null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:53:27 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: ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.ins Phases from ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phi Native data from ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.hkl Listing output to ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.lst Phases output to ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phs Poly-Ala trace output to ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 36493 Reflections read from file ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.phi 36493 Reflections read from file ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.hkl 36493 Unique data, highest resolution = 2.597 Angstroms Anisotropic scaling: intensities multiplied by 0.000034h^2 -0.000037k^2 +0.000128l^2 +0.000000kl +0.000000hl +0.000000hk 89 Reflections with d > 2.797 and 0 in range 2.797 > d > 2.597 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 36 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.726 = 0.248, Contrast = 0.120, Connect. = 0.599 for dens.mod. cycle 1 = 0.255, Contrast = 0.246, Connect. = 0.600 for dens.mod. cycle 2 = 0.266, Contrast = 0.370, Connect. = 0.675 for dens.mod. cycle 3 = 0.278, Contrast = 0.438, Connect. = 0.705 for dens.mod. cycle 4 = 0.293, Contrast = 0.482, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.515, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2895 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 808 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.884 1.693 0.611 0.683 0.909 0.727 CB 1.222 B: 12 11.022 1.646 0.699 0.480 0.909 0.455 CB 1.334 12 residues pruned to eliminate duplicates C: 7 6.156 1.803 0.186 0.793 0.833 0.833 CB 1.091 D: 10 10.370 1.684 0.679 0.605 0.778 0.556 O 1.423 E: 6 6.411 1.644 0.887 0.523 0.800 0.600 CB 1.129 F: 6 4.749 1.740 0.372 0.374 0.800 0.400 CB 1.271 G: 15 7.802 1.657 0.715 0.512 0.786 0.714 CB 0.923 H: 6 7.471 1.634 0.751 0.573 1.000 0.800 N 1.088 I: 11 9.033 1.707 0.828 0.645 0.900 0.800 CB 0.888 10 residues pruned to eliminate duplicates J: 8 7.530 1.682 0.544 0.621 0.714 0.571 N 1.369 K: 17 8.740 1.615 0.592 0.451 0.875 0.750 CB 1.021 L: 11 3.884 1.556 0.740 0.255 0.600 0.400 CB 1.001 M: 6 3.795 1.670 0.147 0.280 0.800 0.600 O 1.420 N: 19 9.825 1.646 0.485 0.434 0.833 0.500 CB 1.218 12 residues pruned to eliminate duplicates O: 10 4.256 1.500 0.306 0.248 0.778 0.222 CB 1.245 P: 8 9.106 1.573 0.821 0.518 0.857 0.714 N 1.377 Q: 9 6.386 1.656 0.534 0.709 0.875 0.750 CB 0.841 R: 11 13.230 1.663 0.681 0.580 1.000 0.600 CB 1.386 10 residues pruned to eliminate duplicates S: 7 4.324 1.463 0.262 0.527 0.833 0.667 N 1.117 T: 12 7.012 1.715 0.184 0.568 0.909 0.636 CB 1.072 U: 13 5.576 1.557 0.810 0.327 0.667 0.417 CB 1.037 10 residues pruned to eliminate duplicates V: 13 7.890 1.554 0.682 0.514 0.833 0.833 CB 1.031 W: 13 5.393 1.452 0.586 0.371 0.750 0.417 N 1.035 X: 7 11.515 1.740 0.998 0.829 1.000 0.833 CB 1.018 8 residues pruned to eliminate duplicates Y: 6 6.665 1.657 0.805 0.565 0.800 0.600 CB 1.170 Z: 9 4.034 1.475 -0.062 0.470 0.875 0.375 O 1.215 Z: 9 4.531 1.507 0.440 0.303 0.875 0.375 CB 1.051 Z: 9 16.853 1.745 0.675 0.774 1.000 0.875 CB 1.600 Z: 10 7.611 1.528 0.441 0.616 1.000 0.556 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 3.163 1.545 0.433 0.360 0.600 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 9 4.668 1.480 0.287 0.551 0.875 0.500 CB 0.941 Z: 9 5.290 1.516 0.951 0.565 0.750 0.375 CB 0.791 Z: 6 3.087 1.457 -0.030 0.718 0.800 0.800 CB 1.002 Z: 7 3.845 1.604 0.687 0.245 0.667 0.500 CB 1.168 Z: 9 12.492 1.601 0.671 0.754 1.000 0.625 CB 1.316 Z: 10 4.747 1.507 0.732 0.341 0.667 0.333 CB 1.081 Z: 19 8.454 1.511 0.705 0.408 0.833 0.444 CB 1.023 Z: 6 2.321 1.516 0.261 0.416 0.800 0.600 CB 0.742 Z: 6 3.363 1.497 0.211 0.596 0.600 0.600 CB 1.262 Z: 8 2.066 1.562 0.118 0.426 0.714 0.429 CB 0.676 Z: 17 9.288 1.441 0.661 0.568 0.938 0.750 CB 0.969 Z: 7 3.822 1.566 0.555 0.278 0.667 0.667 N 1.235 4 residues pruned to eliminate duplicates Z: 7 2.680 1.431 0.125 0.302 0.833 0.333 CB 1.017 Z: 7 3.047 1.539 0.231 0.497 0.833 0.500 CB 0.790 Z: 7 3.142 1.493 0.124 0.409 0.833 0.833 N 1.009 Z: 14 7.482 1.537 0.572 0.478 0.923 0.538 CB 0.952 Z: 12 4.760 1.285 0.817 0.471 0.727 0.636 CB 0.871 12 residues pruned to eliminate duplicates Z: 6 2.944 1.346 -0.008 0.793 0.800 0.200 CB 0.954 Z: 6 4.308 1.571 0.669 0.783 1.000 0.800 CB 0.573 Z: 11 15.999 1.531 0.922 0.866 1.000 0.700 CB 1.258 Z: 19 5.960 1.481 0.640 0.290 0.611 0.278 CB 1.198 11 residues pruned to eliminate duplicates Z: 13 11.882 1.536 0.605 0.858 1.000 0.750 CB 1.024 Z: 13 8.726 1.608 0.444 0.625 0.833 0.667 CB 1.157 15 residues pruned to eliminate duplicates 6 1.516 1.194 -0.020 0.481 0.800 0.400 CA 0.738 ? Z: 7 4.778 1.578 0.219 0.663 0.833 0.833 CB 1.046 Z: 16 16.266 1.698 0.578 0.611 1.000 0.867 CB 1.412 11 residues pruned to eliminate duplicates Z: 8 3.881 1.675 -0.188 0.593 1.000 0.857 CB 0.987 Z: 15 5.585 1.587 0.554 0.346 0.643 0.429 CB 1.112 Z: 14 4.484 1.233 0.411 0.237 0.923 0.462 N 1.050 Z: 6 3.436 1.401 0.273 0.343 1.000 0.600 CB 1.021 Z: 7 2.854 1.612 0.299 0.327 0.667 0.333 CB 1.009 Z: 6 4.164 1.677 0.560 0.451 0.600 0.400 O 1.248 Z: 8 3.387 1.544 0.247 0.523 0.714 0.714 CB 0.910 Z: 6 3.830 1.432 0.258 0.632 0.800 0.400 C 1.049 Z: 14 7.319 1.613 0.708 0.429 0.769 0.538 CB 1.031 6 residues pruned to eliminate duplicates Z: 10 9.086 1.576 0.428 0.839 1.000 0.778 CB 1.005 Z: 6 4.344 1.381 0.507 0.277 1.000 0.600 O 1.201 Z: 6 3.144 1.496 0.510 0.464 0.600 0.600 CB 1.077 6 1.979 1.455 0.219 0.284 0.600 0.400 CB 1.061 ? 9 1.743 1.119 0.708 0.233 0.625 0.375 O 0.704 ? Z: 11 5.900 1.384 0.598 0.712 0.800 0.400 CB 0.870 Z: 10 4.809 1.480 0.393 0.385 0.778 0.333 CB 1.129 Z: 6 3.852 1.302 1.103 0.780 1.000 0.800 CB 0.491 6 residues pruned to eliminate duplicates Z: 7 5.600 1.706 0.505 0.508 0.667 0.500 N 1.326 6 residues pruned to eliminate duplicates Z: 10 10.293 1.523 0.559 0.730 1.000 0.778 N 1.176 Z: 9 8.014 1.439 1.000 0.837 0.750 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 10 7.155 1.549 0.636 0.513 0.778 0.556 CB 1.195 Z: 8 2.920 1.434 0.253 0.218 0.857 0.571 CB 0.998 Z: 8 3.485 1.345 0.620 0.455 1.000 0.571 CB 0.633 Z: 14 5.463 1.495 0.429 0.238 0.846 0.385 CB 1.136 Z: 13 6.720 1.600 0.668 0.326 0.917 0.417 CB 0.960 7 residues pruned to eliminate duplicates Z: 11 6.516 1.616 0.467 0.454 0.800 0.500 CB 1.139 6 residues pruned to eliminate duplicates Z: 6 2.789 1.556 0.061 0.335 1.000 0.400 CB 0.905 Z: 14 9.009 1.599 0.635 0.444 0.923 0.769 N 1.096 Z: 6 3.582 1.551 0.447 0.389 0.800 0.400 CB 1.004 Z: 19 6.022 1.601 0.353 0.263 0.778 0.444 CB 1.104 19 residues pruned to eliminate duplicates Z: 8 5.399 1.363 0.674 0.637 0.857 0.714 CB 0.918 Z: 10 4.502 1.513 0.390 0.328 0.778 0.556 CB 1.108 10 residues pruned to eliminate duplicates 6 1.793 1.371 0.778 0.291 0.600 0.400 CB 0.693 ? Z: 7 3.985 1.345 0.503 0.525 0.833 0.500 N 0.942 Z: 6 5.293 1.561 0.768 0.372 0.800 0.600 N 1.230 Z: 14 10.698 1.463 0.578 0.860 0.923 0.846 CB 1.023 13 residues pruned to eliminate duplicates Z: 9 6.866 1.596 0.584 0.834 0.625 0.250 CB 1.151 9 residues pruned to eliminate duplicates 6 1.380 1.270 0.486 0.393 0.800 0.400 CB 0.458 ? Z: 14 8.596 1.563 0.692 0.383 0.846 0.462 N 1.206 13 residues pruned to eliminate duplicates Z: 8 14.967 1.616 1.104 0.769 1.000 0.571 CB 1.311 Z: 7 6.541 1.399 0.948 0.852 0.833 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 12 6.149 1.360 0.530 0.874 1.000 1.000 CB 0.648 Z: 9 5.847 1.558 0.341 0.494 0.875 0.375 CB 1.138 Z: 8 5.242 1.544 0.649 0.466 0.857 0.286 CB 0.940 Z: 12 9.508 1.582 0.655 0.539 0.818 0.545 N 1.289 12 residues pruned to eliminate duplicates Z: 8 9.240 1.501 0.856 0.799 0.857 0.714 N 1.125 Z: 12 11.193 1.491 0.515 0.862 1.000 0.909 CB 1.096 11 residues pruned to eliminate duplicates Z: 6 2.312 1.311 0.604 0.469 0.800 0.600 CB 0.635 Z: 8 6.921 1.514 0.994 0.902 1.000 1.000 CB 0.618 Z: 11 4.594 1.453 0.479 0.379 0.800 0.600 N 0.961 Z: 6 4.771 1.397 0.442 0.640 0.800 0.600 N 1.162 Z: 8 3.482 1.509 0.255 0.515 0.857 0.714 CB 0.799 Z: 6 5.803 1.611 0.497 0.780 0.800 0.800 CB 1.051 8 1.494 1.395 0.326 0.214 0.571 0.429 N 0.749 ? Z: 9 3.716 1.593 0.100 0.259 0.750 0.625 CB 1.317 9 residues pruned to eliminate duplicates 6 1.466 1.290 -0.104 0.198 0.800 0.400 C 1.016 ? Z: 17 6.036 1.419 0.224 0.563 1.000 0.500 CB 0.818 12 residues pruned to eliminate duplicates Z: 10 10.026 1.636 0.471 0.593 1.000 0.556 CB 1.270 Z: 12 4.137 1.431 0.500 0.386 0.818 0.727 CB 0.802 Z: 11 2.512 1.303 0.427 0.227 0.700 0.300 CB 0.839 Z: 9 5.291 1.511 0.577 0.413 0.750 0.625 N 1.147 Z: 13 11.561 1.715 0.923 0.528 0.750 0.667 CB 1.312 26 residues pruned to eliminate duplicates Z: 7 13.435 1.709 0.851 0.825 1.000 0.833 CB 1.308 6 residues pruned to eliminate duplicates Z: 6 3.403 1.271 0.274 0.564 1.000 0.400 CB 0.883 Z: 9 3.598 1.548 0.376 0.590 0.750 0.750 CB 0.731 6 residues pruned to eliminate duplicates Z: 19 7.794 1.638 0.382 0.383 0.889 0.500 CB 1.034 6 residues pruned to eliminate duplicates Z: 7 3.000 1.282 0.221 0.439 0.833 0.500 N 1.000 Z: 9 9.930 1.428 1.071 0.597 1.000 0.625 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 3.514 1.311 0.324 0.570 0.857 0.714 CB 0.834 8 residues pruned to eliminate duplicates Z: 19 5.303 1.515 0.052 0.381 0.833 0.444 CB 1.068 13 residues pruned to eliminate duplicates Z: 7 4.875 1.462 1.232 0.271 0.833 0.500 N 0.950 Z: 6 4.876 1.507 0.731 0.454 1.000 0.600 CB 0.876 Z: 7 4.173 1.451 0.729 0.545 0.667 0.500 N 0.975 Z: 21 7.068 1.561 0.626 0.353 0.900 0.550 CB 0.811 16 residues pruned to eliminate duplicates Z: 8 8.500 1.580 0.890 0.569 0.857 0.571 CB 1.174 Z: 6 2.489 1.442 0.266 0.337 0.600 0.600 CB 1.214 Z: 10 7.470 1.440 0.824 0.793 1.000 0.778 CB 0.733 9 residues pruned to eliminate duplicates Z: 12 7.390 1.528 0.648 0.571 0.727 0.455 O 1.135 7 residues pruned to eliminate duplicates Z: 8 9.374 1.582 0.792 0.854 1.000 0.857 CB 0.923 8 residues pruned to eliminate duplicates Z: 10 2.850 1.440 0.220 0.196 0.889 0.444 CB 0.875 10 residues pruned to eliminate duplicates Z: 6 4.247 1.514 0.612 0.292 0.800 0.600 N 1.228 Z: 16 16.718 1.546 1.011 0.874 1.000 0.733 CB 1.010 Z: 7 2.336 1.275 0.641 0.366 0.833 0.333 CB 0.631 Z: 7 5.217 1.315 0.498 0.855 0.833 0.833 CB 0.958 Z: 6 3.107 1.298 0.658 0.486 0.800 0.600 CB 0.819 Z: 11 4.484 1.390 0.447 0.785 1.000 0.600 CB 0.549 4 residues pruned to eliminate duplicates Z: 6 5.206 1.553 0.331 0.717 0.800 0.600 O 1.156 6 residues pruned to eliminate duplicates Z: 7 5.509 1.409 0.300 0.656 0.833 0.667 N 1.274 Z: 6 3.124 1.533 0.067 0.556 0.800 0.600 CB 1.010 Z: 15 5.745 1.527 0.376 0.410 0.857 0.357 CB 0.936 6 residues pruned to eliminate duplicates Z: 14 9.730 1.394 0.611 0.897 0.846 0.538 CB 1.017 14 residues pruned to eliminate duplicates Z: 8 6.397 1.460 0.167 0.823 1.000 0.857 O 1.073 Z: 6 5.808 1.733 0.465 0.321 0.800 0.600 CA 1.559 Z: 6 4.148 1.621 0.624 0.760 0.800 0.800 CB 0.699 6 residues pruned to eliminate duplicates Z: 6 6.170 1.637 0.272 0.513 1.000 0.800 N 1.308 Z: 12 7.313 1.716 0.692 0.398 0.727 0.545 N 1.163 6 residues pruned to eliminate duplicates Z: 10 4.054 1.614 0.189 0.614 1.000 0.444 CB 0.632 Z: 11 5.926 1.524 0.475 0.347 0.900 0.400 N 1.094 6 residues pruned to eliminate duplicates 7 1.470 1.402 0.339 0.378 0.500 0.500 CB 0.728 ? 7 1.197 1.478 0.116 0.322 0.667 0.333 CB 0.541 ? Z: 8 4.035 1.438 0.776 0.486 0.714 0.571 CB 0.848 Z: 10 7.191 1.561 0.600 0.599 1.000 0.778 CB 0.873 10 residues pruned to eliminate duplicates Z: 18 7.937 1.559 0.267 0.395 0.941 0.588 CB 1.158 18 residues pruned to eliminate duplicates Z: 12 4.028 1.584 0.108 0.257 0.818 0.364 CB 1.117 12 residues pruned to eliminate duplicates Z: 21 11.555 1.600 0.680 0.482 0.850 0.550 CB 1.151 21 residues pruned to eliminate duplicates Z: 9 2.938 1.447 0.455 0.275 0.625 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 15 8.321 1.599 0.361 0.507 0.929 0.643 CB 1.093 11 residues pruned to eliminate duplicates 6 1.305 1.204 0.403 0.403 0.600 0.600 CB 0.638 ? Z: 14 8.161 1.672 0.344 0.383 0.923 0.538 CB 1.237 14 residues pruned to eliminate duplicates Z: 7 4.960 1.520 0.822 0.374 0.667 0.500 O 1.254 Z: 6 3.014 1.499 0.244 0.358 0.800 0.200 CB 1.053 Z: 8 2.437 1.305 0.314 0.333 0.571 0.429 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 6.674 1.521 0.747 0.530 1.000 0.500 CB 0.862 6 residues pruned to eliminate duplicates Z: 8 8.346 1.532 0.540 0.726 1.000 0.714 CB 1.090 Z: 6 2.725 1.414 0.111 0.463 1.000 0.600 CB 0.806 Z: 12 14.897 1.665 0.673 0.692 1.000 0.818 CB 1.352 12 residues pruned to eliminate duplicates Z: 6 5.514 1.369 0.495 0.748 1.000 0.600 N 0.966 Z: 9 5.851 1.479 0.811 0.761 0.750 0.375 CB 0.817 9 residues pruned to eliminate duplicates Z: 10 4.979 1.656 0.116 0.528 0.889 0.667 CB 0.982 12 residues pruned to eliminate duplicates Z: 12 7.341 1.626 0.560 0.546 0.818 0.727 CB 1.020 7 1.906 1.518 0.684 0.789 0.833 0.500 CB 0.283 ? Z: 9 10.567 1.607 0.638 0.866 1.000 0.750 CB 1.040 18 residues pruned to eliminate duplicates Z: 9 2.950 1.450 0.187 0.337 0.875 0.750 CB 0.828 Z: 8 4.362 1.434 0.537 0.803 0.714 0.429 CB 0.804 6 residues pruned to eliminate duplicates Z: 6 2.520 1.484 0.660 0.369 0.600 0.400 CB 0.877 Z: 15 5.262 1.566 0.527 0.405 0.786 0.357 CB 0.826 6 residues pruned to eliminate duplicates 6 1.858 1.293 -0.022 0.460 0.800 0.600 N 0.855 ? Z: 10 3.851 1.409 0.365 0.381 0.667 0.333 CB 1.135 Z: 6 6.038 1.397 0.818 0.518 1.000 0.400 CB 1.045 Z: 12 10.004 1.482 0.465 0.783 1.000 0.545 CB 1.083 6 1.891 1.495 0.037 0.120 0.800 0.200 CB 1.100 ? 6 1.746 1.264 0.308 0.423 0.800 0.600 N 0.639 ? Z: 13 12.457 1.718 0.720 0.666 0.833 0.833 CB 1.252 11 residues pruned to eliminate duplicates Z: 13 6.498 1.459 0.515 0.517 0.833 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 8 7.240 1.602 0.661 0.592 0.857 0.571 N 1.098 Z: 18 4.382 1.342 0.380 0.305 0.765 0.412 CB 0.932 6 residues pruned to eliminate duplicates Z: 8 4.819 1.610 0.188 0.408 0.857 0.571 N 1.223 8 residues pruned to eliminate duplicates Z: 8 2.617 1.485 0.448 0.263 0.571 0.571 CB 1.055 Z: 7 5.430 1.455 0.157 0.642 1.000 0.667 CB 1.152 Z: 7 5.424 1.393 0.332 0.726 1.000 0.500 O 0.973 5 residues pruned to eliminate duplicates Z: 12 3.910 1.545 0.335 0.298 0.727 0.455 CB 0.985 Z: 6 4.096 1.426 0.460 0.468 0.800 0.600 CA 1.136 6 residues pruned to eliminate duplicates Z: 7 6.081 1.386 0.756 0.854 1.000 0.333 CB 0.753 Z: 6 2.128 1.311 0.374 0.444 0.600 0.400 N 0.932 Z: 11 5.310 1.400 0.307 0.429 0.900 0.200 CB 1.098 Z: 11 2.749 1.266 0.136 0.316 0.800 0.600 N 0.927 Z: 6 2.967 1.385 -0.106 0.611 1.000 0.600 CB 0.964 Z: 9 9.902 1.638 0.677 0.592 0.875 0.625 N 1.334 9 residues pruned to eliminate duplicates Z: 17 10.409 1.517 0.723 0.476 0.875 0.500 N 1.166 17 residues pruned to eliminate duplicates Z: 12 6.397 1.402 0.664 0.877 1.000 0.818 CB 0.600 Z: 7 2.378 1.381 0.579 0.233 0.667 0.500 CB 0.910 Z: 7 2.338 1.153 0.460 0.419 0.667 0.667 CB 0.926 Z: 26 11.245 1.532 0.515 0.379 0.920 0.520 O 1.199 15 residues pruned to eliminate duplicates Z: 9 2.884 1.206 0.397 0.765 0.625 0.250 CB 0.766 Z: 15 6.336 1.563 0.660 0.376 0.857 0.643 CB 0.869 15 residues pruned to eliminate duplicates Z: 6 3.351 1.338 0.686 0.438 0.800 0.600 CB 0.886 Z: 10 4.828 1.550 0.266 0.352 0.778 0.333 N 1.237 Z: 12 3.614 1.341 0.228 0.214 0.909 0.364 N 1.019 17 residues pruned to eliminate duplicates Z: 7 3.676 1.258 0.333 0.521 1.000 0.333 CB 0.876 Z: 9 3.878 1.375 0.490 0.362 0.750 0.375 N 1.035 Z: 7 2.807 1.398 0.258 0.240 0.833 0.333 CB 1.056 Z: 11 4.098 1.429 0.269 0.368 0.800 0.600 CB 1.030 Z: 7 3.006 1.381 0.141 0.475 0.833 0.500 CB 0.959 Z: 6 8.210 1.423 0.806 0.877 1.000 1.000 O 1.037 Z: 7 5.370 1.480 0.500 0.531 1.000 0.667 CB 0.958 7 residues pruned to eliminate duplicates 6 1.596 1.284 0.434 0.306 0.600 0.600 C 0.802 ? Z: 8 2.056 1.443 0.442 0.317 0.571 0.286 CB 0.800 Z: 6 2.547 1.499 0.496 0.268 0.600 0.400 CB 1.102 Z: 13 3.935 1.373 0.590 0.175 0.667 0.333 CB 1.157 Z: 14 9.368 1.420 0.571 0.820 1.000 0.769 CB 0.882 14 residues pruned to eliminate duplicates Z: 15 9.677 1.502 0.632 0.558 0.857 0.643 CB 1.163 15 residues pruned to eliminate duplicates Z: 6 2.381 1.288 0.690 0.290 0.600 0.400 CB 1.031 Z: 6 2.298 1.374 0.051 0.418 0.800 0.400 N 0.970 Z: 8 4.503 1.396 0.425 0.507 0.857 0.714 CB 0.992 Z: 13 9.921 1.569 1.028 0.563 0.833 0.750 CB 1.016 13 residues pruned to eliminate duplicates Z: 11 2.504 1.335 0.325 0.217 0.600 0.400 CA 1.041 Z: 8 4.275 1.398 0.473 0.622 0.714 0.143 CB 0.979 5 residues pruned to eliminate duplicates Z: 12 7.188 1.500 0.654 0.365 0.818 0.455 CB 1.234 8 residues pruned to eliminate duplicates Z: 7 3.948 1.507 0.379 0.301 0.833 0.667 O 1.161 Z: 6 2.968 1.103 0.749 0.568 0.800 0.600 N 0.805 Z: 6 4.455 1.548 0.663 0.490 0.800 0.600 CB 0.976 5 residues pruned to eliminate duplicates Z: 8 2.823 1.268 0.724 0.321 0.714 0.571 O 0.833 Z: 21 11.381 1.589 0.619 0.462 0.900 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 12 3.730 1.564 0.349 0.267 0.727 0.364 CB 0.955 12 residues pruned to eliminate duplicates Z: 9 4.906 1.515 0.506 0.404 0.750 0.500 CB 1.121 Z: 11 2.549 1.424 0.483 0.126 0.700 0.600 CB 0.871 11 residues pruned to eliminate duplicates Z: 21 8.429 1.526 0.526 0.385 0.850 0.600 CB 1.076 11 residues pruned to eliminate duplicates Z: 20 5.825 1.490 0.092 0.362 0.895 0.632 CB 1.065 14 residues pruned to eliminate duplicates Z: 14 8.581 1.657 0.437 0.603 0.923 0.615 CB 0.982 14 residues pruned to eliminate duplicates Z: 12 4.525 1.516 0.460 0.308 0.818 0.364 CB 0.932 Z: 6 6.249 1.264 0.901 0.808 1.000 1.000 N 0.889 7 1.626 1.379 0.451 0.346 0.667 0.500 CB 0.589 ? Z: 8 4.811 1.512 0.581 0.451 0.714 0.571 CB 1.119 5 residues pruned to eliminate duplicates Z: 9 5.008 1.439 0.616 0.533 0.750 0.375 CB 0.983 5 residues pruned to eliminate duplicates Z: 9 8.361 1.594 0.613 0.740 0.875 0.875 CB 1.060 19 residues pruned to eliminate duplicates Z: 11 4.179 1.503 0.409 0.882 0.900 0.900 CB 0.502 Z: 10 6.093 1.467 0.304 0.850 0.889 0.556 CB 0.885 10 residues pruned to eliminate duplicates Z: 6 2.276 1.446 0.331 0.252 0.600 0.400 C 1.172 Z: 9 5.094 1.420 0.456 0.506 0.750 0.625 N 1.154 Z: 8 4.575 1.597 0.169 0.357 0.857 0.571 CB 1.261 Z: 9 3.911 1.536 0.147 0.285 0.875 0.500 CB 1.143 10 residues pruned to eliminate duplicates Z: 11 3.682 1.290 0.439 0.440 0.800 0.500 CB 0.834 Z: 10 6.463 1.395 0.812 0.836 0.889 0.667 CB 0.717 11 residues pruned to eliminate duplicates 6 1.902 1.266 0.195 0.473 0.600 0.200 N 0.963 ? Z: 8 6.039 1.448 0.203 0.832 1.000 0.714 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 2.891 1.119 0.814 0.286 0.833 0.500 O 0.888 7 1.935 1.341 0.007 0.454 0.667 0.500 CB 0.920 ? Z: 7 3.867 1.487 0.344 0.550 0.667 0.667 CB 1.128 4 residues pruned to eliminate duplicates Z: 19 7.530 1.337 0.624 0.801 0.889 0.667 CB 0.707 Z: 11 3.974 1.469 0.268 0.293 0.700 0.400 N 1.215 Z: 11 3.161 1.313 0.444 0.802 0.900 0.600 CB 0.450 Z: 8 10.091 1.707 0.438 0.827 1.000 0.857 CB 1.170 8 residues pruned to eliminate duplicates Z: 15 10.671 1.566 0.479 0.649 0.929 0.786 CB 1.154 15 residues pruned to eliminate duplicates Z: 6 2.559 1.364 -0.067 0.359 1.000 0.600 N 1.047 Z: 6 2.027 1.467 -0.186 0.401 0.800 0.600 O 1.053 Z: 6 2.156 1.337 0.421 0.284 0.800 0.600 O 0.809 Z: 6 3.405 1.465 0.361 0.502 0.800 0.400 CB 0.953 Z: 7 4.101 1.567 0.069 0.609 0.833 0.667 CB 1.082 7 residues pruned to eliminate duplicates 7 1.871 1.263 0.420 0.188 0.667 0.333 C 0.929 ? Z: 7 6.900 1.391 0.645 0.773 1.000 0.500 CB 0.967 Z: 6 2.034 1.482 -0.122 0.289 1.000 0.600 CB 0.886 5 residues pruned to eliminate duplicates 547 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 11 D: 17 E: 12 F: 14 G: 10 H: 6 I: 7 J: 7 K: 9 L: 15 M: 12 N: 8 O: 16 P: 7 Q: 18 R: 7 S: 14 T: 16 U: 16 V: 21 W: 11 X: 23 Y: 10 Z: 11 Z: 14 Z: 7 Z: 12 Z: 18 Z: 21 Z: 11 Z: 16 Z: 21 Z: 7 Z: 10 Z: 7 Z: 6 Z: 12 Z: 9 Z: 8 Z: 8 Z: 7 Z: 15 Z: 10 Z: 10 CC for partial structure against native data = 22.39 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.423, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.765 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2884 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 759 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 9.485 1.700 0.563 0.560 0.909 0.636 CB 1.118 B: 14 11.597 1.835 0.715 0.456 0.692 0.385 CB 1.544 C: 8 13.960 1.955 0.824 0.755 0.857 0.857 N 1.375 D: 19 12.745 1.827 0.544 0.519 0.833 0.667 CB 1.253 E: 9 11.512 2.003 0.655 0.668 0.750 0.750 CB 1.402 9 residues pruned to eliminate duplicates F: 9 8.749 1.741 0.733 0.486 0.750 0.500 N 1.386 9 residues pruned to eliminate duplicates G: 15 6.183 1.589 0.802 0.408 0.643 0.429 CB 0.988 15 residues pruned to eliminate duplicates H: 18 13.723 1.783 0.457 0.513 0.824 0.706 CB 1.535 I: 17 13.690 1.802 0.488 0.555 0.875 0.562 CB 1.382 J: 15 13.927 1.746 0.522 0.569 0.929 0.643 CB 1.410 15 residues pruned to eliminate duplicates K: 10 11.059 1.687 0.290 0.791 0.889 0.667 CB 1.476 L: 6 7.835 1.922 0.618 0.482 0.800 0.600 CB 1.433 M: 17 8.613 1.535 0.365 0.775 0.812 0.625 CB 0.993 N: 11 9.857 1.876 0.333 0.583 0.800 0.700 CB 1.439 11 residues pruned to eliminate duplicates O: 8 9.887 1.840 0.849 0.491 0.714 0.714 CB 1.551 8 residues pruned to eliminate duplicates P: 13 12.892 1.828 0.459 0.482 0.917 0.417 N 1.550 13 residues pruned to eliminate duplicates Q: 6 4.050 1.910 -0.198 0.761 1.000 0.800 CB 0.938 R: 12 11.732 1.717 0.935 0.684 0.909 0.909 CB 0.989 S: 9 6.761 1.707 0.234 0.626 0.875 0.625 CB 1.152 T: 8 6.525 1.499 0.515 0.604 0.857 0.429 O 1.148 8 residues pruned to eliminate duplicates U: 10 11.496 1.619 0.719 0.670 0.889 0.778 N 1.324 V: 20 13.681 1.761 0.664 0.558 0.842 0.632 CB 1.202 W: 6 10.495 1.916 0.432 0.640 1.000 0.600 O 1.500 6 residues pruned to eliminate duplicates X: 15 15.981 1.959 0.599 0.657 0.929 0.643 CB 1.269 18 residues pruned to eliminate duplicates Y: 7 7.212 1.652 0.777 0.754 0.833 0.667 CB 0.960 Z: 11 9.797 1.972 0.248 0.624 1.000 1.000 CB 1.120 Z: 11 15.394 1.840 0.689 0.862 0.900 0.700 CB 1.279 Z: 7 5.645 1.997 0.071 0.674 0.833 0.667 CB 1.101 Z: 12 15.452 1.648 0.834 0.863 0.909 0.636 CB 1.243 Z: 11 6.958 1.824 0.385 0.643 0.900 0.800 CB 0.847 Z: 12 6.696 1.296 0.807 0.587 0.909 0.364 CB 0.872 12 residues pruned to eliminate duplicates Z: 8 6.126 1.850 0.287 0.588 0.857 0.571 CB 1.042 Z: 10 10.980 1.989 0.400 0.691 1.000 1.000 CB 1.104 10 residues pruned to eliminate duplicates Z: 10 8.151 1.826 0.895 0.404 0.667 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 6 7.234 1.740 0.149 0.856 1.000 1.000 CB 1.192 6 residues pruned to eliminate duplicates Z: 13 15.284 1.848 0.522 0.630 0.917 0.750 CB 1.515 14 residues pruned to eliminate duplicates Z: 6 2.298 1.732 0.591 0.282 1.000 0.400 CB 0.477 Z: 7 6.583 1.599 0.208 0.562 1.000 1.000 N 1.310 7 residues pruned to eliminate duplicates Z: 12 12.400 1.738 0.794 0.590 1.000 0.818 CB 1.100 12 residues pruned to eliminate duplicates Z: 10 7.492 1.554 0.512 0.892 1.000 0.889 CB 0.763 Z: 7 5.017 1.752 0.506 0.398 0.833 0.333 CB 1.038 6 residues pruned to eliminate duplicates Z: 7 4.819 1.832 0.003 0.585 1.000 0.667 CB 0.987 Z: 16 9.923 1.783 0.730 0.271 0.867 0.467 CB 1.244 Z: 13 7.751 1.653 0.309 0.338 0.917 0.500 CB 1.346 Z: 9 9.589 1.704 0.603 0.904 1.000 0.875 CB 0.884 Z: 6 3.155 1.659 0.873 0.297 0.600 0.600 CB 0.950 Z: 18 9.016 1.490 0.302 0.732 0.941 0.647 CB 0.972 14 residues pruned to eliminate duplicates Z: 9 7.907 1.569 0.424 0.824 0.875 0.375 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 5.676 1.599 0.469 0.446 1.000 1.000 CB 1.142 Z: 9 6.147 1.629 0.175 0.695 0.750 0.625 CB 1.268 7 residues pruned to eliminate duplicates Z: 15 9.379 1.534 0.703 0.399 0.929 0.500 CB 1.150 4 residues pruned to eliminate duplicates Z: 16 7.337 1.686 0.462 0.420 0.800 0.667 CB 1.045 Z: 15 13.254 1.746 0.614 0.470 0.929 0.571 CB 1.396 15 residues pruned to eliminate duplicates Z: 17 16.296 1.880 0.522 0.594 0.875 0.562 CB 1.489 17 residues pruned to eliminate duplicates Z: 12 6.940 1.827 0.194 0.545 0.818 0.455 CB 1.122 5 residues pruned to eliminate duplicates Z: 6 2.591 1.446 0.396 0.666 0.600 0.600 CB 0.821 Z: 6 3.940 1.487 0.432 0.693 0.800 0.600 CB 0.867 5 residues pruned to eliminate duplicates Z: 12 10.993 1.744 0.699 0.556 0.909 0.636 CB 1.166 12 residues pruned to eliminate duplicates Z: 7 6.230 1.612 0.759 0.785 1.000 0.833 CB 0.698 Z: 8 5.693 1.749 0.116 0.695 0.857 0.857 CB 1.077 7 residues pruned to eliminate duplicates Z: 13 8.590 1.380 0.502 0.793 1.000 0.583 CB 0.925 13 residues pruned to eliminate duplicates Z: 16 9.625 1.849 0.375 0.502 0.867 0.733 CB 1.126 16 residues pruned to eliminate duplicates 6 1.324 1.557 0.646 0.290 0.400 0.400 CB 0.732 ? Z: 12 14.563 1.777 0.620 0.782 0.909 0.636 CB 1.309 10 residues pruned to eliminate duplicates Z: 17 4.964 1.552 0.266 0.329 0.688 0.312 CB 1.108 17 residues pruned to eliminate duplicates Z: 15 11.492 1.667 0.619 0.592 0.929 0.643 CB 1.122 Z: 6 5.784 1.768 0.212 0.732 0.800 0.400 CB 1.225 Z: 6 2.594 1.107 0.550 0.483 1.000 0.400 N 0.688 Z: 8 21.762 2.096 0.626 0.851 1.000 1.000 CB 1.787 9 residues pruned to eliminate duplicates Z: 9 5.303 1.405 0.231 0.577 0.875 0.625 C 1.149 Z: 14 7.748 1.718 0.687 0.344 0.692 0.385 CB 1.269 14 residues pruned to eliminate duplicates Z: 11 5.198 1.851 0.292 0.469 0.900 0.800 CB 0.789 11 residues pruned to eliminate duplicates Z: 9 5.511 1.583 0.442 0.516 0.750 0.625 N 1.120 9 residues pruned to eliminate duplicates Z: 15 9.649 1.706 0.509 0.444 0.786 0.500 N 1.350 13 residues pruned to eliminate duplicates Z: 14 6.565 1.616 0.566 0.772 0.769 0.462 CB 0.735 Z: 8 12.902 1.862 0.466 0.691 1.000 1.000 CB 1.501 Z: 12 6.545 1.868 0.110 0.433 0.909 0.636 CB 1.122 Z: 16 9.805 1.707 0.560 0.438 0.867 0.533 CB 1.171 17 residues pruned to eliminate duplicates Z: 11 4.745 1.747 0.257 0.442 0.800 0.600 CB 0.907 