 4.158 1.738 0.251 0.502 0.800 0.600 CB 1.068 Z: 10 7.356 1.577 1.086 0.701 0.889 0.556 CB 0.698 Z: 14 6.927 1.738 0.610 0.602 0.692 0.308 CB 0.900 24 residues pruned to eliminate duplicates Z: 26 15.874 1.809 0.691 0.538 0.840 0.480 CB 1.191 26 residues pruned to eliminate duplicates Z: 21 16.040 1.755 0.900 0.508 0.950 0.550 CB 1.124 21 residues pruned to eliminate duplicates Z: 17 11.325 1.716 0.616 0.602 0.812 0.625 CB 1.141 17 residues pruned to eliminate duplicates Z: 20 10.123 1.732 0.435 0.542 0.842 0.684 CB 1.065 20 residues pruned to eliminate duplicates Z: 24 11.245 1.730 0.446 0.437 0.826 0.478 CB 1.211 24 residues pruned to eliminate duplicates Z: 20 13.706 1.841 0.398 0.622 0.842 0.474 CB 1.293 20 residues pruned to eliminate duplicates Z: 15 12.233 1.799 0.618 0.613 0.857 0.643 CB 1.177 15 residues pruned to eliminate duplicates Z: 21 10.662 1.815 0.527 0.534 0.700 0.600 CB 1.189 21 residues pruned to eliminate duplicates Z: 7 10.666 1.983 0.875 0.631 0.833 0.833 CB 1.242 7 residues pruned to eliminate duplicates Z: 16 8.776 1.664 0.384 0.563 0.867 0.533 CB 1.068 16 residues pruned to eliminate duplicates Z: 20 10.603 1.732 0.651 0.350 0.789 0.316 CB 1.268 20 residues pruned to eliminate duplicates Z: 24 14.730 1.885 0.274 0.552 0.913 0.435 CB 1.332 24 residues pruned to eliminate duplicates Z: 15 16.291 2.015 0.329 0.737 0.929 0.571 CB 1.415 15 residues pruned to eliminate duplicates Z: 15 18.434 1.914 0.468 0.763 0.929 0.786 CB 1.495 15 residues pruned to eliminate duplicates Z: 7 6.236 1.725 0.601 0.474 0.833 0.500 N 1.135 Z: 13 18.368 1.883 0.686 0.838 0.833 0.583 CB 1.499 20 residues pruned to eliminate duplicates Z: 13 16.318 2.052 0.315 0.823 1.000 0.667 CB 1.320 13 residues pruned to eliminate duplicates Z: 22 14.106 1.870 0.402 0.585 0.810 0.381 CB 1.337 22 residues pruned to eliminate duplicates Z: 20 17.225 1.851 0.453 0.665 1.000 0.632 CB 1.261 20 residues pruned to eliminate duplicates Z: 13 18.056 1.894 0.503 0.779 1.000 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 8 10.606 1.924 0.350 0.637 0.857 0.429 O 1.584 8 residues pruned to eliminate duplicates Z: 11 10.605 1.958 0.267 0.670 0.800 0.500 CB 1.444 11 residues pruned to eliminate duplicates Z: 15 9.792 1.867 0.363 0.504 0.786 0.500 N 1.304 15 residues pruned to eliminate duplicates Z: 10 11.095 1.934 0.453 0.559 0.889 0.444 N 1.397 10 residues pruned to eliminate duplicates Z: 9 10.788 1.963 0.456 0.624 0.875 0.375 CB 1.357 9 residues pruned to eliminate duplicates Z: 10 8.846 1.985 0.319 0.547 0.778 0.556 CB 1.384 10 residues pruned to eliminate duplicates Z: 15 16.313 1.771 0.732 0.618 0.929 0.857 N 1.370 14 residues pruned to eliminate duplicates Z: 16 16.511 1.777 0.593 0.746 0.867 0.600 CB 1.395 16 residues pruned to eliminate duplicates Z: 14 16.428 1.797 0.828 0.701 0.846 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 13 16.075 1.700 0.841 0.717 0.917 0.583 N 1.329 13 residues pruned to eliminate duplicates Z: 14 16.277 1.811 0.659 0.698 0.923 0.692 N 1.359 14 residues pruned to eliminate duplicates Z: 14 17.519 1.773 0.799 0.750 0.923 0.769 N 1.321 15 residues pruned to eliminate duplicates Z: 14 17.779 1.821 0.449 0.859 1.000 0.846 N 1.375 14 residues pruned to eliminate duplicates Z: 24 24.001 1.864 0.586 0.703 0.957 0.565 CB 1.471 23 residues pruned to eliminate duplicates Z: 17 20.120 1.788 0.538 0.884 1.000 0.938 CB 1.321 17 residues pruned to eliminate duplicates Z: 20 14.343 1.828 0.257 0.526 0.895 0.474 CB 1.560 20 residues pruned to eliminate duplicates Z: 27 23.107 1.761 0.544 0.660 1.000 0.731 N 1.436 27 residues pruned to eliminate duplicates Z: 17 21.188 1.779 0.688 0.837 1.000 0.688 CB 1.319 17 residues pruned to eliminate duplicates Z: 29 19.055 1.845 0.477 0.600 0.893 0.500 CB 1.345 29 residues pruned to eliminate duplicates Z: 31 20.054 1.855 0.454 0.592 0.867 0.633 CB 1.434 31 residues pruned to eliminate duplicates Z: 6 7.137 1.722 0.422 0.423 1.000 1.000 CB 1.412 6 residues pruned to eliminate duplicates Z: 24 20.965 1.813 0.534 0.694 0.957 0.826 CB 1.376 24 residues pruned to eliminate duplicates Z: 24 20.451 1.851 0.568 0.660 0.913 0.696 CB 1.387 24 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 10 E: 7 F: 6 G: 9 H: 6 I: 6 J: 9 K: 10 L: 15 M: 15 N: 15 O: 6 P: 12 Q: 16 R: 6 S: 59 T: 11 U: 15 V: 51 W: 26 CC for partial structure against native data = 24.46 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.700, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2528 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 520 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.495 2.072 0.341 0.442 0.800 0.600 CB 1.388 B: 15 9.344 1.885 0.403 0.615 0.857 0.714 CB 0.988 8 residues pruned to eliminate duplicates C: 15 26.763 2.161 0.738 0.893 0.857 0.643 CB 1.596 D: 15 28.066 2.211 0.422 0.913 1.000 0.929 CB 1.689 15 residues pruned to eliminate duplicates E: 16 33.462 2.122 0.851 0.889 0.933 0.867 CB 1.697 15 residues pruned to eliminate duplicates F: 8 5.252 1.491 0.339 0.668 0.857 0.714 CA 0.993 G: 16 27.119 2.144 0.555 0.860 0.933 0.800 CB 1.655 16 residues pruned to eliminate duplicates H: 25 14.519 1.756 0.613 0.402 0.958 0.417 CB 1.210 I: 10 18.135 2.200 0.304 0.878 1.000 0.778 CB 1.529 J: 15 32.882 2.178 0.711 0.901 1.000 0.929 CB 1.683 15 residues pruned to eliminate duplicates K: 15 28.737 2.199 0.458 0.905 1.000 0.929 CB 1.704 15 residues pruned to eliminate duplicates L: 15 34.424 2.225 0.821 0.912 0.929 0.857 CB 1.731 15 residues pruned to eliminate duplicates M: 8 10.293 1.843 0.470 0.670 1.000 0.571 CB 1.227 7 residues pruned to eliminate duplicates N: 11 17.503 1.954 0.477 0.838 1.000 0.800 CB 1.434 11 residues pruned to eliminate duplicates O: 8 11.519 1.914 0.314 0.732 1.000 0.714 N 1.406 P: 12 9.566 1.923 0.204 0.493 0.909 0.727 N 1.380 Q: 15 17.052 2.079 0.214 0.891 1.000 0.857 CB 1.298 R: 12 17.610 2.078 0.617 0.793 0.818 0.727 CB 1.494 12 residues pruned to eliminate duplicates S: 16 28.539 2.117 0.502 0.909 0.933 0.933 CB 1.763 16 residues pruned to eliminate duplicates T: 14 10.903 2.028 0.415 0.395 0.923 0.615 CB 1.277 U: 7 4.347 1.820 0.185 0.372 0.667 0.333 CB 1.416 5 residues pruned to eliminate duplicates V: 14 18.094 2.156 0.436 0.510 1.000 0.615 CB 1.605 19 residues pruned to eliminate duplicates W: 24 18.807 2.007 0.326 0.716 0.870 0.696 CB 1.393 15 residues pruned to eliminate duplicates X: 12 13.017 1.975 0.225 0.851 0.909 0.727 CB 1.320 12 residues pruned to eliminate duplicates Y: 11 9.537 1.775 0.715 0.413 0.800 0.500 CB 1.357 Z: 11 10.695 1.932 0.586 0.481 0.900 0.700 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 12.140 1.901 0.588 0.880 1.000 0.900 CB 0.921 11 residues pruned to eliminate duplicates Z: 18 16.296 2.001 0.083 0.883 1.000 0.824 CB 1.319 18 residues pruned to eliminate duplicates Z: 14 28.545 2.198 0.496 0.888 1.000 0.846 CB 1.734 14 residues pruned to eliminate duplicates Z: 15 19.234 1.782 0.512 0.879 0.929 0.857 CB 1.490 8 residues pruned to eliminate duplicates Z: 16 19.356 2.003 0.347 0.892 1.000 0.933 CB 1.332 16 residues pruned to eliminate duplicates Z: 14 7.707 1.770 0.302 0.493 0.769 0.615 CB 1.215 Z: 15 22.606 2.058 0.557 0.876 1.000 0.786 CB 1.370 15 residues pruned to eliminate duplicates Z: 6 2.652 1.752 0.619 0.285 0.400 0.400 CB 1.333 Z: 11 9.774 1.996 0.278 0.528 0.900 0.800 CB 1.310 Z: 12 20.866 1.855 0.710 0.811 1.000 0.727 CA 1.513 Z: 18 18.032 1.765 0.574 0.787 0.882 0.647 CB 1.386 15 residues pruned to eliminate duplicates Z: 22 10.990 1.942 0.423 0.316 0.857 0.619 CB 1.241 22 residues pruned to eliminate duplicates Z: 15 26.211 2.099 0.407 0.891 1.000 0.929 CB 1.705 15 residues pruned to eliminate duplicates Z: 15 25.214 2.191 0.424 0.847 0.929 0.857 CB 1.726 15 residues pruned to eliminate duplicates Z: 7 10.401 1.656 0.783 0.637 1.000 0.833 CB 1.266 Z: 10 20.933 2.191 0.552 0.925 1.000 0.778 CB 1.440 10 residues pruned to eliminate duplicates Z: 8 4.734 1.789 0.044 0.664 0.714 0.714 CB 1.152 Z: 11 18.442 2.040 0.525 0.874 0.900 0.800 CB 1.516 10 residues pruned to eliminate duplicates Z: 11 13.812 2.008 0.594 0.894 1.000 1.000 CB 0.979 11 residues pruned to eliminate duplicates Z: 11 19.861 2.033 0.500 0.905 1.000 0.900 CB 1.466 11 residues pruned to eliminate duplicates Z: 6 6.167 1.669 0.376 0.694 0.800 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 8 6.074 1.635 0.602 0.580 0.714 0.571 CB 1.136 Z: 15 17.734 2.061 0.164 0.894 1.000 0.929 CB 1.417 15 residues pruned to eliminate duplicates Z: 10 4.935 1.506 0.495 0.284 0.778 0.667 CB 1.198 Z: 15 27.712 2.210 0.478 0.901 0.929 0.786 CB 1.743 15 residues pruned to eliminate duplicates Z: 12 10.314 1.897 0.638 0.883 0.909 0.727 CB 0.796 12 residues pruned to eliminate duplicates Z: 7 4.776 1.681 0.534 0.409 0.833 0.500 CB 0.998 Z: 10 6.537 1.861 0.547 0.692 0.889 0.556 CB 0.714 9 residues pruned to eliminate duplicates Z: 13 6.904 1.616 0.547 0.514 0.833 0.583 CB 0.944 9 residues pruned to eliminate duplicates Z: 7 4.383 1.803 0.366 0.875 1.000 0.833 CB 0.528 Z: 8 12.276 1.764 0.631 0.624 1.000 0.571 O 1.435 8 residues pruned to eliminate duplicates Z: 10 23.639 2.112 0.931 0.870 1.000 0.778 CB 1.411 12 residues pruned to eliminate duplicates Z: 7 7.015 1.804 -0.108 0.819 1.000 0.667 CB 1.350 Z: 6 9.891 2.050 0.714 0.653 0.800 0.600 CB 1.365 6 residues pruned to eliminate duplicates Z: 13 9.536 1.800 0.809 0.693 0.917 0.583 CB 0.773 Z: 12 15.637 1.909 0.821 0.721 1.000 0.545 CB 1.111 13 residues pruned to eliminate duplicates Z: 8 10.214 1.846 0.620 0.587 1.000 0.857 CA 1.187 8 residues pruned to eliminate duplicates Z: 20 11.273 1.688 0.662 0.405 0.842 0.684 CB 1.209 Z: 18 16.838 1.659 0.505 0.814 0.941 0.647 CB 1.323 18 residues pruned to eliminate duplicates Z: 12 18.304 1.914 0.923 0.772 1.000 0.727 CB 1.179 12 residues pruned to eliminate duplicates Z: 16 27.008 2.128 0.500 0.901 0.933 0.800 CB 1.671 16 residues pruned to eliminate duplicates Z: 11 12.613 1.973 0.482 0.701 1.000 0.800 CB 1.136 11 residues pruned to eliminate duplicates Z: 6 4.523 1.755 0.770 0.426 0.600 0.400 CB 1.172 Z: 9 6.420 1.857 0.544 0.686 0.750 0.625 CB 0.890 Z: 10 11.152 1.644 0.463 0.765 0.889 0.778 N 1.374 Z: 30 11.552 1.733 0.248 0.467 0.897 0.552 CB 1.143 30 residues pruned to eliminate duplicates Z: 14 10.880 1.813 0.454 0.504 0.846 0.462 N 1.348 14 residues pruned to eliminate duplicates Z: 8 4.453 1.621 0.183 0.515 0.857 0.429 O 1.009 Z: 7 14.263 1.819 0.831 0.850 1.000 1.000 CB 1.295 12 residues pruned to eliminate duplicates Z: 10 11.669 1.861 0.150 0.898 1.000 1.000 CB 1.300 Z: 18 23.869 1.918 0.714 0.891 1.000 0.706 CB 1.265 17 residues pruned to eliminate duplicates Z: 11 14.506 1.891 0.304 0.848 1.000 0.600 CB 1.380 Z: 18 19.124 1.931 0.475 0.818 0.882 0.647 CB 1.400 18 residues pruned to eliminate duplicates Z: 14 8.518 1.707 0.472 0.846 0.923 0.846 CB 0.757 Z: 9 10.966 1.996 0.349 0.881 1.000 1.000 CB 1.042 9 residues pruned to eliminate duplicates Z: 11 8.441 1.802 0.828 0.438 0.700 0.400 CB 1.234 Z: 16 9.437 1.632 0.673 0.295 0.800 0.600 O 1.402 9 residues pruned to eliminate duplicates Z: 16 13.183 1.725 0.349 0.823 1.000 0.733 CB 1.106 8 residues pruned to eliminate duplicates Z: 7 8.000 1.888 0.026 0.835 1.000 0.667 CB 1.263 6 residues pruned to eliminate duplicates Z: 12 9.048 1.851 0.432 0.471 0.909 0.455 CB 1.166 12 residues pruned to eliminate duplicates Z: 13 17.349 1.912 0.456 0.854 0.917 0.750 CB 1.449 11 residues pruned to eliminate duplicates Z: 12 13.920 1.938 0.418 0.905 1.000 0.818 CB 1.087 12 residues pruned to eliminate duplicates Z: 7 6.490 1.558 0.712 0.715 0.833 0.667 CB 0.981 7 residues pruned to eliminate duplicates Z: 6 5.124 2.047 -0.301 0.800 1.000 0.800 CB 1.232 5 residues pruned to eliminate duplicates Z: 11 10.581 1.833 0.979 0.802 0.900 0.700 CB 0.788 11 residues pruned to eliminate duplicates Z: 10 10.978 1.819 0.626 0.522 0.778 0.556 CB 1.556 10 residues pruned to eliminate duplicates Z: 21 15.501 1.900 0.507 0.470 0.900 0.600 CB 1.386 24 residues pruned to eliminate duplicates Z: 27 14.343 1.899 0.071 0.634 0.923 0.654 CB 1.321 27 residues pruned to eliminate duplicates Z: 7 6.932 1.623 0.425 0.643 0.833 0.500 N 1.286 Z: 11 5.971 1.821 0.406 0.622 0.700 0.700 CB 0.939 11 residues pruned to eliminate duplicates Z: 25 12.375 1.709 0.609 0.486 0.833 0.417 CB 1.118 14 residues pruned to eliminate duplicates Z: 8 15.219 1.908 0.624 0.846 1.000 0.857 N 1.380 8 residues pruned to eliminate duplicates Z: 11 15.943 2.038 0.501 0.867 1.000 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 18 25.530 2.010 0.690 0.867 1.000 0.706 CB 1.334 25 residues pruned to eliminate duplicates Z: 12 18.952 1.840 0.658 0.825 1.000 0.818 N 1.414 12 residues pruned to eliminate duplicates Z: 12 12.643 1.915 0.536 0.552 0.909 0.545 CB 1.356 14 residues pruned to eliminate duplicates Z: 19 20.127 1.916 0.654 0.795 0.944 0.722 CB 1.224 19 residues pruned to eliminate duplicates Z: 8 3.837 1.792 -0.008 0.308 0.714 0.429 N 1.415 Z: 10 5.936 1.566 0.652 0.798 0.889 0.778 CB 0.663 Z: 7 3.446 1.798 0.265 0.247 0.833 0.333 CB 0.993 Z: 39 18.592 1.933 0.294 0.624 0.921 0.737 CB 1.165 32 residues pruned to eliminate duplicates Z: 8 6.544 1.804 0.689 0.348 0.857 0.429 N 1.117 8 residues pruned to eliminate duplicates Z: 10 10.143 1.918 0.445 0.463 0.778 0.444 CB 1.630 12 residues pruned to eliminate duplicates Z: 23 9.545 1.735 0.201 0.414 0.864 0.500 CB 1.237 23 residues pruned to eliminate duplicates Z: 20 19.790 1.962 0.404 0.825 0.947 0.842 CB 1.313 20 residues pruned to eliminate duplicates Z: 7 5.954 1.829 0.141 0.412 0.833 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 10 4.321 1.841 0.026 0.471 0.667 0.556 N 1.178 Z: 12 6.162 1.721 0.613 0.385 0.818 0.455 CB 0.924 20 residues pruned to eliminate duplicates Z: 13 8.934 1.571 0.230 0.829 0.917 0.750 CB 1.096 11 residues pruned to eliminate duplicates Z: 6 2.102 1.557 -0.111 0.406 1.000 0.600 CB 0.750 Z: 13 8.892 1.661 0.219 0.451 0.917 0.583 CA 1.454 10 residues pruned to eliminate duplicates Z: 9 5.202 1.768 0.264 0.747 0.875 0.500 CB 0.755 Z: 12 11.130 1.792 0.552 0.867 0.909 0.636 CB 0.971 15 residues pruned to eliminate duplicates Z: 19 22.354 2.010 0.608 0.861 0.889 0.778 CB 1.347 19 residues pruned to eliminate duplicates Z: 11 15.612 2.001 0.519 0.919 1.000 1.000 CB 1.145 10 residues pruned to eliminate duplicates Z: 12 18.691 1.925 0.557 0.773 1.000 0.636 CB 1.477 12 residues pruned to eliminate duplicates Z: 7 6.935 1.653 0.483 0.822 0.833 0.500 CB 1.049 Z: 12 13.686 1.953 0.328 0.872 1.000 0.909 CB 1.160 12 residues pruned to eliminate duplicates Z: 15 5.293 1.572 0.480 0.218 0.786 0.357 CB 1.078 Z: 11 5.561 1.640 0.454 0.832 0.800 0.800 CB 0.692 8 residues pruned to eliminate duplicates Z: 10 18.676 2.095 0.572 0.899 1.000 0.889 CB 1.352 11 residues pruned to eliminate duplicates Z: 9 12.153 1.940 0.499 0.896 1.000 1.000 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 4.466 1.465 0.214 0.815 1.000 1.000 CB 0.722 Z: 8 4.727 1.503 0.514 0.404 0.857 0.429 CB 1.013 Z: 6 2.852 1.527 0.230 0.439 0.800 0.600 N 0.904 Z: 13 14.573 1.855 0.538 0.827 0.833 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 13 11.591 1.850 0.350 0.782 1.000 0.667 CB 1.045 13 residues pruned to eliminate duplicates Z: 9 9.123 1.738 0.564 0.834 1.000 0.750 CB 0.889 26 residues pruned to eliminate duplicates Z: 8 12.304 2.118 0.436 0.611 0.857 0.571 N 1.606 8 residues pruned to eliminate duplicates Z: 9 5.677 1.631 0.549 0.640 0.750 0.375 CB 0.929 8 residues pruned to eliminate duplicates Z: 13 13.658 1.821 0.328 0.770 0.917 0.667 CB 1.401 13 residues pruned to eliminate duplicates Z: 14 22.624 2.165 0.408 0.910 1.000 0.846 CB 1.460 14 residues pruned to eliminate duplicates Z: 9 8.157 1.599 0.365 0.669 0.875 0.500 O 1.292 9 residues pruned to eliminate duplicates Z: 28 13.523 1.788 0.545 0.366 0.852 0.370 CB 1.277 41 residues pruned to eliminate duplicates Z: 11 4.056 1.394 0.420 0.239 0.800 0.400 N 1.096 11 residues pruned to eliminate duplicates Z: 13 14.498 1.839 0.552 0.794 0.917 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 20 14.331 1.950 0.380 0.520 0.947 0.684 CB 1.264 20 residues pruned to eliminate duplicates Z: 12 8.033 1.789 0.758 0.827 0.909 0.818 CB 0.638 13 residues pruned to eliminate duplicates Z: 10 2.934 1.751 0.620 0.186 0.556 0.333 CB 0.904 10 residues pruned to eliminate duplicates Z: 13 16.082 1.809 0.914 0.786 1.000 0.750 CB 1.043 13 residues pruned to eliminate duplicates Z: 8 7.360 1.866 0.232 0.595 0.857 0.714 CB 1.290 8 residues pruned to eliminate duplicates Z: 24 14.587 1.838 0.529 0.485 0.913 0.609 CB 1.203 24 residues pruned to eliminate duplicates Z: 15 10.277 1.830 0.722 0.790 0.929 0.857 CB 0.728 13 residues pruned to eliminate duplicates Z: 7 3.532 1.530 0.409 0.283 0.667 0.500 N 1.282 Z: 10 4.718 1.685 0.282 0.346 0.778 0.556 CB 1.107 10 residues pruned to eliminate duplicates Z: 7 4.449 1.494 0.584 0.393 0.833 0.333 CB 1.031 Z: 6 3.682 1.703 0.247 0.472 0.800 0.400 CB 0.997 Z: 13 16.621 1.889 0.518 0.829 1.000 0.583 CB 1.259 15 residues pruned to eliminate duplicates Z: 17 19.202 1.687 0.577 0.890 1.000 0.812 N 1.298 21 residues pruned to eliminate duplicates Z: 19 13.576 1.999 0.230 0.501 0.889 0.556 CB 1.464 19 residues pruned to eliminate duplicates Z: 14 5.752 1.723 0.691 0.370 0.538 0.538 N 1.168 14 residues pruned to eliminate duplicates Z: 6 5.014 1.901 0.257 0.238 1.000 0.200 CB 1.271 6 residues pruned to eliminate duplicates Z: 11 5.473 1.574 0.253 0.449 0.900 0.700 CB 1.027 11 residues pruned to eliminate duplicates Z: 14 28.250 2.230 0.421 0.913 1.000 1.000 CB 1.750 14 residues pruned to eliminate duplicates Z: 21 14.623 1.709 0.391 0.567 0.950 0.700 CB 1.357 15 residues pruned to eliminate duplicates Z: 18 11.854 1.842 0.451 0.664 0.882 0.706 CB 1.048 14 residues pruned to eliminate duplicates Z: 9 13.175 1.858 0.799 0.732 0.875 0.625 CB 1.293 8 residues pruned to eliminate duplicates Z: 13 17.981 1.860 0.767 0.788 0.917 0.417 CB 1.338 13 residues pruned to eliminate duplicates Z: 11 14.485 1.871 0.672 0.830 1.000 0.900 CB 1.101 11 residues pruned to eliminate duplicates Z: 12 4.587 1.478 0.232 0.361 0.909 0.545 CB 0.970 8 residues pruned to eliminate duplicates Z: 10 14.677 1.739 0.866 0.829 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 7 9.259 1.873 0.555 0.885 1.000 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 3.649 1.374 0.534 0.562 0.800 0.600 N 0.911 Z: 17 16.897 1.642 0.539 0.918 1.000 0.625 N 1.179 17 residues pruned to eliminate duplicates Z: 9 10.720 1.792 0.618 0.776 1.000 0.500 CB 1.025 9 residues pruned to eliminate duplicates Z: 18 4.529 1.515 0.270 0.242 0.882 0.353 CB 0.872 Z: 13 11.107 1.799 0.648 0.794 0.917 0.667 CB 0.912 12 residues pruned to eliminate duplicates Z: 6 2.764 1.525 0.333 0.295 0.600 0.600 N 1.275 Z: 23 11.416 1.683 0.473 0.318 0.909 0.273 CB 1.321 23 residues pruned to eliminate duplicates Z: 12 10.558 1.843 0.337 0.817 1.000 0.909 CB 0.980 12 residues pruned to eliminate duplicates Z: 17 18.267 1.701 0.532 0.825 1.000 0.688 CB 1.323 17 residues pruned to eliminate duplicates 6 1.786 1.633 0.319 0.885 1.000 0.800 CB 0.268 ? Z: 19 13.150 1.830 0.764 0.613 0.944 0.667 CB 0.913 19 residues pruned to eliminate duplicates Z: 7 2.731 1.077 0.883 0.502 0.667 0.333 N 0.823 Z: 22 10.064 1.767 0.511 0.577 0.857 0.667 CB 0.891 21 residues pruned to eliminate duplicates Z: 8 3.718 1.648 0.398 0.497 0.857 0.571 CB 0.714 8 residues pruned to eliminate duplicates Z: 10 11.884 1.682 0.866 0.773 0.778 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 14 26.998 2.159 0.759 0.910 0.923 0.846 CB 1.515 14 residues pruned to eliminate duplicates Z: 13 23.497 1.899 0.903 0.854 0.917 0.583 CB 1.512 13 residues pruned to eliminate duplicates Z: 6 2.654 1.265 0.430 0.618 0.800 0.400 O 0.734 Z: 6 9.912 1.799 0.511 0.619 1.000 0.600 CB 1.458 10 residues pruned to eliminate duplicates Z: 13 6.303 1.439 0.868 0.234 0.917 0.333 CB 1.006 Z: 12 12.666 1.688 0.353 0.816 1.000 0.727 N 1.269 12 residues pruned to eliminate duplicates Z: 10 3.817 1.438 0.454 0.345 0.778 0.556 CB 0.927 Z: 16 32.293 2.147 0.697 0.906 1.000 0.800 CB 1.628 16 residues pruned to eliminate duplicates Z: 15 29.178 2.117 0.761 0.874 0.929 0.857 CB 1.639 15 residues pruned to eliminate duplicates Z: 6 3.576 1.505 0.392 0.463 0.800 0.400 CB 0.991 Z: 10 8.392 1.945 0.302 0.593 1.000 0.778 CB 1.010 10 residues pruned to eliminate duplicates Z: 10 13.832 2.025 0.461 0.722 1.000 0.667 CB 1.276 10 residues pruned to eliminate duplicates 6 1.584 1.588 0.056 0.370 0.600 0.400 CB 0.809 ? Z: 15 13.874 2.131 0.117 0.605 0.929 0.714 CB 1.518 15 residues pruned to eliminate duplicates Z: 8 5.849 1.744 0.649 0.507 0.714 0.286 CB 1.069 Z: 8 11.805 1.825 0.954 0.607 1.000 0.714 N 1.130 8 residues pruned to eliminate duplicates Z: 7 5.591 1.354 1.073 0.785 0.833 0.500 N 0.760 8 1.644 1.536 0.224 0.192 1.000 0.714 CB 0.477 ? Z: 9 2.882 1.503 0.260 0.183 0.750 0.250 CB 1.050 9 residues pruned to eliminate duplicates Z: 10 3.963 1.426 0.318 0.634 0.889 0.444 N 0.697 Z: 17 11.266 1.689 0.459 0.767 0.875 0.188 CB 1.031 17 residues pruned to eliminate duplicates Z: 7 7.083 1.311 0.925 0.805 1.000 0.833 N 0.878 6 residues pruned to eliminate duplicates Z: 7 4.345 1.738 0.744 0.717 0.833 0.833 CB 0.577 Z: 7 2.300 1.910 0.143 0.270 0.667 0.333 CB 0.838 Z: 9 6.280 1.687 0.258 0.534 0.750 0.625 CB 1.350 9 residues pruned to eliminate duplicates Z: 10 4.672 1.587 0.158 0.346 1.000 0.556 CB 1.001 Z: 12 6.263 1.644 0.419 0.368 0.727 0.455 CB 1.283 Z: 8 4.662 1.408 0.477 0.489 0.857 0.714 CB 0.999 Z: 11 12.553 1.709 0.447 0.723 1.000 0.800 CB 1.313 11 residues pruned to eliminate duplicates Z: 7 7.543 1.740 0.295 0.642 0.833 0.500 CB 1.436 7 residues pruned to eliminate duplicates Z: 11 12.730 1.913 0.620 0.527 0.900 0.700 CB 1.405 11 residues pruned to eliminate duplicates Z: 14 6.738 1.572 0.372 0.348 0.846 0.462 CB 1.208 Z: 6 5.769 1.663 0.280 0.838 0.800 0.600 CB 1.132 Z: 11 9.840 1.675 0.267 0.892 1.000 1.000 CB 1.054 11 residues pruned to eliminate duplicates Z: 7 2.086 1.458 0.091 0.515 0.667 0.667 CB 0.791 7 1.912 1.332 0.486 0.248 0.500 0.333 O 1.054 ? Z: 7 3.743 1.651 0.116 0.524 1.000 0.667 CB 0.810 Z: 6 2.757 1.648 0.184 0.276 0.600 0.400 N 1.357 Z: 12 11.561 1.959 0.237 0.499 1.000 0.727 CB 1.440 12 residues pruned to eliminate duplicates Z: 7 10.202 1.929 0.492 0.690 1.000 0.833 CB 1.216 7 residues pruned to eliminate duplicates Z: 6 2.477 1.519 0.275 0.100 1.000 0.400 CB 0.953 Z: 9 5.710 1.819 0.220 0.443 0.750 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 3.749 1.737 0.135 0.380 0.833 0.500 CB 1.059 Z: 9 4.222 1.617 0.339 0.541 0.875 0.750 CB 0.757 9 residues pruned to eliminate duplicates Z: 14 7.901 1.659 0.526 0.452 0.846 0.538 CB 1.074 14 residues pruned to eliminate duplicates Z: 7 3.444 1.537 0.214 0.492 0.667 0.500 N 1.139 7 residues pruned to eliminate duplicates Z: 7 2.631 1.315 0.335 0.467 0.667 0.667 CA 0.949 7 residues pruned to eliminate duplicates Z: 14 16.882 1.734 0.624 0.887 1.000 0.692 CB 1.199 14 residues pruned to eliminate duplicates Z: 6 7.405 1.643 0.841 0.638 0.800 0.400 CB 1.203 6 1.854 1.233 0.569 0.300 0.600 0.400 N 0.893 ? Z: 7 9.631 1.597 0.464 0.720 1.000 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 14 8.112 1.784 0.691 0.899 1.000 0.923 CB 0.533 13 residues pruned to eliminate duplicates Z: 7 7.542 1.967 -0.117 0.657 1.000 0.833 CB 1.533 7 residues pruned to eliminate duplicates Z: 8 3.527 1.366 0.182 0.427 0.857 0.429 CB 1.040 Z: 15 7.478 1.664 0.484 0.504 0.714 0.429 CB 1.128 15 residues pruned to eliminate duplicates Z: 12 15.612 1.867 0.871 0.665 1.000 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 9 20.917 2.184 0.866 0.900 1.000 0.875 CB 1.296 9 residues pruned to eliminate duplicates 8 1.654 1.310 0.605 0.213 0.571 0.571 CB 0.730 ? Z: 16 10.724 1.626 0.238 0.596 0.933 0.400 CB 1.345 16 residues pruned to eliminate duplicates 7 1.987 1.610 -0.195 0.293 1.000 0.833 CB 0.790 ? Z: 13 5.233 1.333 0.832 0.300 0.833 0.583 CB 0.929 Z: 7 3.066 1.828 0.390 0.422 0.667 0.333 CB 0.801 Z: 13 11.210 1.725 0.691 0.833 1.000 0.917 CB 0.832 14 residues pruned to eliminate duplicates Z: 26 12.984 1.772 0.685 0.546 0.920 0.560 CB 0.904 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.887 1.397 0.441 0.317 0.800 0.400 O 0.981 6 residues pruned to eliminate duplicates Z: 9 6.353 1.695 0.463 0.480 0.750 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 6 5.243 1.451 0.411 0.440 1.000 1.000 O 1.218 Z: 7 3.010 1.380 0.167 0.484 0.667 0.000 CB 1.163 Z: 6 3.880 1.343 0.072 0.528 1.000 0.600 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 3.429 1.373 0.381 0.467 0.800 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 12 3.354 1.361 0.268 0.433 0.636 0.455 CB 0.988 7 residues pruned to eliminate duplicates Z: 9 5.191 1.397 0.152 0.534 1.000 0.750 CB 1.103 8 residues pruned to eliminate duplicates Z: 17 19.490 1.691 0.817 0.760 1.000 0.625 CB 1.258 24 residues pruned to eliminate duplicates Z: 12 16.227 1.810 1.192 0.749 0.909 0.727 CB 1.086 12 residues pruned to eliminate duplicates Z: 11 16.456 1.867 1.252 0.712 0.900 0.800 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 14.815 1.736 1.007 0.620 1.000 0.800 N 1.200 11 residues pruned to eliminate duplicates Z: 15 14.154 1.790 1.015 0.582 0.929 0.500 CB 1.043 15 residues pruned to eliminate duplicates Z: 16 9.838 1.771 0.768 0.394 0.733 0.533 CB 1.237 16 residues pruned to eliminate duplicates Z: 10 8.197 1.852 0.252 0.500 0.889 0.556 N 1.326 8 residues pruned to eliminate duplicates Z: 15 16.336 1.752 0.805 0.720 0.929 0.714 CB 1.219 17 residues pruned to eliminate duplicates Z: 7 10.684 1.879 0.941 0.618 0.833 0.833 CB 1.283 7 residues pruned to eliminate duplicates Z: 9 10.967 1.830 0.247 0.718 1.000 0.500 CB 1.395 9 residues pruned to eliminate duplicates Z: 10 10.970 1.774 0.462 0.664 0.889 0.444 CB 1.362 9 residues pruned to eliminate duplicates Z: 9 9.915 1.815 0.624 0.669 0.750 0.250 CB 1.356 9 residues pruned to eliminate duplicates Z: 6 6.097 2.025 -0.198 0.674 1.000 0.400 CB 1.431 6 residues pruned to eliminate duplicates Z: 9 6.265 1.730 0.003 0.460 1.000 0.375 CB 1.329 9 residues pruned to eliminate duplicates Z: 13 8.305 1.633 0.297 0.432 1.000 0.417 CB 1.214 9 residues pruned to eliminate duplicates Z: 12 9.674 1.739 0.228 0.761 1.000 0.455 CB 1.083 14 residues pruned to eliminate duplicates Z: 13 8.797 1.690 0.255 0.729 0.917 0.750 CB 1.063 13 residues pruned to eliminate duplicates Z: 19 10.263 1.655 0.225 0.615 0.944 0.500 CB 1.132 19 residues pruned to eliminate duplicates Z: 16 9.885 1.603 0.375 0.626 0.933 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 16 4.165 1.413 0.391 0.270 0.800 0.200 CB 0.887 16 residues pruned to eliminate duplicates Z: 19 13.537 1.642 0.470 0.562 0.889 0.444 N 1.401 18 residues pruned to eliminate duplicates Z: 11 15.713 1.668 0.797 0.860 1.000 0.700 CB 1.219 11 residues pruned to eliminate duplicates Z: 17 15.034 1.821 0.464 0.516 0.938 0.688 CB 1.480 17 residues pruned to eliminate duplicates Z: 15 13.872 1.854 0.514 0.604 0.857 0.429 CB 1.396 15 residues pruned to eliminate duplicates Z: 17 13.864 1.811 0.592 0.483 0.812 0.438 CB 1.505 17 residues pruned to eliminate duplicates Z: 10 11.685 1.782 0.604 0.764 0.889 0.333 N 1.212 10 residues pruned to eliminate duplicates Z: 17 14.846 1.840 0.510 0.625 0.875 0.500 CB 1.357 17 residues pruned to eliminate duplicates Z: 13 8.268 1.783 0.290 0.398 0.917 0.500 N 1.260 13 residues pruned to eliminate duplicates Z: 17 16.723 1.775 0.519 0.639 1.000 0.562 N 1.361 17 residues pruned to eliminate duplicates Z: 11 12.961 1.867 0.343 0.513 1.000 0.700 CB 1.614 7 residues pruned to eliminate duplicates Z: 12 10.678 1.793 0.459 0.540 0.818 0.636 CB 1.446 12 residues pruned to eliminate duplicates Z: 17 14.269 1.806 0.456 0.560 0.938 0.438 CB 1.365 17 residues pruned to eliminate duplicates Z: 16 7.965 1.784 0.380 0.408 0.733 0.200 CB 1.254 16 residues pruned to eliminate duplicates Z: 12 9.338 1.785 0.254 0.710 0.909 0.455 CB 1.142 10 residues pruned to eliminate duplicates Z: 17 9.276 1.687 0.293 0.711 0.938 0.312 CB 0.937 17 residues pruned to eliminate duplicates Z: 16 11.588 1.816 0.161 0.778 0.933 0.533 CB 1.190 16 residues pruned to eliminate duplicates Z: 13 14.248 1.885 0.450 0.572 1.000 0.500 CB 1.404 13 residues pruned to eliminate duplicates Z: 8 13.628 1.978 0.524 0.851 0.857 0.571 N 1.476 8 residues pruned to eliminate duplicates Z: 14 12.635 1.901 0.206 0.837 0.923 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 13 15.052 1.922 0.421 0.811 0.917 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 18 13.378 1.783 0.490 0.719 0.882 0.412 CB 1.135 16 residues pruned to eliminate duplicates Z: 14 17.661 1.813 0.572 0.818 1.000 0.385 CB 1.304 15 residues pruned to eliminate duplicates Z: 13 16.925 1.825 0.650 0.832 1.000 0.583 CB 1.217 16 residues pruned to eliminate duplicates Z: 13 14.412 1.815 0.618 0.754 0.917 0.333 CB 1.233 13 residues pruned to eliminate duplicates Z: 6 3.768 1.614 -0.006 0.587 0.800 0.200 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 4.504 1.738 0.283 0.253 0.833 0.333 CB 1.313 Z: 12 11.898 1.963 0.222 0.908 1.000 0.909 CB 1.063 11 residues pruned to eliminate duplicates Z: 11 15.828 2.014 0.446 0.862 1.000 0.900 CB 1.262 12 residues pruned to eliminate duplicates Z: 11 19.397 2.081 0.481 0.834 1.000 0.600 CB 1.492 11 residues pruned to eliminate duplicates Z: 11 19.179 2.038 0.747 0.873 1.000 0.800 CB 1.241 11 residues pruned to eliminate duplicates Z: 11 19.396 2.036 0.638 0.822 1.000 0.800 CB 1.392 11 residues pruned to eliminate duplicates Z: 22 13.670 1.756 0.669 0.563 0.810 0.429 CB 1.183 24 residues pruned to eliminate duplicates Z: 10 19.206 2.146 0.593 0.910 1.000 1.000 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 22.350 2.224 0.643 0.899 1.000 1.000 CB 1.546 9 residues pruned to eliminate duplicates Z: 26 10.225 1.691 0.507 0.504 0.800 0.480 CB 0.999 26 residues pruned to eliminate duplicates Z: 12 14.543 1.968 0.593 0.711 0.909 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 16 21.656 2.149 0.434 0.789 0.933 0.733 CB 1.508 16 residues pruned to eliminate duplicates Z: 14 25.067 2.211 0.652 0.818 0.923 0.846 CB 1.564 14 residues pruned to eliminate duplicates Z: 14 25.298 2.226 0.534 0.830 0.923 0.923 CB 1.674 14 residues pruned to eliminate duplicates Z: 14 29.617 2.253 0.764 0.853 0.923 0.846 CB 1.656 14 residues pruned to eliminate duplicates Z: 16 25.430 2.166 0.634 0.742 0.933 0.733 CB 1.600 16 residues pruned to eliminate duplicates Z: 15 28.791 2.171 0.843 0.775 0.929 0.714 CB 1.624 15 residues pruned to eliminate duplicates Z: 20 20.869 2.011 0.537 0.722 0.895 0.684 CB 1.418 20 residues pruned to eliminate duplicates Z: 14 26.009 2.237 0.635 0.826 0.923 0.769 CB 1.612 14 residues pruned to eliminate duplicates Z: 15 29.125 2.118 0.780 0.836 0.929 0.714 CB 1.664 15 residues pruned to eliminate duplicates Z: 14 24.991 2.227 0.631 0.835 0.923 0.769 CB 1.549 14 residues pruned to eliminate duplicates Z: 17 21.105 2.126 0.584 0.752 0.875 0.750 CB 1.430 17 residues pruned to eliminate duplicates Z: 14 28.105 2.240 0.667 0.836 0.923 0.769 CB 1.693 14 residues pruned to eliminate duplicates Z: 14 33.656 2.260 0.582 0.917 1.000 0.923 CB 1.842 14 residues pruned to eliminate duplicates Z: 15 33.359 2.182 0.724 0.856 1.000 0.786 CB 1.747 15 residues pruned to eliminate duplicates Z: 6 5.043 1.659 0.493 0.423 1.000 0.600 O 0.987 6 residues pruned to eliminate duplicates Z: 6 5.293 1.661 0.685 0.431 1.000 0.800 CB 0.909 6 residues pruned to eliminate duplicates Z: 22 17.962 1.901 0.609 0.515 0.857 0.619 CB 1.474 22 residues pruned to eliminate duplicates Z: 10 15.022 2.103 0.554 0.632 1.000 0.889 CB 1.353 11 residues pruned to eliminate duplicates Z: 6 4.665 1.573 1.041 0.258 0.800 0.400 CA 1.072 6 residues pruned to eliminate duplicates Z: 14 12.716 1.807 0.619 0.491 0.923 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 11 10.517 1.900 0.565 0.424 0.900 0.400 CB 1.345 11 residues pruned to eliminate duplicates Z: 13 11.006 1.891 0.576 0.433 0.833 0.667 CB 1.371 13 residues pruned to eliminate duplicates Z: 21 14.108 1.957 0.521 0.521 0.800 0.600 CB 1.298 21 residues pruned to eliminate duplicates Z: 21 14.340 1.958 0.557 0.521 0.800 0.600 CB 1.288 21 residues pruned to eliminate duplicates Z: 20 18.390 1.977 0.630 0.539 0.895 0.684 CB 1.407 20 residues pruned to eliminate duplicates Z: 31 16.377 1.958 0.229 0.596 0.867 0.700 CB 1.308 31 residues pruned to eliminate duplicates Z: 25 16.243 2.017 0.064 0.711 0.917 0.792 CB 1.392 25 residues pruned to eliminate duplicates Z: 33 16.971 1.953 0.255 0.576 0.844 0.625 CB 1.348 33 residues pruned to eliminate duplicates Z: 27 14.723 1.944 0.106 0.597 0.885 0.654 CB 1.383 27 residues pruned to eliminate duplicates Z: 17 16.608 2.134 0.146 0.771 0.938 0.812 CB 1.425 17 residues pruned to eliminate duplicates Z: 17 17.470 2.132 0.091 0.812 1.000 0.750 CB 1.430 17 residues pruned to eliminate duplicates Z: 19 14.913 2.110 0.032 0.733 0.944 0.889 CB 1.386 19 residues pruned to eliminate duplicates Z: 20 10.138 1.799 0.222 0.444 0.895 0.579 N 1.253 20 residues pruned to eliminate duplicates Z: 24 16.186 1.983 0.160 0.608 0.957 0.783 CB 1.385 24 residues pruned to eliminate duplicates Z: 26 16.813 1.944 0.246 0.594 0.920 0.560 CB 1.380 26 residues pruned to eliminate duplicates Z: 31 16.326 1.937 0.411 0.483 0.833 0.500 CB 1.331 31 residues pruned to eliminate duplicates Z: 25 17.707 1.964 0.367 0.642 0.917 0.625 CB 1.286 25 residues pruned to eliminate duplicates Z: 19 19.209 2.144 0.270 0.772 0.889 0.833 CB 1.471 19 residues pruned to eliminate duplicates Z: 22 16.981 2.002 0.444 0.588 0.857 0.714 CB 1.375 22 residues pruned to eliminate duplicates Z: 21 18.478 2.064 0.390 0.691 0.900 0.800 CB 1.343 21 residues pruned to eliminate duplicates Z: 29 20.638 1.962 0.606 0.571 0.857 0.679 CB 1.349 29 residues pruned to eliminate duplicates Z: 26 20.786 1.915 0.519 0.633 0.920 0.600 CB 1.371 26 residues pruned to eliminate duplicates Z: 30 19.803 1.906 0.570 0.619 0.897 0.690 CB 1.225 30 residues pruned to eliminate duplicates Z: 23 19.486 1.993 0.554 0.648 0.864 0.818 CB 1.353 23 residues pruned to eliminate duplicates Z: 22 20.731 2.062 0.473 0.694 0.952 0.714 CB 1.309 22 residues pruned to eliminate duplicates Z: 24 24.171 1.968 0.631 0.748 1.000 0.783 CB 1.258 24 residues pruned to eliminate duplicates Z: 23 23.100 2.014 0.671 0.757 0.909 0.636 CB 1.280 23 residues pruned to eliminate duplicates Z: 23 26.486 2.029 0.592 0.806 1.000 0.818 CB 1.339 22 residues pruned to eliminate duplicates Z: 18 24.103 1.987 0.682 0.899 0.941 0.824 CB 1.328 18 residues pruned to eliminate duplicates Z: 7 5.547 1.487 0.810 0.430 0.833 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 11 3.970 1.691 0.291 0.216 0.900 0.600 CB 0.892 11 residues pruned to eliminate duplicates Z: 7 4.405 1.483 0.680 0.350 0.833 0.333 CA 1.018 5 residues pruned to eliminate duplicates Z: 12 11.471 1.700 0.274 0.668 0.909 0.545 N 1.503 12 residues pruned to eliminate duplicates Z: 28 13.300 1.818 0.334 0.502 0.889 0.407 CB 1.185 43 residues pruned to eliminate duplicates Z: 9 6.272 1.506 0.345 0.625 0.875 0.375 O 1.112 9 residues pruned to eliminate duplicates Z: 14 8.543 1.881 0.180 0.559 0.846 0.538 CB 1.191 14 residues pruned to eliminate duplicates Z: 12 10.623 1.932 0.377 0.552 0.909 0.455 CB 1.259 12 residues pruned to eliminate duplicates Z: 17 9.041 1.758 0.652 0.473 0.688 0.312 CB 1.163 17 residues pruned to eliminate duplicates Z: 6 8.389 1.947 0.473 0.786 1.000 0.400 CB 1.018 7 residues pruned to eliminate duplicates Z: 11 10.969 1.844 0.600 0.691 0.800 0.400 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 11.115 2.049 0.174 0.792 0.818 0.636 CB 1.318 18 residues pruned to eliminate duplicates Z: 9 11.442 1.930 0.470 0.743 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 13 13.882 1.990 0.452 0.693 0.917 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 11 17.239 2.089 0.515 0.892 1.000 0.700 CB 1.237 12 residues pruned to eliminate duplicates Z: 10 18.330 2.163 0.297 0.904 1.000 0.778 CB 1.551 11 residues pruned to eliminate duplicates Z: 11 18.471 2.059 0.328 0.885 1.000 0.800 CB 1.543 11 residues pruned to eliminate duplicates Z: 11 17.738 2.064 0.371 0.900 1.000 0.800 CB 1.416 11 residues pruned to eliminate duplicates Z: 11 16.929 2.145 0.500 0.835 0.900 0.700 CB 1.385 11 residues pruned to eliminate duplicates Z: 12 17.873 1.913 0.853 0.833 0.909 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 16 12.725 1.927 0.690 0.649 0.800 0.667 CB 1.097 16 residues pruned to eliminate duplicates Z: 16 11.186 1.974 0.363 0.680 0.867 0.800 CB 1.049 16 residues pruned to eliminate duplicates Z: 15 11.583 1.926 0.597 0.726 0.857 0.857 CB 0.958 15 residues pruned to eliminate duplicates Z: 14 11.208 1.939 0.582 0.682 0.769 0.615 CB 1.114 14 residues pruned to eliminate duplicates Z: 10 13.009 1.859 0.828 0.670 0.889 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 10 11.466 1.894 0.569 0.666 1.000 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 14 12.988 1.990 0.568 0.713 0.846 0.692 CB 1.125 14 residues pruned to eliminate duplicates Z: 8 11.827 2.043 0.564 0.848 1.000 1.000 CB 1.038 8 residues pruned to eliminate duplicates Z: 14 8.940 1.887 0.278 0.570 0.846 0.615 CB 1.136 14 residues pruned to eliminate duplicates Z: 7 15.065 2.108 0.650 0.827 1.000 0.833 CB 1.333 7 residues pruned to eliminate duplicates Z: 15 10.938 1.884 0.538 0.589 0.786 0.571 CB 1.179 15 residues pruned to eliminate duplicates Z: 19 13.245 1.678 0.653 0.521 0.889 0.222 CB 1.239 19 residues pruned to eliminate duplicates Z: 16 12.812 1.847 0.642 0.517 0.867 0.467 CB 1.237 16 residues pruned to eliminate duplicates Z: 8 3.991 1.953 0.642 0.295 0.571 0.286 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 2.690 1.362 0.318 0.481 1.000 0.600 N 0.683 6 residues pruned to eliminate duplicates Z: 14 18.620 2.150 0.371 0.552 1.000 0.846 CB 1.665 14 residues pruned to eliminate duplicates Z: 16 18.705 2.087 0.451 0.517 1.000 0.667 CB 1.568 17 residues pruned to eliminate duplicates Z: 7 5.583 1.650 0.422 0.389 1.000 0.667 CA 1.092 7 residues pruned to eliminate duplicates Z: 23 12.590 1.994 0.292 0.370 0.864 0.727 CB 1.387 23 residues pruned to eliminate duplicates Z: 15 19.596 2.131 0.429 0.525 1.000 0.714 CB 1.679 15 residues pruned to eliminate duplicates Z: 8 7.820 1.643 0.574 0.507 0.857 0.286 CA 1.325 Z: 6 9.722 1.897 0.827 0.708 0.800 0.600 CA 1.298 14 residues pruned to eliminate duplicates Z: 20 17.069 2.005 0.359 0.481 0.947 0.474 CB 1.547 20 residues pruned to eliminate duplicates Z: 27 16.850 1.965 0.376 0.481 0.923 0.538 CB 1.349 27 residues pruned to eliminate duplicates Z: 6 7.270 1.771 0.760 0.470 0.800 0.200 O 1.344 6 residues pruned to eliminate duplicates Z: 20 16.419 2.064 0.360 0.448 0.895 0.526 CB 1.582 20 residues pruned to eliminate duplicates Z: 22 12.995 1.936 0.338 0.383 0.905 0.524 CB 1.370 22 residues pruned to eliminate duplicates Z: 25 18.283 1.996 0.432 0.468 0.958 0.375 CB 1.408 25 residues pruned to eliminate duplicates Z: 23 16.266 2.009 0.605 0.391 0.909 0.591 CB 1.328 23 residues pruned to eliminate duplicates Z: 8 8.758 1.751 0.710 0.607 0.857 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 12 9.463 1.774 0.747 0.251 0.909 0.273 N 1.349 12 residues pruned to eliminate duplicates Z: 10 3.236 1.642 0.300 0.608 0.778 0.556 CB 0.586 10 residues pruned to eliminate duplicates Z: 10 8.904 1.868 0.932 0.542 0.889 0.667 CB 0.888 10 residues pruned to eliminate duplicates Z: 14 6.418 1.751 0.392 0.398 0.769 0.231 CB 1.057 14 residues pruned to eliminate duplicates Z: 11 7.164 1.826 0.760 0.385 0.800 0.600 CB 0.996 11 residues pruned to eliminate duplicates Z: 9 6.144 1.708 0.530 0.383 0.875 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 7 7.197 1.805 0.295 0.858 1.000 0.667 CB 0.926 Z: 8 5.268 1.675 0.334 0.855 0.857 0.714 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 10.454 1.798 0.653 0.831 1.000 0.857 CB 0.998 8 residues pruned to eliminate duplicates Z: 9 8.820 1.753 0.561 0.862 1.000 0.875 CB 0.837 9 residues pruned to eliminate duplicates Z: 9 12.992 1.912 0.605 0.755 1.000 0.875 CB 1.193 17 residues pruned to eliminate duplicates Z: 28 14.846 1.794 0.404 0.487 0.889 0.630 CB 1.293 28 residues pruned to eliminate duplicates Z: 21 11.117 1.726 0.651 0.407 0.900 0.300 CB 1.069 21 residues pruned to eliminate duplicates Z: 19 12.942 1.736 0.617 0.483 1.000 0.556 CB 1.106 19 residues pruned to eliminate duplicates Z: 19 11.314 1.690 0.472 0.441 0.833 0.500 CB 1.367 19 residues pruned to eliminate duplicates Z: 17 10.360 1.697 0.517 0.368 0.812 0.562 O 1.427 17 residues pruned to eliminate duplicates Z: 17 10.684 1.834 0.516 0.323 0.812 0.375 N 1.437 17 residues pruned to eliminate duplicates Z: 28 13.347 1.725 0.569 0.475 0.926 0.519 CB 1.051 28 residues pruned to eliminate duplicates Z: 27 12.496 1.731 0.605 0.461 0.962 0.308 CB 0.954 27 residues pruned to eliminate duplicates Z: 10 12.723 1.907 0.409 0.585 0.889 0.778 N 1.636 10 residues pruned to eliminate duplicates Z: 13 9.825 1.813 0.158 0.437 0.917 0.583 CB 1.573 13 residues pruned to eliminate duplicates Z: 12 11.084 1.893 0.380 0.622 0.727 0.545 CB 1.567 12 residues pruned to eliminate duplicates Z: 12 9.798 1.857 0.439 0.587 0.727 0.455 O 1.399 12 residues pruned to eliminate duplicates Z: 10 5.803 1.608 0.191 0.428 0.778 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 10 4.649 1.680 0.036 0.355 1.000 0.333 N 1.042 10 residues pruned to eliminate duplicates Z: 9 10.761 1.885 0.319 0.664 0.875 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 7 16.050 1.952 0.725 0.742 1.000 0.667 CB 1.567 7 residues pruned to eliminate duplicates Z: 8 11.908 1.900 0.365 0.723 1.000 0.714 N 1.418 8 residues pruned to eliminate duplicates Z: 15 7.954 1.487 0.735 0.493 0.786 0.357 CB 1.056 12 residues pruned to eliminate duplicates Z: 7 14.038 1.860 0.673 0.881 1.000 0.833 CB 1.334 7 residues pruned to eliminate duplicates Z: 11 15.632 1.778 0.744 0.711 0.900 0.700 N 1.463 11 residues pruned to eliminate duplicates Z: 9 14.178 1.766 0.858 0.723 0.875 0.750 CB 1.427 9 residues pruned to eliminate duplicates Z: 11 12.285 1.720 0.851 0.742 0.800 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 22 14.164 1.780 0.444 0.519 0.857 0.524 CB 1.377 22 residues pruned to eliminate duplicates Z: 25 21.511 1.696 0.550 0.686 1.000 0.750 CB 1.408 25 residues pruned to eliminate duplicates Z: 15 18.219 1.692 0.596 0.800 1.000 0.714 CB 1.387 15 residues pruned to eliminate duplicates Z: 21 21.543 1.752 0.567 0.707 1.000 0.550 CB 1.454 21 residues pruned to eliminate duplicates Z: 20 7.748 1.530 0.514 0.374 0.684 0.263 N 1.284 20 residues pruned to eliminate duplicates Z: 15 11.036 1.621 0.511 0.516 0.857 0.500 N 1.383 15 residues pruned to eliminate duplicates Z: 18 10.870 1.710 0.137 0.578 0.941 0.647 N 1.337 18 residues pruned to eliminate duplicates Z: 26 16.632 1.749 0.348 0.648 0.880 0.720 CB 1.397 26 residues pruned to eliminate duplicates Z: 18 12.982 1.733 0.315 0.563 0.941 0.588 N 1.381 18 residues pruned to eliminate duplicates Z: 25 20.215 1.710 0.527 0.708 0.958 0.750 CB 1.365 25 residues pruned to eliminate duplicates Z: 22 17.051 1.733 0.333 0.632 0.952 0.714 N 1.494 22 residues pruned to eliminate duplicates Z: 23 20.490 1.744 0.688 0.715 0.909 0.545 N 1.344 23 residues pruned to eliminate duplicates Z: 12 7.375 1.733 0.418 0.389 0.818 0.545 N 1.245 12 residues pruned to eliminate duplicates Z: 28 14.314 1.734 0.348 0.528 0.926 0.519 CB 1.238 21 residues pruned to eliminate duplicates 321 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 7 E: 16 F: 7 G: 14 H: 17 I: 19 J: 18 K: 14 L: 7 M: 21 N: 45 O: 13 P: 14 Q: 10 R: 49 S: 28 CC for partial structure against native data = 22.82 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.516, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.681, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.688, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.696, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.698, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.696, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2575 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 32.728 2.188 0.744 0.857 0.933 0.867 CB 1.749 B: 16 32.517 2.171 0.730 0.896 0.933 0.867 CB 1.715 16 residues pruned to eliminate duplicates C: 16 30.807 2.176 0.464 0.914 1.000 0.867 CB 1.765 16 residues pruned to eliminate duplicates D: 15 32.306 2.247 0.654 0.905 0.929 0.929 CB 1.781 15 residues pruned to eliminate duplicates E: 11 13.844 2.046 0.266 0.892 1.000 0.700 CB 1.214 F: 12 12.113 1.863 0.449 0.884 0.909 0.818 CB 1.075 G: 14 16.088 2.067 0.269 0.523 1.000 0.692 CB 1.663 H: 7 6.239 1.917 0.842 0.226 0.667 0.500 CB 1.490 I: 11 13.527 1.963 0.326 0.863 0.800 0.800 CB 1.507 11 residues pruned to eliminate duplicates J: 16 14.381 1.993 0.427 0.476 0.933 0.733 CB 1.433 16 residues pruned to eliminate duplicates K: 13 6.749 1.604 0.311 0.732 1.000 0.667 CB 0.752 L: 15 31.741 2.138 0.887 0.881 0.929 0.857 CB 1.639 15 residues pruned to eliminate duplicates M: 12 6.534 1.846 0.313 0.550 0.636 0.455 CB 1.217 7 residues pruned to eliminate duplicates N: 11 14.525 2.014 0.431 0.898 1.000 0.800 CB 1.140 11 residues pruned to eliminate duplicates O: 10 18.762 2.156 0.599 0.907 1.000 0.778 CB 1.289 11 residues pruned to eliminate duplicates P: 13 6.975 1.769 0.612 0.453 0.750 0.500 CB 0.988 Q: 15 28.242 2.257 0.413 0.902 0.929 0.929 CB 1.818 15 residues pruned to eliminate duplicates R: 30 12.885 1.771 0.511 0.372 0.828 0.483 CB 1.240 13 residues pruned to eliminate duplicates S: 18 12.323 1.899 0.646 0.581 0.882 0.647 CB 1.002 T: 10 7.259 1.464 0.367 0.724 1.000 0.556 CB 0.988 8 residues pruned to eliminate duplicates U: 14 18.753 1.916 0.712 0.906 1.000 0.923 CB 1.128 V: 16 22.394 2.047 0.426 0.845 0.867 0.800 CB 1.699 16 residues pruned to eliminate duplicates W: 14 36.547 2.288 0.724 0.891 1.000 0.846 CB 1.846 14 residues pruned to eliminate duplicates 6 1.923 1.374 -0.136 0.382 0.800 0.400 CB 1.027 ? X: 13 14.459 2.006 0.506 0.855 0.917 0.833 CB 1.112 13 residues pruned to eliminate duplicates Y: 17 17.491 1.949 0.564 0.463 0.938 0.500 CB 1.589 16 residues pruned to eliminate duplicates Z: 11 14.572 1.920 0.737 0.896 1.000 0.900 CB 0.991 11 residues pruned to eliminate duplicates Z: 11 13.335 1.963 0.569 0.669 0.900 0.800 CB 1.301 Z: 9 7.416 1.716 0.342 0.538 0.875 0.375 CB 1.254 Z: 15 33.392 2.279 0.547 0.930 1.000 1.000 CB 1.770 15 residues pruned to eliminate duplicates Z: 6 5.658 1.662 0.388 0.500 1.000 1.000 CA 1.096 Z: 15 16.780 1.802 0.749 0.765 1.000 0.714 CB 1.125 Z: 10 12.094 1.965 0.502 0.845 0.889 0.667 CB 1.142 11 residues pruned to eliminate duplicates Z: 11 8.626 1.778 0.227 0.421 0.900 0.700 CB 1.508 11 residues pruned to eliminate duplicates Z: 12 10.703 1.546 0.604 0.689 0.909 0.545 CB 1.204 Z: 16 30.993 2.173 0.580 0.885 1.000 0.867 CB 1.684 16 residues pruned to eliminate duplicates Z: 8 11.280 1.873 0.312 0.750 1.000 0.857 N 1.387 Z: 12 21.102 1.999 0.817 0.836 0.909 0.727 CB 1.442 Z: 6 6.416 1.703 0.252 0.757 0.800 0.800 N 1.338 6 residues pruned to eliminate duplicates Z: 17 11.515 1.962 0.627 0.656 0.938 0.750 CB 0.832 18 residues pruned to eliminate duplicates Z: 10 20.249 2.157 0.590 0.893 1.000 1.000 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 2.136 1.391 0.301 0.275 0.667 0.333 N 0.932 Z: 10 13.715 1.924 0.680 0.844 1.000 0.889 CB 1.052 11 residues pruned to eliminate duplicates Z: 12 23.629 2.011 0.791 0.876 1.000 0.636 CB 1.438 12 residues pruned to eliminate duplicates Z: 10 12.929 1.951 0.349 0.848 1.000 0.778 CB 1.214 10 residues pruned to eliminate duplicates Z: 15 33.507 2.131 0.904 0.873 0.929 0.643 CB 1.731 16 residues pruned to eliminate duplicates Z: 14 20.616 1.850 0.567 0.890 1.000 0.769 CB 1.419 12 residues pruned to eliminate duplicates Z: 12 12.603 1.878 0.832 0.662 1.000 0.636 CB 0.951 Z: 6 2.091 1.959 0.944 0.846 0.800 0.600 CB 0.228 Z: 7 7.298 1.802 0.453 0.560 0.833 0.500 O 1.288 6 -1.231 1.960 0.285 0.833 1.000 0.800 CB-0.164 ? Z: 13 14.732 2.016 0.267 0.894 1.000 1.000 CB 1.194 13 residues pruned to eliminate duplicates Z: 8 4.194 1.718 0.475 0.746 0.857 0.714 CB 0.585 Z: 6 5.744 1.715 0.102 0.576 1.000 0.800 CB 1.264 Z: 13 13.984 1.874 0.554 0.676 0.917 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 8 5.056 1.733 0.539 0.318 0.714 0.429 N 1.227 Z: 12 18.577 1.848 0.445 0.857 1.000 0.727 N 1.546 8 residues pruned to eliminate duplicates Z: 14 8.474 1.768 0.532 0.467 0.769 0.462 N 1.167 Z: 6 7.798 1.684 0.618 0.680 1.000 0.800 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 9.101 1.852 0.588 0.433 1.000 0.600 O 1.482 Z: 12 7.811 1.969 0.549 0.759 0.909 0.636 CB 0.675 10 residues pruned to eliminate duplicates Z: 11 5.418 1.749 0.298 0.877 1.000 0.700 CB 0.548 Z: 12 20.527 2.006 0.639 0.847 1.000 0.818 CB 1.398 12 residues pruned to eliminate duplicates Z: 12 10.149 1.864 0.100 0.676 0.909 0.727 CB 1.396 7 residues pruned to eliminate duplicates Z: 10 10.338 1.885 0.317 0.525 0.889 0.667 N 1.525 10 residues pruned to eliminate duplicates Z: 10 21.075 2.129 0.450 0.917 1.000 1.000 CB 1.607 10 residues pruned to eliminate duplicates Z: 20 15.655 1.890 0.858 0.668 0.895 0.684 CB 0.979 17 residues pruned to eliminate duplicates Z: 6 11.130 2.158 0.337 0.846 1.000 0.800 CB 1.282 6 residues pruned to eliminate duplicates Z: 15 8.255 1.778 0.177 0.465 0.857 0.429 CB 1.274 11 residues pruned to eliminate duplicates Z: 14 11.997 1.780 0.375 0.567 0.923 0.692 N 1.380 Z: 18 16.049 1.709 0.292 0.856 1.000 0.706 CB 1.299 12 residues pruned to eliminate duplicates Z: 10 3.115 1.619 0.683 0.157 0.667 0.222 CB 0.870 Z: 11 13.568 2.065 0.287 0.913 1.000 0.900 CB 1.142 11 residues pruned to eliminate duplicates Z: 22 11.689 1.761 0.513 0.490 0.857 0.476 CB 1.129 15 residues pruned to eliminate duplicates Z: 10 7.424 1.712 0.394 0.309 0.889 0.667 CB 1.442 10 residues pruned to eliminate duplicates Z: 8 6.924 1.885 -0.100 0.580 1.000 0.429 N 1.429 8 residues pruned to eliminate duplicates Z: 15 5.476 1.578 0.212 0.317 0.786 0.500 CB 1.192 Z: 12 9.356 1.773 0.392 0.545 0.818 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 13 11.222 1.755 0.399 0.580 0.917 0.333 N 1.333 13 residues pruned to eliminate duplicates Z: 24 7.508 1.676 0.558 0.335 0.783 0.435 CB 0.917 8 residues pruned to eliminate duplicates Z: 6 2.655 1.709 0.080 0.732 0.800 0.600 CB 0.653 7 residues pruned to eliminate duplicates Z: 10 10.436 1.567 0.669 0.808 0.889 0.444 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 6.476 1.592 0.250 0.468 1.000 0.625 CB 1.189 9 residues pruned to eliminate duplicates Z: 13 19.310 1.895 0.725 0.826 1.000 0.750 CB 1.286 13 residues pruned to eliminate duplicates Z: 6 3.159 1.896 0.241 0.843 0.800 0.600 CB 0.559 6 residues pruned to eliminate duplicates Z: 13 17.829 1.980 0.630 0.922 1.000 1.000 CB 1.122 13 residues pruned to eliminate duplicates Z: 7 5.220 1.657 0.295 0.470 1.000 0.667 CB 1.024 Z: 12 17.219 2.044 0.518 0.878 1.000 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 14 13.595 1.852 0.570 0.886 1.000 0.769 CB 0.935 14 residues pruned to eliminate duplicates Z: 7 5.155 1.378 0.598 0.693 0.833 0.500 N 0.961 Z: 6 5.226 1.702 0.547 0.373 0.800 0.400 N 1.271 Z: 10 19.881 2.174 0.566 0.882 1.000 0.778 CB 1.409 10 residues pruned to eliminate duplicates Z: 6 2.433 1.497 0.549 0.408 0.800 0.600 CB 0.646 Z: 9 6.210 1.478 1.002 0.868 1.000 0.875 CB 0.542 Z: 12 9.704 1.558 0.446 0.700 0.818 0.545 CB 1.323 Z: 10 11.124 1.713 0.436 0.839 0.889 0.778 CB 1.266 10 residues pruned to eliminate duplicates Z: 12 11.184 1.826 0.545 0.402 0.909 0.364 CB 1.456 12 residues pruned to eliminate duplicates Z: 12 10.153 1.872 0.369 0.575 1.000 0.727 CB 1.111 13 residues pruned to eliminate duplicates Z: 12 9.261 1.778 0.915 0.797 0.818 0.364 CB 0.773 12 residues pruned to eliminate duplicates Z: 9 4.297 1.566 0.670 0.368 0.625 0.625 CB 1.071 Z: 7 7.662 1.950 0.188 0.539 1.000 0.833 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 6.615 1.858 0.122 0.581 1.000 0.667 CB 1.199 6 residues pruned to eliminate duplicates Z: 26 13.754 1.792 0.868 0.581 0.840 0.680 CB 0.905 26 residues pruned to eliminate duplicates Z: 8 3.309 1.774 0.080 0.394 0.571 0.429 CB 1.277 Z: 16 11.743 1.936 0.457 0.399 0.867 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 8 2.737 1.442 0.601 0.538 0.571 0.429 CB 0.755 Z: 7 6.447 1.635 1.044 0.853 0.833 0.333 CB 0.698 8 residues pruned to eliminate duplicates Z: 8 3.316 1.930 0.654 0.502 0.429 0.429 N 0.914 8 residues pruned to eliminate duplicates Z: 21 12.221 1.814 0.539 0.378 0.850 0.450 CB 1.311 16 residues pruned to eliminate duplicates Z: 6 8.612 2.093 0.027 0.756 1.000 0.800 CB 1.427 6 residues pruned to eliminate duplicates Z: 6 6.972 1.679 0.235 0.751 1.000 0.600 O 1.202 6 residues pruned to eliminate duplicates Z: 9 3.760 1.393 0.285 0.480 0.875 0.375 CB 0.866 Z: 13 17.594 1.915 0.758 0.728 0.917 0.583 CB 1.340 13 residues pruned to eliminate duplicates Z: 8 5.287 1.839 0.259 0.450 0.857 0.714 CB 1.060 8 residues pruned to eliminate duplicates Z: 6 4.910 1.481 0.495 0.771 0.800 0.600 N 0.975 Z: 12 6.025 1.740 0.108 0.866 0.909 0.636 CB 0.759 11 residues pruned to eliminate duplicates Z: 10 7.038 1.553 0.169 0.773 0.889 0.556 CB 1.142 Z: 14 9.524 1.709 0.532 0.556 0.846 0.385 CB 1.128 18 residues pruned to eliminate duplicates Z: 12 8.450 1.769 0.253 0.814 0.909 0.455 CB 0.962 13 residues pruned to eliminate duplicates Z: 9 4.149 1.625 0.237 0.322 0.875 0.375 CB 1.015 Z: 8 13.744 1.962 0.738 0.724 0.857 0.571 CB 1.452 9 residues pruned to eliminate duplicates Z: 15 6.924 1.617 0.198 0.494 0.786 0.714 CA 1.223 15 residues pruned to eliminate duplicates Z: 10 8.622 1.739 0.573 0.462 0.889 0.556 CB 1.229 10 residues pruned to eliminate duplicates Z: 8 2.350 1.579 0.323 0.132 0.714 0.286 CB 0.942 Z: 8 6.472 1.604 0.629 0.334 0.857 0.857 CB 1.310 6 residues pruned to eliminate duplicates Z: 6 6.398 1.699 0.431 0.426 1.000 0.600 CB 1.270 Z: 10 15.739 2.061 0.450 0.745 1.000 0.889 CB 1.410 11 residues pruned to eliminate duplicates Z: 8 3.627 1.532 0.251 0.465 0.857 0.429 CB 0.864 Z: 11 6.041 1.879 0.260 0.549 0.800 0.700 CB 0.962 11 residues pruned to eliminate duplicates Z: 7 3.593 1.595 0.483 0.476 1.000 0.667 CB 0.635 Z: 8 4.643 1.619 0.301 0.463 0.714 0.571 CB 1.212 8 residues pruned to eliminate duplicates Z: 19 7.480 1.611 0.449 0.383 0.667 0.389 CB 1.283 19 residues pruned to eliminate duplicates Z: 7 4.623 1.752 0.063 0.497 0.833 0.667 CB 1.219 6 1.883 1.573 0.419 0.486 0.600 0.600 CB 0.638 ? Z: 7 6.633 1.735 0.823 0.274 0.833 0.333 CB 1.328 7 residues pruned to eliminate duplicates Z: 11 6.638 1.806 0.330 0.443 0.700 0.600 CB 1.325 11 residues pruned to eliminate duplicates Z: 10 13.592 1.873 0.549 0.931 1.000 1.000 CB 1.091 10 residues pruned to eliminate duplicates Z: 13 7.233 1.615 0.305 0.552 0.750 0.500 O 1.256 12 residues pruned to eliminate duplicates Z: 9 2.154 1.591 0.319 0.563 0.750 0.500 CB 0.455 Z: 11 6.461 1.850 0.570 0.482 0.700 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 6 3.568 1.631 0.244 0.598 0.600 0.600 N 1.194 Z: 12 13.482 1.884 0.448 0.528 0.909 0.545 N 1.594 12 residues pruned to eliminate duplicates 6 1.172 1.909 0.674 0.503 0.600 0.400 CB 0.273 ? Z: 7 4.644 1.817 0.398 0.625 0.833 0.833 CB 0.797 Z: 17 12.047 1.992 0.109 0.480 1.000 0.500 CB 1.391 17 residues pruned to eliminate duplicates Z: 14 6.809 1.574 0.378 0.517 0.846 0.615 CB 1.012 14 residues pruned to eliminate duplicates Z: 7 8.410 1.844 0.142 0.579 1.000 0.333 CB 1.511 Z: 8 5.099 1.855 0.604 0.896 1.000 0.857 CB 0.464 8 residues pruned to eliminate duplicates Z: 12 10.782 1.720 0.338 0.808 0.909 0.818 CB 1.189 12 residues pruned to eliminate duplicates Z: 7 7.756 1.690 0.563 0.694 0.833 0.667 O 1.204 Z: 15 8.074 1.804 0.534 0.420 0.857 0.429 CB 0.989 21 residues pruned to eliminate duplicates Z: 13 17.655 1.837 0.585 0.890 0.917 0.833 CB 1.373 13 residues pruned to eliminate duplicates Z: 13 10.573 1.788 0.377 0.563 0.917 0.667 N 1.272 13 residues pruned to eliminate duplicates Z: 9 6.509 1.739 0.177 0.611 0.875 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 11 5.112 1.697 0.374 0.570 0.900 0.700 CB 0.720 11 residues pruned to eliminate duplicates Z: 15 29.792 2.257 0.582 0.878 0.929 0.786 CB 1.743 15 residues pruned to eliminate duplicates Z: 20 6.873 1.615 0.337 0.349 0.789 0.368 CB 1.090 20 residues pruned to eliminate duplicates Z: 11 8.671 1.612 0.774 0.604 0.900 0.800 CB 0.965 11 residues pruned to eliminate duplicates Z: 6 6.825 1.775 0.294 0.472 1.000 0.800 O 1.368 Z: 12 17.640 1.849 0.800 0.750 0.909 0.818 CB 1.407 18 residues pruned to eliminate duplicates Z: 6 2.649 1.453 0.431 0.420 0.600 0.400 N 1.032 4 residues pruned to eliminate duplicates Z: 7 13.668 1.813 0.829 0.859 0.833 0.833 CA 1.485 6 residues pruned to eliminate duplicates Z: 9 5.002 1.488 0.344 0.873 1.000 1.000 CB 0.644 Z: 22 9.531 1.640 0.598 0.307 0.762 0.333 CB 1.291 23 residues pruned to eliminate duplicates Z: 12 9.956 1.784 0.615 0.645 0.818 0.545 CB 1.112 11 residues pruned to eliminate duplicates Z: 7 2.640 1.734 0.867 0.095 0.500 0.333 CB 1.119 7 residues pruned to eliminate duplicates Z: 18 12.161 1.868 0.341 0.631 0.941 0.588 CB 1.105 18 residues pruned to eliminate duplicates Z: 7 5.969 1.720 0.315 0.517 1.000 0.833 CB 1.060 Z: 6 4.328 1.661 0.398 0.669 0.800 0.800 CB 0.891 Z: 11 5.717 1.547 0.275 0.596 1.000 0.500 CB 0.837 11 residues pruned to eliminate duplicates Z: 12 4.934 1.732 0.173 0.319 0.727 0.364 N 1.229 12 residues pruned to eliminate duplicates Z: 19 20.028 1.856 0.761 0.893 0.944 0.722 CB 1.098 15 residues pruned to eliminate duplicates Z: 16 8.157 1.877 0.240 0.472 0.867 0.533 CB 1.075 16 residues pruned to eliminate duplicates Z: 12 10.289 1.742 0.209 0.572 1.000 0.545 N 1.374 14 residues pruned to eliminate duplicates Z: 8 3.017 1.385 0.836 0.252 0.571 0.143 CB 1.043 Z: 18 10.443 1.785 0.345 0.518 0.941 0.588 CB 1.101 11 residues pruned to eliminate duplicates Z: 9 6.602 1.582 0.405 0.378 1.000 0.375 N 1.195 Z: 7 3.136 1.474 0.348 0.285 0.833 0.333 O 0.985 Z: 7 3.156 1.413 -0.085 0.713 0.833 0.833 CB 0.986 Z: 7 4.047 1.560 0.081 0.339 1.000 0.333 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 2.370 1.615 -0.111 0.367 0.750 0.625 CB 0.897 Z: 7 8.988 1.756 0.458 0.739 0.833 0.500 O 1.388 7 residues pruned to eliminate duplicates Z: 15 6.294 1.633 0.441 0.207 0.786 0.500 CB 1.287 17 residues pruned to eliminate duplicates Z: 10 10.644 1.766 0.462 0.747 0.889 0.667 N 1.239 14 residues pruned to eliminate duplicates Z: 7 4.114 1.508 0.270 0.554 0.833 0.667 CB 0.998 Z: 12 12.522 1.778 0.368 0.871 1.000 0.636 CB 1.132 12 residues pruned to eliminate duplicates Z: 11 12.753 1.809 0.631 0.880 1.000 0.700 CB 0.990 11 residues pruned to eliminate duplicates Z: 9 5.213 1.308 0.604 0.603 0.875 0.625 CB 0.910 Z: 17 17.865 1.875 0.835 0.875 0.938 0.875 CB 1.007 17 residues pruned to eliminate duplicates Z: 10 4.785 1.436 0.655 0.392 0.667 0.444 N 1.129 Z: 11 3.709 1.503 0.541 0.229 0.700 0.200 CB 0.992 Z: 9 3.536 1.280 0.623 0.169 0.875 0.750 C 1.028 6 residues pruned to eliminate duplicates Z: 12 6.858 1.485 0.453 0.781 0.909 0.727 CB 0.823 11 residues pruned to eliminate duplicates Z: 7 10.224 1.645 0.798 0.671 1.000 0.333 CB 1.205 7 residues pruned to eliminate duplicates Z: 8 3.094 1.586 0.211 0.325 0.714 0.286 CB 1.033 Z: 10 16.779 2.056 0.726 0.730 1.000 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 6 9.317 1.811 0.588 0.847 1.000 0.800 CB 1.075 6 residues pruned to eliminate duplicates Z: 21 15.124 1.867 0.787 0.665 0.950 0.800 CB 0.916 21 residues pruned to eliminate duplicates Z: 7 7.553 1.517 0.829 0.566 1.000 0.667 CB 1.043 Z: 10 2.072 1.417 0.101 0.315 0.667 0.222 CB 0.815 Z: 12 6.289 1.628 0.476 0.519 0.818 0.636 CB 0.947 12 residues pruned to eliminate duplicates Z: 10 5.463 1.605 0.320 0.471 0.889 0.778 CB 0.996 10 residues pruned to eliminate duplicates Z: 6 4.325 1.365 0.368 0.757 0.800 0.600 O 1.030 Z: 12 7.542 1.574 0.691 0.478 0.727 0.455 CB 1.201 12 residues pruned to eliminate duplicates Z: 12 2.511 1.419 0.329 0.209 0.545 0.455 CB 1.038 Z: 6 5.468 1.286 0.554 0.743 1.000 0.600 CB 0.984 Z: 9 4.226 1.449 0.341 0.393 0.750 0.500 CA 1.148 9 residues pruned to eliminate duplicates Z: 14 12.271 1.860 0.417 0.881 0.923 0.923 CB 1.013 14 residues pruned to eliminate duplicates Z: 7 3.544 1.226 0.377 0.825 0.833 0.833 CA 0.776 Z: 11 8.662 1.586 0.290 0.744 1.000 0.700 CB 1.077 10 residues pruned to eliminate duplicates Z: 10 2.886 1.500 0.048 0.433 0.778 0.444 CB 0.843 10 residues pruned to eliminate duplicates 6 1.889 1.446 0.477 0.133 0.600 0.400 CB 1.042 ? Z: 17 15.914 1.819 0.584 0.668 0.812 0.625 CB 1.455 15 residues pruned to eliminate duplicates Z: 14 31.376 1.974 0.994 0.837 1.000 0.923 CB 1.653 14 residues pruned to eliminate duplicates Z: 7 5.326 1.517 0.590 0.813 0.833 0.833 CB 0.823 Z: 6 5.135 1.547 1.371 0.361 0.600 0.400 CA 1.211 Z: 18 8.771 1.722 0.660 0.431 0.765 0.471 CB 1.045 18 residues pruned to eliminate duplicates Z: 6 4.084 1.463 0.456 0.475 0.800 0.200 CA 1.099 6 residues pruned to eliminate duplicates Z: 11 8.617 1.708 0.606 0.752 1.000 0.800 CB 0.794 11 residues pruned to eliminate duplicates Z: 10 9.881 1.598 0.595 0.793 0.889 0.667 N 1.124 10 residues pruned to eliminate duplicates Z: 8 2.025 1.286 0.381 0.224 0.571 0.429 CB 1.042 Z: 9 3.000 1.584 -0.347 0.539 1.000 0.625 CB 0.988 8 residues pruned to eliminate duplicates Z: 7 4.493 1.605 0.831 0.786 1.000 0.833 CB 0.485 7 residues pruned to eliminate duplicates Z: 12 6.889 1.742 0.337 0.471 0.818 0.636 CB 1.123 12 residues pruned to eliminate duplicates Z: 15 9.498 1.661 0.593 0.617 0.929 0.857 CB 0.925 7 residues pruned to eliminate duplicates Z: 8 6.579 1.586 0.301 0.821 1.000 0.857 CB 0.912 8 residues pruned to eliminate duplicates Z: 13 8.495 1.764 0.339 0.460 0.833 0.417 CB 1.298 13 residues pruned to eliminate duplicates 6 0.756 1.254 0.156 0.528 0.600 0.600 N 0.378 ? Using tripeptides from previous cycle as seeds Z: 11 12.565 1.980 0.389 0.650 1.000 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 10 13.121 2.088 0.418 0.734 1.000 0.889 CB 1.197 10 residues pruned to eliminate duplicates Z: 13 13.952 1.978 0.479 0.596 0.917 0.917 CB 1.370 17 residues pruned to eliminate duplicates Z: 6 3.979 1.352 0.659 0.393 1.000 0.800 CB 0.889 6 residues pruned to eliminate duplicates Z: 13 4.284 1.575 0.318 0.343 0.833 0.417 CB 0.848 13 residues pruned to eliminate duplicates Z: 11 4.717 1.478 0.308 0.361 0.900 0.400 CB 0.995 Z: 7 4.170 1.225 0.728 0.430 1.000 0.667 N 0.865 6 residues pruned to eliminate duplicates Z: 16 29.759 2.191 0.500 0.913 0.933 0.933 CB 1.772 16 residues pruned to eliminate duplicates Z: 16 25.641 2.130 0.486 0.879 0.867 0.867 CB 1.750 16 residues pruned to eliminate duplicates Z: 13 17.518 2.109 0.733 0.575 0.750 0.583 CB 1.715 13 residues pruned to eliminate duplicates Z: 24 17.289 2.000 0.495 0.564 0.870 0.783 CB 1.304 24 residues pruned to eliminate duplicates Z: 15 29.843 2.178 0.823 0.791 0.929 0.929 CB 1.676 15 residues pruned to eliminate duplicates Z: 15 27.871 2.226 0.727 0.782 0.929 0.643 CB 1.627 15 residues pruned to eliminate duplicates Z: 14 29.075 2.259 0.770 0.830 0.923 0.923 CB 1.643 15 residues pruned to eliminate duplicates Z: 15 35.579 2.269 0.735 0.904 0.929 0.857 CB 1.852 15 residues pruned to eliminate duplicates Z: 18 24.544 2.107 0.653 0.705 0.882 0.647 CB 1.607 17 residues pruned to eliminate duplicates Z: 16 37.408 2.145 0.799 0.908 1.000 0.800 CB 1.778 16 residues pruned to eliminate duplicates Z: 15 38.968 2.270 0.895 0.896 1.000 0.786 CB 1.735 15 residues pruned to eliminate duplicates Z: 15 29.722 2.238 0.722 0.841 0.929 0.714 CB 1.655 15 residues pruned to eliminate duplicates Z: 15 36.268 2.274 0.640 0.902 1.000 0.786 CB 1.855 15 residues pruned to eliminate duplicates Z: 16 33.854 2.197 0.718 0.848 0.933 0.800 CB 1.841 16 residues pruned to eliminate duplicates Z: 13 3.928 1.522 0.465 0.303 0.667 0.417 N 0.950 13 residues pruned to eliminate duplicates Z: 12 7.279 1.603 0.209 0.591 0.909 0.818 CB 1.142 11 residues pruned to eliminate duplicates Z: 6 3.121 1.531 0.262 0.376 0.800 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 20 16.773 1.831 0.924 0.615 0.947 0.579 CB 1.034 20 residues pruned to eliminate duplicates Z: 6 3.603 1.259 1.005 0.353 0.800 0.600 N 0.936 Z: 18 20.827 1.832 0.762 0.666 0.941 0.647 CB 1.427 18 residues pruned to eliminate duplicates Z: 18 19.668 1.714 0.808 0.696 1.000 0.647 CB 1.288 18 residues pruned to eliminate duplicates Z: 17 18.978 1.818 0.666 0.690 0.875 0.500 CB 1.504 17 residues pruned to eliminate duplicates Z: 17 21.036 1.817 0.861 0.755 0.938 0.562 CB 1.322 16 residues pruned to eliminate duplicates Z: 15 16.306 1.701 0.629 0.701 1.000 0.357 N 1.309 14 residues pruned to eliminate duplicates Z: 18 20.116 1.792 0.676 0.718 0.941 0.647 N 1.417 18 residues pruned to eliminate duplicates Z: 13 18.266 1.905 0.737 0.750 0.917 0.583 CB 1.391 14 residues pruned to eliminate duplicates Z: 12 17.530 1.970 0.793 0.685 0.909 0.455 CB 1.388 12 residues pruned to eliminate duplicates Z: 14 12.485 1.878 0.592 0.534 0.769 0.462 CB 1.457 14 residues pruned to eliminate duplicates Z: 14 15.747 1.912 0.911 0.600 0.769 0.538 N 1.413 13 residues pruned to eliminate duplicates Z: 13 15.516 1.931 0.746 0.639 0.833 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 15 13.869 1.780 0.765 0.489 0.786 0.571 N 1.519 14 residues pruned to eliminate duplicates Z: 12 19.714 2.000 0.819 0.674 0.909 0.727 N 1.530 14 residues pruned to eliminate duplicates Z: 12 18.329 1.912 0.780 0.757 0.909 0.818 CB 1.421 13 residues pruned to eliminate duplicates Z: 14 13.865 1.795 0.438 0.703 1.000 0.692 CB 1.238 13 residues pruned to eliminate duplicates Z: 10 3.367 1.572 0.019 0.416 0.778 0.556 CB 0.984 Z: 6 5.268 1.355 0.383 0.618 1.000 0.400 CB 1.125 7 residues pruned to eliminate duplicates Z: 12 9.832 1.679 0.289 0.599 1.000 0.636 CB 1.246 19 residues pruned to eliminate duplicates Z: 9 7.286 1.676 0.433 0.637 1.000 0.875 CB 0.944 9 residues pruned to eliminate duplicates Z: 16 4.512 1.589 0.049 0.227 0.933 0.200 CB 1.029 16 residues pruned to eliminate duplicates Z: 14 9.702 1.656 0.424 0.513 0.923 0.385 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 7.141 1.590 0.066 0.761 0.909 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 12 4.700 1.653 0.301 0.250 0.818 0.273 CB 1.073 12 residues pruned to eliminate duplicates Z: 11 8.812 1.645 0.449 0.528 0.900 0.500 CB 1.263 11 residues pruned to eliminate duplicates Z: 8 3.590 1.529 0.413 0.305 0.714 0.429 N 1.092 8 residues pruned to eliminate duplicates Z: 11 9.204 1.692 0.342 0.662 0.900 0.600 CB 1.225 15 residues pruned to eliminate duplicates Z: 10 10.802 1.652 0.380 0.867 1.000 0.889 CB 1.155 10 residues pruned to eliminate duplicates Z: 17 9.895 1.592 0.292 0.558 1.000 0.438 CB 1.136 17 residues pruned to eliminate duplicates 6 1.782 1.424 0.627 0.386 0.800 0.600 CB 0.486 ? Z: 7 4.674 1.320 1.202 0.459 0.667 0.333 CB 1.027 6 residues pruned to eliminate duplicates Z: 6 5.398 1.437 1.227 0.790 0.800 0.600 N 0.731 6 residues pruned to eliminate duplicates Z: 8 3.883 1.481 0.439 0.382 0.857 0.143 CB 0.911 7 residues pruned to eliminate duplicates Z: 12 17.969 1.719 0.920 0.858 0.909 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 16 14.239 1.868 0.617 0.501 0.867 0.400 N 1.403 15 residues pruned to eliminate duplicates Z: 8 12.278 1.676 0.960 0.883 0.857 0.714 CA 1.192 8 residues pruned to eliminate duplicates Z: 13 12.776 1.890 0.446 0.539 0.917 0.333 N 1.416 13 residues pruned to eliminate duplicates Z: 13 10.173 1.839 0.226 0.515 0.917 0.583 CB 1.400 9 residues pruned to eliminate duplicates Z: 9 10.897 1.759 0.624 0.774 0.875 0.875 N 1.210 9 residues pruned to eliminate duplicates Z: 11 8.163 1.865 0.270 0.320 1.000 0.700 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 8.066 1.719 0.386 0.700 1.000 0.500 N 0.997 9 residues pruned to eliminate duplicates Z: 12 9.432 1.851 0.463 0.408 0.909 0.545 N 1.271 13 residues pruned to eliminate duplicates Z: 12 13.448 1.737 0.697 0.638 0.909 0.818 N 1.330 12 residues pruned to eliminate duplicates Z: 13 9.257 1.819 0.474 0.485 0.917 0.333 N 1.104 12 residues pruned to eliminate duplicates Z: 13 10.350 1.751 0.535 0.849 0.917 0.417 CB 0.899 13 residues pruned to eliminate duplicates Z: 11 9.381 1.752 0.430 0.664 0.900 0.400 CB 1.129 11 residues pruned to eliminate duplicates Z: 11 6.655 1.790 0.284 0.691 0.900 0.500 CB 0.854 11 residues pruned to eliminate duplicates Z: 16 10.217 1.705 0.525 0.711 0.933 0.533 CB 0.897 16 residues pruned to eliminate duplicates Z: 9 8.922 1.802 0.518 0.617 0.875 0.625 CB 1.180 9 residues pruned to eliminate duplicates Z: 9 7.853 1.859 0.580 0.732 0.750 0.500 CB 1.023 9 residues pruned to eliminate duplicates Z: 11 12.386 1.886 0.681 0.853 1.000 0.600 CB 0.913 12 residues pruned to eliminate duplicates Z: 12 12.686 1.857 0.766 0.861 0.909 0.727 CB 0.943 12 residues pruned to eliminate duplicates Z: 11 14.275 1.859 0.811 0.833 1.000 0.800 CB 1.006 11 residues pruned to eliminate duplicates Z: 11 15.516 1.857 0.808 0.808 1.000 0.600 CB 1.117 13 residues pruned to eliminate duplicates Z: 13 13.765 1.820 0.636 0.852 0.917 0.583 CB 1.078 12 residues pruned to eliminate duplicates Z: 12 12.551 1.846 0.498 0.844 1.000 0.455 CB 1.018 12 residues pruned to eliminate duplicates Z: 6 5.232 1.606 0.187 0.487 1.000 0.800 CB 1.244 6 residues pruned to eliminate duplicates Z: 17 15.832 1.950 0.569 0.688 0.875 0.625 CB 1.244 25 residues pruned to eliminate duplicates Z: 19 11.495 1.798 0.277 0.608 0.833 0.667 CB 1.278 19 residues pruned to eliminate duplicates Z: 18 16.344 1.919 0.581 0.640 0.882 0.765 CB 1.299 18 residues pruned to eliminate duplicates Z: 16 12.562 1.902 0.709 0.579 0.733 0.600 CB 1.261 16 residues pruned to eliminate duplicates Z: 15 18.254 1.827 0.614 0.694 1.000 0.643 N 1.385 15 residues pruned to eliminate duplicates Z: 11 22.914 2.125 0.834 0.852 1.000 0.700 CB 1.375 12 residues pruned to eliminate duplicates Z: 11 17.807 2.081 0.506 0.822 1.000 0.800 CB 1.359 11 residues pruned to eliminate duplicates Z: 15 14.808 1.848 0.600 0.627 0.857 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 12 21.792 2.034 0.651 0.800 1.000 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 18 15.939 1.933 0.689 0.559 0.824 0.647 CB 1.358 18 residues pruned to eliminate duplicates Z: 15 13.685 1.907 0.427 0.641 0.929 0.571 CB 1.269 15 residues pruned to eliminate duplicates Z: 11 22.022 2.105 0.818 0.877 1.000 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 20 13.699 1.795 0.632 0.575 0.789 0.526 CB 1.264 20 residues pruned to eliminate duplicates Z: 11 11.784 1.861 0.839 0.537 0.800 0.600 CB 1.312 20 residues pruned to eliminate duplicates Z: 7 8.679 1.654 0.750 0.454 1.000 0.500 CB 1.283 7 residues pruned to eliminate duplicates Z: 11 7.644 1.845 0.585 0.458 0.700 0.600 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 5.904 1.836 0.275 0.437 0.818 0.364 CB 0.992 12 residues pruned to eliminate duplicates Z: 21 15.334 1.908 0.420 0.481 0.950 0.650 N 1.359 24 residues pruned to eliminate duplicates Z: 6 3.179 1.516 0.229 0.273 1.000 0.400 CB 0.987 6 residues pruned to eliminate duplicates Z: 11 12.030 1.904 0.376 0.530 1.000 0.600 N 1.410 11 residues pruned to eliminate duplicates Z: 11 14.013 1.885 0.511 0.528 1.000 0.600 N 1.514 11 residues pruned to eliminate duplicates Z: 20 20.318 1.937 0.595 0.577 0.947 0.737 CB 1.479 21 residues pruned to eliminate duplicates Z: 6 3.441 1.520 0.591 0.233 1.000 0.400 N 0.868 Z: 11 8.346 1.780 0.274 0.568 0.900 0.600 N 1.211 17 residues pruned to eliminate duplicates Z: 21 10.578 1.909 0.384 0.547 0.750 0.500 CB 1.140 13 residues pruned to eliminate duplicates Z: 18 16.624 1.874 0.362 0.900 1.000 1.000 CB 1.128 18 residues pruned to eliminate duplicates Z: 15 12.329 2.012 0.463 0.785 0.714 0.571 CB 1.219 15 residues pruned to eliminate duplicates Z: 21 10.754 1.939 0.355 0.525 0.750 0.500 CB 1.190 21 residues pruned to eliminate duplicates Z: 14 14.952 1.888 0.483 0.861 1.000 0.769 CB 1.088 14 residues pruned to eliminate duplicates Z: 20 15.219 1.985 0.465 0.760 0.895 0.684 CB 1.065 20 residues pruned to eliminate duplicates Z: 19 17.377 2.033 0.513 0.699 0.944 0.722 CB 1.176 19 residues pruned to eliminate duplicates Z: 19 17.644 2.023 0.687 0.712 0.889 0.667 CB 1.132 19 residues pruned to eliminate duplicates Z: 19 20.324 1.985 0.767 0.750 0.944 0.778 CB 1.157 19 residues pruned to eliminate duplicates Z: 26 18.411 1.921 0.762 0.606 0.880 0.640 CB 1.118 26 residues pruned to eliminate duplicates Z: 25 21.108 1.977 0.748 0.689 0.875 0.667 CB 1.198 25 residues pruned to eliminate duplicates Z: 17 18.328 1.861 0.748 0.868 0.938 0.688 CB 1.099 17 residues pruned to eliminate duplicates Z: 25 16.894 1.899 0.593 0.659 0.917 0.750 CB 1.073 25 residues pruned to eliminate duplicates Z: 44 19.168 1.723 0.747 0.561 0.907 0.558 CB 1.010 31 residues pruned to eliminate duplicates Z: 18 18.156 1.884 0.628 0.850 1.000 0.706 CB 1.064 18 residues pruned to eliminate duplicates Z: 24 19.173 1.942 0.580 0.767 1.000 0.739 CB 1.028 24 residues pruned to eliminate duplicates Z: 10 3.883 1.567 0.010 0.372 0.889 0.556 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 4.153 1.547 0.540 0.246 0.778 0.333 CB 1.002 10 residues pruned to eliminate duplicates Z: 8 2.890 1.638 0.392 0.381 0.714 0.571 CB 0.761 8 residues pruned to eliminate duplicates Z: 7 2.670 1.608 0.204 0.399 0.833 0.500 CB 0.751 Z: 13 11.336 1.802 0.551 0.882 0.917 0.833 CB 0.924 20 residues pruned to eliminate duplicates Z: 12 14.794 1.873 0.543 0.903 1.000 0.818 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 14.568 2.059 0.691 0.816 0.889 0.556 CB 1.193 10 residues pruned to eliminate duplicates Z: 7 8.154 2.093 0.231 0.755 0.833 0.833 CB 1.236 7 residues pruned to eliminate duplicates Z: 12 11.729 1.904 0.804 0.662 0.818 0.636 CB 1.083 12 residues pruned to eliminate duplicates Z: 10 7.615 1.786 0.639 0.537 0.667 0.444 CB 1.255 10 residues pruned to eliminate duplicates Z: 8 10.111 2.112 0.553 0.787 0.857 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 9 8.891 1.944 0.412 0.441 0.875 0.250 CB 1.391 9 residues pruned to eliminate duplicates Z: 9 6.570 1.890 0.537 0.413 0.750 0.500 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 8.794 1.935 0.418 0.454 0.778 0.667 CB 1.440 10 residues pruned to eliminate duplicates Z: 22 14.913 1.708 0.690 0.429 0.905 0.381 CB 1.341 30 residues pruned to eliminate duplicates Z: 11 7.817 1.722 0.094 0.735 0.800 0.500 CB 1.327 11 residues pruned to eliminate duplicates Z: 7 3.892 1.621 0.226 0.228 0.833 0.167 N 1.317 Z: 8 9.421 1.809 0.596 0.683 0.857 0.429 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 5.954 1.549 0.215 0.688 0.818 0.545 CB 0.982 12 residues pruned to eliminate duplicates Z: 9 6.556 1.623 0.539 0.488 0.875 0.500 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 5.393 1.836 0.654 0.746 0.800 0.400 CB 0.797 6 residues pruned to eliminate duplicates Z: 11 16.188 2.152 0.394 0.821 0.800 0.700 CB 1.615 11 residues pruned to eliminate duplicates Z: 11 14.257 1.985 0.276 0.871 1.000 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 12 15.964 2.016 0.457 0.759 0.909 0.727 CB 1.432 12 residues pruned to eliminate duplicates Z: 12 16.126 1.982 0.551 0.739 0.909 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 13 11.865 1.946 0.447 0.665 0.833 0.417 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 14.822 1.960 0.481 0.672 0.917 0.500 CB 1.373 13 residues pruned to eliminate duplicates Z: 10 3.721 1.603 0.562 0.304 0.444 0.333 CB 1.386 10 residues pruned to eliminate duplicates Z: 11 13.510 2.077 0.345 0.821 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 18 13.704 1.965 0.538 0.410 0.824 0.588 CB 1.467 16 residues pruned to eliminate duplicates Z: 6 4.331 1.669 0.262 0.457 1.000 0.600 CA 0.961 6 residues pruned to eliminate duplicates Z: 16 14.665 2.019 0.329 0.522 1.000 0.800 CB 1.380 16 residues pruned to eliminate duplicates Z: 15 15.223 2.019 0.338 0.571 1.000 0.571 CB 1.406 17 residues pruned to eliminate duplicates Z: 8 8.255 1.655 0.539 0.450 1.000 0.857 CB 1.289 8 residues pruned to eliminate duplicates Z: 15 13.785 2.051 0.553 0.341 0.929 0.571 CB 1.482 15 residues pruned to eliminate duplicates Z: 26 12.460 1.870 0.396 0.432 0.920 0.680 CB 1.114 26 residues pruned to eliminate duplicates Z: 13 13.361 2.101 0.269 0.431 1.000 0.500 CB 1.555 13 residues pruned to eliminate duplicates Z: 24 11.540 1.871 0.471 0.380 0.826 0.435 CB 1.203 24 residues pruned to eliminate duplicates Z: 18 10.492 1.954 0.333 0.405 0.824 0.529 CB 1.312 18 residues pruned to eliminate duplicates Z: 19 11.940 1.917 0.424 0.419 0.889 0.556 CB 1.263 19 residues pruned to eliminate duplicates Z: 24 16.548 1.976 0.471 0.437 0.913 0.522 CB 1.388 21 residues pruned to eliminate duplicates Z: 9 5.164 1.623 0.725 0.532 0.750 0.500 CB 0.842 9 residues pruned to eliminate duplicates Z: 10 6.385 1.752 0.301 0.466 0.889 0.444 CB 1.088 10 residues pruned to eliminate duplicates Z: 27 15.191 1.901 0.499 0.425 0.923 0.654 CB 1.224 27 residues pruned to eliminate duplicates Z: 10 3.895 1.630 0.635 0.396 0.667 0.444 CB 0.816 10 residues pruned to eliminate duplicates Z: 16 6.683 1.728 0.421 0.378 0.800 0.533 CB 1.000 19 residues pruned to eliminate duplicates Z: 7 4.295 1.707 0.074 0.492 1.000 0.167 CB 0.965 7 residues pruned to eliminate duplicates Z: 24 13.909 1.757 0.495 0.380 0.870 0.348 CB 1.442 24 residues pruned to eliminate duplicates Z: 24 11.867 1.865 0.420 0.390 0.783 0.391 CB 1.341 24 residues pruned to eliminate duplicates Z: 13 12.181 1.799 0.729 0.524 0.833 0.500 CB 1.324 13 residues pruned to eliminate duplicates Z: 11 12.398 1.816 0.594 0.638 0.900 0.700 CB 1.322 11 residues pruned to eliminate duplicates Z: 17 13.531 1.838 0.582 0.368 0.875 0.312 CB 1.531 17 residues pruned to eliminate duplicates Z: 21 13.589 1.779 0.533 0.442 0.950 0.500 CB 1.245 21 residues pruned to eliminate duplicates Z: 21 9.801 1.781 0.411 0.394 0.750 0.300 CB 1.301 21 residues pruned to eliminate duplicates Z: 15 14.122 1.866 0.585 0.473 1.000 0.429 CB 1.311 15 residues pruned to eliminate duplicates Z: 26 15.395 1.793 0.661 0.349 0.920 0.440 CB 1.324 26 residues pruned to eliminate duplicates Z: 7 4.445 1.846 0.197 0.263 0.833 0.167 CB 1.292 Z: 6 3.174 1.605 -0.044 0.409 0.800 0.200 N 1.272 4 residues pruned to eliminate duplicates Z: 6 2.953 1.411 0.298 0.575 0.600 0.600 CA 1.118 Z: 11 8.821 1.718 0.383 0.644 0.800 0.500 O 1.283 11 residues pruned to eliminate duplicates Z: 13 13.170 1.758 0.643 0.760 0.917 0.583 CB 1.140 13 residues pruned to eliminate duplicates Z: 11 8.655 1.801 0.514 0.573 0.900 0.400 CB 1.040 11 residues pruned to eliminate duplicates Z: 12 10.071 1.814 0.500 0.676 0.818 0.455 CB 1.160 12 residues pruned to eliminate duplicates Z: 13 14.743 1.786 0.552 0.823 0.917 0.750 CB 1.266 13 residues pruned to eliminate duplicates Z: 11 7.859 1.871 0.143 0.531 0.800 0.300 CB 1.408 11 residues pruned to eliminate duplicates Z: 8 2.909 1.388 0.624 0.071 0.857 0.429 N 0.996 Z: 17 12.502 1.533 0.593 0.776 1.000 0.812 CB 1.003 26 residues pruned to eliminate duplicates Z: 9 13.032 1.712 0.601 0.898 0.875 0.625 CB 1.375 9 residues pruned to eliminate duplicates Z: 13 12.470 1.746 0.760 0.523 0.833 0.417 N 1.374 13 residues pruned to eliminate duplicates Z: 6 6.926 1.779 0.239 0.814 1.000 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 12 16.576 1.771 0.903 0.662 0.909 0.818 N 1.403 12 residues pruned to eliminate duplicates Z: 15 12.235 1.736 0.616 0.546 0.857 0.643 N 1.301 15 residues pruned to eliminate duplicates Z: 13 12.872 1.756 0.951 0.659 0.833 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 26 18.831 1.665 0.508 0.656 1.000 0.600 CB 1.297 25 residues pruned to eliminate duplicates Z: 15 17.478 1.692 0.614 0.900 1.000 1.000 CB 1.222 18 residues pruned to eliminate duplicates Z: 13 14.538 1.628 0.612 0.890 0.917 0.833 CB 1.256 13 residues pruned to eliminate duplicates Z: 8 6.210 1.525 0.677 0.571 0.857 0.286 CA 1.000 8 residues pruned to eliminate duplicates Z: 6 5.282 1.458 0.641 0.601 1.000 0.400 CB 0.897 6 residues pruned to eliminate duplicates Z: 12 9.133 1.806 0.110 0.524 0.909 0.636 CA 1.475 12 residues pruned to eliminate duplicates Z: 18 5.865 1.691 0.086 0.342 0.706 0.353 N 1.303 18 residues pruned to eliminate duplicates Z: 14 8.190 1.795 0.108 0.489 0.846 0.538 N 1.365 14 residues pruned to eliminate duplicates Z: 20 12.187 1.757 0.307 0.547 0.895 0.579 N 1.300 20 residues pruned to eliminate duplicates Z: 15 8.921 1.824 0.175 0.554 0.786 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 14 12.074 1.771 0.418 0.583 0.923 0.692 N 1.335 14 residues pruned to eliminate duplicates Z: 14 5.884 1.729 0.221 0.354 0.692 0.231 N 1.308 14 residues pruned to eliminate duplicates Z: 9 9.456 1.877 0.454 0.496 0.875 0.500 CB 1.406 9 residues pruned to eliminate duplicates Z: 15 10.498 1.822 0.288 0.513 0.929 0.500 N 1.270 15 residues pruned to eliminate duplicates Z: 23 10.684 1.747 0.196 0.494 0.864 0.545 CB 1.270 23 residues pruned to eliminate duplicates Z: 20 9.768 1.745 0.299 0.420 0.842 0.421 CB 1.277 20 residues pruned to eliminate duplicates Z: 16 9.283 1.797 0.157 0.523 0.867 0.600 N 1.301 16 residues pruned to eliminate duplicates 344 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 6 E: 6 F: 6 G: 6 H: 7 I: 7 J: 9 K: 8 L: 16 M: 8 N: 18 O: 19 P: 17 Q: 12 R: 13 S: 13 T: 43 U: 12 V: 12 W: 10 X: 49 Y: 25 CC for partial structure against native data = 24.76 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.509, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.695, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.697, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.697, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.696, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2541 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 35.691 2.224 0.635 0.919 1.000 0.846 CB 1.919 B: 14 30.824 2.224 0.433 0.905 1.000 0.923 CB 1.910 14 residues pruned to eliminate duplicates C: 12 15.900 1.970 0.860 0.894 1.000 0.455 CB 0.939 D: 8 4.083 1.902 0.162 0.309 0.714 0.429 CB 1.209 E: 7 6.823 1.727 0.360 0.784 0.833 0.833 N 1.109 F: 12 15.967 2.014 0.271 0.895 1.000 0.818 CB 1.348 12 residues pruned to eliminate duplicates G: 17 8.709 1.738 0.555 0.380 0.750 0.500 CB 1.221 8 residues pruned to eliminate duplicates H: 10 22.299 2.230 0.615 0.925 1.000 1.000 CB 1.448 11 residues pruned to eliminate duplicates I: 12 15.897 2.074 0.564 0.897 0.909 0.818 CB 1.164 12 residues pruned to eliminate duplicates J: 15 15.566 2.063 0.495 0.532 0.857 0.786 CB 1.525 6 residues pruned to eliminate duplicates K: 12 5.044 1.811 0.476 0.378 0.545 0.364 CB 1.188 L: 11 17.468 2.108 0.353 0.900 0.900 0.800 CB 1.537 11 residues pruned to eliminate duplicates M: 15 13.592 2.049 0.288 0.551 0.929 0.786 CB 1.411 15 residues pruned to eliminate duplicates N: 15 33.636 2.108 0.741 0.897 1.000 0.643 N 1.753 15 residues pruned to eliminate duplicates O: 15 29.655 2.163 0.398 0.875 1.000 0.857 CA 1.906 14 residues pruned to eliminate duplicates P: 15 29.979 2.181 0.367 0.898 1.000 0.857 CB 1.921 15 residues pruned to eliminate duplicates Q: 11 2.983 1.651 0.074 0.334 0.800 0.800 CB 0.797 R: 11 17.678 2.131 0.606 0.907 1.000 0.700 CB 1.161 11 residues pruned to eliminate duplicates S: 13 13.734 1.821 0.754 0.782 0.833 0.583 CB 1.162 T: 7 7.289 1.960 0.173 0.814 0.833 0.833 CB 1.182 U: 15 27.404 2.140 0.677 0.838 0.929 0.571 CB 1.643 15 residues pruned to eliminate duplicates V: 12 15.637 2.034 0.462 0.834 0.909 0.455 CB 1.307 W: 6 5.636 1.880 0.495 0.303 0.800 0.800 CA 1.397 X: 11 21.907 2.188 0.702 0.881 0.900 0.900 CB 1.496 11 residues pruned to eliminate duplicates Y: 15 27.547 2.161 0.384 0.906 1.000 0.929 CB 1.751 15 residues pruned to eliminate duplicates Z: 12 17.070 2.069 0.446 0.502 1.000 0.818 CB 1.717 12 residues pruned to eliminate duplicates Z: 14 16.253 2.035 0.346 0.869 1.000 0.846 CB 1.202 10 residues pruned to eliminate duplicates Z: 15 19.731 2.096 0.569 0.478 0.929 0.500 N 1.765 15 residues pruned to eliminate duplicates Z: 12 18.614 1.948 0.761 0.765 1.000 0.636 CB 1.294 11 residues pruned to eliminate duplicates Z: 17 16.931 1.789 0.577 0.767 0.938 0.688 CB 1.263 Z: 7 6.563 1.999 0.537 0.853 1.000 0.833 CB 0.644 Z: 9 11.827 2.047 0.414 0.682 1.000 0.875 CB 1.222 Z: 6 5.545 1.699 0.161 0.697 0.800 0.600 N 1.313 6 residues pruned to eliminate duplicates Z: 15 12.479 1.731 0.488 0.698 0.857 0.429 CB 1.262 Z: 8 2.248 1.417 -0.027 0.330 0.714 0.714 CB 1.040 Z: 8 11.823 1.918 0.871 0.850 1.000 0.714 CB 0.922 6 residues pruned to eliminate duplicates Z: 16 16.042 1.802 0.591 0.753 1.000 0.800 CB 1.154 17 residues pruned to eliminate duplicates Z: 12 16.861 2.017 0.457 0.897 1.000 0.818 CB 1.239 12 residues pruned to eliminate duplicates Z: 15 31.729 2.154 0.499 0.903 1.000 0.857 CB 1.871 15 residues pruned to eliminate duplicates Z: 12 13.423 1.754 0.627 0.817 0.818 0.273 N 1.316 12 residues pruned to eliminate duplicates Z: 14 20.646 1.936 0.668 0.859 1.000 0.923 CB 1.305 13 residues pruned to eliminate duplicates Z: 11 8.587 1.724 0.718 0.789 0.900 0.800 CB 0.790 11 residues pruned to eliminate duplicates Z: 14 6.189 1.660 0.148 0.470 0.846 0.615 CB 1.098 12 residues pruned to eliminate duplicates Z: 7 4.544 1.914 0.790 0.649 1.000 0.500 CB 0.471 Z: 12 11.481 1.775 0.210 0.873 0.909 0.727 CB 1.291 Z: 14 6.824 1.819 0.267 0.555 0.692 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 7 8.077 1.791 0.121 0.836 0.833 0.667 C 1.475 Z: 6 2.988 1.797 0.455 0.716 0.600 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 19 19.239 1.929 0.471 0.875 0.944 0.722 CB 1.231 17 residues pruned to eliminate duplicates Z: 13 14.036 1.967 0.412 0.627 0.833 0.667 CB 1.554 13 residues pruned to eliminate duplicates Z: 22 12.161 1.806 0.514 0.466 0.810 0.762 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 6.340 1.829 0.207 0.489 0.833 0.500 CB 1.423 Z: 6 6.786 1.636 0.921 0.877 1.000 0.600 CB 0.701 Z: 11 6.814 1.800 0.330 0.231 0.900 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 6 3.487 1.796 -0.119 0.714 0.800 0.600 CB 1.015 Z: 12 9.115 1.638 0.666 0.818 1.000 0.818 CB 0.764 11 residues pruned to eliminate duplicates Z: 10 8.428 1.865 0.755 0.451 0.889 0.444 CB 1.016 Z: 9 6.728 1.716 0.652 0.881 1.000 0.875 CB 0.608 Z: 12 12.793 1.993 0.205 0.580 1.000 0.545 CB 1.488 12 residues pruned to eliminate duplicates Z: 9 5.039 1.691 0.780 0.831 0.750 0.625 CB 0.593 9 residues pruned to eliminate duplicates Z: 14 11.647 1.770 0.664 0.742 0.846 0.692 CB 1.044 14 residues pruned to eliminate duplicates Z: 10 6.719 1.752 0.427 0.333 0.889 0.556 CB 1.210 11 residues pruned to eliminate duplicates 9 1.900 1.586 0.112 0.228 0.750 0.125 CB 0.698 ? Z: 12 8.477 1.800 0.335 0.528 0.909 0.455 N 1.138 Z: 6 4.868 1.813 0.647 0.494 0.800 0.800 CB 0.917 Z: 10 5.237 1.619 0.327 0.548 1.000 0.556 CB 0.775 10 residues pruned to eliminate duplicates Z: 12 18.005 2.021 0.611 0.883 1.000 0.727 CB 1.206 13 residues pruned to eliminate duplicates Z: 10 11.321 1.988 0.213 0.785 1.000 1.000 CB 1.218 Z: 12 11.215 1.645 0.227 0.827 0.909 0.727 CB 1.389 7 residues pruned to eliminate duplicates Z: 7 8.320 1.634 0.548 0.725 0.833 0.667 N 1.315 Z: 11 6.417 1.723 0.484 0.443 0.700 0.300 CB 1.202 11 residues pruned to eliminate duplicates Z: 16 16.452 1.635 0.537 0.840 0.933 0.667 CA 1.351 15 residues pruned to eliminate duplicates Z: 6 2.069 1.415 0.081 0.419 1.000 0.400 N 0.659 Z: 10 4.804 1.626 0.285 0.426 0.778 0.444 CB 1.064 Z: 12 7.969 1.699 0.580 0.467 0.909 0.545 CB 1.018 Z: 14 8.371 1.672 0.556 0.841 0.923 0.538 CB 0.721 11 residues pruned to eliminate duplicates Z: 10 7.097 1.759 0.452 0.522 0.889 0.556 CB 1.020 Z: 11 18.642 2.063 0.793 0.856 0.900 0.800 CB 1.306 11 residues pruned to eliminate duplicates Z: 8 4.800 1.763 0.181 0.581 0.857 0.571 CB 0.940 7 residues pruned to eliminate duplicates Z: 16 31.127 2.091 0.570 0.890 1.000 0.800 N 1.761 16 residues pruned to eliminate duplicates Z: 12 8.601 1.601 0.446 0.602 0.909 0.636 CB 1.118 12 residues pruned to eliminate duplicates Z: 11 20.104 2.063 0.659 0.899 1.000 1.000 CB 1.328 11 residues pruned to eliminate duplicates Z: 15 19.282 1.937 0.549 0.861 1.000 0.643 CB 1.263 15 residues pruned to eliminate duplicates Z: 7 5.664 1.692 0.550 0.497 0.667 0.500 O 1.327 7 residues pruned to eliminate duplicates Z: 6 5.009 1.335 0.372 0.575 1.000 0.800 C 1.138 Z: 9 9.909 1.893 0.632 0.890 1.000 0.875 CB 0.815 12 residues pruned to eliminate duplicates Z: 21 9.756 1.763 0.454 0.392 0.800 0.600 CB 1.193 21 residues pruned to eliminate duplicates Z: 12 10.285 1.806 0.454 0.498 0.818 0.455 N 1.447 11 residues pruned to eliminate duplicates Z: 7 7.034 1.939 0.076 0.843 1.000 0.833 CB 1.025 7 residues pruned to eliminate duplicates Z: 13 19.369 1.831 0.462 0.889 1.000 0.833 CB 1.504 13 residues pruned to eliminate duplicates Z: 10 9.741 1.819 0.405 0.917 1.000 1.000 CB 0.896 9 residues pruned to eliminate duplicates Z: 23 12.904 1.836 0.708 0.575 0.773 0.682 CB 1.056 16 residues pruned to eliminate duplicates Z: 9 4.017 1.531 0.195 0.331 0.875 0.500 O 1.068 7 residues pruned to eliminate duplicates Z: 7 6.226 1.738 0.733 0.547 0.833 0.500 CB 0.967 Z: 7 3.734 1.587 0.499 0.358 0.833 0.667 N 0.896 Z: 10 6.800 1.905 0.292 0.408 0.889 0.444 CB 1.141 10 residues pruned to eliminate duplicates Z: 6 2.173 1.599 0.906 0.465 0.800 0.400 CB 0.413 Z: 9 4.762 1.722 0.340 0.314 0.750 0.625 CB 1.195 6 residues pruned to eliminate duplicates Z: 21 13.545 1.823 0.470 0.429 0.950 0.600 CB 1.281 21 residues pruned to eliminate duplicates Z: 11 7.533 1.816 0.365 0.793 0.800 0.800 CB 0.929 9 residues pruned to eliminate duplicates Z: 12 7.873 1.509 0.056 0.796 0.909 0.364 N 1.264 Z: 14 7.293 1.869 0.209 0.416 0.846 0.462 CB 1.154 14 residues pruned to eliminate duplicates Z: 8 12.251 1.880 0.710 0.694 1.000 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 4.834 1.798 0.194 0.382 0.833 0.667 CB 1.251 7 residues pruned to eliminate duplicates Z: 9 9.608 1.682 0.355 0.774 1.000 0.750 N 1.170 9 residues pruned to eliminate duplicates Z: 8 12.657 1.824 0.476 0.825 1.000 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 10 15.862 1.905 0.669 0.878 1.000 0.889 CB 1.207 12 residues pruned to eliminate duplicates Z: 18 6.876 1.748 0.618 0.352 0.706 0.412 CB 0.981 Z: 6 2.862 1.543 0.136 0.490 0.800 0.600 CB 0.922 Z: 11 11.205 1.862 0.257 0.787 0.900 0.700 CB 1.307 11 residues pruned to eliminate duplicates Z: 27 15.579 1.808 0.320 0.666 0.923 0.692 CB 1.189 31 residues pruned to eliminate duplicates Z: 11 6.476 1.636 0.686 0.840 0.900 0.700 CB 0.616 13 residues pruned to eliminate duplicates Z: 12 14.430 1.870 0.506 0.705 1.000 0.636 CB 1.282 16 residues pruned to eliminate duplicates Z: 6 5.435 1.715 0.074 0.718 0.800 0.800 CB 1.354 Z: 8 8.344 1.438 0.722 0.748 0.857 0.571 CB 1.191 7 residues pruned to eliminate duplicates Z: 9 7.253 1.449 0.860 0.810 1.000 0.625 CB 0.726 6 residues pruned to eliminate duplicates Z: 8 4.055 1.956 0.134 0.823 1.000 0.714 CB 0.522 5 residues pruned to eliminate duplicates Z: 10 16.132 1.800 0.513 0.883 1.000 1.000 N 1.428 9 residues pruned to eliminate duplicates Z: 9 3.687 1.760 0.314 0.493 0.625 0.125 CB 0.909 8 residues pruned to eliminate duplicates Z: 14 6.614 1.748 0.059 0.466 0.769 0.615 CB 1.334 14 residues pruned to eliminate duplicates Z: 14 18.986 2.042 0.564 0.550 1.000 0.692 N 1.569 14 residues pruned to eliminate duplicates Z: 14 14.342 1.813 0.698 0.804 0.769 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 12 14.595 1.786 0.482 0.864 0.909 0.818 N 1.341 12 residues pruned to eliminate duplicates Z: 11 15.048 1.986 0.387 0.852 1.000 0.800 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 4.627 1.734 0.236 0.517 0.889 0.778 CB 0.796 Z: 17 14.485 1.665 0.629 0.748 0.875 0.625 CB 1.223 17 residues pruned to eliminate duplicates Z: 12 21.675 2.091 0.349 0.788 1.000 0.636 CB 1.798 12 residues pruned to eliminate duplicates Z: 11 17.023 1.974 0.757 0.904 1.000 0.700 CB 1.106 11 residues pruned to eliminate duplicates Z: 6 5.480 1.656 0.412 0.626 0.800 0.400 CB 1.163 Z: 11 6.539 1.753 0.503 0.814 0.900 0.500 CB 0.664 11 residues pruned to eliminate duplicates Z: 7 9.783 1.726 0.864 0.620 0.833 0.500 CB 1.329 Z: 10 5.846 1.629 0.341 0.456 0.778 0.778 CB 1.200 7 residues pruned to eliminate duplicates Z: 18 12.826 1.745 0.566 0.732 0.765 0.765 CB 1.209 18 residues pruned to eliminate duplicates Z: 6 8.191 1.696 0.303 0.817 1.000 1.000 CA 1.258 6 residues pruned to eliminate duplicates Z: 9 7.315 1.795 0.334 0.485 0.750 0.625 CB 1.462 9 residues pruned to eliminate duplicates Z: 10 10.317 1.895 0.743 0.793 0.889 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 6 5.179 1.547 0.522 0.581 1.000 0.800 CB 0.910 Z: 7 4.724 1.650 0.154 0.391 0.833 0.500 CB 1.363 6 residues pruned to eliminate duplicates Z: 15 15.679 2.012 0.474 0.507 0.929 0.786 N 1.510 15 residues pruned to eliminate duplicates Z: 8 9.748 1.916 0.229 0.762 1.000 0.857 CB 1.240 8 residues pruned to eliminate duplicates Z: 13 5.784 1.648 0.241 0.408 0.750 0.667 N 1.199 13 residues pruned to eliminate duplicates Z: 11 12.278 1.599 0.601 0.732 0.900 0.800 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 3.935 1.670 0.105 0.328 0.750 0.250 CB 1.215 Z: 10 8.059 1.675 -0.017 0.759 1.000 0.667 CB 1.296 11 residues pruned to eliminate duplicates Z: 9 9.115 1.719 0.295 0.681 1.000 0.500 N 1.225 9 residues pruned to eliminate duplicates Z: 11 11.247 1.645 0.896 0.841 0.900 0.400 CB 0.945 11 residues pruned to eliminate duplicates Z: 11 11.807 1.909 0.502 0.867 0.800 0.800 CB 1.191 11 residues pruned to eliminate duplicates Z: 22 16.180 2.025 0.428 0.410 0.905 0.571 CB 1.484 18 residues pruned to eliminate duplicates Z: 6 3.292 1.500 0.912 0.560 0.600 0.400 CB 0.807 Z: 13 13.169 1.805 0.572 0.795 0.917 0.417 CB 1.128 13 residues pruned to eliminate duplicates Z: 12 14.147 1.731 0.572 0.885 1.000 0.909 CB 1.132 19 residues pruned to eliminate duplicates 6 1.711 1.399 0.384 0.372 0.600 0.600 CB 0.756 ? Z: 16 27.465 2.047 0.513 0.876 1.000 0.733 CB 1.665 16 residues pruned to eliminate duplicates Z: 6 6.878 1.560 0.931 0.479 1.000 0.600 CB 1.043 Z: 7 5.976 1.819 0.558 0.607 0.833 0.833 CB 0.933 7 residues pruned to eliminate duplicates Z: 9 9.201 1.725 0.015 0.798 1.000 0.375 O 1.432 9 residues pruned to eliminate duplicates Z: 9 3.844 1.899 0.043 0.400 0.875 0.500 CB 0.871 Z: 16 15.906 1.584 0.645 0.905 0.933 0.867 CB 1.202 16 residues pruned to eliminate duplicates Z: 15 6.933 1.593 0.501 0.905 0.857 0.714 CB 0.644 15 residues pruned to eliminate duplicates Z: 7 5.811 1.564 0.675 0.462 0.833 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 2.763 1.446 0.086 0.457 0.800 0.800 N 1.028 Z: 19 16.775 1.785 0.607 0.838 0.889 0.667 CB 1.159 29 residues pruned to eliminate duplicates Z: 8 2.256 1.493 0.236 0.251 0.714 0.571 CB 0.861 Z: 8 3.352 1.719 0.228 0.302 0.857 0.429 CB 0.873 Z: 8 4.764 1.687 0.148 0.579 0.714 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 11 4.559 1.760 0.462 0.499 0.800 0.700 CB 0.701 11 residues pruned to eliminate duplicates Z: 12 9.121 1.854 0.586 0.630 1.000 0.636 CB 0.827 10 residues pruned to eliminate duplicates Z: 16 7.183 1.740 0.601 0.334 0.733 0.467 CB 1.088 Z: 8 3.365 1.647 0.394 0.481 0.571 0.571 CA 0.987 Z: 12 7.412 1.640 0.207 0.526 0.818 0.455 N 1.346 19 residues pruned to eliminate duplicates Z: 10 13.145 1.788 0.490 0.918 1.000 0.889 CB 1.160 10 residues pruned to eliminate duplicates Z: 13 7.797 1.718 0.199 0.452 0.917 0.500 N 1.252 10 residues pruned to eliminate duplicates Z: 13 8.003 1.867 0.418 0.825 1.000 0.667 CB 0.659 13 residues pruned to eliminate duplicates Z: 12 4.269 1.658 0.085 0.419 0.909 0.455 CB 0.857 8 residues pruned to eliminate duplicates Z: 6 6.484 1.747 0.404 0.779 1.000 0.800 CB 0.924 Z: 11 7.343 1.667 0.335 0.473 1.000 0.800 CB 1.072 9 residues pruned to eliminate duplicates Z: 10 11.991 1.865 0.104 0.865 1.000 1.000 CB 1.422 Z: 9 4.186 1.606 0.187 0.464 0.875 0.500 N 0.921 6 residues pruned to eliminate duplicates 7 1.207 1.709 0.671 0.247 0.500 0.500 CB 0.462 ? Z: 9 3.600 1.556 0.544 0.378 0.625 0.375 N 0.966 9 residues pruned to eliminate duplicates Z: 8 4.148 1.395 0.408 0.580 0.857 0.429 CB 0.863 Z: 12 6.454 1.428 0.017 0.863 1.000 0.636 CB 0.983 12 residues pruned to eliminate duplicates Z: 9 2.278 1.450 0.092 0.181 0.875 0.375 CB 0.853 9 residues pruned to eliminate duplicates Z: 6 2.544 1.675 0.140 0.311 0.800 0.200 CB 0.918 9 1.507 1.473 0.446 0.241 0.625 0.500 CB 0.540 ? Z: 11 18.266 1.958 0.975 0.830 1.000 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 6.700 1.557 0.573 0.732 1.000 0.833 CB 0.907 Z: 8 5.518 1.639 0.566 0.564 0.857 0.571 CB 0.890 Z: 9 5.671 1.803 0.771 0.900 0.875 0.500 CB 0.512 9 residues pruned to eliminate duplicates Z: 6 4.056 1.539 0.133 0.323 1.000 0.400 N 1.264 Z: 9 5.181 1.584 0.778 0.439 0.625 0.375 N 1.108 9 residues pruned to eliminate duplicates Z: 8 3.672 1.491 0.592 0.268 0.857 0.429 CB 0.888 Z: 6 3.657 1.604 0.338 0.525 0.800 0.800 CB 0.929 Z: 7 4.477 1.631 0.260 0.290 1.000 0.500 CB 1.126 Z: 8 4.213 1.485 0.555 0.558 0.714 0.571 CB 0.913 8 residues pruned to eliminate duplicates Z: 18 15.392 1.931 0.447 0.633 0.941 0.706 CB 1.253 20 residues pruned to eliminate duplicates Z: 6 11.248 1.729 1.077 0.855 1.000 0.800 CB 1.034 6 residues pruned to eliminate duplicates Z: 8 5.621 1.738 0.686 0.323 0.714 0.571 CB 1.234 Z: 18 21.099 1.942 0.580 0.887 0.941 0.941 CB 1.278 18 residues pruned to eliminate duplicates Z: 11 18.671 2.067 0.681 0.781 1.000 0.800 CB 1.326 11 residues pruned to eliminate duplicates Z: 12 7.169 1.639 0.300 0.359 0.909 0.273 CA 1.299 Z: 21 12.011 1.966 0.396 0.598 0.950 0.700 CB 0.938 21 residues pruned to eliminate duplicates Z: 8 5.814 1.719 0.406 0.395 0.714 0.429 CA 1.422 8 residues pruned to eliminate duplicates Z: 16 21.836 1.953 0.556 0.921 1.000 0.933 CB 1.305 16 residues pruned to eliminate duplicates Z: 26 17.115 1.852 0.357 0.679 0.880 0.600 CB 1.313 25 residues pruned to eliminate duplicates Z: 17 8.460 1.526 0.666 0.519 0.875 0.625 CB 0.933 17 residues pruned to eliminate duplicates Z: 11 6.049 1.849 0.449 0.395 0.900 0.700 CB 0.887 13 residues pruned to eliminate duplicates Z: 13 12.466 1.720 1.009 0.735 0.750 0.417 N 1.124 13 residues pruned to eliminate duplicates Z: 12 11.655 2.010 0.467 0.620 1.000 0.545 CB 1.064 12 residues pruned to eliminate duplicates Z: 16 17.151 1.721 0.619 0.844 0.933 0.533 CB 1.267 16 residues pruned to eliminate duplicates Z: 7 4.186 1.185 0.635 0.556 1.000 0.333 N 0.835 Z: 6 3.790 1.651 0.498 0.654 1.000 0.600 CB 0.594 5 residues pruned to eliminate duplicates Z: 6 2.680 1.445 0.599 0.286 0.600 0.600 N 1.100 Z: 6 3.514 1.497 0.138 0.432 1.000 0.600 CB 0.990 Z: 14 9.630 1.650 0.281 0.701 0.846 0.692 CB 1.242 13 residues pruned to eliminate duplicates Z: 17 14.116 1.593 0.503 0.857 0.875 0.688 CB 1.241 15 residues pruned to eliminate duplicates Z: 6 6.078 1.800 0.408 0.767 1.000 0.800 CB 0.846 6 residues pruned to eliminate duplicates Z: 6 2.145 1.371 0.558 0.295 0.600 0.600 CB 0.942 Z: 6 2.429 1.573 0.075 0.588 0.800 0.400 CB 0.738 Z: 10 6.518 1.568 0.678 0.777 0.778 0.667 CB 0.831 Z: 6 4.111 1.491 0.241 0.764 1.000 0.600 CB 0.787 Z: 11 8.969 1.773 0.574 0.630 0.700 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 5.014 1.731 -0.077 0.660 0.833 0.500 CB 1.326 5 residues pruned to eliminate duplicates Z: 9 5.739 1.622 0.576 0.497 0.750 0.625 CB 1.062 9 residues pruned to eliminate duplicates Z: 9 7.536 1.572 0.270 0.806 1.000 0.625 CB 1.022 6 residues pruned to eliminate duplicates Z: 7 4.464 1.586 0.373 0.268 0.833 0.333 CA 1.308 7 residues pruned to eliminate duplicates Z: 6 3.221 1.652 -0.063 0.290 1.000 0.600 CB 1.179 Z: 9 6.078 1.878 0.337 0.116 1.000 0.375 CA 1.389 Z: 10 12.644 1.811 0.336 0.644 1.000 0.889 CB 1.524 Z: 8 2.878 1.552 0.080 0.310 0.714 0.571 CB 1.121 5 residues pruned to eliminate duplicates Z: 9 2.671 1.469 0.099 0.244 0.750 0.375 CB 1.049 Z: 15 7.654 1.498 0.536 0.367 0.929 0.429 CB 1.104 13 residues pruned to eliminate duplicates Z: 7 5.542 1.617 0.397 0.661 1.000 0.833 CB 0.863 7 residues pruned to eliminate duplicates Z: 7 4.314 1.670 0.506 0.416 0.667 0.667 CB 1.147 14 residues pruned to eliminate duplicates Z: 16 29.330 2.076 0.617 0.852 1.000 0.667 CB 1.668 16 residues pruned to eliminate duplicates Z: 12 16.693 2.070 0.552 0.685 0.909 0.636 CB 1.454 12 residues pruned to eliminate duplicates Z: 7 4.195 1.836 -0.072 0.397 1.000 0.333 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 2.406 1.564 0.805 0.140 0.571 0.286 CB 0.880 Z: 7 2.188 1.096 0.601 0.648 0.833 0.667 CB 0.532 Z: 10 6.283 1.549 0.405 0.512 0.889 0.667 CA 1.070 10 residues pruned to eliminate duplicates Z: 6 2.434 1.264 0.329 0.486 1.000 0.800 CB 0.657 Z: 14 15.593 1.627 0.818 0.918 0.846 0.538 CB 1.218 18 residues pruned to eliminate duplicates Z: 10 11.017 1.945 0.461 0.670 1.000 0.778 CB 1.104 12 residues pruned to eliminate duplicates Z: 6 5.983 1.733 0.687 0.683 0.800 0.800 CB 0.967 9 residues pruned to eliminate duplicates Z: 6 3.142 1.581 -0.051 0.552 0.800 0.600 N 1.113 Z: 6 6.327 1.684 0.157 0.673 1.000 0.800 O 1.239 Z: 12 6.485 1.485 0.418 0.525 0.727 0.545 N 1.245 12 residues pruned to eliminate duplicates Z: 7 3.509 1.503 0.128 0.336 1.000 0.500 N 1.010 6 residues pruned to eliminate duplicates Z: 7 2.978 1.534 0.415 0.695 0.833 0.500 CB 0.562 Z: 6 5.207 1.636 -0.109 0.734 1.000 0.600 O 1.295 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.299 1.657 -0.033 0.407 0.875 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 6 4.873 1.444 0.329 0.440 1.000 0.800 N 1.209 6 residues pruned to eliminate duplicates Z: 10 6.186 1.790 0.314 0.287 0.889 0.556 CB 1.254 12 residues pruned to eliminate duplicates Z: 6 2.299 1.160 0.518 0.377 0.800 0.600 CA 0.831 5 residues pruned to eliminate duplicates Z: 6 4.073 1.513 0.155 0.604 1.000 0.600 CA 0.944 Z: 7 4.340 1.455 0.806 0.615 0.833 0.333 CB 0.726 Z: 6 3.110 1.588 0.128 0.814 1.000 0.600 CB 0.591 12 residues pruned to eliminate duplicates Z: 12 8.534 1.338 0.990 0.777 1.000 0.636 CB 0.757 8 residues pruned to eliminate duplicates Z: 7 9.214 1.569 0.836 0.798 0.833 0.833 CA 1.207 7 residues pruned to eliminate duplicates Z: 7 5.949 1.654 0.521 0.587 0.833 0.667 N 1.066 7 residues pruned to eliminate duplicates Z: 11 4.429 1.535 0.526 0.412 0.600 0.500 N 1.093 11 residues pruned to eliminate duplicates 6 1.083 1.649 0.137 0.288 0.800 0.400 CB 0.409 ? Z: 7 3.407 1.678 0.512 0.345 0.667 0.333 O 0.973 6 residues pruned to eliminate duplicates Z: 6 5.434 1.599 0.580 0.488 1.000 0.800 CB 0.974 6 residues pruned to eliminate duplicates Z: 10 12.485 1.991 0.275 0.747 1.000 0.889 CB 1.315 10 residues pruned to eliminate duplicates Z: 16 31.490 2.082 0.584 0.882 1.000 0.800 CB 1.784 16 residues pruned to eliminate duplicates Z: 17 23.279 2.022 0.518 0.822 0.875 0.875 CB 1.640 17 residues pruned to eliminate duplicates Z: 16 20.677 2.095 0.410 0.791 0.867 0.800 CB 1.616 16 residues pruned to eliminate duplicates Z: 14 27.081 2.194 0.664 0.835 0.923 0.846 CB 1.669 14 residues pruned to eliminate duplicates Z: 12 13.227 1.995 0.493 0.628 0.818 0.455 N 1.450 12 residues pruned to eliminate duplicates Z: 15 28.628 2.177 0.715 0.822 0.929 0.571 CB 1.670 15 residues pruned to eliminate duplicates Z: 16 34.552 2.105 0.693 0.896 1.000 0.800 CB 1.793 16 residues pruned to eliminate duplicates Z: 16 29.084 2.111 0.587 0.877 0.933 0.800 CB 1.745 16 residues pruned to eliminate duplicates Z: 17 25.674 2.069 0.646 0.794 0.875 0.750 CB 1.665 17 residues pruned to eliminate duplicates Z: 16 27.186 2.095 0.812 0.795 0.867 0.800 CB 1.647 16 residues pruned to eliminate duplicates Z: 15 26.030 2.210 0.587 0.819 0.929 0.714 CB 1.620 15 residues pruned to eliminate duplicates Z: 15 34.248 2.194 0.682 0.877 1.000 0.643 N 1.802 15 residues pruned to eliminate duplicates Z: 17 27.632 2.029 0.734 0.804 0.938 0.688 CB 1.607 17 residues pruned to eliminate duplicates Z: 7 9.334 1.869 1.086 0.586 0.667 0.333 N 1.350 7 residues pruned to eliminate duplicates Z: 11 5.098 1.664 0.479 0.364 0.800 0.400 CB 0.947 11 residues pruned to eliminate duplicates Z: 12 6.904 1.717 0.296 0.522 0.727 0.545 CB 1.258 13 residues pruned to eliminate duplicates Z: 17 15.737 1.799 0.672 0.726 0.812 0.625 CB 1.314 18 residues pruned to eliminate duplicates Z: 17 19.752 1.814 0.625 0.755 1.000 0.812 CB 1.335 17 residues pruned to eliminate duplicates Z: 17 21.796 1.794 0.936 0.741 0.938 0.625 CB 1.349 17 residues pruned to eliminate duplicates Z: 17 20.356 1.830 0.709 0.752 0.938 0.625 CB 1.386 17 residues pruned to eliminate duplicates Z: 16 10.593 1.730 0.593 0.501 0.933 0.667 CB 1.063 16 residues pruned to eliminate duplicates Z: 10 7.805 1.683 1.061 0.416 0.889 0.333 CB 0.922 10 residues pruned to eliminate duplicates Z: 13 15.349 1.924 0.813 0.636 0.833 0.417 CB 1.342 13 residues pruned to eliminate duplicates Z: 13 18.252 1.946 0.757 0.650 0.917 0.417 CB 1.463 13 residues pruned to eliminate duplicates Z: 13 16.695 1.918 0.702 0.712 0.917 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 13 10.803 1.906 0.700 0.530 0.833 0.500 CB 1.121 13 residues pruned to eliminate duplicates Z: 8 5.535 1.822 0.422 0.446 0.714 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 22 17.140 1.740 0.583 0.620 0.905 0.619 CB 1.340 22 residues pruned to eliminate duplicates Z: 9 5.675 1.823 0.395 0.394 0.625 0.500 CB 1.411 9 residues pruned to eliminate duplicates Z: 14 14.137 1.752 0.784 0.616 0.923 0.615 N 1.218 14 residues pruned to eliminate duplicates Z: 12 4.404 1.525 0.029 0.296 0.909 0.273 CB 1.169 8 residues pruned to eliminate duplicates Z: 14 5.728 1.597 0.350 0.623 0.846 0.538 CB 0.776 21 residues pruned to eliminate duplicates Z: 8 4.626 1.672 -0.056 0.487 1.000 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 4.715 1.554 0.262 0.409 0.889 0.111 N 0.992 10 residues pruned to eliminate duplicates Z: 8 8.783 1.848 0.062 0.798 1.000 0.571 CB 1.304 12 residues pruned to eliminate duplicates Z: 7 7.336 1.835 -0.085 0.767 1.000 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 8 7.149 1.812 -0.131 0.760 1.000 0.714 CB 1.361 8 residues pruned to eliminate duplicates Z: 13 5.948 1.605 0.050 0.508 0.833 0.417 CB 1.213 7 residues pruned to eliminate duplicates Z: 13 7.929 1.599 0.172 0.802 0.917 0.667 CB 1.023 13 residues pruned to eliminate duplicates Z: 7 3.720 1.576 0.809 0.534 0.833 0.500 CB 0.618 7 residues pruned to eliminate duplicates Z: 6 2.882 1.482 0.653 0.405 0.600 0.600 CB 0.969 5 residues pruned to eliminate duplicates Z: 7 8.007 1.443 1.313 0.646 1.000 0.667 CB 0.855 7 residues pruned to eliminate duplicates Z: 11 11.784 1.702 0.583 0.799 0.800 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 7 10.836 1.859 0.598 0.695 0.833 0.667 N 1.496 7 residues pruned to eliminate duplicates Z: 15 13.457 1.857 0.478 0.454 0.929 0.286 N 1.480 27 residues pruned to eliminate duplicates Z: 9 8.332 1.758 0.667 0.665 0.750 0.375 N 1.150 9 residues pruned to eliminate duplicates Z: 16 17.975 1.911 0.521 0.610 1.000 0.733 CB 1.438 21 residues pruned to eliminate duplicates Z: 12 14.588 1.782 0.579 0.852 0.909 0.727 N 1.272 12 residues pruned to eliminate duplicates Z: 14 14.269 1.908 0.630 0.483 0.923 0.769 N 1.403 14 residues pruned to eliminate duplicates Z: 15 15.019 1.919 0.410 0.545 1.000 0.500 CB 1.419 15 residues pruned to eliminate duplicates Z: 15 16.469 1.904 0.499 0.540 1.000 0.500 CB 1.483 15 residues pruned to eliminate duplicates Z: 9 7.980 1.804 0.300 0.698 0.875 0.750 N 1.148 9 residues pruned to eliminate duplicates Z: 9 7.474 1.736 0.436 0.266 1.000 0.500 N 1.384 9 residues pruned to eliminate duplicates Z: 13 9.746 1.938 0.384 0.280 1.000 0.667 CB 1.345 13 residues pruned to eliminate duplicates Z: 7 6.781 1.810 0.304 0.404 1.000 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 10 5.459 1.911 0.162 0.281 0.778 0.444 CB 1.350 8 residues pruned to eliminate duplicates Z: 10 16.723 1.952 0.993 0.848 1.000 0.778 CB 1.063 10 residues pruned to eliminate duplicates Z: 11 14.822 1.929 0.731 0.835 1.000 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 16 9.932 1.779 0.508 0.709 0.733 0.467 CB 1.078 16 residues pruned to eliminate duplicates Z: 14 11.845 1.793 0.660 0.706 0.846 0.385 CB 1.081 10 residues pruned to eliminate duplicates Z: 9 14.333 1.969 0.551 0.855 1.000 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 10 15.557 1.987 0.611 0.858 1.000 0.556 CB 1.192 10 residues pruned to eliminate duplicates Z: 12 15.357 1.942 0.604 0.762 0.909 0.727 CB 1.296 12 residues pruned to eliminate duplicates Z: 12 14.495 1.936 0.548 0.873 1.000 0.727 CB 1.063 12 residues pruned to eliminate duplicates Z: 12 12.240 1.925 0.441 0.848 0.909 0.545 CB 1.086 12 residues pruned to eliminate duplicates Z: 12 14.974 1.949 0.490 0.873 0.909 0.636 CB 1.246 12 residues pruned to eliminate duplicates Z: 14 18.553 1.929 0.632 0.805 1.000 0.615 CB 1.253 14 residues pruned to eliminate duplicates Z: 13 22.163 2.034 0.797 0.896 1.000 0.833 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 16.941 1.898 0.635 0.719 1.000 0.583 CA 1.292 13 residues pruned to eliminate duplicates Z: 11 17.614 2.070 0.535 0.916 0.900 0.900 CB 1.375 11 residues pruned to eliminate duplicates Z: 12 17.667 1.987 0.696 0.749 0.909 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 12 19.033 2.059 0.624 0.870 1.000 0.636 CB 1.252 12 residues pruned to eliminate duplicates Z: 11 22.278 2.093 0.688 0.832 1.000 0.800 CB 1.497 11 residues pruned to eliminate duplicates Z: 16 17.456 1.924 0.685 0.683 0.933 0.467 CB 1.259 16 residues pruned to eliminate duplicates Z: 13 17.818 1.938 0.821 0.799 0.917 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 12 19.897 2.047 0.807 0.862 1.000 0.636 CB 1.191 12 residues pruned to eliminate duplicates Z: 13 17.936 1.975 0.693 0.800 1.000 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 23 14.861 1.865 0.545 0.434 0.955 0.636 CB 1.233 26 residues