Z: 12 6.857 1.684 0.450 0.345 0.909 0.364 CB 1.103 Z: 7 2.978 1.638 0.323 0.408 0.833 0.333 CB 0.741 8 1.611 1.285 0.334 0.225 0.714 0.286 CB 0.686 ? Z: 11 13.092 1.839 0.890 0.716 0.900 0.800 CB 1.088 17 residues pruned to eliminate duplicates Z: 7 3.696 1.585 0.575 0.248 0.667 0.500 N 1.213 Z: 14 16.205 1.785 0.927 0.652 0.846 0.615 CB 1.340 13 residues pruned to eliminate duplicates Z: 9 10.288 1.846 0.300 0.632 1.000 0.625 CB 1.339 Z: 8 7.303 1.696 0.501 0.630 0.857 0.571 CB 1.119 8 residues pruned to eliminate duplicates Z: 9 3.594 1.354 0.079 0.695 0.875 0.625 CB 0.832 Z: 13 6.794 1.709 0.552 0.328 0.833 0.500 CB 1.072 6 residues pruned to eliminate duplicates Z: 7 3.219 1.818 0.194 0.457 0.667 0.667 CB 0.948 Z: 13 10.193 1.852 0.468 0.380 0.833 0.417 N 1.476 6 residues pruned to eliminate duplicates Z: 6 5.054 1.767 0.428 0.810 1.000 0.600 CB 0.683 6 residues pruned to eliminate duplicates Z: 16 16.653 1.790 0.735 0.571 0.867 0.733 CB 1.492 17 residues pruned to eliminate duplicates 6 1.505 1.451 0.172 0.209 0.600 0.400 CB 0.930 ? Z: 8 6.890 1.497 0.366 0.552 1.000 0.714 CB 1.210 Z: 18 9.338 1.750 0.547 0.366 0.706 0.471 CB 1.368 18 residues pruned to eliminate duplicates Z: 7 7.450 1.760 0.335 0.825 1.000 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 11 6.014 1.570 0.317 0.849 1.000 0.700 CB 0.682 Z: 12 5.777 1.353 0.521 0.723 0.818 0.636 CB 0.845 11 residues pruned to eliminate duplicates Z: 8 4.288 1.680 0.250 0.429 0.714 0.571 CB 1.163 Z: 6 2.220 1.330 0.530 0.337 1.000 0.800 CB 0.583 Z: 9 7.254 1.532 0.827 0.787 0.750 0.750 CB 0.949 Z: 11 4.493 1.533 0.688 0.392 0.600 0.300 CB 1.026 Z: 8 5.057 1.686 0.455 0.891 1.000 0.714 CB 0.560 Z: 10 11.910 1.800 0.673 0.602 1.000 0.778 N 1.197 9 residues pruned to eliminate duplicates Z: 15 4.520 1.640 0.245 0.231 0.714 0.429 CB 1.134 15 residues pruned to eliminate duplicates Z: 8 6.443 1.622 0.628 0.438 0.857 0.571 CB 1.147 Z: 6 3.878 1.318 0.131 0.645 1.000 0.400 CB 1.017 Z: 11 9.074 1.647 0.960 0.677 0.800 0.700 CB 0.944 Z: 19 12.292 1.828 0.430 0.412 0.889 0.444 CB 1.367 23 residues pruned to eliminate duplicates Z: 10 12.796 1.978 0.433 0.768 1.000 1.000 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 3.806 1.626 0.495 0.851 0.800 0.800 CB 0.648 5 residues pruned to eliminate duplicates Z: 9 6.897 1.753 -0.006 0.814 0.875 0.500 CB 1.217 Z: 9 5.856 1.647 0.166 0.515 0.875 0.500 CB 1.214 3 residues pruned to eliminate duplicates Z: 6 8.624 1.953 0.693 0.703 0.800 0.800 CB 1.212 Z: 12 5.626 1.707 0.278 0.345 0.818 0.455 CB 1.125 Z: 11 7.268 1.700 0.569 0.418 0.800 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 12 13.781 1.583 0.727 0.894 1.000 0.818 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 7.096 1.718 0.855 0.419 0.800 0.600 CB 0.958 11 residues pruned to eliminate duplicates Z: 11 7.103 1.618 0.383 0.583 1.000 0.300 CB 0.927 Z: 8 8.240 1.605 0.685 0.890 1.000 1.000 CB 0.829 6 residues pruned to eliminate duplicates Z: 6 5.351 1.816 0.198 0.483 0.800 0.800 O 1.399 Z: 9 6.228 1.963 0.004 0.708 1.000 1.000 CB 0.924 9 residues pruned to eliminate duplicates Z: 12 5.187 1.403 0.606 0.909 1.000 0.909 CB 0.492 Z: 6 4.843 1.624 0.409 0.742 0.600 0.600 CB 1.270 Z: 7 9.873 1.763 0.419 0.698 1.000 0.833 CB 1.344 6 residues pruned to eliminate duplicates Z: 6 3.484 1.756 0.508 0.433 0.600 0.600 CB 1.051 Z: 11 6.749 1.653 0.242 0.600 0.900 0.500 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 13.258 1.747 0.660 0.914 1.000 1.000 O 1.143 7 residues pruned to eliminate duplicates Z: 11 8.093 1.556 0.710 0.551 0.900 0.700 CB 1.017 10 residues pruned to eliminate duplicates Z: 11 5.743 1.592 0.609 0.422 0.700 0.500 CB 1.098 Z: 6 3.084 1.822 0.322 0.759 0.800 0.400 CB 0.569 Z: 7 5.457 1.809 0.003 0.620 0.833 0.500 N 1.316 Z: 6 3.335 1.511 0.081 0.403 0.800 0.400 CB 1.264 Z: 6 5.335 1.364 0.949 0.617 0.800 0.600 CB 1.005 Z: 13 8.619 1.838 0.348 0.478 0.833 0.583 CB 1.232 13 residues pruned to eliminate duplicates Z: 10 12.624 1.747 0.726 0.649 1.000 0.667 N 1.214 10 residues pruned to eliminate duplicates Z: 9 5.514 1.506 0.539 0.374 0.875 0.750 CB 1.100 Z: 7 4.153 1.683 0.258 0.738 0.667 0.500 CB 0.970 Z: 8 6.634 1.695 0.467 0.423 0.857 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 9.358 1.711 0.513 0.767 1.000 1.000 CB 1.276 Z: 10 8.875 1.594 0.642 0.586 0.778 0.667 N 1.338 10 residues pruned to eliminate duplicates Z: 11 10.197 1.900 0.474 0.623 0.900 0.800 CB 1.139 11 residues pruned to eliminate duplicates Z: 9 12.828 1.915 0.595 0.732 1.000 0.875 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 8.256 1.747 0.685 0.562 0.625 0.625 N 1.493 9 residues pruned to eliminate duplicates Z: 12 3.944 1.606 0.359 0.292 0.818 0.545 CB 0.841 7 residues pruned to eliminate duplicates Z: 6 3.021 1.464 0.344 0.405 1.000 0.600 CB 0.760 Z: 10 7.738 1.718 0.612 0.515 0.889 0.667 N 1.032 7 residues pruned to eliminate duplicates Z: 10 3.510 1.337 0.420 0.554 0.778 0.556 CB 0.752 Z: 9 5.454 1.762 0.342 0.495 0.625 0.500 N 1.311 9 residues pruned to eliminate duplicates Z: 9 2.311 1.523 0.003 0.398 0.625 0.625 CB 0.953 Z: 7 4.935 1.784 -0.111 0.800 1.000 0.833 CB 0.977 Z: 15 7.194 1.569 0.612 0.473 0.786 0.571 CB 0.994 Z: 18 9.070 1.667 0.539 0.439 0.765 0.412 CB 1.195 18 residues pruned to eliminate duplicates Z: 19 10.763 1.603 0.631 0.701 0.833 0.667 CB 0.970 16 residues pruned to eliminate duplicates Z: 6 2.614 1.743 -0.014 0.439 0.800 0.600 CB 0.905 7 1.947 1.418 0.086 0.246 1.000 0.667 CB 0.692 ? Z: 8 2.250 1.456 0.054 0.291 0.857 0.571 CB 0.818 Z: 12 6.274 1.444 0.651 0.841 0.818 0.727 CB 0.723 12 residues pruned to eliminate duplicates Z: 6 3.742 1.749 0.051 0.495 1.000 1.000 CB 0.915 6 residues pruned to eliminate duplicates Z: 11 6.478 1.634 0.536 0.367 0.800 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 9 5.717 1.703 0.417 0.451 0.875 0.500 CB 1.007 Z: 11 9.395 1.804 0.569 0.483 0.900 0.700 CB 1.186 9 residues pruned to eliminate duplicates Z: 26 9.247 1.685 0.409 0.356 0.880 0.400 CB 1.034 24 residues pruned to eliminate duplicates Z: 6 8.492 1.899 0.167 0.847 1.000 0.800 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 3.624 1.621 0.500 0.463 0.600 0.400 CB 1.154 Z: 11 15.233 1.669 0.651 0.908 1.000 0.900 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 5.385 1.423 0.564 0.658 1.000 0.800 CB 0.934 Z: 6 4.678 1.419 0.483 0.766 1.000 0.400 CB 0.785 Z: 8 2.570 1.677 0.118 0.410 0.857 0.571 CB 0.665 Z: 6 3.320 1.379 0.282 0.460 0.800 0.600 C 1.095 Z: 6 4.799 1.530 0.426 0.714 0.800 0.400 CB 1.013 Z: 10 2.649 1.353 0.745 0.222 0.667 0.444 N 0.777 Z: 11 10.081 1.640 0.537 0.882 1.000 0.900 CB 0.915 9 residues pruned to eliminate duplicates Z: 12 14.096 1.618 0.456 0.887 1.000 0.818 CB 1.301 11 residues pruned to eliminate duplicates Z: 8 5.719 1.629 0.470 0.723 0.857 0.714 CB 0.861 8 residues pruned to eliminate duplicates Z: 9 4.013 1.556 0.180 0.364 0.875 0.750 O 1.023 Z: 7 3.814 1.642 0.667 0.452 0.500 0.500 CB 1.196 Z: 11 11.747 1.697 0.399 0.902 0.900 0.900 CB 1.240 11 residues pruned to eliminate duplicates Z: 10 8.454 1.623 0.726 0.910 1.000 0.667 CB 0.714 11 residues pruned to eliminate duplicates Z: 7 6.326 1.771 0.500 0.437 0.667 0.500 CB 1.557 13 residues pruned to eliminate duplicates Z: 7 4.770 1.515 0.633 0.473 0.833 0.500 N 0.971 Z: 7 5.082 1.491 0.389 0.817 1.000 1.000 CB 0.761 3 residues pruned to eliminate duplicates Z: 14 5.468 1.464 0.567 0.536 0.769 0.385 CB 0.830 Z: 17 6.644 1.631 0.177 0.391 0.875 0.438 CB 1.110 12 residues pruned to eliminate duplicates Z: 6 3.622 1.683 0.720 0.784 0.800 0.400 CB 0.545 Z: 7 2.973 1.240 0.325 0.672 0.833 0.500 CB 0.756 Z: 12 11.101 1.852 0.494 0.638 1.000 0.818 CB 1.064 12 residues pruned to eliminate duplicates Z: 9 2.932 1.162 0.938 0.595 0.750 0.625 CB 0.560 Z: 13 7.448 1.464 0.329 0.784 1.000 0.667 CB 0.860 Z: 6 3.701 1.595 0.189 0.376 0.800 0.600 O 1.246 6 residues pruned to eliminate duplicates Z: 7 2.503 1.325 0.362 0.428 0.667 0.500 CB 0.915 Z: 12 3.732 1.826 0.080 0.329 0.636 0.455 CB 1.082 12 residues pruned to eliminate duplicates Z: 10 2.364 1.255 0.200 0.116 1.000 0.556 CB 0.850 Z: 13 9.889 1.509 0.519 0.795 0.833 0.583 CB 1.154 13 residues pruned to eliminate duplicates Z: 10 5.039 1.769 0.448 0.372 0.667 0.444 CB 1.128 7 residues pruned to eliminate duplicates Z: 12 3.304 1.555 0.275 0.199 0.545 0.364 CB 1.319 9 residues pruned to eliminate duplicates Z: 11 5.416 1.428 0.491 0.305 0.800 0.400 N 1.250 Z: 9 3.965 1.606 -0.123 0.405 0.875 0.500 O 1.256 Z: 6 4.525 1.429 0.531 0.787 0.800 0.800 CB 0.898 Z: 14 5.109 1.662 0.267 0.331 0.769 0.538 CB 1.052 14 residues pruned to eliminate duplicates Z: 12 3.484 1.637 -0.001 0.468 0.727 0.545 CB 0.912 12 residues pruned to eliminate duplicates Z: 17 6.599 1.688 0.340 0.331 0.750 0.500 CB 1.170 17 residues pruned to eliminate duplicates Z: 13 6.503 1.745 0.521 0.378 0.833 0.583 CB 0.966 6 residues pruned to eliminate duplicates Z: 8 8.706 1.608 0.572 0.762 1.000 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 8 6.515 1.640 0.551 0.559 0.857 0.571 CB 1.066 Z: 10 7.039 1.596 0.405 0.714 0.889 0.667 CB 0.970 10 residues pruned to eliminate duplicates Z: 10 4.721 1.388 0.392 0.519 0.889 0.333 CB 0.899 3 residues pruned to eliminate duplicates Z: 16 9.690 1.751 0.655 0.441 0.800 0.667 CB 1.147 11 residues pruned to eliminate duplicates Z: 15 9.841 1.805 0.441 0.386 0.786 0.571 N 1.453 13 residues pruned to eliminate duplicates Z: 6 7.895 1.484 0.992 0.852 1.000 0.800 CB 0.883 6 residues pruned to eliminate duplicates Z: 7 5.739 1.557 0.635 0.760 1.000 0.500 CB 0.730 Z: 7 4.218 1.290 0.387 0.364 1.000 0.500 C 1.114 Z: 8 3.567 1.437 0.348 0.581 0.857 0.714 CB 0.751 Z: 11 4.043 1.400 0.695 0.339 0.700 0.300 N 0.917 Z: 11 5.899 1.667 0.635 0.221 0.700 0.400 CB 1.356 Z: 11 6.171 1.653 0.743 0.842 0.700 0.500 CB 0.721 10 residues pruned to eliminate duplicates Z: 6 3.522 1.149 0.423 0.819 1.000 0.600 CB 0.731 Z: 9 7.478 1.647 0.470 0.855 1.000 0.875 CB 0.805 9 residues pruned to eliminate duplicates Z: 23 9.306 1.691 0.439 0.389 0.864 0.455 CB 1.063 29 residues pruned to eliminate duplicates Z: 10 6.494 1.729 0.363 0.279 0.778 0.667 CB 1.517 13 residues pruned to eliminate duplicates Z: 9 3.284 1.571 0.078 0.295 0.875 0.500 N 0.985 9 residues pruned to eliminate duplicates Z: 8 4.900 1.565 0.213 0.442 0.857 0.286 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 3.466 1.378 0.576 0.307 0.667 0.500 N 1.210 Z: 9 9.314 1.456 0.859 0.705 1.000 0.750 CB 1.010 7 residues pruned to eliminate duplicates Z: 9 3.426 1.434 0.396 0.513 0.875 0.500 CB 0.683 Z: 8 9.375 1.607 0.747 0.636 1.000 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 7 3.634 1.504 0.075 0.325 1.000 0.500 CB 1.112 Z: 7 4.610 1.394 0.436 0.426 1.000 0.667 N 1.015 7 residues pruned to eliminate duplicates Z: 8 6.939 1.793 0.398 0.643 0.714 0.714 CB 1.282 8 residues pruned to eliminate duplicates Z: 10 4.717 1.675 0.226 0.388 0.889 0.778 CB 0.970 Z: 16 9.149 1.815 0.340 0.550 0.867 0.867 CB 1.068 16 residues pruned to eliminate duplicates Z: 10 7.068 1.371 0.792 0.870 0.889 0.667 CB 0.787 Z: 10 10.672 1.535 0.761 0.804 0.889 0.778 CB 1.136 Z: 11 9.145 1.702 0.434 0.582 0.900 0.800 CB 1.217 9 residues pruned to eliminate duplicates 6 0.964 1.612 0.238 0.104 0.600 0.200 CB 0.596 ? Z: 6 7.003 1.708 0.387 0.462 1.000 0.400 CB 1.374 Z: 8 8.930 1.628 0.755 0.541 0.857 0.571 CB 1.324 12 residues pruned to eliminate duplicates Z: 6 3.532 1.552 1.186 0.204 0.600 0.400 CB 1.103 Z: 6 4.805 1.543 0.876 0.301 0.800 0.200 N 1.159 Z: 11 12.284 1.701 0.902 0.775 0.800 0.500 CB 1.177 10 residues pruned to eliminate duplicates Z: 9 5.182 1.471 0.732 0.347 0.750 0.625 CB 1.132 Z: 8 4.456 1.707 -0.012 0.470 0.857 0.429 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 6.716 1.781 0.379 0.606 0.714 0.714 CB 1.308 8 residues pruned to eliminate duplicates Z: 15 10.499 1.715 0.563 0.407 0.857 0.429 CB 1.346 Z: 6 4.260 1.395 0.737 0.324 1.000 0.800 O 0.953 Z: 19 10.654 1.666 0.485 0.389 0.889 0.444 CB 1.284 22 residues pruned to eliminate duplicates Z: 8 5.207 1.471 0.786 0.483 0.857 0.429 CB 0.890 Z: 7 2.011 1.460 0.280 0.372 0.833 0.500 CB 0.605 7 residues pruned to eliminate duplicates Z: 6 3.162 1.500 0.198 0.767 0.800 0.800 CB 0.777 Z: 10 4.648 1.639 0.309 0.199 0.778 0.333 CB 1.328 Z: 18 4.098 1.578 0.272 0.200 0.706 0.353 CB 1.002 Z: 6 2.620 1.241 0.552 0.503 0.800 0.400 CA 0.758 Z: 6 3.765 1.541 0.529 0.334 0.800 0.600 CB 1.071 Z: 10 12.819 1.907 0.811 0.474 0.889 0.667 CB 1.429 15 residues pruned to eliminate duplicates Z: 7 5.420 1.390 0.440 0.878 1.000 0.833 CB 0.802 7 residues pruned to eliminate duplicates Z: 9 8.988 1.626 0.789 0.678 0.875 0.750 CB 1.059 Z: 7 4.196 1.181 0.467 0.782 0.833 0.500 CB 0.926 Z: 7 7.377 1.737 0.182 0.765 1.000 0.833 CB 1.160 6 residues pruned to eliminate duplicates Z: 6 7.274 1.520 0.500 0.740 1.000 0.800 CB 1.150 Z: 8 4.510 1.563 1.340 0.241 0.571 0.286 O 1.100 Z: 13 8.626 1.428 0.520 0.628 0.917 0.750 CB 1.108 6 residues pruned to eliminate duplicates Z: 9 5.012 1.676 0.282 0.850 1.000 0.875 CB 0.611 9 residues pruned to eliminate duplicates Z: 14 5.806 1.600 0.505 0.382 0.692 0.462 CB 1.095 Z: 12 6.465 1.622 0.232 0.451 0.909 0.455 CB 1.129 11 residues pruned to eliminate duplicates Z: 6 5.981 1.552 0.561 0.623 0.800 0.400 CB 1.229 Z: 7 7.822 1.651 0.504 0.860 1.000 1.000 CB 0.946 6 residues pruned to eliminate duplicates Z: 6 4.380 1.729 0.225 0.574 0.800 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 12 6.810 1.407 0.588 0.913 1.000 0.818 CB 0.650 12 residues pruned to eliminate duplicates Z: 6 2.657 1.411 0.601 0.368 0.800 0.400 CB 0.757 Z: 7 3.918 1.668 0.341 0.158 1.000 0.667 N 1.087 Z: 8 2.678 1.454 0.786 0.526 0.714 0.571 CB 0.532 8 residues pruned to eliminate duplicates 7 1.840 1.187 0.701 0.328 0.667 0.500 CB 0.674 ? Z: 7 2.549 1.516 0.608 0.325 0.667 0.167 CB 0.776 Z: 7 2.557 1.387 0.670 0.220 0.667 0.500 N 0.939 Z: 8 6.910 1.498 0.937 0.869 0.857 0.857 CB 0.767 6 residues pruned to eliminate duplicates Z: 6 3.893 1.636 0.292 0.329 0.800 0.400 CB 1.241 5 residues pruned to eliminate duplicates Z: 10 6.237 1.621 0.343 0.482 0.889 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 11 11.185 1.768 0.837 0.612 0.800 0.700 CB 1.224 12 residues pruned to eliminate duplicates Z: 6 3.538 1.565 -0.170 0.412 1.000 0.600 O 1.337 5 residues pruned to eliminate duplicates Z: 8 3.079 1.767 -0.094 0.557 1.000 0.571 CB 0.687 Z: 15 9.697 1.785 0.520 0.484 0.786 0.643 CB 1.235 11 residues pruned to eliminate duplicates Z: 10 15.130 1.764 0.562 0.740 1.000 0.667 N 1.476 10 residues pruned to eliminate duplicates Z: 6 2.870 1.480 0.282 0.618 0.600 0.200 O 1.008 Z: 19 6.479 1.587 0.403 0.593 0.889 0.611 CB 0.706 7 residues pruned to eliminate duplicates Z: 11 8.697 1.423 0.583 0.895 1.000 1.000 CB 0.875 12 residues pruned to eliminate duplicates Z: 6 11.903 1.967 0.664 0.651 1.000 1.000 CB 1.413 6 residues pruned to eliminate duplicates Z: 6 2.666 1.468 0.116 0.346 0.800 0.600 CB 1.075 Z: 15 6.783 1.704 0.365 0.487 0.786 0.643 CB 1.005 16 residues pruned to eliminate duplicates Z: 11 3.659 1.531 0.306 0.429 0.700 0.500 CB 0.890 9 residues pruned to eliminate duplicates Z: 7 2.908 1.355 0.381 0.301 0.833 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 2.024 1.553 0.418 0.814 0.800 0.400 CB 0.391 Z: 9 5.769 1.517 0.214 0.636 0.875 0.750 CB 1.114 10 residues pruned to eliminate duplicates 6 0.204 1.309 0.059 0.398 0.600 0.600 CB 0.122 ? Z: 6 3.470 1.114 0.826 0.367 1.000 0.800 C 0.880 Z: 18 7.861 1.663 0.178 0.404 0.941 0.647 CB 1.144 18 residues pruned to eliminate duplicates Z: 6 3.742 1.630 0.221 0.342 0.800 0.400 N 1.248 Z: 8 8.534 1.405 0.815 0.865 1.000 0.714 CB 0.927 Z: 7 2.253 1.267 0.660 0.197 0.667 0.500 CB 0.942 Z: 8 3.210 1.443 0.442 0.362 0.571 0.429 O 1.185 Z: 15 8.896 1.497 0.668 0.482 0.857 0.429 CB 1.131 13 residues pruned to eliminate duplicates Z: 8 2.725 1.438 0.690 0.465 0.857 0.429 CB 0.512 8 residues pruned to eliminate duplicates Z: 6 3.495 1.387 0.586 0.407 0.800 0.400 N 0.979 Z: 18 8.604 1.649 0.324 0.436 0.765 0.471 CB 1.335 17 residues pruned to eliminate duplicates Z: 6 4.597 1.279 0.807 0.757 1.000 0.800 CA 0.708 Z: 17 4.634 1.492 0.389 0.227 0.812 0.312 CB 0.947 12 residues pruned to eliminate duplicates Z: 6 4.044 1.274 0.417 0.843 1.000 0.800 CB 0.745 5 residues pruned to eliminate duplicates Z: 13 10.107 1.755 0.515 0.438 0.917 0.750 CB 1.277 13 residues pruned to eliminate duplicates Z: 6 2.449 1.446 0.500 0.299 0.600 0.400 CB 1.054 Z: 13 7.177 1.474 0.599 0.650 0.833 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 9 8.272 1.658 0.661 0.726 0.875 0.875 CB 0.990 9 residues pruned to eliminate duplicates Z: 10 7.099 1.435 0.421 0.536 0.889 0.778 N 1.261 10 residues pruned to eliminate duplicates 6 1.572 1.221 0.420 0.267 0.600 0.200 N 0.881 ? Z: 11 3.140 1.466 0.164 0.362 0.700 0.400 N 0.965 Using tripeptides from previous cycle as seeds Z: 6 6.336 1.349 1.167 0.482 1.000 0.600 N 0.987 6 residues pruned to eliminate duplicates Z: 14 16.657 1.769 0.998 0.563 0.923 0.769 CB 1.332 29 residues pruned to eliminate duplicates 6 1.522 1.276 0.380 0.150 0.600 0.400 N 0.991 ? Z: 6 3.338 1.421 0.779 0.347 0.600 0.200 CB 1.161 Z: 6 3.007 1.267 0.236 0.481 0.800 0.800 O 1.094 6 residues pruned to eliminate duplicates Z: 9 8.789 1.833 0.368 0.682 0.875 0.625 CB 1.198 7 residues pruned to eliminate duplicates Z: 8 2.906 1.138 0.487 0.512 0.857 0.571 CB 0.748 Z: 6 3.633 1.590 0.200 0.350 0.800 0.000 N 1.253 Z: 7 3.493 1.421 0.126 0.408 1.000 0.500 CB 0.982 Z: 18 6.556 1.543 0.350 0.369 0.706 0.412 CB 1.245 31 residues pruned to eliminate duplicates 7 1.651 1.643 0.196 0.229 0.500 0.333 N 0.941 ? Z: 10 6.311 1.696 0.328 0.355 0.889 0.444 N 1.229 Z: 6 4.625 1.525 0.649 0.297 0.800 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 15 21.381 1.989 0.644 0.705 0.929 0.714 CB 1.562 15 residues pruned to eliminate duplicates Z: 6 4.918 1.367 0.436 0.489 1.000 0.800 C 1.133 6 residues pruned to eliminate duplicates Z: 20 16.843 1.856 0.626 0.508 0.895 0.632 CB 1.420 30 residues pruned to eliminate duplicates Z: 8 6.152 1.618 0.395 0.565 0.857 0.571 CB 1.128 8 residues pruned to eliminate duplicates Z: 16 19.885 1.889 0.589 0.627 1.000 0.800 CB 1.518 16 residues pruned to eliminate duplicates Z: 15 18.336 1.942 0.691 0.595 0.929 0.714 CB 1.468 15 residues pruned to eliminate duplicates Z: 7 3.100 1.721 -0.050 0.407 0.833 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 7 4.652 1.817 0.388 0.401 0.833 0.667 CB 1.003 5 residues pruned to eliminate duplicates Z: 7 6.288 1.737 0.161 0.883 1.000 0.833 CB 0.920 7 residues pruned to eliminate duplicates Z: 12 7.690 1.660 0.521 0.575 0.818 0.818 CB 1.044 13 residues pruned to eliminate duplicates Z: 10 11.336 1.814 0.535 0.850 1.000 0.889 CB 1.006 9 residues pruned to eliminate duplicates Z: 10 12.499 1.776 0.607 0.822 1.000 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 14 10.498 1.641 0.641 0.663 0.923 0.692 CB 1.007 13 residues pruned to eliminate duplicates Z: 11 13.879 1.760 0.456 0.836 1.000 0.700 CB 1.282 12 residues pruned to eliminate duplicates Z: 6 4.074 1.546 0.183 0.585 0.800 0.400 CB 1.147 6 residues pruned to eliminate duplicates Z: 9 5.212 1.474 0.221 0.564 0.875 0.625 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 5.527 1.633 0.625 0.443 0.800 0.600 CB 1.235 Z: 10 9.595 1.871 0.748 0.584 0.778 0.556 CB 1.160 15 residues pruned to eliminate duplicates Z: 7 7.119 1.749 0.758 0.806 0.833 0.667 CB 0.869 7 residues pruned to eliminate duplicates Z: 10 5.772 1.893 0.371 0.443 0.778 0.667 CB 1.011 10 residues pruned to eliminate duplicates Z: 18 7.497 1.708 0.555 0.465 0.824 0.529 CB 0.862 27 residues pruned to eliminate duplicates Z: 10 4.682 1.846 0.182 0.382 0.778 0.333 CB 1.043 10 residues pruned to eliminate duplicates Z: 26 10.974 1.711 0.447 0.448 0.920 0.480 CB 1.016 26 residues pruned to eliminate duplicates Z: 24 7.291 1.792 0.242 0.335 0.826 0.435 CB 0.990 24 residues pruned to eliminate duplicates Z: 26 8.748 1.750 0.282 0.374 0.800 0.480 CB 1.115 29 residues pruned to eliminate duplicates 6 1.208 1.025 0.563 0.462 1.000 0.000 N 0.350 ? Z: 6 5.420 1.693 0.386 0.364 1.000 0.400 N 1.196 6 residues pruned to eliminate duplicates Z: 16 13.431 1.790 0.593 0.489 1.000 0.667 CB 1.230 14 residues pruned to eliminate duplicates Z: 6 6.195 1.575 0.505 0.389 1.000 0.200 CA 1.315 6 residues pruned to eliminate duplicates Z: 12 8.037 1.707 0.713 0.323 0.818 0.273 N 1.231 12 residues pruned to eliminate duplicates Z: 15 10.523 1.841 0.598 0.449 0.857 0.643 CB 1.174 15 residues pruned to eliminate duplicates Z: 12 12.584 1.854 0.561 0.566 0.909 0.818 CB 1.352 12 residues pruned to eliminate duplicates Z: 14 12.321 1.847 0.580 0.540 0.846 0.692 CB 1.331 17 residues pruned to eliminate duplicates Z: 7 4.925 1.453 0.882 0.300 0.833 0.500 CB 1.103 Z: 16 11.128 1.678 0.696 0.750 0.933 0.533 CB 0.865 14 residues pruned to eliminate duplicates Z: 14 11.259 1.698 0.528 0.823 1.000 0.615 CB 0.910 14 residues pruned to eliminate duplicates Z: 11 6.324 1.717 0.510 0.657 0.700 0.300 CB 0.952 11 residues pruned to eliminate duplicates Z: 14 7.524 1.559 0.751 0.487 0.769 0.308 CB 1.006 14 residues pruned to eliminate duplicates Z: 11 5.268 1.720 0.686 0.779 0.600 0.300 CB 0.748 11 residues pruned to eliminate duplicates Z: 9 5.457 1.621 0.860 0.407 0.625 0.250 CB 1.129 9 residues pruned to eliminate duplicates Z: 13 12.914 1.554 0.861 0.704 0.917 0.583 CB 1.168 15 residues pruned to eliminate duplicates Z: 16 13.668 1.669 0.650 0.801 1.000 0.600 CB 0.985 14 residues pruned to eliminate duplicates Z: 15 15.944 1.671 0.881 0.872 0.929 0.643 CB 1.064 15 residues pruned to eliminate duplicates Z: 7 5.269 1.497 0.697 0.589 0.667 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 11 6.447 1.601 0.741 0.661 0.800 0.600 CB 0.788 11 residues pruned to eliminate duplicates Z: 9 4.767 1.514 0.368 0.554 0.750 0.625 CB 1.030 9 residues pruned to eliminate duplicates Z: 35 17.634 1.726 0.495 0.681 0.882 0.618 CB 1.125 33 residues pruned to eliminate duplicates Z: 18 13.283 1.584 0.753 0.816 0.882 0.529 CB 0.999 18 residues pruned to eliminate duplicates Z: 12 13.305 1.654 0.529 0.800 0.909 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 10 12.279 1.665 0.568 0.726 1.000 0.444 CB 1.279 10 residues pruned to eliminate duplicates Z: 10 9.575 1.691 0.606 0.636 0.889 0.444 CB 1.164 10 residues pruned to eliminate duplicates Z: 11 12.459 1.665 0.636 0.756 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 10 10.509 1.723 0.627 0.725 0.778 0.667 CB 1.312 10 residues pruned to eliminate duplicates Z: 11 5.208 1.685 0.263 0.256 0.800 0.300 N 1.279 11 residues pruned to eliminate duplicates Z: 9 4.794 1.781 0.243 0.265 0.750 0.500 N 1.334 9 residues pruned to eliminate duplicates Z: 11 4.760 1.626 0.279 0.434 0.800 0.700 CB 0.968 11 residues pruned to eliminate duplicates Z: 9 6.637 1.692 0.192 0.665 0.875 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 12 8.310 1.532 0.499 0.595 0.818 0.455 CB 1.218 12 residues pruned to eliminate duplicates Z: 10 10.456 1.692 0.341 0.761 1.000 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 10 8.421 1.725 0.506 0.728 0.889 0.333 CB 0.990 10 residues pruned to eliminate duplicates Z: 11 4.811 1.532 0.253 0.706 0.800 0.600 CB 0.821 11 residues pruned to eliminate duplicates Z: 8 2.880 1.418 0.544 0.364 0.714 0.000 CB 0.805 8 residues pruned to eliminate duplicates Z: 14 7.787 1.749 0.450 0.514 0.769 0.615 CB 1.092 14 residues pruned to eliminate duplicates 7 1.997 1.619 -0.067 0.449 0.500 0.333 CB 1.138 ? Z: 11 5.343 1.522 0.433 0.532 0.800 0.400 CB 0.939 11 residues pruned to eliminate duplicates Z: 7 5.606 1.648 0.537 0.501 0.667 0.333 O 1.354 8 residues pruned to eliminate duplicates Z: 13 6.506 1.491 0.472 0.480 0.917 0.333 CB 0.952 10 residues pruned to eliminate duplicates Z: 11 10.338 1.678 0.573 0.610 0.900 0.600 N 1.239 11 residues pruned to eliminate duplicates Z: 13 18.445 1.668 0.803 0.909 1.000 0.750 CB 1.256 13 residues pruned to eliminate duplicates Z: 14 7.232 1.547 0.803 0.849 0.846 0.385 CB 0.630 14 residues pruned to eliminate duplicates Z: 8 5.317 1.618 0.956 0.754 0.857 0.571 CB 0.591 8 residues pruned to eliminate duplicates Z: 8 4.533 1.655 0.706 0.593 0.571 0.286 CB 0.971 8 residues pruned to eliminate duplicates Z: 15 13.624 1.665 0.658 0.880 1.000 0.786 CB 0.956 15 residues pruned to eliminate duplicates Z: 12 8.979 1.640 0.378 0.776 0.818 0.636 CB 1.147 12 residues pruned to eliminate duplicates Z: 10 8.453 1.519 0.279 0.800 1.000 0.778 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 10.096 1.532 0.468 0.871 1.000 0.875 CB 1.158 9 residues pruned to eliminate duplicates Z: 10 10.140 1.601 0.812 0.585 0.889 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 6 8.830 1.685 0.331 0.820 1.000 1.000 CB 1.333 6 residues pruned to eliminate duplicates Z: 12 7.405 1.601 0.270 0.606 0.818 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 13 9.966 1.598 0.647 0.795 0.917 0.583 CB 0.921 13 residues pruned to eliminate duplicates Z: 16 6.178 1.821 0.206 0.340 0.800 0.533 CB 1.081 15 residues pruned to eliminate duplicates Z: 7 4.384 1.475 0.645 0.305 0.833 0.167 O 1.100 Z: 6 5.214 1.443 1.209 0.292 0.800 0.200 O 1.154 6 residues pruned to eliminate duplicates Z: 16 7.066 1.719 0.373 0.390 0.733 0.333 CB 1.185 23 residues pruned to eliminate duplicates Z: 7 3.128 1.589 0.741 0.223 0.667 0.333 N 0.958 7 residues pruned to eliminate duplicates Z: 10 5.564 1.629 0.623 0.271 0.778 0.333 N 1.171 7 residues pruned to eliminate duplicates Z: 7 4.201 1.307 1.042 0.303 0.833 0.333 CA 0.960 Z: 8 4.995 1.501 0.588 0.458 0.857 0.429 N 0.965 6 residues pruned to eliminate duplicates Z: 6 6.022 1.772 0.875 0.301 0.800 0.600 CA 1.264 6 residues pruned to eliminate duplicates 6 1.653 1.195 0.511 0.487 1.000 1.000 N 0.415 ? Z: 9 2.641 1.364 0.134 0.399 0.875 0.250 CB 0.767 9 residues pruned to eliminate