pruned to eliminate duplicates Z: 7 9.593 1.676 0.805 0.519 1.000 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 20 13.427 1.842 0.536 0.531 0.895 0.632 CB 1.181 20 residues pruned to eliminate duplicates Z: 12 7.585 1.856 0.346 0.542 0.818 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 20 18.629 1.874 0.542 0.621 1.000 0.789 CB 1.319 54 residues pruned to eliminate duplicates Z: 6 6.247 1.508 0.878 0.367 1.000 0.200 N 1.137 Z: 8 2.174 1.316 0.574 0.421 0.571 0.429 N 0.753 15 residues pruned to eliminate duplicates Z: 7 4.214 1.454 0.834 0.366 1.000 0.667 CB 0.745 Z: 19 17.165 1.828 0.450 0.730 0.944 0.667 CB 1.314 19 residues pruned to eliminate duplicates Z: 18 7.531 1.794 0.423 0.332 0.824 0.412 CB 1.043 18 residues pruned to eliminate duplicates Z: 10 7.878 1.995 0.085 0.576 1.000 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 23 18.665 1.862 0.661 0.666 0.955 0.727 CB 1.156 23 residues pruned to eliminate duplicates Z: 13 10.241 2.035 0.453 0.678 0.750 0.500 CB 1.131 13 residues pruned to eliminate duplicates Z: 22 21.153 1.921 0.729 0.697 1.000 0.714 CB 1.161 22 residues pruned to eliminate duplicates Z: 20 15.866 1.967 0.571 0.806 0.895 0.789 CB 1.008 20 residues pruned to eliminate duplicates Z: 29 17.120 1.883 0.513 0.624 0.893 0.607 CB 1.132 29 residues pruned to eliminate duplicates Z: 20 23.271 2.003 0.715 0.798 1.000 0.895 CB 1.198 20 residues pruned to eliminate duplicates Z: 21 16.758 1.986 0.592 0.716 0.800 0.700 CB 1.219 21 residues pruned to eliminate duplicates Z: 17 18.695 2.095 0.467 0.860 1.000 0.875 CB 1.119 17 residues pruned to eliminate duplicates Z: 24 18.181 1.905 0.487 0.721 0.870 0.783 CB 1.261 24 residues pruned to eliminate duplicates Z: 18 20.653 2.029 0.556 0.801 1.000 0.882 CB 1.219 18 residues pruned to eliminate duplicates Z: 22 20.650 1.937 0.716 0.697 1.000 0.714 CB 1.132 22 residues pruned to eliminate duplicates Z: 24 22.400 1.992 0.550 0.794 1.000 0.696 CB 1.169 28 residues pruned to eliminate duplicates Z: 19 25.301 1.938 0.773 0.905 1.000 0.778 CB 1.235 21 residues pruned to eliminate duplicates Z: 18 23.920 1.947 0.612 0.868 1.000 0.706 CB 1.351 18 residues pruned to eliminate duplicates Z: 23 12.943 1.876 0.506 0.543 0.909 0.409 CB 1.030 23 residues pruned to eliminate duplicates Z: 22 13.374 2.004 0.327 0.610 0.905 0.667 CB 1.093 22 residues pruned to eliminate duplicates Z: 27 13.855 1.854 0.570 0.511 0.885 0.462 CB 1.044 27 residues pruned to eliminate duplicates Z: 25 13.710 1.905 0.533 0.502 0.917 0.625 CB 1.043 25 residues pruned to eliminate duplicates Z: 14 7.452 1.831 0.147 0.403 0.846 0.462 CB 1.288 14 residues pruned to eliminate duplicates Z: 13 10.121 1.975 0.241 0.496 1.000 0.500 CB 1.196 13 residues pruned to eliminate duplicates Z: 13 7.514 1.856 0.063 0.541 0.833 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 14 10.280 1.759 0.464 0.589 0.923 0.538 CB 1.101 14 residues pruned to eliminate duplicates Z: 11 10.735 1.913 0.307 0.600 1.000 0.700 CB 1.234 11 residues pruned to eliminate duplicates Z: 9 6.676 1.823 0.292 0.580 0.750 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 18 8.913 1.708 0.273 0.532 0.882 0.588 CB 1.092 18 residues pruned to eliminate duplicates Z: 7 8.569 2.010 0.457 0.654 1.000 0.667 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 7.479 1.918 0.505 0.467 0.875 0.250 CB 1.082 9 residues pruned to eliminate duplicates Z: 9 7.344 1.820 0.785 0.615 0.625 0.125 CB 1.146 9 residues pruned to eliminate duplicates Z: 9 5.010 1.649 0.647 0.388 0.625 0.125 N 1.175 6 residues pruned to eliminate duplicates Z: 12 12.321 1.740 0.386 0.786 1.000 0.727 CB 1.198 13 residues pruned to eliminate duplicates Z: 13 10.989 1.753 0.180 0.748 0.917 0.750 CB 1.341 13 residues pruned to eliminate duplicates Z: 13 4.421 1.537 0.208 0.330 0.750 0.333 N 1.104 13 residues pruned to eliminate duplicates Z: 11 12.937 1.836 0.283 0.673 1.000 0.600 CB 1.481 11 residues pruned to eliminate duplicates Z: 12 9.911 1.768 0.230 0.576 0.909 0.636 CA 1.405 12 residues pruned to eliminate duplicates Z: 11 4.035 1.570 -0.026 0.442 0.900 0.400 CB 0.984 11 residues pruned to eliminate duplicates Z: 6 10.799 1.954 0.606 0.633 1.000 0.400 CB 1.358 7 residues pruned to eliminate duplicates Z: 13 14.852 1.790 0.530 0.710 0.917 0.417 CB 1.411 13 residues pruned to eliminate duplicates Z: 9 5.172 1.528 0.267 0.548 0.875 0.375 N 1.030 9 residues pruned to eliminate duplicates Z: 11 16.536 2.118 0.447 0.805 0.900 0.800 CB 1.453 11 residues pruned to eliminate duplicates Z: 11 17.956 2.168 0.388 0.899 0.900 0.800 CB 1.498 11 residues pruned to eliminate duplicates Z: 13 15.383 2.024 0.597 0.745 0.917 0.833 CB 1.204 13 residues pruned to eliminate duplicates Z: 11 20.639 2.160 0.593 0.899 1.000 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 12 17.776 2.074 0.783 0.797 0.909 0.727 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 18.991 2.118 0.546 0.795 0.909 0.818 CB 1.485 13 residues pruned to eliminate duplicates Z: 11 24.096 2.161 0.770 0.893 1.000 0.900 CB 1.430 10 residues pruned to eliminate duplicates Z: 12 18.978 2.008 0.708 0.889 1.000 0.909 CB 1.201 12 residues pruned to eliminate duplicates Z: 9 7.430 1.928 0.189 0.558 0.875 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 16 15.554 2.017 0.460 0.523 0.933 0.600 CB 1.429 16 residues pruned to eliminate duplicates Z: 16 16.276 2.023 0.441 0.520 1.000 0.533 CB 1.414 16 residues pruned to eliminate duplicates Z: 16 14.884 2.024 0.316 0.499 1.000 0.467 CB 1.444 15 residues pruned to eliminate duplicates Z: 6 5.651 1.669 0.390 0.409 1.000 0.600 CA 1.198 6 residues pruned to eliminate duplicates Z: 26 18.357 1.944 0.369 0.444 1.000 0.480 CB 1.461 26 residues pruned to eliminate duplicates Z: 12 11.142 1.732 0.515 0.474 0.909 0.636 O 1.447 12 residues pruned to eliminate duplicates Z: 17 12.938 2.010 0.446 0.400 0.812 0.500 N 1.523 17 residues pruned to eliminate duplicates Z: 20 15.530 2.015 0.237 0.462 0.947 0.474 CB 1.568 20 residues pruned to eliminate duplicates Z: 22 12.191 1.932 0.260 0.393 0.952 0.429 CB 1.285 22 residues pruned to eliminate duplicates Z: 26 18.332 1.894 0.488 0.471 0.920 0.480 CB 1.456 27 residues pruned to eliminate duplicates Z: 7 7.318 1.860 0.339 0.604 0.833 0.500 CB 1.304 7 residues pruned to eliminate duplicates Z: 25 18.011 1.978 0.367 0.427 0.917 0.583 CA 1.600 25 residues pruned to eliminate duplicates Z: 11 5.626 1.756 0.691 0.320 0.700 0.400 N 1.043 11 residues pruned to eliminate duplicates Z: 24 20.180 2.007 0.483 0.443 0.957 0.478 CB 1.567 24 residues pruned to eliminate duplicates Z: 6 6.542 1.731 0.621 0.392 1.000 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 29 13.720 1.784 0.446 0.590 0.893 0.643 CB 1.033 36 residues pruned to eliminate duplicates Z: 12 4.153 1.612 0.680 0.553 0.818 0.455 CB 0.537 12 residues pruned to eliminate duplicates Z: 16 7.121 1.761 0.615 0.230 0.800 0.133 CB 1.107 16 residues pruned to eliminate duplicates Z: 26 13.662 1.766 0.521 0.528 0.800 0.480 CB 1.237 26 residues pruned to eliminate duplicates Z: 17 12.133 1.905 0.266 0.607 0.875 0.625 CB 1.298 17 residues pruned to eliminate duplicates Z: 14 10.992 1.805 0.359 0.590 1.000 0.538 CB 1.140 14 residues pruned to eliminate duplicates Z: 20 11.853 1.793 0.353 0.565 0.842 0.474 CB 1.250 20 residues pruned to eliminate duplicates Z: 17 11.440 1.886 0.234 0.608 0.875 0.562 CB 1.267 17 residues pruned to eliminate duplicates Z: 15 7.496 1.749 0.351 0.425 0.786 0.357 CB 1.166 15 residues pruned to eliminate duplicates Z: 13 9.541 1.693 0.538 0.452 0.833 0.500 N 1.333 13 residues pruned to eliminate duplicates Z: 26 10.837 1.761 0.469 0.403 0.840 0.520 CB 1.104 26 residues pruned to eliminate duplicates Z: 17 13.100 1.892 0.429 0.610 0.875 0.562 CB 1.247 17 residues pruned to eliminate duplicates Z: 25 17.219 1.880 0.387 0.659 0.875 0.625 CB 1.330 25 residues pruned to eliminate duplicates Z: 18 11.770 1.792 0.403 0.569 0.882 0.412 CB 1.204 18 residues pruned to eliminate duplicates Z: 18 10.730 1.799 0.670 0.551 0.706 0.471 CB 1.167 18 residues pruned to eliminate duplicates Z: 21 11.007 1.776 0.417 0.494 0.800 0.400 CB 1.230 21 residues pruned to eliminate duplicates Z: 20 11.143 1.854 0.409 0.528 0.895 0.526 CB 1.064 20 residues pruned to eliminate duplicates Z: 14 14.463 1.847 0.256 0.719 0.923 0.615 N 1.537 14 residues pruned to eliminate duplicates Z: 16 10.955 1.693 0.409 0.635 0.733 0.600 N 1.424 16 residues pruned to eliminate duplicates Z: 15 16.353 1.816 0.600 0.742 0.929 0.643 CB 1.305 16 residues pruned to eliminate duplicates Z: 15 17.051 1.801 0.363 0.847 0.929 0.786 CB 1.485 16 residues pruned to eliminate duplicates Z: 14 17.265 1.741 0.703 0.854 0.846 0.615 CB 1.409 14 residues pruned to eliminate duplicates Z: 10 8.731 1.790 0.475 0.536 0.889 0.333 N 1.197 10 residues pruned to eliminate duplicates Z: 15 11.798 1.873 0.280 0.602 0.857 0.500 CB 1.392 15 residues pruned to eliminate duplicates Z: 9 13.376 2.005 0.513 0.694 0.875 0.625 N 1.491 9 residues pruned to eliminate duplicates Z: 13 21.393 1.926 0.628 0.830 1.000 0.667 CB 1.480 13 residues pruned to eliminate duplicates Z: 8 3.687 1.694 0.248 0.616 0.857 0.571 CB 0.689 8 residues pruned to eliminate duplicates Z: 12 11.284 1.677 0.556 0.606 0.909 0.636 CB 1.297 10 residues pruned to eliminate duplicates Z: 14 15.735 1.679 0.606 0.894 0.923 0.769 CB 1.258 14 residues pruned to eliminate duplicates Z: 10 15.387 1.763 0.777 0.793 1.000 0.889 CB 1.266 10 residues pruned to eliminate duplicates Z: 15 13.915 1.576 0.829 0.635 1.000 0.714 CB 1.136 15 residues pruned to eliminate duplicates Z: 19 13.024 1.632 0.758 0.676 0.833 0.667 CB 1.092 19 residues pruned to eliminate duplicates Z: 18 17.072 1.680 0.519 0.796 0.941 0.824 N 1.330 18 residues pruned to eliminate duplicates Z: 29 12.366 1.662 0.481 0.562 0.821 0.357 CB 1.089 25 residues pruned to eliminate duplicates Z: 11 10.230 1.510 0.730 0.853 0.900 0.800 N 1.017 11 residues pruned to eliminate duplicates Z: 22 18.568 1.817 0.567 0.666 0.952 0.667 N 1.282 22 residues pruned to eliminate duplicates Z: 19 11.256 1.643 0.410 0.427 0.944 0.389 CB 1.308 19 residues pruned to eliminate duplicates Z: 15 9.333 1.796 0.159 0.530 0.929 0.357 N 1.253 15 residues pruned to eliminate duplicates Z: 15 10.995 1.829 0.324 0.453 0.929 0.429 N 1.372 15 residues pruned to eliminate duplicates Z: 16 9.794 1.764 0.344 0.541 0.867 0.467 N 1.182 16 residues pruned to eliminate duplicates Z: 13 7.658 1.755 0.588 0.469 0.833 0.417 N 0.983 13 residues pruned to eliminate duplicates Z: 11 6.651 1.851 0.412 0.432 0.700 0.300 N 1.234 11 residues pruned to eliminate duplicates Z: 23 12.904 1.715 0.442 0.530 0.909 0.500 N 1.188 23 residues pruned to eliminate duplicates Z: 13 12.522 1.854 0.341 0.534 1.000 0.750 N 1.405 13 residues pruned to eliminate duplicates Z: 14 8.805 1.738 0.106 0.473 0.923 0.615 N 1.414 14 residues pruned to eliminate duplicates Z: 22 12.358 1.704 0.301 0.426 0.952 0.476 N 1.379 21 residues pruned to eliminate duplicates 323 residues left after pruning, divided into chains as follows: A: 8 B: 16 C: 6 D: 9 E: 9 F: 7 G: 10 H: 6 I: 9 J: 10 K: 15 L: 7 M: 17 N: 17 O: 15 P: 13 Q: 8 R: 32 S: 12 T: 11 U: 49 V: 29 W: 8 CC for partial structure against native data = 24.35 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.524, Connect. = 0.714 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.687, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.698, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.701, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.700, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2563 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.497 1.701 0.254 0.676 0.833 0.667 N 1.269 B: 25 14.906 1.983 0.361 0.394 0.833 0.542 CB 1.512 7 residues pruned to eliminate duplicates C: 9 5.959 1.797 0.158 0.517 0.750 0.625 CA 1.328 D: 7 5.098 1.931 -0.210 0.734 1.000 0.667 CA 1.106 E: 11 14.890 2.111 0.184 0.855 0.900 0.900 CB 1.545 F: 15 26.140 2.163 0.415 0.881 0.929 0.714 CB 1.780 G: 18 15.110 1.802 0.572 0.672 0.882 0.588 CB 1.251 H: 13 13.603 1.897 0.530 0.577 0.917 0.667 CB 1.369 I: 12 17.326 1.952 0.462 0.858 1.000 0.909 CB 1.348 11 residues pruned to eliminate duplicates J: 12 15.099 2.007 0.371 0.827 1.000 0.727 CB 1.247 12 residues pruned to eliminate duplicates K: 13 9.572 1.828 0.471 0.358 0.833 0.750 CB 1.437 L: 6 4.280 1.651 0.263 0.470 1.000 0.600 CB 0.946 M: 16 30.775 2.064 0.606 0.897 1.000 0.933 CB 1.716 16 residues pruned to eliminate duplicates N: 16 32.733 2.048 0.739 0.900 1.000 0.800 CB 1.695 15 residues pruned to eliminate duplicates O: 10 11.041 1.926 0.566 0.800 0.889 0.889 CB 1.056 7 residues pruned to eliminate duplicates P: 16 28.262 2.098 0.464 0.917 1.000 1.000 CB 1.677 16 residues pruned to eliminate duplicates Q: 8 9.101 1.876 0.460 0.657 0.714 0.714 CA 1.519 9 residues pruned to eliminate duplicates R: 15 8.872 1.557 0.327 0.860 0.929 0.929 CB 0.909 S: 16 25.943 2.053 0.574 0.868 0.933 0.867 CB 1.624 16 residues pruned to eliminate duplicates T: 10 11.356 1.862 0.256 0.683 0.889 0.667 CB 1.539 U: 13 11.763 1.794 0.394 0.524 1.000 0.667 CB 1.326 8 residues pruned to eliminate duplicates V: 9 20.741 2.244 0.422 0.908 1.000 0.875 CB 1.632 9 residues pruned to eliminate duplicates W: 17 27.188 2.000 0.535 0.896 1.000 0.812 CB 1.587 17 residues pruned to eliminate duplicates X: 15 22.261 1.931 0.635 0.867 1.000 0.786 CB 1.379 Y: 17 15.976 1.860 0.630 0.705 0.875 0.625 CB 1.250 18 residues pruned to eliminate duplicates Z: 18 16.279 1.902 0.343 0.884 0.941 0.882 CB 1.186 18 residues pruned to eliminate duplicates Z: 10 6.287 1.730 0.680 0.260 0.778 0.556 CA 1.220 Z: 11 4.970 1.759 0.260 0.377 0.800 0.400 CB 1.010 5 residues pruned to eliminate duplicates Z: 8 11.748 1.970 0.587 0.864 1.000 1.000 CB 1.042 8 residues pruned to eliminate duplicates Z: 15 15.294 1.787 0.569 0.793 0.857 0.571 CB 1.315 16 residues pruned to eliminate duplicates Z: 11 4.344 1.807 0.135 0.448 0.900 0.500 CB 0.785 Z: 11 5.126 1.953 0.349 0.435 0.600 0.300 CB 1.096 11 residues pruned to eliminate duplicates Z: 10 10.072 1.770 0.446 0.695 0.889 0.778 N 1.235 10 residues pruned to eliminate duplicates Z: 8 10.749 2.140 0.328 0.865 0.857 0.714 CB 1.222 7 residues pruned to eliminate duplicates Z: 18 18.249 1.907 0.605 0.857 0.882 0.882 CB 1.207 18 residues pruned to eliminate duplicates Z: 17 20.131 1.914 0.799 0.673 0.875 0.562 CB 1.424 17 residues pruned to eliminate duplicates Z: 6 4.448 1.501 0.440 0.550 0.800 0.600 CB 1.096 Z: 16 12.492 1.833 0.578 0.517 0.867 0.667 CB 1.265 6 residues pruned to eliminate duplicates Z: 12 6.812 1.855 0.211 0.472 0.727 0.273 CB 1.294 12 residues pruned to eliminate duplicates Z: 14 37.292 2.168 0.897 0.926 1.000 0.846 N 1.763 15 residues pruned to eliminate duplicates Z: 13 16.212 1.927 0.408 0.847 1.000 0.833 CB 1.281 Z: 9 4.325 1.469 0.360 0.469 0.750 0.375 CB 1.053 Z: 12 15.319 1.840 0.451 0.862 0.909 0.727 N 1.397 16 residues pruned to eliminate duplicates Z: 6 3.049 1.366 0.489 0.553 0.800 0.600 CB 0.795 6 residues pruned to eliminate duplicates Z: 11 17.230 2.106 0.476 0.904 1.000 0.700 CB 1.248 13 residues pruned to eliminate duplicates Z: 9 16.197 1.973 0.670 0.764 1.000 1.000 CB 1.376 Z: 9 5.120 1.906 0.497 0.922 1.000 1.000 CB 0.446 Z: 9 8.656 1.680 0.905 0.588 0.875 0.250 CB 1.005 Z: 7 12.117 1.932 0.515 0.639 1.000 0.833 CB 1.483 7 residues pruned to eliminate duplicates Z: 10 13.761 2.025 0.978 0.643 0.778 0.444 CB 1.288 11 residues pruned to eliminate duplicates Z: 11 13.096 2.121 0.241 0.749 0.900 0.800 CB 1.400 11 residues pruned to eliminate duplicates Z: 17 18.059 1.614 0.576 0.860 1.000 0.812 CB 1.305 12 residues pruned to eliminate duplicates Z: 8 10.830 1.657 0.501 0.858 1.000 0.857 CB 1.212 Z: 7 4.294 1.506 0.288 0.489 0.833 0.500 CA 1.096 Z: 9 7.474 1.813 0.789 0.837 0.875 0.875 CB 0.696 Z: 7 13.120 1.802 0.806 0.841 1.000 0.667 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 9.087 1.722 0.400 0.800 1.000 0.667 CA 1.183 7 residues pruned to eliminate duplicates Z: 6 7.324 1.781 0.833 0.545 0.800 0.400 CB 1.200 Z: 15 27.183 2.145 0.522 0.886 0.929 0.929 CB 1.730 15 residues pruned to eliminate duplicates Z: 23 14.105 1.814 0.565 0.519 0.727 0.545 CB 1.429 23 residues pruned to eliminate duplicates Z: 6 3.262 1.575 0.736 0.541 0.800 0.400 CB 0.640 Z: 8 15.466 1.904 0.445 0.819 1.000 0.857 CB 1.610 8 residues pruned to eliminate duplicates Z: 18 22.301 1.887 0.641 0.923 1.000 0.882 CB 1.227 15 residues pruned to eliminate duplicates Z: 11 7.463 1.863 0.215 0.816 1.000 0.800 CB 0.792 11 residues pruned to eliminate duplicates Z: 11 9.504 1.889 0.198 0.705 0.900 0.900 CB 1.223 Z: 12 25.048 2.111 0.766 0.930 1.000 0.727 CB 1.416 13 residues pruned to eliminate duplicates Z: 24 14.180 1.902 0.391 0.411 0.913 0.565 CB 1.344 24 residues pruned to eliminate duplicates Z: 9 14.132 1.824 0.552 0.814 1.000 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 19 17.249 1.897 0.459 0.884 1.000 0.833 CB 1.062 18 residues pruned to eliminate duplicates Z: 12 15.396 1.982 0.581 0.880 1.000 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 14 15.519 1.925 0.515 0.838 1.000 0.769 CB 1.104 14 residues pruned to eliminate duplicates Z: 13 17.058 1.800 0.300 0.853 1.000 0.750 CB 1.555 13 residues pruned to eliminate duplicates Z: 17 19.869 1.836 0.624 0.846 1.000 0.812 CB 1.237 17 residues pruned to eliminate duplicates Z: 15 27.244 1.996 0.643 0.915 1.000 0.929 CB 1.569 15 residues pruned to eliminate duplicates Z: 20 13.090 1.892 0.305 0.454 0.947 0.737 CB 1.345 22 residues pruned to eliminate duplicates Z: 8 9.641 1.876 0.545 0.841 1.000 1.000 CB 0.938 Z: 15 32.150 2.182 0.573 0.908 1.000 1.000 CB 1.777 15 residues pruned to eliminate duplicates Z: 12 6.075 1.611 0.652 0.891 1.000 0.727 CB 0.495 9 residues pruned to eliminate duplicates Z: 7 7.919 1.925 0.475 0.727 1.000 0.667 CB 0.928 8 residues pruned to eliminate duplicates Z: 9 10.922 1.605 0.424 0.717 1.000 0.625 O 1.388 6 residues pruned to eliminate duplicates Z: 7 4.144 1.566 0.264 0.342 0.833 0.333 CB 1.218 Z: 13 16.201 2.055 0.742 0.825 0.833 0.667 CB 1.183 13 residues pruned to eliminate duplicates Z: 8 7.079 1.701 0.149 0.787 1.000 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 7 11.081 2.005 0.508 0.618 0.833 0.667 CA 1.605 7 residues pruned to eliminate duplicates Z: 22 15.049 1.812 0.587 0.532 0.857 0.714 CB 1.292 21 residues pruned to eliminate duplicates Z: 11 20.679 2.074 0.731 0.872 0.900 0.600 CB 1.476 11 residues pruned to eliminate duplicates Z: 12 7.729 1.793 0.744 0.546 0.636 0.273 CB 1.120 12 residues pruned to eliminate duplicates Z: 11 4.548 1.648 0.469 0.449 0.700 0.400 CB 0.894 Z: 8 4.921 1.832 0.166 0.247 0.857 0.429 CB 1.360 5 residues pruned to eliminate duplicates Z: 14 10.869 1.974 0.211 0.411 1.000 0.538 CB 1.383 14 residues pruned to eliminate duplicates Z: 14 5.486 1.453 0.715 0.904 0.923 0.846 CB 0.471 14 residues pruned to eliminate duplicates Z: 14 7.973 1.458 0.370 0.733 1.000 0.692 CB 0.898 Z: 14 16.253 1.794 0.647 0.808 0.846 0.692 N 1.378 14 residues pruned to eliminate duplicates Z: 9 10.621 1.770 0.535 0.618 0.875 0.500 CB 1.413 9 residues pruned to eliminate duplicates 7 1.866 1.450 0.382 0.283 0.667 0.333 CB 0.729 ? Z: 7 4.414 1.785 0.042 0.339 0.833 0.500 CB 1.386 4 residues pruned to eliminate duplicates Z: 9 9.513 1.880 0.342 0.545 0.875 0.625 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 13.355 2.002 0.616 0.636 0.800 0.500 CB 1.437 10 residues pruned to eliminate duplicates Z: 8 2.706 1.504 1.012 0.319 0.571 0.429 CB 0.723 Z: 13 8.903 1.897 0.736 0.577 0.833 0.750 CB 0.869 9 residues pruned to eliminate duplicates Z: 10 7.371 1.615 1.017 0.843 1.000 0.333 CB 0.562 10 residues pruned to eliminate duplicates Z: 9 7.625 1.866 0.759 0.685 0.875 0.625 CB 0.792 12 residues pruned to eliminate duplicates Z: 8 11.141 1.849 0.560 0.852 1.000 0.857 CB 1.079 7 residues pruned to eliminate duplicates Z: 13 14.914 1.934 0.689 0.761 0.750 0.667 CB 1.394 13 residues pruned to eliminate duplicates Z: 9 12.439 1.791 0.571 0.842 1.000 0.875 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 4.153 1.936 0.154 0.298 1.000 0.600 CB 1.042 Z: 15 13.417 1.849 0.297 0.890 0.929 0.786 CB 1.159 15 residues pruned to eliminate duplicates Z: 12 10.155 1.738 0.249 0.603 1.000 0.636 N 1.279 Z: 8 7.542 1.747 0.359 0.477 1.000 0.571 CB 1.229 Z: 17 29.198 2.067 0.659 0.856 0.938 0.750 CB 1.674 17 residues pruned to eliminate duplicates Z: 7 7.246 1.678 0.242 0.782 1.000 0.500 CB 1.108 Z: 7 3.793 1.368 0.247 0.619 0.833 0.500 N 0.973 Z: 8 7.772 1.793 0.477 0.564 0.857 0.429 CB 1.216 7 residues pruned to eliminate duplicates Z: 13 17.871 1.707 0.654 0.907 1.000 0.917 N 1.299 13 residues pruned to eliminate duplicates Z: 13 19.899 1.775 0.520 0.921 1.000 0.917 CB 1.499 13 residues pruned to eliminate duplicates Z: 7 10.177 1.728 0.927 0.827 0.667 0.667 N 1.410 10 residues pruned to eliminate duplicates Z: 26 14.137 1.935 0.292 0.372 0.920 0.600 CB 1.409 26 residues pruned to eliminate duplicates Z: 12 10.280 1.688 0.339 0.573 0.909 0.636 CA 1.407 16 residues pruned to eliminate duplicates Z: 8 2.178 1.410 0.592 0.356 0.429 0.429 CB 1.000 Z: 8 10.627 1.761 0.557 0.806 1.000 0.714 CB 1.122 8 residues pruned to eliminate duplicates Z: 16 5.837 1.594 0.350 0.464 0.733 0.467 N 0.991 16 residues pruned to eliminate duplicates Z: 16 10.372 1.900 0.424 0.423 0.800 0.467 N 1.341 16 residues pruned to eliminate duplicates Z: 7 3.649 1.494 -0.021 0.565 0.833 0.833 CB 1.148 Z: 9 7.317 1.638 0.429 0.600 0.875 0.500 CB 1.149 Z: 11 16.355 1.818 0.883 0.514 1.000 0.600 CB 1.489 11 residues pruned to eliminate duplicates Z: 11 7.624 1.530 0.138 0.839 1.000 0.700 CB 1.034 Z: 9 4.103 1.420 0.947 0.749 0.625 0.375 CB 0.673 Z: 14 13.061 1.665 0.694 0.746 0.846 0.615 CB 1.218 14 residues pruned to eliminate duplicates Z: 10 3.918 1.733 0.434 0.355 0.556 0.333 CB 1.107 10 residues pruned to eliminate duplicates Z: 26 15.291 1.924 0.397 0.331 0.920 0.480 CB 1.489 25 residues pruned to eliminate duplicates Z: 6 6.134 1.620 0.201 0.848 0.800 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 8 13.014 1.932 0.642 0.836 1.000 0.857 CB 1.160 8 residues pruned to eliminate duplicates Z: 8 4.391 1.409 0.993 0.862 0.857 0.714 CB 0.506 Z: 13 11.533 1.661 0.326 0.730 0.917 0.667 N 1.340 7 residues pruned to eliminate duplicates Z: 9 9.586 1.748 0.313 0.576 1.000 0.625 N 1.372 9 residues pruned to eliminate duplicates Z: 16 10.918 1.860 0.288 0.539 1.000 0.600 CB 1.133 11 residues pruned to eliminate duplicates Z: 9 9.669 1.606 0.377 0.863 1.000 0.750 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 11.163 1.815 0.739 0.690 1.000 1.000 N 1.213 6 residues pruned to eliminate duplicates Z: 9 6.886 1.674 0.076 0.877 0.875 0.875 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 11.318 1.846 0.552 0.855 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 11 2.302 1.525 0.162 0.153 0.700 0.300 O 0.899 8 residues pruned to eliminate duplicates Z: 14 13.176 1.997 0.579 0.684 0.769 0.615 CB 1.273 14 residues pruned to eliminate duplicates Z: 7 3.248 1.500 0.193 0.188 0.833 0.667 O 1.291 Z: 8 6.542 1.898 0.060 0.553 1.000 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 5.486 1.616 0.148 0.755 0.875 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 8.855 1.986 0.917 0.783 0.875 0.875 CB 0.733 Z: 13 11.366 1.818 0.449 0.585 0.833 0.750 CB 1.377 15 residues pruned to eliminate duplicates Z: 14 10.219 1.935 0.233 0.409 0.846 0.615 N 1.544 14 residues pruned to eliminate duplicates Z: 13 15.431 1.904 0.469 0.567 1.000 0.500 CB 1.492 12 residues pruned to eliminate duplicates Z: 13 18.066 1.888 0.347 0.870 1.000 0.667 CB 1.497 13 residues pruned to eliminate duplicates Z: 7 4.677 1.584 0.191 0.733 0.833 0.667 CB 0.985 Z: 10 14.534 1.742 0.728 0.846 1.000 0.556 N 1.195 10 residues pruned to eliminate duplicates Z: 11 5.253 1.519 -0.059 0.583 0.800 0.800 CB 1.340 7 residues pruned to eliminate duplicates Z: 18 25.775 1.895 0.928 0.921 1.000 0.882 CB 1.204 19 residues pruned to eliminate duplicates 7 1.389 1.305 0.463 0.342 0.667 0.500 CB 0.529 ? Z: 14 14.809 1.882 0.747 0.661 0.692 0.538 CB 1.554 14 residues pruned to eliminate duplicates Z: 8 9.003 1.828 0.502 0.509 0.857 0.714 CA 1.433 7 residues pruned to eliminate duplicates Z: 8 3.945 1.642 0.418 0.515 0.714 0.571 CB 0.884 Z: 10 9.943 1.746 0.522 0.869 0.889 0.889 CB 1.025 9 residues pruned to eliminate duplicates Z: 14 12.447 1.619 0.633 0.766 0.769 0.538 CB 1.341 13 residues pruned to eliminate duplicates Z: 9 3.434 1.494 0.191 0.460 0.875 0.875 CB 0.813 Z: 8 6.021 1.683 0.203 0.623 1.000 0.429 CB 1.001 Z: 8 7.318 1.932 0.151 0.608 1.000 0.714 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 3.654 1.693 0.493 0.431 0.778 0.444 CB 0.666 10 residues pruned to eliminate duplicates Z: 8 6.281 1.940 0.519 0.850 1.000 0.714 CB 0.597 8 residues pruned to eliminate duplicates Z: 14 7.230 1.810 0.473 0.536 0.692 0.308 CB 1.048 14 residues pruned to eliminate duplicates Z: 7 7.475 1.553 0.725 0.658 1.000 0.667 CB 0.984 Z: 6 12.209 1.802 0.884 0.873 1.000 1.000 CB 1.171 13 residues pruned to eliminate duplicates 8 1.658 1.392 0.481 0.344 0.714 0.571 CB 0.504 ? Z: 9 9.183 1.829 0.495 0.474 0.875 0.750 CB 1.393 10 residues pruned to eliminate duplicates Z: 10 6.165 1.645 0.555 0.533 0.889 0.444 CB 0.875 9 residues pruned to eliminate duplicates Z: 16 15.844 1.838 0.384 0.863 1.000 0.800 CB 1.180 16 residues pruned to eliminate duplicates Z: 6 2.598 1.185 0.550 0.390 0.800 0.400 N 0.888 Z: 11 3.279 1.745 0.019 0.236 0.800 0.500 CB 0.991 11 residues pruned to eliminate duplicates Z: 15 21.251 1.925 0.360 0.883 1.000 0.786 O 1.568 15 residues pruned to eliminate duplicates 8 1.859 1.626 0.538 0.411 0.571 0.286 CB 0.540 ? Z: 13 9.340 1.760 0.609 0.417 0.833 0.583 CB 1.246 10 residues pruned to eliminate duplicates Z: 12 16.696 2.036 0.567 0.751 0.727 0.455 CB 1.735 12 residues pruned to eliminate duplicates Z: 8 3.230 1.636 0.261 0.739 0.857 0.714 CB 0.557 8 residues pruned to eliminate duplicates Z: 14 11.416 1.796 0.427 0.468 0.923 0.692 CB 1.383 14 residues pruned to eliminate duplicates Z: 6 5.140 1.616 1.064 0.807 0.800 0.800 CB 0.659 Z: 8 4.475 1.553 0.212 0.572 1.000 0.714 CB 0.838 Z: 6 3.841 1.456 0.505 0.548 0.800 0.400 CB 0.935 Z: 10 3.541 1.487 0.331 0.277 0.778 0.333 N 0.987 Z: 8 3.687 1.316 0.439 0.615 0.714 0.571 CB 0.924 Z: 26 18.898 1.912 0.536 0.682 0.920 0.760 CB 1.184 36 residues pruned to eliminate duplicates Z: 7 9.034 1.847 0.268 0.568 1.000 0.667 N 1.474 11 residues pruned to eliminate duplicates Z: 12 20.220 1.829 0.612 0.865 1.000 0.727 CB 1.515 12 residues pruned to eliminate duplicates Z: 12 6.404 1.757 0.187 0.559 0.909 0.727 CB 0.962 12 residues pruned to eliminate duplicates Z: 6 2.033 1.192 0.454 0.406 1.000 0.600 CB 0.579 Z: 6 2.354 1.358 0.940 0.357 0.800 0.400 N 0.583 Z: 8 11.773 1.703 0.650 0.786 0.857 0.714 CA 1.438 8 residues pruned to eliminate duplicates Z: 8 7.324 1.659 0.083 0.842 0.857 0.714 CB 1.339 8 residues pruned to eliminate duplicates Z: 8 6.935 1.635 0.246 0.791 1.000 0.714 CB 0.997 8 residues pruned to eliminate duplicates Z: 11 9.980 1.897 0.153 0.846 1.000 0.700 CB 1.072 10 residues pruned to eliminate duplicates Z: 7 3.929 1.545 0.212 0.359 0.833 0.500 O 1.196 Z: 7 5.437 1.677 0.891 0.455 0.667 0.333 CB 1.100 Z: 6 3.709 1.611 0.542 0.307 0.800 0.400 C 1.034 Z: 11 4.742 1.612 0.204 0.546 0.700 0.600 N 1.055 10 residues pruned to eliminate duplicates Z: 10 4.529 1.689 0.186 0.441 0.778 0.556 CB 1.029 10 residues pruned to eliminate duplicates Z: 6 2.697 1.481 -0.130 0.495 1.000 0.600 CB 0.941 Z: 20 15.240 1.946 0.320 0.479 0.947 0.368 CB 1.467 20 residues pruned to eliminate duplicates Z: 18 16.262 1.701 0.459 0.815 0.941 0.647 CB 1.284 18 residues pruned to eliminate duplicates Z: 12 17.455 1.817 0.565 0.870 1.000 0.727 CA 1.351 12 residues pruned to eliminate duplicates Z: 7 5.184 1.894 0.403 0.845 1.000 0.667 CB 0.592 8 residues pruned to eliminate duplicates Z: 6 5.019 1.832 0.150 0.758 1.000 0.400 CB 0.847 6 residues pruned to eliminate duplicates Z: 17 13.854 1.872 0.505 0.571 0.875 0.562 CB 1.311 17 residues pruned to eliminate duplicates Z: 20 12.611 1.879 0.334 0.374 0.947 0.579 CB 1.393 20 residues pruned to eliminate duplicates Z: 10 7.756 1.549 0.290 0.688 0.889 0.556 N 1.226 Z: 9 4.436 1.727 0.219 0.187 0.875 0.500 CB 1.239 6 residues pruned to eliminate duplicates Z: 8 2.416 1.583 0.251 0.238 0.714 0.429 CB 0.875 8 residues pruned to eliminate duplicates Z: 10 4.175 1.674 -0.153 0.548 0.889 0.667 CB 1.053 18 residues pruned to eliminate duplicates Z: 8 2.622 1.379 0.433 0.333 0.571 0.429 N 1.054 Z: 10 11.304 1.808 0.583 0.593 0.889 0.667 CB 1.355 9 residues pruned to eliminate duplicates Z: 11 7.081 1.497 0.579 0.499 1.000 0.900 CB 0.948 Z: 10 2.946 1.306 0.477 0.275 0.778 0.444 CB 0.845 Z: 8 7.355 1.549 0.288 0.859 0.857 0.857 CB 1.196 Z: 8 6.014 1.506 0.311 0.884 1.000 0.714 CB 0.832 Z: 15 5.847 1.697 0.339 0.351 0.786 0.429 CB 1.029 Z: 13 16.245 1.845 0.721 0.812 0.917 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 9 5.411 1.603 0.074 0.804 1.000 1.000 CB 0.852 Z: 8 8.853 1.592 0.446 0.643 1.000 0.571 N 1.272 8 residues pruned to eliminate duplicates Z: 7 4.144 1.545 0.434 0.333 0.833 0.333 N 1.100 Z: 10 5.632 1.747 0.316 0.420 0.889 0.556 CB 0.999 21 residues pruned to eliminate duplicates Z: 12 5.692 1.589 -0.022 0.512 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 3.600 1.560 -0.008 0.436 1.000 0.800 N 1.111 Z: 6 2.955 1.761 0.001 0.357 0.800 0.600 CB 1.094 5 residues pruned to eliminate duplicates Z: 14 4.065 1.610 0.256 0.247 0.769 0.615 CB 0.970 14 residues pruned to eliminate duplicates Z: 15 28.872 2.080 0.650 0.896 0.929 0.929 CB 1.734 15 residues pruned to eliminate duplicates 6 1.642 1.184 0.117 0.435 0.800 0.200 CA 0.743 ? Z: 9 5.993 1.709 0.091 0.754 1.000 0.875 CB 0.906 Z: 14 6.204 1.651 0.243 0.382 0.923 0.385 CB 1.030 14 residues pruned to eliminate duplicates Z: 6 5.882 1.617 0.591 0.508 0.800 0.600 CB 1.268 Z: 6 5.335 1.842 0.501 0.538 0.600 0.400 CB 1.387 Z: 10 9.500 1.693 0.222 0.831 0.889 0.889 CA 1.294 10 residues pruned to eliminate duplicates Z: 14 9.791 1.530 0.522 0.807 1.000 0.769 CB 0.892 14 residues pruned to eliminate duplicates Z: 13 6.579 1.484 0.528 0.633 0.833 0.667 CB 0.887 10 residues pruned to eliminate duplicates 6 -0.005 1.531 0.610 0.429 1.000 0.400 CB-0.001 ? Z: 7 4.896 1.726 0.686 0.492 0.833 0.667 CB 0.830 Z: 7 4.257 1.776 0.865 0.314 0.667 0.500 CB 0.967 Using tripeptides from previous cycle as seeds 7 1.692 1.343 0.422 0.271 0.833 0.333 CB 0.563 ? Z: 6 4.775 1.494 0.532 0.541 0.800 0.600 N 1.120 Z: 6 3.939 1.320 0.443 0.678 1.000 0.800 C 0.785 Z: 11 7.019 1.869 0.162 0.488 0.900 0.600 CB 1.149 16 residues pruned to eliminate duplicates Z: 8 11.868 1.930 0.569 0.751 1.000 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 12 10.825 1.978 0.296 0.625 0.909 0.545 CB 1.245 14 residues pruned to eliminate duplicates Z: 8 6.121 1.833 0.100 0.802 1.000 0.714 CB 0.881 8 residues pruned to eliminate duplicates Z: 16 10.182 1.813 0.481 0.562 0.800 0.600 CB 1.152 18 residues pruned to eliminate duplicates Z: 8 9.735 1.981 0.625 0.712 0.857 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 9 6.856 1.917 0.434 0.618 0.875 0.625 CB 0.901 9 residues pruned to eliminate duplicates Z: 10 8.560 1.731 0.664 0.628 0.889 0.667 CB 0.988 10 residues pruned to eliminate duplicates Z: 14 10.501 1.892 0.424 0.532 0.846 0.538 CB 1.237 14 residues pruned to eliminate duplicates Z: 8 7.345 1.791 0.745 0.555 0.857 0.429 N 0.982 6 residues pruned to eliminate duplicates Z: 6 3.140 1.198 0.653 0.471 1.000 0.600 CA 0.731 6 residues pruned to eliminate duplicates Z: 8 5.942 1.667 0.664 0.475 0.714 0.429 CB 1.163 7 residues pruned to eliminate duplicates Z: 6 3.169 1.282 0.715 0.299 0.800 0.400 O 1.008 Z: 7 4.215 1.652 0.340 0.720 0.833 0.667 CB 0.764 7 residues pruned to eliminate duplicates Z: 7 9.643 1.789 0.667 0.814 1.000 0.667 CB 1.004 10 residues pruned to eliminate duplicates Z: 9 8.180 1.676 0.256 0.785 1.000 0.500 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 5.604 1.608 0.108 0.690 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 7.996 1.752 0.268 0.750 0.833 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 10 6.030 1.426 0.249 0.661 1.000 0.556 CB 0.972 10 residues pruned to eliminate duplicates Z: 7 3.011 1.589 0.148 0.314 0.833 0.167 CB 0.994 Z: 7 4.693 1.327 0.910 0.438 0.833 0.833 C 0.967 5 residues pruned to eliminate duplicates Z: 6 3.730 1.267 0.681 0.439 1.000 0.600 CA 0.834 6 residues pruned to eliminate duplicates Z: 10 8.246 1.650 0.259 0.595 0.889 0.556 CB 1.358 7 residues pruned to eliminate duplicates Z: 6 11.734 1.800 0.619 0.716 1.000 0.600 CB 1.481 6 residues pruned to eliminate duplicates Z: 9 9.459 1.676 0.882 0.577 0.875 0.625 N 1.126 9 residues pruned to eliminate duplicates Z: 9 9.304 1.654 0.602 0.552 1.000 0.625 N 1.180 9 residues pruned to eliminate duplicates Z: 9 10.040 1.709 0.757 0.550 0.875 0.625 N 1.287 11 residues pruned to eliminate duplicates Z: 9 10.943 1.611 0.903 0.785 0.750 0.625 CA 1.309 9 residues pruned to eliminate duplicates Z: 9 13.437 1.646 0.797 0.785 1.000 0.625 CB 1.249 9 residues pruned to eliminate duplicates Z: 6 6.694 1.506 0.829 0.454 1.000 1.000 N 1.140 6 residues pruned to eliminate duplicates Z: 15 24.039 2.126 0.652 0.809 0.857 0.714 CB 1.629 15 residues pruned to eliminate duplicates Z: 15 23.335 2.164 0.531 0.846 0.929 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 11 22.749 2.036 0.714 0.768 1.000 0.800 N 1.626 11 residues pruned to eliminate duplicates Z: 23 22.362 1.964 0.566 0.700 0.909 0.636 CB 1.422 23 residues pruned to eliminate duplicates Z: 12 17.007 1.957 0.756 0.656 0.909 0.727 N 1.419 12 residues pruned to eliminate duplicates Z: 20 17.992 1.983 0.448 0.614 0.842 0.579 CB 1.532 26 residues pruned to eliminate duplicates Z: 16 23.922 2.132 0.737 0.791 0.867 0.533 CB 1.491 16 residues pruned to eliminate duplicates Z: 15 26.419 2.126 0.562 0.825 0.929 0.786 CB 1.728 15 residues pruned to eliminate duplicates Z: 15 26.712 2.178 0.643 0.847 0.929 0.786 CB 1.595 15 residues pruned to eliminate duplicates Z: 15 27.087 2.168 0.696 0.843 0.929 0.714 CB 1.580 15 residues pruned to eliminate duplicates Z: 15 29.249 2.225 0.715 0.861 0.929 0.857 CB 1.621 15 residues pruned to eliminate duplicates Z: 15 31.062 2.159 0.712 0.846 0.929 0.714 N 1.797 15 residues pruned to eliminate duplicates Z: 17 26.319 2.039 0.668 0.851 0.875 0.750 CB 1.636 17 residues pruned to eliminate duplicates Z: 10 8.532 1.708 0.393 0.593 0.889 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 16 21.176 1.957 0.690 0.739 0.933 0.733 CB 1.430 17 residues pruned to eliminate duplicates Z: 15 17.116 1.919 0.493 0.810 0.857 0.786 CB 1.422 15 residues pruned to eliminate duplicates Z: 15 14.387 1.706 0.529 0.621 0.929 0.643 CA 1.417 11 residues pruned to eliminate duplicates Z: 18 22.052 1.802 0.710 0.713 1.000 0.647 CB 1.430 18 residues pruned to eliminate duplicates Z: 10 13.269 1.856 0.849 0.699 0.889 0.444 N 1.209 10 residues pruned to eliminate duplicates Z: 16 8.947 1.661 0.458 0.374 0.733 0.400 N 1.487 16 residues pruned to eliminate duplicates Z: 8 7.068 1.892 0.919 0.516 0.857 0.571 CB 0.845 8 residues pruned to eliminate duplicates Z: 20 9.261 1.763 0.393 0.519 0.789 0.579 CB 1.075 20 residues pruned to eliminate duplicates Z: 15 13.445 1.927 0.548 0.616 0.786 0.357 CB 1.374 15 residues pruned to eliminate duplicates Z: 22 14.858 1.838 0.625 0.544 0.810 0.524 CB 1.284 22 residues pruned to eliminate duplicates Z: 17 22.477 1.936 0.762 0.643 0.938 0.562 CB 1.537 17 residues pruned to eliminate duplicates Z: 21 15.195 1.823 0.442 0.603 0.850 0.500 CB 1.378 21 residues pruned to eliminate duplicates Z: 14 18.355 2.009 0.762 0.584 0.846 0.462 CB 1.567 14 residues pruned to eliminate duplicates Z: 8 5.579 1.905 0.577 0.324 0.714 0.143 CB 1.193 6 residues pruned to eliminate duplicates Z: 18 16.610 1.888 0.555 0.608 0.882 0.471 CB 1.405 18 residues pruned to eliminate duplicates Z: 16 13.614 1.669 0.313 0.829 0.867 0.667 CA 1.393 16 residues pruned to eliminate duplicates Z: 10 10.567 1.754 0.794 0.690 0.778 0.778 CB 1.209 14 residues pruned to eliminate duplicates Z: 12 15.569 1.881 0.654 0.832 0.818 0.636 N 1.385 12 residues pruned to eliminate duplicates Z: 17 12.584 1.820 0.548 0.425 0.875 0.625 CB 1.380 17 residues pruned to eliminate duplicates Z: 14 7.830 1.765 0.710 0.353 0.692 0.538 N 1.218 14 residues pruned to eliminate duplicates Z: 16 13.764 1.967 0.404 0.519 0.867 0.533 N 1.458 16 residues pruned to eliminate duplicates Z: 11 12.899 1.933 0.587 0.698 0.900 0.600 N 1.233 11 residues pruned to eliminate duplicates Z: 16 14.793 1.962 0.472 0.481 0.933 0.533 N 1.445 16 residues pruned to eliminate duplicates Z: 11 8.666 1.594 0.536 0.761 0.900 0.600 N 0.986 11 residues pruned to eliminate duplicates Z: 17 15.260 1.926 0.444 0.529 0.938 0.562 N 1.421 17 residues pruned to eliminate duplicates Z: 13 7.582 1.850 0.665 0.132 0.833 0.500 N 1.349 13 residues pruned to eliminate duplicates Z: 12 3.979 1.792 0.228 0.047 0.909 0.273 CB 1.097 12 residues pruned to eliminate duplicates Z: 8 5.030 1.893 0.358 0.102 0.857 0.571 CA 1.433 8 residues pruned to eliminate duplicates Z: 15 7.457 1.901 0.400 0.121 0.929 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 12 5.383 1.887 0.358 0.141 0.818 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 13 5.407 1.596 0.751 0.285 0.750 0.333 CB 0.948 13 residues pruned to eliminate duplicates Z: 14 14.995 1.889 0.523 0.782 1.000 0.385 CB 1.128 16 residues pruned to eliminate duplicates Z: 12 12.477 1.902 0.585 0.855 0.818 0.727 CB 1.126 12 residues pruned to eliminate duplicates Z: 11 12.627 1.874 0.665 0.810 0.800 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 12 15.020 1.851 0.733 0.807 0.909 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 13 12.083 1.895 0.671 0.711 0.833 0.667 CB 1.091 13 residues pruned to eliminate duplicates Z: 10 13.874 1.905 0.770 0.861 1.000 0.667 CB 1.008 10 residues pruned to eliminate duplicates Z: 11 11.455 1.929 0.682 0.872 0.900 0.900 CB 0.905 11 residues pruned to eliminate duplicates Z: 12 17.963 1.865 0.805 0.813 1.000 0.636 CB 1.225 11 residues pruned to eliminate duplicates Z: 12 13.341 1.945 0.701 0.856 1.000 0.727 CB 0.896 12 residues pruned to eliminate duplicates Z: 12 14.343 1.925 0.680 0.789 0.909 0.455 CB 1.141 12 residues pruned to eliminate duplicates Z: 13 12.097 1.864 0.359 0.804 0.917 0.750 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 15.338 2.138 0.423 0.827 1.000 0.900 CB 1.201 11 residues pruned to eliminate duplicates Z: 20 17.505 1.971 0.547 0.655 0.947 0.526 CB 1.203 21 residues pruned to eliminate duplicates Z: 14 14.049 1.887 0.748 0.737 0.846 0.615 CB 1.129 14 residues pruned to eliminate duplicates Z: 14 14.330 1.986 0.517 0.788 1.000 0.846 CB 1.024 14 residues pruned to eliminate duplicates Z: 20 17.995 1.939 0.495 0.707 1.000 0.789 CB 1.180 20 residues pruned to eliminate duplicates Z: 14 17.997 1.929 0.825 0.808 1.000 0.692 CB 1.084 14 residues pruned to eliminate duplicates Z: 15 19.292 1.932 0.901 0.772 1.000 0.714 CB 1.104 14 residues pruned to eliminate duplicates Z: 13 20.630 2.033 0.787 0.821 0.917 0.417 CB 1.354 13 residues pruned to eliminate duplicates Z: 13 18.383 2.033 0.664 0.825 1.000 0.833 CB 1.184 13 residues pruned to eliminate duplicates Z: 16 15.016 1.860 0.701 0.745 0.933 0.533 CB 1.055 16 residues pruned to eliminate duplicates Z: 20 16.987 1.941 0.622 0.634 0.947 0.421 CB 1.153 20 residues pruned to eliminate duplicates Z: 9 7.031 1.882 0.308 0.372 0.750 0.375 CB 1.545 9 residues pruned to eliminate duplicates Z: 21 15.833 1.827 0.490 0.551 0.950 0.700 CB 1.303 22 residues pruned to eliminate duplicates Z: 6 2.900 1.546 0.689 0.310 0.800 0.200 N 0.767 6 residues pruned to eliminate duplicates Z: 28 15.244 1.900 0.445 0.516 0.889 0.556 CB 1.183 35 residues pruned to eliminate duplicates Z: 19 15.027 1.893 0.245 0.815 0.944 0.778 CB 1.211 19 residues pruned to eliminate duplicates Z: 14 11.389 1.948 0.360 0.640 0.923 0.615 CB 1.133 Z: 19 19.498 1.884 0.504 0.921 1.000 0.889 CB 1.142 33 residues pruned to eliminate duplicates Z: 25 20.188 1.961 0.442 0.682 0.958 0.792 CB 1.287 25 residues pruned to eliminate duplicates Z: 21 18.514 1.960 0.521 0.754 0.900 0.750 CB 1.230 21 residues pruned to eliminate duplicates Z: 21 19.086 1.918 0.497 0.667 0.900 0.650 CB 1.416 21 residues pruned to eliminate duplicates Z: 20 24.307 2.042 0.701 0.776 0.947 0.789 CB 1.328 32 residues pruned to eliminate duplicates Z: 19 21.897 1.915 0.694 0.920 0.944 0.833 CB 1.186 19 residues pruned to eliminate duplicates Z: 26 21.435 1.993 0.505 0.653 0.960 0.640 CB 1.291 17 residues pruned to eliminate duplicates Z: 16 20.967 1.879 0.898 0.896 0.933 0.733 CB 1.165 16 residues pruned to eliminate duplicates Z: 23 20.086 2.010 0.465 0.695 0.909 0.545 CB 1.339 23 residues pruned to eliminate duplicates Z: 22 19.135 1.942 0.764 0.762 0.810 0.714 CB 1.193 22 residues pruned to eliminate duplicates Z: 20 23.588 2.044 0.614 0.774 0.947 0.789 CB 1.359 20 residues pruned to eliminate duplicates Z: 25 23.115 1.916 0.797 0.617 0.958 0.708 CB 1.280 25 residues pruned to eliminate duplicates Z: 26 20.950 1.918 0.545 0.739 0.920 0.680 CB 1.241 26 residues pruned to eliminate duplicates Z: 29 17.666 1.912 0.485 0.519 0.893 0.464 CB 1.293 29 residues pruned to eliminate duplicates Z: 10 3.953 1.431 0.417 0.397 0.778 0.222 CB 0.931 10 residues pruned to eliminate duplicates Z: 34 16.632 1.852 0.412 0.531 0.848 0.576 CB 1.266 34 residues pruned to eliminate duplicates Z: 17 17.508 1.925 0.765 0.879 0.938 0.688 CB 0.997 17 residues pruned to eliminate duplicates Z: 6 4.168 1.424 0.639 0.593 0.800 0.600 N 0.914 6 residues pruned to eliminate duplicates Z: 10 3.634 1.584 0.122 0.393 0.778 0.556 CB 0.980 10 residues pruned to eliminate duplicates Z: 13 8.610 1.614 0.271 0.594 0.917 0.333 N 1.208 13 residues pruned to eliminate duplicates Z: 9 5.402 1.545 0.181 0.390 0.875 0.250 N 1.344 9 residues pruned to eliminate duplicates Z: 12 13.110 1.812 0.241 0.709 1.000 0.727 CB 1.454 12 residues pruned to eliminate duplicates Z: 13 13.446 1.724 0.402 0.579 1.000 0.667 CB 1.488 12 residues pruned to eliminate duplicates Z: 14 10.571 1.644 0.161 0.699 1.000 0.692 CB 1.281 15 residues pruned to eliminate duplicates Z: 7 12.892 1.812 0.701 0.802 1.000 0.833 CB 1.312 6 residues pruned to eliminate duplicates Z: 12 19.178 1.806 0.750 0.738 1.000 0.455 CB 1.478 14 residues pruned to eliminate duplicates Z: 14 11.349 1.548 0.720 0.669 0.846 0.538 CA 1.195 14 residues pruned to eliminate duplicates Z: 11 16.050 2.116 0.170 0.812 1.000 0.800 CB 1.562 11 residues pruned to eliminate duplicates Z: 14 13.728 1.959 0.251 0.653 0.923 0.692 CB 1.460 14 residues pruned to eliminate duplicates Z: 12 14.249 2.075 0.361 0.740 0.818 0.727 CB 1.500 12 residues pruned to eliminate duplicates Z: 12 17.799 2.059 0.429 0.743 0.909 0.818 CB 1.613 12 residues pruned to eliminate duplicates Z: 12 17.839 2.066 0.395 0.771 0.909 0.636 CB 1.616 12 residues pruned to eliminate duplicates Z: 11 18.086 2.131 0.282 0.826 1.000 0.800 CB 1.578 11 residues pruned to eliminate duplicates Z: 11 17.573 2.119 0.534 0.821 0.900 0.600 CB 1.438 11 residues pruned to eliminate duplicates Z: 12 13.986 2.051 0.215 0.752 0.909 0.818 CB 1.487 12 residues pruned to eliminate duplicates Z: 13 15.173 1.989 0.554 0.742 0.917 0.667 CB 1.245 12 residues pruned to eliminate duplicates Z: 6 2.955 1.345 0.568 0.362 0.800 0.800 N 0.909 6 residues pruned to eliminate duplicates Z: 6 2.561 1.534 0.246 0.400 1.000 0.600 N 0.665 6 residues pruned to eliminate duplicates Z: 7 4.461 1.604 0.434 0.329 1.000 0.667 CA 0.955 7 residues pruned to eliminate duplicates Z: 19 12.259 1.998 0.138 0.364 1.000 0.389 CB 1.471 19 residues pruned to eliminate duplicates Z: 19 11.538 2.029 0.144 0.407 0.944 0.611 CB 1.368 19 residues pruned to eliminate duplicates Z: 18 13.602 2.037 0.233 0.372 1.000 0.471 CB 1.507 18 residues pruned to eliminate duplicates Z: 17 10.749 2.064 0.189 0.340 0.938 0.500 CB 1.391 17 residues pruned to eliminate duplicates Z: 16 14.211 2.112 0.283 0.340 1.000 0.667 CB 1.613 16 residues pruned to eliminate duplicates Z: 24 16.017 2.018 0.359 0.385 0.913 0.435 CB 1.507 24 residues pruned to eliminate duplicates Z: 7 7.963 1.798 0.378 0.612 0.833 0.667 CB 1.415 7 residues pruned to eliminate duplicates Z: 25 16.015 1.964 0.274 0.406 0.917 0.500 CB 1.572 25 residues pruned to eliminate duplicates Z: 26 14.494 1.952 0.330 0.408 0.880 0.560 CB 1.396 26 residues pruned to eliminate duplicates Z: 25 14.120 1.939 0.252 0.404 0.875 0.500 CB 1.501 25 residues pruned to eliminate duplicates Z: 9 6.537 1.562 0.676 0.588 0.875 0.750 CA 0.927 9 residues pruned to eliminate duplicates Z: 11 5.035 1.711 0.550 0.236 0.700 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 13 5.634 1.767 0.624 0.376 0.583 0.333 CB 1.110 9 residues pruned to eliminate duplicates Z: 11 7.408 1.668 0.832 0.595 0.900 0.500 CB 0.778 11 residues pruned to eliminate duplicates Z: 20 13.154 1.749 0.730 0.436 0.895 0.421 CB 1.192 23 residues pruned to eliminate duplicates Z: 10 10.034 1.471 1.048 0.608 0.889 0.333 O 1.127 10 residues pruned to eliminate duplicates Z: 17 9.896 1.831 0.475 0.362 0.812 0.625 N 1.308 17 residues pruned to eliminate duplicates Z: 9 6.647 1.847 0.394 0.482 0.750 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 12 11.072 1.905 0.531 0.514 0.818 0.545 CB 1.380 12 residues pruned to eliminate duplicates Z: 13 12.294 1.795 0.682 0.509 0.833 0.500 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 13.236 1.912 0.589 0.601 0.818 0.455 CB 1.459 12 residues pruned to eliminate duplicates Z: 15 11.976 1.925 0.359 0.634 0.714 0.500 CB 1.511 15 residues pruned to eliminate duplicates Z: 10 11.540 1.988 0.609 0.650 0.667 0.333 CB 1.568 10 residues pruned to eliminate duplicates Z: 16 13.848 1.932 0.533 0.505 0.800 0.533 CB 1.501 16 residues pruned to eliminate duplicates Z: 15 10.272 1.839 0.280 0.521 0.786 0.500 CB 1.455 15 residues pruned to eliminate duplicates Z: 25 13.765 1.765 0.805 0.512 0.750 0.417 CB 1.162 25 residues pruned to eliminate duplicates Z: 17 9.837 1.797 0.539 0.572 0.562 0.438 N 1.475 17 residues pruned to eliminate duplicates Z: 19 18.243 1.860 0.531 0.580 0.833 0.500 N 1.678 19 residues pruned to eliminate duplicates 6 1.868 1.587 0.425 0.423 0.600 0.400 CB 0.667 ? Z: 28 18.927 1.805 0.464 0.651 0.852 0.593 CB 1.406 28 residues pruned to eliminate duplicates Z: 22 21.545 1.892 0.536 0.665 0.952 0.667 CB 1.457 22 residues pruned to eliminate duplicates Z: 18 16.779 1.657 0.290 0.862 1.000 0.706 CB 1.398 18 residues pruned to eliminate duplicates Z: 24 19.403 1.888 0.488 0.661 0.870 0.565 CB 1.427 24 residues pruned to eliminate duplicates Z: 7 11.898 1.966 0.276 0.739 1.000 0.500 O 1.563 7 residues pruned to eliminate duplicates Z: 21 12.372 1.862 0.267 0.477 0.900 0.400 CB 1.334 21 residues pruned to eliminate duplicates Z: 11 10.540 1.901 0.605 0.530 0.800 0.400 N 1.327 11 residues pruned to eliminate duplicates Z: 13 18.737 1.934 0.846 0.806 0.833 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 11 10.978 1.795 0.572 0.754 0.800 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 10 6.112 1.639 0.353 0.386 0.889 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 9 6.238 1.747 0.298 0.418 0.875 0.375 CB 1.210 6 residues pruned to eliminate duplicates Z: 13 8.775 1.596 0.473 0.660 0.667 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 8 9.159 1.791 0.517 0.586 1.000 0.571 CB 1.173 9 residues pruned to eliminate duplicates Z: 16 11.260 1.640 0.119 0.859 0.933 0.867 CB 1.249 16 residues pruned to eliminate duplicates Z: 10 5.370 1.635 0.459 0.492 0.889 0.667 CB 0.851 9 residues pruned to eliminate duplicates Z: 10 15.546 1.728 0.791 0.839 1.000 0.778 CB 1.250 10 residues pruned to eliminate duplicates Z: 14 14.151 1.652 0.781 0.571 0.923 0.615 N 1.349 24 residues pruned to eliminate duplicates Z: 14 11.303 1.658 0.549 0.567 0.846 0.692 N 1.352 14 residues pruned to eliminate duplicates Z: 14 17.004 1.659 0.577 0.819 1.000 0.923 CB 1.367 14 residues pruned to eliminate duplicates Z: 20 13.378 1.748 0.345 0.649 0.842 0.632 CB 1.349 20 residues pruned to eliminate duplicates Z: 17 9.516 1.689 0.135 0.549 0.938 0.562 N 1.262 16 residues pruned to eliminate duplicates Z: 11 10.357 1.580 0.570 0.814 0.900 0.800 N 1.117 11 residues pruned to eliminate duplicates Z: 15 12.273 1.756 0.215 0.616 1.000 0.643 N 1.378 15 residues pruned to eliminate duplicates Z: 15 13.419 1.657 0.613 0.825 0.857 0.786 CB 1.181 15 residues pruned to eliminate duplicates Z: 13 9.270 1.654 0.201 0.530 0.917 0.583 N 1.427 13 residues pruned to eliminate duplicates Z: 15 8.816 1.682 0.321 0.526 0.857 0.500 N 1.205 13 residues pruned to eliminate duplicates Z: 11 10.791 1.667 0.457 0.625 1.000 0.600 N 1.249 11 residues pruned to eliminate duplicates Z: 18 10.633 1.688 0.443 0.474 0.882 0.294 CB 1.233 18 residues pruned to eliminate duplicates Z: 12 5.354 1.780 -0.063 0.314 0.909 0.182 CB 1.307 12 residues pruned to eliminate duplicates Z: 15 8.520 1.712 0.358 0.472 0.857 0.429 N 1.176 15 residues pruned to eliminate duplicates 335 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 6 D: 11 E: 9 F: 6 G: 18 H: 6 I: 10 J: 6 K: 6 L: 15 M: 6 N: 22 O: 16 P: 12 Q: 21 R: 12 S: 32 T: 13 U: 13 V: 49 W: 27 CC for partial structure against native data = 23.36 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.506, Connect. = 0.713 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.699, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.699, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2543 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 525 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.844 1.964 0.509 0.833 1.000 0.917 CB 1.449 B: 20 12.136 1.975 0.190 0.479 0.895 0.632 CB 1.353 C: 12 11.604 2.012 -0.005 0.880 1.000 0.818 CB 1.266 D: 12 12.771 1.987 0.171 0.889 1.000 0.909 CB 1.191 12 residues pruned to eliminate duplicates E: 15 6.370 1.746 0.365 0.316 0.714 0.429 CB 1.225 F: 11 10.890 1.850 0.627 0.548 0.800 0.400 CB 1.365 G: 25 16.480 1.965 0.357 0.442 0.917 0.500 CA 1.460 20 residues pruned to eliminate duplicates H: 11 18.914 2.056 0.401 0.925 1.000 1.000 CB 1.457 11 residues pruned to eliminate duplicates I: 6 4.442 1.653 0.658 0.337 0.800 0.400 O 1.082 J: 11 14.772 1.919 0.765 0.830 0.900 0.900 CB 1.152 K: 15 31.563 2.127 0.543 0.929 1.000 0.929 N 1.798 L: 17 18.981 1.980 0.612 0.740 0.875 0.688 CB 1.370 13 residues pruned to eliminate duplicates M: 14 29.385 2.122 0.601 0.907 1.000 0.923 CB 1.705 14 residues pruned to eliminate duplicates N: 14 31.481 2.113 0.637 0.917 1.000 0.923 N 1.782 14 residues pruned to eliminate duplicates O: 11 23.185 1.927 0.764 0.825 1.000 0.700 CB 1.628 11 residues pruned to eliminate duplicates P: 17 22.199 1.979 0.589 0.753 0.938 0.750 CB 1.502 17 residues pruned to eliminate duplicates Q: 14 13.159 1.756 0.662 0.743 0.846 0.615 CB 1.189 12 residues pruned to eliminate duplicates R: 15 28.161 2.065 0.528 0.898 0.929 0.786 O 1.838 15 residues pruned to eliminate duplicates S: 14 28.846 2.104 0.762 0.849 0.923 0.692 CB 1.733 15 residues pruned to eliminate duplicates T: 6 12.470 1.995 0.751 0.847 1.000 0.800 CB 1.186 U: 6 2.932 1.931 0.604 0.791 0.800 0.400 CB 0.410 V: 12 18.881 1.970 0.681 0.858 1.000 0.636 CB 1.266 12 residues pruned to eliminate duplicates W: 12 15.744 1.741 0.582 0.893 1.000 0.636 CB 1.237 X: 15 27.624 2.127 0.358 0.925 1.000 0.929 O 1.793 15 residues pruned to eliminate duplicates Y: 11 16.305 2.079 0.189 0.902 1.000 0.900 CB 1.488 12 residues pruned to eliminate duplicates Z: 12 17.159 1.940 0.650 0.804 1.000 0.636 CB 1.240 12 residues pruned to eliminate duplicates Z: 6 7.929 1.771 0.658 0.635 0.800 0.800 N 1.329 Z: 33 13.970 1.856 0.442 0.564 0.875 0.562 CB 0.992 6 residues pruned to eliminate duplicates Z: 15 25.807 1.991 0.478 0.899 1.000 0.857 CB 1.675 15 residues pruned to eliminate duplicates Z: 6 6.559 1.767 0.579 0.458 0.800 0.600 N 1.371 6 residues pruned to eliminate duplicates Z: 13 8.264 1.839 0.397 0.519 0.750 0.667 CB 1.215 13 residues pruned to eliminate duplicates Z: 6 7.542 1.919 0.373 0.822 0.800 0.800 CB 1.210 Z: 12 15.090 2.034 0.556 0.900 1.000 0.909 CB 1.027 Z: 12 21.451 2.004 0.729 0.875 1.000 0.818 CB 1.358 12 residues pruned to eliminate duplicates Z: 11 19.367 2.146 0.677 0.874 0.900 0.900 CB 1.377 11 residues pruned to eliminate duplicates Z: 10 9.044 1.817 0.454 0.761 0.778 0.778 N 1.163 10 residues pruned to eliminate duplicates Z: 7 4.227 1.947 0.397 0.347 0.667 0.667 CB 1.124 7 residues pruned to eliminate duplicates Z: 13 13.533 1.847 0.365 0.684 0.917 0.667 CB 1.428 Z: 6 3.484 1.732 0.848 0.667 0.600 0.400 CB 0.695 Z: 15 9.149 1.869 0.239 0.576 0.857 0.714 CB 1.145 Z: 12 13.523 1.930 0.094 0.883 1.000 1.000 CB 1.396 12 residues pruned to eliminate duplicates Z: 11 17.793 2.013 0.803 0.823 0.900 0.400 CB 1.302 11 residues pruned to eliminate duplicates Z: 10 4.868 1.773 0.481 0.343 0.667 0.444 CB 1.100 10 residues pruned to eliminate duplicates Z: 14 30.188 2.117 0.675 0.908 1.000 0.846 N 1.677 14 residues pruned to eliminate duplicates Z: 12 11.160 1.734 0.566 0.889 1.000 0.818 CB 0.892 10 residues pruned to eliminate duplicates Z: 13 19.162 1.959 0.695 0.827 1.000 0.917 CB 1.255 14 residues pruned to eliminate duplicates Z: 8 3.993 1.919 0.518 0.885 1.000 0.857 CB 0.374 6 residues pruned to eliminate duplicates Z: 11 18.962 1.890 0.864 0.766 0.900 0.600 CA 1.494 12 residues pruned to eliminate duplicates Z: 6 2.610 1.664 0.406 0.577 1.000 0.600 CB 0.463 Z: 12 16.978 1.970 0.794 0.891 1.000 0.727 CB 1.042 12 residues pruned to eliminate duplicates Z: 6 5.194 1.543 0.201 0.843 1.000 0.600 O 0.933 Z: 10 6.094 1.799 0.335 0.318 1.000 0.333 CB 1.034 Z: 8 6.124 1.868 0.326 0.436 0.857 0.571 CB 1.165 Z: 8 4.071 1.699 0.656 0.285 0.857 0.429 CB 0.813 Z: 18 7.371 1.876 0.328 0.439 0.706 0.647 CB 1.082 18 residues pruned to eliminate duplicates Z: 11 14.790 2.063 0.207 0.830 0.900 0.800 CB 1.570 11 residues pruned to eliminate duplicates Z: 21 13.837 2.049 0.361 0.572 0.850 0.650 CB 1.217 21 residues pruned to eliminate duplicates Z: 14 31.160 2.082 0.765 0.886 1.000 0.923 CB 1.696 14 residues pruned to eliminate duplicates Z: 7 3.751 1.911 0.216 0.249 0.667 0.333 CB 1.319 7 residues pruned to eliminate duplicates Z: 16 16.520 1.926 0.469 0.873 0.867 0.867 CB 1.267 13 residues pruned to eliminate duplicates Z: 11 13.447 1.672 0.941 0.844 1.000 0.600 CB 0.975 17 residues pruned to eliminate duplicates Z: 10 13.727 1.980 0.271 0.866 1.000 0.778 CB 1.331 10 residues pruned to eliminate duplicates Z: 13 12.344 2.018 0.297 0.860 0.917 0.667 CB 1.092 12 residues pruned to eliminate duplicates Z: 16 17.325 1.673 0.347 0.890 1.000 0.867 CA 1.428 13 residues pruned to eliminate duplicates Z: 15 17.065 1.864 0.789 0.822 0.857 0.786 CB 1.207 15 residues pruned to eliminate duplicates Z: 11 17.506 1.899 0.845 0.851 1.000 0.700 CB 1.170 11 residues pruned to eliminate duplicates Z: 13 18.254 2.027 0.389 0.843 0.917 0.750 CB 1.520 13 residues pruned to eliminate duplicates Z: 10 3.954 1.742 0.713 0.776 0.889 0.556 CB 0.389 Z: 12 16.864 1.914 0.573 0.893 1.000 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 13 8.510 1.804 0.346 0.300 0.833 0.667 CB 1.518 12 residues pruned to eliminate duplicates Z: 6 2.650 1.703 0.145 0.307 0.600 0.400 N 1.256 Z: 15 30.192 2.026 0.669 0.906 1.000 0.857 CB 1.698 14 residues pruned to eliminate duplicates Z: 8 6.920 1.404 0.946 0.837 1.000 0.714 CB 0.716 6 residues pruned to eliminate duplicates Z: 14 11.111 1.733 0.364 0.561 1.000 0.538 N 1.229 Z: 9 6.012 1.613 0.320 0.427 0.875 0.500 N 1.231 9 residues pruned to eliminate duplicates Z: 8 10.387 1.614 0.698 0.804 0.857 0.714 CB 1.282 Z: 17 13.230 1.924 0.456 0.428 0.875 0.375 CB 1.454 16 residues pruned to eliminate duplicates Z: 6 5.896 2.102 0.437 0.831 1.000 0.800 CB 0.656 Z: 6 4.025 1.820 0.059 0.715 0.800 0.800 CB 0.960 5 residues pruned to eliminate duplicates Z: 8 4.339 1.860 0.739 0.766 0.714 0.714 CB 0.561 8 residues pruned to eliminate duplicates Z: 19 20.713 1.936 0.594 0.666 0.944 0.556 CB 1.437 19 residues pruned to eliminate duplicates Z: 7 5.641 1.667 0.215 0.458 0.833 0.500 CB 1.424 Z: 12 13.132 1.895 0.444 0.871 0.909 0.545 CB 1.162 12 residues pruned to eliminate duplicates Z: 7 3.834 1.834 0.589 0.456 0.667 0.333 CB 0.843 Z: 12 16.518 1.870 0.435 0.783 1.000 0.727 CB 1.447 12 residues pruned to eliminate duplicates Z: 17 24.141 1.880 0.822 0.902 1.000 0.812 CB 1.257 16 residues pruned to eliminate duplicates Z: 15 14.010 1.942 0.413 0.821 0.929 0.786 CB 1.112 15 residues pruned to eliminate duplicates Z: 16 17.169 1.907 0.553 0.704 0.867 0.667 CB 1.435 16 residues pruned to eliminate duplicates Z: 12 16.149 2.009 0.607 0.912 0.909 0.818 CB 1.175 12 residues pruned to eliminate duplicates Z: 14 5.624 1.798 0.391 0.342 0.692 0.385 CB 1.070 11 residues pruned to eliminate duplicates Z: 7 9.983 1.615 1.144 0.845 1.000 0.833 CB 0.875 8 residues pruned to eliminate duplicates Z: 17 16.203 1.976 0.513 0.752 0.750 0.688 CB 1.442 17 residues pruned to eliminate duplicates Z: 13 13.898 1.862 0.262 0.846 1.000 0.833 CB 1.268 12 residues pruned to eliminate duplicates Z: 12 23.083 2.167 0.690 0.875 1.000 0.636 CB 1.382 12 residues pruned to eliminate duplicates Z: 8 9.692 1.849 0.958 0.834 1.000 0.857 CB 0.758 6 residues pruned to eliminate duplicates Z: 7 3.634 1.530 0.440 0.314 0.667 0.500 CA 1.241 Z: 8 7.833 1.835 0.207 0.577 0.857 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 6 5.869 1.802 0.360 0.644 1.000 1.000 CB 0.936 Z: 10 5.292 1.569 0.354 0.307 0.778 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 11 4.961 1.734 0.279 0.216 0.800 0.700 N 1.234 Z: 6 3.384 1.895 0.027 0.302 0.800 0.400 CB 1.211 Z: 15 8.997 1.950 0.156 0.442 1.000 0.643 CB 1.132 15 residues pruned to eliminate duplicates Z: 9 4.549 1.658 0.326 0.256 0.750 0.375 N 1.291 Z: 18 10.324 1.791 0.507 0.505 0.824 0.529 CB 1.120 15 residues pruned to eliminate duplicates Z: 25 10.531 1.811 0.474 0.365 0.833 0.625 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 4.985 1.939 0.378 0.839 0.800 0.800 CB 0.779 6 residues pruned to eliminate duplicates Z: 8 6.811 1.889 0.246 0.444 0.857 0.714 CB 1.352 8 residues pruned to eliminate duplicates Z: 6 6.465 1.468 0.492 0.748 1.000 0.600 CB 1.058 Z: 9 5.255 1.499 0.290 0.637 0.875 0.750 CB 0.965 Z: 12 9.990 1.865 0.213 0.815 0.818 0.636 CB 1.238 12 residues pruned to eliminate duplicates Z: 17 19.674 1.924 0.539 0.702 0.938 0.500 CB 1.473 17 residues pruned to eliminate duplicates Z: 9 6.570 1.683 0.515 0.415 0.750 0.250 N 1.328 9 residues pruned to eliminate duplicates Z: 11 7.176 1.732 0.469 0.293 0.800 0.400 CB 1.405 19 residues pruned to eliminate duplicates Z: 12 9.750 1.624 0.454 0.532 0.909 0.818 N 1.327 12 residues pruned to eliminate duplicates Z: 6 2.305 1.617 0.140 0.374 0.600 0.600 CB 1.067 Z: 8 8.362 1.621 0.182 0.806 1.000 0.714 CB 1.262 8 residues pruned to eliminate duplicates Z: 11 15.896 1.903 0.241 0.857 1.000 0.900 CB 1.568 11 residues pruned to eliminate duplicates Z: 10 13.642 2.088 0.625 0.904 1.000 1.000 CB 0.954 10 residues pruned to eliminate duplicates Z: 9 5.065 1.533 0.212 0.830 0.875 0.750 CB 0.828 5 residues pruned to eliminate duplicates Z: 18 18.188 1.931 0.579 0.566 0.941 0.765 CB 1.442 25 residues pruned to eliminate duplicates Z: 6 3.869 1.702 0.171 0.508 0.800 0.600 CB 1.077 Z: 14 15.227 1.751 0.444 0.812 1.000 0.769 CB 1.272 14 residues pruned to eliminate duplicates Z: 19 7.039 1.629 0.158 0.391 0.944 0.500 CB 1.045 6 residues pruned to eliminate duplicates Z: 10 12.010 1.935 0.261 0.862 1.000 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 8 3.139 1.691 0.338 0.712 0.857 0.571 CB 0.505 6 residues pruned to eliminate duplicates Z: 7 9.342 1.898 0.698 0.864 1.000 0.667 CB 0.867 5 residues pruned to eliminate duplicates Z: 9 3.679 1.863 0.342 0.893 0.875 0.750 CB 0.427 Z: 8 3.407 1.642 0.556 0.274 0.857 0.286 CB 0.759 Z: 6 2.927 1.563 -0.047 0.467 1.000 0.600 CB 0.909 Z: 13 10.992 1.765 0.493 0.484 0.917 0.583 CB 1.336 13 residues pruned to eliminate duplicates Z: 7 4.757 1.560 0.306 0.892 1.000 1.000 CB 0.685 4 residues pruned to eliminate duplicates Z: 6 10.526 2.077 0.721 0.752 1.000 0.600 CB 1.052 6 residues pruned to eliminate duplicates Z: 7 3.550 1.410 0.531 0.657 0.833 0.833 CB 0.697 Z: 6 2.230 1.514 0.516 0.454 0.400 0.400 N 1.139 Z: 13 11.001 1.698 0.684 0.651 0.833 0.583 CB 1.158 13 residues pruned to eliminate duplicates Z: 12 5.794 1.731 0.428 0.436 0.909 0.636 CB 0.830 12 residues pruned to eliminate duplicates Z: 14 13.866 1.795 0.467 0.729 0.923 0.615 CB 1.287 14 residues pruned to eliminate duplicates Z: 10 12.945 1.660 0.492 0.851 1.000 0.778 CB 1.289 10 residues pruned to eliminate duplicates Z: 9 8.363 1.654 0.486 0.603 1.000 1.000 CB 1.091 Z: 8 5.505 1.654 0.343 0.559 0.857 0.714 CB 1.032 Z: 6 4.212 1.614 0.126 0.563 0.800 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 14 8.777 1.513 0.600 0.516 0.846 0.692 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 3.099 1.467 0.694 0.495 0.800 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 9 4.059 1.732 0.008 0.315 0.750 0.125 N 1.345 Z: 6 5.187 1.704 0.299 0.443 1.000 0.400 O 1.111 7 residues pruned to eliminate duplicates Z: 9 4.958 1.756 0.208 0.320 0.750 0.500 CB 1.343 9 residues pruned to eliminate duplicates Z: 7 6.347 1.716 0.646 0.522 0.833 0.667 N 1.078 Z: 16 13.452 1.897 0.694 0.631 0.733 0.467 CB 1.303 16 residues pruned to eliminate duplicates Z: 7 4.912 1.846 0.133 0.357 1.000 0.500 N 1.119 7 residues pruned to eliminate duplicates Z: 6 2.270 1.863 0.497 0.837 1.000 0.600 CB 0.272 6 residues pruned to eliminate duplicates Z: 10 4.652 1.697 0.407 0.572 1.000 0.667 CB 0.606 7 residues pruned to eliminate duplicates Z: 12 17.876 2.084 0.474 0.882 1.000 0.818 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 9.943 1.638 0.811 0.560 0.727 0.545 CB 1.311 11 residues pruned to eliminate duplicates Z: 14 12.264 1.799 0.518 0.569 0.923 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 7 3.785 1.717 -0.060 0.664 0.667 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 5.250 1.516 0.288 0.766 0.833 0.667 O 1.041 Z: 7 5.721 1.715 0.505 0.598 0.833 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 7 12.635 1.693 0.594 0.845 1.000 0.667 O 1.421 6 residues pruned to eliminate duplicates Z: 17 10.850 1.920 0.276 0.443 0.938 0.438 CB 1.252 20 residues pruned to eliminate duplicates Z: 6 3.884 1.488 0.355 0.474 0.800 0.400 C 1.106 Z: 18 16.378 1.979 0.389 0.707 0.882 0.706 CB 1.358 18 residues pruned to eliminate duplicates 6 1.681 1.200 0.619 0.478 0.600 0.400 N 0.660 ? Z: 11 16.352 1.876 0.887 0.892 0.900 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 15 11.066 1.750 0.484 0.515 0.857 0.643 CB 1.309 15 residues pruned to eliminate duplicates Z: 10 7.075 1.718 0.109 0.505 0.889 0.556 CB 1.385 6 residues pruned to eliminate duplicates Z: 8 8.808 1.577 0.742 0.644 0.857 0.857 N 1.236 8 residues pruned to eliminate duplicates Z: 17 21.379 1.859 0.745 0.883 1.000 0.750 CB 1.191 17 residues pruned to eliminate duplicates Z: 13 15.810 1.806 0.277 0.876 1.000 1.000 CB 1.438 11 residues pruned to eliminate duplicates Z: 12 9.632 1.919 0.618 0.922 1.000 0.818 CB 0.658 10 residues pruned to eliminate duplicates Z: 12 19.219 1.761 0.689 0.880 1.000 0.727 CB 1.413 12 residues pruned to eliminate duplicates 6 1.564 1.711 -0.129 0.430 0.600 0.400 CB 0.841 ? Z: 9 7.247 1.637 0.424 0.793 0.875 0.625 CB 0.972 9 residues pruned to eliminate duplicates Z: 6 10.026 1.886 0.919 0.641 0.800 0.800 CB 1.358 10 residues pruned to eliminate duplicates Z: 10 3.759 1.760 0.312 0.646 1.000 0.556 CB 0.474 16 residues pruned to eliminate duplicates Z: 15 10.914 1.708 0.491 0.741 0.857 0.429 CB 1.076 15 residues pruned to eliminate duplicates Z: 12 10.645 1.673 0.297 0.869 0.909 0.818 CB 1.188 7 residues pruned to eliminate duplicates Z: 15 14.117 1.584 0.585 0.858 1.000 0.786 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 12.556 1.841 0.555 0.859 0.857 0.714 CA 1.423 8 residues pruned to eliminate duplicates Z: 20 18.921 1.946 0.496 0.594 0.947 0.737 CB 1.439 20 residues pruned to eliminate duplicates Z: 9 5.198 1.504 0.512 0.520 0.875 0.750 CB 0.906 Z: 6 5.949 1.850 0.222 0.437 1.000 1.000 CA 1.255 Z: 9 5.597 1.655 0.633 0.521 0.750 0.625 N 0.956 7 residues pruned to eliminate duplicates Z: 14 12.063 1.900 0.390 0.430 0.846 0.462 O 1.609 14 residues pruned to eliminate duplicates Z: 10 6.487 1.727 0.325 0.353 0.889 0.444 CB 1.247 9 residues pruned to eliminate duplicates Z: 11 15.066 1.982 0.571 0.871 1.000 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 10 8.596 1.765 0.294 0.431 0.889 0.444 CB 1.516 9 residues pruned to eliminate duplicates Z: 10 5.264 1.619 0.122 0.556 0.889 0.667 CB 1.029 9 residues pruned to eliminate duplicates Z: 7 6.379 1.551 0.028 0.842 1.000 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 15 5.254 1.590 0.415 0.291 0.786 0.357 CB 1.004 15 residues pruned to eliminate duplicates Z: 14 6.879 1.589 0.427 0.490 0.769 0.462 N 1.105 14 residues pruned to eliminate duplicates Z: 7 8.469 1.746 0.508 0.607 1.000 0.667 CA 1.186 7 residues pruned to eliminate duplicates Z: 12 14.690 2.042 0.663 0.836 0.909 0.727 CB 1.074 12 residues pruned to eliminate duplicates Z: 10 5.124 1.463 -0.061 0.824 0.889 0.778 CB 1.056 10 residues pruned to eliminate duplicates Z: 9 11.014 1.690 0.441 0.833 1.000 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 8 8.917 1.947 0.345 0.841 1.000 1.000 CB 0.960 8 residues pruned to eliminate duplicates Z: 6 3.297 1.747 0.835 0.266 0.800 0.200 CB 0.751 7 residues pruned to eliminate duplicates Z: 7 7.227 1.542 0.581 0.625 0.833 0.667 CB 1.290 7 residues pruned to eliminate duplicates Z: 7 2.240 1.586 -0.123 0.262 0.833 0.333 CB 1.036 Z: 11 8.139 1.555 0.472 0.510 0.900 0.700 CB 1.237 11 residues pruned to eliminate duplicates Z: 11 3.964 1.556 0.221 0.458 0.700 0.500 CB 0.984 Z: 10 4.471 1.934 0.803 0.196 0.778 0.556 CB 0.790 10 residues pruned to eliminate duplicates Z: 14 24.697 2.130 0.478 0.809 1.000 0.769 CB 1.663 14 residues pruned to eliminate duplicates Z: 10 15.048 1.843 0.686 0.842 1.000 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 8 6.647 1.701 0.405 0.488 1.000 0.714 N 1.064 8 residues pruned to eliminate duplicates Z: 13 6.763 1.632 0.427 0.350 0.917 0.500 CB 1.076 13 residues pruned to eliminate duplicates Z: 6 3.500 1.155 0.262 0.761 1.000 0.600 CB 0.852 8 1.298 1.384 0.048 0.071 0.714 0.286 CB 0.829 ? Z: 10 7.510 1.716 0.557 0.474 0.889 0.889 CB 1.082 10 residues pruned to eliminate duplicates Z: 6 2.334 1.289 0.356 0.295 0.800 0.600 N 0.939 6 1.487 1.464 -0.194 0.275 0.800 0.600 CB 0.908 ? Z: 21 13.676 1.794 0.539 0.626 0.800 0.500 CB 1.229 29 residues pruned to eliminate duplicates Z: 8 5.840 1.643 0.892 0.589 0.714 0.714 N 0.913 9 residues pruned to eliminate duplicates Z: 8 2.368 1.331 0.034 0.229 0.857 0.286 N 1.041 8 residues pruned to eliminate duplicates Z: 8 6.893 1.796 0.233 0.661 0.857 0.857 CB 1.182 8 residues pruned to eliminate duplicates Z: 6 2.047 1.388 0.268 0.272 0.800 0.200 N 0.843 Z: 9 5.389 1.525 0.642 0.435 1.000 0.625 CB 0.814 Z: 7 8.101 1.595 0.207 0.852 1.000 1.000 CB 1.270 Z: 12 5.109 1.647 0.281 0.391 0.818 0.273 CB 1.002 12 residues pruned to eliminate duplicates Z: 16 18.105 1.926 0.787 0.637 0.800 0.800 CB 1.493 16 residues pruned to eliminate duplicates Z: 9 2.312 1.429 0.065 0.312 0.875 0.500 CB 0.757 Z: 8 4.738 1.552 0.383 0.441 0.857 0.571 CB 1.034 8 residues pruned to eliminate duplicates Z: 22 16.736 1.819 0.536 0.667 0.857 0.619 CB 1.307 17 residues pruned to eliminate duplicates 6 1.600 1.135 0.189 0.408 1.000 0.600 O 0.584 ? Z: 6 2.024 1.521 0.305 0.301 0.600 0.400 CB 0.948 Z: 14 7.699 1.479 0.896 0.535 0.769 0.692 CB 0.957 6 residues pruned to eliminate duplicates Z: 9 4.325 1.634 0.277 0.863 1.000 0.750 CB 0.538 Z: 12 8.322 1.612 0.443 0.493 1.000 0.636 CB 1.087 12 residues pruned to eliminate duplicates 6 1.869 1.445 0.356 0.399 0.800 0.600 CB 0.593 ? Z: 7 7.304 1.765 0.534 0.487 0.833 0.333 CB 1.339 8 residues pruned to eliminate duplicates Z: 8 4.868 1.341 0.309 0.483 1.000 0.571 N 1.066 Z: 7 3.769 1.831 -0.037 0.506 0.833 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 10 4.610 1.487 0.364 0.322 0.778 0.556 CB 1.185 7 residues pruned to eliminate duplicates Z: 10 8.861 1.730 0.324 0.628 1.000 0.556 CB 1.143 Z: 8 4.939 1.415 0.561 0.375 0.857 0.571 CA 1.127 Z: 6 4.611 1.400 0.258 0.660 1.000 0.600 O 1.009 Z: 14 4.733 1.480 0.601 0.182 0.846 0.231 CB 0.961 Z: 6 6.411 1.649 0.328 0.463 1.000 0.600 N 1.359 Z: 8 11.216 1.537 0.935 0.887 1.000 0.857 CB 1.028 7 residues pruned to eliminate duplicates Z: 6 4.547 1.548 0.998 0.347 0.800 0.200 CB 0.971 Z: 6 10.491 1.747 0.729 0.851 1.000 0.800 CB 1.150 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.981 1.345 0.325 0.522 1.000 0.500 N 1.117 Z: 6 3.963 1.426 0.766 0.372 0.800 0.600 N 1.008 Z: 7 3.070 1.229 0.504 0.336 0.833 0.333 N 0.973 7 residues pruned to eliminate duplicates Z: 12 8.531 1.610 0.384 0.457 0.909 0.636 CB 1.326 12 residues pruned to eliminate duplicates Z: 14 8.579 1.600 0.530 0.411 0.846 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 7 7.038 1.697 0.429 0.386 1.000 0.833 CB 1.338 7 residues pruned to eliminate duplicates Z: 9 5.030 1.627 0.058 0.385 1.000 0.500 CB 1.166 10 residues pruned to eliminate duplicates Z: 11 10.257 1.713 0.520 0.801 0.900 0.800 CB 1.064 11 residues pruned to eliminate duplicates Z: 15 9.502 1.747 0.334 0.602 0.857 0.571 CB 1.154 10 residues pruned to eliminate duplicates Z: 11 10.901 1.738 0.491 0.690 0.900 0.800 CB 1.242 11 residues pruned to eliminate duplicates Z: 15 10.046 1.779 0.664 0.648 0.857 0.643 CB 0.922 15 residues pruned to eliminate duplicates Z: 14 7.963 1.682 0.546 0.621 0.692 0.538 CB 1.094 14 residues pruned to eliminate duplicates Z: 11 9.701 1.738 0.493 0.752 0.900 0.600 CB 1.049 11 residues pruned to eliminate duplicates Z: 9 12.350 1.895 0.489 0.821 1.000 0.875 CB 1.172 9 residues pruned to eliminate duplicates Z: 10 11.409 1.788 0.584 0.774 0.889 0.778 CB 1.186 10 residues pruned to eliminate duplicates Z: 9 13.656 1.870 0.635 0.863 1.000 0.875 CB 1.159 9 residues pruned to eliminate duplicates Z: 8 9.275 1.869 0.625 0.571 0.857 0.571 CB 1.257 Z: 8 9.420 1.679 0.438 0.768 1.000 0.571 CB 1.164 9 residues pruned to eliminate duplicates Z: 8 9.584 1.682 0.404 0.774 1.000 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 9 11.086 1.655 0.416 0.844 1.000 0.875 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 8.829 1.632 0.451 0.799 0.875 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 10.618 1.588 0.506 0.882 1.000 0.875 O 1.136 8 residues pruned to eliminate duplicates Z: 8 9.511 1.625 0.445 0.789 1.000 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 12 7.417 1.617 0.558 0.504 0.818 0.455 CB 1.080 12 residues pruned to eliminate duplicates Z: 6 7.577 1.520 0.446 0.756 1.000 0.800 O 1.227 6 residues pruned to eliminate duplicates Z: 9 13.349 1.606 0.718 0.823 1.000 0.750 CB 1.293 8 residues pruned to eliminate duplicates Z: 15 29.795 2.101 0.585 0.887 1.000 0.929 CB 1.724 15 residues pruned to eliminate duplicates Z: 16 23.908 1.960 0.708 0.783 0.867 0.733 N 1.659 16 residues pruned to eliminate duplicates Z: 15 24.159 2.010 0.540 0.830 0.929 0.786 CB 1.688 15 residues pruned to eliminate duplicates Z: 14 28.476 2.064 0.804 0.819 0.923 0.769 N 1.743 14 residues pruned to eliminate duplicates Z: 16 18.075 1.871 0.862 0.710 0.867 0.733 CB 1.277 16 residues pruned to eliminate duplicates Z: 17 19.191 2.003 0.589 0.693 0.875 0.750 CB 1.444 17 residues pruned to eliminate duplicates Z: 13 23.303 2.188 0.573 0.841 0.917 0.917 CB 1.590 13 residues pruned to eliminate duplicates Z: 16 26.764 2.069 0.833 0.720 0.933 0.733 CB 1.601 16 residues pruned to eliminate duplicates Z: 15 23.773 2.101 0.571 0.758 1.000 0.714 CB 1.530 15 residues pruned to eliminate duplicates Z: 20 21.273 1.968 0.622 0.708 0.895 0.737 CB 1.414 20 residues pruned to eliminate duplicates Z: 14 26.905 2.121 0.831 0.805 0.923 0.615 CB 1.594 14 residues pruned to eliminate duplicates Z: 15 24.653 2.122 0.635 0.810 0.929 0.714 CB 1.561 15 residues pruned to eliminate duplicates Z: 15 31.587 2.052 0.878 0.837 1.000 0.786 N 1.638 15 residues pruned to eliminate duplicates Z: 18 5.299 1.488 0.426 0.254 0.706 0.471 N 1.138 29 residues pruned to eliminate duplicates Z: 9 5.455 1.579 0.046 0.375 1.000 0.250 O 1.334 Z: 6 3.568 1.458 0.029 0.421 1.000 0.400 O 1.155 6 residues pruned to eliminate duplicates Z: 21 14.973 1.817 0.343 0.651 0.900 0.500 CB 1.325 21 residues pruned to eliminate duplicates Z: 20 18.617 1.938 0.547 0.546 0.947 0.526 CB 1.438 20 residues pruned to eliminate duplicates Z: 28 16.082 1.784 0.561 0.522 0.852 0.481 CB 1.276 32 residues pruned to eliminate duplicates Z: 18 17.328 1.896 0.488 0.696 0.941 0.588 CB 1.324 18 residues pruned to eliminate duplicates Z: 25 17.179 1.754 0.699 0.499 0.917 0.542 CB 1.285 18 residues pruned to eliminate duplicates Z: 18 19.063 1.910 0.602 0.682 0.882 0.529 CB 1.449 25 residues pruned to eliminate duplicates Z: 17 19.957 1.875 0.681 0.689 0.938 0.812 CB 1.420 17 residues pruned to eliminate duplicates Z: 21 15.789 1.900 0.510 0.595 0.850 0.500 CB 1.323 19 residues pruned to eliminate duplicates Z: 17 22.585 1.994 0.498 0.763 1.000 0.625 CB 1.496 17 residues pruned to eliminate duplicates Z: 18 12.100 1.790 0.605 0.513 0.824 0.412 CB 1.224 18 residues pruned to eliminate duplicates Z: 13 17.465 2.062 0.815 0.627 0.833 0.583 CB 1.434 13 residues pruned to eliminate duplicates Z: 23 15.037 1.838 0.445 0.549 0.818 0.409 CB 1.406 23 residues pruned to eliminate duplicates Z: 14 20.410 2.063 0.769 0.609 0.846 0.462 CB 1.654 14 residues pruned to eliminate duplicates Z: 13 16.194 1.982 0.761 0.609 0.917 0.500 CB 1.318 13 residues pruned to eliminate duplicates Z: 9 4.063 1.886 0.363 0.375 0.500 0.375 CB 1.276 9 residues pruned to eliminate duplicates Z: 18 18.936 1.914 0.661 0.562 0.882 0.588 CB 1.542 18 residues pruned to eliminate duplicates Z: 18 16.506 1.977 0.561 0.557 0.824 0.353 CB 1.490 18 residues pruned to eliminate duplicates Z: 17 15.574 1.891 0.620 0.540 0.812 0.375 CB 1.504 17 residues pruned to eliminate duplicates Z: 17 15.391 1.931 0.568 0.552 0.812 0.438 CB 1.487 17 residues pruned to eliminate duplicates Z: 10 11.932 1.824 0.469 0.772 0.889 0.667 CB 1.312 10 residues pruned to eliminate duplicates Z: 7 18.880 1.951 0.886 0.869 1.000 1.000 CB 1.531 7 residues pruned to eliminate duplicates Z: 13 11.394 1.651 0.582 0.693 0.917 0.583 CB 1.151 13 residues pruned to eliminate duplicates Z: 16 15.857 1.941 0.426 0.593 0.933 0.533 N 1.451 16 residues pruned to eliminate duplicates Z: 11 11.540 1.810 0.569 0.581 0.800 0.500 N 1.486 11 residues pruned to eliminate duplicates Z: 9 9.357 1.877 0.578 0.651 0.750 0.500 N 1.294 9 residues pruned to eliminate duplicates Z: 15 16.880 1.960 0.519 0.563 0.929 0.643 N 1.535 22 residues pruned to eliminate duplicates Z: 11 15.358 1.867 0.540 0.817 0.900 0.700 CA 1.425 11 residues pruned to eliminate duplicates Z: 15 13.862 1.938 0.421 0.510 0.857 0.643 N 1.553 15 residues pruned to eliminate duplicates Z: 13 7.535 1.844 0.406 0.139 0.917 0.417 CB 1.433 13 residues pruned to eliminate duplicates Z: 13 10.858 1.938 0.489 0.310 0.917 0.417 CB 1.463 13 residues pruned to eliminate duplicates Z: 6 6.627 1.861 0.688 0.273 1.000 0.200 CA 1.221 6 residues pruned to eliminate duplicates Z: 10 20.171 1.989 1.109 0.825 0.889 0.667 CB 1.362 11 residues pruned to eliminate duplicates Z: 10 17.966 1.965 0.988 0.824 1.000 0.667 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 16.917 2.078 0.736 0.896 1.000 0.500 CB 1.187 9 residues pruned to eliminate duplicates Z: 12 14.387 1.918 0.655 0.826 0.909 0.818 CB 1.134 12 residues pruned to eliminate duplicates Z: 13 13.488 1.872 0.699 0.855 0.917 0.500 CB 0.985 13 residues pruned to eliminate duplicates Z: 11 17.511 1.983 0.988 0.881 0.900 0.600 CB 1.131 11 residues pruned to eliminate duplicates Z: 12 13.107 1.857 0.812 0.811 0.818 0.636 CB 1.095 11 residues pruned to eliminate duplicates Z: 12 13.983 1.887 0.788 0.817 0.818 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 11 12.067 1.955 0.826 0.678 0.700 0.300 CB 1.297 10 residues pruned to eliminate duplicates Z: 12 14.786 1.822 0.781 0.704 0.909 0.455 CB 1.255 12 residues pruned to eliminate duplicates Z: 12 7.309 1.684 0.383 0.487 0.727 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 10 9.814 1.898 0.527 0.408 0.889 0.556 CB 1.399 17 residues pruned to eliminate duplicates Z: 7 7.646 2.009 0.208 0.787 1.000 1.000 CB 1.000 7 residues pruned to eliminate duplicates Z: 17 19.791 1.934 0.495 0.754 1.000 0.625 CB 1.365 17 residues pruned to eliminate duplicates Z: 14 16.725 2.017 0.629 0.830 1.000 0.615 CB 1.062 14 residues pruned to eliminate duplicates Z: 16 11.823 2.048 0.315 0.538 0.867 0.267 CB 1.260 16 residues pruned to eliminate duplicates Z: 20 17.404 1.991 0.547 0.657 0.947 0.579 CB 1.183 20 residues pruned to eliminate duplicates Z: 20 17.065 2.001 0.587 0.684 1.000 0.684 CB 1.042 20 residues pruned to eliminate duplicates Z: 8 11.423 2.082 0.333 0.714 1.000 0.571 CA 1.281 8 residues pruned to eliminate duplicates Z: 13 18.224 2.100 0.678 0.791 1.000 0.667 CB 1.156 13 residues pruned to eliminate duplicates Z: 12 17.823 2.081 0.764 0.884 1.000 0.727 CB 1.057 12 residues pruned to eliminate duplicates Z: 11 18.106 2.078 0.980 0.846 1.000 0.800 CB 1.033 11 residues pruned to eliminate duplicates Z: 10 18.716 2.167 0.657 0.848 1.000 0.778 CB 1.289 10 residues pruned to eliminate duplicates Z: 13 19.095 2.096 0.655 0.801 1.000 0.667 CB 1.222 13 residues pruned to eliminate duplicates Z: 13 19.002 2.093 0.811 0.806 1.000 0.583 CB 1.108 13 residues pruned to eliminate duplicates Z: 13 18.466 2.099 0.604 0.819 1.000 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 15 10.690 1.811 0.410 0.551 0.857 0.714 CB 1.242 15 residues pruned to eliminate duplicates Z: 22 12.717 1.843 0.350 0.423 0.905 0.667 CB 1.335 22 residues pruned to eliminate duplicates Z: 11 8.874 1.799 0.179 0.384 1.000 0.600 CB 1.497 11 residues pruned to eliminate duplicates Z: 11 11.001 1.757 0.584 0.425 0.900 0.200 N 1.503 11 residues pruned to eliminate duplicates Z: 7 5.791 1.756 0.385 0.348 0.833 0.500 CA 1.375 7 residues pruned to eliminate duplicates Z: 14 12.379 1.834 0.524 0.516 0.846 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 13 11.080 1.875 0.504 0.495 0.750 0.583 CA 1.520 13 residues pruned to eliminate duplicates Z: 20 12.805 1.899 0.450 0.408 0.895 0.526 CB 1.312 20 residues pruned to eliminate duplicates Z: 18 7.815 1.717 0.529 0.300 0.765 0.471 CB 1.181 18 residues pruned to eliminate duplicates Z: 8 12.795 1.947 0.441 0.669 1.000 0.714 CA 1.474 9 residues pruned to eliminate duplicates Z: 6 5.369 1.746 0.461 0.346 0.800 0.400 O 1.391 6 residues pruned to eliminate duplicates Z: 10 9.268 1.857 0.444 0.385 0.889 0.556 CB 1.464 10 residues pruned to eliminate duplicates Z: 7 9.464 1.928 0.654 0.495 0.833 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 22 12.696 1.965 0.482 0.455 0.810 0.571 CB 1.231 22 residues pruned to eliminate duplicates Z: 21 11.196 1.873 0.484 0.407 0.750 0.450 CB 1.324 21 residues pruned to eliminate duplicates Z: 19 13.457 1.996 0.483 0.469 0.889 0.556 CB 1.245 19 residues pruned to eliminate duplicates Z: 20 17.737 2.034 0.296 0.732 0.895 0.737 CB 1.400 20 residues pruned to eliminate duplicates Z: 11 10.451 2.077 0.215 0.535 0.900 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 13 14.101 2.118 0.282 0.542 1.000 0.750 CB 1.440 13 residues pruned to eliminate duplicates Z: 18 16.581 1.989 0.392 0.734 1.000 0.706 CB 1.177 18 residues pruned to eliminate duplicates Z: 22 18.049 2.010 0.354 0.721 0.952 0.667 CB 1.245 22 residues pruned to eliminate duplicates Z: 18 17.288 2.086 0.383 0.745 1.000 0.882 CB 1.167 18 residues pruned to eliminate duplicates Z: 20 19.335 2.028 0.383 0.768 0.947 0.789 CB 1.317 20 residues pruned to eliminate duplicates Z: 19 18.658 2.072 0.492 0.709 0.889 0.722 CB 1.324 19 residues pruned to eliminate duplicates Z: 20 17.480 1.991 0.542 0.716 0.895 0.737 CB 1.200 20 residues pruned to eliminate duplicates Z: 19 16.862 2.054 0.408 0.737 0.944 0.722 CB 1.177 19 residues pruned to eliminate duplicates Z: 19 21.766 2.050 0.662 0.768 1.000 0.833 CB 1.188 19 residues pruned to eliminate duplicates Z: 20 21.143 2.028 0.709 0.743 0.947 0.684 CB 1.188 20 residues pruned to eliminate duplicates Z: 20 20.055 2.023 0.592 0.758 0.947 0.842 CB 1.199 20 residues pruned to eliminate duplicates Z: 21 18.721 1.993 0.477 0.719 0.900 0.600 CB 1.296 21 residues pruned to eliminate duplicates Z: 21 22.278 2.014 0.658 0.757 0.950 0.800 CB 1.250 21 residues pruned to eliminate duplicates Z: 11 11.638 1.904 0.788 0.551 0.900 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 23 24.511 1.922 0.921 0.811 0.955 0.682 CB 1.130 23 residues pruned to eliminate duplicates Z: 24 10.228 1.717 0.470 0.519 0.739 0.478 CB 1.121 24 residues pruned to eliminate duplicates Z: 24 13.222 1.789 0.570 0.543 0.913 0.565 CB 1.030 24 residues pruned to eliminate duplicates Z: 13 13.878 1.854 0.429 0.699 0.917 0.500 CB 1.376 14 residues pruned to eliminate duplicates Z: 11 15.214 1.985 0.322 0.788 1.000 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 15 11.243 1.699 0.376 0.512 0.929 0.500 CB 1.368 15 residues pruned to eliminate duplicates Z: 13 16.903 1.878 0.462 0.652 1.000 0.500 CB 1.543 13 residues pruned to eliminate duplicates Z: 12 20.110 1.983 0.634 0.652 1.000 0.455 CB 1.623 13 residues pruned to eliminate duplicates Z: 13 18.104 1.887 0.696 0.738 0.917 0.417 CB 1.439 12 residues pruned to eliminate duplicates Z: 14 15.702 1.739 0.740 0.746 0.846 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 14 13.481 1.740 0.616 0.645 0.846 0.231 CA 1.374 14 residues pruned to eliminate duplicates Z: 16 11.520 1.787 0.588 0.475 0.733 0.467 CB 1.466 16 residues pruned to eliminate duplicates Z: 14 12.978 1.771 0.675 0.607 0.923 0.538 CB 1.188 14 residues pruned to eliminate duplicates Z: 15 13.747 1.738 0.681 0.610 0.857 0.571 CB 1.321 15 residues pruned to eliminate duplicates Z: 11 15.124 2.132 0.059 0.811 1.000 0.900 CB 1.617 11 residues pruned to eliminate duplicates Z: 12 16.054 2.059 0.202 0.774 1.000 0.818 CB 1.535 12 residues pruned to eliminate duplicates Z: 13 16.362 2.019 0.362 0.655 0.917 0.667 CB 1.621 13 residues pruned to eliminate duplicates Z: 17 11.830 1.830 0.415 0.543 0.812 0.562 CB 1.349 16 residues pruned to eliminate duplicates Z: 11 18.248 2.014 0.542 0.860 1.000 0.800 CB 1.366 11 residues pruned to eliminate duplicates Z: 14 12.307 1.934 0.580 0.618 0.769 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 16 11.917 1.825 0.469 0.585 0.800 0.533 CB 1.322 16 residues pruned to eliminate duplicates Z: 12 18.337 2.023 0.535 0.763 0.909 0.364 N 1.551 12 residues pruned to eliminate duplicates Z: 14 16.162 1.950 0.343 0.704 0.923 0.538 N 1.540 14 residues pruned to eliminate duplicates Z: 15 12.711 1.937 0.247 0.695 0.929 0.786 CB 1.268 15 residues pruned to eliminate duplicates Z: 12 18.019 2.069 0.324 0.814 1.000 0.818 CB 1.510 12 residues pruned to eliminate duplicates Z: 25 16.191 1.889 0.394 0.398 0.958 0.375 CB 1.457 25 residues pruned to eliminate duplicates Z: 6 3.966 1.642 0.294 0.412 1.000 0.400 CB 0.916 6 residues pruned to eliminate duplicates Z: 11 13.888 2.125 0.438 0.407 0.900 0.600 CB 1.761 11 residues pruned to eliminate duplicates Z: 15 11.534 2.032 0.178 0.407 0.929 0.429 CB 1.528 15 residues pruned to eliminate duplicates Z: 17 12.138 1.988 0.245 0.448 0.938 0.312 CB 1.380 17 residues pruned to eliminate duplicates Z: 8 10.899 1.784 0.570 0.473 1.000 0.286 N 1.511 8 residues pruned to eliminate duplicates Z: 20 11.762 2.003 0.076 0.424 0.947 0.316 CB 1.430 20 residues pruned to eliminate duplicates Z: 26 13.860 1.943 0.318 0.403 0.840 0.480 CB 1.427 26 residues pruned to eliminate duplicates Z: 27 17.064 1.898 0.429 0.399 0.923 0.500 CA 1.486 27 residues pruned to eliminate duplicates Z: 21 13.154 2.025 0.306 0.349 0.850 0.450 CB 1.541 21 residues pruned to eliminate duplicates Z: 31 14.954 1.886 0.336 0.366 0.900 0.500 CB 1.390 31 residues pruned to eliminate duplicates Z: 8 6.906 1.936 0.378 0.431 0.714 0.714 CA 1.472 8 residues pruned to eliminate duplicates Z: 27 14.711 1.928 0.276 0.415 0.923 0.500 CB 1.388 27 residues pruned to eliminate duplicates Z: 26 14.825 1.958 0.336 0.390 0.880 0.360 CB 1.448 26 residues pruned to eliminate duplicates Z: 7 2.854 1.634 0.403 0.247 0.667 0.500 CA 1.020 7 residues pruned to eliminate duplicates Z: 10 4.335 1.813 0.284 0.309 0.556 0.333 N 1.381 10 residues pruned to eliminate duplicates Z: 42 15.321 1.918 0.380 0.306 0.805 0.415 CB 1.394 50 residues pruned to eliminate duplicates Z: 8 8.544 1.573 0.911 0.695 1.000 0.429 CB 0.899 8 residues pruned to eliminate duplicates Z: 26 10.333 1.782 0.496 0.339 0.800 0.520 CB 1.155 26 residues pruned to eliminate duplicates Z: 24 12.079 1.764 0.608 0.464 0.783 0.522 CB 1.177 24 residues pruned to eliminate duplicates Z: 22 9.812 1.791 0.526 0.246 0.857 0.571 CB 1.225 22 residues pruned to eliminate duplicates Z: 22 10.343 1.746 0.476 0.419 0.714 0.524 CB 1.335 22 residues pruned to eliminate duplicates Z: 16 6.399 1.770 0.467 0.186 0.667 0.333 CB 1.391 16 residues pruned to eliminate duplicates Z: 15 9.777 1.903 0.434 0.321 0.786 0.357 CB 1.485 15 residues pruned to eliminate duplicates Z: 22 10.705 1.868 0.375 0.379 0.762 0.286 CB 1.358 22 residues pruned to eliminate duplicates Z: 12 14.073 1.962 0.664 0.550 0.818 0.636 CB 1.512 12 residues pruned to eliminate duplicates Z: 19 11.584 1.796 0.640 0.401 0.778 0.444 CB 1.322 19 residues pruned to eliminate duplicates Z: 16 8.747 1.813 0.436 0.320 0.800 0.533 CB 1.322 16 residues pruned to eliminate duplicates Z: 17 9.151 1.705 0.619 0.421 0.750 0.375 CB 1.200 17 residues pruned to eliminate duplicates Z: 14 8.023 1.809 0.365 0.412 0.769 0.462 N 1.284 14 residues pruned to eliminate duplicates Z: 8 5.293 1.632 0.155 0.527 0.857 0.286 N 1.206 8 residues pruned to eliminate duplicates Z: 17 11.846 1.879 0.693 0.408 0.812 0.500 CB 1.262 17 residues pruned to eliminate duplicates Z: 14 17.392 1.908 0.643 0.696 0.846 0.615 CB 1.521 13 residues pruned to eliminate duplicates Z: 13 15.684 1.796 0.565 0.789 0.833 0.667 N 1.500 13 residues pruned to eliminate duplicates Z: 17 18.877 1.782 0.689 0.681 0.875 0.625 N 1.517 15 residues pruned to eliminate duplicates Z: 13 12.718 1.732 0.490 0.714 1.000 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 22 19.937 1.776 0.571 0.606 0.952 0.619 CB 1.480 22 residues pruned to eliminate duplicates Z: 9 11.572 1.999 0.480 0.569 0.875 0.750 N 1.478 10 residues pruned to eliminate duplicates Z: 13 20.325 1.909 0.621 0.798 0.917 0.667 CB 1.594 13 residues pruned to eliminate duplicates Z: 12 13.393 1.821 0.625 0.693 0.818 0.182 CB 1.398 12 residues pruned to eliminate duplicates Z: 10 15.323 1.925 0.725 0.719 0.889 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 10 14.014 1.887 0.486 0.779 0.889 0.778 CB 1.465 10 residues pruned to eliminate duplicates Z: 10 6.156 1.723 0.688 0.351 0.889 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 10 5.567 1.701 0.400 0.353 0.889 0.333 CB 1.027 10 residues pruned to eliminate duplicates Z: 7 6.931 1.803 0.254 0.573 1.000 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 10 9.457 1.715 0.367 0.599 1.000 0.778 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 10.358 1.813 0.523 0.855 0.857 0.857 CB 1.221 8 residues pruned to eliminate duplicates Z: 9 9.689 1.763 0.737 0.528 0.875 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 10 12.760 1.738 0.622 0.778 0.889 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 24 11.812 1.713 0.358 0.435 0.870 0.478 CB 1.303 24 residues pruned to eliminate duplicates Z: 13 9.585 1.676 0.388 0.520 0.917 0.667 CB 1.271 13 residues pruned to eliminate duplicates Z: 12 9.865 1.659 0.310 0.676 0.909 0.909 CB 1.281 12 residues pruned to eliminate duplicates Z: 11 4.202 1.519 0.418 0.394 0.700 0.300 CB 0.986 11 residues pruned to eliminate duplicates Z: 8 7.669 1.522 0.883 0.667 0.714 0.429 CB 1.213 8 residues pruned to eliminate duplicates Z: 19 12.015 1.711 0.514 0.609 0.889 0.500 N 1.108 25 residues pruned to eliminate duplicates Z: 15 11.354 1.548 0.513 0.758 0.929 0.643 CB 1.109 15 residues pruned to eliminate duplicates Z: 16 9.500 1.682 0.398 0.432 0.867 0.400 N 1.291 16 residues pruned to eliminate duplicates Z: 16 11.300 1.730 0.508 0.536 0.867 0.533 N 1.246 16 residues pruned to eliminate duplicates Z: 13 8.089 1.631 0.566 0.414 0.917 0.250 N 1.092 13 residues pruned to eliminate duplicates Z: 13 10.259 1.744 0.361 0.545 1.000 0.417 N 1.194 13 residues pruned to eliminate duplicates Z: 14 5.806 1.596 0.269 0.339 0.769 0.385 N 1.232 14 residues pruned to eliminate duplicates Z: 13 8.457 1.711 0.170 0.464 0.917 0.667 CB 1.379 13 residues pruned to eliminate duplicates Z: 11 7.679 1.789 0.251 0.373 1.000 0.200 N 1.242 11 residues pruned to eliminate duplicates Z: 14 10.475 1.756 0.368 0.484 0.923 0.462 N 1.332 14 residues pruned to eliminate duplicates Z: 9 7.423 1.787 0.381 0.453 0.875 0.625 N 1.275 9 residues pruned to eliminate duplicates Z: 13 8.608 1.812 0.325 0.332 0.917 0.500 N 1.357 13 residues pruned to eliminate duplicates Z: 11 6.991 1.808 0.325 0.354 0.800 0.400 CB 1.352 11 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 36 B: 8 C: 8 D: 8 E: 13 F: 16 G: 10 H: 9 I: 15 J: 7 K: 22 L: 17 M: 12 N: 20 O: 13 P: 14 Q: 49 R: 27 S: 10 T: 15 CC for partial structure against native data = 23.98 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.511, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.769 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.773 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.700, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.703, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.703, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.702, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2528 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 516 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 18.610 1.928 0.644 0.743 0.923 0.615 CB 1.419 B: 17 21.502 1.988 0.536 0.708 0.938 0.625 N 1.554 13 residues pruned to eliminate duplicates C: 16 29.068 2.090 0.681 0.855 0.933 0.733 CB 1.689 D: 16 20.081 1.985 0.530 0.779 0.933 0.733 CB 1.431 16 residues pruned to eliminate duplicates E: 7 11.461 1.714 0.781 0.767 1.000 0.667 CB 1.210 F: 17 13.020 2.011 0.378 0.452 0.938 0.625 CB 1.316 6 residues pruned to eliminate duplicates G: 14 31.224 2.226 0.476 0.906 1.000 1.000 CB 1.875 14 residues pruned to eliminate duplicates H: 15 30.392 2.150 0.441 0.884 1.000 0.786 CB 1.894 15 residues pruned to eliminate duplicates I: 15 32.008 2.174 0.730 0.880 0.929 0.929 CB 1.775 15 residues pruned to eliminate duplicates J: 25 12.567 1.804 0.481 0.351 0.792 0.458 CB 1.426 19 residues pruned to eliminate duplicates K: 13 15.489 2.071 0.270 0.770 0.917 0.750 CB 1.460 13 residues pruned to eliminate duplicates L: 11 16.228 2.008 0.378 0.920 1.000 1.000 CB 1.306 M: 16 19.918 1.948 0.437 0.892 1.000 0.933 CB 1.320 N: 14 10.105 1.674 0.528 0.650 0.846 0.692 CB 1.126 O: 7 6.107 2.030 0.411 0.612 0.667 0.667 CB 1.174 P: 19 12.188 1.854 0.478 0.491 0.778 0.556 CB 1.361 13 residues pruned to eliminate duplicates Q: 6 5.677 1.777 0.263 0.759 0.800 0.800 CB 1.123 6 residues pruned to eliminate duplicates R: 12 6.593 1.594 0.487 0.360 0.818 0.455 CB 1.191 S: 13 14.921 1.869 0.503 0.812 0.917 0.833 CB 1.275 11 residues pruned to eliminate duplicates T: 16 26.596 2.092 0.563 0.874 0.867 0.800 CB 1.763 16 residues pruned to eliminate duplicates U: 16 27.785 2.042 0.554 0.868 0.933 0.733 CB 1.771 16 residues pruned to eliminate duplicates V: 12 10.776 1.944 0.082 0.918 1.000 0.909 CB 1.089 12 residues pruned to eliminate duplicates W: 13 19.019 2.022 0.791 0.896 0.917 0.750 CB 1.185 12 residues pruned to eliminate duplicates X: 9 3.564 1.758 0.206 0.317 0.625 0.500 CB 1.164 Y: 16 31.942 2.009 0.615 0.914 1.000 0.867 O 1.797 16 residues pruned to eliminate duplicates Z: 15 12.669 1.976 0.390 0.389 0.929 0.571 CB 1.494 15 residues pruned to eliminate duplicates Z: 11 21.659 1.997 0.651 0.889 1.000 0.900 CB 1.495 13 residues pruned to eliminate duplicates Z: 6 2.255 1.885 0.330 0.856 1.000 0.800 CB 0.297 Z: 16 15.388 1.999 0.471 0.718 0.733 0.600 CB 1.512 16 residues pruned to eliminate duplicates Z: 7 4.347 1.824 0.240 0.438 1.000 0.667 CB 0.836 Z: 25 16.350 2.042 0.357 0.650 0.833 0.625 CB 1.258 20 residues pruned to eliminate duplicates Z: 14 30.718 2.204 0.763 0.927 0.923 0.769 CB 1.664 14 residues pruned to eliminate duplicates Z: 10 11.255 1.704 0.952 0.812 0.778 0.556 CB 1.105 Z: 16 31.074 2.070 0.705 0.854 1.000 0.867 CB 1.679 16 residues pruned to eliminate duplicates Z: 12 13.290 1.754 0.556 0.872 1.000 0.818 CB 1.070 Z: 16 25.522 2.066 0.356 0.887 1.000 0.867 CB 1.695 16 residues pruned to eliminate duplicates Z: 7 13.554 1.951 0.415 0.775 1.000 0.833 N 1.572 8 residues pruned to eliminate duplicates Z: 8 7.482 1.791 0.390 0.716 1.000 0.429 CB 0.935 Z: 11 18.429 1.982 0.820 0.836 0.900 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 11 13.458 1.782 0.499 0.869 0.900 0.900 CB 1.293 11 residues pruned to eliminate duplicates Z: 17 13.315 1.974 0.372 0.476 1.000 0.562 CB 1.259 17 residues pruned to eliminate duplicates Z: 8 5.464 1.702 -0.093 0.658 0.857 0.286 CB 1.348 9 residues pruned to eliminate duplicates Z: 19 25.933 1.934 0.705 0.879 1.000 0.944 CB 1.344 18 residues pruned to eliminate duplicates Z: 10 12.980 1.839 0.706 0.874 1.000 0.667 CB 1.004 Z: 6 3.385 1.194 0.130 0.784 1.000 0.600 N 0.874 Z: 16 21.648 2.031 0.605 0.693 0.933 0.800 CB 1.539 16 residues pruned to eliminate duplicates Z: 16 22.227 2.021 0.512 0.765 1.000 0.800 CB 1.485 18 residues pruned to eliminate duplicates Z: 9 9.408 1.804 0.749 0.601 0.875 0.750 CB 1.094 Z: 14 16.776 2.048 0.710 0.603 0.846 0.538 CB 1.424 14 residues pruned to eliminate duplicates Z: 12 13.496 1.882 0.472 0.740 0.909 0.636 CB 1.303 Z: 7 5.599 1.510 0.295 0.775 0.833 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 22 13.804 1.878 0.468 0.423 0.905 0.571 CB 1.309 22 residues pruned to eliminate duplicates Z: 7 4.630 1.871 0.222 0.797 0.667 0.667 CB 0.957 Z: 15 33.309 2.162 0.692 0.909 1.000 0.786 CB 1.726 15 residues pruned to eliminate duplicates Z: 14 10.070 1.754 0.177 0.495 0.923 0.385 CB 1.473 Z: 10 11.717 1.616 0.527 0.768 0.889 0.667 N 1.404 11 residues pruned to eliminate duplicates Z: 22 9.939 1.865 0.429 0.368 0.714 0.476 CB 1.313 14 residues pruned to eliminate duplicates Z: 8 3.910 1.844 0.482 0.223 0.571 0.429 CB 1.310 Z: 10 4.686 1.789 0.484 0.369 0.778 0.667 CB 0.871 Z: 16 25.301 2.047 0.585 0.889 1.000 0.800 CB 1.450 16 residues pruned to eliminate duplicates Z: 15 16.268 2.044 0.443 0.536 0.929 0.571 CB 1.532 24 residues pruned to eliminate duplicates Z: 8 8.384 1.627 0.640 0.668 0.857 0.857 N 1.186 Z: 11 9.564 1.731 0.364 0.812 0.800 0.700 CB 1.220 10 residues pruned to eliminate duplicates Z: 10 13.023 1.797 0.414 0.812 1.000 0.778 CB 1.302 2 residues pruned to eliminate duplicates Z: 10 5.541 1.766 0.796 0.728 0.778 0.556 CB 0.610 Z: 6 4.815 1.749 -0.030 0.572 1.000 0.400 CB 1.184 Z: 8 3.021 1.676 0.100 0.255 0.857 0.429 CB 0.958 Z: 6 5.963 1.992 -0.004 0.811 1.000 0.800 CB 1.025 5 residues pruned to eliminate duplicates Z: 12 10.775 1.574 0.725 0.756 1.000 0.545 CB 0.953 11 residues pruned to eliminate duplicates Z: 15 26.960 2.043 0.592 0.920 1.000 0.429 CB 1.561 15 residues pruned to eliminate duplicates Z: 11 16.615 2.067 0.357 0.833 1.000 0.800 CB 1.405 11 residues pruned to eliminate duplicates Z: 18 22.312 1.908 0.469 0.861 0.941 0.765 CB 1.508 18 residues pruned to eliminate duplicates Z: 6 4.520 1.696 0.288 0.788 0.800 0.600 CB 0.898 Z: 7 9.876 1.758 0.774 0.535 1.000 0.833 CB 1.249 7 residues pruned to eliminate duplicates Z: 10 4.487 1.490 0.337 0.422 0.889 0.444 CB 0.916 Z: 13 4.937 1.619 0.468 0.678 0.917 0.417 CB 0.555 10 residues pruned to eliminate duplicates Z: 8 3.473 1.548 0.600 0.284 0.714 0.429 CB 0.947 Z: 12 16.906 2.228 0.203 0.846 1.000 1.000 CB 1.413 12 residues pruned to eliminate duplicates Z: 9 3.770 1.502 0.252 0.482 0.750 0.750 CB 0.962 Z: 7 3.958 1.983 0.863 0.835 1.000 0.833 CB 0.328 Z: 13 18.066 1.955 0.867 0.871 1.000 0.750 CB 1.042 Z: 14 11.383 1.604 0.511 0.727 0.769 0.692 CB 1.380 13 residues pruned to eliminate duplicates Z: 12 9.028 1.791 0.311 0.751 0.909 0.636 CB 1.019 12 residues pruned to eliminate duplicates Z: 11 5.101 1.780 -0.024 0.363 0.900 0.500 CB 1.195 Z: 12 21.151 2.133 0.772 0.804 0.909 0.727 CB 1.423 11 residues pruned to eliminate duplicates Z: 9 6.330 1.822 0.080 0.843 0.875 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 7 5.204 1.940 0.263 0.829 1.000 0.833 CB 0.653 Z: 13 20.038 2.004 0.869 0.890 0.833 0.833 CB 1.333 13 residues pruned to eliminate duplicates Z: 10 5.474 1.633 0.425 0.333 0.889 0.556 CB 1.059 Z: 16 33.032 2.111 0.665 0.898 1.000 0.867 CB 1.735 16 residues pruned to eliminate duplicates Z: 9 4.207 1.657 0.311 0.246 0.750 0.250 N 1.223 Z: 9 6.669 1.714 0.024 0.786 1.000 0.875 CB 1.045 Z: 18 12.794 1.903 0.569 0.574 0.765 0.706 CB 1.265 18 residues pruned to eliminate duplicates Z: 13 5.452 1.821 0.206 0.658 0.667 0.250 CB 0.929 13 residues pruned to eliminate duplicates Z: 18 12.627 1.876 0.466 0.539 0.765 0.471 CB 1.401 19 residues pruned to eliminate duplicates Z: 14 9.874 1.550 0.610 0.522 0.846 0.692 N 1.269 8 residues pruned to eliminate duplicates Z: 9 12.520 1.964 0.455 0.891 1.000 0.875 CB 1.113 9 residues pruned to eliminate duplicates Z: 7 8.282 1.699 0.558 0.617 0.833 0.833 CA 1.372 7 residues pruned to eliminate duplicates Z: 10 4.952 1.683 0.521 0.413 0.778 0.667 CB 0.907 8 residues pruned to eliminate duplicates Z: 17 20.141 1.981 0.552 0.786 0.938 0.750 CB 1.358 17 residues pruned to eliminate duplicates Z: 9 4.176 1.645 0.285 0.751 0.750 0.750 CB 0.745 9 residues pruned to eliminate duplicates Z: 8 4.309 1.713 -0.085 0.530 0.857 0.857 CB 1.178 5 residues pruned to eliminate duplicates Z: 7 2.517 1.529 0.708 0.248 0.500 0.333 C 1.051 Z: 26 12.291 1.825 0.389 0.384 0.840 0.520 CB 1.306 15 residues pruned to eliminate duplicates Z: 13 14.389 1.705 0.563 0.681 1.000 0.917 CB 1.319 14 residues pruned to eliminate duplicates Z: 18 7.782 1.853 0.203 0.325 0.765 0.471 CB 1.343 18 residues pruned to eliminate duplicates Z: 7 5.191 1.780 0.605 0.668 0.667 0.500 CB 0.953 7 residues pruned to eliminate duplicates Z: 14 29.663 2.106 0.508 0.892 1.000 0.923 N 1.861 14 residues pruned to eliminate duplicates Z: 6 4.779 1.434 0.797 0.492 0.800 0.600 CB 1.045 Z: 17 21.205 1.966 0.644 0.730 0.938 0.625 CB 1.423 17 residues pruned to eliminate duplicates Z: 6 8.509 2.126 0.338 0.782 1.000 0.800 CB 1.044 Z: 6 3.976 1.685 0.245 0.420 0.800 0.600 N 1.152 Z: 6 2.862 1.654 -0.084 0.354 0.800 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 13 7.289 1.766 0.122 0.551 0.917 0.750 CB 1.102 11 residues pruned to eliminate duplicates Z: 6 6.354 1.779 0.522 0.584 1.000 1.000 CB 0.969 Z: 8 9.648 1.816 0.568 0.452 0.857 0.571 O 1.569 8 residues pruned to eliminate duplicates Z: 9 13.777 2.009 0.543 0.532 1.000 0.375 CB 1.523 9 residues pruned to eliminate duplicates Z: 8 5.076 1.603 0.263 0.513 0.857 0.286 CB 1.092 Z: 7 8.535 1.964 0.121 0.882 1.000 0.833 CB 1.145 6 residues pruned to eliminate duplicates Z: 10 16.926 1.764 1.054 0.866 0.889 0.778 CB 1.282 10 residues pruned to eliminate duplicates Z: 6 2.583 1.688 0.321 0.330 0.600 0.600 CB 1.040 Z: 9 4.651 1.563 0.321 0.621 0.875 0.625 CB 0.812 9 residues pruned to eliminate duplicates Z: 12 7.674 1.697 0.303 0.502 0.909 0.727 CB 1.148 Z: 8 8.655 1.767 0.526 0.764 0.857 0.571 CB 1.120 Z: 8 4.397 1.898 0.036 0.465 0.857 0.857 CB 1.023 7 residues pruned to eliminate duplicates Z: 11 12.352 1.948 0.451 0.885 1.000 0.700 CB 0.998 10 residues pruned to eliminate duplicates Z: 9 3.643 1.403 0.576 0.207 0.750 0.375 CB 1.099 Z: 7 3.674 1.535 0.587 0.396 0.667 0.500 C 1.031 Z: 8 11.897 1.770 0.457 0.835 1.000 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 7 8.015 1.500 0.875 0.862 1.000 0.667 CA 0.854 6 1.593 1.643 0.082 0.295 0.800 0.600 CB 0.630 ? Z: 9 7.922 1.600 0.395 0.892 0.875 0.750 CB 1.030 Z: 6 2.567 1.511 0.550 0.428 0.800 0.800 N 0.660 Z: 9 3.749 1.835 0.081 0.504 1.000 0.750 CB 0.666 Z: 16 26.012 1.953 0.859 0.862 1.000 0.800 CB 1.358 16 residues pruned to eliminate duplicates Z: 19 12.848 1.544 0.627 0.820 0.889 0.778 CB 1.028 16 residues pruned to eliminate duplicates Z: 13 13.215 1.686 0.724 0.783 0.917 0.583 CB 1.116 13 residues pruned to eliminate duplicates Z: 12 9.258 1.895 0.496 0.815 0.636 0.455 CB 1.177 11 residues pruned to eliminate duplicates Z: 15 16.079 1.972 0.541 0.437 0.929 0.429 CB 1.625 18 residues pruned to eliminate duplicates Z: 16 5.988 1.756 0.248 0.419 0.733 0.333 CB 1.047 16 residues pruned to eliminate duplicates Z: 18 9.914 1.769 0.579 0.305 0.824 0.353 CB 1.298 18 residues pruned to eliminate duplicates Z: 11 10.661 1.751 0.781 0.883 1.000 1.000 CB 0.782 10 residues pruned to eliminate duplicates Z: 12 4.937 1.656 0.626 0.274 0.636 0.364 CB 1.122 12 residues pruned to eliminate duplicates Z: 9 13.910 1.815 0.803 0.851 1.000 0.875 CB 1.112 9 residues pruned to eliminate duplicates Z: 7 6.944 1.647 0.413 0.869 1.000 1.000 CB 0.889 Z: 7 3.618 1.837 0.056 0.511 0.667 0.500 CB 1.130 Z: 7 4.886 1.902 0.311 0.472 0.667 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 11 4.452 1.610 0.330 0.455 0.800 0.700 CB 0.860 Z: 11 5.576 1.644 0.106 0.331 0.900 0.300 CB 1.296 11 residues pruned to eliminate duplicates Z: 7 3.768 1.695 0.038 0.488 0.833 0.500 CB 1.062 Z: 10 4.730 1.668 0.512 0.375 0.778 0.444 N 0.919 Z: 13 17.809 1.841 0.584 0.797 1.000 0.583 CB 1.359 13 residues pruned to eliminate duplicates Z: 7 5.526 1.700 0.107 0.796 1.000 0.833 CB 0.925 7 residues pruned to eliminate duplicates Z: 8 2.667 1.811 -0.298 0.612 0.714 0.714 CB 0.998 8 residues pruned to eliminate duplicates Z: 16 14.017 1.999 0.179 0.662 0.933 0.733 CB 1.416 16 residues pruned to eliminate duplicates Z: 7 6.793 1.903 0.710 0.855 1.000 0.833 CB 0.629 7 residues pruned to eliminate duplicates Z: 7 6.944 1.704 0.374 0.515 1.000 0.667 CB 1.193 Z: 7 3.578 1.675 0.106 0.565 0.667 0.333 CB 1.110 9 residues pruned to eliminate duplicates Z: 12 10.832 1.661 0.358 0.581 1.000 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 7 5.199 1.579 0.649 0.541 0.833 0.667 CB 0.940 Z: 8 11.295 1.685 0.320 0.908 1.000 1.000 N 1.363 7 residues pruned to eliminate duplicates Z: 14 4.719 1.797 0.207 0.520 0.923 0.615 CB 0.641 14 residues pruned to eliminate duplicates Z: 16 7.704 1.516 0.572 0.440 0.867 0.733 CB 1.025 16 residues pruned to eliminate duplicates Z: 9 3.577 1.705 0.053 0.472 0.875 0.500 CB 0.828 Z: 11 17.893 1.871 0.917 0.770 1.000 0.700 CB 1.243 16 residues pruned to eliminate duplicates Z: 14 8.045 1.858 0.397 0.259 0.769 0.538 N 1.472 14 residues pruned to eliminate duplicates Z: 9 11.315 1.577 0.530 0.832 1.000 0.750 N 1.244 7 residues pruned to eliminate duplicates Z: 7 10.765 2.004 0.421 0.626 1.000 0.667 CB 1.370 6 residues pruned to eliminate duplicates Z: 15 13.505 1.652 0.447 0.849 0.929 0.714 N 1.205 15 residues pruned to eliminate duplicates Z: 7 5.415 1.537 0.589 0.350 0.833 0.667 O 1.279 Z: 12 3.994 1.550 0.194 0.309 0.727 0.273 CB 1.107 12 residues pruned to eliminate duplicates Z: 12 5.588 1.589 0.759 0.295 0.727 0.455 CB 1.042 Z: 11 9.633 1.677 0.588 0.510 0.800 0.700 N 1.416 15 residues pruned to eliminate duplicates Z: 7 6.776 1.844 0.293 0.538 1.000 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 26 16.168 2.036 0.316 0.546 0.880 0.520 CB 1.311 26 residues pruned to eliminate duplicates Z: 6 4.909 1.389 0.565 0.536 1.000 0.600 CB 0.975 Z: 8 5.445 1.365 0.262 0.780 1.000 0.714 CB 0.934 Z: 17 7.702 1.870 0.425 0.497 0.875 0.562 CB 0.828 7 residues pruned to eliminate duplicates Z: 6 2.831 1.170 0.809 0.381 0.800 0.600 N 0.849 Z: 9 7.754 1.684 0.870 0.373 0.750 0.375 CB 1.329 Z: 9 10.079 1.702 0.427 0.787 1.000 0.625 CB 1.140 9 residues pruned to eliminate duplicates Z: 23 7.350 1.619 0.516 0.369 0.682 0.364 CB 1.077 23 residues pruned to eliminate duplicates 6 1.682 1.525 -0.195 0.217 0.800 0.200 CB 1.069 ? Z: 6 3.019 1.501 0.077 0.501 0.800 0.400 CB 1.042 Z: 13 13.220 1.831 0.426 0.791 1.000 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 2.715 1.735 -0.127 0.563 1.000 0.800 CB 0.754 Z: 15 6.523 1.628 0.354 0.320 0.714 0.429 N 1.351 15 residues pruned to eliminate duplicates Z: 6 2.859 1.482 0.501 0.642 0.600 0.600 CB 0.838 Z: 8 6.116 1.417 0.983 0.867 0.857 0.714 CB 0.702 7 residues pruned to eliminate duplicates Z: 6 2.905 1.358 0.481 0.524 0.800 0.400 CB 0.788 Z: 6 5.611 1.627 0.484 0.526 0.800 0.600 CA 1.266 6 residues pruned to eliminate duplicates Z: 6 5.374 1.570 0.625 0.457 0.800 0.600 CB 1.231 6 residues pruned to eliminate duplicates Z: 16 12.631 1.966 0.434 0.683 0.733 0.533 CB 1.333 16 residues pruned to eliminate duplicates Z: 6 3.024 1.276 0.390 0.649 0.600 0.400 C 1.107 Z: 6 3.224 1.539 0.692 0.282 0.600 0.600 CB 1.180 6 residues pruned to eliminate duplicates 6 0.617 1.731 0.796 0.764 0.400 0.400 CB 0.176 ? Z: 6 2.435 1.682 0.271 0.295 0.800 0.800 CB 0.801 4 residues pruned to eliminate duplicates Z: 16 7.053 1.768 0.529 0.240 0.733 0.400 CB 1.241 16 residues pruned to eliminate duplicates Z: 9 8.664 1.576 0.215 0.823 1.000 0.875 CB 1.210 9 residues pruned to eliminate duplicates Z: 15 19.431 1.875 0.569 0.859 0.929 0.500 N 1.399 15 residues pruned to eliminate duplicates Z: 17 12.024 1.917 0.399 0.535 0.875 0.562 CB 1.238 17 residues pruned to eliminate duplicates Z: 12 5.011 1.645 0.908 0.396 0.727 0.364 N 0.739 12 residues pruned to eliminate duplicates Z: 8 6.869 1.670 0.424 0.779 0.857 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 11 8.564 1.676 0.548 0.861 1.000 0.700 CB 0.767 9 residues pruned to eliminate duplicates Z: 10 12.205 1.703 0.273 0.822 1.000 0.778 CB 1.419 10 residues pruned to eliminate duplicates Z: 15 5.352 1.581 0.013 0.558 0.857 0.643 CB 0.985 10 residues pruned to eliminate duplicates Z: 9 4.579 1.543 0.991 0.796 1.000 0.625 CB 0.407 Z: 8 5.049 1.525 0.480 0.366 0.857 0.429 CB 1.139 Z: 12 4.766 1.570 0.472 0.242 0.818 0.545 CB 1.025 14 residues pruned to eliminate duplicates Z: 16 10.589 1.813 0.368 0.475 0.800 0.267 CB 1.413 17 residues pruned to eliminate duplicates 6 1.323 1.469 0.429 0.412 0.800 0.400 CB 0.386 ? Z: 13 16.877 1.991 0.655 0.907 1.000 1.000 CB 1.051 13 residues pruned to eliminate duplicates Z: 17 7.905 1.678 0.544 0.467 0.875 0.562 CB 0.901 Z: 8 8.227 1.642 0.337 0.714 1.000 0.714 N 1.167 8 residues pruned to eliminate duplicates Z: 10 13.447 1.928 0.514 0.865 1.000 1.000 CB 1.125 10 residues pruned to eliminate duplicates Z: 9 4.066 1.354 0.558 0.681 0.875 0.625 CB 0.659 7 residues pruned to eliminate duplicates Z: 7 2.387 1.229 0.314 0.231 0.833 0.333 CB 0.990 6 1.828 1.385 0.069 0.426 0.600 0.400 O 0.993 ? Z: 7 3.623 1.520 0.182 0.409 0.833 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 6 3.944 1.344 0.681 0.735 0.800 0.600 CB 0.791 Z: 8 6.092 1.657 0.598 0.615 0.857 0.714 N 0.910 Z: 12 12.063 1.762 0.599 0.669 0.818 0.636 CB 1.350 11 residues pruned to eliminate duplicates Z: 6 3.888 1.729 0.730 0.590 0.800 0.400 CB 0.666 6 residues pruned to eliminate duplicates Z: 12 5.549 1.742 0.360 0.301 0.636 0.364 CB 1.386 Z: 7 3.363 1.268 0.957 0.648 0.833 0.667 CB 0.579 7 residues pruned to eliminate duplicates Z: 10 9.074 1.818 0.476 0.558 0.889 0.556 CB 1.197 9 residues pruned to eliminate duplicates Z: 7 4.179 1.474 0.297 0.382 0.833 0.333 CB 1.214 Z: 6 3.289 1.706 0.469 0.483 0.800 0.600 N 0.746 Z: 18 22.314 1.889 0.639 0.863 0.941 0.882 CB 1.362 18 residues pruned to eliminate duplicates Z: 6 3.031 1.862 0.103 0.569 0.800 0.800 CB 0.772 Z: 9 6.065 1.725 0.371 0.633 0.875 0.625 CB 0.914 9 residues pruned to eliminate duplicates Z: 7 2.215 1.312 0.556 0.337 0.667 0.333 N 0.794 Z: 7 5.034 1.739 0.126 0.704 1.000 0.500 CB 0.872 7 residues pruned to eliminate duplicates Z: 7 3.029 1.615 0.025 0.328 0.833 0.667 CB 1.083 Z: 9 7.068 1.844 0.383 0.421 1.000 0.500 CB 1.064 8 residues pruned to eliminate duplicates Z: 8 6.249 1.655 0.373 0.431 0.857 0.429 CB 1.303 Z: 6 4.948 1.583 0.603 0.281 1.000 0.800 CA 1.117 Z: 9 4.394 1.580 0.083 0.476 0.875 0.500 CB 1.063 16 residues pruned to eliminate duplicates Z: 11 7.121 1.779 0.457 0.759 0.600 0.500 CB 1.150 11 residues pruned to eliminate duplicates Z: 8 7.394 1.682 0.422 0.745 0.714 0.714 N 1.313 8 residues pruned to eliminate duplicates Z: 18 12.931 1.746 0.589 0.581 0.882 0.588 CB 1.185 25 residues pruned to eliminate duplicates Z: 9 5.932 1.624 0.534 0.554 0.750 0.375 N 1.065 9 residues pruned to eliminate duplicates Z: 16 23.010 1.959 0.681 0.925 1.000 1.000 CB 1.267 16 residues pruned to eliminate duplicates Z: 8 2.687 1.460 0.084 0.364 0.857 0.429 CB 0.866 6 0.808 1.502 0.575 0.458 0.400 0.200 CB 0.399 ? Z: 9 3.469 1.456 0.715 0.309 0.750 0.625 CB 0.809 Z: 7 2.451 1.393 0.301 0.236 0.833 0.500 CB 0.901 6 1.815 1.277 0.273 0.596 0.800 0.400 CB 0.569 ? Z: 10 6.725 1.848 0.319 0.467 0.889 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 11 2.432 1.431 0.680 0.190 0.600 0.400 CB 0.773 Z: 7 4.361 1.504 0.300 0.407 0.833 0.833 CB 1.206 7 residues pruned to eliminate duplicates Z: 7 4.629 1.507 0.560 0.316 0.833 0.333 N 1.181 7 1.863 1.300 0.301 0.433 0.833 0.333 CB 0.578 ? Z: 15 7.405 1.733 0.312 0.450 0.857 0.500 CB 1.069 15 residues pruned to eliminate duplicates Z: 9 3.776 1.600 0.334 0.363 0.750 0.625 CB 0.966 6 residues pruned to eliminate duplicates Z: 11 5.705 1.490 0.363 0.490 0.900 0.600 CB 0.997 4 residues pruned to eliminate duplicates Z: 13 9.735 1.654 0.641 0.445 0.917 0.667 CB 1.196 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.628 1.712 0.497 0.448 1.000 1.000 CB 0.668 6 residues pruned to eliminate duplicates Z: 7 4.674 1.781 0.438 0.492 0.667 0.667 N 1.126 7 residues pruned to eliminate duplicates Z: 7 6.091 1.765 0.493 0.446 0.833 0.500 N 1.196 7 residues pruned to eliminate duplicates Z: 7 6.791 1.766 0.637 0.448 0.833 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 3.895 1.554 0.458 0.262 0.800 0.200 CA 1.261 Z: 18 15.372 1.907 0.256 0.753 0.941 0.824 CB 1.320 18 residues pruned to eliminate duplicates Z: 17 20.667 2.147 0.407 0.807 1.000 0.875 CB 1.308 17 residues pruned to eliminate duplicates Z: 24 15.305 2.111 0.173 0.626 0.826 0.652 CB 1.386 30 residues pruned to eliminate duplicates Z: 15 20.394 2.006 0.656 0.771 0.929 0.929 CB 1.391 15 residues pruned to eliminate duplicates Z: 20 20.153 1.961 0.650 0.709 0.947 0.579 CB 1.248 20 residues pruned to eliminate duplicates Z: 13 21.193 2.084 0.544 0.818 1.000 0.750 CB 1.443 13 residues pruned to eliminate duplicates Z: 13 20.518 2.045 0.832 0.788 0.917 0.833 CB 1.339 13 residues pruned to eliminate duplicates Z: 15 20.707 2.028 0.676 0.739 0.857 0.786 CB 1.533 15 residues pruned to eliminate duplicates Z: 21 24.266 2.039 0.616 0.748 1.000 0.750 CB 1.320 21 residues pruned to eliminate duplicates Z: 20 19.638 2.001 0.570 0.740 0.947 0.684 CB 1.221 20 residues pruned to eliminate duplicates Z: 31 22.805 1.969 0.501 0.641 0.900 0.633 CB 1.372 31 residues pruned to eliminate duplicates Z: 22 20.106 2.014 0.493 0.685 0.952 0.714 CB 1.293 22 residues pruned to eliminate duplicates Z: 14 24.502 2.069 0.864 0.751 1.000 0.846 CB 1.408 14 residues pruned to eliminate duplicates Z: 21 25.680 2.012 0.681 0.791 1.000 0.850 CB 1.315 21 residues pruned to eliminate duplicates Z: 32 21.917 1.919 0.720 0.639 0.871 0.548 CB 1.202 31 residues pruned to eliminate duplicates Z: 18 27.879 1.890 0.892 0.882 1.000 0.706 CB 1.368 19 residues pruned to eliminate duplicates Z: 19 26.472 1.840 0.716 0.902 1.000 0.944 CB 1.410 19 residues pruned to eliminate duplicates Z: 21 15.355 1.962 0.415 0.653 0.950 0.700 CB 1.129 21 residues pruned to eliminate duplicates Z: 6 5.744 1.732 0.458 0.445 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 6 4.057 1.403 0.362 0.315 1.000 0.800 CA 1.164 6 residues pruned to eliminate duplicates Z: 11 8.578 1.730 0.628 0.578 1.000 0.600 CB 0.894 10 residues pruned to eliminate duplicates Z: 6 2.702 1.285 0.666 0.184 1.000 0.400 CA 0.825 6 residues pruned to eliminate duplicates Z: 11 7.134 1.732 0.485 0.433 0.900 0.500 CB 1.045 11 residues pruned to eliminate duplicates Z: 8 9.853 1.904 0.636 0.679 1.000 0.714 CB 1.014 8 residues pruned to eliminate duplicates Z: 8 10.843 1.908 0.422 0.722 1.000 0.571 CB 1.236 10 residues pruned to eliminate duplicates Z: 7 2.192 1.299 0.599 0.312 1.000 0.333 N 0.530 Z: 7 4.140 1.561 0.074 0.462 1.000 0.833 CB 1.047 7 residues pruned to eliminate duplicates Z: 17 9.960 1.555 0.611 0.519 0.812 0.562 N 1.201 13 residues pruned to eliminate duplicates Z: 6 2.886 1.366 0.439 0.267 1.000 0.600 CB 0.856 6 residues pruned to eliminate duplicates Z: 15 9.282 1.578 0.638 0.506 0.857 0.714 CB 1.113 15 residues pruned to eliminate duplicates Z: 16 6.601 1.635 0.404 0.262 0.867 0.533 CB 1.124 16 residues pruned to eliminate duplicates Z: 11 8.137 1.622 0.502 0.506 0.900 0.800 CB 1.166 11 residues pruned to eliminate duplicates Z: 13 10.194 1.629 0.601 0.514 0.833 0.667 CB 1.336 13 residues pruned to eliminate duplicates Z: 12 11.914 1.709 0.444 0.640 1.000 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 6 2.441 1.780 -0.288 0.426 0.800 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 9 3.439 1.838 0.219 0.418 0.750 0.500 CB 0.788 16 residues pruned to eliminate duplicates Z: 11 9.794 1.759 0.505 0.770 0.900 0.800 CB 1.024 11 residues pruned to eliminate duplicates Z: 16 10.036 1.757 0.582 0.503 0.733 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 15 14.374 1.845 0.475 0.693 1.000 0.571 CB 1.184 14 residues pruned to eliminate duplicates Z: 13 7.113 1.631 0.550 0.591 0.833 0.583 CB 0.894 13 residues pruned to eliminate duplicates Z: 10 11.561 1.843 0.835 0.758 0.889 0.444 CB 1.019 10 residues pruned to eliminate duplicates Z: 10 12.479 1.866 0.593 0.837 0.889 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 11 11.046 1.836 0.553 0.737 0.900 0.700 CB 1.101 11 residues pruned to eliminate duplicates Z: 10 13.167 1.881 0.615 0.806 1.000 0.778 CB 1.106 10 residues pruned to eliminate duplicates Z: 10 12.807 1.886 0.767 0.812 1.000 0.667 CB 0.976 10 residues pruned to eliminate duplicates Z: 9 12.617 1.941 0.695 0.861 0.875 0.750 CB 1.138 9 residues pruned to eliminate duplicates Z: 11 11.994 1.817 0.586 0.710 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 6 2.930 1.745 0.043 0.291 0.800 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 8 13.262 1.692 0.571 0.845 1.000 0.714 N 1.401 8 residues pruned to eliminate duplicates Z: 6 9.465 1.729 0.505 0.788 1.000 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 9 13.106 1.742 0.448 0.885 1.000 0.750 N 1.326 9 residues pruned to eliminate duplicates Z: 10 11.076 1.733 0.442 0.638 1.000 0.556 N 1.298 10 residues pruned to eliminate duplicates Z: 10 10.702 1.702 0.410 0.634 1.000 0.556 N 1.310 10 residues pruned to eliminate duplicates Z: 9 16.656 1.811 0.570 0.824 1.000 0.750 CA 1.565 10 residues pruned to eliminate duplicates Z: 9 13.501 1.811 0.292 0.829 1.000 0.625 CB 1.535 9 residues pruned to eliminate duplicates Z: 10 13.179 1.746 0.442 0.827 1.000 0.667 CB 1.315 10 residues pruned to eliminate duplicates Z: 8 16.091 1.812 0.597 0.779 1.000 0.714 CA 1.644 8 residues pruned to eliminate duplicates Z: 10 11.549 1.707 0.611 0.762 1.000 0.667 CB 1.108 10 residues pruned to eliminate duplicates Z: 8 16.549 1.822 0.646 0.778 1.000 0.714 CB 1.631 8 residues pruned to eliminate duplicates Z: 9 13.373 1.800 0.519 0.805 0.875 0.625 CB 1.515 9 residues pruned to eliminate duplicates Z: 25 23.026 1.994 0.552 0.651 0.917 0.625 CB 1.439 25 residues pruned to eliminate duplicates Z: 11 12.780 2.027 0.477 0.505 0.900 0.700 N 1.493 11 residues pruned to eliminate duplicates Z: 16 29.334 2.162 0.666 0.777 0.933 0.733 N 1.764 16 residues pruned to eliminate duplicates Z: 15 28.882 2.171 0.591 0.851 0.929 0.929 CB 1.781 15 residues pruned to eliminate duplicates Z: 16 31.903 2.112 0.588 0.913 1.000 0.867 CB 1.739 16 residues pruned to eliminate duplicates Z: 25 24.824 1.898 0.749 0.675 0.917 0.667 CB 1.418 25 residues pruned to eliminate duplicates Z: 19 26.775 2.098 0.733 0.653 0.889 0.667 CB 1.693 19 residues pruned to eliminate duplicates Z: 13 36.088 2.229 0.802 0.888 1.000 0.917 CB 1.869 13 residues pruned to eliminate duplicates Z: 15 28.679 2.089 0.829 0.783 0.929 0.714 CB 1.684 15 residues pruned to eliminate duplicates Z: 19 26.584 2.007 0.629 0.735 0.944 0.722 CB 1.642 19 residues pruned to eliminate duplicates Z: 25 20.434 1.881 0.556 0.601 0.875 0.667 CB 1.478 25 residues pruned to eliminate duplicates Z: 24 16.297 1.918 0.628 0.554 0.739 0.522 CB 1.397 24 residues pruned to eliminate duplicates Z: 14 38.991 2.175 0.964 0.875 1.000 0.692 N 1.841 15 residues pruned to eliminate duplicates Z: 7 3.836 1.457 0.301 0.399 1.000 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 15 7.337 1.823 0.530 0.247 0.714 0.571 CB 1.317 15 residues pruned to eliminate duplicates Z: 7 3.377 1.673 0.191 0.314 0.833 0.333 CB 1.020 5 residues pruned to eliminate duplicates Z: 17 20.980 2.022 0.607 0.752 0.938 0.688 CB 1.375 17 residues pruned to eliminate duplicates Z: 20 15.419 1.958 0.283 0.608 0.895 0.684 CB 1.421 19 residues pruned to eliminate duplicates Z: 18 21.598 1.930 0.750 0.701 0.882 0.529 CA 1.463 18 residues pruned to eliminate duplicates Z: 24 15.524 1.882 0.483 0.471 0.870 0.435 CB 1.374 27 residues pruned to eliminate duplicates Z: 17 23.754 1.994 0.709 0.723 0.938 0.562 CB 1.520 17 residues pruned to eliminate duplicates Z: 16 20.589 1.985 0.547 0.691 1.000 0.400 CB 1.453 16 residues pruned to eliminate duplicates Z: 18 17.948 1.959 0.791 0.631 0.824 0.412 CB 1.333 18 residues pruned to eliminate duplicates Z: 15 16.471 1.951 0.776 0.640 0.929 0.714 CB 1.200 15 residues pruned to eliminate duplicates Z: 18 11.552 1.947 0.522 0.495 0.765 0.529 CB 1.242 18 residues pruned to eliminate duplicates Z: 17 24.163 2.047 0.713 0.681 0.938 0.688 CB 1.557 17 residues pruned to eliminate duplicates Z: 12 20.324 1.994 0.764 0.853 0.909 0.909 CB 1.416 12 residues pruned to eliminate duplicates Z: 13 19.942 2.120 0.469 0.814 0.917 0.750 CB 1.535 13 residues pruned to eliminate duplicates Z: 16 15.547 2.066 0.533 0.538 0.800 0.533 CB 1.527 16 residues pruned to eliminate duplicates Z: 17 12.517 2.013 0.386 0.551 0.812 0.688 CB 1.313 18 residues pruned to eliminate duplicates Z: 17 17.339 2.017 0.726 0.645 0.875 0.562 CB 1.242 16 residues pruned to eliminate duplicates Z: 16 15.989 2.029 0.472 0.691 0.867 0.533 CB 1.339 16 residues pruned to eliminate duplicates Z: 24 10.605 1.894 0.562 0.362 0.783 0.565 CB 1.108 15 residues pruned to eliminate duplicates Z: 6 3.922 1.392 0.577 0.728 0.800 0.800 CB 0.813 Z: 12 14.405 1.701 0.816 0.798 0.909 0.545 CB 1.191 26 residues pruned to eliminate duplicates Z: 13 15.315 1.775 0.346 0.899 1.000 0.917 CB 1.323 14 residues pruned to eliminate duplicates Z: 14 16.433 1.752 0.390 0.870 1.000 0.846 CA 1.366 11 residues pruned to eliminate duplicates Z: 13 16.353 1.717 0.553 0.859 1.000 0.917 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 13.685 1.854 0.489 0.820 0.917 0.750 CB 1.183 13 residues pruned to eliminate duplicates Z: 15 10.387 1.820 0.531 0.475 0.786 0.286 CB 1.301 15 residues pruned to eliminate duplicates Z: 16 13.275 1.875 0.402 0.482 0.933 0.467 CB 1.422 18 residues pruned to eliminate duplicates Z: 11 15.923 1.833 0.701 0.845 0.900 0.800 N 1.333 11 residues pruned to eliminate duplicates Z: 16 12.582 1.897 0.549 0.471 0.867 0.667 N 1.314 16 residues pruned to eliminate duplicates Z: 15 10.608 1.878 0.383 0.481 0.929 0.643 N 1.198 16 residues pruned to eliminate duplicates Z: 13 15.375 1.883 0.399 0.738 1.000 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 8 5.859 1.886 0.099 0.200 1.000 0.429 N 1.528 8 residues pruned to eliminate duplicates Z: 6 6.423 1.747 0.521 0.298 1.000 0.400 CA 1.354 6 residues pruned to eliminate duplicates Z: 11 18.116 1.948 0.982 0.866 1.000 0.500 CB 1.087 13 residues pruned to eliminate duplicates Z: 12 13.109 1.816 0.843 0.790 0.818 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 18.509 1.958 0.772 0.790 1.000 0.545 CB 1.247 11 residues pruned to eliminate duplicates Z: 13 13.511 1.846 0.558 0.844 0.833 0.333 CB 1.211 13 residues pruned to eliminate duplicates Z: 12 11.763 1.886 0.417 0.807 0.909 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 13 15.412 1.859 0.719 0.768 0.917 0.583 CB 1.198 13 residues pruned to eliminate duplicates Z: 15 11.535 1.736 0.783 0.840 0.714 0.357 CB 1.040 15 residues pruned to eliminate duplicates Z: 12 19.010 1.978 0.721 0.818 1.000 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 13 13.927 1.842 0.720 0.812 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 12 15.977 1.998 0.622 0.775 0.909 0.455 CB 1.283 12 residues pruned to eliminate duplicates Z: 8 7.848 1.784 0.275 0.710 1.000 0.714 CB 1.078 10 residues pruned to eliminate duplicates Z: 10 8.313 2.088 0.224 0.684 0.889 0.556 CB 1.030 10 residues pruned to eliminate duplicates Z: 11 8.871 1.975 0.529 0.672 0.900 0.500 CB 0.880 11 residues pruned to eliminate duplicates Z: 21 10.258 1.810 0.358 0.451 0.850 0.600 CB 1.155 22 residues pruned to eliminate duplicates Z: 8 11.727 2.088 0.949 0.768 1.000 0.857 CB 0.859 8 residues pruned to eliminate duplicates Z: 13 10.476 1.947 0.629 0.648 0.917 0.667 CB 0.906 13 residues pruned to eliminate duplicates Z: 10 14.410 2.078 0.626 0.682 0.778 0.556 N 1.546 10 residues pruned to eliminate duplicates Z: 14 12.693 1.964 0.534 0.741 0.923 0.692 CB 1.020 14 residues pruned to eliminate duplicates Z: 22 14.996 1.870 0.484 0.593 0.905 0.571 CB 1.192 22 residues pruned to eliminate duplicates Z: 22 18.270 1.908 0.661 0.640 1.000 0.619 CB 1.103 20 residues pruned to eliminate duplicates Z: 12 14.443 2.039 0.362 0.832 1.000 0.727 CB 1.177 12 residues pruned to eliminate duplicates Z: 14 17.505 1.937 0.878 0.744 1.000 0.462 CB 1.074 22 residues pruned to eliminate duplicates Z: 13 19.736 1.911 0.989 0.808 1.000 0.667 CB 1.146 14 residues pruned to eliminate duplicates Z: 13 17.538 1.848 0.989 0.809 1.000 0.333 CB 1.053 13 residues pruned to eliminate duplicates Z: 15 13.586 1.720 0.469 0.678 0.929 0.500 CB 1.313 15 residues pruned to eliminate duplicates Z: 12 14.912 1.852 0.469 0.772 0.909 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 12 17.148 1.909 0.449 0.721 1.000 0.545 CB 1.532 12 residues pruned to eliminate duplicates Z: 15 17.891 1.712 0.570 0.792 1.000 0.571 CB 1.377 13 residues pruned to eliminate duplicates Z: 13 17.118 1.838 0.696 0.761 0.917 0.667 CB 1.371 13 residues pruned to eliminate duplicates Z: 15 9.699 1.744 0.464 0.486 0.786 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 14 17.287 1.760 0.678 0.633 1.000 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 13 13.807 1.784 0.439 0.647 0.917 0.417 CB 1.477 13 residues pruned to eliminate duplicates Z: 16 12.100 1.727 0.516 0.559 0.933 0.467 CB 1.208 16 residues pruned to eliminate duplicates Z: 16 14.076 1.789 0.492 0.625 0.933 0.600 CB 1.297 17 residues pruned to eliminate duplicates Z: 14 14.872 1.821 0.481 0.767 0.923 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 13 11.509 1.968 0.282 0.708 0.917 0.750 CB 1.190 13 residues pruned to eliminate duplicates Z: 11 18.015 2.067 0.371 0.811 1.000 0.900 CB 1.533 11 residues pruned to eliminate duplicates Z: 13 14.058 1.963 0.377 0.717 0.917 0.833 CB 1.346 11 residues pruned to eliminate duplicates Z: 11 12.709 1.991 0.238 0.846 0.900 0.900 CB 1.346 11 residues pruned to eliminate duplicates Z: 12 15.737 2.005 0.343 0.773 0.909 0.818 CB 1.522 12 residues pruned to eliminate duplicates Z: 14 13.755 1.916 0.486 0.640 0.923 0.692 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 16.573 1.998 0.592 0.882 1.000 0.700 CB 1.193 11 residues pruned to eliminate duplicates Z: 12 19.188 1.968 0.702 0.725 0.909 0.455 CB 1.551 12 residues pruned to eliminate duplicates Z: 12 13.890 1.977 0.514 0.735 0.909 0.636 CB 1.246 12 residues pruned to eliminate duplicates Z: 14 13.660 1.956 0.484 0.651 0.923 0.769 CB 1.229 14 residues pruned to eliminate duplicates Z: 11 18.754 1.988 0.657 0.906 1.000 0.500 CB 1.281 11 residues pruned to eliminate duplicates Z: 15 14.644 1.896 0.620 0.626 0.929 0.571 CB 1.219 15 residues pruned to eliminate duplicates Z: 7 5.847 1.753 0.710 0.393 0.833 0.333 CB 1.070 5 residues pruned to eliminate duplicates Z: 8 13.482 2.065 0.605 0.569 0.857 0.571 CA 1.679 8 residues pruned to eliminate duplicates Z: 17 12.775 1.983 0.432 0.420 0.938 0.438 CB 1.304 17 residues pruned to eliminate duplicates Z: 18 12.797 2.003 0.397 0.451 0.882 0.529 CB 1.323 18 residues pruned to eliminate duplicates Z: 32 13.959 1.800 0.479 0.340 0.806 0.452 N 1.391 35 residues pruned to eliminate duplicates Z: 7 8.019 1.636 0.486 0.636 0.833 0.667 CA 1.422 7 residues pruned to eliminate duplicates Z: 22 13.827 1.945 0.377 0.416 0.905 0.667 CB 1.360 22 residues pruned to eliminate duplicates Z: 18 12.000 1.923 0.416 0.320 0.882 0.588 CB 1.478 24 residues pruned to eliminate duplicates Z: 8 7.609 1.497 0.938 0.533 0.857 0.714 CB 1.120 12 residues pruned to eliminate duplicates Z: 6 4.921 1.592 0.867 0.801 0.800 0.600 CA 0.711 6 residues pruned to eliminate duplicates Z: 19 7.966 1.751 0.478 0.298 0.722 0.389 CB 1.258 21 residues pruned to eliminate duplicates Z: 6 2.025 1.338 0.434 0.296 0.800 0.400 C 0.741 Z: 13 18.996 1.798 0.502 0.832 1.000 0.833 CB 1.524 19 residues pruned to eliminate duplicates Z: 13 16.503 1.753 0.480 0.769 1.000 0.667 CB 1.447 13 residues pruned to eliminate duplicates Z: 17 16.940 1.769 0.569 0.644 0.875 0.688 N 1.525 17 residues pruned to eliminate duplicates Z: 21 18.105 1.919 0.525 0.637 0.850 0.700 CB 1.431 21 residues pruned to eliminate duplicates Z: 21 17.112 1.855 0.585 0.611 0.850 0.500 CB 1.378 19 residues pruned to eliminate duplicates Z: 13 15.293 1.683 0.566 0.871 0.917 0.750 CB 1.332 13 residues pruned to eliminate duplicates Z: 12 18.287 1.804 0.493 0.889 1.000 0.909 N 1.474 12 residues pruned to eliminate duplicates Z: 10 14.641 1.779 0.677 0.797 0.889 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 9 10.783 1.710 0.665 0.570 0.875 0.375 CB 1.430 8 residues pruned to eliminate duplicates Z: 10 14.079 1.810 0.667 0.730 0.889 0.667 CB 1.423 11 residues pruned to eliminate duplicates Z: 9 17.912 1.816 0.780 0.811 1.000 0.875 O 1.494 9 residues pruned to eliminate duplicates Z: 10 11.147 1.802 0.452 0.674 1.000 0.667 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 14.888 1.730 0.625 0.821 1.000 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 7 7.610 1.876 0.223 0.573 1.000 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 8 6.628 1.808 0.394 0.688 0.857 0.714 CB 0.976 8 residues pruned to eliminate duplicates Z: 11 9.888 1.824 0.561 0.598 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 6.609 1.707 0.410 0.598 0.818 0.636 CB 0.921 12 residues pruned to eliminate duplicates Z: 19 10.830 1.658 0.556 0.493 0.833 0.611 CB 1.196 19 residues pruned to eliminate duplicates Z: 12 12.739 1.709 0.578 0.696 0.909 0.455 CB 1.310 12 residues pruned to eliminate duplicates Z: 14 14.887 1.636 0.958 0.730 1.000 0.615 CB 1.048 14 residues pruned to eliminate duplicates Z: 10 3.443 1.502 0.807 0.215 0.667 0.333 CB 0.887 10 residues pruned to eliminate duplicates Z: 13 6.791 1.524 0.953 0.276 0.833 0.417 CB 1.018 13 residues pruned to eliminate duplicates Z: 20 12.953 1.726 0.522 0.494 0.842 0.632 N 1.352 20 residues pruned to eliminate duplicates Z: 18 12.715 1.719 0.473 0.477 0.882 0.471 CB 1.412 18 residues pruned to eliminate duplicates Z: 10 7.320 1.748 0.227 0.443 0.889 0.667 CB 1.357 10 residues pruned to eliminate duplicates Z: 14 10.144 1.759 0.428 0.449 0.846 0.615 N 1.396 14 residues pruned to eliminate duplicates Z: 14 9.597 1.814 0.413 0.377 0.846 0.538 N 1.399 14 residues pruned to eliminate duplicates Z: 12 12.638 1.848 0.503 0.530 0.909 0.636 N 1.465 12 residues pruned to eliminate duplicates Z: 20 9.916 1.646 0.533 0.429 0.789 0.474 N 1.230 20 residues pruned to eliminate duplicates Z: 21 10.980 1.732 0.461 0.352 0.800 0.450 CB 1.424 21 residues pruned to eliminate duplicates Z: 15 11.303 1.818 0.286 0.510 0.857 0.643 N 1.492 15 residues pruned to eliminate duplicates Z: 22 9.888 1.673 0.431 0.445 0.762 0.333 N 1.251 22 residues pruned to eliminate duplicates Z: 21 13.216 1.724 0.354 0.452 0.900 0.450 CB 1.478 21 residues pruned to eliminate duplicates Z: 12 11.681 1.904 0.419 0.453 0.909 0.545 N 1.505 12 residues pruned to eliminate duplicates Z: 13 11.761 1.843 0.528 0.385 0.917 0.667 CB 1.486 13 residues pruned to eliminate duplicates Z: 14 9.734 1.805 0.251 0.484 1.000 0.615 CB 1.216 17 residues pruned to eliminate duplicates Z: 6 2.655 1.282 1.076 0.294 0.800 0.600 CB 0.702 6 residues pruned to eliminate duplicates Z: 16 7.768 1.765 0.542 0.314 0.733 0.400 CB 1.235 15 residues pruned to eliminate duplicates 355 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 10 D: 13 E: 8 F: 8 G: 7 H: 14 I: 38 J: 9 K: 7 L: 14 M: 15 N: 9 O: 15 P: 20 Q: 17 R: 12 S: 14 T: 14 U: 14 V: 71 W: 11 CC for partial structure against native data = 26.16 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.504, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.742 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.775 for dens.mod. cycle 4 = 0.300, Contrast = 0.694, Connect. = 0.778 for dens.mod. cycle 5 = 0.300, Contrast = 0.696, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.699, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.698, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.699, Connect. = 0.785 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.786 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2548 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 521 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 19.352 1.942 0.650 0.690 0.875 0.562 CB 1.449 B: 14 27.881 2.153 0.590 0.866 1.000 0.769 CB 1.653 C: 12 17.932 2.118 0.666 0.668 0.909 0.636 CB 1.442 12 residues pruned to eliminate duplicates D: 10 12.081 2.075 0.250 0.909 1.000 0.889 CB 1.102 E: 16 25.925 2.053 0.406 0.878 1.000 0.733 CB 1.683 16 residues pruned to eliminate duplicates F: 16 24.068 2.072 0.434 0.882 0.867 0.800 CB 1.745 16 residues pruned to eliminate duplicates G: 15 30.844 2.109 0.531 0.928 1.000 1.000 N 1.788 14 residues pruned to eliminate duplicates H: 10 11.271 1.861 0.748 0.716 0.778 0.444 CB 1.221 I: 9 6.617 1.949 0.324 0.583 0.750 0.500 CB 1.116 J: 17 22.811 1.903 0.584 0.837 0.938 0.750 CB 1.508 17 residues pruned to eliminate duplicates K: 18 15.989 1.874 0.754 0.663 0.824 0.588 CB 1.232 18 residues pruned to eliminate duplicates L: 15 22.651 2.041 0.841 0.694 0.929 0.643 CB 1.454 16 residues pruned to eliminate duplicates M: 7 5.125 1.907 0.301 0.346 0.667 0.167 O 1.495 N: 13 14.200 1.872 0.563 0.842 0.917 0.750 CB 1.139 O: 35 13.035 1.771 0.380 0.356 0.853 0.412 CB 1.252 P: 6 6.171 1.907 0.456 0.477 0.800 0.800 CB 1.271 6 residues pruned to eliminate duplicates Q: 7 6.658 1.955 0.042 0.512 0.833 0.500 CA 1.582 R: 16 26.208 2.036 0.686 0.890 1.000 0.867 CB 1.419 S: 13 7.126 1.767 0.226 0.342 0.917 0.583 CB 1.230 T: 17 17.319 1.962 0.709 0.678 0.812 0.625 CB 1.349 17 residues pruned to eliminate duplicates U: 10 15.076 1.847 0.688 0.839 0.889 0.889 CB 1.354 9 residues pruned to eliminate duplicates V: 14 24.897 2.150 0.368 0.914 1.000 1.000 CB 1.661 14 residues pruned to eliminate duplicates W: 9 10.906 1.898 0.782 0.818 0.875 0.750 CB 0.988 X: 10 13.471 1.717 0.794 0.771 0.889 0.667 CB 1.290 Y: 16 25.840 2.026 0.801 0.930 1.000 1.000 CB 1.279 16 residues pruned to eliminate duplicates Z: 15 19.374 2.017 0.361 0.816 1.000 0.643 CB 1.433 15 residues pruned to eliminate duplicates Z: 37 15.808 1.937 0.456 0.498 0.806 0.556 CB 1.162 26 residues pruned to eliminate duplicates Z: 9 6.187 1.712 0.568 0.449 0.750 0.625 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 13.601 1.833 0.320 0.835 1.000 0.714 O 1.592 5 residues pruned to eliminate duplicates Z: 15 31.124 2.136 0.460 0.923 1.000 0.857 N 1.874 15 residues pruned to eliminate duplicates Z: 9 5.143 1.862 0.371 0.786 0.875 0.625 CB 0.633 Z: 14 14.397 1.710 0.520 0.775 0.923 0.615 CB 1.305 Z: 16 21.764 2.001 0.418 0.927 1.000 1.000 CB 1.389 16 residues pruned to eliminate duplicates Z: 10 5.874 1.550 0.445 0.512 0.778 0.667 N 1.110 Z: 9 8.264 1.570 0.604 0.700 0.875 0.375 O 1.104 9 residues pruned to eliminate duplicates Z: 38 13.451 1.692 0.518 0.362 0.838 0.378 CB 1.191 35 residues pruned to eliminate duplicates Z: 13 14.964 2.156 0.072 0.909 1.000 0.917 CB 1.327 13 residues pruned to eliminate duplicates Z: 22 11.990 1.845 0.558 0.514 0.714 0.476 CB 1.257 20 residues pruned to eliminate duplicates Z: 17 17.878 1.918 0.829 0.725 0.812 0.562 CB 1.281 17 residues pruned to eliminate duplicates Z: 6 4.081 2.148 -0.106 0.821 0.800 0.800 CB 0.899 Z: 12 9.042 1.820 0.672 0.753 0.909 0.545 CB 0.786 6 residues pruned to eliminate duplicates Z: 8 3.973 1.807 0.356 0.308 0.857 0.429 CB 0.885 Z: 18 23.586 1.951 0.443 0.806 1.000 0.765 CB 1.556 18 residues pruned to eliminate duplicates Z: 12 16.452 1.891 0.600 0.898 1.000 0.909 CB 1.173 10 residues pruned to eliminate duplicates Z: 13 6.911 1.800 0.500 0.371 0.833 0.500 CB 1.018 Z: 11 18.823 2.051 0.526 0.899 1.000 0.900 CB 1.359 12 residues pruned to eliminate duplicates Z: 8 7.134 1.921 0.405 0.838 0.857 0.714 CB 0.871 Z: 8 12.471 1.785 0.425 0.878 0.857 0.857 CA 1.568 8 residues pruned to eliminate duplicates Z: 15 17.917 2.007 0.539 0.698 0.929 0.786 CB 1.394 15 residues pruned to eliminate duplicates Z: 6 3.783 1.836 -0.113 0.521 0.800 0.600 CB 1.272 Z: 10 7.354 1.806 0.475 0.851 0.889 0.667 CB 0.766 10 residues pruned to eliminate duplicates Z: 7 8.894 1.845 0.357 0.688 1.000 0.667 CB 1.221 Z: 24 11.405 1.812 0.313 0.486 0.826 0.391 CB 1.227 24 residues pruned to eliminate duplicates Z: 7 7.078 1.862 0.686 0.520 0.667 0.500 CB 1.354 7 residues pruned to eliminate duplicates Z: 8 16.198 1.863 0.470 0.909 1.000 1.000 N 1.586 9 residues pruned to eliminate duplicates Z: 27 18.886 2.067 0.474 0.606 0.923 0.654 CB 1.191 27 residues pruned to eliminate duplicates Z: 8 2.467 1.700 -0.082 0.204 0.714 0.286 CB 1.188 Z: 10 4.363 1.633 0.189 0.513 0.889 0.556 CB 0.832 Z: 8 7.717 1.645 0.823 0.795 1.000 0.714 CB 0.751 Z: 22 15.737 1.993 0.502 0.640 0.857 0.762 CB 1.173 22 residues pruned to eliminate duplicates Z: 9 13.650 1.783 0.569 0.886 1.000 0.875 CB 1.245 8 residues pruned to eliminate duplicates Z: 14 11.230 1.852 0.275 0.739 0.846 0.615 CB 1.258 14 residues pruned to eliminate duplicates Z: 14 9.470 1.745 0.429 0.536 0.923 0.615 N 1.102 14 residues pruned to eliminate duplicates Z: 12 17.251 1.739 0.619 0.911 1.000 0.909 N 1.309 26 residues pruned to eliminate duplicates Z: 9 3.487 1.706 0.676 0.233 0.625 0.250 CB 0.942 9 residues pruned to eliminate duplicates Z: 17 7.373 1.863 0.210 0.407 0.812 0.625 CB 1.111 20 residues pruned to eliminate duplicates Z: 8 4.054 1.554 0.378 0.355 0.571 0.571 N 1.465 Z: 7 3.466 1.722 -0.255 0.692 0.667 0.500 CB 1.389 7 residues pruned to eliminate duplicates Z: 27 9.434 1.857 0.313 0.366 0.808 0.500 CB 1.085 27 residues pruned to eliminate duplicates Z: 10 4.703 1.539 0.145 0.481 0.778 0.333 O 1.166 Z: 10 11.131 1.797 0.383 0.797 1.000 0.778 CB 1.151 Z: 8 3.143 1.876 -0.036 0.382 0.714 0.429 CB 1.042 4 residues pruned to eliminate duplicates Z: 13 19.747 1.891 0.799 0.892 0.917 0.917 CB 1.313 14 residues pruned to eliminate duplicates Z: 10 4.512 1.716 0.141 0.761 0.889 0.556 CB 0.685 Z: 8 7.443 1.786 0.376 0.500 0.857 0.571 CB 1.336 Z: 6 4.735 1.504 0.429 0.504 1.000 0.600 CB 0.981 Z: 10 6.404 1.747 0.224 0.871 0.889 0.667 CB 0.820 9 residues pruned to eliminate duplicates Z: 21 12.295 1.891 0.259 0.520 0.900 0.650 CB 1.257 15 residues pruned to eliminate duplicates Z: 14 6.109 1.802 0.395 0.490 0.615 0.462 CB 1.106 14 residues pruned to eliminate duplicates Z: 8 6.375 1.552 0.713 0.474 0.857 0.571 N 1.085 Z: 7 4.878 1.513 0.173 0.820 1.000 1.000 CB 0.850 Z: 12 11.605 1.757 0.391 0.868 0.909 0.818 CB 1.151 10 residues pruned to eliminate duplicates Z: 12 14.648 1.740 0.729 0.783 1.000 0.636 CB 1.145 12 residues pruned to eliminate duplicates Z: 10 2.640 1.574 0.165 0.226 0.778 0.667 CB 0.851 8 residues pruned to eliminate duplicates Z: 15 27.443 2.005 0.554 0.921 1.000 0.929 CB 1.656 15 residues pruned to eliminate duplicates Z: 6 3.224 1.782 -0.262 0.437 0.800 0.400 CB 1.461 Z: 9 10.348 1.724 0.361 0.724 1.000 0.500 CB 1.274 Z: 7 6.020 1.733 0.330 0.571 1.000 0.667 CB 0.996 Z: 6 8.743 1.887 0.593 0.555 0.800 0.600 CA 1.541 Z: 12 8.520 1.485 0.534 0.863 0.909 0.545 CB 0.911 Z: 12 15.919 1.937 0.726 0.787 0.909 0.909 CB 1.227 12 residues pruned to eliminate duplicates Z: 9 6.711 1.852 0.310 0.867 0.875 0.875 CB 0.818 9 residues pruned to eliminate duplicates Z: 10 22.216 2.092 0.730 0.901 1.000 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 12 9.677 1.722 0.326 0.711 0.909 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 7.331 1.633 0.250 0.340 0.909 0.273 CB 1.418 Z: 11 6.696 1.783 0.348 0.276 0.800 0.500 N 1.419 11 residues pruned to eliminate duplicates Z: 14 13.733 1.750 0.765 0.871 0.846 0.615 CB 1.063 11 residues pruned to eliminate duplicates Z: 10 8.064 1.729 0.814 0.519 0.889 0.444 CB 0.946 Z: 15 21.992 2.050 0.556 0.843 1.000 0.929 CB 1.372 15 residues pruned to eliminate duplicates Z: 8 4.998 1.771 -0.033 0.822 1.000 0.857 CB 0.834 8 residues pruned to eliminate duplicates Z: 6 5.230 1.880 -0.092 0.612 1.000 1.000 CB 1.232 8 residues pruned to eliminate duplicates Z: 12 6.728 1.703 0.386 0.554 0.727 0.364 CB 1.120 10 residues pruned to eliminate duplicates Z: 14 8.979 1.615 0.432 0.520 0.923 0.615 N 1.144 10 residues pruned to eliminate duplicates Z: 10 10.708 1.925 0.356 0.849 0.778 0.444 CB 1.304 10 residues pruned to eliminate duplicates Z: 14 13.446 1.738 0.604 0.673 1.000 0.846 CB 1.141 14 residues pruned to eliminate duplicates Z: 14 13.564 1.687 0.357 0.901 1.000 0.923 CB 1.173 14 residues pruned to eliminate duplicates Z: 10 5.561 1.621 0.309 0.426 0.778 0.556 N 1.213 13 residues pruned to eliminate duplicates Z: 9 11.333 1.618 0.590 0.778 0.875 0.625 CB 1.392 6 residues pruned to eliminate duplicates Z: 9 13.177 1.826 0.801 0.810 0.875 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 10 11.733 1.820 0.579 0.767 0.889 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 8 3.646 1.511 0.189 0.439 0.857 0.571 CB 0.953 Z: 12 10.272 1.727 0.360 0.509 0.909 0.636 N 1.438 12 residues pruned to eliminate duplicates Z: 9 6.735 1.706 -0.012 0.888 1.000 0.875 CB 1.018 Z: 9 6.344 1.949 0.175 0.569 0.875 0.625 CB 1.047 9 residues pruned to eliminate duplicates Z: 9 4.166 1.587 0.113 0.345 0.875 0.500 CB 1.127 Z: 12 5.971 1.889 0.544 0.493 0.727 0.545 CB 0.855 7 residues pruned to eliminate duplicates Z: 10 6.234 1.971 0.047 0.419 1.000 0.444 CB 1.096 10 residues pruned to eliminate duplicates Z: 8 11.682 1.858 0.544 0.779 1.000 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 11 7.051 1.685 0.136 0.510 0.900 0.500 CB 1.282 11 residues pruned to eliminate duplicates Z: 6 3.547 1.287 0.304 0.412 1.000 0.400 N 1.036 Z: 10 11.410 1.742 0.521 0.569 0.889 0.667 CB 1.510 Z: 11 7.664 2.022 -0.051 0.875 1.000 0.900 CB 0.919 11 residues pruned to eliminate duplicates Z: 6 3.352 1.594 0.214 0.370 0.800 0.400 C 1.113 Z: 19 20.114 1.854 0.663 0.703 0.889 0.611 CA 1.437 16 residues pruned to eliminate duplicates Z: 12 7.158 1.542 0.579 0.735 0.818 0.545 CB 0.877 12 residues pruned to eliminate duplicates Z: 13 12.483 1.687 0.603 0.601 0.917 0.750 CB 1.320 13 residues pruned to eliminate duplicates Z: 12 18.412 1.979 0.431 0.842 1.000 0.727 CB 1.461 14 residues pruned to eliminate duplicates Z: 14 4.183 1.654 0.098 0.400 0.692 0.385 CB 1.026 6 1.999 1.576 -0.077 0.331 0.800 0.600 CB 0.924 ? Z: 12 17.461 1.885 0.563 0.836 0.909 0.636 CB 1.471 12 residues pruned to eliminate duplicates Z: 23 11.439 1.886 0.510 0.460 0.864 0.591 CB 1.032 23 residues pruned to eliminate duplicates Z: 18 14.077 1.733 0.577 0.691 0.824 0.471 CA 1.273 18 residues pruned to eliminate duplicates Z: 18 10.931 1.753 0.498 0.485 0.824 0.412 CB 1.244 18 residues pruned to eliminate duplicates Z: 15 26.738 2.018 0.525 0.912 1.000 0.857 CB 1.645 15 residues pruned to eliminate duplicates Z: 16 19.056 1.966 0.584 0.820 0.933 0.867 CB 1.283 16 residues pruned to eliminate duplicates Z: 14 10.737 1.704 0.256 0.515 1.000 0.538 CB 1.371 17 residues pruned to eliminate duplicates Z: 6 6.909 1.425 0.709 0.722 1.000 0.400 CB 1.038 Z: 6 4.737 1.987 0.039 0.551 1.000 0.800 CB 0.976 6 residues pruned to eliminate duplicates 7 1.966 1.395 0.126 0.408 0.667 0.500 N 0.845 ? Z: 14 12.549 1.982 0.470 0.470 0.923 0.462 CB 1.335 18 residues pruned to eliminate duplicates Z: 10 7.174 1.446 0.415 0.804 1.000 0.444 CB 0.896 9 residues pruned to eliminate duplicates Z: 8 8.091 1.824 0.540 0.769 0.857 0.571 CB 1.001 8 residues pruned to eliminate duplicates Z: 10 12.521 1.588 0.605 0.739 1.000 0.444 N 1.322 11 residues pruned to eliminate duplicates Z: 10 6.263 1.851 0.473 0.429 0.667 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 3.942 1.713 0.282 0.227 0.714 0.429 CA 1.306 Z: 8 5.198 1.744 0.885 0.865 1.000 0.714 CB 0.438 Z: 8 3.213 1.408 0.969 0.430 0.714 0.571 CB 0.659 Z: 7 5.311 1.369 1.197 0.795 0.833 0.833 CA 0.668 Z: 13 13.216 1.761 0.498 0.717 1.000 0.750 CB 1.188 14 residues pruned to eliminate duplicates Z: 6 3.033 1.400 0.706 0.297 0.800 0.600 N 0.890 7 1.629 1.387 0.411 0.534 1.000 0.500 CB 0.329 ? Z: 8 2.435 1.675 0.064 0.332 0.571 0.429 CB 1.087 Z: 20 12.910 1.767 0.563 0.494 0.789 0.526 CB 1.366 20 residues pruned to eliminate duplicates Z: 12 11.639 1.844 0.797 0.608 0.727 0.273 CB 1.315 12 residues pruned to eliminate duplicates Z: 7 12.869 1.950 0.620 0.844 1.000 0.833 N 1.237 7 residues pruned to eliminate duplicates Z: 13 8.830 1.652 0.423 0.642 0.833 0.417 CB 1.140 13 residues pruned to eliminate duplicates Z: 9 6.121 1.649 0.133 0.812 0.875 0.750 CB 1.009 Z: 19 9.498 1.696 0.316 0.418 0.778 0.444 CB 1.406 19 residues pruned to eliminate duplicates Z: 15 7.059 1.531 0.308 0.458 0.929 0.643 CB 1.059 8 residues pruned to eliminate duplicates Z: 10 4.805 1.685 0.168 0.425 0.778 0.444 N 1.132 10 residues pruned to eliminate duplicates Z: 10 11.453 1.915 0.352 0.698 1.000 0.889 CB 1.231 10 residues pruned to eliminate duplicates Z: 18 8.075 1.727 0.577 0.454 0.824 0.471 CB 0.915 18 residues pruned to eliminate duplicates Z: 6 2.381 1.472 0.084 0.446 0.600 0.400 CA 1.176 Z: 11 3.771 1.408 0.383 0.316 0.800 0.400 CB 0.938 Z: 25 16.940 1.829 0.482 0.562 0.833 0.542 CB 1.441 25 residues pruned to eliminate duplicates Z: 6 2.125 1.449 0.245 0.300 0.600 0.400 CB 1.098 Z: 12 11.087 1.776 0.758 0.861 0.818 0.727 CB 0.962 14 residues pruned to eliminate duplicates Z: 7 4.731 1.728 0.138 0.595 0.667 0.667 N 1.345 7 residues pruned to eliminate duplicates Z: 8 7.590 1.767 0.629 0.638 0.857 0.857 N 1.022 Z: 11 5.730 1.626 0.269 0.592 0.800 0.300 CB 1.004 11 residues pruned to eliminate duplicates Z: 10 11.120 1.530 0.459 0.853 1.000 0.889 N 1.228 9 residues pruned to eliminate duplicates Z: 14 6.277 1.841 0.515 0.584 0.692 0.385 CB 0.832 12 residues pruned to eliminate duplicates Z: 9 6.817 1.849 0.142 0.606 0.750 0.625 N 1.376 9 residues pruned to eliminate duplicates Z: 13 3.602 1.516 0.273 0.198 0.750 0.500 CB 1.029 Z: 17 14.438 1.640 0.847 0.480 0.938 0.312 CB 1.297 16 residues pruned to eliminate duplicates Z: 9 6.107 1.407 0.801 0.696 0.625 0.500 O 1.140 Z: 8 10.583 1.728 0.362 0.879 1.000 0.857 CB 1.232 8 residues pruned to eliminate duplicates Z: 8 12.926 1.814 0.347 0.796 1.000 0.429 N 1.543 8 residues pruned to eliminate duplicates Z: 11 12.695 1.764 0.650 0.796 1.000 0.500 CB 1.064 11 residues pruned to eliminate duplicates Z: 6 8.389 1.704 0.584 0.777 1.000 0.800 N 1.089 7 residues pruned to eliminate duplicates Z: 10 16.131 1.715 0.887 0.821 1.000 0.667 CB 1.258 9 residues pruned to eliminate duplicates Z: 16 15.267 1.720 0.495 0.823 0.867 0.667 CB 1.338 16 residues pruned to eliminate duplicates Z: 26 13.446 1.779 0.751 0.528 0.800 0.520 CB 1.050 26 residues pruned to eliminate duplicates Z: 11 15.058 1.909 0.182 0.876 1.000 0.900 CB 1.534 11 residues pruned to eliminate duplicates 8 1.537 1.476 0.376 0.077 0.571 0.143 N 0.867 ? Z: 8 12.440 1.831 0.302 0.859 1.000 0.857 CB 1.451 9 residues pruned to eliminate duplicates Z: 15 6.039 1.727 0.377 0.263 0.786 0.429 CB 1.131 15 residues pruned to eliminate duplicates Z: 18 16.366 1.844 0.458 0.682 1.000 0.765 CB 1.249 21 residues pruned to eliminate duplicates 6 1.163 1.153 0.029 0.296 0.800 0.600 CB 0.688 ? Z: 13 13.077 1.889 0.227 0.876 1.000 0.750 CB 1.184 13 residues pruned to eliminate duplicates Z: 11 14.922 1.866 0.713 0.816 0.900 0.700 CB 1.246 12 residues pruned to eliminate duplicates Z: 8 13.577 1.807 0.735 0.779 0.857 0.714 O 1.493 8 residues pruned to eliminate duplicates Z: 8 6.443 1.563 0.667 0.470 0.714 0.429 N 1.349 8 residues pruned to eliminate duplicates Z: 7 4.514 1.546 0.524 0.439 0.667 0.500 N 1.249 Z: 7 5.654 1.718 0.921 0.580 0.833 0.667 CB 0.777 Z: 16 5.562 1.617 0.382 0.331 0.800 0.467 CB 0.966 Z: 6 2.474 1.908 0.173 0.284 0.600 0.400 N 1.052 6 residues pruned to eliminate duplicates Z: 10 7.255 1.957 0.175 0.533 0.889 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 7 4.214 1.556 0.169 0.409 0.833 0.500 N 1.248 6 residues pruned to eliminate duplicates Z: 11 7.668 1.730 0.148 0.496 1.000 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 17 18.990 1.914 0.774 0.667 0.875 0.875 CB 1.370 18 residues pruned to eliminate duplicates Z: 10 8.741 1.624 0.480 0.472 0.889 0.556 CA 1.403 24 residues pruned to eliminate duplicates Z: 11 9.882 1.927 0.591 0.852 1.000 0.600 CB 0.754 12 residues pruned to eliminate duplicates Z: 15 6.776 1.629 0.631 0.346 0.714 0.429 CB 1.129 15 residues pruned to eliminate duplicates Z: 11 5.666 1.432 0.697 0.445 0.800 0.400 CB 0.975 5 residues pruned to eliminate duplicates Z: 8 3.900 1.576 0.280 0.418 0.857 0.714 CB 0.929 7 residues pruned to eliminate duplicates Z: 10 4.552 1.365 0.824 0.252 0.889 0.667 N 0.913 Z: 15 17.297 1.885 0.682 0.627 0.929 0.714 CB 1.394 15 residues pruned to eliminate duplicates Z: 6 3.646 1.357 0.234 0.450 1.000 0.800 C 1.025 Z: 6 6.151 1.571 0.270 0.770 0.800 0.800 O 1.356 5 residues pruned to eliminate duplicates Z: 29 6.524 1.513 0.471 0.337 0.714 0.357 CB 0.927 19 residues pruned to eliminate duplicates Z: 9 5.536 1.756 -0.136 0.614 1.000 0.625 N 1.158 9 residues pruned to eliminate duplicates Z: 15 5.668 1.753 0.649 0.564 0.786 0.571 CB 0.627 13 residues pruned to eliminate duplicates Z: 17 17.974 1.824 0.655 0.724 0.875 0.500 CB 1.389 17 residues pruned to eliminate duplicates Z: 8 4.039 1.635 0.979 0.775 0.857 0.571 CB 0.432 Z: 7 2.202 1.454 0.512 0.697 0.833 0.833 CB 0.410 7 residues pruned to eliminate duplicates Z: 18 15.353 1.868 0.536 0.487 1.000 0.647 CB 1.315 18 residues pruned to eliminate duplicates Z: 6 9.369 1.571 0.589 0.785 1.000 1.000 CB 1.306 7 residues pruned to eliminate duplicates Z: 15 9.034 1.675 0.619 0.570 0.714 0.429 CB 1.166 15 residues pruned to eliminate duplicates Z: 6 2.764 1.674 0.386 0.425 0.800 0.600 CB 0.720 Z: 9 2.738 1.454 0.239 0.332 1.000 0.375 CB 0.646 Z: 9 10.374 1.705 0.647 0.859 0.875 0.500 CB 1.098 9 residues pruned to eliminate duplicates Z: 11 14.979 1.829 0.649 0.875 1.000 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 11 6.528 1.675 0.264 0.799 0.800 0.500 CB 0.938 10 residues pruned to eliminate duplicates Z: 9 9.096 1.611 0.562 0.598 1.000 0.625 CB 1.164 Z: 6 2.849 1.752 0.452 0.297 0.800 0.200 CB 0.785 Z: 8 4.052 1.317 0.532 0.332 0.857 0.286 CB 1.065 Z: 6 2.567 1.210 0.970 0.517 0.600 0.400 CA 0.789 Z: 7 6.932 1.800 0.439 0.718 0.833 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 21 9.078 1.663 0.352 0.354 0.800 0.550 CB 1.321 15 residues pruned to eliminate duplicates Z: 6 4.325 1.458 0.435 0.518 0.800 0.400 CB 1.135 Z: 12 15.957 1.729 0.678 0.873 1.000 0.818 CB 1.207 25 residues pruned to eliminate duplicates Z: 8 3.239 1.657 0.476 0.279 0.571 0.286 N 1.125 8 residues pruned to eliminate duplicates Z: 8 4.729 1.576 0.855 0.255 0.857 0.571 CB 0.945 5 residues pruned to eliminate duplicates Z: 7 3.949 1.406 0.724 0.809 0.833 0.500 CB 0.610 Z: 9 3.956 1.621 0.589 0.487 1.000 0.625 CB 0.550 9 residues pruned to eliminate duplicates Z: 19 9.435 1.612 0.523 0.519 0.778 0.611 CB 1.143 19 residues pruned to eliminate duplicates Z: 20 6.684 1.808 0.242 0.337 0.684 0.474 CB 1.191 16 residues pruned to eliminate duplicates Z: 12 7.913 1.419 0.598 0.809 0.909 0.545 CB 0.883 12 residues pruned to eliminate duplicates Z: 13 7.694 1.751 0.378 0.827 0.833 0.583 CB 0.832 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 5.844 1.692 0.416 0.440 0.769 0.231 CB 0.935 11 residues pruned to eliminate duplicates Z: 8 4.273 1.227 0.504 0.665 1.000 0.143 N 0.751 Z: 10 13.298 1.555 0.583 0.907 1.000 1.000 N 1.280 12 residues pruned to eliminate duplicates Z: 10 14.143 1.679 0.471 0.824 1.000 0.667 N 1.442 9 residues pruned to eliminate duplicates Z: 10 13.192 1.613 0.586 0.842 1.000 0.778 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 12.442 1.726 0.404 0.869 1.000 0.875 CB 1.326 9 residues pruned to eliminate duplicates Z: 9 9.430 1.711 0.617 0.694 0.750 0.625 N 1.345 9 residues pruned to eliminate duplicates Z: 7 6.386 1.662 0.292 0.627 0.833 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 7 7.074 1.746 0.296 0.723 0.833 0.333 CB 1.253 7 residues pruned to eliminate duplicates Z: 10 10.468 2.069 0.200 0.636 1.000 0.556 CB 1.237 24 residues pruned to eliminate duplicates Z: 8 3.214 1.524 -0.093 0.417 0.857 0.429 N 1.118 8 residues pruned to eliminate duplicates Z: 9 4.528 1.659 0.309 0.411 0.750 0.500 CB 1.079 8 residues pruned to eliminate duplicates 7 1.434 1.366 0.694 0.695 0.833 0.500 CB 0.254 ? Z: 6 5.254 1.551 0.479 0.672 0.800 0.600 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 3.512 1.462 0.565 0.579 0.600 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 6.476 1.809 0.428 0.673 0.857 0.714 N 0.942 8 residues pruned to eliminate duplicates Z: 14 6.759 1.554 0.653 0.357 0.846 0.615 N 1.007 8 residues pruned to eliminate duplicates Z: 8 7.323 1.662 0.750 0.445 1.000 0.857 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 8.488 1.805 0.749 0.455 1.000 1.000 CA 1.259 6 residues pruned to eliminate duplicates Z: 12 8.587 1.721 0.643 0.458 0.818 0.636 N 1.168 12 residues pruned to eliminate duplicates Z: 16 6.795 1.801 0.443 0.237 0.733 0.467 CB 1.250 16 residues pruned to eliminate duplicates Z: 15 9.545 1.952 0.396 0.318 0.786 0.429 CB 1.457 15 residues pruned to eliminate duplicates Z: 9 10.517 1.966 0.629 0.473 0.750 0.500 CA 1.590 9 residues pruned to eliminate duplicates Z: 9 9.522 1.948 0.325 0.529 0.875 0.375 CB 1.448 9 residues pruned to eliminate duplicates Z: 22 12.078 2.091 0.388 0.569 0.810 0.571 CB 1.049 22 residues pruned to eliminate duplicates Z: 26 19.238 2.054 0.376 0.641 0.880 0.640 CB 1.355 26 residues pruned to eliminate duplicates Z: 24 15.720 2.123 0.264 0.654 0.826 0.696 CB 1.282 24 residues pruned to eliminate duplicates Z: 21 13.494 2.144 0.310 0.603 0.850 0.550 CB 1.145 21 residues pruned to eliminate duplicates Z: 32 18.322 2.048 0.552 0.529 0.806 0.516 CB 1.247 32 residues pruned to eliminate duplicates Z: 14 5.241 1.980 0.320 0.320 0.769 0.385 CB 0.882 14 residues pruned to eliminate duplicates Z: 24 14.599 2.051 0.503 0.476 0.870 0.435 CB 1.163 24 residues pruned to eliminate duplicates Z: 25 17.896 2.100 0.440 0.646 0.875 0.708 CB 1.205 25 residues pruned to eliminate duplicates Z: 28 18.451 2.076 0.491 0.520 0.852 0.556 CB 1.321 28 residues pruned to eliminate duplicates Z: 20 13.588 2.139 0.231 0.592 0.895 0.579 CB 1.212 20 residues pruned to eliminate duplicates Z: 16 10.834 2.056 0.172 0.731 0.867 0.667 CB 1.087 16 residues pruned to eliminate duplicates Z: 19 17.349 2.070 0.262 0.789 1.000 0.722 CB 1.214 19 residues pruned to eliminate duplicates Z: 27 15.775 2.032 0.512 0.572 0.885 0.654 CB 1.062 27 residues pruned to eliminate duplicates Z: 18 22.639 2.087 0.695 0.762 0.941 0.765 CB 1.307 18 residues pruned to eliminate duplicates Z: 31 20.732 1.970 0.594 0.576 0.900 0.633 CB 1.245 31 residues pruned to eliminate duplicates Z: 19 23.488 2.066 0.665 0.795 1.000 0.722 CB 1.243 19 residues pruned to eliminate duplicates Z: 20 24.231 2.060 0.777 0.753 1.000 0.737 CB 1.211 20 residues pruned to eliminate duplicates Z: 26 23.160 2.059 0.694 0.651 0.880 0.640 CB 1.311 26 residues pruned to eliminate duplicates Z: 20 22.999 2.059 0.655 0.746 1.000 0.789 CB 1.243 20 residues pruned to eliminate duplicates Z: 29 23.771 2.051 0.682 0.619 0.893 0.679 CB 1.304 29 residues pruned to eliminate duplicates Z: 37 20.021 1.955 0.698 0.532 0.833 0.583 CB 1.169 37 residues pruned to eliminate duplicates Z: 25 21.544 1.929 0.703 0.690 0.917 0.500 CB 1.226 25 residues pruned to eliminate duplicates Z: 29 21.723 1.989 0.639 0.617 0.857 0.607 CB 1.315 29 residues pruned to eliminate duplicates Z: 27 20.403 1.895 0.486 0.706 0.962 0.615 CB 1.224 27 residues pruned to eliminate duplicates Z: 15 7.446 1.742 0.454 0.274 0.929 0.143 CB 1.094 15 residues pruned to eliminate duplicates Z: 6 3.345 1.460 0.389 0.507 1.000 0.200 N 0.733 Z: 19 24.620 1.975 0.613 0.884 1.000 0.778 CB 1.316 25 residues pruned to eliminate duplicates Z: 35 9.902 1.727 0.603 0.377 0.765 0.412 CB 0.915 35 residues pruned to eliminate duplicates Z: 11 10.191 1.726 0.603 0.559 0.900 0.500 CB 1.223 17 residues pruned to eliminate duplicates Z: 8 4.104 1.184 0.752 0.547 0.857 0.143 C 0.833 6 residues pruned to eliminate duplicates Z: 10 10.453 1.807 0.474 0.762 0.889 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 6.344 1.913 0.361 0.489 0.714 0.571 CB 1.303 8 residues pruned to eliminate duplicates Z: 12 10.184 1.754 0.788 0.661 0.727 0.455 CB 1.160 11 residues pruned to eliminate duplicates Z: 11 13.209 1.719 0.646 0.766 1.000 0.600 CB 1.166 12 residues pruned to eliminate duplicates Z: 10 14.038 1.872 0.651 0.810 0.889 0.667 CB 1.300 10 residues pruned to eliminate duplicates Z: 10 13.656 1.846 0.733 0.820 0.889 0.444 CB 1.212 10 residues pruned to eliminate duplicates Z: 11 15.428 1.725 0.888 0.852 0.900 0.500 N 1.232 11 residues pruned to eliminate duplicates Z: 11 11.563 1.741 0.661 0.789 0.800 0.700 CB 1.225 11 residues pruned to eliminate duplicates Z: 7 2.031 1.083 0.874 0.160 0.833 0.667 C 0.744 7 residues pruned to eliminate duplicates Z: 10 10.243 1.763 0.356 0.792 1.000 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 9 11.145 1.805 0.283 0.785 1.000 0.750 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 12.413 1.806 0.414 0.821 1.000 0.875 CB 1.302 8 residues pruned to eliminate duplicates Z: 9 16.220 1.700 0.727 0.869 1.000 0.875 CA 1.426 9 residues pruned to eliminate duplicates Z: 7 6.562 1.677 0.409 0.645 0.833 0.500 N 1.189 7 residues pruned to eliminate duplicates Z: 10 12.348 1.776 0.628 0.803 1.000 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 9 15.586 1.857 0.628 0.795 1.000 0.625 CB 1.407 9 residues pruned to eliminate duplicates Z: 13 6.007 1.742 0.394 0.395 0.583 0.333 N 1.368 13 residues pruned to eliminate duplicates Z: 18 22.668 1.859 0.682 0.829 0.882 0.647 CB 1.499 18 residues pruned to eliminate duplicates Z: 15 26.763 2.086 0.616 0.845 0.929 0.857 CB 1.700 15 residues pruned to eliminate duplicates Z: 16 15.648 1.951 0.590 0.596 0.800 0.600 CB 1.485 16 residues pruned to eliminate duplicates Z: 14 29.895 2.148 0.764 0.757 1.000 0.769 CB 1.741 14 residues pruned to eliminate duplicates Z: 15 24.977 2.054 0.764 0.717 0.929 0.786 CB 1.630 15 residues pruned to eliminate duplicates Z: 18 22.998 2.047 0.545 0.767 0.882 0.882 CB 1.578 18 residues pruned to eliminate duplicates Z: 15 25.738 2.082 0.548 0.833 0.929 0.786 CB 1.724 15 residues pruned to eliminate duplicates Z: 16 26.570 2.056 0.783 0.743 0.933 0.667 CB 1.614 16 residues pruned to eliminate duplicates Z: 22 18.579 1.854 0.637 0.548 0.905 0.619 CB 1.409 22 residues pruned to eliminate duplicates Z: 23 18.163 1.936 0.662 0.530 0.864 0.682 CB 1.353 23 residues pruned to eliminate duplicates Z: 15 25.655 2.072 1.001 0.627 0.857 0.714 CB 1.711 15 residues pruned to eliminate duplicates Z: 17 22.730 1.938 0.733 0.685 0.938 0.562 N 1.523 17 residues pruned to eliminate duplicates Z: 28 14.318 1.836 0.554 0.453 0.778 0.407 CB 1.304 24 residues pruned to eliminate duplicates Z: 18 18.246 1.856 0.836 0.631 0.765 0.471 CB 1.501 18 residues pruned to eliminate duplicates Z: 17 21.411 2.060 0.738 0.665 0.875 0.688 CB 1.467 28 residues pruned to eliminate duplicates Z: 15 23.058 2.021 0.636 0.806 0.929 0.786 CB 1.537 25 residues pruned to eliminate duplicates Z: 15 21.694 2.005 0.618 0.783 0.929 0.714 CB 1.501 15 residues pruned to eliminate duplicates Z: 14 21.843 2.029 0.721 0.722 1.000 0.615 CB 1.420 14 residues pruned to eliminate duplicates Z: 15 18.905 2.024 0.646 0.688 0.857 0.643 CB 1.489 15 residues pruned to eliminate duplicates Z: 14 18.213 2.006 0.732 0.665 0.923 0.692 CB 1.352 14 residues pruned to eliminate duplicates Z: 17 20.191 2.062 0.693 0.668 0.875 0.688 CB 1.415 17 residues pruned to eliminate duplicates Z: 17 21.776 1.960 0.536 0.744 1.000 0.750 CB 1.453 17 residues pruned to eliminate duplicates Z: 17 18.263 1.994 0.696 0.693 0.812 0.625 CB 1.393 17 residues pruned to eliminate duplicates Z: 11 15.197 2.133 0.574 0.763 0.900 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 22 19.487 1.976 0.562 0.562 0.857 0.524 CB 1.514 22 residues pruned to eliminate duplicates Z: 16 20.926 2.107 0.770 0.676 0.867 0.600 CB 1.421 16 residues pruned to eliminate duplicates Z: 21 10.928 1.934 0.709 0.334 0.650 0.300 CB 1.363 21 residues pruned to eliminate duplicates Z: 26 17.672 1.891 0.763 0.461 0.840 0.440 CB 1.313 26 residues pruned to eliminate duplicates Z: 24 16.394 1.960 0.537 0.509 0.870 0.522 CB 1.294 17 residues pruned to eliminate duplicates Z: 13 19.452 1.923 0.512 0.845 1.000 0.750 CB 1.436 13 residues pruned to eliminate duplicates Z: 13 17.269 1.822 0.572 0.861 1.000 0.917 CB 1.279 12 residues pruned to eliminate duplicates Z: 12 15.758 1.920 0.558 0.880 0.909 0.909 CB 1.266 13 residues pruned to eliminate duplicates Z: 13 18.388 1.888 0.496 0.900 1.000 0.833 CB 1.342 13 residues pruned to eliminate duplicates Z: 12 14.298 1.738 0.601 0.777 1.000 0.818 N 1.213 12 residues pruned to eliminate duplicates Z: 12 12.663 1.678 0.696 0.717 1.000 0.818 N 1.102 12 residues pruned to eliminate duplicates Z: 15 19.558 1.952 0.626 0.562 1.000 0.786 N 1.551 15 residues pruned to eliminate duplicates Z: 13 20.824 1.837 0.793 0.896 1.000 0.667 CB 1.307 16 residues pruned to eliminate duplicates Z: 11 16.014 1.949 0.658 0.792 0.900 0.700 CB 1.348 11 residues pruned to eliminate duplicates Z: 15 14.709 1.954 0.419 0.610 0.929 0.786 CB 1.375 15 residues pruned to eliminate duplicates Z: 15 15.024 1.899 0.532 0.629 0.929 0.714 CB 1.315 15 residues pruned to eliminate duplicates Z: 15 18.165 1.959 0.693 0.635 1.000 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 18 13.155 1.864 0.566 0.527 0.882 0.647 N 1.207 18 residues pruned to eliminate duplicates Z: 11 5.085 1.832 0.352 0.059 0.800 0.200 CB 1.452 9 residues pruned to eliminate duplicates Z: 11 11.074 1.797 1.022 0.750 0.800 0.400 CB 0.963 11 residues pruned to eliminate duplicates Z: 13 15.095 1.807 0.832 0.810 0.917 0.417 CB 1.096 11 residues pruned to eliminate duplicates Z: 12 13.383 1.843 0.885 0.814 0.818 0.545 CB 1.080 11 residues pruned to eliminate duplicates Z: 11 15.755 1.952 0.632 0.876 1.000 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 14 15.330 1.793 0.706 0.857 0.923 0.538 CB 1.110 14 residues pruned to eliminate duplicates Z: 13 13.937 1.849 0.625 0.878 0.917 0.750 CB 1.059 13 residues pruned to eliminate duplicates Z: 13 15.704 1.831 0.596 0.812 1.000 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 11 17.364 1.907 0.947 0.814 1.000 0.400 CB 1.125 11 residues pruned to eliminate duplicates Z: 14 12.218 1.747 0.585 0.763 0.923 0.615 CB 1.049 14 residues pruned to eliminate duplicates Z: 10 16.230 1.928 0.790 0.881 1.000 0.667 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 4.245 1.772 0.450 0.391 0.600 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 6.480 2.172 0.353 0.846 1.000 0.600 CB 0.733 6 residues pruned to eliminate duplicates Z: 13 8.627 1.754 0.674 0.670 0.833 0.417 CB 0.870 14 residues pruned to eliminate duplicates Z: 7 7.236 2.082 0.173 0.826 1.000 0.833 CB 0.913 7 residues pruned to eliminate duplicates Z: 11 15.840 2.010 0.890 0.890 1.000 0.900 CB 0.948 10 residues pruned to eliminate duplicates Z: 12 17.155 1.949 0.687 0.876 1.000 0.727 CB 1.144 16 residues pruned to eliminate duplicates Z: 11 12.475 1.937 0.638 0.849 1.000 0.800 CB 0.922 11 residues pruned to eliminate duplicates Z: 13 16.493 1.836 0.711 0.736 1.000 0.667 CB 1.226 11 residues pruned to eliminate duplicates Z: 12 13.406 1.874 0.573 0.839 1.000 0.636 CB 1.024 13 residues pruned to eliminate duplicates Z: 11 12.712 1.907 0.732 0.810 0.900 0.400 CB 1.032 11 residues pruned to eliminate duplicates Z: 15 13.533 1.798 0.353 0.655 0.929 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 8 2.664 1.508 0.171 0.263 0.714 0.143 N 1.046 5 residues pruned to eliminate duplicates Z: 14 16.214 1.918 0.330 0.750 1.000 0.462 CB 1.411 15 residues pruned to eliminate duplicates Z: 13 13.787 1.917 0.233 0.766 0.917 0.583 CB 1.452 13 residues pruned to eliminate duplicates Z: 13 16.304 1.951 0.444 0.773 0.917 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 13 16.802 2.010 0.393 0.789 0.917 0.667 CB 1.466 13 residues pruned to eliminate duplicates Z: 13 13.326 1.984 0.503 0.646 0.750 0.417 CB 1.501 13 residues pruned to eliminate duplicates Z: 12 14.147 1.984 0.558 0.576 0.818 0.364 CB 1.567 13 residues pruned to eliminate duplicates Z: 13 19.098 1.896 0.656 0.790 1.000 0.417 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 11.242 1.971 0.376 0.618 0.727 0.545 CB 1.538 12 residues pruned to eliminate duplicates Z: 13 14.047 2.011 0.499 0.594 0.833 0.417 CB 1.474 13 residues pruned to eliminate duplicates Z: 14 11.016 1.818 0.470 0.566 0.846 0.385 CB 1.268 14 residues pruned to eliminate duplicates Z: 13 15.232 2.017 0.496 0.690 1.000 0.833 CB 1.225 10 residues pruned to eliminate duplicates Z: 13 16.510 1.923 0.523 0.797 1.000 0.917 CB 1.255 13 residues pruned to eliminate duplicates Z: 16 13.131 1.943 0.541 0.590 0.867 0.733 CB 1.199 16 residues pruned to eliminate duplicates Z: 15 14.251 1.945 0.479 0.646 0.929 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 14 15.223 1.972 0.582 0.633 0.923 0.615 CB 1.294 14 residues pruned to eliminate duplicates Z: 13 11.968 1.950 0.503 0.682 1.000 0.667 CB 0.998 13 residues pruned to eliminate duplicates Z: 12 15.156 1.946 0.492 0.749 0.909 0.727 CB 1.386 14 residues pruned to eliminate duplicates Z: 11 19.580 2.034 0.605 0.905 1.000 0.900 CB 1.349 12 residues pruned to eliminate duplicates Z: 12 16.414 1.937 0.501 0.902 1.000 0.909 CB 1.214 12 residues pruned to eliminate duplicates Z: 13 14.405 1.951 0.453 0.678 0.917 0.750 CB 1.359 13 residues pruned to eliminate duplicates Z: 13 11.434 1.941 0.397 0.736 0.833 0.833 CB 1.181 13 residues pruned to eliminate duplicates Z: 13 13.996 2.037 0.418 0.688 0.917 0.833 CB 1.285 13 residues pruned to eliminate duplicates Z: 18 8.305 1.649 0.387 0.381 0.882 0.412 CB 1.133 18 residues pruned to eliminate duplicates Z: 9 4.130 1.687 0.321 0.439 0.750 0.500 CB 0.931 7 residues pruned to eliminate duplicates Z: 9 10.350 1.773 0.091 0.868 1.000 0.875 CB 1.383 9 residues pruned to eliminate duplicates Z: 7 6.631 1.813 0.535 0.475 0.833 0.833 CB 1.198 7 residues pruned to eliminate duplicates Z: 12 11.697 1.697 0.528 0.651 0.909 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 14 13.001 1.710 0.713 0.625 0.923 0.538 CB 1.185 14 residues pruned to eliminate duplicates Z: 14 12.855 1.676 0.798 0.625 0.846 0.385 CB 1.244 14 residues pruned to eliminate duplicates Z: 17 8.716 1.684 0.522 0.432 0.812 0.438 CB 1.122 17 residues pruned to eliminate duplicates Z: 13 9.624 1.643 0.682 0.705 0.917 0.583 CB 0.911 15 residues pruned to eliminate duplicates Z: 14 17.638 1.586 0.870 0.825 0.923 0.615 N 1.349 24 residues pruned to eliminate duplicates Z: 17 17.714 1.641 0.877 0.807 0.938 0.500 CB 1.174 14 residues pruned to eliminate duplicates Z: 12 11.131 1.446 0.832 0.664 0.909 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 14 8.422 1.628 0.537 0.416 0.846 0.462 CB 1.205 14 residues pruned to eliminate duplicates Z: 12 9.608 1.671 0.438 0.501 0.909 0.455 CB 1.324 12 residues pruned to eliminate duplicates Z: 13 7.708 1.727 0.269 0.439 0.833 0.333 N 1.297 13 residues pruned to eliminate duplicates Z: 14 6.527 1.663 0.230 0.397 0.769 0.231 N 1.283 14 residues pruned to eliminate duplicates Z: 9 6.799 1.722 0.672 0.287 0.750 0.125 N 1.415 9 residues pruned to eliminate duplicates Z: 8 7.134 1.632 0.963 0.273 0.857 0.000 CA 1.270 8 residues pruned to eliminate duplicates Z: 25 10.935 1.703 0.729 0.355 0.708 0.208 CB 1.252 25 residues pruned to eliminate duplicates Z: 15 5.741 1.719 0.298 0.266 0.714 0.357 CB 1.257 15 residues pruned to eliminate duplicates Z: 29 12.605 1.662 0.506 0.464 0.821 0.357 CB 1.202 29 residues pruned to eliminate duplicates Z: 18 7.384 1.646 0.779 0.238 0.706 0.353 CB 1.174 18 residues pruned to eliminate duplicates Z: 7 8.353 1.803 0.756 0.533 0.833 0.500 CB 1.251 7 residues pruned to eliminate duplicates Z: 23 9.792 1.698 0.750 0.356 0.682 0.273 CB 1.204 23 residues pruned to eliminate duplicates Z: 8 5.052 1.616 0.425 0.316 0.857 0.571 CB 1.185 8 residues pruned to eliminate duplicates Z: 27 10.880 1.717 0.465 0.408 0.808 0.385 CB 1.157 27 residues pruned to eliminate duplicates Z: 30 9.821 1.761 0.580 0.319 0.690 0.310 CB 1.160 30 residues pruned to eliminate duplicates Z: 8 6.941 1.705 0.793 0.441 0.857 0.286 CB 1.064 8 residues pruned to eliminate duplicates Z: 14 11.607 1.924 0.454 0.419 0.923 0.308 CB 1.357 14 residues pruned to eliminate duplicates Z: 11 10.460 2.088 0.257 0.471 0.900 0.500 CB 1.442 11 residues pruned to eliminate duplicates Z: 15 8.569 1.949 0.213 0.346 0.929 0.500 CB 1.233 15 residues pruned to eliminate duplicates Z: 10 12.026 2.074 0.249 0.532 1.000 0.333 CB 1.499 10 residues pruned to eliminate duplicates Z: 19 12.391 1.916 0.325 0.466 0.944 0.500 CB 1.260 19 residues pruned to eliminate duplicates Z: 17 11.537 1.958 0.361 0.491 0.938 0.750 CB 1.165 17 residues pruned to eliminate duplicates Z: 10 12.197 2.121 0.320 0.491 0.889 0.556 CB 1.649 10 residues pruned to eliminate duplicates Z: 12 8.543 2.022 0.316 0.384 0.818 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 12 8.530 2.031 0.131 0.409 0.909 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 11 10.544 2.075 0.397 0.477 0.900 0.600 CB 1.308 11 residues pruned to eliminate duplicates Z: 28 15.342 1.893 0.428 0.464 0.889 0.593 CB 1.274 28 residues pruned to eliminate duplicates Z: 17 9.155 1.909 0.348 0.390 0.812 0.562 CB 1.230 17 residues pruned to eliminate duplicates Z: 27 13.426 1.859 0.532 0.368 0.808 0.346 CB 1.319 27 residues pruned to eliminate duplicates Z: 20 14.385 1.946 0.555 0.363 0.842 0.526 CB 1.502 20 residues pruned to eliminate duplicates Z: 9 6.276 1.758 0.407 0.246 0.875 0.250 N 1.374 9 residues pruned to eliminate duplicates Z: 9 5.380 1.707 0.333 0.177 0.875 0.125 N 1.411 9 residues pruned to eliminate duplicates Z: 14 7.524 1.761 0.393 0.309 0.769 0.231 CB 1.365 14 residues pruned to eliminate duplicates Z: 16 9.828 1.819 0.558 0.305 0.867 0.333 CB 1.283 16 residues pruned to eliminate duplicates Z: 9 4.507 1.773 0.596 0.143 0.750 0.125 CB 1.167 9 residues pruned to eliminate duplicates Z: 28 15.853 1.785 0.512 0.380 0.889 0.519 CB 1.444 28 residues pruned to eliminate duplicates Z: 24 13.819 1.719 0.646 0.389 0.870 0.522 CB 1.317 24 residues pruned to eliminate duplicates Z: 20 13.793 1.791 0.633 0.350 0.947 0.526 CB 1.343 20 residues pruned to eliminate duplicates Z: 15 11.294 1.806 0.448 0.513 0.857 0.429 CB 1.328 15 residues pruned to eliminate duplicates Z: 11 11.753 1.785 0.624 0.442 0.900 0.500 CB 1.511 11 residues pruned to eliminate duplicates Z: 13 11.224 1.624 0.802 0.387 0.917 0.417 CA 1.361 13 residues pruned to eliminate duplicates Z: 11 12.272 1.822 0.353 0.572 1.000 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 15 11.204 1.823 0.437 0.470 0.929 0.357 CB 1.270 15 residues pruned to eliminate duplicates Z: 23 17.348 1.882 0.571 0.552 0.818 0.500 CB 1.454 23 residues pruned to eliminate duplicates Z: 13 6.950 1.827 0.110 0.442 0.833 0.333 CB 1.260 13 residues pruned to eliminate duplicates Z: 11 7.101 1.904 0.453 0.459 0.700 0.400 CB 1.209 11 residues pruned to eliminate duplicates Z: 20 13.871 1.785 0.355 0.609 0.895 0.579 N 1.327 20 residues pruned to eliminate duplicates Z: 13 14.274 1.868 0.601 0.715 0.917 0.750 CB 1.238 13 residues pruned to eliminate duplicates Z: 27 17.544 1.851 0.593 0.576 0.846 0.500 CB 1.282 27 residues pruned to eliminate duplicates Z: 13 16.536 1.903 0.656 0.702 0.833 0.583 CB 1.512 13 residues pruned to eliminate duplicates Z: 16 14.688 1.846 0.583 0.594 0.867 0.467 CB 1.369 16 residues pruned to eliminate duplicates Z: 23 14.607 1.878 0.372 0.488 0.864 0.455 CB 1.417 23 residues pruned to eliminate duplicates Z: 7 5.983 1.905 0.555 0.484 0.500 0.500 O 1.676 7 residues pruned to eliminate duplicates Z: 7 11.437 1.990 0.428 0.778 0.833 0.667 CB 1.543 7 residues pruned to eliminate duplicates Z: 7 12.972 1.853 1.026 0.625 0.833 0.667 CB 1.504 7 residues pruned to eliminate duplicates Z: 14 13.290 1.770 0.883 0.441 0.846 0.385 N 1.388 14 residues pruned to eliminate duplicates Z: 14 19.417 1.789 0.833 0.833 0.923 0.692 CB 1.335 14 residues pruned to eliminate duplicates Z: 13 3.998 1.757 0.222 0.242 0.667 0.250 CB 1.086 10 residues pruned to eliminate duplicates Z: 6 3.603 1.417 0.727 0.290 0.800 0.600 O 1.041 8 residues pruned to eliminate duplicates 338 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 6 E: 11 F: 11 G: 13 H: 11 I: 35 J: 10 K: 15 L: 12 M: 10 N: 15 O: 24 P: 16 Q: 14 R: 13 S: 11 T: 71 U: 10 V: 9 CC for partial structure against native data = 24.39 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.508, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.675, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.695, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.695, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.695, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.695, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2588 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 531 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 16.500 1.855 0.543 0.694 0.889 0.667 CB 1.279 B: 16 24.953 1.997 0.632 0.898 1.000 0.733 CB 1.414 C: 13 14.572 1.909 0.646 0.885 1.000 0.750 CB 0.966 D: 20 16.090 1.833 0.653 0.630 0.842 0.684 CB 1.280 20 residues pruned to eliminate duplicates E: 16 32.559 2.045 0.874 0.944 1.000 0.867 CB 1.519 F: 6 9.749 1.943 0.127 0.854 1.000 0.600 CB 1.470 6 residues pruned to eliminate duplicates G: 17 26.590 2.051 0.693 0.879 1.000 0.875 CB 1.388 17 residues pruned to eliminate duplicates H: 12 9.987 1.802 0.510 0.362 0.909 0.545 CB 1.412 I: 16 12.031 1.934 0.367 0.672 0.867 0.667 CB 1.156 16 residues pruned to eliminate duplicates J: 15 23.886 1.957 0.461 0.904 1.000 0.857 CB 1.590 15 residues pruned to eliminate duplicates K: 11 8.564 1.705 0.517 0.484 0.800 0.300 O 1.330 L: 7 11.588 1.979 0.319 0.740 1.000 0.667 CB 1.462 M: 16 17.128 1.871 0.775 0.668 0.800 0.467 CB 1.425 16 residues pruned to eliminate duplicates N: 9 7.138 1.845 0.116 0.848 1.000 0.750 CB 0.909 8 residues pruned to eliminate duplicates O: 15 28.773 2.073 0.580 0.899 1.000 0.714 CB 1.678 16 residues pruned to eliminate duplicates P: 18 12.316 1.955 0.327 0.497 0.941 0.588 CB 1.227 Q: 12 13.137 1.963 0.282 0.815 0.818 0.545 CB 1.464 7 residues pruned to eliminate duplicates R: 8 14.751 2.014 0.285 0.851 1.000 0.857 CB 1.594 S: 15 27.896 2.059 0.717 0.918 1.000 0.786 CB 1.487 15 residues pruned to eliminate duplicates T: 15 24.373 1.989 0.597 0.872 1.000 0.857 CB 1.495 15 residues pruned to eliminate duplicates U: 14 25.083 2.246 0.369 0.869 1.000 0.923 CB 1.654 14 residues pruned to eliminate duplicates V: 12 14.814 2.072 0.559 0.811 0.727 0.636 CB 1.450 12 residues pruned to eliminate duplicates W: 16 18.588 2.050 0.264 0.832 1.000 0.800 CB 1.390 16 residues pruned to eliminate duplicates X: 17 16.482 1.970 0.567 0.553 0.938 0.562 CB 1.352 18 residues pruned to eliminate duplicates Y: 18 10.974 1.867 0.358 0.420 0.941 0.588 CB 1.212 18 residues pruned to eliminate duplicates Z: 17 21.302 1.949 0.856 0.713 0.938 0.562 CB 1.295 19 residues pruned to eliminate duplicates Z: 8 5.529 2.017 0.880 0.782 0.857 0.571 CB 0.501 Z: 9 8.306 1.798 0.536 0.818 0.875 0.500 CB 0.922 9 residues pruned to eliminate duplicates Z: 13 21.681 2.159 0.319 0.915 1.000 0.917 CB 1.553 13 residues pruned to eliminate duplicates Z: 17 19.336 1.951 0.612 0.718 0.875 0.562 CB 1.443 17 residues pruned to eliminate duplicates Z: 14 24.018 2.070 0.565 0.840 1.000 0.769 CA 1.534 14 residues pruned to eliminate duplicates Z: 16 11.215 1.859 0.368 0.428 1.000 0.400 CB 1.226 16 residues pruned to eliminate duplicates Z: 17 22.169 1.865 0.653 0.835 0.938 0.750 CB 1.437 17 residues pruned to eliminate duplicates Z: 16 20.176 1.991 0.153 0.915 1.000 0.933 CB 1.604 16 residues pruned to eliminate duplicates Z: 11 15.550 2.072 0.361 0.810 0.900 0.700 CB 1.479 8 residues pruned to eliminate duplicates Z: 19 12.067 1.918 0.396 0.596 0.778 0.611 CB 1.246 19 residues pruned to eliminate duplicates Z: 10 4.322 1.876 0.178 0.440 0.778 0.556 CB 0.891 Z: 18 17.709 1.870 0.456 0.674 0.941 0.471 CB 1.427 18 residues pruned to eliminate duplicates Z: 10 11.993 1.682 0.933 0.749 0.889 0.667 CB 1.107 Z: 6 7.834 2.072 0.435 0.721 0.800 0.600 CB 1.206 Z: 20 14.666 1.975 0.440 0.476 0.842 0.579 CB 1.440 9 residues pruned to eliminate duplicates Z: 12 9.446 1.877 0.789 0.536 0.818 0.636 CB 1.001 Z: 9 14.083 1.746 0.831 0.867 0.875 0.875 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 4.887 1.939 0.432 0.820 0.857 0.714 CB 0.588 Z: 14 18.803 1.774 0.703 0.784 1.000 0.538 N 1.345 11 residues pruned to eliminate duplicates Z: 6 6.748 1.680 0.240 0.827 0.800 0.800 N 1.364 6 residues pruned to eliminate duplicates Z: 13 15.185 1.897 0.688 0.874 1.000 0.500 CB 0.997 14 residues pruned to eliminate duplicates Z: 8 4.636 1.548 0.324 0.419 0.714 0.571 O 1.303 Z: 9 16.357 1.783 0.521 0.883 1.000 1.000 CA 1.542 10 residues pruned to eliminate duplicates Z: 8 15.637 1.917 0.617 0.835 1.000 0.714 CB 1.428 7 residues pruned to eliminate duplicates Z: 12 10.011 1.654 0.529 0.540 0.909 0.364 O 1.262 Z: 9 8.159 1.886 0.213 0.766 0.875 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 8 4.405 1.690 0.226 0.345 0.857 0.571 O 1.109 Z: 6 3.477 1.425 0.433 0.415 1.000 0.600 CB 0.833 Z: 6 4.822 1.824 0.251 0.795 0.600 0.400 CB 1.216 Z: 17 30.183 2.069 0.828 0.932 1.000 0.875 CB 1.393 16 residues pruned to eliminate duplicates Z: 7 3.574 1.552 0.440 0.484 1.000 0.833 CB 0.663 6 residues pruned to eliminate duplicates Z: 11 5.100 1.830 0.243 0.480 0.700 0.400 CB 1.033 Z: 6 3.753 1.264 0.636 0.553 0.800 0.400 CB 0.964 Z: 9 13.834 1.849 0.553 0.885 1.000 0.750 CB 1.230 Z: 14 14.331 2.014 0.131 0.796 0.923 0.769 CB 1.458 14 residues pruned to eliminate duplicates Z: 6 3.210 1.292 -0.057 0.681 1.000 1.000 CB 0.997 Z: 9 5.996 1.599 0.503 0.502 1.000 0.625 CB 0.880 Z: 13 10.858 1.720 0.610 0.864 0.917 0.833 CB 0.906 Z: 12 7.969 1.775 0.515 0.759 1.000 0.727 CB 0.710 6 residues pruned to eliminate duplicates Z: 19 11.023 1.968 0.362 0.431 0.833 0.500 CB 1.250 19 residues pruned to eliminate duplicates Z: 30 14.763 1.796 0.464 0.371 0.862 0.345 CB 1.389 11 residues pruned to eliminate duplicates Z: 12 9.403 1.776 0.480 0.463 0.909 0.636 CB 1.232 9 residues pruned to eliminate duplicates Z: 18 19.182 2.121 0.285 0.763 1.000 0.882 CB 1.352 14 residues pruned to eliminate duplicates Z: 6 6.800 1.716 0.388 0.561 1.000 0.800 N 1.204 6 residues pruned to eliminate duplicates Z: 8 3.523 1.673 0.076 0.705 0.857 0.429 CB 0.716 Z: 9 12.418 1.835 0.984 0.820 0.750 0.625 CB 1.218 Z: 9 5.253 1.801 0.489 0.505 0.875 0.500 CB 0.788 Z: 9 10.027 1.793 0.528 0.538 0.875 0.500 CB 1.424 Z: 7 8.106 1.580 0.911 0.812 0.833 0.500 CB 1.002 7 residues pruned to eliminate duplicates 6 1.900 1.754 0.347 0.606 1.000 0.800 CB 0.325 ? Z: 7 16.390 1.798 1.079 0.853 1.000 1.000 N 1.323 8 residues pruned to eliminate duplicates Z: 12 12.604 1.826 0.488 0.814 1.000 0.727 CB 1.065 13 residues pruned to eliminate duplicates Z: 6 10.388 1.775 0.577 0.824 1.000 1.000 CB 1.254 Z: 12 4.096 1.701 0.553 0.121 0.636 0.364 CB 1.184 12 residues pruned to eliminate duplicates Z: 12 19.803 1.863 0.724 0.862 1.000 0.727 CB 1.365 8 residues pruned to eliminate duplicates Z: 8 3.082 1.883 0.359 0.427 0.571 0.429 CB 0.859 7 residues pruned to eliminate duplicates Z: 13 16.453 1.816 0.568 0.837 0.917 0.750 CB 1.360 12 residues pruned to eliminate duplicates Z: 8 11.266 1.902 0.563 0.668 0.857 0.714 CB 1.431 8 residues pruned to eliminate duplicates Z: 14 13.898 1.748 0.580 0.784 0.923 0.692 CB 1.177 14 residues pruned to eliminate duplicates Z: 9 8.342 1.663 0.541 0.521 0.875 0.625 CA 1.289 10 residues pruned to eliminate duplicates Z: 7 4.372 1.657 0.167 0.397 0.833 0.500 N 1.235 7 residues pruned to eliminate duplicates Z: 12 10.761 1.765 0.558 0.892 0.727 0.636 CB 1.166 Z: 8 5.675 1.672 0.346 0.498 0.857 0.571 N 1.114 8 residues pruned to eliminate duplicates Z: 17 17.078 1.956 0.614 0.678 0.812 0.500 CB 1.413 15 residues pruned to eliminate duplicates Z: 9 6.832 1.854 0.508 0.489 1.000 0.750 CB 0.874 9 residues pruned to eliminate duplicates Z: 9 9.212 1.899 0.442 0.869 1.000 0.750 CB 0.869 10 residues pruned to eliminate duplicates Z: 26 11.040 1.842 0.319 0.324 0.840 0.480 CB 1.313 26 residues pruned to eliminate duplicates Z: 17 7.719 1.920 0.237 0.476 0.875 0.562 CB 0.952 17 residues pruned to eliminate duplicates Z: 10 4.948 1.497 0.630 0.499 0.778 0.444 CB 0.869 Z: 12 6.708 1.608 0.276 0.545 0.909 0.636 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 9.537 1.605 0.540 0.855 1.000 0.571 CA 1.076 8 residues pruned to eliminate duplicates Z: 6 2.180 1.537 0.190 0.352 0.600 0.400 C 1.042 Z: 8 7.670 2.015 0.347 0.718 0.857 0.857 CB 1.023 8 residues pruned to eliminate duplicates Z: 7 4.202 1.462 0.197 0.616 0.833 0.833 N 1.053 Z: 6 12.290 1.966 0.817 0.802 0.800 0.800 N 1.477 6 residues pruned to eliminate duplicates Z: 6 3.395 1.788 0.097 0.491 1.000 0.600 CB 0.781 Z: 16 26.095 1.994 0.550 0.890 1.000 0.867 CB 1.569 16 residues pruned to eliminate duplicates Z: 14 29.121 2.184 0.596 0.930 1.000 1.000 CB 1.621 14 residues pruned to eliminate duplicates Z: 11 5.837 1.674 0.334 0.372 0.900 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 13 9.130 1.291 0.729 0.758 0.917 0.417 CA 1.024 Z: 8 8.031 1.905 0.595 0.812 1.000 0.714 CB 0.761 8 residues pruned to eliminate duplicates Z: 8 4.138 1.736 -0.103 0.355 0.857 0.571 CB 1.372 Z: 11 8.857 1.691 0.511 0.862 1.000 0.800 CB 0.805 11 residues pruned to eliminate duplicates Z: 10 15.591 1.779 0.627 0.833 1.000 0.889 CB 1.347 8 residues pruned to eliminate duplicates Z: 6 6.257 1.859 0.498 0.471 1.000 0.600 CB 1.035 Z: 15 21.117 1.961 0.713 0.762 0.929 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 6 6.700 1.551 0.752 0.813 1.000 0.800 CB 0.840 Z: 6 2.924 1.631 0.174 0.432 0.800 0.400 CB 0.915 4 residues pruned to eliminate duplicates Z: 6 4.442 1.537 0.224 0.580 0.800 0.400 O 1.221 Z: 16 10.374 1.898 0.373 0.487 0.933 0.533 CB 1.115 16 residues pruned to eliminate duplicates Z: 7 7.067 1.472 0.466 0.658 1.000 0.333 N 1.154 7 residues pruned to eliminate duplicates Z: 6 4.685 1.484 0.679 0.716 0.800 0.600 C 0.864 Z: 8 8.748 1.791 0.572 0.665 0.857 0.714 N 1.176 7 residues pruned to eliminate duplicates Z: 6 3.093 1.182 0.922 0.479 0.600 0.600 N 1.036 Z: 11 15.111 1.762 0.332 0.861 1.000 0.800 CB 1.495 11 residues pruned to eliminate duplicates Z: 11 12.386 1.822 0.321 0.790 0.900 0.900 CB 1.402 12 residues pruned to eliminate duplicates Z: 9 10.857 1.964 0.332 0.556 0.875 0.625 CB 1.589 9 residues pruned to eliminate duplicates Z: 11 17.813 1.897 0.605 0.856 0.900 0.600 N 1.516 12 residues pruned to eliminate duplicates Z: 7 10.921 1.917 0.505 0.695 0.833 0.833 CB 1.553 7 residues pruned to eliminate duplicates Z: 12 4.126 1.413 0.522 0.249 0.818 0.273 CB 0.944 20 residues pruned to eliminate duplicates Z: 7 3.601 1.737 0.283 0.281 0.667 0.500 CB 1.267 Z: 7 6.195 1.506 0.435 0.809 0.833 0.833 CB 1.073 Z: 6 3.853 1.603 0.420 0.481 0.600 0.400 CB 1.287 Z: 9 15.046 1.868 0.521 0.882 1.000 0.875 CB 1.355 9 residues pruned to eliminate duplicates Z: 9 13.782 2.046 0.386 0.804 0.875 0.750 CB 1.506 9 residues pruned to eliminate duplicates Z: 13 15.599 1.863 0.690 0.921 1.000 0.667 CB 1.007 13 residues pruned to eliminate duplicates Z: 11 11.531 1.741 0.626 0.850 1.000 0.800 CB 0.954 12 residues pruned to eliminate duplicates Z: 8 5.719 1.761 0.336 0.572 0.857 0.714 CB 1.000 8 residues pruned to eliminate duplicates Z: 9 10.510 1.823 0.293 0.895 1.000 1.000 CB 1.131 9 residues pruned to eliminate duplicates Z: 7 5.045 1.849 0.357 0.509 1.000 0.833 CB 0.813 Z: 9 9.354 1.727 0.684 0.815 0.750 0.500 N 1.153 9 residues pruned to eliminate duplicates Z: 7 2.115 1.758 0.710 0.399 0.500 0.333 CB 0.639 7 residues pruned to eliminate duplicates Z: 8 4.910 1.680 0.470 0.392 1.000 0.429 CB 0.842 Z: 13 15.028 1.739 0.285 0.817 1.000 0.833 CB 1.474 13 residues pruned to eliminate duplicates Z: 8 5.497 1.683 0.175 0.661 1.000 0.714 CB 0.905 Z: 7 3.572 1.551 0.227 0.692 0.833 0.833 CB 0.772 Z: 12 6.482 1.640 0.452 0.462 0.818 0.455 CB 1.043 12 residues pruned to eliminate duplicates Z: 13 14.756 1.779 0.550 0.858 1.000 0.917 CB 1.138 13 residues pruned to eliminate duplicates Z: 9 5.092 1.849 0.666 0.907 1.000 0.625 CB 0.415 9 residues pruned to eliminate duplicates Z: 12 13.312 1.814 0.554 0.876 1.000 0.727 CB 1.035 12 residues pruned to eliminate duplicates Z: 12 11.446 1.785 0.465 0.642 1.000 0.818 CB 1.155 11 residues pruned to eliminate duplicates Z: 10 6.748 1.870 0.524 0.829 1.000 1.000 CB 0.594 14 residues pruned to eliminate duplicates Z: 13 7.954 1.757 0.417 0.628 0.667 0.417 CB 1.227 13 residues pruned to eliminate duplicates Z: 12 14.676 1.854 0.506 0.815 0.909 0.727 CB 1.325 12 residues pruned to eliminate duplicates Z: 6 6.668 1.847 0.447 0.680 1.000 0.800 CB 0.945 6 residues pruned to eliminate duplicates Z: 13 3.536 1.488 0.083 0.431 0.750 0.333 CB 0.907 Z: 18 15.954 1.880 0.487 0.713 0.882 0.588 CB 1.294 18 residues pruned to eliminate duplicates Z: 11 7.335 1.757 0.598 0.466 0.900 0.500 CB 0.950 11 residues pruned to eliminate duplicates Z: 6 3.142 1.542 0.263 0.297 0.800 0.400 CB 1.132 Z: 12 6.176 1.563 0.354 0.427 0.727 0.455 N 1.306 6 residues pruned to eliminate duplicates Z: 10 20.305 1.994 0.647 0.859 1.000 0.889 CB 1.516 10 residues pruned to eliminate duplicates Z: 10 11.773 1.806 0.323 0.890 0.889 0.778 CB 1.330 10 residues pruned to eliminate duplicates Z: 8 3.382 1.785 0.289 0.791 0.857 0.714 CB 0.502 6 residues pruned to eliminate duplicates Z: 17 15.484 1.661 0.650 0.773 0.938 0.625 CB 1.184 24 residues pruned to eliminate duplicates Z: 11 11.590 1.803 0.240 0.827 0.900 0.700 CB 1.373 11 residues pruned to eliminate duplicates Z: 23 14.508 1.855 0.392 0.544 0.909 0.545 CB 1.262 23 residues pruned to eliminate duplicates Z: 14 7.283 1.569 0.546 0.360 0.923 0.462 N 1.049 12 residues pruned to eliminate duplicates Z: 14 6.461 1.569 0.321 0.458 0.923 0.385 CB 0.977 Z: 6 6.373 1.542 0.527 0.761 1.000 0.400 CB 0.960 Z: 10 12.488 1.985 0.802 0.595 0.778 0.333 CB 1.367 10 residues pruned to eliminate duplicates Z: 20 14.349 1.783 0.742 0.632 0.789 0.368 CB 1.187 20 residues pruned to eliminate duplicates Z: 21 9.434 1.898 0.268 0.318 0.850 0.650 CB 1.259 21 residues pruned to eliminate duplicates Z: 9 3.375 1.430 0.337 0.352 0.750 0.125 CB 0.976 Z: 10 8.281 1.731 0.759 0.434 0.889 0.667 CB 1.091 Z: 6 3.505 1.746 0.618 0.499 0.800 0.600 CB 0.695 7 residues pruned to eliminate duplicates Z: 7 3.497 1.309 0.591 0.552 0.667 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 13 5.816 1.500 0.237 0.479 0.917 0.500 N 1.008 7 0.803 1.718 0.716 0.787 1.000 0.833 CB 0.086 ? Z: 6 2.147 1.451 0.227 0.100 0.800 0.400 N 1.124 Z: 18 30.004 2.023 0.900 0.878 0.941 0.765 CB 1.460 24 residues pruned to eliminate duplicates Z: 10 13.642 1.730 0.712 0.873 0.889 0.889 CB 1.258 10 residues pruned to eliminate duplicates Z: 15 5.955 1.611 0.405 0.443 0.929 0.500 CB 0.804 15 residues pruned to eliminate duplicates Z: 9 2.919 1.557 0.361 0.504 0.750 0.500 CB 0.647 8 residues pruned to eliminate duplicates Z: 6 3.282 1.734 0.401 0.316 0.600 0.600 CB 1.235 Z: 13 12.180 1.718 0.410 0.878 1.000 0.667 CB 1.053 13 residues pruned to eliminate duplicates Z: 6 4.260 1.607 0.647 0.595 0.800 0.400 CB 0.822 5 residues pruned to eliminate duplicates Z: 7 2.010 1.234 0.548 0.302 0.667 0.167 N 0.804 Z: 8 3.201 1.591 0.196 0.449 0.714 0.286 CB 0.938 Z: 12 5.680 1.771 0.266 0.406 0.818 0.636 CB 1.030 12 residues pruned to eliminate duplicates Z: 7 6.116 1.578 0.688 0.360 0.833 0.667 N 1.308 Z: 8 14.540 2.056 1.106 0.710 0.857 0.571 CB 1.224 8 residues pruned to eliminate duplicates Z: 12 17.077 1.876 0.489 0.838 1.000 0.455 CB 1.378 12 residues pruned to eliminate duplicates Z: 7 4.714 1.680 0.531 0.392 0.833 0.667 CB 1.007 Z: 11 5.231 1.623 0.363 0.473 0.800 0.700 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 3.456 1.421 0.074 0.639 1.000 0.800 CB 0.890 6 residues pruned to eliminate duplicates Z: 6 2.604 1.482 0.031 0.471 0.800 0.600 O 0.981 Z: 6 4.410 1.877 -0.278 0.427 1.000 0.400 CB 1.570 6 residues pruned to eliminate duplicates Z: 16 9.147 1.574 0.450 0.527 0.800 0.667 CB 1.260 14 residues pruned to eliminate duplicates Z: 17 18.951 1.843 0.483 0.799 0.938 0.875 CB 1.423 17 residues pruned to eliminate duplicates Z: 7 9.081 1.685 0.845 0.646 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 25 10.890 1.584 0.324 0.516 0.917 0.375 CB 1.139 15 residues pruned to eliminate duplicates Z: 8 6.798 1.882 0.218 0.493 1.000 0.714 CB 1.128 9 residues pruned to eliminate duplicates Z: 10 3.903 1.828 0.328 0.353 0.778 0.444 CB 0.808 10 residues pruned to eliminate duplicates Z: 6 8.056 1.561 0.752 0.808 1.000 0.800 CB 1.007 Z: 12 12.776 2.012 0.336 0.603 1.000 0.545 CB 1.300 11 residues pruned to eliminate duplicates Z: 22 11.084 1.679 0.485 0.551 0.857 0.524 CB 1.077 28 residues pruned to eliminate duplicates Z: 10 8.350 1.816 0.322 0.508 0.889 0.667 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 9.927 1.861 0.615 0.444 0.800 0.300 CB 1.383 11 residues pruned to eliminate duplicates Z: 6 8.493 1.810 0.602 0.738 0.800 0.600 CB 1.323 6 0.710 1.350 0.622 0.136 0.400 0.200 CB 0.571 ? Z: 14 26.316 2.041 0.476 0.867 1.000 0.846 CB 1.772 21 residues pruned to eliminate duplicates Z: 6 5.597 1.774 0.178 0.754 1.000 0.800 CB 0.955 Z: 11 4.725 1.530 0.490 0.420 1.000 0.600 CB 0.712 Z: 12 6.506 1.575 0.562 0.570 0.818 0.545 CB 0.911 6 residues pruned to eliminate duplicates Z: 7 8.564 1.719 0.591 0.849 0.833 0.833 CA 1.137 7 residues pruned to eliminate duplicates Z: 8 7.002 1.562 1.075 0.847 1.000 0.571 CB 0.606 8 residues pruned to eliminate duplicates Z: 15 17.309 1.691 0.480 0.910 1.000 0.857 CB 1.310 15 residues pruned to eliminate duplicates Z: 6 6.993 1.838 0.054 0.767 1.000 0.800 CB 1.274 Z: 10 9.055 1.663 0.556 0.515 0.889 0.222 N 1.292 10 residues pruned to eliminate duplicates Z: 9 19.644 2.180 0.450 0.835 1.000 1.000 CB 1.647 9 residues pruned to eliminate duplicates Z: 8 3.978 1.798 -0.019 0.478 0.857 0.429 CB 1.017 2 residues pruned to eliminate duplicates Z: 11 4.939 1.672 0.427 0.397 0.800 0.400 CB 0.912 9 residues pruned to eliminate duplicates Z: 8 3.953 1.775 0.511 0.681 1.000 0.429 CB 0.472 5 residues pruned to eliminate duplicates Z: 8 10.369 1.718 0.572 0.889 1.000 0.857 CB 1.044 6 residues pruned to eliminate duplicates 7 1.849 1.612 0.225 0.186 0.667 0.500 CB 0.836 ? Z: 11 6.742 1.734 0.098 0.557 0.900 0.600 CB 1.177 11 residues pruned to eliminate duplicates Z: 18 13.849 1.854 0.524 0.474 0.882 0.529 CB 1.384 18 residues pruned to eliminate duplicates 6 1.817 1.493 0.584 0.109 0.600 0.200 CB 0.941 ? Z: 13 4.322 1.612 0.318 0.288 0.750 0.583 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 7.101 1.911 0.445 0.436 0.800 0.400 CB 1.537 6 residues pruned to eliminate duplicates Z: 9 5.302 1.631 0.761 0.365 0.625 0.375 CB 1.208 Z: 8 4.677 1.442 0.471 0.840 0.857 0.571 CB 0.726 Z: 29 15.143 1.788 0.449 0.437 0.929 0.500 CB 1.270 29 residues pruned to eliminate duplicates Z: 10 17.563 1.993 0.662 0.816 1.000 0.778 N 1.343 10 residues pruned to eliminate duplicates Z: 6 3.721 1.359 0.252 0.578 1.000 0.600 CB 0.908 Z: 13 3.017 1.431 0.618 0.483 0.750 0.417 CB 0.510 6 1.699 1.503 0.039 0.513 0.800 0.800 CB 0.601 ? Z: 8 3.751 1.730 0.617 0.450 0.571 0.429 CB 0.934 Z: 16 28.984 2.061 0.697 0.864 1.000 0.800 CA 1.568 16 residues pruned to eliminate duplicates Z: 9 4.457 1.718 0.080 0.506 0.750 0.625 CB 1.126 Z: 13 13.881 1.827 0.937 0.795 1.000 0.250 CB 0.874 13 residues pruned to eliminate duplicates Z: 12 13.156 1.841 0.510 0.670 0.818 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 8 2.453 1.479 0.525 0.707 0.857 0.714 CB 0.397 8 residues pruned to eliminate duplicates 6 1.487 1.184 0.735 0.704 1.000 0.800 CB 0.269 ? Z: 11 15.327 1.795 0.611 0.893 0.900 0.700 CB 1.337 11 residues pruned to eliminate duplicates 6 1.912 1.562 -0.232 0.490 1.000 0.600 N 0.720 ? Z: 9 2.995 1.328 0.495 0.184 0.750 0.625 CA 1.039 Z: 7 2.989 1.345 0.437 0.352 0.667 0.500 O 1.111 Z: 9 5.906 1.590 0.624 0.505 0.875 0.750 CB 0.920 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.279 1.537 0.493 0.434 1.000 0.833 CB 0.815 7 residues pruned to eliminate duplicates Z: 7 3.370 1.272 0.793 0.361 1.000 0.500 N 0.701 7 residues pruned to eliminate duplicates Z: 12 5.378 1.614 0.266 0.451 0.636 0.364 N 1.312 12 residues pruned to eliminate duplicates Z: 15 5.319 1.591 0.393 0.231 0.786 0.286 N 1.117 15 residues pruned to eliminate duplicates Z: 19 13.441 1.718 0.711 0.633 0.833 0.389 CB 1.141 21 residues pruned to eliminate duplicates Z: 6 7.416 1.589 0.581 0.805 1.000 1.000 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 4.168 1.544 0.358 0.683 0.800 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 6 5.212 1.560 0.301 0.596 0.800 0.600 O 1.309 6 residues pruned to eliminate duplicates Z: 8 8.608 1.738 0.531 0.816 1.000 0.857 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 11.647 1.662 0.664 0.756 0.875 0.500 N 1.355 9 residues pruned to eliminate duplicates Z: 7 12.058 1.747 0.603 0.787 1.000 0.833 N 1.366 7 residues pruned to eliminate duplicates Z: 8 7.616 1.714 0.801 0.461 0.857 0.571 CB 1.132 8 residues pruned to eliminate duplicates Z: 6 7.882 1.778 0.443 0.774 0.800 0.400 N 1.347 6 residues pruned to eliminate duplicates Z: 10 10.807 1.661 0.685 0.709 0.889 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 9.369 1.712 0.447 0.692 0.889 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 14.798 1.767 0.728 0.860 0.889 0.667 CB 1.337 9 residues pruned to eliminate duplicates Z: 7 4.404 1.714 0.672 0.543 1.000 0.833 CB 0.601 7 residues pruned to eliminate duplicates Z: 14 10.741 2.017 0.400 0.520 0.923 0.538 CB 1.120 14 residues pruned to eliminate duplicates Z: 13 7.923 1.965 0.318 0.468 0.917 0.583 CB 0.995 13 residues pruned to eliminate duplicates Z: 21 12.147 1.959 0.296 0.469 0.850 0.550 CB 1.299 21 residues pruned to eliminate duplicates Z: 14 8.824 1.984 0.372 0.394 0.846 0.538 CB 1.189 14 residues pruned to eliminate duplicates Z: 21 13.607 1.958 0.469 0.417 0.900 0.700 CB 1.282 21 residues pruned to eliminate duplicates Z: 12 8.903 2.056 0.324 0.455 0.909 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 20 11.652 1.992 0.372 0.464 0.895 0.684 CB 1.134 20 residues pruned to eliminate duplicates Z: 7 6.194 1.732 0.218 0.300 1.000 0.500 CB 1.499 6 residues pruned to eliminate duplicates Z: 7 3.263 1.455 0.414 0.455 0.833 0.833 CB 0.813 7 residues pruned to eliminate duplicates Z: 11 6.494 1.905 0.270 0.222 0.800 0.400 N 1.470 11 residues pruned to eliminate duplicates Z: 7 7.636 1.807 0.553 0.504 0.833 0.500 CA 1.328 6 residues pruned to eliminate duplicates 6 1.392 1.545 0.206 0.455 0.800 0.400 CB 0.438 ? Z: 6 3.325 1.496 0.517 0.248 1.000 0.200 CB 0.876 8 residues pruned to eliminate duplicates Z: 7 3.603 1.374 0.039 0.382 1.000 0.500 CA 1.168 7 residues pruned to eliminate duplicates Z: 19 7.217 1.888 0.370 0.304 0.778 0.333 CB 1.051 18 residues pruned to eliminate duplicates Z: 19 22.197 1.978 0.438 0.783 1.000 0.889 CB 1.434 19 residues pruned to eliminate duplicates Z: 21 18.013 2.068 0.210 0.756 1.000 0.800 CB 1.281 17 residues pruned to eliminate duplicates Z: 15 26.513 2.134 0.546 0.899 1.000 0.929 CA 1.536 15 residues pruned to eliminate duplicates Z: 30 17.564 1.949 0.453 0.578 0.862 0.655 CB 1.238 29 residues pruned to eliminate duplicates Z: 13 24.231 2.237 0.422 0.894 1.000 0.917 CB 1.577 13 residues pruned to eliminate duplicates Z: 31 21.541 1.950 0.595 0.632 0.933 0.700 CB 1.197 31 residues pruned to eliminate duplicates Z: 30 20.851 1.950 0.468 0.649 0.931 0.724 CB 1.265 30 residues pruned to eliminate duplicates Z: 23 23.582 2.031 0.581 0.706 0.955 0.727 CB 1.360 23 residues pruned to eliminate duplicates Z: 22 21.783 2.035 0.659 0.759 0.905 0.714 CB 1.236 22 residues pruned to eliminate duplicates Z: 28 22.864 2.013 0.683 0.664 0.852 0.741 CB 1.309 28 residues pruned to eliminate duplicates Z: 26 22.976 2.040 0.656 0.685 0.960 0.680 CB 1.196 26 residues pruned to eliminate duplicates Z: 20 27.120 2.114 0.729 0.759 1.000 0.789 CB 1.351 20 residues pruned to eliminate duplicates Z: 27 21.764 2.056 0.660 0.650 0.885 0.654 CB 1.230 27 residues pruned to eliminate duplicates Z: 20 28.360 2.120 0.664 0.756 1.000 0.895 CB 1.468 20 residues pruned to eliminate duplicates Z: 27 26.501 2.028 0.798 0.745 0.923 0.692 CB 1.240 27 residues pruned to eliminate duplicates Z: 16 34.441 2.093 0.987 0.907 1.000 0.933 CB 1.520 17 residues pruned to eliminate duplicates Z: 6 3.028 1.282 0.653 0.319 1.000 0.600 N 0.780 6 residues pruned to eliminate duplicates Z: 11 12.008 1.850 0.604 0.579 0.800 0.500 CB 1.482 17 residues pruned to eliminate duplicates Z: 6 4.073 1.288 0.896 0.442 1.000 0.600 N 0.792 6 residues pruned to eliminate duplicates Z: 12 10.205 1.812 0.497 0.474 0.818 0.545 CB 1.424 13 residues pruned to eliminate duplicates Z: 6 5.232 1.647 0.546 0.456 1.000 0.800 CB 0.962 6 residues pruned to eliminate duplicates Z: 25 21.718 1.879 0.620 0.666 0.917 0.708 CB 1.364 28 residues pruned to eliminate duplicates Z: 6 2.502 1.515 0.082 0.372 0.800 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 18 10.985 1.689 0.631 0.432 0.824 0.588 N 1.260 18 residues pruned to eliminate duplicates Z: 20 11.775 1.749 0.666 0.361 0.737 0.526 N 1.460 45 residues pruned to eliminate duplicates Z: 21 14.065 1.771 0.585 0.483 0.800 0.500 N 1.424 21 residues pruned to eliminate duplicates Z: 16 9.194 1.613 0.279 0.448 0.933 0.400 N 1.300 7 residues pruned to eliminate duplicates Z: 11 13.590 1.749 0.367 0.872 1.000 0.900 CB 1.310 11 residues pruned to eliminate duplicates Z: 9 13.697 1.817 0.547 0.877 1.000 1.000 N 1.251 9 residues pruned to eliminate duplicates Z: 9 11.566 1.906 0.443 0.631 1.000 0.750 CB 1.315 9 residues pruned to eliminate duplicates Z: 13 10.649 1.841 0.471 0.781 0.833 0.833 CB 1.064 13 residues pruned to eliminate duplicates Z: 13 10.056 1.721 0.536 0.685 0.833 0.750 CB 1.112 13 residues pruned to eliminate duplicates Z: 11 8.372 1.739 0.372 0.827 0.900 0.600 CB 0.929 11 residues pruned to eliminate duplicates Z: 10 10.137 1.829 0.381 0.670 0.889 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 14 10.544 1.724 0.538 0.714 0.923 0.462 CB 0.984 14 residues pruned to eliminate duplicates Z: 11 15.062 1.862 0.589 0.853 1.000 0.800 CB 1.190 11 residues pruned to eliminate duplicates Z: 12 11.789 1.829 0.558 0.840 0.909 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 9 16.838 1.765 0.631 0.873 1.000 0.625 N 1.506 9 residues pruned to eliminate duplicates Z: 6 13.607 1.978 0.393 0.838 1.000 0.800 CB 1.650 6 residues pruned to eliminate duplicates Z: 13 11.167 1.671 0.807 0.742 0.917 0.750 CB 0.938 13 residues pruned to eliminate duplicates Z: 12 7.020 1.619 0.498 0.539 0.818 0.636 CB 1.027 12 residues pruned to eliminate duplicates Z: 10 11.694 1.724 0.942 0.741 0.778 0.556 CB 1.206 10 residues pruned to eliminate duplicates Z: 14 5.839 1.379 0.522 0.390 0.846 0.308 N 1.025 14 residues pruned to eliminate duplicates Z: 10 20.346 1.765 1.092 0.901 1.000 0.889 CB 1.311 10 residues pruned to eliminate duplicates Z: 12 18.120 1.620 1.179 0.866 1.000 0.727 CB 1.133 12 residues pruned to eliminate duplicates Z: 8 11.245 1.978 0.222 0.617 1.000 0.714 N 1.574 8 residues pruned to eliminate duplicates Z: 7 8.794 1.908 0.135 0.783 1.000 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 9.757 1.904 0.415 0.618 0.857 0.714 O 1.428 8 residues pruned to eliminate duplicates Z: 14 25.815 2.131 0.456 0.880 1.000 1.000 CB 1.672 14 residues pruned to eliminate duplicates Z: 16 28.515 2.005 0.656 0.852 0.933 0.933 CB 1.758 16 residues pruned to eliminate duplicates Z: 15 26.603 2.007 0.672 0.847 1.000 0.857 CB 1.573 15 residues pruned to eliminate duplicates Z: 17 25.415 1.852 0.581 0.905 1.000 0.875 O 1.544 17 residues pruned to eliminate duplicates Z: 14 20.022 2.053 0.450 0.803 0.923 0.846 CB 1.550 14 residues pruned to eliminate duplicates Z: 15 21.935 2.014 0.654 0.785 0.929 0.929 CB 1.475 15 residues pruned to eliminate duplicates Z: 17 19.127 1.948 0.448 0.802 0.875 0.875 CB 1.488 17 residues pruned to eliminate duplicates Z: 15 29.102 2.066 0.500 0.902 1.000 0.786 CB 1.790 15 residues pruned to eliminate duplicates Z: 15 24.498 2.006 0.619 0.825 1.000 0.857 CB 1.521 15 residues pruned to eliminate duplicates Z: 16 27.341 2.025 0.685 0.831 1.000 0.933 CB 1.555 16 residues pruned to eliminate duplicates Z: 18 15.733 1.998 0.430 0.613 0.882 0.529 CB 1.360 18 residues pruned to eliminate duplicates Z: 18 15.356 1.935 0.444 0.626 0.882 0.588 CB 1.341 18 residues pruned to eliminate duplicates Z: 17 18.148 1.954 0.527 0.674 0.938 0.625 CB 1.381 17 residues pruned to eliminate duplicates Z: 24 15.261 1.847 0.485 0.516 0.826 0.348 CB 1.383 19 residues pruned to eliminate duplicates Z: 16 21.652 1.924 0.758 0.728 1.000 0.600 CB 1.346 17 residues pruned to eliminate duplicates Z: 17 18.975 1.912 0.575 0.767 1.000 0.812 CB 1.243 17 residues pruned to eliminate duplicates Z: 17 22.541 1.930 0.729 0.720 1.000 0.688 CB 1.385 23 residues pruned to eliminate duplicates Z: 13 15.799 1.942 0.660 0.729 1.000 0.750 CB 1.151 13 residues pruned to eliminate duplicates Z: 16 21.756 2.028 0.746 0.677 1.000 0.600 CB 1.348 17 residues pruned to eliminate duplicates Z: 16 16.654 1.972 0.568 0.660 0.867 0.600 CB 1.384 16 residues pruned to eliminate duplicates Z: 17 16.180 2.047 0.514 0.623 0.812 0.562 CB 1.430 17 residues pruned to eliminate duplicates Z: 16 18.273 2.025 0.614 0.632 0.867 0.533 CB 1.471 16 residues pruned to eliminate duplicates Z: 16 19.453 2.031 0.512 0.670 0.933 0.600 CB 1.498 16 residues pruned to eliminate duplicates Z: 16 18.063 2.027 0.613 0.661 0.867 0.600 CB 1.418 16 residues pruned to eliminate duplicates Z: 18 11.227 1.968 0.371 0.555 0.706 0.412 CB 1.355 18 residues pruned to eliminate duplicates Z: 6 2.916 1.746 0.404 0.142 0.600 0.400 N 1.381 Z: 16 18.343 1.711 0.639 0.831 1.000 0.733 N 1.269 12 residues pruned to eliminate duplicates Z: 9 15.992 1.815 0.785 0.892 1.000 0.750 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 12.818 1.929 0.501 0.790 0.875 0.750 N 1.386 9 residues pruned to eliminate duplicates Z: 10 14.712 1.924 0.823 0.741 0.889 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 17 13.048 1.806 0.766 0.505 0.812 0.625 N 1.253 17 residues pruned to eliminate duplicates Z: 16 7.675 1.617 0.669 0.485 0.800 0.467 N 0.931 16 residues pruned to eliminate duplicates Z: 14 10.798 1.744 0.576 0.553 0.923 0.538 CB 1.120 14 residues pruned to eliminate duplicates Z: 15 16.083 1.856 0.688 0.528 1.000 0.357 CB 1.335 15 residues pruned to eliminate duplicates Z: 15 19.073 1.876 0.766 0.580 1.000 0.714 N 1.425 19 residues pruned to eliminate duplicates Z: 13 18.821 1.767 0.814 0.863 1.000 0.833 CB 1.244 13 residues pruned to eliminate duplicates Z: 7 4.845 1.833 0.211 0.083 1.000 0.500 N 1.528 6 residues pruned to eliminate duplicates Z: 14 17.969 1.912 0.621 0.761 0.923 0.769 CB 1.381 20 residues pruned to eliminate duplicates Z: 6 4.510 1.666 0.175 0.299 1.000 0.600 CB 1.289 Z: 13 12.672 1.736 0.677 0.763 0.917 0.500 CB 1.086 13 residues pruned to eliminate duplicates Z: 9 4.818 1.706 0.290 0.413 0.875 0.625 CA 0.969 9 residues pruned to eliminate duplicates Z: 9 14.889 1.820 0.767 0.856 1.000 0.500 CA 1.206 9 residues pruned to eliminate duplicates Z: 13 13.062 1.748 0.713 0.725 0.917 0.417 CB 1.121 11 residues pruned to eliminate duplicates Z: 13 11.695 1.740 0.499 0.816 1.000 0.667 CB 0.983 13 residues pruned to eliminate duplicates Z: 12 10.076 1.774 0.651 0.618 0.818 0.545 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 11.653 1.933 0.352 0.837 1.000 0.375 CB 1.179 9 residues pruned to eliminate duplicates Z: 11 12.412 1.813 0.394 0.720 1.000 0.600 CB 1.273 11 residues pruned to eliminate duplicates Z: 13 11.279 1.777 0.534 0.878 0.917 0.417 CB 0.946 13 residues pruned to eliminate duplicates Z: 14 11.811 1.805 0.557 0.790 0.846 0.538 CB 1.068 14 residues pruned to eliminate duplicates Z: 13 10.368 1.809 0.519 0.835 0.833 0.250 CB 0.979 13 residues pruned to eliminate duplicates Z: 14 13.332 1.788 0.487 0.876 0.923 0.615 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 19.488 2.019 0.456 0.772 1.000 0.545 N 1.572 12 residues pruned to eliminate duplicates Z: 12 16.020 1.967 0.458 0.655 0.909 0.273 N 1.604 12 residues pruned to eliminate duplicates Z: 12 17.167 1.990 0.420 0.663 1.000 0.455 CB 1.576 12 residues pruned to eliminate duplicates Z: 11 15.809 1.948 0.311 0.711 1.000 0.400 CA 1.617 11 residues pruned to eliminate duplicates Z: 11 17.564 2.026 0.358 0.681 1.000 0.500 N 1.710 11 residues pruned to eliminate duplicates Z: 13 15.711 1.981 0.494 0.651 0.833 0.333 N 1.598 13 residues pruned to eliminate duplicates Z: 14 10.189 1.950 0.326 0.510 0.692 0.462 N 1.564 14 residues pruned to eliminate duplicates Z: 15 15.180 1.877 0.504 0.615 0.857 0.429 CB 1.504 15 residues pruned to eliminate duplicates Z: 14 16.102 1.939 0.376 0.669 0.923 0.692 CB 1.552 14 residues pruned to eliminate duplicates Z: 10 15.337 2.054 0.557 0.622 0.889 0.222 CB 1.604 10 residues pruned to eliminate duplicates Z: 11 14.226 2.076 0.182 0.859 1.000 0.800 CB 1.349 12 residues pruned to eliminate duplicates Z: 12 16.029 1.971 0.603 0.868 1.000 0.909 CB 1.118 12 residues pruned to eliminate duplicates Z: 14 11.196 1.854 0.525 0.658 0.923 0.538 CB 1.027 14 residues pruned to eliminate duplicates Z: 13 15.469 1.913 0.721 0.660 1.000 0.667 CB 1.170 13 residues pruned to eliminate duplicates Z: 13 15.603 1.853 0.793 0.707 0.917 0.667 CB 1.226 13 residues pruned to eliminate duplicates Z: 12 15.311 1.967 0.687 0.780 0.909 0.727 CB 1.195 12 residues pruned to eliminate duplicates Z: 12 21.130 1.976 0.792 0.752 1.000 0.818 CB 1.436 13 residues pruned to eliminate duplicates Z: 13 14.623 1.859 0.788 0.835 0.917 0.500 CB 1.038 13 residues pruned to eliminate duplicates Z: 11 20.910 2.070 0.958 0.838 1.000 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 8 9.563 1.729 0.517 0.722 1.000 0.857 CB 1.128 8 residues pruned to eliminate duplicates Z: 14 9.932 1.669 0.465 0.570 0.769 0.615 CB 1.369 14 residues pruned to eliminate duplicates Z: 13 15.688 1.759 0.631 0.623 1.000 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 10 7.735 1.782 0.539 0.492 0.778 0.333 CB 1.218 10 residues pruned to eliminate duplicates Z: 15 12.093 1.757 0.593 0.505 0.857 0.286 CB 1.340 15 residues pruned to eliminate duplicates Z: 17 13.883 1.734 0.624 0.490 0.875 0.375 CB 1.423 17 residues pruned to eliminate duplicates Z: 13 11.242 1.786 0.562 0.615 0.750 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 11 13.938 1.772 0.855 0.852 0.900 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 13 13.155 1.647 0.605 0.585 1.000 0.417 N 1.324 10 residues pruned to eliminate duplicates Z: 16 13.921 1.749 0.408 0.773 0.933 0.533 CB 1.229 16 residues pruned to eliminate duplicates Z: 14 7.787 1.459 0.584 0.448 0.846 0.538 O 1.164 14 residues pruned to eliminate duplicates Z: 20 16.318 1.688 0.667 0.617 0.895 0.421 CB 1.332 19 residues pruned to eliminate duplicates Z: 17 14.480 1.612 0.648 0.812 0.938 0.625 CB 1.108 17 residues pruned to eliminate duplicates Z: 9 6.550 1.538 0.453 0.284 1.000 0.250 O 1.321 10 residues pruned to eliminate duplicates Z: 9 6.823 1.690 0.753 0.482 0.625 0.375 N 1.327 9 residues pruned to eliminate duplicates Z: 15 7.477 1.700 0.569 0.348 0.714 0.143 CB 1.238 15 residues pruned to eliminate duplicates Z: 16 9.659 1.728 0.556 0.379 0.800 0.333 N 1.318 16 residues pruned to eliminate duplicates Z: 9 3.653 1.575 0.809 0.306 0.625 0.125 N 0.900 9 residues pruned to eliminate duplicates Z: 8 4.408 1.677 0.601 0.225 0.714 0.143 CB 1.198 8 residues pruned to eliminate duplicates Z: 18 11.274 1.863 0.573 0.421 0.882 0.412 CB 1.148 18 residues pruned to eliminate duplicates Z: 6 2.181 1.450 0.368 0.400 0.800 0.600 CB 0.683 6 residues pruned to eliminate duplicates Z: 17 15.407 1.968 0.551 0.533 0.875 0.562 CB 1.396 17 residues pruned to eliminate duplicates Z: 8 13.712 1.915 0.463 0.601 1.000 0.571 N 1.680 8 residues pruned to eliminate duplicates Z: 18 13.901 1.960 0.452 0.488 0.941 0.529 CB 1.274 18 residues pruned to eliminate duplicates Z: 6 7.714 1.749 0.402 0.803 1.000 1.000 CA 1.080 6 residues pruned to eliminate duplicates Z: 26 16.635 1.920 0.521 0.424 0.880 0.480 CB 1.401 32 residues pruned to eliminate duplicates Z: 21 13.443 1.939 0.335 0.388 0.900 0.500 CB 1.454 21 residues pruned to eliminate duplicates Z: 22 11.368 1.839 0.293 0.354 0.857 0.667 CB 1.425 22 residues pruned to eliminate duplicates Z: 13 7.997 1.711 0.529 0.355 0.833 0.583 CB 1.238 13 residues pruned to eliminate duplicates Z: 9 10.116 1.909 0.491 0.442 0.875 0.500 CA 1.523 9 residues pruned to eliminate duplicates Z: 11 7.756 1.785 0.311 0.355 1.000 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 9 5.720 1.803 0.435 0.285 0.875 0.500 CB 1.138 9 residues pruned to eliminate duplicates Z: 25 16.938 1.913 0.476 0.453 0.917 0.542 CB 1.401 25 residues pruned to eliminate duplicates Z: 9 6.413 1.853 0.474 0.262 0.750 0.750 CB 1.452 9 residues pruned to eliminate duplicates Z: 26 8.505 1.608 0.639 0.212 0.720 0.360 CB 1.259 26 residues pruned to eliminate duplicates Z: 17 8.281 1.721 0.466 0.303 0.750 0.438 N 1.363 17 residues pruned to eliminate duplicates Z: 7 4.260 1.478 0.642 0.369 0.667 0.500 N 1.237 7 residues pruned to eliminate duplicates Z: 18 8.924 1.634 0.483 0.411 0.765 0.588 CB 1.282 18 residues pruned to eliminate duplicates Z: 14 7.250 1.649 0.256 0.358 0.923 0.538 CB 1.226 14 residues pruned to eliminate duplicates Z: 6 7.055 1.941 0.476 0.432 0.800 0.800 N 1.477 6 residues pruned to eliminate duplicates Z: 11 6.630 1.733 0.601 0.335 0.700 0.700 CB 1.292 11 residues pruned to eliminate duplicates Z: 15 11.183 1.794 0.604 0.453 0.714 0.500 CB 1.525 15 residues pruned to eliminate duplicates Z: 10 8.348 1.748 0.835 0.412 0.667 0.667 CB 1.428 Z: 7 4.397 1.581 0.594 0.487 0.667 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 8 5.421 1.621 0.511 0.585 0.714 0.429 CB 1.080 8 residues pruned to eliminate duplicates Z: 13 15.259 1.885 0.392 0.744 0.917 0.833 CB 1.472 13 residues pruned to eliminate duplicates Z: 8 6.672 1.947 0.666 0.639 0.571 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 14 14.681 1.898 0.324 0.701 0.923 0.615 CB 1.461 14 residues pruned to eliminate duplicates Z: 14 17.434 1.901 0.558 0.752 0.923 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 20 16.995 1.879 0.490 0.675 0.842 0.632 CB 1.408 30 residues pruned to eliminate duplicates Z: 24 19.912 1.863 0.541 0.696 0.870 0.652 CB 1.391 24 residues pruned to eliminate duplicates Z: 13 16.578 1.832 0.603 0.862 1.000 0.667 CB 1.196 13 residues pruned to eliminate duplicates Z: 12 17.776 1.957 0.531 0.800 0.909 0.727 CB 1.513 12 residues pruned to eliminate duplicates Z: 7 16.554 1.986 0.625 0.755 1.000 0.667 CB 1.669 7 residues pruned to eliminate duplicates Z: 9 12.904 1.837 0.748 0.549 0.875 0.375 O 1.547 9 residues pruned to eliminate duplicates Z: 8 18.088 1.977 0.658 0.807 1.000 0.857 CB 1.595 8 residues pruned to eliminate duplicates Z: 6 3.618 1.531 0.112 0.488 1.000 1.000 CB 0.963 323 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 13 D: 13 E: 6 F: 11 G: 6 H: 10 I: 9 J: 35 K: 16 L: 12 M: 10 N: 25 O: 6 P: 14 Q: 11 R: 41 S: 49 T: 22 CC for partial structure against native data = 24.30 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.505, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.738 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.782 for dens.mod. cycle 8 = 0.300, Contrast = 0.689, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.688, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2581 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 13.637 2.060 0.758 0.775 0.800 0.800 CB 1.168 B: 11 16.193 2.089 0.429 0.859 1.000 0.900 CB 1.262 C: 16 19.463 1.976 0.655 0.750 1.000 0.600 CB 1.230 11 residues pruned to eliminate duplicates D: 15 23.791 2.071 0.318 0.870 1.000 0.929 CB 1.700 E: 15 24.083 2.078 0.508 0.899 1.000 0.929 CB 1.468 F: 13 31.977 2.256 0.892 0.878 1.000 0.833 CB 1.569 15 residues pruned to eliminate duplicates G: 12 14.980 1.976 0.457 0.838 1.000 1.000 CB 1.173 12 residues pruned to eliminate duplicates H: 12 13.735 1.987 0.223 0.869 1.000 0.818 CB 1.245 11 residues pruned to eliminate duplicates I: 16 19.867 1.987 0.407 0.846 0.933 0.733 CB 1.461 16 residues pruned to eliminate duplicates J: 12 11.349 2.011 0.118 0.851 1.000 1.000 CB 1.127 12 residues pruned to eliminate duplicates K: 14 26.191 2.053 0.590 0.859 0.923 0.769 N 1.775 14 residues pruned to eliminate duplicates L: 15 20.202 2.052 0.319 0.822 0.929 0.571 CB 1.626 15 residues pruned to eliminate duplicates M: 8 2.807 1.675 0.174 0.277 0.571 0.286 CB 1.215 N: 12 17.420 2.056 0.606 0.672 0.909 0.545 CB 1.493 12 residues pruned to eliminate duplicates O: 14 21.462 2.010 0.500 0.864 1.000 0.769 CA 1.448 14 residues pruned to eliminate duplicates P: 11 8.101 1.713 0.457 0.316 0.900 0.600 CA 1.397 Q: 9 5.839 1.646 0.322 0.469 0.750 0.625 CB 1.305 R: 13 18.531 2.150 0.345 0.850 1.000 0.833 CA 1.371 13 residues pruned to eliminate duplicates S: 6 4.337 1.609 0.504 0.274 0.800 0.600 O 1.295 T: 14 9.901 1.777 0.077 0.843 0.923 0.769 CB 1.157 U: 11 15.218 1.913 0.231 0.889 1.000 0.800 CB 1.471 V: 7 4.811 1.806 0.470 0.319 0.833 0.333 CB 1.083 W: 14 26.871 2.052 0.712 0.890 1.000 0.692 CB 1.527 14 residues pruned to eliminate duplicates X: 14 27.048 2.171 0.414 0.899 0.923 0.923 CB 1.892 15 residues pruned to eliminate duplicates Y: 16 21.800 2.007 0.195 0.883 1.000 1.000 CB 1.696 16 residues pruned to eliminate duplicates Z: 12 13.227 1.858 0.447 0.833 1.000 0.636 CB 1.113 11 residues pruned to eliminate duplicates Z: 7 7.813 1.765 0.298 0.486 1.000 0.667 CA 1.412 Z: 13 24.701 2.118 0.388 0.874 1.000 0.833 CB 1.766 13 residues pruned to eliminate duplicates Z: 7 5.176 1.625 0.860 0.408 1.000 0.500 CB 0.770 Z: 16 8.050 1.695 0.376 0.459 0.800 0.467 CB 1.162 7 residues pruned to eliminate duplicates Z: 25 9.896 1.857 0.238 0.296 0.833 0.500 CB 1.326 Z: 6 6.783 1.894 0.099 0.557 1.000 0.400 CA 1.379 Z: 12 17.347 1.852 0.486 0.847 1.000 0.818 CB 1.411 Z: 19 22.469 1.924 0.575 0.853 0.889 0.833 CA 1.454 19 residues pruned to eliminate duplicates Z: 15 7.824 1.864 0.190 0.517 0.929 0.429 CB 0.998 15 residues pruned to eliminate duplicates Z: 11 9.423 1.787 0.407 0.816 0.800 0.800 CB 1.126 11 residues pruned to eliminate duplicates Z: 13 15.019 1.898 0.644 0.834 1.000 0.583 CB 1.042 13 residues pruned to eliminate duplicates Z: 13 18.942 1.864 0.621 0.885 0.917 0.917 CB 1.426 12 residues pruned to eliminate duplicates Z: 7 2.574 1.875 1.179 0.753 0.833 0.667 CB 0.246 Z: 12 13.322 2.058 0.617 0.732 0.818 0.545 CB 1.198 12 residues pruned to eliminate duplicates Z: 13 23.398 2.090 0.697 0.859 0.833 0.833 N 1.681 13 residues pruned to eliminate duplicates Z: 6 4.120 1.615 0.468 0.465 0.800 0.400 CB 1.007 Z: 7 3.650 1.906 0.120 0.644 0.833 0.667 CB 0.732 Z: 10 5.104 1.659 0.297 0.842 0.889 0.778 CB 0.663 6 residues pruned to eliminate duplicates Z: 6 6.651 1.620 0.228 0.819 1.000 0.800 N 1.133 Z: 9 11.416 1.597 0.732 0.815 0.875 0.750 CB 1.268 Z: 7 5.746 1.706 0.357 0.445 0.833 0.833 O 1.287 7 residues pruned to eliminate duplicates Z: 11 13.510 1.738 0.595 0.842 0.900 0.700 CB 1.276 Z: 12 13.636 1.795 0.661 0.751 0.909 0.727 CB 1.212 Z: 14 14.553 1.943 0.601 0.847 0.769 0.615 CB 1.252 14 residues pruned to eliminate duplicates Z: 11 19.937 2.026 0.609 0.884 0.900 0.700 CB 1.553 11 residues pruned to eliminate duplicates Z: 15 15.137 1.984 0.289 0.717 0.857 0.786 CB 1.517 15 residues pruned to eliminate duplicates Z: 6 9.563 2.038 0.597 0.824 1.000 0.800 CB 0.993 Z: 9 8.683 1.767 0.124 0.626 1.000 0.875 CB 1.373 Z: 17 17.438 1.921 0.639 0.642 0.875 0.562 CB 1.386 17 residues pruned to eliminate duplicates Z: 13 13.391 1.710 0.467 0.750 1.000 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 8 5.091 1.816 0.100 0.479 0.857 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 9 7.812 1.759 0.121 0.773 1.000 0.750 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 14.494 1.862 0.629 0.889 1.000 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 8 5.359 1.855 0.449 0.853 1.000 1.000 CB 0.557 Z: 24 8.352 1.680 0.416 0.352 0.739 0.478 CB 1.163 33 residues pruned to eliminate duplicates Z: 6 6.661 1.668 0.452 0.527 0.800 0.400 O 1.497 6 residues pruned to eliminate duplicates Z: 7 5.816 1.424 0.214 0.647 1.000 0.500 N 1.198 Z: 18 11.188 1.944 0.233 0.504 0.941 0.529 CB 1.198 Z: 8 8.124 1.731 0.522 0.519 0.857 0.714 N 1.334 Z: 6 7.350 1.835 0.461 0.659 1.000 0.800 CB 1.058 Z: 7 8.470 1.672 0.719 0.745 1.000 0.833 CB 0.966 Z: 14 12.030 1.722 0.188 0.753 0.923 0.538 CB 1.410 14 residues pruned to eliminate duplicates Z: 11 7.122 1.903 0.435 0.497 0.800 0.500 CB 1.034 11 residues pruned to eliminate duplicates Z: 16 9.764 1.736 0.665 0.397 0.867 0.467 CB 1.121 16 residues pruned to eliminate duplicates Z: 8 4.831 1.643 0.060 0.334 1.000 0.571 CB 1.258 Z: 9 14.049 1.786 0.460 0.858 1.000 0.875 CB 1.403 9 residues pruned to eliminate duplicates Z: 14 8.177 1.752 0.380 0.485 0.923 0.615 CB 1.032 7 residues pruned to eliminate duplicates Z: 9 7.743 1.881 0.304 0.472 0.875 0.500 CB 1.312 14 residues pruned to eliminate duplicates Z: 9 9.715 1.765 0.300 0.835 0.875 0.875 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 8.445 1.867 0.307 0.671 1.000 0.375 CB 1.044 Z: 11 12.564 1.911 0.323 0.866 0.900 0.800 CB 1.277 11 residues pruned to eliminate duplicates Z: 9 6.305 1.708 0.483 0.436 0.875 0.625 CB 1.075 Z: 11 9.439 1.722 0.449 0.759 0.800 0.800 CB 1.187 11 residues pruned to eliminate duplicates Z: 9 8.427 1.546 0.576 0.867 0.875 0.875 CB 1.022 8 residues pruned to eliminate duplicates Z: 25 9.894 1.763 0.258 0.380 0.917 0.500 CB 1.129 24 residues pruned to eliminate duplicates Z: 11 18.388 2.028 0.643 0.856 1.000 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 4.259 1.734 0.145 0.438 0.750 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 13 20.747 2.079 0.494 0.892 1.000 1.000 CB 1.386 13 residues pruned to eliminate duplicates Z: 13 13.549 1.915 0.332 0.872 1.000 0.833 CB 1.117 13 residues pruned to eliminate duplicates Z: 6 6.823 1.623 0.390 0.686 1.000 0.800 N 1.141 Z: 14 11.406 1.763 0.529 0.508 0.923 0.538 CB 1.261 6 residues pruned to eliminate duplicates Z: 9 8.860 1.742 0.236 0.876 1.000 0.875 CB 1.057 8 residues pruned to eliminate duplicates Z: 12 14.478 1.789 0.427 0.816 1.000 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 14 11.395 1.622 0.373 0.798 1.000 0.769 CB 1.094 13 residues pruned to eliminate duplicates Z: 7 10.914 1.863 0.596 0.808 1.000 0.667 CB 1.145 9 residues pruned to eliminate duplicates Z: 16 30.464 2.001 0.943 0.906 1.000 0.800 CB 1.439 12 residues pruned to eliminate duplicates Z: 9 3.465 1.944 0.518 0.881 1.000 0.875 CB 0.301 Z: 7 13.076 1.929 0.839 0.791 0.833 0.833 CA 1.400 7 residues pruned to eliminate duplicates Z: 7 5.102 1.951 0.506 0.738 1.000 0.833 CB 0.573 Z: 9 7.350 1.933 0.573 0.819 0.875 0.875 CB 0.741 Z: 12 10.612 2.062 0.316 0.618 0.909 0.727 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 7.460 1.761 0.287 0.425 0.818 0.364 CB 1.311 12 residues pruned to eliminate duplicates Z: 8 4.377 1.742 0.432 0.800 0.857 0.571 CB 0.595 8 residues pruned to eliminate duplicates Z: 9 6.731 1.544 0.177 0.589 1.000 0.875 CB 1.203 Z: 6 9.491 1.881 0.536 0.603 1.000 0.800 N 1.332 Z: 6 4.366 1.702 0.108 0.595 1.000 0.600 CB 0.945 Z: 6 4.456 1.885 0.012 0.616 0.800 0.800 CB 1.170 Z: 11 2.722 1.556 0.485 0.262 0.700 0.300 CB 0.699 Z: 15 12.797 1.826 0.483 0.863 0.929 0.286 CB 0.999 14 residues pruned to eliminate duplicates Z: 11 13.439 1.804 0.619 0.820 0.900 0.700 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 12.441 1.713 0.543 0.856 1.000 0.778 CB 1.157 10 residues pruned to eliminate duplicates Z: 8 7.279 1.555 0.452 0.867 1.000 0.714 CA 0.892 8 residues pruned to eliminate duplicates Z: 15 13.492 1.556 0.586 0.816 0.929 0.571 CA 1.196 16 residues pruned to eliminate duplicates Z: 13 6.779 1.622 0.211 0.740 0.917 0.667 CB 0.876 8 residues pruned to eliminate duplicates Z: 7 7.152 1.785 0.558 0.353 0.833 0.500 CB 1.477 Z: 9 10.456 1.818 0.518 0.851 1.000 0.750 CB 0.992 Z: 11 20.331 1.949 0.750 0.816 1.000 0.700 CB 1.433 13 residues pruned to eliminate duplicates Z: 6 4.047 1.548 0.424 0.526 0.800 0.600 CB 1.000 Z: 17 15.842 1.875 0.562 0.690 0.875 0.625 CB 1.298 17 residues pruned to eliminate duplicates Z: 11 6.130 1.797 0.327 0.302 0.900 0.300 CB 1.126 Z: 14 7.981 1.637 0.328 0.456 0.846 0.462 CB 1.258 Z: 7 11.971 1.888 0.460 0.820 0.833 0.500 N 1.611 13 residues pruned to eliminate duplicates Z: 18 13.694 1.912 0.380 0.673 0.882 0.588 CB 1.216 18 residues pruned to eliminate duplicates Z: 6 4.974 1.735 0.334 0.612 0.800 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 16 17.861 1.924 0.405 0.779 0.933 0.733 CB 1.429 16 residues pruned to eliminate duplicates Z: 10 4.710 1.820 0.159 0.862 1.000 0.778 CB 0.547 10 residues pruned to eliminate duplicates Z: 6 3.437 1.778 0.242 0.571 0.800 0.800 CB 0.812 6 residues pruned to eliminate duplicates Z: 13 15.783 1.682 0.650 0.903 1.000 0.667 CB 1.170 11 residues pruned to eliminate duplicates Z: 6 4.825 1.507 0.498 0.669 1.000 0.400 CB 0.818 Z: 12 10.084 1.777 0.430 0.496 0.909 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 9 6.332 1.501 0.527 0.666 0.750 0.375 CB 1.116 9 residues pruned to eliminate duplicates Z: 12 9.385 1.793 0.403 0.527 0.909 0.545 N 1.205 10 residues pruned to eliminate duplicates Z: 13 7.076 1.774 0.634 0.460 0.750 0.417 CB 0.979 Z: 11 16.158 1.823 0.927 0.835 1.000 0.700 N 1.089 9 residues pruned to eliminate duplicates Z: 20 16.880 2.038 0.184 0.756 0.947 0.737 CB 1.348 17 residues pruned to eliminate duplicates Z: 18 25.953 1.926 0.747 0.870 1.000 0.706 CB 1.365 20 residues pruned to eliminate duplicates Z: 9 11.669 