duplicates Z: 21 10.725 1.655 0.537 0.397 0.850 0.650 CB 1.237 46 residues pruned to eliminate duplicates Z: 6 2.620 1.580 0.170 0.412 0.600 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 19 9.761 1.778 0.485 0.394 0.722 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 15 12.396 1.874 0.396 0.436 0.857 0.714 CB 1.579 15 residues pruned to eliminate duplicates Z: 16 11.711 1.807 0.453 0.500 0.800 0.467 CB 1.439 16 residues pruned to eliminate duplicates Z: 19 4.801 1.614 0.147 0.353 0.722 0.444 CB 0.993 11 residues pruned to eliminate duplicates Z: 6 3.525 1.513 0.662 0.355 1.000 0.600 CB 0.733 6 residues pruned to eliminate duplicates Z: 13 10.396 1.729 0.606 0.652 0.917 0.833 CB 1.024 13 residues pruned to eliminate duplicates Z: 12 12.255 1.767 0.697 0.629 0.909 0.818 CB 1.200 12 residues pruned to eliminate duplicates Z: 6 3.340 1.288 0.672 0.426 0.800 0.400 N 0.936 6 residues pruned to eliminate duplicates Z: 7 6.172 1.877 0.451 0.426 1.000 0.667 CB 0.999 7 residues pruned to eliminate duplicates Z: 11 7.997 1.816 0.705 0.415 0.800 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 11 15.540 1.780 0.478 0.752 1.000 0.800 CB 1.492 11 residues pruned to eliminate duplicates Z: 11 13.705 1.728 0.783 0.816 0.900 0.800 N 1.188 11 residues pruned to eliminate duplicates Z: 13 14.479 1.681 0.401 0.852 1.000 0.833 CB 1.313 13 residues pruned to eliminate duplicates Z: 13 17.139 1.720 0.672 0.865 1.000 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 15 14.750 1.530 0.620 0.834 1.000 0.714 N 1.193 15 residues pruned to eliminate duplicates Z: 32 14.264 1.770 0.347 0.539 0.871 0.548 CB 1.187 24 residues pruned to eliminate duplicates Z: 12 11.511 1.639 0.615 0.760 0.818 0.545 N 1.272 12 residues pruned to eliminate duplicates Z: 14 11.576 1.676 0.582 0.667 0.846 0.769 N 1.227 12 residues pruned to eliminate duplicates Z: 11 16.798 1.779 0.575 0.853 1.000 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 14 6.477 1.554 0.378 0.513 0.769 0.538 CB 1.077 14 residues pruned to eliminate duplicates Z: 12 4.248 1.359 0.450 0.301 0.909 0.273 N 0.892 12 residues pruned to eliminate duplicates Z: 16 7.109 1.631 0.173 0.566 0.933 0.533 CB 0.965 16 residues pruned to eliminate duplicates Z: 15 9.652 1.650 0.462 0.626 0.929 0.786 CB 1.023 24 residues pruned to eliminate duplicates Z: 9 7.540 1.613 0.416 0.913 1.000 0.750 CB 0.826 9 residues pruned to eliminate duplicates Z: 25 16.368 1.698 0.481 0.735 0.958 0.708 CB 1.122 25 residues pruned to eliminate duplicates Z: 12 8.863 1.645 0.307 0.737 1.000 0.727 CB 1.004 12 residues pruned to eliminate duplicates Z: 24 15.910 1.723 0.608 0.641 0.913 0.522 CB 1.149 24 residues pruned to eliminate duplicates Z: 7 8.716 1.847 0.425 0.722 1.000 0.833 CB 1.107 7 residues pruned to eliminate duplicates Z: 9 8.260 1.779 0.226 0.714 0.875 0.500 CB 1.262 9 residues pruned to eliminate duplicates Z: 24 12.795 1.737 0.595 0.659 0.739 0.652 CB 1.124 24 residues pruned to eliminate duplicates Z: 11 7.476 1.604 0.563 0.670 0.800 0.400 CB 1.007 11 residues pruned to eliminate duplicates Z: 11 6.668 1.540 0.424 0.802 0.900 0.500 CB 0.821 11 residues pruned to eliminate duplicates Z: 9 11.549 1.676 0.826 0.880 1.000 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 8.956 1.787 0.665 0.847 0.857 0.714 CB 0.986 8 residues pruned to eliminate duplicates Z: 11 6.802 1.538 0.646 0.623 1.000 0.700 CB 0.757 11 residues pruned to eliminate duplicates Z: 9 7.052 1.631 0.775 0.741 0.875 0.500 CB 0.793 9 residues pruned to eliminate duplicates Z: 12 6.496 1.553 0.491 0.786 0.909 0.455 CB 0.723 12 residues pruned to eliminate duplicates Z: 9 7.383 1.596 0.769 0.852 1.000 0.750 CB 0.684 9 residues pruned to eliminate duplicates Z: 7 3.347 1.414 0.171 0.636 0.833 0.500 N 0.873 7 residues pruned to eliminate duplicates Z: 14 4.908 1.529 0.139 0.388 0.846 0.308 O 1.040 14 residues pruned to eliminate duplicates Z: 9 5.284 1.573 0.640 0.443 0.750 0.625 CB 1.024 Z: 7 6.391 1.682 0.833 0.627 0.667 0.167 CB 1.126 16 residues pruned to eliminate duplicates Z: 9 5.348 1.754 0.587 0.484 0.625 0.000 CB 1.104 15 residues pruned to eliminate duplicates Z: 7 4.035 1.618 0.318 0.646 0.667 0.167 CB 1.011 7 residues pruned to eliminate duplicates Z: 6 5.661 1.742 0.369 0.848 1.000 1.000 CB 0.787 6 residues pruned to eliminate duplicates Z: 24 12.043 1.658 0.595 0.490 0.826 0.478 CB 1.161 40 residues pruned to eliminate duplicates Z: 10 7.480 1.695 0.642 0.529 0.889 0.444 CB 0.979 Z: 6 4.940 1.436 0.636 0.332 1.000 0.600 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 9.556 1.565 0.772 0.832 0.875 0.625 CB 1.046 17 residues pruned to eliminate duplicates Z: 9 8.403 1.584 0.962 0.769 0.750 0.375 CB 1.004 9 residues pruned to eliminate duplicates Z: 9 7.731 1.574 0.689 0.583 0.875 0.375 CB 1.085 9 residues pruned to eliminate duplicates Z: 8 7.708 1.524 0.786 0.763 1.000 0.286 CB 0.848 17 residues pruned to eliminate duplicates Z: 7 4.789 1.452 0.935 0.666 0.833 0.500 CB 0.716 7 residues pruned to eliminate duplicates Z: 7 2.356 1.336 0.378 0.513 0.667 0.667 CB 0.774 Z: 13 5.585 1.421 0.665 0.706 0.667 0.500 CB 0.847 7 residues pruned to eliminate duplicates Z: 12 6.283 1.466 0.420 0.862 0.909 0.727 CB 0.734 38 residues pruned to eliminate duplicates Z: 21 8.940 1.487 0.309 0.817 0.850 0.550 CB 0.917 21 residues pruned to eliminate duplicates Z: 12 6.784 1.609 0.517 0.617 0.909 0.545 CB 0.825 19 residues pruned to eliminate duplicates Z: 12 7.516 1.560 0.724 0.644 0.909 0.909 CB 0.811 12 residues pruned to eliminate duplicates Z: 9 6.923 1.626 0.599 0.642 0.875 0.750 CB 0.942 9 residues pruned to eliminate duplicates Z: 7 3.460 1.573 -0.042 0.477 1.000 0.333 CB 0.959 7 residues pruned to eliminate duplicates Z: 10 7.353 1.548 0.587 0.832 1.000 0.778 CB 0.749 10 residues pruned to eliminate duplicates Z: 16 6.729 1.708 0.288 0.408 0.800 0.333 CB 1.087 16 residues pruned to eliminate duplicates Z: 21 8.264 1.662 0.550 0.294 0.750 0.350 CB 1.205 36 residues pruned to eliminate duplicates Z: 16 8.387 1.759 0.442 0.425 0.800 0.467 CB 1.153 6 1.860 1.432 0.244 0.283 0.800 0.400 CB 0.746 ? Z: 6 3.326 1.398 0.202 0.435 1.000 0.800 N 0.947 6 residues pruned to eliminate duplicates Z: 15 6.116 1.787 0.353 0.430 0.571 0.357 CB 1.272 14 residues pruned to eliminate duplicates 6 1.706 1.248 0.174 0.355 0.600 0.400 N 1.015 ? Z: 6 3.301 1.342 0.968 0.321 0.600 0.400 N 1.135 6 residues pruned to eliminate duplicates Z: 13 7.573 1.594 0.649 0.435 0.750 0.500 CB 1.185 14 residues pruned to eliminate duplicates Z: 6 5.772 1.583 0.982 0.298 0.800 0.400 O 1.290 6 residues pruned to eliminate duplicates Z: 11 9.927 1.491 1.045 0.585 0.800 0.500 CB 1.186 12 residues pruned to eliminate duplicates Z: 6 3.958 1.383 0.810 0.444 1.000 0.800 N 0.749 6 residues pruned to eliminate duplicates Z: 10 7.173 1.570 0.635 0.633 0.889 0.667 CB 0.925 10 residues pruned to eliminate duplicates Z: 22 11.251 1.624 0.738 0.414 0.905 0.476 CB 1.052 25 residues pruned to eliminate duplicates 6 1.804 1.354 0.515 0.344 0.600 0.400 CB 0.777 ? Z: 6 2.730 1.342 0.560 0.322 0.800 0.600 CA 0.887 6 residues pruned to eliminate duplicates Z: 29 8.973 1.612 0.487 0.353 0.714 0.393 CB 1.161 15 residues pruned to eliminate duplicates Z: 7 4.493 1.407 0.407 0.670 1.000 0.333 CB 0.792 7 residues pruned to eliminate duplicates Z: 16 9.023 1.709 0.454 0.449 0.867 0.600 CB 1.140 16 residues pruned to eliminate duplicates Z: 12 7.403 1.776 0.402 0.524 0.909 0.727 CB 0.963 12 residues pruned to eliminate duplicates Z: 18 7.819 1.662 0.540 0.426 0.706 0.471 CB 1.134 18 residues pruned to eliminate duplicates Z: 10 6.809 1.875 0.523 0.543 0.778 0.778 CB 0.980 10 residues pruned to eliminate duplicates Z: 12 7.558 1.859 0.362 0.548 0.818 0.727 CB 1.049 12 residues pruned to eliminate duplicates Z: 9 4.019 1.577 0.288 0.440 0.750 0.375 CB 0.992 11 residues pruned to eliminate duplicates Z: 8 3.046 1.549 0.404 0.481 0.857 0.143 CB 0.630 8 residues pruned to eliminate duplicates Z: 9 2.439 1.552 0.184 0.240 1.000 0.500 CB 0.635 9 residues pruned to eliminate duplicates Z: 14 4.081 1.729 0.173 0.311 0.692 0.385 CB 0.994 13 residues pruned to eliminate duplicates 6 1.789 1.522 0.132 0.646 0.800 0.600 CB 0.507 ? Z: 7 4.255 1.534 0.678 0.286 0.833 0.667 CA 1.030 7 residues pruned to eliminate duplicates Z: 13 10.001 1.907 0.415 0.397 0.750 0.583 N 1.591 11 residues pruned to eliminate duplicates Z: 6 3.496 1.330 0.872 0.421 0.800 0.600 N 0.852 6 residues pruned to eliminate duplicates Z: 15 12.718 1.852 0.471 0.530 0.857 0.571 CB 1.414 19 residues pruned to eliminate duplicates Z: 8 3.288 1.156 0.448 0.556 1.000 0.857 O 0.703 8 residues pruned to eliminate duplicates Z: 24 7.917 1.716 0.387 0.295 0.696 0.304 CB 1.254 31 residues pruned to eliminate duplicates Z: 7 5.032 1.579 0.206 0.527 1.000 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 10 5.064 1.749 0.248 0.350 0.778 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 12 6.462 1.788 0.209 0.355 0.727 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 6 4.355 1.689 0.378 0.415 0.800 0.400 CB 1.143 Z: 7 6.646 1.511 0.767 0.763 0.833 0.500 CB 0.966 6 residues pruned to eliminate duplicates Z: 8 6.514 1.435 0.746 0.701 1.000 0.429 CB 0.819 8 residues pruned to eliminate duplicates Z: 11 6.668 1.493 0.828 0.613 0.900 0.500 CB 0.772 9 residues pruned to eliminate duplicates Z: 6 6.428 1.382 0.708 0.744 1.000 1.000 CB 0.979 6 residues pruned to eliminate duplicates Z: 14 7.339 1.527 0.719 0.439 0.769 0.462 CB 1.073 14 residues pruned to eliminate duplicates Z: 13 8.305 1.672 0.324 0.559 1.000 0.417 CB 1.023 13 residues pruned to eliminate duplicates Z: 11 9.242 1.741 0.358 0.531 0.900 0.300 CB 1.333 11 residues pruned to eliminate duplicates Z: 6 2.173 1.340 0.421 0.316 1.000 0.800 CB 0.625 5 residues pruned to eliminate duplicates Z: 6 2.279 1.238 0.558 0.351 0.800 0.600 N 0.777 6 residues pruned to eliminate duplicates Z: 10 7.875 1.765 0.664 0.572 0.778 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 13.549 1.867 0.556 0.726 1.000 0.875 CB 1.344 13 residues pruned to eliminate duplicates Z: 6 5.201 1.600 0.302 0.774 0.800 0.800 N 1.096 6 residues pruned to eliminate duplicates Z: 8 9.826 1.559 0.410 0.841 1.000 0.857 CB 1.260 6 residues pruned to eliminate duplicates Z: 6 5.231 1.597 0.404 0.772 0.800 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 7 6.929 1.607 0.733 0.716 1.000 0.833 CB 0.835 7 residues pruned to eliminate duplicates Z: 7 6.749 1.462 0.641 0.788 0.833 0.667 CB 1.070 7 residues pruned to eliminate duplicates Z: 7 4.268 1.671 0.315 0.248 0.833 0.333 CB 1.272 Z: 6 3.298 1.403 0.560 0.462 0.600 0.600 CB 1.167 3 residues pruned to eliminate duplicates Z: 6 3.495 1.343 0.794 0.402 0.800 0.400 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 4.208 1.865 0.292 0.650 0.800 0.800 CB 0.849 6 residues pruned to eliminate duplicates Z: 6 11.065 1.929 0.494 0.773 1.000 1.000 CB 1.349 6 residues pruned to eliminate duplicates Z: 6 3.326 1.274 1.047 0.571 0.800 0.400 CB 0.666 Z: 10 8.077 1.466 0.766 0.803 0.667 0.444 CB 1.197 10 residues pruned to eliminate duplicates Z: 11 6.438 1.490 0.662 0.569 0.800 0.400 CB 0.962 11 residues pruned to eliminate duplicates Z: 8 10.566 1.557 0.789 0.852 0.857 0.571 CB 1.238 15 residues pruned to eliminate duplicates 528 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 7 D: 11 E: 6 F: 12 G: 7 H: 6 I: 6 J: 13 K: 8 L: 9 M: 11 N: 9 O: 26 P: 8 Q: 12 R: 34 S: 23 T: 33 U: 13 V: 11 W: 33 X: 10 Y: 10 Z: 17 Z: 10 Z: 19 Z: 41 Z: 41 Z: 6 Z: 11 Z: 11 Z: 9 Z: 6 Z: 11 Z: 6 CC for partial structure against native data = 24.60 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.462, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.720 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.760 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.762 for dens.mod. cycle 7 = 0.300, Contrast = 0.617, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.768 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2895 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 728 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.222 1.854 0.543 0.584 0.857 0.571 N 1.454 B: 13 12.833 1.771 0.783 0.633 0.917 0.750 CB 1.130 C: 8 15.700 2.045 0.529 0.695 1.000 0.714 CB 1.588 8 residues pruned to eliminate duplicates D: 8 2.661 1.871 0.133 0.443 0.714 0.571 CB 0.704 E: 17 11.822 1.743 0.156 0.878 1.000 0.938 CB 1.065 F: 12 12.821 1.780 0.588 0.611 0.909 0.545 CB 1.355 G: 14 12.795 1.805 0.836 0.546 0.769 0.615 CB 1.330 H: 8 19.449 2.055 0.915 0.777 0.857 0.857 CB 1.707 8 residues pruned to eliminate duplicates I: 12 8.832 1.657 0.841 0.542 0.727 0.545 CB 1.152 J: 11 8.977 1.711 0.601 0.783 1.000 0.800 CB 0.808 K: 11 16.445 1.867 0.640 0.716 1.000 0.800 CB 1.397 L: 9 9.275 1.842 0.551 0.668 0.750 0.750 CB 1.311 M: 11 16.443 1.916 0.834 0.679 0.800 0.700 N 1.569 12 residues pruned to eliminate duplicates N: 10 8.983 1.704 0.956 0.496 0.778 0.556 CB 1.160 O: 9 13.085 2.018 0.668 0.773 1.000 0.875 CB 1.080 P: 11 5.463 1.887 0.554 0.602 0.900 0.700 CB 0.594 Q: 6 3.210 1.598 0.407 0.482 0.600 0.400 N 1.083 R: 12 16.476 1.906 0.652 0.694 1.000 0.818 CB 1.322 S: 11 12.222 1.621 0.578 0.799 0.900 0.600 CB 1.292 T: 19 11.574 1.760 0.514 0.449 0.889 0.500 CB 1.214 U: 7 2.454 1.732 0.296 0.267 0.500 0.500 CB 1.164 8 residues pruned to eliminate duplicates V: 11 15.729 1.935 0.508 0.909 0.900 0.800 CB 1.344 W: 8 12.934 1.835 0.541 0.766 1.000 0.857 CB 1.365 X: 9 17.259 1.965 0.740 0.674 1.000 0.750 N 1.519 10 residues pruned to eliminate duplicates Y: 18 7.812 1.724 0.612 0.368 0.765 0.471 CB 1.028 10 residues pruned to eliminate duplicates Z: 12 10.794 1.622 0.743 0.833 0.727 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 12 7.734 1.720 0.343 0.483 0.727 0.273 CB 1.412 Z: 8 7.541 1.804 0.285 0.764 1.000 0.714 CB 0.973 Z: 9 11.582 1.741 0.638 0.808 0.875 0.750 CB 1.255 9 residues pruned to eliminate duplicates Z: 23 10.224 1.754 0.324 0.412 0.818 0.591 CB 1.258 Z: 6 4.321 1.827 0.158 0.870 1.000 1.000 CB 0.667 Z: 13 12.861 1.836 0.449 0.619 1.000 0.750 CB 1.247 13 residues pruned to eliminate duplicates Z: 11 10.992 1.664 0.636 0.729 0.800 0.700 CB 1.299 11 residues pruned to eliminate duplicates Z: 10 17.976 1.996 0.664 0.699 1.000 0.667 N 1.505 Z: 10 11.137 1.864 0.385 0.651 1.000 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 24 15.088 1.861 0.428 0.586 0.913 0.783 CB 1.193 12 residues pruned to eliminate duplicates Z: 14 6.661 1.849 0.280 0.434 0.769 0.462 CB 1.087 Z: 16 15.892 2.012 0.537 0.680 0.867 0.600 CB 1.298 14 residues pruned to eliminate duplicates Z: 6 9.386 1.969 0.417 0.491 1.000 0.600 CB 1.518 6 residues pruned to eliminate duplicates Z: 11 15.175 1.883 0.662 0.693 0.900 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 8 5.210 1.841 0.165 0.467 0.714 0.571 CB 1.329 Z: 12 7.125 1.798 0.210 0.564 1.000 0.818 CB 0.928 12 residues pruned to eliminate duplicates Z: 6 3.328 1.747 0.135 0.616 0.800 0.600 CB 0.841 Z: 9 4.542 1.715 0.278 0.295 0.875 0.375 CB 1.053 6 residues pruned to eliminate duplicates Z: 10 9.646 1.517 0.624 0.669 0.889 0.444 N 1.256 Z: 12 12.268 1.797 0.429 0.599 0.909 0.727 CB 1.442 13 residues pruned to eliminate duplicates Z: 6 8.405 1.753 0.461 0.554 1.000 0.800 CB 1.393 6 residues pruned to eliminate duplicates Z: 7 8.483 1.963 0.171 0.854 1.000 0.833 CB 1.112 7 residues pruned to eliminate duplicates Z: 17 9.356 1.770 0.263 0.396 0.812 0.500 CB 1.438 17 residues pruned to eliminate duplicates Z: 13 11.953 1.611 0.479 0.836 0.917 0.833 CB 1.182 11 residues pruned to eliminate duplicates Z: 9 12.701 1.699 0.639 0.881 0.875 0.875 CB 1.334 10 residues pruned to eliminate duplicates Z: 7 7.376 1.696 0.518 0.806 0.833 0.833 CB 1.074 Z: 9 7.189 1.726 0.631 0.454 0.875 0.625 CB 1.082 9 residues pruned to eliminate duplicates Z: 7 2.803 1.675 0.059 0.318 0.667 0.500 CB 1.182 7 residues pruned to eliminate duplicates Z: 8 11.694 2.015 0.298 0.562 1.000 0.571 CB 1.592 8 residues pruned to eliminate duplicates Z: 6 10.396 1.703 0.880 0.700 1.000 0.800 CB 1.211 Z: 12 7.804 1.491 0.707 0.574 0.727 0.636 N 1.184 Z: 7 3.917 1.442 0.361 0.653 0.667 0.667 CB 1.060 6 residues pruned to eliminate duplicates Z: 13 7.853 1.652 0.683 0.604 0.833 0.667 CB 0.886 Z: 11 9.303 1.632 0.907 0.738 0.900 0.500 CB 0.849 7 residues pruned to eliminate duplicates Z: 9 7.088 1.739 0.389 0.758 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 15 7.872 1.912 0.398 0.374 0.929 0.500 CB 0.970 15 residues pruned to eliminate duplicates Z: 11 7.964 1.699 0.332 0.754 0.900 0.900 CB 0.986 12 residues pruned to eliminate duplicates Z: 6 5.946 1.734 0.659 0.817 0.800 0.600 CB 0.878 Z: 9 7.288 1.800 0.327 0.604 1.000 0.750 CB 0.977 8 residues pruned to eliminate duplicates 6 1.903 1.454 0.719 0.291 0.800 0.400 CB 0.538 ? Z: 7 3.854 1.605 0.107 0.397 0.833 0.667 CB 1.185 7 residues pruned to eliminate duplicates Z: 25 13.200 1.713 0.494 0.474 0.792 0.583 CB 1.366 25 residues pruned to eliminate duplicates Z: 15 11.568 1.600 0.601 0.500 0.929 0.571 CB 1.299 Z: 7 2.441 1.869 -0.041 0.459 0.833 0.500 CB 0.695 7 residues pruned to eliminate duplicates Z: 16 7.222 1.795 0.185 0.306 0.933 0.333 CB 1.166 14 residues pruned to eliminate duplicates Z: 10 5.583 1.720 0.223 0.494 0.667 0.333 CB 1.335 Z: 13 16.232 1.815 0.590 0.854 1.000 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 14 10.475 1.783 0.603 0.536 0.846 0.692 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 2.575 1.776 -0.266 0.649 0.857 0.571 CB 0.759 Z: 9 19.966 2.071 0.739 0.765 1.000 0.875 CB 1.549 10 residues pruned to eliminate duplicates Z: 13 12.254 1.617 0.430 0.818 0.917 0.833 CB 1.266 12 residues pruned to eliminate duplicates Z: 8 3.711 1.586 0.346 0.443 0.714 0.429 CB 0.976 Z: 17 7.682 1.663 0.750 0.369 0.750 0.562 CB 1.013 17 residues pruned to eliminate duplicates Z: 6 3.164 1.508 0.324 0.484 0.600 0.600 CB 1.200 Z: 10 2.078 1.223 0.425 0.362 0.667 0.333 CB 0.692 Z: 12 13.319 1.872 0.622 0.535 1.000 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 7 4.339 1.660 0.448 0.813 0.833 0.667 CB 0.673 5 residues pruned to eliminate duplicates Z: 11 11.379 1.998 0.424 0.589 0.800 0.500 CB 1.452 11 residues pruned to eliminate duplicates Z: 7 3.243 1.629 0.537 0.333 0.500 0.500 O 1.270 Z: 20 6.631 1.622 0.583 0.296 0.684 0.368 CB 1.087 Z: 11 11.565 1.880 0.386 0.831 0.800 0.700 CB 1.319 11 residues pruned to eliminate duplicates Z: 15 14.660 1.762 0.449 0.629 0.929 0.643 CB 1.464 10 residues pruned to eliminate duplicates Z: 11 9.627 1.710 0.704 0.706 0.900 0.900 CB 0.963 12 residues pruned to eliminate duplicates Z: 12 14.140 1.876 0.508 0.592 0.818 0.545 CA 1.686 12 residues pruned to eliminate duplicates Z: 15 7.562 1.487 0.411 0.473 0.857 0.500 N 1.155 6 residues pruned to eliminate duplicates Z: 7 7.320 1.471 0.724 0.815 0.833 0.833 CB 1.075 Z: 11 5.116 1.700 0.840 0.280 0.600 0.500 N 1.104 11 residues pruned to eliminate duplicates Z: 12 4.478 1.693 0.626 0.842 1.000 0.818 CB 0.365 12 residues pruned to eliminate duplicates Z: 14 15.540 1.860 0.546 0.534 0.923 0.615 CB 1.569 14 residues pruned to eliminate duplicates Z: 6 4.540 1.690 0.516 0.624 0.800 0.800 CB 0.881 4 residues pruned to eliminate duplicates Z: 8 11.055 1.919 0.490 0.842 1.000 1.000 CB 1.089 8 residues pruned to eliminate duplicates Z: 11 5.017 1.561 0.562 0.431 0.700 0.500 N 0.998 Z: 11 9.143 1.874 0.444 0.673 0.900 0.900 CB 1.012 11 residues pruned to eliminate duplicates Z: 10 8.172 1.873 0.746 0.590 1.000 0.556 CB 0.764 Z: 7 10.643 1.914 0.706 0.450 1.000 0.500 CA 1.401 7 residues pruned to eliminate duplicates Z: 9 10.209 1.946 0.605 0.749 1.000 0.875 CB 0.925 9 residues pruned to eliminate duplicates Z: 17 10.901 1.861 0.476 0.429 0.875 0.625 CB 1.220 31 residues pruned to eliminate duplicates Z: 16 11.201 1.793 0.485 0.461 0.933 0.533 CB 1.212 21 residues pruned to eliminate duplicates Z: 8 13.439 1.824 0.581 0.891 1.000 1.000 CB 1.267 8 residues pruned to eliminate duplicates 6 1.616 1.611 0.315 0.291 0.400 0.400 CB 1.078 ? Z: 8 12.943 2.021 0.434 0.823 1.000 1.000 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 9.968 1.860 0.448 0.581 0.778 0.778 CB 1.468 9 residues pruned to eliminate duplicates Z: 6 7.007 1.645 0.540 0.825 1.000 0.800 CB 0.934 6 residues pruned to eliminate duplicates Z: 12 11.505 1.796 0.472 0.583 1.000 0.636 CB 1.212 12 residues pruned to eliminate duplicates Z: 10 4.179 1.728 0.660 0.641 0.889 0.778 CB 0.479 10 residues pruned to eliminate duplicates Z: 6 4.604 1.628 1.226 0.556 0.800 0.400 CB 0.673 Z: 8 2.726 1.389 0.378 0.356 0.714 0.429 CB 0.881 Z: 6 2.973 1.588 0.381 0.555 0.800 0.400 CB 0.718 6 1.430 1.255 0.884 0.363 0.600 0.600 N 0.522 ? Z: 22 7.135 1.681 0.525 0.289 0.667 0.429 CB 1.155 12 residues pruned to eliminate duplicates Z: 11 16.969 1.744 0.507 0.903 1.000 0.800 CB 1.456 13 residues pruned to eliminate duplicates Z: 12 7.561 1.735 0.275 0.513 0.909 0.545 CB 1.119 13 residues pruned to eliminate duplicates Z: 8 5.038 1.872 0.209 0.355 0.714 0.286 O 1.378 Z: 12 14.110 1.855 0.428 0.677 1.000 0.909 CB 1.365 12 residues pruned to eliminate duplicates Z: 6 4.079 1.548 0.555 0.287 0.800 0.600 N 1.204 Z: 7 3.168 1.456 0.452 0.847 1.000 0.333 CB 0.454 Z: 18 11.432 1.551 0.503 0.903 0.941 0.765 CB 0.901 Z: 8 8.355 1.865 0.962 0.571 0.714 0.571 CB 1.128 8 residues pruned to eliminate duplicates Z: 7 4.378 1.525 0.011 0.615 0.833 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 11 15.186 1.926 0.580 0.904 1.000 0.800 CB 1.124 11 residues pruned to eliminate duplicates Z: 7 4.272 1.554 0.238 0.407 1.000 0.333 N 1.000 Z: 19 14.564 1.726 0.455 0.836 0.889 0.722 CB 1.151 Z: 11 6.461 1.804 0.262 0.314 0.900 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 13 14.063 1.833 0.565 0.617 1.000 0.667 N 1.267 13 residues pruned to eliminate duplicates Z: 7 3.669 1.484 0.761 0.690 0.667 0.667 CB 0.723 Z: 8 2.606 1.505 0.038 0.375 0.857 0.714 N 0.841 Z: 15 4.955 1.383 0.609 0.267 0.714 0.286 N 1.086 Z: 6 4.165 1.497 0.120 0.597 1.000 0.400 CB 1.013 Z: 13 6.315 1.648 0.225 0.348 0.833 0.583 CB 1.278 Z: 13 5.889 1.572 0.326 0.374 0.750 0.417 CB 1.244 11 residues pruned to eliminate duplicates Z: 12 4.527 1.794 0.212 0.266 0.818 0.636 CB 1.002 Z: 12 6.299 1.647 0.474 0.466 0.818 0.636 CB 0.989 Z: 7 4.009 1.492 0.202 0.347 0.833 0.500 C 1.294 Z: 6 3.789 1.682 0.456 0.300 0.600 0.400 N 1.442 Z: 7 5.476 1.719 0.454 0.576 0.833 0.500 CB 0.997 Z: 12 4.701 1.204 0.289 0.809 0.818 0.636 N 0.852 8 residues pruned to eliminate duplicates Z: 9 8.701 1.852 0.292 0.646 0.875 0.875 CB 1.282 Z: 11 7.112 1.579 0.273 0.897 1.000 0.800 CB 0.801 Z: 9 4.413 1.467 0.464 0.679 0.875 0.500 N 0.704 9 residues pruned to eliminate duplicates Z: 11 8.566 1.724 0.072 0.662 0.900 0.600 CB 1.401 11 residues pruned to eliminate duplicates Z: 7 5.819 1.940 0.081 0.693 0.833 0.667 CB 1.139 Z: 9 4.393 1.465 0.631 0.439 0.750 0.500 N 0.923 Z: 6 8.412 1.636 0.711 0.751 0.800 0.800 CB 1.343 Z: 13 9.512 1.548 0.696 0.681 0.833 0.417 CB 1.062 33 residues pruned to eliminate duplicates Z: 10 7.257 1.483 0.329 0.803 0.889 0.778 O 1.059 10 residues pruned to eliminate duplicates Z: 8 11.891 1.914 0.628 0.737 1.000 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 12 12.602 1.787 0.211 0.777 1.000 0.909 CB 1.374 12 residues pruned to eliminate duplicates Z: 10 3.520 1.617 0.552 0.604 0.667 0.333 CB 0.635 10 residues pruned to eliminate duplicates Z: 15 14.170 1.654 0.557 0.852 1.000 0.714 CB 1.088 15 residues pruned to eliminate duplicates Z: 18 11.091 1.728 0.509 0.354 0.882 0.471 N 1.368 17 residues pruned to eliminate duplicates Z: 11 10.023 1.632 0.413 0.877 0.900 0.600 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 4.958 1.384 0.006 0.842 1.000 0.600 O 1.187 5 residues pruned to eliminate duplicates Z: 9 10.200 1.988 0.516 0.691 0.875 0.750 CB 1.148 8 residues pruned to eliminate duplicates 9 1.569 1.528 0.629 0.224 0.375 0.250 CB 0.820 ? Z: 13 9.468 1.517 0.246 0.911 1.000 0.917 CB 1.025 12 residues pruned to eliminate duplicates Z: 14 11.017 1.621 0.448 0.837 0.923 0.846 CB 1.055 14 residues pruned to eliminate duplicates Z: 10 8.389 1.815 0.278 0.599 1.000 0.667 CB 1.097 10 residues pruned to eliminate duplicates Z: 6 4.193 1.874 0.095 0.472 0.800 0.600 CB 1.174 Z: 6 5.204 1.743 0.266 0.792 0.800 0.600 CB 1.020 5 residues pruned to eliminate duplicates Z: 6 2.634 1.684 0.272 0.286 0.600 0.400 N 1.165 Z: 6 2.639 1.391 0.424 0.770 0.800 0.800 CB 0.586 6 1.425 1.349 0.115 0.307 0.800 0.400 CB 0.656 ? 6 1.741 1.372 0.657 0.861 0.800 0.800 CB 0.315 ? Z: 8 8.935 1.404 0.538 0.888 1.000 1.000 N 1.126 8 residues pruned to eliminate duplicates Z: 10 5.702 1.435 0.434 0.419 1.000 0.444 CB 1.005 5 residues pruned to eliminate duplicates Z: 8 2.949 1.223 0.580 0.220 0.857 0.571 CB 0.934 Z: 6 8.470 1.792 0.656 0.652 0.800 0.800 CB 1.386 Z: 11 7.208 1.485 0.621 0.451 0.900 0.500 CB 1.106 Z: 12 12.691 1.673 0.793 0.627 0.818 0.636 CB 1.383 11 residues pruned to eliminate duplicates Z: 8 3.292 1.573 0.285 0.482 0.714 0.714 CB 0.878 6 residues pruned to eliminate duplicates Z: 18 12.433 1.889 0.199 0.650 0.941 0.529 CB 1.230 18 residues pruned to eliminate duplicates Z: 6 2.754 1.316 0.362 0.758 1.000 0.800 CB 0.546 Z: 22 8.820 1.607 0.586 0.306 0.714 0.333 CB 1.311 22 residues pruned to eliminate duplicates 6 1.398 1.258 0.435 0.462 0.600 0.600 N 0.600 ? Z: 11 2.371 1.375 0.516 0.064 0.600 0.400 O 1.064 Z: 6 6.140 1.788 0.182 0.893 1.000 1.000 CB 0.933 5 residues pruned to eliminate duplicates Z: 6 2.570 1.303 0.598 0.345 0.600 0.600 CA 1.088 Z: 8 3.803 1.481 0.607 0.481 0.714 0.571 CB 0.862 8 residues pruned to eliminate duplicates Z: 7 7.868 1.789 0.296 0.717 0.833 0.667 O 1.367 7 residues pruned to eliminate duplicates Z: 11 14.149 1.818 0.412 0.869 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 6 5.738 1.441 0.638 0.779 0.800 0.600 CB 1.063 Z: 7 6.939 1.557 0.570 0.857 0.833 0.667 CB 1.024 7 residues pruned to eliminate duplicates Z: 14 9.290 1.653 0.566 0.451 0.923 0.538 CB 1.133 14 residues pruned to eliminate duplicates Z: 19 16.932 1.750 0.542 0.853 0.944 0.667 CB 1.158 20 residues pruned to eliminate duplicates Z: 10 13.710 1.717 0.859 0.654 0.889 0.667 CB 1.396 10 residues pruned to eliminate duplicates Z: 14 10.544 1.821 0.456 0.547 0.846 0.615 CB 1.245 14 residues pruned to eliminate duplicates Z: 7 2.566 1.413 0.507 0.247 0.667 0.333 N 0.987 Z: 9 10.427 1.850 0.656 0.741 0.875 0.875 CB 1.108 6 residues pruned to eliminate duplicates Z: 13 8.626 1.684 0.601 0.806 0.833 0.417 CB 0.849 13 residues pruned to eliminate duplicates Z: 6 3.347 1.464 0.415 0.297 0.800 0.400 N 1.133 6 1.231 1.333 0.146 0.317 0.600 0.200 C 0.735 ? Z: 14 12.463 1.736 0.757 0.544 0.846 0.769 CB 1.283 11 residues pruned to eliminate duplicates Z: 10 6.937 1.586 0.407 0.546 1.000 0.667 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 2.688 1.203 0.557 0.527 0.800 0.400 CB 0.781 Z: 11 11.475 1.836 0.334 0.638 0.900 0.600 O 1.447 12 residues pruned to eliminate duplicates Z: 6 3.023 1.838 0.072 0.762 1.000 0.600 CB 0.544 Z: 18 14.656 1.649 0.625 0.819 0.941 0.647 CB 1.068 18 residues pruned to eliminate duplicates Z: 6 5.291 1.689 0.244 0.764 1.000 1.000 CB 0.891 6 residues pruned to eliminate duplicates Z: 7 3.283 1.381 0.906 0.489 0.667 0.333 N 0.773 7 residues pruned to eliminate duplicates Z: 15 10.602 1.783 0.484 0.454 0.929 0.643 CB 1.208 15 residues pruned to eliminate duplicates Z: 9 9.619 1.869 0.526 0.714 0.875 0.750 CB 1.122 9 residues pruned to eliminate duplicates 9 1.947 1.537 0.085 0.328 0.750 0.250 CB 0.665 ? Z: 11 8.416 1.707 0.291 0.827 1.000 0.900 CB 0.910 11 residues pruned to eliminate duplicates Z: 6 2.509 1.228 0.545 0.474 0.800 0.600 N 0.759 6 1.425 1.323 -0.032 0.295 0.600 0.400 CB 1.044 ? Z: 18 9.989 1.775 0.476 0.387 0.882 0.529 CB 1.182 16 residues pruned to eliminate duplicates Z: 9 5.193 1.936 0.275 0.512 0.875 0.625 CB 0.840 9 residues pruned to eliminate duplicates Z: 6 2.627 1.510 0.284 0.337 0.800 0.400 CB 0.905 Z: 10 3.722 1.758 -0.073 0.511 0.778 0.444 CB 0.969 Z: 9 7.984 1.397 0.485 0.908 1.000 1.000 CB 0.967 2 residues pruned to eliminate duplicates Z: 15 15.386 1.821 0.650 0.587 0.857 0.571 CB 1.470 17 residues pruned to eliminate duplicates Z: 14 14.807 1.811 0.697 0.611 0.846 0.692 CB 1.422 14 residues pruned to eliminate duplicates Z: 7 5.604 1.643 0.324 0.514 0.833 0.667 N 1.243 Z: 15 5.332 1.681 0.261 0.354 0.714 0.357 CB 1.102 Z: 6 3.022 1.371 0.485 0.490 0.800 0.800 CB 0.838 Z: 7 4.220 1.349 0.485 0.633 0.833 0.667 CB 0.910 Z: 7 3.322 1.488 0.362 0.216 0.833 0.167 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 3.378 1.738 0.202 0.567 0.800 0.400 N 0.847 Z: 12 10.159 1.854 0.451 0.811 0.818 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 3.648 1.359 0.290 0.356 0.900 0.400 N 0.855 8 residues pruned to eliminate duplicates Z: 6 2.141 1.307 0.705 0.371 0.600 0.400 CB 0.823 Z: 27 10.213 1.713 0.399 0.381 0.846 0.385 CB 1.121 27 residues pruned to eliminate duplicates Z: 6 2.470 1.452 0.014 0.626 0.800 0.800 CB 0.833 6 residues pruned to eliminate duplicates Z: 6 5.426 1.669 0.365 0.805 1.000 0.600 CB 0.815 Z: 14 7.733 1.584 0.398 0.459 0.846 0.462 CB 1.193 14 residues pruned to eliminate duplicates Z: 16 4.288 1.369 0.419 0.362 0.667 0.200 CB 0.991 Z: 7 2.713 1.554 0.708 0.243 0.500 0.333 CB 1.123 Z: 11 8.093 1.864 0.369 0.533 1.000 0.700 CB 0.970 11 residues pruned to eliminate duplicates Z: 8 6.234 1.715 0.588 0.354 0.857 0.286 N 1.182 8 residues pruned to eliminate duplicates Z: 15 6.325 1.846 0.415 0.347 0.786 0.286 CB 0.972 15 residues pruned to eliminate duplicates Z: 9 5.695 1.653 0.574 0.254 0.750 0.625 N 1.369 9 residues pruned to eliminate duplicates Z: 13 5.839 1.644 0.190 0.388 0.833 0.500 N 1.163 Z: 11 6.312 1.540 0.554 0.411 0.800 0.500 CB 1.145 10 residues pruned to eliminate duplicates Z: 9 3.725 1.578 0.344 0.474 0.875 0.625 CB 0.728 7 1.317 1.653 0.196 0.336 0.833 0.333 CB 0.390 ? Z: 7 3.216 1.541 0.646 0.339 0.500 0.500 N 1.233 Z: 21 7.793 1.597 0.386 0.709 0.700 0.300 CB 0.930 21 residues pruned to eliminate duplicates Z: 10 7.790 1.698 0.287 0.611 0.889 0.333 CB 1.204 10 residues pruned to eliminate duplicates Z: 8 3.929 1.904 -0.010 0.665 0.857 0.571 CB 0.789 5 residues pruned to eliminate duplicates Z: 16 5.693 1.550 0.425 0.405 0.800 0.467 CB 0.920 Z: 6 4.222 1.484 0.069 0.460 1.000 0.600 N 1.240 Z: 7 2.354 1.227 0.270 0.308 0.833 0.500 O 0.916 Z: 11 5.744 1.690 0.572 0.374 0.800 0.300 N 0.978 11 residues pruned to eliminate duplicates Z: 13 9.890 1.708 0.635 0.575 0.917 0.750 CB 1.037 13 residues pruned to eliminate duplicates Z: 7 4.933 1.624 0.221 0.747 0.833 0.500 CB 0.977 Z: 10 6.172 1.579 0.488 0.789 0.889 0.889 CB 0.764 Z: 10 7.272 1.619 0.099 0.717 1.000 0.889 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 4.393 1.717 0.258 0.567 0.857 0.571 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 5.300 1.727 0.112 0.626 1.000 0.667 CB 1.000 6 residues pruned to eliminate duplicates Z: 6 2.281 1.238 0.341 0.478 1.000 0.800 CB 0.629 Z: 11 17.581 1.882 0.583 0.793 1.000 0.800 CB 1.444 11 residues pruned to eliminate duplicates Z: 6 6.763 1.543 0.420 0.592 1.000 0.600 CA 1.264 7 residues pruned to eliminate duplicates Z: 9 6.468 1.270 0.645 0.835 1.000 0.750 CB 0.820 Z: 14 10.942 1.716 0.504 0.537 0.846 0.692 CB 1.341 15 residues pruned to eliminate duplicates Z: 8 4.036 1.610 0.457 0.640 1.000 0.714 CB 0.571 5 residues pruned to eliminate duplicates Z: 8 2.488 1.353 0.310 0.357 0.714 0.286 CB 0.867 Z: 7 2.085 1.603 -0.154 0.534 1.000 0.500 CB 0.607 Z: 6 6.502 1.504 0.536 0.761 1.000 0.800 CB 0.998 Z: 20 12.344 1.694 0.527 0.438 0.842 0.579 CB 1.386 20 residues pruned to eliminate duplicates Z: 15 12.928 1.578 0.646 0.789 0.929 0.429 CB 1.111 24 residues pruned to eliminate duplicates 6 1.154 1.238 0.176 0.373 0.600 0.400 N 0.677 ? Z: 13 6.421 1.602 0.195 0.338 1.000 0.417 CB 1.155 Z: 16 4.665 1.686 0.106 0.255 0.667 0.533 CB 1.284 5 residues pruned to eliminate duplicates Z: 8 4.202 1.634 0.843 0.612 0.714 0.714 CB 0.664 Z: 24 9.771 1.588 0.294 0.577 0.913 0.609 CB 1.008 21 residues pruned to eliminate duplicates Z: 6 4.652 1.417 0.290 0.820 0.800 0.800 CB 1.078 Z: 7 4.430 1.416 0.377 0.526 1.000 0.500 CB 0.904 Z: 15 8.302 1.399 0.415 0.758 0.857 0.357 CB 1.040 10 residues pruned to eliminate duplicates Z: 7 7.021 1.771 0.477 0.423 1.000 0.500 CB 1.187 Z: 6 2.238 1.461 0.740 0.191 0.600 0.400 N 0.950 6 1.358 1.544 0.180 0.256 0.600 0.400 N 0.735 ? Z: 7 3.733 1.543 0.479 0.284 0.833 0.667 CB 1.022 Z: 11 5.959 1.732 0.625 0.343 0.600 0.600 N 1.324 11 residues pruned to eliminate duplicates 8 1.924 1.414 0.059 0.320 0.714 0.429 N 0.830 ? Z: 10 7.987 1.760 0.552 0.516 0.889 0.556 CB 1.079 16 residues pruned to eliminate duplicates Z: 12 4.175 1.395 0.691 0.446 0.636 0.364 N 0.887 Z: 10 9.383 1.610 0.403 0.546 1.000 0.778 CB 1.324 10 residues pruned to eliminate duplicates 6 1.381 1.433 0.169 0.276 0.600 0.600 CB 0.792 ? Z: 11 8.175 1.736 0.507 0.673 0.900 0.900 CB 0.937 11 residues pruned to eliminate duplicates Z: 8 4.081 1.480 0.269 0.373 0.857 0.429 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 4.851 1.520 0.458 0.583 0.800 0.600 N 1.130 6 1.291 1.533 0.290 0.100 0.600 0.600 CA 0.812 ? Z: 8 2.263 1.295 0.252 0.433 0.714 0.571 CB 0.791 Z: 8 2.168 1.532 0.295 0.358 0.714 0.429 CB 0.674 10 residues pruned to eliminate duplicates Z: 9 8.046 1.901 0.546 0.784 1.000 0.750 CB 0.754 9 residues pruned to eliminate duplicates Z: 7 4.719 1.744 -0.016 0.535 0.833 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 7 7.946 1.578 0.423 0.721 1.000 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 9 3.355 1.638 0.238 0.320 0.750 0.500 CB 0.951 Z: 6 4.505 1.440 0.741 0.468 0.600 0.600 N 1.384 Z: 9 2.830 1.725 0.385 0.280 0.625 0.250 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 5.705 1.612 0.418 0.437 0.900 0.600 CB 0.936 10 residues pruned to eliminate duplicates Z: 6 2.291 1.432 -0.013 0.434 0.600 0.400 N 1.294 Z: 8 6.514 1.686 0.046 0.845 1.000 0.714 CB 1.038 11 residues pruned to eliminate duplicates 6 1.742 1.269 0.571 0.285 0.600 0.200 CB 0.830 ? Using tripeptides from previous cycle as seeds Z: 10 3.063 1.719 0.318 0.154 0.667 0.222 CB 1.034 10 residues pruned to eliminate duplicates Z: 11 7.844 1.998 0.345 0.615 0.900 0.600 CB 0.920 12 residues pruned to eliminate duplicates 6 0.299 1.474 0.375 0.284 0.800 0.400 CB 0.105 ? Z: 6 5.183 1.645 0.763 0.339 1.000 0.800 CB 0.952 6 residues pruned to eliminate duplicates Z: 12 8.413 1.940 0.471 0.553 0.909 0.545 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 2.626 1.572 0.161 0.272 0.833 0.333 CB 0.913 Z: 6 3.692 1.685 0.891 0.367 0.400 0.200 CA 1.493 6 residues pruned to eliminate duplicates Z: 7 4.168 1.429 0.292 0.533 0.833 0.667 N 1.071 7 residues pruned to eliminate duplicates Z: 11 2.541 1.480 0.586 0.261 0.600 0.400 CB 0.749 11 residues pruned to eliminate duplicates Z: 7 6.000 1.592 0.445 0.515 1.000 0.500 CB 1.049 5 residues pruned to eliminate duplicates Z: 6 3.401 1.387 0.397 0.403 1.000 0.800 CA 0.869 6 residues pruned to eliminate duplicates Z: 29 11.630 1.651 0.544 0.357 0.821 0.393 CB 1.225 24 residues pruned to eliminate duplicates Z: 7 3.931 1.584 0.300 0.318 0.833 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 12 10.958 1.954 0.364 0.616 0.909 0.636 CB 1.222 12 residues pruned to eliminate duplicates Z: 14 12.909 1.803 0.595 0.606 0.923 0.692 CB 1.219 15 residues pruned to eliminate duplicates Z: 8 4.193 1.576 0.291 0.744 1.000 0.571 CB 0.626 8 residues pruned to eliminate duplicates Z: 8 7.855 1.582 0.505 0.769 0.857 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 10.822 1.660 0.676 0.796 1.000 0.429 CB 1.135 8 residues pruned to eliminate duplicates Z: 10 11.905 1.764 0.759 0.719 0.778 0.444 CB 1.349 11 residues pruned to eliminate duplicates Z: 8 12.309 1.808 0.412 0.865 1.000 0.714 CB 1.335 8 residues pruned to eliminate duplicates Z: 15 8.394 1.597 0.439 0.533 0.857 0.571 CB 1.102 15 residues pruned to eliminate duplicates Z: 9 9.636 1.823 0.173 0.583 1.000 0.625 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 10.403 1.807 0.286 0.611 1.000 0.625 CB 1.424 9 residues pruned to eliminate duplicates Z: 12 10.005 1.703 0.430 0.689 0.818 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 13 11.300 1.701 0.536 0.635 0.917 0.583 CB 1.200 12 residues pruned to eliminate duplicates Z: 13 14.737 1.692 0.569 0.832 0.917 0.917 CB 1.312 11 residues pruned to eliminate duplicates Z: 13 15.032 1.679 0.691 0.893 1.000 0.750 CB 1.098 12 residues pruned to eliminate duplicates Z: 7 5.491 1.419 0.491 0.656 0.833 0.500 N 1.100 7 residues pruned to eliminate duplicates Z: 24 9.298 1.573 0.429 0.325 0.870 0.391 CB 1.202 24 residues pruned to eliminate duplicates Z: 9 7.191 1.425 0.581 0.691 0.875 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 21 5.824 1.480 0.444 0.396 0.750 0.500 CB 0.906 35 residues pruned to eliminate duplicates Z: 8 6.610 1.391 0.385 0.772 1.000 0.714 CB 1.019 Z: 6 4.935 1.653 0.264 0.702 0.800 0.800 CB 1.099 6 residues pruned to eliminate duplicates Z: 6 4.020 1.526 0.404 0.619 0.800 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 14 5.250 1.655 0.229 0.469 0.769 0.462 CB 0.961 14 residues pruned to eliminate duplicates Z: 7 5.663 1.508 0.648 0.415 1.000 0.500 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 8.045 1.688 0.390 0.690 1.000 1.000 CB 1.089 8 residues pruned to eliminate duplicates Z: 15 8.165 1.588 0.390 0.553 1.000 0.857 CB 0.940 15 residues pruned to eliminate duplicates Z: 11 9.966 1.721 0.489 0.737 1.000 0.800 CB 0.994 11 residues pruned to eliminate duplicates Z: 6 8.153 1.720 0.398 0.762 1.000 1.000 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 7.282 1.676 0.667 0.461 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 9 6.035 1.531 0.446 0.408 0.875 0.625 N 1.213 9 residues pruned to eliminate duplicates Z: 14 9.418 1.642 0.425 0.564 0.923 0.615 CB 1.137 14 residues pruned to eliminate duplicates Z: 7 3.278 1.462 0.414 0.238 0.833 0.500 C 1.052 7 residues pruned to eliminate duplicates Z: 8 6.337 1.633 0.495 0.478 0.857 0.714 CB 1.170 9 residues pruned to eliminate duplicates Z: 7 3.290 1.453 0.582 0.334 0.667 0.333 O 1.051 Z: 9 11.004 1.820 0.369 0.753 1.000 0.875 CB 1.247 17 residues pruned to eliminate duplicates Z: 10 6.047 1.559 0.207 0.806 1.000 0.667 CB 0.820 8 residues pruned to eliminate duplicates Z: 9 8.383 1.667 0.556 0.848 1.000 0.750 CB 0.847 10 residues pruned to eliminate duplicates Z: 6 5.023 1.648 0.883 0.836 0.800 0.800 CB 0.677 6 residues pruned to eliminate duplicates Z: 10 4.854 1.481 0.648 0.595 0.889 0.556 CB 0.681 10 residues pruned to eliminate duplicates Z: 15 6.828 1.518 0.626 0.650 0.786 0.643 CB 0.818 15 residues pruned to eliminate duplicates Z: 25 8.898 1.470 0.603 0.501 0.792 0.375 CB 0.973 15 residues pruned to eliminate duplicates Z: 10 10.346 1.676 0.930 0.769 0.889 0.444 CB 0.945 10 residues pruned to eliminate duplicates Z: 10 7.177 1.895 0.442 0.414 0.889 0.444 CB 1.077 10 residues pruned to eliminate duplicates Z: 9 7.031 1.815 0.477 0.502 0.875 0.375 CB 1.059 9 residues pruned to eliminate duplicates Z: 9 7.600 1.880 0.463 0.502 0.875 0.250 CB 1.114 9 residues pruned to eliminate duplicates Z: 8 8.189 1.920 0.322 0.486 1.000 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 8 6.765 1.843 0.321 0.523 0.857 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 11 6.243 1.808 0.329 0.469 0.800 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 9 8.021 1.798 0.256 0.626 0.875 0.875 CB 1.275 9 residues pruned to eliminate duplicates Z: 33 10.021 1.691 0.325 0.364 0.812 0.562 CB 1.126 28 residues pruned to eliminate duplicates Z: 6 2.140 1.089 1.223 0.526 0.800 0.200 O 0.482 6 residues pruned to eliminate duplicates Z: 12 5.722 1.611 0.315 0.423 0.818 0.455 CB 1.079 12 residues pruned to eliminate duplicates Z: 6 2.627 1.332 0.626 0.271 0.800 0.400 N 0.879 6 residues pruned to eliminate duplicates Z: 7 5.993 1.724 0.811 0.510 0.667 0.667 N 1.165 7 residues pruned to eliminate duplicates Z: 15 12.537 1.650 0.614 0.573 0.929 0.643 N 1.263 15 residues pruned to eliminate duplicates Z: 7 5.035 1.543 0.344 0.526 1.000 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 14 11.428 1.881 0.320 0.552 1.000 0.615 CB 1.213 14 residues pruned to eliminate duplicates Z: 15 11.659 1.806 0.493 0.529 0.929 0.786 CB 1.209 15 residues pruned to eliminate duplicates Z: 18 10.537 1.932 0.262 0.461 0.941 0.529 CB 1.159 18 residues pruned to eliminate duplicates Z: 16 10.436 1.869 0.354 0.504 0.933 0.667 CB 1.136 16 residues pruned to eliminate duplicates Z: 19 9.052 1.797 0.312 0.444 0.778 0.556 CB 1.232 19 residues pruned to eliminate duplicates Z: 13 13.484 1.899 0.656 0.543 0.833 0.667 N 1.424 13 residues pruned to eliminate duplicates Z: 17 8.819 1.814 0.527 0.423 0.875 0.562 CB 0.985 17 residues pruned to eliminate duplicates Z: 16 9.019 1.828 0.428 0.464 0.867 0.533 CB 1.068 16 residues pruned to eliminate duplicates Z: 24 10.888 1.790 0.406 0.423 0.783 0.522 CB 1.249 24 residues pruned to eliminate duplicates Z: 11 14.850 1.839 0.789 0.696 0.900 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 10 17.976 1.971 0.888 0.685 0.889 0.778 N 1.528 10 residues pruned to eliminate duplicates Z: 26 13.831 1.827 0.491 0.610 0.840 0.480 CB 1.088 26 residues pruned to eliminate duplicates Z: 9 13.916 2.024 0.511 0.790 0.875 0.875 CB 1.426 9 residues pruned to eliminate duplicates Z: 9 17.940 2.081 0.727 0.789 0.875 0.875 CB 1.564 9 residues pruned to eliminate duplicates Z: 30 17.069 1.763 0.524 0.590 0.897 0.448 CB 1.207 30 residues pruned to eliminate duplicates Z: 28 15.168 1.877 0.425 0.448 0.889 0.630 CB 1.295 33 residues pruned to eliminate duplicates Z: 6 6.843 1.485 1.111 0.491 1.000 0.400 N 0.985 6 residues pruned to eliminate duplicates Z: 14 17.266 2.095 0.469 0.583 0.923 0.846 CB 1.556 14 residues pruned to eliminate duplicates Z: 16 15.203 2.021 0.446 0.521 0.867 0.667 CB 1.519 16 residues pruned to eliminate duplicates Z: 23 17.476 1.926 0.532 0.674 0.955 0.682 CB 1.127 23 residues pruned to eliminate duplicates Z: 13 11.776 1.923 0.508 0.627 0.833 0.667 CB 1.248 13 residues pruned to eliminate duplicates Z: 23 14.534 1.842 0.519 0.496 0.909 0.182 CB 1.223 23 residues pruned to eliminate duplicates Z: 18 11.160 1.875 0.399 0.597 0.882 0.353 CB 1.066 18 residues pruned to eliminate duplicates Z: 25 18.343 1.895 0.465 0.616 0.917 0.583 CB 1.319 25 residues pruned to eliminate duplicates Z: 25 13.080 1.846 0.459 0.492 0.792 0.458 CB 1.262 25 residues pruned to eliminate duplicates Z: 26 17.538 1.842 0.557 0.596 0.840 0.640 CB 1.329 26 residues pruned to eliminate duplicates Z: 24 19.108 1.909 0.445 0.682 0.957 0.565 CB 1.277 24 residues pruned to eliminate duplicates Z: 25 15.757 1.874 0.302 0.589 0.958 0.542 CB 1.263 25 residues pruned to eliminate duplicates Z: 25 16.853 1.855 0.566 0.641 0.875 0.458 CB 1.186 25 residues pruned to eliminate duplicates Z: 8 8.252 1.669 0.962 0.822 0.857 0.571 CB 0.841 8 residues pruned to eliminate duplicates Z: 29 14.741 1.755 0.442 0.577 0.786 0.393 CB 1.301 29 residues pruned to eliminate duplicates Z: 11 3.617 1.464 0.848 0.369 0.500 0.300 CB 0.973 11 residues pruned to eliminate duplicates Z: 12 9.882 1.549 0.586 0.641 0.909 0.636 CB 1.170 12 residues pruned to eliminate duplicates Z: 12 9.709 1.514 0.789 0.778 0.727 0.636 CB 1.162 12 residues pruned to eliminate duplicates Z: 24 12.681 1.712 0.511 0.531 0.870 0.565 CB 1.139 24 residues pruned to eliminate duplicates Z: 10 7.807 1.491 0.749 0.607 0.778 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 16 7.483 1.631 0.672 0.509 0.600 0.267 CB 1.171 16 residues pruned to eliminate duplicates Z: 7 9.504 1.702 0.705 0.613 0.833 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 9 7.980 1.547 0.750 0.602 0.875 0.250 N 1.081 9 residues pruned to eliminate duplicates Z: 10 9.525 1.565 0.568 0.760 0.889 0.444 CB 1.155 9 residues pruned to eliminate duplicates Z: 6 8.655 1.705 0.749 0.636 0.800 0.200 CA 1.427 6 residues pruned to eliminate duplicates Z: 11 7.652 1.638 0.329 0.831 0.900 0.800 CB 0.928 11 residues pruned to eliminate duplicates Z: 8 5.431 1.885 0.266 0.597 0.714 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 12 7.692 1.738 0.215 0.619 1.000 0.727 CB 0.982 12 residues pruned to eliminate duplicates Z: 15 5.283 1.750 0.088 0.556 0.857 0.429 CB 0.820 15 residues pruned to eliminate duplicates Z: 10 6.836 1.666 0.163 0.759 0.889 0.444 CB 1.051 10 residues pruned to eliminate duplicates Z: 15 10.523 1.732 0.552 0.650 0.929 0.571 CB 0.980 21 residues pruned to eliminate duplicates Z: 17 8.717 1.615 0.596 0.811 0.812 0.688 CB 0.793 17 residues pruned to eliminate duplicates Z: 24 7.427 1.596 0.547 0.470 0.826 0.522 CB 0.783 24 residues pruned to eliminate duplicates Z: 8 3.289 1.666 0.338 0.342 0.714 0.571 N 0.928 8 residues pruned to eliminate duplicates Z: 7 2.750 1.652 0.564 0.408 0.667 0.667 N 0.718 7 residues pruned to eliminate duplicates Z: 14 5.328 1.607 0.389 0.390 0.769 0.308 CB 0.967 14 residues pruned to eliminate duplicates 7 0.601 1.574 0.153 0.392 0.167 0.000 CB 0.910 ? Z: 31 9.946 1.707 0.429 0.359 0.867 0.333 CB 1.000 55 residues pruned to eliminate duplicates Z: 20 10.840 1.638 0.552 0.720 0.737 0.368 CB 1.088 17 residues pruned to eliminate duplicates Z: 14 9.401 1.478 0.669 0.721 0.846 0.615 N 1.023 11 residues pruned to eliminate duplicates Z: 14 8.101 1.591 0.396 0.682 0.769 0.385 N 1.112 14 residues pruned to eliminate duplicates Z: 9 6.151 1.649 0.173 0.612 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 7.194 1.665 0.413 0.733 0.857 0.571 N 1.094 8 residues pruned to eliminate duplicates Z: 10 8.194 1.631 0.417 0.611 0.889 0.333 CB 1.197 9 residues pruned to eliminate duplicates Z: 11 7.329 1.557 0.300 0.582 0.900 0.500 CB 1.176 10 residues pruned to eliminate duplicates Z: 7 5.290 1.572 0.584 0.379 1.000 0.500 CA 0.987 6 residues pruned to eliminate duplicates Z: 6 10.016 1.755 0.706 0.463 1.000 1.000 N 1.554 6 residues pruned to eliminate duplicates Z: 18 8.586 1.767 0.466 0.412 0.706 0.353 CB 1.248 21 residues pruned to eliminate duplicates Z: 9 5.118 1.669 0.398 0.683 0.875 0.500 CB 0.749 9 residues pruned to eliminate duplicates Z: 25 13.124 1.709 0.576 0.509 0.833 0.542 CB 1.183 23 residues pruned to eliminate duplicates Z: 21 14.582 1.629 0.616 0.842 0.900 0.600 CB 1.026 20 residues pruned to eliminate duplicates Z: 6 6.020 1.667 0.974 0.690 0.800 0.200 CB 0.859 6 residues pruned to eliminate duplicates Z: 10 5.396 1.560 0.713 0.473 0.667 0.222 CB 1.037 Z: 12 11.063 1.741 0.642 0.812 0.818 0.455 CB 1.087 22 residues pruned to eliminate duplicates Z: 10 9.412 1.646 0.687 0.770 0.889 0.444 CB 1.001 10 residues pruned to eliminate duplicates Z: 14 8.637 1.677 0.734 0.679 0.692 0.615 CB 1.009 14 residues pruned to eliminate duplicates Z: 13 7.293 1.669 0.559 0.557 0.917 0.583 CB 0.835 13 residues pruned to eliminate duplicates Z: 9 5.601 1.674 0.483 0.563 0.750 0.375 CB 1.000 9 residues pruned to eliminate duplicates Z: 20 9.048 1.611 0.613 0.503 0.842 0.526 CB 0.946 20 residues pruned to eliminate duplicates Z: 16 7.898 1.649 0.455 0.587 0.733 0.333 CB 1.066 16 residues pruned to eliminate duplicates Z: 25 18.107 1.770 0.543 0.643 0.917 0.625 CB 1.291 25 residues pruned to eliminate duplicates Z: 13 9.923 1.536 0.393 0.773 0.917 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 20 13.714 1.697 0.528 0.819 0.789 0.474 CB 1.165 20 residues pruned to eliminate duplicates Z: 19 15.739 1.696 0.568 0.800 0.889 0.722 CB 1.208 19 residues pruned to eliminate duplicates Z: 16 12.819 1.593 0.714 0.751 0.867 0.533 CB 1.119 16 residues pruned to eliminate duplicates Z: 6 2.498 1.469 0.303 0.291 0.600 0.400 O 1.230 6 residues pruned to eliminate duplicates Z: 6 4.551 1.506 0.579 0.596 0.800 0.800 CB 0.976 6 residues pruned to eliminate duplicates Z: 7 6.136 1.459 0.678 0.711 1.000 0.500 CB 0.845 7 residues pruned to eliminate duplicates 7 1.876 1.453 -0.273 0.366 0.833 0.333 N 1.005 ? Z: 10 6.917 1.517 0.270 0.521 1.000 0.444 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 2.965 1.174 0.930 0.354 1.000 0.400 N 0.686 6 residues pruned to eliminate duplicates Z: 6 8.013 1.743 0.455 0.612 1.000 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 15 10.094 1.753 0.572 0.569 0.929 0.643 CB 0.987 15 residues pruned to eliminate duplicates Z: 12 10.411 1.848 0.608 0.614 0.909 0.818 CB 1.043 12 residues pruned to eliminate duplicates Z: 13 9.066 1.823 0.651 0.499 0.917 0.833 CB 0.949 13 residues pruned to eliminate duplicates Z: 11 9.630 1.881 0.457 0.630 0.900 0.800 CB 1.093 11 residues pruned to eliminate duplicates Z: 26 12.774 1.896 0.383 0.394 0.880 0.600 CB 1.238 26 residues pruned to eliminate duplicates Z: 27 14.080 1.830 0.503 0.452 0.846 0.654 CB 1.247 27 residues pruned to eliminate duplicates Z: 16 11.910 1.766 0.262 0.729 0.867 0.667 CB 1.296 16 residues pruned to eliminate duplicates Z: 15 9.457 1.776 0.332 0.722 0.786 0.643 CB 1.113 15 residues pruned to eliminate duplicates Z: 7 7.478 1.738 0.520 0.409 1.000 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 15 12.548 1.770 0.577 0.778 0.857 0.714 CB 1.097 11 residues pruned to eliminate duplicates Z: 12 15.169 1.899 0.645 0.853 0.909 0.818 CB 1.190 12 residues pruned to eliminate duplicates Z: 12 16.334 1.955 0.411 0.825 1.000 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 35 11.237 1.747 0.258 0.470 0.765 0.500 CB 1.183 26 residues pruned to eliminate duplicates Z: 12 14.484 1.919 0.308 0.858 1.000 0.818 CB 1.282 12 residues pruned to eliminate duplicates Z: 12 9.813 1.846 0.499 0.574 0.727 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 24 10.850 1.687 0.472 0.486 0.739 0.478 CB 1.251 24 residues pruned to eliminate duplicates Z: 19 10.498 1.755 0.261 0.512 0.889 0.611 CB 1.242 19 residues pruned to eliminate duplicates Z: 13 15.182 1.896 0.316 0.872 1.000 0.833 CB 1.280 13 residues pruned to eliminate duplicates Z: 19 10.902 1.726 0.222 0.607 0.833 0.556 CB 1.320 19 residues pruned to eliminate duplicates Z: 20 12.243 1.782 0.238 0.618 0.895 0.579 CB 1.272 20 residues pruned to eliminate duplicates Z: 19 13.396 1.783 0.354 0.609 0.889 0.556 CB 1.327 19 residues pruned to eliminate duplicates Z: 16 16.290 1.837 0.550 0.700 0.867 0.600 CB 1.421 16 residues pruned to eliminate duplicates Z: 7 4.899 1.714 -0.003 0.642 1.000 0.333 CB 1.025 14 residues pruned to eliminate duplicates Z: 6 7.220 1.809 0.124 0.637 1.000 0.400 CB 1.396 6 residues pruned to eliminate duplicates Z: 7 6.536 1.729 0.203 0.700 1.000 0.500 CB 1.069 Z: 7 9.725 1.730 0.249 0.798 1.000 0.833 CB 1.415 7 residues pruned to eliminate duplicates Z: 8 6.944 1.672 0.163 0.698 1.000 0.714 CB 1.126 6 residues pruned to eliminate duplicates Z: 9 7.003 1.521 0.280 0.618 1.000 0.750 CB 1.139 18 residues pruned to eliminate duplicates Z: 12 6.862 1.610 0.396 0.474 0.818 0.455 CB 1.156 12 residues pruned to eliminate duplicates Z: 15 5.165 1.659 0.394 0.307 0.714 0.500 CB 1.034 15 residues pruned to eliminate duplicates Z: 7 3.896 1.682 0.318 0.410 0.667 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 10 5.499 1.689 0.475 0.375 0.667 0.667 CB 1.263 10 residues pruned to eliminate duplicates Z: 15 5.387 1.719 0.305 0.483 0.643 0.500 CB 1.015 15 residues pruned to eliminate duplicates Z: 17 8.871 1.771 0.232 0.542 0.875 0.625 CB 1.114 17 residues pruned to eliminate duplicates Z: 9 4.520 1.669 0.157 0.431 1.000 0.375 CB 0.889 9 residues pruned to eliminate duplicates Z: 8 4.521 1.798 0.231 0.668 0.857 0.571 CB 0.772 8 residues pruned to eliminate duplicates Z: 9 5.682 1.810 0.484 0.608 0.875 0.750 CB 0.771 9 residues pruned to eliminate duplicates Z: 7 4.220 1.764 0.361 0.393 0.667 0.167 CB 1.205 Z: 19 9.983 1.528 0.304 0.787 0.889 0.667 CB 1.032 19 residues pruned to eliminate duplicates Z: 16 7.668 1.688 0.323 0.318 0.933 