1.674 0.716 0.689 1.000 0.875 CB 1.208 6 residues pruned to eliminate duplicates Z: 6 8.838 1.503 1.241 0.768 0.800 0.600 N 1.157 6 residues pruned to eliminate duplicates Z: 9 7.551 1.527 0.553 0.528 1.000 0.750 N 1.095 9 residues pruned to eliminate duplicates 9 1.909 1.393 0.683 0.264 0.750 0.500 CB 0.502 ? Z: 6 2.245 1.525 0.112 0.431 0.800 0.400 CB 0.794 Z: 25 12.104 1.907 0.311 0.486 0.917 0.583 CB 1.092 25 residues pruned to eliminate duplicates Z: 8 7.824 1.491 0.493 0.758 1.000 0.714 N 1.057 6 residues pruned to eliminate duplicates Z: 6 4.681 1.575 0.267 0.572 0.800 0.800 O 1.223 Z: 21 8.540 1.779 0.097 0.413 0.950 0.400 CB 1.128 21 residues pruned to eliminate duplicates Z: 9 3.602 1.639 0.685 0.400 0.625 0.500 CB 0.820 Z: 10 7.251 1.607 0.631 0.654 0.667 0.556 N 1.198 10 residues pruned to eliminate duplicates Z: 14 29.331 2.110 0.577 0.909 1.000 0.923 CB 1.735 14 residues pruned to eliminate duplicates Z: 8 3.449 1.499 0.027 0.535 0.714 0.429 CB 1.146 Z: 9 19.254 2.119 0.431 0.753 1.000 0.750 N 1.791 9 residues pruned to eliminate duplicates Z: 12 6.160 1.698 0.438 0.338 0.727 0.455 CB 1.247 Z: 6 2.548 1.564 0.538 0.415 0.800 0.800 N 0.647 6 residues pruned to eliminate duplicates Z: 6 5.514 1.568 0.390 0.746 0.800 0.800 N 1.135 6 residues pruned to eliminate duplicates Z: 14 10.242 1.631 0.529 0.563 0.846 0.615 CB 1.266 13 residues pruned to eliminate duplicates Z: 11 4.752 1.866 0.163 0.834 0.800 0.700 CB 0.649 11 residues pruned to eliminate duplicates Z: 6 7.414 2.077 0.510 0.433 0.800 0.800 CB 1.416 Z: 7 6.279 1.613 0.389 0.443 1.000 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 15 8.782 1.670 0.659 0.425 0.714 0.429 N 1.283 29 residues pruned to eliminate duplicates Z: 7 4.133 1.845 0.124 0.529 0.833 0.833 CB 0.949 6 residues pruned to eliminate duplicates Z: 6 4.568 1.565 0.103 0.484 1.000 0.600 CB 1.203 Z: 11 10.877 1.811 0.811 0.727 0.900 0.700 CB 0.949 13 residues pruned to eliminate duplicates Z: 7 4.767 1.195 0.759 0.828 0.833 0.333 O 0.836 Z: 10 19.369 1.924 0.695 0.882 1.000 0.778 CB 1.432 13 residues pruned to eliminate duplicates Z: 6 2.880 1.467 0.245 0.289 0.800 0.600 O 1.116 Z: 8 7.981 1.793 0.484 0.472 0.857 0.571 CB 1.360 7 residues pruned to eliminate duplicates Z: 9 3.392 1.617 0.331 0.305 0.750 0.500 CB 0.923 Z: 7 6.078 1.529 0.988 0.634 0.667 0.500 N 1.080 7 residues pruned to eliminate duplicates Z: 9 4.600 1.744 0.086 0.687 0.875 0.750 CB 0.827 8 residues pruned to eliminate duplicates Z: 6 5.226 1.637 0.958 0.813 1.000 0.800 CB 0.556 Z: 9 12.940 2.024 0.143 0.861 1.000 0.875 N 1.453 9 residues pruned to eliminate duplicates Z: 6 3.272 1.400 0.063 0.686 0.800 0.600 C 1.036 Z: 7 7.009 1.889 0.447 0.555 1.000 0.667 CB 0.992 7 residues pruned to eliminate duplicates Z: 8 14.335 1.926 0.581 0.697 1.000 0.571 N 1.487 8 residues pruned to eliminate duplicates Z: 6 7.268 1.775 0.206 0.743 1.000 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 6 5.112 1.619 0.636 0.746 0.800 0.600 CB 0.866 7 residues pruned to eliminate duplicates Z: 10 2.829 1.364 0.445 0.264 0.889 0.667 CB 0.705 Z: 7 4.579 1.559 0.610 0.264 0.833 0.333 CB 1.170 Z: 9 4.558 1.550 0.599 0.188 0.750 0.250 CB 1.260 Z: 10 9.454 1.855 0.368 0.790 1.000 0.556 CB 0.963 12 residues pruned to eliminate duplicates Z: 6 3.879 1.455 0.295 0.610 1.000 0.800 O 0.829 Z: 16 8.083 1.929 0.463 0.439 0.800 0.467 CB 0.984 16 residues pruned to eliminate duplicates Z: 9 2.775 1.598 0.146 0.356 0.750 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 16 14.045 1.910 0.522 0.685 0.800 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 10 4.101 1.536 0.459 0.348 0.889 0.444 CB 0.809 10 residues pruned to eliminate duplicates Z: 15 13.503 1.810 0.337 0.544 1.000 0.714 CB 1.429 14 residues pruned to eliminate duplicates Z: 7 3.666 1.412 0.279 0.320 0.833 0.667 CB 1.212 Z: 22 16.980 1.864 0.472 0.607 0.857 0.619 CB 1.423 28 residues pruned to eliminate duplicates Z: 6 8.122 1.775 0.736 0.479 0.800 0.800 CB 1.505 6 residues pruned to eliminate duplicates Z: 14 11.098 1.716 0.344 0.790 0.923 0.462 CB 1.121 13 residues pruned to eliminate duplicates Z: 10 12.369 1.794 0.423 0.868 1.000 1.000 N 1.181 10 residues pruned to eliminate duplicates Z: 6 2.699 1.371 0.130 0.477 0.800 0.400 C 0.997 Z: 7 2.189 1.759 -0.286 0.316 0.667 0.167 N 1.308 7 residues pruned to eliminate duplicates Z: 17 9.042 1.630 0.562 0.561 0.812 0.562 CB 1.030 17 residues pruned to eliminate duplicates Z: 6 6.160 1.389 0.811 0.534 1.000 0.600 N 1.059 Z: 13 12.931 1.737 0.705 0.583 0.917 0.667 CB 1.270 13 residues pruned to eliminate duplicates 6 1.645 1.472 0.543 0.298 0.400 0.200 C 1.015 ? Z: 10 13.393 1.780 0.713 0.759 0.889 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 6 5.903 1.517 0.225 0.802 1.000 0.600 CB 1.091 Z: 6 2.266 1.308 -0.173 0.402 1.000 0.400 O 1.039 Z: 8 7.435 1.743 0.260 0.412 1.000 0.857 O 1.403 9 residues pruned to eliminate duplicates Z: 27 10.979 1.834 0.420 0.316 0.846 0.462 CB 1.197 27 residues pruned to eliminate duplicates Z: 6 3.401 1.328 0.461 0.361 0.800 0.400 N 1.138 Z: 13 9.481 1.755 0.691 0.493 0.917 0.583 N 1.013 13 residues pruned to eliminate duplicates Z: 13 6.061 1.541 0.790 0.371 0.833 0.417 CB 0.874 6 residues pruned to eliminate duplicates Z: 6 3.521 1.449 0.398 0.367 0.800 0.200 N 1.121 Z: 6 3.008 1.551 -0.015 0.346 0.800 0.600 O 1.302 Z: 14 13.689 1.736 0.881 0.865 0.846 0.385 CB 1.006 14 residues pruned to eliminate duplicates Z: 7 5.482 1.524 0.400 0.450 1.000 0.667 CB 1.104 8 1.946 1.419 0.300 0.177 0.571 0.429 N 1.030 ? Z: 8 3.884 1.690 0.342 0.369 0.714 0.714 O 1.042 8 residues pruned to eliminate duplicates Z: 14 5.221 1.493 0.420 0.385 0.692 0.462 CB 1.115 11 residues pruned to eliminate duplicates Z: 6 4.383 1.686 0.211 0.367 0.800 0.600 CB 1.384 Z: 9 2.949 1.687 0.153 0.302 0.750 0.500 CB 0.892 7 1.999 1.427 -0.089 0.414 0.667 0.667 N 1.030 ? Z: 7 20.808 2.132 0.887 0.784 1.000 0.667 CB 1.644 7 residues pruned to eliminate duplicates Z: 9 3.157 1.853 0.127 0.817 0.750 0.750 CB 0.541 9 residues pruned to eliminate duplicates Z: 7 3.325 1.315 0.521 0.382 0.833 0.500 CB 0.923 Z: 7 10.696 1.770 0.531 0.694 1.000 0.833 N 1.350 5 residues pruned to eliminate duplicates Z: 6 3.308 1.661 -0.093 0.411 1.000 0.600 CB 1.078 Z: 8 5.533 1.636 0.161 0.669 0.857 0.571 CB 1.099 Z: 18 7.072 1.598 0.368 0.500 0.824 0.529 CB 0.952 9 residues pruned to eliminate duplicates 7 1.776 1.478 0.323 0.145 0.667 0.167 N 0.862 ? Z: 10 3.465 1.544 0.922 0.255 0.556 0.444 N 0.929 10 residues pruned to eliminate duplicates Z: 8 4.175 1.740 0.062 0.684 0.857 0.429 CB 0.841 8 residues pruned to eliminate duplicates Z: 6 4.003 1.771 -0.099 0.716 1.000 0.800 N 0.923 Z: 7 2.635 1.473 0.206 0.310 0.833 0.500 CB 0.898 Z: 9 2.745 1.962 0.345 0.167 0.375 0.250 CB 1.469 9 residues pruned to eliminate duplicates Z: 17 5.248 1.539 0.493 0.421 0.688 0.375 CB 0.902 6 1.326 1.247 0.744 0.281 0.600 0.400 N 0.582 ? Z: 6 2.375 1.473 0.336 0.427 0.800 0.400 CB 0.728 6 residues pruned to eliminate duplicates Z: 14 24.785 2.096 0.504 0.905 1.000 0.923 CA 1.552 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.712 1.780 0.495 0.481 0.667 0.500 CB 0.871 Z: 6 5.654 1.647 0.646 0.512 1.000 0.600 CA 0.921 12 residues pruned to eliminate duplicates Z: 7 5.546 1.944 0.021 0.546 0.833 0.667 N 1.309 7 residues pruned to eliminate duplicates Z: 8 10.186 1.916 0.566 0.644 0.857 0.857 N 1.309 8 residues pruned to eliminate duplicates Z: 11 5.878 1.806 0.485 0.267 0.700 0.000 N 1.291 11 residues pruned to eliminate duplicates Z: 13 13.430 1.944 0.302 0.716 0.833 0.583 N 1.510 13 residues pruned to eliminate duplicates Z: 12 15.240 1.978 0.540 0.677 0.818 0.545 N 1.567 12 residues pruned to eliminate duplicates Z: 13 12.815 1.921 0.432 0.655 0.750 0.417 N 1.551 13 residues pruned to eliminate duplicates Z: 11 13.944 1.850 0.442 0.672 1.000 0.500 CB 1.410 12 residues pruned to eliminate duplicates Z: 13 13.405 1.835 0.348 0.751 0.917 0.667 N 1.364 13 residues pruned to eliminate duplicates Z: 12 13.389 1.933 0.466 0.667 0.909 0.455 N 1.343 12 residues pruned to eliminate duplicates Z: 13 13.615 1.892 0.614 0.670 0.750 0.500 CB 1.466 13 residues pruned to eliminate duplicates Z: 16 11.372 1.703 0.453 0.578 0.867 0.400 N 1.271 16 residues pruned to eliminate duplicates Z: 15 13.200 1.729 0.779 0.619 0.857 0.429 N 1.195 15 residues pruned to eliminate duplicates Z: 12 17.766 1.902 0.684 0.749 1.000 0.545 N 1.339 12 residues pruned to eliminate duplicates Z: 6 3.382 1.827 0.598 0.264 0.800 0.400 CB 0.848 5 residues pruned to eliminate duplicates Z: 7 6.581 1.649 0.502 0.406 1.000 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 11.232 1.887 0.647 0.778 1.000 0.800 CB 1.265 7 residues pruned to eliminate duplicates Z: 6 6.782 1.663 0.236 0.707 1.000 0.600 CB 1.223 Z: 7 6.998 1.543 0.711 0.699 0.833 0.667 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 7.484 1.609 0.495 0.626 1.000 0.400 N 1.236 6 residues pruned to eliminate duplicates Z: 7 4.456 1.560 0.216 0.651 0.833 0.500 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 4.608 1.629 0.313 0.552 0.571 0.429 CB 1.354 5 residues pruned to eliminate duplicates Z: 10 14.145 1.590 0.776 0.876 1.000 0.889 CB 1.214 10 residues pruned to eliminate duplicates Z: 8 6.667 1.526 0.385 0.715 0.857 0.429 O 1.145 8 residues pruned to eliminate duplicates Z: 9 7.382 1.546 0.690 0.599 0.750 0.500 CA 1.212 9 residues pruned to eliminate duplicates Z: 6 9.426 1.677 0.597 0.830 1.000 1.000 N 1.184 6 residues pruned to eliminate duplicates Z: 8 9.681 1.630 0.589 0.702 0.857 0.714 CB 1.371 8 residues pruned to eliminate duplicates Z: 8 9.673 1.722 0.345 0.850 0.857 0.857 CB 1.365 8 residues pruned to eliminate duplicates Z: 10 5.822 1.709 0.202 0.427 0.778 0.667 CB 1.310 8 residues pruned to eliminate duplicates Z: 6 5.700 1.606 0.693 0.345 0.800 0.400 O 1.387 8 residues pruned to eliminate duplicates Z: 6 3.358 1.764 0.257 0.346 0.800 0.400 CB 1.000 Z: 20 22.307 1.915 0.425 0.796 1.000 0.842 CB 1.447 18 residues pruned to eliminate duplicates Z: 19 18.876 1.885 0.370 0.796 1.000 0.778 CB 1.329 19 residues pruned to eliminate duplicates Z: 17 16.521 2.135 0.209 0.776 0.938 0.812 CB 1.337 17 residues pruned to eliminate duplicates Z: 21 19.793 2.051 0.193 0.785 1.000 0.750 CB 1.407 20 residues pruned to eliminate duplicates Z: 16 26.317 2.065 0.533 0.883 1.000 0.800 CB 1.551 16 residues pruned to eliminate duplicates Z: 20 22.510 2.078 0.365 0.743 1.000 0.842 CB 1.465 20 residues pruned to eliminate duplicates Z: 21 23.452 2.053 0.428 0.770 1.000 0.800 CB 1.408 21 residues pruned to eliminate duplicates Z: 22 23.234 2.002 0.662 0.733 0.905 0.762 CB 1.367 22 residues pruned to eliminate duplicates Z: 24 22.836 2.041 0.861 0.658 0.870 0.783 CB 1.245 30 residues pruned to eliminate duplicates Z: 17 26.333 2.163 0.802 0.769 1.000 0.812 CB 1.332 17 residues pruned to eliminate duplicates Z: 17 27.111 2.148 0.734 0.828 0.938 0.750 CB 1.462 17 residues pruned to eliminate duplicates Z: 16 31.103 2.073 0.912 0.883 1.000 0.867 CB 1.465 16 residues pruned to eliminate duplicates Z: 21 28.474 2.047 0.814 0.746 1.000 0.800 CB 1.376 21 residues pruned to eliminate duplicates Z: 26 24.912 2.014 0.725 0.690 0.960 0.600 CB 1.255 26 residues pruned to eliminate duplicates Z: 21 29.636 2.022 0.933 0.844 0.950 0.750 CB 1.328 21 residues pruned to eliminate duplicates Z: 17 30.994 2.015 1.014 0.880 1.000 0.750 CB 1.383 17 residues pruned to eliminate duplicates Z: 11 14.353 1.941 0.640 0.590 1.000 0.800 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 13.557 1.797 0.666 0.526 0.917 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 16 9.092 1.768 0.529 0.402 0.867 0.400 CB 1.111 16 residues pruned to eliminate duplicates Z: 12 12.154 1.799 0.606 0.540 0.909 0.636 CB 1.342 12 residues pruned to eliminate duplicates Z: 13 7.729 1.774 0.373 0.443 0.917 0.500 CB 1.060 13 residues pruned to eliminate duplicates Z: 13 11.820 1.756 0.509 0.517 0.917 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 11 7.543 1.801 0.443 0.501 0.900 0.700 CB 1.019 11 residues pruned to eliminate duplicates Z: 12 8.030 1.826 0.333 0.553 0.909 0.364 CB 1.039 12 residues pruned to eliminate duplicates Z: 12 8.196 1.761 0.392 0.401 0.909 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 17 10.296 1.673 0.479 0.442 0.938 0.375 CB 1.177 17 residues pruned to eliminate duplicates Z: 16 13.454 1.727 0.694 0.469 1.000 0.533 CB 1.225 15 residues pruned to eliminate duplicates Z: 8 3.047 1.358 0.542 0.368 0.857 0.429 CB 0.740 8 residues pruned to eliminate duplicates Z: 8 9.270 1.848 0.559 0.602 1.000 0.714 CB 1.103 Z: 9 12.816 1.906 0.496 0.878 1.000 1.000 N 1.153 9 residues pruned to eliminate duplicates Z: 9 13.439 1.929 0.679 0.717 1.000 0.625 N 1.206 9 residues pruned to eliminate duplicates Z: 7 13.674 1.974 0.536 0.713 1.000 0.833 N 1.518 24 residues pruned to eliminate duplicates Z: 11 14.964 1.824 0.923 0.843 1.000 0.800 CB 1.004 10 residues pruned to eliminate duplicates Z: 13 12.180 1.762 0.683 0.771 0.917 0.583 CB 1.018 13 residues pruned to eliminate duplicates Z: 11 15.935 1.849 0.647 0.844 1.000 0.800 N 1.232 11 residues pruned to eliminate duplicates Z: 12 14.753 1.850 0.652 0.805 1.000 0.455 CB 1.115 12 residues pruned to eliminate duplicates Z: 12 13.251 1.792 0.760 0.802 0.909 0.818 CB 1.070 12 residues pruned to eliminate duplicates Z: 12 16.675 1.831 0.807 0.802 0.909 0.818 CB 1.284 12 residues pruned to eliminate duplicates Z: 7 11.361 1.855 0.634 0.873 0.833 0.833 N 1.338 8 residues pruned to eliminate duplicates Z: 9 11.453 1.792 0.442 0.842 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 10 10.012 1.727 0.623 0.704 0.778 0.778 CB 1.272 10 residues pruned to eliminate duplicates Z: 8 15.240 1.834 0.925 0.882 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 12 6.552 1.639 0.614 0.325 0.909 0.364 N 0.996 12 residues pruned to eliminate duplicates Z: 10 15.407 1.731 1.022 0.837 1.000 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 13.255 1.732 0.580 0.900 1.000 0.889 CB 1.154 10 residues pruned to eliminate duplicates Z: 16 20.125 2.050 0.462 0.735 0.867 0.867 CB 1.620 16 residues pruned to eliminate duplicates Z: 16 19.646 2.044 0.494 0.762 0.867 0.533 CB 1.519 14 residues pruned to eliminate duplicates Z: 15 26.064 2.080 0.522 0.868 0.929 0.857 CB 1.733 16 residues pruned to eliminate duplicates Z: 14 27.108 2.080 0.522 0.904 1.000 0.846 CB 1.692 14 residues pruned to eliminate duplicates Z: 16 25.196 2.007 0.542 0.825 0.933 0.667 CB 1.700 16 residues pruned to eliminate duplicates Z: 15 27.713 2.104 0.492 0.914 0.929 0.786 N 1.798 15 residues pruned to eliminate duplicates Z: 15 27.340 2.117 0.637 0.837 0.929 0.857 CB 1.698 16 residues pruned to eliminate duplicates Z: 14 28.613 2.125 0.587 0.882 0.923 0.923 N 1.846 14 residues pruned to eliminate duplicates Z: 16 23.342 2.124 0.512 0.708 0.933 0.733 CB 1.665 16 residues pruned to eliminate duplicates Z: 16 25.615 2.167 0.529 0.793 0.933 0.800 CB 1.654 16 residues pruned to eliminate duplicates Z: 16 24.882 2.028 0.478 0.864 0.933 0.800 N 1.684 16 residues pruned to eliminate duplicates Z: 25 20.087 1.983 0.585 0.635 0.833 0.708 CB 1.379 25 residues pruned to eliminate duplicates Z: 23 24.628 2.069 0.455 0.689 0.955 0.682 CB 1.536 14 residues pruned to eliminate duplicates Z: 14 13.022 1.828 0.573 0.676 0.923 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 13 11.770 1.854 0.498 0.821 0.833 0.417 CB 1.111 13 residues pruned to eliminate duplicates Z: 12 9.984 1.816 0.244 0.760 0.909 0.545 CB 1.163 11 residues pruned to eliminate duplicates Z: 12 10.925 1.772 0.633 0.778 0.909 0.727 CB 0.980 13 residues pruned to eliminate duplicates Z: 11 11.812 1.817 0.331 0.879 0.900 0.800 CB 1.244 11 residues pruned to eliminate duplicates Z: 13 9.663 1.762 0.399 0.820 0.833 0.500 CB 1.029 13 residues pruned to eliminate duplicates Z: 8 3.867 1.679 0.373 0.658 0.714 0.429 CB 0.767 8 residues pruned to eliminate duplicates Z: 11 6.525 1.715 0.226 0.523 0.900 0.300 CB 1.066 11 residues pruned to eliminate duplicates Z: 12 6.706 1.741 0.329 0.554 0.636 0.091 CB 1.304 12 residues pruned to eliminate duplicates Z: 13 13.049 1.912 0.455 0.871 0.917 0.417 CB 1.077 13 residues pruned to eliminate duplicates Z: 12 8.425 1.839 0.431 0.532 0.818 0.273 CB 1.143 12 residues pruned to eliminate duplicates Z: 13 11.610 1.859 0.362 0.731 0.917 0.750 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 11.376 1.862 0.599 0.689 0.833 0.750 CB 1.114 13 residues pruned to eliminate duplicates Z: 11 16.280 1.961 0.548 0.790 1.000 0.800 CB 1.314 11 residues pruned to eliminate duplicates Z: 13 10.668 1.897 0.675 0.751 0.833 0.583 CB 0.930 13 residues pruned to eliminate duplicates Z: 13 12.179 1.965 0.420 0.762 0.917 0.750 CB 1.089 13 residues pruned to eliminate duplicates Z: 12 18.979 1.945 0.871 0.739 1.000 0.636 CB 1.269 12 residues pruned to eliminate duplicates Z: 13 15.706 1.895 0.502 0.828 1.000 0.500 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 18.218 1.948 0.606 0.683 1.000 0.833 CB 1.421 13 residues pruned to eliminate duplicates Z: 12 16.291 2.007 0.379 0.759 1.000 0.636 CB 1.409 12 residues pruned to eliminate duplicates Z: 12 11.321 1.834 0.520 0.706 0.818 0.727 N 1.241 11 residues pruned to eliminate duplicates Z: 11 17.841 1.908 0.512 0.861 1.000 0.700 CB 1.437 9 residues pruned to eliminate duplicates Z: 7 15.901 1.902 1.030 0.868 0.833 0.833 CA 1.475 7 residues pruned to eliminate duplicates Z: 15 11.753 1.684 0.623 0.482 0.857 0.429 N 1.365 15 residues pruned to eliminate duplicates Z: 16 14.613 1.852 0.816 0.457 0.867 0.333 N 1.353 16 residues pruned to eliminate duplicates Z: 15 11.600 1.855 0.630 0.339 0.929 0.500 CB 1.316 15 residues pruned to eliminate duplicates Z: 13 8.096 1.718 0.463 0.314 0.917 0.333 N 1.247 8 residues pruned to eliminate duplicates Z: 6 6.907 1.749 0.956 0.798 0.800 0.200 CB 0.870 7 residues pruned to eliminate duplicates Z: 6 4.693 1.720 0.571 0.268 0.800 0.600 CA 1.264 Z: 7 4.030 1.624 -0.062 0.569 0.833 0.667 CB 1.213 Z: 7 5.373 1.484 0.765 0.567 0.667 0.333 C 1.177 7 residues pruned to eliminate duplicates Z: 11 12.938 1.678 0.408 0.754 1.000 0.500 CB 1.382 11 residues pruned to eliminate duplicates Z: 11 14.965 1.739 0.597 0.810 1.000 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 7 7.893 1.635 0.871 0.742 1.000 0.833 CB 0.848 7 residues pruned to eliminate duplicates Z: 14 11.160 1.747 0.544 0.582 0.769 0.692 CB 1.379 14 residues pruned to eliminate duplicates Z: 21 12.435 1.719 0.568 0.462 0.850 0.400 CB 1.261 21 residues pruned to eliminate duplicates Z: 12 11.338 1.711 0.527 0.762 0.909 0.364 CB 1.141 12 residues pruned to eliminate duplicates Z: 14 11.434 1.815 0.593 0.620 0.769 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 17 13.667 1.754 0.657 0.545 0.938 0.625 CB 1.199 17 residues pruned to eliminate duplicates Z: 17 12.479 1.605 0.622 0.529 0.812 0.250 O 1.435 16 residues pruned to eliminate duplicates Z: 16 18.023 1.677 0.690 0.826 1.000 0.733 CB 1.238 16 residues pruned to eliminate duplicates Z: 21 11.363 1.642 0.487 0.413 0.900 0.350 CB 1.267 16 residues pruned to eliminate duplicates Z: 19 15.423 1.576 0.840 0.743 0.889 0.556 CB 1.135 19 residues pruned to eliminate duplicates Z: 10 7.961 1.764 0.672 0.427 0.778 0.444 N 1.248 10 residues pruned to eliminate duplicates Z: 8 8.218 1.792 0.404 0.324 1.000 0.286 N 1.498 8 residues pruned to eliminate duplicates Z: 19 12.488 1.685 0.685 0.381 0.889 0.278 CB 1.324 19 residues pruned to eliminate duplicates Z: 19 13.373 1.800 0.556 0.455 0.833 0.556 N 1.413 19 residues pruned to eliminate duplicates Z: 15 9.838 1.760 0.430 0.394 0.857 0.143 N 1.364 15 residues pruned to eliminate duplicates Z: 9 6.017 1.738 0.279 0.357 0.875 0.500 N 1.276 9 residues pruned to eliminate duplicates Z: 16 9.211 1.899 0.305 0.400 1.000 0.467 CB 1.066 16 residues pruned to eliminate duplicates Z: 14 7.678 1.898 0.298 0.367 0.846 0.615 CB 1.178 14 residues pruned to eliminate duplicates Z: 14 11.179 1.981 0.417 0.311 0.923 0.538 CB 1.475 16 residues pruned to eliminate duplicates Z: 6 5.798 1.572 0.397 0.659 1.000 0.800 CA 1.019 Z: 7 2.399 1.442 0.273 0.301 0.833 0.500 CB 0.800 7 residues pruned to eliminate duplicates Z: 17 9.891 1.885 0.192 0.450 0.938 0.312 CB 1.235 23 residues pruned to eliminate duplicates Z: 16 12.075 1.938 0.355 0.450 0.933 0.467 CB 1.340 16 residues pruned to eliminate duplicates Z: 9 7.731 1.861 0.270 0.362 0.875 0.375 CB 1.532 9 residues pruned to eliminate duplicates Z: 17 10.651 1.872 0.362 0.435 0.938 0.500 CB 1.192 15 residues pruned to eliminate duplicates Z: 6 6.493 1.825 0.512 0.428 0.800 0.400 CA 1.418 6 residues pruned to eliminate duplicates Z: 17 10.178 1.909 0.357 0.414 0.938 0.500 CB 1.146 17 residues pruned to eliminate duplicates 6 1.991 1.238 0.662 0.207 0.600 0.000 CA 1.020 ? Z: 8 7.168 1.523 0.657 0.463 1.000 0.714 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 7.802 1.617 0.402 0.534 1.000 0.857 CA 1.258 8 residues pruned to eliminate duplicates Z: 8 5.598 1.787 0.855 0.076 0.857 0.143 CB 1.293 8 residues pruned to eliminate duplicates Z: 18 9.482 1.728 0.812 0.273 0.765 0.176 CB 1.242 18 residues pruned to eliminate duplicates Z: 6 4.831 1.264 0.979 0.494 0.800 0.000 O 1.086 6 residues pruned to eliminate duplicates Z: 14 6.786 1.742 0.602 0.246 0.769 0.308 N 1.174 14 residues pruned to eliminate duplicates Z: 33 12.380 1.879 0.450 0.257 0.812 0.375 CB 1.307 33 residues pruned to eliminate duplicates Z: 9 6.195 1.792 0.569 0.388 0.750 0.250 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 5.365 1.832 0.490 0.393 1.000 0.429 CB 0.832 8 residues pruned to eliminate duplicates Z: 15 11.372 1.787 0.456 0.559 0.857 0.429 CB 1.286 15 residues pruned to eliminate duplicates Z: 15 12.190 1.835 0.529 0.463 0.857 0.500 CB 1.406 15 residues pruned to eliminate duplicates Z: 26 17.527 1.771 0.512 0.617 0.880 0.600 CB 1.332 26 residues pruned to eliminate duplicates Z: 21 18.493 1.919 0.336 0.694 0.950 0.700 CB 1.421 21 residues pruned to eliminate duplicates Z: 11 13.391 1.803 0.699 0.609 1.000 0.600 CB 1.247 27 residues pruned to eliminate duplicates Z: 14 15.282 1.840 0.438 0.659 0.923 0.692 CB 1.496 14 residues pruned to eliminate duplicates Z: 26 12.251 1.753 0.307 0.519 0.880 0.480 CB 1.193 26 residues pruned to eliminate duplicates Z: 48 21.109 1.886 0.396 0.444 0.894 0.489 CB 1.386 48 residues pruned to eliminate duplicates Z: 15 14.747 1.835 0.519 0.749 0.857 0.500 CB 1.322 15 residues pruned to eliminate duplicates Z: 14 15.562 1.917 0.306 0.740 1.000 0.615 CB 1.391 14 residues pruned to eliminate duplicates Z: 16 15.699 1.769 0.533 0.741 0.933 0.467 CB 1.290 16 residues pruned to eliminate duplicates Z: 13 14.310 1.816 0.390 0.849 0.917 0.750 CB 1.324 13 residues pruned to eliminate duplicates Z: 14 13.650 1.917 0.282 0.749 0.923 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 16 16.940 1.841 0.413 0.726 1.000 0.800 CB 1.371 16 residues pruned to eliminate duplicates Z: 33 16.901 1.799 0.534 0.472 0.906 0.469 CB 1.229 33 residues pruned to eliminate duplicates Z: 11 15.376 1.944 0.544 0.846 0.900 0.800 CB 1.337 11 residues pruned to eliminate duplicates Z: 24 12.706 1.695 0.479 0.518 0.826 0.348 CB 1.256 24 residues pruned to eliminate duplicates Z: 19 14.455 1.905 0.488 0.571 0.889 0.611 CB 1.263 18 residues pruned to eliminate duplicates Z: 14 18.028 2.097 0.406 0.709 0.846 0.615 N 1.658 14 residues pruned to eliminate duplicates Z: 17 12.286 2.036 0.247 0.562 0.812 0.438 CB 1.403 17 residues pruned to eliminate duplicates Z: 14 17.687 2.112 0.623 0.647 0.923 0.538 CB 1.352 15 residues pruned to eliminate duplicates Z: 20 19.733 1.864 0.550 0.699 0.947 0.684 CB 1.379 16 residues pruned to eliminate duplicates Z: 16 17.134 1.960 0.605 0.704 0.867 0.400 CB 1.348 16 residues pruned to eliminate duplicates Z: 23 13.465 1.971 0.445 0.419 0.818 0.409 CB 1.341 23 residues pruned to eliminate duplicates Z: 30 18.760 1.909 0.581 0.519 0.897 0.621 CB 1.263 50 residues pruned to eliminate duplicates Z: 20 10.584 1.903 0.465 0.502 0.684 0.474 CB 1.270 Z: 13 16.452 1.967 0.784 0.701 0.833 0.583 CB 1.352 20 residues pruned to eliminate duplicates Z: 21 12.908 1.713 0.759 0.692 0.800 0.600 CB 1.004 19 residues pruned to eliminate duplicates Z: 15 17.504 1.994 0.565 0.738 0.929 0.786 CB 1.305 20 residues pruned to eliminate duplicates Z: 14 11.960 1.973 0.608 0.683 0.769 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 26 13.351 1.899 0.429 0.418 0.800 0.360 CB 1.340 16 residues pruned to eliminate duplicates Z: 12 13.865 1.978 0.365 0.828 0.909 0.909 CB 1.282 12 residues pruned to eliminate duplicates 9 1.813 1.647 0.293 0.062 0.500 0.375 CB 1.070 ? Z: 24 15.110 1.968 0.544 0.478 0.783 0.565 CB 1.355 32 residues pruned to eliminate duplicates Z: 6 3.051 1.468 0.524 0.283 0.800 0.400 O 0.974 6 residues pruned to eliminate duplicates Z: 9 2.325 1.669 0.163 0.095 0.625 0.125 CB 1.137 9 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 12 E: 22 F: 6 G: 7 H: 10 I: 7 J: 21 K: 16 L: 12 M: 9 N: 23 O: 14 P: 12 Q: 13 R: 27 S: 49 T: 24 CC for partial structure against native data = 22.95 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.502, Connect. = 0.710 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.772 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.776 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.781 for dens.mod. cycle 7 = 0.300, Contrast = 0.686, Connect. = 0.783 for dens.mod. cycle 8 = 0.300, Contrast = 0.686, Connect. = 0.784 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.785 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2577 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 11.689 1.924 0.198 0.833 0.846 0.769 CB 1.248 B: 15 25.421 2.064 0.607 0.871 0.929 0.786 CB 1.609 C: 13 16.902 2.030 0.648 0.804 0.917 0.667 CB 1.220 D: 14 20.867 1.953 0.466 0.844 1.000 0.846 CA 1.504 E: 16 26.410 2.043 0.425 0.848 1.000 0.733 N 1.737 15 residues pruned to eliminate duplicates F: 7 13.961 1.881 0.849 0.888 1.000 1.000 CB 1.181 8 residues pruned to eliminate duplicates G: 17 11.332 1.859 0.212 0.702 0.875 0.562 CB 1.196 13 residues pruned to eliminate duplicates H: 16 23.948 1.982 0.584 0.863 0.867 0.733 O 1.667 16 residues pruned to eliminate duplicates I: 10 14.285 2.178 0.252 0.888 1.000 1.000 CB 1.258 12 residues pruned to eliminate duplicates J: 16 31.697 2.059 0.948 0.918 1.000 0.800 CB 1.439 14 residues pruned to eliminate duplicates K: 17 23.406 2.057 0.755 0.865 0.875 0.688 CB 1.357 17 residues pruned to eliminate duplicates L: 15 15.200 2.112 0.536 0.476 0.857 0.714 CB 1.496 M: 16 28.299 2.037 0.734 0.911 1.000 0.800 CB 1.466 15 residues pruned to eliminate duplicates N: 16 26.951 2.005 0.673 0.906 1.000 0.800 CB 1.476 16 residues pruned to eliminate duplicates O: 17 10.252 1.765 0.408 0.630 0.875 0.438 CB 1.043 17 residues pruned to eliminate duplicates P: 26 15.438 1.950 0.385 0.465 0.880 0.560 CB 1.345 15 residues pruned to eliminate duplicates Q: 7 5.934 1.838 0.583 0.598 0.667 0.667 CB 1.137 R: 13 29.016 2.235 0.454 0.889 1.000 0.917 CB 1.856 14 residues pruned to eliminate duplicates S: 21 10.554 1.718 0.591 0.337 0.800 0.450 CB 1.289 T: 14 25.228 2.177 0.373 0.876 0.923 0.769 CB 1.844 14 residues pruned to eliminate duplicates U: 14 24.841 2.231 0.223 0.911 0.923 0.923 CB 1.939 14 residues pruned to eliminate duplicates V: 13 26.990 2.088 0.687 0.916 1.000 0.917 CB 1.562 13 residues pruned to eliminate duplicates W: 6 5.954 1.652 0.661 0.558 0.800 0.400 N 1.147 7 residues pruned to eliminate duplicates X: 15 28.839 2.068 0.675 0.926 1.000 0.857 CB 1.561 15 residues pruned to eliminate duplicates Y: 7 9.204 1.865 0.355 0.868 1.000 0.833 CB 1.088 Z: 15 16.761 1.955 0.714 0.802 0.857 0.429 CB 1.198 14 residues pruned to eliminate duplicates Z: 6 6.871 1.658 0.590 0.565 1.000 0.400 CA 1.094 Z: 35 9.607 1.699 0.511 0.221 0.735 0.235 CB 1.211 21 residues pruned to eliminate duplicates Z: 13 20.556 1.823 0.514 0.904 1.000 1.000 N 1.531 Z: 17 11.527 1.826 0.283 0.676 0.875 0.625 CB 1.195 16 residues pruned to eliminate duplicates Z: 14 24.535 2.192 0.304 0.887 1.000 0.846 CB 1.718 14 residues pruned to eliminate duplicates Z: 11 17.016 1.972 0.378 0.853 1.000 0.900 CB 1.464 11 residues pruned to eliminate duplicates Z: 8 7.039 1.811 0.176 0.539 0.857 0.857 CB 1.402 Z: 7 5.678 1.692 0.188 0.426 1.000 0.500 O 1.246 Z: 13 11.986 1.772 0.310 0.817 0.917 0.833 CB 1.234 Z: 13 17.909 1.954 0.643 0.871 1.000 0.833 CB 1.175 12 residues pruned to eliminate duplicates Z: 16 12.927 1.926 0.410 0.659 0.800 0.467 CB 1.326 16 residues pruned to eliminate duplicates Z: 17 10.732 1.892 0.162 0.473 1.000 0.750 CB 1.255 17 residues pruned to eliminate duplicates Z: 11 16.073 1.951 0.423 0.848 1.000 0.800 CB 1.359 11 residues pruned to eliminate duplicates Z: 6 3.959 1.686 0.398 0.357 0.800 0.400 O 1.096 Z: 11 15.113 1.837 0.606 0.888 1.000 1.000 CB 1.167 Z: 15 24.728 2.075 0.396 0.869 0.929 0.929 CB 1.795 15 residues pruned to eliminate duplicates Z: 21 19.276 2.091 0.460 0.577 0.850 0.750 CB 1.541 19 residues pruned to eliminate duplicates Z: 14 15.423 1.987 0.592 0.762 0.846 0.538 CB 1.266 14 residues pruned to eliminate duplicates Z: 7 7.010 1.632 0.260 0.747 1.000 0.667 CB 1.116 Z: 7 6.538 1.915 0.181 0.562 1.000 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 21 17.961 2.007 0.531 0.533 0.950 0.650 CB 1.332 26 residues pruned to eliminate duplicates Z: 14 8.662 1.808 0.586 0.438 0.769 0.538 CB 1.160 14 residues pruned to eliminate duplicates Z: 6 13.014 2.158 0.319 0.865 1.000 1.000 CB 1.498 6 residues pruned to eliminate duplicates Z: 8 17.029 1.800 0.719 0.867 1.000 0.857 N 1.522 Z: 27 16.271 1.977 0.416 0.480 0.885 0.577 CB 1.314 27 residues pruned to eliminate duplicates Z: 12 15.972 1.880 0.386 0.882 1.000 1.000 CB 1.337 13 residues pruned to eliminate duplicates Z: 13 9.550 1.900 0.188 0.835 0.917 0.750 CB 0.998 13 residues pruned to eliminate duplicates Z: 12 9.824 1.751 0.539 0.887 0.909 0.818 CB 0.872 12 residues pruned to eliminate duplicates Z: 11 4.270 1.573 0.482 0.466 0.700 0.500 CB 0.857 Z: 10 14.981 2.031 0.435 0.876 1.000 0.667 CB 1.245 11 residues pruned to eliminate duplicates Z: 7 4.456 1.798 0.119 0.632 0.833 0.667 CB 0.959 Z: 6 3.054 1.499 -0.064 0.628 1.000 0.600 CA 0.863 Z: 17 17.830 1.842 0.449 0.816 0.938 0.750 CA 1.354 17 residues pruned to eliminate duplicates Z: 10 7.586 1.632 0.744 0.676 0.889 0.556 CB 0.850 8 residues pruned to eliminate duplicates Z: 9 8.977 1.875 0.474 0.408 0.875 0.375 CB 1.446 9 residues pruned to eliminate duplicates Z: 15 13.897 1.971 0.245 0.752 0.929 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 7 10.265 1.878 0.462 0.599 1.000 0.833 CB 1.389 8 residues pruned to eliminate duplicates Z: 15 28.733 2.091 0.638 0.920 0.929 0.786 N 1.700 14 residues pruned to eliminate duplicates Z: 14 20.410 1.820 0.752 0.870 1.000 0.692 CB 1.295 6 residues pruned to eliminate duplicates Z: 8 6.971 1.591 0.741 0.605 0.857 0.714 CB 1.004 Z: 9 5.323 1.614 0.160 0.422 0.875 0.375 CB 1.246 Z: 15 4.565 1.673 0.605 0.266 0.714 0.643 CB 0.830 15 residues pruned to eliminate duplicates Z: 17 7.589 1.643 0.511 0.290 0.812 0.562 CB 1.189 7 residues pruned to eliminate duplicates Z: 12 18.296 2.228 0.252 0.886 1.000 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 18 17.052 1.702 0.561 0.817 0.941 0.588 CB 1.256 Z: 17 13.347 1.892 0.494 0.738 0.875 0.562 CB 1.090 17 residues pruned to eliminate duplicates Z: 13 12.828 1.774 0.554 0.635 0.917 0.583 CB 1.292 17 residues pruned to eliminate duplicates Z: 6 4.873 1.599 0.384 0.692 0.600 0.400 CA 1.377 6 residues pruned to eliminate duplicates Z: 11 9.976 1.886 0.330 0.579 0.800 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 15 34.036 2.075 1.027 0.930 1.000 0.857 CB 1.512 16 residues pruned to eliminate duplicates Z: 11 19.437 1.956 0.408 0.883 1.000 0.700 CB 1.614 11 residues pruned to eliminate duplicates Z: 6 7.261 1.942 0.917 0.840 1.000 0.600 CB 0.651 Z: 9 9.592 1.666 0.240 0.860 1.000 0.875 CB 1.206 7 residues pruned to eliminate duplicates 6 0.749 1.976 0.469 0.868 1.000 0.800 CB 0.084 ? Z: 7 4.333 1.748 0.212 0.397 0.833 0.500 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 5.392 1.806 0.277 0.552 0.857 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 9 7.368 1.705 0.459 0.837 0.875 0.875 CB 0.895 9 residues pruned to eliminate duplicates Z: 16 23.138 2.043 0.468 0.917 1.000 0.933 CB 1.405 16 residues pruned to eliminate duplicates Z: 6 4.158 1.760 0.169 0.672 0.800 0.600 CB 0.964 Z: 14 18.281 1.815 0.595 0.839 1.000 0.615 CB 1.308 14 residues pruned to eliminate duplicates Z: 22 11.375 1.797 0.703 0.288 0.810 0.286 CB 1.272 23 residues pruned to eliminate duplicates Z: 11 18.331 1.886 0.721 0.876 1.000 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 6 9.460 1.819 0.217 0.700 1.000 0.800 O 1.592 7 residues pruned to eliminate duplicates Z: 9 6.671 1.490 0.757 0.426 0.875 0.500 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 11.088 1.757 0.701 0.790 1.000 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 11 5.984 1.621 0.029 0.790 0.900 0.800 CB 0.977 Z: 13 14.189 1.962 0.484 0.865 0.917 0.750 CB 1.124 13 residues pruned to eliminate duplicates Z: 9 5.662 1.928 0.341 0.819 0.875 0.750 CB 0.671 Z: 21 17.531 1.872 0.493 0.566 0.850 0.700 CB 1.548 21 residues pruned to eliminate duplicates Z: 9 15.536 1.855 0.576 0.836 1.000 0.750 N 1.406 9 residues pruned to eliminate duplicates Z: 8 4.482 1.660 0.420 0.346 0.714 0.286 CB 1.190 8 residues pruned to eliminate duplicates Z: 8 4.738 1.817 -0.135 0.382 0.857 0.571 N 1.507 8 residues pruned to eliminate duplicates Z: 7 6.635 1.748 0.355 0.677 1.000 0.667 CB 0.973 Z: 12 12.655 1.843 0.364 0.740 0.909 0.636 CB 1.346 12 residues pruned to eliminate duplicates Z: 16 10.908 1.805 0.287 0.500 0.867 0.467 CB 1.398 30 residues pruned to eliminate duplicates Z: 10 7.102 1.860 0.015 0.847 1.000 0.667 CB 0.931 9 residues pruned to eliminate duplicates Z: 6 5.280 1.729 0.134 0.690 1.000 0.600 N 1.012 Z: 12 11.932 1.544 0.847 0.785 1.000 0.636 CB 0.982 9 residues pruned to eliminate duplicates Z: 18 9.371 2.027 0.306 0.357 0.765 0.529 CB 1.310 18 residues pruned to eliminate duplicates Z: 8 2.857 1.827 0.184 0.383 0.714 0.429 CB 0.792 Z: 10 12.081 1.782 0.464 0.890 1.000 1.000 CB 1.110 10 residues pruned to eliminate duplicates Z: 13 6.326 1.726 0.601 0.281 0.833 0.250 CB 1.016 12 residues pruned to eliminate duplicates Z: 8 14.488 2.018 0.391 0.609 1.000 0.571 O 1.758 Z: 12 15.770 1.915 0.322 0.841 1.000 0.909 N 1.401 11 residues pruned to eliminate duplicates Z: 15 10.697 1.975 0.360 0.530 0.786 0.571 CB 1.315 15 residues pruned to eliminate duplicates Z: 16 17.365 1.715 0.621 0.866 1.000 0.733 CB 1.181 16 residues pruned to eliminate duplicates Z: 7 6.442 1.440 0.780 0.816 0.833 0.667 CB 0.936 Z: 10 10.159 1.649 0.351 0.733 1.000 0.667 CB 1.233 9 residues pruned to eliminate duplicates Z: 9 9.551 1.729 0.515 0.766 0.875 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 13 11.279 2.044 0.480 0.515 0.750 0.750 CB 1.414 13 residues pruned to eliminate duplicates Z: 12 12.249 1.884 0.388 0.878 1.000 0.636 CB 1.025 12 residues pruned to eliminate duplicates Z: 14 15.083 1.819 0.705 0.806 0.923 0.769 CB 1.119 14 residues pruned to eliminate duplicates Z: 6 7.644 1.607 0.819 0.773 0.800 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 8 11.881 1.936 0.441 0.711 1.000 0.857 CB 1.329 8 residues pruned to eliminate duplicates Z: 13 13.111 1.738 0.521 0.877 0.917 0.833 CB 1.135 12 residues pruned to eliminate duplicates Z: 14 15.812 1.754 0.658 0.831 0.923 0.231 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 2.733 1.533 0.135 0.173 0.667 0.333 N 1.166 Z: 9 6.827 1.921 0.517 0.570 0.875 0.500 N 0.885 9 residues pruned to eliminate duplicates Z: 6 2.532 1.509 0.068 0.453 0.800 0.600 O 0.922 5 residues pruned to eliminate duplicates Z: 6 12.202 2.092 0.432 0.816 1.000 1.000 CB 1.384 6 residues pruned to eliminate duplicates Z: 15 30.414 2.068 0.914 0.916 1.000 0.929 CB 1.450 15 residues pruned to eliminate duplicates Z: 6 2.128 1.516 -0.395 0.775 0.800 0.800 CB 1.018 Z: 13 11.794 1.800 0.529 0.599 0.917 0.583 CB 1.228 13 residues pruned to eliminate duplicates Z: 15 15.629 1.979 0.358 0.833 0.929 0.714 CB 1.256 15 residues pruned to eliminate duplicates Z: 8 3.841 1.471 0.314 0.511 0.857 0.857 N 0.866 8 residues pruned to eliminate duplicates Z: 9 5.431 1.734 0.360 0.472 0.625 0.250 CB 1.341 Z: 12 17.573 1.935 0.479 0.846 1.000 0.818 CB 1.375 12 residues pruned to eliminate duplicates Z: 6 4.550 1.957 0.110 0.807 1.000 0.800 CB 0.716 6 residues pruned to eliminate duplicates Z: 16 12.616 1.505 0.464 0.758 1.000 0.600 CB 1.176 15 residues pruned to eliminate duplicates Z: 7 2.636 1.752 -0.421 0.674 0.833 0.333 CB 1.084 6 residues pruned to eliminate duplicates Z: 6 5.357 1.694 0.098 0.638 1.000 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 21 6.355 1.645 0.391 0.344 0.850 0.650 CB 0.866 Z: 12 5.009 1.511 0.812 0.168 0.727 0.182 N 1.136 Z: 12 9.086 1.799 0.595 0.454 0.818 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 7 5.128 1.613 0.428 0.740 0.833 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 8 4.077 1.513 0.256 0.569 0.857 0.714 CB 0.885 Z: 8 2.731 1.792 0.076 0.428 0.714 0.571 CB 0.808 6 residues pruned to eliminate duplicates Z: 6 6.503 1.724 0.332 0.842 1.000 1.000 CB 0.944 Z: 23 16.055 1.957 0.257 0.549 0.955 0.636 CB 1.390 23 residues pruned to eliminate duplicates Z: 12 13.716 1.848 0.382 0.816 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 11 15.615 1.834 0.847 0.710 1.000 0.800 CB 1.204 11 residues pruned to eliminate duplicates Z: 23 14.545 1.890 0.541 0.586 0.773 0.636 CB 1.268 23 residues pruned to eliminate duplicates Z: 12 7.171 1.521 0.511 0.565 0.818 0.636 CB 1.079 Z: 17 19.801 1.919 0.544 0.755 0.875 0.625 CB 1.522 17 residues pruned to eliminate duplicates Z: 7 7.734 1.702 0.636 0.588 0.833 0.667 CB 1.251 Z: 19 12.824 1.831 0.559 0.493 0.778 0.500 CB 1.370 21 residues pruned to eliminate duplicates Z: 8 5.523 1.635 0.559 0.538 0.571 0.571 O 1.380 Z: 10 9.685 1.771 0.583 0.834 1.000 0.778 CB 0.863 10 residues pruned to eliminate duplicates Z: 11 4.937 1.579 0.709 0.237 0.800 0.300 CB 0.982 18 residues pruned to eliminate duplicates Z: 7 4.875 1.815 0.798 0.255 0.667 0.500 CB 1.212 Z: 12 16.463 1.805 0.506 0.858 1.000 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 6 2.762 1.711 0.010 0.296 1.000 0.800 CB 0.898 Z: 20 14.382 2.048 0.365 0.459 0.842 0.526 CB 1.460 20 residues pruned to eliminate duplicates Z: 7 2.743 1.359 0.245 0.424 0.667 0.500 O 1.075 Z: 6 2.659 1.392 0.510 0.537 0.800 0.400 N 0.682 Z: 12 9.871 1.834 0.078 0.864 1.000 0.909 CB 1.104 12 residues pruned to eliminate duplicates Z: 9 3.169 1.536 0.317 0.277 0.625 0.500 CB 1.140 Z: 9 3.524 1.718 0.227 0.709 1.000 0.750 CB 0.489 Z: 7 4.605 1.747 0.689 0.830 0.833 0.667 CB 0.575 Z: 23 13.966 1.879 0.569 0.471 0.773 0.500 CB 1.345 23 residues pruned to eliminate duplicates Z: 12 12.069 1.842 0.422 0.587 1.000 0.545 CB 1.278 12 residues pruned to eliminate duplicates Z: 9 3.326 1.420 0.887 0.073 0.750 0.375 N 1.021 Z: 9 2.431 1.571 0.468 0.277 0.625 0.250 CB 0.768 Z: 7 5.239 1.841 0.099 0.788 0.833 0.833 CB 0.985 5 residues pruned to eliminate duplicates Z: 8 18.579 1.973 1.237 0.614 1.000 0.714 CA 1.428 8 residues pruned to eliminate duplicates Z: 6 3.761 1.612 -0.116 0.478 1.000 0.600 O 1.207 Z: 9 6.123 1.664 0.511 0.472 0.875 0.750 CB 1.012 8 residues pruned to eliminate duplicates Z: 7 4.856 1.998 0.367 0.487 0.500 0.500 CB 1.470 9 residues pruned to eliminate duplicates Z: 11 16.811 1.978 0.491 0.851 1.000 0.800 CB 1.334 11 residues pruned to eliminate duplicates Z: 8 4.260 1.671 -0.212 0.505 0.857 0.714 CB 1.419 6 residues pruned to eliminate duplicates Z: 7 7.168 1.631 0.173 0.821 1.000 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 15 7.831 1.764 0.324 0.502 0.857 0.714 CB 1.043 15 residues pruned to eliminate duplicates 6 1.461 1.320 0.412 0.315 0.600 0.400 CB 0.717 ? Z: 15 12.046 1.760 0.538 0.581 0.929 0.571 CB 1.184 13 residues pruned to eliminate duplicates Z: 17 24.120 1.990 0.724 0.873 1.000 0.750 CB 1.280 17 residues pruned to eliminate duplicates Z: 9 6.140 1.781 -0.063 0.538 0.875 0.375 O 1.432 Z: 9 3.573 1.566 0.225 0.292 0.750 0.375 CB 1.109 Z: 17 10.386 1.654 0.226 0.730 0.875 0.688 CB 1.190 17 residues pruned to eliminate duplicates Z: 6 3.680 1.655 0.470 0.503 0.800 0.600 N 0.844 6 residues pruned to eliminate duplicates Z: 12 23.541 2.197 0.712 0.852 1.000 0.909 CB 1.396 12 residues pruned to eliminate duplicates Z: 15 5.179 1.549 0.288 0.420 0.714 0.357 CB 1.056 13 residues pruned to eliminate duplicates Z: 9 11.959 1.756 0.477 0.864 1.000 0.875 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 4.683 1.833 0.195 0.538 0.750 0.375 CB 0.972 9 residues pruned to eliminate duplicates Z: 11 8.472 1.853 0.508 0.479 0.700 0.600 CB 1.399 11 residues pruned to eliminate duplicates Z: 7 2.949 1.875 -0.174 0.596 0.667 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 13 13.966 1.634 0.768 0.834 0.917 0.333 CB 1.142 13 residues pruned to eliminate duplicates Z: 12 17.764 1.948 0.349 0.878 1.000 0.909 CB 1.479 12 residues pruned to eliminate duplicates Z: 11 3.933 1.604 0.473 0.202 0.800 0.400 CB 0.938 Z: 6 3.668 1.607 0.328 0.773 1.000 0.800 CB 0.604 6 residues pruned to eliminate duplicates 6 1.556 1.698 0.195 0.409 0.600 0.400 CB 0.629 ? Z: 13 18.284 2.104 0.402 0.846 1.000 0.750 CB 1.329 13 residues pruned to eliminate duplicates Z: 10 9.529 1.833 0.108 0.867 1.000 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 17 7.532 1.641 0.328 0.397 0.750 0.250 CB 1.284 19 residues pruned to eliminate duplicates 6 1.129 1.209 0.548 0.298 0.800 0.400 N 0.423 ? Z: 9 7.364 1.589 0.333 0.462 1.000 0.625 N 1.277 6 residues pruned to eliminate duplicates Z: 12 5.965 1.782 0.299 0.750 0.909 0.455 CB 0.684 13 residues pruned to eliminate duplicates Z: 6 2.667 1.460 1.118 0.362 0.400 0.400 C 1.119 Z: 15 6.084 1.595 0.535 0.237 0.786 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 2.015 1.434 0.106 0.100 0.800 0.600 C 1.184 Z: 6 2.302 1.054 0.391 0.705 1.000 0.400 N 0.582 Z: 17 15.092 2.002 0.338 0.670 0.875 0.562 CB 1.377 17 residues pruned to eliminate duplicates Z: 9 2.702 1.396 0.137 0.250 0.750 0.125 CB 1.070 Z: 11 19.443 2.053 0.592 0.847 1.000 0.900 CB 1.396 11 residues pruned to eliminate duplicates Z: 9 6.481 1.602 0.328 0.816 0.875 0.750 CB 0.936 9 residues pruned to eliminate duplicates Z: 7 5.901 1.527 0.303 0.503 1.000 0.500 C 1.207 Z: 10 19.491 2.020 0.516 0.885 1.000 0.889 CB 1.532 10 residues pruned to eliminate duplicates Z: 10 2.188 1.287 0.698 0.179 0.778 0.556 CB 0.632 Z: 7 3.237 1.347 0.748 0.306 0.667 0.500 N 1.044 Z: 16 12.173 1.767 0.388 0.563 0.933 0.533 CB 1.292 16 residues pruned to eliminate duplicates Z: 6 6.136 1.542 0.507 0.754 1.000 0.600 CB 0.942 Z: 13 6.189 1.482 0.756 0.722 0.750 0.500 CB 0.749 6 residues pruned to eliminate duplicates Z: 11 3.684 1.403 0.124 0.269 0.900 0.500 N 1.067 Z: 7 3.363 1.738 -0.046 0.747 0.833 0.500 CB 0.797 Z: 23 17.786 1.791 0.477 0.608 0.909 0.591 N 1.423 25 residues pruned to eliminate duplicates Z: 12 12.100 1.664 0.573 0.557 1.000 0.636 CB 1.318 7 residues pruned to eliminate duplicates Z: 8 7.348 1.835 0.232 0.811 1.000 0.857 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 5.122 1.769 0.287 0.465 1.000 0.400 CB 1.043 5 residues pruned to eliminate duplicates Z: 8 4.030 1.746 0.079 0.586 0.857 0.571 CB 0.869 Z: 9 4.471 1.325 0.354 0.530 0.750 0.625 O 1.141 Z: 7 4.571 1.775 0.314 0.374 0.833 0.667 CA 1.099 Z: 6 3.484 1.428 0.428 0.331 1.000 0.200 N 0.920 Z: 8 4.975 1.535 0.422 0.544 0.857 0.286 CB 0.963 Z: 7 5.582 1.458 0.375 0.740 1.000 1.000 CB 0.917 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 7.246 1.566 0.687 0.472 0.778 0.556 CB 1.209 9 residues pruned to eliminate duplicates Z: 8 5.602 1.547 0.376 0.444 1.000 0.429 N 1.054 8 residues pruned to eliminate duplicates Z: 9 5.315 1.661 0.409 0.401 0.875 0.250 CB 1.018 13 residues pruned to eliminate duplicates Z: 11 15.736 2.057 0.188 0.863 1.000 0.900 N 1.493 11 residues pruned to eliminate duplicates Z: 22 12.138 1.720 0.404 0.545 0.905 0.571 N 1.160 21 residues pruned to eliminate duplicates Z: 12 18.215 1.963 0.661 0.808 0.909 0.818 N 1.417 12 residues pruned to eliminate duplicates Z: 13 13.260 1.860 0.620 0.611 0.917 0.583 CB 1.247 13 residues pruned to eliminate duplicates Z: 13 13.895 1.968 0.385 0.685 0.833 0.583 CB 1.491 13 residues pruned to eliminate duplicates Z: 13 10.648 1.927 0.392 0.579 0.750 0.417 N 1.416 13 residues pruned to eliminate duplicates Z: 14 12.428 1.898 0.514 0.622 0.769 0.462 N 1.390 14 residues pruned to eliminate duplicates Z: 16 12.690 1.799 0.535 0.575 0.867 0.467 CB 1.273 16 residues pruned to eliminate duplicates Z: 14 11.536 1.820 0.437 0.622 0.769 0.385 N 1.418 14 residues pruned to eliminate duplicates Z: 14 12.483 1.804 0.642 0.690 0.846 0.385 N 1.161 14 residues pruned to eliminate duplicates Z: 20 15.748 2.050 0.390 0.498 0.895 0.632 CB 1.420 20 residues pruned to eliminate duplicates Z: 20 15.253 2.036 0.391 0.488 0.947 0.684 CB 1.320 20 residues pruned to eliminate duplicates Z: 14 11.727 2.066 0.352 0.471 0.846 0.615 CB 1.417 14 residues pruned to eliminate duplicates Z: 16 13.619 1.996 0.497 0.424 0.867 0.533 CB 1.470 16 residues pruned to eliminate duplicates Z: 21 9.632 1.922 0.222 0.335 0.800 0.500 CB 1.373 21 residues pruned to eliminate duplicates Z: 19 16.065 2.053 0.414 0.535 0.889 0.722 CB 1.417 19 residues pruned to eliminate duplicates Z: 18 12.078 2.025 0.339 0.414 0.882 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 20 12.844 1.991 0.487 0.441 0.947 0.632 CB 1.116 20 residues pruned to eliminate duplicates Z: 19 13.701 1.976 0.326 0.450 0.889 0.500 CB 1.459 19 residues pruned to eliminate duplicates Z: 23 12.304 1.932 0.353 0.409 0.818 0.591 CB 1.349 23 residues pruned to eliminate duplicates Z: 20 10.369 1.926 0.326 0.360 0.789 0.579 CB 1.373 20 residues pruned to eliminate duplicates Z: 10 3.774 1.783 0.053 0.284 0.778 0.444 CB 1.099 10 residues pruned to eliminate duplicates Z: 24 13.590 1.924 0.343 0.473 0.826 0.652 CB 1.364 23 residues pruned to eliminate duplicates Z: 6 2.482 1.733 0.390 0.151 0.600 0.200 CB 1.179 6 residues pruned to eliminate duplicates Z: 23 13.446 1.939 0.340 0.441 0.864 0.545 CB 1.357 23 residues pruned to eliminate duplicates Z: 23 12.908 1.937 0.215 0.511 0.864 0.500 CB 1.340 23 residues pruned to eliminate duplicates Z: 20 11.603 2.025 0.418 0.427 0.737 0.632 CB 1.357 20 residues pruned to eliminate duplicates Z: 10 7.916 1.629 0.509 0.486 1.000 0.556 N 1.088 10 residues pruned to eliminate duplicates Z: 7 3.961 1.420 0.142 0.484 1.000 0.667 CA 1.014 7 residues pruned to eliminate duplicates Z: 8 5.630 1.695 0.446 0.720 0.857 0.571 CB 0.830 Z: 7 3.930 1.703 0.408 0.648 0.833 0.500 CB 0.700 7 residues pruned to eliminate duplicates Z: 6 4.714 1.784 0.266 0.661 0.800 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 4.070 1.775 0.357 0.615 0.800 0.400 CB 0.847 6 residues pruned to eliminate duplicates Z: 6 5.520 1.800 -0.041 0.655 1.000 0.600 CB 1.237 6 residues pruned to eliminate duplicates Z: 8 11.895 1.653 0.618 0.894 1.000 0.857 N 1.206 8 residues pruned to eliminate duplicates Z: 7 8.362 1.749 0.389 0.753 0.833 0.667 CB 1.346 7 residues pruned to eliminate duplicates Z: 7 6.986 1.760 0.375 0.540 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 11 10.097 1.531 0.604 0.791 0.900 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 8 12.223 1.688 0.662 0.830 1.000 0.857 CB 1.238 8 residues pruned to eliminate duplicates Z: 8 10.481 1.733 0.586 0.842 1.000 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 6 10.513 1.670 0.652 0.852 1.000 1.000 N 1.260 6 residues pruned to eliminate duplicates Z: 6 3.569 1.845 0.084 0.192 0.800 0.400 CB 1.441 6 residues pruned to eliminate duplicates Z: 8 7.043 1.965 0.055 0.364 1.000 0.429 CB 1.485 9 residues pruned to eliminate duplicates Z: 19 26.358 1.958 0.704 0.826 1.000 0.778 CA 1.404 19 residues pruned to eliminate duplicates Z: 19 22.123 2.070 0.517 0.809 0.889 0.778 CB 1.427 20 residues pruned to eliminate duplicates Z: 17 31.284 2.028 0.810 0.924 1.000 0.938 CB 1.496 17 residues pruned to eliminate duplicates Z: 40 24.423 1.935 0.534 0.603 0.897 0.487 CB 1.331 38 residues pruned to eliminate duplicates Z: 12 32.034 2.191 0.986 0.876 1.000 0.727 CB 1.613 12 residues pruned to eliminate duplicates Z: 17 24.963 2.101 0.562 0.797 1.000 0.750 CB 1.466 17 residues pruned to eliminate duplicates Z: 25 18.537 1.979 0.676 0.600 0.875 0.667 CB 1.185 36 residues pruned to eliminate duplicates Z: 31 18.314 1.895 0.549 0.627 0.833 0.600 CB 1.213 31 residues pruned to eliminate duplicates Z: 27 20.782 1.960 0.591 0.597 0.962 0.577 CB 1.239 27 residues pruned to eliminate duplicates Z: 21 29.221 2.049 0.878 0.836 1.000 0.850 CB 1.271 20 residues pruned to eliminate duplicates Z: 16 30.086 2.004 1.194 0.884 0.933 0.667 CB 1.368 16 residues pruned to eliminate duplicates Z: 29 20.142 1.952 0.752 0.622 0.857 0.571 CB 1.158 29 residues pruned to eliminate duplicates Z: 23 25.820 1.986 0.840 0.826 0.909 0.682 CB 1.250 23 residues pruned to eliminate duplicates Z: 21 30.527 2.081 0.805 0.851 1.000 0.750 CB 1.346 21 residues pruned to eliminate duplicates Z: 24 26.454 2.008 0.853 0.738 0.913 0.783 CB 1.311 24 residues pruned to eliminate duplicates Z: 16 27.187 1.982 0.996 0.833 0.867 0.800 CB 1.535 16 residues pruned to eliminate duplicates Z: 11 4.141 1.551 0.970 0.291 0.700 0.200 CB 0.774 9 residues pruned to eliminate duplicates Z: 7 4.923 1.402 0.625 0.527 0.833 0.167 N 1.031 7 residues pruned to eliminate duplicates Z: 16 11.340 1.761 0.497 0.508 0.933 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 7 4.072 1.392 0.395 0.465 0.833 0.667 CB 1.064 Z: 9 14.470 1.897 0.713 0.865 1.000 0.875 N 1.153 9 residues pruned to eliminate duplicates Z: 11 14.934 1.877 0.569 0.797 1.000 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 7.495 1.932 0.531 0.600 0.889 0.667 CB 0.863 10 residues pruned to eliminate duplicates Z: 13 13.779 1.770 0.722 0.776 0.917 0.750 CB 1.115 13 residues pruned to eliminate duplicates Z: 12 17.385 1.912 0.733 0.846 1.000 0.727 CB 1.175 12 residues pruned to eliminate duplicates Z: 12 16.160 1.890 0.638 0.834 1.000 0.727 CB 1.180 12 residues pruned to eliminate duplicates Z: 13 13.333 1.809 0.614 0.831 0.917 0.667 CB 1.081 13 residues pruned to eliminate duplicates Z: 13 14.813 1.862 0.783 0.803 0.917 0.667 CB 1.079 13 residues pruned to eliminate duplicates Z: 13 12.699 1.838 0.559 0.812 0.917 0.750 CB 1.064 13 residues pruned to eliminate duplicates Z: 12 13.647 1.890 0.572 0.849 0.909 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 11 11.992 1.766 0.740 0.656 0.800 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 9 9.403 1.804 0.523 0.851 0.875 0.750 CB 1.024 9 residues pruned to eliminate duplicates Z: 8 14.272 1.895 0.943 0.697 0.857 0.571 CB 1.428 9 residues pruned to eliminate duplicates Z: 11 14.801 1.589 0.912 0.845 1.000 0.900 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 13.106 1.772 0.707 0.738 1.000 0.500 CB 1.237 8 residues pruned to eliminate duplicates Z: 11 11.929 1.578 0.931 0.774 0.900 0.600 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 11.098 1.739 0.818 0.715 0.727 0.455 CB 1.198 12 residues pruned to eliminate duplicates Z: 23 24.354 2.074 0.436 0.690 0.955 0.727 CB 1.535 16 residues pruned to eliminate duplicates Z: 15 24.872 2.124 0.387 0.886 0.857 0.786 CB 1.901 15 residues pruned to eliminate duplicates Z: 16 27.331 2.185 0.495 0.774 0.933 0.800 CB 1.817 16 residues pruned to eliminate duplicates Z: 17 27.408 1.985 0.477 0.863 1.000 0.688 CB 1.715 24 residues pruned to eliminate duplicates Z: 13 27.741 2.247 0.463 0.859 0.917 0.917 CB 1.955 13 residues pruned to eliminate duplicates Z: 25 22.972 2.000 0.567 0.635 0.875 0.708 CB 1.506 17 residues pruned to eliminate duplicates Z: 16 26.816 2.052 0.511 0.875 0.933 0.867 N 1.740 16 residues pruned to eliminate duplicates Z: 21 23.388 2.091 0.491 0.649 0.900 0.650 CB 1.622 21 residues pruned to eliminate duplicates Z: 15 27.369 2.105 0.485 0.861 0.929 0.857 CB 1.851 15 residues pruned to eliminate duplicates Z: 24 19.172 1.943 0.381 0.623 0.826 0.696 CB 1.606 24 residues pruned to eliminate duplicates Z: 16 24.943 2.174 0.497 0.771 0.867 0.867 CB 1.797 16 residues pruned to eliminate duplicates Z: 21 25.312 2.091 0.458 0.691 0.950 0.850 CB 1.641 21 residues pruned to eliminate duplicates Z: 15 26.150 2.211 0.518 0.825 0.929 0.857 CB 1.693 15 residues pruned to eliminate duplicates Z: 10 8.806 2.039 0.310 0.488 0.778 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 11 6.913 1.697 0.379 0.370 0.800 0.500 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 10.197 1.803 0.535 0.459 0.800 0.600 CB 1.519 11 residues pruned to eliminate duplicates Z: 9 11.377 1.862 0.647 0.502 0.875 0.500 CB 1.496 10 residues pruned to eliminate duplicates Z: 12 8.381 1.735 0.334 0.769 0.909 0.545 CB 0.947 12 residues pruned to eliminate duplicates Z: 11 13.452 1.928 0.446 0.780 1.000 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 10 13.596 1.802 0.732 0.767 1.000 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 14 16.775 1.860 0.650 0.860 1.000 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 14 14.445 1.809 0.566 0.857 0.923 0.692 CB 1.129 14 residues pruned to eliminate duplicates Z: 14 14.348 1.823 0.670 0.860 0.846 0.538 CB 1.136 14 residues pruned to eliminate duplicates Z: 11 18.524 1.916 0.858 0.876 1.000 0.700 CB 1.195 11 residues pruned to eliminate duplicates Z: 15 14.144 1.824 0.620 0.827 0.929 0.357 CB 1.038 15 residues pruned to eliminate duplicates Z: 15 11.590 1.732 0.550 0.852 0.857 0.643 CB 0.995 15 residues pruned to eliminate duplicates Z: 25 11.483 1.702 0.533 0.538 0.833 0.542 CB 1.038 15 residues pruned to eliminate duplicates Z: 10 6.814 1.575 0.988 0.753 0.889 0.444 CB 0.651 10 residues pruned to eliminate duplicates Z: 13 14.904 1.930 0.530 0.715 1.000 0.833 CB 1.199 14 residues pruned to eliminate duplicates Z: 13 14.268 1.972 0.400 0.857 1.000 0.750 CB 1.099 13 residues pruned to eliminate duplicates Z: 14 15.798 1.818 0.712 0.651 1.000 0.615 CB 1.222 14 residues pruned to eliminate duplicates Z: 14 15.731 1.939 0.495 0.753 1.000 0.846 CB 1.201 14 residues pruned to eliminate duplicates Z: 14 14.700 1.904 0.593 0.772 1.000 0.769 CB 1.057 14 residues pruned to eliminate duplicates Z: 13 14.093 1.878 0.602 0.707 1.000 0.833 CB 1.120 13 residues pruned to eliminate duplicates Z: 12 17.158 2.085 0.549 0.791 1.000 0.909 CB 1.241 12 residues pruned to eliminate duplicates Z: 13 12.554 1.895 0.332 0.711 1.000 0.833 CB 1.186 13 residues pruned to eliminate duplicates Z: 13 10.889 1.957 0.321 0.773 0.917 0.833 CB 1.042 13 residues pruned to eliminate duplicates Z: 14 17.673 1.904 0.655 0.844 1.000 0.615 CB 1.158 14 residues pruned to eliminate duplicates Z: 12 9.432 1.829 0.518 0.420 0.909 0.545 CB 1.225 22 residues pruned to eliminate duplicates Z: 9 11.434 1.899 0.477 0.512 1.000 0.500 N 1.425 9 residues pruned to eliminate duplicates Z: 8 15.447 2.003 0.989 0.527 0.857 0.857 N 1.664 8 residues pruned to eliminate duplicates Z: 10 11.690 1.827 0.572 0.600 1.000 0.778 N 1.233 10 residues pruned to eliminate duplicates Z: 15 12.874 1.802 0.496 0.553 0.857 0.643 N 1.414 15 residues pruned to eliminate duplicates Z: 8 12.675 1.944 0.452 0.791 0.857 0.857 N 1.533 8 residues pruned to eliminate duplicates Z: 13 15.747 1.889 0.566 0.634 0.917 0.667 CB 1.479 13 residues pruned to eliminate duplicates Z: 11 12.745 1.779 0.649 0.514 0.900 0.500 O 1.506 11 residues pruned to eliminate duplicates Z: 17 13.803 1.748 0.589 0.579 0.875 0.562 CB 1.315 17 residues pruned to eliminate duplicates Z: 13 9.375 1.744 0.533 0.532 0.750 0.417 N 1.308 13 residues pruned to eliminate duplicates Z: 10 8.411 1.756 0.850 0.357 0.778 0.333 CB 1.294 10 residues pruned to eliminate duplicates Z: 24 13.926 1.853 0.200 0.517 0.957 0.391 CB 1.343 24 residues pruned to eliminate duplicates Z: 25 11.897 1.809 0.195 0.458 0.875 0.417 CB 1.339 25 residues pruned to eliminate duplicates Z: 25 12.625 1.834 0.276 0.436 0.917 0.458 CB 1.283 25 residues pruned to eliminate duplicates Z: 15 11.730 1.706 0.576 0.569 0.786 0.500 CB 1.388 15 residues pruned to eliminate duplicates Z: 25 13.649 1.810 0.443 0.463 0.833 0.375 CB 1.328 25 residues pruned to eliminate duplicates Z: 20 13.916 1.802 0.500 0.484 0.895 0.526 CB 1.341 20 residues pruned to eliminate duplicates Z: 13 12.383 1.758 0.608 0.662 0.917 0.750 CB 1.187 13 residues pruned to eliminate duplicates Z: 23 15.850 1.864 0.385 0.524 0.955 0.500 CB 1.339 23 residues pruned to eliminate duplicates Z: 17 19.863 1.792 0.698 0.813 0.938 0.688 CB 1.325 23 residues pruned to eliminate duplicates Z: 17 16.726 1.731 0.736 0.774 0.938 0.500 CB 1.165 17 residues pruned to eliminate duplicates Z: 25 10.214 1.727 0.387 0.377 0.792 0.125 CB 1.254 13 residues pruned to eliminate duplicates Z: 18 15.629 1.677 0.516 0.785 0.941 0.706 CB 1.233 18 residues pruned to eliminate duplicates Z: 18 16.239 1.785 0.567 0.527 0.941 0.294 CB 1.457 22 residues pruned to eliminate duplicates Z: 17 17.176 1.757 0.507 0.761 1.000 0.562 CB 1.286 17 residues pruned to eliminate duplicates Z: 17 7.148 1.802 0.285 0.288 0.812 0.188 CB 1.204 17 residues pruned to eliminate duplicates Z: 18 7.834 1.744 0.333 0.346 0.706 0.176 CB 1.370 14 residues pruned to eliminate duplicates Z: 7 8.046 1.850 0.504 0.480 1.000 0.667 O 1.205 7 residues pruned to eliminate duplicates Z: 17 7.340 1.770 0.164 0.277 0.812 0.125 CB 1.411 17 residues pruned to eliminate duplicates Z: 20 10.492 1.881 0.312 0.475 0.789 0.105 CB 1.268 20 residues pruned to eliminate duplicates Z: 23 10.180 1.792 0.319 0.387 0.818 0.318 CB 1.265 23 residues pruned to eliminate duplicates Z: 21 9.948 1.788 0.375 0.376 0.750 0.300 CB 1.378 25 residues pruned to eliminate duplicates Z: 6 2.759 1.485 0.480 0.405 0.600 0.400 N 1.035 Z: 6 3.960 1.648 0.220 0.350 1.000 0.800 CA 1.036 4 residues pruned to eliminate duplicates Z: 6 9.041 1.919 0.453 0.469 1.000 0.600 N 1.496 6 residues pruned to eliminate duplicates Z: 10 11.861 1.926 0.566 0.495 1.000 0.667 CB 1.317 9 residues pruned to eliminate duplicates Z: 7 3.248 1.548 0.281 0.459 0.667 0.000 CA 1.046 7 residues pruned to eliminate duplicates Z: 17 14.879 1.902 0.428 0.370 1.000 0.562 CB 1.574 23 residues pruned to eliminate duplicates Z: 7 6.156 1.536 0.487 0.465 1.000 0.333 CB 1.140 7 residues pruned to eliminate duplicates Z: 20 12.243 1.844 0.404 0.417 0.842 0.421 CB 1.405 20 residues pruned to eliminate duplicates Z: 7 5.434 1.741 0.365 0.369 1.000 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 21 11.343 1.696 0.579 0.304 0.900 0.350 CB 1.308 21 residues pruned to eliminate duplicates Z: 17 9.528 1.857 0.280 0.318 0.812 0.375 CB 1.508 17 residues pruned to eliminate duplicates Z: 11 5.159 1.678 0.407 0.336 0.700 0.400 CB 1.181 11 residues pruned to eliminate duplicates Z: 11 4.841 1.703 0.328 0.256 0.700 0.200 CB 1.279 11 residues pruned to eliminate duplicates Z: 17 10.162 1.777 0.470 0.361 0.938 0.438 CB 1.205 26 residues pruned to eliminate duplicates Z: 11 4.186 1.581 0.762 0.126 0.700 0.300 CB 1.084 11 residues pruned to eliminate duplicates Z: 18 9.964 1.721 0.783 0.254 0.765 0.353 CB 1.366 18 residues pruned to eliminate duplicates Z: 14 4.670 1.719 0.547 0.165 0.692 0.154 CB 1.057 14 residues pruned to eliminate duplicates Z: 14 8.452 1.800 0.795 0.214 0.692 0.308 N 1.468 14 residues pruned to eliminate duplicates Z: 18 13.325 1.752 0.768 0.353 0.824 0.529 CB 1.486 18 residues pruned to eliminate duplicates Z: 9 7.614 1.819 0.680 0.389 0.750 0.250 CB 1.322 9 residues pruned to eliminate duplicates Z: 15 8.062 1.720 0.538 0.444 0.714 0.429 CB 1.208 28 residues pruned to eliminate duplicates Z: 11 12.970 1.835 0.525 0.541 0.900 0.700 CB 1.564 11 residues pruned to eliminate duplicates Z: 15 9.591 1.770 0.616 0.451 0.714 0.429 CB 1.320 15 residues pruned to eliminate duplicates Z: 21 7.923 1.715 0.743 0.301 0.700 0.300 CB 1.057 21 residues pruned to eliminate duplicates Z: 11 12.880 1.875 0.540 0.550 0.900 0.400 CB 1.492 11 residues pruned to eliminate duplicates Z: 21 12.087 1.629 0.572 0.418 0.850 0.350 CB 1.353 21 residues pruned to eliminate duplicates Z: 25 11.610 1.803 0.623 0.356 0.833 0.208 CB 1.135 25 residues pruned to eliminate duplicates Z: 28 14.575 1.840 0.287 0.503 0.815 0.519 CB 1.449 28 residues pruned to eliminate duplicates Z: 39 18.986 1.845 0.494 0.470 0.789 0.632 CB 1.459 39 residues pruned to eliminate duplicates Z: 24 16.769 1.863 0.427 0.570 0.913 0.565 CB 1.347 24 residues pruned to eliminate duplicates Z: 21 17.649 1.984 0.513 0.671 0.800 0.700 CB 1.403 21 residues pruned to eliminate duplicates Z: 32 17.225 1.830 0.572 0.456 0.839 0.516 CB 1.341 32 residues pruned to eliminate duplicates Z: 12 15.368 1.983 0.410 0.755 0.909 0.727 N 1.453 12 residues pruned to eliminate duplicates Z: 35 14.884 1.799 0.498 0.394 0.824 0.324 CB 1.286 35 residues pruned to eliminate duplicates Z: 21 16.438 1.934 0.608 0.571 0.800 0.550 CB 1.379 21 residues pruned to eliminate duplicates Z: 24 19.540 1.885 0.492 0.628 0.913 0.435 CB 1.407 24 residues pruned to eliminate duplicates Z: 11 17.461 2.004 0.433 0.808 1.000 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 29 20.461 1.853 0.553 0.547 0.929 0.500 CB 1.382 29 residues pruned to eliminate duplicates Z: 23 22.784 1.929 0.656 0.662 0.909 0.500 CB 1.439 23 residues pruned to eliminate duplicates Z: 6 7.570 1.916 0.348 0.571 1.000 0.200 CB 1.224 6 residues pruned to eliminate duplicates Z: 19 12.732 1.908 0.371 0.592 0.833 0.444 CB 1.261 19 residues pruned to eliminate duplicates Z: 18 15.150 1.964 0.411 0.668 0.882 0.471 CB 1.286 16 residues pruned to eliminate duplicates Z: 17 11.934 1.940 0.229 0.697 0.812 0.625 CB 1.287 17 residues pruned to eliminate duplicates Z: 21 11.966 1.909 0.454 0.525 0.800 0.600 CB 1.176 21 residues pruned to eliminate duplicates Z: 17 15.376 2.009 0.387 0.661 0.938 0.688 CB 1.267 19 residues pruned to eliminate duplicates Z: 15 13.949 1.861 0.552 0.704 0.929 0.714 CB 1.155 12 residues pruned to eliminate duplicates Z: 13 13.389 2.102 0.364 0.689 0.833 0.667 CB 1.361 16 residues pruned to eliminate duplicates Z: 16 14.900 2.012 0.355 0.741 0.800 0.667 CB 1.422 15 residues pruned to eliminate duplicates Z: 16 12.558 1.915 0.312 0.650 0.800 0.667 CB 1.403 16 residues pruned to eliminate duplicates Z: 17 14.778 2.073 0.416 0.601 0.812 0.562 CB 1.407 17 residues pruned to eliminate duplicates Z: 15 18.407 2.114 0.533 0.651 0.857 0.643 CB 1.539 16 residues pruned to eliminate duplicates Z: 17 14.781 1.952 0.351 0.700 0.812 0.688 CB 1.437 17 residues pruned to eliminate duplicates Z: 21 12.400 2.056 0.274 0.469 0.750 0.550 CB 1.457 15 residues pruned to eliminate duplicates Z: 13 12.676 2.044 0.272 0.699 0.833 0.833 CB 1.408 13 residues pruned to eliminate duplicates Z: 25 10.824 1.953 0.298 0.390 0.750 0.417 CB 1.306 25 residues pruned to eliminate duplicates Z: 29 12.413 1.880 0.414 0.424 0.750 0.357 CB 1.273 29 residues pruned to eliminate duplicates Z: 8 3.033 1.764 0.431 0.162 0.571 0.286 CB 1.200 6 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 14 B: 12 C: 11 D: 7 E: 10 F: 6 G: 13 H: 24 I: 8 J: 43 K: 11 L: 9 M: 23 N: 15 O: 12 P: 25 Q: 44 R: 22 CC for partial structure against native data = 22.23 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.504, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.680, Connect. = 0.774 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.777 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.682, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2572 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.436 2.062 0.033 0.900 1.000 0.800 CB 1.107 B: 14 24.936 2.196 0.270 0.867 1.000 0.846 CB 1.815 C: 15 28.407 2.071 0.533 0.911 1.000 0.929 CB 1.696 D: 16 28.714 2.054 0.561 0.901 0.933 0.800 CB 1.768 15 residues pruned to eliminate duplicates E: 15 11.191 1.977 0.359 0.723 0.786 0.643 CB 1.159 F: 12 23.171 2.077 0.496 0.888 1.000 0.909 CB 1.620 12 residues pruned to eliminate duplicates G: 14 24.466 2.079 0.761 0.900 0.923 0.769 CB 1.435 14 residues pruned to eliminate duplicates H: 15 26.098 2.118 0.596 0.880 0.929 0.786 CB 1.610 15 residues pruned to eliminate duplicates I: 16 14.086 1.993 0.537 0.651 0.800 0.600 CB 1.289 14 residues pruned to eliminate duplicates J: 13 12.248 1.941 0.228 0.851 1.000 1.000 CB 1.098 10 residues pruned to eliminate duplicates K: 11 14.889 1.945 0.476 0.815 0.900 0.700 CB 1.385 L: 14 22.658 2.090 0.461 0.850 0.923 0.769 CB 1.653 14 residues pruned to eliminate duplicates M: 15 23.210 2.098 0.437 0.863 0.929 0.857 CB 1.625 15 residues pruned to eliminate duplicates N: 16 14.287 1.946 0.465 0.664 0.867 0.733 CB 1.282 17 residues pruned to eliminate duplicates O: 15 26.729 2.050 0.744 0.883 1.000 0.929 CB 1.445 15 residues pruned to eliminate duplicates P: 18 28.542 1.981 0.809 0.873 0.941 0.765 CB 1.496 16 residues pruned to eliminate duplicates Q: 18 30.173 1.977 0.806 0.828 1.000 0.647 CB 1.543 17 residues pruned to eliminate duplicates R: 9 5.006 1.777 0.423 0.285 0.625 0.375 CA 1.425 S: 26 16.037 1.924 0.402 0.492 0.880 0.720 CB 1.362 T: 13 29.720 2.188 0.630 0.915 1.000 0.917 CB 1.700 13 residues pruned to eliminate duplicates U: 16 12.782 1.998 0.351 0.720 0.800 0.467 CB 1.253 16 residues pruned to eliminate duplicates V: 12 30.919 2.104 0.951 0.911 1.000 0.727 CB 1.610 12 residues pruned to eliminate duplicates W: 14 12.712 1.908 0.333 0.847 1.000 0.923 CB 1.030 14 residues pruned to eliminate duplicates X: 12 18.686 2.047 0.587 0.874 1.000 1.000 CB 1.263 14 residues pruned to eliminate duplicates Y: 13 13.806 1.818 0.411 0.791 1.000 0.833 CB 1.204 13 residues pruned to eliminate duplicates Z: 6 3.561 1.801 0.580 0.394 0.600 0.600 CB 1.044 Z: 12 13.979 2.047 0.262 0.873 1.000 0.909 CB 1.189 12 residues pruned to eliminate duplicates Z: 14 27.726 2.084 0.622 0.867 1.000 0.769 CB 1.664 14 residues pruned to eliminate duplicates Z: 16 17.124 2.019 0.528 0.640 0.867 0.600 CB 1.451 16 residues pruned to eliminate duplicates Z: 6 11.985 1.951 0.281 0.838 1.000 0.600 CB 1.603 Z: 14 16.482 1.932 0.678 0.654 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 6 10.873 1.813 0.670 0.834 1.000 0.600 N 1.204 Z: 9 7.859 1.824 0.504 0.631 0.875 0.750 CB 1.023 Z: 11 14.740 1.871 0.511 0.806 0.900 0.700 N 1.403 Z: 13 10.667 1.839 0.410 0.646 0.750 0.583 CB 1.382 14 residues pruned to eliminate duplicates Z: 7 4.257 1.648 0.279 0.413 0.667 0.667 C 1.354 Z: 11 15.778 1.940 0.469 0.863 0.900 0.800 N 1.427 6 residues pruned to eliminate duplicates Z: 17 10.173 1.768 0.587 0.343 0.688 0.375 CB 1.563 26 residues pruned to eliminate duplicates Z: 12 18.042 1.841 0.387 0.887 1.000 0.909 N 1.535 11 residues pruned to eliminate duplicates Z: 21 18.941 2.016 0.545 0.587 0.900 0.850 CB 1.389 22 residues pruned to eliminate duplicates Z: 15 29.031 2.049 0.952 0.913 0.929 0.929 CB 1.479 15 residues pruned to eliminate duplicates Z: 12 8.313 1.905 0.271 0.519 1.000 0.727 CB 1.016 12 residues pruned to eliminate duplicates Z: 12 18.774 2.062 0.458 0.837 1.000 0.727 CB 1.408 12 residues pruned to eliminate duplicates Z: 9 4.546 1.899 0.212 0.354 0.625 0.250 CB 1.308 Z: 11 13.210 1.766 0.429 0.819 1.000 0.700 CB 1.254 Z: 9 3.853 1.762 0.275 0.447 0.750 0.625 CB 0.854 Z: 10 8.926 1.720 0.850 0.832 0.889 0.778 CB 0.789 Z: 7 7.324 1.897 0.466 0.449 1.000 0.667 CB 1.133 6 residues pruned to eliminate duplicates Z: 12 14.225 1.848 0.378 0.832 1.000 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 9 7.290 1.723 0.272 0.588 1.000 0.500 CB 1.081 Z: 6 4.066 1.509 0.574 0.499 0.800 0.600 N 0.958 Z: 12 15.573 1.819 0.523 0.823 1.000 0.727 CB 1.282 12 residues pruned to eliminate duplicates Z: 6 4.696 1.839 0.401 0.448 0.600 0.600 CA 1.433 6 residues pruned to eliminate duplicates Z: 7 4.416 1.686 0.277 0.578 0.833 0.833 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 3.796 1.878 0.187 0.410 0.600 0.400 CB 1.395 6 residues pruned to eliminate duplicates Z: 14 12.714 2.044 0.697 0.712 0.769 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 16 25.328 2.007 0.485 0.915 1.000 0.933 CB 1.550 16 residues pruned to eliminate duplicates Z: 14 4.957 1.689 0.489 0.215 0.692 0.385 CB 1.104 Z: 13 14.370 1.838 0.419 0.712 0.917 0.667 CB 1.432 12 residues pruned to eliminate duplicates Z: 6 3.722 1.665 0.321 0.544 0.800 0.600 CA 0.906 6 residues pruned to eliminate duplicates Z: 6 3.195 1.621 -0.068 0.519 1.000 0.600 CA 0.929 Z: 8 6.311 1.873 0.324 0.544 0.857 0.429 CB 1.075 Z: 17 11.067 1.915 0.566 0.662 0.688 0.438 CB 1.155 17 residues pruned to eliminate duplicates Z: 7 4.876 1.732 0.422 0.391 0.833 0.833 CB 1.089 Z: 14 24.757 2.244 0.221 0.928 1.000 1.000 CB 1.755 14 residues pruned to eliminate duplicates Z: 15 29.643 2.099 0.777 0.909 1.000 0.857 CB 1.508 15 residues pruned to eliminate duplicates Z: 7 5.001 1.552 0.511 0.569 0.833 0.833 CB 0.977 6 residues pruned to eliminate duplicates Z: 16 15.386 1.919 0.655 0.624 0.867 0.467 CB 1.284 16 residues pruned to eliminate duplicates Z: 9 4.652 1.646 -0.050 0.733 0.875 0.500 CB 0.974 Z: 7 7.081 2.038 0.100 0.509 1.000 0.333 CB 1.278 9 residues pruned to eliminate duplicates Z: 16 14.157 1.930 0.586 0.557 0.933 0.733 CB 1.211 16 residues pruned to eliminate duplicates Z: 7 2.118 1.658 0.053 0.857 1.000 1.000 CB 0.365 Z: 6 6.817 1.347 0.795 0.820 1.000 1.000 C 0.956 Z: 8 9.263 1.720 0.585 0.761 0.714 0.714 CB 1.426 6 residues pruned to eliminate duplicates Z: 10 7.099 1.696 0.641 0.773 0.889 0.778 CB 0.751 7 residues pruned to eliminate duplicates Z: 12 17.016 1.992 0.498 0.786 0.909 0.545 CB 1.470 12 residues pruned to eliminate duplicates Z: 7 4.856 1.804 0.194 0.546 0.667 0.500 CB 1.321 7 1.941 1.735 0.148 0.525 0.833 0.500 CB 0.466 ? Z: 14 11.713 1.836 0.405 0.475 0.923 0.692 CB 1.400 14 residues pruned to eliminate duplicates Z: 6 10.254 1.656 0.910 0.759 1.000 0.800 N 1.152 Z: 6 5.134 1.784 0.510 0.590 0.800 0.600 CB 0.977 5 residues pruned to eliminate duplicates Z: 11 13.035 1.659 0.721 0.760 0.900 0.600 N 1.273 Z: 12 9.239 1.905 0.305 0.507 0.818 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 11 6.837 1.858 0.010 0.883 1.000 0.800 CB 0.833 Z: 15 12.051 1.850 0.120 0.653 0.929 0.643 N 1.452 15 residues pruned to eliminate duplicates Z: 12 3.569 1.498 0.529 0.180 0.818 0.364 CB 0.845 Z: 9 3.709 1.760 0.659 0.361 0.750 0.500 CB 0.696 Z: 10 14.692 1.822 0.785 0.530 1.000 0.444 N 1.462 10 residues pruned to eliminate duplicates Z: 11 10.123 1.738 0.280 0.875 1.000 1.000 CB 1.046 Z: 11 7.946 1.540 0.790 0.829 1.000 0.800 CB 0.686 12 residues pruned to eliminate duplicates Z: 12 13.937 1.855 0.437 0.804 0.909 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 14 11.473 2.043 0.441 0.693 0.692 0.385 CB 1.309 14 residues pruned to eliminate duplicates Z: 13 6.108 1.754 0.237 0.360 0.833 0.417 CB 1.133 7 residues pruned to eliminate duplicates Z: 16 13.083 1.703 0.535 0.833 0.867 0.533 CB 1.119 12 residues pruned to eliminate duplicates Z: 11 4.953 1.710 0.377 0.389 0.800 0.400 CB 0.935 Z: 16 14.594 1.588 0.565 0.845 0.933 0.667 CB 1.208 14 residues pruned to eliminate duplicates Z: 13 12.781 1.757 0.149 0.841 1.000 0.833 CB 1.362 13 residues pruned to eliminate duplicates Z: 23 15.819 1.965 0.281 0.519 0.955 0.636 CB 1.378 23 residues pruned to eliminate duplicates Z: 23 13.469 1.908 0.349 0.488 0.818 0.727 CB 1.381 23 residues pruned to eliminate duplicates Z: 12 16.144 1.918 0.429 0.826 1.000 0.818 CB 1.339 12 residues pruned to eliminate duplicates Z: 12 10.651 1.586 0.957 0.823 0.909 0.545 CB 0.860 10 residues pruned to eliminate duplicates Z: 14 15.084 1.766 0.226 0.906 1.000 0.769 CA 1.375 12 residues pruned to eliminate duplicates Z: 7 2.618 1.754 0.614 0.725 0.833 0.500 CB 0.370 Z: 12 14.305 1.836 0.501 0.782 0.909 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 6 3.415 1.735 0.076 0.639 0.800 0.400 CB 0.898 Z: 13 17.425 1.831 0.458 0.855 1.000 0.833 N 1.390 12 residues pruned to eliminate duplicates Z: 6 2.607 1.388 0.947 0.320 0.600 0.400 CB 0.877 Z: 17 13.467 1.997 0.350 0.485 1.000 0.625 CB 1.267 17 residues pruned to eliminate duplicates Z: 7 3.867 1.803 0.181 0.405 0.667 0.333 N 1.229 Z: 15 25.802 2.073 0.445 0.914 0.929 0.929 CB 1.753 15 residues pruned to eliminate duplicates Z: 14 14.070 1.623 0.615 0.779 0.923 0.692 N 1.261 11 residues pruned to eliminate duplicates Z: 9 10.521 1.737 0.723 0.743 0.875 0.625 CB 1.143 10 residues pruned to eliminate duplicates Z: 6 8.700 1.739 0.629 0.725 1.000 0.800 N 1.122 Z: 9 7.699 1.796 0.409 0.349 0.875 0.625 N 1.448 14 residues pruned to eliminate duplicates Z: 9 8.002 1.659 0.273 0.794 0.875 0.250 CB 1.183 6 residues pruned to eliminate duplicates Z: 9 3.580 1.663 0.271 0.281 0.750 0.500 CB 1.022 Z: 9 2.628 1.449 0.181 0.318 0.875 0.750 CB 0.758 Z: 10 10.318 1.848 0.361 0.649 0.889 0.778 CB 1.338 11 residues pruned to eliminate duplicates Z: 8 14.620 1.976 0.454 0.826 1.000 1.000 CB 1.451 8 residues pruned to eliminate duplicates Z: 16 12.318 1.939 0.385 0.485 1.000 0.667 CB 1.203 19 residues pruned to eliminate duplicates Z: 7 5.201 1.497 0.538 0.612 0.833 0.667 CA 0.995 Z: 8 6.404 1.880 0.345 0.559 0.857 0.714 CB 1.054 8 residues pruned to eliminate duplicates Z: 11 13.318 1.664 0.738 0.838 1.000 1.000 CB 1.088 11 residues pruned to eliminate duplicates Z: 8 5.754 1.630 0.534 0.386 0.857 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 13 27.032 2.221 0.585 0.910 0.917 0.833 CB 1.715 13 residues pruned to eliminate duplicates Z: 8 3.590 1.562 0.263 0.712 0.714 0.571 O 0.794 Z: 11 19.752 1.980 0.672 0.859 1.000 0.800 N 1.388 12 residues pruned to eliminate duplicates Z: 7 6.850 1.562 0.271 0.888 1.000 0.833 CA 1.015 Z: 9 8.014 1.817 0.480 0.512 0.875 0.625 CB 1.189 9 residues pruned to eliminate duplicates Z: 8 2.503 1.616 0.538 0.130 0.714 0.429 CB 0.846 Z: 9 5.374 1.573 0.508 0.535 1.000 0.375 N 0.774 Z: 10 2.638 1.676 0.188 0.421 0.667 0.333 CB 0.719 Z: 6 5.057 1.684 0.651 0.518 0.800 0.200 CB 0.999 Z: 24 15.666 2.002 0.337 0.500 0.870 0.652 CB 1.404 21 residues pruned to eliminate duplicates Z: 7 2.652 1.459 0.147 0.445 1.000 1.000 CB 0.685 Z: 11 11.288 1.808 0.356 0.724 0.800 0.500 N 1.488 11 residues pruned to eliminate duplicates Z: 11 4.606 1.779 0.219 0.774 0.800 0.500 CB 0.659 11 residues pruned to eliminate duplicates 6 1.757 1.392 0.407 0.434 0.600 0.400 CB 0.716 ? Z: 17 8.261 1.907 0.586 0.325 0.750 0.312 CB 1.103 17 residues pruned to eliminate duplicates Z: 11 5.841 1.772 0.475 0.309 0.800 0.200 CB 1.092 10 residues pruned to eliminate duplicates Z: 10 5.467 1.700 0.593 0.807 0.889 0.667 CB 0.579 Z: 9 7.406 1.837 0.170 0.552 1.000 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 8 6.051 1.515 0.452 0.461 0.857 0.571 O 1.262 Z: 6 9.546 1.607 0.710 0.868 1.000 0.800 CA 1.136 7 residues pruned to eliminate duplicates Z: 16 14.969 1.490 0.779 0.871 1.000 0.800 CB 1.063 13 residues pruned to eliminate duplicates Z: 8 3.467 1.847 0.736 0.354 0.857 0.429 CB 0.559 Z: 11 8.180 1.637 0.529 0.554 0.900 0.600 CB 1.090 11 residues pruned to eliminate duplicates Z: 13 8.864 1.700 0.172 0.464 1.000 0.417 CB 1.332 7 residues pruned to eliminate duplicates Z: 8 3.300 1.568 0.481 0.767 0.857 0.571 CB 0.494 7 residues pruned to eliminate duplicates Z: 8 4.531 1.458 0.268 0.892 1.000 0.857 CB 0.666 8 residues pruned to eliminate duplicates Z: 9 6.978 1.823 0.283 0.502 0.875 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 9 8.966 1.686 0.431 0.811 0.875 0.875 N 1.146 Z: 14 16.404 1.890 0.525 0.652 1.000 0.769 CB 1.371 14 residues pruned to eliminate duplicates Z: 12 11.954 1.773 0.711 0.843 0.909 0.545 CB 0.973 12 residues pruned to eliminate duplicates Z: 21 12.606 1.831 0.417 0.521 0.850 0.650 CB 1.252 21 residues pruned to eliminate duplicates Z: 9 2.372 1.561 0.400 0.296 0.500 0.375 CB 0.964 Z: 7 5.858 1.798 0.663 0.617 0.833 0.500 CB 0.860 6 residues pruned to eliminate duplicates Z: 6 3.264 1.583 0.260 0.229 0.800 0.200 N 1.255 Z: 9 5.334 1.613 0.259 0.613 0.750 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 4.037 1.379 0.528 0.817 0.857 0.714 CB 0.641 Z: 13 13.260 1.923 0.405 0.652 0.833 0.667 CB 1.475 13 residues pruned to eliminate duplicates Z: 14 7.127 1.738 0.742 0.412 0.692 0.462 CB 1.034 14 residues pruned to eliminate duplicates Z: 6 2.490 1.657 0.063 0.464 0.800 0.400 CB 0.820 Z: 13 10.296 1.778 0.687 0.489 0.833 0.417 CB 1.202 13 residues pruned to eliminate duplicates Z: 8 3.375 1.502 0.314 0.269 0.714 0.286 N 1.177 Z: 6 3.779 1.558 0.204 0.385 1.000 0.800 CB 1.018 Z: 9 2.330 1.381 0.910 0.120 0.625 0.250 CB 0.806 Z: 7 5.858 1.873 0.006 0.819 0.833 0.333 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 5.995 1.681 0.244 0.600 1.000 0.600 N 1.166 Z: 9 3.098 1.571 0.360 0.322 0.625 0.375 N 0.998 7 residues pruned to eliminate duplicates Z: 11 2.170 1.503 0.355 0.182 0.500 0.300 CB 0.988 10 residues pruned to eliminate duplicates Z: 22 11.134 1.756 0.371 0.510 0.762 0.476 CB 1.312 22 residues pruned to eliminate duplicates Z: 7 3.914 1.655 0.082 0.383 0.833 0.500 CB 1.212 5 residues pruned to eliminate duplicates Z: 6 2.599 1.435 0.834 0.100 0.600 0.200 CB 1.227 Z: 14 12.058 1.933 0.331 0.773 0.846 0.769 CB 1.207 14 residues pruned to eliminate duplicates Z: 11 12.155 1.811 0.382 0.892 1.000 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 15 8.430 1.740 0.382 0.455 0.857 0.643 CB 1.144 11 residues pruned to eliminate duplicates Z: 13 16.504 1.854 0.426 0.850 1.000 0.667 CB 1.335 14 residues pruned to eliminate duplicates Z: 6 2.426 1.544 0.492 0.212 0.800 0.400 CB 0.827 Z: 7 7.188 1.831 0.164 0.626 1.000 1.000 CB 1.223 Z: 21 15.164 1.867 0.452 0.572 0.800 0.450 CB 1.458 11 residues pruned to eliminate duplicates Z: 6 3.125 1.286 0.381 0.462 0.800 0.400 N 1.023 Z: 17 27.642 2.041 0.606 0.908 1.000 0.938 CB 1.497 17 residues pruned to eliminate duplicates Z: 10 2.745 1.567 -0.026 0.531 0.778 0.333 CB 0.748 Z: 22 14.254 1.820 0.391 0.599 0.857 0.476 CB 1.304 20 residues pruned to eliminate duplicates Z: 7 9.593 1.886 0.312 0.585 1.000 0.500 CB 1.459 8 residues pruned to eliminate duplicates Z: 6 3.458 1.389 0.581 0.408 1.000 0.400 CB 0.775 Z: 11 13.307 1.828 0.453 0.811 0.900 0.800 CB 1.343 11 residues pruned to eliminate duplicates Z: 6 2.916 1.450 0.253 0.501 1.000 0.600 CB 0.717 Z: 8 2.769 1.183 0.923 0.359 0.714 0.429 N 0.749 Z: 8 4.810 1.555 0.170 0.634 1.000 0.714 CB 0.882 8 residues pruned to eliminate duplicates Z: 16 12.370 1.933 0.337 0.540 0.867 0.533 CB 1.370 16 residues pruned to eliminate duplicates Z: 7 3.904 1.673 0.396 0.487 0.833 0.333 CB 0.830 7 residues pruned to eliminate duplicates Z: 7 4.745 1.666 0.753 0.405 0.833 0.500 CB 0.880 6 1.961 1.886 0.442 0.444 1.000 0.600 CB 0.341 ? Z: 8 2.167 1.389 0.701 0.229 0.429 0.286 O 1.109 Z: 8 4.957 1.602 0.623 0.603 1.000 0.429 CB 0.653 Z: 10 5.521 1.784 0.106 0.810 0.889 0.778 CB 0.800 10 residues pruned to eliminate duplicates Z: 7 3.180 1.185 0.391 0.737 0.833 0.833 N 0.764 Z: 6 3.150 1.423 0.323 0.557 0.600 0.400 CB 1.180 Z: 7 5.122 1.644 0.879 0.371 0.833 0.333 CB 0.932 Z: 7 2.255 1.402 0.449 0.424 0.833 0.500 CB 0.588 Z: 6 15.424 2.023 0.528 0.794 1.000 0.800 CA 1.724 6 residues pruned to eliminate duplicates Z: 6 3.177 1.662 0.501 0.649 1.000 0.600 CB 0.496 5 residues pruned to eliminate duplicates Z: 6 2.578 1.515 0.624 0.446 0.400 0.400 O 1.239 6 residues pruned to eliminate duplicates Z: 9 7.429 1.871 0.158 0.327 1.000 0.500 N 1.467 9 residues pruned to eliminate duplicates Z: 6 7.126 1.805 0.372 0.421 1.000 0.400 N 1.397 6 residues pruned to eliminate duplicates Z: 11 3.516 1.578 0.382 0.398 0.600 0.300 CB 0.946 11 residues pruned to eliminate duplicates Z: 11 3.079 1.606 0.414 0.050 0.700 0.400 CB 1.114 Z: 20 13.584 1.920 0.352 0.572 0.842 0.737 CB 1.330 20 residues pruned to eliminate duplicates Z: 16 24.101 1.964 0.718 0.832 0.933 0.867 CB 1.484 16 residues pruned to eliminate duplicates Z: 6 2.550 1.190 0.658 0.595 0.800 0.400 CB 0.660 Z: 9 3.671 1.581 0.008 0.481 1.000 0.750 CB 0.830 Z: 11 5.040 1.754 0.287 0.764 1.000 0.700 CB 0.558 11 residues pruned to eliminate duplicates Z: 8 2.923 1.408 0.718 0.250 0.714 0.429 C 0.852 Z: 25 11.466 1.672 0.442 0.578 0.875 0.458 CB 1.029 23 residues pruned to eliminate duplicates Z: 6 4.319 1.115 0.883 0.723 1.000 0.600 N 0.752 Z: 11 8.465 1.733 0.651 0.858 0.900 0.800 CB 0.765 11 residues pruned to eliminate duplicates Z: 8 3.240 1.735 -0.153 0.511 0.857 0.143 CB 0.963 Z: 12 15.453 1.871 0.407 0.809 0.909 0.636 CB 1.488 12 residues pruned to eliminate duplicates Z: 7 4.138 1.763 0.587 0.223 0.667 0.167 CB 1.254 7 residues pruned to eliminate duplicates Z: 10 4.955 1.627 0.609 0.197 0.778 0.444 N 1.164 11 residues pruned to eliminate duplicates Z: 11 10.145 1.636 0.487 0.870 1.000 0.700 CB 0.962 10 residues pruned to eliminate duplicates Z: 13 6.789 1.558 0.502 0.463 0.833 0.667 CB 1.044 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 12.853 1.979 0.511 0.629 0.875 0.750 N 1.539 9 residues pruned to eliminate duplicates Z: 8 9.576 1.853 0.358 0.731 0.857 0.714 N 1.364 8 residues pruned to eliminate duplicates Z: 13 12.194 1.854 0.644 0.562 0.833 0.417 N 1.304 13 residues pruned to eliminate duplicates Z: 14 12.032 1.826 0.725 0.457 0.923 0.231 N 1.199 14 residues pruned to eliminate duplicates Z: 11 11.954 1.893 0.587 0.650 0.800 0.400 N 1.368 11 residues pruned to eliminate duplicates Z: 13 13.120 1.872 0.615 0.624 0.833 0.500 CB 1.337 13 residues pruned to eliminate duplicates Z: 14 19.713 1.859 0.566 0.901 1.000 0.769 CB 1.340 13 residues pruned to eliminate duplicates Z: 13 18.585 1.954 0.547 0.869 1.000 0.750 CB 1.297 13 residues pruned to eliminate duplicates Z: 16 12.081 1.679 0.544 0.556 0.933 0.333 CA 1.221 16 residues pruned to eliminate duplicates Z: 10 12.365 1.716 0.657 0.647 0.889 0.667 N 1.422 10 residues pruned to eliminate duplicates Z: 7 4.649 1.734 0.513 0.349 0.833 0.333 CA 1.023 7 residues pruned to eliminate duplicates Z: 7 2.488 1.473 0.181 0.302 0.833 0.167 CB 0.874 6 residues pruned to eliminate duplicates Z: 7 3.657 1.507 0.231 0.514 0.833 0.333 CA 0.952 5 residues pruned to eliminate duplicates Z: 10 8.301 1.548 0.358 0.791 1.000 1.000 CB 1.019 10 residues pruned to eliminate duplicates Z: 7 2.778 1.604 -0.175 0.426 0.833 0.333 CB 1.112 7 residues pruned to eliminate duplicates Z: 11 7.024 1.456 0.328 0.649 1.000 0.800 N 1.000 11 residues pruned to eliminate duplicates Z: 10 7.917 1.547 0.443 0.804 1.000 0.667 N 0.907 10 residues pruned to eliminate duplicates Z: 10 6.989 1.550 0.493 0.701 0.889 0.444 N 0.943 10 residues pruned to eliminate duplicates Z: 9 7.150 1.532 0.605 0.633 1.000 0.500 N 0.907 7 residues pruned to eliminate duplicates Z: 7 4.998 1.452 0.431 0.651 1.000 0.500 N 0.853 7 residues pruned to eliminate duplicates Z: 6 7.148 2.030 0.150 0.526 1.000 0.400 CB 1.334 6 residues pruned to eliminate duplicates Z: 12 3.828 1.659 0.523 0.272 0.636 0.455 CB 0.930 10 residues pruned to eliminate duplicates Z: 6 5.198 1.486 0.653 0.409 0.800 0.600 O 1.302 4 residues pruned to eliminate duplicates Z: 6 3.606 1.768 0.888 0.396 0.800 0.200 CB 0.674 6 residues pruned to eliminate duplicates Z: 6 5.424 1.850 0.237 0.466 0.800 0.800 N 1.371 6 residues pruned to eliminate duplicates Z: 10 8.204 1.531 0.824 0.392 0.778 0.444 CA 1.411 8 residues pruned to eliminate duplicates Z: 6 4.712 1.430 0.434 0.378 1.000 0.600 CB 1.171 Z: 14 11.354 1.717 0.423 0.777 0.923 0.769 CB 1.093 14 residues pruned to eliminate duplicates Z: 8 4.918 1.727 0.484 0.383 0.714 0.429 N 1.150 8 residues pruned to eliminate duplicates Z: 14 7.767 1.643 0.458 0.394 0.769 0.308 CB 1.308 9 residues pruned to eliminate duplicates Z: 12 14.917 1.967 0.503 0.688 0.909 0.545 CB 1.408 17 residues pruned to eliminate duplicates Z: 12 14.221 1.934 0.265 0.797 1.000 0.636 CB 1.352 12 residues pruned to eliminate duplicates Z: 8 12.095 1.979 0.378 0.861 1.000 1.000 CB 1.232 8 residues pruned to eliminate duplicates Z: 14 13.993 1.877 0.366 0.639 0.923 0.923 CB 1.440 14 residues pruned to eliminate duplicates Z: 10 13.412 1.933 0.656 0.634 0.889 0.444 CB 1.385 10 residues pruned to eliminate duplicates Z: 17 9.942 1.779 0.279 0.531 0.812 0.625 N 1.305 17 residues pruned to eliminate duplicates Z: 15 11.520 1.819 0.520 0.588 0.857 0.643 CB 1.193 15 residues pruned to eliminate duplicates Z: 17 13.350 1.789 0.463 0.596 0.938 0.625 CB 1.241 14 residues pruned to eliminate duplicates 6 1.700 1.341 -0.030 0.397 0.800 0.200 N 0.814 ? Z: 6 3.942 1.536 0.477 0.209 1.000 0.200 CA 1.097 6 residues pruned to eliminate duplicates Z: 23 19.543 1.998 0.477 0.586 0.909 0.727 CB 1.431 25 residues pruned to eliminate duplicates Z: 6 3.494 1.486 0.735 0.295 0.800 0.800 O 0.952 6 residues pruned to eliminate duplicates Z: 20 12.714 2.009 0.301 0.464 0.895 0.579 CB 1.293 20 residues pruned to eliminate duplicates Z: 24 16.871 1.974 0.439 0.514 0.913 0.609 CB 1.338 24 residues pruned to eliminate duplicates Z: 21 16.479 2.010 0.338 0.505 1.000 0.550 CB 1.364 21 residues pruned to eliminate duplicates Z: 20 12.193 1.924 0.401 0.413 0.895 0.526 CB 1.269 20 residues pruned to eliminate duplicates Z: 27 17.043 1.992 0.475 0.505 0.885 0.731 CB 1.280 27 residues pruned to eliminate duplicates Z: 22 18.933 2.010 0.561 0.519 0.905 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 14 13.044 2.065 0.432 0.531 0.846 0.692 CB 1.402 14 residues pruned to eliminate duplicates Z: 22 16.170 1.961 0.546 0.505 0.857 0.619 CB 1.350 22 residues pruned to eliminate duplicates Z: 26 17.126 2.008 0.402 0.495 0.920 0.520 CB 1.329 26 residues pruned to eliminate duplicates Z: 20 17.558 2.049 0.530 0.535 0.895 0.737 CB 1.388 20 residues pruned to eliminate duplicates Z: 12 11.057 1.941 0.393 0.465 0.818 0.545 CB 1.562 12 residues pruned to eliminate duplicates Z: 23 17.933 2.005 0.479 0.533 0.909 0.636 CB 1.373 23 residues pruned to eliminate duplicates Z: 8 2.529 1.342 -0.058 0.507 0.857 0.286 CB 0.876 6 residues pruned to eliminate duplicates 6 1.256 1.626 0.125 0.661 0.800 0.600 CB 0.331 ? Z: 8 3.805 1.651 0.299 0.620 0.714 0.286 CB 0.838 Z: 8 9.625 1.608 0.394 0.778 1.000 0.571 CB 1.270 8 residues pruned to eliminate duplicates Z: 8 7.204 1.614 0.425 0.642 0.857 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 8 4.014 1.525 0.418 0.430 0.857 0.571 CB 0.880 8 residues pruned to eliminate duplicates Z: 12 8.988 1.763 0.250 0.666 1.000 0.636 CB 1.054 12 residues pruned to eliminate duplicates Z: 21 11.843 1.763 0.402 0.479 0.900 0.400 CB 1.216 21 residues pruned to eliminate duplicates Z: 12 10.746 1.767 0.382 0.590 0.909 0.545 CB 1.338 12 residues pruned to eliminate duplicates Z: 12 9.641 1.790 0.394 0.574 0.909 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 28 17.151 1.778 0.499 0.534 0.926 0.556 CB 1.294 32 residues pruned to eliminate duplicates Z: 6 3.003 1.488 0.392 0.203 0.800 0.200 C 1.152 6 residues pruned to eliminate duplicates Z: 42 23.732 1.906 0.487 0.538 0.902 0.463 CB 1.396 45 residues pruned to eliminate duplicates Z: 6 2.610 1.474 0.254 0.401 0.600 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 26 15.607 1.990 0.190 0.576 0.920 0.520 CB 1.332 26 residues pruned to eliminate duplicates Z: 12 5.560 1.734 0.234 0.370 0.818 0.364 CB 1.101 12 residues pruned to eliminate duplicates Z: 28 15.368 1.995 0.218 0.573 0.852 0.519 CB 1.332 28 residues pruned to eliminate duplicates Z: 25 19.631 2.073 0.445 0.606 0.875 0.667 CB 1.383 25 residues pruned to eliminate duplicates Z: 31 20.319 1.966 0.365 0.615 0.900 0.567 CB 1.377 31 residues pruned to eliminate duplicates Z: 24 21.102 2.094 0.360 0.668 0.913 0.652 CB 1.448 24 residues pruned to eliminate duplicates Z: 26 21.643 2.064 0.485 0.669 0.840 0.680 CB 1.439 26 residues pruned to eliminate duplicates Z: 29 19.806 1.970 0.484 0.615 0.821 0.643 CB 1.398 29 residues pruned to eliminate duplicates Z: 18 22.982 2.134 0.406 0.743 0.941 0.706 CB 1.589 18 residues pruned to eliminate duplicates Z: 40 22.181 1.957 0.354 0.586 0.872 0.564 CB 1.416 40 residues pruned to eliminate duplicates Z: 23 22.832 1.922 0.587 0.691 0.909 0.636 CB 1.473 23 residues pruned to eliminate duplicates Z: 31 20.292 1.969 0.301 0.597 0.900 0.467 CB 1.464 31 residues pruned to eliminate duplicates Z: 29 18.723 2.024 0.327 0.560 0.893 0.536 CB 1.391 29 residues pruned to eliminate duplicates Z: 31 17.647 1.934 0.317 0.559 0.867 0.600 CB 1.379 31 residues pruned to eliminate duplicates Z: 30 20.456 1.967 0.424 0.598 0.862 0.517 CB 1.434 30 residues pruned to eliminate duplicates Z: 18 23.338 2.085 0.729 0.746 0.882 0.588 CB 1.429 18 residues pruned to eliminate duplicates Z: 27 21.602 1.959 0.648 0.631 0.846 0.538 CB 1.372 27 residues pruned to eliminate duplicates Z: 17 24.544 2.130 0.721 0.782 0.938 0.812 CB 1.393 17 residues pruned to eliminate duplicates Z: 19 23.426 2.057 0.703 0.713 1.000 0.667 CB 1.300 19 residues pruned to eliminate duplicates Z: 24 26.976 1.978 0.731 0.759 1.000 0.739 CB 1.304 24 residues pruned to eliminate duplicates Z: 32 21.439 1.943 0.501 0.625 0.935 0.452 CB 1.254 32 residues pruned to eliminate duplicates Z: 30 20.757 1.994 0.490 0.588 0.828 0.483 CB 1.440 30 residues pruned to eliminate duplicates Z: 27 25.072 1.964 0.658 0.743 0.923 0.654 CB 1.315 30 residues pruned to eliminate duplicates Z: 16 32.352 2.065 0.829 0.886 1.000 0.867 CB 1.596 16 residues pruned to eliminate duplicates Z: 8 6.344 1.479 0.569 0.489 1.000 0.286 N 1.045 4 residues pruned to eliminate duplicates Z: 19 25.669 1.965 0.748 0.809 0.889 0.722 CB 1.514 19 residues pruned to eliminate duplicates Z: 7 2.459 1.309 0.492 0.100 0.833 0.167 C 1.027 7 residues pruned to eliminate duplicates Z: 8 8.185 1.873 0.508 0.822 0.857 0.571 N 0.967 8 residues pruned to eliminate duplicates Z: 10 7.799 1.728 0.394 0.687 1.000 0.444 CB 0.909 10 residues pruned to eliminate duplicates Z: 12 11.042 1.777 0.506 0.836 1.000 0.636 CB 0.931 12 residues pruned to eliminate duplicates Z: 13 10.464 1.641 0.724 0.726 0.917 0.417 CB 0.950 13 residues pruned to eliminate duplicates Z: 10 9.691 1.822 0.690 0.751 1.000 0.667 CB 0.839 10 residues pruned to eliminate duplicates Z: 12 15.469 1.790 0.839 0.836 1.000 0.727 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 12.068 1.757 0.837 0.806 0.800 0.700 CB 1.131 11 residues pruned to eliminate duplicates Z: 8 3.830 1.343 1.236 0.386 0.571 0.429 CB 0.952 8 residues pruned to eliminate duplicates Z: 12 10.638 1.773 0.660 0.814 0.909 0.727 CB 0.912 12 residues pruned to eliminate duplicates Z: 12 11.642 1.666 0.685 0.801 0.818 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 8 8.484 1.736 0.533 0.831 0.857 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 7 8.806 1.815 0.421 0.646 0.833 0.667 CA 1.460 7 residues pruned to eliminate duplicates Z: 9 10.585 1.769 0.831 0.830 0.875 0.500 CB 0.993 9 residues pruned to eliminate duplicates Z: 10 11.199 1.684 0.696 0.720 0.889 0.444 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 11.279 1.604 0.609 0.777 0.889 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 16 8.581 1.608 0.530 0.658 0.800 0.533 CB 0.972 16 residues pruned to eliminate duplicates Z: 17 26.451 2.148 0.434 0.783 0.938 0.812 CB 1.784 17 residues pruned to eliminate duplicates Z: 17 25.418 2.147 0.555 0.734 0.875 0.688 CB 1.763 17 residues pruned to eliminate duplicates Z: 21 30.059 2.087 0.635 0.742 0.950 0.750 CB 1.670 29 residues pruned to eliminate duplicates Z: 13 27.291 2.223 0.533 0.914 0.917 0.833 CB 1.783 13 residues pruned to eliminate duplicates Z: 15 23.626 2.177 0.614 0.635 0.929 0.643 CB 1.706 15 residues pruned to eliminate duplicates Z: 14 25.749 2.205 0.594 0.821 0.923 0.846 CB 1.666 14 residues pruned to eliminate duplicates Z: 25 20.739 1.951 0.525 0.631 0.875 0.667 CB 1.438 25 residues pruned to eliminate duplicates Z: 22 24.613 2.045 0.726 0.617 0.905 0.714 CB 1.506 20 residues pruned to eliminate duplicates Z: 16 25.419 2.023 0.700 0.786 0.933 0.667 CB 1.590 16 residues pruned to eliminate duplicates Z: 13 36.927 2.240 0.845 0.891 1.000 0.833 CB 1.855 14 residues pruned to eliminate duplicates Z: 15 28.135 2.171 0.577 0.853 0.929 0.786 CB 1.748 15 residues pruned to eliminate duplicates Z: 17 20.897 2.048 0.777 0.673 0.812 0.562 N 1.507 16 residues pruned to eliminate duplicates Z: 15 25.161 2.206 0.341 0.848 0.929 0.786 CB 1.817 15 residues pruned to eliminate duplicates Z: 28 18.296 1.973 0.439 0.574 0.889 0.593 CB 1.299 28 residues pruned to eliminate duplicates Z: 18 12.216 2.038 0.573 0.465 0.647 0.412 N 1.480 18 residues pruned to eliminate duplicates Z: 20 17.397 1.852 0.772 0.547 0.842 0.684 CB 1.379 20 residues pruned to eliminate duplicates Z: 10 6.036 1.716 0.379 0.367 0.778 0.222 N 1.261 10 residues pruned to eliminate duplicates Z: 20 10.547 1.838 0.627 0.414 0.737 0.526 CB 1.201 20 residues pruned to eliminate duplicates Z: 12 7.103 1.601 0.730 0.410 0.727 0.455 N 1.169 12 residues pruned to eliminate duplicates Z: 26 15.635 1.837 0.360 0.593 0.840 0.600 CB 1.364 7 residues pruned to eliminate duplicates Z: 11 12.666 1.799 0.526 0.799 1.000 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 13 11.134 1.894 0.529 0.745 0.833 0.500 CB 1.070 13 residues pruned to eliminate duplicates Z: 10 10.841 1.935 0.496 0.782 0.889 0.333 CB 1.096 10 residues pruned to eliminate duplicates Z: 14 11.309 1.696 0.669 0.667 0.846 0.385 CB 1.122 13 residues pruned to eliminate duplicates Z: 13 14.938 1.864 0.506 0.782 0.917 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 10 11.866 1.896 0.570 0.753 1.000 0.111 CB 1.061 10 residues pruned to eliminate duplicates Z: 12 13.768 1.858 0.651 0.826 0.818 0.545 CB 1.247 12 residues pruned to eliminate duplicates Z: 13 14.649 1.898 0.498 0.886 0.917 0.667 CB 1.170 13 residues pruned to eliminate duplicates Z: 7 3.662 1.498 0.734 0.686 0.833 0.667 CB 0.582 7 residues pruned to eliminate duplicates Z: 13 14.512 1.904 0.489 0.850 0.917 0.417 CB 1.194 13 residues pruned to eliminate duplicates Z: 13 15.125 1.901 0.593 0.844 0.917 0.333 CB 1.170 13 residues pruned to eliminate duplicates Z: 11 5.396 1.535 0.274 0.571 0.800 0.300 CB 1.019 11 residues pruned to eliminate duplicates Z: 9 3.086 1.656 0.010 0.318 0.875 0.375 CB 0.912 Z: 12 18.480 2.068 0.450 0.853 1.000 0.818 CB 1.373 12 residues pruned to eliminate duplicates Z: 15 14.690 1.896 0.372 0.672 1.000 0.857 CB 1.288 15 residues pruned to eliminate duplicates Z: 14 13.950 1.874 0.532 0.738 0.923 0.846 CB 1.179 14 residues pruned to eliminate duplicates Z: 17 15.004 1.807 0.600 0.642 0.938 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 17.980 1.975 0.570 0.882 1.000 0.917 CB 1.211 13 residues pruned to eliminate duplicates Z: 13 16.019 1.977 0.574 0.851 0.917 0.583 CB 1.200 13 residues pruned to eliminate duplicates Z: 13 16.972 1.946 0.658 0.787 1.000 0.750 CB 1.180 13 residues pruned to eliminate duplicates Z: 13 15.736 1.962 0.602 0.841 1.000 0.750 CB 1.078 13 residues pruned to eliminate duplicates Z: 14 15.606 1.844 0.757 0.683 1.000 0.538 CB 1.129 14 residues pruned to eliminate duplicates Z: 13 18.960 1.937 0.644 0.777 1.000 0.750 CB 1.347 13 residues pruned to eliminate duplicates Z: 12 12.994 1.909 0.326 0.703 0.909 0.636 CB 1.415 12 residues pruned to eliminate duplicates Z: 10 12.574 1.932 0.429 0.811 0.889 0.667 CB 1.303 10 residues pruned to eliminate duplicates Z: 15 13.266 1.822 0.451 0.594 0.929 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 13.190 1.827 0.357 0.688 0.917 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 18 10.709 1.814 0.389 0.533 0.824 0.529 CB 1.211 18 residues pruned to eliminate duplicates Z: 19 14.665 1.838 0.523 0.507 0.889 0.500 CB 1.379 19 residues pruned to eliminate duplicates Z: 13 12.191 1.782 0.450 0.731 0.917 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 22 13.584 1.801 0.472 0.491 0.857 0.286 CB 1.315 22 residues pruned to eliminate duplicates Z: 24 15.690 1.818 0.427 0.612 0.913 0.348 CB 1.242 21 residues pruned to eliminate duplicates Z: 13 20.259 1.812 0.828 0.859 0.917 0.667 N 1.417 13 residues pruned to eliminate duplicates Z: 20 10.817 1.627 0.615 0.420 0.895 0.421 CB 1.148 16 residues pruned to eliminate duplicates Z: 15 16.863 1.772 0.685 0.823 0.929 0.571 CB 1.228 15 residues pruned to eliminate duplicates Z: 13 11.239 1.828 0.441 0.387 0.917 0.083 N 1.516 13 residues pruned to eliminate duplicates Z: 14 8.966 1.792 0.239 0.419 0.923 0.154 N 1.319 14 residues pruned to eliminate duplicates Z: 7 4.262 1.886 0.239 0.204 0.833 0.333 O 1.270 7 residues pruned to eliminate duplicates Z: 19 9.170 1.878 0.294 0.428 0.722 0.278 CB 1.327 19 residues pruned to eliminate duplicates Z: 20 10.936 1.859 0.375 0.513 0.842 0.316 CB 1.151 20 residues pruned to eliminate duplicates Z: 18 10.994 1.814 0.514 0.361 0.882 0.294 N 1.277 18 residues pruned to eliminate duplicates Z: 23 13.381 1.879 0.391 0.476 0.773 0.182 CB 1.447 23 residues pruned to eliminate duplicates Z: 14 7.118 1.883 0.107 0.326 0.846 0.308 CB 1.354 15 residues pruned to eliminate duplicates Z: 7 6.614 1.717 0.695 0.491 0.833 0.333 N 1.123 7 residues pruned to eliminate duplicates Z: 9 8.133 1.887 0.597 0.477 0.750 0.375 CB 1.303 10 residues pruned to eliminate duplicates Z: 6 4.966 1.465 0.741 0.718 0.800 0.200 N 0.894 6 residues pruned to eliminate duplicates Z: 18 12.369 1.804 0.348 0.415 0.941 0.412 CB 1.431 28 residues pruned to eliminate duplicates Z: 8 6.309 1.509 0.657 0.504 0.857 0.286 N 1.108 8 residues pruned to eliminate duplicates Z: 14 10.008 1.824 0.563 0.409 1.000 0.462 CB 1.071 14 residues pruned to eliminate duplicates Z: 9 6.849 1.476 0.944 0.465 0.875 0.625 CB 1.000 8 residues pruned to eliminate duplicates Z: 7 7.611 1.594 1.277 0.407 0.833 0.667 CA 1.133 7 residues pruned to eliminate duplicates Z: 13 6.065 1.819 0.426 0.207 0.917 0.250 CB 1.041 13 residues pruned to eliminate duplicates Z: 14 5.334 1.763 0.549 0.212 0.846 0.385 CB 0.899 21 residues pruned to eliminate duplicates Z: 10 3.160 1.690 0.655 0.167 0.444 0.111 N 1.269 17 residues pruned to eliminate duplicates Z: 11 7.307 1.717 0.390 0.602 0.800 0.300 CB 1.098 17 residues pruned to eliminate duplicates Z: 14 15.726 1.905 0.355 0.743 0.923 0.692 CB 1.472 14 residues pruned to eliminate duplicates Z: 23 17.988 1.875 0.405 0.566 0.955 0.636 CB 1.431 26 residues pruned to eliminate duplicates Z: 11 17.973 1.947 0.320 0.876 1.000 0.800 CB 1.607 10 residues pruned to eliminate duplicates Z: 13 17.121 1.754 0.453 0.867 1.000 0.833 CB 1.418 13 residues pruned to eliminate duplicates Z: 15 16.248 1.762 0.492 0.854 0.857 0.786 N 1.424 14 residues pruned to eliminate duplicates Z: 13 14.813 1.782 0.332 0.874 0.917 0.750 N 1.431 13 residues pruned to eliminate duplicates Z: 29 14.158 1.860 0.545 0.375 0.786 0.429 CB 1.355 29 residues pruned to eliminate duplicates Z: 21 12.300 1.877 0.360 0.456 0.800 0.400 CB 1.408 21 residues pruned to eliminate duplicates Z: 24 18.218 1.829 0.525 0.536 0.957 0.478 CB 1.374 24 residues pruned to eliminate duplicates Z: 32 17.379 1.782 0.546 0.523 0.806 0.548 CB 1.373 34 residues pruned to eliminate duplicates Z: 15 13.626 1.673 0.523 0.771 0.929 0.500 N 1.211 15 residues pruned to eliminate duplicates Z: 12 7.966 1.683 0.781 0.508 0.727 0.545 N 1.093 12 residues pruned to eliminate duplicates Z: 25 19.201 1.829 0.558 0.638 0.875 0.708 CB 1.381 26 residues pruned to eliminate duplicates Z: 16 16.003 1.946 0.787 0.632 0.800 0.667 CB 1.313 16 residues pruned to eliminate duplicates Z: 15 12.254 2.066 0.401 0.673 0.714 0.429 CB 1.351 15 residues pruned to eliminate duplicates Z: 16 15.220 2.099 0.558 0.604 0.800 0.400 CB 1.359 16 residues pruned to eliminate duplicates Z: 11 18.278 2.210 0.389 0.740 0.900 0.800 CB 1.686 11 residues pruned to eliminate duplicates Z: 12 17.546 2.216 0.402 0.749 0.909 0.636 CB 1.499 12 residues pruned to eliminate duplicates Z: 15 13.090 2.103 0.469 0.620 0.714 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 14 14.158 2.116 0.372 0.571 0.769 0.615 N 1.641 14 residues pruned to eliminate duplicates Z: 11 14.333 2.172 0.341 0.711 0.800 0.600 CB 1.606 11 residues pruned to eliminate duplicates Z: 18 12.315 1.988 0.485 0.533 0.706 0.471 CB 1.388 18 residues pruned to eliminate duplicates Z: 15 16.643 2.110 0.426 0.631 0.857 0.643 CB 1.525 16 residues pruned to eliminate duplicates Z: 17 15.851 1.976 0.597 0.679 0.812 0.812 CB 1.311 16 residues pruned to eliminate duplicates Z: 18 18.783 1.975 0.510 0.615 0.882 0.647 CB 1.552 15 residues pruned to eliminate duplicates Z: 16 16.078 2.037 0.541 0.618 0.800 0.667 CB 1.479 16 residues pruned to eliminate duplicates Z: 21 13.657 2.039 0.524 0.490 0.700 0.450 CB 1.417 18 residues pruned to eliminate duplicates Z: 6 3.987 1.517 0.570 0.354 1.000 0.400 N 0.877 6 residues pruned to eliminate duplicates 314 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 15 D: 13 E: 11 F: 10 G: 12 H: 24 I: 8 J: 12 K: 25 L: 14 M: 16 N: 8 O: 42 P: 22 Q: 8 R: 55 CC for partial structure against native data = 20.93 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.504, Connect. = 0.707 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.677, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2616 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 502 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 21.714 2.133 0.612 0.816 0.917 0.750 CB 1.512 B: 13 27.549 2.057 0.598 0.888 1.000 1.000 CA 1.743 C: 14 10.786 1.887 0.408 0.847 0.923 0.846 CB 0.906 D: 14 23.221 2.072 0.683 0.898 0.923 0.846 CB 1.431 13 residues pruned to eliminate duplicates E: 12 17.139 2.067 0.390 0.879 1.000 0.909 CB 1.304 14 residues pruned to eliminate duplicates F: 14 31.210 2.088 0.726 0.898 1.000 0.923 CB 1.718 13 residues pruned to eliminate duplicates G: 18 12.150 1.874 0.743 0.707 0.765 0.529 CB 0.978 H: 15 15.577 2.084 0.317 0.679 0.929 0.643 CB 1.386 17 residues pruned to eliminate duplicates I: 17 31.052 2.008 0.836 0.878 0.938 0.750 CB 1.630 14 residues pruned to eliminate duplicates J: 15 11.016 1.816 0.609 0.591 0.857 0.500 CB 1.078 15 residues pruned to eliminate duplicates K: 15 31.038 2.018 0.936 0.858 0.929 0.786 N 1.684 15 residues pruned to eliminate duplicates L: 16 24.702 1.949 0.729 0.856 0.933 0.600 CB 1.495 16 residues pruned to eliminate duplicates M: 13 32.577 2.058 0.969 0.886 1.000 0.750 CB 1.675 13 residues pruned to eliminate duplicates N: 12 23.849 2.287 0.580 0.886 1.000 1.000 CB 1.436 12 residues pruned to eliminate duplicates O: 12 32.873 2.172 0.982 0.907 0.909 0.636 CB 1.800 12 residues pruned to eliminate duplicates P: 15 25.364 1.972 0.970 0.873 0.857 0.714 CB 1.482 15 residues pruned to eliminate duplicates Q: 14 13.317 1.815 0.660 0.788 0.923 0.462 CB 1.031 13 residues pruned to eliminate duplicates R: 13 30.515 2.075 1.032 0.819 0.917 0.750 N 1.728 13 residues pruned to eliminate duplicates S: 6 7.607 1.726 0.521 0.657 1.000 0.800 CB 1.120 T: 16 15.458 1.965 0.385 0.672 0.867 0.467 CB 1.444 16 residues pruned to eliminate duplicates U: 18 14.381 1.912 0.445 0.514 0.882 0.706 CB 1.411 11 residues pruned to eliminate duplicates V: 13 21.775 2.189 0.375 0.874 1.000 0.833 CB 1.520 13 residues pruned to eliminate duplicates W: 13 12.558 1.948 0.449 0.843 0.917 0.750 CB 1.044 13 residues pruned to eliminate duplicates X: 12 11.682 1.961 0.468 0.758 0.818 0.636 CB 1.189 13 residues pruned to eliminate duplicates Y: 16 9.772 2.009 0.209 0.437 0.867 0.533 CB 1.279 Z: 14 24.612 2.019 0.653 0.851 0.923 0.923 CB 1.640 14 residues pruned to eliminate duplicates Z: 14 17.442 1.907 0.443 0.874 0.923 0.769 CB 1.386 Z: 16 19.233 2.022 0.362 0.720 1.000 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 13 34.110 2.065 1.015 0.923 1.000 0.750 N 1.663 13 residues pruned to eliminate duplicates Z: 7 3.148 1.614 0.462 0.485 0.833 0.667 CB 0.664 7 residues pruned to eliminate duplicates Z: 13 14.880 1.663 0.496 0.924 1.000 0.833 CB 1.212 Z: 6 4.280 1.761 0.290 0.613 0.800 0.600 CB 0.947 Z: 15 12.595 2.052 0.216 0.607 0.786 0.571 CB 1.551 14 residues pruned to eliminate duplicates Z: 7 4.755 1.749 0.351 0.502 0.833 0.667 CB 0.984 Z: 10 12.661 1.906 0.475 0.820 0.889 0.667 N 1.279 10 residues pruned to eliminate duplicates Z: 7 4.277 1.878 0.388 0.233 0.833 0.500 CB 1.098 Z: 7 11.653 1.759 0.401 0.875 1.000 0.833 CB 1.404 7 residues pruned to eliminate duplicates Z: 15 25.611 2.031 0.669 0.856 1.000 0.643 CB 1.489 15 residues pruned to eliminate duplicates Z: 19 10.340 2.061 0.326 0.448 0.778 0.667 CB 1.210 16 residues pruned to eliminate duplicates Z: 10 8.859 1.681 0.522 0.706 1.000 0.667 CB 0.957 Z: 9 3.898 1.624 0.587 0.398 0.750 0.625 CB 0.793 Z: 14 32.096 2.174 0.618 0.918 1.000 0.846 CA 1.785 18 residues pruned to eliminate duplicates Z: 9 5.180 1.791 0.273 0.466 0.750 0.500 CB 1.109 Z: 9 5.248 1.947 0.111 0.791 1.000 0.750 CB 0.665 Z: 6 5.644 1.718 0.413 0.332 1.000 0.600 CB 1.249 Z: 13 14.929 2.122 0.226 0.835 0.917 0.917 CB 1.353 13 residues pruned to eliminate duplicates Z: 14 24.978 2.069 0.453 0.894 1.000 0.615 CB 1.653 14 residues pruned to eliminate duplicates Z: 9 8.258 1.815 0.378 0.908 1.000 0.875 CB 0.829 Z: 23 11.865 2.049 0.320 0.467 0.864 0.591 CB 1.119 17 residues pruned to eliminate duplicates Z: 12 13.592 2.023 0.522 0.839 0.818 0.727 CB 1.215 12 residues pruned to eliminate duplicates Z: 9 9.487 1.774 0.652 0.804 0.875 0.750 CB 1.003 8 residues pruned to eliminate duplicates Z: 23 12.296 1.860 0.281 0.453 0.864 0.500 CB 1.337 25 residues pruned to eliminate duplicates Z: 11 4.061 1.460 0.727 0.206 0.800 0.500 CA 0.902 Z: 9 3.888 1.641 0.071 0.455 0.750 0.500 N 1.092 9 residues pruned to eliminate duplicates Z: 14 9.808 1.717 0.509 0.500 0.923 0.385 CB 1.137 Z: 28 14.323 2.021 0.436 0.451 0.815 0.593 CB 1.226 28 residues pruned to eliminate duplicates Z: 13 20.130 1.963 0.494 0.906 1.000 0.833 CB 1.409 13 residues pruned to eliminate duplicates Z: 7 7.710 1.773 0.285 0.720 0.833 0.667 N 1.358 7 residues pruned to eliminate duplicates Z: 17 5.962 1.620 0.555 0.678 0.875 0.438 CB 0.574 Z: 12 10.663 1.737 0.458 0.768 0.909 0.727 CB 1.101 Z: 6 3.054 1.652 0.374 0.298 0.800 0.400 CB 0.943 Z: 7 4.234 1.602 0.371 0.677 0.667 0.333 CA 1.003 6 residues pruned to eliminate duplicates Z: 22 13.729 1.757 0.589 0.568 0.857 0.524 CB 1.173 14 residues pruned to eliminate duplicates Z: 13 9.665 1.704 0.394 0.822 1.000 0.833 CB 0.888 Z: 15 24.726 1.957 0.780 0.852 0.929 0.571 CB 1.511 15 residues pruned to eliminate duplicates Z: 13 16.918 1.818 0.575 0.738 1.000 0.750 CB 1.377 12 residues pruned to eliminate duplicates Z: 6 2.890 1.685 0.320 0.406 0.600 0.200 CB 1.068 Z: 10 3.592 1.586 0.235 0.422 0.667 0.444 N 0.995 Z: 12 15.078 1.831 0.622 0.743 0.909 0.727 N 1.355 12 residues pruned to eliminate duplicates Z: 6 4.658 1.622 0.161 0.765 0.800 0.600 CB 1.093 6 residues pruned to eliminate duplicates Z: 13 11.242 1.626 0.857 0.823 0.750 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 11 3.229 1.643 0.101 0.455 0.900 0.700 CB 0.657 Z: 16 15.419 1.990 0.479 0.683 0.867 0.467 CB 1.319 17 residues pruned to eliminate duplicates Z: 10 3.711 1.552 0.321 0.340 0.667 0.333 N 1.077 10 residues pruned to eliminate duplicates Z: 15 27.837 1.998 0.873 0.913 1.000 0.857 CB 1.407 16 residues pruned to eliminate duplicates Z: 8 3.822 1.505 0.545 0.322 0.857 0.429 CB 0.882 Z: 8 8.066 1.680 0.408 0.426 1.000 0.571 N 1.392 Z: 9 5.382 1.690 -0.065 0.448 1.000 0.500 CB 1.271 Z: 6 10.776 1.983 0.532 0.717 1.000 0.800 CB 1.304 8 residues pruned to eliminate duplicates Z: 6 4.625 1.314 0.455 0.783 0.800 0.600 CB 1.054 Z: 11 9.587 1.839 0.526 0.884 1.000 0.700 CB 0.781 11 residues pruned to eliminate duplicates Z: 6 6.204 1.647 0.423 0.474 1.000 0.600 N 1.215 Z: 17 18.510 1.954 0.455 0.724 0.938 0.625 CB 1.419 16 residues pruned to eliminate duplicates Z: 15 11.147 1.834 0.349 0.819 0.929 0.571 CB 0.984 15 residues pruned to eliminate duplicates Z: 14 5.223 1.685 0.435 0.168 0.692 0.385 N 1.296 Z: 6 2.260 1.378 0.944 0.294 0.600 0.400 O 0.792 Z: 8 7.348 1.890 -0.012 0.876 1.000 0.857 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 5.916 1.589 0.178 0.617 1.000 0.667 N 1.156 4 residues pruned to eliminate duplicates Z: 11 18.697 2.219 0.381 0.809 0.900 0.800 CB 1.638 11 residues pruned to eliminate duplicates Z: 32 13.172 1.945 0.343 0.381 0.871 0.516 CB 1.180 32 residues pruned to eliminate duplicates Z: 8 2.654 1.641 0.361 0.724 0.571 0.429 CB 0.642 8 residues pruned to eliminate duplicates Z: 6 5.571 1.424 0.428 0.833 1.000 0.600 CB 0.919 Z: 13 12.960 1.970 0.367 0.845 0.917 0.667 CB 1.127 13 residues pruned to eliminate duplicates Z: 9 7.027 1.753 0.431 0.856 0.875 0.750 CB 0.835 9 residues pruned to eliminate duplicates Z: 8 6.012 1.576 0.457 0.415 0.857 0.429 CA 1.261 Z: 6 2.365 1.841 0.525 0.295 0.800 0.400 CB 0.592 Z: 9 10.935 1.886 0.410 0.836 1.000 0.750 CB 1.088 9 residues pruned to eliminate duplicates Z: 13 13.184 1.692 0.495 0.811 0.917 0.500 CB 1.251 13 residues pruned to eliminate duplicates Z: 6 3.040 1.382 0.394 0.341 0.800 0.600 O 1.049 Z: 26 10.955 1.888 0.412 0.403 0.880 0.560 CB 1.034 26 residues pruned to eliminate duplicates Z: 6 3.567 1.856 -0.226 0.482 1.000 0.800 CB 1.131 3 residues pruned to eliminate duplicates Z: 24 16.090 2.004 0.264 0.607 0.913 0.652 CB 1.312 18 residues pruned to eliminate duplicates Z: 8 6.877 1.533 0.428 0.889 1.000 0.714 CB 0.855 Z: 7 2.440 1.609 0.459 0.292 0.667 0.333 N 0.804 Z: 10 7.940 1.846 0.110 0.870 1.000 0.778 CB 0.943 10 residues pruned to eliminate duplicates Z: 10 28.405 2.240 0.949 0.889 1.000 1.000 CB 1.561 10 residues pruned to eliminate duplicates Z: 12 15.819 1.778 0.766 0.860 1.000 0.636 CB 1.117 Z: 15 11.592 1.922 0.487 0.468 0.786 0.429 CB 1.426 15 residues pruned to eliminate duplicates Z: 9 5.875 1.645 0.368 0.570 0.875 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 7 10.151 1.776 1.002 0.803 0.833 0.667 CB 1.073 7 residues pruned to eliminate duplicates Z: 6 2.719 1.603 0.294 0.177 0.800 0.200 N 1.082 Z: 6 7.337 1.640 0.439 0.540 1.000 1.000 CB 1.337 Z: 7 5.502 1.581 0.755 0.454 0.833 0.500 CB 1.018 Z: 8 4.404 1.469 0.296 0.429 0.857 0.571 CB 1.099 Z: 12 20.539 2.187 0.692 0.889 1.000 0.818 CB 1.205 12 residues pruned to eliminate duplicates Z: 7 3.467 1.522 0.561 0.540 0.667 0.667 CB 0.860 Z: 13 15.454 1.910 0.574 0.818 1.000 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 7 5.539 1.797 0.197 0.810 0.833 0.667 CB 0.963 Z: 8 3.488 1.395 0.722 0.340 0.714 0.571 N 0.915 Z: 6 9.433 1.688 0.959 0.834 1.000 0.800 CB 0.957 Z: 9 7.029 1.526 0.571 0.883 0.875 0.875 CB 0.857 8 residues pruned to eliminate duplicates Z: 9 8.000 1.766 0.214 0.536 0.875 0.750 N 1.456 6 residues pruned to eliminate duplicates 6 1.860 1.947 0.944 0.782 1.000 0.800 CB 0.171 ? Z: 12 11.099 1.579 0.681 0.806 1.000 0.727 CB 0.965 10 residues pruned to eliminate duplicates Z: 9 7.841 2.039 0.721 0.830 1.000 0.750 CB 0.594 Z: 6 2.758 1.638 0.292 0.353 0.800 0.600 CB 0.854 Z: 9 8.218 1.873 0.619 0.530 0.750 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 15 32.866 2.078 0.702 0.902 1.000 0.857 CB 1.772 13 residues pruned to eliminate duplicates Z: 8 4.024 1.681 0.130 0.517 0.857 0.571 CB 0.918 Z: 6 2.411 1.607 -0.215 0.822 1.000 1.000 CB 0.647 Z: 7 6.294 1.822 0.362 0.444 1.000 0.667 CB 1.097 7 residues pruned to eliminate duplicates Z: 13 10.301 1.759 0.663 0.538 0.917 0.583 CB 1.069 9 residues pruned to eliminate duplicates Z: 9 4.285 1.566 0.125 0.378 0.750 0.375 N 1.307 Z: 9 8.410 1.781 0.199 0.847 1.000 0.750 N 1.034 9 residues pruned to eliminate duplicates Z: 16 14.892 2.031 0.352 0.650 0.867 0.533 CB 1.405 16 residues pruned to eliminate duplicates Z: 7 4.763 1.651 0.642 0.744 0.667 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 6 2.630 1.269 0.225 0.451 1.000 0.600 CB 0.795 Z: 9 8.751 1.828 0.475 0.817 1.000 0.625 CB 0.871 9 residues pruned to eliminate duplicates Z: 13 14.546 1.999 0.370 0.782 0.917 0.833 CB 1.305 13 residues pruned to eliminate duplicates Z: 7 2.451 1.381 0.636 0.291 0.667 0.667 CB 0.840 Z: 6 6.863 1.758 0.303 0.666 1.000 0.800 CB 1.149 Z: 21 10.388 1.667 0.394 0.461 0.900 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 10 3.114 1.509 0.447 0.408 0.778 0.333 CB 0.673 Z: 12 11.484 1.915 0.430 0.656 0.909 0.727 CB 1.203 12 residues pruned to eliminate duplicates Z: 6 2.202 1.317 0.767 0.306 0.600 0.400 N 0.875 Z: 8 13.346 1.924 0.555 0.896 1.000 1.000 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 2.384 1.616 -0.159 0.485 0.800 0.600 CB 0.996 Z: 12 12.911 1.979 0.394 0.805 0.909 0.636 CB 1.190 12 residues pruned to eliminate duplicates Z: 10 9.153 1.781 0.614 0.845 1.000 0.556 CB 0.789 10 residues pruned to eliminate duplicates Z: 10 9.864 1.607 0.736 0.843 0.889 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 9 4.030 1.773 -0.051 0.643 0.875 0.625 CB 0.847 9 residues pruned to eliminate duplicates Z: 7 2.380 1.747 -0.023 0.390 0.833 0.500 CB 0.768 Z: 13 8.039 1.714 0.632 0.357 0.917 0.583 CB 1.056 13 residues pruned to eliminate duplicates Z: 12 14.449 2.034 0.333 0.772 0.909 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 8.743 1.719 0.057 0.811 0.833 0.667 CB 1.271 13 residues pruned to eliminate duplicates Z: 11 4.782 1.547 0.370 0.397 0.800 0.400 CB 0.994 15 residues pruned to eliminate duplicates Z: 14 8.730 1.746 0.609 0.477 0.692 0.462 CB 1.274 14 residues pruned to eliminate duplicates Z: 7 3.220 1.819 0.186 0.627 0.833 0.667 CB 0.649 8 residues pruned to eliminate duplicates Z: 21 12.061 1.907 0.398 0.460 0.950 0.550 CB 1.109 21 residues pruned to eliminate duplicates 6 1.573 1.449 -0.101 0.299 0.800 0.600 CB 0.845 ? 