0.600 CB 1.161 23 residues pruned to eliminate duplicates Z: 13 5.294 1.695 0.253 0.346 0.833 0.583 CB 1.020 13 residues pruned to eliminate duplicates Z: 6 4.164 1.662 0.607 0.441 0.800 0.600 CB 0.926 Z: 15 10.542 1.577 0.752 0.710 0.857 0.571 CB 0.983 21 residues pruned to eliminate duplicates Z: 10 5.723 1.766 0.460 0.342 0.778 0.111 CB 1.131 Z: 11 13.259 1.654 0.756 0.800 1.000 0.600 CB 1.110 12 residues pruned to eliminate duplicates Z: 11 10.987 1.636 0.673 0.822 0.900 0.700 CB 1.067 11 residues pruned to eliminate duplicates Z: 9 8.155 1.640 0.489 0.829 0.875 0.625 CB 1.015 9 residues pruned to eliminate duplicates Z: 12 8.836 1.562 0.577 0.678 0.727 0.455 N 1.262 12 residues pruned to eliminate duplicates Z: 6 10.823 1.710 0.756 0.822 1.000 1.000 CB 1.220 6 residues pruned to eliminate duplicates Z: 8 6.364 1.698 0.558 0.718 0.714 0.714 CB 1.046 8 residues pruned to eliminate duplicates Z: 7 6.906 1.622 0.725 0.801 0.833 0.833 CB 0.929 7 residues pruned to eliminate duplicates 6 1.429 1.544 0.206 0.100 0.800 0.200 CB 0.715 ? Z: 12 6.363 1.793 0.237 0.333 0.818 0.364 CB 1.269 12 residues pruned to eliminate duplicates Z: 12 6.638 1.729 0.247 0.382 0.818 0.364 CB 1.286 12 residues pruned to eliminate duplicates Z: 13 6.462 1.675 0.641 0.370 0.667 0.583 CB 1.170 13 residues pruned to eliminate duplicates Z: 14 7.766 1.769 0.482 0.319 0.769 0.308 N 1.305 14 residues pruned to eliminate duplicates Z: 10 8.413 1.858 0.365 0.573 0.889 0.667 CB 1.160 10 residues pruned to eliminate duplicates Z: 16 8.634 1.732 0.225 0.543 0.800 0.667 CB 1.259 16 residues pruned to eliminate duplicates Z: 23 7.650 1.681 0.497 0.311 0.636 0.364 CB 1.255 42 residues pruned to eliminate duplicates Z: 8 4.779 1.542 0.564 0.495 1.000 0.571 CB 0.753 8 residues pruned to eliminate duplicates Z: 13 9.706 1.798 0.489 0.520 0.917 0.500 N 1.119 13 residues pruned to eliminate duplicates Z: 9 15.618 2.002 0.525 0.759 1.000 0.625 N 1.436 9 residues pruned to eliminate duplicates Z: 10 17.353 2.014 0.612 0.703 1.000 0.667 N 1.481 10 residues pruned to eliminate duplicates Z: 11 13.170 1.831 0.641 0.591 1.000 0.500 CB 1.270 11 residues pruned to eliminate duplicates Z: 13 11.943 1.828 0.515 0.594 0.917 0.667 N 1.242 13 residues pruned to eliminate duplicates Z: 10 7.428 1.719 0.758 0.355 0.778 0.444 N 1.232 9 residues pruned to eliminate duplicates Z: 6 2.316 1.282 0.496 0.391 0.800 0.600 N 0.758 5 residues pruned to eliminate duplicates Z: 6 3.334 1.131 0.600 0.403 1.000 1.000 N 0.912 5 residues pruned to eliminate duplicates Z: 6 3.285 1.524 0.633 0.230 0.800 0.200 CB 1.011 6 residues pruned to eliminate duplicates Z: 11 8.676 1.765 0.718 0.358 0.900 0.200 CB 1.172 11 residues pruned to eliminate duplicates Z: 9 7.178 1.891 0.643 0.216 0.875 0.375 N 1.304 9 residues pruned to eliminate duplicates Z: 20 10.101 1.759 0.516 0.462 0.789 0.526 CB 1.144 20 residues pruned to eliminate duplicates Z: 19 8.758 1.718 0.403 0.389 0.889 0.500 CB 1.084 19 residues pruned to eliminate duplicates Z: 18 8.913 1.791 0.625 0.329 0.882 0.353 CB 1.016 18 residues pruned to eliminate duplicates Z: 15 5.678 1.848 0.356 0.223 0.786 0.286 CB 1.067 15 residues pruned to eliminate duplicates Z: 12 4.438 1.780 0.371 0.249 0.636 0.364 CB 1.151 12 residues pruned to eliminate duplicates Z: 11 4.367 1.852 0.356 0.263 0.700 0.200 CB 1.030 Z: 6 2.374 1.768 0.175 0.230 1.000 0.400 CB 0.701 6 residues pruned to eliminate duplicates Z: 14 7.388 1.819 0.586 0.279 0.923 0.385 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 3.105 1.486 0.363 0.590 0.833 0.333 CB 0.689 7 residues pruned to eliminate duplicates Z: 7 3.372 1.707 0.187 0.355 0.833 0.167 CB 0.953 Z: 6 4.111 1.555 0.308 0.701 1.000 0.400 CB 0.753 7 residues pruned to eliminate duplicates Z: 6 2.599 1.336 0.809 0.404 0.800 0.400 N 0.665 6 residues pruned to eliminate duplicates Z: 13 12.222 1.866 0.602 0.602 0.667 0.583 CB 1.607 13 residues pruned to eliminate duplicates Z: 14 12.612 1.851 0.622 0.547 0.769 0.538 CB 1.446 14 residues pruned to eliminate duplicates Z: 12 15.248 1.893 0.353 0.618 1.000 0.636 CB 1.607 12 residues pruned to eliminate duplicates Z: 12 18.972 1.897 0.514 0.707 1.000 0.909 CB 1.650 16 residues pruned to eliminate duplicates Z: 6 3.408 1.330 0.103 0.681 0.800 0.400 O 1.099 6 residues pruned to eliminate duplicates Z: 14 17.000 1.844 0.534 0.650 0.923 0.538 CB 1.570 14 residues pruned to eliminate duplicates Z: 14 14.465 1.758 0.544 0.623 0.923 0.769 N 1.425 14 residues pruned to eliminate duplicates Z: 15 12.384 1.715 0.461 0.614 0.857 0.714 N 1.385 15 residues pruned to eliminate duplicates Z: 12 3.673 1.379 0.532 0.115 0.727 0.091 O 1.172 Z: 7 5.992 1.482 0.541 0.704 0.833 0.167 N 1.068 19 residues pruned to eliminate duplicates Z: 6 5.155 1.685 0.627 0.584 0.600 0.200 N 1.293 6 residues pruned to eliminate duplicates Z: 9 3.968 1.497 0.577 0.418 0.625 0.250 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 4.581 1.613 0.477 0.548 0.714 0.429 CB 0.971 Z: 11 7.108 1.517 0.547 0.792 0.800 0.700 CB 0.927 18 residues pruned to eliminate duplicates Z: 12 9.272 1.482 0.668 0.858 0.909 0.727 CB 0.917 12 residues pruned to eliminate duplicates Z: 9 6.763 1.556 0.645 0.538 0.875 0.750 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 6.928 1.665 0.200 0.660 0.875 0.500 CB 1.207 9 residues pruned to eliminate duplicates Z: 9 6.272 1.552 0.523 0.598 0.875 0.750 CB 0.977 9 residues pruned to eliminate duplicates Z: 8 5.288 1.645 0.208 0.732 0.857 0.714 CB 0.952 8 residues pruned to eliminate duplicates Z: 17 9.782 1.536 0.484 0.654 0.875 0.562 CB 1.063 9 residues pruned to eliminate duplicates Z: 11 5.035 1.440 0.661 0.746 0.700 0.500 CB 0.763 11 residues pruned to eliminate duplicates Z: 7 3.924 1.339 0.541 0.675 0.833 0.833 CB 0.793 7 residues pruned to eliminate duplicates Z: 12 5.582 1.403 0.785 0.621 0.727 0.545 CB 0.824 12 residues pruned to eliminate duplicates Z: 19 4.979 1.668 0.291 0.291 0.722 0.333 CB 0.953 18 residues pruned to eliminate duplicates Z: 7 8.917 1.481 0.766 0.821 1.000 0.667 N 1.054 Z: 7 6.399 1.444 0.663 0.750 0.833 0.500 N 1.044 7 residues pruned to eliminate duplicates Z: 7 3.185 1.319 0.817 0.647 0.667 0.167 CB 0.709 7 residues pruned to eliminate duplicates Z: 8 7.186 1.435 0.764 0.702 1.000 0.714 CB 0.893 7 residues pruned to eliminate duplicates Z: 7 4.412 1.335 0.798 0.570 0.833 0.667 CB 0.842 6 residues pruned to eliminate duplicates Z: 6 4.674 1.547 0.145 0.406 1.000 0.600 N 1.303 6 residues pruned to eliminate duplicates Z: 27 9.571 1.688 0.375 0.362 0.769 0.462 CB 1.220 26 residues pruned to eliminate duplicates Z: 6 3.070 1.510 0.651 0.259 0.800 0.600 O 0.906 Z: 10 8.193 1.838 0.673 0.634 0.889 0.778 CB 0.881 16 residues pruned to eliminate duplicates Z: 10 3.143 1.236 0.621 0.533 0.778 0.667 CB 0.651 6 residues pruned to eliminate duplicates Z: 7 4.801 1.385 0.793 0.406 0.833 0.667 CA 1.044 7 residues pruned to eliminate duplicates Z: 8 7.452 1.933 0.835 0.536 0.857 0.714 CB 0.895 8 residues pruned to eliminate duplicates Z: 8 14.790 1.904 1.129 0.803 1.000 0.857 CB 1.058 18 residues pruned to eliminate duplicates Z: 9 7.831 1.793 0.805 0.600 0.875 0.625 CB 0.889 9 residues pruned to eliminate duplicates Z: 13 8.955 1.715 0.810 0.519 0.917 0.667 CB 0.892 13 residues pruned to eliminate duplicates Z: 6 3.047 1.422 0.362 0.629 1.000 0.600 CB 0.623 494 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 10 D: 6 E: 19 F: 8 G: 7 H: 28 I: 9 J: 8 K: 7 L: 7 M: 8 N: 8 O: 13 P: 6 Q: 8 R: 14 S: 23 T: 22 U: 21 V: 34 W: 7 X: 21 Y: 11 Z: 60 Z: 11 Z: 38 Z: 9 Z: 19 Z: 10 Z: 11 Z: 14 CC for partial structure against native data = 23.72 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.459, Connect. = 0.699 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.763 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.764 for dens.mod. cycle 8 = 0.300, Contrast = 0.617, Connect. = 0.766 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.767 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2942 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 722 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.960 1.940 0.641 0.717 1.000 0.857 CB 0.972 B: 12 7.698 1.831 0.308 0.547 0.818 0.636 CB 1.132 C: 9 9.171 1.758 0.764 0.400 0.875 0.500 CB 1.327 D: 11 9.970 1.778 0.634 0.462 0.800 0.700 CB 1.409 E: 7 18.563 1.985 0.922 0.814 1.000 0.833 O 1.513 F: 7 4.493 1.683 0.253 0.385 0.667 0.500 O 1.475 G: 8 11.068 1.964 0.385 0.878 1.000 0.714 CB 1.116 H: 13 14.486 1.887 0.488 0.878 1.000 0.833 CB 1.081 I: 7 9.932 1.880 0.472 0.694 0.833 0.833 CB 1.473 6 residues pruned to eliminate duplicates J: 11 12.154 1.793 0.792 0.577 0.900 0.800 N 1.234 K: 8 6.480 1.757 0.540 0.399 0.857 0.714 N 1.174 7 residues pruned to eliminate duplicates L: 12 13.159 1.786 0.556 0.685 0.909 0.727 CB 1.326 8 residues pruned to eliminate duplicates M: 12 8.159 1.883 0.455 0.511 0.818 0.636 CB 1.085 N: 8 5.358 1.848 0.209 0.465 1.000 0.857 CB 0.939 O: 7 14.966 1.784 0.667 0.871 1.000 0.833 N 1.497 P: 12 5.260 1.990 0.276 0.382 0.818 0.545 CB 0.865 Q: 7 12.802 1.802 0.491 0.847 1.000 0.667 N 1.444 7 residues pruned to eliminate duplicates R: 21 13.911 1.886 0.261 0.553 0.850 0.500 CB 1.462 S: 14 6.589 1.680 0.221 0.546 0.923 0.692 CB 0.922 11 residues pruned to eliminate duplicates T: 13 12.917 1.819 0.675 0.578 0.833 0.667 CB 1.363 14 residues pruned to eliminate duplicates U: 13 17.098 1.960 0.432 0.868 1.000 0.833 CB 1.286 13 residues pruned to eliminate duplicates V: 12 17.258 1.734 0.650 0.857 1.000 0.727 CB 1.339 7 residues pruned to eliminate duplicates W: 13 8.764 1.713 0.291 0.675 1.000 0.917 CB 0.973 X: 7 10.837 1.919 0.830 0.836 0.833 0.500 CB 1.131 7 residues pruned to eliminate duplicates Y: 7 8.593 1.829 0.433 0.709 1.000 0.667 CB 1.107 Z: 6 6.265 1.890 0.465 0.652 0.800 0.800 CB 1.098 Z: 12 17.501 1.933 0.943 0.669 0.818 0.727 CB 1.469 Z: 9 8.083 1.791 0.203 0.824 0.875 0.875 CB 1.145 9 residues pruned to eliminate duplicates Z: 8 12.625 1.897 0.600 0.868 1.000 0.286 CB 1.149 8 residues pruned to eliminate duplicates Z: 11 8.736 2.080 0.380 0.577 0.900 0.500 CB 0.993 11 residues pruned to eliminate duplicates Z: 15 11.801 1.678 0.439 0.851 0.929 0.714 CB 1.041 Z: 8 5.122 1.679 0.320 0.424 0.714 0.714 N 1.324 Z: 6 3.811 1.891 -0.212 0.872 1.000 1.000 CB 0.834 Z: 16 13.759 1.918 0.461 0.566 0.867 0.600 CB 1.372 16 residues pruned to eliminate duplicates Z: 9 9.726 1.679 0.531 0.817 0.875 0.750 CB 1.160 Z: 12 15.403 1.707 0.399 0.861 1.000 0.818 CB 1.429 12 residues pruned to eliminate duplicates Z: 13 7.496 1.703 0.586 0.404 0.667 0.500 CB 1.328 Z: 7 3.536 1.462 0.243 0.521 0.667 0.333 CB 1.167 Z: 10 8.704 1.635 0.595 0.809 0.667 0.667 CB 1.275 9 residues pruned to eliminate duplicates Z: 18 16.581 1.714 0.668 0.889 0.941 0.765 CB 1.077 15 residues pruned to eliminate duplicates Z: 11 8.339 1.989 0.287 0.472 0.800 0.500 CB 1.325 5 residues pruned to eliminate duplicates Z: 12 20.523 1.944 0.644 0.905 1.000 0.818 CB 1.378 13 residues pruned to eliminate duplicates Z: 14 17.470 1.719 0.572 0.854 1.000 0.769 CB 1.324 14 residues pruned to eliminate duplicates Z: 12 6.437 1.579 0.459 0.584 0.727 0.273 CB 1.069 Z: 12 6.291 1.832 0.554 0.389 0.818 0.455 CB 0.916 Z: 20 13.155 1.809 0.582 0.457 0.895 0.632 CB 1.231 20 residues pruned to eliminate duplicates Z: 9 8.681 1.763 0.448 0.764 0.875 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 8 6.205 1.714 0.488 0.544 0.714 0.571 CB 1.233 7 residues pruned to eliminate duplicates Z: 7 6.613 1.909 0.273 0.784 1.000 0.500 CB 0.865 Z: 7 14.968 2.050 0.438 0.743 1.000 1.000 CB 1.668 7 residues pruned to eliminate duplicates Z: 13 11.812 1.805 0.574 0.547 0.833 0.583 CB 1.376 13 residues pruned to eliminate duplicates Z: 12 14.611 1.846 0.686 0.598 1.000 0.909 CB 1.289 Z: 17 13.900 1.818 0.370 0.859 1.000 0.875 CB 1.026 11 residues pruned to eliminate duplicates Z: 8 12.967 2.056 0.543 0.877 1.000 1.000 CB 1.122 10 residues pruned to eliminate duplicates Z: 13 8.816 1.728 0.398 0.619 0.917 0.833 CB 1.027 12 residues pruned to eliminate duplicates Z: 39 13.663 1.793 0.353 0.383 0.816 0.447 CB 1.269 26 residues pruned to eliminate duplicates Z: 24 7.576 1.664 0.344 0.458 0.913 0.478 CB 0.807 10 residues pruned to eliminate duplicates Z: 12 9.488 1.546 0.379 0.879 1.000 0.818 CB 0.973 Z: 7 7.891 1.701 0.406 0.613 1.000 0.667 CB 1.210 Z: 10 11.132 1.653 0.626 0.737 0.889 0.778 CB 1.255 Z: 7 11.620 1.708 0.969 0.782 0.833 0.667 O 1.321 7 residues pruned to eliminate duplicates Z: 8 3.098 1.446 0.708 0.206 0.571 0.429 O 1.175 Z: 10 6.889 1.783 0.167 0.433 1.000 0.556 N 1.183 Z: 9 9.219 1.700 0.391 0.810 0.875 0.750 CB 1.202 12 residues pruned to eliminate duplicates Z: 10 5.153 1.719 0.488 0.528 0.778 0.667 CB 0.840 Z: 10 6.048 1.644 0.655 0.798 0.667 0.444 CB 0.857 Z: 8 6.643 1.577 0.100 0.861 1.000 0.714 CB 1.063 Z: 19 13.448 1.729 0.577 0.442 0.944 0.556 CB 1.308 19 residues pruned to eliminate duplicates Z: 6 2.113 1.608 -0.067 0.366 0.600 0.400 CB 1.212 Z: 13 11.122 1.761 0.432 0.580 0.917 0.583 CB 1.286 12 residues pruned to eliminate duplicates Z: 20 10.814 1.790 0.477 0.488 0.684 0.526 CB 1.388 22 residues pruned to eliminate duplicates Z: 11 2.868 1.630 0.327 0.400 0.700 0.500 CB 0.666 Z: 6 2.720 1.948 -0.228 0.821 1.000 1.000 CB 0.612 Z: 12 13.032 1.865 0.602 0.585 0.818 0.727 CB 1.482 12 residues pruned to eliminate duplicates Z: 9 9.676 1.712 0.589 0.731 0.875 0.750 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 3.048 1.612 -0.007 0.467 1.000 0.400 CB 0.881 Z: 7 3.251 1.595 0.396 0.449 1.000 0.667 CB 0.628 7 residues pruned to eliminate duplicates Z: 8 10.816 1.506 0.538 0.875 1.000 0.714 CA 1.283 Z: 20 8.978 1.771 0.512 0.413 0.789 0.421 CB 1.067 12 residues pruned to eliminate duplicates Z: 10 13.117 1.904 0.343 0.819 1.000 0.889 CB 1.296 10 residues pruned to eliminate duplicates Z: 16 17.792 1.687 0.513 0.852 0.933 0.800 N 1.427 8 residues pruned to eliminate duplicates Z: 7 6.783 1.971 0.113 0.724 0.833 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 8 8.424 1.695 0.449 0.713 0.857 0.857 CB 1.247 Z: 17 15.946 1.829 0.308 0.862 1.000 0.875 CB 1.223 17 residues pruned to eliminate duplicates Z: 9 3.441 1.285 0.561 0.698 0.750 0.625 CB 0.675 Z: 6 6.289 1.665 0.405 0.836 1.000 0.400 CB 0.900 7 residues pruned to eliminate duplicates Z: 12 8.007 1.812 0.077 0.471 1.000 0.364 CB 1.275 12 residues pruned to eliminate duplicates Z: 15 10.966 1.674 0.317 0.834 0.929 0.714 CB 1.073 15 residues pruned to eliminate duplicates Z: 7 3.748 1.605 0.272 0.335 0.833 0.500 O 1.078 Z: 13 12.647 1.890 0.725 0.495 0.750 0.750 CB 1.500 13 residues pruned to eliminate duplicates Z: 6 5.088 1.530 0.641 0.622 1.000 0.800 CB 0.808 Z: 11 5.798 1.751 0.329 0.547 0.800 0.700 CB 0.941 Z: 6 5.035 1.506 0.340 0.656 1.000 0.600 CB 0.965 Z: 7 5.504 1.644 0.264 0.856 0.833 0.667 CB 0.957 6 residues pruned to eliminate duplicates Z: 7 4.223 1.483 0.239 0.316 1.000 0.333 CB 1.150 Z: 15 8.793 1.833 0.416 0.471 0.786 0.714 CB 1.187 Z: 7 6.891 1.877 0.295 0.878 1.000 0.833 CB 0.841 7 residues pruned to eliminate duplicates Z: 7 4.001 1.652 0.087 0.366 0.833 0.500 CB 1.261 Z: 18 7.264 1.658 0.614 0.359 0.824 0.471 CB 0.930 Z: 18 13.554 1.906 0.395 0.565 0.824 0.529 CB 1.410 18 residues pruned to eliminate duplicates Z: 18 19.897 1.732 0.601 0.888 1.000 0.765 CB 1.253 18 residues pruned to eliminate duplicates Z: 9 5.592 1.798 0.032 0.844 1.000 1.000 CB 0.792 6 residues pruned to eliminate duplicates Z: 13 6.333 1.703 0.457 0.422 0.750 0.667 N 1.066 13 residues pruned to eliminate duplicates Z: 7 4.566 1.647 0.529 0.604 0.667 0.667 CB 1.007 Z: 8 2.376 1.465 -0.012 0.769 1.000 0.429 CB 0.489 Z: 12 6.090 1.807 0.195 0.341 0.818 0.455 CB 1.236 Z: 12 9.919 1.338 0.793 0.931 1.000 0.909 CB 0.871 8 residues pruned to eliminate duplicates Z: 7 4.680 1.602 0.438 0.512 0.833 0.500 CB 0.983 Z: 7 8.347 1.656 0.588 0.778 0.833 0.500 O 1.217 Z: 11 6.089 1.834 0.228 0.437 0.700 0.400 CB 1.304 11 residues pruned to eliminate duplicates Z: 23 8.756 1.710 0.181 0.570 0.909 0.682 CB 0.951 13 residues pruned to eliminate duplicates Z: 10 6.607 1.817 0.805 0.474 0.778 0.444 CB 0.887 Z: 8 5.170 1.549 0.332 0.874 1.000 0.857 CB 0.689 Z: 11 10.354 1.656 0.622 0.803 0.900 0.700 CB 1.039 10 residues pruned to eliminate duplicates Z: 12 7.459 1.665 0.661 0.439 0.727 0.273 N 1.191 Z: 9 6.528 1.554 0.817 0.881 1.000 0.750 CB 0.592 Z: 19 12.233 1.883 0.264 0.475 0.889 0.444 CB 1.397 19 residues pruned to eliminate duplicates Z: 6 2.550 1.304 0.132 0.539 1.000 0.600 CB 0.744 Z: 11 7.398 1.639 0.138 0.507 0.900 0.400 CB 1.383 Z: 6 4.920 1.750 0.236 0.529 0.800 0.400 CB 1.235 Z: 10 5.578 1.613 0.022 0.582 1.000 1.000 CB 1.043 Z: 19 14.297 1.754 0.577 0.785 0.778 0.611 CB 1.219 26 residues pruned to eliminate duplicates Z: 7 3.480 1.428 0.501 0.319 0.833 0.500 N 0.971 Z: 10 5.384 1.477 0.463 0.847 0.889 0.556 CB 0.694 5 residues pruned to eliminate duplicates Z: 9 6.321 1.767 0.335 0.468 0.875 0.500 CB 1.118 6 residues pruned to eliminate duplicates Z: 12 8.199 1.581 0.500 0.705 0.909 0.636 CB 0.952 12 residues pruned to eliminate duplicates Z: 16 13.300 1.829 0.327 0.850 1.000 0.733 CB 1.048 16 residues pruned to eliminate duplicates Z: 12 7.290 1.939 0.206 0.535 0.818 0.455 CB 1.110 12 residues pruned to eliminate duplicates Z: 14 5.069 1.620 0.602 0.346 0.692 0.615 CB 0.925 12 residues pruned to eliminate duplicates Z: 7 2.740 1.611 0.358 0.354 0.667 0.333 CB 0.898 Z: 6 6.671 1.940 0.520 0.510 1.000 0.600 CB 1.002 Z: 8 5.823 1.458 0.709 0.396 0.857 0.571 CB 1.150 Z: 6 3.350 1.491 0.136 0.473 0.800 0.600 CB 1.136 Z: 7 2.759 1.683 0.450 0.267 0.500 0.167 N 1.203 9 residues pruned to eliminate duplicates Z: 8 10.492 2.035 0.322 0.831 1.000 1.000 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 3.722 1.629 0.121 0.323 0.778 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 7 4.220 1.480 0.633 0.490 0.667 0.667 O 1.080 Z: 9 4.847 1.736 -0.243 0.644 1.000 1.000 CB 1.139 8 residues pruned to eliminate duplicates Z: 15 10.411 1.806 0.698 0.362 0.857 0.429 CB 1.227 Z: 10 2.275 1.487 0.530 0.196 0.667 0.444 CB 0.718 Z: 6 7.399 1.789 0.278 0.738 1.000 0.800 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 3.248 1.414 0.508 0.298 0.800 0.400 N 1.067 Z: 7 3.949 1.305 0.252 0.686 0.833 0.500 CB 0.999 Z: 13 15.914 1.909 0.454 0.641 1.000 0.667 CB 1.452 13 residues pruned to eliminate duplicates Z: 8 3.008 1.467 0.317 0.226 0.857 0.571 CB 0.946 Z: 8 4.459 1.669 0.462 0.239 0.714 0.429 CB 1.308 Z: 12 8.093 1.697 0.311 0.484 0.909 0.636 CB 1.225 13 residues pruned to eliminate duplicates Z: 6 5.610 1.573 0.460 0.410 1.000 0.600 CB 1.199 Z: 14 15.272 1.645 0.577 0.875 0.923 0.615 CB 1.286 14 residues pruned to eliminate duplicates Z: 9 2.080 1.419 -0.026 0.367 0.875 0.500 CB 0.702 Z: 12 8.972 1.902 0.421 0.611 0.818 0.818 CB 1.101 12 residues pruned to eliminate duplicates Z: 9 4.934 1.551 1.037 0.492 0.750 0.500 CB 0.742 9 residues pruned to eliminate duplicates Z: 14 13.863 1.615 0.438 0.884 1.000 0.769 CB 1.197 14 residues pruned to eliminate duplicates Z: 6 5.409 1.561 0.516 0.644 0.800 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 10 15.622 1.956 0.497 0.582 1.000 0.667 N 1.644 11 residues pruned to eliminate duplicates Z: 9 5.250 1.724 0.330 0.620 1.000 0.500 CB 0.723 9 residues pruned to eliminate duplicates Z: 7 7.403 1.799 0.499 0.411 0.833 0.500 CB 1.477 5 residues pruned to eliminate duplicates Z: 25 13.899 1.800 0.555 0.462 0.917 0.583 CB 1.149 27 residues pruned to eliminate duplicates Z: 8 3.136 1.382 0.302 0.419 0.857 0.429 CB 0.836 Z: 25 11.912 1.850 0.455 0.481 0.833 0.667 CB 1.105 25 residues pruned to eliminate duplicates Z: 7 2.147 1.527 0.022 0.280 0.667 0.667 CB 1.080 Z: 12 7.992 1.639 0.477 0.555 0.818 0.455 CB 1.153 12 residues pruned to eliminate duplicates Z: 10 5.105 1.600 0.568 0.457 0.667 0.444 CB 1.063 Z: 6 8.502 1.774 0.753 0.720 0.800 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 11 6.941 1.573 0.278 0.766 0.900 0.800 N 0.958 Z: 10 8.683 1.816 0.458 0.594 0.889 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 12 4.989 1.444 0.470 0.286 0.818 0.273 CB 1.102 Z: 10 10.876 1.756 0.573 0.786 0.889 0.778 CB 1.148 7 1.201 1.421 0.802 0.083 0.333 0.333 CB 0.984 ? Z: 9 13.618 1.694 0.748 0.845 0.875 0.750 O 1.382 9 residues pruned to eliminate duplicates Z: 7 7.770 1.532 0.684 0.640 1.000 0.667 CB 1.078 6 1.678 1.469 -0.044 0.388 0.800 0.600 CB 0.752 ? Z: 15 9.811 1.548 0.882 0.743 0.857 0.500 CB 0.845 11 residues pruned to eliminate duplicates Z: 6 3.449 1.738 0.445 0.255 0.800 0.600 CB 1.017 Z: 13 8.386 1.860 0.171 0.534 0.833 0.750 CB 1.289 12 residues pruned to eliminate duplicates Z: 8 4.246 1.811 0.096 0.309 0.857 0.286 CB 1.165 Z: 14 7.707 1.864 0.328 0.431 0.846 0.538 CB 1.096 14 residues pruned to eliminate duplicates Z: 6 2.631 1.833 0.376 0.893 1.000 1.000 CB 0.335 Z: 6 7.201 1.704 0.213 0.787 1.000 0.800 CB 1.211 Z: 13 11.447 1.836 0.459 0.550 0.833 0.750 CB 1.410 13 residues pruned to eliminate duplicates 6 1.151 1.279 0.360 0.283 0.800 0.200 CB 0.472 ? Z: 12 3.764 1.715 0.551 0.216 0.545 0.182 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 4.202 1.695 0.440 0.275 0.714 0.571 CB 1.176 6 residues pruned to eliminate duplicates Z: 11 9.049 1.301 0.832 0.732 1.000 0.700 CB 0.974 17 residues pruned to eliminate duplicates Z: 8 10.067 1.625 0.317 0.859 1.000 0.857 CB 1.309 Z: 7 3.903 1.695 0.239 0.483 0.833 0.833 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 5.858 1.619 0.236 0.545 0.875 0.750 N 1.133 10 residues pruned to eliminate duplicates Z: 19 10.050 1.661 0.538 0.409 0.778 0.444 CB 1.311 17 residues pruned to eliminate duplicates Z: 11 4.854 1.524 0.407 0.483 0.900 0.500 CB 0.809 11 residues pruned to eliminate duplicates Z: 16 11.075 1.660 0.444 0.488 1.000 0.467 CB 1.207 10 residues pruned to eliminate duplicates Z: 17 16.072 1.731 0.631 0.760 0.938 0.625 CB 1.205 18 residues pruned to eliminate duplicates Z: 15 6.769 1.467 0.620 0.558 0.786 0.429 CB 0.916 Z: 10 9.732 1.716 0.589 0.768 0.778 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 19 16.754 1.721 0.685 0.778 0.833 0.611 CB 1.278 19 residues pruned to eliminate duplicates Z: 10 4.110 1.520 0.719 0.754 0.778 0.333 CB 0.538 Z: 7 11.127 1.863 0.995 0.827 1.000 1.000 CB 0.920 8 residues pruned to eliminate duplicates Z: 8 4.651 1.622 0.204 0.525 1.000 0.571 CB 0.878 10 residues pruned to eliminate duplicates Z: 12 3.634 1.549 0.095 0.215 0.818 0.273 CB 1.105 Z: 8 2.785 1.807 -0.210 0.581 0.714 0.571 CB 0.955 7 1.195 1.256 0.447 0.083 0.500 0.500 CB 0.920 ? Z: 9 3.397 1.595 0.320 0.383 0.750 0.375 CB 0.861 9 residues pruned to eliminate duplicates Z: 6 3.841 1.677 0.349 0.414 0.800 0.400 O 1.039 Z: 8 4.869 1.643 0.577 0.342 0.714 0.143 O 1.182 5 residues pruned to eliminate duplicates Z: 7 3.227 1.356 0.351 0.409 0.833 0.667 N 0.950 Z: 8 3.122 1.528 0.129 0.419 0.714 0.286 N 1.041 Z: 8 4.683 1.640 0.309 0.549 0.714 0.429 N 1.101 Z: 12 6.286 1.644 0.386 0.418 0.727 0.636 CB 1.246 6 1.265 1.242 -0.130 0.469 0.800 0.400 CA 0.675 ? Z: 10 6.102 1.634 0.503 0.358 0.778 0.333 CB 1.242 Z: 9 3.004 1.450 0.659 0.398 1.000 0.500 CB 0.492 Z: 8 5.511 1.316 0.419 0.787 1.000 0.571 CB 0.866 Z: 6 3.417 1.566 0.417 0.385 0.800 0.800 CB 0.973 Z: 7 4.162 1.551 0.419 0.474 0.667 0.500 CB 1.189 7 residues pruned to eliminate duplicates Z: 6 2.939 1.464 0.292 0.456 0.800 0.400 CB 0.908 Z: 6 2.506 1.491 0.278 0.244 0.800 0.400 N 0.988 6 residues pruned to eliminate duplicates Z: 8 3.059 1.353 0.139 0.448 0.857 0.143 CB 0.923 Z: 6 8.083 1.503 1.159 0.762 0.800 0.400 O 1.104 6 residues pruned to eliminate duplicates Z: 6 2.862 1.643 0.881 0.311 0.600 0.400 CB 0.851 Z: 14 6.783 1.457 0.633 0.398 1.000 0.692 CB 0.881 14 residues pruned to eliminate duplicates Z: 10 6.506 1.620 0.984 0.279 0.778 0.444 N 1.114 10 residues pruned to eliminate duplicates Z: 12 10.383 1.744 0.252 0.732 0.818 0.545 CB 1.422 12 residues pruned to eliminate duplicates Z: 14 8.252 1.797 0.243 0.480 0.846 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 6 4.559 1.806 0.207 0.604 1.000 0.600 CB 0.847 Z: 8 5.687 1.496 0.915 0.868 0.857 0.571 CB 0.640 Z: 6 2.429 1.351 0.269 0.498 0.800 0.400 O 0.793 Z: 7 3.489 1.781 0.240 0.228 0.667 0.500 CB 1.328 7 residues pruned to eliminate duplicates Z: 9 9.224 1.719 0.545 0.565 0.875 0.625 N 1.318 15 residues pruned to eliminate duplicates Z: 7 2.661 1.416 0.919 0.359 0.833 0.500 CB 0.559 Z: 7 5.964 1.375 0.746 0.677 0.833 0.667 N 1.034 Z: 18 7.936 1.636 0.538 0.405 0.706 0.294 CB 1.198 13 residues pruned to eliminate duplicates Z: 7 8.521 1.615 0.543 0.520 1.000 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 22 9.694 1.759 0.615 0.402 0.857 0.524 CB 0.963 20 residues pruned to eliminate duplicates Z: 8 5.127 1.500 0.270 0.617 0.857 0.429 CB 1.063 8 residues pruned to eliminate duplicates Z: 6 3.233 1.403 0.256 0.446 0.800 0.600 CB 1.085 9 1.666 1.543 0.310 0.206 0.625 0.375 N 0.661 ? Z: 8 2.739 1.410 0.139 0.452 0.714 0.429 N 0.948 Z: 11 2.789 1.431 0.487 0.210 0.600 0.300 CB 0.973 Z: 6 3.293 1.426 0.398 0.353 1.000 0.600 CB 0.866 Z: 6 4.795 1.815 0.609 0.332 0.800 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 8 6.634 1.792 0.730 0.306 0.857 0.429 CB 1.171 8 residues pruned to eliminate duplicates Z: 9 4.105 1.398 0.246 0.437 0.875 0.375 CB 1.017 Z: 7 3.604 1.538 0.375 0.390 0.667 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 8 2.173 1.269 0.011 0.342 0.714 0.286 O 1.064 Z: 8 5.544 1.657 0.469 0.678 0.857 0.857 CB 0.852 Z: 10 11.174 1.863 0.613 0.606 0.778 0.778 CB 1.441 21 residues pruned to eliminate duplicates Z: 6 4.981 1.483 0.976 0.360 0.800 0.200 O 1.105 Z: 7 8.187 1.717 0.820 0.608 0.667 0.667 N 1.448 7 residues pruned to eliminate duplicates Z: 14 8.114 1.665 0.520 0.404 0.846 0.615 CB 1.162 14 residues pruned to eliminate duplicates Z: 7 4.538 1.636 0.198 0.438 0.833 0.333 N 1.208 7 residues pruned to eliminate duplicates Z: 6 2.220 1.316 0.558 0.334 0.600 0.400 O 0.968 Z: 7 3.357 1.445 0.385 0.444 0.833 0.333 O 0.870 7 residues pruned to eliminate duplicates Z: 10 13.791 1.871 0.466 0.752 0.889 0.889 CB 1.506 10 residues pruned to eliminate duplicates Z: 15 7.299 1.760 0.367 0.453 0.786 0.643 CB 1.083 15 residues pruned to eliminate duplicates Z: 9 7.865 1.659 0.573 0.627 1.000 0.750 CB 0.945 9 residues pruned to eliminate duplicates Z: 21 7.774 1.700 0.161 0.585 0.950 0.650 CB 0.854 21 residues pruned to eliminate duplicates Z: 8 5.252 1.661 0.935 0.763 0.857 0.714 CB 0.570 Z: 10 3.018 1.550 0.209 0.223 0.889 0.333 CB 0.836 8 residues pruned to eliminate duplicates Z: 11 11.415 1.919 0.299 0.793 1.000 0.500 CB 1.120 11 residues pruned to eliminate duplicates 6 1.550 1.288 -0.175 0.368 0.800 0.600 CB 0.939 ? Z: 8 4.888 1.576 0.750 0.427 0.714 0.571 CB 1.012 8 residues pruned to eliminate duplicates Z: 14 11.749 1.882 0.303 0.468 1.000 0.615 CB 1.372 14 residues pruned to eliminate duplicates Z: 12 3.950 1.501 0.323 0.427 0.727 0.455 CB 0.889 12 residues pruned to eliminate duplicates Z: 6 2.317 1.305 0.123 0.465 0.600 0.400 CA 1.221 Z: 11 5.203 1.548 0.341 0.451 0.900 0.400 CB 0.926 Z: 15 14.554 1.870 0.945 0.483 0.714 0.643 N 1.524 15 residues pruned to eliminate duplicates Z: 19 14.166 1.668 0.561 0.764 0.889 0.444 CB 1.141 19 residues pruned to eliminate duplicates Z: 7 5.012 1.294 0.581 0.584 0.833 0.833 C 1.106 Z: 11 3.515 1.523 0.247 0.355 0.700 0.400 CB 0.978 8 residues pruned to eliminate duplicates Z: 7 3.506 1.677 0.342 0.410 1.000 0.833 CB 0.699 Z: 8 4.776 1.762 0.501 0.517 0.714 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 10 8.591 1.521 0.339 0.572 1.000 0.889 N 1.311 10 residues pruned to eliminate duplicates Z: 8 3.302 1.415 0.579 0.347 0.714 0.429 CB 0.923 Z: 6 7.483 1.458 0.923 0.816 0.800 0.600 N 1.133 Z: 8 4.056 1.260 0.944 0.430 0.857 0.429 CB 0.785 Z: 26 7.520 1.541 0.327 0.281 0.800 0.480 N 1.177 26 residues pruned to eliminate duplicates Z: 8 4.181 1.482 0.481 0.495 0.714 0.286 CB 1.013 9 residues pruned to eliminate duplicates Z: 11 8.480 1.443 0.603 0.753 0.800 0.600 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 11.648 1.719 0.621 0.650 1.000 0.889 CA 1.212 12 residues pruned to eliminate duplicates Z: 11 10.086 1.586 0.421 0.551 1.000 0.700 N 1.346 11 residues pruned to eliminate duplicates 9 1.742 1.163 0.385 0.265 0.750 0.625 CB 0.666 ? 