6 1.424 1.590 0.390 0.491 0.600 0.400 N 0.484 ? Z: 9 3.947 1.644 0.766 0.222 0.750 0.250 N 0.888 Z: 11 3.193 1.416 0.463 0.256 0.600 0.500 CB 1.075 Z: 6 3.075 1.311 0.555 0.310 0.800 0.400 O 1.040 Z: 8 4.507 1.664 0.552 0.761 1.000 0.857 CB 0.523 8 residues pruned to eliminate duplicates Z: 20 11.847 1.900 0.259 0.395 0.947 0.526 CB 1.340 19 residues pruned to eliminate duplicates Z: 35 14.537 1.814 0.383 0.420 0.824 0.529 CB 1.311 35 residues pruned to eliminate duplicates Z: 10 8.222 1.728 0.440 0.876 0.889 0.889 CB 0.900 10 residues pruned to eliminate duplicates Z: 8 3.466 1.567 0.508 0.592 0.571 0.429 CB 0.889 8 residues pruned to eliminate duplicates Z: 10 10.171 1.626 0.681 0.880 0.889 0.667 CB 1.011 10 residues pruned to eliminate duplicates Z: 6 6.228 1.712 0.730 0.704 1.000 0.800 CB 0.781 6 residues pruned to eliminate duplicates Z: 6 2.262 1.445 0.324 0.298 0.600 0.400 O 1.104 Z: 17 32.799 1.926 0.955 0.879 1.000 0.812 CB 1.579 14 residues pruned to eliminate duplicates Z: 10 9.290 1.834 0.383 0.842 0.889 0.778 CB 1.023 10 residues pruned to eliminate duplicates Z: 6 3.064 1.253 0.631 0.508 0.800 0.200 O 0.831 Z: 10 13.223 1.645 0.561 0.873 1.000 0.889 N 1.249 10 residues pruned to eliminate duplicates Z: 11 4.150 1.606 0.291 0.211 0.700 0.500 CB 1.272 11 residues pruned to eliminate duplicates Z: 7 6.151 1.738 0.399 0.711 1.000 0.833 CB 0.853 8 residues pruned to eliminate duplicates Z: 9 2.352 1.332 0.173 0.345 0.875 0.375 CB 0.719 Z: 9 3.958 1.571 0.385 0.239 0.750 0.500 N 1.161 9 residues pruned to eliminate duplicates Z: 6 3.866 1.390 0.495 0.334 1.000 0.800 C 0.997 Z: 16 22.135 1.989 0.459 0.808 0.933 0.800 CB 1.613 16 residues pruned to eliminate duplicates Z: 7 4.081 1.474 0.219 0.505 0.833 0.500 CB 1.107 14 residues pruned to eliminate duplicates Z: 7 3.845 1.820 0.207 0.473 0.833 0.667 CB 0.881 6 1.593 1.347 0.380 0.189 0.600 0.400 CB 0.927 ? Z: 10 13.098 1.848 0.357 0.786 1.000 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 24 9.320 1.684 0.363 0.379 0.913 0.435 CB 1.055 24 residues pruned to eliminate duplicates Z: 17 9.430 1.765 0.605 0.438 0.750 0.500 CB 1.183 17 residues pruned to eliminate duplicates Z: 6 3.515 1.816 0.237 0.353 0.800 0.400 CB 1.026 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.100 1.813 0.532 0.810 0.875 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 8.009 1.814 0.210 0.695 0.857 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 13 7.000 1.600 0.347 0.623 0.750 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 11 6.282 1.708 0.316 0.531 0.900 0.600 CB 0.952 11 residues pruned to eliminate duplicates Z: 11 9.979 1.718 0.540 0.779 0.900 0.700 CB 1.036 11 residues pruned to eliminate duplicates Z: 13 7.679 1.621 0.478 0.572 0.833 0.500 CB 1.036 13 residues pruned to eliminate duplicates Z: 10 8.162 1.658 0.391 0.806 0.889 0.556 CB 1.016 10 residues pruned to eliminate duplicates Z: 12 8.052 1.692 0.370 0.852 0.818 0.636 CB 0.946 12 residues pruned to eliminate duplicates Z: 14 13.793 1.581 0.790 0.794 0.923 0.615 CB 1.132 12 residues pruned to eliminate duplicates Z: 14 12.748 1.543 0.905 0.783 0.923 0.538 CB 1.016 14 residues pruned to eliminate duplicates Z: 10 10.651 1.945 0.333 0.888 1.000 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 13 5.034 1.787 0.285 0.343 0.667 0.583 CB 1.126 13 residues pruned to eliminate duplicates Z: 10 15.554 2.077 0.562 0.775 0.889 0.778 N 1.410 10 residues pruned to eliminate duplicates Z: 12 16.110 1.870 0.328 0.843 1.000 0.909 CA 1.456 12 residues pruned to eliminate duplicates Z: 14 10.660 1.836 0.439 0.693 0.769 0.615 N 1.219 14 residues pruned to eliminate duplicates Z: 15 9.157 1.586 0.710 0.490 0.786 0.429 CB 1.160 15 residues pruned to eliminate duplicates Z: 15 14.958 1.931 0.387 0.724 0.929 0.643 CB 1.313 15 residues pruned to eliminate duplicates Z: 12 18.198 1.944 0.472 0.865 1.000 0.818 CB 1.405 12 residues pruned to eliminate duplicates Z: 15 17.264 1.783 0.441 0.862 1.000 0.786 CB 1.319 15 residues pruned to eliminate duplicates Z: 13 16.726 1.896 0.521 0.820 0.917 0.750 CB 1.384 13 residues pruned to eliminate duplicates Z: 10 10.672 1.821 0.702 0.438 0.889 0.556 CA 1.376 10 residues pruned to eliminate duplicates Z: 15 13.337 1.819 0.559 0.791 0.929 0.500 CB 1.048 15 residues pruned to eliminate duplicates Z: 8 4.248 1.357 0.566 0.439 1.000 0.286 CB 0.805 8 residues pruned to eliminate duplicates 6 1.149 1.278 0.592 0.463 0.800 0.400 CB 0.328 ? Z: 10 4.830 1.469 0.608 0.553 0.889 0.667 CB 0.728 Z: 9 7.704 1.563 0.444 0.787 0.875 0.750 CB 1.071 10 residues pruned to eliminate duplicates Z: 10 8.245 1.553 0.482 0.784 0.889 0.667 CB 1.046 9 residues pruned to eliminate duplicates Z: 6 5.646 1.562 0.670 0.844 1.000 0.800 CB 0.720 6 residues pruned to eliminate duplicates Z: 10 11.306 1.581 0.412 0.860 1.000 0.778 N 1.241 10 residues pruned to eliminate duplicates Z: 9 9.601 1.596 0.476 0.820 0.875 0.875 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 5.402 1.460 0.376 0.633 0.875 0.625 CB 0.958 9 residues pruned to eliminate duplicates Z: 6 6.291 1.545 0.546 0.485 1.000 0.400 O 1.195 5 residues pruned to eliminate duplicates Z: 6 3.035 1.357 0.571 0.404 0.800 0.400 CB 0.880 5 residues pruned to eliminate duplicates Z: 6 3.763 1.645 0.851 0.470 1.000 0.600 CB 0.570 6 residues pruned to eliminate duplicates Z: 12 16.222 1.972 0.322 0.734 1.000 0.818 N 1.521 13 residues pruned to eliminate duplicates Z: 12 16.097 1.865 0.695 0.745 0.909 0.727 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 13.738 1.818 0.401 0.828 1.000 0.727 CB 1.224 12 residues pruned to eliminate duplicates Z: 14 16.192 1.889 0.392 0.605 1.000 0.462 CB 1.545 13 residues pruned to eliminate duplicates Z: 13 14.272 1.825 0.548 0.710 0.917 0.750 CB 1.315 13 residues pruned to eliminate duplicates Z: 11 14.725 1.989 0.133 0.783 1.000 0.700 CB 1.611 11 residues pruned to eliminate duplicates Z: 17 14.525 1.790 0.430 0.581 0.938 0.688 CB 1.400 14 residues pruned to eliminate duplicates Z: 13 15.340 1.825 0.819 0.723 0.833 0.583 N 1.308 13 residues pruned to eliminate duplicates Z: 13 14.054 1.833 0.535 0.710 0.917 0.750 CB 1.300 13 residues pruned to eliminate duplicates Z: 8 11.290 2.105 0.171 0.753 1.000 0.429 N 1.381 8 residues pruned to eliminate duplicates Z: 18 11.270 1.990 0.203 0.426 0.941 0.412 CB 1.311 18 residues pruned to eliminate duplicates Z: 32 14.002 1.944 0.382 0.396 0.871 0.581 CB 1.200 32 residues pruned to eliminate duplicates Z: 6 3.326 1.581 0.503 0.343 0.800 0.600 CB 0.928 Z: 6 3.592 1.802 0.373 0.138 0.800 0.600 CB 1.271 6 residues pruned to eliminate duplicates Z: 20 12.284 2.024 0.341 0.405 0.842 0.579 CB 1.362 26 residues pruned to eliminate duplicates Z: 27 15.379 2.021 0.408 0.447 0.885 0.654 CB 1.265 27 residues pruned to eliminate duplicates Z: 25 12.884 2.039 0.277 0.465 0.792 0.583 CB 1.323 25 residues pruned to eliminate duplicates Z: 21 14.636 1.906 0.605 0.427 0.900 0.600 CB 1.282 21 residues pruned to eliminate duplicates Z: 26 13.202 1.935 0.411 0.440 0.840 0.520 CB 1.224 26 residues pruned to eliminate duplicates Z: 8 7.125 1.915 0.386 0.488 0.714 0.571 CB 1.437 8 residues pruned to eliminate duplicates Z: 6 7.812 2.013 0.665 0.664 0.800 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 34 15.424 1.958 0.465 0.416 0.818 0.576 CB 1.250 32 residues pruned to eliminate duplicates Z: 6 6.064 1.433 0.383 0.829 1.000 0.400 CB 1.029 Z: 7 6.129 1.556 0.396 0.681 0.833 0.667 CB 1.171 5 residues pruned to eliminate duplicates Z: 7 6.203 1.633 0.468 0.708 0.833 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 9 5.138 1.534 0.252 0.518 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 8 10.315 1.948 0.310 0.866 1.000 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 8.875 1.887 0.370 0.677 0.857 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 8.114 1.991 0.418 0.782 1.000 0.714 CB 0.847 8 residues pruned to eliminate duplicates Z: 10 10.122 1.852 0.515 0.778 0.889 0.889 CB 1.059 10 residues pruned to eliminate duplicates Z: 13 10.823 1.772 0.703 0.779 0.917 0.667 CB 0.883 13 residues pruned to eliminate duplicates Z: 11 9.344 1.842 0.498 0.875 1.000 1.000 CB 0.779 11 residues pruned to eliminate duplicates Z: 13 11.046 1.797 0.400 0.812 1.000 0.833 CB 0.966 14 residues pruned to eliminate duplicates Z: 11 10.775 1.848 0.455 0.850 1.000 0.700 CB 0.938 11 residues pruned to eliminate duplicates Z: 14 9.113 1.731 0.810 0.644 0.769 0.615 CB 0.917 14 residues pruned to eliminate duplicates Z: 13 11.358 1.787 0.575 0.774 0.917 0.667 CB 0.998 13 residues pruned to eliminate duplicates Z: 11 10.020 1.800 0.806 0.497 0.800 0.500 CB 1.222 6 residues pruned to eliminate duplicates Z: 15 19.585 2.038 0.436 0.802 0.929 0.786 CB 1.479 15 residues pruned to eliminate duplicates Z: 13 21.365 2.134 0.627 0.822 0.917 0.833 CB 1.466 18 residues pruned to eliminate duplicates Z: 16 22.466 2.071 0.551 0.747 0.933 0.533 CB 1.552 15 residues pruned to eliminate duplicates Z: 15 23.186 2.194 0.592 0.743 0.929 0.643 CB 1.537 15 residues pruned to eliminate duplicates Z: 14 21.179 2.061 0.354 0.910 0.923 0.769 CB 1.617 15 residues pruned to eliminate duplicates Z: 6 7.319 1.950 0.118 0.722 1.000 0.600 O 1.228 6 residues pruned to eliminate duplicates Z: 15 21.879 2.155 0.402 0.708 0.929 0.571 CB 1.725 15 residues pruned to eliminate duplicates Z: 19 18.085 2.046 0.290 0.697 0.944 0.778 CB 1.428 14 residues pruned to eliminate duplicates Z: 14 19.543 2.119 0.299 0.822 0.923 0.692 CB 1.615 14 residues pruned to eliminate duplicates Z: 17 18.992 2.095 0.353 0.685 0.875 0.625 CB 1.616 17 residues pruned to eliminate duplicates Z: 9 5.158 1.786 0.065 0.405 0.750 0.625 N 1.413 8 residues pruned to eliminate duplicates Z: 13 13.139 1.811 0.301 0.870 1.000 0.417 CB 1.175 13 residues pruned to eliminate duplicates Z: 11 10.137 1.868 0.422 0.706 0.900 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 13.040 1.772 0.570 0.759 0.909 0.545 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 13.221 1.925 0.357 0.880 1.000 0.857 CB 1.387 8 residues pruned to eliminate duplicates Z: 11 9.009 1.887 0.302 0.655 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 9 12.473 1.760 0.501 0.759 1.000 1.000 CB 1.325 9 residues pruned to eliminate duplicates Z: 11 14.306 1.872 0.531 0.900 0.900 0.400 CB 1.253 11 residues pruned to eliminate duplicates Z: 11 14.050 1.860 0.388 0.902 1.000 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 14 9.452 1.660 0.418 0.635 0.923 0.462 CB 1.063 13 residues pruned to eliminate duplicates Z: 13 13.133 1.830 0.434 0.846 0.917 0.333 CB 1.171 13 residues pruned to eliminate duplicates Z: 14 16.441 1.955 0.590 0.763 1.000 0.846 CB 1.161 15 residues pruned to eliminate duplicates Z: 15 15.273 1.871 0.656 0.701 0.929 0.714 CB 1.181 14 residues pruned to eliminate duplicates Z: 12 14.858 2.024 0.287 0.869 1.000 0.818 CB 1.257 12 residues pruned to eliminate duplicates Z: 12 15.178 2.062 0.516 0.737 1.000 0.818 CB 1.184 12 residues pruned to eliminate duplicates Z: 15 14.878 1.938 0.619 0.673 0.929 0.714 CB 1.164 15 residues pruned to eliminate duplicates Z: 15 17.353 1.963 0.630 0.617 1.000 0.857 CB 1.298 16 residues pruned to eliminate duplicates Z: 13 16.654 1.968 0.701 0.870 0.917 0.833 CB 1.144 13 residues pruned to eliminate duplicates Z: 13 15.117 1.960 0.643 0.814 0.833 0.583 CB 1.238 13 residues pruned to eliminate duplicates Z: 15 21.645 1.981 0.779 0.701 1.000 0.786 CB 1.367 14 residues pruned to eliminate duplicates Z: 13 14.451 1.949 0.754 0.812 1.000 0.667 CB 0.931 13 residues pruned to eliminate duplicates Z: 14 16.692 1.985 0.865 0.653 0.923 0.769 CB 1.175 14 residues pruned to eliminate duplicates Z: 14 13.885 1.936 0.749 0.671 0.846 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 9 4.804 1.870 -0.106 0.395 0.875 0.000 CB 1.297 9 residues pruned to eliminate duplicates Z: 11 4.464 1.818 -0.076 0.301 0.900 0.100 CB 1.165 Z: 7 5.942 1.498 0.717 0.496 1.000 0.167 N 0.947 7 residues pruned to eliminate duplicates Z: 6 8.830 1.937 0.273 0.568 1.000 0.600 CB 1.498 7 residues pruned to eliminate duplicates Z: 6 6.531 1.675 0.640 0.667 1.000 0.600 N 0.911 6 residues pruned to eliminate duplicates Z: 16 10.187 1.786 0.362 0.495 1.000 0.600 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 6.410 1.675 0.634 0.519 0.833 0.500 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 6.016 1.467 1.133 0.616 1.000 0.200 CB 0.771 6 residues pruned to eliminate duplicates Z: 10 5.946 1.827 0.792 0.201 0.667 0.222 CB 1.296 Z: 6 2.990 1.794 -0.071 0.315 1.000 0.400 CB 0.984 6 residues pruned to eliminate duplicates Z: 19 9.886 1.740 0.521 0.450 0.778 0.389 N 1.191 24 residues pruned to eliminate duplicates Z: 9 4.354 1.573 0.283 0.567 0.750 0.500 CB 0.953 Z: 13 13.265 1.784 0.265 0.804 1.000 0.917 CB 1.301 22 residues pruned to eliminate duplicates Z: 17 5.573 1.688 0.407 0.420 0.625 0.438 CB 1.021 17 residues pruned to eliminate duplicates Z: 10 7.086 1.682 0.276 0.457 0.889 0.556 N 1.294 Z: 10 8.211 1.755 0.318 0.738 0.889 0.667 CB 1.076 10 residues pruned to eliminate duplicates Z: 15 10.859 1.768 0.267 0.648 0.857 0.714 N 1.317 22 residues pruned to eliminate duplicates Z: 13 12.486 1.701 0.441 0.828 0.917 0.833 CB 1.208 13 residues pruned to eliminate duplicates Z: 10 16.554 1.678 0.773 0.868 1.000 0.778 N 1.356 10 residues pruned to eliminate duplicates Z: 15 11.595 1.603 0.646 0.769 0.857 0.571 CB 1.080 15 residues pruned to eliminate duplicates Z: 12 12.353 1.823 0.860 0.474 0.818 0.545 N 1.378 12 residues pruned to eliminate duplicates Z: 6 7.649 1.737 0.482 0.811 0.800 0.600 N 1.267 6 residues pruned to eliminate duplicates Z: 13 11.049 1.785 0.636 0.481 0.917 0.500 N 1.214 13 residues pruned to eliminate duplicates Z: 23 9.902 1.638 0.569 0.409 0.864 0.455 CB 1.047 29 residues pruned to eliminate duplicates Z: 8 5.695 1.654 0.462 0.706 0.714 0.714 N 1.033 8 residues pruned to eliminate duplicates Z: 14 15.512 1.968 0.357 0.636 0.923 0.692 CB 1.537 14 residues pruned to eliminate duplicates Z: 16 17.360 1.940 0.375 0.734 0.933 0.733 CB 1.460 16 residues pruned to eliminate duplicates Z: 22 13.271 1.946 0.462 0.499 0.714 0.524 CB 1.426 22 residues pruned to eliminate duplicates Z: 13 14.180 2.102 0.650 0.682 0.750 0.583 CB 1.332 13 residues pruned to eliminate duplicates Z: 14 14.133 2.056 0.446 0.576 0.846 0.692 N 1.448 14 residues pruned to eliminate duplicates Z: 8 10.178 2.167 0.305 0.544 0.857 0.714 CB 1.520 8 residues pruned to eliminate duplicates Z: 15 14.455 2.075 0.398 0.572 0.857 0.500 N 1.449 15 residues pruned to eliminate duplicates Z: 17 18.479 2.072 0.608 0.578 0.875 0.562 CB 1.470 17 residues pruned to eliminate duplicates Z: 13 14.377 2.115 0.591 0.560 0.750 0.667 N 1.551 13 residues pruned to eliminate duplicates Z: 14 13.813 2.145 0.248 0.627 0.846 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 16 19.088 2.115 0.364 0.660 0.933 0.667 CB 1.579 16 residues pruned to eliminate duplicates Z: 14 16.106 2.055 0.459 0.685 0.846 0.769 CB 1.486 14 residues pruned to eliminate duplicates Z: 15 12.577 2.012 0.531 0.610 0.786 0.714 CB 1.252 15 residues pruned to eliminate duplicates Z: 14 22.403 2.197 0.371 0.747 1.000 0.769 CB 1.654 15 residues pruned to eliminate duplicates Z: 14 20.423 1.973 0.767 0.692 0.923 0.615 CB 1.476 14 residues pruned to eliminate duplicates Z: 17 10.021 2.011 0.395 0.373 0.750 0.438 CB 1.364 12 residues pruned to eliminate duplicates Z: 6 4.529 1.881 0.210 0.289 0.800 0.400 CB 1.409 6 residues pruned to eliminate duplicates Z: 6 6.468 1.654 0.648 0.461 0.800 0.000 N 1.380 6 residues pruned to eliminate duplicates Z: 14 11.052 1.727 0.530 0.548 0.846 0.462 CB 1.308 14 residues pruned to eliminate duplicates Z: 11 12.313 1.930 0.349 0.555 1.000 0.500 CB 1.418 11 residues pruned to eliminate duplicates Z: 12 10.911 1.801 0.452 0.532 0.909 0.545 CB 1.342 12 residues pruned to eliminate duplicates Z: 20 9.954 1.690 0.399 0.360 0.947 0.474 CB 1.185 20 residues pruned to eliminate duplicates Z: 20 9.126 1.781 0.306 0.430 0.947 0.526 CB 1.021 20 residues pruned to eliminate duplicates Z: 17 8.903 1.748 0.548 0.465 0.812 0.375 CB 1.050 17 residues pruned to eliminate duplicates Z: 39 24.683 1.912 0.493 0.577 0.921 0.632 CB 1.414 46 residues pruned to eliminate duplicates Z: 7 2.592 1.457 0.217 0.350 0.667 0.333 O 1.053 7 residues pruned to eliminate duplicates Z: 35 18.640 1.899 0.480 0.472 0.853 0.471 CB 1.372 35 residues pruned to eliminate duplicates Z: 19 7.158 1.813 0.243 0.343 0.778 0.389 CB 1.142 19 residues pruned to eliminate duplicates Z: 13 5.059 1.786 0.195 0.252 0.750 0.333 CB 1.212 13 residues pruned to eliminate duplicates Z: 13 6.313 1.925 0.163 0.438 0.750 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 29 12.323 1.790 0.333 0.434 0.821 0.393 CB 1.272 29 residues pruned to eliminate duplicates Z: 9 6.951 1.762 0.267 0.447 1.000 0.375 CB 1.163 9 residues pruned to eliminate duplicates Z: 25 17.503 1.963 0.469 0.590 0.833 0.458 CB 1.364 25 residues pruned to eliminate duplicates Z: 16 5.198 1.871 0.080 0.351 0.667 0.333 CB 1.171 16 residues pruned to eliminate duplicates Z: 22 18.700 1.909 0.453 0.699 0.810 0.571 CB 1.517 22 residues pruned to eliminate duplicates Z: 14 5.073 1.921 0.031 0.432 0.615 0.308 CB 1.238 14 residues pruned to eliminate duplicates Z: 15 17.614 1.993 0.604 0.589 0.857 0.571 CB 1.578 15 residues pruned to eliminate duplicates Z: 25 14.416 2.044 0.245 0.618 0.833 0.583 CB 1.241 25 residues pruned to eliminate duplicates Z: 18 21.360 2.068 0.536 0.738 0.882 0.706 CB 1.494 18 residues pruned to eliminate duplicates Z: 15 22.059 2.084 0.645 0.748 1.000 0.857 CB 1.379 15 residues pruned to eliminate duplicates Z: 16 21.910 2.167 0.453 0.816 1.000 0.867 CB 1.366 16 residues pruned to eliminate duplicates Z: 23 18.276 2.047 0.467 0.654 0.864 0.682 CB 1.303 23 residues pruned to eliminate duplicates Z: 26 20.022 2.021 0.326 0.681 0.880 0.720 CB 1.437 26 residues pruned to eliminate duplicates Z: 15 25.576 2.155 0.609 0.836 1.000 0.857 CB 1.476 15 residues pruned to eliminate duplicates Z: 23 24.065 1.940 0.571 0.746 0.955 0.682 CB 1.416 23 residues pruned to eliminate duplicates Z: 16 26.621 2.114 0.657 0.805 1.000 0.867 CB 1.505 16 residues pruned to eliminate duplicates Z: 20 21.793 1.953 0.703 0.694 0.947 0.632 CB 1.329 20 residues pruned to eliminate duplicates Z: 15 27.911 2.131 0.777 0.852 1.000 0.786 CB 1.457 15 residues pruned to eliminate duplicates Z: 21 27.374 1.961 0.667 0.820 1.000 0.800 CB 1.419 21 residues pruned to eliminate duplicates Z: 17 24.547 2.095 0.726 0.750 0.938 0.812 CB 1.449 17 residues pruned to eliminate duplicates Z: 22 26.579 1.963 0.679 0.777 1.000 0.762 CB 1.378 22 residues pruned to eliminate duplicates Z: 18 31.952 2.051 0.885 0.845 1.000 0.882 CB 1.490 21 residues pruned to eliminate duplicates Z: 16 26.734 2.012 0.855 0.845 0.867 0.800 CB 1.588 16 residues pruned to eliminate duplicates Z: 28 17.644 1.784 0.645 0.585 0.889 0.630 CB 1.199 28 residues pruned to eliminate duplicates Z: 7 4.050 1.624 0.274 0.420 0.833 0.500 N 1.043 3 residues pruned to eliminate duplicates 265 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 14 D: 12 E: 9 F: 16 G: 12 H: 8 I: 12 J: 19 K: 14 L: 15 M: 28 N: 28 O: 15 P: 45 CC for partial structure against native data = 19.27 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.513, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2623 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 503 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 27.341 1.984 0.547 0.834 1.000 0.733 CA 1.725 B: 15 17.450 2.043 0.468 0.815 0.929 0.786 CB 1.274 C: 11 15.255 2.110 0.231 0.904 1.000 1.000 CB 1.324 D: 16 17.916 1.940 0.611 0.818 0.933 0.733 CB 1.203 15 residues pruned to eliminate duplicates E: 12 15.888 2.038 0.559 0.828 0.909 0.818 CB 1.249 11 residues pruned to eliminate duplicates F: 17 30.705 2.025 0.600 0.895 1.000 0.688 N 1.699 16 residues pruned to eliminate duplicates G: 14 11.066 1.900 0.422 0.756 0.923 0.692 CB 0.980 14 residues pruned to eliminate duplicates H: 12 13.314 1.920 0.562 0.769 1.000 0.727 CB 1.054 12 residues pruned to eliminate duplicates I: 12 27.518 2.057 0.733 0.884 1.000 0.909 CB 1.682 12 residues pruned to eliminate duplicates J: 16 33.621 1.975 0.906 0.856 1.000 0.733 CB 1.701 16 residues pruned to eliminate duplicates K: 14 8.425 1.858 0.315 0.502 0.846 0.692 CB 1.129 L: 16 26.119 1.970 0.653 0.859 0.933 0.867 CB 1.632 16 residues pruned to eliminate duplicates M: 10 17.414 2.054 0.808 0.843 1.000 0.778 CB 1.164 N: 11 4.330 1.737 0.214 0.385 0.800 0.500 CB 0.917 O: 15 24.416 2.052 0.630 0.797 0.929 0.786 CB 1.619 14 residues pruned to eliminate duplicates P: 10 10.202 1.904 0.346 0.587 1.000 0.667 CB 1.221 11 residues pruned to eliminate duplicates Q: 6 12.701 2.140 0.462 0.703 1.000 0.800 CA 1.508 R: 17 9.459 1.641 0.042 0.780 0.938 0.562 CB 1.153 S: 15 32.832 2.061 0.706 0.916 1.000 0.857 CB 1.763 15 residues pruned to eliminate duplicates T: 12 23.678 1.946 0.987 0.801 1.000 0.545 CB 1.419 12 residues pruned to eliminate duplicates U: 12 11.349 1.849 0.600 0.837 0.818 0.727 CB 1.058 V: 14 10.744 1.789 0.265 0.850 0.923 0.692 CB 1.057 14 residues pruned to eliminate duplicates W: 8 10.249 1.881 0.629 0.784 0.714 0.714 CB 1.378 X: 22 14.614 2.002 0.407 0.480 0.857 0.667 CB 1.348 6 residues pruned to eliminate duplicates Y: 12 9.307 1.888 0.705 0.559 0.727 0.636 CB 1.132 12 residues pruned to eliminate duplicates Z: 16 24.176 2.000 0.746 0.762 0.867 0.667 CB 1.635 16 residues pruned to eliminate duplicates Z: 14 13.251 1.831 0.577 0.757 0.923 0.615 CB 1.097 12 residues pruned to eliminate duplicates Z: 6 6.797 1.584 0.168 0.880 1.000 1.000 N 1.191 Z: 7 7.234 2.003 0.486 0.784 0.833 0.500 N 0.927 7 residues pruned to eliminate duplicates Z: 12 10.741 1.805 0.505 0.754 0.727 0.636 CB 1.307 8 residues pruned to eliminate duplicates Z: 9 9.517 1.848 0.432 0.516 0.875 0.625 N 1.430 Z: 7 6.149 1.925 0.098 0.490 0.833 0.667 O 1.440 7 residues pruned to eliminate duplicates Z: 12 19.780 2.080 0.649 0.831 1.000 0.818 CB 1.306 11 residues pruned to eliminate duplicates Z: 17 21.931 1.789 0.643 0.823 1.000 0.625 N 1.410 17 residues pruned to eliminate duplicates Z: 10 10.138 1.829 0.375 0.750 0.889 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 15 14.488 1.842 0.304 0.759 1.000 0.857 CB 1.281 11 residues pruned to eliminate duplicates Z: 14 13.713 1.749 0.577 0.467 1.000 0.385 N 1.426 11 residues pruned to eliminate duplicates Z: 14 10.860 1.674 0.411 0.738 0.923 0.769 CB 1.116 12 residues pruned to eliminate duplicates Z: 11 25.733 2.064 0.749 0.896 1.000 0.900 CB 1.615 11 residues pruned to eliminate duplicates Z: 8 12.106 1.950 0.716 0.521 1.000 0.714 CB 1.339 Z: 16 11.264 1.716 0.740 0.643 0.867 0.533 CB 0.983 14 residues pruned to eliminate duplicates Z: 10 13.933 2.140 0.721 0.789 0.778 0.778 CB 1.257 12 residues pruned to eliminate duplicates Z: 13 11.333 1.761 0.466 0.826 0.917 0.750 CB 1.042 Z: 14 11.975 1.853 0.399 0.521 1.000 0.692 CB 1.254 Z: 7 3.512 1.806 0.356 0.538 0.833 0.500 CB 0.676 7 residues pruned to eliminate duplicates Z: 6 5.537 1.995 0.232 0.818 0.800 0.800 CB 0.955 Z: 15 9.213 1.732 0.158 0.740 0.857 0.643 CB 1.155 15 residues pruned to eliminate duplicates Z: 13 5.824 1.720 0.767 0.285 0.667 0.333 CB 1.058 13 residues pruned to eliminate duplicates Z: 10 6.651 1.517 0.573 0.764 1.000 0.444 CB 0.735 10 residues pruned to eliminate duplicates Z: 12 11.697 1.897 0.223 0.872 0.818 0.636 CB 1.355 14 residues pruned to eliminate duplicates Z: 21 16.155 2.009 0.589 0.506 0.850 0.650 CB 1.323 22 residues pruned to eliminate duplicates Z: 7 3.793 1.749 0.405 0.287 0.667 0.333 CB 1.201 Z: 13 23.133 2.105 0.440 0.903 1.000 0.917 CA 1.570 10 residues pruned to eliminate duplicates Z: 9 7.756 1.700 0.564 0.765 1.000 0.500 CB 0.815 Z: 7 3.592 1.641 0.287 0.619 1.000 0.667 CB 0.620 Z: 9 6.140 1.649 -0.095 0.812 1.000 0.875 O 1.109 Z: 9 13.729 2.029 0.562 0.553 1.000 0.500 CB 1.454 12 residues pruned to eliminate duplicates Z: 13 18.168 1.963 0.707 0.826 0.917 0.750 CB 1.287 12 residues pruned to eliminate duplicates Z: 10 16.010 2.042 0.479 0.881 1.000 0.889 CB 1.280 10 residues pruned to eliminate duplicates Z: 13 12.426 1.762 0.514 0.753 0.833 0.833 N 1.288 12 residues pruned to eliminate duplicates Z: 13 12.833 1.805 0.571 0.776 0.833 0.583 N 1.229 13 residues pruned to eliminate duplicates Z: 9 12.364 1.941 0.518 0.902 0.875 0.750 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 9.460 1.788 0.948 0.475 0.900 0.500 CB 0.979 11 residues pruned to eliminate duplicates Z: 8 3.321 1.638 0.461 0.280 0.857 0.286 CB 0.784 Z: 9 8.391 1.934 0.117 0.536 1.000 0.625 CB 1.326 7 residues pruned to eliminate duplicates Z: 7 5.491 1.802 0.629 0.561 0.667 0.667 CB 1.079 Z: 6 2.614 1.842 0.148 0.450 0.800 0.400 CB 0.728 Z: 13 16.538 1.887 0.858 0.788 0.833 0.667 CB 1.268 13 residues pruned to eliminate duplicates Z: 11 9.618 2.056 0.331 0.471 0.800 0.600 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 13.492 1.941 0.541 0.803 0.889 0.667 CB 1.298 11 residues pruned to eliminate duplicates Z: 34 14.469 1.935 0.293 0.558 0.818 0.576 CB 1.163 23 residues pruned to eliminate duplicates Z: 6 5.158 1.588 0.174 0.736 1.000 0.600 CB 1.001 Z: 9 10.995 1.875 0.390 0.879 1.000 1.000 CB 1.082 Z: 6 3.169 1.657 0.053 0.758 1.000 0.800 CB 0.646 6 1.933 1.615 0.221 0.227 0.600 0.400 C 1.005 ? Z: 6 2.364 1.591 0.012 0.300 0.600 0.600 N 1.369 Z: 14 11.506 1.780 0.478 0.614 0.923 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 7 7.347 1.554 0.494 0.848 1.000 0.833 CB 0.958 8 residues pruned to eliminate duplicates Z: 10 8.536 1.776 0.711 0.523 0.778 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 6 6.442 1.505 0.631 0.771 1.000 0.600 CB 0.924 Z: 9 6.509 1.556 0.170 0.812 1.000 0.750 N 0.964 Z: 10 12.254 1.859 0.577 0.794 0.889 0.778 CB 1.211 9 residues pruned to eliminate duplicates Z: 14 10.840 1.844 0.319 0.454 1.000 0.692 CB 1.295 14 residues pruned to eliminate duplicates Z: 16 29.257 2.030 0.570 0.903 1.000 0.800 CB 1.689 16 residues pruned to eliminate duplicates Z: 7 6.420 1.675 0.139 0.745 0.833 0.833 O 1.323 Z: 12 11.536 1.834 0.555 0.877 0.909 0.727 CB 0.974 12 residues pruned to eliminate duplicates Z: 8 8.431 1.317 0.491 0.913 1.000 0.714 N 1.149 Z: 8 4.363 1.681 0.590 0.805 0.857 0.714 CB 0.551 Z: 9 10.166 1.859 0.419 0.589 1.000 0.375 CB 1.251 8 residues pruned to eliminate duplicates Z: 7 12.968 1.818 0.576 0.825 1.000 0.833 CB 1.394 8 residues pruned to eliminate duplicates Z: 17 32.338 1.930 0.959 0.855 1.000 0.750 CB 1.577 17 residues pruned to eliminate duplicates Z: 6 2.494 1.429 0.801 0.315 0.600 0.400 CB 0.887 Z: 10 6.155 1.752 0.152 0.485 0.889 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 4.099 1.684 0.021 0.533 0.833 0.333 CB 1.131 Z: 6 5.686 1.790 0.603 0.757 0.600 0.600 N 1.175 6 residues pruned to eliminate duplicates Z: 10 2.647 1.692 0.641 0.631 0.556 0.444 CB 0.506 9 residues pruned to eliminate duplicates Z: 11 17.365 1.966 0.487 0.837 1.000 0.800 CB 1.405 15 residues pruned to eliminate duplicates Z: 16 8.884 1.238 0.491 0.825 0.933 0.600 CB 1.004 8 residues pruned to eliminate duplicates Z: 11 13.801 2.068 0.693 0.689 0.800 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 12 11.862 1.857 0.467 0.547 0.909 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 9 10.387 1.858 0.427 0.807 0.875 0.750 CB 1.212 9 residues pruned to eliminate duplicates Z: 6 7.325 2.034 0.437 0.642 0.800 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 10 10.639 1.849 0.381 0.794 0.889 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 9 8.433 1.743 0.396 0.748 0.875 0.750 CB 1.122 8 residues pruned to eliminate duplicates Z: 13 19.330 2.013 0.500 0.872 1.000 0.833 CB 1.348 13 residues pruned to eliminate duplicates Z: 9 3.645 1.673 0.141 0.322 0.625 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 14 19.503 2.025 0.417 0.875 1.000 0.769 CB 1.372 14 residues pruned to eliminate duplicates Z: 13 12.150 1.763 0.585 0.877 1.000 0.500 CB 0.912 13 residues pruned to eliminate duplicates Z: 10 4.338 1.709 0.523 0.233 0.667 0.444 CB 1.137 Z: 16 25.092 2.047 0.539 0.874 1.000 0.933 CB 1.497 16 residues pruned to eliminate duplicates Z: 7 3.612 1.402 0.473 0.242 0.833 0.500 CB 1.154 Z: 9 16.189 1.966 0.350 0.865 1.000 0.750 CB 1.580 9 residues pruned to eliminate duplicates Z: 8 5.393 1.960 0.388 0.644 0.714 0.571 CB 0.918 Z: 13 13.635 1.765 0.536 0.871 0.917 0.667 CB 1.155 17 residues pruned to eliminate duplicates Z: 6 6.758 1.288 1.012 0.590 1.000 0.600 N 1.069 Z: 8 13.056 1.890 1.634 0.727 0.714 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 12 15.089 1.956 0.572 0.873 1.000 0.909 CB 1.078 13 residues pruned to eliminate duplicates Z: 9 2.142 1.501 0.574 0.247 0.500 0.250 CB 0.858 Z: 9 3.358 1.606 0.933 0.235 0.500 0.250 N 1.040 Z: 10 9.930 1.713 0.331 0.783 1.000 0.778 CB 1.132 10 residues pruned to eliminate duplicates Z: 6 2.325 1.413 0.324 0.359 0.600 0.600 N 1.078 Z: 7 5.180 1.590 0.672 0.848 0.833 0.500 CB 0.708 Z: 8 9.076 1.981 0.201 0.772 1.000 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 6 6.293 1.593 0.548 0.792 1.000 0.800 N 0.883 6 residues pruned to eliminate duplicates Z: 7 2.783 1.543 0.301 0.468 0.833 0.667 CB 0.702 Z: 7 2.850 1.706 0.371 0.391 0.667 0.333 CB 0.837 Z: 7 5.534 1.544 0.837 0.329 0.833 0.500 C 1.153 Z: 6 3.268 1.720 0.676 0.362 0.600 0.600 CB 0.980 Z: 11 8.634 1.930 0.247 0.832 0.900 0.700 CB 0.946 11 residues pruned to eliminate duplicates Z: 15 10.574 1.713 0.402 0.504 0.857 0.500 CA 1.367 15 residues pruned to eliminate duplicates Z: 7 5.108 1.729 0.406 0.614 0.833 0.667 CB 0.925 7 residues pruned to eliminate duplicates Z: 8 10.473 1.426 0.907 0.907 1.000 1.000 CB 1.035 7 residues pruned to eliminate duplicates Z: 10 11.206 1.922 0.588 0.489 0.778 0.556 CB 1.591 10 residues pruned to eliminate duplicates Z: 12 8.063 1.859 0.167 0.793 1.000 0.818 CB 0.867 12 residues pruned to eliminate duplicates Z: 6 5.857 2.003 0.218 0.642 1.000 0.800 CB 0.940 Z: 12 4.829 1.625 0.262 0.317 0.818 0.364 CA 1.063 Z: 10 4.519 1.555 0.333 0.407 1.000 0.444 CB 0.802 Z: 13 6.202 1.741 0.101 0.385 0.917 0.750 CB 1.151 15 residues pruned to eliminate duplicates Z: 11 2.746 1.469 0.241 0.264 0.700 0.200 O 0.891 Z: 10 13.229 1.988 0.283 0.826 1.000 0.667 CB 1.304 15 residues pruned to eliminate duplicates Z: 17 11.866 1.698 0.636 0.705 0.750 0.625 CB 1.182 17 residues pruned to eliminate duplicates Z: 10 8.564 1.890 0.542 0.429 0.889 0.444 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 5.508 1.446 0.322 0.525 1.000 0.600 CA 1.258 Z: 8 9.231 1.716 0.475 0.704 1.000 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 6 3.256 1.879 1.479 0.871 1.000 0.600 CB 0.228 Z: 12 10.063 1.751 0.443 0.788 0.818 0.545 N 1.139 12 residues pruned to eliminate duplicates Z: 7 4.371 1.490 0.449 0.459 1.000 0.500 CB 0.862 Z: 6 7.211 1.703 0.757 0.500 1.000 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 25 18.989 1.840 0.404 0.718 0.875 0.708 CB 1.408 25 residues pruned to eliminate duplicates Z: 14 6.375 1.820 0.445 0.370 0.769 0.385 CB 1.005 14 residues pruned to eliminate duplicates 7 1.673 1.583 0.313 0.420 0.667 0.500 CB 0.536 ? Z: 6 7.721 1.384 0.610 0.825 1.000 0.600 O 1.170 Z: 7 5.948 1.684 0.569 0.533 0.833 0.667 N 1.068 Z: 6 5.237 1.442 0.608 0.641 1.000 0.400 N 0.886 Z: 6 2.726 1.627 0.931 0.283 0.400 0.200 N 1.239 Z: 14 9.249 1.908 0.465 0.830 0.923 0.692 CB 0.748 7 residues pruned to eliminate duplicates Z: 15 31.766 2.009 0.783 0.912 1.000 0.929 N 1.679 15 residues pruned to eliminate duplicates Z: 12 6.649 1.608 0.425 0.459 0.818 0.636 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 8.228 1.831 0.233 0.881 1.000 0.750 CB 0.933 9 residues pruned to eliminate duplicates Z: 8 4.101 1.521 0.136 0.512 0.857 0.571 N 1.035 8 residues pruned to eliminate duplicates Z: 13 6.140 1.567 0.452 0.388 0.833 0.333 CB 1.053 Z: 12 11.819 1.910 0.413 0.887 0.909 0.909 CB 1.047 12 residues pruned to eliminate duplicates Z: 9 12.777 1.978 0.670 0.842 0.750 0.625 N 1.359 9 residues pruned to eliminate duplicates Z: 23 16.301 1.895 0.568 0.607 0.909 0.636 CB 1.162 23 residues pruned to eliminate duplicates Z: 10 3.596 1.508 0.233 0.190 0.889 0.444 CB 1.051 Z: 9 9.669 1.584 0.711 0.796 0.875 0.625 CB 1.112 9 residues pruned to eliminate duplicates Z: 7 3.681 1.325 0.688 0.533 0.833 0.333 CB 0.780 Z: 9 7.902 1.718 0.140 0.878 1.000 0.500 CB 1.036 8 residues pruned to eliminate duplicates Z: 9 3.337 1.784 0.182 0.814 0.875 0.875 CB 0.487 11 residues pruned to eliminate duplicates Z: 18 7.289 1.785 0.112 0.337 0.882 0.529 CB 1.206 23 residues pruned to eliminate duplicates 6 1.329 1.593 0.589 0.328 0.400 0.400 CB 0.709 ? Z: 20 15.508 1.910 0.628 0.582 1.000 0.684 CB 1.058 19 residues pruned to eliminate duplicates Z: 18 29.108 1.920 0.856 0.891 1.000 0.824 CB 1.424 18 residues pruned to eliminate duplicates Z: 7 4.449 1.430 0.483 0.566 1.000 0.833 CB 0.803 Z: 7 2.629 1.338 0.994 0.245 0.500 0.333 CA 1.080 Z: 8 4.171 1.823 0.325 0.261 0.714 0.286 CB 1.200 Z: 20 8.598 1.894 0.412 0.353 0.737 0.474 CB 1.174 25 residues pruned to eliminate duplicates Z: 11 5.795 1.488 0.671 0.267 1.000 0.600 CB 0.961 5 residues pruned to eliminate duplicates Z: 7 3.163 1.812 0.481 0.847 1.000 0.833 CB 0.357 5 residues pruned to eliminate duplicates 7 1.962 1.645 -0.143 0.497 0.833 0.667 CB 0.684 ? Z: 7 3.574 1.426 0.419 0.381 0.833 0.333 N 0.982 Z: 7 3.730 1.670 0.104 0.261 0.833 0.333 CB 1.302 Z: 12 12.565 1.923 0.589 0.760 1.000 0.636 CB 0.984 12 residues pruned to eliminate duplicates Z: 13 11.148 1.821 0.558 0.561 0.917 0.667 CB 1.167 13 residues pruned to eliminate duplicates Z: 8 4.840 1.215 0.693 0.775 0.857 0.857 CB 0.814 Z: 7 3.362 1.577 -0.007 0.732 0.833 0.667 CB 0.854 7 residues pruned to eliminate duplicates Z: 11 7.258 1.769 0.246 0.511 0.700 0.600 N 1.472 11 residues pruned to eliminate duplicates Z: 6 5.067 1.583 0.421 0.486 0.800 0.400 CA 1.276 Z: 15 11.199 1.881 0.435 0.599 0.857 0.429 CB 1.177 15 residues pruned to eliminate duplicates Z: 8 13.597 2.006 0.678 0.809 0.857 0.571 N 1.361 8 residues pruned to eliminate duplicates Z: 10 7.161 1.690 0.100 0.840 0.889 0.667 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 3.143 1.317 0.528 0.376 0.833 0.500 N 0.873 Z: 9 12.322 1.824 0.837 0.712 0.875 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 3.753 1.085 0.539 0.621 1.000 0.600 N 0.897 8 1.843 1.626 0.286 0.332 0.429 0.286 CB 0.934 ? 7 1.393 1.846 0.516 0.419 0.500 0.333 CB 0.442 ? Z: 11 4.506 1.666 0.392 0.354 0.700 0.300 CB 1.027 11 residues pruned to eliminate duplicates Z: 11 5.085 1.526 0.182 0.483 0.900 0.500 CB 1.008 Z: 11 6.840 1.440 0.549 0.813 0.900 0.700 CB 0.821 8 residues pruned to eliminate duplicates Z: 7 3.323 1.356 0.634 0.432 0.833 0.500 N 0.789 Z: 12 18.349 2.089 0.783 0.812 1.000 0.818 CB 1.133 12 residues pruned to eliminate duplicates Z: 6 4.155 1.475 0.049 0.459 1.000 0.600 CB 1.251 Z: 7 3.745 1.736 0.645 0.183 0.833 0.333 O 0.942 Z: 6 3.677 1.587 0.216 0.456 0.800 0.800 CA 1.114 Z: 7 3.100 1.511 0.439 0.498 0.667 0.667 CB 0.875 Z: 8 5.556 1.311 0.919 0.413 1.000 0.286 N 0.915 6 1.818 1.602 0.784 0.183 0.400 0.200 CB 1.041 ? Z: 8 4.447 1.417 0.651 0.191 0.857 0.429 N 1.213 Z: 7 3.364 1.326 0.656 0.667 0.833 0.500 CB 0.643 Z: 9 2.591 1.359 0.520 0.190 0.625 0.375 CB 1.029 6 1.753 1.032 0.329 0.427 0.800 0.600 CB 0.771 ? Z: 12 5.065 1.729 0.389 0.359 0.727 0.455 CB 1.018 12 residues pruned to eliminate duplicates Z: 8 2.422 1.327 0.190 0.305 0.714 0.429 CB 1.009 Z: 14 23.427 2.119 0.468 0.889 1.000 0.923 CB 1.504 16 residues pruned to eliminate duplicates 6 1.482 1.457 0.068 0.145 0.600 0.200 C 1.100 ? Using tripeptides from previous cycle as seeds Z: 9 3.729 1.644 0.044 0.152 1.000 0.500 CB 1.177 Z: 8 7.408 1.654 0.296 0.833 0.714 0.714 CB 1.372 7 residues pruned to eliminate duplicates Z: 9 8.324 1.633 0.318 0.844 0.875 0.625 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 10.584 1.453 0.812 0.852 0.909 0.727 CB 0.986 9 residues pruned to eliminate duplicates Z: 14 10.329 1.446 0.486 0.827 0.923 0.846 CB 1.089 12 residues pruned to eliminate duplicates Z: 13 18.668 2.001 0.604 0.784 0.833 0.750 N 1.569 13 residues pruned to eliminate duplicates Z: 13 17.091 2.048 0.589 0.703 0.917 0.583 N 1.375 13 residues pruned to eliminate duplicates Z: 10 13.050 1.929 0.788 0.610 0.889 0.444 N 1.278 10 residues pruned to eliminate duplicates Z: 12 15.943 1.968 0.698 0.582 0.909 0.545 N 1.462 22 residues pruned to eliminate duplicates Z: 14 17.195 1.969 0.711 0.630 0.923 0.615 N 1.356 14 residues pruned to eliminate duplicates Z: 15 14.891 1.911 0.583 0.568 0.929 0.357 N 1.327 15 residues pruned to eliminate duplicates Z: 11 13.401 1.920 0.771 0.517 1.000 0.600 N 1.226 11 residues pruned to eliminate duplicates Z: 14 21.250 2.014 0.786 0.751 0.923 0.615 CB 1.419 14 residues pruned to eliminate duplicates Z: 10 19.186 1.873 0.875 0.813 0.889 0.778 O 1.561 10 residues pruned to eliminate duplicates Z: 14 14.403 1.975 0.488 0.628 1.000 0.385 CB 1.206 14 residues pruned to eliminate duplicates Z: 12 18.194 2.013 0.826 0.619 0.909 0.636 N 1.467 12 residues pruned to eliminate duplicates Z: 7 2.757 1.640 0.177 0.619 0.667 0.167 CB 0.782 7 residues pruned to eliminate duplicates Z: 10 8.739 1.602 0.190 0.830 1.000 0.889 N 1.148 10 residues pruned to eliminate duplicates Z: 11 9.468 1.494 0.444 0.790 0.900 0.600 CB 1.196 12 residues pruned to eliminate duplicates Z: 9 7.067 1.575 0.149 0.780 1.000 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 8 7.404 1.615 0.375 0.578 0.857 0.857 CB 1.364 8 residues pruned to eliminate duplicates Z: 7 6.403 1.556 0.362 0.787 0.833 0.833 CB 1.150 8 residues pruned to eliminate duplicates Z: 8 8.092 1.635 0.286 0.832 1.000 0.857 N 1.092 8 residues pruned to eliminate duplicates Z: 6 2.107 1.490 0.107 0.590 0.800 0.400 CB 0.655 5 residues pruned to eliminate duplicates Z: 8 6.785 1.547 0.244 0.620 1.000 0.143 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 3.913 1.896 0.228 0.288 0.833 0.167 CB 1.045 6 residues pruned to eliminate duplicates Z: 11 16.223 1.976 0.469 0.732 0.900 0.800 N 1.594 17 residues pruned to eliminate duplicates Z: 12 15.924 1.767 0.549 0.784 1.000 0.727 N 1.366 13 residues pruned to eliminate duplicates Z: 10 16.103 1.893 0.776 0.734 0.889 0.667 N 1.456 9 residues pruned to eliminate duplicates Z: 11 13.037 1.916 0.533 0.771 0.700 0.500 CB 1.578 11 residues pruned to eliminate duplicates Z: 8 10.080 1.973 0.470 0.668 0.857 0.857 N 1.312 8 residues pruned to eliminate duplicates Z: 10 12.084 1.786 0.511 0.675 1.000 0.778 N 1.270 10 residues pruned to eliminate duplicates Z: 9 12.353 1.896 0.938 0.634 0.750 0.625 CB 1.396 9 residues pruned to eliminate duplicates Z: 16 7.584 1.636 0.598 0.386 0.733 0.467 CB 1.152 16 residues pruned to eliminate duplicates Z: 14 11.034 1.819 0.512 0.580 0.846 0.538 N 1.218 14 residues pruned to eliminate duplicates Z: 9 13.612 1.971 0.746 0.668 0.875 0.750 N 1.369 9 residues pruned to eliminate duplicates Z: 23 12.984 1.973 0.456 0.358 0.864 0.545 CB 1.300 23 residues pruned to eliminate duplicates Z: 6 5.878 1.761 0.726 0.223 0.800 0.400 CB 1.496 6 residues pruned to eliminate duplicates Z: 13 13.287 1.967 0.686 0.509 0.833 0.667 CB 1.376 13 residues pruned to eliminate duplicates Z: 23 15.103 2.039 0.506 0.480 0.818 0.591 CB 1.307 24 residues pruned to eliminate duplicates Z: 7 6.222 1.522 0.363 0.822 1.000 0.667 CB 0.926 Z: 6 4.647 1.434 0.470 0.654 0.800 0.400 CB 1.068 6 residues pruned to eliminate duplicates Z: 6 3.691 1.471 0.368 0.461 0.800 0.400 N 1.066 6 residues pruned to eliminate duplicates Z: 6 5.068 1.386 0.572 0.687 0.800 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 6 2.130 1.421 0.511 0.450 0.600 0.400 CB 0.778 6 residues pruned to eliminate duplicates Z: 13 11.692 1.861 0.480 0.770 0.917 0.750 CB 1.052 12 residues pruned to eliminate duplicates Z: 11 12.861 1.911 0.409 0.821 1.000 0.800 CB 1.144 12 residues pruned to eliminate duplicates Z: 11 8.435 1.897 0.411 0.828 1.000 0.700 CB 0.750 11 residues pruned to eliminate duplicates Z: 13 11.652 1.871 0.411 0.773 0.917 0.833 CB 1.091 13 residues pruned to eliminate duplicates Z: 13 9.882 1.873 0.278 0.758 0.917 0.833 CB 1.034 13 residues pruned to eliminate duplicates Z: 12 12.628 1.946 0.341 0.793 1.000 0.818 CB 1.129 12 residues pruned to eliminate duplicates Z: 12 10.915 1.942 0.237 0.868 1.000 0.727 CB 1.001 12 residues pruned to eliminate duplicates Z: 11 14.591 1.991 0.536 0.831 1.000 0.600 CB 1.134 12 residues pruned to eliminate duplicates Z: 12 11.125 1.954 0.431 0.842 0.909 0.727 CB 0.983 12 residues pruned to eliminate duplicates Z: 14 10.064 1.829 0.715 0.720 0.923 0.769 CB 0.790 14 residues pruned to eliminate duplicates Z: 7 9.128 1.675 0.641 0.587 1.000 0.333 N 1.248 7 residues pruned to eliminate duplicates Z: 18 22.828 2.186 0.474 0.679 0.882 0.706 CB 1.652 26 residues pruned to eliminate duplicates Z: 19 23.121 2.111 0.523 0.639 0.889 0.611 CB 1.674 19 residues pruned to eliminate duplicates Z: 17 23.454 2.142 0.499 0.686 0.938 0.750 CB 1.642 17 residues pruned to eliminate duplicates Z: 20 18.805 2.034 0.558 0.613 0.842 0.526 CB 1.453 21 residues pruned to eliminate duplicates Z: 11 16.862 1.937 0.525 0.705 0.900 0.700 CA 1.664 11 residues pruned to eliminate duplicates Z: 19 19.127 2.054 0.541 0.599 0.889 0.611 CB 1.458 20 residues pruned to eliminate duplicates Z: 16 21.448 1.970 0.362 0.871 0.933 0.800 CB 1.613 15 residues pruned to eliminate duplicates Z: 17 20.842 1.889 0.482 0.799 1.000 0.625 CB 1.432 17 residues pruned to eliminate duplicates Z: 20 16.821 2.066 0.383 0.564 0.842 0.632 CB 1.508 20 residues pruned to eliminate duplicates Z: 19 15.819 1.995 0.576 0.525 0.778 0.222 N 1.488 19 residues pruned to eliminate duplicates Z: 17 19.314 2.112 0.280 0.709 0.938 0.750 CB 1.576 17 residues pruned to eliminate duplicates Z: 19 14.818 2.027 0.520 0.518 0.833 0.444 CB 1.336 20 residues pruned to eliminate duplicates Z: 10 12.575 1.844 0.351 0.880 1.000 0.778 CB 1.219 10 residues pruned to eliminate duplicates Z: 11 11.315 1.688 0.484 0.687 0.900 0.400 CB 1.337 9 residues pruned to eliminate duplicates Z: 10 9.217 1.721 0.461 0.752 0.889 0.667 CB 1.098 10 residues pruned to eliminate duplicates Z: 10 10.042 1.776 0.366 0.840 0.889 0.333 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 8.337 1.814 0.256 0.735 0.875 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 10.215 1.638 0.544 0.649 1.000 0.500 CB 1.243 9 residues pruned to eliminate duplicates Z: 9 10.577 1.867 0.373 0.867 1.000 0.625 CB 1.067 9 residues pruned to eliminate duplicates Z: 10 7.766 1.755 0.282 0.826 0.889 0.556 N 0.977 10 residues pruned to eliminate duplicates Z: 13 13.175 1.820 0.394 0.801 1.000 0.417 CB 1.152 12 residues pruned to eliminate duplicates Z: 13 10.220 1.780 0.225 0.871 0.917 0.667 CB 1.077 13 residues pruned to eliminate duplicates Z: 13 11.811 1.803 0.410 0.811 0.833 0.667 CB 1.228 13 residues pruned to eliminate duplicates Z: 13 17.560 2.030 0.723 0.696 0.917 0.750 CB 1.323 10 residues pruned to eliminate duplicates Z: 14 20.673 2.069 0.655 0.700 1.000 0.846 CB 1.395 14 residues pruned to eliminate duplicates Z: 15 16.968 1.999 0.592 0.671 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 15 16.804 2.061 0.704 0.648 0.857 0.571 CB 1.300 15 residues pruned to eliminate duplicates Z: 15 17.337 2.031 0.703 0.681 0.857 0.643 CB 1.323 15 residues pruned to eliminate duplicates Z: 14 22.143 2.089 0.703 0.742 1.000 0.692 CB 1.390 14 residues pruned to eliminate duplicates Z: 13 23.331 1.996 0.927 0.806 1.000 0.667 CB 1.341 13 residues pruned to eliminate duplicates Z: 12 22.027 2.092 0.836 0.778 1.000 0.818 CB 1.353 12 residues pruned to eliminate duplicates Z: 12 22.900 2.125 0.717 0.829 1.000 1.000 CB 1.425 12 residues pruned to eliminate duplicates Z: 12 7.461 1.706 0.648 0.387 0.636 0.364 N 1.417 12 residues pruned to eliminate duplicates Z: 7 16.156 2.039 0.725 0.759 1.000 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 13 12.104 1.905 0.639 0.695 0.833 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 11 6.483 1.585 0.628 0.189 0.900 0.400 CB 1.281 6 residues pruned to eliminate duplicates 6 1.897 1.384 0.901 0.425 0.400 0.200 CB 0.872 ? Z: 9 5.980 1.591 0.123 0.370 1.000 0.750 CA 1.360 9 residues pruned to eliminate duplicates Z: 23 20.265 1.854 0.449 0.691 0.955 0.500 CB 1.415 22 residues pruned to eliminate duplicates Z: 7 2.980 1.376 0.481 0.293 0.833 0.500 O 0.904 7 residues pruned to eliminate duplicates Z: 20 13.343 1.834 0.312 0.645 0.842 0.737 CB 1.320 20 residues pruned to eliminate duplicates Z: 18 10.759 1.858 0.313 0.570 0.824 0.529 N 1.214 18 residues pruned to eliminate duplicates Z: 23 14.919 1.874 0.444 0.587 0.818 0.682 CB 1.322 23 residues pruned to eliminate duplicates Z: 18 14.361 1.904 0.504 0.587 0.824 0.471 N 1.358 18 residues pruned to eliminate duplicates Z: 22 13.536 1.877 0.274 0.581 0.905 0.619 CB 1.262 22 residues pruned to eliminate duplicates Z: 25 13.740 1.808 0.348 0.528 0.917 0.458 CB 1.222 25 residues pruned to eliminate duplicates Z: 22 10.882 1.806 0.212 0.515 0.905 0.619 CB 1.182 22 residues pruned to eliminate duplicates Z: 21 16.933 1.858 0.454 0.606 0.950 0.700 CB 1.334 21 residues pruned to eliminate duplicates Z: 22 13.726 1.877 0.484 0.550 0.857 0.524 CB 1.195 22 residues pruned to eliminate duplicates Z: 23 12.245 1.805 0.386 0.499 0.818 0.409 CB 1.276 23 residues pruned to eliminate duplicates Z: 25 15.826 1.795 0.441 0.605 0.875 0.667 CB 1.291 25 residues pruned to eliminate duplicates Z: 20 12.482 1.819 0.555 0.421 0.789 0.421 CB 1.391 20 residues pruned to eliminate duplicates Z: 13 8.882 1.722 0.564 0.401 0.833 0.417 C 1.267 20 residues pruned to eliminate duplicates Z: 20 13.518 1.919 0.504 0.489 0.842 0.579 CB 1.291 21 residues pruned to eliminate duplicates Z: 6 3.147 1.656 -0.031 0.301 0.800 0.800 CB 1.369 6 residues pruned to eliminate duplicates Z: 21 13.141 1.914 0.465 0.358 0.800 0.500 CB 1.527 21 residues pruned to eliminate duplicates Z: 19 13.660 1.927 0.460 0.478 0.833 0.500 CB 1.404 19 residues pruned to eliminate duplicates Z: 21 15.715 1.992 0.455 0.537 0.850 0.450 CB 1.375 21 residues pruned to eliminate duplicates Z: 13 9.751 1.842 0.511 0.519 0.833 0.583 CB 1.191 13 residues pruned to eliminate duplicates Z: 10 11.527 1.882 0.476 0.483 1.000 0.667 CB 1.408 10 residues pruned to eliminate duplicates Z: 16 8.776 1.893 0.506 0.386 0.733 0.533 CB 1.222 16 residues pruned to eliminate duplicates Z: 19 11.015 1.998 0.578 0.377 0.722 0.556 CB 1.301 19 residues pruned to eliminate duplicates Z: 16 11.612 2.079 0.431 0.472 0.733 0.533 CB 1.414 16 residues pruned to eliminate duplicates Z: 21 9.488 1.855 0.390 0.288 0.800 0.450 CB 1.306 21 residues pruned to eliminate duplicates Z: 11 10.280 1.974 0.349 0.606 0.900 0.600 CB 1.227 11 residues pruned to eliminate duplicates Z: 6 11.217 2.172 0.202 0.829 1.000 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 13 9.662 1.926 0.314 0.516 0.833 0.500 CB 1.302 13 residues pruned to eliminate duplicates Z: 10 10.745 2.109 0.188 0.669 0.889 0.778 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 7.540 2.039 0.242 0.597 0.600 0.500 CB 1.430 11 residues pruned to eliminate duplicates Z: 9 9.404 1.934 0.360 0.647 0.875 0.750 N 1.260 9 residues pruned to eliminate duplicates Z: 12 13.701 1.993 0.498 0.678 0.818 0.636 CB 1.436 12 residues pruned to eliminate duplicates Z: 18 13.367 1.952 0.429 0.541 0.824 0.471 CB 1.356 12 residues pruned to eliminate duplicates Z: 14 14.636 1.981 0.561 0.730 0.846 0.769 CB 1.261 14 residues pruned to eliminate duplicates Z: 13 15.177 2.025 0.541 0.712 0.833 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 11 11.055 1.992 0.243 0.616 0.900 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 15 10.475 1.837 0.301 0.380 0.929 0.571 CB 1.433 15 residues pruned to eliminate duplicates Z: 7 3.476 1.785 0.316 0.229 0.667 0.333 CA 1.242 7 residues pruned to eliminate duplicates Z: 6 6.146 1.858 0.030 0.736 1.000 0.800 CB 1.162 6 residues pruned to eliminate duplicates Z: 8 7.692 1.802 0.247 0.647 1.000 0.857 CB 1.128 8 residues pruned to eliminate duplicates Z: 19 11.629 1.815 0.427 0.453 1.000 0.556 CB 1.111 18 residues pruned to eliminate duplicates Z: 8 13.074 1.909 0.716 0.612 1.000 0.714 N 1.356 8 residues pruned to eliminate duplicates Z: 18 10.172 1.870 0.331 0.486 0.882 0.647 CB 1.140 18 residues pruned to eliminate duplicates Z: 7 7.028 1.859 0.382 0.520 0.833 0.333 N 1.314 Z: 6 8.741 1.686 1.048 0.762 1.000 0.800 N 0.897 7 residues pruned to eliminate duplicates Z: 6 4.933 1.774 0.388 0.374 1.000 0.400 CB 1.025 6 residues pruned to eliminate duplicates Z: 22 13.301 1.883 0.416 0.597 0.857 0.571 CB 1.158 22 residues pruned to eliminate duplicates Z: 13 11.964 1.932 0.498 0.496 0.917 0.333 CB 1.307 13 residues pruned to eliminate duplicates Z: 11 13.347 1.971 0.522 0.549 1.000 0.800 CB 1.341 11 residues pruned to eliminate duplicates Z: 11 12.262 2.008 0.518 0.512 0.900 0.600 CB 1.398 11 residues pruned to eliminate duplicates Z: 11 12.280 2.001 0.399 0.509 1.000 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 19 10.152 1.832 0.382 0.541 0.778 0.444 CB 1.168 19 residues pruned to eliminate duplicates Z: 20 10.864 1.832 0.614 0.371 0.737 0.526 CB 1.314 18 residues pruned to eliminate duplicates Z: 8 4.077 1.362 0.527 0.356 0.714 0.000 O 1.213 8 residues pruned to eliminate duplicates Z: 20 10.706 1.785 0.426 0.454 0.789 0.368 CB 1.281 18 residues pruned to eliminate duplicates Z: 19 26.157 1.979 0.643 0.828 0.944 0.833 CB 1.512 19 residues pruned to eliminate duplicates Z: 17 20.279 1.955 0.408 0.867 0.938 0.875 CB 1.438 17 residues pruned to eliminate duplicates Z: 37 18.971 1.958 0.372 0.533 0.889 0.583 CB 1.282 34 residues pruned to eliminate duplicates Z: 16 29.361 2.010 0.798 0.885 0.933 0.867 N 1.623 16 residues pruned to eliminate duplicates Z: 13 21.562 2.103 0.565 0.888 0.917 0.667 CB 1.486 13 residues pruned to eliminate duplicates Z: 12 22.577 2.089 0.670 0.915 1.000 0.818 CB 1.379 12 residues pruned to eliminate duplicates Z: 28 16.494 1.986 0.393 0.554 0.852 0.556 CB 1.279 28 residues pruned to eliminate duplicates Z: 17 18.645 2.083 0.363 0.800 1.000 0.750 CB 1.263 17 residues pruned to eliminate duplicates Z: 23 17.450 1.932 0.267 0.703 0.909 0.682 CB 1.389 23 residues pruned to eliminate duplicates Z: 17 22.322 2.069 0.414 0.844 1.000 0.812 CB 1.419 17 residues pruned to eliminate duplicates Z: 16 21.302 2.118 0.501 0.781 1.000 0.867 CB 1.349 16 residues pruned to eliminate duplicates Z: 24 23.790 1.952 0.484 0.722 0.957 0.739 CB 1.464 24 residues pruned to eliminate duplicates Z: 19 24.679 2.051 0.722 0.794 0.944 0.722 CB 1.347 19 residues pruned to eliminate duplicates Z: 30 20.907 1.994 0.456 0.672 0.931 0.724 CB 1.226 30 residues pruned to eliminate duplicates Z: 20 26.401 2.032 0.692 0.803 1.000 0.789 CB 1.353 20 residues pruned to eliminate duplicates Z: 7 2.986 1.658 0.136 0.406 0.667 0.333 N 1.072 7 residues pruned to eliminate duplicates Z: 12 5.685 1.709 0.376 0.336 0.909 0.636 CB 0.959 12 residues pruned to eliminate duplicates Z: 9 3.982 1.472 0.356 0.438 0.750 0.500 N 1.003 9 residues pruned to eliminate duplicates Z: 20 9.870 1.870 0.354 0.484 0.842 0.368 CB 1.078 20 residues pruned to eliminate duplicates 272 residues left after pruning, divided into chains as follows: A: 6 B: 17 C: 7 D: 14 E: 14 F: 11 G: 12 H: 11 I: 7 J: 11 K: 20 L: 13 M: 14 N: 23 O: 29 P: 18 Q: 45 CC for partial structure against native data = 20.28 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.517, Connect. = 0.702 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.678, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2622 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 495 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 16.691 2.104 0.522 0.803 1.000 0.818 CB 1.207 B: 12 23.602 2.162 0.589 0.845 1.000 0.909 CB 1.539 12 residues pruned to eliminate duplicates C: 17 26.116 1.880 0.730 0.875 1.000 0.750 CB 1.460 D: 12 24.226 2.084 0.610 0.863 1.000 0.909 CB 1.597 12 residues pruned to eliminate duplicates E: 16 21.658 1.869 0.549 0.825 1.000 0.733 O 1.457 18 residues pruned to eliminate duplicates F: 16 28.005 1.991 0.638 0.853 1.000 0.867 N 1.639 12 residues pruned to eliminate duplicates G: 17 23.114 1.993 0.340 0.893 1.000 0.875 CB 1.554 17 residues pruned to eliminate duplicates H: 12 17.999 1.969 0.692 0.830 1.000 0.909 CB 1.224 I: 11 9.443 1.786 0.509 0.755 0.800 0.600 CB 1.103 J: 16 26.831 2.010 0.597 0.866 0.933 0.800 N 1.694 16 residues pruned to eliminate duplicates K: 15 23.818 2.051 0.520 0.876 1.000 0.857 CB 1.483 15 residues pruned to eliminate duplicates L: 13 14.687 1.954 0.428 0.843 0.917 0.833 CB 1.235 12 residues pruned to eliminate duplicates M: 15 24.582 2.058 0.461 0.819 0.929 0.714 N 1.784 15 residues pruned to eliminate duplicates N: 12 6.037 1.899 0.413 0.381 0.727 0.545 CB 1.058 O: 15 28.491 2.003 0.534 0.929 1.000 1.000 N 1.734 15 residues pruned to eliminate duplicates P: 7 5.842 1.806 0.318 0.484 0.833 0.500 CB 1.221 Q: 12 13.754 1.964 0.376 0.829 0.909 0.909 CB 1.270 R: 12 16.850 1.905 0.684 0.710 0.909 0.636 N 1.439 S: 16 23.621 1.985 0.443 0.918 1.000 0.933 CB 1.501 16 residues pruned to eliminate duplicates T: 12 22.183 2.118 0.713 0.814 1.000 0.909 CB 1.403 12 residues pruned to eliminate duplicates U: 9 7.780 1.609 0.349 0.847 1.000 0.625 CB 0.941 V: 14 15.319 1.552 0.967 0.857 0.923 0.692 CB 1.111 W: 23 17.903 1.924 0.530 0.496 0.955 0.727 CB 1.365 X: 12 11.678 2.044 0.322 0.784 0.909 0.727 CB 1.116 12 residues pruned to eliminate duplicates Y: 12 11.446 1.828 0.248 0.823 1.000 0.818 CB 1.144 Z: 18 11.981 1.772 0.307 0.504 1.000 0.706 CB 1.250 Z: 6 8.932 1.987 0.687 0.477 1.000 0.400 CA 1.220 Z: 14 26.320 2.103 0.631 0.803 0.923 0.846 CB 1.769 14 residues pruned to eliminate duplicates Z: 17 14.887 1.968 0.486 0.543 0.875 0.688 CB 1.395 17 residues pruned to eliminate duplicates Z: 6 5.370 1.698 0.390 0.347 0.800 0.600 O 1.502 Z: 13 11.919 1.823 0.628 0.670 0.750 0.500 N 1.320 13 residues pruned to eliminate duplicates Z: 15 9.295 1.730 0.364 0.409 0.929 0.571 CB 1.248 Z: 12 12.663 1.790 0.452 0.787 0.818 0.818 N 1.394 13 residues pruned to eliminate duplicates Z: 11 18.692 2.110 0.410 0.823 1.000 0.700 CB 1.502 12 residues pruned to eliminate duplicates Z: 6 7.859 1.822 0.299 0.720 0.800 0.800 O 1.521 Z: 6 7.923 1.806 0.654 0.774 1.000 0.600 N 0.931 6 residues pruned to eliminate duplicates Z: 12 11.968 1.799 0.551 0.730 0.818 0.636 CB 1.285 12 residues pruned to eliminate duplicates Z: 12 7.005 1.798 0.120 0.691 0.727 0.545 CB 1.212 12 residues pruned to eliminate duplicates Z: 10 11.224 1.756 0.764 0.859 1.000 0.667 CB 0.889 10 residues pruned to eliminate duplicates Z: 7 4.781 1.711 0.526 0.646 0.500 0.500 N 1.304 6 residues pruned to eliminate duplicates Z: 10 8.159 1.693 0.397 0.815 1.000 1.000 CB 0.874 8 residues pruned to eliminate duplicates Z: 11 16.448 1.984 0.602 0.853 1.000 0.800 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 10.053 1.886 0.640 0.577 0.875 0.500 N 1.219 9 residues pruned to eliminate duplicates Z: 8 9.864 1.961 0.703 0.572 0.857 0.571 CB 1.216 9 residues pruned to eliminate duplicates Z: 23 12.243 1.869 0.481 0.415 0.818 0.545 CB 1.260 23 residues pruned to eliminate duplicates Z: 6 8.036 1.945 0.488 0.714 0.800 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 6 12.302 2.189 0.419 0.840 1.000 0.800 CB 1.321 6 residues pruned to eliminate duplicates Z: 7 6.016 1.585 0.365 0.754 1.000 0.500 CB 0.906 4 residues pruned to eliminate duplicates Z: 11 15.489 1.931 0.595 0.825 0.800 0.700 CB 1.500 11 residues pruned to eliminate duplicates Z: 7 6.585 1.798 0.195 0.539 0.833 0.500 CA 1.444 Z: 11 27.146 2.241 0.837 0.866 1.000 0.700 CB 1.527 11 residues pruned to eliminate duplicates 6 1.563 1.420 0.427 0.309 0.600 0.400 CB 0.711 ? Z: 13 5.678 1.484 0.900 0.271 0.583 0.250 O 1.292 13 residues pruned to eliminate duplicates Z: 11 3.431 1.568 0.012 0.751 0.900 0.500 CB 0.608 Z: 16 6.154 1.824 0.420 0.741 0.867 0.667 CB 0.570 Z: 13 16.921 1.990 0.231 0.902 1.000 0.833 CB 1.422 16 residues pruned to eliminate duplicates Z: 15 12.467 1.884 0.501 0.750 0.929 0.786 CB 1.015 11 residues pruned to eliminate duplicates Z: 13 14.254 1.718 0.656 0.890 1.000 0.667 CB 1.041 13 residues pruned to eliminate duplicates Z: 11 14.384 1.954 0.586 0.838 1.000 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 21 12.908 1.960 0.365 0.558 0.750 0.650 CB 1.360 26 residues pruned to eliminate duplicates Z: 13 22.077 2.023 0.776 0.868 1.000 1.000 CB 1.297 13 residues pruned to eliminate duplicates Z: 7 6.122 1.563 1.023 0.654 0.833 0.500 CB 0.822 Z: 8 9.247 1.829 0.333 0.773 1.000 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 13 11.686 1.739 0.412 0.782 0.917 0.750 N 1.169 13 residues pruned to eliminate duplicates Z: 9 10.424 1.936 0.601 0.668 0.750 0.625 CB 1.357 9 residues pruned to eliminate duplicates Z: 6 3.368 1.749 -0.011 0.478 0.800 0.400 CB 1.113 Z: 10 5.917 1.639 0.153 0.781 0.889 0.556 CB 0.917 10 residues pruned to eliminate duplicates Z: 9 14.893 1.808 0.938 0.829 0.875 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 7 6.363 1.894 0.160 0.818 1.000 0.833 CB 0.897 6 residues pruned to eliminate duplicates Z: 8 3.697 1.559 0.498 0.353 0.857 0.714 CB 0.818 Z: 10 6.830 1.595 0.620 0.407 0.778 0.333 N 1.248 7 residues pruned to eliminate duplicates Z: 11 4.245 1.547 0.229 0.255 0.900 0.500 CB 1.038 11 residues pruned to eliminate duplicates Z: 9 5.343 1.606 0.395 0.393 0.750 0.375 CB 1.258 Z: 15 25.971 1.998 0.687 0.808 0.929 0.643 N 1.696 15 residues pruned to eliminate duplicates Z: 13 7.592 1.770 0.420 0.443 0.917 0.583 CB 1.009 13 residues pruned to eliminate duplicates Z: 12 12.681 1.815 0.740 0.774 0.727 0.727 N 1.307 12 residues pruned to eliminate duplicates Z: 8 10.046 1.670 0.709 0.774 0.857 0.857 CB 1.218 8 residues pruned to eliminate duplicates Z: 16 9.911 1.943 0.413 0.388 0.733 0.467 CB 1.430 18 residues pruned to eliminate duplicates Z: 8 5.365 1.556 0.910 0.281 0.857 0.429 N 1.020 Z: 14 21.435 2.007 0.531 0.805 0.923 0.769 CB 1.606 14 residues pruned to eliminate duplicates 6 1.561 1.412 0.430 0.296 0.600 0.400 CB 0.724 ? Z: 6 3.993 1.840 0.341 0.680 0.800 0.800 CB 0.767 Z: 11 9.436 1.926 0.158 0.757 0.900 0.800 CB 1.183 11 residues pruned to eliminate duplicates Z: 22 10.270 1.863 0.249 0.457 0.905 0.429 CB 1.112 15 residues pruned to eliminate duplicates 6 1.660 1.760 0.176 0.292 0.600 0.400 CB 0.755 ? Z: 24 17.383 1.908 0.608 0.556 0.870 0.696 CB 1.287 24 residues pruned to eliminate duplicates Z: 16 13.351 1.788 0.629 0.723 0.867 0.667 CB 1.116 15 residues pruned to eliminate duplicates Z: 25 10.573 1.751 0.452 0.420 0.875 0.458 CB 1.054 27 residues pruned to eliminate duplicates Z: 9 8.064 1.746 0.287 0.574 0.875 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 15 22.215 1.970 0.429 0.842 1.000 0.786 CB 1.571 15 residues pruned to eliminate duplicates Z: 17 17.287 1.994 0.334 0.674 1.000 0.750 CB 1.383 13 residues pruned to eliminate duplicates Z: 13 15.937 1.968 0.532 0.860 0.917 0.750 CB 1.224 13 residues pruned to eliminate duplicates Z: 10 8.196 1.744 0.381 0.819 0.778 0.778 CB 1.107 Z: 10 6.128 1.852 0.301 0.802 1.000 0.667 CB 0.651 Z: 8 6.050 1.655 0.480 0.518 0.714 0.571 CB 1.283 8 residues pruned to eliminate duplicates Z: 8 12.300 1.762 0.860 0.915 1.000 1.000 CB 1.003 9 residues pruned to eliminate duplicates Z: 6 6.517 1.639 0.544 0.561 1.000 0.400 CB 1.086 Z: 8 3.665 1.818 0.398 0.187 0.714 0.429 N 1.110 Z: 7 5.468 1.589 0.310 0.576 0.833 0.667 CA 1.196 7 residues pruned to eliminate duplicates Z: 9 3.552 1.462 0.553 0.688 1.000 0.625 CB 0.466 Z: 10 7.702 1.930 0.437 0.765 0.778 0.667 CB 0.941 Z: 14 14.691 1.691 0.653 0.927 0.923 0.846 CB 1.107 13 residues pruned to eliminate duplicates Z: 6 6.962 1.882 0.392 0.844 1.000 0.800 CB 0.884 6 residues pruned to eliminate duplicates Z: 9 8.534 1.577 0.313 0.676 1.000 0.625 N 1.240 Z: 18 10.142 2.004 0.188 0.381 0.824 0.412 CB 1.424 16 residues pruned to eliminate duplicates Z: 8 5.018 1.633 0.087 0.597 0.857 0.571 CB 1.136 Z: 7 2.967 1.345 0.682 0.683 1.000 0.667 N 0.453 Z: 16 26.812 2.032 0.520 0.883 1.000 0.800 CB 1.621 16 residues pruned to eliminate duplicates Z: 6 7.480 1.634 0.417 0.881 1.000 1.000 CB 1.046 6 residues pruned to eliminate duplicates Z: 11 10.302 1.724 0.362 0.873 1.000 0.700 CB 1.011 11 residues pruned to eliminate duplicates Z: 7 2.671 1.438 0.465 0.414 0.667 0.667 CB 0.850 Z: 9 4.797 1.614 0.282 0.768 0.750 0.750 CB 0.862 9 residues pruned to eliminate duplicates Z: 6 3.477 1.585 0.243 0.401 0.800 0.600 CB 1.094 13 residues pruned to eliminate duplicates Z: 18 7.565 1.943 0.007 0.344 0.882 0.412 CB 1.260 18 residues pruned to eliminate duplicates Z: 12 8.134 1.730 0.696 0.497 0.818 0.727 CB 1.024 12 residues pruned to eliminate duplicates Z: 10 2.591 1.390 0.533 0.524 0.889 0.556 CB 0.445 16 residues pruned to eliminate duplicates Z: 11 10.613 1.859 0.473 0.465 1.000 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 10 6.516 1.710 0.324 0.627 0.889 0.556 CB 0.957 Z: 14 9.456 1.747 0.393 0.606 0.923 0.692 CB 1.056 14 residues pruned to eliminate duplicates Z: 11 11.803 1.594 0.711 0.890 1.000 1.000 CB 0.985 11 residues pruned to eliminate duplicates Z: 23 16.095 1.943 0.300 0.638 0.955 0.682 CB 1.250 23 residues pruned to eliminate duplicates Z: 15 13.126 1.987 0.483 0.476 0.929 0.643 CB 1.314 15 residues pruned to eliminate duplicates Z: 6 4.860 1.889 0.103 0.623 0.800 0.800 CB 1.161 Z: 10 7.851 1.659 0.486 0.826 1.000 0.778 CB 0.801 Z: 17 7.336 1.781 0.421 0.491 0.875 0.562 CB 0.835 Z: 9 9.728 1.838 0.506 0.635 0.875 0.750 CB 1.251 9 residues pruned to eliminate duplicates Z: 11 13.907 1.765 0.373 0.923 1.000 1.000 CB 1.275 11 residues pruned to eliminate duplicates Z: 9 5.384 1.784 0.417 0.424 0.875 0.375 CB 0.931 7 residues pruned to eliminate duplicates Z: 16 14.654 1.791 0.345 0.757 0.867 0.600 O 1.442 16 residues pruned to eliminate duplicates Z: 8 8.840 1.750 0.523 0.687 0.857 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 8 2.771 1.629 1.162 0.877 0.857 0.714 CB 0.252 Z: 8 7.394 1.921 0.621 0.288 0.857 0.714 CB 1.329 8 residues pruned to eliminate duplicates 6 0.885 1.636 0.236 0.258 0.400 0.200 CB 0.646 ? Z: 11 8.551 1.698 0.556 0.582 0.900 0.900 CB 1.052 11 residues pruned to eliminate duplicates Z: 7 7.935 1.946 0.284 0.814 1.000 1.000 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 4.179 1.972 0.323 0.610 1.000 0.600 CB 0.645 6 residues pruned to eliminate duplicates Z: 10 4.329 1.581 0.764 0.336 0.556 0.333 CB 1.115 Z: 9 5.572 1.653 0.399 0.540 0.875 0.625 CB 0.936 9 residues pruned to eliminate duplicates Z: 14 7.219 1.738 0.257 0.465 0.923 0.692 CB 1.029 14 residues pruned to eliminate duplicates Z: 9 2.129 2.031 0.717 0.804 0.875 0.625 CB 0.189 9 residues pruned to eliminate duplicates Z: 22 14.570 1.844 0.468 0.626 0.810 0.524 CB 1.288 25 residues pruned to eliminate duplicates Z: 6 3.241 1.444 0.221 0.470 0.800 0.800 CA 1.060 Z: 12 17.318 1.839 0.528 0.779 0.909 0.727 N 1.598 12 residues pruned to eliminate duplicates Z: 12 5.665 1.590 0.383 0.373 0.818 0.636 CB 1.087 12 residues pruned to eliminate duplicates Z: 7 4.738 1.536 0.455 0.643 0.667 0.667 N 1.136 7 residues pruned to eliminate duplicates Z: 13 19.702 1.831 0.709 0.866 1.000 0.833 CB 1.330 13 residues pruned to eliminate duplicates Z: 7 3.372 1.404 0.183 0.511 0.667 0.333 N 1.230 Z: 7 10.314 2.005 0.622 0.571 0.833 0.833 CB 1.451 20 residues pruned to eliminate duplicates Z: 16 24.705 1.949 0.552 0.914 1.000 0.867 CB 1.492 16 residues pruned to eliminate duplicates Z: 8 3.180 1.419 -0.135 0.570 0.857 0.571 CB 1.067 Z: 7 7.038 1.488 0.281 0.757 1.000 0.833 CB 1.199 Z: 8 6.794 1.915 0.344 0.412 0.857 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 8 4.543 1.586 0.444 0.422 0.714 0.286 CB 1.138 8 residues pruned to eliminate duplicates Z: 8 5.567 1.901 0.141 0.408 1.000 0.429 CB 1.068 Z: 11 7.121 1.880 0.205 0.419 0.800 0.400 CB 1.352 10 residues pruned to eliminate duplicates Z: 6 4.205 1.517 0.571 0.385 0.800 0.400 CB 1.114 Z: 6 7.697 1.786 0.349 0.645 1.000 0.600 CB 1.247 8 residues pruned to eliminate duplicates Z: 17 8.166 1.925 0.320 0.377 0.812 0.562 CB 1.128 17 residues pruned to eliminate duplicates Z: 6 5.907 1.845 0.653 0.703 1.000 0.600 CB 0.720 6 residues pruned to eliminate duplicates Z: 9 4.557 1.417 0.807 0.337 0.750 0.500 CB 1.002 Z: 6 6.148 1.835 0.158 0.713 0.800 0.800 CB 1.334 6 residues pruned to eliminate duplicates Z: 12 5.115 1.594 0.370 0.460 0.818 0.455 CB 0.900 12 residues pruned to eliminate duplicates Z: 7 3.956 1.769 -0.148 0.563 1.000 0.500 CB 1.008 7 residues pruned to eliminate duplicates 6 1.751 1.454 0.258 0.460 0.600 0.400 CB 0.743 ? Z: 10 8.605 1.898 0.424 0.733 0.889 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 9 4.544 1.594 0.353 0.420 0.750 0.250 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 2.707 1.298 0.554 0.332 0.833 0.667 CB 0.790 Z: 10 14.508 1.948 0.559 0.791 1.000 0.556 CB 1.233 10 residues pruned to eliminate duplicates Z: 6 3.262 1.439 0.352 0.266 0.800 0.200 CB 1.223 Z: 6 4.938 1.409 1.129 0.442 0.800 0.600 O 0.977 Z: 11 15.702 1.934 0.755 0.845 0.900 0.800 CB 1.209 11 residues pruned to eliminate duplicates Z: 7 6.879 1.717 0.281 0.570 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 11 7.219 1.505 0.086 0.873 1.000 0.800 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 3.499 1.509 0.279 0.567 0.714 0.143 N 0.899 Z: 19 11.277 1.905 0.381 0.450 0.944 0.611 CB 1.126 19 residues pruned to eliminate duplicates Z: 7 3.096 1.291 0.011 0.434 1.000 0.500 CB 1.037 6 1.775 1.484 0.405 0.792 1.000 0.800 CB 0.295 ? Z: 7 10.954 1.782 0.285 0.856 1.000 0.833 CB 1.440 8 residues pruned to eliminate duplicates Z: 6 2.774 1.261 0.000 0.544 1.000 0.600 N 0.942 4 residues pruned to eliminate duplicates Z: 12 11.172 1.712 0.246 0.907 1.000 0.909 CB 1.123 11 residues pruned to eliminate duplicates Z: 6 3.045 1.464 0.315 0.574 0.800 0.800 O 0.823 Z: 6 5.716 1.344 0.499 0.829 1.000 1.000 CB 0.955 Z: 14 10.342 1.929 0.225 0.672 0.846 0.769 CB 1.224 14 residues pruned to eliminate duplicates Z: 6 4.914 1.552 0.108 0.611 1.000 0.800 CA 1.150 6 residues pruned to eliminate duplicates Z: 7 4.519 1.810 0.165 0.730 0.833 0.833 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 3.473 1.569 0.306 0.613 0.833 0.667 CB 0.746 7 residues pruned to eliminate duplicates Z: 11 6.171 1.462 0.347 0.689 0.900 0.500 CB 0.926 11 residues pruned to eliminate duplicates Z: 8 3.858 1.821 0.228 0.304 0.714 0.429 CB 1.135 6 1.389 1.221 -0.200 0.565 1.000 0.400 CB 0.598 ? Z: 9 5.549 1.303 0.730 0.724 0.750 0.625 N 0.948 Z: 15 23.156 1.924 0.786 0.841 0.929 0.500 CB 1.447 15 residues pruned to eliminate duplicates Z: 6 8.329 1.351 0.818 0.863 1.000 1.000 N 1.113 9 residues pruned to eliminate duplicates Z: 8 13.681 1.866 0.761 0.837 0.857 0.571 N 1.373 8 residues pruned to eliminate duplicates Z: 7 2.867 1.762 0.145 0.547 0.833 0.667 CB 0.665 Z: 16 6.598 1.827 0.276 0.204 0.733 0.467 CB 1.415 16 residues pruned to eliminate duplicates Z: 11 10.620 1.750 0.663 0.746 0.800 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 6 4.697 1.695 0.470 0.570 1.000 0.600 CB 0.788 6 residues pruned to eliminate duplicates Z: 9 6.532 1.799 0.099 0.826 0.875 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 9 4.317 1.555 0.560 0.350 0.625 0.500 CA 1.184 9 residues pruned to eliminate duplicates Z: 11 11.258 1.758 0.689 0.462 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 9 5.485 1.689 0.526 0.598 1.000 0.875 CB 0.686 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.694 1.810 0.237 0.456 1.000 0.500 CB 1.277 6 residues pruned to eliminate duplicates Z: 13 10.599 1.721 0.186 0.911 1.000 0.917 CB 1.063 13 residues pruned to eliminate duplicates Z: 10 13.844 1.813 0.586 0.795 1.000 1.000 CB 1.239 10 residues pruned to eliminate duplicates Z: 11 12.745 1.709 0.603 0.771 0.900 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 14 12.762 1.705 0.788 0.624 0.923 0.615 CB 1.119 14 residues pruned to eliminate duplicates Z: 16 11.716 1.790 0.566 0.649 0.800 0.533 CB 1.174 16 residues pruned to eliminate duplicates Z: 17 15.714 1.641 0.754 0.698 0.938 0.438 CB 1.215 17 residues pruned to eliminate duplicates Z: 15 16.005 1.731 0.914 0.745 0.857 0.571 CB 1.210 15 residues pruned to eliminate duplicates Z: 16 17.695 1.735 0.833 0.735 0.933 0.467 CB 1.246 15 residues pruned to eliminate duplicates Z: 14 17.325 1.730 0.945 0.852 0.923 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 14 7.497 1.649 0.970 0.543 0.692 0.462 CB 0.887 14 residues pruned to eliminate duplicates Z: 12 4.324 1.524 0.464 0.453 0.818 0.545 CB 0.749 12 residues pruned to eliminate duplicates Z: 11 9.739 1.628 0.701 0.595 0.900 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 6 2.696 1.379 0.399 0.462 0.600 0.400 O 1.083 6 residues pruned to eliminate duplicates Z: 6 2.564 1.927 0.016 0.178 0.800 0.200 CB 1.080 6 residues pruned to eliminate duplicates Z: 8 4.876 1.799 0.160 0.272 0.857 0.429 CB 1.336 8 residues pruned to eliminate duplicates Z: 6 3.997 1.570 0.373 0.362 1.000 0.400 O 0.962 6 residues pruned to eliminate duplicates Z: 11 8.349 1.703 0.288 0.579 1.000 0.700 CB 1.115 11 residues pruned to eliminate duplicates Z: 10 6.236 1.706 0.184 0.554 1.000 0.778 CB 0.977 10 residues pruned to eliminate duplicates Z: 13 5.146 1.578 0.313 0.489 0.833 0.500 CB 0.870 13 residues pruned to eliminate duplicates Z: 12 4.201 1.570 0.270 0.388 0.909 0.545 CB 0.787 12 residues pruned to eliminate duplicates Z: 11 7.370 1.701 0.380 0.519 0.900 0.700 CB 1.082 11 residues pruned to eliminate duplicates Z: 11 6.195 1.619 0.294 0.479 0.800 0.600 CB 1.193 11 residues pruned to eliminate duplicates Z: 6 7.374 1.747 0.454 0.679 0.800 0.600 N 1.376 6 residues pruned to eliminate duplicates Z: 13 8.529 1.546 0.333 0.763 0.833 0.583 CB 1.135 11 residues pruned to eliminate duplicates Z: 11 9.405 1.722 0.255 0.860 0.900 0.700 CB 1.125 11 residues pruned to eliminate duplicates Z: 12 10.381 1.623 0.328 0.797 0.909 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 10 14.731 2.027 0.744 0.720 0.889 0.778 N 1.280 10 residues pruned to eliminate duplicates Z: 11 11.822 1.966 0.533 0.646 0.800 0.500 N 1.353 11 residues pruned to eliminate duplicates Z: 8 8.243 1.738 0.641 0.574 1.000 0.714 N 1.017 8 residues pruned to eliminate duplicates Z: 7 5.124 1.801 0.897 0.470 0.833 0.500 CB 0.758 7 residues pruned to eliminate duplicates Z: 9 9.376 1.924 0.651 0.724 0.875 0.500 N 0.975 9 residues pruned to eliminate duplicates Z: 11 13.617 2.007 0.631 0.697 0.900 0.700 N 1.221 11 residues pruned to eliminate duplicates Z: 11 10.868 1.792 0.666 0.597 0.900 0.700 N 1.166 11 residues pruned to eliminate duplicates Z: 14 17.065 1.897 0.661 0.719 0.923 0.769 N 1.334 14 residues pruned to eliminate duplicates Z: 13 12.781 1.897 0.523 0.700 0.833 0.583 CB 1.277 13 residues pruned to eliminate duplicates Z: 11 10.867 1.815 0.488 0.565 0.900 0.700 N 1.327 11 residues pruned to eliminate duplicates Z: 10 13.957 1.873 0.941 0.460 1.000 0.556 CA 1.334 10 residues pruned to eliminate duplicates Z: 11 15.241 1.965 0.739 0.721 0.800 0.500 N 1.445 11 residues pruned to eliminate duplicates Z: 8 5.621 1.511 0.123 0.648 1.000 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 9 5.449 1.578 0.212 0.712 0.875 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 5.300 1.590 0.170 0.753 0.875 0.625 CB 0.918 9 residues pruned to eliminate duplicates Z: 7 6.379 1.581 0.588 0.756 0.833 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 7 4.463 1.627 0.663 0.524 0.667 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 8 3.096 1.423 0.348 0.386 0.857 0.429 CB 0.802 8 residues pruned to eliminate duplicates Z: 7 3.954 1.738 0.067 0.593 0.833 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 3.344 1.643 0.203 0.526 0.833 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 11 5.513 1.736 0.340 0.261 0.800 0.500 N 1.231 9 residues pruned to eliminate duplicates Z: 11 12.951 1.958 0.347 0.741 0.900 0.600 N 1.390 11 residues pruned to eliminate duplicates Z: 15 11.286 1.731 0.308 0.560 0.929 0.571 N 1.354 15 residues pruned to eliminate duplicates Z: 15 13.156 1.790 0.358 0.636 0.929 0.571 CB 1.371 14 residues pruned to eliminate duplicates Z: 12 12.827 1.825 0.599 0.709 0.818 0.636 N 1.339 12 residues pruned to eliminate duplicates Z: 12 11.364 1.841 0.396 0.685 0.818 0.545 N 1.375 12 residues pruned to eliminate duplicates Z: 11 16.238 1.920 1.023 0.728 0.700 0.600 N 1.537 13 residues pruned to eliminate duplicates Z: 13 13.612 1.746 0.694 0.689 0.833 0.667 N 1.340 13 residues pruned to eliminate duplicates Z: 9 10.576 1.939 0.678 0.617 0.875 0.625 N 1.176 9 residues pruned to eliminate duplicates Z: 9 7.094 1.659 0.522 0.525 0.875 0.750 CB 1.107 9 residues pruned to eliminate duplicates Z: 20 9.595 1.816 0.442 0.381 0.842 0.526 CB 1.133 20 residues pruned to eliminate duplicates Z: 23 13.705 1.936 0.548 0.489 0.773 0.636 CB 1.276 23 residues pruned to eliminate duplicates Z: 7 6.817 1.607 0.377 0.504 1.000 0.500 CA 1.253 7 residues pruned to eliminate duplicates Z: 22 20.033 2.010 0.578 0.516 0.952 0.619 CB 1.424 22 residues pruned to eliminate duplicates Z: 7 4.650 1.690 0.363 0.565 0.667 0.333 CB 1.161 Z: 6 3.343 1.699 0.312 0.511 0.600 0.200 N 1.105 6 residues pruned to eliminate duplicates Z: 7 3.730 1.630 0.264 0.461 0.833 0.667 CB 0.923 7 residues pruned to eliminate duplicates Z: 6 4.516 1.719 0.223 0.565 0.800 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 7 7.772 1.944 0.612 0.761 0.833 0.667 CB 0.964 7 residues pruned to eliminate duplicates Z: 12 9.741 1.845 0.532 0.717 0.909 0.818 CB 0.940 13 residues pruned to eliminate duplicates Z: 11 10.900 1.954 0.110 0.897 1.000 0.900 CB 1.138 11 residues pruned to eliminate duplicates Z: 11 13.181 1.999 0.538 0.772 0.900 0.800 CB 1.185 11 residues pruned to eliminate duplicates Z: 12 12.561 1.904 0.473 0.731 0.909 0.727 CB 1.207 12 residues pruned to eliminate duplicates Z: 12 13.872 1.879 0.608 0.757 0.909 0.818 CB 1.212 12 residues pruned to eliminate duplicates Z: 12 12.879 1.830 0.390 0.839 1.000 0.818 CB 1.140 12 residues pruned to eliminate duplicates Z: 11 15.002 1.977 0.697 0.792 1.000 0.700 CB 1.094 11 residues pruned to eliminate duplicates Z: 12 14.333 1.903 0.591 0.725 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 19 19.473 1.945 0.484 0.701 0.833 0.667 CB 1.589 18 residues pruned to eliminate duplicates Z: 19 20.177 1.761 0.502 0.791 0.944 0.722 CB 1.474 17 residues pruned to eliminate duplicates Z: 15 23.516 2.025 0.575 0.853 0.857 0.714 N 1.700 15 residues pruned to eliminate duplicates Z: 20 12.233 1.938 0.197 0.502 0.842 0.368 CB 1.434 20 residues pruned to eliminate duplicates Z: 21 18.073 2.006 0.460 0.598 0.900 0.500 CB 1.396 21 residues pruned to eliminate duplicates Z: 19 22.877 2.101 0.748 0.590 0.833 0.500 CB 1.616 22 residues pruned to eliminate duplicates Z: 14 31.993 2.078 0.911 0.853 1.000 0.615 CB 1.652 14 residues pruned to eliminate duplicates Z: 16 18.563 2.082 0.534 0.692 0.867 0.733 CB 1.452 16 residues pruned to eliminate duplicates Z: 20 19.573 2.046 0.556 0.590 0.895 0.579 CB 1.446 20 residues pruned to eliminate duplicates Z: 20 18.103 2.074 0.488 0.601 0.842 0.526 CB 1.451 20 residues pruned to eliminate duplicates Z: 18 22.482 2.164 0.546 0.656 0.882 0.706 CB 1.598 18 residues pruned to eliminate duplicates Z: 13 8.624 1.783 0.483 0.476 0.750 0.250 O 1.286 13 residues pruned to eliminate duplicates Z: 12 7.944 2.042 0.513 0.539 0.636 0.455 N 1.173 13 residues pruned to eliminate duplicates Z: 15 18.824 2.217 0.424 0.727 0.786 0.643 CB 1.652 15 residues pruned to eliminate duplicates Z: 21 15.308 1.930 0.547 0.533 0.800 0.400 N 1.388 20 residues pruned to eliminate duplicates Z: 10 12.603 1.828 0.565 0.831 0.889 0.333 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 10.719 1.709 0.877 0.749 0.778 0.667 N 1.147 10 residues pruned to eliminate duplicates Z: 11 8.972 1.668 0.692 0.667 0.800 0.500 N 1.077 10 residues pruned to eliminate duplicates Z: 8 12.933 1.876 0.627 0.839 0.857 0.429 CB 1.396 8 residues pruned to eliminate duplicates Z: 7 14.243 1.908 0.814 0.887 1.000 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 12 8.363 1.623 0.452 0.700 0.909 0.455 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 5.305 1.640 0.364 0.795 1.000 0.429 CB 0.692 4 residues pruned to eliminate duplicates Z: 13 11.267 1.725 0.550 0.862 0.917 0.250 CB 0.975 13 residues pruned to eliminate duplicates Z: 17 16.457 1.920 0.744 0.556 0.875 0.688 CB 1.329 15 residues pruned to eliminate duplicates Z: 13 10.828 1.986 0.263 0.645 0.833 0.667 CB 1.305 13 residues pruned to eliminate duplicates Z: 13 16.476 2.088 0.864 0.631 0.833 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 15 16.174 2.061 0.680 0.572 0.929 0.714 CB 1.255 15 residues pruned to eliminate duplicates Z: 15 16.783 2.002 0.768 0.638 0.929 0.500 CB 1.199 15 residues pruned to eliminate duplicates Z: 14 16.447 1.932 0.762 0.749 0.923 0.692 CB 1.161 17 residues pruned to eliminate duplicates Z: 12 18.107 2.054 0.755 0.833 0.818 0.636 CB 1.389 12 residues pruned to eliminate duplicates Z: 16 18.661 1.945 0.714 0.615 0.933 0.667 CB 1.389 14 residues pruned to eliminate duplicates Z: 13 22.767 2.036 0.744 0.840 1.000 0.917 CB 1.381 13 residues pruned to eliminate duplicates Z: 14 19.469 2.158 0.538 0.704 1.000 0.692 CB 1.351 14 residues pruned to eliminate duplicates Z: 15 21.493 2.042 0.813 0.636 1.000 0.500 CB 1.366 15 residues pruned to eliminate duplicates Z: 14 11.818 1.917 0.751 0.762 0.769 0.615 CB 1.006 14 residues pruned to eliminate duplicates Z: 18 11.331 1.807 0.346 0.617 0.706 0.588 CB 1.433 18 residues pruned to eliminate duplicates Z: 6 3.392 1.462 0.515 0.464 0.800 0.600 N 0.888 6 residues pruned to eliminate duplicates Z: 13 9.955 1.712 0.584 0.533 0.833 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 18 11.745 1.840 0.357 0.664 0.765 0.353 N 1.282 18 residues pruned to eliminate duplicates Z: 17 12.620 1.803 0.549 0.602 0.812 0.500 N 1.261 17 residues pruned to eliminate duplicates Z: 13 9.155 1.792 0.113 0.534 0.917 0.583 CB 1.398 13 residues pruned to eliminate duplicates Z: 12 11.539 1.921 0.060 0.614 1.000 0.455 N 1.533 12 residues pruned to eliminate duplicates Z: 17 8.118 1.750 0.382 0.575 0.688 0.438 N 1.136 17 residues pruned to eliminate duplicates Z: 15 11.358 1.868 0.382 0.590 0.857 0.500 N 1.259 15 residues pruned to eliminate duplicates Z: 25 17.661 1.776 0.402 0.661 0.958 0.542 CB 1.301 22 residues pruned to eliminate duplicates Z: 12 14.152 1.832 0.372 0.872 1.000 0.818 CB 1.237 15 residues pruned to eliminate duplicates Z: 11 12.798 1.921 0.457 0.873 0.900 0.800 CB 1.169 11 residues pruned to eliminate duplicates Z: 15 9.553 1.778 0.392 0.566 0.929 0.786 CB 1.042 15 residues pruned to eliminate duplicates Z: 14 6.858 1.726 0.476 0.378 0.615 0.385 N 1.382 14 residues pruned to eliminate duplicates Z: 9 11.550 1.845 0.461 0.814 1.000 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 12 9.723 1.833 0.265 0.814 0.909 0.545 CB 1.059 12 residues pruned to eliminate duplicates Z: 20 14.605 1.824 0.674 0.509 0.842 0.368 N 1.292 20 residues pruned to eliminate duplicates Z: 8 7.336 1.763 0.534 0.463 0.714 0.286 CB 1.491 8 residues pruned to eliminate duplicates Z: 17 8.282 1.780 0.311 0.440 0.750 0.625 CB 1.258 10 residues pruned to eliminate duplicates Z: 6 6.450 1.564 0.735 0.434 1.000 0.600 O 1.138 6 residues pruned to eliminate duplicates Z: 13 8.512 1.940 0.438 0.364 0.750 0.583 CB 1.359 20 residues pruned to eliminate duplicates Z: 7 3.448 1.526 0.330 0.307 0.833 0.333 CB 1.031 7 residues pruned to eliminate duplicates Z: 11 6.570 1.924 0.218 0.416 0.600 0.600 CB 1.614 11 residues pruned to eliminate duplicates Z: 23 10.272 1.894 0.298 0.474 0.773 0.409 CB 1.184 23 residues pruned to eliminate duplicates Z: 20 12.422 1.956 0.219 0.508 0.789 0.421 CB 1.501 20 residues pruned to eliminate duplicates Z: 21 11.426 1.887 0.347 0.391 0.800 0.300 CB 1.410 21 residues pruned to eliminate duplicates Z: 12 7.360 1.936 0.387 0.491 0.727 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 7 7.330 2.092 0.390 0.522 0.833 0.167 CB 1.208 7 residues pruned to eliminate duplicates Z: 9 9.265 2.115 0.213 0.509 1.000 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 11 7.706 2.030 -0.135 0.616 0.900 0.700 CB 1.381 11 residues pruned to eliminate duplicates Z: 14 12.094 1.978 0.229 0.632 0.846 0.538 CB 1.440 14 residues pruned to eliminate duplicates Z: 13 12.258 1.982 0.397 0.735 0.833 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 10 16.828 2.059 0.622 0.872 1.000 0.778 CB 1.224 11 residues pruned to eliminate duplicates Z: 16 12.693 1.853 0.213 0.718 0.933 0.667 CB 1.282 16 residues pruned to eliminate duplicates Z: 14 12.492 2.075 0.313 0.672 0.769 0.692 CB 1.411 13 residues pruned to eliminate duplicates Z: 13 16.224 2.017 0.606 0.756 0.833 0.750 CB 1.382 14 residues pruned to eliminate duplicates Z: 11 12.064 2.108 0.250 0.717 0.800 0.700 CB 1.487 10 residues pruned to eliminate duplicates Z: 12 15.187 2.035 0.312 0.762 0.909 0.636 N 1.496 12 residues pruned to eliminate duplicates Z: 16 9.352 2.041 0.144 0.422 0.733 0.467 CB 1.528 11 residues pruned to eliminate duplicates Z: 6 3.391 1.505 0.817 0.476 1.000 0.600 CA 0.568 6 residues pruned to eliminate duplicates Z: 10 6.058 1.711 0.401 0.610 0.778 0.667 CB 0.976 8 residues pruned to eliminate duplicates Z: 7 9.650 1.852 0.400 0.541 1.000 0.500 N 1.459 7 residues pruned to eliminate duplicates Z: 16 10.533 1.699 0.466 0.461 0.933 0.467 CB 1.218 9 residues pruned to eliminate duplicates Z: 6 3.435 1.465 0.342 0.564 0.800 0.200 N 0.917 6 residues pruned to eliminate duplicates Z: 27 17.947 1.967 0.405 0.646 0.885 0.654 CB 1.256 26 residues pruned to eliminate duplicates 7 1.659 1.580 0.435 0.247 0.667 0.500 CB 0.600 ? Z: 6 5.047 1.467 0.660 0.314 1.000 0.400 CB 1.139 6 residues pruned to eliminate duplicates Z: 25 17.035 2.044 0.257 0.633 0.833 0.625 CB 1.433 25 residues pruned to eliminate duplicates Z: 24 19.617 2.066 0.328 0.667 0.957 0.652 CB 1.336 24 residues pruned to eliminate duplicates Z: 21 11.426 1.991 0.212 0.482 0.900 0.450 CB 1.198 21 residues pruned to eliminate duplicates Z: 9 4.523 1.942 0.145 0.364 0.875 0.625 CB 0.951 9 residues pruned to eliminate duplicates Z: 25 21.543 2.040 0.413 0.645 0.958 0.667 CB 1.390 25 residues pruned to eliminate duplicates Z: 24 17.945 2.073 0.442 0.611 0.913 0.609 CB 1.234 24 residues pruned to eliminate duplicates Z: 25 17.406 2.042 0.412 0.606 0.875 0.583 CB 1.274 25 residues pruned to eliminate duplicates Z: 17 21.623 2.089 0.489 0.738 0.938 0.812 CB 1.497 17 residues pruned to eliminate duplicates Z: 17 20.346 2.042 0.552 0.693 0.938 0.750 CB 1.435 17 residues pruned to eliminate duplicates Z: 16 23.517 2.094 0.709 0.727 0.933 0.533 CB 1.482 16 residues pruned to eliminate duplicates Z: 18 15.909 2.059 0.311 0.717 0.941 0.765 CB 1.248 18 residues pruned to eliminate duplicates Z: 12 22.565 2.192 0.502 0.793 1.000 0.909 CB 1.598 12 residues pruned to eliminate duplicates Z: 17 21.429 2.065 0.597 0.723 1.000 0.812 CB 1.328 17 residues pruned to eliminate duplicates Z: 16 27.444 2.080 0.791 0.802 0.933 0.800 CB 1.565 16 residues pruned to eliminate duplicates Z: 16 22.548 2.172 0.423 0.772 1.000 0.933 CB 1.481 16 residues pruned to eliminate duplicates Z: 25 20.962 2.052 0.455 0.655 0.958 0.708 CB 1.295 25 residues pruned to eliminate duplicates Z: 16 23.312 2.159 0.573 0.776 1.000 0.867 CB 1.389 16 residues pruned to eliminate duplicates Z: 21 24.519 2.033 0.526 0.804 0.950 0.850 CB 1.427 20 residues pruned to eliminate duplicates Z: 16 30.386 2.042 0.606 0.903 1.000 0.867 CB 1.706 16 residues pruned to eliminate duplicates Z: 20 29.733 2.035 0.771 0.813 1.000 0.789 CB 1.441 21 residues pruned to eliminate duplicates Z: 17 28.646 1.993 0.620 0.856 1.000 0.750 CB 1.636 17 residues pruned to eliminate duplicates Z: 20 14.120 1.958 0.414 0.582 0.895 0.684 CB 1.208 20 residues pruned to eliminate duplicates Z: 10 2.898 1.507 0.264 0.368 0.556 0.222 N 1.051 10 residues pruned to eliminate duplicates Z: 9 5.317 1.393 0.861 0.670 0.750 0.250 CB 0.827 7 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 14 B: 11 C: 9 D: 6 E: 8 F: 16 G: 8 H: 7 I: 12 J: 22 K: 7 L: 11 M: 21 N: 14 O: 15 P: 18 Q: 19 R: 27 S: 49 CC for partial structure against native data = 21.73 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.526, Connect. = 0.709 for dens.mod. cycle 1 = 0.300, Contrast = 0.612, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.680, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2631 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 499 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 19.642 1.986 0.376 0.846 1.000 0.824 CB 1.295 B: 15 26.303 2.050 0.553 0.842 1.000 0.643 N 1.645 C: 17 21.181 2.007 0.379 0.817 0.938 0.875 CB 1.549 18 residues pruned to eliminate duplicates D: 17 24.706 1.976 0.570 0.831 0.938 0.750 CB 1.595 17 residues pruned to eliminate duplicates E: 14 27.642 2.119 0.524 0.906 1.000 0.846 N 1.688 14 residues pruned to eliminate duplicates F: 16 28.790 2.039 0.474 0.922 1.000 1.000 CB 1.739 17 residues pruned to eliminate duplicates G: 7 6.164 1.961 0.538 0.557 1.000 0.500 CB 0.789 H: 10 12.849 1.983 0.921 0.828 0.889 0.556 CB 0.952 I: 16 26.636 2.069 0.501 0.872 1.000 0.867 CB 1.614 16 residues pruned to eliminate duplicates J: 12 9.868 1.978 0.224 0.771 0.818 0.818 CB 1.182 K: 12 21.831 1.908 0.818 0.793 1.000 0.636 N 1.467 11 residues pruned to eliminate duplicates L: 14 8.091 1.706 0.438 0.488 0.769 0.385 CB 1.204 M: 9 16.372 2.030 0.869 0.781 0.750 0.500 N 1.587 10 residues pruned to eliminate duplicates N: 23 18.911 2.004 0.523 0.511 0.909 0.727 CB 1.438 8 residues pruned to eliminate duplicates O: 11 14.382 2.009 0.255 0.795 1.000 0.800 CB 1.394 P: 15 23.644 2.037 0.729 0.778 0.857 0.714 CB 1.638 15 residues pruned to eliminate duplicates Q: 13 23.327 2.155 0.662 0.847 0.917 0.750 CB 1.522 13 residues pruned to eliminate duplicates R: 8 4.345 2.043 0.369 0.852 1.000 1.000 CB 0.434 S: 12 16.044 1.783 0.478 0.929 1.000 1.000 N 1.284 T: 8 5.806 1.971 0.097 0.535 0.714 0.571 CB 1.372 U: 8 6.130 1.868 0.261 0.363 1.000 0.714 CB 1.139 V: 19 24.682 1.937 0.546 0.884 1.000 0.889 CB 1.404 19 residues pruned to eliminate duplicates W: 12 13.606 1.752 0.599 0.789 0.818 0.545 O 1.389 X: 13 26.656 2.177 0.501 0.889 1.000 0.833 CB 1.695 12 residues pruned to eliminate duplicates Y: 12 12.703 1.771 0.647 0.738 0.818 0.545 N 1.296 12 residues pruned to eliminate duplicates Z: 9 6.301 1.700 0.194 0.812 0.875 0.625 CB 0.956 Z: 7 13.555 1.973 0.471 0.721 1.000 0.833 CB 1.561 Z: 21 11.635 1.924 0.397 0.426 0.850 0.500 CB 1.230 17 residues pruned to eliminate duplicates Z: 11 16.874 1.885 0.579 0.828 1.000 0.700 CB 1.350 9 residues pruned to eliminate duplicates Z: 8 10.366 1.815 0.632 0.845 1.000 0.714 CB 0.983 Z: 9 9.830 1.922 0.175 0.844 0.875 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 9.929 1.698 0.985 0.727 1.000 0.800 CA 1.074 Z: 14 10.184 1.882 0.423 0.715 0.846 0.538 CB 1.026 14 residues pruned to eliminate duplicates Z: 9 6.849 1.716 0.436 0.538 1.000 0.250 CB 0.946 Z: 9 7.779 1.402 0.584 0.557 1.000 0.375 CA 1.171 Z: 11 10.619 1.791 0.467 0.776 0.800 0.700 CB 1.252 6 residues pruned to eliminate duplicates Z: 15 20.383 1.987 0.492 0.867 0.929 0.786 CB 1.447 15 residues pruned to eliminate duplicates Z: 12 9.676 1.652 0.549 0.771 0.909 0.727 CB 0.987 12 residues pruned to eliminate duplicates Z: 12 11.872 1.850 0.431 0.694 0.818 0.545 N 1.385 12 residues pruned to eliminate duplicates Z: 24 13.398 1.880 0.416 0.500 0.870 0.435 CB 1.207 22 residues pruned to eliminate duplicates Z: 9 9.402 1.739 0.363 0.723 1.000 0.750 CB 1.146 Z: 9 6.575 1.618 0.553 0.865 0.625 0.625 N 1.084 9 residues pruned to eliminate duplicates Z: 23 8.549 1.839 0.273 0.444 0.864 0.455 CB 0.954 15 residues pruned to eliminate duplicates Z: 11 17.888 1.931 0.583 0.832 1.000 0.600 CB 1.389 11 residues pruned to eliminate duplicates Z: 9 10.343 1.937 0.510 0.788 1.000 0.750 CB 0.970 9 residues pruned to eliminate duplicates Z: 11 8.446 1.632 0.455 0.629 0.800 0.400 CB 1.245 Z: 9 2.287 1.356 0.082 0.634 0.875 0.625 CB 0.555 Z: 9 6.371 1.587 0.570 0.675 0.875 0.500 CB 0.879 Z: 8 12.861 1.973 0.728 0.612 0.857 0.429 CB 1.496 14 residues pruned to eliminate duplicates Z: 12 16.169 1.833 0.395 0.850 1.000 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 10 8.381 1.825 0.571 0.764 0.667 0.667 CB 1.157 10 residues pruned to eliminate duplicates Z: 15 8.524 1.769 0.279 0.424 0.929 0.357 CB 1.173 14 residues pruned to eliminate duplicates Z: 11 14.023 1.814 0.658 0.797 0.800 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 11 7.346 1.726 0.383 0.540 0.900 0.800 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 6.360 2.016 0.401 0.552 0.667 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 12 7.310 1.717 0.345 0.501 0.727 0.545 N 1.310 12 residues pruned to eliminate duplicates Z: 8 5.995 1.807 0.248 0.541 0.857 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 11 13.618 1.834 0.440 0.740 0.900 0.600 N 1.461 11 residues pruned to eliminate duplicates Z: 6 2.603 1.229 0.579 0.694 0.800 0.600 CB 0.629 Z: 11 10.653 1.812 0.559 0.700 0.700 0.600 N 1.420 11 residues pruned to eliminate duplicates Z: 9 11.409 1.810 0.537 0.888 0.875 0.750 CB 1.194 Z: 9 15.974 2.033 0.779 0.872 1.000 0.875 CB 1.138 9 residues pruned to eliminate duplicates Z: 7 3.529 1.486 0.471 0.339 0.833 0.333 CB 0.942 Z: 12 20.342 1.959 0.690 0.836 1.000 0.818 CB 1.387 12 residues pruned to eliminate duplicates Z: 17 24.228 1.872 0.622 0.820 1.000 0.562 CB 1.511 17 residues pruned to eliminate duplicates Z: 7 2.947 1.864 0.286 0.303 0.500 0.333 C 1.249 Z: 9 8.464 1.739 1.009 0.842 1.000 0.875 CB 0.638 9 residues pruned to eliminate duplicates Z: 23 8.859 1.888 0.322 0.431 0.682 0.364 CB 1.193 23 residues pruned to eliminate duplicates Z: 10 7.852 1.713 0.264 0.563 1.000 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 17 11.788 1.860 0.410 0.528 0.812 0.562 CB 1.345 18 residues pruned to eliminate duplicates Z: 14 9.068 1.874 0.541 0.343 0.846 0.385 N 1.221 8 residues pruned to eliminate duplicates Z: 7 7.082 1.782 0.228 0.498 1.000 0.500 CB 1.323 Z: 8 7.889 1.723 0.655 0.496 0.857 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 7 4.892 1.945 0.302 0.537 0.667 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 9 5.904 1.414 0.340 0.827 0.750 0.500 CB 1.106 Z: 7 5.459 2.057 0.202 0.559 0.667 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 11 15.811 1.788 0.578 0.800 1.000 0.700 N 1.363 11 residues pruned to eliminate duplicates 7 1.190 1.383 0.665 0.240 0.500 0.167 CB 0.570 ? Z: 8 3.930 1.728 0.423 0.856 0.857 0.571 CB 0.520 Z: 10 4.954 1.588 0.197 0.390 0.889 0.333 CB 1.098 Z: 8 11.123 1.632 0.652 0.880 1.000 1.000 CB 1.130 9 residues pruned to eliminate duplicates Z: 8 7.669 1.846 0.345 0.880 1.000 0.714 CB 0.846 Z: 16 11.024 1.689 0.579 0.394 0.867 0.667 CB 1.377 16 residues pruned to eliminate duplicates Z: 11 17.657 2.011 0.586 0.899 1.000 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 11 5.630 1.770 0.406 0.514 0.800 0.400 CB 0.882 Z: 13 12.197 1.727 0.827 0.857 0.833 0.750 CB 0.987 12 residues pruned to eliminate duplicates Z: 7 2.345 1.416 0.061 0.262 0.833 0.333 CB 1.005 Z: 9 6.221 1.490 0.315 0.764 1.000 0.625 CB 0.888 Z: 7 10.395 1.619 0.558 0.854 1.000 0.833 CB 1.243 7 residues pruned to eliminate duplicates 6 1.188 1.252 0.329 0.346 0.400 0.400 CB 0.943 ? Z: 10 11.319 1.899 0.703 0.816 0.889 0.667 CB 0.997 10 residues pruned to eliminate duplicates Z: 9 7.062 1.772 0.273 0.830 0.875 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 12 12.831 1.830 0.269 0.784 1.000 0.727 CB 1.298 12 residues pruned to eliminate duplicates Z: 6 2.114 1.422 0.295 0.783 0.800 0.600 CB 0.500 6 residues pruned to eliminate duplicates Z: 8 5.170 1.634 0.171 0.466 0.857 0.571 CB 1.233 Z: 15 17.831 1.838 0.591 0.800 0.929 0.643 CB 1.350 15 residues pruned to eliminate duplicates Z: 6 3.073 1.560 0.524 0.394 0.800 0.800 N 0.808 Z: 8 6.122 1.635 0.326 0.832 1.000 0.714 CB 0.801 9 residues pruned to eliminate duplicates Z: 8 7.455 1.933 0.075 0.722 1.000 0.857 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 4.798 1.482 0.520 0.534 0.800 0.600 CA 1.152 Z: 9 3.878 1.648 0.193 0.615 0.750 0.500 CB 0.834 9 residues pruned to eliminate duplicates Z: 20 7.915 1.822 0.177 0.424 0.789 0.474 CB 1.161 20 residues pruned to eliminate duplicates Z: 10 4.887 1.535 0.406 0.442 0.778 0.333 CB 1.031 10 residues pruned to eliminate duplicates Z: 11 12.763 1.862 0.445 0.804 0.800 0.700 N 1.439 11 residues pruned to eliminate duplicates Z: 6 2.918 1.408 0.139 0.428 1.000 0.400 CB 0.877 Z: 14 2.305 1.447 0.315 0.174 0.538 0.231 CB 0.925 Z: 10 6.581 1.919 0.920 0.720 0.778 0.444 CB 0.627 7 residues pruned to eliminate duplicates Z: 16 16.499 2.152 0.333 0.757 0.933 0.867 CB 1.266 16 residues pruned to eliminate duplicates Z: 10 6.267 1.766 0.398 0.625 0.889 0.667 CB 0.846 10 residues pruned to eliminate duplicates Z: 8 3.247 1.690 0.463 0.501 0.714 0.571 CB 0.694 Z: 10 4.863 1.450 0.381 0.291 0.889 0.556 O 1.151 10 residues pruned to eliminate duplicates Z: 17 28.244 2.058 0.600 0.919 0.938 0.938 CB 1.612 17 residues pruned to eliminate duplicates Z: 8 12.863 1.887 0.324 0.887 1.000 0.857 CB 1.404 7 residues pruned to eliminate duplicates Z: 14 14.597 2.059 0.228 0.840 0.923 0.923 CB 1.294 14 residues pruned to eliminate duplicates Z: 13 7.215 1.706 0.173 0.355 1.000 0.500 CB 1.217 13 residues pruned to eliminate duplicates 6 1.827 1.170 0.299 0.429 0.800 0.200 CB 0.724 ? Z: 6 7.838 1.878 0.026 0.886 1.000 1.000 CB 1.313 6 residues pruned to eliminate duplicates Z: 13 14.036 1.890 1.070 0.816 0.917 0.417 CB 0.859 16 residues pruned to eliminate duplicates Z: 14 12.559 1.923 0.378 0.511 0.846 0.615 CB 1.535 14 residues pruned to eliminate duplicates Z: 15 9.527 1.689 0.293 0.494 0.929 0.643 CA 1.262 12 residues pruned to eliminate duplicates Z: 9 4.451 1.628 0.351 0.470 0.750 0.500 N 0.984 Z: 14 7.867 1.856 0.419 0.556 0.923 0.538 CB 0.850 11 residues pruned to eliminate duplicates Z: 11 6.781 2.056 0.346 0.250 0.800 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 23 10.552 1.623 0.447 0.429 0.955 0.545 CB 1.080 22 residues pruned to eliminate duplicates Z: 10 3.404 1.499 0.294 0.355 0.778 0.556 CB 0.879 Z: 8 3.939 1.891 0.067 0.638 0.857 0.571 CB 0.756 8 residues pruned to eliminate duplicates Z: 6 6.021 1.412 0.782 0.851 1.000 0.600 CB 0.792 6 residues pruned to eliminate duplicates Z: 12 7.659 1.787 0.587 0.469 0.818 0.364 CB 1.026 12 residues pruned to eliminate duplicates Z: 14 8.816 1.671 0.751 0.899 0.846 0.692 CB 0.706 14 residues pruned to eliminate duplicates Z: 6 3.113 1.638 0.227 0.364 0.600 0.600 O 1.336 6 residues pruned to eliminate duplicates Z: 10 4.616 1.480 0.613 0.653 0.889 0.556 CB 0.629 10 residues pruned to eliminate duplicates Z: 6 2.575 1.797 0.264 0.301 0.800 0.400 CB 0.791 6 residues pruned to eliminate duplicates Z: 15 10.908 1.906 0.168 0.687 0.929 0.714 CB 1.188 15 residues pruned to eliminate duplicates Z: 15 4.988 1.693 0.540 0.308 0.571 0.429 CB 1.108 15 residues pruned to eliminate duplicates 7 1.604 1.413 0.473 0.568 0.833 0.667 CB 0.354 ? Z: 10 4.296 1.571 0.461 0.176 0.778 0.333 CB 1.188 6 residues pruned to eliminate duplicates Z: 7 4.609 1.377 1.083 0.880 1.000 0.667 CB 0.475 Z: 6 4.179 1.356 0.425 0.748 1.000 0.800 CB 0.775 Z: 8 6.450 1.626 0.448 0.608 0.857 0.571 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 3.049 1.547 0.638 0.832 1.000 1.000 CB 0.369 7 residues pruned to eliminate duplicates Z: 19 9.494 1.673 0.184 0.500 0.889 0.667 CB 1.272 20 residues pruned to eliminate duplicates Z: 13 6.675 1.861 -0.028 0.424 0.833 0.583 CB 1.382 28 residues pruned to eliminate duplicates Z: 8 2.905 1.553 0.114 0.211 1.000 0.714 CB 0.892 Z: 14 8.806 1.653 0.582 0.878 1.000 0.846 CB 0.677 14 residues pruned to eliminate duplicates Z: 9 7.337 1.765 0.240 0.878 1.000 0.875 CB 0.860 9 residues pruned to eliminate duplicates Z: 12 13.241 1.940 0.506 0.715 0.818 0.636 N 1.374 12 residues pruned to eliminate duplicates Z: 10 3.426 1.528 0.475 0.547 0.778 0.444 CB 0.622 Z: 6 2.092 1.092 0.601 0.635 0.600 0.600 N 0.786 Z: 6 3.178 1.393 0.141 0.574 1.000 0.600 CB 0.833 Z: 7 5.016 1.380 0.156 0.754 1.000 0.500 O 1.023 Z: 9 8.495 1.450 0.678 0.757 0.875 0.625 N 1.123 9 residues pruned to eliminate duplicates 6 1.627 1.663 0.023 0.198 0.600 0.200 CB 1.021 ? Z: 7 4.004 1.557 0.431 0.322 0.667 0.333 O 1.338 Z: 6 6.741 1.502 0.639 0.670 1.000 0.800 N 1.047 Z: 7 11.200 1.935 0.317 0.900 1.000 1.000 CB 1.282 7 residues pruned to eliminate duplicates Z: 6 4.935 1.215 0.482 0.765 1.000 0.800 C 0.969 Z: 11 7.341 1.538 0.719 0.571 0.800 0.600 CB 1.025 10 residues pruned to eliminate duplicates 6 1.287 1.321 0.122 0.433 0.800 0.600 CB 0.520 ? Z: 9 8.185 2.002 0.166 0.558 1.000 0.500 CB 1.172 9 residues pruned to eliminate duplicates Z: 9 6.541 1.380 0.425 0.885 1.000 0.750 CB 0.849 Z: 8 2.823 1.549 0.135 0.222 0.857 0.143 CB 0.980 Z: 7 3.216 1.376 0.453 0.342 0.833 0.333 CB 0.936 Z: 19 7.026 1.660 0.317 0.354 0.833 0.667 CB 1.064 14 residues pruned to eliminate duplicates Z: 7 2.729 1.399 0.194 0.580 1.000 0.667 CB 0.618 Z: 8 9.209 1.828 0.611 0.530 0.857 0.857 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 3.846 1.300 -0.025 0.778 1.000 1.000 N 1.062 Z: 10 9.062 1.676 0.632 0.352 1.000 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 10 4.943 1.545 0.721 0.325 0.778 0.222 CB 0.965 Z: 13 13.722 1.967 0.464 0.453 1.000 0.500 CB 1.443 10 residues pruned to eliminate duplicates Z: 7 5.617 1.689 0.048 0.647 1.000 0.500 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 2.029 1.303 0.040 0.575 1.000 0.600 CB 0.623 Z: 7 3.585 1.527 0.392 0.344 0.667 0.500 O 1.223 Z: 10 11.706 1.888 0.436 0.823 1.000 0.778 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 7.930 1.894 0.847 0.692 0.900 0.500 CB 0.668 Z: 6 3.952 1.852 0.497 0.456 0.800 0.800 CB 0.833 Z: 6 3.882 1.647 0.017 0.427 1.000 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 8 2.717 1.552 0.186 0.456 0.857 0.286 CB 0.681 Z: 7 4.895 1.815 0.359 0.512 1.000 0.833 CB 0.801 Z: 6 5.492 1.445 0.343 0.795 1.000 0.800 CB 0.977 6 residues pruned to eliminate duplicates Z: 8 2.597 1.600 0.488 0.338 0.571 0.429 CB 0.861 Using tripeptides from previous cycle as seeds Z: 10 15.201 2.092 0.788 0.669 0.889 0.667 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 15.391 2.176 0.477 0.759 0.875 0.750 CB 1.537 9 residues pruned to eliminate duplicates Z: 11 13.311 2.048 0.676 0.676 0.700 0.500 CB 1.489 11 residues pruned to eliminate duplicates Z: 10 12.655 2.083 0.559 0.759 0.889 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 10 12.351 2.102 0.622 0.650 0.778 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 11.588 1.967 0.852 0.636 0.778 0.333 N 1.200 10 residues pruned to eliminate duplicates Z: 14 13.683 1.836 0.660 0.722 0.923 0.538 CB 1.104 14 residues pruned to eliminate duplicates Z: 13 16.057 1.891 0.640 0.735 0.917 0.833 N 1.319 13 residues pruned to eliminate duplicates Z: 14 14.836 1.865 0.644 0.658 0.923 0.538 CB 1.256 14 residues pruned to eliminate duplicates Z: 12 22.154 1.907 0.993 0.732 1.000 0.909 CB 1.426 12 residues pruned to eliminate duplicates Z: 10 13.898 1.794 0.727 0.790 0.889 0.667 N 1.303 10 residues pruned to eliminate duplicates Z: 10 8.011 1.625 0.461 0.805 0.889 0.667 CB 0.969 Z: 10 6.872 1.592 0.094 0.817 1.000 0.778 CB 0.999 10 residues pruned to eliminate duplicates Z: 15 5.464 1.433 0.421 0.507 0.786 0.214 CB 0.907 10 residues pruned to eliminate duplicates Z: 7 3.550 1.369 -0.168 0.859 1.000 1.000 N 0.936 7 residues pruned to eliminate duplicates Z: 6 3.934 1.440 -0.121 0.782 1.000 0.400 CB 1.084 6 residues pruned to eliminate duplicates Z: 9 3.871 1.332 0.199 0.584 1.000 0.250 CB 0.790 9 residues pruned to eliminate duplicates Z: 14 5.408 1.436 0.292 0.413 0.846 0.538 CB 1.047 14 residues pruned to eliminate duplicates Z: 11 7.205 1.456 0.289 0.815 0.900 0.600 CB 1.026 11 residues pruned to eliminate duplicates Z: 8 4.555 1.647 0.299 0.499 0.857 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 3.302 1.640 -0.024 0.313 1.000 0.375 CB 0.898 Z: 7 7.061 1.350 0.727 0.695 0.833 0.333 CB 1.243 6 residues pruned to eliminate duplicates Z: 9 8.964 1.499 0.738 0.718 0.875 0.625 N 1.142 7 residues pruned to eliminate duplicates Z: 9 7.149 1.455 0.356 0.881 0.875 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 10.258 1.535 0.700 0.866 1.000 0.714 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 13.785 1.852 0.616 0.881 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 14.634 1.858 0.835 0.865 1.000 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 7 10.412 1.892 0.671 0.616 0.833 0.667 N 1.446 7 residues pruned to eliminate duplicates Z: 8 9.098 1.813 0.591 0.774 0.857 0.714 CB 1.092 8 residues pruned to eliminate duplicates Z: 9 10.568 1.932 0.503 0.870 0.875 0.750 CB 1.074 9 residues pruned to eliminate duplicates Z: 10 13.850 1.821 0.949 0.890 0.889 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 16 16.756 1.785 0.744 0.766 1.000 0.600 CB 1.098 20 residues pruned to eliminate duplicates Z: 15 14.202 1.607 1.024 0.700 0.857 0.571 CB 1.135 15 residues pruned to eliminate duplicates Z: 9 2.460 1.450 0.287 0.396 0.500 0.000 CB 1.041 9 residues pruned to eliminate duplicates Z: 10 3.580 1.675 0.210 0.474 0.556 0.333 CB 1.088 10 residues pruned to eliminate duplicates Z: 16 9.976 1.783 0.494 0.679 0.867 0.533 CB 0.946 16 residues pruned to eliminate duplicates Z: 13 10.743 1.795 0.829 0.551 0.750 0.417 N 1.198 13 residues pruned to eliminate duplicates Z: 8 3.543 1.717 0.253 0.335 0.571 0.286 CB 1.305 8 residues pruned to eliminate duplicates Z: 17 4.177 1.558 0.464 0.433 0.625 0.312 CB 0.785 17 residues pruned to eliminate duplicates Z: 9 4.295 1.713 0.321 0.421 0.875 0.500 CB 0.833 Z: 11 7.244 1.509 0.458 0.716 0.800 0.700 CB 1.070 14 residues pruned to eliminate duplicates Z: 12 8.064 1.576 0.337 0.830 0.818 0.727 CB 1.060 12 residues pruned to eliminate duplicates Z: 11 8.652 1.671 0.702 0.754 1.000 0.700 CB 0.767 11 residues pruned to eliminate duplicates Z: 9 6.434 1.592 0.814 0.768 0.750 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 13 14.540 1.872 0.446 0.673 0.833 0.500 CB 1.587 14 residues pruned to eliminate duplicates Z: 12 11.668 1.770 0.598 0.723 0.727 0.636 N 1.398 12 residues pruned to eliminate duplicates Z: 13 11.636 1.854 0.400 0.621 0.750 0.500 CB 1.540 13 residues pruned to eliminate duplicates Z: 16 11.356 1.688 0.587 0.572 0.867 0.600 CB 1.178 15 residues pruned to eliminate duplicates Z: 12 13.186 1.890 0.458 0.748 0.818 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 15 9.909 1.743 0.719 0.502 0.714 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 12 16.166 1.751 0.733 0.768 1.000 0.455 N 1.267 12 residues pruned to eliminate duplicates Z: 12 16.507 1.824 0.630 0.769 0.909 0.545 O 1.451 12 residues pruned to eliminate duplicates Z: 11 8.845 1.592 0.577 0.532 0.900 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 9.096 1.692 0.667 0.600 0.700 0.300 CB 1.324 11 residues pruned to eliminate duplicates Z: 23 18.980 2.029 0.419 0.518 0.909 0.591 CB 1.519 23 residues pruned to eliminate duplicates Z: 21 13.113 2.033 0.340 0.497 0.850 0.650 CB 1.270 21 residues pruned to eliminate duplicates Z: 21 18.197 2.082 0.477 0.503 0.850 0.800 CB 1.553 21 residues pruned to eliminate duplicates Z: 26 14.309 1.889 0.426 0.405 0.840 0.600 CB 1.398 26 residues pruned to eliminate duplicates Z: 22 20.661 2.037 0.686 0.515 0.905 0.762 CB 1.429 22 residues pruned to eliminate duplicates Z: 23 18.306 2.051 0.442 0.516 0.909 0.727 CB 1.429 23 residues pruned to eliminate duplicates Z: 21 20.501 2.055 0.512 0.533 0.900 0.650 CB 1.587 21 residues pruned to eliminate duplicates Z: 23 18.506 2.026 0.570 0.477 0.864 0.591 CB 1.470 23 residues pruned to eliminate duplicates Z: 25 16.362 1.937 0.500 0.436 0.917 0.542 CB 1.340 25 residues pruned to eliminate duplicates Z: 35 22.495 1.983 0.578 0.526 0.912 0.618 CB 1.318 45 residues pruned to eliminate duplicates Z: 6 4.830 1.669 0.951 0.278 0.800 0.400 CA 1.066 6 residues pruned to eliminate duplicates Z: 22 18.728 2.022 0.403 0.530 0.905 0.714 CB 1.547 22 residues pruned to eliminate duplicates Z: 9 9.786 1.889 0.705 0.510 0.750 0.625 N 1.418 9 residues pruned to eliminate duplicates Z: 23 20.031 2.009 0.524 0.548 0.909 0.591 CB 1.464 23 residues pruned to eliminate duplicates Z: 9 12.979 1.908 0.631 0.630 0.875 0.875 CB 1.491 9 residues pruned to eliminate duplicates 7 1.875 1.551 0.409 0.345 0.500 0.333 CB 0.829 ? Z: 8 4.852 1.536 0.267 0.507 0.857 0.429 CB 1.091 Z: 9 7.481 1.616 0.375 0.639 0.875 0.625 CB 1.194 8 residues pruned to eliminate duplicates Z: 11 5.149 1.523 0.238 0.616 0.900 0.400 CB 0.860 11 residues pruned to eliminate duplicates Z: 12 13.737 1.888 0.423 0.774 0.909 0.818 CB 1.330 12 residues pruned to eliminate duplicates Z: 12 10.182 1.797 0.725 0.551 0.727 0.545 CB 1.295 12 residues pruned to eliminate duplicates Z: 12 13.260 1.866 0.511 0.716 0.909 0.727 CB 1.282 12 residues pruned to eliminate duplicates Z: 12 12.022 1.901 0.375 0.721 1.000 0.636 CB 1.135 12 residues pruned to eliminate duplicates Z: 12 13.023 1.874 0.330 0.734 0.909 0.636 CB 1.404 12 residues pruned to eliminate duplicates Z: 12 12.160 1.878 0.508 0.701 0.909 0.818 CB 1.186 12 residues pruned to eliminate duplicates Z: 12 13.579 1.903 0.506 0.719 0.909 0.818 CB 1.289 12 residues pruned to eliminate duplicates Z: 11 12.698 1.942 0.320 0.815 0.900 0.800 CB 1.323 11 residues pruned to eliminate duplicates Z: 11 17.699 1.970 0.628 0.843 1.000 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 19 20.862 2.104 0.462 0.642 0.889 0.611 CB 1.574 21 residues pruned to eliminate duplicates Z: 15 24.765 2.038 0.646 0.826 0.929 0.571 CB 1.601 15 residues pruned to eliminate duplicates Z: 14 19.080 2.128 0.364 0.848 0.846 0.615 CB 1.598 14 residues pruned to eliminate duplicates Z: 19 15.186 2.035 0.513 0.504 0.778 0.389 N 1.489 19 residues pruned to eliminate duplicates Z: 26 18.401 2.016 0.485 0.539 0.840 0.440 CB 1.408 21 residues pruned to eliminate duplicates Z: 15 25.200 2.058 0.574 0.784 1.000 0.714 N 1.619 20 residues pruned to eliminate duplicates Z: 16 21.317 1.937 0.653 0.801 0.933 0.733 CB 1.416 15 residues pruned to eliminate duplicates Z: 17 24.609 1.916 0.699 0.840 0.938 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 15 20.242 2.049 0.378 0.859 0.857 0.714 N 1.645 15 residues pruned to eliminate duplicates Z: 18 20.920 2.147 0.405 0.644 