6 1.888 1.665 0.446 0.170 0.800 0.200 CB 0.654 ? Z: 10 4.092 1.470 0.319 0.319 0.778 0.778 CB 1.104 7 residues pruned to eliminate duplicates Z: 12 9.621 1.414 0.571 0.862 1.000 0.818 CB 0.958 11 residues pruned to eliminate duplicates Z: 12 6.772 1.640 0.074 0.542 1.000 0.727 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 4.262 1.481 0.013 0.815 1.000 0.714 O 0.816 Z: 7 3.484 1.518 -0.067 0.655 1.000 0.667 CB 0.870 Z: 7 2.295 1.423 0.231 0.390 0.667 0.500 CB 0.902 Z: 10 4.829 1.428 0.503 0.389 0.889 0.556 N 0.949 Z: 14 6.259 1.361 0.555 0.604 0.923 0.615 CB 0.804 11 residues pruned to eliminate duplicates Z: 9 7.635 1.616 0.219 0.501 1.000 0.500 N 1.369 9 residues pruned to eliminate duplicates Z: 8 2.589 1.340 0.417 0.212 0.714 0.286 CB 1.013 Using tripeptides from previous cycle as seeds Z: 16 6.542 1.675 0.334 0.420 0.867 0.533 CB 0.948 16 residues pruned to eliminate duplicates Z: 32 9.853 1.682 0.220 0.417 0.839 0.581 CB 1.121 34 residues pruned to eliminate duplicates Z: 8 8.239 1.778 0.555 0.733 0.857 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 15 6.765 1.809 0.334 0.430 0.857 0.286 CB 0.940 15 residues pruned to eliminate duplicates Z: 8 6.295 1.801 0.382 0.572 0.857 0.286 CB 1.041 8 residues pruned to eliminate duplicates Z: 7 9.087 1.984 0.437 0.669 1.000 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 8 8.946 1.868 0.559 0.565 1.000 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 10 7.155 1.682 0.438 0.657 0.889 0.778 CB 0.959 10 residues pruned to eliminate duplicates Z: 11 8.643 1.869 0.167 0.581 0.900 0.700 CB 1.289 11 residues pruned to eliminate duplicates Z: 6 2.577 1.533 0.737 0.331 0.800 0.600 CB 0.651 6 residues pruned to eliminate duplicates Z: 7 15.168 1.984 0.827 0.817 1.000 1.000 CB 1.297 8 residues pruned to eliminate duplicates Z: 6 3.365 1.396 0.481 0.378 1.000 0.400 CB 0.829 6 residues pruned to eliminate duplicates Z: 10 11.937 1.934 0.369 0.661 0.889 0.778 CB 1.456 8 residues pruned to eliminate duplicates Z: 8 8.307 1.576 0.449 0.790 1.000 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 15 9.439 1.708 0.344 0.630 0.857 0.429 CB 1.135 15 residues pruned to eliminate duplicates Z: 22 9.717 1.661 0.549 0.544 0.714 0.333 CB 1.106 31 residues pruned to eliminate duplicates Z: 10 7.049 1.637 0.541 0.838 0.778 0.333 CB 0.895 10 residues pruned to eliminate duplicates Z: 11 10.702 1.727 0.892 0.681 0.900 0.400 CB 0.975 11 residues pruned to eliminate duplicates Z: 12 7.548 1.681 0.410 0.619 0.818 0.545 CB 1.048 12 residues pruned to eliminate duplicates Z: 8 3.583 1.640 0.191 0.560 0.714 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 14 9.457 1.680 0.389 0.662 0.769 0.692 CB 1.257 14 residues pruned to eliminate duplicates Z: 15 10.682 1.712 0.570 0.577 0.786 0.643 CB 1.255 15 residues pruned to eliminate duplicates Z: 13 8.673 1.688 0.413 0.698 0.750 0.417 CB 1.168 13 residues pruned to eliminate duplicates Z: 14 14.805 1.780 0.607 0.742 0.846 0.615 CB 1.366 14 residues pruned to eliminate duplicates Z: 13 8.337 1.741 0.499 0.476 0.750 0.417 CB 1.260 13 residues pruned to eliminate duplicates Z: 13 7.626 1.685 0.486 0.496 0.750 0.333 CB 1.177 13 residues pruned to eliminate duplicates Z: 12 12.391 1.850 0.353 0.747 0.909 0.727 CB 1.317 12 residues pruned to eliminate duplicates Z: 13 9.844 1.739 0.607 0.503 0.833 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 8 8.801 1.770 0.314 0.767 0.857 0.857 CB 1.317 8 residues pruned to eliminate duplicates Z: 9 18.123 1.803 0.876 0.875 1.000 0.750 N 1.378 10 residues pruned to eliminate duplicates Z: 6 3.304 1.388 0.893 0.350 0.600 0.600 O 1.103 6 residues pruned to eliminate duplicates Z: 11 9.948 1.492 0.764 0.617 0.900 0.600 O 1.189 9 residues pruned to eliminate duplicates Z: 6 2.732 1.337 0.067 0.375 1.000 0.200 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 4.078 1.283 0.836 0.378 0.667 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 19 7.849 1.777 0.448 0.383 0.833 0.444 CB 0.977 19 residues pruned to eliminate duplicates Z: 15 11.782 1.846 0.569 0.493 0.929 0.643 CB 1.178 15 residues pruned to eliminate duplicates Z: 14 7.223 1.848 0.441 0.368 0.846 0.615 CB 1.025 14 residues pruned to eliminate duplicates Z: 16 7.711 1.740 0.412 0.367 0.867 0.400 CB 1.078 16 residues pruned to eliminate duplicates Z: 7 3.199 1.796 0.399 0.159 0.667 0.333 CB 1.185 7 residues pruned to eliminate duplicates Z: 14 9.441 1.815 0.317 0.440 0.923 0.615 CB 1.263 14 residues pruned to eliminate duplicates Z: 18 7.709 1.724 0.404 0.451 0.765 0.471 CB 1.062 17 residues pruned to eliminate duplicates Z: 7 2.545 1.300 0.106 0.528 0.833 0.667 CB 0.844 7 residues pruned to eliminate duplicates Z: 12 12.320 1.883 0.669 0.630 0.909 0.818 CB 1.151 13 residues pruned to eliminate duplicates Z: 7 5.970 1.578 0.522 0.358 1.000 0.500 CB 1.183 6 residues pruned to eliminate duplicates Z: 7 3.888 1.353 0.745 0.371 1.000 0.500 N 0.772 7 residues pruned to eliminate duplicates Z: 7 7.678 1.534 0.481 0.857 1.000 1.000 CB 1.017 7 residues pruned to eliminate duplicates Z: 6 2.806 1.467 0.411 0.532 0.600 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 9 6.855 1.493 0.813 0.852 0.875 0.625 CB 0.757 9 residues pruned to eliminate duplicates Z: 9 3.323 1.487 0.438 0.268 0.750 0.375 CB 0.953 9 residues pruned to eliminate duplicates Z: 7 4.914 1.511 0.323 0.682 1.000 0.333 CB 0.849 7 residues pruned to eliminate duplicates Z: 6 3.609 1.537 0.948 0.627 0.800 0.000 CB 0.598 6 residues pruned to eliminate duplicates Z: 7 7.294 1.496 0.262 0.787 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 12 3.435 1.509 0.049 0.253 0.909 0.364 CB 0.955 10 residues pruned to eliminate duplicates Z: 6 4.938 1.707 0.386 0.668 1.000 0.200 CB 0.799 6 residues pruned to eliminate duplicates Z: 11 6.533 1.487 0.372 0.499 0.900 0.400 CB 1.126 7 residues pruned to eliminate duplicates Z: 7 5.071 1.492 0.616 0.532 1.000 0.167 CB 0.832 Z: 7 3.233 1.525 0.193 0.381 0.833 0.333 O 0.988 7 residues pruned to eliminate duplicates Z: 16 6.925 1.636 0.270 0.379 0.800 0.400 CB 1.224 18 residues pruned to eliminate duplicates Z: 7 6.709 1.799 0.187 0.763 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 6 6.463 1.750 0.526 0.815 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 7 5.379 1.732 0.249 0.671 1.000 0.333 CB 0.867 7 residues pruned to eliminate duplicates Z: 6 6.029 1.776 1.003 0.795 1.000 1.000 CB 0.585 Z: 12 7.034 1.998 0.263 0.576 1.000 0.636 CB 0.781 12 residues pruned to eliminate duplicates Z: 11 9.005 2.050 0.275 0.663 0.900 0.600 CB 1.041 13 residues pruned to eliminate duplicates Z: 6 3.750 1.727 0.172 0.429 1.000 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 8.839 1.668 0.523 0.589 0.889 0.556 CB 1.199 15 residues pruned to eliminate duplicates Z: 8 7.084 1.623 0.340 0.774 0.857 0.571 O 1.128 7 residues pruned to eliminate duplicates Z: 7 5.857 1.629 0.207 0.816 1.000 0.333 CB 0.924 7 residues pruned to eliminate duplicates Z: 6 4.327 1.668 0.182 0.434 0.800 0.200 O 1.313 6 residues pruned to eliminate duplicates Z: 7 5.479 1.707 0.555 0.536 0.667 0.167 O 1.220 7 residues pruned to eliminate duplicates Z: 6 5.233 1.707 0.341 0.604 0.800 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 9 8.159 1.571 0.429 0.803 0.875 0.625 CB 1.128 8 residues pruned to eliminate duplicates Z: 7 11.682 1.777 0.532 0.807 1.000 1.000 O 1.340 7 residues pruned to eliminate duplicates Z: 10 9.714 1.735 0.699 0.614 0.778 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 12.529 1.757 0.703 0.648 0.875 0.875 CB 1.474 9 residues pruned to eliminate duplicates Z: 10 10.061 1.778 0.679 0.568 0.778 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 8 15.504 1.860 0.770 0.741 1.000 0.857 CB 1.434 8 residues pruned to eliminate duplicates Z: 12 12.850 1.791 0.292 0.727 0.909 0.636 CB 1.501 12 residues pruned to eliminate duplicates Z: 12 13.779 1.783 0.515 0.788 0.909 0.818 CB 1.313 12 residues pruned to eliminate duplicates Z: 12 18.664 1.756 0.548 0.905 1.000 0.909 CB 1.473 12 residues pruned to eliminate duplicates Z: 12 18.673 1.723 0.604 0.885 1.000 0.818 N 1.471 12 residues pruned to eliminate duplicates Z: 14 15.932 1.664 0.554 0.857 0.923 0.769 CB 1.364 14 residues pruned to eliminate duplicates Z: 11 5.590 1.512 0.644 0.513 0.600 0.300 N 1.170 11 residues pruned to eliminate duplicates Z: 13 5.808 1.593 0.646 0.536 0.667 0.333 N 0.926 13 residues pruned to eliminate duplicates Z: 21 7.684 1.789 0.374 0.323 0.750 0.250 CB 1.132 21 residues pruned to eliminate duplicates Z: 14 13.625 1.921 0.541 0.406 1.000 0.538 CB 1.409 14 residues pruned to eliminate duplicates Z: 17 12.481 1.788 0.698 0.353 1.000 0.438 CB 1.206 17 residues pruned to eliminate duplicates Z: 14 11.502 1.878 0.802 0.411 0.923 0.615 CB 1.120 14 residues pruned to eliminate duplicates Z: 14 16.275 1.950 0.649 0.489 1.000 0.692 CB 1.419 28 residues pruned to eliminate duplicates Z: 6 6.015 1.532 0.590 0.428 1.000 0.600 CA 1.191 6 residues pruned to eliminate duplicates Z: 24 8.780 1.794 0.578 0.205 0.783 0.304 CB 1.171 24 residues pruned to eliminate duplicates Z: 14 14.802 1.906 0.676 0.411 1.000 0.538 CB 1.411 14 residues pruned to eliminate duplicates Z: 14 17.010 1.929 0.725 0.494 1.000 0.538 CB 1.426 14 residues pruned to eliminate duplicates Z: 7 5.387 1.587 0.305 0.481 1.000 0.667 CB 1.082 7 residues pruned to eliminate duplicates Z: 13 3.346 1.591 0.136 0.090 0.833 0.333 CB 1.087 13 residues pruned to eliminate duplicates Z: 7 5.438 1.967 0.225 0.312 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 6 4.636 1.843 0.320 0.269 0.800 0.400 CB 1.385 Z: 6 3.237 1.158 1.020 0.412 1.000 0.600 N 0.678 6 residues pruned to eliminate duplicates Z: 23 10.513 1.739 0.367 0.526 0.909 0.591 CB 1.011 31 residues pruned to eliminate duplicates Z: 10 11.190 1.613 0.634 0.798 0.889 0.667 CB 1.226 25 residues pruned to eliminate duplicates Z: 13 8.223 1.502 0.351 0.743 0.917 0.500 CB 1.027 13 residues pruned to eliminate duplicates Z: 19 9.692 1.640 0.489 0.607 0.833 0.611 CB 1.014 18 residues pruned to eliminate duplicates Z: 10 8.807 1.560 0.488 0.856 1.000 0.778 CB 0.932 10 residues pruned to eliminate duplicates Z: 20 9.098 1.565 0.434 0.590 0.842 0.579 CB 1.013 19 residues pruned to eliminate duplicates Z: 11 8.476 1.544 0.576 0.838 1.000 0.700 CB 0.824 11 residues pruned to eliminate duplicates Z: 18 11.181 1.640 0.685 0.625 0.882 0.529 CB 0.989 20 residues pruned to eliminate duplicates Z: 9 7.906 1.705 0.637 0.514 0.875 0.375 CB 1.128 10 residues pruned to eliminate duplicates Z: 8 4.905 1.623 0.636 0.505 0.714 0.571 CB 0.973 8 residues pruned to eliminate duplicates Z: 10 6.644 1.695 0.374 0.511 1.000 0.444 CB 0.941 10 residues pruned to eliminate duplicates Z: 12 6.612 1.627 0.651 0.502 0.818 0.545 CB 0.906 10 residues pruned to eliminate duplicates Z: 7 4.746 1.608 1.173 0.755 0.833 0.500 CB 0.530 13 residues pruned to eliminate duplicates Z: 10 6.314 1.619 0.763 0.784 0.778 0.556 CB 0.738 10 residues pruned to eliminate duplicates Z: 13 7.854 1.644 0.773 0.607 0.833 0.583 CB 0.843 13 residues pruned to eliminate duplicates Z: 10 7.872 1.571 0.801 0.757 1.000 0.444 CB 0.738 10 residues pruned to eliminate duplicates Z: 6 3.429 1.592 0.479 0.490 1.000 0.200 CB 0.658 6 residues pruned to eliminate duplicates Z: 18 5.880 1.634 0.468 0.430 0.706 0.412 CB 0.906 18 residues pruned to eliminate duplicates Z: 6 2.236 1.465 0.261 0.298 1.000 0.400 CB 0.678 Z: 12 18.422 1.897 0.666 0.665 0.909 0.727 N 1.659 18 residues pruned to eliminate duplicates Z: 6 3.545 1.287 0.340 0.541 0.800 0.600 O 1.104 Z: 15 14.935 1.766 0.535 0.625 0.857 0.571 N 1.527 18 residues pruned to eliminate duplicates Z: 6 4.321 1.681 0.185 0.440 0.800 0.800 CB 1.290 5 residues pruned to eliminate duplicates Z: 6 6.420 1.452 1.124 0.358 1.000 0.600 CA 1.086 6 residues pruned to eliminate duplicates Z: 16 12.880 1.714 0.372 0.874 0.867 0.733 CB 1.187 16 residues pruned to eliminate duplicates Z: 8 7.539 1.799 0.917 0.751 0.714 0.143 CB 0.924 8 residues pruned to eliminate duplicates Z: 11 10.243 1.748 0.682 0.781 0.900 0.800 CB 0.956 11 residues pruned to eliminate duplicates Z: 14 8.044 1.685 0.659 0.546 0.846 0.462 CB 0.902 14 residues pruned to eliminate duplicates Z: 14 10.996 1.785 0.598 0.645 0.846 0.462 CB 1.104 13 residues pruned to eliminate duplicates Z: 13 11.013 1.773 0.698 0.735 0.833 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 13 7.950 1.598 0.659 0.561 0.833 0.333 CB 0.979 13 residues pruned to eliminate duplicates Z: 9 5.935 1.632 0.625 0.585 0.875 0.625 CB 0.833 9 residues pruned to eliminate duplicates Z: 13 15.763 1.790 0.469 0.814 0.917 0.667 CB 1.436 13 residues pruned to eliminate duplicates Z: 12 13.010 1.699 0.327 0.835 0.909 0.909 CB 1.434 12 residues pruned to eliminate duplicates Z: 20 15.456 1.627 0.521 0.815 0.895 0.684 N 1.217 20 residues pruned to eliminate duplicates Z: 13 16.818 1.756 0.333 0.882 1.000 0.750 CB 1.501 13 residues pruned to eliminate duplicates Z: 32 21.154 1.753 0.655 0.634 0.903 0.613 CB 1.278 32 residues pruned to eliminate duplicates Z: 20 14.513 1.708 0.684 0.782 0.789 0.421 CB 1.143 20 residues pruned to eliminate duplicates Z: 19 17.547 1.690 0.705 0.802 0.889 0.556 CB 1.240 19 residues pruned to eliminate duplicates Z: 18 11.876 1.889 0.259 0.672 0.824 0.588 CB 1.254 18 residues pruned to eliminate duplicates Z: 18 12.365 1.843 0.466 0.605 0.824 0.647 CB 1.219 18 residues pruned to eliminate duplicates Z: 10 10.478 1.866 0.608 0.740 0.889 0.556 CB 1.056 10 residues pruned to eliminate duplicates Z: 17 15.142 1.880 0.389 0.644 0.875 0.562 CB 1.448 12 residues pruned to eliminate duplicates Z: 17 14.307 1.730 0.436 0.758 0.938 0.750 CB 1.220 17 residues pruned to eliminate duplicates Z: 8 13.375 1.991 0.689 0.788 0.857 0.857 CB 1.361 8 residues pruned to eliminate duplicates Z: 19 13.723 1.880 0.381 0.650 0.833 0.556 CB 1.300 18 residues pruned to eliminate duplicates Z: 14 18.417 1.962 0.469 0.904 1.000 0.923 CB 1.263 20 residues pruned to eliminate duplicates Z: 15 15.734 1.844 0.369 0.833 0.929 0.857 CB 1.346 15 residues pruned to eliminate duplicates Z: 16 12.618 1.892 0.302 0.733 0.867 0.667 CB 1.237 16 residues pruned to eliminate duplicates Z: 17 12.925 1.882 0.374 0.608 0.812 0.562 CB 1.387 17 residues pruned to eliminate duplicates Z: 14 18.386 1.966 0.514 0.875 1.000 0.846 CB 1.246 14 residues pruned to eliminate duplicates Z: 13 18.485 1.976 0.483 0.887 1.000 0.917 CB 1.313 13 residues pruned to eliminate duplicates Z: 18 15.070 1.885 0.395 0.648 0.882 0.588 CB 1.372 12 residues pruned to eliminate duplicates Z: 10 7.199 1.728 0.461 0.725 0.778 0.667 CB 0.998 17 residues pruned to eliminate duplicates Z: 9 12.961 1.714 0.483 0.867 1.000 0.500 CB 1.318 9 residues pruned to eliminate duplicates Z: 13 7.993 1.543 0.402 0.702 0.833 0.500 CB 1.065 13 residues pruned to eliminate duplicates Z: 13 10.444 1.621 0.384 0.651 0.917 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 12 10.504 1.566 0.539 0.805 0.909 0.364 CB 1.107 12 residues pruned to eliminate duplicates Z: 10 6.174 1.675 0.200 0.678 0.778 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 8.750 1.680 0.302 0.701 0.889 0.333 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 8.825 1.722 0.355 0.729 0.889 0.778 CB 1.154 10 residues pruned to eliminate duplicates Z: 8 7.315 1.718 0.442 0.616 0.714 0.286 CB 1.401 8 residues pruned to eliminate duplicates Z: 12 11.036 1.697 0.591 0.547 0.909 0.727 CB 1.296 12 residues pruned to eliminate duplicates Z: 9 10.217 1.900 0.638 0.446 0.750 0.625 CB 1.636 21 residues pruned to eliminate duplicates Z: 6 2.528 1.467 0.157 0.352 1.000 0.800 CA 0.782 Z: 8 3.330 1.273 0.644 0.438 0.714 0.286 N 0.898 6 residues pruned to eliminate duplicates Z: 6 2.328 1.587 -0.039 0.355 0.800 0.400 N 0.997 Z: 6 4.829 1.519 0.650 0.303 1.000 0.400 CB 1.073 Z: 7 4.067 1.375 0.587 0.441 0.833 0.500 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 2.723 1.302 0.626 0.298 0.800 0.400 O 0.901 6 residues pruned to eliminate duplicates Z: 19 11.417 1.890 0.465 0.578 0.833 0.722 CB 1.082 32 residues pruned to eliminate duplicates Z: 38 17.654 1.835 0.458 0.481 0.892 0.541 CB 1.241 38 residues pruned to eliminate duplicates Z: 22 19.051 1.915 0.471 0.627 0.952 0.524 CB 1.374 22 residues pruned to eliminate duplicates Z: 22 11.293 1.895 0.281 0.519 0.762 0.524 CB 1.307 22 residues pruned to eliminate duplicates Z: 23 15.020 1.888 0.472 0.570 0.909 0.500 CB 1.185 23 residues pruned to eliminate duplicates Z: 43 18.516 1.885 0.481 0.440 0.810 0.524 CB 1.345 43 residues pruned to eliminate duplicates Z: 21 14.467 1.907 0.185 0.547 0.950 0.600 CB 1.440 21 residues pruned to eliminate duplicates Z: 20 13.812 1.899 0.436 0.510 0.895 0.579 CB 1.286 20 residues pruned to eliminate duplicates Z: 22 12.333 1.893 0.218 0.483 0.857 0.619 CB 1.385 22 residues pruned to eliminate duplicates Z: 34 16.607 1.899 0.416 0.515 0.879 0.576 CB 1.205 34 residues pruned to eliminate duplicates Z: 16 14.131 1.850 0.412 0.650 1.000 0.667 CB 1.214 16 residues pruned to eliminate duplicates Z: 29 14.591 1.836 0.287 0.556 0.893 0.679 CB 1.237 29 residues pruned to eliminate duplicates Z: 23 12.012 1.797 0.549 0.567 0.773 0.409 CB 1.116 23 residues pruned to eliminate duplicates Z: 24 13.785 1.837 0.413 0.587 0.826 0.522 CB 1.234 20 residues pruned to eliminate duplicates Z: 16 12.959 1.846 0.179 0.835 1.000 0.800 CB 1.151 16 residues pruned to eliminate duplicates Z: 17 12.760 1.837 0.270 0.630 0.938 0.812 CB 1.290 17 residues pruned to eliminate duplicates Z: 23 12.546 1.822 0.277 0.558 0.909 0.545 CB 1.196 23 residues pruned to eliminate duplicates Z: 24 15.346 1.861 0.195 0.694 0.913 0.696 CB 1.320 24 residues pruned to eliminate duplicates Z: 51 23.734 1.856 0.546 0.565 0.880 0.680 CB 1.248 55 residues pruned to eliminate duplicates Z: 16 15.084 1.738 0.648 0.826 0.933 0.667 CB 1.098 20 residues pruned to eliminate duplicates Z: 21 19.149 1.830 0.576 0.817 1.000 0.600 CB 1.127 21 residues pruned to eliminate duplicates Z: 8 8.201 1.729 0.501 0.559 0.857 0.571 O 1.315 8 residues pruned to eliminate duplicates Z: 7 10.183 1.757 0.579 0.655 1.000 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 8 8.806 1.616 0.871 0.658 0.857 0.143 CB 1.109 8 residues pruned to eliminate duplicates Z: 24 21.595 1.822 0.641 0.752 1.000 0.652 CB 1.203 25 residues pruned to eliminate duplicates Z: 22 19.424 1.817 0.597 0.793 0.952 0.429 CB 1.186 22 residues pruned to eliminate duplicates Z: 7 6.677 1.580 0.853 0.758 0.833 0.500 O 0.888 7 residues pruned to eliminate duplicates Z: 12 8.255 1.700 0.440 0.445 0.909 0.636 CB 1.184 11 residues pruned to eliminate duplicates Z: 6 2.340 1.487 0.652 0.472 1.000 0.400 CB 0.438 Z: 7 6.649 1.568 0.680 0.472 0.833 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 3.358 1.358 1.051 0.341 1.000 0.500 CB 0.585 7 residues pruned to eliminate duplicates Z: 14 12.572 1.841 0.516 0.527 0.846 0.692 N 1.437 14 residues pruned to eliminate duplicates Z: 12 18.084 1.929 0.787 0.632 0.909 0.545 CB 1.537 12 residues pruned to eliminate duplicates Z: 7 5.611 1.562 0.509 0.530 1.000 0.667 O 0.943 5 residues pruned to eliminate duplicates Z: 19 13.815 1.776 0.446 0.548 0.889 0.611 CB 1.361 19 residues pruned to eliminate duplicates Z: 7 2.054 1.503 0.276 0.328 0.667 0.167 CB 0.792 5 residues pruned to eliminate duplicates Z: 6 4.051 1.332 0.239 0.772 0.800 0.400 O 1.080 6 residues pruned to eliminate duplicates Z: 15 3.785 1.221 0.587 0.264 0.786 0.214 O 0.869 Z: 6 3.369 1.381 0.269 0.795 0.800 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 6 3.528 1.505 0.254 0.680 0.600 0.400 CB 1.180 6 1.564 1.444 0.290 0.362 0.600 0.000 CB 0.726 ? Z: 16 8.430 1.619 0.496 0.355 0.867 0.400 CB 1.212 38 residues pruned to eliminate duplicates Z: 10 10.114 1.652 0.700 0.842 0.889 0.667 CB 1.006 10 residues pruned to eliminate duplicates Z: 11 7.446 1.509 0.397 0.698 1.000 0.700 CB 0.933 11 residues pruned to eliminate duplicates Z: 10 9.047 1.723 0.245 0.809 0.889 0.778 CB 1.208 10 residues pruned to eliminate duplicates Z: 12 7.174 1.660 0.483 0.627 0.818 0.545 CB 0.953 12 residues pruned to eliminate duplicates Z: 9 8.766 1.641 0.353 0.895 1.000 0.875 N 1.000 9 residues pruned to eliminate duplicates Z: 12 7.855 1.572 0.491 0.678 0.818 0.455 CB 1.048 12 residues pruned to eliminate duplicates Z: 19 11.063 1.601 0.569 0.577 0.889 0.500 CB 1.084 19 residues pruned to eliminate duplicates Z: 13 8.704 1.582 0.489 0.775 1.000 0.667 CB 0.837 13 residues pruned to eliminate duplicates Z: 18 8.646 1.548 0.554 0.672 0.882 0.529 CB 0.843 18 residues pruned to eliminate duplicates Z: 10 5.465 1.489 0.687 0.646 0.778 0.556 CB 0.813 8 residues pruned to eliminate duplicates Z: 16 9.221 1.533 0.679 0.779 0.733 0.467 CB 0.986 18 residues pruned to eliminate duplicates Z: 10 10.337 1.535 0.966 0.637 1.000 0.556 CB 1.005 6 residues pruned to eliminate duplicates Z: 9 6.159 1.520 0.868 0.486 0.875 0.500 CB 0.890 9 residues pruned to eliminate duplicates Z: 10 8.372 1.624 0.803 0.500 0.778 0.222 CB 1.225 11 residues pruned to eliminate duplicates Z: 7 6.388 1.521 0.767 0.741 0.833 0.500 N 0.938 7 residues pruned to eliminate duplicates Z: 10 9.558 1.641 0.759 0.597 0.889 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 6 3.427 1.537 0.941 0.385 0.800 0.200 CB 0.726 7 1.909 1.370 -0.140 0.372 0.833 0.500 N 0.910 ? Z: 6 2.557 1.473 0.439 0.201 0.800 0.200 CB 0.963 6 residues pruned to eliminate duplicates Z: 6 5.148 1.888 0.602 0.682 0.600 0.400 CB 1.074 6 residues pruned to eliminate duplicates Z: 21 12.417 1.782 0.459 0.529 0.900 0.650 CB 1.153 21 residues pruned to eliminate duplicates Z: 6 4.943 1.660 1.101 0.344 0.800 0.400 N 0.939 6 residues pruned to eliminate duplicates Z: 9 5.441 1.926 0.784 0.387 0.750 0.375 CB 0.842 9 residues pruned to eliminate duplicates Z: 8 9.727 1.914 1.050 0.692 0.857 0.857 CB 0.917 8 residues pruned to eliminate duplicates Z: 8 4.948 1.165 0.504 0.776 1.000 0.429 N 0.837 8 residues pruned to eliminate duplicates Z: 10 4.654 1.701 0.059 0.410 0.889 0.444 CB 1.065 10 residues pruned to eliminate duplicates Z: 6 3.904 1.539 0.370 0.514 1.000 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 11 5.260 1.524 0.442 0.385 0.900 0.500 CB 0.950 11 residues pruned to eliminate duplicates Z: 10 3.381 1.556 0.236 0.365 0.778 0.556 CB 0.871 10 residues pruned to eliminate duplicates Z: 10 4.466 1.537 0.144 0.335 1.000 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 9 4.933 1.665 0.328 0.418 0.875 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 9 3.812 1.705 0.077 0.319 1.000 0.625 CB 0.896 9 residues pruned to eliminate duplicates Z: 19 7.418 1.687 0.276 0.367 0.833 0.556 CB 1.124 19 residues pruned to eliminate duplicates Z: 17 8.088 1.829 0.344 0.267 0.812 0.250 CB 1.320 19 residues pruned to eliminate duplicates Z: 7 5.675 1.478 0.749 0.333 1.000 0.500 O 1.076 7 residues pruned to eliminate duplicates Z: 26 10.856 1.748 0.486 0.348 0.840 0.480 CB 1.174 26 residues pruned to eliminate duplicates Z: 9 7.930 1.791 0.812 0.271 0.750 0.375 CB 1.494 9 residues pruned to eliminate duplicates Z: 15 11.387 1.691 0.876 0.420 0.857 0.429 N 1.216 16 residues pruned to eliminate duplicates Z: 8 4.467 1.364 0.551 0.530 0.857 0.429 N 0.904 8 residues pruned to eliminate duplicates Z: 19 9.956 1.705 0.825 0.293 0.778 0.500 CB 1.223 18 residues pruned to eliminate duplicates 472 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 11 E: 8 F: 12 G: 7 H: 12 I: 11 J: 10 K: 29 L: 6 M: 11 N: 10 O: 12 P: 22 Q: 6 R: 23 S: 32 T: 18 U: 10 V: 56 