0.941 0.647 CB 1.563 18 residues pruned to eliminate duplicates Z: 15 23.351 2.160 0.560 0.757 0.929 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 16 15.052 1.979 0.504 0.522 0.867 0.400 CB 1.474 16 residues pruned to eliminate duplicates Z: 6 7.570 2.134 0.676 0.474 0.600 0.400 N 1.620 6 residues pruned to eliminate duplicates Z: 8 12.676 2.214 0.515 0.495 0.857 0.571 CB 1.675 8 residues pruned to eliminate duplicates Z: 16 11.196 1.996 0.416 0.464 0.733 0.333 CB 1.447 16 residues pruned to eliminate duplicates Z: 9 11.572 1.834 0.499 0.789 1.000 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 13.883 1.878 0.576 0.882 1.000 0.500 CB 1.200 8 residues pruned to eliminate duplicates Z: 6 8.143 1.768 0.735 0.580 0.800 0.600 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 11.993 1.811 0.771 0.875 1.000 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 9 11.823 1.758 0.832 0.779 0.875 0.750 N 1.160 9 residues pruned to eliminate duplicates Z: 13 9.975 1.699 0.378 0.733 0.917 0.333 N 1.088 10 residues pruned to eliminate duplicates Z: 10 15.354 1.770 0.727 0.898 1.000 0.556 N 1.197 9 residues pruned to eliminate duplicates Z: 9 6.847 1.685 0.547 0.852 1.000 0.750 CB 0.687 9 residues pruned to eliminate duplicates Z: 6 5.010 1.412 0.580 0.635 0.800 0.000 CB 1.106 Z: 12 13.181 1.680 0.618 0.898 1.000 0.273 CB 1.046 18 residues pruned to eliminate duplicates Z: 7 4.100 1.603 0.261 0.449 0.833 0.333 CB 1.047 7 residues pruned to eliminate duplicates Z: 15 17.371 1.973 0.697 0.654 0.929 0.643 CB 1.293 20 residues pruned to eliminate duplicates Z: 11 12.243 1.942 0.543 0.760 1.000 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 14 20.191 2.065 0.702 0.707 1.000 0.615 CB 1.320 14 residues pruned to eliminate duplicates Z: 17 16.604 1.838 0.750 0.594 1.000 0.625 CB 1.180 17 residues pruned to eliminate duplicates Z: 14 13.800 2.075 0.254 0.705 0.923 0.692 CB 1.322 14 residues pruned to eliminate duplicates Z: 15 17.347 1.999 0.497 0.635 1.000 0.714 CB 1.365 15 residues pruned to eliminate duplicates Z: 14 18.884 1.956 0.727 0.655 1.000 0.615 CB 1.343 14 residues pruned to eliminate duplicates Z: 15 10.237 1.806 0.544 0.557 0.857 0.571 CB 1.082 15 residues pruned to eliminate duplicates Z: 15 18.452 1.989 0.535 0.678 1.000 0.643 CB 1.372 15 residues pruned to eliminate duplicates Z: 7 16.696 2.002 0.827 0.690 1.000 0.667 CB 1.566 7 residues pruned to eliminate duplicates Z: 9 19.069 1.969 1.044 0.797 1.000 0.875 CB 1.292 9 residues pruned to eliminate duplicates Z: 7 8.107 1.805 0.823 0.678 0.833 0.667 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 16.578 2.044 1.020 0.777 1.000 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 7 3.805 1.349 1.088 0.103 0.833 0.333 CA 1.097 7 residues pruned to eliminate duplicates Z: 17 9.349 1.712 0.389 0.442 0.875 0.438 N 1.193 25 residues pruned to eliminate duplicates Z: 10 4.390 1.507 0.286 0.573 0.778 0.556 CB 0.905 Z: 13 10.661 1.659 0.234 0.794 1.000 0.667 CB 1.162 15 residues pruned to eliminate duplicates Z: 9 7.791 1.739 0.408 0.771 0.875 0.750 CB 1.012 9 residues pruned to eliminate duplicates Z: 14 10.661 1.743 0.285 0.780 0.923 0.692 CB 1.117 16 residues pruned to eliminate duplicates Z: 13 12.217 1.660 0.375 0.778 1.000 0.583 N 1.209 14 residues pruned to eliminate duplicates Z: 13 8.378 1.652 0.238 0.749 1.000 0.750 CB 0.947 13 residues pruned to eliminate duplicates Z: 17 7.150 1.967 0.514 0.429 0.688 0.188 CB 0.939 17 residues pruned to eliminate duplicates Z: 11 8.889 1.986 0.509 0.563 0.800 0.300 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 12.941 1.998 0.338 0.876 1.000 0.625 CB 1.244 9 residues pruned to eliminate duplicates Z: 11 9.742 1.989 0.350 0.676 0.900 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 22 7.451 1.659 0.258 0.505 0.714 0.381 CB 1.085 37 residues pruned to eliminate duplicates Z: 10 10.263 1.884 0.608 0.591 0.778 0.667 CA 1.331 10 residues pruned to eliminate duplicates Z: 8 11.317 2.128 0.270 0.739 0.857 0.857 N 1.491 8 residues pruned to eliminate duplicates Z: 13 10.902 2.024 0.160 0.640 0.833 0.500 CB 1.411 13 residues pruned to eliminate duplicates Z: 10 14.459 2.059 0.423 0.789 0.889 0.778 N 1.435 10 residues pruned to eliminate duplicates Z: 13 12.753 1.963 0.434 0.668 0.917 0.667 CB 1.221 13 residues pruned to eliminate duplicates Z: 22 10.847 1.961 0.277 0.470 0.810 0.429 CB 1.204 27 residues pruned to eliminate duplicates Z: 15 13.182 1.800 0.620 0.669 0.857 0.571 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 11.338 2.044 0.435 0.420 0.846 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 6 3.737 1.966 0.151 0.266 0.800 0.200 CB 1.206 6 residues pruned to eliminate duplicates Z: 16 11.653 1.946 0.387 0.450 0.800 0.467 N 1.467 16 residues pruned to eliminate duplicates Z: 13 10.188 1.919 0.313 0.373 0.917 0.333 CB 1.459 13 residues pruned to eliminate duplicates Z: 7 4.642 1.977 0.097 0.345 0.833 0.167 CB 1.240 7 residues pruned to eliminate duplicates Z: 10 4.286 1.678 0.386 0.303 0.889 0.667 CB 0.861 8 residues pruned to eliminate duplicates Z: 8 6.662 1.562 0.555 0.596 1.000 0.286 N 0.945 8 residues pruned to eliminate duplicates Z: 12 9.330 1.711 0.721 0.438 0.818 0.455 CB 1.246 12 residues pruned to eliminate duplicates Z: 11 7.803 1.736 0.513 0.406 0.800 0.400 CB 1.296 11 residues pruned to eliminate duplicates Z: 20 15.042 1.720 0.698 0.427 1.000 0.579 CB 1.275 20 residues pruned to eliminate duplicates Z: 16 8.697 1.722 0.316 0.380 1.000 0.533 CB 1.126 16 residues pruned to eliminate duplicates Z: 13 9.737 1.721 0.446 0.406 1.000 0.500 CB 1.246 13 residues pruned to eliminate duplicates Z: 14 8.840 1.652 0.321 0.380 1.000 0.692 CB 1.277 14 residues pruned to eliminate duplicates Z: 12 4.816 1.642 0.243 0.337 0.636 0.364 N 1.335 12 residues pruned to eliminate duplicates Z: 16 9.480 1.742 0.432 0.406 0.800 0.400 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 9.696 1.761 0.314 0.460 0.846 0.308 N 1.430 14 residues pruned to eliminate duplicates Z: 7 3.783 1.655 0.430 0.358 0.833 0.333 CB 0.913 Z: 6 6.420 1.463 0.752 0.674 0.800 0.400 CA 1.193 7 residues pruned to eliminate duplicates Z: 6 8.278 1.739 0.479 0.476 1.000 0.600 N 1.475 6 residues pruned to eliminate duplicates Z: 42 19.019 1.894 0.253 0.540 0.878 0.537 CB 1.371 38 residues pruned to eliminate duplicates Z: 7 4.621 1.329 0.689 0.467 0.833 0.833 CB 1.043 7 residues pruned to eliminate duplicates Z: 13 10.335 1.779 0.520 0.412 0.917 0.750 CB 1.320 16 residues pruned to eliminate duplicates Z: 9 2.357 1.475 0.504 0.226 0.500 0.125 N 1.035 23 residues pruned to eliminate duplicates Z: 22 13.393 1.802 0.590 0.394 0.857 0.381 CB 1.331 23 residues pruned to eliminate duplicates Z: 7 4.275 1.705 0.052 0.350 1.000 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 7 10.795 2.050 0.425 0.536 0.833 0.333 N 1.749 7 residues pruned to eliminate duplicates Z: 16 7.990 1.906 0.273 0.366 0.800 0.533 CB 1.227 16 residues pruned to eliminate duplicates Z: 13 7.188 1.980 0.199 0.366 0.833 0.417 CB 1.210 13 residues pruned to eliminate duplicates Z: 25 12.907 1.876 0.203 0.555 0.792 0.583 CB 1.397 25 residues pruned to eliminate duplicates Z: 24 13.867 2.016 0.236 0.451 0.870 0.565 CB 1.403 24 residues pruned to eliminate duplicates Z: 24 21.911 2.103 0.438 0.629 0.870 0.652 CB 1.539 28 residues pruned to eliminate duplicates Z: 20 22.883 1.942 0.359 0.792 1.000 0.737 CB 1.540 22 residues pruned to eliminate duplicates Z: 19 21.636 1.976 0.351 0.843 0.944 0.778 CB 1.506 19 residues pruned to eliminate duplicates Z: 24 19.497 2.063 0.384 0.652 0.913 0.652 CB 1.354 24 residues pruned to eliminate duplicates Z: 17 21.807 2.130 0.290 0.757 1.000 0.812 CB 1.579 17 residues pruned to eliminate duplicates Z: 17 16.377 2.118 0.247 0.705 0.938 0.812 CB 1.372 17 residues pruned to eliminate duplicates Z: 14 19.722 2.248 0.246 0.785 1.000 0.769 CB 1.520 14 residues pruned to eliminate duplicates Z: 27 23.290 2.032 0.587 0.615 0.885 0.654 CB 1.436 27 residues pruned to eliminate duplicates Z: 19 21.443 2.090 0.488 0.703 0.889 0.667 CB 1.520 19 residues pruned to eliminate duplicates Z: 19 19.691 2.070 0.287 0.712 0.944 0.778 CB 1.522 19 residues pruned to eliminate duplicates Z: 21 16.172 2.007 0.437 0.611 0.900 0.600 CB 1.254 21 residues pruned to eliminate duplicates Z: 18 21.847 2.084 0.430 0.731 1.000 0.824 CB 1.445 18 residues pruned to eliminate duplicates Z: 17 18.681 2.151 0.406 0.766 0.938 0.875 CB 1.301 17 residues pruned to eliminate duplicates Z: 21 25.788 2.042 0.638 0.775 0.950 0.650 CB 1.423 21 residues pruned to eliminate duplicates Z: 22 28.729 2.014 0.641 0.763 0.952 0.714 CB 1.577 22 residues pruned to eliminate duplicates Z: 22 23.699 2.023 0.590 0.728 0.952 0.571 CB 1.375 22 residues pruned to eliminate duplicates Z: 27 18.705 2.044 0.466 0.544 0.846 0.500 CB 1.385 27 residues pruned to eliminate duplicates Z: 6 3.722 1.506 0.612 0.382 0.800 0.400 CB 0.971 3 residues pruned to eliminate duplicates Z: 17 18.712 1.948 0.607 0.882 0.875 0.688 CB 1.236 17 residues pruned to eliminate duplicates Z: 6 5.148 1.493 0.606 0.550 0.800 0.400 CB 1.144 6 residues pruned to eliminate duplicates 295 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 9 D: 9 E: 14 F: 7 G: 8 H: 7 I: 14 J: 22 K: 11 L: 15 M: 9 N: 13 O: 43 P: 37 Q: 45 R: 10 CC for partial structure against native data = 20.83 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.513, Connect. = 0.705 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.683, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.682, Connect. = 0.779 for dens.mod. cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.676, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2639 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 516 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 31.497 2.189 0.778 0.886 1.000 0.846 CB 1.620 B: 11 22.151 2.165 0.464 0.907 1.000 1.000 CB 1.570 11 residues pruned to eliminate duplicates C: 14 24.178 2.072 0.667 0.784 0.923 0.846 CB 1.637 D: 11 16.492 2.101 0.753 0.804 0.800 0.700 CB 1.358 11 residues pruned to eliminate duplicates E: 12 13.433 1.826 0.777 0.764 0.909 0.545 CB 1.087 F: 13 17.733 2.107 0.475 0.852 0.917 0.583 CB 1.330 13 residues pruned to eliminate duplicates G: 12 22.930 2.135 0.574 0.830 1.000 0.636 CB 1.546 12 residues pruned to eliminate duplicates H: 16 23.156 1.913 0.604 0.867 1.000 0.800 CB 1.426 16 residues pruned to eliminate duplicates I: 8 3.027 1.897 -0.136 0.379 1.000 0.571 CB 0.794 J: 8 2.826 1.641 0.620 0.356 0.571 0.429 CB 0.821 K: 21 19.813 2.044 0.489 0.545 0.900 0.650 CB 1.548 L: 7 5.661 1.580 0.468 0.624 1.000 0.500 CB 0.886 M: 10 9.396 1.972 0.367 0.844 0.889 0.778 CB 0.972 10 residues pruned to eliminate duplicates N: 13 10.698 1.787 0.067 0.919 1.000 1.000 CB 1.141 O: 21 18.679 2.069 0.459 0.571 0.850 0.750 CB 1.519 21 residues pruned to eliminate duplicates P: 7 6.588 1.842 0.236 0.467 1.000 0.500 CB 1.222 Q: 7 7.850 2.006 -0.037 0.826 1.000 0.667 CB 1.251 8 residues pruned to eliminate duplicates R: 9 6.978 2.023 0.099 0.722 0.875 0.750 CB 1.037 S: 15 9.746 1.692 0.543 0.677 0.714 0.571 CB 1.187 T: 12 12.748 1.896 0.279 0.778 0.818 0.727 N 1.515 13 residues pruned to eliminate duplicates U: 11 12.702 2.119 0.235 0.918 0.900 0.900 CB 1.202 11 residues pruned to eliminate duplicates V: 8 8.625 1.933 0.495 0.479 0.714 0.714 CB 1.613 W: 17 23.708 2.022 0.425 0.835 1.000 0.688 CB 1.541 14 residues pruned to eliminate duplicates X: 10 14.479 2.034 0.419 0.848 0.889 0.889 CB 1.395 10 residues pruned to eliminate duplicates Y: 7 3.650 1.930 0.096 0.339 0.667 0.667 CB 1.259 Z: 10 14.621 2.047 0.390 0.890 1.000 0.889 N 1.232 Z: 13 13.115 1.947 0.310 0.891 0.917 0.917 CB 1.164 Z: 8 9.713 1.662 0.816 0.614 1.000 0.429 CB 1.092 8 residues pruned to eliminate duplicates Z: 14 19.535 2.064 0.301 0.884 0.923 0.846 CB 1.579 13 residues pruned to eliminate duplicates Z: 9 11.440 2.065 0.175 0.836 1.000 0.750 N 1.247 9 residues pruned to eliminate duplicates Z: 12 6.902 1.697 0.270 0.840 0.818 0.727 CB 0.881 7 residues pruned to eliminate duplicates Z: 17 27.914 1.951 0.751 0.881 1.000 0.938 CB 1.479 17 residues pruned to eliminate duplicates Z: 8 6.136 1.853 0.288 0.336 0.857 0.571 CB 1.356 Z: 11 13.246 1.916 0.302 0.901 1.000 0.900 CB 1.198 11 residues pruned to eliminate duplicates Z: 11 8.554 1.614 0.510 0.760 1.000 0.700 CB 0.881 Z: 8 7.736 1.708 0.387 0.504 1.000 0.857 CA 1.229 Z: 6 7.828 1.758 0.478 0.777 0.800 0.400 O 1.319 Z: 7 10.807 1.930 0.631 0.854 1.000 0.833 CB 1.035 7 residues pruned to eliminate duplicates Z: 11 12.120 1.819 0.261 0.833 1.000 0.700 CB 1.253 12 residues pruned to eliminate duplicates Z: 9 7.718 1.863 0.187 0.794 1.000 0.875 CB 0.954 9 residues pruned to eliminate duplicates Z: 15 23.290 1.948 0.460 0.868 1.000 0.929 CB 1.599 15 residues pruned to eliminate duplicates Z: 10 8.319 1.935 0.379 0.492 0.778 0.333 CB 1.348 Z: 10 7.664 1.632 0.092 0.768 0.889 0.444 CB 1.271 Z: 7 3.005 1.937 -0.280 0.615 0.833 0.667 CB 0.947 Z: 11 12.916 1.945 0.633 0.819 0.900 0.600 CB 1.084 11 residues pruned to eliminate duplicates Z: 9 4.652 1.891 -0.117 0.545 0.750 0.500 CB 1.257 12 residues pruned to eliminate duplicates Z: 10 12.780 1.799 0.544 0.738 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 13 15.394 1.964 0.659 0.824 0.833 0.583 CB 1.236 12 residues pruned to eliminate duplicates Z: 16 20.800 1.850 0.678 0.886 0.933 0.867 N 1.337 14 residues pruned to eliminate duplicates Z: 9 5.778 1.667 0.400 0.577 1.000 0.750 CB 0.812 Z: 22 13.555 2.063 0.368 0.426 0.810 0.619 CB 1.398 22 residues pruned to eliminate duplicates Z: 12 10.001 1.677 0.371 0.576 1.000 0.636 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 10.430 2.065 0.416 0.830 0.833 0.833 CA 1.314 6 residues pruned to eliminate duplicates Z: 9 7.318 1.530 0.553 0.567 0.750 0.375 CB 1.361 Z: 11 15.774 1.909 0.732 0.788 0.900 0.800 CB 1.302 10 residues pruned to eliminate duplicates Z: 16 22.743 1.923 0.629 0.844 0.933 0.667 CB 1.494 17 residues pruned to eliminate duplicates Z: 10 7.395 1.627 0.529 0.880 0.889 0.778 CB 0.808 Z: 23 17.678 2.055 0.411 0.546 0.864 0.636 CB 1.439 23 residues pruned to eliminate duplicates Z: 6 6.594 1.598 0.513 0.612 0.800 0.600 CA 1.371 6 residues pruned to eliminate duplicates Z: 9 5.712 1.951 0.075 0.351 0.875 0.625 CB 1.293 4 residues pruned to eliminate duplicates Z: 8 6.034 1.818 0.362 0.412 0.714 0.429 O 1.414 Z: 7 4.164 1.184 0.790 0.436 0.833 0.667 CB 1.028 Z: 8 6.827 1.829 0.568 0.802 0.714 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 7 2.947 1.827 -0.323 0.774 0.833 0.833 CB 0.917 6 residues pruned to eliminate duplicates Z: 9 8.226 1.842 0.205 0.569 1.000 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 5.924 1.509 0.295 0.628 0.889 0.667 CB 1.008 Z: 7 6.212 1.865 0.141 0.835 1.000 0.667 CB 0.893 Z: 6 2.168 1.407 0.163 0.424 0.600 0.400 CB 1.069 Z: 8 8.354 2.014 0.411 0.855 1.000 1.000 CB 0.820 9 residues pruned to eliminate duplicates Z: 10 4.855 1.813 0.177 0.827 0.889 0.778 CB 0.643 Z: 19 9.313 1.908 0.365 0.556 0.722 0.667 CB 1.105 27 residues pruned to eliminate duplicates Z: 23 17.410 1.975 0.462 0.546 0.909 0.727 CB 1.351 23 residues pruned to eliminate duplicates Z: 7 2.978 1.429 0.273 0.276 0.833 0.333 C 1.034 Z: 36 11.843 1.715 0.334 0.380 0.857 0.486 CB 1.160 31 residues pruned to eliminate duplicates Z: 9 5.083 1.635 0.272 0.405 0.875 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 16 5.431 1.766 0.106 0.299 0.867 0.533 CB 1.037 16 residues pruned to eliminate duplicates Z: 9 12.590 1.736 0.594 0.667 1.000 0.750 CA 1.379 Z: 7 2.433 1.387 -0.235 0.625 0.833 0.667 O 0.998 6 residues pruned to eliminate duplicates Z: 8 8.692 1.675 0.420 0.895 0.857 0.714 N 1.155 8 residues pruned to eliminate duplicates Z: 8 6.408 1.749 0.203 0.440 1.000 0.571 CB 1.225 8 residues pruned to eliminate duplicates Z: 12 10.026 1.598 0.410 0.803 1.000 0.636 CB 1.030 11 residues pruned to eliminate duplicates Z: 6 2.645 1.701 0.348 0.404 0.600 0.400 CB 0.951 Z: 11 8.468 1.812 0.630 0.570 0.800 0.700 CB 1.060 11 residues pruned to eliminate duplicates Z: 12 14.799 1.955 0.512 0.794 0.909 0.727 CB 1.283 12 residues pruned to eliminate duplicates Z: 13 23.499 2.096 0.852 0.893 0.917 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 15 19.859 1.907 0.483 0.900 0.929 0.857 CB 1.443 14 residues pruned to eliminate duplicates Z: 11 5.266 1.603 0.465 0.322 0.800 0.500 CB 1.078 Z: 11 8.708 1.957 0.270 0.832 1.000 0.700 CB 0.832 11 residues pruned to eliminate duplicates Z: 7 9.817 1.484 0.826 0.822 1.000 1.000 CB 1.119 Z: 14 9.953 1.709 0.456 0.698 0.846 0.538 CB 1.094 14 residues pruned to eliminate duplicates Z: 16 7.231 1.660 0.352 0.455 1.000 0.667 CB 0.872 18 residues pruned to eliminate duplicates Z: 9 11.442 1.687 0.722 0.900 1.000 0.625 CB 0.994 11 residues pruned to eliminate duplicates Z: 14 31.902 2.199 0.667 0.907 1.000 0.846 CB 1.715 14 residues pruned to eliminate duplicates Z: 14 11.040 1.637 0.675 0.909 1.000 0.538 CB 0.792 8 residues pruned to eliminate duplicates Z: 7 3.773 1.560 0.541 0.597 0.833 0.667 CB 0.701 Z: 8 5.974 1.425 0.693 0.556 0.857 0.857 CB 1.033 6 1.830 1.708 -0.140 0.425 0.800 0.400 CB 0.753 ? Z: 12 13.204 1.706 0.882 0.880 1.000 0.818 CB 0.898 13 residues pruned to eliminate duplicates Z: 6 3.456 1.637 -0.122 0.574 1.000 0.800 CB 1.001 Z: 8 4.963 1.616 0.154 0.726 1.000 0.857 CB 0.820 Z: 6 3.265 1.617 0.123 0.314 0.800 0.600 CB 1.236 Z: 9 22.777 2.328 0.577 0.866 1.000 0.625 CB 1.606 9 residues pruned to eliminate duplicates Z: 6 17.531 1.952 0.925 0.890 1.000 1.000 CB 1.501 11 residues pruned to eliminate duplicates Z: 11 8.498 1.749 0.475 0.498 0.900 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 6.158 1.626 0.413 0.592 0.750 0.500 CB 1.157 9 residues pruned to eliminate duplicates Z: 8 12.628 1.862 0.390 0.868 1.000 1.000 N 1.348 Z: 8 14.228 1.905 0.606 0.809 1.000 0.857 CB 1.343 8 residues pruned to eliminate duplicates 6 1.483 1.656 0.340 0.494 1.000 0.400 CB 0.301 ? Z: 11 4.831 1.592 0.376 0.468 0.700 0.300 CB 1.029 Z: 27 10.998 1.887 0.375 0.429 0.769 0.577 CB 1.164 24 residues pruned to eliminate duplicates 7 1.181 1.499 0.329 0.237 0.667 0.500 CB 0.493 ? Z: 10 14.920 1.883 0.639 0.826 0.889 0.556 N 1.367 13 residues pruned to eliminate duplicates Z: 18 7.993 1.725 0.253 0.435 0.824 0.529 CB 1.166 18 residues pruned to eliminate duplicates Z: 9 9.349 1.804 0.420 0.823 0.750 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 9 6.876 1.737 0.575 0.513 0.875 0.875 CB 1.002 9 residues pruned to eliminate duplicates Z: 8 11.924 1.765 0.513 0.885 1.000 1.000 CB 1.219 10 residues pruned to eliminate duplicates Z: 6 2.571 1.274 0.298 0.349 0.800 0.800 CB 1.023 Z: 11 7.899 1.595 0.788 0.358 0.800 0.500 CA 1.276 Z: 8 7.614 1.468 0.859 0.587 1.000 0.429 CB 0.970 Z: 12 12.149 1.737 0.655 0.904 1.000 0.909 CB 0.907 12 residues pruned to eliminate duplicates Z: 7 3.235 1.624 0.380 0.507 0.833 0.167 CB 0.702 Z: 11 7.872 1.739 0.592 0.753 1.000 0.500 CB 0.718 11 residues pruned to eliminate duplicates Z: 8 4.828 1.476 0.397 0.366 0.857 0.429 CA 1.193 Z: 6 7.136 1.732 0.240 0.581 1.000 0.600 O 1.375 6 residues pruned to eliminate duplicates Z: 12 10.235 1.868 0.213 0.886 1.000 0.727 CB 0.983 12 residues pruned to eliminate duplicates Z: 9 4.059 1.500 0.184 0.803 0.875 0.875 CB 0.709 9 residues pruned to eliminate duplicates Z: 10 9.428 1.607 0.575 0.736 0.889 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 8 5.976 1.682 0.346 0.340 1.000 0.429 CB 1.188 8 residues pruned to eliminate duplicates Z: 8 5.568 1.609 0.017 0.506 1.000 0.571 CB 1.279 8 residues pruned to eliminate duplicates Z: 7 7.396 1.774 0.434 0.413 1.000 0.833 CB 1.300 Z: 7 2.021 1.489 -0.114 0.318 0.833 0.167 CB 0.918 Z: 21 12.503 1.912 0.500 0.544 0.800 0.650 CB 1.167 9 residues pruned to eliminate duplicates Z: 13 10.539 1.656 0.455 0.903 0.917 0.750 CB 0.982 13 residues pruned to eliminate duplicates Z: 10 2.584 1.437 0.641 0.219 0.778 0.333 CB 0.653 Z: 9 5.215 1.744 0.409 0.752 0.875 0.625 CB 0.685 9 residues pruned to eliminate duplicates Z: 11 14.331 1.760 0.514 0.860 1.000 0.700 N 1.250 11 residues pruned to eliminate duplicates Z: 7 4.535 1.639 0.307 0.730 0.833 0.500 N 0.843 7 residues pruned to eliminate duplicates Z: 6 4.647 1.368 0.338 0.483 1.000 0.600 CB 1.155 Z: 11 5.073 1.705 0.536 0.148 0.700 0.200 N 1.351 11 residues pruned to eliminate duplicates Z: 8 3.771 1.532 0.376 0.305 0.857 0.571 CB 0.980 Z: 26 12.622 1.828 0.383 0.469 0.800 0.600 CB 1.288 35 residues pruned to eliminate duplicates Z: 6 3.086 1.876 0.236 0.611 0.600 0.600 CB 0.893 Z: 10 6.011 1.710 0.369 0.504 0.889 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 7 5.580 1.917 0.121 0.744 0.833 0.833 CB 1.022 7 residues pruned to eliminate duplicates 7 1.567 1.750 0.346 0.402 0.667 0.333 CB 0.452 ? Z: 6 8.298 1.448 0.725 0.770 1.000 1.000 CB 1.170 Z: 17 7.251 1.807 0.103 0.318 0.875 0.375 CB 1.271 17 residues pruned to eliminate duplicates Z: 13 9.354 1.963 0.453 0.424 0.833 0.500 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 5.136 1.313 0.644 0.467 1.000 0.600 CA 1.100 5 residues pruned to eliminate duplicates Z: 9 4.182 1.723 0.219 0.180 0.875 0.375 N 1.183 6 1.896 1.414 0.226 0.339 0.600 0.200 CB 0.971 ? Z: 6 2.529 1.551 0.252 0.126 0.800 0.200 CB 1.163 Z: 15 4.866 1.453 0.700 0.261 0.714 0.286 CB 0.968 Z: 31 11.315 1.738 0.366 0.387 0.800 0.467 CB 1.227 31 residues pruned to eliminate duplicates Z: 7 9.529 1.601 0.715 0.762 0.833 0.833 O 1.348 7 residues pruned to eliminate duplicates Z: 7 2.378 1.429 0.000 0.412 1.000 0.500 CB 0.745 Z: 12 22.392 2.207 0.430 0.856 1.000 0.727 CB 1.579 12 residues pruned to eliminate duplicates Z: 11 11.256 1.861 0.548 0.700 0.800 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 6 2.533 1.806 0.395 0.100 0.600 0.200 CB 1.248 Z: 10 2.959 1.480 -0.041 0.513 0.778 0.444 CB 0.882 7 residues pruned to eliminate duplicates Z: 6 2.743 1.452 0.318 0.438 1.000 0.600 C 0.683 Z: 12 8.422 1.640 0.366 0.582 0.909 0.727 CB 1.153 13 residues pruned to eliminate duplicates Z: 6 3.947 1.377 0.345 0.778 1.000 0.800 N 0.746 5 residues pruned to eliminate duplicates Z: 6 4.643 1.897 0.346 0.846 1.000 1.000 CB 0.604 8 residues pruned to eliminate duplicates Z: 13 26.209 2.253 0.590 0.878 1.000 0.833 CB 1.533 13 residues pruned to eliminate duplicates Z: 7 3.227 1.560 0.231 0.474 0.667 0.667 CB 1.056 7 residues pruned to eliminate duplicates Z: 6 4.232 1.627 1.134 0.811 1.000 0.600 CB 0.416 Z: 8 3.729 1.542 0.322 0.426 0.714 0.429 CB 1.045 7 residues pruned to eliminate duplicates Z: 24 9.898 1.788 0.236 0.459 0.913 0.565 CB 1.066 25 residues pruned to eliminate duplicates Z: 8 5.311 1.362 0.753 0.824 0.857 0.571 CB 0.741 Z: 6 3.374 1.535 0.612 0.427 0.600 0.400 CA 1.097 Z: 17 8.580 1.564 0.658 0.872 0.938 0.750 CB 0.644 16 residues pruned to eliminate duplicates Z: 10 11.074 1.939 0.453 0.586 0.889 0.556 CB 1.357 10 residues pruned to eliminate duplicates Z: 7 2.626 1.545 0.037 0.749 0.833 0.833 CB 0.643 7 residues pruned to eliminate duplicates Z: 8 5.364 1.688 0.614 0.873 0.857 0.714 CB 0.632 5 residues pruned to eliminate duplicates Z: 7 2.205 1.420 0.035 0.324 0.833 0.333 CA 0.891 Z: 7 10.712 1.750 0.958 0.830 1.000 0.833 N 0.960 11 residues pruned to eliminate duplicates Z: 13 10.859 1.749 0.589 0.495 1.000 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 20 19.369 2.068 0.373 0.718 0.947 0.737 CB 1.356 19 residues pruned to eliminate duplicates Z: 11 5.216 1.381 0.641 0.375 0.900 0.500 CB 0.924 11 residues pruned to eliminate duplicates Z: 6 2.160 1.438 0.329 0.393 0.600 0.600 CB 0.943 Z: 6 2.240 1.192 0.316 0.670 0.800 0.400 O 0.683 Z: 8 5.833 1.645 0.111 0.661 0.857 0.714 CB 1.212 7 residues pruned to eliminate duplicates Z: 12 6.497 1.696 0.339 0.374 0.727 0.455 N 1.357 12 residues pruned to eliminate duplicates Z: 7 2.162 1.799 0.434 0.744 0.667 0.500 CB 0.413 7 residues pruned to eliminate duplicates Z: 8 2.511 1.370 0.329 0.322 0.714 0.571 CB 0.888 Z: 12 10.573 1.789 0.431 0.592 0.909 0.818 CB 1.255 14 residues pruned to eliminate duplicates Z: 6 2.954 1.979 0.378 0.820 0.800 0.800 CB 0.459 6 residues pruned to eliminate duplicates Z: 12 9.680 1.878 0.281 0.855 0.909 0.455 CB 0.985 12 residues pruned to eliminate duplicates Z: 13 3.658 1.465 0.461 0.338 0.583 0.333 N 1.009 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.064 2.010 0.373 0.809 0.833 0.667 CB 1.093 9 residues pruned to eliminate duplicates Z: 12 9.392 1.856 0.250 0.837 1.000 0.727 CB 0.912 12 residues pruned to eliminate duplicates Z: 10 16.650 1.981 0.468 0.832 1.000 0.778 CB 1.433 12 residues pruned to eliminate duplicates Z: 11 13.390 1.921 0.474 0.853 1.000 0.700 CB 1.106 11 residues pruned to eliminate duplicates Z: 11 12.112 1.751 0.941 0.745 1.000 0.600 CB 0.905 9 residues pruned to eliminate duplicates Z: 11 13.111 1.922 0.164 0.862 1.000 0.800 CB 1.360 11 residues pruned to eliminate duplicates Z: 10 10.596 1.929 0.401 0.801 0.778 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 11 10.818 1.771 0.731 0.722 0.900 0.500 CB 1.014 11 residues pruned to eliminate duplicates Z: 11 15.690 1.928 0.488 0.870 1.000 0.800 CB 1.262 12 residues pruned to eliminate duplicates Z: 7 9.801 1.725 0.587 0.827 1.000 1.000 N 1.102 7 residues pruned to eliminate duplicates Z: 7 8.016 1.770 0.319 0.488 1.000 0.667 CB 1.420 14 residues pruned to eliminate duplicates Z: 10 8.777 1.717 0.170 0.776 1.000 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 11 9.055 1.654 0.299 0.604 1.000 0.300 CB 1.207 8 residues pruned to eliminate duplicates Z: 11 11.231 1.634 0.344 0.813 1.000 0.800 CB 1.231 11 residues pruned to eliminate duplicates Z: 10 10.230 1.684 0.316 0.804 1.000 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 11 6.999 1.591 0.277 0.665 0.800 0.600 CB 1.169 11 residues pruned to eliminate duplicates Z: 11 9.772 1.673 0.363 0.756 0.900 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 7.913 1.607 0.411 0.698 0.818 0.636 N 1.074 12 residues pruned to eliminate duplicates Z: 6 4.867 1.634 0.338 0.690 0.800 0.800 N 1.045 13 residues pruned to eliminate duplicates Z: 8 11.580 1.554 0.906 0.822 1.000 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 6.687 1.668 0.411 0.680 1.000 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 10 9.292 1.555 0.531 0.625 1.000 0.444 CB 1.156 9 residues pruned to eliminate duplicates Z: 9 11.640 1.627 0.569 0.844 1.000 0.750 CB 1.200 9 residues pruned to eliminate duplicates Z: 8 11.595 1.635 0.622 0.856 1.000 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 12.055 1.580 0.613 0.823 1.000 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 11.872 2.114 0.523 0.738 0.857 0.714 CA 1.314 8 residues pruned to eliminate duplicates Z: 6 13.401 2.083 0.753 0.641 1.000 0.600 CB 1.438 6 residues pruned to eliminate duplicates Z: 10 12.400 2.003 0.681 0.599 0.778 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 9 16.419 1.919 1.272 0.787 0.875 0.625 N 1.182 9 residues pruned to eliminate duplicates Z: 12 14.370 1.991 0.692 0.692 0.818 0.636 N 1.319 12 residues pruned to eliminate duplicates Z: 7 11.919 1.938 0.580 0.635 1.000 0.500 N 1.400 7 residues pruned to eliminate duplicates Z: 11 8.755 1.863 0.494 0.505 0.900 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 14 14.791 1.879 0.813 0.668 0.923 0.615 CB 1.117 13 residues pruned to eliminate duplicates Z: 13 19.407 1.961 0.674 0.871 1.000 0.667 CB 1.245 14 residues pruned to eliminate duplicates Z: 8 9.832 1.911 0.304 0.812 1.000 1.000 N 1.137 8 residues pruned to eliminate duplicates Z: 13 7.676 1.951 0.139 0.223 1.000 0.333 CB 1.380 26 residues pruned to eliminate duplicates Z: 16 8.089 1.790 0.282 0.307 0.933 0.600 CB 1.209 22 residues pruned to eliminate duplicates Z: 15 6.601 1.878 0.151 0.275 0.857 0.429 CB 1.229 15 residues pruned to eliminate duplicates Z: 19 5.471 1.674 0.078 0.325 0.833 0.500 CB 1.039 19 residues pruned to eliminate duplicates Z: 7 5.922 1.737 0.377 0.567 1.000 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 10 6.226 1.555 0.432 0.546 0.778 0.333 N 1.146 10 residues pruned to eliminate duplicates Z: 10 11.057 1.702 0.345 0.682 1.000 0.667 CB 1.362 8 residues pruned to eliminate duplicates Z: 7 10.042 1.698 0.801 0.755 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 9 11.307 1.623 0.541 0.781 1.000 0.500 CB 1.248 9 residues pruned to eliminate duplicates Z: 7 10.801 1.756 0.513 0.878 1.000 0.667 N 1.204 7 residues pruned to eliminate duplicates Z: 6 13.567 1.934 0.785 0.643 1.000 0.600 CB 1.537 7 residues pruned to eliminate duplicates Z: 8 9.945 1.630 0.782 0.723 1.000 0.714 CB 1.058 8 residues pruned to eliminate duplicates Z: 7 10.256 1.775 0.955 0.555 1.000 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 10.389 1.912 0.515 0.686 1.000 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 9 11.236 1.684 0.810 0.706 0.875 0.625 CB 1.235 6 residues pruned to eliminate duplicates Z: 13 12.193 1.679 0.384 0.748 1.000 0.667 N 1.214 12 residues pruned to eliminate duplicates Z: 11 14.231 1.788 0.674 0.806 0.900 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 12 15.975 1.829 0.538 0.694 1.000 0.545 N 1.435 12 residues pruned to eliminate duplicates Z: 12 11.998 1.863 0.517 0.632 0.818 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 15 11.181 1.682 0.580 0.655 0.857 0.500 CB 1.135 15 residues pruned to eliminate duplicates Z: 13 8.894 1.778 0.326 0.478 0.917 0.583 CB 1.215 13 residues pruned to eliminate duplicates Z: 8 9.722 1.928 0.337 0.600 0.857 0.571 CB 1.512 8 residues pruned to eliminate duplicates Z: 8 9.837 1.876 0.529 0.568 0.857 0.571 CB 1.416 6 residues pruned to eliminate duplicates Z: 12 14.125 1.738 0.501 0.795 1.000 0.545 N 1.261 14 residues pruned to eliminate duplicates Z: 14 11.171 1.694 0.687 0.677 0.769 0.538 N 1.197 14 residues pruned to eliminate duplicates Z: 8 8.772 1.881 0.267 0.600 0.857 0.714 CB 1.476 6 residues pruned to eliminate duplicates Z: 17 19.517 1.834 0.497 0.828 0.875 0.750 CB 1.530 17 residues pruned to eliminate duplicates Z: 10 12.387 1.853 0.185 0.767 1.000 0.667 CB 1.484 11 residues pruned to eliminate duplicates Z: 16 23.918 1.895 0.853 0.867 0.867 0.667 CB 1.485 16 residues pruned to eliminate duplicates Z: 13 15.210 2.082 0.438 0.510 0.833 0.500 N 1.742 13 residues pruned to eliminate duplicates Z: 21 18.913 1.999 0.415 0.643 0.950 0.600 CB 1.378 21 residues pruned to eliminate duplicates Z: 14 22.297 2.067 0.562 0.797 0.923 0.769 CB 1.599 14 residues pruned to eliminate duplicates Z: 12 9.322 1.871 0.109 0.576 0.909 0.364 CB 1.385 12 residues pruned to eliminate duplicates Z: 23 15.051 1.904 0.500 0.579 0.864 0.636 CB 1.205 23 residues pruned to eliminate duplicates Z: 22 17.304 1.951 0.525 0.627 0.905 0.524 CB 1.245 17 residues pruned to eliminate duplicates Z: 16 23.676 1.909 0.544 0.830 1.000 0.733 O 1.560 21 residues pruned to eliminate duplicates Z: 14 26.138 2.058 0.475 0.880 1.000 0.692 O 1.731 15 residues pruned to eliminate duplicates Z: 15 21.501 2.011 0.523 0.809 0.857 0.643 N 1.672 15 residues pruned to eliminate duplicates Z: 14 11.040 1.979 0.632 0.475 0.692 0.385 CB 1.405 14 residues pruned to eliminate duplicates Z: 25 11.088 1.834 0.557 0.450 0.708 0.417 CB 1.179 19 residues pruned to eliminate duplicates Z: 17 21.801 2.061 0.523 0.721 0.875 0.688 CB 1.625 17 residues pruned to eliminate duplicates Z: 10 12.190 2.047 0.585 0.492 0.889 0.444 CB 1.421 10 residues pruned to eliminate duplicates Z: 21 15.435 2.006 0.542 0.581 0.800 0.650 CB 1.291 21 residues pruned to eliminate duplicates Z: 21 14.096 1.937 0.404 0.548 0.800 0.400 CB 1.381 20 residues pruned to eliminate duplicates Z: 6 8.959 1.787 0.740 0.849 0.800 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 10 5.206 1.701 0.756 0.181 0.778 0.444 N 1.097 10 residues pruned to eliminate duplicates Z: 7 5.080 1.734 0.355 0.276 1.000 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 10 8.391 1.749 0.432 0.882 0.889 0.667 N 0.909 10 residues pruned to eliminate duplicates Z: 9 8.324 1.781 0.537 0.825 0.875 0.500 N 0.928 8 residues pruned to eliminate duplicates Z: 7 8.007 1.577 0.922 0.614 1.000 0.500 N 0.968 7 residues pruned to eliminate duplicates Z: 10 14.105 1.847 0.401 0.814 1.000 0.556 CB 1.383 9 residues pruned to eliminate duplicates Z: 10 13.646 1.695 0.921 0.883 1.000 0.556 CB 1.009 9 residues pruned to eliminate duplicates Z: 11 15.461 1.749 0.695 0.885 1.000 0.400 N 1.191 11 residues pruned to eliminate duplicates Z: 17 15.500 1.892 0.563 0.592 0.938 0.625 CB 1.280 13 residues pruned to eliminate duplicates Z: 15 20.696 1.975 0.638 0.700 1.000 0.714 CB 1.425 15 residues pruned to eliminate duplicates Z: 11 13.890 2.077 0.528 0.749 0.900 0.800 CB 1.232 11 residues pruned to eliminate duplicates Z: 16 17.973 2.024 0.628 0.580 0.933 0.733 CB 1.397 17 residues pruned to eliminate duplicates Z: 12 18.911 2.143 0.548 0.807 0.909 0.636 CB 1.448 13 residues pruned to eliminate duplicates Z: 12 25.789 2.134 0.732 0.822 1.000 0.818 CB 1.592 15 residues pruned to eliminate duplicates Z: 12 22.776 2.071 0.628 0.788 1.000 0.545 CB 1.582 12 residues pruned to eliminate duplicates Z: 10 15.261 1.934 0.649 0.730 0.889 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 16 18.424 1.978 0.595 0.604 0.933 0.667 CB 1.463 13 residues pruned to eliminate duplicates Z: 11 19.863 2.012 0.653 0.859 1.000 0.900 CB 1.390 11 residues pruned to eliminate duplicates Z: 9 10.164 1.910 0.912 0.619 0.875 0.500 CB 1.005 9 residues pruned to eliminate duplicates Z: 16 15.269 1.969 0.750 0.608 0.867 0.667 CB 1.191 16 residues pruned to eliminate duplicates Z: 12 9.237 1.867 0.795 0.498 0.727 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 8 9.419 1.881 0.129 0.696 1.000 0.429 N 1.402 8 residues pruned to eliminate duplicates Z: 6 3.721 1.674 -0.098 0.277 1.000 0.400 CB 1.418 6 residues pruned to eliminate duplicates Z: 19 12.533 1.698 0.577 0.490 0.833 0.500 N 1.337 19 residues pruned to eliminate duplicates Z: 6 2.083 1.192 0.496 0.248 1.000 0.600 O 0.698 Z: 13 12.008 1.768 0.149 0.811 0.917 0.667 CB 1.419 20 residues pruned to eliminate duplicates Z: 6 3.212 1.800 -0.188 0.740 0.800 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 13 6.781 1.734 0.283 0.559 0.833 0.500 CB 0.997 13 residues pruned to eliminate duplicates Z: 14 12.194 1.814 0.425 0.723 0.923 0.615 CB 1.159 14 residues pruned to eliminate duplicates Z: 11 8.339 1.869 0.173 0.727 0.800 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 17 9.804 1.818 0.134 0.591 0.938 0.688 CB 1.162 17 residues pruned to eliminate duplicates Z: 8 6.973 1.786 0.687 0.579 0.857 0.714 CB 0.945 8 residues pruned to eliminate duplicates Z: 7 10.138 1.793 0.635 0.653 0.833 0.333 CB 1.469 7 residues pruned to eliminate duplicates Z: 13 14.501 1.681 0.810 0.817 0.917 0.750 N 1.140 13 residues pruned to eliminate duplicates Z: 8 6.318 1.728 0.372 0.535 0.714 0.429 N 1.362 8 residues pruned to eliminate duplicates Z: 9 6.304 1.632 0.442 0.487 0.875 0.250 N 1.097 9 residues pruned to eliminate duplicates Z: 22 19.905 2.087 0.455 0.577 0.857 0.667 CB 1.549 24 residues pruned to eliminate duplicates Z: 6 4.017 1.551 0.624 0.262 0.800 0.400 N 1.170 6 residues pruned to eliminate duplicates Z: 14 14.108 2.095 0.398 0.523 0.923 0.692 CB 1.415 14 residues pruned to eliminate duplicates Z: 23 15.518 1.983 0.506 0.466 0.864 0.682 CB 1.328 23 residues pruned to eliminate duplicates Z: 23 17.552 2.014 0.597 0.521 0.864 0.727 CB 1.319 23 residues pruned to eliminate duplicates Z: 14 13.971 1.953 0.785 0.401 0.769 0.538 CB 1.603 14 residues pruned to eliminate duplicates Z: 15 14.249 1.920 0.537 0.516 0.857 0.571 N 1.481 15 residues pruned to eliminate duplicates Z: 24 12.057 1.883 0.350 0.477 0.870 0.565 CB 1.164 20 residues pruned to eliminate duplicates Z: 8 6.554 1.560 0.688 0.428 1.000 0.571 CA 1.014 8 residues pruned to eliminate duplicates Z: 15 10.360 2.014 0.450 0.423 0.714 0.643 CB 1.438 15 residues pruned to eliminate duplicates Z: 26 15.004 1.844 0.543 0.439 0.880 0.480 CB 1.277 26 residues pruned to eliminate duplicates Z: 38 19.353 1.999 0.430 0.521 0.892 0.649 CB 1.222 41 residues pruned to eliminate duplicates Z: 10 7.581 2.056 0.301 0.757 1.000 0.667 CB 0.752 10 residues pruned to eliminate duplicates Z: 9 12.233 2.104 0.387 0.727 1.000 0.625 CB 1.208 11 residues pruned to eliminate duplicates Z: 12 9.510 1.862 0.469 0.660 0.818 0.364 CB 1.105 8 residues pruned to eliminate duplicates Z: 11 10.380 1.975 0.525 0.706 0.900 0.600 CB 1.004 14 residues pruned to eliminate duplicates Z: 11 8.987 1.979 0.175 0.775 0.900 0.800 CB 1.065 11 residues pruned to eliminate duplicates Z: 13 12.627 2.014 0.408 0.634 0.917 0.583 CB 1.237 12 residues pruned to eliminate duplicates Z: 9 11.520 1.999 0.161 0.911 1.000 0.875 N 1.244 9 residues pruned to eliminate duplicates Z: 14 9.438 2.066 0.016 0.655 0.846 0.538 CB 1.276 14 residues pruned to eliminate duplicates Z: 14 8.748 2.052 -0.022 0.661 0.846 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 13 8.931 2.032 -0.052 0.712 0.917 0.750 CB 1.205 13 residues pruned to eliminate duplicates Z: 11 12.324 2.043 0.476 0.735 0.800 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 18 8.755 1.896 0.273 0.360 0.706 0.412 CB 1.449 18 residues pruned to eliminate duplicates Z: 13 5.178 1.862 0.216 0.314 0.833 0.417 CB 0.974 5 residues pruned to eliminate duplicates Z: 6 4.570 1.489 0.481 0.367 1.000 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 24 12.154 1.841 0.437 0.337 0.870 0.435 CB 1.315 24 residues pruned to eliminate duplicates Z: 14 7.423 1.765 0.296 0.497 0.769 0.308 CB 1.173 14 residues pruned to eliminate duplicates Z: 23 7.958 1.757 0.237 0.386 0.773 0.455 CB 1.140 23 residues pruned to eliminate duplicates Z: 17 8.159 1.755 0.272 0.400 0.875 0.438 CB 1.161 17 residues pruned to eliminate duplicates Z: 17 11.141 1.814 0.397 0.363 1.000 0.500 CB 1.274 17 residues pruned to eliminate duplicates Z: 12 5.796 1.637 0.356 0.384 0.636 0.182 CB 1.400 12 residues pruned to eliminate duplicates Z: 30 11.949 1.746 0.305 0.430 0.931 0.586 CB 1.124 30 residues pruned to eliminate duplicates Z: 29 10.701 1.742 0.342 0.376 0.857 0.571 CB 1.152 29 residues pruned to eliminate duplicates Z: 21 10.479 1.813 0.238 0.364 1.000 0.450 CB 1.209 21 residues pruned to eliminate duplicates Z: 36 13.459 1.763 0.321 0.397 0.914 0.429 CB 1.191 36 residues pruned to eliminate duplicates Z: 17 8.552 1.714 0.501 0.325 0.812 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 28 12.151 1.806 0.255 0.428 0.926 0.519 CB 1.201 28 residues pruned to eliminate duplicates Z: 28 13.879 1.805 0.343 0.424 1.000 0.481 CB 1.193 28 residues pruned to eliminate duplicates Z: 28 12.454 1.827 0.318 0.358 0.926 0.444 CB 1.252 28 residues pruned to eliminate duplicates Z: 28 13.342 1.796 0.505 0.396 0.926 0.519 CB 1.146 28 residues pruned to eliminate duplicates Z: 28 10.494 1.787 0.403 0.320 0.815 0.519 CB 1.205 28 residues pruned to eliminate duplicates Z: 14 10.180 1.635 0.797 0.399 0.923 0.615 CB 1.158 14 residues pruned to eliminate duplicates Z: 34 15.517 1.754 0.444 0.454 0.939 0.515 CB 1.190 34 residues pruned to eliminate duplicates Z: 16 7.378 1.747 0.486 0.371 0.800 0.533 CB 1.054 16 residues pruned to eliminate duplicates Z: 12 10.925 1.695 0.565 0.643 0.909 0.364 CB 1.195 11 residues pruned to eliminate duplicates Z: 15 11.820 1.583 0.768 0.796 0.857 0.571 CB 1.016 15 residues pruned to eliminate duplicates Z: 15 16.291 1.692 0.955 0.571 1.000 0.643 CB 1.230 15 residues pruned to eliminate duplicates Z: 13 12.295 1.674 0.550 0.889 1.000 0.917 CB 0.985 13 residues pruned to eliminate duplicates Z: 16 14.244 1.668 0.759 0.501 0.933 0.667 N 1.341 16 residues pruned to eliminate duplicates Z: 12 7.705 1.612 0.570 0.465 0.818 0.364 CB 1.162 12 residues pruned to eliminate duplicates Z: 7 9.191 1.838 0.597 0.503 1.000 0.500 CB 1.275 7 residues pruned to eliminate duplicates Z: 8 4.040 1.400 0.422 0.563 0.857 0.571 CB 0.841 8 residues pruned to eliminate duplicates Z: 9 6.725 1.577 0.990 0.474 0.750 0.375 CB 1.037 9 residues pruned to eliminate duplicates Z: 22 6.537 1.653 0.368 0.258 0.810 0.476 CB 1.028 25 residues pruned to eliminate duplicates Z: 6 4.944 1.594 0.298 0.432 1.000 0.400 CA 1.147 6 residues pruned to eliminate duplicates Z: 13 8.990 1.766 0.400 0.479 0.917 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 10 9.628 1.845 0.612 0.529 1.000 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 6 6.144 1.518 0.806 0.533 1.000 0.600 CB 0.970 Z: 6 3.391 1.423 0.740 0.266 0.800 0.000 N 1.000 Z: 19 24.199 1.957 0.348 0.788 1.000 0.833 CB 1.679 19 residues pruned to eliminate duplicates Z: 26 21.146 2.105 0.335 0.570 0.920 0.600 CB 1.528 33 residues pruned to eliminate duplicates Z: 14 26.863 2.157 0.620 0.897 1.000 0.769 CB 1.526 14 residues pruned to eliminate duplicates Z: 17 16.935 2.154 0.145 0.758 0.938 0.750 CB 1.456 17 residues pruned to eliminate duplicates Z: 25 22.363 2.116 0.411 0.657 0.917 0.667 CB 1.441 25 residues pruned to eliminate duplicates Z: 17 19.833 2.185 0.293 0.737 1.000 0.812 CB 1.419 17 residues pruned to eliminate duplicates Z: 26 20.007 2.120 0.424 0.601 0.920 0.560 CB 1.309 26 residues pruned to eliminate duplicates Z: 18 23.600 2.139 0.369 0.831 0.941 0.882 CB 1.561 18 residues pruned to eliminate duplicates Z: 17 19.190 2.136 0.254 0.807 1.000 0.812 CB 1.371 17 residues pruned to eliminate duplicates Z: 16 18.702 2.200 0.167 0.741 1.000 0.667 CB 1.516 16 residues pruned to eliminate duplicates Z: 23 17.277 1.852 0.452 0.612 0.909 0.727 CB 1.355 23 residues pruned to eliminate duplicates Z: 28 21.334 2.054 0.358 0.660 0.889 0.593 CB 1.428 28 residues pruned to eliminate duplicates Z: 28 19.495 2.061 0.342 0.612 0.889 0.630 CB 1.372 28 residues pruned to eliminate duplicates Z: 28 19.969 2.030 0.430 0.578 0.889 0.741 CB 1.381 28 residues pruned to eliminate duplicates Z: 19 15.300 1.866 0.508 0.737 0.944 0.667 CB 1.097 19 residues pruned to eliminate duplicates Z: 21 23.097 1.989 0.468 0.772 0.950 0.700 CB 1.463 21 residues pruned to eliminate duplicates Z: 22 17.141 1.925 0.570 0.565 0.905 0.524 CB 1.285 22 residues pruned to eliminate duplicates Z: 7 3.031 1.656 0.692 0.279 0.667 0.167 CB 0.850 6 residues pruned to eliminate duplicates Z: 21 21.837 1.916 0.468 0.784 1.000 0.750 CB 1.352 30 residues pruned to eliminate duplicates Z: 11 4.985 1.650 0.138 0.374 0.900 0.300 CB 1.067 295 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 13 D: 9 E: 14 F: 10 G: 9 H: 14 I: 22 J: 11 K: 15 L: 22 M: 45 N: 38 O: 42 P: 11 CC for partial structure against native data = 21.04 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.511, Connect. = 0.708 for dens.mod. cycle 1 = 0.300, Contrast = 0.598, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.677, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.773 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.778 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.780 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2616 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 22.356 2.100 0.683 0.834 1.000 0.636 CB 1.429 B: 13 20.329 2.110 0.455 0.845 0.917 0.500 CB 1.550 C: 12 11.837 1.855 0.391 0.878 0.909 0.818 CB 1.105 D: 7 4.192 1.867 0.614 0.571 1.000 0.500 CB 0.530 E: 8 4.790 1.837 0.084 0.422 0.857 0.571 CB 1.150 F: 11 16.024 1.915 0.483 0.884 0.900 0.500 CB 1.433 11 residues pruned to eliminate duplicates G: 8 3.194 1.741 0.424 0.860 0.857 0.714 CB 0.418 H: 25 19.395 1.950 0.580 0.552 0.917 0.708 CB 1.332 I: 21 11.200 1.995 0.346 0.441 0.800 0.600 CB 1.239 19 residues pruned to eliminate duplicates J: 23 17.536 2.061 0.435 0.555 0.864 0.727 CB 1.387 23 residues pruned to eliminate duplicates 6 0.854 1.979 0.482 0.827 1.000 0.600 CB 0.098 ? K: 10 11.348 2.038 0.449 0.870 0.889 0.778 CB 1.052 10 residues pruned to eliminate duplicates L: 12 26.307 2.092 0.662 0.901 1.000 0.909 CB 1.629 12 residues pruned to eliminate duplicates M: 6 8.794 1.906 0.516 0.646 0.800 0.800 CA 1.486 N: 10 14.442 2.046 0.353 0.883 1.000 0.889 CB 1.258 O: 10 13.204 1.843 0.473 0.816 0.889 0.667 CB 1.386 8 residues pruned to eliminate duplicates P: 11 17.722 1.979 0.639 0.839 1.000 0.800 CB 1.290 10 residues pruned to eliminate duplicates Q: 7 8.351 1.863 0.232 0.739 0.833 0.833 N 1.439 R: 7 8.750 1.896 0.163 0.751 1.000 0.667 CB 1.295 S: 9 7.164 1.968 0.126 0.597 0.875 0.500 CB 1.190 9 residues pruned to eliminate duplicates T: 12 24.275 2.129 0.735 0.899 1.000 0.909 CB 1.416 12 residues pruned to eliminate duplicates U: 21 18.523 2.101 0.502 0.587 0.850 0.750 CB 1.420 23 residues pruned to eliminate duplicates V: 9 2.448 1.805 0.601 0.139 0.375 0.125 CB 1.251 W: 13 13.614 1.639 0.699 0.816 0.917 0.583 N 1.170 7 residues pruned to eliminate duplicates X: 6 4.598 1.867 0.833 0.536 0.800 0.800 CB 0.725 7 residues pruned to eliminate duplicates Y: 8 9.674 2.048 0.526 0.785 0.857 0.857 CB 1.063 8 residues pruned to eliminate duplicates Z: 12 15.582 1.788 0.581 0.780 1.000 0.818 CB 1.299 Z: 11 16.472 1.768 0.795 0.829 1.000 0.700 CB 1.235 Z: 8 5.214 1.868 0.438 0.450 0.857 0.429 CB 0.901 Z: 15 15.451 1.951 0.344 0.795 0.857 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 12 7.498 1.874 0.084 0.824 1.000 0.727 CB 0.840 11 residues pruned to eliminate duplicates Z: 8 13.331 1.972 0.335 0.820 1.000 1.000 CB 1.450 Z: 8 7.967 1.806 0.322 0.779 1.000 1.000 CB 0.986 Z: 14 8.643 1.584 0.422 0.713 0.923 0.692 CB 0.951 Z: 7 5.111 1.603 0.521 0.410 0.833 0.667 CB 1.129 Z: 11 5.870 1.644 0.268 0.519 0.900 0.700 CB 0.970 Z: 24 14.751 2.042 0.389 0.455 0.870 0.609 CB 1.306 24 residues pruned to eliminate duplicates Z: 7 4.580 1.641 1.158 0.240 0.500 0.500 CB 1.427 Z: 10 7.689 1.644 0.367 0.718 1.000 0.667 N 0.936 Z: 16 27.433 2.063 0.644 0.863 0.933 0.933 CA 1.642 14 residues pruned to eliminate duplicates Z: 13 8.249 2.007 0.092 0.557 0.833 0.500 CB 1.234 Z: 16 9.494 1.625 0.634 0.868 0.933 0.733 CB 0.723 Z: 9 11.277 1.665 0.365 0.900 1.000 0.875 CB 1.254 9 residues pruned to eliminate duplicates Z: 8 13.305 1.961 0.345 0.899 1.000 1.000 CB 1.363 8 residues pruned to eliminate duplicates Z: 9 8.200 1.514 0.811 0.725 0.875 0.625 N 0.986 Z: 12 10.241 1.680 0.773 0.601 0.727 0.545 CB 1.295 8 residues pruned to eliminate duplicates Z: 8 13.339 1.920 0.738 0.771 0.857 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 7 5.300 1.781 0.207 0.320 0.833 0.500 CA 1.472 Z: 13 23.218 1.990 0.874 0.814 1.000 0.500 CB 1.368 13 residues pruned to eliminate duplicates Z: 15 8.142 1.717 0.289 0.428 0.929 0.500 CB 1.141 8 residues pruned to eliminate duplicates Z: 11 3.699 1.682 0.438 0.330 0.600 0.400 CB 0.971 11 residues pruned to eliminate duplicates Z: 11 16.481 1.922 0.791 0.802 0.900 0.500 CB 1.292 11 residues pruned to eliminate duplicates Z: 6 11.009 1.997 0.593 0.776 1.000 1.000 CB 1.213 5 residues pruned to eliminate duplicates Z: 10 6.573 1.864 0.059 0.791 0.889 0.778 CB 0.968 10 residues pruned to eliminate duplicates Z: 10 5.046 1.750 0.492 0.270 0.778 0.444 CB 1.076 7 residues pruned to eliminate duplicates Z: 9 6.533 1.507 0.428 0.683 0.875 0.500 CB 1.036 Z: 13 8.104 1.725 0.452 0.506 0.917 0.500 CB 1.013 13 residues pruned to eliminate duplicates Z: 8 9.229 1.835 0.252 0.585 1.000 0.714 CB 1.400 7 residues pruned to eliminate duplicates Z: 11 11.217 1.855 0.172 0.847 1.000 1.000 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 6.428 1.930 0.171 0.654 0.714 0.571 CB 1.303 8 residues pruned to eliminate duplicates Z: 12 23.369 2.132 0.493 0.900 1.000 0.909 CB 1.581 12 residues pruned to eliminate duplicates Z: 8 11.115 1.625 0.606 0.775 1.000 0.714 CB 1.262 10 residues pruned to eliminate duplicates Z: 23 15.791 2.042 0.431 0.472 0.864 0.591 CB 1.373 23 residues pruned to eliminate duplicates Z: 9 9.158 1.755 0.420 0.786 0.875 0.375 CB 1.155 Z: 9 12.804 1.808 0.585 0.885 0.875 0.875 CB 1.303 8 residues pruned to eliminate duplicates Z: 22 14.779 2.030 0.262 0.515 0.810 0.476 CB 1.532 24 residues pruned to eliminate duplicates Z: 11 6.893 1.595 0.549 0.444 0.900 0.600 CA 1.039 11 residues pruned to eliminate duplicates Z: 7 8.612 1.843 0.490 0.747 1.000 0.833 CB 1.027 7 residues pruned to eliminate duplicates Z: 9 6.363 1.961 0.215 0.844 1.000 0.875 CB 0.702 Z: 12 4.059 1.786 0.999 0.797 0.818 0.727 CB 0.323 Z: 11 8.514 1.798 0.372 0.497 1.000 0.800 CB 1.095 15 residues pruned to eliminate duplicates Z: 6 4.394 1.721 0.025 0.496 0.800 0.400 CB 1.398 6 residues pruned to eliminate duplicates Z: 11 5.857 1.765 0.069 0.709 0.800 0.800 CB 1.014 9 residues pruned to eliminate duplicates Z: 8 14.940 1.874 1.029 0.735 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 10 12.442 1.759 0.427 0.802 1.000 0.778 CB 1.269 9 residues pruned to eliminate duplicates Z: 7 2.478 1.538 0.845 0.351 0.500 0.333 CB 0.838 Z: 8 6.030 1.653 0.464 0.625 0.714 0.429 N 1.172 8 residues pruned to eliminate duplicates Z: 20 19.907 2.116 0.555 0.550 0.895 0.842 CB 1.477 20 residues pruned to eliminate duplicates Z: 21 15.003 1.950 0.541 0.550 0.950 0.550 CB 1.119 21 residues pruned to eliminate duplicates Z: 6 7.372 1.732 0.324 0.660 1.000 0.400 CB 1.239 Z: 8 6.881 1.946 0.185 0.873 1.000 0.714 CB 0.822 9 residues pruned to eliminate duplicates Z: 24 15.100 1.952 0.569 0.491 0.783 0.652 CB 1.326 24 residues pruned to eliminate duplicates Z: 14 14.879 2.016 0.411 0.719 0.769 0.615 N 1.547 14 residues pruned to eliminate duplicates Z: 7 4.693 1.618 0.124 0.468 1.000 0.500 N 1.089 7 residues pruned to eliminate duplicates Z: 15 16.525 1.982 0.419 0.771 0.857 0.643 CB 1.441 15 residues pruned to eliminate duplicates Z: 7 4.741 1.463 0.140 0.795 0.833 0.833 CB 1.075 Z: 6 3.809 1.617 0.531 0.289 0.800 0.400 CB 1.090 Z: 7 3.816 1.572 0.351 0.727 0.833 0.500 CB 0.717 Z: 21 12.608 2.040 0.377 0.479 0.900 0.550 CB 1.140 19 residues pruned to eliminate duplicates Z: 7 7.151 1.630 0.566 0.710 0.833 0.500 O 1.134 7 residues pruned to eliminate duplicates Z: 11 16.942 2.032 0.708 0.735 0.900 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 7 3.964 1.739 0.240 0.261 0.667 0.500 N 1.479 Z: 15 21.624 1.939 0.870 0.831 1.000 0.643 CB 1.197 14 residues pruned to eliminate duplicates Z: 10 6.586 1.477 0.978 0.680 0.778 0.444 CB 0.819 9 residues pruned to eliminate duplicates Z: 12 10.194 1.928 0.296 0.790 1.000 0.636 CB 0.954 12 residues pruned to eliminate duplicates Z: 6 3.066 1.564 0.447 0.413 0.600 0.600 CB 1.106 6 residues pruned to eliminate duplicates 6 1.976 1.515 0.317 0.631 0.800 0.800 CB 0.489 ? Z: 8 3.104 1.625 0.562 0.355 0.714 0.286 CB 0.757 Z: 13 3.396 1.745 0.352 0.241 0.500 0.333 CB 1.121 Z: 9 5.564 1.580 0.349 0.767 0.875 0.625 CB 0.832 6 1.089 1.185 0.492 0.272 0.400 0.400 CA 0.892 ? Z: 13 8.680 1.522 0.462 0.813 0.917 0.750 CB 0.936 13 residues pruned to eliminate duplicates Z: 9 9.154 1.624 0.707 0.844 0.875 0.625 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 3.879 1.495 0.545 0.318 0.800 0.400 CB 1.148 Z: 16 10.671 1.547 0.642 0.763 0.933 0.733 CB 0.920 14 residues pruned to eliminate duplicates Z: 9 3.566 1.739 0.174 0.376 0.750 0.375 CB 0.939 Z: 15 13.926 1.974 0.447 0.744 0.786 0.571 CB 1.333 15 residues pruned to eliminate duplicates Z: 15 5.233 1.649 0.501 0.284 0.643 0.500 CB 1.121 15 residues pruned to eliminate duplicates Z: 10 9.186 1.954 0.212 0.874 1.000 0.889 CB 0.940 10 residues pruned to eliminate duplicates Z: 9 2.754 1.348 0.215 0.235 0.750 0.375 CB 1.079 Z: 11 13.368 1.869 0.964 0.743 0.800 0.400 CB 1.158 8 residues pruned to eliminate duplicates Z: 6 3.943 1.657 -0.073 0.458 1.000 0.600 CB 1.199 Z: 7 6.464 1.603 0.871 0.663 0.833 0.667 CB 0.907 10 residues pruned to eliminate duplicates Z: 11 14.841 1.964 0.476 0.865 1.000 1.000 CB 1.186 11 residues pruned to eliminate duplicates Z: 11 14.941 1.691 0.871 0.788 0.900 0.500 CB 1.288 19 residues pruned to eliminate duplicates Z: 10 11.561 1.715 0.531 0.769 1.000 0.778 CB 1.156 6 residues pruned to eliminate duplicates Z: 14 22.352 2.006 0.638 0.877 0.923 0.769 CB 1.484 13 residues pruned to eliminate duplicates 6 0.769 1.175 0.543 0.296 0.800 0.800 CB 0.298 ? Z: 8 6.554 1.708 0.548 0.871 1.000 1.000 CB 0.683 10 residues pruned to eliminate duplicates Z: 7 4.711 1.476 0.646 0.255 1.000 0.667 CB 1.048 Z: 16 10.309 1.689 0.401 0.426 0.933 0.533 CB 1.302 14 residues pruned to eliminate duplicates Z: 25 16.464 2.008 0.561 0.475 0.875 0.542 CB 1.256 25 residues pruned to eliminate duplicates Z: 7 3.129 1.671 0.305 0.775 0.833 0.833 CB 0.551 7 residues pruned to eliminate duplicates Z: 8 3.941 1.784 0.703 0.212 0.429 0.286 CB 1.607 Z: 7 2.868 1.349 0.724 0.290 0.833 0.333 CB 0.764 Z: 13 15.048 1.677 0.983 0.926 1.000 0.667 CB 0.916 15 residues pruned to eliminate duplicates Z: 9 13.338 1.822 0.483 0.876 0.875 0.500 CB 1.451 9 residues pruned to eliminate duplicates Z: 9 2.811 1.433 0.149 0.416 0.875 0.500 CB 0.753 Z: 14 23.101 2.078 0.438 0.857 1.000 0.769 CB 1.580 20 residues pruned to eliminate duplicates Z: 9 4.532 1.863 0.080 0.478 0.875 0.250 CB 0.930 9 residues pruned to eliminate duplicates Z: 7 3.406 1.815 0.327 0.302 0.833 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 10 5.930 1.682 0.514 0.534 0.667 0.444 CB 1.126 Z: 10 9.755 1.823 0.335 0.846 0.889 0.667 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 3.949 1.638 0.229 0.613 0.800 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 7 2.588 1.599 0.168 0.528 0.833 0.333 CB 0.660 6 residues pruned to eliminate duplicates Z: 15 9.482 1.523 0.391 0.901 1.000 0.929 CB 0.854 15 residues pruned to eliminate duplicates Z: 6 2.285 1.224 0.294 0.405 0.800 0.400 CB 0.891 Z: 15 20.649 1.916 0.687 0.887 0.929 0.714 CB 1.326 15 residues pruned to eliminate duplicates Z: 12 10.457 1.911 0.242 0.825 0.909 0.818 CB 1.103 12 residues pruned to eliminate duplicates Z: 9 11.378 1.754 0.325 0.851 1.000 0.750 CB 1.281 8 residues pruned to eliminate duplicates Z: 6 3.782 1.712 0.111 0.658 1.000 0.600 CB 0.769 Z: 8 5.547 1.708 0.184 0.546 1.000 0.286 CB 0.992 Z: 8 3.249 1.375 0.369 0.402 0.857 0.857 CB 0.843 Z: 10 15.032 1.860 0.463 0.854 1.000 0.889 CB 1.361 10 residues pruned to eliminate duplicates Z: 18 5.168 1.762 0.322 0.400 0.647 0.353 CB 0.924 13 residues pruned to eliminate duplicates 6 1.028 1.581 0.142 0.414 0.800 0.400 CB 0.348 ? Z: 7 2.388 1.356 0.633 0.224 0.667 0.333 CA 0.912 Z: 12 9.840 1.539 0.308 0.773 1.000 0.727 CB 1.158 12 residues pruned to eliminate duplicates Z: 11 5.967 1.775 0.388 0.549 0.700 0.300 N 1.043 11 residues pruned to eliminate duplicates Z: 6 2.003 1.330 0.087 0.434 0.800 0.400 N 0.829 Z: 12 4.375 1.583 0.410 0.229 0.818 0.364 CB 0.991 Z: 9 6.698 1.900 0.467 0.365 0.750 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 14 9.962 1.739 0.457 0.437 0.923 0.538 CB 1.260 14 residues pruned to eliminate duplicates Z: 8 10.987 1.729 0.657 0.842 0.857 0.571 CB 1.259 8 residues pruned to eliminate duplicates Z: 7 2.122 1.191 0.472 0.250 0.667 0.333 CA 0.988 Z: 7 3.267 1.334 0.764 0.546 0.833 0.500 CB 0.650 Z: 6 2.320 1.337 0.562 0.399 0.600 0.400 CB 0.922 Z: 13 12.087 1.888 0.441 0.525 0.833 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 10 10.992 1.626 0.528 0.776 1.000 0.667 CB 1.155 10 residues pruned to eliminate duplicates Z: 15 26.660 1.945 0.965 0.870 1.000 0.786 CB 1.360 15 residues pruned to eliminate duplicates Z: 9 5.993 1.560 0.414 0.827 0.875 0.750 CB 0.828 10 residues pruned to eliminate duplicates Z: 12 4.866 1.502 0.565 0.278 0.727 0.545 CB 1.103 Z: 10 6.680 1.785 0.665 0.462 0.667 0.444 CB 1.169 10 residues pruned to eliminate duplicates Z: 14 11.275 1.579 0.451 0.936 1.000 1.000 CB 0.950 14 residues pruned to eliminate duplicates Z: 6 2.275 1.336 0.177 0.327 0.800 0.400 N 0.977 Z: 11 6.654 1.829 0.236 0.391 0.800 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 7 6.110 1.815 0.539 0.508 0.667 0.500 CB 1.329 Z: 8 2.818 1.603 0.088 0.238 0.714 0.286 CB 1.159 Z: 6 4.824 1.937 0.165 0.849 1.000 1.000 CB 0.708 6 residues pruned to eliminate duplicates Z: 13 7.628 1.812 0.640 0.447 0.583 0.417 N 1.341 13 residues pruned to eliminate duplicates Z: 6 3.840 1.411 0.218 0.611 0.800 0.600 CB 1.124 Z: 7 8.044 1.889 0.240 0.829 1.000 0.667 CB 1.055 12 residues pruned to eliminate duplicates Z: 11 14.836 1.908 0.804 0.839 0.800 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 12 3.788 1.768 0.153 0.536 0.818 0.818 CB 0.661 12 residues pruned to eliminate duplicates Z: 11 5.695 1.534 0.775 0.392 0.600 0.500 N 1.236 11 residues pruned to eliminate duplicates Z: 8 2.098 1.326 0.373 0.201 0.571 0.286 N 1.087 Z: 7 3.228 1.481 0.424 0.564 0.667 0.500 N 0.881 Z: 12 4.869 1.392 0.294 0.736 1.000 0.636 CB 0.659 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 10.272 2.039 0.491 0.764 1.000 0.600 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 8.032 2.048 0.223 0.808 1.000 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 11 10.969 1.996 0.377 0.837 0.900 0.800 CB 1.049 10 residues pruned to eliminate duplicates Z: 11 14.980 2.003 0.322 0.860 1.000 0.900 CB 1.316 11 residues pruned to eliminate duplicates Z: 11 15.557 1.995 0.543 0.800 0.900 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 11 13.984 1.964 0.688 0.807 0.900 0.700 CB 1.134 11 residues pruned to eliminate duplicates Z: 12 13.447 1.975 0.423 0.742 0.909 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 11 13.821 1.937 0.377 0.862 1.000 0.800 CB 1.203 11 residues pruned to eliminate duplicates Z: 11 16.947 1.961 0.633 0.855 1.000 0.700 CB 1.235 11 residues pruned to eliminate duplicates Z: 13 8.799 1.527 0.298 0.852 1.000 0.750 N 0.948 10 residues pruned to eliminate duplicates Z: 11 7.263 1.560 0.308 0.805 0.900 0.600 N 0.959 11 residues pruned to eliminate duplicates Z: 11 6.155 1.618 0.162 0.598 0.900 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 11 7.968 1.647 0.255 0.627 1.000 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 9 9.753 1.808 0.436 0.663 0.875 0.625 N 1.305 11 residues pruned to eliminate duplicates Z: 9 10.023 1.710 0.304 0.811 0.875 0.625 N 1.385 9 residues pruned to eliminate duplicates Z: 10 9.870 1.729 0.567 0.546 1.000 0.667 N 1.161 10 residues pruned to eliminate duplicates Z: 10 8.042 1.689 0.410 0.561 1.000 0.556 N 1.062 10 residues pruned to eliminate duplicates Z: 11 7.684 1.643 0.614 0.636 0.900 0.400 N 0.896 9 residues pruned to eliminate duplicates Z: 11 6.991 1.593 0.363 0.702 0.800 0.600 N 1.059 11 residues pruned to eliminate duplicates Z: 10 13.395 1.841 0.530 0.734 1.000 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 15.987 1.756 0.779 0.855 1.000 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 9 11.485 1.815 0.524 0.756 0.875 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 11 11.576 1.746 0.593 0.726 0.900 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 10 13.835 1.830 0.660 0.800 0.889 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 13 9.207 1.603 0.338 0.640 1.000 0.667 CB 1.086 13 residues pruned to eliminate duplicates Z: 14 6.400 1.540 0.266 0.597 0.846 0.538 CB 0.981 14 residues pruned to eliminate duplicates Z: 11 7.792 1.895 0.749 0.301 0.800 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 5.621 1.886 0.300 0.473 0.889 0.667 CB 0.883 10 residues pruned to eliminate duplicates Z: 11 5.065 1.804 0.407 0.395 0.700 0.500 CB 1.007 11 residues pruned to eliminate duplicates Z: 11 12.236 1.984 0.686 0.507 0.800 0.600 CA 1.436 11 residues pruned to eliminate duplicates Z: 9 7.980 1.843 0.905 0.568 0.750 0.250 N 1.003 9 residues pruned to eliminate duplicates Z: 12 10.213 1.740 0.873 0.508 0.727 0.364 N 1.290 12 residues pruned to eliminate duplicates Z: 9 8.557 1.896 0.369 0.685 1.000 0.625 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 12.576 1.976 0.550 0.818 1.000 0.750 CB 1.101 9 residues pruned to eliminate duplicates Z: 12 22.382 1.892 0.868 0.893 1.000 0.909 CB 1.370 12 residues pruned to eliminate duplicates Z: 9 10.939 1.903 0.508 0.862 1.000 1.000 CB 0.989 9 residues pruned to eliminate duplicates Z: 7 8.901 2.004 1.015 0.306 0.833 0.500 CB 1.339 7 residues pruned to eliminate duplicates Z: 11 9.038 1.737 0.301 0.581 1.000 0.600 CB 1.170 11 residues pruned to eliminate duplicates Z: 10 9.553 1.792 0.186 0.784 0.778 0.667 CB 1.500 10 residues pruned to eliminate duplicates Z: 11 9.560 1.665 0.448 0.594 0.900 0.800 CB 1.273 11 residues pruned to eliminate duplicates Z: 7 12.023 1.915 0.335 0.863 1.000 0.667 CB 1.409 7 residues pruned to eliminate duplicates Z: 9 8.371 1.765 0.390 0.658 0.750 0.750 CB 1.388 9 residues pruned to eliminate duplicates Z: 11 9.976 1.767 0.416 0.704 0.700 0.600 CB 1.496 10 residues pruned to eliminate duplicates Z: 9 12.562 1.739 0.782 0.845 0.875 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 8 11.197 1.888 0.455 0.729 0.857 0.429 CB 1.462 9 residues pruned to eliminate duplicates Z: 13 12.840 1.540 0.811 0.729 0.917 0.583 CB 1.179 12 residues pruned to eliminate duplicates Z: 11 11.155 1.521 0.650 0.837 1.000 0.800 CB 1.052 11 residues pruned to eliminate duplicates Z: 14 10.641 1.425 0.589 0.777 1.000 0.538 CB 1.021 12 residues pruned to eliminate duplicates Z: 11 14.271 1.626 0.764 0.752 1.000 0.700 CB 1.257 13 residues pruned to eliminate duplicates Z: 9 11.289 1.670 0.955 0.729 1.000 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 13 9.651 1.573 0.765 0.668 0.917 0.667 CB 0.937 13 residues pruned to eliminate duplicates Z: 12 11.070 1.635 0.647 0.670 0.909 0.455 CB 1.166 12 residues pruned to eliminate duplicates 6 0.816 1.446 0.068 0.292 0.400 0.200 CB 0.746 ? Z: 16 9.270 1.639 0.313 0.582 0.867 0.667 CB 1.185 16 residues pruned to eliminate duplicates Z: 21 8.788 1.596 0.333 0.478 0.850 0.550 N 1.111 21 residues pruned to eliminate duplicates Z: 14 7.624 1.675 0.364 0.469 0.692 0.538 CB 1.380 14 residues pruned to eliminate duplicates Z: 14 8.015 1.656 0.421 0.498 0.769 0.692 CB 1.231 14 residues pruned to eliminate duplicates Z: 10 8.659 1.874 0.411 0.431 0.889 0.556 N 1.319 10 residues pruned to eliminate duplicates Z: 14 6.795 1.754 0.218 0.343 0.769 0.308 CB 1.360 14 residues pruned to eliminate duplicates Z: 10 9.206 1.837 0.472 0.529 0.889 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 11 8.519 1.735 0.558 0.481 0.800 0.400 N 1.270 11 residues pruned to eliminate duplicates Z: 8 10.389 1.951 0.527 0.545 0.857 0.571 CB 1.471 8 residues pruned to eliminate duplicates Z: 14 7.443 1.719 0.450 0.483 0.692 0.308 N 1.217 14 residues pruned to eliminate duplicates Z: 15 20.719 2.090 0.407 0.812 0.929 0.571 CB 1.546 15 residues pruned to eliminate duplicates Z: 16 22.893 1.950 0.503 0.813 1.000 0.533 CB 1.536 16 residues pruned to eliminate duplicates Z: 14 19.071 2.016 0.464 0.826 0.923 0.846 CB 1.464 14 residues pruned to eliminate duplicates Z: 20 15.710 1.897 0.447 0.612 0.842 0.526 CB 1.402 20 residues pruned to eliminate duplicates Z: 20 17.239 2.000 0.446 0.669 0.895 0.579 CB 1.308 20 residues pruned to eliminate duplicates Z: 19 17.785 2.056 0.456 0.677 0.889 0.611 CB 1.339 15 residues pruned to eliminate duplicates Z: 14 22.125 2.073 0.461 0.865 1.000 0.692 CB 1.484 14 residues pruned to eliminate duplicates Z: 14 18.537 2.150 0.465 0.773 0.846 0.538 CB 1.515 14 residues pruned to eliminate duplicates Z: 17 13.028 1.981 0.424 0.665 0.812 0.688 CB 1.220 17 residues pruned to eliminate duplicates Z: 15 16.618 2.093 0.268 0.752 0.929 0.643 CB 1.439 15 residues pruned to eliminate duplicates Z: 22 14.212 1.969 0.442 0.595 0.762 0.571 CB 1.308 22 residues pruned to eliminate duplicates Z: 13 14.277 2.095 0.557 0.662 0.750 0.500 N 1.449 13 residues pruned to eliminate duplicates Z: 17 14.572 1.992 0.478 0.622 0.812 0.500 CB 1.358 17 residues pruned to eliminate duplicates Z: 10 9.630 1.938 0.617 0.477 0.778 0.333 CB 1.348 10 residues pruned to eliminate duplicates Z: 14 9.763 1.841 0.546 0.507 0.769 0.462 CB 1.228 12 residues pruned to eliminate duplicates Z: 7 6.730 1.727 -0.007 0.851 1.000 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 9 16.125 1.899 0.570 0.775 1.000 0.625 CB 1.500 9 residues pruned to eliminate duplicates Z: 9 13.259 1.912 0.482 0.799 0.875 0.625 N 1.455 9 residues pruned to eliminate duplicates Z: 10 12.224 1.846 0.350 0.816 0.889 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 12 11.441 1.706 0.369 0.783 0.909 0.545 CB 1.266 12 residues pruned to eliminate duplicates Z: 6 2.657 1.684 0.248 0.494 0.800 0.400 CB 0.711 6 residues pruned to eliminate duplicates Z: 9 6.858 1.497 0.917 0.664 0.750 0.375 CB 0.968 6 residues pruned to eliminate duplicates Z: 11 16.372 1.796 0.535 0.882 1.000 0.600 N 1.359 13 residues pruned to eliminate duplicates Z: 10 15.731 1.834 0.799 0.847 1.000 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 18 11.142 1.841 0.372 0.538 0.882 0.706 CB 1.169 17 residues pruned to eliminate duplicates Z: 16 13.728 1.964 0.223 0.673 0.933 0.533 CB 1.348 17 residues pruned to eliminate duplicates Z: 12 14.671 2.036 0.337 0.706 1.000 0.727 CB 1.348 19 residues pruned to eliminate duplicates Z: 13 11.317 1.753 0.501 0.849 0.917 0.833 CB 1.004 13 residues pruned to eliminate duplicates Z: 18 11.246 1.790 0.458 0.620 0.824 0.706 CB 1.133 18 residues pruned to eliminate duplicates Z: 14 13.806 1.952 0.535 0.576 1.000 0.692 CB 1.188 14 residues pruned to eliminate duplicates Z: 15 18.184 2.062 0.482 0.580 1.000 0.643 CB 1.472 16 residues pruned to eliminate duplicates Z: 12 15.853 1.842 0.734 0.748 0.818 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 10 15.559 1.935 0.872 0.687 0.889 0.444 CB 1.357 10 residues pruned to eliminate duplicates Z: 16 18.509 2.041 0.592 0.610 0.933 0.667 CB 1.419 15 residues pruned to eliminate duplicates Z: 10 16.507 1.893 1.047 0.733 1.000 0.444 CB 1.152 9 residues pruned to eliminate duplicates Z: 11 11.353 2.007 0.479 0.664 0.800 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 15 14.732 2.055 0.487 0.697 0.929 0.429 CB 1.159 15 residues pruned to eliminate duplicates Z: 9 7.919 1.968 0.250 0.579 0.875 0.375 CB 1.206 10 residues pruned to eliminate duplicates Z: 6 7.836 1.765 0.492 0.417 1.000 0.400 N 1.452 Z: 9 5.963 1.729 0.018 0.769 0.875 0.750 CB 1.079 6 residues pruned to eliminate duplicates Z: 8 5.628 1.629 0.259 0.804 0.857 0.857 CB 0.928 8 residues pruned to eliminate duplicates Z: 12 9.471 1.656 0.434 0.818 1.000 0.727 CB 0.913 12 residues pruned to eliminate duplicates Z: 10 11.407 1.667 0.722 0.876 1.000 0.889 CB 0.963 10 residues pruned to eliminate duplicates Z: 10 8.795 1.714 0.417 0.666 1.000 0.778 CB 1.035 11 residues pruned to eliminate duplicates Z: 12 10.991 1.655 0.657 0.814 1.000 0.727 CB 0.920 12 residues pruned to eliminate duplicates Z: 12 10.846 1.679 0.711 0.812 0.818 0.727 CB 1.061 11 residues pruned to eliminate duplicates Z: 8 10.361 1.575 0.871 0.865 1.000 1.000 CB 0.974 8 residues pruned to eliminate duplicates Z: 11 8.910 1.664 0.302 0.821 0.900 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 6 8.134 1.842 0.470 0.781 1.000 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 4.255 1.413 0.401 0.558 0.833 0.500 N 0.996 7 residues pruned to eliminate duplicates Z: 19 12.010 2.052 0.483 0.441 0.889 0.611 CB 1.112 19 residues pruned to eliminate duplicates Z: 23 17.063 2.045 0.567 0.512 0.909 0.682 CB 1.233 23 residues pruned to eliminate duplicates Z: 6 7.897 1.799 0.548 0.482 1.000 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 22 16.178 2.077 0.459 0.497 0.810 0.667 CB 1.444 22 residues pruned to eliminate duplicates Z: 23 14.080 2.053 0.483 0.472 0.773 0.636 CB 1.313 23 residues pruned to eliminate duplicates Z: 14 10.390 2.024 0.241 0.559 0.769 0.615 CB 1.409 14 residues pruned to eliminate duplicates Z: 26 15.467 1.952 0.419 0.459 0.840 0.560 CB 1.387 26 residues pruned to eliminate duplicates Z: 23 15.508 2.062 0.422 0.514 0.864 0.591 CB 1.288 23 residues pruned to eliminate duplicates Z: 25 15.907 1.995 0.469 0.476 0.917 0.542 CB 1.238 25 residues pruned to eliminate duplicates Z: 23 16.465 2.069 0.530 0.479 0.864 0.636 CB 1.311 23 residues pruned to eliminate duplicates Z: 16 16.450 2.141 0.571 0.512 0.867 0.667 CB 1.439 17 residues pruned to eliminate duplicates Z: 7 4.676 1.512 1.287 0.361 0.667 0.167 O 0.961 7 residues pruned to eliminate duplicates Z: 14 13.648 1.960 0.672 0.552 0.846 0.615 CB 1.297 14 residues pruned to eliminate duplicates Z: 25 19.646 2.029 0.651 0.517 0.875 0.667 CB 1.346 25 residues pruned to eliminate duplicates Z: 8 9.111 2.003 0.412 0.650 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 8 6.690 1.942 0.315 0.420 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 8 9.520 1.995 0.420 0.676 0.857 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 7 16.493 2.077 0.550 0.836 1.000 0.833 CB 1.566 7 residues pruned to eliminate duplicates Z: 7 14.314 2.074 0.411 0.783 1.000 0.833 CB 1.556 7 residues pruned to eliminate duplicates Z: 36 20.757 1.971 0.598 0.541 0.857 0.629 CB 1.249 37 residues pruned to eliminate duplicates Z: 12 13.033 1.919 0.433 0.819 1.000 0.818 CB 1.083 12 residues pruned to eliminate duplicates Z: 9 12.598 2.058 0.428 0.881 1.000 0.875 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 10.203 2.088 0.873 0.858 0.714 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 8 3.535 1.837 -0.315 0.648 0.857 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 14.261 2.038 0.197 0.836 1.000 0.625 CB 1.547 9 residues pruned to eliminate duplicates Z: 9 10.420 2.073 0.174 0.769 0.875 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 11.049 2.049 0.099 0.786 1.000 1.000 CB 1.348 9 residues pruned to eliminate duplicates Z: 15 10.325 1.976 0.377 0.598 0.786 0.643 CB 1.175 12 residues pruned to eliminate duplicates Z: 11 13.549 1.941 0.381 0.795 0.900 0.800 N 1.372 11 residues pruned to eliminate duplicates Z: 11 15.953 1.976 0.386 0.845 1.000 0.900 CB 1.369 14 residues pruned to eliminate duplicates Z: 13 9.669 1.878 0.234 0.741 0.833 0.750 CB 1.165 13 residues pruned to eliminate duplicates Z: 14 11.850 1.956 0.304 0.663 0.923 0.692 CB 1.201 12 residues pruned to eliminate duplicates Z: 13 9.248 1.879 0.173 0.690 0.833 0.750 CB 1.221 13 residues pruned to eliminate duplicates Z: 16 9.357 1.950 -0.012 0.608 0.933 0.600 CB 1.211 14 residues pruned to eliminate duplicates Z: 6 4.574 1.673 0.625 0.411 1.000 0.200 CB 0.825 Z: 6 2.574 1.798 0.236 0.243 0.800 0.200 CB 0.872 5 residues pruned to eliminate duplicates Z: 7 6.293 1.416 0.796 0.514 1.000 0.500 N 0.996 Z: 10 9.938 1.571 1.074 0.519 0.889 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 13 11.102 1.729 0.783 0.545 0.833 0.583 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 6.524 1.572 0.592 0.309 0.909 0.545 N 1.069 12 residues pruned to eliminate duplicates Z: 15 10.712 1.713 0.707 0.509 0.929 0.429 CB 1.045 15 residues pruned to eliminate duplicates Z: 9 7.069 1.692 0.631 0.686 0.750 0.375 CB 1.018 9 residues pruned to eliminate duplicates Z: 14 10.566 1.694 0.887 0.513 0.846 0.385 CB 1.069 14 residues pruned to eliminate duplicates Z: 14 11.758 1.677 0.896 0.502 0.846 0.462 CB 1.210 14 residues pruned to eliminate duplicates Z: 14 6.901 1.616 0.761 0.446 0.692 0.308 CB 1.027 14 residues pruned to eliminate duplicates Z: 15 12.135 1.724 0.760 0.541 0.929 0.357 CB 1.105 15 residues pruned to eliminate duplicates Z: 14 4.243 1.556 0.405 0.242 0.769 0.308 CB 0.942 14 residues pruned to eliminate duplicates Z: 15 10.940 1.719 0.761 0.537 0.786 0.429 CB 1.185 15 residues pruned to eliminate duplicates Z: 7 3.765 1.539 0.680 0.291 0.833 0.167 CB 0.901 5 residues pruned to eliminate duplicates Z: 6 2.780 1.226 0.483 0.368 1.000 1.000 CB 0.788 6 residues pruned to eliminate duplicates Z: 7 9.511 1.929 0.520 0.678 1.000 1.000 CB 1.124 7 residues pruned to eliminate duplicates Z: 29 11.241 1.828 0.327 0.465 0.857 0.571 CB 1.059 32 residues pruned to eliminate duplicates Z: 6 5.721 1.714 0.125 0.435 1.000 0.800 CA 1.419 6 residues pruned to eliminate duplicates Z: 12 10.309 1.797 0.390 0.601 1.000 0.909 CB 1.130 12 residues pruned to eliminate duplicates Z: 16 10.578 1.727 0.444 0.400 0.933 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 22 9.821 1.732 0.243 0.526 0.810 0.524 CB 1.199 22 residues pruned to eliminate duplicates Z: 14 8.080 1.742 0.258 0.477 1.000 0.538 CB 1.046 14 residues pruned to eliminate duplicates Z: 12 9.643 1.771 0.338 0.533 1.000 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 24 10.131 1.745 0.232 0.408 0.870 0.522 CB 1.244 24 residues pruned to eliminate duplicates Z: 22 12.044 1.806 0.306 0.418 0.905 0.524 CB 1.341 22 residues pruned to eliminate duplicates Z: 7 5.281 1.832 -0.151 0.574 0.833 0.333 O 1.548 Z: 6 3.488 1.512 0.676 0.299 0.800 0.400 N 0.963 6 residues pruned to eliminate duplicates Z: 24 12.402 1.956 0.302 0.464 0.870 0.391 CB 1.212 31 residues pruned to eliminate duplicates Z: 23 8.759 2.003 0.002 0.381 0.773 0.409 CB 1.367 23 residues pruned to eliminate duplicates Z: 25 11.604 1.986 0.135 0.440 0.792 0.458 CB 1.413 25 residues pruned to eliminate duplicates Z: 8 3.043 1.883 0.025 0.276 0.714 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 13 6.165 1.836 0.249 0.501 0.833 0.667 CB 0.930 13 residues pruned to eliminate duplicates Z: 21 20.559 1.873 0.389 0.668 1.000 0.650 N 1.513 21 residues pruned to eliminate duplicates Z: 21 8.951 2.017 0.140 0.456 0.700 0.400 CB 1.302 21 residues pruned to eliminate duplicates Z: 19 17.970 2.015 0.213 0.732 1.000 0.722 CB 1.406 19 residues pruned to eliminate duplicates Z: 28 18.002 2.016 0.300 0.561 0.852 0.556 CB 1.462 28 residues pruned to eliminate duplicates Z: 24 15.176 2.001 0.291 0.646 0.913 0.522 CB 1.170 24 residues pruned to eliminate duplicates Z: 16 25.042 2.116 0.573 0.757 1.000 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 19 17.802 2.092 0.347 0.654 0.889 0.556 CB 1.451 19 residues pruned to eliminate duplicates Z: 17 23.507 2.123 0.483 0.754 1.000 0.750 CB 1.489 17 residues pruned to eliminate duplicates Z: 24 20.671 2.105 0.404 0.588 0.913 0.565 CB 1.468 24 residues pruned to eliminate duplicates Z: 17 23.440 2.089 0.435 0.753 1.000 0.875 CB 1.560 17 residues pruned to eliminate duplicates Z: 27 23.287 1.993 0.549 0.649 0.962 0.500 CB 1.339 28 residues pruned to eliminate duplicates Z: 16 23.353 1.930 0.696 0.830 1.000 0.733 CB 1.385 16 residues pruned to eliminate duplicates Z: 21 24.605 1.939 0.610 0.773 1.000 0.700 CB 1.385 21 residues pruned to eliminate duplicates Z: 7 7.281 1.395 1.157 0.734 0.833 0.833 C 0.961 7 residues pruned to eliminate duplicates Z: 17 17.628 1.870 0.681 0.692 0.875 0.562 CB 1.345 17 residues pruned to eliminate duplicates Z: 30 22.699 1.950 0.477 0.626 0.931 0.655 CB 1.396 30 residues pruned to eliminate duplicates Z: 10 3.437 1.495 0.312 0.428 0.778 0.556 CB 0.809 279 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 9 D: 6 E: 11 F: 13 G: 10 H: 16 I: 10 J: 13 K: 22 L: 11 M: 16 N: 10 O: 12 P: 41 Q: 6 R: 15 S: 39 CC for partial structure against native data = 19.42 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.507, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.775 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.672, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.670, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2593 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.687 1.934 0.888 0.835 1.000 0.571 CB 1.243 B: 15 21.569 1.961 0.670 0.859 0.929 0.714 CB 1.395 C: 7 6.476 1.907 -0.081 0.648 1.000 0.833 CB 1.315 D: 10 8.439 1.765 0.206 0.463 1.000 0.556 CB 1.373 7 residues pruned to eliminate duplicates E: 10 7.706 1.903 0.902 0.902 1.000 0.778 CB 0.506 F: 11 13.535 2.061 0.458 0.539 1.000 0.500 CB 1.370 G: 11 15.527 1.954 0.887 0.914 1.000 0.900 CB 0.942 10 residues pruned to eliminate duplicates H: 14 20.405 1.964 0.635 0.854 1.000 0.846 CB 1.302 15 residues pruned to eliminate duplicates I: 11 17.486 1.978 0.667 0.810 1.000 0.700 CB 1.280 11 residues pruned to eliminate duplicates J: 8 6.554 1.752 0.713 0.320 0.857 0.571 CB 1.175 K: 11 18.774 1.921 0.669 0.819 1.000 0.900 CB 1.404 L: 21 5.779 1.606 0.208 0.284 0.700 0.350 N 1.213 M: 11 10.012 1.810 0.152 0.857 0.900 0.800 CB 1.244 N: 8 7.816 2.066 0.216 0.785 0.714 0.571 CB 1.281 8 residues pruned to eliminate duplicates O: 15 12.497 1.663 0.612 0.937 1.000 1.000 CB 0.867 P: 13 11.977 1.842 0.375 0.924 1.000 0.917 CB 0.959 13 residues pruned to eliminate duplicates Q: 12 5.962 1.654 0.348 0.744 0.727 0.545 CB 0.892 12 residues pruned to eliminate duplicates R: 41 18.018 2.002 0.391 0.501 0.850 0.525 CB 1.203 12 residues pruned to eliminate duplicates S: 14 9.584 1.750 0.360 0.588 1.000 0.769 CB 1.027 T: 12 9.452 1.736 0.241 0.735 0.909 0.727 CB 1.178 12 residues pruned to eliminate duplicates U: 9 6.275 1.725 0.546 0.452 0.875 0.500 CB 0.999 V: 11 10.280 1.892 0.137 0.895 1.000 0.700 CB 1.084 7 residues pruned to eliminate duplicates W: 15 21.579 1.939 0.751 0.816 1.000 0.714 CB 1.291 15 residues pruned to eliminate duplicates X: 14 17.845 1.955 0.499 0.868 1.000 0.846 CB 1.235 14 residues pruned to eliminate duplicates Y: 6 10.600 1.790 0.869 0.590 1.000 0.600 CB 1.300 Z: 12 14.188 1.740 0.571 0.805 1.000 0.636 CB 1.199 Z: 11 20.148 2.084 0.893 0.808 0.900 0.500 CB 1.372 11 residues pruned to eliminate duplicates Z: 10 8.448 1.582 0.766 0.788 0.889 0.667 CB 0.881 Z: 7 2.631 1.835 0.025 0.754 0.667 0.333 CB 0.684 Z: 13 7.242 1.743 0.250 0.371 0.917 0.583 N 1.202 20 residues pruned to eliminate duplicates Z: 15 20.008 2.034 0.501 0.774 0.857 0.500 N 1.604 15 residues pruned to eliminate duplicates Z: 13 21.876 2.058 0.548 0.874 1.000 0.750 CB 1.442 13 residues pruned to eliminate duplicates Z: 11 7.779 1.678 0.466 0.473 0.900 0.400 CB 1.143 10 residues pruned to eliminate duplicates Z: 19 12.874 2.098 0.401 0.464 0.833 0.722 CB 1.285 19 residues pruned to eliminate duplicates Z: 6 3.909 1.708 -0.071 0.767 1.000 1.000 CB 0.870 Z: 24 18.522 2.077 0.483 0.552 0.870 0.696 CB 1.371 24 residues pruned to eliminate duplicates Z: 12 12.579 1.778 0.886 0.907 1.000 0.909 CB 0.803 11 residues pruned to eliminate duplicates Z: 13 11.024 1.839 0.395 0.850 0.917 0.917 CB 1.003 13 residues pruned to eliminate duplicates Z: 7 6.373 1.805 0.944 0.378 0.667 0.500 N 1.266 Z: 14 19.378 2.023 0.363 0.879 0.923 0.846 CB 1.530 13 residues pruned to eliminate duplicates Z: 6 6.931 1.778 0.068 0.769 1.000 0.600 N 1.286 Z: 10 10.756 1.665 0.325 0.824 1.000 0.667 CB 1.228 Z: 11 5.322 1.657 0.150 0.652 0.700 0.500 N 1.096 Z: 6 4.434 1.691 0.321 0.739 1.000 0.800 CB 0.717 6 1.758 1.802 0.229 0.551 0.800 0.600 CB 0.422 ? Z: 7 6.227 1.517 0.836 0.786 0.833 0.667 CB 0.852 Z: 11 15.372 1.946 0.346 0.891 1.000 0.900 CB 1.334 11 residues pruned to eliminate duplicates Z: 11 11.891 1.971 0.036 0.838 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates Z: 9 9.671 1.786 0.537 0.845 0.875 0.625 CB 1.058 9 residues pruned to eliminate duplicates Z: 11 19.099 1.971 0.460 0.868 1.000 0.800 CB 1.534 Z: 11 17.359 1.959 0.486 0.879 1.000 0.800 CB 1.368 11 residues pruned to eliminate duplicates Z: 10 10.312 2.044 0.240 0.891 1.000 0.889 CB 0.974 10 residues pruned to eliminate duplicates Z: 10 10.482 1.709 0.478 0.887 1.000 0.778 CB 0.997 10 residues pruned to eliminate duplicates 8 1.995 1.738 0.780 0.390 0.714 0.429 CB 0.383 ? Z: 6 2.004 1.610 0.166 0.370 0.800 0.400 CA 0.686 Z: 6 10.306 2.119 0.133 0.876 1.000 1.000 CB 1.396 5 residues pruned to eliminate duplicates Z: 9 9.372 1.780 0.624 0.620 0.750 0.625 CB 1.364 8 residues pruned to eliminate duplicates Z: 13 8.353 1.580 0.262 0.757 0.917 0.583 CB 1.050 Z: 16 13.545 1.713 0.936 0.918 1.000 0.933 CB 0.744 16 residues pruned to eliminate duplicates Z: 10 10.314 1.729 0.589 0.524 0.778 0.556 CB 1.570 11 residues pruned to eliminate duplicates Z: 8 17.516 2.070 0.426 0.880 1.000 1.000 CB 1.626 8 residues pruned to eliminate duplicates Z: 8 6.826 1.623 0.302 0.862 1.000 1.000 CB 0.896 8 residues pruned to eliminate duplicates Z: 14 15.156 1.796 0.779 0.912 1.000 0.846 CB 0.932 15 residues pruned to eliminate duplicates Z: 10 16.586 1.997 0.859 0.748 0.889 0.667 CB 1.343 11 residues pruned to eliminate duplicates Z: 6 2.326 1.499 0.536 0.385 0.800 0.800 CB 0.639 Z: 14 18.688 2.108 0.352 0.817 0.846 0.692 CB 1.633 14 residues pruned to eliminate duplicates Z: 35 17.856 1.987 0.480 0.497 0.794 0.471 CB 1.315 34 residues pruned to eliminate duplicates Z: 23 10.411 1.739 0.402 0.482 0.909 0.545 CB 1.020 21 residues pruned to eliminate duplicates Z: 7 10.118 1.876 0.271 0.710 1.000 0.500 CB 1.432 7 residues pruned to eliminate duplicates 6 1.507 1.384 0.393 0.288 0.600 0.400 CB 0.739 ? Z: 6 2.709 1.807 -0.212 0.628 0.800 0.600 CB 0.943 Z: 21 14.556 2.044 0.427 0.476 0.850 0.700 CB 1.346 21 residues pruned to eliminate duplicates Z: 10 9.037 1.849 0.148 0.817 0.889 0.667 CB 1.212 10 residues pruned to eliminate duplicates Z: 16 18.018 1.847 0.412 0.829 1.000 0.733 CA 1.343 17 residues pruned to eliminate duplicates Z: 11 4.029 1.688 0.490 0.761 0.900 0.500 CB 0.447 Z: 23 19.559 2.109 0.469 0.578 0.909 0.636 CB 1.374 24 residues pruned to eliminate duplicates Z: 12 9.737 1.737 0.505 0.845 1.000 0.909 CB 0.835 11 residues pruned to eliminate duplicates Z: 9 12.619 1.678 1.174 0.700 0.750 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 6 17.451 1.957 0.948 0.854 1.000 1.000 CB 1.511 Z: 7 5.494 1.875 0.228 0.869 1.000 0.833 CB 0.712 Z: 10 9.710 1.815 0.383 0.557 1.000 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 6 4.074 1.517 1.023 0.360 0.800 0.600 N 0.863 Z: 14 21.354 2.087 0.419 0.807 0.923 0.769 CB 1.657 14 residues pruned to eliminate duplicates Z: 7 2.676 1.562 0.118 0.404 0.833 0.500 CB 0.831 7 residues pruned to eliminate duplicates Z: 12 24.155 2.129 0.636 0.924 1.000 1.000 CB 1.468 12 residues pruned to eliminate duplicates Z: 8 7.000 1.846 0.427 0.718 0.857 0.714 CB 0.962 6 residues pruned to eliminate duplicates Z: 8 7.368 1.582 0.317 0.859 1.000 0.571 CB 0.983 Z: 7 6.151 1.872 -0.028 0.673 1.000 1.000 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 7.294 1.970 0.501 0.818 1.000 0.714 CB 0.707 5 residues pruned to eliminate duplicates Z: 6 6.266 1.938 0.214 0.550 0.800 0.600 CB 1.418 6 residues pruned to eliminate duplicates Z: 10 9.268 1.621 0.247 0.793 1.000 0.667 CB 1.182 10 residues pruned to eliminate duplicates Z: 6 2.032 1.106 0.296 0.706 1.000 0.400 C 0.526 Z: 21 14.356 1.913 0.449 0.581 0.750 0.450 CB 1.428 21 residues pruned to eliminate duplicates Z: 7 6.354 1.634 0.674 0.573 0.833 0.500 N 1.060 Z: 12 24.892 2.134 0.566 0.851 1.000 0.909 CB 1.662 12 residues pruned to eliminate duplicates Z: 8 12.147 1.850 0.222 0.915 1.000 1.000 CB 1.436 9 residues pruned to eliminate duplicates Z: 38 15.622 1.981 0.222 0.507 0.838 0.541 CB 1.258 38 residues pruned to eliminate duplicates Z: 11 10.184 1.913 0.195 0.762 1.000 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 11 8.093 1.726 0.033 0.841 0.900 0.500 CB 1.189 11 residues pruned to eliminate duplicates Z: 11 16.337 1.839 0.402 0.867 1.000 0.800 CB 1.465 12 residues pruned to eliminate duplicates Z: 15 7.118 1.760 0.066 0.458 0.786 0.429 CB 1.347 10 residues pruned to eliminate duplicates Z: 10 10.828 1.717 0.566 0.761 0.889 0.667 CB 1.198 Z: 11 17.981 2.012 0.589 0.865 1.000 0.900 CB 1.302 11 residues pruned to eliminate duplicates Z: 6 2.641 1.789 0.047 0.849 1.000 1.000 CB 0.467 6 residues pruned to eliminate duplicates Z: 10 9.846 1.848 0.096 0.767 0.778 0.111 CB 1.645 10 residues pruned to eliminate duplicates Z: 6 6.180 1.592 0.369 0.592 1.000 1.000 N 1.162 6 residues pruned to eliminate duplicates Z: 6 2.224 1.592 0.315 0.396 0.800 0.400 CB 0.662 Z: 14 25.090 1.983 0.641 0.875 1.000 0.538 CB 1.556 14 residues pruned to eliminate duplicates Z: 11 7.564 1.871 0.175 0.498 0.900 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 13.902 2.065 0.276 0.727 0.889 0.556 CA 1.613 10 residues pruned to eliminate duplicates Z: 9 6.123 1.634 0.507 0.606 1.000 0.750 CB 0.795 9 residues pruned to eliminate duplicates Z: 8 14.003 1.899 0.377 0.871 1.000 0.857 CB 1.477 9 residues pruned to eliminate duplicates Z: 16 25.749 1.846 0.794 0.871 1.000 0.800 CB 1.465 14 residues pruned to eliminate duplicates Z: 10 7.039 1.577 0.119 0.733 0.889 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 9 8.066 1.736 0.476 0.794 0.750 0.750 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 3.675 1.297 0.291 0.414 1.000 0.600 CA 1.073 Z: 16 11.439 1.684 0.865 0.812 0.933 0.533 CB 0.768 16 residues pruned to eliminate duplicates Z: 9 3.853 1.559 0.094 0.451 0.750 0.500 CB 1.120 Z: 10 8.343 1.651 0.423 0.771 0.889 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 10 11.149 1.828 0.281 0.850 0.889 0.778 CB 1.322 10 residues pruned to eliminate duplicates Z: 6 9.114 1.837 0.376 0.717 1.000 0.600 CB 1.325 6 residues pruned to eliminate duplicates Z: 12 16.817 1.833 0.495 0.831 1.000 0.455 CB 1.390 12 residues pruned to eliminate duplicates Z: 6 2.092 1.631 -0.055 0.380 0.800 0.400 CB 0.862 6 1.518 1.556 0.320 0.293 0.600 0.400 CB 0.694 ? Z: 10 2.541 1.647 0.193 0.188 0.778 0.556 CB 0.805 Z: 17 7.025 1.894 0.049 0.469 0.750 0.500 CB 1.216 17 residues pruned to eliminate duplicates Z: 13 4.918 1.759 0.269 0.361 0.750 0.417 CB 0.985 13 residues pruned to eliminate duplicates Z: 7 4.319 1.524 0.246 0.450 0.833 0.833 CA 1.172 7 residues pruned to eliminate duplicates Z: 14 12.315 1.790 0.708 0.868 1.000 0.692 CB 0.817 14 residues pruned to eliminate duplicates Z: 15 23.976 1.917 0.606 0.872 1.000 0.786 CB 1.517 15 residues pruned to eliminate duplicates Z: 11 9.569 1.926 0.063 0.621 1.000 0.600 CB 1.319 11 residues pruned to eliminate duplicates Z: 8 11.094 1.879 0.639 0.732 0.857 0.429 CB 1.289 7 residues pruned to eliminate duplicates 7 1.861 1.676 -0.031 0.257 0.500 0.500 CB 1.236 ? Z: 8 5.853 1.615 0.449 0.670 1.000 0.714 CB 0.808 Z: 6 3.320 1.626 0.453 0.431 0.600 0.600 N 1.125 Z: 7 3.115 1.656 0.507 0.384 0.833 0.333 CB 0.692 6 residues pruned to eliminate duplicates Z: 8 3.841 1.468 0.484 0.493 0.714 0.429 CB 0.939 Z: 6 5.151 1.572 0.255 0.615 1.000 0.800 CB 1.048 Z: 8 12.508 1.902 0.726 0.745 1.000 0.857 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 5.167 1.409 0.603 0.728 1.000 0.857 CB 0.704 8 residues pruned to eliminate duplicates Z: 9 2.112 1.533 0.112 0.188 0.625 0.500 CB 1.019 Z: 11 11.049 1.579 0.641 0.834 1.000 0.700 CB 1.011 8 residues pruned to eliminate duplicates Z: 13 10.105 1.620 0.350 0.723 1.000 0.667 CB 1.090 13 residues pruned to eliminate duplicates Z: 13 6.027 1.865 0.249 0.304 0.833 0.417 CB 1.114 13 residues pruned to eliminate duplicates Z: 22 16.048 2.136 0.326 0.493 0.905 0.714 CB 1.376 22 residues pruned to eliminate duplicates Z: 22 10.307 1.792 0.469 0.426 0.810 0.333 CB 1.139 22 residues pruned to eliminate duplicates Z: 6 7.675 1.874 0.979 0.884 1.000 0.800 CB 0.669 Z: 7 2.876 1.855 0.163 0.397 0.833 0.667 CB 0.728 Z: 8 3.709 1.743 0.459 0.298 0.571 0.286 CB 1.209 Z: 13 18.336 1.843 0.630 0.796 1.000 0.750 CB 1.360 13 residues pruned to eliminate duplicates Z: 9 2.198 1.634 0.082 0.431 0.500 0.375 CB 0.945 9 residues pruned to eliminate duplicates Z: 7 4.038 1.762 0.385 0.702 0.833 0.667 CB 0.674 Z: 6 2.598 1.762 0.107 0.424 0.800 0.400 CB 0.806 Z: 13 11.899 1.838 0.645 0.435 0.917 0.417 CB 1.325 13 residues pruned to eliminate duplicates Z: 21 17.756 2.127 0.514 0.488 0.850 0.650 CB 1.468 21 residues pruned to eliminate duplicates Z: 8 4.015 1.807 0.086 0.452 0.857 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 8 3.259 1.682 0.174 0.353 0.571 0.571 N 1.280 8 residues pruned to eliminate duplicates Z: 8 3.023 1.560 0.658 0.804 0.857 0.857 CB 0.395 4 residues pruned to eliminate duplicates Z: 8 4.183 1.565 0.815 0.460 0.857 0.571 CB 0.676 Z: 8 15.858 1.871 0.551 0.887 1.000 0.857 CA 1.489 8 residues pruned to eliminate duplicates Z: 6 7.474 1.466 0.759 0.752 1.000 0.600 CA 1.035 Z: 7 3.586 1.660 0.007 0.511 0.833 0.500 CB 1.040 6 residues pruned to eliminate duplicates Z: 11 8.176 1.703 0.788 0.492 0.800 0.500 CB 1.069 Z: 15 11.357 1.722 0.590 0.855 0.929 0.643 CB 0.881 15 residues pruned to eliminate duplicates Z: 7 3.409 1.583 0.202 0.360 0.833 0.500 CB 1.021 Z: 13 6.888 1.663 0.194 0.550 0.917 0.583 CB 1.040 13 residues pruned to eliminate duplicates Z: 7 3.899 1.302 0.604 0.302 0.833 0.500 N 1.141 Z: 9 6.050 1.488 0.401 0.829 0.875 0.625 CB 0.882 11 residues pruned to eliminate duplicates Z: 14 5.844 1.395 0.904 0.547 0.846 0.462 CB 0.689 12 residues pruned to eliminate duplicates Z: 16 10.861 1.702 0.641 0.439 0.800 0.533 N 1.338 21 residues pruned to eliminate duplicates Z: 8 2.801 1.453 0.174 0.301 0.714 0.286 CB 1.085 Z: 10 11.409 1.643 0.382 0.851 1.000 0.778 CB 1.239 11 residues pruned to eliminate duplicates Z: 13 9.276 1.609 0.455 0.570 0.917 0.583 CB 1.165 13 residues pruned to eliminate duplicates 6 1.339 1.512 0.181 0.165 0.800 0.200 CB 0.630 ? Z: 6 5.045 1.778 0.290 0.476 0.800 0.400 N 1.259 Z: 6 2.806 1.695 0.051 0.654 0.800 0.600 CB 0.763 Z: 15 9.221 1.710 0.188 0.525 0.857 0.643 CB 1.380 15 residues pruned to eliminate duplicates Z: 11 6.331 1.675 0.287 0.780 1.000 0.800 CB 0.726 11 residues pruned to eliminate duplicates Z: 8 3.493 1.660 -0.099 0.244 1.000 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 4.574 1.340 0.242 0.669 1.000 0.600 O 1.052 Z: 7 2.781 1.629 0.089 0.304 0.667 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 6 2.177 1.546 -0.064 0.662 1.000 1.000 CB 0.579 Z: 10 13.097 1.877 0.185 0.821 1.000 0.667 N 1.485 10 residues pruned to eliminate duplicates Z: 7 3.062 1.828 0.312 0.485 0.833 0.500 CB 0.635 Z: 6 4.358 1.890 0.255 0.705 1.000 1.000 CB 0.681 6 residues pruned to eliminate duplicates Z: 12 4.295 1.730 0.388 0.271 0.636 0.182 N 1.100 Z: 7 4.921 1.280 0.640 0.644 1.000 0.500 N 0.836 7 residues pruned to eliminate duplicates Z: 6 3.331 1.427 0.204 0.358 1.000 0.400 O 1.010 Z: 7 5.024 1.527 0.707 0.363 0.833 0.333 CB 1.095 Z: 16 3.802 1.416 0.377 0.301 0.667 0.333 CB 0.942 9 residues pruned to eliminate duplicates Z: 7 3.978 1.268 0.422 0.566 1.000 0.667 CB 0.845 Z: 7 6.468 1.991 0.218 0.592 0.833 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 2.213 1.176 0.475 0.484 0.800 0.600 N 0.725 Z: 11 9.249 1.652 0.388 0.781 1.000 0.700 CB 0.996 21 residues pruned to eliminate duplicates Z: 15 21.715 2.018 0.513 0.856 0.857 0.857 N 1.636 15 residues pruned to eliminate duplicates Z: 6 5.973 1.677 0.070 0.828 1.000 1.000 CB 1.121 7 residues pruned to eliminate duplicates Z: 8 5.686 1.632 0.429 0.531 0.857 0.429 CB 1.043 Z: 9 3.179 1.571 0.034 0.370 0.625 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 11 6.778 1.582 0.273 0.376 1.000 0.600 CB 1.215 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 10.626 1.788 0.228 0.756 1.000 0.750 CB 1.362 8 residues pruned to eliminate duplicates Z: 9 12.379 1.814 0.248 0.875 1.000 0.750 CB 1.407 10 residues pruned to eliminate duplicates Z: 12 11.354 1.670 0.282 0.834 1.000 0.727 CB 1.199 9 residues pruned to eliminate duplicates Z: 6 14.571 2.057 0.667 0.873 1.000 1.000 CB 1.383 7 residues pruned to eliminate duplicates Z: 6 13.850 2.057 0.568 0.856 1.000 1.000 CB 1.417 5 residues pruned to eliminate duplicates Z: 8 6.773 1.858 0.277 0.721 0.857 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 9 6.013 1.881 0.260 0.533 0.750 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 8.779 2.003 0.464 0.719 0.833 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 3.521 1.891 0.092 0.263 0.667 0.500 CB 1.369 Z: 6 5.167 1.476 0.587 0.378 1.000 0.800 CA 1.124 Z: 6 7.965 1.752 0.370 0.421 1.000 0.200 O 1.611 5 residues pruned to eliminate duplicates Z: 11 14.044 1.952 0.580 0.793 1.000 0.700 CB 1.114 11 residues pruned to eliminate duplicates Z: 8 9.171 1.847 0.322 0.691 1.000 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 14 12.816 1.796 0.688 0.732 0.923 0.692 CB 1.031 22 residues pruned to eliminate duplicates Z: 11 19.778 2.048 0.775 0.846 1.000 0.700 CB 1.278 11 residues pruned to eliminate duplicates Z: 11 17.545 2.005 0.614 0.828 1.000 0.800 CB 1.291 11 residues pruned to eliminate duplicates Z: 14 11.417 1.832 0.551 0.711 1.000 0.769 CB 0.920 14 residues pruned to eliminate duplicates Z: 12 17.027 1.928 0.711 0.760 1.000 0.727 CB 1.235 11 residues pruned to eliminate duplicates Z: 6 12.078 1.957 1.191 0.814 0.800 0.600 CB 1.198 7 residues pruned to eliminate duplicates Z: 13 13.017 1.830 0.638 0.869 1.000 0.750 CB 0.916 13 residues pruned to eliminate duplicates Z: 8 4.300 1.545 -0.035 0.632 1.000 0.429 CB 0.963 5 residues pruned to eliminate duplicates Z: 6 4.048 1.711 0.062 0.735 0.800 0.800 N 1.008 6 residues pruned to eliminate duplicates Z: 8 4.047 1.544 -0.003 0.513 1.000 0.429 CB 0.980 8 residues pruned to eliminate duplicates Z: 13 5.749 1.633 0.019 0.633 0.833 0.750 CB 1.057 13 residues pruned to eliminate duplicates Z: 8 4.890 1.595 0.068 0.656 1.000 0.714 CB 0.939 8 residues pruned to eliminate duplicates Z: 10 9.208 1.709 0.456 0.729 0.889 0.778 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 7.812 1.701 0.569 0.598 0.800 0.500 CB 1.054 11 residues pruned to eliminate duplicates Z: 12 8.664 1.646 0.508 0.630 0.818 0.455 CB 1.139 12 residues pruned to eliminate duplicates Z: 14 8.029 1.530 0.432 0.676 0.846 0.615 N 1.021 14 residues pruned to eliminate duplicates Z: 7 6.180 1.537 0.610 0.546 0.833 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 9 10.269 1.777 0.431 0.812 1.000 1.000 CB 1.088 9 residues pruned to eliminate duplicates Z: 8 7.729 1.772 0.136 0.644 1.000 0.571 CA 1.269 8 residues pruned to eliminate duplicates Z: 7 11.476 1.980 0.133 0.708 1.000 0.833 CA 1.728 7 residues pruned to eliminate duplicates Z: 11 9.093 1.755 0.234 0.584 0.800 0.500 CB 1.531 11 residues pruned to eliminate duplicates Z: 8 7.338 1.792 0.282 0.501 0.857 0.429 CA 1.407 8 residues pruned to eliminate duplicates Z: 8 8.184 1.738 0.617 0.638 0.857 0.857 N 1.129 8 residues pruned to eliminate duplicates Z: 9 17.949 1.833 0.686 0.873 1.000 1.000 CA 1.495 9 residues pruned to eliminate duplicates Z: 8 12.717 1.884 0.634 0.773 0.857 0.429 N 1.431 9 residues pruned to eliminate duplicates Z: 12 9.712 1.662 0.658 0.714 0.909 0.636 CB 0.962 12 residues pruned to eliminate duplicates Z: 12 11.951 1.804 0.779 0.764 0.909 0.636 CB 0.978 12 residues pruned to eliminate duplicates Z: 12 13.882 1.793 0.925 0.747 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 9 6.682 1.857 0.532 0.511 0.875 0.625 CB 0.939 9 residues pruned to eliminate duplicates Z: 12 7.075 1.924 0.367 0.477 0.818 0.545 CB 1.014 12 residues pruned to eliminate duplicates Z: 9 12.356 1.880 0.712 0.675 0.875 0.500 CB 1.321 9 residues pruned to eliminate duplicates Z: 12 13.416 1.949 0.704 0.688 0.909 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 12 12.689 1.870 0.557 0.647 0.909 0.727 CB 1.259 12 residues pruned to eliminate duplicates Z: 10 11.689 1.812 0.481 0.709 0.889 0.667 CB 1.351 10 residues pruned to eliminate duplicates Z: 15 15.412 1.844 0.576 0.715 1.000 0.643 CB 1.166 15 residues pruned to eliminate duplicates Z: 9 8.959 1.859 0.428 0.662 1.000 0.875 CB 1.027 9 residues pruned to eliminate duplicates Z: 7 5.807 1.912 0.690 0.231 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 9 7.535 1.819 0.720 0.356 0.750 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 10.505 1.739 0.344 0.734 0.889 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 11 9.509 1.641 0.529 0.597 0.900 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 13.531 1.768 0.455 0.686 1.000 0.700 CB 1.403 10 residues pruned to eliminate duplicates Z: 8 12.116 1.868 0.510 0.805 0.857 0.571 N 1.451 8 residues pruned to eliminate duplicates Z: 9 7.643 1.757 0.488 0.598 0.750 0.500 CB 1.256 9 residues pruned to eliminate duplicates Z: 11 8.237 1.627 0.620 0.579 0.700 0.500 N 1.309 11 residues pruned to eliminate duplicates Z: 10 10.989 1.718 0.415 0.736 0.889 0.667 CA 1.371 10 residues pruned to eliminate duplicates Z: 10 10.402 1.741 0.290 0.736 0.889 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 11 8.055 1.604 0.533 0.757 0.800 0.500 CB 1.030 10 residues pruned to eliminate duplicates Z: 12 11.321 1.578 0.766 0.745 0.909 0.636 CB 1.083 14 residues pruned to eliminate duplicates Z: 14 11.368 1.480 0.567 0.819 1.000 0.692 CB 1.031 10 residues pruned to eliminate duplicates Z: 15 10.131 1.599 0.384 0.721 0.929 0.500 CB 1.079 15 residues pruned to eliminate duplicates Z: 8 11.139 1.808 0.710 0.606 0.857 0.714 CB 1.437 8 residues pruned to eliminate duplicates Z: 12 7.009 1.669 0.614 0.575 0.818 0.636 CB 0.892 12 residues pruned to eliminate duplicates Z: 12 11.574 1.686 0.746 0.688 0.818 0.455 CB 1.219 12 residues pruned to eliminate duplicates Z: 15 9.012 1.645 0.535 0.527 0.857 0.643 CB 1.084 15 residues pruned to eliminate duplicates Z: 14 6.497 1.592 0.270 0.597 0.846 0.538 CB 0.960 14 residues pruned to eliminate duplicates Z: 7 4.272 1.430 0.364 0.407 1.000 0.333 CB 0.985 7 residues pruned to eliminate duplicates Z: 12 12.974 2.087 0.369 0.575 0.818 0.455 CB 1.556 12 residues pruned to eliminate duplicates Z: 13 14.244 2.057 0.485 0.517 0.833 0.417 CB 1.589 21 residues pruned to eliminate duplicates Z: 13 20.953 2.164 0.333 0.876 1.000 0.833 CB 1.523 13 residues pruned to eliminate duplicates Z: 14 10.103 1.926 0.258 0.492 0.846 0.385 N 1.378 14 residues pruned to eliminate duplicates Z: 11 16.611 2.196 0.403 0.642 0.900 0.700 N 1.660 11 residues pruned to eliminate duplicates Z: 11 15.188 2.215 0.291 0.626 0.900 0.500 N 1.657 11 residues pruned to eliminate duplicates Z: 16 17.896 2.113 0.554 0.670 0.800 0.533 CB 1.503 16 residues pruned to eliminate duplicates Z: 14 21.954 2.182 0.616 0.793 0.923 0.846 CB 1.447 14 residues pruned to eliminate duplicates Z: 14 22.721 2.177 0.665 0.807 0.923 0.846 CB 1.441 14 residues pruned to eliminate duplicates Z: 14 19.452 2.186 0.587 0.777 0.846 0.769 CB 1.439 14 residues pruned to eliminate duplicates Z: 14 16.315 2.176 0.519 0.757 0.769 0.462 CB 1.416 14 residues pruned to eliminate duplicates Z: 18 12.934 1.958 0.487 0.482 0.765 0.588 N 1.435 18 residues pruned to eliminate duplicates Z: 14 17.704 2.176 0.494 0.629 0.846 0.462 N 1.580 14 residues pruned to eliminate duplicates Z: 15 11.297 2.070 0.349 0.552 0.714 0.286 N 1.440 15 residues pruned to eliminate duplicates Z: 10 7.510 1.849 0.508 0.406 0.778 0.444 CB 1.274 Z: 10 11.263 1.840 0.204 0.826 0.889 0.778 N 1.437 11 residues pruned to eliminate duplicates Z: 9 16.767 1.930 0.613 0.799 1.000 0.500 N 1.466 10 residues pruned to eliminate duplicates Z: 10 13.609 1.837 0.450 0.800 0.889 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 10 10.069 1.811 0.593 0.734 0.667 0.556 CB 1.414 10 residues pruned to eliminate duplicates Z: 10 17.280 1.906 0.526 0.778 1.000 0.444 CB 1.550 9 residues pruned to eliminate duplicates Z: 10 13.948 1.871 0.478 0.785 1.000 0.556 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 9.098 1.753 0.530 0.712 0.700 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 10 6.017 1.376 1.028 0.531 0.778 0.333 N 0.896 5 residues pruned to eliminate duplicates Z: 11 18.232 1.771 0.926 0.870 0.900 0.700 N 1.371 15 residues pruned to eliminate duplicates Z: 12 14.991 2.075 0.469 0.695 0.909 0.727 CB 1.365 11 residues pruned to eliminate duplicates Z: 14 14.396 1.837 0.329 0.735 1.000 0.692 CB 1.325 14 residues pruned to eliminate duplicates Z: 16 19.944 2.056 0.487 0.640 1.000 0.733 CB 1.478 15 residues pruned to eliminate duplicates Z: 11 10.975 1.865 0.403 0.797 0.900 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 17 15.652 1.994 0.433 0.644 0.875 0.688 CB 1.368 17 residues pruned to eliminate duplicates Z: 17 17.084 1.983 0.406 0.626 0.938 0.562 CB 1.451 17 residues pruned to eliminate duplicates Z: 18 15.233 1.847 0.544 0.595 0.941 0.647 CB 1.256 18 residues pruned to eliminate duplicates Z: 17 16.971 1.915 0.607 0.634 1.000 0.750 CB 1.216 17 residues pruned to eliminate duplicates Z: 15 10.667 1.943 0.600 0.608 0.714 0.571 CB 1.159 15 residues pruned to eliminate duplicates Z: 10 14.147 2.052 0.750 0.699 0.778 0.556 CB 1.409 10 residues pruned to eliminate duplicates Z: 6 7.836 1.914 0.109 0.609 1.000 0.600 N 1.489 6 residues pruned to eliminate duplicates Z: 15 19.178 1.900 0.559 0.819 1.000 0.786 CB 1.311 15 residues pruned to eliminate duplicates Z: 15 14.677 1.864 0.698 0.514 0.929 0.571 CB 1.317 15 residues pruned to eliminate duplicates Z: 10 10.357 1.828 0.622 0.517 0.889 0.556 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 6.003 2.083 0.039 0.446 1.000 0.400 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 4.399 1.996 -0.144 0.446 1.000 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 9 8.314 1.768 0.210 0.614 1.000 0.500 CB 1.233 9 residues pruned to eliminate duplicates Z: 11 12.951 1.781 0.746 0.580 0.900 0.600 CB 1.356 11 residues pruned to eliminate duplicates Z: 19 9.121 1.721 0.407 0.387 0.722 0.444 N 1.386 19 residues pruned to eliminate duplicates Z: 11 13.258 1.810 0.690 0.549 0.900 0.600 CB 1.451 11 residues pruned to eliminate duplicates Z: 12 8.109 1.628 0.463 0.476 0.909 0.636 CB 1.157 12 residues pruned to eliminate duplicates Z: 10 5.917 1.583 0.387 0.435 0.778 0.333 CB 1.236 10 residues pruned to eliminate duplicates Z: 15 8.717 1.686 0.525 0.624 0.786 0.500 CB 1.026 14 residues pruned to eliminate duplicates Z: 6 5.712 1.633 0.470 0.782 0.800 0.400 N 1.038 6 residues pruned to eliminate duplicates Z: 15 11.182 1.742 0.615 0.680 0.857 0.571 CB 1.050 15 residues pruned to eliminate duplicates Z: 22 11.564 1.696 0.544 0.542 0.905 0.476 CB 1.022 21 residues pruned to eliminate duplicates Z: 6 9.797 1.643 1.061 0.779 1.000 1.000 N 1.011 6 residues pruned to eliminate duplicates Z: 8 7.859 1.657 0.455 0.813 0.857 0.571 CB 1.095 8 residues pruned to eliminate duplicates Z: 11 13.129 1.670 0.410 0.873 1.000 0.900 CB 1.284 11 residues pruned to eliminate duplicates Z: 7 5.712 1.785 0.400 0.703 0.833 0.500 CB 0.930 7 residues pruned to eliminate duplicates Z: 37 24.293 2.010 0.608 0.583 0.861 0.583 CB 1.343 36 residues pruned to eliminate duplicates Z: 7 3.903 1.619 0.549 0.234 0.833 0.333 N 1.038 7 residues pruned to eliminate duplicates Z: 23 23.704 2.143 0.580 0.577 0.955 0.636 CB 1.452 23 residues pruned to eliminate duplicates Z: 37 18.076 1.944 0.348 0.490 0.861 0.583 CB 1.350 37 residues pruned to eliminate duplicates Z: 22 21.386 2.127 0.580 0.565 0.905 0.762 CB 1.441 22 residues pruned to eliminate duplicates Z: 22 20.242 2.115 0.475 0.576 0.952 0.714 CB 1.381 22 residues pruned to eliminate duplicates Z: 24 17.036 2.048 0.458 0.485 0.870 0.609 CB 1.388 24 residues pruned to eliminate duplicates Z: 24 19.095 2.050 0.544 0.513 0.913 0.652 CB 1.360 24 residues pruned to eliminate duplicates Z: 16 9.862 2.038 0.399 0.447 0.800 0.600 CB 1.179 16 residues pruned to eliminate duplicates Z: 21 19.885 2.184 0.481 0.548 0.850 0.750 CB 1.543 21 residues pruned to eliminate duplicates Z: 22 17.583 2.075 0.480 0.479 0.952 0.571 CB 1.340 22 residues pruned to eliminate duplicates Z: 20 14.358 2.111 0.474 0.467 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 23 17.824 2.001 0.514 0.569 0.909 0.682 CB 1.290 23 residues pruned to eliminate duplicates Z: 20 21.649 2.153 0.519 0.587 0.895 0.737 CB 1.562 20 residues pruned to eliminate duplicates Z: 22 17.743 2.124 0.464 0.547 0.857 0.619 CB 1.389 22 residues pruned to eliminate duplicates Z: 33 20.022 2.081 0.444 0.512 0.875 0.594 CB 1.330 33 residues pruned to eliminate duplicates Z: 10 11.420 1.918 0.377 0.696 0.889 0.889 CA 1.356 10 residues pruned to eliminate duplicates Z: 30 18.206 2.024 0.462 0.463 0.828 0.586 CB 1.434 30 residues pruned to eliminate duplicates Z: 8 12.547 1.979 0.672 0.675 1.000 1.000 CA 1.220 8 residues pruned to eliminate duplicates Z: 25 16.382 1.987 0.486 0.475 0.917 0.667 CB 1.266 25 residues pruned to eliminate duplicates Z: 29 14.700 1.956 0.455 0.417 0.857 0.464 CB 1.242 29 residues pruned to eliminate duplicates Z: 35 21.808 2.028 0.565 0.553 0.853 0.588 CB 1.312 35 residues pruned to eliminate duplicates Z: 25 17.292 2.098 0.419 0.529 0.833 0.583 CB 1.383 25 residues pruned to eliminate duplicates Z: 12 9.736 1.891 0.602 0.542 0.818 0.364 CB 1.137 12 residues pruned to eliminate duplicates Z: 15 10.052 1.948 0.456 0.573 0.786 0.500 CB 1.124 15 residues pruned to eliminate duplicates Z: 15 11.104 1.972 0.500 0.599 0.929 0.500 CB 0.983 15 residues pruned to eliminate duplicates Z: 16 10.742 1.983 0.274 0.571 0.867 0.600 CB 1.182 16 residues pruned to eliminate duplicates Z: 10 8.052 1.990 0.553 0.621 0.889 0.667 CB 0.871 10 residues pruned to eliminate duplicates Z: 9 13.228 2.081 0.378 0.742 1.000 0.875 CB 1.314 9 residues pruned to eliminate duplicates Z: 14 13.328 1.894 0.634 0.639 0.846 0.462 CB 1.240 14 residues pruned to eliminate duplicates Z: 12 5.825 1.893 0.226 0.572 0.636 0.364 N 1.109 12 residues pruned to eliminate duplicates Z: 9 7.658 1.833 0.033 0.793 1.000 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 14 8.762 1.816 0.425 0.651 0.846 0.692 CB 0.965 14 residues pruned to eliminate duplicates Z: 14 10.186 1.880 0.382 0.577 0.846 0.692 CB 1.193 14 residues pruned to eliminate duplicates Z: 15 8.751 1.861 0.121 0.560 0.857 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 13 8.459 1.852 0.261 0.600 0.833 0.667 N 1.140 13 residues pruned to eliminate duplicates Z: 11 8.867 1.894 0.398 0.442 0.900 0.300 CB 1.249 21 residues pruned to eliminate duplicates Z: 11 12.432 1.795 0.662 0.791 0.900 0.800 CB 1.134 11 residues pruned to eliminate duplicates Z: 10 12.634 1.783 0.773 0.736 1.000 0.556 CB 1.077 10 residues pruned to eliminate duplicates Z: 12 8.644 1.769 0.723 0.503 0.818 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 11 9.304 1.700 0.505 0.760 0.900 0.700 CB 1.015 11 residues pruned to eliminate duplicates Z: 14 14.610 1.817 1.033 0.733 0.923 0.615 CB 0.964 14 residues pruned to eliminate duplicates Z: 15 13.124 1.765 0.922 0.884 0.929 0.714 CB 0.804 15 residues pruned to eliminate duplicates Z: 14 17.401 1.834 1.155 0.761 1.000 0.692 CB 0.968 12 residues pruned to eliminate duplicates Z: 12 20.178 1.939 1.041 0.917 1.000 0.727 CB 1.085 14 residues pruned to eliminate duplicates Z: 11 17.395 1.919 1.049 0.906 1.000 0.700 CB 0.995 11 residues pruned to eliminate duplicates Z: 14 10.609 1.874 0.926 0.708 0.692 0.462 CB 0.974 14 residues pruned to eliminate duplicates Z: 14 12.662 1.891 0.602 0.806 0.923 0.538 CB 0.962 14 residues pruned to eliminate duplicates Z: 15 17.105 1.877 0.908 0.763 0.929 0.714 CB 1.088 15 residues pruned to eliminate duplicates Z: 19 8.066 1.757 0.338 0.472 0.889 0.611 CB 0.936 19 residues pruned to eliminate duplicates Z: 7 9.164 1.785 0.496 0.660 1.000 1.000 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 4.372 1.640 -0.005 0.459 1.000 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 14 8.110 1.702 0.458 0.510 1.000 0.538 CB 0.897 14 residues pruned to eliminate duplicates Z: 14 7.065 1.731 0.175 0.549 0.923 0.615 CB 0.995 14 residues pruned to eliminate duplicates Z: 15 6.717 1.672 0.105 0.521 1.000 0.500 CB 0.952 15 residues pruned to eliminate duplicates Z: 14 6.993 1.715 0.418 0.450 0.769 0.462 CB 1.092 14 residues pruned to eliminate duplicates Z: 14 7.837 1.727 0.290 0.547 0.923 0.538 CB 1.009 14 residues pruned to eliminate duplicates Z: 26 9.618 1.814 0.143 0.453 0.880 0.480 CB 1.106 26 residues pruned to eliminate duplicates Z: 16 8.971 1.725 0.494 0.503 0.933 0.600 CB 0.961 16 residues pruned to eliminate duplicates Z: 21 11.925 1.856 0.289 0.495 0.900 0.350 CB 1.245 21 residues pruned to eliminate duplicates Z: 22 11.158 1.825 0.314 0.444 0.905 0.476 CB 1.188 22 residues pruned to eliminate duplicates Z: 8 5.492 1.931 -0.048 0.429 0.857 0.143 CB 1.417 8 residues pruned to eliminate duplicates Z: 9 6.080 1.881 -0.030 0.465 0.875 0.250 N 1.394 9 residues pruned to eliminate duplicates Z: 11 4.389 1.895 0.135 0.303 0.700 0.300 CB 1.147 11 residues pruned to eliminate duplicates Z: 7 5.510 1.922 0.206 0.612 0.667 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 22 12.696 1.796 0.438 0.529 0.857 0.619 CB 1.215 34 residues pruned to eliminate duplicates 6 1.798 1.421 0.200 0.265 0.600 0.400 CA 1.028 ? Z: 16 18.608 1.951 0.473 0.788 0.867 0.733 CB 1.497 16 residues pruned to eliminate duplicates Z: 11 12.818 2.031 0.695 0.460 0.700 0.500 CB 1.752 11 residues pruned to eliminate duplicates Z: 15 12.721 1.999 0.401 0.480 0.786 0.429 CB 1.577 15 residues pruned to eliminate duplicates Z: 15 11.069 1.874 0.392 0.455 0.857 0.571 CB 1.386 15 residues pruned to eliminate duplicates Z: 40 21.474 2.062 0.373 0.489 0.846 0.513 CB 1.452 73 residues pruned to eliminate duplicates Z: 14 27.945 2.025 0.876 0.826 1.000 0.462 CB 1.538 16 residues pruned to eliminate duplicates Z: 12 23.857 2.082 1.058 0.827 0.909 0.727 CB 1.392 12 residues pruned to eliminate duplicates Z: 41 23.544 1.893 0.513 0.633 0.925 0.650 CB 1.240 41 residues pruned to eliminate duplicates Z: 14 23.573 1.805 0.934 0.790 1.000 0.538 CB 1.452 13 residues pruned to eliminate duplicates Z: 15 28.816 1.964 1.207 0.827 1.000 0.429 CB 1.339 15 residues pruned to eliminate duplicates Z: 14 28.915 1.998 0.881 0.836 1.000 0.615 CB 1.598 14 residues pruned to eliminate duplicates Z: 15 12.670 1.827 0.806 0.826 0.857 0.429 CB 0.903 15 residues pruned to eliminate duplicates Z: 13 15.807 1.871 0.907 0.775 0.833 0.417 CB 1.203 13 residues pruned to eliminate duplicates 279 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 9 D: 12 E: 11 F: 13 G: 10 H: 16 I: 11 J: 14 K: 16 L: 11 M: 16 N: 23 O: 11 P: 15 Q: 45 R: 19 S: 10 CC for partial structure against native data = 19.84 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.513, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.600, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.675, Connect. = 0.780 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2630 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 503 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.556 1.987 0.385 0.827 1.000 0.643 CB 1.504 B: 7 8.400 1.974 0.196 0.538 1.000 0.500 CB 1.399 C: 15 19.629 2.012 0.437 0.807 0.929 0.714 CB 1.495 14 residues pruned to eliminate duplicates D: 15 22.661 1.999 0.752 0.845 0.929 0.643 CB 1.385 16 residues pruned to eliminate duplicates E: 12 6.338 1.760 0.195 0.343 0.909 0.636 CB 1.186 7 residues pruned to eliminate duplicates F: 10 11.036 1.930 0.638 0.729 0.667 0.444 CB 1.420 G: 6 4.826 1.675 0.127 0.860 0.800 0.800 CB 1.051 H: 11 10.910 2.063 0.117 