W: 11 X: 29 Y: 9 Z: 28 Z: 8 Z: 24 Z: 6 Z: 28 CC for partial structure against native data = 21.88 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.464, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.745 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2989 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 718 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.364 1.693 0.710 0.402 0.875 0.625 CB 1.294 B: 6 6.639 1.944 0.521 0.484 0.600 0.600 N 1.702 C: 26 18.262 1.791 0.737 0.447 0.880 0.360 N 1.409 D: 8 6.619 1.783 0.866 0.739 0.857 0.714 CB 0.708 E: 11 13.421 1.694 0.316 0.880 1.000 1.000 O 1.380 F: 9 7.490 1.710 0.633 0.480 0.875 0.750 CB 1.106 G: 8 9.525 1.940 0.482 0.603 0.714 0.571 CB 1.590 H: 6 4.483 1.804 0.585 0.462 0.600 0.400 CB 1.214 6 residues pruned to eliminate duplicates I: 8 13.287 2.016 0.352 0.595 1.000 0.571 N 1.683 J: 17 5.666 1.654 0.284 0.335 0.750 0.125 CB 1.065 K: 12 9.015 1.874 0.344 0.645 0.909 0.818 CB 1.038 L: 11 15.557 1.864 0.293 0.911 1.000 0.900 CB 1.446 11 residues pruned to eliminate duplicates M: 10 7.811 1.825 0.514 0.592 0.889 0.667 CB 0.970 N: 11 8.842 1.711 0.395 0.572 0.900 0.500 CB 1.215 8 residues pruned to eliminate duplicates O: 13 15.394 1.800 0.558 0.630 0.917 0.833 O 1.529 10 residues pruned to eliminate duplicates P: 11 11.379 1.776 0.514 0.654 0.900 0.700 CB 1.288 9 residues pruned to eliminate duplicates Q: 8 5.336 1.544 0.336 0.791 0.857 0.714 CB 0.884 R: 7 6.456 1.645 0.529 0.798 1.000 0.667 CB 0.807 8 residues pruned to eliminate duplicates S: 6 10.302 1.914 0.482 0.827 1.000 0.600 CB 1.223 T: 9 8.079 2.053 0.092 0.573 1.000 0.750 CB 1.188 9 residues pruned to eliminate duplicates U: 11 11.026 1.917 0.377 0.764 0.900 0.800 CB 1.162 12 residues pruned to eliminate duplicates V: 10 7.522 1.610 0.223 0.884 1.000 0.889 CB 0.920 W: 9 5.128 1.716 0.440 0.392 0.750 0.500 N 1.096 9 residues pruned to eliminate duplicates X: 17 9.910 1.881 0.398 0.409 0.875 0.438 CB 1.184 Y: 8 8.537 1.626 0.386 0.810 1.000 0.857 CB 1.093 5 residues pruned to eliminate duplicates Z: 24 10.564 1.667 0.444 0.427 0.826 0.478 N 1.195 Z: 7 6.993 1.884 0.722 0.546 0.833 0.667 CB 1.010 Z: 9 7.117 1.770 0.184 0.423 1.000 0.625 CB 1.300 Z: 7 8.978 1.580 0.343 0.840 1.000 0.667 N 1.289 8 residues pruned to eliminate duplicates Z: 9 3.092 1.699 -0.062 0.513 0.750 0.375 CB 0.903 9 residues pruned to eliminate duplicates Z: 8 8.957 1.770 0.428 0.784 1.000 0.857 CB 1.043 Z: 8 14.581 1.904 0.626 0.840 1.000 1.000 CB 1.328 13 residues pruned to eliminate duplicates Z: 7 15.817 1.835 0.879 0.669 1.000 0.833 N 1.602 7 residues pruned to eliminate duplicates Z: 7 5.387 1.652 0.376 0.731 0.833 0.833 CB 0.942 Z: 6 3.872 1.561 0.237 0.677 1.000 0.800 CB 0.762 Z: 13 13.335 1.855 0.546 0.781 1.000 0.667 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 5.186 1.668 0.075 0.450 1.000 0.600 O 1.361 Z: 14 7.402 1.394 0.677 0.706 0.923 0.462 CB 0.789 Z: 6 4.237 1.650 0.125 0.835 1.000 0.800 CB 0.765 Z: 9 6.733 1.929 0.204 0.297 1.000 0.500 CB 1.287 Z: 6 2.794 1.700 -0.090 0.664 0.800 0.600 CB 0.868 Z: 17 7.749 1.800 0.322 0.436 0.750 0.312 CB 1.161 17 residues pruned to eliminate duplicates Z: 12 17.074 1.805 0.685 0.899 1.000 0.818 CB 1.210 11 residues pruned to eliminate duplicates Z: 14 13.696 1.661 0.645 0.801 1.000 0.846 CB 1.069 14 residues pruned to eliminate duplicates Z: 7 7.704 1.675 0.790 0.674 1.000 0.833 CB 0.893 Z: 20 11.572 1.726 0.617 0.436 0.842 0.579 CB 1.206 Z: 11 5.361 1.468 0.174 0.735 0.900 0.700 CB 0.885 10 residues pruned to eliminate duplicates Z: 14 12.528 1.781 0.487 0.667 0.846 0.769 CB 1.328 14 residues pruned to eliminate duplicates Z: 7 3.002 1.595 0.172 0.346 0.667 0.500 N 1.162 Z: 11 9.380 1.739 0.820 0.686 0.800 0.800 N 0.988 11 residues pruned to eliminate duplicates Z: 10 10.616 1.741 0.559 0.682 1.000 0.667 N 1.103 Z: 6 5.266 2.062 -0.061 0.526 1.000 0.400 CB 1.185 6 residues pruned to eliminate duplicates Z: 17 4.718 1.492 0.353 0.343 0.812 0.250 CB 0.853 Z: 9 8.073 1.833 0.631 0.388 0.750 0.625 N 1.433 9 residues pruned to eliminate duplicates Z: 8 7.404 1.600 0.732 0.514 1.000 0.714 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 2.318 1.566 0.289 0.407 0.800 0.400 CB 0.708 Z: 14 15.469 1.804 0.384 0.880 1.000 1.000 CB 1.245 6 residues pruned to eliminate duplicates 6 1.782 1.590 0.028 0.287 0.800 0.400 CB 0.774 ? Z: 7 13.152 1.820 0.774 0.597 1.000 1.000 CB 1.516 7 residues pruned to eliminate duplicates Z: 6 7.015 1.764 0.354 0.491 1.000 0.400 CB 1.325 Z: 9 3.360 1.852 -0.182 0.616 0.875 0.500 CB 0.803 Z: 9 4.974 1.709 0.348 0.451 0.750 0.500 N 1.071 9 residues pruned to eliminate duplicates Z: 7 4.040 1.545 0.610 0.398 0.833 0.500 CB 0.886 7 residues pruned to eliminate duplicates Z: 8 3.252 1.505 0.375 0.496 0.857 0.571 CB 0.696 8 residues pruned to eliminate duplicates Z: 7 4.928 1.655 0.403 0.782 1.000 0.500 CB 0.676 Z: 7 6.044 2.134 0.389 0.567 1.000 0.667 CB 0.780 7 residues pruned to eliminate duplicates Z: 15 7.911 1.600 0.515 0.354 0.857 0.429 CB 1.192 Z: 9 6.622 1.617 0.230 0.833 1.000 0.875 CB 0.882 Z: 10 10.697 1.785 0.492 0.857 0.889 0.778 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 18.891 2.044 0.950 0.804 1.000 0.600 CB 1.625 6 residues pruned to eliminate duplicates Z: 9 9.478 1.710 0.488 0.765 1.000 0.875 CB 1.041 11 residues pruned to eliminate duplicates Z: 8 7.484 1.835 0.552 0.830 0.857 0.429 CB 0.871 Z: 12 14.022 1.825 0.694 0.646 0.818 0.727 CB 1.459 13 residues pruned to eliminate duplicates Z: 19 15.058 1.718 0.528 0.808 0.889 0.722 CB 1.162 12 residues pruned to eliminate duplicates Z: 12 10.327 1.595 0.419 0.871 0.909 0.727 CB 1.104 12 residues pruned to eliminate duplicates Z: 13 6.486 1.678 0.754 0.794 0.917 0.750 CB 0.536 Z: 12 11.319 1.629 0.741 0.730 0.909 0.545 CB 1.076 12 residues pruned to eliminate duplicates Z: 9 7.823 1.802 0.215 0.503 1.000 0.375 CB 1.260 9 residues pruned to eliminate duplicates Z: 8 6.519 1.691 0.619 0.555 0.714 0.571 N 1.195 Z: 15 10.736 1.912 0.402 0.520 0.929 0.643 CB 1.130 15 residues pruned to eliminate duplicates Z: 11 3.906 1.726 -0.045 0.612 0.900 0.900 CB 0.749 Z: 12 7.269 1.711 0.601 0.299 0.727 0.364 CB 1.376 9 residues pruned to eliminate duplicates Z: 13 6.329 1.789 0.402 0.359 0.750 0.583 CB 1.131 Z: 16 9.114 1.809 0.278 0.494 0.867 0.667 CB 1.181 16 residues pruned to eliminate duplicates Z: 6 2.193 1.827 0.448 0.871 1.000 0.800 CB 0.270 Z: 17 5.665 1.599 0.412 0.274 0.875 0.375 CB 0.926 13 residues pruned to eliminate duplicates Z: 6 4.275 1.667 0.619 0.435 0.800 0.400 N 0.947 4 residues pruned to eliminate duplicates Z: 10 11.180 1.627 0.614 0.833 0.889 0.667 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 7.183 1.848 0.655 0.450 0.889 0.333 CB 0.927 Z: 11 6.075 1.753 0.219 0.927 1.000 1.000 CB 0.630 6 residues pruned to eliminate duplicates Z: 8 2.614 1.697 -0.043 0.315 0.857 0.571 CB 0.870 Z: 11 18.521 1.851 0.674 0.872 1.000 0.700 CB 1.378 12 residues pruned to eliminate duplicates Z: 7 3.328 1.521 0.447 0.282 0.667 0.500 O 1.184 Z: 7 3.938 1.569 0.144 0.346 0.833 0.667 CB 1.270 Z: 6 2.959 1.786 0.240 0.295 0.800 0.400 CB 0.940 5 residues pruned to eliminate duplicates Z: 14 16.951 1.788 0.676 0.808 1.000 0.538 CB 1.199 14 residues pruned to eliminate duplicates Z: 7 8.296 1.547 0.773 0.768 0.833 0.667 CB 1.168 Z: 7 5.203 1.548 0.985 0.584 0.667 0.167 CB 0.957 Z: 7 4.358 1.803 0.209 0.892 1.000 1.000 CB 0.586 7 residues pruned to eliminate duplicates Z: 12 11.499 1.770 0.560 0.594 0.818 0.727 CB 1.402 11 residues pruned to eliminate duplicates Z: 10 4.577 1.504 0.200 0.819 0.778 0.667 CB 0.824 7 residues pruned to eliminate duplicates Z: 8 3.007 1.361 0.485 0.336 0.714 0.571 CB 0.942 Z: 6 2.512 1.845 0.182 0.452 0.600 0.400 CB 0.902 Z: 7 5.765 1.401 0.587 0.722 0.833 0.667 CB 1.039 Z: 14 5.595 1.683 0.161 0.393 1.000 0.615 CB 0.890 Z: 13 8.255 1.750 0.144 0.530 0.917 0.667 CB 1.261 14 residues pruned to eliminate duplicates Z: 10 5.973 1.886 0.207 0.546 0.778 0.444 CB 1.075 Z: 13 13.462 1.927 0.356 0.642 1.000 0.833 CB 1.302 14 residues pruned to eliminate duplicates Z: 12 13.085 1.886 0.526 0.845 1.000 0.818 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 3.060 1.833 -0.051 0.300 0.833 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 10 9.863 1.618 0.620 0.846 0.889 0.889 CB 1.049 Z: 11 6.557 1.663 0.365 0.898 1.000 0.800 CB 0.653 11 residues pruned to eliminate duplicates Z: 7 2.119 1.539 0.290 0.248 0.500 0.333 O 1.166 Z: 10 7.074 1.364 0.635 0.616 0.889 0.333 CB 1.066 Z: 11 10.725 1.749 0.548 0.638 0.900 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 6 4.859 1.524 0.554 0.477 0.800 0.600 O 1.173 11 residues pruned to eliminate duplicates Z: 9 4.442 1.535 0.275 0.838 1.000 0.625 CB 0.600 10 residues pruned to eliminate duplicates Z: 6 2.277 1.321 0.370 0.293 0.800 0.600 CB 0.887 Z: 16 7.293 1.642 0.647 0.714 0.733 0.467 CB 0.782 16 residues pruned to eliminate duplicates Z: 16 10.847 1.666 0.647 0.487 0.867 0.600 CB 1.194 Z: 7 3.342 1.763 0.162 0.410 0.833 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 9 3.635 1.504 0.178 0.364 0.875 0.375 CB 0.959 Z: 12 7.859 1.939 0.239 0.545 0.818 0.727 CB 1.154 12 residues pruned to eliminate duplicates Z: 8 2.742 1.603 0.118 0.395 0.714 0.429 CB 0.904 8 residues pruned to eliminate duplicates Z: 9 2.452 1.420 0.054 0.265 0.875 0.500 CB 0.865 5 residues pruned to eliminate duplicates Z: 14 16.927 1.804 0.405 0.796 1.000 0.615 CB 1.429 14 residues pruned to eliminate duplicates Z: 8 3.183 1.832 0.296 0.358 0.857 0.571 CB 0.689 8 residues pruned to eliminate duplicates Z: 6 3.626 1.153 0.152 0.825 1.000 1.000 O 0.922 Z: 8 7.253 1.513 0.393 0.773 0.857 0.714 CB 1.192 6 1.319 1.429 -0.231 0.297 0.600 0.400 CB 1.124 ? Z: 8 11.941 1.892 0.617 0.823 1.000 0.714 CB 1.115 10 residues pruned to eliminate duplicates Z: 9 4.285 1.665 0.599 0.337 0.500 0.250 CB 1.358 Z: 6 3.040 1.560 0.361 0.437 0.600 0.400 CB 1.139 Z: 38 11.628 1.810 0.433 0.412 0.757 0.351 CB 1.068 42 residues pruned to eliminate duplicates Z: 6 3.560 1.623 0.684 0.672 0.800 0.600 CB 0.621 6 residues pruned to eliminate duplicates 6 1.598 1.518 0.795 0.292 0.800 0.400 CB 0.414 ? Z: 12 4.612 1.721 0.354 0.704 0.909 0.636 CB 0.545 12 residues pruned to eliminate duplicates Z: 8 5.601 1.780 0.147 0.648 0.714 0.429 CB 1.264 Z: 22 8.850 1.734 0.331 0.499 0.857 0.619 CB 0.977 26 residues pruned to eliminate duplicates Z: 12 12.052 1.609 0.599 0.831 0.909 0.727 CB 1.167 3 residues pruned to eliminate duplicates Z: 11 4.542 1.569 0.129 0.459 0.800 0.700 CB 1.057 10 residues pruned to eliminate duplicates Z: 14 14.792 1.706 0.822 0.750 0.923 0.846 CB 1.144 14 residues pruned to eliminate duplicates Z: 9 8.534 1.805 0.405 0.593 0.875 0.625 CB 1.244 8 residues pruned to eliminate duplicates Z: 10 5.846 1.397 0.520 0.794 0.778 0.667 N 0.912 10 residues pruned to eliminate duplicates Z: 8 3.954 1.317 0.233 0.611 0.857 0.571 N 0.967 Z: 8 2.093 1.411 0.099 0.312 0.714 0.429 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 2.336 1.395 0.479 0.360 0.833 0.333 O 0.645 Z: 13 12.315 1.792 0.734 0.571 0.833 0.750 CB 1.281 16 residues pruned to eliminate duplicates Z: 6 2.084 1.467 0.693 0.655 0.800 0.600 CB 0.406 Z: 7 4.816 1.276 0.417 0.849 1.000 1.000 N 0.806 Z: 8 6.099 1.532 0.477 0.647 0.857 0.571 CB 1.036 Z: 11 14.156 1.832 0.380 0.620 1.000 0.700 N 1.580 11 residues pruned to eliminate duplicates Z: 6 2.741 1.452 0.075 0.445 0.800 0.400 N 1.039 7 1.358 1.611 0.182 0.248 0.667 0.333 CB 0.584 ? Z: 9 4.201 1.576 0.444 0.564 0.625 0.625 CB 0.982 4 residues pruned to eliminate duplicates Z: 20 5.839 1.608 0.493 0.365 0.737 0.368 CB 0.875 20 residues pruned to eliminate duplicates Z: 6 6.391 1.776 0.341 0.557 1.000 0.600 CB 1.135 4 residues pruned to eliminate duplicates Z: 7 4.745 1.606 0.736 0.514 0.833 0.833 CB 0.822 8 residues pruned to eliminate duplicates Z: 8 7.647 1.622 0.449 0.629 0.857 0.714 O 1.271 Z: 7 2.673 1.369 0.435 0.619 1.000 0.333 CB 0.496 Z: 9 7.812 1.577 0.331 0.888 1.000 0.750 CB 0.948 9 residues pruned to eliminate duplicates Z: 21 14.806 1.820 0.596 0.497 0.850 0.650 N 1.345 21 residues pruned to eliminate duplicates 7 1.979 1.764 0.240 0.348 0.500 0.500 CB 0.871 ? Z: 9 11.612 1.849 0.451 0.752 1.000 0.750 CB 1.222 Z: 6 2.639 1.695 0.238 0.215 0.600 0.400 CB 1.311 Z: 7 3.741 1.657 0.336 0.480 0.667 0.667 CB 1.056 Z: 8 6.978 1.703 0.779 0.676 0.714 0.429 CB 1.037 7 residues pruned to eliminate duplicates Z: 11 6.193 1.553 0.017 0.750 0.900 0.600 CB 1.102 9 residues pruned to eliminate duplicates Z: 6 3.445 1.679 -0.049 0.442 0.800 0.800 CB 1.281 Z: 13 12.187 1.609 0.492 0.864 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 17 13.178 1.639 0.678 0.504 0.875 0.500 N 1.363 17 residues pruned to eliminate duplicates Z: 10 3.733 1.407 0.479 0.356 0.889 0.556 CB 0.786 Z: 9 2.395 1.471 0.303 0.262 0.750 0.500 CB 0.773 Z: 6 3.159 1.552 0.299 0.652 0.800 0.600 CB 0.760 6 residues pruned to eliminate duplicates Z: 7 3.064 1.654 -0.025 0.241 0.833 0.500 CB 1.257 Z: 12 6.441 1.628 0.483 0.322 0.818 0.545 CB 1.197 8 residues pruned to eliminate duplicates Z: 7 11.054 1.347 1.165 0.822 1.000 0.667 O 1.171 Z: 9 4.180 1.853 0.217 0.283 0.750 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 10 5.127 1.665 0.093 0.588 0.889 0.667 CB 0.971 Z: 8 3.195 1.471 0.511 0.493 0.857 0.429 CB 0.638 7 residues pruned to eliminate duplicates Z: 9 7.503 1.706 0.462 0.916 1.000 1.000 CB 0.751 10 residues pruned to eliminate duplicates Z: 6 3.269 1.486 0.544 0.325 0.600 0.600 O 1.287 Z: 11 4.908 1.562 0.669 0.496 0.700 0.500 CB 0.854 11 residues pruned to eliminate duplicates Z: 12 6.352 1.806 0.445 0.396 0.818 0.545 CB 1.001 Z: 7 3.281 1.539 0.252 0.330 0.833 0.333 CB 1.004 7 residues pruned to eliminate duplicates Z: 8 3.823 1.669 0.259 0.500 0.714 0.143 CB 0.963 Z: 6 3.057 1.615 -0.155 0.832 1.000 0.600 CB 0.752 Z: 18 5.700 1.666 0.097 0.378 0.882 0.471 CB 0.977 Z: 13 4.276 1.704 0.353 0.485 0.583 0.250 CB 0.932 13 residues pruned to eliminate duplicates Z: 6 3.052 1.319 0.093 0.694 0.800 0.400 CB 0.990 Z: 7 4.818 1.727 0.452 0.489 0.833 0.333 CB 0.951 Z: 8 3.129 1.449 0.257 0.322 0.714 0.429 CB 1.105 Z: 8 3.046 1.428 0.288 0.291 0.714 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 6 2.075 1.409 0.891 0.332 0.600 0.400 CB 0.698 Z: 8 4.615 1.432 1.047 0.780 0.571 0.571 CB 0.814 8 residues pruned to eliminate duplicates Z: 13 6.580 1.785 0.225 0.277 0.833 0.333 CB 1.341 13 residues pruned to eliminate duplicates Z: 10 8.004 1.335 0.619 0.775 1.000 0.667 N 0.968 4 residues pruned to eliminate duplicates Z: 9 2.403 1.528 0.515 0.289 0.500 0.375 CB 0.930 9 residues pruned to eliminate duplicates Z: 15 7.261 1.581 0.211 0.418 0.857 0.571 N 1.288 15 residues pruned to eliminate duplicates Z: 12 9.910 1.772 0.406 0.508 0.909 0.545 N 1.309 12 residues pruned to eliminate duplicates Z: 18 5.667 1.534 0.394 0.291 0.824 0.235 CB 0.987 18 residues pruned to eliminate duplicates 6 1.361 1.287 0.506 0.379 0.600 0.400 CB 0.595 ? 6 1.703 1.672 0.256 0.280 0.400 0.400 CB 1.164 ? Z: 8 8.211 1.758 0.450 0.799 1.000 0.714 CB 0.937 Z: 6 3.118 1.520 0.397 0.472 0.600 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 12 17.813 1.886 0.619 0.705 0.909 0.727 N 1.605 12 residues pruned to eliminate duplicates Z: 6 2.709 1.283 0.710 0.457 0.600 0.600 N 0.962 Z: 6 2.463 1.116 0.567 0.665 0.800 0.600 CB 0.676 Z: 11 5.837 1.623 0.250 0.410 0.800 0.600 CB 1.249 Z: 11 4.079 1.450 0.220 0.349 0.800 0.500 CB 1.073 Z: 12 7.121 1.535 0.198 0.847 0.909 0.727 CB 0.953 10 residues pruned to eliminate duplicates Z: 6 3.180 1.563 0.739 0.313 0.600 0.400 N 1.073 Z: 8 3.925 1.455 0.274 0.314 0.857 0.143 CB 1.148 6 1.445 1.456 0.301 0.100 0.800 0.400 CB 0.711 ? Z: 6 5.521 1.375 0.703 0.719 1.000 0.600 CB 0.865 Z: 10 3.621 1.269 0.320 0.805 1.000 0.667 CB 0.552 Z: 7 4.411 1.566 0.320 0.747 0.833 0.500 CB 0.838 Z: 7 3.177 1.654 0.151 0.459 0.667 0.333 CB 1.065 Z: 6 2.090 1.177 0.339 0.537 1.000 0.800 CB 0.572 Z: 6 6.058 1.632 0.347 0.519 1.000 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 6 2.478 1.536 0.133 0.463 0.600 0.400 O 1.102 Z: 10 8.658 1.648 0.571 0.644 0.889 0.556 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 2.055 1.510 0.074 0.242 0.556 0.333 CB 1.024 Z: 8 2.019 1.473 0.506 0.347 0.429 0.286 CB 0.947 8 residues pruned to eliminate duplicates Z: 8 2.124 1.388 0.227 0.264 0.857 0.429 N 0.720 Z: 8 2.964 1.400 0.551 0.276 0.714 0.571 CB 0.931 Z: 20 6.326 1.623 0.449 0.368 0.737 0.526 CB 0.965 7 residues pruned to eliminate duplicates Z: 12 16.719 1.938 0.298 0.926 1.000 0.909 CB 1.405 12 residues pruned to eliminate duplicates Z: 7 5.575 1.504 0.224 0.794 1.000 0.833 O 0.956 7 residues pruned to eliminate duplicates 6 1.901 1.242 -0.133 0.407 0.800 0.600 O 1.089 ? Z: 10 6.830 1.681 0.334 0.403 0.778 0.556 CB 1.446 Z: 7 5.500 1.594 0.327 0.616 1.000 0.667 CB 0.951 8 residues pruned to eliminate duplicates Z: 10 7.571 1.805 0.360 0.550 1.000 0.444 CB 0.979 10 residues pruned to eliminate duplicates Z: 11 7.451 1.789 0.241 0.509 0.900 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 7.652 1.541 -0.017 0.897 1.000 1.000 N 1.367 8 residues pruned to eliminate duplicates Z: 7 7.803 1.395 0.821 0.744 1.000 0.667 CB 1.008 6 residues pruned to eliminate duplicates Z: 9 7.134 1.481 0.621 0.784 1.000 0.625 CB 0.819 16 residues pruned to eliminate duplicates Z: 6 2.869 1.005 0.778 0.537 0.800 0.400 CA 0.866 Z: 7 3.917 1.681 0.299 0.477 0.833 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 6 3.368 1.429 0.177 0.733 1.000 0.600 CB 0.726 Z: 10 5.699 1.499 0.344 0.503 0.889 0.444 CB 1.057 8 residues pruned to eliminate duplicates Z: 9 7.759 1.644 0.347 0.547 0.875 0.625 N 1.352 6 residues pruned to eliminate duplicates Z: 6 3.427 1.530 0.907 0.291 0.600 0.600 N 1.107 6 residues pruned to eliminate duplicates Z: 7 3.081 1.359 0.163 0.491 0.833 0.667 CB 0.964 Z: 7 3.393 1.570 0.073 0.423 0.667 0.500 CB 1.336 Z: 14 6.373 1.776 0.076 0.492 0.846 0.615 CB 1.102 14 residues pruned to eliminate duplicates Z: 12 3.844 1.643 0.153 0.334 0.636 0.364 CB 1.152 19 residues pruned to eliminate duplicates Z: 19 9.575 1.561 0.383 0.478 0.833 0.556 CB 1.282 13 residues pruned to eliminate duplicates Z: 6 2.080 1.188 0.157 0.369 1.000 0.400 N 0.779 Z: 6 3.785 1.273 1.000 0.297 0.800 0.400 N 1.043 Z: 6 2.791 1.390 0.417 0.389 0.800 0.600 N 0.891 Z: 11 6.251 1.586 -0.035 0.871 0.900 0.800 CB 1.047 11 residues pruned to eliminate duplicates Z: 14 7.795 1.594 0.379 0.563 0.923 0.615 CB 1.003 9 residues pruned to eliminate duplicates Z: 9 4.532 1.553 0.624 0.420 0.750 0.375 CB 0.921 Z: 18 6.882 1.427 0.641 0.313 0.824 0.471 CB 1.064 10 residues pruned to eliminate duplicates Z: 6 7.083 1.495 0.613 0.725 1.000 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 8 2.368 1.337 0.156 0.210 0.714 0.571 N 1.143 Z: 7 4.080 1.583 0.104 0.761 0.833 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 19 6.806 1.664 0.057 0.459 0.944 0.556 CB 1.008 15 residues pruned to eliminate duplicates Z: 10 3.781 1.517 0.404 0.313 0.889 0.667 CB 0.819 Using tripeptides from previous cycle as seeds Z: 7 8.972 1.783 0.730 0.845 1.000 0.833 CB 0.883 7 residues pruned to eliminate duplicates Z: 6 5.960 1.782 0.742 0.826 1.000 0.600 CB 0.648 6 residues pruned to eliminate duplicates Z: 11 5.662 1.600 0.298 0.585 1.000 0.200 CB 0.795 11 residues pruned to eliminate duplicates Z: 7 6.090 1.783 0.728 0.744 0.833 0.000 CB 0.779 7 residues pruned to eliminate duplicates Z: 7 7.746 1.756 0.768 0.818 1.000 0.500 CB 0.773 7 residues pruned to eliminate duplicates Z: 8 7.037 1.818 0.385 0.813 0.857 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 10 4.823 1.646 0.518 0.361 0.778 0.556 N 0.961 10 residues pruned to eliminate duplicates Z: 8 4.115 1.545 0.367 0.445 0.714 0.429 N 1.092 8 residues pruned to eliminate duplicates Z: 10 3.932 1.602 0.181 0.386 0.778 0.444 N 1.005 10 residues pruned to eliminate duplicates Z: 6 6.148 1.620 0.379 0.579 1.000 0.600 N 1.141 6 residues pruned to eliminate duplicates Z: 8 4.393 1.480 0.138 0.475 1.000 0.286 CB 1.011 8 residues pruned to eliminate duplicates Z: 8 7.153 1.475 0.610 0.427 1.000 0.429 O 1.228 15 residues pruned to eliminate duplicates Z: 7 4.493 1.593 0.233 0.519 0.833 0.333 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 6.583 1.903 -0.050 0.569 1.000 0.600 CB 1.523 6 residues pruned to eliminate duplicates Z: 6 5.797 1.837 -0.001 0.685 1.000 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 7 4.376 1.759 0.107 0.722 0.833 0.833 CB 0.901 7 residues pruned to eliminate duplicates Z: 10 8.665 1.704 0.738 0.640 0.778 0.333 CB 1.101 10 residues pruned to eliminate duplicates Z: 8 11.029 1.830 0.524 0.830 1.000 0.571 CB 1.125 8 residues pruned to eliminate duplicates Z: 9 11.124 1.819 0.540 0.880 1.000 0.625 CB 1.017 9 residues pruned to eliminate duplicates Z: 11 9.410 1.708 0.486 0.870 1.000 0.800 CB 0.856 10 residues pruned to eliminate duplicates Z: 6 4.753 1.302 0.548 0.521 1.000 0.400 O 1.033 6 residues pruned to eliminate duplicates Z: 7 4.709 1.502 0.293 0.525 0.833 0.500 N 1.158 7 residues pruned to eliminate duplicates Z: 14 4.634 1.561 0.427 0.352 0.615 0.308 N 1.100 15 residues pruned to eliminate duplicates Z: 8 9.832 1.555 0.421 0.836 1.000 0.714 O 1.259 8 residues pruned to eliminate duplicates Z: 8 6.925 1.550 0.379 0.834 0.857 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 18 7.425 1.686 0.411 0.395 0.765 0.471 CB 1.106 18 residues pruned to eliminate duplicates Z: 7 2.611 1.558 -0.026 0.384 1.000 0.500 CB 0.794 7 residues pruned to eliminate duplicates Z: 7 5.269 1.941 0.070 0.631 0.833 0.667 CB 1.098 7 residues pruned to eliminate duplicates Z: 6 7.102 2.020 0.001 0.794 1.000 0.800 CB 1.214 6 residues pruned to eliminate duplicates Z: 6 6.381 2.028 -0.066 0.831 1.000 0.800 CB 1.132 6 residues pruned to eliminate duplicates Z: 9 4.401 1.788 0.064 0.545 0.875 0.500 CB 0.895 9 residues pruned to eliminate duplicates 7 1.480 1.386 -0.023 0.314 0.667 0.500 O 0.821 ? Z: 7 7.646 1.666 0.998 0.743 0.833 0.500 CB 0.906 Z: 8 5.605 1.644 0.458 0.705 0.714 0.571 CB 1.028 8 residues pruned to eliminate duplicates Z: 9 5.197 1.722 0.623 0.517 0.625 0.375 CB 1.034 6 residues pruned to eliminate duplicates Z: 9 8.768 1.614 0.545 0.786 0.875 0.625 CA 1.105 6 residues pruned to eliminate duplicates Z: 9 8.718 1.609 0.366 0.753 0.875 0.625 CA 1.280 9 residues pruned to eliminate duplicates Z: 11 7.828 1.448 0.627 0.799 0.800 0.400 CB 1.011 10 residues pruned to eliminate duplicates Z: 9 11.145 1.619 0.789 0.802 0.875 0.625 CB 1.194 13 residues pruned to eliminate duplicates Z: 12 6.870 1.505 0.668 0.768 0.818 0.545 CB 0.795 12 residues pruned to eliminate duplicates Z: 8 2.568 1.157 0.392 0.348 1.000 0.286 CB 0.711 Z: 6 4.580 1.290 0.524 0.765 0.800 0.200 N 1.030 5 residues pruned to eliminate duplicates Z: 7 7.719 1.541 0.736 0.585 1.000 0.167 N 1.086 6 residues pruned to eliminate duplicates Z: 6 3.727 1.570 0.185 0.422 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 12 3.871 1.683 0.112 0.396 0.727 0.455 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 5.411 1.707 -0.050 0.413 0.900 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 16 6.033 1.588 0.199 0.413 0.800 0.600 CB 1.120 16 residues pruned to eliminate duplicates Z: 13 6.616 1.671 0.123 0.514 0.917 0.667 CB 1.095 13 residues pruned to eliminate duplicates Z: 9 12.504 1.828 0.576 0.712 0.875 0.750 N 1.447 8 residues pruned to eliminate duplicates Z: 6 2.683 1.435 0.653 0.357 0.800 0.600 N 0.738 6 residues pruned to eliminate duplicates Z: 11 7.984 1.640 0.634 0.682 0.800 0.600 N 0.996 10 residues pruned to eliminate duplicates Z: 6 5.014 1.429 0.790 0.588 1.000 0.800 CB 0.805 Z: 6 4.063 1.301 0.532 0.444 1.000 0.800 O 0.966 6 residues pruned to eliminate duplicates Z: 6 8.240 1.997 0.455 0.700 1.000 0.600 CB 1.057 7 residues pruned to eliminate duplicates Z: 6 6.322 1.658 0.202 0.743 1.000 0.400 CB 1.141 Z: 10 4.825 1.534 0.625 0.350 0.667 0.444 CB 1.139 8 residues pruned to eliminate duplicates Z: 13 9.997 2.003 0.421 0.531 0.833 0.583 CB 1.179 9 residues pruned to eliminate duplicates Z: 9 5.363 1.616 0.323 0.794 0.875 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 6 3.927 1.794 -0.032 0.644 1.000 0.600 CB 0.884 13 residues pruned to eliminate duplicates Z: 7 4.501 1.709 -0.082 0.701 0.833 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 4.154 1.692 -0.041 0.601 0.714 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 10 7.719 1.698 0.112 0.696 1.000 0.778 CB 1.139 11 residues pruned to eliminate duplicates Z: 12 5.536 1.466 0.294 0.832 0.727 0.727 CB 0.908 12 residues pruned to eliminate duplicates Z: 7 5.417 1.615 0.319 0.744 0.833 0.667 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 11.625 1.870 0.322 0.723 1.000 0.857 CB 1.453 8 residues pruned to eliminate duplicates Z: 9 5.254 1.645 0.201 0.499 0.750 0.375 N 1.255 9 residues pruned to eliminate duplicates Z: 8 9.139 1.814 0.463 0.618 0.857 0.857 N 1.357 8 residues pruned to eliminate duplicates Z: 13 12.170 1.795 0.663 0.540 0.833 0.417 CB 1.358 13 residues pruned to eliminate duplicates Z: 11 13.816 1.841 0.608 0.687 0.800 0.600 CB 1.553 11 residues pruned to eliminate duplicates Z: 11 14.200 1.885 0.601 0.673 0.800 0.600 N 1.585 11 residues pruned to eliminate duplicates Z: 11 13.586 1.842 0.631 0.668 0.800 0.500 CB 1.530 11 residues pruned to eliminate duplicates Z: 12 19.473 1.796 0.609 0.879 1.000 1.000 CB 1.473 12 residues pruned to eliminate duplicates Z: 12 18.074 1.759 0.560 0.885 1.000 1.000 CB 1.434 12 residues pruned to eliminate duplicates Z: 13 13.783 1.819 0.661 0.582 0.833 0.667 CB 1.460 13 residues pruned to eliminate duplicates Z: 9 5.617 1.667 0.109 0.586 1.000 0.750 CB 0.990 10 residues pruned to eliminate duplicates Z: 6 2.850 1.219 0.541 0.382 1.000 0.600 N 0.770 6 residues pruned to eliminate duplicates Z: 6 3.464 1.486 0.264 0.671 0.800 0.200 CB 0.880 6 residues pruned to