0.811 1.000 0.800 CB 1.142 I: 8 12.914 1.893 0.495 0.577 1.000 0.857 N 1.602 8 residues pruned to eliminate duplicates J: 14 8.671 1.919 0.096 0.474 0.846 0.692 CB 1.388 K: 12 14.635 1.971 0.533 0.795 0.909 0.636 CB 1.241 7 residues pruned to eliminate duplicates L: 9 6.614 1.837 0.593 0.724 0.875 0.500 CB 0.746 M: 7 7.599 2.082 0.197 0.805 0.833 0.833 CB 1.145 7 residues pruned to eliminate duplicates N: 9 18.351 2.069 0.547 0.819 1.000 0.750 CB 1.538 O: 7 8.133 2.070 0.401 0.806 1.000 0.667 CB 0.876 7 residues pruned to eliminate duplicates P: 11 9.707 1.889 0.487 0.826 0.900 0.800 CB 0.916 Q: 10 9.397 1.895 0.478 0.837 0.889 0.556 CB 0.941 10 residues pruned to eliminate duplicates R: 12 6.055 1.850 0.352 0.346 0.909 0.636 CB 0.949 S: 8 2.370 1.775 0.015 0.806 1.000 0.714 CB 0.381 T: 7 6.112 1.767 0.324 0.839 0.833 0.500 CB 0.956 U: 12 15.021 1.833 1.042 0.867 0.909 0.727 CB 0.974 11 residues pruned to eliminate duplicates V: 10 8.207 1.565 0.440 0.747 0.889 0.556 CB 1.095 W: 11 14.506 2.090 0.493 0.896 1.000 1.000 CB 1.053 11 residues pruned to eliminate duplicates X: 11 15.268 1.968 0.452 0.882 0.900 0.700 CB 1.359 12 residues pruned to eliminate duplicates Y: 7 7.143 1.811 0.547 0.755 0.833 0.500 CB 0.996 Z: 11 10.674 1.879 0.349 0.853 1.000 0.700 CB 0.984 11 residues pruned to eliminate duplicates Z: 11 10.932 1.903 0.264 0.899 1.000 1.000 CB 1.027 11 residues pruned to eliminate duplicates Z: 11 10.452 1.669 0.606 0.747 0.800 0.700 N 1.236 Z: 13 9.802 1.954 0.375 0.490 0.917 0.667 CB 1.160 12 residues pruned to eliminate duplicates Z: 17 8.015 1.961 0.280 0.436 0.812 0.500 CB 1.050 17 residues pruned to eliminate duplicates Z: 11 9.520 2.077 0.101 0.605 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 36 17.281 1.996 0.311 0.539 0.886 0.629 CB 1.213 22 residues pruned to eliminate duplicates Z: 12 11.295 1.951 0.182 0.827 0.909 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 14 15.741 1.733 0.857 0.852 0.923 0.692 CB 1.087 Z: 12 20.642 1.999 0.661 0.749 0.909 0.727 CB 1.651 15 residues pruned to eliminate duplicates Z: 7 8.179 1.713 0.493 0.861 1.000 0.833 CB 0.959 6 residues pruned to eliminate duplicates Z: 15 15.027 1.636 0.566 0.903 1.000 0.929 CB 1.118 15 residues pruned to eliminate duplicates Z: 11 14.107 1.866 0.449 0.797 0.800 0.600 CB 1.590 Z: 13 4.734 1.864 0.151 0.206 0.833 0.333 CB 1.083 Z: 13 12.142 2.005 0.385 0.647 0.833 0.500 CB 1.320 13 residues pruned to eliminate duplicates Z: 13 18.198 1.961 0.292 0.792 1.000 0.667 CA 1.606 12 residues pruned to eliminate duplicates Z: 7 6.439 1.924 0.366 0.585 0.833 0.500 CB 1.106 Z: 7 8.881 1.996 0.641 0.693 0.833 0.667 N 1.114 7 residues pruned to eliminate duplicates Z: 6 3.533 1.461 0.207 0.570 0.800 0.600 N 1.047 6 residues pruned to eliminate duplicates Z: 10 7.149 2.022 0.271 0.770 0.889 0.667 CB 0.821 Z: 9 10.098 1.697 0.482 0.813 0.875 0.625 CB 1.235 Z: 11 13.247 1.791 0.293 0.883 1.000 0.700 CB 1.308 Z: 13 23.737 1.922 0.801 0.768 1.000 0.833 CA 1.561 14 residues pruned to eliminate duplicates Z: 17 7.065 1.966 0.055 0.377 0.812 0.625 CB 1.195 17 residues pruned to eliminate duplicates Z: 9 12.267 2.107 0.326 0.882 0.875 0.875 CB 1.283 9 residues pruned to eliminate duplicates Z: 12 10.072 1.655 0.217 0.846 1.000 0.727 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 14.182 1.759 0.431 0.758 1.000 0.545 N 1.350 5 residues pruned to eliminate duplicates Z: 9 10.602 1.869 0.259 0.885 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 15 17.236 2.054 0.158 0.829 0.929 0.857 CB 1.569 15 residues pruned to eliminate duplicates Z: 11 17.067 1.865 1.048 0.895 1.000 1.000 CB 1.013 13 residues pruned to eliminate duplicates 6 1.743 1.671 0.395 0.535 0.800 0.600 CB 0.404 ? Z: 10 6.068 1.846 0.129 0.563 0.889 0.444 N 1.027 10 residues pruned to eliminate duplicates Z: 10 8.569 1.834 0.040 0.908 1.000 1.000 CB 1.064 10 residues pruned to eliminate duplicates Z: 11 17.732 2.033 0.428 0.810 1.000 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 11 8.152 1.914 -0.130 0.898 1.000 0.900 CB 1.107 11 residues pruned to eliminate duplicates Z: 13 14.445 1.703 0.671 0.809 0.917 0.833 CB 1.222 12 residues pruned to eliminate duplicates Z: 11 3.157 1.587 0.386 0.265 0.700 0.200 CB 0.848 Z: 6 3.122 1.772 -0.195 0.668 0.800 0.800 CB 1.048 Z: 11 11.530 1.847 0.596 0.845 0.800 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 12 14.467 1.824 0.602 0.857 0.909 0.727 CB 1.209 12 residues pruned to eliminate duplicates Z: 15 8.494 1.819 0.314 0.347 0.857 0.429 CB 1.308 13 residues pruned to eliminate duplicates Z: 8 12.886 1.987 0.409 0.900 1.000 1.000 N 1.243 4 residues pruned to eliminate duplicates 6 1.750 1.596 0.165 0.420 0.400 0.400 CB 1.143 ? Z: 13 10.778 1.847 0.491 0.774 0.917 0.750 CB 0.967 13 residues pruned to eliminate duplicates Z: 9 8.134 1.867 0.465 0.428 0.750 0.625 CB 1.511 12 residues pruned to eliminate duplicates Z: 10 9.296 1.822 0.454 0.840 1.000 0.667 CB 0.873 10 residues pruned to eliminate duplicates Z: 7 5.871 1.793 0.002 0.471 1.000 0.833 CB 1.374 7 residues pruned to eliminate duplicates Z: 11 12.950 1.890 0.174 0.812 1.000 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 11 7.732 1.672 0.290 0.884 0.900 0.800 CB 0.910 11 residues pruned to eliminate duplicates Z: 8 4.749 1.710 0.226 0.570 0.857 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 13 13.260 1.824 0.661 0.836 1.000 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 7 7.210 1.491 0.196 0.836 1.000 0.833 CA 1.236 5 residues pruned to eliminate duplicates Z: 7 3.193 1.457 0.059 0.305 1.000 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 11.967 1.782 0.728 0.788 0.800 0.700 CB 1.192 11 residues pruned to eliminate duplicates Z: 6 3.062 1.435 0.234 0.669 0.800 0.800 CA 0.827 6 residues pruned to eliminate duplicates Z: 8 9.840 1.439 0.855 0.865 1.000 0.714 N 1.020 8 residues pruned to eliminate duplicates Z: 13 13.689 2.182 0.026 0.756 0.833 0.667 N 1.687 13 residues pruned to eliminate duplicates Z: 9 8.502 1.560 0.403 0.869 1.000 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 9 8.187 1.709 0.434 0.672 0.750 0.375 N 1.345 9 residues pruned to eliminate duplicates Z: 9 5.551 1.795 -0.142 0.812 0.875 0.750 CB 1.110 9 residues pruned to eliminate duplicates Z: 9 5.954 1.961 -0.139 0.605 1.000 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 12.225 1.888 0.717 0.780 0.857 0.857 CB 1.299 8 residues pruned to eliminate duplicates Z: 12 11.748 1.655 0.322 0.833 1.000 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 8 8.676 1.759 0.557 0.567 0.857 0.571 CA 1.309 Z: 10 4.676 1.698 0.301 0.768 0.889 0.778 CB 0.626 Z: 10 6.609 1.788 0.440 0.531 0.778 0.444 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 2.613 1.567 0.680 0.276 0.800 0.400 CB 0.715 Z: 11 16.512 1.812 1.101 0.920 1.000 0.900 CB 0.965 11 residues pruned to eliminate duplicates Z: 12 9.370 1.915 0.429 0.461 0.727 0.727 CB 1.478 12 residues pruned to eliminate duplicates Z: 10 10.570 1.694 0.584 0.812 1.000 0.667 CB 1.001 10 residues pruned to eliminate duplicates Z: 11 10.433 1.699 0.163 0.837 1.000 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 17.541 1.953 0.916 0.894 0.889 0.889 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 11.108 1.961 0.537 0.860 1.000 0.778 CB 0.903 10 residues pruned to eliminate duplicates Z: 9 4.553 1.620 0.935 0.405 0.625 0.500 CB 0.908 Z: 15 9.063 1.203 0.557 0.904 1.000 0.786 CB 0.921 7 residues pruned to eliminate duplicates Z: 12 17.412 1.830 0.765 0.738 0.909 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 6 4.955 1.580 0.469 0.828 1.000 1.000 CB 0.719 Z: 9 7.828 1.595 0.754 0.836 1.000 0.500 CB 0.740 Z: 10 6.129 1.736 0.088 0.420 0.889 0.556 CB 1.322 10 residues pruned to eliminate duplicates Z: 6 2.010 1.585 0.076 0.456 0.600 0.600 CB 0.919 Z: 14 20.393 2.096 0.264 0.883 0.923 0.769 N 1.672 14 residues pruned to eliminate duplicates Z: 10 4.657 1.717 0.517 0.170 0.778 0.333 CB 1.144 Z: 6 3.351 1.677 0.225 0.318 0.800 0.600 CA 1.115 Z: 6 3.380 1.388 1.022 0.297 0.600 0.400 N 1.126 6 1.791 1.224 0.035 0.584 1.000 0.800 CB 0.583 ? Z: 10 12.386 1.583 0.798 0.792 0.889 0.778 N 1.263 11 residues pruned to eliminate duplicates Z: 11 16.026 1.893 0.427 0.792 1.000 0.600 CB 1.453 10 residues pruned to eliminate duplicates Z: 6 3.881 1.354 1.181 0.679 0.800 0.400 CB 0.623 Z: 8 14.341 2.020 0.579 0.843 1.000 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 12 4.181 1.454 0.438 0.304 0.818 0.455 CB 0.916 10 residues pruned to eliminate duplicates Z: 13 14.062 1.878 0.567 0.851 1.000 0.750 CB 1.022 13 residues pruned to eliminate duplicates Z: 12 17.096 2.029 0.242 0.736 1.000 0.636 N 1.655 12 residues pruned to eliminate duplicates Z: 8 3.365 1.628 0.424 0.418 0.714 0.571 CB 0.837 Z: 6 4.140 2.121 0.366 0.816 1.000 1.000 CB 0.486 6 residues pruned to eliminate duplicates Z: 10 9.567 1.852 0.427 0.548 1.000 0.778 CB 1.151 9 residues pruned to eliminate duplicates 7 1.591 1.789 0.147 0.380 0.833 0.500 CB 0.431 ? Z: 8 10.786 1.708 0.536 0.767 1.000 0.714 CB 1.226 8 residues pruned to eliminate duplicates Z: 13 11.479 1.656 0.357 0.910 1.000 0.833 CB 1.045 13 residues pruned to eliminate duplicates Z: 7 2.224 1.251 0.582 0.370 0.667 0.500 C 0.790 Z: 6 3.303 1.220 0.212 0.575 1.000 0.400 CB 0.930 Z: 12 13.105 1.805 0.464 0.847 0.909 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 8 3.489 1.737 0.343 0.093 0.714 0.429 CA 1.335 Z: 8 12.915 1.719 0.819 0.892 1.000 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 15 19.533 1.934 0.684 0.778 1.000 0.714 CB 1.254 14 residues pruned to eliminate duplicates Z: 6 2.170 1.381 0.446 0.437 0.800 0.600 CB 0.648 Z: 11 17.564 1.807 0.673 0.891 1.000 0.700 N 1.320 10 residues pruned to eliminate duplicates Z: 6 5.026 1.656 0.121 0.728 1.000 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 7.474 1.457 1.094 0.685 1.000 0.333 CB 0.844 Z: 7 2.008 1.468 0.060 0.282 0.833 0.333 CB 0.808 Z: 6 7.143 1.830 0.251 0.591 1.000 0.400 CB 1.278 Z: 10 6.416 1.957 0.234 0.798 0.889 0.556 CB 0.767 10 residues pruned to eliminate duplicates Z: 9 13.371 1.787 0.646 0.788 1.000 0.750 CB 1.249 9 residues pruned to eliminate duplicates Z: 13 8.938 1.687 0.512 0.541 0.833 0.583 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 2.443 1.540 0.513 0.302 0.800 0.400 CB 0.731 Z: 6 3.600 2.093 -0.075 0.729 1.000 1.000 CB 0.677 6 residues pruned to eliminate duplicates 7 1.648 1.220 0.047 0.445 0.833 0.500 CB 0.669 ? Z: 15 13.930 1.737 0.390 0.892 0.929 0.857 CB 1.193 12 residues pruned to eliminate duplicates Z: 7 4.851 1.555 0.250 0.513 1.000 0.833 CB 1.005 Z: 6 4.907 1.527 0.629 0.820 0.600 0.600 N 1.114 6 residues pruned to eliminate duplicates Z: 7 7.404 2.085 -0.024 0.854 1.000 1.000 CB 1.097 7 residues pruned to eliminate duplicates Z: 13 13.626 1.775 0.303 0.830 0.917 0.750 CB 1.395 12 residues pruned to eliminate duplicates Z: 10 11.771 1.803 0.433 0.882 0.889 0.778 CB 1.236 10 residues pruned to eliminate duplicates Z: 14 24.881 2.118 0.464 0.886 1.000 0.692 N 1.607 14 residues pruned to eliminate duplicates Z: 6 2.953 1.706 0.131 0.350 0.600 0.400 CB 1.341 Z: 11 10.964 1.808 0.486 0.774 0.900 0.800 CB 1.126 11 residues pruned to eliminate duplicates Z: 8 2.045 1.355 0.244 0.211 0.571 0.571 O 1.129 Z: 7 4.348 1.780 0.303 0.297 0.667 0.500 N 1.439 7 residues pruned to eliminate duplicates Z: 8 5.080 2.006 0.493 0.392 0.857 0.143 CB 0.838 Z: 12 11.549 1.781 0.284 0.832 1.000 0.636 CB 1.143 12 residues pruned to eliminate duplicates Z: 10 2.075 1.387 0.389 0.188 0.778 0.444 CB 0.670 Z: 6 3.047 1.379 0.474 0.642 0.800 0.800 CB 0.734 Z: 10 8.245 1.588 0.611 0.869 0.889 0.778 CB 0.883 10 residues pruned to eliminate duplicates Z: 7 7.454 1.693 1.149 0.840 0.833 0.833 CB 0.749 6 residues pruned to eliminate duplicates Z: 7 3.197 1.940 0.166 0.230 0.667 0.667 CB 1.186 Z: 6 2.675 1.413 0.111 0.487 0.800 0.600 N 0.965 Z: 6 2.738 1.227 0.340 0.645 0.800 0.800 N 0.813 Z: 8 2.682 1.262 0.891 0.339 0.714 0.286 CB 0.709 8 1.630 1.375 0.220 0.235 0.714 0.286 CB 0.699 ? Z: 7 5.368 1.849 0.285 0.499 0.667 0.667 CB 1.384 7 residues pruned to eliminate duplicates Z: 11 4.530 1.682 -0.135 0.606 0.900 0.700 CB 0.989 9 residues pruned to eliminate duplicates Z: 7 5.370 1.610 0.676 0.401 0.833 0.333 N 1.082 Z: 13 12.654 1.857 0.578 0.557 0.750 0.500 CB 1.572 12 residues pruned to eliminate duplicates Z: 13 20.077 2.037 0.721 0.821 1.000 0.833 CB 1.251 13 residues pruned to eliminate duplicates Z: 18 8.394 1.773 0.393 0.300 0.765 0.235 CB 1.347 18 residues pruned to eliminate duplicates Z: 8 3.737 1.483 0.351 0.370 0.714 0.429 CB 1.134 Z: 9 7.528 1.752 0.144 0.834 0.875 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 6 2.264 1.514 0.150 0.278 0.800 0.600 CB 0.935 Z: 7 2.270 1.773 0.437 0.131 0.500 0.500 CB 1.153 Z: 10 19.047 2.001 0.553 0.805 1.000 0.667 N 1.565 10 residues pruned to eliminate duplicates Z: 8 4.397 1.652 0.504 0.344 0.714 0.429 N 1.110 8 residues pruned to eliminate duplicates 6 0.797 1.444 0.174 0.439 0.800 0.600 CB 0.280 ? Z: 8 5.890 1.714 0.625 0.736 1.000 0.857 N 0.647 6 1.860 1.409 0.499 0.360 0.600 0.400 CB 0.763 ? Z: 9 18.032 1.953 0.795 0.837 0.875 0.500 N 1.554 9 residues pruned to eliminate duplicates Z: 6 2.603 1.677 0.515 0.296 0.600 0.400 CB 0.960 Z: 9 5.386 1.725 0.150 0.472 0.750 0.625 CB 1.317 Z: 19 9.975 1.943 0.613 0.489 0.667 0.444 N 1.138 19 residues pruned to eliminate duplicates Z: 6 2.364 1.587 1.066 0.135 0.600 0.400 CB 0.847 Z: 9 4.919 1.607 0.168 0.586 0.875 0.500 CB 0.975 Z: 6 5.885 1.684 0.357 0.712 1.000 0.800 CB 0.950 Z: 10 5.144 1.650 0.184 0.870 0.889 0.889 CB 0.721 10 residues pruned to eliminate duplicates Z: 13 7.893 1.620 0.421 0.439 0.917 0.417 CB 1.150 12 residues pruned to eliminate duplicates Z: 6 3.589 1.644 0.460 0.312 0.800 0.600 N 1.030 Z: 11 6.386 1.363 0.755 0.456 0.900 0.500 CB 0.981 Z: 6 2.409 1.544 0.603 0.303 0.800 0.600 CB 0.677 6 residues pruned to eliminate duplicates Z: 13 5.463 1.758 0.018 0.357 0.750 0.583 N 1.370 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.723 1.751 0.495 0.779 1.000 0.857 CA 1.323 8 residues pruned to eliminate duplicates Z: 7 4.507 1.672 0.347 0.291 0.833 0.333 CA 1.240 6 residues pruned to eliminate duplicates Z: 6 4.440 1.691 0.387 0.293 0.800 0.800 CA 1.334 6 residues pruned to eliminate duplicates Z: 9 8.749 1.916 0.101 0.533 1.000 0.500 CB 1.419 9 residues pruned to eliminate duplicates Z: 9 8.637 1.917 0.055 0.475 1.000 0.500 CB 1.548 9 residues pruned to eliminate duplicates Z: 10 10.577 1.858 0.465 0.518 0.889 0.333 CB 1.431 10 residues pruned to eliminate duplicates Z: 28 14.157 1.857 0.441 0.445 0.852 0.444 CB 1.265 39 residues pruned to eliminate duplicates Z: 9 13.855 1.869 0.623 0.592 1.000 0.750 CB 1.479 Z: 13 9.659 1.586 0.491 0.750 0.917 0.583 CB 1.029 9 residues pruned to eliminate duplicates Z: 12 12.913 1.722 0.567 0.793 0.909 0.636 N 1.228 13 residues pruned to eliminate duplicates Z: 12 13.486 1.674 0.582 0.846 1.000 0.636 CB 1.140 12 residues pruned to eliminate duplicates Z: 13 12.195 1.604 0.492 0.830 1.000 0.833 N 1.106 13 residues pruned to eliminate duplicates Z: 8 5.865 1.589 0.397 0.609 0.857 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 16 7.509 1.658 0.493 0.518 0.800 0.600 CB 0.962 7 residues pruned to eliminate duplicates Z: 13 11.797 1.597 0.710 0.817 0.917 0.667 CB 1.033 12 residues pruned to eliminate duplicates Z: 15 8.590 1.539 0.474 0.724 0.857 0.571 CB 0.964 15 residues pruned to eliminate duplicates Z: 7 8.648 2.030 0.186 0.543 1.000 0.667 N 1.406 7 residues pruned to eliminate duplicates Z: 8 9.216 1.929 0.533 0.598 1.000 0.571 CB 1.073 8 residues pruned to eliminate duplicates Z: 11 16.014 2.099 0.638 0.776 0.900 0.500 CB 1.283 11 residues pruned to eliminate duplicates Z: 12 17.007 2.004 0.684 0.777 0.909 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 12 16.290 1.950 0.510 0.856 1.000 0.818 CB 1.230 12 residues pruned to eliminate duplicates Z: 12 17.330 2.042 0.650 0.864 1.000 1.000 CB 1.138 13 residues pruned to eliminate duplicates Z: 11 13.763 2.071 0.419 0.853 0.900 0.900 CB 1.216 11 residues pruned to eliminate duplicates Z: 12 15.413 1.979 0.613 0.762 0.909 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 12 15.676 1.972 0.481 0.846 1.000 0.727 CB 1.202 11 residues pruned to eliminate duplicates Z: 10 10.645 1.604 0.583 0.799 1.000 0.556 CB 1.076 10 residues pruned to eliminate duplicates Z: 7 3.531 1.390 -0.077 0.649 1.000 0.833 CB 0.978 7 residues pruned to eliminate duplicates Z: 12 12.686 1.713 0.332 0.836 1.000 0.636 CB 1.255 13 residues pruned to eliminate duplicates Z: 12 11.302 1.698 0.425 0.818 0.909 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 11 11.747 1.798 0.432 0.737 0.900 0.900 CB 1.296 12 residues pruned to eliminate duplicates Z: 10 11.142 1.757 0.435 0.758 0.889 0.556 N 1.316 10 residues pruned to eliminate duplicates Z: 12 10.852 1.730 0.554 0.680 0.818 0.545 CB 1.261 11 residues pruned to eliminate duplicates Z: 11 12.626 1.686 0.626 0.674 0.900 0.600 O 1.378 13 residues pruned to eliminate duplicates Z: 10 11.324 1.758 0.714 0.785 0.889 0.556 N 1.096 10 residues pruned to eliminate duplicates Z: 14 11.699 1.594 0.417 0.767 1.000 0.692 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 15.072 1.912 0.489 0.808 0.900 0.700 CB 1.422 11 residues pruned to eliminate duplicates Z: 13 13.948 1.776 0.738 0.646 0.917 0.417 CB 1.242 13 residues pruned to eliminate duplicates Z: 11 17.065 1.879 0.545 0.689 1.000 0.700 CB 1.563 11 residues pruned to eliminate duplicates Z: 9 18.198 1.992 0.485 0.828 1.000 0.500 N 1.638 9 residues pruned to eliminate duplicates Z: 9 12.915 1.800 0.900 0.593 0.875 0.500 CA 1.395 9 residues pruned to eliminate duplicates Z: 9 9.291 1.862 0.309 0.470 1.000 0.375 CB 1.390 9 residues pruned to eliminate duplicates Z: 10 16.022 1.799 0.806 0.754 1.000 0.778 CB 1.311 10 residues pruned to eliminate duplicates Z: 12 15.832 1.855 0.683 0.712 1.000 0.364 CB 1.262 14 residues pruned to eliminate duplicates Z: 15 23.013 1.952 0.488 0.909 1.000 0.929 N 1.503 15 residues pruned to eliminate duplicates Z: 12 13.261 1.753 0.496 0.886 0.909 0.727 CB 1.210 12 residues pruned to eliminate duplicates Z: 7 6.398 1.770 0.684 0.589 0.833 0.833 CB 0.966 7 residues pruned to eliminate duplicates Z: 12 4.566 1.616 0.618 0.376 0.636 0.455 CB 0.945 12 residues pruned to eliminate duplicates Z: 12 13.468 1.827 0.716 0.554 1.000 0.636 CB 1.228 12 residues pruned to eliminate duplicates Z: 12 15.751 1.936 0.628 0.818 0.909 0.727 CB 1.257 12 residues pruned to eliminate duplicates Z: 13 14.571 1.856 0.788 0.696 0.833 0.500 CB 1.272 13 residues pruned to eliminate duplicates Z: 8 10.860 1.945 0.749 0.637 0.857 0.571 CA 1.238 8 residues pruned to eliminate duplicates Z: 12 8.661 1.812 0.540 0.511 0.636 0.455 CA 1.455 12 residues pruned to eliminate duplicates Z: 13 13.786 1.729 0.655 0.729 0.833 0.583 CA 1.359 13 residues pruned to eliminate duplicates Z: 11 10.679 1.855 0.405 0.653 0.800 0.600 N 1.405 11 residues pruned to eliminate duplicates Z: 12 13.084 1.829 0.449 0.701 0.909 0.455 CB 1.363 12 residues pruned to eliminate duplicates Z: 10 7.030 1.760 0.668 0.652 0.778 0.333 CB 0.891 Z: 9 10.390 1.639 0.410 0.739 1.000 0.500 N 1.283 16 residues pruned to eliminate duplicates Z: 8 6.532 1.589 0.157 0.625 1.000 0.714 N 1.194 8 residues pruned to eliminate duplicates Z: 12 6.895 1.546 0.633 0.417 0.727 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 8 5.129 1.676 0.281 0.469 0.714 0.714 CB 1.304 8 residues pruned to eliminate duplicates Z: 8 10.089 1.710 0.344 0.769 0.857 0.714 CB 1.526 8 residues pruned to eliminate duplicates Z: 10 9.091 1.667 0.277 0.598 0.889 0.778 CB 1.459 10 residues pruned to eliminate duplicates Z: 9 7.719 1.655 0.363 0.650 0.750 0.625 N 1.402 9 residues pruned to eliminate duplicates Z: 10 13.414 1.686 0.438 0.719 1.000 0.667 CB 1.514 10 residues pruned to eliminate duplicates Z: 11 13.563 1.641 0.533 0.705 1.000 0.500 N 1.416 11 residues pruned to eliminate duplicates Z: 9 6.677 1.574 0.676 0.620 0.750 0.500 N 1.065 8 residues pruned to eliminate duplicates Z: 13 12.212 1.518 0.762 0.745 0.917 0.667 CB 1.155 11 residues pruned to eliminate duplicates Z: 16 10.876 1.445 0.925 0.625 0.867 0.733 N 1.035 16 residues pruned to eliminate duplicates Z: 12 7.626 1.648 0.570 0.424 0.818 0.545 CB 1.175 12 residues pruned to eliminate duplicates Z: 9 7.588 1.575 0.327 0.575 1.000 0.875 N 1.194 9 residues pruned to eliminate duplicates Z: 15 5.367 1.613 0.268 0.456 0.786 0.643 CB 0.934 15 residues pruned to eliminate duplicates Z: 9 4.782 1.631 0.401 0.546 0.875 0.625 CB 0.808 9 residues pruned to eliminate duplicates Z: 10 6.609 1.551 0.225 0.613 1.000 0.444 CB 1.042 10 residues pruned to eliminate duplicates Z: 14 10.541 2.039 0.341 0.498 0.769 0.538 N 1.392 14 residues pruned to eliminate duplicates Z: 12 7.584 2.007 0.381 0.495 0.636 0.273 N 1.303 12 residues pruned to eliminate duplicates Z: 8 15.800 2.241 0.159 0.809 1.000 0.571 N 1.756 8 residues pruned to eliminate duplicates Z: 8 14.224 2.258 0.212 0.805 0.857 0.429 O 1.756 8 residues pruned to eliminate duplicates Z: 14 11.343 1.995 0.302 0.483 0.846 0.385 CB 1.456 14 residues pruned to eliminate duplicates Z: 14 20.954 2.090 0.511 0.784 0.923 0.538 CB 1.552 14 residues pruned to eliminate duplicates Z: 15 18.680 2.121 0.491 0.756 0.857 0.643 N 1.467 15 residues pruned to eliminate duplicates Z: 17 17.219 1.967 0.677 0.716 0.812 0.625 CB 1.321 17 residues pruned to eliminate duplicates Z: 14 19.570 2.153 0.340 0.776 0.923 0.538 CB 1.597 14 residues pruned to eliminate duplicates Z: 18 17.684 2.025 0.468 0.696 0.882 0.647 CB 1.368 18 residues pruned to eliminate duplicates Z: 14 12.444 1.983 0.504 0.654 0.769 0.385 N 1.304 14 residues pruned to eliminate duplicates Z: 16 13.650 1.942 0.784 0.637 0.733 0.333 N 1.220 16 residues pruned to eliminate duplicates Z: 14 16.466 2.035 0.494 0.743 0.846 0.462 N 1.428 14 residues pruned to eliminate duplicates Z: 13 17.641 2.103 0.560 0.783 0.750 0.333 N 1.613 13 residues pruned to eliminate duplicates Z: 11 9.064 1.780 0.441 0.740 0.900 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 11 9.392 1.789 0.492 0.684 0.900 0.500 CB 1.044 11 residues pruned to eliminate duplicates Z: 10 10.345 1.836 0.493 0.735 1.000 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 10 9.731 1.825 0.435 0.778 1.000 0.778 CB 0.970 10 residues pruned to eliminate duplicates Z: 9 13.735 2.041 0.581 0.706 0.875 0.625 N 1.427 10 residues pruned to eliminate duplicates Z: 13 16.899 1.754 0.725 0.855 0.917 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 12 17.943 1.874 0.674 0.857 1.000 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 13 14.420 1.772 0.690 0.888 0.833 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 17 11.792 1.714 0.653 0.665 0.812 0.562 CB 1.099 17 residues pruned to eliminate duplicates Z: 16 14.918 1.965 0.379 0.626 0.933 0.733 CB 1.353 16 residues pruned to eliminate duplicates Z: 14 19.809 2.135 0.381 0.724 1.000 0.769 CB 1.523 13 residues pruned to eliminate duplicates Z: 13 10.920 1.987 0.301 0.657 0.917 0.750 CB 1.149 13 residues pruned to eliminate duplicates Z: 18 15.792 1.898 0.499 0.579 0.882 0.588 CB 1.413 18 residues pruned to eliminate duplicates Z: 14 14.486 2.087 0.469 0.580 0.923 0.615 CB 1.315 14 residues pruned to eliminate duplicates Z: 15 21.272 2.024 0.799 0.638 0.929 0.643 CB 1.478 15 residues pruned to eliminate duplicates Z: 10 16.518 1.983 0.693 0.817 1.000 0.667 CB 1.245 10 residues pruned to eliminate duplicates Z: 12 15.001 1.968 0.625 0.563 0.909 0.727 N 1.464 12 residues pruned to eliminate duplicates Z: 10 10.881 1.876 0.288 0.693 0.889 0.667 CB 1.415 10 residues pruned to eliminate duplicates Z: 10 15.036 1.983 0.610 0.694 0.889 0.778 N 1.479 10 residues pruned to eliminate duplicates Z: 13 15.799 2.043 0.674 0.599 0.833 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 12 20.812 2.047 0.631 0.807 1.000 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 7 5.375 1.820 0.277 0.456 0.667 0.167 N 1.481 7 residues pruned to eliminate duplicates Z: 12 9.472 1.851 0.484 0.623 0.727 0.455 CB 1.272 12 residues pruned to eliminate duplicates Z: 6 4.534 1.902 0.268 0.247 0.800 0.400 CB 1.407 Z: 16 12.344 1.662 0.497 0.695 0.800 0.800 CB 1.340 22 residues pruned to eliminate duplicates Z: 8 5.750 1.869 -0.275 0.837 1.000 0.857 CB 1.200 8 residues pruned to eliminate duplicates Z: 9 8.472 1.835 0.385 0.494 0.875 0.625 N 1.354 9 residues pruned to eliminate duplicates Z: 10 7.634 1.757 0.076 0.634 0.889 0.333 CB 1.335 10 residues pruned to eliminate duplicates Z: 14 9.558 1.699 0.369 0.518 1.000 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 14 8.614 1.767 0.357 0.561 0.846 0.385 N 1.110 14 residues pruned to eliminate duplicates Z: 7 9.623 1.726 0.591 0.663 1.000 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 13 12.753 1.785 0.426 0.821 0.917 0.750 CB 1.195 13 residues pruned to eliminate duplicates Z: 7 7.149 1.694 0.225 0.674 1.000 0.833 N 1.198 7 residues pruned to eliminate duplicates Z: 7 8.024 1.731 0.316 0.654 1.000 0.833 N 1.247 7 residues pruned to eliminate duplicates Z: 17 8.694 1.628 0.223 0.471 0.938 0.438 CB 1.200 16 residues pruned to eliminate duplicates Z: 7 4.245 1.677 0.702 0.168 0.833 0.167 N 1.090 9 residues pruned to eliminate duplicates Z: 6 5.863 1.511 0.790 0.443 0.800 0.600 O 1.284 7 residues pruned to eliminate duplicates Z: 13 13.187 1.780 0.859 0.799 0.917 0.500 CB 0.966 13 residues pruned to eliminate duplicates Z: 17 10.528 1.775 0.573 0.563 0.875 0.438 CB 1.014 17 residues pruned to eliminate duplicates Z: 10 11.584 1.839 0.625 0.680 0.889 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 16 8.822 1.695 0.736 0.382 0.867 0.400 CB 1.012 16 residues pruned to eliminate duplicates Z: 13 7.650 1.714 0.624 0.518 0.833 0.500 CB 0.936 13 residues pruned to eliminate duplicates Z: 19 18.819 1.630 0.934 0.591 1.000 0.611 N 1.290 18 residues pruned to eliminate duplicates Z: 13 17.576 1.854 0.877 0.878 0.917 0.667 CB 1.154 18 residues pruned to eliminate duplicates Z: 11 18.799 1.830 0.920 0.885 1.000 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 20 12.343 1.733 0.842 0.550 0.895 0.474 CB 0.944 20 residues pruned to eliminate duplicates Z: 15 10.789 1.746 0.564 0.510 0.857 0.500 CB 1.220 15 residues pruned to eliminate duplicates Z: 14 16.373 1.737 0.951 0.803 1.000 0.308 CB 1.028 14 residues pruned to eliminate duplicates Z: 13 19.838 1.847 1.109 0.666 0.917 0.500 CB 1.375 13 residues pruned to eliminate duplicates Z: 24 18.904 1.964 0.464 0.548 0.913 0.696 CB 1.434 24 residues pruned to eliminate duplicates Z: 7 4.361 1.482 0.366 0.367 1.000 0.667 CB 1.014 7 residues pruned to eliminate duplicates Z: 17 7.600 1.967 0.268 0.424 0.688 0.438 CB 1.198 17 residues pruned to eliminate duplicates Z: 11 10.880 2.051 0.284 0.625 0.900 0.700 CB 1.290 11 residues pruned to eliminate duplicates Z: 11 11.481 2.071 0.360 0.613 0.900 0.700 CB 1.286 11 residues pruned to eliminate duplicates Z: 9 9.883 2.136 0.141 0.661 0.875 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 18 10.543 1.939 0.275 0.480 0.882 0.765 CB 1.197 18 residues pruned to eliminate duplicates Z: 11 10.653 2.187 0.162 0.654 0.800 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 22 17.582 2.052 0.336 0.607 0.857 0.810 CB 1.474 22 residues pruned to eliminate duplicates Z: 26 14.124 1.913 0.326 0.447 0.920 0.760 CB 1.278 26 residues pruned to eliminate duplicates Z: 17 11.346 2.063 0.259 0.468 0.875 0.562 CB 1.289 17 residues pruned to eliminate duplicates Z: 32 13.296 2.007 0.153 0.404 0.871 0.452 CB 1.310 32 residues pruned to eliminate duplicates Z: 26 13.697 1.975 0.279 0.446 0.880 0.600 CB 1.302 26 residues pruned to eliminate duplicates Z: 13 4.772 1.612 0.290 0.247 0.750 0.167 N 1.182 13 residues pruned to eliminate duplicates Z: 15 10.683 1.871 0.407 0.466 0.786 0.286 CB 1.429 15 residues pruned to eliminate duplicates Z: 26 13.403 1.977 0.276 0.460 0.800 0.440 CB 1.384 26 residues pruned to eliminate duplicates Z: 9 9.255 1.945 0.342 0.472 0.875 0.250 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 7.815 1.992 0.227 0.471 0.857 0.143 CB 1.451 8 residues pruned to eliminate duplicates Z: 21 11.322 1.891 0.414 0.487 0.750 0.300 CB 1.279 22 residues pruned to eliminate duplicates 6 1.771 1.390 0.479 0.100 0.800 0.000 CB 0.802 ? Z: 15 12.971 1.754 0.360 0.696 1.000 0.857 CB 1.215 21 residues pruned to eliminate duplicates Z: 8 5.419 1.814 1.106 0.439 0.571 0.286 O 1.000 8 residues pruned to eliminate duplicates Z: 38 12.825 1.935 0.197 0.447 0.784 0.405 CB 1.226 38 residues pruned to eliminate duplicates Z: 8 13.850 2.165 0.684 0.431 0.857 0.571 O 1.799 8 residues pruned to eliminate duplicates Z: 15 15.272 2.068 0.347 0.516 0.857 0.500 CB 1.682 15 residues pruned to eliminate duplicates Z: 12 26.012 2.061 0.785 0.745 1.000 0.455 CB 1.711 14 residues pruned to eliminate duplicates Z: 12 19.091 2.012 0.859 0.751 0.818 0.545 CB 1.503 12 residues pruned to eliminate duplicates Z: 14 21.449 1.956 0.733 0.695 0.923 0.462 CB 1.591 13 residues pruned to eliminate duplicates Z: 12 13.292 1.924 0.628 0.550 0.818 0.364 CB 1.489 12 residues pruned to eliminate duplicates Z: 8 8.615 1.726 0.558 0.675 0.857 0.429 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 9.599 1.552 0.690 0.794 0.857 0.571 N 1.248 7 residues pruned to eliminate duplicates Z: 13 21.753 1.965 0.631 0.746 0.917 0.583 CB 1.715 14 residues pruned to eliminate duplicates Z: 15 22.930 1.854 0.949 0.796 0.929 0.357 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 11.462 1.890 0.611 0.520 0.714 0.429 N 1.382 15 residues pruned to eliminate duplicates Z: 7 3.609 1.619 0.353 0.308 0.667 0.333 CB 1.249 Z: 8 4.614 2.091 -0.086 0.856 1.000 1.000 CB 0.673 8 residues pruned to eliminate duplicates Z: 7 5.552 2.090 -0.079 0.719 0.833 0.667 CB 1.160 8 residues pruned to eliminate duplicates Z: 8 5.207 2.092 0.048 0.831 0.857 0.857 CB 0.787 8 residues pruned to eliminate duplicates Z: 8 7.353 2.141 0.095 0.813 1.000 1.000 CB 0.903 9 residues pruned to eliminate duplicates Z: 8 7.006 2.163 0.095 0.782 1.000 0.857 CB 0.872 8 residues pruned to eliminate duplicates Z: 10 6.009 1.910 0.349 0.587 0.889 0.556 CB 0.805 7 residues pruned to eliminate duplicates Z: 10 6.957 1.927 0.565 0.630 0.889 0.667 CB 0.766 10 residues pruned to eliminate duplicates Z: 7 7.574 2.170 0.309 0.849 1.000 0.833 CB 0.807 7 residues pruned to eliminate duplicates Z: 8 10.319 2.147 0.502 0.860 1.000 1.000 CB 0.889 10 residues pruned to eliminate duplicates 6 1.985 1.322 0.148 0.331 1.000 0.400 N 0.704 ? 277 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 15 D: 8 E: 9 F: 16 G: 12 H: 14 I: 10 J: 15 K: 11 L: 11 M: 15 N: 25 O: 12 P: 14 Q: 39 R: 30 CC for partial structure against native data = 20.10 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.517, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.606, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.675, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2646 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 500 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.932 2.020 0.522 0.759 1.000 0.889 CA 1.631 B: 12 14.292 1.925 0.382 0.889 1.000 0.909 CB 1.166 C: 12 15.809 1.914 0.352 0.897 1.000 0.818 CB 1.319 D: 12 21.616 2.060 0.856 0.786 0.909 0.545 CB 1.457 10 residues pruned to eliminate duplicates E: 7 7.490 1.809 0.474 0.641 1.000 0.833 CB 1.004 F: 10 13.231 2.034 0.135 0.909 1.000 1.000 CB 1.355 10 residues pruned to eliminate duplicates G: 21 15.785 2.012 0.298 0.513 0.900 0.750 CB 1.482 H: 9 13.334 2.075 0.374 0.714 0.875 0.625 O 1.557 I: 17 12.012 1.966 0.391 0.446 0.812 0.500 CB 1.429 14 residues pruned to eliminate duplicates J: 14 15.304 1.864 0.526 0.793 0.923 0.615 CB 1.251 12 residues pruned to eliminate duplicates K: 10 6.999 1.687 0.152 0.425 0.889 0.444 CA 1.461 L: 12 14.660 1.839 0.442 0.890 0.909 0.818 CB 1.319 12 residues pruned to eliminate duplicates M: 6 13.923 2.085 0.436 0.850 1.000 1.000 CB 1.541 6 residues pruned to eliminate duplicates N: 10 8.529 1.896 0.364 0.877 1.000 0.889 CB 0.799 10 residues pruned to eliminate duplicates O: 12 10.934 2.013 0.428 0.790 0.636 0.545 N 1.397 11 residues pruned to eliminate duplicates P: 12 11.260 1.779 0.071 0.807 1.000 0.909 N 1.363 Q: 12 16.747 2.041 0.455 0.799 1.000 0.636 CB 1.309 12 residues pruned to eliminate duplicates R: 11 7.923 1.715 0.090 0.464 1.000 0.700 CB 1.390 11 residues pruned to eliminate duplicates S: 13 18.111 2.049 0.572 0.815 0.917 0.583 CB 1.346 13 residues pruned to eliminate duplicates T: 10 11.360 1.811 0.237 0.879 1.000 0.778 CB 1.226 U: 15 14.507 1.865 0.525 0.731 0.929 0.714 CB 1.191 15 residues pruned to eliminate duplicates V: 13 11.658 1.889 0.660 0.832 0.917 0.583 CB 0.879 13 residues pruned to eliminate duplicates W: 8 8.567 1.666 0.442 0.803 0.857 0.571 CB 1.207 X: 8 6.839 1.745 0.208 0.498 1.000 0.857 CB 1.229 7 residues pruned to eliminate duplicates Y: 11 4.803 1.780 0.244 0.293 0.700 0.200 CB 1.236 Z: 14 14.257 1.823 0.470 0.823 0.846 0.462 CB 1.319 14 residues pruned to eliminate duplicates Z: 8 3.522 1.861 0.125 0.800 0.857 0.571 CB 0.571 Z: 14 10.600 2.007 0.306 0.481 0.846 0.615 CB 1.351 15 residues pruned to eliminate duplicates Z: 11 13.267 1.999 0.280 0.675 0.900 0.800 CB 1.551 11 residues pruned to eliminate duplicates Z: 9 7.057 1.775 0.087 0.606 0.875 0.375 N 1.337 Z: 13 13.877 1.858 0.129 0.820 1.000 0.583 CB 1.447 10 residues pruned to eliminate duplicates Z: 12 11.204 2.033 0.180 0.575 1.000 0.545 N 1.310 12 residues pruned to eliminate duplicates Z: 10 8.491 1.845 0.038 0.826 0.889 0.778 CB 1.254 10 residues pruned to eliminate duplicates Z: 14 17.943 1.907 0.628 0.817 1.000 0.769 CB 1.217 Z: 14 9.458 1.855 0.264 0.419 1.000 0.308 CB 1.217 Z: 10 11.340 1.748 0.509 0.860 1.000 0.778 CB 1.053 10 residues pruned to eliminate duplicates Z: 14 14.719 1.821 0.667 0.885 0.923 0.846 CB 1.053 14 residues pruned to eliminate duplicates Z: 13 14.982 1.895 0.930 0.864 0.917 0.917 CB 0.946 Z: 12 11.702 1.879 0.701 0.809 0.818 0.636 CB 1.030 12 residues pruned to eliminate duplicates Z: 10 11.698 1.747 0.613 0.828 1.000 0.667 CB 1.042 Z: 7 9.392 1.757 0.635 0.508 1.000 0.833 CA 1.324 Z: 15 12.849 1.822 0.574 0.605 0.857 0.286 CB 1.264 10 residues pruned to eliminate duplicates Z: 24 11.229 1.940 0.279 0.515 0.783 0.652 CB 1.189 24 residues pruned to eliminate duplicates Z: 7 7.315 1.756 0.813 0.508 0.667 0.667 CB 1.396 Z: 11 12.900 2.085 0.480 0.682 0.800 0.800 CB 1.398 12 residues pruned to eliminate duplicates Z: 8 8.874 2.040 0.455 0.813 1.000 0.857 CB 0.861 8 residues pruned to eliminate duplicates Z: 8 3.231 1.629 0.188 0.333 0.857 0.429 CB 0.884 8 residues pruned to eliminate duplicates Z: 6 11.074 1.930 0.304 0.651 1.000 0.400 O 1.708 6 residues pruned to eliminate duplicates Z: 8 6.719 1.909 0.644 0.850 0.857 0.571 CB 0.699 8 residues pruned to eliminate duplicates Z: 6 4.649 1.894 0.493 0.487 0.600 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 13 14.290 1.881 0.493 0.767 0.917 0.750 N 1.265 13 residues pruned to eliminate duplicates Z: 11 7.977 1.626 0.382 0.712 0.800 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 20.078 1.943 0.627 0.856 1.000 0.875 CB 1.657 10 residues pruned to eliminate duplicates Z: 7 5.334 1.716 0.105 0.525 1.000 0.833 CB 1.121 7 residues pruned to eliminate duplicates Z: 12 20.139 2.091 0.645 0.829 0.909 0.636 CB 1.461 12 residues pruned to eliminate duplicates Z: 13 13.664 1.617 0.480 0.849 1.000 0.833 N 1.221 Z: 8 7.077 1.644 0.435 0.634 0.857 0.571 N 1.166 Z: 9 16.697 1.853 0.741 0.835 1.000 0.875 CB 1.371 9 residues pruned to eliminate duplicates Z: 12 11.896 1.862 0.632 0.829 1.000 0.818 CB 0.888 12 residues pruned to eliminate duplicates Z: 6 2.536 1.339 0.011 0.429 1.000 0.600 CB 0.902 Z: 9 8.867 1.796 0.478 0.378 0.875 0.625 N 1.537 9 residues pruned to eliminate duplicates Z: 11 9.456 1.940 0.023 0.869 1.000 1.000 CB 1.101 11 residues pruned to eliminate duplicates Z: 6 2.645 1.614 0.157 0.413 0.600 0.400 O 1.156 Z: 11 8.571 1.925 0.325 0.809 1.000 0.700 CB 0.812 Z: 7 5.771 1.774 0.175 0.758 1.000 0.667 CB 0.899 Z: 11 11.878 1.887 0.671 0.853 1.000 0.800 CB 0.880 11 residues pruned to eliminate duplicates Z: 10 11.401 1.879 0.533 0.654 0.778 0.556 N 1.470 10 residues pruned to eliminate duplicates Z: 7 5.052 1.737 0.313 0.427 0.833 0.000 N 1.170 7 residues pruned to eliminate duplicates Z: 10 10.325 1.882 0.553 0.816 1.000 0.778 CB 0.895 10 residues pruned to eliminate duplicates Z: 12 13.650 1.659 0.661 0.851 0.909 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 14 17.520 1.899 0.873 0.810 0.846 0.769 CB 1.233 17 residues pruned to eliminate duplicates Z: 7 4.819 1.858 -0.318 0.558 1.000 0.667 CB 1.468 Z: 11 8.144 1.901 0.404 0.465 0.800 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 2.501 1.674 0.280 0.401 0.800 0.600 N 0.724 Z: 6 5.409 1.978 0.542 0.493 0.800 0.800 CB 0.998 Z: 6 4.683 1.600 0.241 0.430 1.000 0.400 CB 1.134 Z: 8 5.654 1.675 -0.076 0.512 1.000 0.857 CB 1.364 Z: 7 5.221 1.909 0.086 0.731 1.000 0.833 CB 0.835 7 residues pruned to eliminate duplicates Z: 14 5.987 1.633 0.565 0.849 0.923 0.692 CB 0.522 Z: 9 9.283 1.574 0.349 0.860 0.875 0.625 CB 1.299 Z: 8 5.651 2.000 0.049 0.692 0.857 0.857 CB 0.996 8 residues pruned to eliminate duplicates Z: 7 6.836 1.617 0.495 0.694 0.833 0.333 N 1.161 7 residues pruned to eliminate duplicates Z: 10 11.305 1.795 0.475 0.878 1.000 0.889 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 4.063 1.915 0.358 0.711 0.778 0.556 CB 0.553 10 residues pruned to eliminate duplicates Z: 11 8.438 1.717 0.571 0.362 0.800 0.400 CB 1.434 19 residues pruned to eliminate duplicates Z: 9 8.363 1.839 0.233 0.839 0.875 0.375 N 1.113 9 residues pruned to eliminate duplicates Z: 13 8.781 2.016 0.048 0.562 0.833 0.583 CB 1.356 13 residues pruned to eliminate duplicates Z: 10 14.587 1.949 0.314 0.847 1.000 0.889 CB 1.410 9 residues pruned to eliminate duplicates Z: 8 2.150 1.228 0.732 0.276 0.714 0.286 O 0.689 Z: 15 15.556 1.772 0.977 0.902 0.929 0.714 CB 0.912 14 residues pruned to eliminate duplicates Z: 6 7.682 1.934 0.190 0.781 1.000 0.800 CB 1.165 Z: 12 4.805 1.577 0.291 0.382 0.636 0.273 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 6.125 1.788 0.201 0.719 1.000 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 10 8.870 1.732 0.177 0.820 0.889 0.778 CB 1.236 Z: 6 6.123 1.898 -0.187 0.849 1.000 0.800 CB 1.315 6 residues pruned to eliminate duplicates Z: 10 11.333 1.804 0.189 0.783 1.000 0.667 CB 1.372 9 residues pruned to eliminate duplicates Z: 10 11.353 1.805 0.113 0.833 1.000 0.778 CB 1.413 10 residues pruned to eliminate duplicates Z: 10 11.336 1.780 0.263 0.832 1.000 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 13 7.590 1.806 0.156 0.761 0.833 0.750 CB 0.999 13 residues pruned to eliminate duplicates Z: 11 11.151 1.953 0.254 0.726 0.800 0.700 N 1.468 11 residues pruned to eliminate duplicates Z: 11 19.327 1.950 1.053 0.888 1.000 0.800 CB 1.099 12 residues pruned to eliminate duplicates Z: 8 12.387 1.728 0.431 0.876 1.000 0.571 N 1.376 8 residues pruned to eliminate duplicates Z: 12 16.895 1.834 0.831 0.744 0.909 0.455 CB 1.341 12 residues pruned to eliminate duplicates Z: 9 12.449 1.836 0.713 0.847 0.875 0.625 CB 1.186 8 residues pruned to eliminate duplicates 6 1.126 1.279 0.137 0.814 0.800 0.600 CB 0.329 ? Z: 8 15.637 1.926 0.782 0.907 1.000 1.000 CB 1.224 Z: 9 4.360 1.554 0.180 0.408 0.875 0.250 CB 1.059 Z: 6 5.460 1.655 0.173 0.857 1.000 1.000 CB 0.927 6 residues pruned to eliminate duplicates Z: 7 2.952 1.232 0.352 0.722 0.833 0.500 CB 0.710 Z: 9 14.927 2.075 0.333 0.800 1.000 0.625 CB 1.467 9 residues pruned to eliminate duplicates Z: 22 12.513 1.929 0.196 0.442 0.857 0.619 CB 1.466 22 residues pruned to eliminate duplicates Z: 6 4.331 2.033 0.321 0.568 0.600 0.400 N 1.125 Z: 8 10.434 1.756 0.427 0.730 1.000 0.857 CA 1.279 8 residues pruned to eliminate duplicates Z: 9 10.740 1.848 0.780 0.794 0.875 0.625 CB 1.020 6 residues pruned to eliminate duplicates Z: 9 7.126 1.748 0.057 0.762 1.000 0.250 CB 1.081 9 residues pruned to eliminate duplicates Z: 8 3.170 1.526 0.522 0.336 0.714 0.571 CB 0.864 Z: 6 12.339 2.065 0.432 0.648 1.000 0.800 CA 1.626 6 residues pruned to eliminate duplicates Z: 10 11.665 1.912 0.589 0.783 0.778 0.556 N 1.283 18 residues pruned to eliminate duplicates Z: 9 9.575 1.638 0.698 0.779 0.875 0.625 CB 1.088 9 residues pruned to eliminate duplicates Z: 16 2.752 1.488 0.202 0.216 0.667 0.333 CB 0.832 Z: 9 6.072 1.629 0.091 0.815 0.875 0.625 CB 1.050 Z: 10 16.109 1.909 0.984 0.820 1.000 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 13 12.860 1.856 0.524 0.637 0.833 0.583 CB 1.385 12 residues pruned to eliminate duplicates Z: 14 10.844 1.820 0.275 0.801 0.923 0.538 CB 1.079 14 residues pruned to eliminate duplicates Z: 8 7.300 1.525 1.073 0.741 0.714 0.571 CB 0.984 8 residues pruned to eliminate duplicates Z: 6 3.479 1.578 0.541 0.485 0.800 0.600 CB 0.812 6 residues pruned to eliminate duplicates Z: 7 9.691 1.774 1.253 0.399 0.833 0.333 N 1.322 6 residues pruned to eliminate duplicates Z: 8 3.987 1.645 0.426 0.472 0.571 0.286 CB 1.156 Z: 7 2.904 1.580 -0.158 0.432 0.833 0.500 CB 1.147 4 residues pruned to eliminate duplicates Z: 7 4.407 1.923 0.240 0.244 0.667 0.500 CB 1.520 7 residues pruned to eliminate duplicates Z: 6 3.329 1.677 0.626 0.364 0.600 0.400 N 1.053 Z: 14 10.875 1.835 0.072 0.838 0.923 0.846 CB 1.242 13 residues pruned to eliminate duplicates Z: 6 4.072 1.851 0.191 0.470 0.600 0.200 CB 1.419 Z: 6 3.503 1.333 0.509 0.402 0.800 0.800 N 1.079 Z: 13 5.297 1.843 0.148 0.432 0.833 0.583 CB 0.931 6 residues pruned to eliminate duplicates Z: 11 4.380 1.827 0.147 0.530 0.500 0.400 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 2.684 1.432 0.261 0.209 0.750 0.375 CA 0.988 9 residues pruned to eliminate duplicates Z: 8 5.704 1.591 0.543 0.610 0.714 0.714 CA 1.107 7 residues pruned to eliminate duplicates Z: 9 11.159 1.623 0.520 0.854 1.000 0.750 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 12.227 1.931 0.375 0.849 1.000 0.667 CB 1.138 10 residues pruned to eliminate duplicates Z: 15 7.397 1.875 0.640 0.590 0.571 0.429 N 1.032 24 residues pruned to eliminate duplicates Z: 10 17.371 1.836 0.804 0.835 1.000 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 11 3.474 1.681 0.512 0.348 0.700 0.200 CB 0.729 6 residues pruned to eliminate duplicates Z: 11 6.464 1.720 0.076 0.498 0.800 0.600 CA 1.383 12 residues pruned to eliminate duplicates Z: 11 7.756 1.775 0.015 0.833 1.000 0.600 CB 1.021 11 residues pruned to eliminate duplicates 6 1.785 1.459 0.305 0.298 0.600 0.200 CB 0.875 ? 6 1.368 1.427 0.207 0.483 0.800 0.600 CB 0.452 ? Z: 8 8.348 1.633 0.381 0.694 0.857 0.714 CB 1.367 8 residues pruned to eliminate duplicates Z: 11 16.132 2.043 0.375 0.621 0.900 0.500 O 1.801 11 residues pruned to eliminate duplicates Z: 6 5.365 1.756 0.028 0.854 1.000 1.000 N 0.982 Z: 8 3.604 1.373 0.259 0.515 0.714 0.429 O 1.087 Z: 6 2.526 1.354 0.153 0.292 0.800 0.400 CA 1.141 Z: 7 11.665 1.663 0.755 0.867 1.000 1.000 CB 1.193 Z: 16 13.184 2.016 0.271 0.481 1.000 0.600 CB 1.354 16 residues pruned to eliminate duplicates Z: 6 2.342 1.372 0.099 0.445 0.800 0.800 CB 0.919 Z: 11 11.598 1.962 0.268 0.858 0.900 0.800 CB 1.206 11 residues pruned to eliminate duplicates Z: 15 15.855 1.756 0.717 0.851 1.000 0.929 CB 1.041 15 residues pruned to eliminate duplicates Z: 9 5.313 1.694 0.213 0.479 0.750 0.375 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 2.774 1.302 0.399 0.757 0.600 0.400 N 0.904 6 residues pruned to eliminate duplicates Z: 9 7.417 1.817 0.194 0.442 0.875 0.625 CA 1.467 Z: 16 16.235 1.709 0.972 0.875 0.933 0.867 CB 0.969 16 residues pruned to eliminate duplicates Z: 13 6.066 1.703 0.278 0.573 1.000 0.750 CB 0.750 8 residues pruned to eliminate duplicates Z: 6 2.467 1.459 0.451 0.331 0.600 0.600 CB 1.045 Z: 11 5.869 1.854 0.145 0.463 0.700 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 14 20.384 1.885 0.665 0.807 1.000 0.692 CB 1.378 13 residues pruned to eliminate duplicates Z: 8 7.284 1.637 0.278 0.780 1.000 0.571 CB 1.028 8 residues pruned to eliminate duplicates Z: 7 3.881 1.221 0.697 0.543 1.000 0.667 CB 0.733 Z: 7 4.877 1.855 0.136 0.816 1.000 1.000 CB 0.718 7 residues pruned to eliminate duplicates Z: 7 3.521 1.228 0.403 0.546 1.000 0.667 N 0.797 Z: 13 9.612 1.516 0.702 0.693 0.750 0.500 CB 1.201 8 residues pruned to eliminate duplicates Z: 6 2.669 1.664 0.395 0.347 0.600 0.400 N 1.012 Z: 12 11.432 1.619 0.422 0.757 0.909 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 34 14.837 1.950 0.211 0.529 0.848 0.667 CB 1.253 33 residues pruned to eliminate duplicates Z: 8 7.846 1.773 0.446 0.600 0.857 0.714 CB 1.226 Z: 9 3.292 1.672 0.275 0.438 0.875 0.375 CB 0.665 Z: 8 4.761 1.392 0.767 0.354 0.714 0.286 O 1.200 6 1.675 1.459 -0.072 0.275 0.800 0.400 CB 0.892 ? Z: 10 7.441 1.753 0.538 0.454 0.889 0.667 CA 1.085 10 residues pruned to eliminate duplicates Z: 14 12.036 1.830 0.450 0.679 0.923 0.769 CB 1.156 14 residues pruned to eliminate duplicates Z: 6 2.621 1.282 0.044 0.425 1.000 0.600 CA 0.946 Z: 9 3.263 1.510 0.803 0.238 0.625 0.375 CB 0.919 Z: 9 8.062 1.576 0.205 0.748 0.875 0.375 O 1.375 9 residues pruned to eliminate duplicates Z: 6 2.042 1.336 0.149 0.449 0.800 0.800 CB 0.783 Z: 7 2.563 1.729 0.305 0.313 0.667 0.500 CB 0.856 7 residues pruned to eliminate duplicates Z: 10 16.842 1.921 0.557 0.705 1.000 0.889 CB 1.557 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 4.931 1.466 0.775 0.500 0.700 0.400 CB 0.856 7 residues pruned to eliminate duplicates Z: 10 8.065 1.491 0.613 0.714 1.000 0.667 CB 0.921 10 residues pruned to eliminate duplicates Z: 7 6.128 1.514 0.870 0.515 0.833 0.667 CB 1.045 Z: 6 6.054 1.434 0.691 0.763 0.800 0.600 N 1.106 16 residues pruned to eliminate duplicates Z: 9 10.004 1.455 0.691 0.781 0.875 0.750 CA 1.282 7 residues pruned to eliminate duplicates Z: 6 8.430 1.686 0.593 0.807 0.800 0.800 O 1.343 6 residues pruned to eliminate duplicates Z: 8 12.480 1.736 0.357 0.876 1.000 0.857 CB 1.455 8 residues pruned to eliminate duplicates Z: 13 9.069 1.479 0.364 0.651 1.000 0.667 CA 1.128 10 residues pruned to eliminate duplicates Z: 13 12.225 1.459 0.691 0.864 0.917 0.750 N 1.144 13 residues pruned to eliminate duplicates Z: 12 12.338 1.376 0.702 0.897 1.000 0.909 CB 1.137 12 residues pruned to eliminate duplicates Z: 12 12.980 1.419 0.881 0.904 1.000 0.818 CB 1.044 12 residues pruned to eliminate duplicates Z: 15 20.827 1.975 0.361 0.819 1.000 0.500 CB 1.570 13 residues pruned to eliminate duplicates Z: 15 21.660 1.959 0.515 0.838 1.000 0.714 CB 1.458 15 residues pruned to eliminate duplicates Z: 15 19.395 1.921 0.524 0.776 0.929 0.571 N 1.495 15 residues pruned to eliminate duplicates Z: 16 15.847 1.825 0.478 0.645 1.000 0.533 CB 1.324 16 residues pruned to eliminate duplicates Z: 15 13.048 2.021 0.430 0.657 0.714 0.500 CB 1.459 15 residues pruned to eliminate duplicates Z: 14 12.273 1.866 0.443 0.727 0.846 0.769 CB 1.217 14 residues pruned to eliminate duplicates Z: 11 12.496 1.993 0.489 0.683 0.800 0.600 CB 1.407 11 residues pruned to eliminate duplicates Z: 15 13.348 2.051 0.255 0.645 0.786 0.643 CB 1.540 15 residues pruned to eliminate duplicates Z: 16 11.771 1.997 0.200 0.550 0.800 0.333 CB 1.510 16 residues pruned to eliminate duplicates Z: 14 14.772 1.978 0.277 0.701 0.846 0.615 N 1.596 14 residues pruned to eliminate duplicates Z: 8 7.450 1.731 0.649 0.540 0.857 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 13 9.485 1.975 0.479 0.590 0.667 0.417 N 1.290 13 residues pruned to eliminate duplicates Z: 13 13.556 1.852 0.747 0.730 0.667 0.500 CB 1.476 12 residues pruned to eliminate duplicates Z: 6 5.348 1.680 0.324 0.479 0.800 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 10 7.869 1.775 0.228 0.426 0.889 0.444 CB 1.462 10 residues pruned to eliminate duplicates Z: 9 11.003 1.787 0.349 0.483 1.000 0.625 CA 1.642 10 residues pruned to eliminate duplicates Z: 13 13.022 1.678 0.449 0.814 1.000 0.583 CB 1.177 13 residues pruned to eliminate duplicates Z: 12 6.894 1.643 0.251 0.736 0.909 0.636 CB 0.900 12 residues pruned to eliminate duplicates Z: 11 9.928 1.821 0.214 0.759 0.900 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 9 9.605 1.771 0.438 0.598 0.875 0.375 N 1.388 9 residues pruned to eliminate duplicates Z: 9 5.712 1.765 0.295 0.575 0.750 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 11.046 2.026 0.445 0.817 1.000 0.600 CB 1.281 6 residues pruned to eliminate duplicates Z: 9 14.055 1.768 0.789 0.796 0.875 0.750 CB 1.385 8 residues pruned to eliminate duplicates Z: 12 12.042 1.761 0.405 0.873 0.909 0.727 CB 1.176 13 residues pruned to eliminate duplicates Z: 13 10.934 1.738 0.373 0.803 0.917 0.583 CB 1.108 13 residues pruned to eliminate duplicates Z: 13 6.168 1.604 0.233 0.515 0.833 0.500 CB 1.065 6 residues pruned to eliminate duplicates Z: 12 16.408 1.927 0.464 0.854 1.000 0.727 CB 1.295 12 residues pruned to eliminate duplicates Z: 7 9.742 2.054 0.469 0.754 1.000 0.667 CB 1.051 6 residues pruned to eliminate duplicates Z: 12 17.460 1.917 0.929 0.824 1.000 0.636 CB 1.076 13 residues pruned to eliminate duplicates Z: 13 16.755 1.888 0.666 0.840 1.000 0.667 CB 1.147 13 residues pruned to eliminate duplicates Z: 13 13.214 1.884 0.657 0.766 0.917 0.667 CB 1.053 13 residues pruned to eliminate duplicates Z: 12 17.997 1.983 0.750 0.764 0.909 0.818 CB 1.360 12 residues pruned to eliminate duplicates Z: 12 16.042 2.026 0.633 0.857 1.000 1.000 CB 1.078 12 residues pruned to eliminate duplicates Z: 10 14.253 1.983 0.871 0.786 0.778 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 5.985 1.772 1.096 0.702 0.625 0.500 CB 0.758 9 residues pruned to eliminate duplicates Z: 13 16.442 1.901 0.742 0.803 1.000 0.583 CB 1.100 12 residues pruned to eliminate duplicates Z: 13 6.012 1.573 0.157 0.634 0.833 0.583 CB 1.009 Z: 7 7.877 1.857 -0.019 0.857 1.000 1.000 CB 1.301 7 residues pruned to eliminate duplicates Z: 11 6.410 1.752 0.212 0.589 0.800 0.700 CB 1.096 11 residues pruned to eliminate duplicates Z: 12 8.565 1.787 0.454 0.642 0.636 0.455 CB 1.367 25 residues pruned to eliminate duplicates Z: 6 5.423 1.952 -0.066 0.735 0.800 0.400 N 1.346 6 residues pruned to eliminate duplicates Z: 9 8.757 1.903 0.178 0.642 0.875 0.500 N 1.381 9 residues pruned to eliminate duplicates Z: 11 9.283 1.747 0.565 0.638 0.800 0.300 N 1.179 11 residues pruned to eliminate duplicates Z: 9 12.493 1.924 0.376 0.644 1.000 0.625 CB 1.458 16 residues pruned to eliminate duplicates Z: 11 12.777 1.806 0.432 0.759 0.900 0.600 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 12.870 1.848 0.513 0.776 0.889 0.667 N 1.353 10 residues pruned to eliminate duplicates Z: 10 9.368 1.703 0.219 0.771 1.000 0.778 N 1.184 10 residues pruned to eliminate duplicates Z: 13 9.685 1.643 0.271 0.786 1.000 0.667 CB 1.041 11 residues pruned to eliminate duplicates Z: 10 21.537 2.033 0.691 0.802 1.000 0.667 CB 1.603 10 residues pruned to eliminate duplicates Z: 9 16.583 2.012 0.694 0.769 0.875 0.625 CB 1.550 9 residues pruned to eliminate duplicates Z: 12 11.020 1.887 0.344 0.618 0.909 0.455 CB 1.289 12 residues pruned to eliminate duplicates Z: 8 14.922 1.990 0.976 0.677 0.857 0.571 CB 1.421 8 residues pruned to eliminate duplicates Z: 11 10.838 1.899 0.440 0.488 0.900 0.300 CB 1.410 11 residues pruned to eliminate duplicates Z: 8 11.990 2.010 0.655 0.580 0.857 0.286 N 1.472 8 residues pruned to eliminate duplicates Z: 8 12.213 2.004 0.723 0.693 0.714 0.571 CB 1.569 8 residues pruned to eliminate duplicates Z: 10 15.955 2.002 0.678 0.775 0.778 0.556 CB 1.596 10 residues pruned to eliminate duplicates Z: 10 8.733 1.688 0.356 0.748 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 8 4.039 1.892 0.623 0.329 0.714 0.286 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 6.176 1.942 0.308 0.565 0.667 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 10 6.593 1.645 0.501 0.475 0.778 0.667 CB 1.175 10 residues pruned to eliminate duplicates Z: 9 13.771 1.878 0.669 0.648 1.000 0.625 CB 1.352 10 residues pruned to eliminate duplicates Z: 11 15.690 1.906 0.657 0.747 0.900 0.700 CB 1.399 11 residues pruned to eliminate duplicates Z: 12 18.068 1.926 0.382 0.860 1.000 0.818 CB 1.505 11 residues pruned to eliminate duplicates Z: 15 16.801 1.869 0.280 0.894 1.000 0.786 CB 1.347 14 residues pruned to eliminate duplicates Z: 15 17.420 1.833 0.409 0.887 1.000 0.857 CB 1.300 15 residues pruned to eliminate duplicates Z: 13 16.844 1.954 0.398 0.884 0.917 0.917 CB 1.402 15 residues pruned to eliminate duplicates Z: 12 18.173 1.969 0.385 0.909 1.000 1.000 CB 1.426 12 residues pruned to eliminate duplicates Z: 12 13.240 1.785 0.730 0.563 0.818 0.636 CA 1.486 12 residues pruned to eliminate duplicates Z: 6 6.810 2.075 0.409 0.384 0.800 0.600 CA 1.473 6 residues pruned to eliminate duplicates Z: 9 8.247 1.685 0.212 0.850 1.000 0.750 CB 1.057 9 residues pruned to eliminate duplicates Z: 11 8.275 1.692 0.706 0.438 0.900 0.700 CB 1.074 11 residues pruned to eliminate duplicates Z: 11 8.398 1.723 0.598 0.470 0.800 0.600 CB 1.243 11 residues pruned to eliminate duplicates Z: 8 5.265 1.784 0.440 0.374 0.857 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 9 5.505 1.743 0.654 0.423 0.750 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 7 9.054 1.782 0.318 0.848 1.000 0.667 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 13.508 1.695 0.704 0.886 1.000 0.500 CB 1.193 14 residues pruned to eliminate duplicates Z: 9 10.345 1.551 0.482 0.850 1.000 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 7 14.968 2.121 0.417 0.792 1.000 0.833 N 1.574 8 residues pruned to eliminate duplicates Z: 10 11.652 1.853 0.297 0.810 1.000 0.556 CB 1.234 10 residues pruned to eliminate duplicates Z: 11 9.788 1.749 0.389 0.701 0.900 0.600 N 1.179 9 residues pruned to eliminate duplicates Z: 11 13.501 1.824 0.538 0.771 1.000 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 7.961 1.659 0.044 0.532 1.000 0.455 CB 1.343 12 residues pruned to eliminate duplicates Z: 13 9.773 1.822 0.181 0.688 0.833 0.583 CB 1.324 13 residues pruned to eliminate duplicates Z: 9 13.218 2.014 0.618 0.778 0.875 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 11 11.585 1.805 0.418 0.759 0.800 0.500 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 9.330 1.666 0.710 0.687 0.727 0.455 CB 1.144 12 residues pruned to eliminate duplicates Z: 12 9.574 1.972 0.333 0.489 0.818 0.364 CB 1.358 12 residues pruned to eliminate duplicates Z: 15 18.798 2.116 0.385 0.686 0.929 0.571 CB 1.556 15 residues pruned to eliminate duplicates Z: 15 18.366 2.092 0.509 0.656 0.857 0.714 CB 1.569 15 residues pruned to eliminate duplicates Z: 17 18.000 1.992 0.532 0.634 0.875 0.625 CB 1.486 17 residues pruned to eliminate duplicates Z: 20 13.686 1.871 0.484 0.512 0.842 0.579 CB 1.327 20 residues pruned to eliminate duplicates Z: 17 16.250 1.966 0.528 0.572 0.875 0.625 CB 1.442 16 residues pruned to eliminate duplicates Z: 12 15.179 1.956 0.423 0.779 0.909 0.727 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 16.018 1.912 0.573 0.642 1.000 0.700 N 1.475 11 residues pruned to eliminate duplicates Z: 12 13.133 1.939 0.681 0.542 0.818 0.636 N 1.426 12 residues pruned to eliminate duplicates Z: 15 13.064 1.789 0.673 0.524 0.857 0.429 CB 1.329 15 residues pruned to eliminate duplicates Z: 13 11.311 1.899 0.580 0.523 0.750 0.417 N 1.418 13 residues pruned to eliminate duplicates Z: 10 13.630 1.891 0.739 0.690 0.889 0.667 CB 1.306 10 residues pruned to eliminate duplicates Z: 13 16.773 1.957 0.851 0.497 0.917 0.667 CB 1.464 13 residues pruned to eliminate duplicates Z: 10 6.989 1.793 0.083 0.640 1.000 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 17 8.770 1.770 0.213 0.497 0.875 0.438 CB 1.171 12 residues pruned to eliminate duplicates Z: 14 7.768 1.648 0.430 0.615 0.846 0.462 CB 0.969 9 residues pruned to eliminate duplicates Z: 6 3.321 1.914 0.111 0.405 0.600 0.200 CB 1.286 6 residues pruned to eliminate duplicates Z: 11 7.340 1.975 0.182 0.333 0.900 0.400 CB 1.325 11 residues pruned to eliminate duplicates Z: 13 6.054 1.882 0.325 0.275 0.667 0.250 CB 1.357 13 residues pruned to eliminate duplicates Z: 20 15.707 1.806 0.429 0.584 1.000 0.474 CB 1.289 24 residues pruned to eliminate duplicates Z: 13 14.189 1.734 0.463 0.794 1.000 0.583 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 8.594 1.745 0.212 0.767 0.889 0.556 CB 1.203 10 residues pruned to eliminate duplicates Z: 20 9.737 1.624 0.434 0.427 0.895 0.474 N 1.157 20 residues pruned to eliminate duplicates Z: 6 3.798 1.821 0.061 0.719 1.000 0.400 CB 0.721 6 residues pruned to eliminate duplicates Z: 19 11.001 1.856 0.281 0.587 0.833 0.500 CB 1.204 19 residues pruned to eliminate duplicates Z: 19 11.307 1.870 0.408 0.497 0.833 0.389 CB 1.218 19 residues pruned to eliminate duplicates Z: 19 9.070 1.785 0.469 0.380 0.833 0.389 CB 1.111 19 residues pruned to eliminate duplicates Z: 9 8.462 1.812 0.384 0.781 0.750 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 13 8.250 1.748 0.228 0.744 0.833 0.500 CB 1.071 12 residues pruned to eliminate duplicates 6 0.507 1.394 0.424 0.317 1.000 0.600 N 0.140 ? Z: 6 6.633 1.765 0.725 0.390 1.000 0.600 N 1.095 6 residues pruned to eliminate duplicates Z: 14 9.338 1.896 0.279 0.378 0.846 0.462 CB 1.438 14 residues pruned to eliminate duplicates Z: 14 10.781 1.896 0.408 0.334 0.923 0.462 CB 1.454 14 residues pruned to eliminate duplicates Z: 12 11.402 2.086 0.219 0.404 1.000 0.636 CB 1.496 12 residues pruned to eliminate duplicates Z: 10 10.693 1.998 0.309 0.893 1.000 0.889 CB 0.978 10 residues pruned to eliminate duplicates Z: 10 9.488 1.914 0.426 0.652 0.889 0.556 CB 1.132 10 residues pruned to eliminate duplicates Z: 14 17.666 1.944 0.749 0.828 0.923 0.615 CB 1.175 14 residues pruned to eliminate duplicates Z: 15 17.882 1.883 0.880 0.785 0.929 0.786 CB 1.131 15 residues pruned to eliminate duplicates Z: 10 13.086 1.854 0.826 0.678 0.889 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 15 15.053 1.889 0.747 0.768 0.857 0.643 CB 1.122 15 residues pruned to eliminate duplicates Z: 12 20.439 1.953 0.931 0.808 1.000 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 15 17.775 1.874 0.975 0.783 0.929 0.571 CB 1.078 15 residues pruned to eliminate duplicates Z: 14 20.295 1.926 0.902 0.849 1.000 0.769 CB 1.139 13 residues pruned to eliminate duplicates Z: 14 13.693 1.815 0.863 0.862 0.846 0.692 CB 0.974 14 residues pruned to eliminate duplicates Z: 14 13.226 1.823 0.749 0.709 0.923 0.538 CB 1.031 14 residues pruned to eliminate duplicates Z: 16 15.129 1.746 0.875 0.784 0.867 0.600 CB 1.073 16 residues pruned to eliminate duplicates Z: 42 16.241 1.844 0.251 0.503 0.829 0.585 CB 1.322 38 residues pruned to eliminate duplicates Z: 7 3.815 1.498 0.575 0.314 0.833 0.167 N 0.973 7 residues pruned to eliminate duplicates Z: 17 12.943 1.968 0.286 0.536 0.875 0.562 CB 1.411 17 residues pruned to eliminate duplicates Z: 17 12.002 1.955 0.193 0.521 0.875 0.625 CB 1.441 17 residues pruned to eliminate duplicates Z: 15 9.099 2.065 0.169 0.498 0.786 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 15 9.511 1.975 0.362 0.408 0.857 0.571 CB 1.214 15 residues pruned to eliminate duplicates Z: 40 19.044 1.913 0.409 0.521 0.821 0.564 CB 1.351 39 residues pruned to eliminate duplicates Z: 6 4.014 1.581 0.173 0.445 1.000 0.400 CB 1.024 6 residues pruned to eliminate duplicates Z: 35 16.248 1.942 0.293 0.486 0.882 0.500 CB 1.275 35 residues pruned to eliminate duplicates Z: 23 17.008 1.996 0.407 0.511 0.909 0.727 CB 1.405 23 residues pruned to eliminate duplicates Z: 20 6.452 1.699 0.226 0.318 0.842 0.368 CB 1.032 20 residues pruned to eliminate duplicates Z: 12 5.088 1.654 0.380 0.451 0.727 0.455 CB 0.972 12 residues pruned to eliminate duplicates Z: 24 15.127 1.987 0.307 0.538 0.870 0.696 CB 1.346 24 residues pruned to eliminate duplicates Z: 22 7.039 1.736 0.164 0.344 0.714 0.286 CB 1.262 22 residues pruned to eliminate duplicates Z: 39 16.666 1.898 0.381 0.477 0.895 0.579 CB 1.180 39 residues pruned to eliminate duplicates Z: 34 14.800 1.969 0.337 0.482 0.818 0.515 CB 1.218 34 residues pruned to eliminate duplicates Z: 28 16.374 1.852 0.607 0.503 0.889 0.444 CB 1.187 26 residues pruned to eliminate duplicates Z: 11 10.192 2.009 0.066 0.813 1.000 0.800 CB 1.146 11 residues pruned to eliminate duplicates Z: 9 12.552 2.165 0.111 0.874 1.000 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 13 10.529 1.833 0.273 0.693 0.917 0.583 CB 1.191 13 residues pruned to eliminate duplicates Z: 13 10.413 1.988 0.396 0.695 0.833 0.667 CB 1.088 13 residues pruned to eliminate duplicates Z: 15 14.978 1.988 0.527 0.627 1.000 0.643 CB 1.171 15 residues pruned to eliminate duplicates Z: 16 13.126 1.674 0.753 0.687 0.867 0.533 CB 1.123 16 residues pruned to eliminate duplicates Z: 15 16.158 1.966 0.980 0.628 0.929 0.500 CB 1.059 15 residues pruned to eliminate duplicates Z: 12 11.221 1.924 0.490 0.656 0.909 0.455 CB 1.123 12 residues pruned to eliminate duplicates Z: 13 11.030 1.944 0.467 0.604 0.833 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 11 10.399 1.895 0.771 0.668 1.000 0.700 CB 0.839 11 residues pruned to eliminate duplicates Z: 8 4.932 1.813 -0.026 0.470 0.857 0.286 N 1.270 8 residues pruned to eliminate duplicates Z: 7 7.630 1.869 0.120 0.584 1.000 0.333 N 1.374 7 residues pruned to eliminate duplicates Z: 6 7.545 1.858 0.158 0.518 1.000 0.400 O 1.539 6 residues pruned to eliminate duplicates Z: 10 5.912 1.720 0.171 0.408 0.778 0.333 N 1.386 10 residues pruned to eliminate duplicates Z: 21 12.431 1.732 0.323 0.689 0.900 0.500 CB 1.134 21 residues pruned to eliminate duplicates Z: 9 6.138 1.855 -0.066 0.609 1.000 0.625 CB 1.129 9 residues pruned to eliminate duplicates Z: 11 10.039 1.956 0.203 0.749 0.900 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 18 11.340 1.946 0.146 0.641 0.941 0.588 CB 1.148 11 residues pruned to eliminate duplicates Z: 12 12.114 1.808 0.458 0.760 1.000 0.545 CB 1.100 22 residues pruned to eliminate duplicates Z: 15 16.704 1.822 0.617 0.783 0.857 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 15 13.960 2.063 0.445 0.702 0.857 0.571 CB 1.215 15 residues pruned to eliminate duplicates Z: 10 11.349 2.028 0.677 0.522 0.778 0.556 N 1.400 10 residues pruned to eliminate duplicates Z: 16 16.550 2.049 0.439 0.730 1.000 0.733 CB 1.177 16 residues pruned to eliminate duplicates Z: 10 16.612 2.101 0.622 0.566 0.889 0.444 CB 1.715 10 residues pruned to eliminate duplicates Z: 11 10.795 1.969 0.388 0.543 0.900 0.600 CB 1.332 11 residues pruned to eliminate duplicates Z: 17 13.896 1.925 0.606 0.506 0.875 0.438 CB 1.277 17 residues pruned to eliminate duplicates Z: 7 9.256 1.753 0.744 0.689 0.833 0.167 N 1.247 7 residues pruned to eliminate duplicates Z: 12 12.249 1.904 0.514 0.763 0.818 0.545 CB 1.239 12 residues pruned to eliminate duplicates Z: 15 10.421 1.725 0.562 0.472 0.786 0.571 N 1.352 15 residues pruned to eliminate duplicates Z: 11 5.646 1.707 0.707 0.318 0.800 0.200 CB 0.937 11 residues pruned to eliminate duplicates Z: 15 14.127 1.780 0.491 0.675 0.857 0.571 N 1.412 13 residues pruned to eliminate duplicates 291 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 13 D: 16 E: 10 F: 16 G: 13 H: 12 I: 10 J: 13 K: 9 L: 11 M: 15 N: 26 O: 8 P: 14 Q: 45 R: 34 S: 10 CC for partial structure against native data = 20.32 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.516, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.671, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2645 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 489 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.949 1.880 0.467 0.903 1.000 0.833 CB 1.414 B: 22 16.125 1.991 0.522 0.454 0.905 0.571 CB 1.346 C: 11 20.491 2.106 0.669 0.787 1.000 0.600 CB 1.432 D: 8 15.567 1.833 0.598 0.880 1.000 0.857 N 1.456 6 1.465 1.948 -0.029 0.502 0.800 0.600 CB 0.432 ? E: 13 11.122 1.538 0.394 0.843 1.000 0.750 CB 1.116 F: 9 12.200 1.930 0.698 0.701 0.875 0.625 CA 1.253 9 residues pruned to eliminate duplicates G: 6 5.753 1.712 0.556 0.586 1.000 0.800 CB 0.889 H: 11 17.905 1.935 0.824 0.812 0.900 0.500 CB 1.359 11 residues pruned to eliminate duplicates I: 8 9.231 1.883 0.484 0.611 1.000 0.714 CB 1.125 J: 6 7.737 1.977 0.305 0.798 0.800 0.600 N 1.292 6 residues pruned to eliminate duplicates K: 6 6.341 1.962 0.305 0.387 1.000 0.600 CA 1.249 L: 6 3.874 1.812 0.571 0.844 1.000 1.000 CB 0.453 M: 8 7.201 2.001 0.035 0.815 1.000 0.714 CB 0.999 N: 35 15.616 1.884 0.317 0.449 0.824 0.500 CB 1.381 24 residues pruned to eliminate duplicates O: 11 10.466 1.965 0.086 0.919 1.000 0.800 CB 1.094 P: 9 19.524 1.964 0.735 0.794 1.000 0.875 N 1.565 7 residues pruned to eliminate duplicates Q: 15 24.472 1.985 0.664 0.892 1.000 0.857 CB 1.422 15 residues pruned to eliminate duplicates R: 9 12.711 1.824 0.778 0.821 1.000 0.625 CB 1.049 S: 14 14.265 1.848 0.485 0.904 0.923 0.846 CB 1.113 12 residues pruned to eliminate duplicates T: 9 8.462 1.603 0.132 0.885 1.000 0.875 CA 1.191 U: 10 12.391 1.789 0.856 0.571 0.889 0.556 CA 1.307 10 residues pruned to eliminate duplicates V: 10 13.711 1.841 0.410 0.850 1.000 0.778 CB 1.304 9 residues pruned to eliminate duplicates W: 11 11.911 1.910 0.342 0.898 1.000 0.900 CB 1.051 14 residues pruned to eliminate duplicates X: 13 15.631 2.094 0.175 0.863 1.000 0.917 CB 1.345 13 residues pruned to eliminate duplicates Y: 11 8.081 2.092 0.509 0.391 0.800 0.600 CB 1.135 Z: 10 11.725 1.842 0.548 0.795 0.889 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 6 5.819 1.643 0.382 0.455 1.000 0.600 CB 1.200 Z: 6 8.382 2.037 0.018 0.815 1.000 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 9 10.476 1.954 0.076 0.890 1.000 0.875 CB 1.267 9 residues pruned to eliminate duplicates Z: 10 6.830 1.680 0.544 0.392 0.778 0.556 CB 1.265 Z: 19 7.707 1.801 0.425 0.355 0.611 0.389 CB 1.355 19 residues pruned to eliminate duplicates Z: 6 6.450 1.837 0.184 0.609 1.000 0.200 CB 1.195 6 residues pruned to eliminate duplicates Z: 14 16.103 2.037 0.231 0.869 1.000 0.846 CB 1.300 14 residues pruned to eliminate duplicates Z: 11 11.702 1.876 0.471 0.758 0.900 0.800 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 23.282 2.129 0.810 0.832 1.000 0.889 CB 1.512 10 residues pruned to eliminate duplicates Z: 14 14.927 1.822 0.578 0.788 1.000 0.769 CB 1.118 13 residues pruned to eliminate duplicates Z: 13 12.355 1.770 0.916 0.893 0.833 0.667 CB 0.906 Z: 6 4.513 1.668 0.214 0.421 0.800 0.800 CB 1.352 Z: 8 6.669 1.819 0.123 0.581 0.857 0.714 N 1.331 8 residues pruned to eliminate duplicates Z: 13 7.573 1.965 0.217 0.377 0.917 0.417 CB 1.138 12 residues pruned to eliminate duplicates Z: 9 9.414 1.893 0.239 0.860 0.875 0.875 CB 1.193 Z: 7 10.899 1.805 0.474 0.878 1.000 0.833 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 4.705 1.522 0.374 0.828 0.833 0.833 CB 0.830 7 residues pruned to eliminate duplicates Z: 8 3.679 1.710 0.226 0.340 0.714 0.286 CB 1.106 Z: 9 10.078 1.823 0.627 0.527 0.875 0.750 CB 1.337 9 residues pruned to eliminate duplicates Z: 10 11.430 1.906 0.235 0.818 0.889 0.778 CB 1.382 9 residues pruned to eliminate duplicates Z: 10 9.570 1.789 0.355 0.809 0.889 0.556 N 1.131 Z: 16 12.400 1.715 0.287 0.780 0.933 0.667 CB 1.214 8 residues pruned to eliminate duplicates Z: 9 7.433 1.759 0.295 0.802 0.875 0.750 N 1.013 8 residues pruned to eliminate duplicates Z: 8 6.607 2.005 0.339 0.782 1.000 1.000 CB 0.726 8 residues pruned to eliminate duplicates Z: 7 15.323 2.035 0.586 0.849 1.000 0.833 CB 1.436 Z: 6 8.481 1.752 0.428 0.558 1.000 0.600 O 1.433 5 residues pruned to eliminate duplicates Z: 12 13.777 1.908 0.371 0.864 0.909 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 6 3.970 1.909 0.433 0.294 0.600 0.400 C 1.363 Z: 10 11.790 1.750 0.863 0.749 0.889 0.778 N 1.085 7 residues pruned to eliminate duplicates 6 0.868 1.572 0.299 0.403 0.600 0.400 CB 0.351 ? Z: 10 14.179 1.741 0.626 0.843 0.889 0.889 N 1.398 Z: 14 7.374 1.742 0.140 0.457 0.846 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 6 3.785 1.272 0.043 0.745 1.000 0.800 CA 1.025 Z: 11 11.013 1.835 0.501 0.829 0.900 0.400 CB 1.057 10 residues pruned to eliminate duplicates Z: 10 8.270 1.865 0.236 0.798 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 10 12.315 1.902 0.181 0.888 1.000 1.000 CB 1.317 10 residues pruned to eliminate duplicates Z: 12 13.939 1.959 0.458 0.756 0.818 0.636 O 1.432 12 residues pruned to eliminate duplicates Z: 8 2.903 1.545 0.356 0.279 0.857 0.429 CB 0.785 Z: 15 12.070 1.789 0.624 0.746 0.786 0.571 CB 1.134 14 residues pruned to eliminate duplicates Z: 13 16.116 1.882 0.836 0.845 0.917 0.750 CB 1.092 12 residues pruned to eliminate duplicates Z: 11 13.644 1.760 0.630 0.822 0.900 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 9 4.840 1.829 0.375 0.359 0.625 0.375 CB 1.267 8 residues pruned to eliminate duplicates Z: 9 9.644 1.598 0.491 0.878 1.000 0.875 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 8.247 1.879 -0.049 0.836 1.000 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 13 16.235 2.010 0.231 0.861 1.000 0.750 CB 1.391 13 residues pruned to eliminate duplicates Z: 8 10.921 1.867 0.420 0.507 1.000 0.571 CA 1.547 16 residues pruned to eliminate duplicates Z: 11 11.034 1.670 0.713 0.752 0.900 0.500 CB 1.083 10 residues pruned to eliminate duplicates Z: 8 9.424 1.808 0.712 0.852 0.857 0.857 CB 0.993 8 residues pruned to eliminate duplicates Z: 14 17.555 1.920 0.827 0.901 1.000 0.923 CB 0.991 14 residues pruned to eliminate duplicates Z: 7 4.239 1.766 -0.166 0.469 0.833 0.500 CB 1.455 Z: 14 19.594 1.869 0.693 0.859 0.846 0.538 CB 1.493 15 residues pruned to eliminate duplicates Z: 9 6.916 1.972 0.079 0.527 1.000 0.750 CB 1.119 9 residues pruned to eliminate duplicates Z: 7 4.059 1.584 0.120 0.649 0.833 0.667 CB 0.976 7 residues pruned to eliminate duplicates Z: 7 6.999 1.897 0.244 0.721 0.833 0.500 CB 1.191 7 residues pruned to eliminate duplicates Z: 9 3.744 1.556 0.223 0.571 0.875 0.250 N 0.742 Z: 15 15.535 1.759 0.749 0.881 1.000 1.000 CB 0.977 16 residues pruned to eliminate duplicates Z: 11 8.049 1.756 0.348 0.870 0.900 0.700 CB 0.872 Z: 10 15.992 2.124 0.488 0.887 1.000 0.778 CB 1.215 10 residues pruned to eliminate duplicates Z: 6 4.677 2.107 -0.255 0.823 1.000 0.600 CB 1.007 Z: 8 3.919 1.537 0.481 0.342 0.714 0.286 CB 1.081 Z: 13 13.506 1.828 0.842 0.900 0.917 0.667 CB 0.903 13 residues pruned to eliminate duplicates Z: 8 4.993 1.879 0.355 0.821 0.857 0.571 CB 0.654 8 residues pruned to eliminate duplicates Z: 11 8.911 1.882 0.342 0.621 1.000 0.600 CB 0.996 11 residues pruned to eliminate duplicates Z: 7 5.617 1.679 0.404 0.421 1.000 0.833 CB 1.056 8 residues pruned to eliminate duplicates Z: 12 15.751 1.909 0.611 0.737 0.909 0.727 CB 1.373 9 residues pruned to eliminate duplicates Z: 13 18.408 1.929 0.798 0.925 0.917 0.750 CB 1.173 13 residues pruned to eliminate duplicates 6 1.866 1.287 0.091 0.425 0.800 0.600 CB 0.803 ? Z: 12 8.249 1.587 0.457 0.724 0.818 0.727 CB 1.074 12 residues pruned to eliminate duplicates Z: 8 3.033 1.670 0.416 0.226 0.714 0.429 N 0.934 Z: 9 14.086 1.947 0.414 0.827 1.000 0.625 CB 1.363 10 residues pruned to eliminate duplicates Z: 6 6.713 1.833 0.585 0.804 0.800 0.800 CB 0.991 Z: 10 12.011 1.836 0.561 0.828 1.000 0.667 CB 1.052 10 residues pruned to eliminate duplicates Z: 9 9.334 1.586 0.582 0.869 1.000 0.500 CB 0.961 9 residues pruned to eliminate duplicates Z: 6 10.328 1.935 0.361 0.841 1.000 0.800 CB 1.308 6 residues pruned to eliminate duplicates Z: 12 6.431 1.628 0.313 0.331 0.818 0.455 CB 1.334 10 residues pruned to eliminate duplicates Z: 11 4.615 1.752 0.264 0.293 0.600 0.400 CB 1.386 4 residues pruned to eliminate duplicates Z: 10 10.842 1.754 0.475 0.773 0.889 0.556 N 1.235 10 residues pruned to eliminate duplicates Z: 30 12.779 1.829 0.313 0.415 0.828 0.379 CB 1.305 30 residues pruned to eliminate duplicates Z: 9 4.563 1.754 0.482 0.320 0.625 0.250 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 11.619 1.983 0.613 0.574 1.000 0.800 N 1.512 6 residues pruned to eliminate duplicates Z: 8 6.538 1.669 0.661 0.725 0.714 0.714 N 1.018 8 residues pruned to eliminate duplicates Z: 10 7.932 1.872 0.072 0.666 0.889 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 6 5.982 1.566 1.391 0.729 0.600 0.400 CB 0.969 6 residues pruned to eliminate duplicates Z: 7 16.521 1.950 0.863 0.831 1.000 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 8 6.101 1.765 0.174 0.588 0.857 0.571 N 1.193 Z: 6 7.465 1.510 0.625 0.606 1.000 0.600 N 1.230 7 residues pruned to eliminate duplicates Z: 12 7.279 1.896 0.309 0.378 0.818 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 14 12.787 1.984 0.033 0.826 1.000 0.769 CB 1.305 14 residues pruned to eliminate duplicates Z: 11 16.882 1.980 0.756 0.898 1.000 0.900 CB 1.099 11 residues pruned to eliminate duplicates Z: 7 4.754 1.651 0.171 0.822 1.000 0.667 CB 0.760 Z: 15 18.354 1.892 0.666 0.851 0.857 0.714 CB 1.344 13 residues pruned to eliminate duplicates Z: 7 7.424 1.769 0.525 0.543 0.833 0.500 CB 1.293 Z: 10 19.624 1.864 0.735 0.838 1.000 0.889 N 1.512 10 residues pruned to eliminate duplicates Z: 7 4.833 1.776 0.085 0.683 0.833 0.500 CB 1.039 6 residues pruned to eliminate duplicates Z: 13 14.761 1.882 0.445 0.754 0.917 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 8 10.789 1.819 0.742 0.847 1.000 0.857 CB 0.955 8 residues pruned to eliminate duplicates Z: 9 7.271 1.688 0.601 0.542 0.875 0.625 N 1.043 9 residues pruned to eliminate duplicates Z: 7 4.688 1.408 0.254 0.511 1.000 0.500 CB 1.071 6 1.926 1.659 0.157 0.361 0.600 0.600 N 0.868 ? Z: 8 2.513 1.594 -0.021 0.296 0.571 0.429 CB 1.337 Z: 8 7.723 1.915 0.659 0.830 0.857 0.714 N 0.806 8 residues pruned to eliminate duplicates Z: 13 7.122 1.788 0.262 0.476 0.750 0.583 CB 1.244 13 residues pruned to eliminate duplicates 6 1.550 1.246 0.547 0.294 0.600 0.600 N 0.755 ? Z: 7 5.018 1.885 0.028 0.758 1.000 0.833 CB 0.841 9 residues pruned to eliminate duplicates Z: 15 7.079 1.767 0.291 0.300 0.857 0.357 CB 1.209 21 residues pruned to eliminate duplicates Z: 18 8.514 1.919 0.233 0.428 0.765 0.588 CB 1.230 18 residues pruned to eliminate duplicates Z: 8 3.927 1.648 0.572 0.318 0.857 0.429 CB 0.817 Z: 11 8.058 1.652 0.998 0.829 0.800 0.500 CB 0.726 8 residues pruned to eliminate duplicates Z: 10 11.565 1.793 0.407 0.772 0.889 0.667 N 1.353 11 residues pruned to eliminate duplicates Z: 6 2.654 1.458 0.418 0.638 0.800 0.600 CB 0.630 Z: 11 3.170 1.671 0.202 0.385 0.600 0.300 CB 0.940 Z: 11 12.827 1.555 0.824 0.870 0.900 0.800 O 1.160 11 residues pruned to eliminate duplicates Z: 14 5.628 1.710 0.155 0.325 0.769 0.231 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 2.690 1.588 0.212 0.242 0.833 0.667 CB 0.922 6 1.954 1.125 0.264 0.364 0.800 0.600 N 0.889 ? Z: 8 2.735 1.456 0.308 0.209 0.714 0.286 N 1.071 Z: 8 12.509 1.895 0.729 0.593 0.857 0.571 CB 1.540 8 residues pruned to eliminate duplicates Z: 21 9.928 1.740 0.386 0.339 0.900 0.500 CB 1.219 21 residues pruned to eliminate duplicates Z: 13 8.578 1.578 0.427 0.777 0.917 0.583 CB 0.939 6 residues pruned to eliminate duplicates Z: 7 8.042 1.647 0.919 0.810 1.000 0.833 CB 0.793 7 residues pruned to eliminate duplicates Z: 7 2.034 1.317 0.412 0.344 0.667 0.333 CB 0.793 Z: 12 3.556 1.695 0.304 0.163 0.727 0.636 CB 1.006 Z: 18 7.937 1.704 0.494 0.554 0.706 0.412 CB 1.016 25 residues pruned to eliminate duplicates Z: 15 13.031 1.773 0.201 0.807 1.000 0.500 CB 1.251 15 residues pruned to eliminate duplicates Z: 15 14.021 1.799 0.467 0.759 0.857 0.714 N 1.316 16 residues pruned to eliminate duplicates Z: 10 6.974 1.637 0.505 0.790 0.778 0.556 CB 0.940 10 residues pruned to eliminate duplicates Z: 7 4.139 1.579 0.785 0.777 0.833 0.667 CB 0.563 Z: 8 2.707 1.577 0.095 0.308 0.714 0.429 CB 1.027 Z: 7 6.601 1.677 0.341 0.536 1.000 0.833 CB 1.157 Z: 7 10.618 2.014 0.237 0.532 1.000 0.667 CA 1.685 14 residues pruned to eliminate duplicates Z: 10 7.061 1.685 0.535 0.516 0.778 0.444 CB 1.151 10 residues pruned to eliminate duplicates Z: 7 3.868 1.744 0.341 0.347 0.667 0.167 O 1.197 Z: 8 7.399 1.362 0.869 0.655 0.857 0.429 N 1.110 Z: 8 6.037 1.617 0.333 0.686 0.714 0.286 CB 1.250 Z: 7 7.038 1.650 0.840 0.316 1.000 0.500 O 1.159 Z: 13 5.372 1.629 0.311 0.437 0.667 0.333 CB 1.162 Z: 10 3.612 1.566 0.089 0.382 0.889 0.444 CB 0.901 Z: 11 4.941 1.709 0.603 0.172 0.800 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 7 3.979 1.693 0.229 0.886 1.000 0.833 CB 0.563 7 residues pruned to eliminate duplicates Z: 8 6.501 1.694 0.550 0.762 0.714 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 21 13.332 1.744 0.781 0.634 0.900 0.450 CB 0.940 21 residues pruned to eliminate duplicates Z: 8 3.118 1.230 0.025 0.412 1.000 0.571 CB 1.025 Z: 9 5.009 1.718 0.407 0.385 1.000 0.250 CB 0.828 9 residues pruned to eliminate duplicates Z: 8 4.857 1.253 0.494 0.705 0.857 0.429 N 0.950 Z: 7 3.627 1.450 0.062 0.813 0.833 0.667 C 0.878 Z: 9 7.590 1.909 0.466 0.507 0.875 0.500 CB 1.088 Z: 7 7.549 1.578 0.287 0.788 1.000 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 6.050 1.750 0.309 0.603 0.714 0.714 N 1.267 8 residues pruned to eliminate duplicates Z: 6 3.692 1.652 0.699 0.268 1.000 0.400 CB 0.767 6 residues pruned to eliminate duplicates Z: 8 5.250 1.824 0.027 0.360 0.857 0.714 CB 1.437 8 residues pruned to eliminate duplicates Z: 16 5.693 1.578 0.374 0.289 0.733 0.467 CB 1.171 16 residues pruned to eliminate duplicates Z: 8 4.732 1.430 0.348 0.645 0.714 0.429 CB 1.134 2 residues pruned to eliminate duplicates Z: 14 7.309 1.634 0.300 0.503 0.846 0.538 CB 1.124 14 residues pruned to eliminate duplicates Z: 14 7.722 1.764 0.551 0.336 0.769 0.308 CB 1.218 16 residues pruned to eliminate duplicates Z: 8 3.668 1.597 0.752 0.210 0.571 0.429 N 1.221 Z: 13 13.203 1.652 0.376 0.844 1.000 0.917 CB 1.248 14 residues pruned to eliminate duplicates Z: 7 10.817 1.913 0.376 0.750 1.000 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 10 15.578 1.916 0.717 0.847 1.000 1.000 N 1.172 10 residues pruned to eliminate duplicates Z: 8 7.782 1.636 0.524 0.596 0.857 0.571 CB 1.255 Z: 10 8.946 1.738 0.636 0.469 0.889 0.667 CB 1.219 Z: 6 3.060 1.382 0.413 0.814 0.600 0.600 CB 0.889 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 3.918 1.439 0.024 0.492 0.875 0.625 O 1.083 8 residues pruned to eliminate duplicates Z: 10 12.076 1.701 0.569 0.740 0.889 0.556 N 1.368 10 residues pruned to eliminate duplicates Z: 8 4.973 1.736 0.409 0.483 0.714 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 14 9.120 1.693 0.439 0.622 0.692 0.308 CB 1.337 14 residues pruned to eliminate duplicates Z: 10 14.122 1.826 0.775 0.743 0.889 0.333 N 1.316 10 residues pruned to eliminate duplicates Z: 13 10.375 1.598 0.418 0.756 0.833 0.583 CB 1.263 12 residues pruned to eliminate duplicates Z: 15 11.772 1.510 0.503 0.799 0.929 0.714 CB 1.150 13 residues pruned to eliminate duplicates Z: 11 12.749 1.677 0.722 0.796 0.900 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 10.773 1.692 0.773 0.741 0.727 0.455 CB 1.200 12 residues pruned to eliminate duplicates Z: 14 12.662 1.573 0.640 0.754 0.923 0.462 CB 1.176 15 residues pruned to eliminate duplicates Z: 16 12.600 1.479 0.953 0.846 0.867 0.667 CB 0.965 15 residues pruned to eliminate duplicates Z: 6 7.243 1.351 0.881 0.816 1.000 0.400 CB 0.969 6 residues pruned to eliminate duplicates Z: 12 15.667 2.001 0.242 0.838 1.000 0.455 CB 1.420 12 residues pruned to eliminate duplicates Z: 15 11.760 1.884 0.342 0.647 0.857 0.500 CB 1.264 15 residues pruned to eliminate duplicates Z: 16 9.703 1.790 0.474 0.590 0.800 0.467 CB 1.089 16 residues pruned to eliminate duplicates Z: 15 15.713 1.876 0.617 0.728 0.929 0.714 CB 1.214 15 residues pruned to eliminate duplicates Z: 12 16.520 1.992 0.591 0.801 1.000 0.818 CB 1.209 12 residues pruned to eliminate duplicates Z: 13 7.973 1.859 0.357 0.546 0.833 0.667 CB 1.047 13 residues pruned to eliminate duplicates Z: 13 11.415 1.958 0.077 0.702 0.917 0.833 CB 1.418 13 residues pruned to eliminate duplicates Z: 13 11.955 1.816 0.659 0.582 0.750 0.500 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 8.929 1.767 0.318 0.599 0.800 0.800 CB 1.379 11 residues pruned to eliminate duplicates Z: 15 10.416 1.833 0.479 0.651 0.714 0.571 CB 1.249 15 residues pruned to eliminate duplicates Z: 11 18.549 2.015 0.620 0.757 0.900 0.600 CB 1.588 11 residues pruned to eliminate duplicates Z: 14 7.440 1.737 0.479 0.633 0.615 0.308 CB 1.152 14 residues pruned to eliminate duplicates Z: 13 16.234 1.820 0.544 0.785 0.917 0.583 N 1.416 13 residues pruned to eliminate duplicates Z: 6 7.822 1.553 0.675 0.537 1.000 0.400 O 1.296 5 residues pruned to eliminate duplicates Z: 6 4.051 1.652 0.432 0.270 0.800 0.600 CA 1.243 6 residues pruned to eliminate duplicates Z: 12 8.224 1.750 0.260 0.392 0.818 0.455 O 1.541 11 residues pruned to eliminate duplicates Z: 6 3.851 1.452 0.314 0.479 0.800 0.400 N 1.153 6 residues pruned to eliminate duplicates Z: 10 8.399 1.746 0.367 0.362 0.889 0.667 N 1.531 10 residues pruned to eliminate duplicates Z: 13 8.029 1.632 0.416 0.376 0.833 0.500 CB 1.374 13 residues pruned to eliminate duplicates Z: 6 5.294 1.571 0.351 0.634 1.000 0.800 CB 0.983 6 residues pruned to eliminate duplicates Z: 13 12.150 1.661 0.652 0.805 0.917 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 9.562 1.626 0.532 0.794 0.875 0.750 CB 1.198 9 residues pruned to eliminate duplicates Z: 14 9.727 1.626 0.481 0.814 0.846 0.615 CB 1.007 14 residues pruned to eliminate duplicates Z: 9 9.480 1.698 0.562 0.574 0.875 0.500 CA 1.345 7 residues pruned to eliminate duplicates Z: 7 7.239 1.799 0.337 0.690 1.000 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 8 5.123 1.757 0.269 0.541 0.714 0.714 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 5.973 1.940 0.345 0.694 1.000 0.600 CB 0.857 6 residues pruned to eliminate duplicates Z: 6 6.035 1.865 -0.099 0.845 1.000 1.000 CB 1.194 6 residues pruned to eliminate duplicates Z: 13 6.352 1.638 0.254 0.431 0.750 0.583 CB 1.278 13 residues pruned to eliminate duplicates Z: 12 8.475 1.616 0.456 0.472 0.818 0.636 CB 1.366 8 residues pruned to eliminate duplicates Z: 8 8.976 1.922 0.474 0.799 1.000 0.857 CB 0.922 Z: 8 8.373 2.013 0.398 0.506 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 8 10.462 2.052 0.363 0.670 0.857 0.429 CB 1.410 16 residues pruned to eliminate duplicates Z: 13 9.762 1.856 0.508 0.809 0.917 0.583 CB 0.840 13 residues pruned to eliminate duplicates Z: 12 11.814 1.937 0.671 0.828 0.909 0.545 CB 0.912 21 residues pruned to eliminate duplicates Z: 11 13.253 1.972 0.435 0.836 1.000 0.700 CB 1.108 11 residues pruned to eliminate duplicates Z: 12 10.178 1.949 0.243 0.870 1.000 0.636 CB 0.924 12 residues pruned to eliminate duplicates Z: 12 14.192 1.936 0.677 0.865 1.000 1.000 CB 0.966 12 residues pruned to eliminate duplicates Z: 6 5.398 1.769 0.934 0.747 1.000 0.800 CB 0.566 6 residues pruned to eliminate duplicates Z: 7 7.016 1.646 0.725 0.809 1.000 1.000 CB 0.771 6 residues pruned to eliminate duplicates Z: 7 6.628 1.671 0.364 0.833 1.000 1.000 CB 0.891 7 residues pruned to eliminate duplicates Z: 9 7.985 1.750 0.605 0.533 0.875 0.625 CB 1.112 7 residues pruned to eliminate duplicates Z: 11 13.580 1.812 0.736 0.751 0.800 0.500 N 1.364 12 residues pruned to eliminate duplicates Z: 11 12.732 1.814 0.669 0.754 0.900 0.600 N 1.178 11 residues pruned to eliminate duplicates Z: 10 12.165 1.850 0.275 0.803 0.889 0.556 CB 1.484 10 residues pruned to eliminate duplicates Z: 10 15.283 1.878 0.532 0.743 1.000 0.556 N 1.424 11 residues pruned to eliminate duplicates Z: 10 13.921 1.860 0.469 0.807 1.000 0.556 N 1.300 10 residues pruned to eliminate duplicates Z: 12 13.909 1.713 0.592 0.804 1.000 0.818 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 10.573 1.597 0.765 0.837 0.778 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 12 13.119 1.670 0.695 0.771 1.000 0.545 CB 1.100 11 residues pruned to eliminate duplicates Z: 11 11.812 1.861 0.441 0.738 1.000 0.600 CB 1.126 11 residues pruned to eliminate duplicates Z: 10 12.188 1.803 0.583 0.679 0.889 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 12 11.058 1.752 0.464 0.693 0.909 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 11 7.517 1.800 0.219 0.581 0.800 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 8 10.004 1.891 0.623 0.599 0.857 0.429 N 1.308 8 residues pruned to eliminate duplicates Z: 9 14.117 1.996 0.659 0.790 0.750 0.500 CA 1.558 9 residues pruned to eliminate duplicates Z: 9 9.613 1.832 0.581 0.511 0.875 0.375 CA 1.326 9 residues pruned to eliminate duplicates Z: 10 9.102 1.957 0.511 0.673 0.667 0.556 CB 1.311 10 residues pruned to eliminate duplicates Z: 8 6.142 1.900 0.425 0.574 0.857 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 10 7.653 1.812 0.678 0.531 1.000 0.556 CB 0.814 10 residues pruned to eliminate duplicates Z: 8 7.556 1.950 0.264 0.640 1.000 0.857 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 9.217 1.879 0.476 0.732 0.857 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 10 12.476 1.915 0.441 0.781 0.889 0.556 N 1.324 10 residues pruned to eliminate duplicates Z: 13 9.248 1.841 0.322 0.654 0.917 0.500 CB 1.038 13 residues pruned to eliminate duplicates Z: 13 12.714 1.778 0.533 0.630 0.917 0.333 CB 1.300 13 residues pruned to eliminate duplicates Z: 11 10.717 1.737 0.350 0.597 0.900 0.500 N 1.464 8 residues pruned to eliminate duplicates Z: 15 15.859 1.756 0.418 0.891 1.000 0.786 CB 1.224 17 residues pruned to eliminate duplicates Z: 13 14.020 1.859 0.332 0.887 1.000 0.833 CB 1.179 13 residues pruned to eliminate duplicates Z: 6 2.500 1.742 -0.140 0.269 1.000 0.400 CB 0.971 4 residues pruned to eliminate duplicates Z: 9 13.398 1.762 0.377 0.896 1.000 0.750 CB 1.398 15 residues pruned to eliminate duplicates Z: 8 9.781 1.848 0.521 0.813 0.714 0.571 N 1.403 8 residues pruned to eliminate duplicates Z: 11 13.294 1.816 0.539 0.530 1.000 0.500 N 1.461 8 residues pruned to eliminate duplicates Z: 9 12.875 1.792 0.658 0.735 0.875 0.625 N 1.418 9 residues pruned to eliminate duplicates Z: 11 9.943 1.789 0.504 0.679 0.800 0.700 N 1.238 11 residues pruned to eliminate duplicates Z: 9 9.082 1.782 0.330 0.746 0.875 0.750 CB 1.242 9 residues pruned to eliminate duplicates Z: 10 10.352 1.725 0.514 0.776 0.889 0.667 CB 1.165 10 residues pruned to eliminate duplicates Z: 12 10.261 1.733 0.482 0.705 1.000 0.727 CB 0.999 10 residues pruned to eliminate duplicates Z: 12 8.589 1.835 0.094 0.834 0.909 0.545 CB 1.064 12 residues pruned to eliminate duplicates Z: 8 14.272 2.071 0.485 0.782 0.857 0.571 N 1.595 8 residues pruned to eliminate duplicates Z: 11 11.659 1.915 0.464 0.750 0.800 0.400 CB 1.315 12 residues pruned to eliminate duplicates Z: 9 10.112 1.961 0.276 0.775 0.875 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 14 10.193 1.670 0.332 0.690 1.000 0.615 CB 1.069 14 residues pruned to eliminate duplicates Z: 12 9.531 1.828 0.378 0.605 0.909 0.727 CB 1.136 12 residues pruned to eliminate duplicates Z: 12 6.660 1.709 0.001 0.738 0.909 0.636 CB 1.043 12 residues pruned to eliminate duplicates Z: 10 17.648 1.975 0.515 0.849 1.000 0.889 CB 1.457 10 residues pruned to eliminate duplicates Z: 9 11.821 1.792 0.638 0.826 0.875 0.625 CB 1.227 Z: 16 16.064 1.949 0.487 0.716 0.933 0.800 CB 1.261 25 residues pruned to eliminate duplicates Z: 6 6.165 1.855 0.807 0.623 0.800 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 9 10.337 2.027 0.118 0.879 1.000 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 12 12.709 1.941 0.294 0.765 1.000 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 10 11.753 2.031 0.263 0.770 1.000 0.667 CB 1.203 21 residues pruned to eliminate duplicates Z: 12 13.896 1.930 0.549 0.833 0.909 0.727 CB 1.156 12 residues pruned to eliminate duplicates Z: 10 8.223 1.884 0.235 0.568 0.778 0.444 CB 1.419 10 residues pruned to eliminate duplicates Z: 10 9.752 1.833 0.441 0.641 0.889 0.667 CB 1.213 10 residues pruned to eliminate duplicates Z: 12 13.420 1.884 0.308 0.685 0.909 0.818 CB 1.524 12 residues pruned to eliminate duplicates Z: 10 13.834 1.974 0.492 0.737 0.889 0.667 N 1.423 10 residues pruned to eliminate duplicates Z: 9 15.180 1.966 0.660 0.702 0.875 0.625 CB 1.564 16 residues pruned to eliminate duplicates Z: 10 21.115 1.990 0.890 0.714 1.000 0.889 N 1.542 10 residues pruned to eliminate duplicates Z: 6 2.139 1.658 0.273 0.253 0.600 0.400 N 1.003 6 residues pruned to eliminate duplicates Z: 10 4.281 1.862 0.254 0.181 0.667 0.222 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 3.965 1.984 0.184 0.184 0.750 0.250 CB 1.163 9 residues pruned to eliminate duplicates Z: 11 5.353 1.985 0.455 0.165 0.700 0.200 CB 1.259 11 residues pruned to eliminate duplicates Z: 17 9.137 1.843 0.287 0.400 0.812 0.250 CB 1.318 24 residues pruned to eliminate duplicates Z: 6 4.065 1.494 0.398 0.388 1.000 0.200 N 0.980 Z: 12 4.255 1.902 0.205 0.215 0.636 0.182 N 1.231 18 residues pruned to eliminate duplicates Z: 12 5.744 1.687 0.555 0.237 0.727 0.364 N 1.232 12 residues pruned to eliminate duplicates Z: 13 7.221 1.946 0.411 0.208 0.750 0.333 N 1.429 13 residues pruned to eliminate duplicates Z: 13 5.732 1.906 0.176 0.271 0.750 0.417 N 1.276 13 residues pruned to eliminate duplicates Z: 10 7.843 1.735 0.419 0.685 0.889 0.444 CB 1.009 10 residues pruned to eliminate duplicates Z: 8 7.536 1.753 0.458 0.838 1.000 0.571 CB 0.833 8 residues pruned to eliminate duplicates Z: 17 11.065 1.841 0.402 0.512 0.875 0.438 CB 1.211 17 residues pruned to eliminate duplicates Z: 10 7.019 1.586 0.363 0.625 0.889 0.556 CB 1.082 10 residues pruned to eliminate duplicates Z: 10 7.051 1.625 0.546 0.669 0.778 0.444 CB 1.029 10 residues pruned to eliminate duplicates Z: 10 7.178 1.611 0.366 0.527 0.889 0.778 N 1.191 10 residues pruned to eliminate duplicates Z: 9 6.609 1.663 0.443 0.611 0.875 0.875 N 1.002 7 residues pruned to eliminate duplicates Z: 8 10.237 1.596 0.465 0.805 1.000 0.857 CB 1.268 8 residues pruned to eliminate duplicates Z: 14 11.898 1.670 0.345 0.778 0.923 0.692 CB 1.245 14 residues pruned to eliminate duplicates Z: 6 3.998 1.804 0.238 0.502 0.600 0.400 N 1.330 6 residues pruned to eliminate duplicates Z: 13 6.516 1.899 0.190 0.298 0.750 0.500 CA 1.391 13 residues pruned to eliminate duplicates Z: 11 12.635 1.966 0.240 0.927 1.000 0.900 CA 1.148 11 residues pruned to eliminate duplicates Z: 13 6.212 1.960 0.284 0.483 0.750 0.417 CB 0.967 13 residues pruned to eliminate duplicates Z: 6 7.600 2.173 0.328 0.680 1.000 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 9 8.573 1.913 0.550 0.719 0.750 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 13 6.128 1.934 0.517 0.447 0.667 0.500 CB 0.955 13 residues pruned to eliminate duplicates Z: 15 21.190 1.962 0.765 0.788 1.000 0.714 CB 1.270 13 residues pruned to eliminate duplicates Z: 14 21.182 1.965 0.993 0.842 0.923 0.769 CB 1.211 14 residues pruned to eliminate duplicates Z: 14 25.123 2.055 0.887 0.838 1.000 0.769 CB 1.344 15 residues pruned to eliminate duplicates Z: 15 17.462 1.836 0.892 0.912 1.000 0.857 CB 0.952 15 residues pruned to eliminate duplicates Z: 14 24.959 2.039 1.038 0.846 1.000 0.615 CB 1.238 14 residues pruned to eliminate duplicates Z: 12 20.069 1.966 1.091 0.795 1.000 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 20 14.930 1.832 0.797 0.608 0.842 0.368 CB 1.115 18 residues pruned to eliminate duplicates Z: 6 3.090 1.500 0.623 0.334 0.600 0.200 CB 1.135 Z: 6 2.454 1.336 0.058 0.443 0.800 0.000 N 1.029 4 residues pruned to eliminate duplicates Z: 6 3.765 1.604 0.442 0.297 0.800 0.800 N 1.142 6 residues pruned to eliminate duplicates Z: 17 11.980 2.036 0.342 0.458 0.812 0.625 CB 1.408 17 residues pruned to eliminate duplicates Z: 25 13.265 1.937 0.258 0.439 0.833 0.625 CB 1.420 25 residues pruned to eliminate duplicates Z: 19 7.428 1.828 0.284 0.327 0.722 0.556 CB 1.249 19 residues pruned to eliminate duplicates Z: 32 17.199 1.938 0.413 0.464 0.871 0.677 CB 1.344 32 residues pruned to eliminate duplicates Z: 26 14.370 1.922 0.352 0.424 0.840 0.600 CB 1.425 26 residues pruned to eliminate duplicates Z: 23 12.684 1.778 0.438 0.499 0.818 0.455 CB 1.294 30 residues pruned to eliminate duplicates Z: 6 3.477 1.582 0.779 0.253 0.600 0.600 N 1.223 6 residues pruned to eliminate duplicates Z: 11 9.005 1.815 0.344 0.489 0.800 0.600 CB 1.476 11 residues pruned to eliminate duplicates Z: 18 10.805 1.852 0.436 0.452 0.765 0.529 CB 1.353 18 residues pruned to eliminate duplicates Z: 15 9.852 1.859 0.517 0.350 0.786 0.429 CB 1.398 15 residues pruned to eliminate duplicates Z: 22 9.660 1.791 0.285 0.386 0.762 0.571 CB 1.357 22 residues pruned to eliminate duplicates Z: 23 7.682 1.721 0.677 0.272 0.636 0.227 N 1.155 23 residues pruned to eliminate duplicates Z: 18 9.315 1.733 0.351 0.436 0.882 0.647 N 1.169 18 residues pruned to eliminate duplicates Z: 11 5.268 1.726 0.413 0.484 0.800 0.500 N 0.867 11 residues pruned to eliminate duplicates Z: 12 8.605 1.843 0.192 0.656 0.818 0.636 N 1.249 12 residues pruned to eliminate duplicates Z: 17 8.337 1.730 0.457 0.443 0.750 0.438 CB 1.169 17 residues pruned to eliminate duplicates Z: 10 11.637 1.923 0.640 0.655 0.889 0.667 N 1.199 10 residues pruned to eliminate duplicates Z: 11 11.142 2.001 0.490 0.592 0.800 0.500 N 1.352 12 residues pruned to eliminate duplicates Z: 11 17.359 1.901 0.775 0.880 1.000 1.000 N 1.178 9 residues pruned to eliminate duplicates Z: 13 14.706 1.837 0.709 0.880 0.833 0.750 CB 1.175 13 residues pruned to eliminate duplicates Z: 13 12.251 1.892 0.551 0.729 0.833 0.667 N 1.177 13 residues pruned to eliminate duplicates Z: 11 10.439 1.918 0.472 0.564 0.900 0.500 N 1.220 11 residues pruned to eliminate duplicates Z: 13 10.503 1.955 0.539 0.563 0.833 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 13 14.899 1.735 0.982 0.731 0.917 0.583 CB 1.108 13 residues pruned to eliminate duplicates Z: 13 12.756 1.920 0.727 0.556 0.917 0.500 N 1.147 14 residues pruned to eliminate duplicates Z: 12 14.673 1.970 0.625 0.668 0.909 0.364 N 1.301 11 residues pruned to eliminate duplicates Z: 6 5.339 1.895 0.197 0.536 0.800 0.200 CB 1.270 Z: 17 15.092 1.931 0.484 0.635 0.875 0.688 CB 1.326 11 residues pruned to eliminate duplicates Z: 9 11.287 2.143 0.267 0.685 0.875 0.750 CB 1.418 9 residues pruned to eliminate duplicates Z: 14 6.376 2.037 -0.101 0.714 0.923 0.769 CB 0.861 14 residues pruned to eliminate duplicates Z: 16 11.745 2.130 0.057 0.707 1.000 0.733 CB 1.116 16 residues pruned to eliminate duplicates Z: 9 15.655 2.147 0.410 0.684 1.000 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 17 13.170 2.066 0.176 0.765 1.000 0.625 CB 1.071 17 residues pruned to eliminate duplicates Z: 10 10.624 2.095 0.399 0.646 0.889 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 9.151 2.171 0.721 0.620 0.667 0.167 CB 1.339 7 residues pruned to eliminate duplicates Z: 13 12.733 1.876 0.627 0.494 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 16 20.528 1.827 0.808 0.820 0.933 0.667 CB 1.302 16 residues pruned to eliminate duplicates Z: 6 3.496 1.676 0.251 0.659 0.600 0.200 N 1.072 6 residues pruned to eliminate duplicates Z: 18 14.803 2.022 0.363 0.817 0.882 0.529 CB 1.121 18 residues pruned to eliminate duplicates Z: 13 15.575 1.878 0.531 0.798 0.833 0.417 CB 1.446 13 residues pruned to eliminate duplicates Z: 21 14.332 1.855 0.379 0.752 0.900 0.650 CB 1.112 21 residues pruned to eliminate duplicates Z: 16 14.612 1.774 0.657 0.764 0.867 0.600 CB 1.171 16 residues pruned to eliminate duplicates Z: 9 6.873 1.461 0.592 0.583 0.875 0.250 N 1.102 9 residues pruned to eliminate duplicates Z: 6 2.855 1.464 0.514 0.366 1.000 0.400 CB 0.665 Z: 17 16.232 1.822 0.666 0.779 0.938 0.688 CB 1.115 23 residues pruned to eliminate duplicates Z: 11 4.967 1.497 0.447 0.461 0.900 0.300 CB 0.838 298 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 8 E: 9 F: 13 G: 16 H: 10 I: 16 J: 13 K: 13 L: 16 M: 9 N: 11 O: 19 P: 27 Q: 6 R: 16 S: 39 T: 22 U: 11 CC for partial structure against native data = 20.39 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.509, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.593, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.664, Connect. = 0.757 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.668, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2649 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 478 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.869 1.929 0.975 0.874 1.000 0.812 CB 1.187 B: 17 15.850 1.769 0.527 0.804 0.938 0.625 CB 1.200 17 residues pruned to eliminate duplicates C: 16 15.263 1.781 0.340 0.865 0.867 0.733 CB 1.396 D: 13 8.832 1.542 0.361 0.779 0.833 0.750 N 1.139 E: 6 4.971 1.795 -0.055 0.703 1.000 0.800 CB 1.090 F: 16 6.624 1.739 0.137 0.336 0.867 0.533 N 1.194 G: 6 4.670 1.910 0.379 0.355 0.800 0.400 CB 1.159 H: 8 4.106 1.788 0.126 0.218 0.857 0.429 CB 1.252 I: 26 11.779 1.866 0.253 0.442 0.800 0.640 CB 1.336 J: 13 16.648 1.966 0.354 0.839 0.917 0.750 CB 1.471 K: 7 9.783 1.861 0.495 0.567 1.000 0.833 CB 1.346 L: 8 15.445 1.887 0.603 0.889 1.000 1.000 N 1.390 M: 13 14.704 1.857 0.923 0.904 0.917 0.833 CB 0.924 N: 9 12.240 1.772 0.651 0.841 1.000 0.625 CB 1.103 O: 12 9.809 1.915 0.572 0.902 1.000 1.000 CB 0.701 P: 7 8.502 1.857 0.365 0.684 1.000 0.667 CB 1.156 Q: 8 4.964 1.759 0.167 0.616 0.857 0.714 CB 0.956 8 residues pruned to eliminate duplicates R: 14 8.060 1.884 0.297 0.506 0.692 0.462 CB 1.313 14 residues pruned to eliminate duplicates S: 12 12.608 2.002 0.341 0.880 0.909 0.818 CB 1.129 13 residues pruned to eliminate duplicates T: 9 7.623 1.678 0.481 0.443 0.875 0.625 CB 1.314 7 residues pruned to eliminate duplicates U: 13 15.755 1.926 0.573 0.805 0.917 0.583 CB 1.254 14 residues pruned to eliminate duplicates V: 12 9.660 1.911 0.337 0.844 1.000 0.818 CB 0.848 12 residues pruned to eliminate duplicates W: 11 15.553 1.937 0.683 0.923 1.000 0.900 CB 1.060 12 residues pruned to eliminate duplicates X: 15 19.593 1.881 0.737 0.774 0.929 0.571 CB 1.355 15 residues pruned to eliminate duplicates Y: 11 9.278 1.898 0.463 0.825 0.900 0.500 CB 0.887 Z: 10 17.623 2.107 0.578 0.754 1.000 0.556 CB 1.409 10 residues pruned to eliminate duplicates Z: 10 3.969 1.680 0.430 0.338 0.889 0.333 CB 0.739 9 residues pruned to eliminate duplicates Z: 13 8.113 1.571 0.757 0.740 0.833 0.500 CB 0.821 10 residues pruned to eliminate duplicates Z: 12 7.297 1.621 0.336 0.827 0.818 0.727 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 14.992 2.069 0.464 0.875 1.000 0.714 CB 1.361 11 residues pruned to eliminate duplicates Z: 6 6.626 1.945 0.067 0.797 0.800 0.800 CB 1.376 Z: 18 10.540 1.588 0.771 0.709 0.824 0.588 CB 0.913 14 residues pruned to eliminate duplicates Z: 14 22.667 2.006 0.666 0.811 1.000 0.692 CB 1.435 14 residues pruned to eliminate duplicates Z: 7 4.517 1.766 0.253 0.857 0.833 0.833 CB 0.737 Z: 14 9.738 1.769 0.351 0.836 1.000 0.846 CB 0.846 12 residues pruned to eliminate duplicates Z: 10 13.579 1.956 0.364 0.832 0.889 0.667 CB 1.433 10 residues pruned to eliminate duplicates Z: 8 4.149 1.857 0.782 0.198 0.571 0.429 CB 1.187 6 residues pruned to eliminate duplicates Z: 7 4.047 1.802 0.100 0.546 0.833 0.667 CA 0.956 7 residues pruned to eliminate duplicates Z: 8 10.194 1.654 0.463 0.898 1.000 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 10 11.482 1.792 0.687 0.807 0.889 0.778 CB 1.090 9 residues pruned to eliminate duplicates Z: 10 12.107 1.836 0.663 0.813 1.000 0.556 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 4.257 1.900 -0.016 0.906 1.000 1.000 CB 0.612 8 residues pruned to eliminate duplicates Z: 8 4.845 1.591 0.993 0.353 0.714 0.286 N 0.948 Z: 9 7.992 1.826 0.432 0.722 0.750 0.625 CB 1.179 9 residues pruned to eliminate duplicates Z: 6 4.908 1.464 0.592 0.616 1.000 0.800 CB 0.844 Z: 13 16.913 1.943 0.949 0.861 0.917 0.583 CB 1.033 15 residues pruned to eliminate duplicates Z: 36 20.958 1.907 0.452 0.521 0.857 0.600 CB 1.462 36 residues pruned to eliminate duplicates Z: 7 9.203 1.858 0.246 0.751 1.000 0.833 CA 1.296 Z: 8 13.247 2.030 0.378 0.841 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 14 14.674 1.981 0.417 0.819 0.923 0.769 CB 1.191 14 residues pruned to eliminate duplicates Z: 10 8.395 1.597 0.857 0.639 0.889 0.667 CB 0.931 Z: 14 15.695 1.808 0.521 0.783 1.000 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 7 3.609 1.625 0.312 0.388 0.667 0.500 O 1.167 Z: 16 18.221 1.843 0.710 0.871 0.933 0.800 CB 1.167 17 residues pruned to eliminate duplicates Z: 7 6.618 1.652 0.554 0.512 0.833 0.667 CB 1.248 Z: 10 8.208 1.641 0.153 0.842 1.000 0.667 CB 1.077 Z: 9 6.084 1.432 0.504 0.871 1.000 0.750 N 0.728 Z: 16 11.255 1.828 0.422 0.481 0.733 0.667 CB 1.553 16 residues pruned to eliminate duplicates Z: 8 9.218 1.797 0.715 0.615 0.714 0.571 CB 1.420 6 residues pruned to eliminate duplicates 8 1.742 1.765 0.259 0.343 0.571 0.429 CB 0.615 ? Z: 8 3.201 1.735 -0.071 0.491 0.714 0.429 CB 1.061 Z: 8 8.975 1.999 0.271 0.860 1.000 0.571 CB 0.981 8 residues pruned to eliminate duplicates Z: 8 6.132 1.664 0.702 0.692 0.857 0.429 CB 0.801 8 residues pruned to eliminate duplicates Z: 7 7.835 1.876 0.427 0.729 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 16 17.829 1.769 0.489 0.835 1.000 0.667 CB 1.310 13 residues pruned to eliminate duplicates Z: 6 3.801 1.601 0.204 0.507 0.800 0.600 CB 1.095 Z: 6 11.700 1.763 0.879 0.683 1.000 0.800 CB 1.335 Z: 15 10.046 1.995 0.439 0.470 0.786 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 13 14.574 1.828 0.826 0.933 1.000 1.000 CB 0.880 13 residues pruned to eliminate duplicates Z: 13 6.391 1.625 0.531 0.479 0.833 0.250 N 0.909 13 residues pruned to eliminate duplicates Z: 15 19.797 1.934 0.791 0.826 1.000 0.714 CB 1.152 15 residues pruned to eliminate duplicates Z: 7 4.136 1.465 0.266 0.800 0.833 0.833 CB 0.840 6 1.904 1.501 0.159 0.288 0.600 0.600 CB 1.036 ? Z: 9 8.374 1.834 0.192 0.639 1.000 0.750 CB 1.189 Z: 6 2.387 1.815 0.032 0.796 0.800 0.600 CB 0.550 Z: 15 16.865 1.877 0.482 0.795 0.929 0.643 CB 1.347 15 residues pruned to eliminate duplicates Z: 13 11.437 1.811 0.350 0.887 1.000 0.917 CB 0.974 12 residues pruned to eliminate duplicates Z: 15 8.307 1.847 0.222 0.466 0.857 0.429 CB 1.188 15 residues pruned to eliminate duplicates Z: 11 10.375 1.849 0.322 0.859 0.900 0.700 CB 1.097 9 residues pruned to eliminate duplicates Z: 6 2.789 1.530 0.364 0.389 0.600 0.400 N 1.119 Z: 10 6.742 1.789 0.626 0.365 0.778 0.333 CB 1.148 6 residues pruned to eliminate duplicates 7 1.788 1.317 0.397 0.597 0.667 0.500 O 0.543 ? Z: 9 8.957 1.767 0.451 0.834 0.875 0.625 CB 1.058 9 residues pruned to eliminate duplicates Z: 6 3.519 1.728 0.467 0.825 0.800 0.600 CB 0.586 6 residues pruned to eliminate duplicates Z: 6 6.311 1.800 0.583 0.490 0.800 0.800 CB 1.251 Z: 11 6.006 1.571 0.548 0.616 1.000 0.700 CB 0.700 8 residues pruned to eliminate duplicates Z: 12 6.200 1.651 0.651 0.667 0.818 0.455 CB 0.719 13 residues pruned to eliminate duplicates Z: 15 4.515 1.666 0.236 0.293 0.714 0.357 CB 1.034 13 residues pruned to eliminate duplicates Z: 13 12.788 1.811 1.107 0.823 0.750 0.583 CB 0.975 13 residues pruned to eliminate duplicates Z: 11 8.238 1.694 0.193 0.807 0.900 0.500 CB 1.096 Z: 17 9.804 1.881 0.272 0.518 0.812 0.625 CB 1.238 17 residues pruned to eliminate duplicates Z: 6 5.676 1.982 0.155 0.713 0.800 0.800 CB 1.143 6 residues pruned to eliminate duplicates Z: 6 4.493 2.017 0.819 0.736 0.600 0.600 CB 0.739 Z: 19 10.668 1.687 0.408 0.480 0.833 0.667 CB 1.295 19 residues pruned to eliminate duplicates Z: 13 14.153 1.726 0.399 0.896 1.000 0.917 CB 1.212 13 residues pruned to eliminate duplicates Z: 6 5.287 1.617 0.225 0.821 1.000 0.800 CB 0.904 Z: 9 9.340 1.747 0.358 0.811 1.000 0.875 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 3.995 1.714 0.215 0.583 0.800 0.400 CB 0.990 Z: 11 11.779 1.791 0.426 0.889 1.000 0.700 CB 1.050 11 residues pruned to eliminate duplicates Z: 9 8.065 1.626 0.532 0.644 0.750 0.250 N 1.335 8 residues pruned to eliminate duplicates Z: 11 15.046 1.904 0.710 0.734 0.800 0.500 CB 1.480 8 residues pruned to eliminate duplicates Z: 7 2.685 1.476 0.588 0.419 0.667 0.333 CB 0.764 Z: 14 10.799 1.620 0.166 0.867 0.923 0.923 CB 1.257 14 residues pruned to eliminate duplicates Z: 9 16.932 1.956 0.673 0.844 1.000 0.625 CB 1.362 10 residues pruned to eliminate duplicates Z: 13 8.882 1.825 0.481 0.638 0.750 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 10 7.048 1.645 0.534 0.416 0.778 0.333 CA 1.307 10 residues pruned to eliminate duplicates Z: 12 6.147 1.688 0.215 0.617 0.909 0.636 CB 0.890 11 residues pruned to eliminate duplicates Z: 12 7.684 1.640 0.564 0.720 0.818 0.818 CB 0.905 Z: 12 10.329 1.889 0.565 0.854 1.000 0.636 CB 0.779 12 residues pruned to eliminate duplicates Z: 12 12.429 1.828 0.406 0.864 1.000 0.818 CB 1.069 12 residues pruned to eliminate duplicates Z: 8 6.988 1.609 0.555 0.724 0.857 0.571 CB 1.006 Z: 9 5.387 1.773 0.716 0.880 0.875 0.750 CB 0.518 7 residues pruned to eliminate duplicates Z: 10 8.137 1.631 0.333 0.474 0.889 0.667 N 1.441 10 residues pruned to eliminate duplicates Z: 12 3.778 1.684 0.252 0.261 0.636 0.455 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 5.903 1.673 1.097 0.741 0.714 0.429 CB 0.717 Z: 9 2.811 1.444 0.306 0.389 1.000 0.500 CB 0.593 Z: 13 12.473 1.873 0.600 0.680 0.750 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 10 6.498 1.535 0.197 0.533 0.889 0.667 CB 1.284 10 residues pruned to eliminate duplicates Z: 8 2.975 1.423 0.083 0.495 0.714 0.714 CB 1.027 5 residues pruned to eliminate duplicates Z: 7 7.453 1.831 0.785 0.528 0.833 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 11 2.087 1.229 0.455 0.199 0.600 0.300 N 0.880 Z: 9 3.285 1.583 0.162 0.312 0.750 0.250 N 1.036 Z: 6 3.435 1.228 0.692 0.566 0.800 0.600 C 0.867 Z: 6 4.497 1.582 0.291 0.445 0.800 0.400 CB 1.303 Z: 13 15.872 1.955 0.410 0.755 1.000 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 8 7.346 1.728 0.780 0.531 0.714 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 10 8.921 1.761 0.453 0.522 0.889 0.556 CB 1.279 8 residues pruned to eliminate duplicates Z: 9 8.069 1.800 0.569 0.787 0.875 0.750 CB 0.897 9 residues pruned to eliminate duplicates Z: 9 6.661 1.741 0.376 0.479 0.875 0.250 CB 1.148 Z: 7 2.497 1.140 0.278 0.715 0.833 0.833 N 0.690 7 residues pruned to eliminate duplicates Z: 13 4.909 1.777 0.059 0.396 0.667 0.417 CB 1.260 Z: 11 5.854 1.798 0.189 0.783 0.800 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 9 12.418 1.885 0.638 0.827 0.875 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 10 5.654 1.625 0.438 0.377 0.889 0.556 N 1.034 Z: 8 7.116 1.703 0.046 0.799 1.000 0.857 CB 1.162 8 residues pruned to eliminate duplicates Z: 6 3.054 1.550 0.455 0.451 0.600 0.400 O 1.062 Z: 8 2.667 1.322 0.505 0.726 0.571 0.429 CB 0.723 6 1.117 1.793 0.048 0.224 0.600 0.400 CB 0.612 ? Z: 7 4.288 1.242 0.951 0.465 0.833 0.333 CB 0.898 6 0.997 1.455 0.096 0.389 0.400 0.400 CB 0.786 ? Z: 12 4.317 1.655 -0.124 0.274 0.909 0.364 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 4.674 1.461 0.635 0.508 0.714 0.286 CB 1.027 8 residues pruned to eliminate duplicates Z: 6 5.047 1.790 0.192 0.571 1.000 0.600 CB 0.988 5 residues pruned to eliminate duplicates Z: 8 3.541 1.515 0.476 0.196 0.714 0.286 CA 1.205 8 residues pruned to eliminate duplicates Z: 7 5.280 1.846 0.601 0.221 0.667 0.667 N 1.518 7 residues pruned to eliminate duplicates Z: 6 2.797 1.570 0.426 0.297 0.800 0.600 CB 0.876 Z: 6 6.194 1.805 0.289 0.570 0.800 0.800 O 1.392 Z: 9 10.618 1.710 0.733 0.821 0.875 0.625 CB 1.096 14 residues pruned to eliminate duplicates Z: 7 3.659 1.306 0.547 0.488 0.833 0.667 N 0.899 5 residues pruned to eliminate duplicates 6 0.993 1.239 -0.213 0.302 1.000 0.800 C 0.568 ? Z: 10 9.726 1.691 0.481 0.861 0.889 0.667 N 1.071 10 residues pruned to eliminate duplicates Z: 8 5.367 1.854 0.641 0.867 1.000 0.714 CB 0.488 8 residues pruned to eliminate duplicates Z: 8 9.019 1.694 0.670 0.772 0.857 0.714 CB 1.105 Z: 10 8.781 1.794 0.253 0.852 0.889 0.667 CB 1.083 8 residues pruned to eliminate duplicates Z: 9 2.555 1.555 0.274 0.166 0.875 0.375 CB 0.782 5 residues pruned to eliminate duplicates Z: 8 4.701 1.695 0.575 0.214 0.714 0.429 N 1.305 Z: 8 10.997 1.790 0.422 0.617 1.000 0.571 CB 1.462 14 residues pruned to eliminate duplicates Z: 8 3.391 1.677 0.320 0.459 0.714 0.286 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 8.859 1.755 0.386 0.575 1.000 0.600 O 1.516 Z: 15 12.768 1.764 0.467 0.760 0.786 0.500 CB 1.332 15 residues pruned to eliminate duplicates 6 1.953 1.537 0.561 0.376 0.600 0.600 N 0.692 ? Z: 14 5.470 1.700 0.508 0.303 0.846 0.462 CB 0.870 18 residues pruned to eliminate duplicates Z: 7 3.610 1.543 0.269 0.427 0.833 0.333 CB 0.974 Z: 8 4.330 1.760 0.316 0.426 0.714 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 6 3.116 1.243 0.311 0.643 0.800 0.600 CB 0.935 Z: 7 5.304 1.524 0.491 0.690 0.667 0.500 CB 1.201 7 residues pruned to eliminate duplicates Z: 11 5.431 1.722 0.584 0.339 0.800 0.400 N 0.938 11 residues pruned to eliminate duplicates Z: 6 4.267 1.303 0.434 0.872 1.000 0.800 N 0.744 Z: 10 4.169 1.718 0.106 0.364 0.889 0.444 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 9.947 1.495 0.669 0.783 1.000 1.000 O 1.268 9 residues pruned to eliminate duplicates Z: 12 5.547 1.649 0.060 0.469 0.818 0.545 CB 1.207 12 residues pruned to eliminate duplicates Z: 8 2.879 1.559 0.334 0.299 0.571 0.286 CA 1.147 8 residues pruned to eliminate duplicates Z: 10 5.039 1.541 0.352 0.399 0.778 0.444 CB 1.153 Z: 6 2.895 1.541 0.305 0.432 0.600 0.400 CA 1.152 6 residues pruned to eliminate duplicates Z: 8 3.986 1.415 0.562 0.283 0.714 0.429 N 1.219 Z: 7 2.449 1.226 0.236 0.409 0.833 0.333 C 0.872 Z: 15 6.106 1.492 0.581 0.213 0.786 0.429 N 1.236 Z: 7 5.029 1.638 0.249 0.768 1.000 0.500 CB 0.792 7 residues pruned to eliminate duplicates Z: 19 9.064 1.845 0.443 0.439 0.667 0.444 CB 1.282 19 residues pruned to eliminate duplicates Z: 12 8.345 1.683 0.215 0.804 0.909 0.727 CB 1.038 12 residues pruned to eliminate duplicates 6 1.791 1.623 0.204 0.297 0.400 0.400 CA 1.285 ? Using tripeptides from previous cycle as seeds Z: 9 12.826 1.797 0.716 0.797 1.000 0.500 CB 1.134 9 residues pruned to eliminate duplicates Z: 10 9.694 1.702 0.558 0.634 0.889 0.444 N 1.209 10 residues pruned to eliminate duplicates Z: 9 15.224 1.827 0.555 0.782 1.000 0.375 CA 1.479 11 residues pruned to eliminate duplicates Z: 7 8.632 1.707 0.388 0.807 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 11 6.244 1.758 0.314 0.445 0.800 0.300 CA 1.131 11 residues pruned to eliminate duplicates Z: 9 11.098 1.979 0.435 0.643 0.875 0.125 CB 1.381 9 residues pruned to eliminate duplicates Z: 9 10.079 1.953 0.565 0.649 0.750 0.375 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 11.102 1.964 0.660 0.649 0.857 0.286 CB 1.306 8 residues pruned to eliminate duplicates Z: 7 3.681 1.578 0.048 0.486 0.833 0.500 CB 1.106 6 residues pruned to eliminate duplicates Z: 10 9.480 1.589 0.678 0.725 0.889 0.556 CB 1.089 12 residues pruned to eliminate duplicates Z: 7 12.193 1.949 0.314 0.753 1.000 0.833 CB 1.551 7 residues pruned to eliminate duplicates Z: 12 12.206 1.647 0.665 0.837 0.818 0.545 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 8.375 1.681 0.620 0.821 0.750 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 9 7.858 1.549 0.872 0.658 0.750 0.625 N 1.103 9 residues pruned to eliminate duplicates Z: 10 10.884 1.786 0.500 0.774 0.889 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 7.935 1.648 0.608 0.617 0.857 0.571 CA 1.182 8 residues pruned to eliminate duplicates Z: 8 5.682 1.562 0.605 0.615 0.714 0.571 N 1.076 8 residues pruned to eliminate duplicates Z: 15 10.347 1.674 0.425 0.778 0.786 0.714 CB 1.154 13 residues pruned to eliminate duplicates Z: 13 14.842 1.704 0.792 0.781 0.917 0.667 CB 1.195 13 residues pruned to eliminate duplicates Z: 14 14.099 1.587 0.547 0.855 1.000 0.923 CB 1.176 13 residues pruned to eliminate duplicates Z: 13 13.865 1.778 0.453 0.855 1.000 0.667 CB 1.144 13 residues pruned to eliminate duplicates Z: 12 9.975 1.955 0.210 0.566 0.818 0.636 CB 1.458 12 residues pruned to eliminate duplicates Z: 16 7.634 1.860 0.186 0.465 0.733 0.400 N 1.263 16 residues pruned to eliminate duplicates Z: 10 10.107 1.903 0.386 0.652 0.778 0.778 CB 1.426 10 residues pruned to eliminate duplicates Z: 10 11.054 1.970 0.236 0.656 0.889 0.444 CB 1.473 10 residues pruned to eliminate duplicates Z: 12 5.312 1.910 0.079 0.520 0.636 0.455 N 1.198 12 residues pruned to eliminate duplicates Z: 12 13.531 2.011 0.539 0.723 0.727 0.545 CB 1.482 12 residues pruned to eliminate duplicates Z: 13 14.673 1.995 0.529 0.672 0.833 0.667 N 1.421 13 residues pruned to eliminate duplicates Z: 14 15.920 1.936 0.495 0.702 0.923 0.615 CB 1.375 14 residues pruned to eliminate duplicates Z: 14 13.899 1.928 0.464 0.651 0.846 0.615 N 1.403 14 residues pruned to eliminate duplicates Z: 12 16.233 2.067 0.388 0.774 0.909 0.364 N 1.473 12 residues pruned to eliminate duplicates Z: 15 7.223 1.803 0.505 0.519 0.714 0.286 N 0.977 15 residues pruned to eliminate duplicates Z: 7 10.410 1.727 1.078 0.718 0.833 0.500 N 1.167 7 residues pruned to eliminate duplicates Z: 15 15.869 1.837 0.457 0.750 0.857 0.571 N 1.479 15 residues pruned to eliminate duplicates Z: 6 4.464 1.523 0.258 0.487 0.800 0.200 CA 1.319 6 residues pruned to eliminate duplicates Z: 9 10.745 1.815 0.388 0.451 1.000 0.625 CB 1.585 23 residues pruned to eliminate duplicates Z: 6 6.241 1.611 0.536 0.673 1.000 0.600 CB 0.962 5 residues pruned to eliminate duplicates Z: 6 4.985 1.568 0.256 0.634 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 12 6.080 1.652 0.364 0.419 0.818 0.364 CB 1.082 11 residues pruned to eliminate duplicates Z: 11 9.457 1.719 0.383 0.826 0.900 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 3.245 1.431 0.494 0.571 0.800 0.800 N 0.792 6 residues pruned to eliminate duplicates Z: 12 10.129 1.785 0.490 0.725 0.909 0.636 CB 1.031 12 residues pruned to eliminate duplicates Z: 13 12.648 1.735 0.460 0.705 1.000 0.583 CB 1.196 14 residues pruned to eliminate duplicates Z: 8 10.913 1.790 0.398 0.767 1.000 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 14 10.359 1.633 0.392 0.726 0.923 0.769 CB 1.117 14 residues pruned to eliminate duplicates Z: 8 6.287 1.794 0.433 0.468 0.714 0.714 CB 1.337 8 residues pruned to eliminate duplicates Z: 7 11.103 1.980 0.465 0.541 1.000 0.833 N 1.501 7 residues pruned to eliminate duplicates Z: 7 7.859 2.044 0.244 0.730 0.833 0.833 CB 1.232 6 residues pruned to eliminate duplicates Z: 9 9.883 1.836 0.369 0.703 0.875 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 10 6.329 1.695 0.432 0.490 0.667 0.667 N 1.317 10 residues pruned to eliminate duplicates Z: 7 11.380 2.062 0.582 0.822 1.000 1.000 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 9.378 2.041 0.276 0.879 1.000 1.000 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 9.652 2.063 0.331 0.790 1.000 0.400 CB 1.218 6 residues pruned to eliminate duplicates Z: 15 7.275 1.698 0.391 0.614 0.929 0.500 CB 0.796 14 residues pruned to eliminate duplicates Z: 10 13.262 2.058 0.586 0.882 1.000 0.889 CB 0.980 10 residues pruned to eliminate duplicates Z: 12 10.798 1.941 0.461 0.795 1.000 0.727 CB 0.887 12 residues pruned to eliminate duplicates Z: 12 10.982 1.955 0.309 0.802 1.000 0.727 CB 0.994 12 residues pruned to eliminate duplicates Z: 9 6.793 1.760 0.450 0.533 0.750 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 12 8.720 1.929 0.433 0.819 1.000 0.545 CB 0.721 12 residues pruned to eliminate duplicates Z: 14 12.190 1.829 0.560 0.789 1.000 0.846 CB 0.919 13 residues pruned to eliminate duplicates Z: 11 10.494 1.710 0.603 0.771 0.800 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 11 5.427 1.539 0.299 0.332 1.000 0.500 N 1.032 11 residues pruned to eliminate duplicates Z: 10 6.476 1.755 0.283 0.670 0.889 0.444 CB 0.922 9 residues pruned to eliminate duplicates Z: 11 12.096 1.639 0.589 0.793 1.000 0.700 CB 1.137 10 residues pruned to eliminate duplicates Z: 11 12.613 1.725 0.608 0.776 0.900 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 11 12.005 1.731 0.705 0.773 0.800 0.600 N 1.263 12 residues pruned to eliminate duplicates Z: 11 12.657 1.709 0.341 0.861 1.000 0.800 CB 1.283 11 residues pruned to eliminate duplicates Z: 10 9.316 1.513 0.672 0.696 0.889 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 13 12.675 1.594 0.590 0.672 1.000 0.583 N 1.232 13 residues pruned to eliminate duplicates Z: 7 6.431 1.644 0.886 0.769 0.833 0.333 CB 0.800 7 residues pruned to eliminate duplicates Z: 7 7.316 1.836 0.551 0.697 1.000 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 10 7.172 1.794 0.643 0.522 0.778 0.222 CB 1.020 10 residues pruned to eliminate duplicates Z: 8 6.878 1.781 0.532 0.704 0.857 0.429 CB 0.923 8 residues pruned to eliminate duplicates Z: 12 10.083 1.861 0.666 0.457 0.818 0.545 CB 1.252 12 residues pruned to eliminate duplicates Z: 11 11.729 1.813 0.754 0.713 0.800 0.500 N 1.202 11 residues pruned to eliminate duplicates Z: 10 12.319 1.814 0.734 0.789 0.889 0.222 N 1.140 10 residues pruned to eliminate duplicates Z: 9 9.339 1.765 0.977 0.382 0.875 0.125 N 1.226 9 residues pruned to eliminate duplicates Z: 9 6.727 1.703 0.483 0.670 0.750 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 13 12.244 1.807 0.516 0.602 0.833 0.583 N 1.405 11 residues pruned to eliminate duplicates Z: 15 17.819 1.742 0.495 0.919 1.000 0.714 CB 1.288 15 residues pruned to eliminate duplicates Z: 10 8.693 1.726 0.458 0.858 1.000 0.889 CB 0.848 10 residues pruned to eliminate duplicates Z: 10 5.814 1.773 0.471 0.371 0.778 0.333 N 1.097 10 residues pruned to eliminate duplicates Z: 13 12.811 1.714 0.388 0.642 1.000 0.667 N 1.361 13 residues pruned to eliminate duplicates Z: 11 9.793 1.817 0.312 0.505 0.900 0.500 N 1.436 11 residues pruned to eliminate duplicates Z: 11 8.151 1.844 0.409 0.500 0.800 0.300 N 1.241 11 residues pruned to eliminate duplicates Z: 11 9.386 1.828 0.550 0.524 0.800 0.500 CB 1.278 11 residues pruned to eliminate duplicates Z: 9 11.357 1.905 0.230 0.690 1.000 0.750 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 12.568 1.928 0.625 0.859 0.875 0.625 N 1.192 9 residues pruned to eliminate duplicates Z: 11 7.110 1.729 0.414 0.611 0.800 0.400 N 1.035 11 residues pruned to eliminate duplicates Z: 8 13.075 1.772 0.741 0.864 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 11 11.463 1.782 0.747 0.798 0.900 0.800 CB 0.996 11 residues pruned to eliminate duplicates Z: 10 12.250 1.869 0.766 0.737 0.889 0.889 CB 1.125 10 residues pruned to eliminate duplicates Z: 8 16.700 2.100 0.608 0.792 1.000 0.857 CB 1.447 10 residues pruned to eliminate duplicates Z: 10 10.444 1.919 0.325 0.809 0.889 0.667 CB 1.177 10 residues pruned to eliminate duplicates Z: 12 7.441 1.840 0.304 0.622 0.727 0.455 N 1.146 12 residues pruned to eliminate duplicates Z: 12 9.300 1.826 0.324 0.633 0.909 0.636 N 1.126 12 residues pruned to eliminate duplicates Z: 13 14.461 1.898 0.493 0.746 1.000 0.750 CB 1.182 11 residues pruned to eliminate duplicates Z: 12 12.875 1.861 0.494 0.859 0.909 0.727 CB 1.130 12 residues pruned to eliminate duplicates Z: 7 3.020 1.548 0.095 0.445 0.667 0.167 N 1.155 Z: 9 6.140 1.626 0.427 0.626 0.750 0.625 CB 1.108 13 residues pruned to eliminate duplicates Z: 14 15.061 1.913 0.392 0.800 0.923 0.615 CB 1.307 14 residues pruned to eliminate duplicates Z: 9 10.239 2.035 0.101 0.901 0.875 0.875 CB 1.318 9 residues pruned to eliminate duplicates Z: 18 14.045 1.901 0.387 0.718 0.941 0.588 CB 1.126 18 residues pruned to eliminate duplicates Z: 17 13.150 1.909 0.408 0.753 0.938 0.625 CB 1.042 17 residues pruned to eliminate duplicates Z: 19 18.792 1.876 0.624 0.708 0.944 0.556 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 21.003 1.908 0.634 0.849 0.929 0.714 CB 1.437 15 residues pruned to eliminate duplicates Z: 15 14.522 1.942 0.559 0.813 0.929 0.571 CB 1.051 15 residues pruned to eliminate duplicates Z: 12 11.294 1.941 0.406 0.630 1.000 0.545 CB 1.104 12 residues pruned to eliminate duplicates Z: 10 15.091 1.974 0.451 0.702 1.000 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 9 17.519 2.027 0.626 0.785 1.000 0.750 CA 1.462 9 residues pruned to eliminate duplicates Z: 9 18.156 1.926 0.807 0.794 1.000 0.875 CA 1.425 9 residues pruned to eliminate duplicates Z: 11 12.312 1.816 0.696 0.681 0.800 0.500 N 1.338 11 residues pruned to eliminate duplicates Z: 8 11.140 2.024 0.585 0.564 1.000 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 11 10.499 1.578 0.885 0.512 0.900 0.300 CB 1.226 11 residues pruned to eliminate duplicates Z: 6 3.773 1.628 0.401 0.594 0.800 0.400 CB 0.845 6 residues pruned to eliminate duplicates Z: 12 4.718 1.793 0.069 0.243 0.818 0.364 CB 1.221 12 residues pruned to eliminate duplicates Z: 9 5.305 1.529 0.440 0.554 0.750 0.625 C 1.077 9 residues pruned to eliminate duplicates Z: 11 7.508 1.890 0.193 0.304 0.900 0.400 CB 1.456 11 residues pruned to eliminate duplicates Z: 25 8.427 1.696 0.234 0.402 0.750 0.458 CB 1.215 23 residues pruned to eliminate duplicates Z: 11 11.381 1.690 0.386 0.878 1.000 0.800 CB 1.115 13 residues pruned to eliminate duplicates Z: 13 12.663 1.588 0.501 0.762 1.000 0.750 CB 1.215 11 residues pruned to eliminate duplicates Z: 13 11.290 1.509 0.344 0.875 1.000 1.000 N 1.169 13 residues pruned to eliminate duplicates Z: 10 6.389 1.719 0.107 0.646 0.889 0.556 N 1.098 10 residues pruned to eliminate duplicates Z: 15 10.910 1.661 0.401 0.662 0.929 0.571 CB 1.162 15 residues pruned to eliminate duplicates Z: 11 6.719 1.562 0.379 0.499 0.900 0.600 N 1.097 11 residues pruned to eliminate duplicates Z: 8 8.275 1.622 0.554 0.686 1.000 0.857 N 1.046 8 residues pruned to eliminate duplicates Z: 8 10.723 1.708 0.748 0.734 1.000 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 8 8.381 1.697 0.432 0.680 1.000 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 3.218 1.487 0.561 0.378 0.750 0.375 N 0.745 8 residues pruned to eliminate duplicates Z: 13 19.167 1.932 0.849 0.881 1.000 0.833 CB 1.121 13 residues pruned to eliminate duplicates Z: 13 12.081 1.907 0.498 0.860 0.917 0.833 CB 0.979 13 residues pruned to eliminate duplicates Z: 12 6.205 1.823 0.656 0.491 0.818 0.545 CB 0.765 12 residues pruned to eliminate duplicates Z: 24 11.608 1.799 0.621 0.537 0.826 0.522 CB 0.969 23 residues pruned to eliminate duplicates Z: 14 14.648 1.900 0.795 0.832 0.923 0.846 CB 0.969 14 residues pruned to eliminate duplicates Z: 20 11.188 1.845 0.552 0.559 0.789 0.474 CB 1.072 20 residues pruned to eliminate duplicates Z: 16 13.291 1.817 0.652 0.720 0.867 0.733 CB 1.082 16 residues pruned to eliminate duplicates Z: 10 10.649 1.758 0.862 0.609 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 12 12.351 1.980 0.872 0.776 0.818 0.545 CB 0.963 12 residues pruned to eliminate duplicates Z: 14 15.293 1.877 0.687 0.779 1.000 0.615 CB 1.047 14 residues pruned to eliminate duplicates Z: 13 9.188 1.697 0.874 0.507 0.750 0.333 CB 1.104 13 residues pruned to eliminate duplicates Z: 16 15.571 1.827 0.951 0.757 0.867 0.533 CB 1.036 14 residues pruned to eliminate duplicates Z: 7 6.196 1.648 0.667 0.544 0.833 0.333 CB 1.058 Z: 6 5.807 1.519 0.639 0.330 1.000 0.400 N 1.256 14 residues pruned to eliminate duplicates Z: 6 4.741 1.399 1.074 0.348 0.800 0.200 CA 1.077 6 residues pruned to eliminate duplicates Z: 10 9.174 1.704 0.693 0.527 0.778 0.556 CA 1.326 10 residues pruned to eliminate duplicates Z: 9 10.138 1.781 0.426 0.537 1.000 0.875 CA 1.361 9 residues pruned to eliminate duplicates Z: 18 16.772 1.925 0.681 0.501 0.824 0.471 CB 1.525 18 residues pruned to eliminate duplicates Z: 12 8.551 1.843 0.523 0.571 0.636 0.091 N 1.348 12 residues pruned to eliminate duplicates Z: 32 19.650 1.946 0.611 0.443 0.871 0.613 CB 1.370 32 residues pruned to eliminate duplicates Z: 9 14.121 2.033 0.563 0.782 0.875 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 10 8.890 2.050 0.631 0.523 0.667 0.333 N 1.299 10 residues pruned to eliminate duplicates Z: 9 10.996 2.098 0.738 0.434 0.750 0.250 N 1.523 9 residues pruned to eliminate duplicates Z: 11 8.146 1.745 0.626 0.520 0.900 0.300 N 0.988 11 residues pruned to eliminate duplicates Z: 9 11.255 2.025 0.527 0.697 0.750 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 10 13.790 2.066 0.621 0.647 0.778 0.444 N 1.538 10 residues pruned to eliminate duplicates Z: 9 14.957 2.085 0.605 0.718 0.875 0.750 N 1.484 9 residues pruned to eliminate duplicates Z: 15 12.031 1.741 0.929 0.580 0.786 0.500 CB 1.129 15 residues pruned to eliminate duplicates Z: 13 13.784 1.871 1.063 0.661 0.833 0.417 CB 1.065 13 residues pruned to eliminate duplicates Z: 15 15.179 1.947 0.731 0.566 0.857 0.429 CB 1.317 13 residues pruned to eliminate duplicates Z: 11 15.100 1.801 0.993 0.782 1.000 0.700 CB 1.038 11 residues pruned to eliminate duplicates Z: 15 9.894 1.873 0.435 0.676 0.714 0.500 CB 1.171 15 residues pruned to eliminate duplicates Z: 11 4.921 1.618 0.195 0.528 0.800 0.600 N 0.978 Z: 15 15.934 1.956 0.457 0.684 0.929 0.571 CB 1.359 29 residues pruned to eliminate duplicates Z: 17 12.995 1.912 0.378 0.740 0.938 0.625 CB 1.060 17 residues pruned to eliminate duplicates Z: 10 6.724 1.959 0.593 0.626 0.667 0.444 CB 0.957 10 residues pruned to eliminate duplicates Z: 11 10.327 2.092 0.558 0.659 0.900 0.400 CB 0.961 11 residues pruned to eliminate duplicates Z: 10 15.097 2.287 0.608 0.744 0.889 0.889 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 9.335 2.153 0.626 0.680 0.900 0.700 CB 0.794 11 residues pruned to eliminate duplicates Z: 11 10.276 2.120 0.668 0.692 0.800 0.800 CB 0.963 11 residues pruned to eliminate duplicates Z: 13 11.167 1.890 1.029 0.499 0.833 0.500 CB 1.009 13 residues pruned to eliminate duplicates Z: 7 13.273 2.228 0.651 0.532 1.000 0.667 CB 1.427 7 residues pruned to eliminate duplicates Z: 18 17.221 1.942 0.678 0.653 0.882 0.529 CB 1.260 18 residues pruned to eliminate duplicates Z: 15 15.677 1.929 0.671 0.599 0.786 0.571 CB 1.505 15 residues pruned to eliminate duplicates Z: 12 20.843 1.982 0.999 0.756 0.818 0.545 CB 1.543 12 residues pruned to eliminate duplicates Z: 15 19.260 1.985 0.543 0.809 0.929 0.857 CB 1.384 15 residues pruned to eliminate duplicates Z: 9 7.474 1.620 0.617 0.587 0.750 0.625 CB 1.238 9 residues pruned to eliminate duplicates Z: 12 12.328 1.937 0.725 0.687 0.727 0.273 CB 1.288 12 residues pruned to eliminate duplicates Z: 12 9.552 1.847 0.551 0.506 0.818 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 11 11.729 1.584 0.751 0.655 0.900 0.500 N 1.287 9 residues pruned to eliminate duplicates Z: 20 23.346 1.822 0.809 0.843 1.000 0.789 CB 1.210 20 residues pruned to eliminate duplicates Z: 23 12.128 1.799 0.396 0.408 0.864 0.636 CB 1.313 20 residues pruned to eliminate duplicates 274 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 14 E: 16 F: 9 G: 15 H: 17 I: 11 J: 17 K: 8 L: 11 M: 19 N: 26 O: 22 P: 26 Q: 40 CC for partial structure against native data = 19.14 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.521, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.606, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.762 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2666 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 484 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.474 1.981 0.358 0.787 1.000 0.500 CB 1.456 B: 6 6.951 2.068 0.352 0.280 1.000 0.200 CB 1.425 C: 26 12.637 1.882 0.295 0.432 0.840 0.560 CB 1.325 D: 8 4.431 1.975 -0.133 0.307 0.857 0.714 N 1.414 E: 17 15.834 1.779 0.533 0.873 1.000 0.750 CB 1.057 F: 14 9.605 1.728 0.496 0.718 0.692 0.538 CB 1.222 14 residues pruned to eliminate duplicates G: 8 10.118 2.084 0.148 0.903 1.000 1.000 CB 1.139 H: 14 6.891 1.745 0.178 0.378 0.923 0.538 CB 1.147 I: 15 8.481 1.684 0.459 0.844 0.929 0.786 CB 0.740 15 residues pruned to eliminate duplicates J: 16 6.257 1.835 0.220 0.417 0.867 0.533 CB 0.908 12 residues pruned to eliminate duplicates K: 6 3.427 1.793 0.225 0.717 0.800 0.600 CB 0.717 L: 9 8.069 1.697 0.602 0.858 0.875 0.625 CB 0.883 M: 8 6.690 1.798 0.106 0.391 1.000 0.429 CB 1.428 N: 10 9.607 1.854 0.204 0.889 1.000 0.889 CB 1.033 O: 7 12.100 1.982 0.359 0.814 1.000 0.667 CB 1.395 8 residues pruned to eliminate duplicates P: 7 5.820 1.438 0.800 0.870 0.833 0.667 CB 0.804 Q: 12 10.323 1.896 0.666 0.849 1.000 1.000 CB 0.730 7 residues pruned to eliminate duplicates R: 8 8.352 1.813 0.450 0.757 0.857 0.857 CB 1.115 8 residues pruned to eliminate duplicates S: 9 5.485 1.837 0.197 0.428 0.875 0.500 CB 1.086 8 residues pruned to eliminate duplicates T: 26 12.051 1.846 0.362 0.412 0.840 0.560 CB 1.250 24 residues pruned to eliminate duplicates U: 6 6.873 1.405 0.875 0.760 1.000 1.000 CB 0.926 V: 9 5.176 1.661 -0.006 0.459 1.000 0.750 CB 1.156 9 residues pruned to eliminate duplicates W: 8 4.186 1.756 0.207 0.460 0.714 0.429 CB 1.089 X: 9 11.978 2.013 0.635 0.782 0.750 0.500 CB 1.339 Y: 11 22.973 2.045 0.802 0.840 1.000 0.700 CB 1.472 9 residues pruned to eliminate duplicates Z: 7 4.572 1.914 0.163 0.403 0.667 0.500 CB 1.393 Z: 7 9.920 1.714 0.973 0.735 0.833 0.833 CB 1.164 Z: 12 11.950 1.932 0.433 0.440 1.000 0.455 N 1.384 9 residues pruned to eliminate duplicates Z: 9 5.042 1.723 -0.031 0.449 0.875 0.875 CB 1.286 9 residues pruned to eliminate duplicates Z: 11 11.073 1.928 0.297 0.857 1.000 0.900 CB 1.032 Z: 10 11.918 1.896 0.618 0.709 0.889 0.556 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 3.899 1.507 0.209 0.782 0.800 0.800 CB 0.933 Z: 10 6.564 1.648 0.879 0.336 0.889 0.667 CB 0.951 8 residues pruned to eliminate duplicates Z: 9 3.782 1.661 0.220 0.887 0.875 0.750 CB 0.544 Z: 23 15.152 2.025 0.395 0.494 0.864 0.773 CB 1.333 24 residues pruned to eliminate duplicates Z: 10 14.849 1.814 0.845 0.778 1.000 0.778 N 1.157 Z: 8 8.668 1.506 0.570 0.881 1.000 0.857 CB 1.003 Z: 13 16.413 1.979 0.598 0.816 0.917 0.833 CB 1.243 11 residues pruned to eliminate duplicates Z: 16 16.227 1.880 0.450 0.784 0.933 0.733 CB 1.283 22 residues pruned to eliminate duplicates Z: 6 3.696 1.782 0.335 0.844 1.000 0.600 CB 0.517 Z: 8 13.859 1.967 0.635 0.857 1.000 0.571 N 1.199 8 residues pruned to eliminate duplicates Z: 12 13.391 1.813 0.917 0.876 0.909 0.636 CB 0.928 10 residues pruned to eliminate duplicates Z: 36 15.551 1.911 0.444 0.379 0.771 0.571 CB 1.405 36 residues pruned to eliminate duplicates Z: 12 9.737 1.757 0.558 0.809 0.818 0.455 CB 1.002 Z: 10 5.222 1.604 0.229 0.472 0.889 0.667 CB 1.021 10 residues pruned to eliminate duplicates Z: 12 12.119 1.966 0.241 0.585 1.000 0.545 N 1.380 11 residues pruned to eliminate duplicates Z: 10 14.546 1.798 0.846 0.830 1.000 0.556 CB 1.098 9 residues pruned to eliminate duplicates Z: 10 3.693 1.956 -0.090 0.396 0.556 0.333 CB 1.388 10 residues pruned to eliminate duplicates Z: 7 4.745 2.016 -0.117 0.719 0.667 0.333 CB 1.339 7 residues pruned to eliminate duplicates Z: 16 6.454 1.795 0.323 0.430 0.600 0.467 CB 1.257 16 residues pruned to eliminate duplicates Z: 6 3.137 2.003 -0.217 0.788 0.800 0.800 CB 0.868 Z: 8 3.061 1.616 0.018 0.205 0.714 0.571 CB 1.397 Z: 9 11.694 1.998 0.202 0.880 1.000 1.000 CB 1.247 9 residues pruned to eliminate duplicates Z: 11 13.010 1.813 0.654 0.585 0.900 0.700 O 1.406 10 residues pruned to eliminate duplicates Z: 9 10.292 1.745 0.353 0.777 0.875 0.625 CB 1.379 Z: 7 6.518 1.772 0.461 0.896 1.000 1.000 CB 0.736 Z: 6 2.358 1.604 0.317 0.300 0.600 0.600 CB 1.041 Z: 10 17.344 1.991 0.621 0.792 1.000 0.778 CB 1.386 10 residues pruned to eliminate duplicates Z: 11 6.085 1.746 0.530 0.526 0.700 0.600 CB 1.003 Z: 11 7.596 1.888 0.282 0.879 0.700 0.700 CB 1.028 5 residues pruned to eliminate duplicates Z: 12 11.118 1.764 0.620 0.809 0.909 0.636 CB 0.986 12 residues pruned to eliminate duplicates Z: 12 6.901 1.881 0.320 0.361 0.727 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 10 12.007 1.978 0.249 0.891 0.889 0.778 CB 1.310 10 residues pruned to eliminate duplicates Z: 16 16.501 1.882 0.491 0.846 0.933 0.800 CB 1.209 16 residues pruned to eliminate duplicates Z: 8 5.088 1.913 0.495 0.843 1.000 0.857 CB 0.501 8 residues pruned to eliminate duplicates Z: 6 2.922 1.771 0.048 0.417 1.000 0.600 CB 0.768 Z: 7 3.398 1.557 0.742 0.250 0.667 0.333 CB 1.022 Z: 9 5.377 1.785 0.556 0.678 0.750 0.625 CB 0.775 9 residues pruned to eliminate duplicates Z: 26 14.179 1.907 0.355 0.460 0.800 0.680 CB 1.429 25 residues pruned to eliminate duplicates Z: 10 11.599 1.632 0.570 0.795 0.889 0.222 CB 1.310 8 residues pruned to eliminate duplicates Z: 23 10.436 1.684 0.772 0.349 0.727 0.409 CB 1.207 15 residues pruned to eliminate duplicates Z: 14 13.438 1.725 0.948 0.891 0.846 0.692 CB 0.943 12 residues pruned to eliminate duplicates Z: 8 6.432 1.725 0.519 0.391 0.857 0.714 CB 1.215 8 residues pruned to eliminate duplicates Z: 27 13.247 1.944 0.416 0.364 0.846 0.538 CB 1.291 27 residues pruned to eliminate duplicates Z: 13 10.495 1.770 0.520 0.841 1.000 0.667 CB 0.840 13 residues pruned to eliminate duplicates Z: 9 2.621 1.817 -0.039 0.551 0.750 0.375 CB 0.673 Z: 7 5.968 1.551 -0.056 0.836 1.000 0.833 C 1.245 Z: 7 8.149 1.719 0.141 0.777 1.000 0.500 N 1.329 Z: 9 11.247 1.729 0.308 0.850 1.000 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 11 12.869 1.832 0.972 0.795 0.900 0.800 CB 0.966 20 residues pruned to eliminate duplicates Z: 8 3.306 1.481 0.202 0.439 0.714 0.429 O 1.046 9 residues pruned to eliminate duplicates Z: 6 8.436 1.766 0.382 0.833 1.000 0.800 CB 1.160 7 residues pruned to eliminate duplicates Z: 13 12.669 1.830 1.070 0.803 0.750 0.500 CB 0.988 12 residues pruned to eliminate duplicates Z: 7 4.036 1.490 1.041 0.127 0.833 0.167 C 1.037 Z: 6 15.604 2.035 0.756 0.673 1.000 0.800 CA 1.665 Z: 6 4.382 1.596 0.398 0.388 1.000 0.600 CB 0.990 Z: 8 6.095 1.657 0.568 0.489 0.714 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 8 9.330 1.841 0.326 0.439 1.000 0.571 CB 1.538 8 residues pruned to eliminate duplicates Z: 8 6.311 1.768 0.427 0.840 0.857 0.429 CB 0.823 8 residues pruned to eliminate duplicates Z: 9 15.594 1.982 0.595 0.829 1.000 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 32 19.183 2.001 0.443 0.470 0.839 0.548 CB 1.467 34 residues pruned to eliminate duplicates Z: 9 6.185 1.623 0.091 0.743 0.875 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 10.010 1.911 0.184 0.860 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 7 9.343 1.586 0.598 0.608 1.000 0.667 CB 1.358 Z: 8 7.364 1.875 0.401 0.858 0.857 0.857 CB 0.910 Z: 7 3.540 1.773 0.862 0.232 0.500 0.333 CB 1.196 7 1.223 1.382 1.292 0.437 0.667 0.333 CB 0.252 ? Z: 7 3.457 1.815 0.731 0.365 0.500 0.333 CB 1.038 Z: 15 14.855 1.882 0.507 0.833 0.929 0.786 CB 1.131 16 residues pruned to eliminate duplicates Z: 16 16.652 1.865 0.478 0.773 0.933 0.467 CB 1.312 17 residues pruned to eliminate duplicates Z: 10 3.493 1.490 0.287 0.250 0.778 0.333 CB 1.040 Z: 6 6.236 1.677 0.368 0.842 1.000 0.800 CB 0.906 6 residues pruned to eliminate duplicates Z: 9 7.242 1.912 -0.042 0.733 1.000 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 11 3.978 1.557 0.343 0.235 0.700 0.300 N 1.169 Z: 7 3.723 1.642 0.202 0.480 0.833 0.667 N 0.943 Z: 6 4.246 1.657 1.198 0.445 0.600 0.400 N 0.920 6 residues pruned to eliminate duplicates Z: 10 6.801 1.696 0.708 0.716 0.667 0.333 CB 0.965 9 residues pruned to eliminate duplicates Z: 6 3.341 1.394 0.557 0.524 0.600 0.600 N 1.120 Z: 10 9.559 1.649 0.260 0.863 1.000 0.778 CB 1.125 8 residues pruned to eliminate duplicates Z: 6 4.840 1.422 0.407 0.419 1.000 0.400 O 1.178 Z: 6 2.165 1.464 0.276 0.314 0.600 0.600 CB 1.062 Z: 8 7.951 1.807 0.167 0.489 1.000 0.714 CB 1.440 7 residues pruned to eliminate duplicates Z: 9 6.331 1.626 0.778 0.734 0.625 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 9 5.096 1.680 0.500 0.259 0.750 0.250 CB 1.256 Z: 7 4.906 1.978 -0.099 0.459 0.833 0.667 CB 1.405 7 residues pruned to eliminate duplicates Z: 13 12.717 1.846 0.521 0.829 0.917 0.583 CB 1.073 11 residues pruned to eliminate duplicates Z: 7 10.857 1.670 0.778 0.630 1.000 1.000 CA 1.320 6 residues pruned to eliminate duplicates Z: 9 9.793 1.871 0.164 0.836 1.000 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 11 3.717 1.421 0.493 0.427 0.800 0.600 CB 0.747 11 residues pruned to eliminate duplicates Z: 15 14.771 1.679 1.052 0.900 1.000 0.857 CB 0.818 15 residues pruned to eliminate duplicates Z: 7 2.554 1.299 0.202 0.293 0.833 0.333 C 1.010 8 1.330 1.472 0.310 0.282 0.714 0.429 CB 0.467 ? Z: 8 3.515 1.572 0.252 0.342 0.714 0.571 CB 1.122 Z: 10 9.200 1.590 0.736 0.769 0.889 0.556 CB 0.985 10 residues pruned to eliminate duplicates Z: 6 4.114 1.515 0.461 0.583 0.800 0.600 CB 0.959 4 residues pruned to eliminate duplicates Z: 6 2.243 1.296 0.234 0.306 0.800 0.600 CB 0.973 Z: 11 17.467 1.891 0.858 0.848 1.000 0.900 CB 1.166 7 residues pruned to eliminate duplicates Z: 22 7.426 1.717 0.559 0.446 0.714 0.429 CB 0.896 13 residues pruned to eliminate duplicates Z: 12 8.746 1.840 0.370 0.532 0.909 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 16 6.156 1.803 0.247 0.201 0.800 0.333 CB 1.260 6 residues pruned to eliminate duplicates Z: 9 4.013 1.889 0.264 0.843 0.875 0.875 CB 0.506 5 residues pruned to eliminate duplicates Z: 6 2.329 1.084 0.109 0.479 1.000 0.600 O 0.885 6 1.820 1.411 0.880 0.292 0.600 0.600 CB 0.646 ? Z: 9 4.313 1.730 0.320 0.299 0.875 0.250 CB 0.956 Z: 7 7.303 1.691 0.512 0.373 1.000 0.500 CA 1.336 9 residues pruned to eliminate duplicates Z: 10 4.018 1.759 0.490 0.194 0.556 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 16 12.446 1.839 0.582 0.684 0.800 0.533 CB 1.166 16 residues pruned to eliminate duplicates Z: 14 10.892 1.663 0.501 0.844 1.000 0.769 CB 0.900 Z: 17 15.626 1.743 0.935 0.875 0.875 0.562 CB 0.962 16 residues pruned to eliminate duplicates Z: 9 4.677 1.678 0.089 0.376 1.000 0.250 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 3.610 1.536 0.363 0.876 0.800 0.800 CB 0.701 Z: 8 5.967 1.163 0.728 0.742 1.000 0.857 CB 0.903 Z: 7 5.891 1.854 0.129 0.654 1.000 0.833 CB 0.996 6 residues pruned to eliminate duplicates Z: 7 7.456 1.769 0.082 0.634 1.000 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 3.812 1.833 0.114 0.461 1.000 0.600 CB 0.868 Z: 6 2.460 1.304 0.655 0.385 1.000 0.600 N 0.576 Z: 6 3.804 1.594 0.317 0.421 0.800 0.600 N 1.100 6 residues pruned to eliminate duplicates Z: 7 6.481 1.524 0.384 0.647 1.000 0.667 CB 1.094 6 residues pruned to eliminate duplicates Z: 12 5.856 1.863 0.145 0.296 0.818 0.545 CB 1.271 12 residues pruned to eliminate duplicates Z: 8 7.102 1.588 0.191 0.882 1.000 0.857 CB 1.027 13 residues pruned to eliminate duplicates Z: 12 5.667 1.406 0.581 0.301 0.909 0.545 N 1.055 Z: 11 4.843 1.643 0.405 0.311 0.900 0.700 CB 0.909 11 residues pruned to eliminate duplicates Z: 7 4.798 1.759 0.066 0.407 0.833 0.667 CA 1.382 7 residues pruned to eliminate duplicates Z: 9 2.803 1.336 0.498 0.226 0.625 0.250 C 1.091 7 1.946 1.278 0.131 0.413 0.667 0.333 N 0.902 ? Z: 7 7.404 1.408 0.767 0.551 1.000 0.667 C 1.156 6 residues pruned to eliminate duplicates Z: 11 5.094 1.589 0.395 0.392 0.600 0.300 N 1.358 9 residues pruned to eliminate duplicates Z: 9 3.523 1.465 0.422 0.261 0.750 0.375 CB 1.047 Z: 10 4.413 1.482 0.509 0.242 0.778 0.444 CB 1.140 10 residues pruned to eliminate duplicates Z: 22 7.471 1.576 0.451 0.402 0.714 0.381 N 1.106 40 residues pruned to eliminate duplicates Z: 13 5.801 1.493 0.501 0.290 0.917 0.417 CB 1.033 13 residues pruned to eliminate duplicates Z: 9 2.906 1.615 0.242 0.187 0.750 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 15 7.087 1.855 0.174 0.480 0.786 0.571 CB 1.130 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 14.369 1.812 0.561 0.815 1.000 0.500 CB 1.366 9 residues pruned to eliminate duplicates Z: 8 11.872 1.813 0.671 0.820 0.857 0.571 N 1.310 8 residues pruned to eliminate duplicates Z: 8 10.605 1.827 0.678 0.817 0.714 0.571 N 1.390 8 residues pruned to eliminate duplicates Z: 7 9.906 1.953 0.714 0.766 0.667 0.667 N 1.431 7 residues pruned to eliminate duplicates Z: 9 10.042 1.906 0.568 0.565 1.000 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 13.456 1.986 0.681 0.557 0.875 0.250 CB 1.541 9 residues pruned to eliminate duplicates Z: 10 14.956 1.853 0.479 0.818 1.000 0.556 CB 1.380 10 residues pruned to eliminate duplicates Z: 8 13.485 1.906 0.762 0.738 0.857 0.429 CB 1.430 8 residues pruned to eliminate duplicates Z: 6 7.483 1.736 0.068 0.789 1.000 0.800 CB 1.400 6 residues pruned to eliminate duplicates Z: 7 8.430 1.842 0.136 0.661 1.000 0.500 N 1.416 7 residues pruned to eliminate duplicates Z: 12 6.943 1.697 0.145 0.419 0.909 0.545 N 1.289 8 residues pruned to eliminate duplicates Z: 15 12.776 1.549 0.555 0.793 1.000 0.643 CB 1.096 13 residues pruned to eliminate duplicates Z: 14 11.949 1.553 0.389 0.865 1.000 0.462 N 1.126 14 residues pruned to eliminate duplicates Z: 9 11.969 1.792 0.344 0.661 1.000 0.375 N 1.513 9 residues pruned to eliminate duplicates Z: 9 7.953 1.610 0.384 0.641 0.875 0.375 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 7.602 1.555 0.388 0.640 0.875 0.625 CB 1.248 9 residues pruned to eliminate duplicates Z: 7 3.116 1.448 0.480 0.477 0.667 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 7 4.638 1.364 0.478 0.548 1.000 0.667 CB 0.896 6 residues pruned to eliminate duplicates Z: 15 13.702 1.551 0.678 0.805 1.000 0.643 CB 1.078 16 residues pruned to eliminate duplicates Z: 16 14.503 1.517 0.640 0.822 1.000 0.600 CB 1.139 16 residues pruned to eliminate duplicates Z: 15 19.669 1.972 0.421 0.874 1.000 0.929 CB 1.365 16 residues pruned to eliminate duplicates Z: 15 17.360 1.942 0.476 0.834 1.000 0.643 CB 1.213 14 residues pruned to eliminate duplicates Z: 17 16.805 1.856 0.487 0.819 1.000 0.500 CB 1.154 17 residues pruned to eliminate duplicates Z: 16 19.181 1.924 0.505 0.830 1.000 0.600 CB 1.286 16 residues pruned to eliminate duplicates Z: 17 15.892 1.833 0.437 0.875 1.000 0.688 CB 1.096 17 residues pruned to eliminate duplicates Z: 10 8.494 1.807 0.282 0.777 1.000 0.778 CB 0.957 10 residues pruned to eliminate duplicates Z: 19 10.322 1.862 0.490 0.472 0.722 0.389 CB 1.249 19 residues pruned to eliminate duplicates Z: 18 11.769 1.961 0.397 0.545 0.765 0.529 N 1.303 18 residues pruned to eliminate duplicates Z: 18 11.860 1.953 0.519 0.536 0.765 0.529 CB 1.225 18 residues pruned to eliminate duplicates Z: 15 14.455 1.932 0.349 0.674 0.857 0.500 N 1.473 16 residues pruned to eliminate duplicates Z: 15 17.443 1.926 0.468 0.806 1.000 0.714 CB 1.262 14 residues pruned to eliminate duplicates Z: 17 18.519 1.846 0.570 0.832 1.000 0.625 CB 1.199 17 residues pruned to eliminate duplicates Z: 17 19.521 1.856 0.580 0.856 1.000 0.875 CB 1.228 17 residues pruned to eliminate duplicates Z: 17 12.049 1.821 0.559 0.561 0.812 0.500 CB 1.230 17 residues pruned to eliminate duplicates Z: 9 7.981 1.729 0.365 0.387 0.875 0.500 O 1.540 9 residues pruned to eliminate duplicates Z: 9 9.714 1.807 0.434 0.484 0.875 0.500 CB 1.541 9 residues pruned to eliminate duplicates Z: 6 3.859 1.519 0.398 0.347 0.800 0.800 CA 1.198 6 residues pruned to eliminate duplicates Z: 15 5.655 1.810 0.199 0.342 0.714 0.429 CB 1.158 15 residues pruned to eliminate duplicates Z: 9 7.930 1.710 0.251 0.504 1.000 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 8 9.624 1.763 0.294 0.547 1.000 0.571 CB 1.523 8 residues pruned to eliminate duplicates Z: 7 9.864 1.907 0.249 0.503 1.000 0.667 CB 1.685 7 residues pruned to eliminate duplicates Z: 10 4.752 1.661 0.247 0.334 0.778 0.111 N 1.179 Z: 9 4.635 1.427 0.260 0.786 1.000 0.625 CB 0.709 7 residues pruned to eliminate duplicates Z: 12 7.226 1.716 0.054 0.603 0.909 0.545 CB 1.202 32 residues pruned to eliminate duplicates Z: 7 9.798 1.907 0.385 0.805 1.000 0.833 N 1.161 8 residues pruned to eliminate duplicates Z: 6 11.202 2.088 0.511 0.804 1.000 1.000 CB 1.218 9 residues pruned to eliminate duplicates Z: 7 11.810 1.990 0.437 0.786 1.000 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 10.327 2.010 0.349 0.871 1.000 1.000 CB 1.134 7 residues pruned to eliminate duplicates Z: 12 6.086 1.642 0.375 0.469 0.818 0.636 CB 1.026 12 residues pruned to eliminate duplicates Z: 11 7.212 1.796 0.415 0.623 1.000 0.600 CB 0.800 8 residues pruned to eliminate duplicates Z: 12 9.661 1.838 0.151 0.777 0.909 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 10 9.841 1.802 0.364 0.654 0.889 0.556 CB 1.301 10 residues pruned to eliminate duplicates Z: 9 6.986 1.863 0.590 0.456 0.875 0.250 CB 0.997 9 residues pruned to eliminate duplicates Z: 7 6.473 2.029 0.339 0.617 0.833 0.500 N 1.045 7 residues pruned to eliminate duplicates Z: 7 10.005 2.065 0.570 0.855 1.000 1.000 CB 0.930 7 residues pruned to eliminate duplicates Z: 9 8.075 1.772 0.326 0.775 0.875 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 9 6.997 1.982 0.388 0.679 0.875 0.625 CB 0.872 9 residues pruned to eliminate duplicates Z: 14 11.406 1.827 0.577 0.724 0.846 0.692 CB 1.059 13 residues pruned to eliminate duplicates Z: 12 14.439 1.869 0.774 0.915 1.000 1.000 CB 0.928 16 residues pruned to eliminate duplicates Z: 10 14.074 2.041 0.587 0.864 1.000 0.778 CB 1.062 10 residues pruned to eliminate duplicates Z: 6 2.805 1.757 0.682 0.492 1.000 0.800 CB 0.428 6 residues pruned to eliminate duplicates 6 1.168 1.704 0.674 0.601 1.000 0.600 CB 0.166 ? Z: 6 8.551 1.502 1.221 0.824 1.000 1.000 N 0.866 5 residues pruned to eliminate duplicates Z: 10 7.819 1.618 0.588 0.836 1.000 0.778 CB 0.759 10 residues pruned to eliminate duplicates Z: 10 9.562 1.647 0.669 0.696 0.889 0.556 CB 1.090 10 residues pruned to eliminate duplicates Z: 6 5.082 1.723 0.588 0.785 0.800 0.400 N 0.808 6 residues pruned to eliminate duplicates Z: 10 11.262 1.679 0.633 0.824 0.778 0.556 CB 1.330 10 residues pruned to eliminate duplicates Z: 10 11.493 1.611 0.776 0.693 0.889 0.556 N 1.263 10 residues pruned to eliminate duplicates Z: 11 11.606 1.690 0.605 0.715 0.900 0.500 N 1.237 11 residues pruned to eliminate duplicates Z: 14 7.733 1.613 0.599 0.571 0.769 0.385 N 1.009 14 residues pruned to eliminate duplicates Z: 11 12.237 1.637 0.579 0.843 0.900 0.600 CB 1.239 11 residues pruned to eliminate duplicates Z: 13 12.143 1.629 0.475 0.812 0.917 0.500 CB 1.213 13 residues pruned to eliminate duplicates Z: 8 6.111 1.580 0.518 0.391 1.000 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 10 9.760 1.773 0.524 0.848 1.000 0.667 CB 0.893 10 residues pruned to eliminate duplicates Z: 7 7.249 1.831 0.577 0.526 0.833 0.667 CB 1.198 7 residues pruned to eliminate duplicates Z: 11 10.487 1.906 0.675 0.591 0.800 0.500 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 11.057 1.915 0.609 0.769 0.889 0.667 CB 1.061 10 residues pruned to eliminate duplicates Z: 10 13.273 1.881 0.782 0.788 0.889 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 14 10.217 1.705 0.589 0.671 0.846 0.769 N 1.056 14 residues pruned to eliminate duplicates Z: 10 13.657 1.886 0.539 0.662 0.889 0.667 N 1.518 10 residues pruned to eliminate duplicates Z: 9 11.307 1.758 0.485 0.842 0.875 0.750 N 1.304 9 residues pruned to eliminate duplicates Z: 14 14.713 1.915 0.474 0.840 0.923 0.846 CB 1.169 14 residues pruned to eliminate duplicates Z: 10 5.472 1.930 0.438 0.292 0.778 0.556 CB 1.066 10 residues pruned to eliminate duplicates Z: 8 6.307 1.923 0.436 0.313 0.857 0.429 CB 1.238 Z: 6 3.686 1.426 0.473 0.465 1.000 0.800 N 0.813 6 residues pruned to eliminate duplicates Z: 14 6.975 1.841 0.149 0.375 0.846 0.538 N 1.234 14 residues pruned to eliminate duplicates Z: 15 9.476 1.730 0.538 0.543 0.857 0.714 N 1.065 14 residues pruned to eliminate duplicates Z: 9 12.845 1.964 0.473 0.810 0.875 0.375 CB 1.369 11 residues pruned to eliminate duplicates Z: 9 12.383 1.995 0.443 0.801 1.000 0.375 CB 1.170 9 residues pruned to eliminate duplicates Z: 11 11.219 1.703 0.580 0.772 1.000 0.800 CB 1.037 10 residues pruned to eliminate duplicates Z: 8 12.612 2.061 0.290 0.781 1.000 0.714 CB 1.400 8 residues pruned to eliminate duplicates Z: 11 12.473 1.927 0.314 0.713 1.000 0.800 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 12.011 1.981 0.267 0.870 1.000 0.889 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 9.850 1.874 0.475 0.676 0.900 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 10 11.162 1.963 0.244 0.839 1.000 1.000 CB 1.138 10 residues pruned to eliminate duplicates Z: 11 9.926 1.851 0.321 0.821 0.900 0.600 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 5.851 1.745 0.780 0.439 0.667 0.222 N 1.003 10 residues pruned to eliminate duplicates Z: 10 10.823 1.981 0.286 0.770 1.000 0.778 CB 1.115 10 residues pruned to eliminate duplicates Z: 8 4.088 1.825 0.369 0.612 0.571 0.143 N 0.974 8 residues pruned to eliminate duplicates Z: 12 8.405 1.797 0.418 0.695 0.818 0.636 CB 1.017 12 residues pruned to eliminate duplicates Z: 12 8.379 1.847 0.288 0.725 0.818 0.636 CB 1.059 12 residues pruned to eliminate duplicates Z: 10 9.224 1.839 0.575 0.803 0.889 0.667 CB 0.916 10 residues pruned to eliminate duplicates Z: 14 6.778 1.781 0.431 0.594 0.692 0.538 CB 0.974 14 residues pruned to eliminate duplicates Z: 12 11.045 1.838 0.471 0.703 0.909 0.636 CB 1.127 12 residues pruned to eliminate duplicates Z: 9 11.137 1.850 0.361 0.666 0.875 0.625 N 1.533 9 residues pruned to eliminate duplicates Z: 12 9.741 1.817 0.701 0.484 0.818 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 11 11.699 1.813 0.732 0.622 0.900 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 11.927 1.877 0.756 0.616 0.800 0.600 N 1.282 11 residues pruned to eliminate duplicates Z: 10 2.590 1.598 0.343 0.056 0.667 0.222 CB 1.086 3 residues pruned to eliminate duplicates Z: 6 14.347 1.851 1.025 0.734 1.000 0.600 CB 1.387 13 residues pruned to eliminate duplicates Z: 6 6.290 1.861 0.862 0.235 0.800 0.400 CA 1.380 6 residues pruned to eliminate duplicates Z: 13 7.406 1.889 0.291 0.258 0.833 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 6 2.789 1.764 -0.288 0.335 1.000 0.200 CB 1.188 6 residues pruned to eliminate duplicates Z: 9 8.644 1.988 0.170 0.403 0.875 0.500 CB 1.663 9 residues pruned to eliminate duplicates Z: 9 7.884 1.997 0.409 0.318 0.750 0.375 N 1.615 10 residues pruned to eliminate duplicates Z: 6 2.322 1.854 0.106 0.350 0.600 0.400 CB 0.993 5 residues pruned to eliminate duplicates Z: 12 7.851 1.592 0.073 0.827 0.909 0.727 N 1.148 6 residues pruned to eliminate duplicates Z: 9 6.015 1.617 0.057 0.822 1.000 0.875 CB 0.940 9 residues pruned to eliminate duplicates Z: 8 7.729 1.700 0.316 0.583 1.000 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 8 4.589 1.669 0.058 0.828 1.000 1.000 CB 0.740 8 residues pruned to eliminate duplicates Z: 10 5.310 1.562 0.298 0.465 0.778 0.444 O 1.164 9 residues pruned to eliminate duplicates Z: 7 5.123 1.577 0.092 0.708 1.000 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 8 7.607 1.464 0.322 0.724 1.000 0.429 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 7.141 1.478 0.524 0.712 1.000 0.714 CB 0.989 8 residues pruned to eliminate duplicates Z: 7 6.715 1.775 0.392 0.389 1.000 0.333 CB 1.249 7 residues pruned to eliminate duplicates Z: 12 5.703 1.862 0.260 0.161 0.909 0.273 N 1.219 12 residues pruned to eliminate duplicates Z: 7 3.250 1.590 0.061 0.326 0.833 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 2.718 1.768 0.313 0.221 0.833 0.167 N 0.796 8 residues pruned to eliminate duplicates Z: 15 10.931 1.779 0.308 0.821 0.929 0.714 CB 1.024 15 residues pruned to eliminate duplicates Z: 17 9.601 1.754 0.298 0.570 0.875 0.500 CB 1.126 17 residues pruned to eliminate duplicates Z: 17 11.522 1.858 0.575 0.509 0.938 0.500 CB 1.040 17 residues pruned to eliminate duplicates Z: 14 8.973 1.851 0.434 0.675 0.846 0.462 CB 0.943 14 residues pruned to eliminate duplicates Z: 23 12.701 1.838 0.655 0.520 0.818 0.500 CB 1.066 23 residues pruned to eliminate duplicates Z: 18 11.680 1.925 0.610 0.647 0.824 0.529 CB 0.968 18 residues pruned to eliminate duplicates Z: 22 12.871 1.845 0.821 0.565 0.810 0.571 CB 0.969 21 residues pruned to eliminate duplicates Z: 12 16.268 1.852 0.963 0.927 1.000 0.909 CB 0.945 12 residues pruned to eliminate duplicates Z: 16 11.555 1.791 0.850 0.636 0.867 0.600 CB 0.914 16 residues pruned to eliminate duplicates Z: 39 11.190 1.794 0.464 0.440 0.711 0.500 CB 1.034 62 residues pruned to eliminate duplicates Z: 20 11.408 1.841 0.730 0.516 0.789 0.526 CB 1.025 Z: 15 17.682 1.713 1.134 0.878 1.000 0.786 CB 0.938 20 residues pruned to eliminate duplicates Z: 13 14.316 1.850 0.957 0.763 0.917 0.667 CB 0.986 13 residues pruned to eliminate duplicates Z: 19 11.435 1.850 0.694 0.608 0.778 0.444 CB 0.998 19 residues pruned to eliminate duplicates 7 1.270 1.238 0.426 0.202 0.500 0.167 CB 0.837 ? Z: 18 7.848 1.765 0.340 0.428 0.765 0.471 N 1.134 6 residues pruned to eliminate duplicates Z: 21 13.032 1.889 0.163 0.755 0.900 0.650 CB 1.174 39 residues pruned to eliminate duplicates Z: 11 4.969 1.878 -0.126 0.529 0.900 0.400 CB 1.034 7 residues pruned to eliminate duplicates Z: 10 11.694 2.115 0.279 0.766 0.778 0.778 CB 1.464 10 residues pruned to eliminate duplicates Z: 16 12.281 2.019 0.468 0.636 0.800 0.600 CB 1.177 16 residues pruned to eliminate duplicates Z: 14 9.289 2.093 0.314 0.673 0.846 0.692 CB 0.944 14 residues pruned to eliminate duplicates Z: 14 13.199 2.090 0.594 0.700 0.846 0.615 CB 1.082 14 residues pruned to eliminate duplicates Z: 15 13.729 2.107 0.317 0.746 0.857 0.429 CB 1.237 15 residues pruned to eliminate duplicates Z: 18 11.073 1.986 0.250 0.551 0.941 0.647 CB 1.094 20 residues pruned to eliminate duplicates Z: 13 20.234 2.018 0.621 0.810 1.000 0.583 CB 1.362 15 residues pruned to eliminate duplicates Z: 12 22.028 2.011 0.659 0.801 1.000 0.636 CA 1.530 12 residues pruned to eliminate duplicates Z: 16 14.537 1.970 0.594 0.475 0.933 0.400 CB 1.314 16 residues pruned to eliminate duplicates Z: 19 19.978 1.998 0.650 0.715 1.000 0.667 CB 1.175 19 residues pruned to eliminate duplicates Z: 13 17.914 2.037 0.705 0.706 0.917 0.500 CB 1.348 13 residues pruned to eliminate duplicates Z: 12 10.801 1.801 0.787 0.452 0.818 0.455 CB 1.299 11 residues pruned to eliminate duplicates Z: 15 20.296 1.945 0.764 0.835 0.857 0.571 CB 1.381 15 residues pruned to eliminate duplicates Z: 14 12.391 1.993 0.431 0.810 0.846 0.692 CB 1.087 14 residues pruned to eliminate duplicates Z: 15 17.530 1.951 0.680 0.883 1.000 0.786 CB 1.034 15 residues pruned to eliminate duplicates Z: 9 11.800 1.787 0.589 0.817 1.000 0.750 CB 1.116 9 residues pruned to eliminate duplicates Z: 15 7.854 1.866 0.413 0.459 0.714 0.357 CB 1.163 15 residues pruned to eliminate duplicates Z: 22 12.749 1.879 0.301 0.629 0.810 0.524 CB 1.245 22 residues pruned to eliminate duplicates Z: 33 18.790 2.006 0.451 0.419 0.844 0.469 CB 1.472 32 residues pruned to eliminate duplicates Z: 6 8.338 1.845 0.602 0.468 1.000 0.600 CA 1.304 6 residues pruned to eliminate duplicates Z: 27 14.774 1.963 0.366 0.430 0.846 0.615 CB 1.373 27 residues pruned to eliminate duplicates Z: 26 14.412 1.919 0.521 0.480 0.800 0.640 CB 1.260 26 residues pruned to eliminate duplicates Z: 27 12.170 1.943 0.398 0.414 0.692 0.538 CB 1.390 27 residues pruned to eliminate duplicates Z: 24 16.866 1.991 0.486 0.512 0.870 0.696 CB 1.351 24 residues pruned to eliminate duplicates Z: 30 19.089 2.084 0.536 0.430 0.793 0.586 CB 1.502 30 residues pruned to eliminate duplicates Z: 34 16.998 1.994 0.452 0.441 0.788 0.576 CB 1.379 35 residues pruned to eliminate duplicates Z: 7 4.630 1.410 0.373 0.486 1.000 0.667 CA 0.990 Z: 28 15.565 1.958 0.393 0.431 0.815 0.593 CB 1.447 35 residues pruned to eliminate duplicates Z: 33 15.749 1.933 0.476 0.402 0.750 0.531 CB 1.443 33 residues pruned to eliminate duplicates Z: 36 15.630 1.880 0.640 0.347 0.800 0.600 CB 1.264 36 residues pruned to eliminate duplicates Z: 15 14.620 1.979 0.621 0.437 0.857 0.500 CB 1.517 15 residues pruned to eliminate duplicates Z: 27 16.592 1.977 0.499 0.435 0.885 0.654 CB 1.327 27 residues pruned to eliminate duplicates Z: 20 15.668 1.986 0.451 0.498 0.842 0.579 CB 1.483 20 residues pruned to eliminate duplicates Z: 6 3.777 1.577 0.612 0.453 0.600 0.200 CA 1.161 6 residues pruned to eliminate duplicates Z: 31 20.446 2.044 0.443 0.490 0.900 0.667 CB 1.420 31 residues pruned to eliminate duplicates Z: 12 7.535 2.018 0.726 0.369 0.545 0.273 CB 1.375 12 residues pruned to eliminate duplicates Z: 10 10.552 2.116 0.635 0.441 0.667 0.222 CA 1.620 12 residues pruned to eliminate duplicates Z: 7 10.759 1.976 0.458 0.894 1.000 0.667 CB 1.094 7 residues pruned to eliminate duplicates Z: 12 9.299 1.864 0.609 0.448 0.727 0.545 CB 1.357 11 residues pruned to eliminate duplicates Z: 10 16.268 2.002 0.749 0.806 1.000 0.556 N 1.186 8 residues pruned to eliminate duplicates Z: 10 14.984 2.019 0.607 0.804 1.000 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 36 23.659 2.033 0.515 0.545 0.829 0.714 CB 1.500 36 residues pruned to eliminate duplicates Z: 10 18.700 2.040 0.808 0.800 1.000 0.778 N 1.301 10 residues pruned to eliminate duplicates Z: 10 15.852 2.001 0.880 0.794 0.889 0.778 N 1.221 10 residues pruned to eliminate duplicates Z: 25 20.195 1.962 0.749 0.525 0.875 0.625 CB 1.340 25 residues pruned to eliminate duplicates Z: 12 16.284 1.889 1.028 0.764 0.909 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 14 17.758 1.998 0.714 0.641 0.923 0.692 N 1.366 14 residues pruned to eliminate duplicates 281 residues left after pruning, divided into chains as follows: A: 12 B: 10 C: 10 D: 6 E: 6 F: 7 G: 10 H: 15 I: 16 J: 9 K: 7 L: 13 M: 13 N: 16 O: 11 P: 15 Q: 15 R: 22 S: 45 T: 6 U: 17 CC for partial structure against native data = 21.00 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.521, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.606, Connect. = 0.729 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.764 for dens.mod. cycle 4 = 0.300, Contrast = 0.676, Connect. = 0.768 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.672, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.669, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2698 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 501 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 17.542 1.952 0.558 0.829 0.929 0.643 CB 1.249 B: 9 10.763 1.969 0.591 0.851 1.000 0.875 CB 0.899 C: 10 12.844 1.955 0.508 0.913 1.000 1.000 CB 1.027 7 residues pruned to eliminate duplicates D: 7 7.134 1.932 0.153 0.890 1.000 1.000 CB 0.941 E: 6 4.333 1.703 0.181 0.355 0.800 0.200 N 1.409 F: 11 13.910 1.882 0.367 0.915 1.000 1.000 CB 1.209 10 residues pruned to eliminate duplicates G: 8 6.849 1.570 0.188 0.789 0.857 0.571 N 1.256 H: 8 9.954 1.840 0.384 0.483 1.000 0.857 CB 1.503 I: 13 6.233 1.853 0.134 0.455 1.000 0.667 CB 0.897 J: 15 12.662 1.891 0.274 0.851 0.929 0.714 CB 1.120 8 residues pruned to eliminate duplicates K: 8 8.798 1.938 0.293 0.421 0.857 0.571 N 1.680 8 residues pruned to eliminate duplicates L: 22 10.237 2.026 0.264 0.476 0.762 0.667 CB 1.173 M: 14 10.423 1.846 0.224 0.456 1.000 0.538 N 1.339 N: 8 9.438 2.125 0.410 0.876 1.000 0.857 CB 0.865 8 residues pruned to eliminate duplicates O: 25 11.725 1.948 0.304 0.435 0.875 0.583 CB 1.152 14 residues pruned to eliminate duplicates P: 6 7.246 1.934 0.123 0.847 1.000 1.000 CB 1.107 Q: 8 7.145 1.768 0.208 0.782 1.000 0.571 CB 0.986 R: 14 17.895 1.942 0.717 0.841 0.846 0.615 CB 1.311 13 residues pruned to eliminate duplicates S: 7 6.985 1.788 0.194 0.859 1.000 0.667 CB 0.983 7 residues pruned to eliminate duplicates T: 11 8.828 2.042 0.151 0.537 0.800 0.500 CB 1.432 11 residues pruned to eliminate duplicates U: 11 9.876 1.891 0.361 0.800 0.900 0.400 CB 1.037 V: 14 16.915 1.860 0.490 0.818 0.923 0.769 CB 1.392 W: 12 15.609 1.879 0.888 0.888 0.909 0.818 CB 1.052 X: 10 12.283 1.911 0.609 0.887 1.000 0.778 CB 0.960 10 residues pruned to eliminate duplicates Y: 13 7.379 1.854 0.157 0.311 0.917 0.583 N 1.336 13 residues pruned to eliminate duplicates Z: 6 5.318 1.921 0.094 0.441 0.800 0.400 N 1.504 Z: 12 7.353 2.015 0.205 0.303 0.818 0.364 CB 1.389 12 residues pruned to eliminate duplicates Z: 7 3.950 1.787 0.308 0.852 1.000 0.833 CB 0.510 Z: 8 5.818 1.596 0.269 0.685 0.714 0.429 CB 1.283 Z: 6 7.692 1.906 0.493 0.611 0.800 0.600 CA 1.360 Z: 15 14.763 1.877 0.656 0.773 1.000 0.714 CB 0.997 14 residues pruned to eliminate duplicates Z: 11 6.160 1.720 0.513 0.499 0.700 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 16 9.880 1.912 0.278 0.426 1.000 0.467 CB 1.128 16 residues pruned to eliminate duplicates Z: 7 5.066 1.892 0.259 0.422 0.667 0.667 N 1.413 6 residues pruned to eliminate duplicates Z: 7 8.777 1.825 0.484 0.589 1.000 0.833 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 6.243 1.998 -0.004 0.698 0.800 0.800 N 1.464 Z: 8 9.534 1.805 0.577 0.748 0.857 0.714 CB 1.183 Z: 14 14.642 1.850 0.452 0.861 0.923 0.846 CB 1.204 14 residues pruned to eliminate duplicates Z: 11 13.267 1.840 0.386 0.806 0.800 0.600 N 1.575 11 residues pruned to eliminate duplicates Z: 11 18.754 2.155 0.358 0.843 1.000 0.900 CB 1.509 11 residues pruned to eliminate duplicates Z: 6 8.775 1.840 0.362 0.784 1.000 0.800 CB 1.220 Z: 10 9.621 1.835 0.280 0.785 0.889 0.667 CB 1.196 Z: 13 7.426 1.984 0.296 0.463 0.833 0.500 CB 1.038 Z: 15 10.322 1.782 0.549 0.800 0.929 0.500 CB 0.828 15 residues pruned to eliminate duplicates Z: 12 7.547 1.808 0.262 0.904 1.000 1.000 CB 0.711 10 residues pruned to eliminate duplicates Z: 8 10.062 1.737 0.267 0.849 0.857 0.857 O 1.494 8 residues pruned to eliminate duplicates Z: 6 4.905 1.518 0.794 0.283 0.800 0.600 CB 1.285 Z: 15 28.124 2.028 0.864 0.858 1.000 0.857 CB 1.464 15 residues pruned to eliminate duplicates Z: 10 12.159 1.879 0.536 0.786 0.889 0.556 CB 1.229 Z: 14 20.041 1.891 0.735 0.798 1.000 0.692 CA 1.305 13 residues pruned to eliminate duplicates Z: 6 4.681 1.448 0.663 0.293 1.000 0.400 CB 1.096 Z: 9 7.642 1.826 0.402 0.845 0.875 0.750 CB 0.897 9 residues pruned to eliminate duplicates Z: 6 6.598 1.783 0.326 0.803 1.000 0.600 CB 0.958 Z: 11 17.386 2.068 0.974 0.805 0.900 0.400 CB 1.147 11 residues pruned to eliminate duplicates Z: 7 12.515 1.856 0.472 0.893 1.000 1.000 N 1.343 6 residues pruned to eliminate duplicates Z: 9 7.290 1.684 0.682 0.697 0.750 0.375 CB 1.014 9 residues pruned to eliminate duplicates Z: 13 11.154 1.841 0.167 0.872 0.917 0.917 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 9.698 1.593 0.339 0.881 0.900 0.600 N 1.157 Z: 8 3.405 2.156 0.092 0.803 0.857 0.571 CB 0.490 8 residues pruned to eliminate duplicates Z: 9 7.364 1.768 0.136 0.822 0.875 0.625 CB 1.120 8 residues pruned to eliminate duplicates Z: 20 10.075 1.898 0.250 0.403 0.895 0.474 CB 1.206 20 residues pruned to eliminate duplicates Z: 7 8.320 1.778 0.321 0.677 0.833 0.500 N 1.474 5 residues pruned to eliminate duplicates Z: 13 9.816 1.642 0.386 0.766 0.833 0.500 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 4.869 2.099 0.222 0.832 1.000 0.667 CB 0.582 7 residues pruned to eliminate duplicates Z: 6 4.907 2.034 0.130 0.706 0.600 0.600 CB 1.319 6 residues pruned to eliminate duplicates Z: 13 13.245 1.856 0.325 0.849 1.000 0.750 CB 1.152 13 residues pruned to eliminate duplicates Z: 8 10.541 1.814 0.490 0.850 0.857 0.714 CB 1.274 9 residues pruned to eliminate duplicates Z: 12 19.253 1.889 1.025 0.922 1.000 0.818 CB 1.067 14 residues pruned to eliminate duplicates Z: 13 7.966 1.511 0.063 0.819 0.917 0.583 N 1.184 13 residues pruned to eliminate duplicates Z: 8 5.089 1.706 0.298 0.525 0.714 0.714 CB 1.187 Z: 7 3.742 1.541 -0.154 0.410 1.000 0.333 N 1.287 Z: 13 7.201 1.510 0.650 0.438 0.750 0.417 CB 1.186 13 residues pruned to eliminate duplicates Z: 7 4.861 1.757 0.102 0.625 0.833 0.667 CB 1.093 7 residues pruned to eliminate duplicates Z: 26 11.315 1.872 0.251 0.445 0.840 0.560 CB 1.217 26 residues pruned to eliminate duplicates Z: 15 19.228 1.997 0.699 0.853 1.000 0.714 CB 1.120 16 residues pruned to eliminate duplicates Z: 6 4.232 1.673 -0.028 0.707 0.800 0.400 CB 1.206 6 residues pruned to eliminate duplicates Z: 8 8.674 1.641 0.956 0.384 0.857 0.286 N 1.347 Z: 6 3.635 1.905 0.117 0.691 1.000 0.400 CB 0.642 Z: 19 10.618 1.973 0.147 0.527 0.833 0.667 CB 1.292 21 residues pruned to eliminate duplicates Z: 6 3.657 1.702 0.575 0.281 0.800 0.400 CB 0.977 Z: 10 14.272 1.957 0.562 0.880 1.000 0.778 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 4.894 1.629 0.351 0.729 0.600 0.600 N 1.348 6 residues pruned to eliminate duplicates Z: 7 4.685 1.792 0.152 0.414 0.833 0.833 CB 1.216 7 residues pruned to eliminate duplicates Z: 10 11.716 2.074 0.664 0.913 1.000 1.000 CB 0.801 10 residues pruned to eliminate duplicates Z: 11 6.300 1.515 0.556 0.705 0.900 0.600 CB 0.779 Z: 9 4.934 1.633 0.620 0.363 0.625 0.375 CB 1.222 Z: 22 9.716 1.909 0.326 0.409 0.762 0.524 CB 1.210 22 residues pruned to eliminate duplicates Z: 13 5.176 1.587 0.269 0.557 0.833 0.333 CB 0.843 13 residues pruned to eliminate duplicates Z: 13 16.465 1.807 0.610 0.857 0.917 0.833 CB 1.313 13 residues pruned to eliminate duplicates Z: 7 6.572 1.695 0.218 0.824 0.833 0.833 CB 1.177 4 residues pruned to eliminate duplicates Z: 7 5.931 1.765 0.203 0.564 1.000 0.500 CB 1.071 Z: 10 6.369 1.629 0.433 0.391 0.778 0.556 N 1.313 7 residues pruned to eliminate duplicates Z: 6 2.606 1.382 -0.084 0.531 1.000 0.400 CB 0.893 Z: 6 7.402 1.715 0.440 0.618 1.000 0.800 CB 1.199 Z: 6 2.271 1.332 1.055 0.306 0.600 0.400 CA 0.767 Z: 8 3.053 1.507 0.535 0.339 0.714 0.429 CB 0.832 Z: 11 7.869 1.863 0.289 0.827 0.900 0.800 CB 0.867 10 residues pruned to eliminate duplicates Z: 12 5.308 1.662 0.073 0.698 0.818 0.455 CB 0.916 12 residues pruned to eliminate duplicates Z: 7 8.671 1.901 0.356 0.416 1.000 0.833 N 1.498 Z: 7 2.888 1.366 0.122 0.687 1.000 0.667 CB 0.648 Z: 14 11.821 1.882 0.693 0.480 0.846 0.538 CB 1.240 18 residues pruned to eliminate duplicates Z: 13 11.475 1.916 0.718 0.835 0.833 0.667 CB 0.905 13 residues pruned to eliminate duplicates Z: 20 4.874 1.617 0.423 0.286 0.632 0.316 CB 0.978 20 residues pruned to eliminate duplicates Z: 9 5.662 1.559 0.284 0.668 0.750 0.375 O 1.141 8 1.579 1.226 0.350 0.384 0.714 0.429 CB 0.572 ? Z: 8 3.680 1.838 0.102 0.255 1.000 0.286 CB 0.910 7 residues pruned to eliminate duplicates Z: 15 18.896 2.014 0.604 0.896 0.929 0.714 CB 1.206 15 residues pruned to eliminate duplicates Z: 6 6.198 1.561 0.641 0.602 0.800 0.600 N 1.228 6 residues pruned to eliminate duplicates Z: 9 11.635 1.619 0.417 0.820 1.000 0.750 N 1.359 11 residues pruned to eliminate duplicates Z: 7 3.422 1.429 0.204 0.425 0.833 0.833 N 1.053 Z: 10 3.632 1.391 0.577 0.671 0.889 0.667 CB 0.530 7 residues pruned to eliminate duplicates Z: 6 2.120 1.569 0.172 0.300 0.600 0.600 CB 1.074 Z: 6 2.217 1.463 -0.184 0.512 1.000 0.800 N 0.820 Z: 16 25.667 1.951 0.838 0.836 0.933 0.600 CB 1.482 16 residues pruned to eliminate duplicates Z: 6 7.206 1.819 0.037 0.767 1.000 0.600 CB 1.348 6 residues pruned to eliminate duplicates Z: 13 11.522 2.160 0.307 0.543 1.000 0.667 CB 1.130 13 residues pruned to eliminate duplicates Z: 7 5.108 1.783 0.594 0.357 0.667 0.667 N 1.284 5 residues pruned to eliminate duplicates Z: 11 12.343 1.890 0.565 0.915 1.000 1.000 CB 0.933 11 residues pruned to eliminate duplicates Z: 8 3.184 1.491 0.471 0.425 0.857 0.429 CB 0.692 Z: 13 5.523 1.853 0.172 0.287 0.833 0.417 CB 1.120 14 residues pruned to eliminate duplicates Z: 7 3.517 1.727 0.531 0.594 1.000 0.333 CB 0.497 Z: 15 9.562 1.893 0.631 0.781 0.643 0.500 CB 1.005 15 residues pruned to eliminate duplicates Z: 15 12.758 2.168 0.183 0.688 1.000 0.714 CB 1.119 15 residues pruned to eliminate duplicates Z: 6 2.994 1.414 0.646 0.458 0.600 0.600 CA 1.001 Z: 6 3.841 1.891 0.445 0.825 1.000 0.600 CB 0.475 6 residues pruned to eliminate duplicates Z: 12 11.682 1.661 0.492 0.877 0.909 0.818 N 1.136 12 residues pruned to eliminate duplicates Z: 13 15.058 2.045 0.526 0.869 0.917 0.833 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 9.103 1.838 0.141 0.458 1.000 0.417 CB 1.308 14 residues pruned to eliminate duplicates Z: 17 22.274 1.991 0.733 0.889 1.000 0.875 CB 1.162 16 residues pruned to eliminate duplicates Z: 8 7.815 1.541 0.778 0.883 0.857 0.571 CB 0.910 8 residues pruned to eliminate duplicates Z: 9 6.589 1.694 0.588 0.530 0.875 0.750 CB 0.961 8 residues pruned to eliminate duplicates Z: 8 5.847 1.526 0.684 0.319 0.857 0.571 CA 1.225 14 residues pruned to eliminate duplicates Z: 9 6.116 1.656 0.339 0.441 0.875 0.375 CA 1.185 7 1.255 1.467 0.881 0.245 0.667 0.167 CB 0.374 ? Z: 9 5.200 1.684 0.502 0.805 0.875 0.750 CB 0.637 10 residues pruned to eliminate duplicates Z: 13 10.478 1.574 0.694 0.789 1.000 0.667 CB 0.880 8 residues pruned to eliminate duplicates Z: 9 4.965 1.638 0.050 0.628 0.875 0.375 CB 1.034 9 residues pruned to eliminate duplicates Z: 8 2.123 1.303 0.756 0.280 0.714 0.286 N 0.629 Z: 9 9.760 1.806 0.429 0.797 0.875 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 11 13.158 1.743 0.807 0.864 0.900 0.800 CB 1.076 7 residues pruned to eliminate duplicates Z: 6 4.493 1.473 0.172 0.623 1.000 0.400 N 1.036 4 residues pruned to eliminate duplicates Z: 6 4.858 1.481 0.754 0.428 0.800 0.400 O 1.127 Z: 7 2.147 1.544 0.132 0.295 0.667 0.333 O 0.947 Z: 8 5.650 1.575 0.222 0.531 1.000 0.571 CB 1.077 Z: 8 3.412 1.700 0.226 0.337 0.857 0.571 CB 0.863 Z: 6 3.763 1.499 0.281 0.760 0.800 0.400 CB 0.869 6 0.557 1.199 0.586 0.281 0.600 0.400 CB 0.279 ? Z: 9 10.792 1.938 0.177 0.788 1.000 0.750 CB 1.299 9 residues pruned to eliminate duplicates Z: 6 2.321 1.498 -0.132 0.483 0.800 0.400 O 1.015 6 1.015 1.193 0.201 0.100 0.800 0.200 CB 0.660 ? Z: 8 3.293 1.595 0.419 0.470 0.714 0.714 CB 0.794 Z: 9 2.687 1.556 0.319 0.210 0.750 0.250 CB 0.870 Z: 15 9.151 1.860 0.525 0.412 0.857 0.357 CB 1.103 15 residues pruned to eliminate duplicates Z: 16 28.615 1.981 0.979 0.879 1.000 0.800 CB 1.367 16 residues pruned to eliminate duplicates Z: 7 4.119 1.556 0.249 0.694 0.833 0.500 CB 0.869 Z: 10 3.762 1.622 0.290 0.354 0.889 0.556 CB 0.790 Z: 9 9.502 1.769 0.594 0.494 0.875 0.500 CB 1.369 14 residues pruned to eliminate duplicates Z: 11 6.273 1.620 0.086 0.652 0.900 0.700 CB 1.087 11 residues pruned to eliminate duplicates Z: 7 10.631 1.878 0.669 0.602 0.833 0.833 CA 1.508 7 residues pruned to eliminate duplicates Z: 9 6.234 1.513 0.106 0.629 0.875 0.625 CA 1.334 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.638 1.894 0.036 0.805 0.857 0.286 CB 1.487 8 residues pruned to eliminate duplicates Z: 12 10.048 1.720 0.325 0.712 0.909 0.364 CB 1.206 8 residues pruned to eliminate duplicates Z: 10 7.686 1.637 0.435 0.679 0.778 0.444 N 1.189 10 residues pruned to eliminate duplicates Z: 9 7.480 1.739 0.223 0.782 0.875 0.625 N 1.108 8 residues pruned to eliminate duplicates Z: 12 8.705 1.593 0.532 0.647 0.909 0.364 CB 1.031 13 residues pruned to eliminate duplicates Z: 9 8.527 1.752 0.187 0.692 0.875 0.250 CB 1.390 9 residues pruned to eliminate duplicates Z: 10 5.334 1.706 0.123 0.610 0.667 0.556 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 5.525 1.648 0.061 0.608 0.778 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 9 4.738 1.728 0.585 0.114 0.750 0.375 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 3.700 1.437 0.228 0.523 1.000 0.833 CB 0.837 Z: 6 5.609 1.602 0.590 0.453 0.800 0.400 N 1.293 Z: 6 3.221 1.197 0.713 0.224 1.000 0.000 N 0.970 Z: 8 10.768 1.652 0.556 0.809 1.000 0.429 CB 1.209 8 residues pruned to eliminate duplicates Z: 9 11.322 1.841 0.662 0.810 1.000 0.625 CB 0.998 9 residues pruned to eliminate duplicates Z: 8 9.019 1.789 0.235 0.827 1.000 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 6 4.318 1.788 0.416 0.405 0.800 0.400 CB 1.054 6 residues pruned to eliminate duplicates Z: 9 5.586 1.807 0.361 0.448 0.625 0.375 CB 1.355 9 residues pruned to eliminate duplicates Z: 7 9.229 1.976 0.591 0.738 0.667 0.500 N 1.452 7 residues pruned to eliminate duplicates Z: 6 6.432 2.060 0.166 0.722 1.000 0.400 CB 0.981 6 residues pruned to eliminate duplicates Z: 7 12.670 1.887 0.730 0.615 1.000 0.500 CB 1.421 7 residues pruned to eliminate duplicates Z: 10 10.472 1.687 0.357 0.692 1.000 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 10.969 1.677 0.399 0.828 1.000 0.500 N 1.245 7 residues pruned to eliminate duplicates Z: 13 9.891 1.524 0.568 0.874 0.833 0.500 N 1.043 13 residues pruned to eliminate duplicates Z: 9 9.645 1.779 0.620 0.824 0.750 0.625 N 1.192 9 residues pruned to eliminate duplicates Z: 8 3.466 1.593 0.451 0.542 0.571 0.143 N 0.952 8 residues pruned to eliminate duplicates Z: 8 5.459 1.698 0.517 0.586 0.857 0.571 N 0.860 7 residues pruned to eliminate duplicates Z: 10 7.500 1.320 0.939 0.578 0.889 0.222 N 1.019 8 residues pruned to eliminate duplicates Z: 15 10.201 1.471 0.549 0.793 0.929 0.571 N 0.996 14 residues pruned to eliminate duplicates Z: 14 13.624 1.583 0.645 0.843 0.923 0.615 CB 1.171 15 residues pruned to eliminate duplicates Z: 13 10.521 1.574 0.601 0.861 0.833 0.500 N 1.062 13 residues pruned to eliminate duplicates Z: 10 9.057 1.595 0.824 0.753 0.889 0.444 N 0.932 10 residues pruned to eliminate duplicates Z: 14 12.401 1.802 0.308 0.801 0.846 0.769 CB 1.325 14 residues pruned to eliminate duplicates Z: 11 10.868 1.772 0.239 0.694 1.000 0.700 N 1.311 10 residues pruned to eliminate duplicates Z: 16 16.307 1.824 0.329 0.828 1.000 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 15 16.835 1.852 0.306 0.825 1.000 0.643 N 1.404 15 residues pruned to eliminate duplicates Z: 15 11.447 1.804 0.405 0.683 0.857 0.500 CB 1.191 15 residues pruned to eliminate duplicates Z: 10 9.348 1.722 0.399 0.767 1.000 0.667 N 1.021 10 residues pruned to eliminate duplicates Z: 16 12.210 1.793 0.498 0.695 0.800 0.600 N 1.228 16 residues pruned to eliminate duplicates Z: 14 12.375 1.802 0.374 0.589 0.923 0.538 CB 1.380 14 residues pruned to eliminate duplicates Z: 17 13.753 1.817 0.475 0.610 0.875 0.500 N 1.321 17 residues pruned to eliminate duplicates Z: 12 14.942 1.844 0.530 0.766 0.909 0.545 CB 1.387 12 residues pruned to eliminate duplicates Z: 15 16.510 1.866 0.272 0.883 1.000 0.786 CB 1.344 15 residues pruned to eliminate duplicates Z: 7 7.554 1.658 0.747 0.662 0.833 0.500 CB 1.099 7 residues pruned to eliminate duplicates Z: 16 11.715 1.805 0.452 0.608 0.800 0.600 N 1.302 16 residues pruned to eliminate duplicates Z: 17 14.247 1.783 0.508 0.660 0.938 0.625 CB 1.218 16 residues pruned to eliminate duplicates Z: 7 4.462 1.400 0.276 0.399 1.000 1.000 N 1.135 7 residues pruned to eliminate duplicates Z: 10 9.703 1.744 0.593 0.403 0.889 0.444 N 1.452 10 residues pruned to eliminate duplicates Z: 10 9.740 1.739 0.310 0.831 0.889 0.667 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 10.585 2.156 0.273 0.756 1.000 0.800 CB 1.373 5 residues pruned to eliminate duplicates Z: 12 6.931 1.656 0.105 0.709 0.818 0.545 CB 1.154 12 residues pruned to eliminate duplicates Z: 9 5.698 1.878 0.094 0.468 0.875 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 7 8.519 1.984 0.341 0.655 0.833 0.833 CB 1.358 7 residues pruned to eliminate duplicates Z: 10 19.384 1.993 0.767 0.871 1.000 0.889 CB 1.338 11 residues pruned to eliminate duplicates Z: 7 12.940 2.033 0.581 0.745 1.000 0.500 CB 1.320 7 residues pruned to eliminate duplicates Z: 9 9.313 2.055 0.381 0.559 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 12 16.843 1.945 0.652 0.799 1.000 0.909 CB 1.217 12 residues pruned to eliminate duplicates Z: 12 19.708 1.910 0.898 0.910 1.000 0.909 CB 1.162 11 residues pruned to eliminate duplicates Z: 12 20.284 1.905 0.837 0.880 1.000 1.000 CB 1.266 12 residues pruned to eliminate duplicates Z: 11 19.414 1.953 0.935 0.892 1.000 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 14 11.285 1.786 0.544 0.732 1.000 0.692 CB 0.921 14 residues pruned to eliminate duplicates Z: 6 10.680 1.758 1.192 0.786 0.800 0.800 N 1.205 6 residues pruned to eliminate duplicates Z: 13 11.480 1.659 0.728 0.849 0.917 0.583 N 0.935 13 residues pruned to eliminate duplicates Z: 12 7.310 1.716 0.495 0.443 0.636 0.273 CB 1.432 12 residues pruned to eliminate duplicates Z: 11 12.253 1.810 0.601 0.826 0.900 0.600 N 1.121 12 residues pruned to eliminate duplicates Z: 13 11.394 1.718 0.353 0.857 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 12 11.819 1.799 0.318 0.718 1.000 0.455 N 1.234 11 residues pruned to eliminate duplicates Z: 10 9.622 1.815 0.131 0.863 1.000 0.889 N 1.146 10 residues pruned to eliminate duplicates Z: 11 11.664 1.807 0.550 0.697 0.800 0.500 N 1.375 11 residues pruned to eliminate duplicates Z: 8 5.082 1.444 0.379 0.762 0.857 0.571 N 0.892 8 residues pruned to eliminate duplicates Z: 6 2.722 1.578 0.421 0.454 0.800 0.400 N 0.711 6 residues pruned to eliminate duplicates Z: 12 12.626 1.766 0.531 0.693 0.909 0.364 N 1.299 12 residues pruned to eliminate duplicates Z: 12 10.006 1.666 0.453 0.727 0.909 0.545 CB 1.117 12 residues pruned to eliminate duplicates 6 1.759 1.352 0.350 0.673 0.800 0.600 N 0.459 ? Z: 10 9.605 1.763 0.518 0.658 1.000 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 7 8.517 1.871 0.458 0.808 1.000 0.667 CB 0.975 7 residues pruned to eliminate duplicates Z: 8 7.552 1.802 0.523 0.759 0.857 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 10 9.485 1.876 0.732 0.420 0.778 0.222 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 6.887 1.836 0.814 0.526 0.556 0.333 CB 1.209 10 residues pruned to eliminate duplicates Z: 9 7.629 1.859 0.615 0.779 0.875 0.500 N 0.803 9 residues pruned to eliminate duplicates Z: 7 8.036 1.837 0.331 0.824 1.000 0.833 CB 1.013 7 residues pruned to eliminate duplicates Z: 11 11.386 1.859 0.352 0.836 0.900 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 10 9.980 1.779 0.454 0.897 0.889 0.889 CB 1.036 10 residues pruned to eliminate duplicates Z: 14 16.391 1.870 0.574 0.743 1.000 0.692 CB 1.242 13 residues pruned to eliminate duplicates Z: 13 13.311 1.834 0.647 0.810 0.917 0.667 CB 1.060 13 residues pruned to eliminate duplicates Z: 10 7.177 1.911 0.783 0.439 0.778 0.444 CB 0.961 10 residues pruned to eliminate duplicates Z: 6 5.750 2.090 0.579 0.370 0.600 0.600 CB 1.493 6 residues pruned to eliminate duplicates Z: 12 7.605 1.762 0.212 0.621 0.818 0.455 CB 1.170 12 residues pruned to eliminate duplicates Z: 15 9.351 1.718 0.327 0.458 1.000 0.571 CB 1.144 15 residues pruned to eliminate duplicates Z: 16 9.304 1.806 0.357 0.537 0.733 0.400 CB 1.289 16 residues pruned to eliminate duplicates Z: 13 6.648 1.751 0.303 0.483 0.833 0.333 N 1.027 13 residues pruned to eliminate duplicates Z: 12 8.096 1.858 0.237 0.494 0.818 0.545 N 1.306 12 residues pruned to eliminate duplicates Z: 10 8.776 1.923 0.238 0.684 0.889 0.667 N 1.167 10 residues pruned to eliminate duplicates Z: 12 10.414 1.829 0.280 0.707 1.000 0.727 CB 1.111 12 residues pruned to eliminate duplicates Z: 10 11.693 1.938 0.412 0.775 1.000 0.889 CB 1.118 10 residues pruned to eliminate duplicates Z: 9 11.486 1.968 0.392 0.826 1.000 0.750 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 7.348 1.957 0.174 0.824 1.000 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 6 5.715 1.880 0.426 0.885 1.000 1.000 CB 0.688 6 residues pruned to eliminate duplicates Z: 6 5.327 1.965 -0.016 0.855 1.000 0.400 CB 0.910 6 residues pruned to eliminate duplicates Z: 15 15.909 1.971 0.431 0.867 0.929 0.714 CB 1.188 15 residues pruned to eliminate duplicates Z: 15 14.861 1.925 0.501 0.821 1.000 0.714 CB 1.041 15 residues pruned to eliminate duplicates Z: 16 15.452 1.941 0.460 0.795 1.000 0.800 CB 1.087 16 residues pruned to eliminate duplicates Z: 9 11.678 1.988 0.604 0.671 0.875 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 14.580 2.028 0.483 0.742 1.000 0.714 CB 1.475 8 residues pruned to eliminate duplicates Z: 10 11.747 1.952 0.777 0.690 0.889 0.778 CB 1.067 10 residues pruned to eliminate duplicates Z: 15 14.969 1.951 0.522 0.826 0.929 0.571 CB 1.094 15 residues pruned to eliminate duplicates Z: 10 12.117 1.833 0.704 0.603 0.889 0.778 CA 1.320 10 residues pruned to eliminate duplicates Z: 12 12.081 1.877 0.658 0.586 1.000 0.636 CB 1.078 11 residues pruned to eliminate duplicates Z: 8 7.858 1.641 0.402 0.800 0.857 0.714 CB 1.159 11 residues pruned to eliminate duplicates Z: 7 11.107 1.746 0.434 0.845 1.000 0.833 CB 1.346 8 residues pruned to eliminate duplicates Z: 6 7.350 1.690 0.830 0.837 0.800 0.600 N 0.993 6 residues pruned to eliminate duplicates Z: 17 6.649 1.768 0.194 0.304 0.938 0.312 CB 1.045 12 residues pruned to eliminate duplicates Z: 12 10.800 1.654 0.777 0.867 0.818 0.545 CB 0.991 12 residues pruned to eliminate duplicates Z: 13 10.771 1.578 0.498 0.835 1.000 0.583 CB 0.986 12 residues pruned to eliminate duplicates Z: 12 8.533 1.553 0.400 0.777 1.000 0.727 CB 0.927 17 residues pruned to eliminate duplicates Z: 10 11.885 1.636 0.485 0.856 1.000 1.000 CB 1.202 10 residues pruned to eliminate duplicates Z: 17 13.038 1.501 0.410 0.845 0.938 0.875 CB 1.222 15 residues pruned to eliminate duplicates Z: 14 12.409 1.547 0.338 0.856 1.000 0.692 CB 1.226 14 residues pruned to eliminate duplicates Z: 8 6.196 1.568 0.265 0.605 1.000 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 5.517 1.695 0.241 0.633 1.000 0.400 CB 1.034 6 residues pruned to eliminate duplicates Z: 19 10.900 1.926 0.589 0.522 0.722 0.389 CB 1.138 19 residues pruned to eliminate duplicates Z: 12 9.902 2.030 0.368 0.665 0.818 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 17 16.577 2.032 0.588 0.642 0.875 0.438 CB 1.286 17 residues pruned to eliminate duplicates Z: 14 12.155 2.080 0.410 0.643 0.846 0.538 CB 1.188 14 residues pruned to eliminate duplicates Z: 7 4.571 2.122 -0.162 0.691 1.000 0.833 CB 0.881 7 residues pruned to eliminate duplicates Z: 15 11.306 1.789 0.311 0.535 0.929 0.500 CB 1.341 15 residues pruned to eliminate duplicates Z: 14 10.576 2.119 0.333 0.669 0.923 0.615 CB 0.963 14 residues pruned to eliminate duplicates Z: 16 20.082 2.032 0.753 0.769 1.000 0.733 CB 1.148 16 residues pruned to eliminate duplicates Z: 16 13.169 2.071 0.530 0.675 0.800 0.467 CB 1.142 16 residues pruned to eliminate duplicates Z: 14 14.114 2.109 0.444 0.759 1.000 0.692 CB 1.021 14 residues pruned to eliminate duplicates Z: 20 16.777 1.964 0.542 0.637 0.947 0.579 CB 1.179 20 residues pruned to eliminate duplicates Z: 23 14.838 1.872 0.603 0.649 0.864 0.591 CB 1.062 23 residues pruned to eliminate duplicates Z: 22 17.856 1.939 0.635 0.697 0.905 0.571 CB 1.136 22 residues pruned to eliminate duplicates Z: 21 20.777 2.013 0.693 0.764 0.900 0.800 CB 1.199 21 residues pruned to eliminate duplicates Z: 24 19.259 1.925 0.406 0.727 0.957 0.652 CB 1.265 24 residues pruned to eliminate duplicates Z: 23 16.737 1.912 0.621 0.701 0.909 0.500 CB 1.055 23 residues pruned to eliminate duplicates Z: 30 14.897 1.840 0.513 0.636 0.828 0.414 CB 1.057 34 residues pruned to eliminate duplicates Z: 16 12.049 1.765 0.929 0.707 0.867 0.533 CB 0.873 16 residues pruned to eliminate duplicates Z: 22 24.522 2.034 0.567 0.802 1.000 0.714 CB 1.289 24 residues pruned to eliminate duplicates Z: 13 14.673 1.890 1.085 0.864 0.833 0.583 CB 0.945 13 residues pruned to eliminate duplicates Z: 6 6.224 1.828 0.180 0.487 1.000 1.000 N 1.308 6 residues pruned to eliminate duplicates Z: 15 12.018 2.077 0.192 0.572 0.929 0.714 CB 1.303 15 residues pruned to eliminate duplicates Z: 23 10.916 2.007 0.280 0.429 0.818 0.500 CB 1.192 23 residues pruned to eliminate duplicates Z: 13 6.868 2.035 0.205 0.452 0.917 0.750 CB 0.926 13 residues pruned to eliminate duplicates Z: 14 12.294 2.095 0.397 0.449 1.000 0.692 CB 1.228 14 residues pruned to eliminate duplicates Z: 34 14.229 1.951 0.470 0.415 0.909 0.606 CB 1.038 33 residues pruned to eliminate duplicates Z: 6 4.985 1.556 0.779 0.249 0.800 0.600 CA 1.344 6 residues pruned to eliminate duplicates Z: 40 16.781 1.922 0.515 0.491 0.872 0.615 CB 1.068 44 residues pruned to eliminate duplicates Z: 11 7.360 1.958 0.388 0.599 0.600 0.400 CB 1.299 11 residues pruned to eliminate duplicates Z: 13 10.462 1.827 0.699 0.479 0.833 0.500 CB 1.192 13 residues pruned to eliminate duplicates Z: 8 10.794 2.106 0.648 0.591 0.714 0.571 CB 1.508 8 residues pruned to eliminate duplicates Z: 8 6.494 2.064 0.710 0.389 0.571 0.429 N 1.370 8 residues pruned to eliminate duplicates Z: 13 11.428 1.964 0.496 0.485 0.833 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 18 10.228 1.842 0.502 0.482 0.824 0.471 CB 1.109 12 residues pruned to eliminate duplicates Z: 10 18.874 1.970 0.856 0.854 1.000 0.889 N 1.270 15 residues pruned to eliminate duplicates Z: 13 16.816 1.884 0.971 0.656 0.917 0.500 CB 1.234 13 residues pruned to eliminate duplicates Z: 12 13.319 2.005 0.985 0.633 0.727 0.545 CB 1.224 12 residues pruned to eliminate duplicates Z: 16 13.195 1.968 0.708 0.573 0.733 0.467 CB 1.288 13 residues pruned to eliminate duplicates Z: 12 11.873 1.832 0.946 0.752 0.818 0.545 CB 0.981 12 residues pruned to eliminate duplicates Z: 20 14.077 1.873 0.627 0.471 0.842 0.368 CB 1.296 19 residues pruned to eliminate duplicates Z: 14 12.635 1.913 0.328 0.635 1.000 0.769 CB 1.215 14 residues pruned to eliminate duplicates Z: 8 4.200 1.540 0.153 0.375 0.857 0.286 CB 1.193 5 residues pruned to eliminate duplicates Z: 13 9.553 1.778 0.287 0.804 1.000 0.917 CB 0.924 12 residues pruned to eliminate duplicates Z: 13 13.860 1.869 0.652 0.891 1.000 0.833 CB 0.931 13 residues pruned to eliminate duplicates Z: 8 3.104 1.975 0.672 0.583 0.857 0.571 CB 0.383 8 residues pruned to eliminate duplicates Z: 9 7.126 2.028 0.811 0.746 0.875 0.750 CB 0.629 9 residues pruned to eliminate duplicates Z: 13 11.428 1.808 0.669 0.692 0.917 0.583 CB 1.001 13 residues pruned to eliminate duplicates Z: 15 11.594 1.840 0.700 0.739 0.857 0.571 CB 0.933 15 residues pruned to eliminate duplicates Z: 14 15.240 1.936 0.881 0.801 0.923 0.538 CB 0.967 14 residues pruned to eliminate duplicates Z: 16 10.018 1.816 0.796 0.637 0.867 0.600 CB 0.805 16 residues pruned to eliminate duplicates Z: 14 15.419 1.902 0.939 0.848 0.923 0.769 CB 0.932 14 residues pruned to eliminate duplicates Z: 13 15.296 1.774 1.021 0.917 1.000 0.833 CB 0.869 13 residues pruned to eliminate duplicates Z: 14 11.914 1.798 0.608 0.888 0.923 0.769 CB 0.892 14 residues pruned to eliminate duplicates Z: 14 10.928 1.792 0.935 0.881 0.923 0.769 CB 0.686 14 residues pruned to eliminate duplicates 273 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 11 D: 9 E: 6 F: 8 G: 14 H: 16 I: 11 J: 13 K: 13 L: 17 M: 16 N: 30 O: 44 P: 13 Q: 24 R: 10 CC for partial structure against native data = 21.05 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.528, Connect. = 0.703 for dens.mod. cycle 1 = 0.300, Contrast = 0.611, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.677, Connect. = 0.760 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2693 peaks > 0.5 sigma used to seed fragment search Space for about 918 unique residues taking solvent into account 486 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.083 2.045 0.508 0.858 1.000 0.750 CB 1.315 B: 10 11.810 2.054 1.013 0.864 0.889 0.889 CB 0.785 C: 7 12.743 2.117 0.477 0.874 1.000 1.000 CB 1.211 8 residues pruned to eliminate duplicates D: 14 19.770 1.962 0.658 0.812 0.923 0.615 CB 1.392 13 residues pruned to eliminate duplicates E: 11 3.749 1.778 0.109 0.278 0.600 0.400 N 1.289 F: 16 18.918 1.805 0.553 0.822 1.000 0.733 CB 1.317 G: 14 7.881 1.830 0.117 0.404 1.000 0.462 CB 1.183 H: 14 15.811 1.970 0.571 0.794 0.923 0.538 CB 1.187 I: 14 10.983 1.930 0.157 0.870 1.000 0.769 CB 0.996 13 residues pruned to eliminate duplicates J: 13 16.312 1.851 0.677 0.818 1.000 0.833 CB 1.151 9 residues pruned to eliminate duplicates K: 15 19.264 1.963 0.690 0.833 0.929 0.571 CB 1.254 15 residues pruned to eliminate duplicates L: 7 5.508 1.849 0.104 0.347 0.833 0.333 N 1.561 M: 12 14.514 1.874 0.414 0.865 0.909 0.727 CB 1.330 12 residues pruned to eliminate duplicates N: 6 5.065 1.887 0.311 0.626 1.000 0.600 CB 0.813 7 residues pruned to eliminate duplicates O: 11 13.216 2.032 0.268 0.906 1.000 1.000 CB 1.154 P: 10 4.903 1.623 0.283 0.351 0.778 0.556 N 1.185 Q: 12 13.541 1.999 0.725 0.862 1.000 0.636 CB 0.869 12 residues pruned to eliminate duplicates R: 13 11.478 1.815 0.714 0.876 0.917 0.750 CB 0.844 10 residues pruned to eliminate duplicates S: 12 11.210 1.918 0.185 0.900 1.000 0.909 CB 1.062 12 residues pruned to eliminate duplicates 6 1.947 1.220 0.521 0.297 0.600 0.400 N 0.981 ? T: 7 4.167 2.003 -0.152 0.834 0.833 0.833 CB 0.901 7 residues pruned to eliminate duplicates U: 10 13.403 1.884 0.472 0.866 0.889 0.889 CB 1.328 V: 14 10.391 1.762 0.442 0.896 0.923 0.692 CB 0.880 W: 11 11.415 1.845 0.747 0.799 0.800 0.500 CB 1.078 11 residues pruned to eliminate duplicates X: 9 3.217 1.639 0.221 0.455 0.625 0.500 CB 0.952 Y: 7 2.043 1.802 -0.088 0.662 0.667 0.500 CB 0.655 Z: 7 5.218 1.844 0.495 0.516 0.667 0.500 CB 1.140 Z: 15 10.483 1.980 0.399 0.511 0.929 0.500 CB 1.077 Z: 8 5.490 1.674 0.607 0.540 0.857 0.714 CB 0.865 10 residues pruned to eliminate duplicates Z: 13 15.732 1.963 0.664 0.795 0.917 0.583 CB 1.171 13 residues pruned to eliminate duplicates Z: 14 4.755 1.818 0.181 0.265 0.692 0.308 CB 1.159 14 residues pruned to eliminate duplicates Z: 13 4.406 1.540 0.497 0.266 0.583 0.333 N 1.234 10 residues pruned to eliminate duplicates Z: 6 6.760 1.976 0.329 0.797 1.000 0.800 CB 0.888 Z: 7 9.085 1.921 0.329 0.786 0.833 0.500 CB 1.355 Z: 9 3.748 1.883 0.355 0.354 0.625 0.375 CB 0.973 9 residues pruned to eliminate duplicates Z: 7 8.240 1.801 0.400 0.652 0.833 0.500 N 1.390 8 residues pruned to eliminate duplicates Z: 9 10.745 1.934 0.384 0.880 1.000 0.750 CB 1.028 Z: 10 8.429 1.858 -0.076 0.766 0.889 0.667 N 1.454 8 residues pruned to eliminate duplicates Z: 7 3.587 1.648 0.663 0.253 0.667 0.667 CB 1.065 7 residues pruned to eliminate duplicates Z: 6 6.240 1.926 0.451 0.678 0.800 0.400 CB 1.059 Z: 7 6.788 1.882 0.273 0.510 0.833 0.667 CB 1.373 Z: 7 4.624 1.739 0.098 0.791 0.833 0.667 CB 0.918 Z: 10 14.570 1.934 0.700 0.879 1.000 0.778 CB 1.072 10 residues pruned to eliminate duplicates Z: 17 9.919 1.980 0.244 0.486 0.812 0.562 CB 1.256 16 residues pruned to eliminate duplicates Z: 14 5.716 1.763 0.235 0.314 1.000 0.385 CB 0.894 14 residues pruned to eliminate duplicates Z: 9 16.635 2.231 0.612 0.834 1.000 0.750 CB 1.226 8 residues pruned to eliminate duplicates Z: 12 17.367 2.062 0.435 0.893 0.909 0.909 CB 1.397 12 residues pruned to eliminate duplicates Z: 12 13.817 1.925 0.544 0.831 0.909 0.636 CB 1.158 12 residues pruned to eliminate duplicates Z: 7 9.619 1.746 0.612 0.726 0.833 0.667 CB 1.366 5 residues pruned to eliminate duplicates Z: 10 7.992 1.476 0.999 0.735 0.778 0.667 CB 0.940 9 residues pruned to eliminate duplicates Z: 11 4.292 1.767 0.148 0.285 0.700 0.200 CB 1.217 Z: 16 14.552 1.854 0.413 0.777 0.867 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 10 15.915 1.898 0.823 0.871 1.000 1.000 CB 1.118 10 residues pruned to eliminate duplicates Z: 9 5.332 1.618 0.153 0.703 0.875 0.625 CB 0.961 9 residues pruned to eliminate duplicates Z: 7 14.076 2.245 0.616 0.895 1.000 1.000 CB 1.136 7 residues pruned to eliminate duplicates Z: 14 17.631 1.988 0.629 0.807 1.000 0.769 CB 1.155 14 residues pruned to eliminate duplicates Z: 12 15.149 1.735 0.855 0.909 1.000 0.818 N 1.007 14 residues pruned to eliminate duplicates Z: 15 22.189 2.034 0.669 0.855 0.929 0.786 CB 1.388 15 residues pruned to eliminate duplicates Z: 12 4.628 1.650 0.339 0.508 0.727 0.364 CB 0.862 Z: 14 6.341 1.675 0.316 0.539 0.692 0.462 CB 1.110 7 residues pruned to eliminate duplicates Z: 9 14.873 1.993 0.597 0.843 1.000 0.875 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 10.976 1.773 0.531 0.897 1.000 0.625 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 7.236 1.941 -0.220 0.872 1.000 0.857 CB 1.317 8 residues pruned to eliminate duplicates Z: 16 6.824 1.705 0.263 0.227 0.933 0.333 CB 1.206 11 residues pruned to eliminate duplicates Z: 16 10.576 1.773 0.129 0.769 0.867 0.800 CB 1.240 16 residues pruned to eliminate duplicates Z: 8 6.089 1.803 0.425 0.341 0.857 0.429 CB 1.242 Z: 10 12.531 1.964 0.534 0.894 1.000 0.778 CB 0.994 12 residues pruned to eliminate duplicates Z: 9 4.389 1.756 0.400 0.375 0.625 0.500 CB 1.154 9 residues pruned to eliminate duplicates Z: 8 11.995 2.119 0.683 0.882 1.000 1.000 CB 0.920 8 residues pruned to eliminate duplicates Z: 7 13.040 2.174 0.621 0.840 1.000 1.000 CB 1.128 7 residues pruned to eliminate duplicates Z: 13 10.900 1.533 0.560 0.903 0.833 0.833 CB 1.125 Z: 14 3.966 1.734 0.072 0.440 0.692 0.231 CB 0.910 7 residues pruned to eliminate duplicates Z: 8 9.012 1.857 0.297 0.839 0.857 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 11 16.548 2.012 0.913 0.904 1.000 0.900 CB 0.968 12 residues pruned to eliminate duplicates Z: 16 16.365 1.554 0.531 0.850 1.000 0.600 CB 1.316 13 residues pruned to eliminate duplicates Z: 8 2.798 1.468 0.312 0.212 0.714 0.571 N 1.081 Z: 9 9.526 1.865 0.275 0.857 0.875 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 4.590 1.665 0.462 0.823 0.667 0.500 CB 0.873 Z: 10 7.981 1.876 0.306 0.851 0.889 0.889 CB 0.904 10 residues pruned to eliminate duplicates Z: 17 19.224 1.979 0.784 0.799 0.875 0.625 CB 1.198 14 residues pruned to eliminate duplicates Z: 11 4.784 1.694 0.619 0.491 0.700 0.500 CB 0.795 11 residues pruned to eliminate duplicates Z: 7 9.491 1.847 0.183 0.857 1.000 0.833 CB 1.307 7 residues pruned to eliminate duplicates Z: 7 2.416 1.585 -0.231 0.790 1.000 0.667 CB 0.627 Z: 9 6.625 1.635 0.108 0.808 1.000 0.875 CB 0.989 7 residues pruned to eliminate duplicates Z: 17 24.514 1.989 0.588 0.893 1.000 0.750 CB 1.392 16 residues pruned to eliminate duplicates Z: 20 11.752 1.964 0.446 0.480 0.947 0.632 CB 1.022 21 residues pruned to eliminate duplicates Z: 15 8.124 1.746 0.087 0.461 1.000 0.429 CB 1.190 14 residues pruned to eliminate duplicates Z: 12 3.618 1.547 0.512 0.246 0.545 0.364 CB 1.147 12 residues pruned to eliminate duplicates Z: 7 9.804 1.735 0.347 0.856 1.000 0.667 CA 1.263 7 residues pruned to eliminate duplicates Z: 13 6.870 1.704 0.553 0.431 0.750 0.583 CB 1.073 13 residues pruned to eliminate duplicates Z: 8 3.770 1.912 -0.070 0.816 1.000 1.000 CB 0.609 7 residues pruned to eliminate duplicates Z: 15 15.659 1.838 0.430 0.807 0.857 0.714 CB 1.421 15 residues pruned to eliminate duplicates 6 0.884 1.686 0.557 0.605 0.800 0.600 CB 0.170 ? Z: 10 4.532 1.537 0.595 0.325 0.778 0.333 CB 0.960 Z: 10 11.651 1.752 0.339 0.898 1.000 1.000 N 1.185 Z: 8 16.710 2.239 0.421 0.809 1.000 0.857 CB 1.516 8 residues pruned to eliminate duplicates Z: 6 2.758 1.543 0.402 0.540 0.600 0.400 CB 0.913 6 residues pruned to eliminate duplicates Z: 6 4.007 1.511 0.228 0.706 1.000 0.400 CB 0.801 Z: 18 6.003 1.904 0.362 0.263 0.706 0.353 CB 1.042 18 residues pruned to eliminate duplicates Z: 8 10.974 2.147 0.458 0.784 1.000 0.857 CB 1.032 8 residues pruned to eliminate duplicates 7 1.852 1.621 0.041 0.249 0.833 0.500 CB 0.718 ? Z: 7 5.049 1.670 0.757 0.528 1.000 0.833 CB 0.683 Z: 6 4.287 1.739 0.919 0.858 1.000 0.800 CB 0.423 Z: 26 12.444 1.773 0.455 0.389 0.960 0.640 CB 1.130 22 residues pruned to eliminate duplicates Z: 10 14.175 1.734 0.680 0.905 1.000 0.889 N 1.154 10 residues pruned to eliminate duplicates Z: 18 21.882 2.009 0.599 0.888 0.941 0.882 CB 1.265 18 residues pruned to eliminate duplicates Z: 9 3.874 1.391 0.562 0.270 0.750 0.250 CA 1.091 Z: 10 8.482 1.481 0.786 0.849 1.000 0.778 CB 0.792 Z: 18 23.021 2.021 0.544 0.888 1.000 0.882 CB 1.289 18 residues pruned to eliminate duplicates Z: 12 8.000 1.680 0.587 0.605 0.727 0.636 CB 1.126 12 residues pruned to eliminate duplicates Z: 12 6.174 1.572 0.277 0.799 0.818 0.455 N 0.872 12 residues pruned to eliminate duplicates Z: 7 3.419 1.555 0.341 0.305 0.833 0.500 N 0.998 Z: 6 2.819 1.634 0.186 0.616 0.800 0.600 CB 0.729 Z: 8 7.100 1.664 0.504 0.661 0.857 0.429 N 1.078 8 residues pruned to eliminate duplicates Z: 13 19.101 1.841 0.628 0.775 1.000 0.833 CB 1.443 13 residues pruned to eliminate duplicates Z: 8 6.760 1.810 0.223 0.481 1.000 0.429 CB 1.178 6 residues pruned to eliminate duplicates Z: 9 8.127 1.480 0.466 0.825 1.000 0.875 CA 1.000 Z: 12 11.917 1.793 0.724 0.889 1.000 0.636 CB 0.837 10 residues pruned to eliminate duplicates Z: 9 6.100 1.582 0.565 0.832 0.750 0.375 CB 0.872 9 residues pruned to eliminate duplicates Z: 11 3.312 1.467 0.121 0.362 0.800 0.400 CB 0.924 8 residues pruned to eliminate duplicates Z: 9 7.612 1.462 0.454 0.505 1.000 0.625 O 1.260 Z: 8 5.668 1.685 0.362 0.811 0.857 0.714 CB 0.831 Z: 14 7.582 1.811 0.099 0.362 1.000 0.462 CB 1.226 14 residues pruned to eliminate duplicates Z: 6 4.343 1.560 0.233 0.806 1.000 0.800 N 0.773 6 residues pruned to eliminate duplicates Z: 6 3.052 1.680 0.870 0.415 0.400 0.400 N 1.187 Z: 9 2.917 1.189 0.684 0.510 0.750 0.375 CB 0.680 Z: 9 10.606 1.664 0.543 0.710 0.875 0.875 CB 1.379 Z: 8 14.879 1.926 0.882 0.814 0.857 0.571 CB 1.377 8 residues pruned to eliminate duplicates Z: 7 2.146 1.527 0.286 0.364 0.667 0.500 CB 0.774 Z: 9 13.106 2.025 0.942 0.902 0.875 0.750 CB 0.961 9 residues pruned to eliminate duplicates Z: 6 4.105 1.441 0.838 0.258 0.800 0.200 CB 1.143 Z: 17 24.931 2.015 0.499 0.931 1.000 1.000 CB 1.442 17 residues pruned to eliminate duplicates Z: 22 7.330 1.886 0.313 0.342 0.667 0.571 CB 1.151 22 residues pruned to eliminate duplicates Z: 9 7.920 1.599 0.317 0.757 0.875 0.625 CB 1.209 8 residues pruned to eliminate duplicates Z: 14 14.126 1.855 0.249 0.874 0.923 0.769 CB 1.334 14 residues pruned to eliminate duplicates Z: 10 3.546 1.779 0.461 0.357 0.556 0.444 CB 0.955 Z: 7 3.328 1.458 0.178 0.390 1.000 0.500 N 0.889 Z: 9 4.254 1.678 0.388 0.211 0.750 0.375 O 1.210 9 residues pruned to eliminate duplicates Z: 8 2.327 1.380 0.138 0.417 1.000 0.714 CB 0.611 Z: 7 5.772 1.435 0.494 0.548 1.000 0.667 N 1.049 Z: 6 5.674 1.721 0.320 0.625 0.800 0.600 CB 1.242 7 residues pruned to eliminate duplicates Z: 14 18.913 1.898 0.541 0.876 1.000 0.846 CB 1.304 13 residues pruned to eliminate duplicates Z: 8 5.508 1.571 0.113 0.653 0.857 0.429 CA 1.205 8 residues pruned to eliminate duplicates Z: 6 4.473 1.615 0.391 0.400 1.000 0.400 CB 0.990 Z: 26 6.595 1.775 0.350 0.355 0.720 0.480 CB 0.894 26 residues pruned to eliminate duplicates Z: 6 2.589 1.793 0.505 0.348 0.800 0.200 CB 0.632 Z: 11 10.564 1.729 0.499 0.803 0.900 0.800 CB 1.099 11 residues pruned to eliminate duplicates Z: 7 2.734 1.296 0.083 0.633 0.833 0.667 CB 0.842 7 residues pruned to eliminate duplicates Z: 8 3.263 1.328 0.181 0.456 1.000 0.571 N 0.823 Z: 11 12.886 2.036 0.109 0.858 1.000 0.800 CB 1.329 11 residues pruned to eliminate duplicates Z: 7 4.403 1.473 0.218 0.428 1.000 0.500 O 1.080 Z: 11 13.424 1.868 0.737 0.881 0.900 0.700 CB 1.053 11 residues pruned to eliminate duplicates Z: 16 12.450 1.557 0.343 0.886 1.000 0.867 CB 1.109 Z: 9 3.830 1.466 0.261 0.391 0.750 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 19 9.025 1.882 0.450 0.410 0.778 0.611 CB 1.102 19 residues pruned to eliminate duplicates Z: 7 6.350 1.895 0.078 0.634 1.000 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 14 11.343 1.590 0.363 0.841 0.923 0.769 CB 1.173 14 residues pruned to eliminate duplicates Z: 7 2.356 1.034 0.458 0.606 0.833 0.500 CB 0.692 Z: 11 5.246 1.634 0.479 0.354 0.600 0.300 CB 1.340 Z: 8 2.082 1.102 0.416 0.226 0.714 0.429 N 0.972 Z: 8 4.674 1.647 0.625 0.580 0.714 0.429 O 0.856 Z: 7 3.932 1.439 0.624 0.270 0.833 0.333 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 10.172 1.818 0.390 0.567 1.000 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 4.703 1.644 0.215 0.447 0.857 0.429 N 1.096 6 residues pruned to eliminate duplicates Z: 10 7.451 1.951 0.402 0.682 0.889 0.889 CB 0.864 10 residues pruned to eliminate duplicates 6 0.955 1.411 0.393 0.105 0.600 0.600 CB 0.598 ? Z: 8 6.279 1.733 0.520 0.488 0.714 0.571 CB 1.276 6 residues pruned to eliminate duplicates Z: 7 4.091 1.696 0.314 0.419 1.000 0.333 CB 0.816 Z: 6 5.729 1.937 -0.039 0.551 1.000 0.400 CB 1.309 6 residues pruned to eliminate duplicates Z: 10 5.647 1.430 0.380 0.441 0.889 0.778 CB 1.140 Z: 9 4.250 1.620 0.198 0.229 1.000 0.500 CB 1.063 Z: 10 8.505 1.682 0.686 0.493 0.889 0.333 CB 1.132 10 residues pruned to eliminate duplicates Z: 8 2.985 1.689 -0.055 0.415 0.714 0.429 CA 1.081 Z: 9 3.660 1.533 0.294 0.510 0.750 0.750 CB 0.861 9 residues pruned to eliminate duplicates Z: 13 17.642 1.928 0.514 0.780 0.917 0.583 CB 1.487 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.270 1.657 0.595 0.621 0.875 0.625 CB 0.991 9 residues pruned to eliminate duplicates Z: 6 4.475 1.739 0.392 0.640 0.800 0.600 CB 0.906 6 residues pruned to eliminate duplicates Z: 10 8.676 1.812 0.234 0.546 0.889 0.556 N 1.391 10 residues pruned to eliminate duplicates Z: 11 9.282 1.895 0.291 0.677 0.900 0.400 CB 1.132 11 residues pruned to eliminate duplicates Z: 9 11.743 1.941 0.713 0.794 0.875 0.750 CB 1.103 10 residues pruned to eliminate duplicates Z: 10 11.921 1.910 0.738 0.830 0.889 0.667 CB 1.013 10 residues pruned to eliminate duplicates Z: 10 13.395 1.915 0.682 0.704 1.000 0.556 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 13.950 1.942 0.753 0.837 1.000 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 11 12.919 1.748 0.733 0.786 0.900 0.700 CB 1.165 11 residues pruned to eliminate duplicates Z: 11 7.933 1.921 0.156 0.344 1.000 0.300 CB 1.340 11 residues pruned to eliminate duplicates Z: 13 7.137 1.855 0.201 0.297 0.917 0.500 CB 1.267 13 residues pruned to eliminate duplicates Z: 13 5.791 1.860 0.091 0.219 0.917 0.417 N 1.250 13 residues pruned to eliminate duplicates Z: 15 7.500 1.829 0.144 0.321 1.000 0.571 CB 1.167 15 residues pruned to eliminate duplicates Z: 14 8.424 1.820 0.098 0.451 1.000 0.615 CB 1.230 14 residues pruned to eliminate duplicates Z: 10 10.767 1.862 0.375 0.618 0.889 0.333 CB 1.410 8 residues pruned to eliminate duplicates Z: 9 5.921 1.652 0.197 0.540 0.875 0.375 N 1.163 9 residues pruned to eliminate duplicates Z: 7 8.486 1.756 0.848 0.695 0.833 0.667 N 1.072 7 residues pruned to eliminate duplicates Z: 8 5.799 1.774 0.320 0.469 0.714 0.571 N 1.352 8 residues pruned to eliminate duplicates Z: 8 10.079 1.889 0.270 0.788 0.857 0.429 CB 1.438 8 residues pruned to eliminate duplicates Z: 7 6.671 1.858 0.385 0.692 0.667 0.333 CB 1.332 7 residues pruned to eliminate duplicates Z: 18 7.772 1.730 0.705 0.395 0.706 0.353 N 1.011 23 residues pruned to eliminate duplicates Z: 10 5.051 1.657 0.382 0.751 0.667 0.556 CB 0.882 10 residues pruned to eliminate duplicates Z: 9 5.299 1.707 0.532 0.243 0.875 0.125 CB 1.102 11 residues pruned to eliminate duplicates Z: 6 4.354 1.630 0.822 0.175 0.800 0.200 N 1.215 7 residues pruned to eliminate duplicates Z: 8 5.671 1.467 0.714 0.438 1.000 0.429 O 0.909 Z: 6 4.571 1.592 0.487 0.522 0.800 0.600 O 1.056 4 residues pruned to eliminate duplicates Z: 7 14.205 1.791 0.748 0.825 1.000 0.667 CA 1.399 7 residues pruned to eliminate duplicates Z: 9 8.524 1.697 0.602 0.668 0.875 0.875 CB 1.084 9 residues pruned to eliminate duplicates Z: 8 7.158 1.776 0.563 0.697 0.857 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 7 9.580 1.972 0.604 0.771 0.667 0.500 N 1.459 7 residues pruned to eliminate duplicates Z: 7 10.067 1.986 0.696 0.755 0.667 0.333 N 1.459 7 residues pruned to eliminate duplicates Z: 9 10.165 1.926 0.787 0.706 0.750 0.250 CB 1.154 10 residues pruned to eliminate duplicates Z: 12 10.946 1.662 0.344 0.787 0.818 0.727 N 1.403 12 residues pruned to eliminate duplicates Z: 12 10.726 1.767 0.532 0.752 0.818 0.455 N 1.166 13 residues pruned to eliminate duplicates Z: 10 17.561 1.793 0.647 0.858 1.000 0.667 N 1.460 10 residues pruned to eliminate duplicates Z: 11 13.569 1.566 0.742 0.865 1.000 0.700 N 1.152 11 residues pruned to eliminate duplicates Z: 9 10.390 1.796 0.191 0.842 1.000 0.750 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 2.903 1.630 0.211 0.626 0.600 0.400 N 0.974 6 residues pruned to eliminate duplicates Z: 13 6.313 1.503 0.278 0.348 0.917 0.250 N 1.222 13 residues pruned to eliminate duplicates Z: 11 13.473 1.723 0.700 0.708 0.900 0.600 N 1.338 11 residues pruned to eliminate duplicates Z: 14 13.285 1.603 0.814 0.770 0.846 0.462 N 1.179 14 residues pruned to eliminate duplicates Z: 12 14.500 1.700 0.708 0.824 0.909 0.545 N 1.251 12 residues pruned to eliminate duplicates Z: 12 16.237 1.650 0.752 0.894 1.000 0.727 N 1.215 12 residues pruned to eliminate duplicates Z: 13 16.585 1.727 0.796 0.872 0.917 0.583 CB 1.228 13 residues pruned to eliminate duplicates Z: 13 12.369 1.823 0.559 0.459 0.917 0.333 N 1.429 13 residues pruned to eliminate duplicates Z: 14 16.253 1.912 0.396 0.795 0.923 0.692 CB 1.413 14 residues pruned to eliminate duplicates Z: 18 14.758 1.843 0.456 0.629 0.824 0.529 CB 1.436 18 residues pruned to eliminate duplicates Z: 13 22.618 1.995 0.567 0.853 1.000 0.750 CB 1.544 13 residues pruned to eliminate duplicates Z: 15 13.463 1.855 0.360 0.723 0.857 0.571 CB 1.361 15 residues pruned to eliminate duplicates Z: 11 12.955 1.896 0.378 0.680 0.900 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 11 11.264 1.920 0.458 0.680 0.800 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 16 13.019 1.830 0.437 0.643 0.800 0.533 CB 1.397 16 residues pruned to eliminate duplicates Z: 14 14.782 1.932 0.570 0.689 0.846 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 14 12.435 1.914 0.423 0.677 0.769 0.538 N 1.399 14 residues pruned to eliminate duplicates Z: 12 18.548 2.023 0.528 0.765 0.909 0.545 N 1.573 12 residues pruned to eliminate duplicates Z: 12 10.071 1.881 0.541 0.742 0.727 0.636 N 1.159 12 residues pruned to eliminate duplicates Z: 15 15.334 1.868 0.575 0.736 0.857 0.429 N 1.316 15 residues pruned to eliminate duplicates Z: 12 15.404 1.821 0.497 0.808 0.909 0.818 CB 1.434 12 residues pruned to eliminate duplicates Z: 6 2.298 1.333 0.203 0.420 0.800 0.200 CB 0.870 Z: 11 6.750 1.672 -0.134 0.812 0.900 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 12 7.613 1.720 0.078 0.754 0.909 0.455 CB 1.086 11 residues pruned to eliminate duplicates Z: 12 9.084 1.652 0.189 0.824 0.909 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 12 7.789 1.708 0.254 0.741 0.727 0.636 N 1.215 12 residues pruned to eliminate duplicates Z: 6 6.464 2.169 0.019 0.690 0.800 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 6 6.800 2.215 0.008 0.690 0.800 0.600 CB 1.431 6 residues pruned to eliminate duplicates Z: 10 7.977 1.938 0.117 0.557 0.889 0.444 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 11.981 1.738 0.359 0.839 1.000 0.750 CB 1.340 9 residues pruned to eliminate duplicates Z: 7 11.618 2.318 0.253 0.796 0.833 0.667 CB 1.512 7 residues pruned to eliminate duplicates Z: 7 11.117 2.048 0.559 0.670 0.833 0.667 CB 1.458 7 residues pruned to eliminate duplicates Z: 11 12.775 2.039 0.868 0.669 0.900 0.700 CB 1.008 11 residues pruned to eliminate duplicates Z: 8 13.233 2.211 0.619 0.860 1.000 0.857 CB 1.028 8 residues pruned to eliminate duplicates Z: 11 18.187 2.038 0.769 0.907 1.000 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 20.338 2.050 0.990 0.907 1.000 0.800 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 17.425 1.989 0.926 0.886 1.000 0.818 CB 0.989 12 residues pruned to eliminate duplicates Z: 11 21.313 2.063 0.860 0.907 1.000 0.900 CB 1.249 11 residues pruned to eliminate duplicates Z: 12 18.846 1.991 0.683 0.904 1.000 0.909 CB 1.208 11 residues pruned to eliminate duplicates Z: 12 18.342 1.869 0.842 0.787 1.000 0.818 CB 1.248 12 residues pruned to eliminate duplicates Z: 11 18.128 2.078 0.706 0.880 1.000 0.900 CB 1.171 11 residues pruned to eliminate duplicates Z: 6 4.678 1.794 0.051 0.712 0.800 0.400 CB 1.144 5 residues pruned to eliminate duplicates Z: 13 9.986 1.633 0.320 0.796 0.917 0.667 N 1.126 13 residues pruned to eliminate duplicates Z: 12 9.559 1.554 0.523 0.826 0.909 0.455 N 1.010 12 residues pruned to eliminate duplicates Z: 12 10.146 1.779 0.303 0.803 0.818 0.545 N 1.238 12 residues pruned to eliminate duplicates Z: 14 7.930 1.673 0.333 0.610 0.769 0.462 CB 1.155 14 residues pruned to eliminate duplicates Z: 12 10.719 1.741 0.461 0.796 0.909 0.545 CB 1.078 12 residues pruned to eliminate duplicates Z: 12 10.404 1.742 0.529 0.744 0.909 0.636 CB 1.041 12 residues pruned to eliminate duplicates Z: 10 12.383 1.757 0.517 0.869 1.000 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 12 11.311 1.649 0.597 0.815 0.909 0.636 N 1.084 10 residues pruned to eliminate duplicates Z: 10 10.167 1.748 0.454 0.853 0.889 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 5.517 1.634 0.517 0.448 0.700 0.300 CB 1.060 10 residues pruned to eliminate duplicates Z: 13 9.496 1.579 0.264 0.872 0.917 0.833 CB 1.092 11 residues pruned to eliminate duplicates Z: 9 8.988 1.644 0.388 0.842 1.000 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 15 13.707 1.680 0.283 0.837 0.929 0.786 CB 1.369 15 residues pruned to eliminate duplicates Z: 7 7.294 1.783 0.301 0.726 1.000 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 3.246 1.771 0.427 0.826 0.800 0.600 CB 0.541 6 residues pruned to eliminate duplicates Z: 10 4.974 1.808 0.361 0.451 0.667 0.444 CB 1.064 10 residues pruned to eliminate duplicates Z: 10 9.807 1.835 0.828 0.664 0.889 0.444 N 0.942 10 residues pruned to eliminate duplicates Z: 9 7.473 1.863 0.597 0.533 0.875 0.625 N 0.983 9 residues pruned to eliminate duplicates Z: 6 7.050 1.918 0.323 0.794 0.800 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 13 14.389 1.875 0.481 0.739 0.917 0.833 CB 1.317 10 residues pruned to eliminate duplicates Z: 11 14.565 1.850 0.560 0.848 0.900 0.600 CB 1.316 13 residues pruned to eliminate duplicates Z: 10 19.468 1.954 0.432 0.885 1.000 0.889 N 1.675 10 residues pruned to eliminate duplicates Z: 6 2.835 1.716 0.248 0.283 0.800 0.400 CB 0.946 4 residues pruned to eliminate duplicates Z: 12 15.951 1.934 0.490 0.872 1.000 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 13 13.845 1.951 0.380 0.809 1.000 0.667 CB 1.134 13 residues pruned to eliminate duplicates Z: 15 14.225 1.979 0.267 0.838 1.000 0.714 CB 1.133 15 residues pruned to eliminate duplicates Z: 17 15.622 1.934 0.398 0.757 0.875 0.625 CB 1.313 17 residues pruned to eliminate duplicates Z: 15 18.011 2.051 0.476 0.823 0.929 0.786 CB 1.294 15 residues pruned to eliminate duplicates Z: 15 18.878 2.012 0.571 0.825 0.929 0.857 CB 1.298 15 residues pruned to eliminate duplicates Z: 14 10.743 1.874 0.591 0.441 0.923 0.462 CB 1.151 14 residues pruned to eliminate duplicates Z: 10 13.096 1.994 0.553 0.635 0.889 0.778 CB 1.397 10 residues pruned to eliminate duplicates Z: 11 11.259 2.015 0.669 0.628 0.800 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 12 8.217 1.834 0.397 0.510 0.818 0.727 N 1.170 12 residues pruned to eliminate duplicates Z: 13 12.182 1.963 0.656 0.472 0.917 0.583 CB 1.214 13 residues pruned to eliminate duplicates Z: 11 13.641 1.973 0.768 0.574 0.900 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 11 10.731 1.789 0.674 0.674 0.900 0.600 CB 1.073 10 residues pruned to eliminate duplicates Z: 15 21.016 1.989 0.673 0.870 1.000 0.786 CB 1.232 16 residues pruned to eliminate duplicates Z: 6 4.353 1.564 0.480 0.324 1.000 0.400 CB 1.021 6 residues pruned to eliminate duplicates 8 1.915 1.640 0.324 0.335 0.429 0.286 CB 0.931 ? Z: 7 8.803 1.774 0.482 0.627 0.833 0.500 N 1.455 7 residues pruned to eliminate duplicates Z: 20 13.847 1.917 0.215 0.781 0.895 0.842 CB 1.190 20 residues pruned to eliminate duplicates Z: 10 13.532 2.354 0.212 0.800 0.889 0.889 CB 1.368 10 residues pruned to eliminate duplicates Z: 8 18.335 2.358 0.537 0.871 0.857 0.714 CB 1.628 8 residues pruned to eliminate duplicates Z: 9 18.539 2.367 0.573 0.780 0.875 0.875 CB 1.572 9 residues pruned to eliminate duplicates Z: 10 17.844 2.348 0.688 0.774 0.889 0.778 CB 1.325 10 residues pruned to eliminate duplicates Z: 10 18.209 2.348 0.604 0.767 1.000 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 14 17.016 2.246 0.592 0.735 0.923 0.769 CB 1.158 11 residues pruned to eliminate duplicates Z: 16 18.820 2.028 0.427 0.830 0.867 0.800 CB 1.456 16 residues pruned to eliminate duplicates Z: 16 22.896 2.048 0.625 0.784 1.000 0.733 CB 1.383 16 residues pruned to eliminate duplicates Z: 16 17.518 2.044 0.595 0.734 0.933 0.600 CB 1.204 16 residues pruned to eliminate duplicates Z: 15 19.099 2.128 0.488 0.755 0.929 0.643 CB 1.383 15 residues pruned to eliminate duplicates Z: 16 24.449 2.102 0.675 0.782 0.933 0.733 CB 1.500 16 residues pruned to eliminate duplicates Z: 16 18.618 2.064 0.597 0.763 0.933 0.667 CB 1.237 16 residues pruned to eliminate duplicates Z: 22 17.569 1.970 0.584 0.739 0.905 0.619 CB 1.096 22 residues pruned to eliminate duplicates Z: 11 7.206 1.829 0.620 0.454 0.700 0.300 CB 1.152 11 residues pruned to eliminate duplicates Z: 17 15.369 1.976 0.493 0.803 0.812 0.500 CB 1.230 17 residues pruned to eliminate duplicates Z: 10 7.767 1.712 0.398 0.632 0.778 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 13 3.399 1.604 0.748 0.375 0.667 0.333 CB 0.600 6 residues pruned to eliminate duplicates Z: 6 3.174 1.984 -0.288 0.640 0.800 0.200 CB 1.101 6 residues pruned to eliminate duplicates Z: 16 13.550 2.029 0.423 0.496 0.933 0.667 CB 1.304 16 residues pruned to eliminate duplicates Z: 6 6.292 1.781 0.261 0.472 1.000 1.000 CB 1.289 6 residues pruned to eliminate duplicates Z: 13 9.590 2.098 0.246 0.471 0.917 0.667 CB 1.189 13 residues pruned to eliminate duplicates Z: 12 11.190 2.070 0.398 0.616 0.909 0.545 CB 1.149 12 residues pruned to eliminate duplicates Z: 20 9.839 1.926 0.269 0.447 0.842 0.632 CB 1.158 20 residues pruned to eliminate duplicates Z: 16 9.892 1.961 0.553 0.506 0.867 0.600 CB 0.962 16 residues pruned to eliminate duplicates Z: 18 10.880 2.000 0.502 0.441 0.824 0.529 CB 1.133 18 residues pruned to eliminate duplicates Z: 17 9.336 1.946 0.425 0.411 0.875 0.625 CB 1.056 17 residues pruned to eliminate duplicates Z: 15 8.725 2.060 0.310 0.534 0.786 0.571 CB 1.064 15 residues pruned to eliminate duplicates Z: 23 10.902 1.905 0.354 0.498 0.909 0.727 CB 0.994 23 residues pruned to eliminate duplicates Z: 30 10.191 1.864 0.487 0.383 0.862 0.552 CB 0.898 30 residues pruned to eliminate duplicates Z: 21 9.457 1.977 0.420 0.371 0.750 0.500 CB 1.153 21 residues pruned to eliminate duplicates Z: 20 10.365 2.001 0.406 0.517 0.895 0.737 CB 0.929 20 residues pruned to eliminate duplicates Z: 21 7.858 1.624 0.404 0.414 0.800 0.450 CB 1.053 20 residues pruned to eliminate duplicates Z: 6 2.036 1.419 0.746 0.210 0.600 0.400 N 0.862 6 residues pruned to eliminate duplicates Z: 22 11.954 1.950 0.408 0.525 0.905 0.667 CB 1.024 22 residues pruned to eliminate duplicates Z: 21 11.140 1.985 0.339 0.494 0.900 0.650 CB 1.047 21 residues pruned to eliminate duplicates Z: 10 3.367 1.679 0.358 0.422 0.889 0.667 CB 0.601 10 residues pruned to eliminate duplicates Z: 13 5.394 1.728 0.410 0.380 0.833 0.583 CB 0.872 13 residues pruned to eliminate duplicates Z: 28 11.236 1.951 0.353 0.436 0.778 0.481 CB 1.125 28 residues pruned to eliminate duplicates Z: 28 12.710 1.962 0.445 0.410 0.815 0.407 CB 1.163 28 residues pruned to eliminate duplicates Z: 12 12.539 1.913 0.746 0.718 0.818 0.727 N 1.135 10 residues pruned to eliminate duplicates Z: 17 8.471 1.726 0.330 0.618 0.812 0.562 CB 1.015 15 residues pruned to eliminate duplicates Z: 6 9.760 2.009 0.346 0.832 1.000 0.800 CB 1.213 6 residues pruned to eliminate duplicates Z: 9 5.203 1.864 0.528 0.559 0.500 0.250 CB 1.220 9 residues pruned to eliminate duplicates Z: 18 8.293 1.700 0.824 0.417 0.706 0.471 N 1.002 18 residues pruned to eliminate duplicates Z: 11 6.786 1.931 0.442 0.399 0.700 0.500 N 1.224 11 residues pruned to eliminate duplicates Z: 13 11.194 1.812 1.138 0.660 0.750 0.500 N 0.958 13 residues pruned to eliminate duplicates Z: 14 13.541 1.902 0.639 0.642 0.846 0.538 N 1.247 14 residues pruned to eliminate duplicates Z: 13 9.302 1.816 1.189 0.588 0.667 0.417 N 0.931 13 residues pruned to eliminate duplicates Z: 13 13.203 1.869 0.618 0.625 0.917 0.583 CB 1.223 13 residues pruned to eliminate duplicates Z: 12 12.460 1.822 1.143 0.779 0.909 0.545 CB 0.827 12 residues pruned to eliminate duplicates Z: 16 13.877 1.940 0.658 0.598 0.933 0.533 CB 1.087 14 residues pruned to eliminate duplicates Z: 15 10.996 1.769 0.520 0.625 0.929 0.571 CB 1.046 15 residues pruned to eliminate duplicates Z: 15 8.656 1.761 0.470 0.506 0.786 0.500 N 1.130 15 residues pruned to eliminate duplicates Z: 7 2.729 1.663 0.379 0.117 0.833 0.333 CB 0.945 5 residues pruned to eliminate duplicates Z: 11 15.960 2.046 0.597 0.908 1.000 1.000 CB 1.097 14 residues pruned to eliminate duplicates Z: 12 13.678 1.993 0.373 0.918 1.000 0.909 CB 1.063 12 residues pruned to eliminate duplicates Z: 10 6.930 1.895 0.445 0.675 0.778 0.556 CB 0.923 10 residues pruned to eliminate duplicates Z: 13 6.558 1.873 0.638 0.565 0.750 0.333 CB 0.772 13 residues pruned to eliminate duplicates Z: 13 16.282 1.872 0.694 0.755 1.000 0.750 CB 1.181 11 residues pruned to eliminate duplicates Z: 8 11.086 2.024 1.004 0.883 0.857 0.714 CB 0.871 8 residues pruned to eliminate duplicates Z: 13 13.783 1.896 0.579 0.782 1.000 0.833 CB 1.037 13 residues pruned to eliminate duplicates Z: 12 17.907 2.035 0.694 0.815 1.000 0.727 CB 1.191 13 residues pruned to eliminate duplicates Z: 10 15.612 1.962 0.796 0.867 1.000 0.778 CB 1.081 10 residues pruned to eliminate duplicates Z: 10 12.301 1.690 0.980 0.874 0.889 0.778 CB 1.003 8 residues pruned to eliminate duplicates Z: 8 9.879 1.668 0.582 0.817 1.000 0.857 CA 1.074 8 residues pruned to eliminate duplicates Z: 6 8.076 2.165 0.326 0.391 0.800 0.200 CB 1.765 6 residues pruned to eliminate duplicates Z: 12 4.402 1.643 0.535 0.203 0.636 0.091 O 1.176 21 residues pruned to eliminate duplicates Z: 6 3.327 1.904 0.329 0.229 0.600 0.200 N 1.343 6 residues pruned to eliminate duplicates Z: 10 7.083 1.662 0.430 0.402 0.778 0.222 CB 1.416 10 residues pruned to eliminate duplicates Z: 7 5.746 1.938 0.227 0.328 0.833 0.167 N 1.429 7 residues pruned to eliminate duplicates Z: 8 6.740 1.715 0.422 0.641 0.857 0.571 N 1.068 8 residues pruned to eliminate duplicates Z: 10 8.383 1.688 0.540 0.529 0.778 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 12 5.845 1.681 0.340 0.409 0.727 0.455 CB 1.183 12 residues pruned to eliminate duplicates Z: 12 7.136 1.644 0.572 0.415 0.909 0.364 N 1.001 21 residues pruned to eliminate duplicates Z: 9 8.691 1.717 0.802 0.557 0.750 0.500 N 1.253 9 residues pruned to eliminate duplicates Z: 9 6.978 1.546 0.724 0.568 0.750 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 9 8.907 1.791 0.476 0.536 0.875 0.500 N 1.313 9 residues pruned to eliminate duplicates Z: 11 7.439 1.694 0.477 0.581 0.700 0.500 CB 1.243 18 residues pruned to eliminate duplicates Z: 12 6.180 1.605 0.224 0.607 0.818 0.545 CB 1.047 12 residues pruned to eliminate duplicates Z: 8 2.499 1.533 0.172 0.405 0.714 0.429 CB 0.813 8 residues pruned to eliminate duplicates Z: 9 6.362 1.647 0.509 0.658 0.750 0.750 CB 1.042 Z: 13 12.991 1.634 0.376 0.848 1.000 0.833 CB 1.237 21 residues pruned to eliminate duplicates Z: 13 15.982 1.636 0.600 0.827 1.000 0.833 CB 1.329 13 residues pruned to eliminate duplicates Z: 6 6.114 1.735 0.421 0.404 1.000 0.400 N 1.228 6 residues pruned to eliminate duplicates Z: 9 10.355 1.862 0.497 0.507 0.875 0.375 CB 1.491 8 residues pruned to eliminate duplicates Z: 6 4.340 1.591 0.713 0.350 0.600 0.400 O 1.397 6 residues pruned to eliminate duplicates Z: 10 11.847 1.839 0.605 0.457 0.889 0.444 CB 1.573 9 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 9 D: 7 E: 8 F: 6 G: 10 H: 10 I: 8 J: 8 K: 15 L: 17 M: 12 N: 13 O: 14 P: 17 Q: 15 R: 23 S: 45 T: 14 U: 17 V: 10 CC for partial structure against native data = 20.60 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 11 used as input for final density modification = 0.300, Contrast = 0.519, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.731 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.762 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.676, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.676, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.670, Connect. = 0.780 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.41 - 4.27 - 3.71 - 3.37 - 3.12 - 2.93 - 2.78 - 2.66 - 2.56 - 2.46 0.650 0.683 0.680 0.683 0.644 0.620 0.583 0.531 0.492 0.464 0.770 0.826 0.823 0.832 0.804 0.779 0.732 0.671 0.606 0.557 N 3148 3128 3195 3093 3201 3187 3178 3074 3013 3119 Estimated mean FOM = 0.604 Pseudo-free CC = 62.73 % Best trace (cycle 11 with CC 26.16%) was saved as ./2ajr-2.5-parrot-noncs/2ajr-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 37.5 - FFTs and peak-searches 122.5 - Sphere of influence 2.0 - Rest of density modification 0.0 - Alpha-helix search 4660.3 - Tripeptide search 20174.5 - Chain tracing 0.0 - NCS analysis 184.6 - B-value refinement for trace 2.7 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 04:52:04 Total time: 25185.09 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 424.05 Used memory is bytes: 76769344