eliminate duplicates Z: 6 7.120 1.534 0.646 0.578 1.000 0.200 CB 1.170 6 residues pruned to eliminate duplicates Z: 9 4.834 1.680 0.275 0.293 0.750 0.250 N 1.343 9 residues pruned to eliminate duplicates Z: 7 4.176 1.632 0.168 0.517 0.833 0.167 N 1.056 7 residues pruned to eliminate duplicates Z: 7 6.251 1.583 0.540 0.721 0.833 0.500 CB 1.029 7 residues pruned to eliminate duplicates Z: 20 10.124 1.597 0.507 0.576 0.842 0.526 CB 1.065 19 residues pruned to eliminate duplicates Z: 11 9.096 1.488 0.454 0.825 0.900 0.600 N 1.115 11 residues pruned to eliminate duplicates Z: 11 10.335 1.628 0.505 0.823 1.000 0.800 CB 1.008 11 residues pruned to eliminate duplicates Z: 11 7.870 1.585 0.625 0.458 0.900 0.400 CB 1.121 11 residues pruned to eliminate duplicates Z: 17 7.347 1.587 0.369 0.548 0.750 0.312 CB 1.076 17 residues pruned to eliminate duplicates Z: 15 8.356 1.532 0.614 0.547 0.857 0.571 CB 1.007 15 residues pruned to eliminate duplicates Z: 14 7.106 1.619 0.405 0.508 0.769 0.462 CB 1.118 14 residues pruned to eliminate duplicates Z: 8 5.446 1.610 0.482 0.471 1.000 0.571 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 3.375 1.516 0.435 0.502 0.714 0.571 CB 0.820 8 residues pruned to eliminate duplicates Z: 9 6.664 1.603 0.712 0.528 0.875 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 10 4.119 1.477 0.487 0.698 0.778 0.444 CB 0.671 10 residues pruned to eliminate duplicates Z: 15 5.474 1.594 0.480 0.220 0.786 0.429 N 1.096 5 residues pruned to eliminate duplicates Z: 11 7.600 1.531 0.835 0.794 0.900 0.400 CB 0.734 11 residues pruned to eliminate duplicates Z: 9 2.891 1.569 0.167 0.264 0.750 0.250 CB 0.975 9 residues pruned to eliminate duplicates Z: 12 13.863 1.826 0.632 0.710 0.818 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 10 17.172 1.954 0.795 0.698 0.889 0.778 N 1.532 10 residues pruned to eliminate duplicates Z: 13 10.809 1.805 0.542 0.571 0.833 0.750 N 1.256 13 residues pruned to eliminate duplicates Z: 12 17.209 1.791 0.671 0.713 1.000 0.818 N 1.428 13 residues pruned to eliminate duplicates Z: 11 6.449 1.573 0.459 0.513 1.000 0.500 CB 0.877 18 residues pruned to eliminate duplicates Z: 18 15.024 1.775 0.644 0.552 0.882 0.471 CB 1.344 18 residues pruned to eliminate duplicates Z: 18 10.490 1.765 0.528 0.444 0.824 0.529 CB 1.213 18 residues pruned to eliminate duplicates Z: 22 15.241 1.767 0.542 0.588 0.905 0.571 CB 1.240 21 residues pruned to eliminate duplicates Z: 8 5.115 1.690 0.938 0.661 0.571 0.286 CB 0.890 Z: 24 7.498 1.690 0.434 0.336 0.652 0.217 CB 1.184 32 residues pruned to eliminate duplicates Z: 25 19.051 1.737 0.640 0.692 0.917 0.542 N 1.250 25 residues pruned to eliminate duplicates Z: 13 12.058 1.642 0.396 0.812 0.917 0.750 N 1.263 13 residues pruned to eliminate duplicates Z: 8 6.019 1.494 0.529 0.614 0.857 0.429 O 1.043 8 residues pruned to eliminate duplicates Z: 7 8.899 1.653 0.386 0.706 1.000 0.833 O 1.315 7 residues pruned to eliminate duplicates Z: 10 4.646 1.505 0.351 0.295 1.000 0.667 O 0.958 10 residues pruned to eliminate duplicates Z: 6 9.876 1.710 0.347 0.814 1.000 0.400 O 1.460 6 residues pruned to eliminate duplicates Z: 10 7.904 1.634 0.546 0.701 0.667 0.444 N 1.303 10 residues pruned to eliminate duplicates Z: 13 11.818 1.619 0.540 0.655 0.917 0.667 N 1.292 13 residues pruned to eliminate duplicates Z: 16 7.418 1.478 0.375 0.487 0.800 0.467 CB 1.194 16 residues pruned to eliminate duplicates Z: 13 7.440 1.515 0.363 0.572 0.750 0.500 N 1.294 13 residues pruned to eliminate duplicates Z: 7 6.507 1.657 0.227 0.671 0.833 0.667 N 1.340 6 residues pruned to eliminate duplicates Z: 6 6.687 1.634 0.464 0.694 0.800 0.600 O 1.308 6 residues pruned to eliminate duplicates Z: 13 22.067 1.916 0.648 0.913 1.000 1.000 CB 1.428 20 residues pruned to eliminate duplicates Z: 16 18.373 1.744 0.536 0.860 1.000 0.800 CB 1.302 14 residues pruned to eliminate duplicates Z: 12 19.798 1.956 0.454 0.867 1.000 0.909 CB 1.535 12 residues pruned to eliminate duplicates Z: 14 9.222 1.761 0.422 0.362 0.846 0.615 CB 1.401 14 residues pruned to eliminate duplicates Z: 8 11.857 1.959 0.504 0.612 0.857 0.714 CA 1.596 8 residues pruned to eliminate duplicates Z: 20 16.744 1.771 0.461 0.667 0.947 0.684 CB 1.343 20 residues pruned to eliminate duplicates Z: 14 16.175 1.882 0.465 0.777 0.923 0.769 CB 1.381 14 residues pruned to eliminate duplicates Z: 16 15.352 1.842 0.426 0.673 0.933 0.733 CB 1.379 15 residues pruned to eliminate duplicates Z: 15 17.837 1.802 0.514 0.861 1.000 0.929 CB 1.284 19 residues pruned to eliminate duplicates Z: 13 20.448 1.931 0.474 0.900 1.000 0.833 CB 1.482 12 residues pruned to eliminate duplicates Z: 8 5.533 1.615 0.404 0.523 0.857 0.429 CA 1.051 8 residues pruned to eliminate duplicates Z: 15 9.861 1.755 0.584 0.555 0.714 0.357 CB 1.258 15 residues pruned to eliminate duplicates Z: 18 9.767 1.699 0.512 0.498 0.765 0.294 CB 1.209 17 residues pruned to eliminate duplicates 6 1.673 1.500 0.120 0.309 0.800 0.200 CB 0.688 ? Z: 8 9.314 1.686 0.359 0.788 0.857 0.429 CA 1.393 8 residues pruned to eliminate duplicates Z: 6 3.936 1.585 0.619 0.485 0.600 0.400 O 1.160 6 residues pruned to eliminate duplicates Z: 17 11.330 1.869 0.508 0.618 0.812 0.500 CB 1.107 19 residues pruned to eliminate duplicates Z: 8 8.190 1.668 0.489 0.682 0.857 0.714 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 7.449 1.710 0.474 0.811 1.000 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 8 4.260 1.531 0.451 0.422 0.714 0.143 CB 1.101 5 residues pruned to eliminate duplicates Z: 6 5.335 1.669 1.222 0.297 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 17.433 2.055 1.165 0.675 0.833 0.667 CB 1.633 7 residues pruned to eliminate duplicates Z: 6 7.376 2.024 0.595 0.692 0.800 0.400 CB 1.072 8 residues pruned to eliminate duplicates Z: 8 8.963 1.953 0.959 0.594 0.714 0.429 CB 1.133 16 residues pruned to eliminate duplicates Z: 9 8.756 1.870 0.946 0.443 0.750 0.500 CB 1.203 9 residues pruned to eliminate duplicates Z: 10 10.043 1.876 0.836 0.413 0.778 0.444 CB 1.369 10 residues pruned to eliminate duplicates Z: 10 5.844 1.738 0.807 0.414 0.667 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 8 2.378 1.676 0.216 0.098 0.571 0.286 N 1.291 8 residues pruned to eliminate duplicates Z: 25 8.498 1.709 0.521 0.317 0.625 0.458 CB 1.306 25 residues pruned to eliminate duplicates Z: 13 6.811 1.724 0.586 0.346 0.750 0.500 CB 1.134 13 residues pruned to eliminate duplicates Z: 18 9.098 1.748 0.359 0.403 0.824 0.471 CB 1.250 18 residues pruned to eliminate duplicates Z: 22 11.693 1.819 0.385 0.471 0.762 0.524 N 1.369 22 residues pruned to eliminate duplicates Z: 20 8.887 1.743 0.328 0.396 0.842 0.579 CB 1.166 20 residues pruned to eliminate duplicates Z: 14 8.737 1.843 0.314 0.474 0.846 0.615 N 1.214 14 residues pruned to eliminate duplicates Z: 19 9.082 1.787 0.345 0.347 0.833 0.500 CB 1.261 19 residues pruned to eliminate duplicates Z: 17 9.078 1.855 0.263 0.390 0.875 0.625 CB 1.243 17 residues pruned to eliminate duplicates Z: 17 8.245 1.736 0.245 0.456 0.875 0.562 CB 1.140 17 residues pruned to eliminate duplicates Z: 12 11.486 1.898 0.452 0.575 1.000 0.818 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 10.937 1.887 0.326 0.585 1.000 0.909 CB 1.214 12 residues pruned to eliminate duplicates Z: 38 18.737 1.898 0.386 0.566 0.892 0.622 CB 1.232 55 residues pruned to eliminate duplicates Z: 6 6.766 1.525 0.580 0.451 1.000 0.800 CA 1.320 6 residues pruned to eliminate duplicates Z: 30 19.518 1.866 0.697 0.593 0.897 0.586 CB 1.168 24 residues pruned to eliminate duplicates Z: 6 3.432 1.585 0.532 0.298 0.800 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 21 14.819 1.892 0.576 0.526 0.900 0.600 CB 1.204 21 residues pruned to eliminate duplicates Z: 27 16.254 1.832 0.656 0.489 0.923 0.615 CB 1.151 27 residues pruned to eliminate duplicates Z: 24 14.122 1.921 0.338 0.620 0.870 0.739 CB 1.176 24 residues pruned to eliminate duplicates Z: 17 9.191 1.849 0.300 0.561 0.875 0.688 CB 1.030 17 residues pruned to eliminate duplicates Z: 35 14.857 1.849 0.400 0.567 0.912 0.647 CB 1.011 35 residues pruned to eliminate duplicates Z: 28 14.061 1.848 0.421 0.573 0.852 0.481 CB 1.127 28 residues pruned to eliminate duplicates Z: 24 10.870 1.869 0.310 0.592 0.826 0.391 CB 1.026 24 residues pruned to eliminate duplicates Z: 29 13.103 1.845 0.290 0.549 0.821 0.321 CB 1.207 29 residues pruned to eliminate duplicates Z: 23 18.885 1.930 0.569 0.751 1.000 0.818 CB 1.063 23 residues pruned to eliminate duplicates Z: 23 9.961 1.801 0.499 0.494 0.727 0.455 CB 1.088 23 residues pruned to eliminate duplicates Z: 18 11.919 1.646 0.582 0.590 0.882 0.588 CB 1.154 22 residues pruned to eliminate duplicates Z: 18 19.665 1.801 0.685 0.789 0.941 0.647 CB 1.296 16 residues pruned to eliminate duplicates Z: 17 14.671 1.781 0.629 0.781 0.875 0.562 CB 1.128 17 residues pruned to eliminate duplicates Z: 27 15.449 1.847 0.557 0.550 0.846 0.615 CB 1.185 27 residues pruned to eliminate duplicates Z: 14 9.884 1.699 0.611 0.555 0.923 0.385 CB 1.029 14 residues pruned to eliminate duplicates Z: 14 6.653 1.594 0.683 0.601 0.846 0.385 CB 0.738 14 residues pruned to eliminate duplicates Z: 29 15.769 1.818 0.534 0.637 0.893 0.607 CB 1.053 29 residues pruned to eliminate duplicates Z: 8 3.694 1.693 0.427 0.571 0.571 0.429 CB 0.944 Z: 14 9.332 1.682 0.424 0.695 0.846 0.385 CB 1.069 17 residues pruned to eliminate duplicates Z: 8 7.133 1.608 0.692 0.691 0.857 0.286 CB 0.971 8 residues pruned to eliminate duplicates Z: 19 14.931 1.636 0.852 0.773 0.889 0.389 CB 1.026 19 residues pruned to eliminate duplicates Z: 16 8.726 1.641 0.708 0.519 0.867 0.133 CB 0.909 15 residues pruned to eliminate duplicates Z: 10 4.326 1.835 0.086 0.378 0.778 0.222 CB 1.060 12 residues pruned to eliminate duplicates Z: 7 5.181 1.445 1.038 0.337 0.833 0.333 O 1.030 7 residues pruned to eliminate duplicates Z: 12 16.069 1.856 0.637 0.614 0.909 0.727 N 1.575 12 residues pruned to eliminate duplicates Z: 11 14.865 1.933 0.773 0.579 0.800 0.600 N 1.589 11 residues pruned to eliminate duplicates Z: 12 9.423 1.791 0.519 0.413 0.818 0.727 CB 1.397 12 residues pruned to eliminate duplicates Z: 8 10.883 1.993 0.372 0.651 0.857 0.714 N 1.525 8 residues pruned to eliminate duplicates Z: 15 12.288 1.783 0.398 0.482 0.857 0.714 O 1.565 15 residues pruned to eliminate duplicates Z: 13 12.448 1.755 0.543 0.637 0.833 0.750 CB 1.402 13 residues pruned to eliminate duplicates Z: 20 14.403 1.733 0.670 0.487 0.789 0.579 CB 1.465 20 residues pruned to eliminate duplicates Z: 15 17.334 1.775 0.621 0.630 1.000 0.929 N 1.425 15 residues pruned to eliminate duplicates Z: 17 11.729 1.741 0.274 0.454 0.938 0.500 O 1.478 17 residues pruned to eliminate duplicates Z: 27 10.309 1.613 0.665 0.363 0.731 0.385 CB 1.194 27 residues pruned to eliminate duplicates Z: 18 11.975 1.725 0.330 0.498 0.941 0.647 N 1.347 18 residues pruned to eliminate duplicates Z: 16 12.809 1.758 0.467 0.527 0.933 0.867 N 1.337 16 residues pruned to eliminate duplicates Z: 6 2.455 1.447 0.924 0.574 0.600 0.400 CB 0.612 Z: 10 6.338 1.575 0.586 0.798 0.889 0.778 CB 0.733 16 residues pruned to eliminate duplicates Z: 11 4.109 1.475 0.608 0.311 0.600 0.200 O 1.126 11 residues pruned to eliminate duplicates Z: 9 4.995 1.622 0.673 0.727 0.625 0.250 CB 0.849 9 residues pruned to eliminate duplicates Z: 10 7.955 1.469 0.910 0.592 0.778 0.111 CB 1.113 10 residues pruned to eliminate duplicates Z: 9 6.052 1.396 0.752 0.762 0.750 0.500 CB 0.924 9 residues pruned to eliminate duplicates Z: 10 5.199 1.416 0.571 0.775 0.667 0.556 CB 0.916 10 residues pruned to eliminate duplicates Z: 12 6.618 1.454 0.393 0.594 0.818 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 9 2.615 1.515 0.396 0.234 0.500 0.250 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 7.156 1.604 0.766 0.537 0.750 0.500 CB 1.148 Z: 7 7.332 1.453 0.965 0.804 1.000 0.667 CB 0.804 9 residues pruned to eliminate duplicates Z: 8 6.944 1.555 0.768 0.537 0.857 0.286 CB 1.075 6 residues pruned to eliminate duplicates Z: 8 11.143 1.632 1.058 0.710 1.000 0.571 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 8.177 1.630 0.745 0.659 1.000 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 8 3.308 1.570 0.455 0.336 0.714 0.000 CB 0.917 6 residues pruned to eliminate duplicates Z: 10 6.614 1.704 0.584 0.719 0.889 0.111 CB 0.754 7 residues pruned to eliminate duplicates Z: 7 7.440 1.751 0.702 0.728 1.000 0.000 CB 0.829 7 residues pruned to eliminate duplicates Z: 11 7.446 1.759 0.544 0.858 0.900 0.400 CB 0.709 17 residues pruned to eliminate duplicates Z: 12 6.816 1.633 0.764 0.805 0.818 0.273 CB 0.668 11 residues pruned to eliminate duplicates Z: 14 9.250 1.690 0.736 0.804 0.769 0.308 CB 0.872 14 residues pruned to eliminate duplicates Z: 16 8.285 1.686 0.746 0.614 0.800 0.133 CB 0.816 16 residues pruned to eliminate duplicates Z: 15 5.963 1.721 0.387 0.647 0.714 0.429 CB 0.815 15 residues pruned to eliminate duplicates Z: 8 5.980 1.743 0.258 0.544 0.857 0.571 CB 1.152 8 residues pruned to eliminate duplicates Z: 6 3.361 1.888 0.112 0.370 0.800 0.400 CB 1.028 Z: 11 8.986 1.630 0.088 0.797 1.000 0.800 CB 1.236 17 residues pruned to eliminate duplicates Z: 11 7.944 1.712 0.159 0.734 0.900 0.700 CB 1.140 11 residues pruned to eliminate duplicates Z: 10 5.492 1.699 -0.007 0.761 0.889 0.778 CB 0.968 10 residues pruned to eliminate duplicates Z: 11 3.775 1.516 0.093 0.328 0.700 0.400 N 1.242 11 residues pruned to eliminate duplicates Z: 7 3.389 1.670 0.033 0.226 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 14 9.320 1.889 0.250 0.423 0.846 0.692 CB 1.402 14 residues pruned to eliminate duplicates Z: 13 8.484 1.868 0.246 0.397 0.917 0.583 CB 1.280 13 residues pruned to eliminate duplicates Z: 18 9.029 1.779 0.421 0.458 0.824 0.471 CB 1.099 18 residues pruned to eliminate duplicates Z: 22 11.736 1.773 0.401 0.388 1.000 0.381 CB 1.161 21 residues pruned to eliminate duplicates Z: 6 4.499 1.562 0.312 0.451 1.000 0.800 CB 1.033 Z: 7 10.829 1.620 0.939 0.601 1.000 0.667 N 1.279 6 residues pruned to eliminate duplicates Z: 6 5.975 1.666 0.492 0.431 1.000 0.800 CB 1.156 6 residues pruned to eliminate duplicates Z: 13 13.049 1.803 0.751 0.556 0.833 0.667 CB 1.356 13 residues pruned to eliminate duplicates Z: 20 8.798 1.847 0.450 0.336 0.842 0.474 CB 1.071 20 residues pruned to eliminate duplicates 6 1.240 1.517 0.528 0.182 0.400 0.400 CB 0.877 ? Z: 8 5.230 1.606 0.141 0.435 1.000 0.429 CB 1.154 Z: 19 6.169 1.805 0.380 0.120 0.833 0.222 CB 1.130 18 residues pruned to eliminate duplicates Z: 12 8.389 1.583 0.512 0.822 0.909 0.364 CB 0.880 12 residues pruned to eliminate duplicates Z: 7 4.849 1.357 0.761 0.559 0.667 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 19 11.901 1.644 0.482 0.597 0.889 0.444 CB 1.180 19 residues pruned to eliminate duplicates Z: 21 17.741 1.767 0.744 0.541 0.950 0.550 CB 1.302 21 residues pruned to eliminate duplicates Z: 16 15.382 1.696 0.768 0.630 0.867 0.600 CB 1.352 16 residues pruned to eliminate duplicates Z: 17 17.047 1.741 0.730 0.641 0.938 0.500 CB 1.322 16 residues pruned to eliminate duplicates Z: 12 12.591 1.641 0.744 0.835 0.818 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 12 8.482 1.711 0.650 0.434 0.818 0.455 CB 1.186 12 residues pruned to eliminate duplicates Z: 17 14.227 1.712 0.634 0.632 0.875 0.500 CB 1.284 17 residues pruned to eliminate duplicates Z: 18 16.604 1.695 0.619 0.687 0.941 0.529 CB 1.313 18 residues pruned to eliminate duplicates Z: 16 13.594 1.697 0.535 0.605 0.933 0.533 CB 1.307 16 residues pruned to eliminate duplicates Z: 17 14.884 1.844 0.708 0.433 0.875 0.500 N 1.448 17 residues pruned to eliminate duplicates Z: 22 16.843 1.812 0.694 0.508 0.905 0.429 CB 1.313 22 residues pruned to eliminate duplicates Z: 23 11.938 1.783 0.631 0.455 0.727 0.364 CB 1.261 23 residues pruned to eliminate duplicates Z: 18 13.777 1.823 0.678 0.426 0.824 0.529 N 1.433 18 residues pruned to eliminate duplicates Z: 21 17.620 1.833 0.755 0.522 0.850 0.600 N 1.409 21 residues pruned to eliminate duplicates Z: 20 16.843 1.730 0.627 0.540 1.000 0.632 N 1.321 20 residues pruned to eliminate duplicates Z: 7 4.677 1.659 0.556 0.553 0.667 0.667 N 1.053 7 residues pruned to eliminate duplicates 438 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 6 E: 11 F: 6 G: 8 H: 11 I: 14 J: 12 K: 10 L: 10 M: 10 N: 6 O: 10 P: 11 Q: 21 R: 21 S: 30 T: 24 U: 24 V: 60 W: 10 X: 14 Y: 10 Z: 27 Z: 14 Z: 22 Z: 12 CC for partial structure against native data = 21.30 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.469, Connect. = 0.693 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.716 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.746 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.751 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.763 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.765 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.766 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3058 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 714 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.871 1.738 0.544 0.448 0.667 0.500 CB 1.414 B: 11 15.996 1.845 0.387 0.907 1.000 1.000 CB 1.405 C: 7 11.250 1.710 0.535 0.762 1.000 0.833 O 1.387 D: 10 16.688 1.855 0.421 0.876 1.000 0.889 N 1.533 10 residues pruned to eliminate duplicates E: 9 9.241 1.742 0.397 0.733 0.875 0.750 CB 1.245 9 residues pruned to eliminate duplicates F: 11 8.547 1.892 0.359 0.595 1.000 0.800 CB 0.960 G: 9 10.126 1.766 0.953 0.426 0.750 0.750 O 1.495 H: 10 8.962 1.977 0.119 0.534 1.000 0.556 CB 1.306 I: 6 12.800 1.953 0.818 0.706 1.000 0.800 CB 1.337 J: 13 18.192 1.986 0.455 0.896 1.000 0.917 CB 1.302 K: 10 13.678 1.956 0.378 0.782 1.000 0.889 CB 1.319 10 residues pruned to eliminate duplicates L: 13 5.117 1.653 0.589 0.358 0.750 0.500 CB 0.874 M: 7 8.287 1.825 0.720 0.597 0.833 0.667 CB 1.179 N: 20 8.078 1.591 0.312 0.517 0.842 0.474 CB 1.037 20 residues pruned to eliminate duplicates O: 7 5.934 1.654 0.339 0.274 1.000 0.333 CB 1.414 P: 11 9.990 1.896 0.540 0.567 1.000 0.900 CB 1.013 11 residues pruned to eliminate duplicates Q: 14 10.935 1.771 0.492 0.779 0.923 0.692 CB 0.972 R: 11 8.880 1.711 0.536 0.855 1.000 0.600 CB 0.789 8 residues pruned to eliminate duplicates S: 10 14.480 1.860 0.359 0.796 1.000 0.889 CB 1.474 11 residues pruned to eliminate duplicates T: 7 7.927 1.797 0.556 0.743 0.833 0.500 CB 1.118 U: 10 7.965 1.685 0.630 0.486 0.778 0.556 CB 1.261 10 residues pruned to eliminate duplicates V: 16 11.521 1.781 0.443 0.617 0.800 0.667 CB 1.295 W: 14 22.950 1.992 0.580 0.905 1.000 0.846 CB 1.439 13 residues pruned to eliminate duplicates X: 12 8.777 1.827 0.237 0.548 0.909 0.182 CB 1.230 Y: 8 7.970 1.858 0.654 0.573 0.714 0.571 CB 1.279 Z: 9 6.488 1.927 0.201 0.914 1.000 1.000 CB 0.701 Z: 7 18.081 1.954 0.748 0.783 1.000 0.667 O 1.684 Z: 10 9.728 1.757 0.960 0.494 0.778 0.667 N 1.217 Z: 9 11.636 1.810 0.158 0.899 1.000 0.875 CB 1.403 9 residues pruned to eliminate duplicates Z: 15 14.343 1.860 0.484 0.672 0.857 0.857 CB 1.382 16 residues pruned to eliminate duplicates Z: 11 10.806 2.008 0.683 0.635 0.800 0.600 CB 1.114 Z: 6 8.865 2.039 0.710 0.651 0.800 0.800 CB 1.234 6 residues pruned to eliminate duplicates Z: 8 7.094 1.843 0.109 0.500 1.000 0.571 N 1.311 Z: 6 2.959 1.389 0.155 0.528 0.800 0.600 CB 1.003 Z: 25 9.548 1.781 0.382 0.477 0.708 0.417 CB 1.144 25 residues pruned to eliminate duplicates Z: 23 10.432 1.783 0.332 0.374 0.773 0.545 CB 1.387 7 residues pruned to eliminate duplicates Z: 7 2.972 1.679 0.542 0.399 0.667 0.500 CB 0.783 Z: 16 4.038 1.599 0.305 0.184 0.667 0.267 CB 1.096 Z: 12 4.148 1.513 0.349 0.364 0.818 0.364 CB 0.866 Z: 6 11.271 1.982 0.634 0.804 1.000 0.600 CB 1.194 7 residues pruned to eliminate duplicates Z: 10 8.650 1.921 0.363 0.707 1.000 0.889 CB 0.912 Z: 14 19.812 2.007 0.450 0.824 1.000 0.692 CB 1.426 14 residues pruned to eliminate duplicates Z: 17 15.334 1.952 0.377 0.507 0.938 0.438 CB 1.510 18 residues pruned to eliminate duplicates Z: 18 14.022 1.826 0.311 0.594 0.941 0.588 CB 1.380 Z: 7 3.707 1.640 0.556 0.370 0.667 0.500 CB 1.022 Z: 11 10.849 1.748 0.592 0.540 0.800 0.600 CB 1.482 19 residues pruned to eliminate duplicates Z: 12 8.779 1.595 0.126 0.737 0.909 0.818 O 1.311 11 residues pruned to eliminate duplicates Z: 8 7.940 1.724 0.193 0.864 1.000 0.714 CB 1.069 Z: 10 10.035 1.746 0.502 0.854 0.889 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 11.235 1.997 0.968 0.696 0.833 0.833 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 4.414 1.804 1.160 0.667 0.800 0.800 CB 0.543 Z: 15 18.099 1.892 0.350 0.894 1.000 0.857 CB 1.359 15 residues pruned to eliminate duplicates Z: 10 6.107 1.906 0.080 0.821 1.000 1.000 CB 0.749 10 residues pruned to eliminate duplicates Z: 10 9.024 1.827 0.104 0.879 1.000 1.000 CB 1.082 Z: 6 2.318 1.638 0.695 0.406 0.600 0.400 CB 0.687 Z: 12 11.472 1.838 0.526 0.596 0.818 0.727 N 1.374 12 residues pruned to eliminate duplicates Z: 11 6.881 1.814 0.253 0.345 0.800 0.400 CB 1.416 9 residues pruned to eliminate duplicates Z: 11 8.589 1.879 0.303 0.523 0.900 0.700 CB 1.204 11 residues pruned to eliminate duplicates Z: 11 12.967 1.748 0.733 0.829 0.900 0.800 CB 1.132 9 residues pruned to eliminate duplicates Z: 10 7.002 1.851 0.629 0.424 0.667 0.556 CB 1.256 Z: 7 3.489 1.743 0.102 0.372 0.667 0.333 CB 1.276 Z: 8 10.530 1.784 0.756 0.884 1.000 0.714 CB 0.918 7 residues pruned to eliminate duplicates Z: 11 12.938 1.716 0.420 0.771 0.900 0.500 CB 1.468 Z: 7 6.103 1.739 0.130 0.841 1.000 0.833 CB 0.945 7 residues pruned to eliminate duplicates Z: 8 11.735 1.777 0.454 0.733 1.000 0.714 CB 1.392 Z: 17 12.923 1.670 0.439 0.799 0.938 0.688 CB 1.104 14 residues pruned to eliminate duplicates Z: 6 2.972 1.538 0.593 0.592 0.800 0.600 CB 0.621 6 residues pruned to eliminate duplicates Z: 6 8.776 1.693 0.524 0.744 1.000 0.800 O 1.223 Z: 6 6.640 1.566 0.489 0.785 1.000 0.800 CB 0.991 Z: 14 13.310 1.843 0.534 0.677 0.769 0.692 CB 1.442 15 residues pruned to eliminate duplicates Z: 9 7.885 1.611 0.358 0.875 1.000 0.875 CB 0.927 Z: 18 9.693 1.825 0.281 0.450 0.941 0.353 CB 1.124 12 residues pruned to eliminate duplicates Z: 9 7.187 1.605 0.363 0.801 0.750 0.750 CB 1.191 Z: 8 7.363 1.724 0.290 0.425 0.857 0.571 O 1.579 Z: 9 8.092 1.729 0.766 0.513 0.750 0.625 CB 1.233 Z: 10 6.514 1.912 0.180 0.827 0.889 0.889 CB 0.816 9 residues pruned to eliminate duplicates Z: 14 16.611 1.701 0.628 0.865 1.000 0.769 CB 1.218 11 residues pruned to eliminate duplicates Z: 18 14.225 1.793 0.401 0.743 0.882 0.647 CB 1.252 18 residues pruned to eliminate duplicates Z: 10 6.516 1.922 0.292 0.836 1.000 0.778 CB 0.655 9 residues pruned to eliminate duplicates Z: 10 6.540 1.722 0.477 0.357 0.778 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 6 3.881 1.669 0.487 0.456 0.800 0.600 CB 0.914 Z: 6 4.184 1.346 0.840 0.488 1.000 0.600 N 0.765 Z: 11 5.082 1.637 0.232 0.480 0.700 0.400 CB 1.161 Z: 11 14.878 1.769 0.258 0.860 1.000 0.900 O 1.555 11 residues pruned to eliminate duplicates Z: 6 3.116 1.689 -0.189 0.549 0.800 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 9 10.240 1.842 0.555 0.504 0.875 0.750 CB 1.438 Z: 10 7.298 1.610 0.780 0.797 0.889 0.778 CB 0.736 Z: 9 6.283 1.818 0.418 0.432 0.875 0.500 CB 1.056 15 residues pruned to eliminate duplicates Z: 6 5.185 1.661 0.739 0.847 1.000 0.600 CB 0.596 4 residues pruned to eliminate duplicates Z: 14 11.644 1.544 0.642 0.781 0.923 0.692 CB 1.077 14 residues pruned to eliminate duplicates Z: 12 5.504 1.652 0.144 0.510 0.818 0.636 CB 1.063 Z: 13 12.611 1.951 0.194 0.731 1.000 0.917 CB 1.269 13 residues pruned to eliminate duplicates Z: 11 7.501 1.664 0.944 0.334 0.800 0.500 N 1.100 Z: 7 3.515 1.503 0.704 0.453 0.500 0.500 CB 1.176 Z: 12 2.330 1.421 0.424 0.268 0.545 0.364 CB 0.830 Z: 7 4.839 1.709 0.184 0.726 0.833 0.500 CB 0.955 Z: 7 4.223 1.504 0.032 0.661 0.833 0.833 N 1.148 Z: 9 9.229 1.529 0.631 0.793 0.875 0.375 CB 1.157 9 residues pruned to eliminate duplicates Z: 8 11.953 1.887 0.411 0.727 1.000 0.571 CB 1.383 Z: 12 17.746 1.913 0.540 0.776 0.909 0.909 CB 1.567 13 residues pruned to eliminate duplicates Z: 8 3.831 1.680 0.520 0.391 0.857 0.429 CB 0.742 Z: 21 12.898 1.870 0.297 0.568 0.950 0.700 CB 1.172 21 residues pruned to eliminate duplicates Z: 9 3.299 1.583 0.528 0.226 0.750 0.625 CB 0.885 Z: 7 3.480 1.697 0.227 0.314 0.667 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 8 7.297 1.723 0.163 0.892 1.000 0.857 CB 0.989 7 residues pruned to eliminate duplicates Z: 9 3.818 1.532 -0.151 0.849 0.875 0.875 CB 0.879 9 residues pruned to eliminate duplicates Z: 10 10.501 1.763 0.736 0.848 0.778 0.778 CB 1.091 10 residues pruned to eliminate duplicates Z: 7 5.442 1.656 0.369 0.523 0.833 0.667 CB 1.150 Z: 7 3.568 1.189 0.686 0.840 1.000 0.667 CB 0.543 Z: 14 13.160 1.841 0.498 0.640 0.846 0.692 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 3.324 1.577 0.539 0.403 0.800 0.400 CB 0.848 Z: 10 6.706 1.726 0.484 0.396 0.778 0.556 CB 1.252 Z: 6 3.843 1.586 0.154 0.565 0.800 0.400 CB 1.103 Z: 13 5.924 1.691 0.275 0.532 0.833 0.417 CB 0.922 Z: 11 4.560 1.575 0.479 0.338 0.900 0.400 CB 0.820 Z: 8 6.592 1.812 0.635 0.892 1.000 0.714 CB 0.604 Z: 18 12.654 1.789 0.424 0.496 0.941 0.588 CB 1.285 18 residues pruned to eliminate duplicates Z: 16 17.581 1.866 0.502 0.746 0.933 0.600 CB 1.392 16 residues pruned to eliminate duplicates Z: 7 6.711 1.594 0.245 0.840 1.000 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 7.007 1.548 0.455 0.849 1.000 0.857 CB 0.872 6 residues pruned to eliminate duplicates Z: 12 11.845 1.703 0.088 0.876 1.000 0.818 N 1.401 12 residues pruned to eliminate duplicates Z: 11 6.185 1.897 0.203 0.473 0.800 0.400 CB 1.101 11 residues pruned to eliminate duplicates Z: 9 11.376 1.569 0.677 0.904 1.000 0.750 CB 1.089 Z: 6 2.008 1.429 0.012 0.659 0.600 0.400 CB 0.893 3 residues pruned to eliminate duplicates Z: 6 3.093 1.899 0.075 0.460 0.600 0.400 CB 1.177 Z: 13 11.124 1.884 0.331 0.423 1.000 0.417 N 1.388 16 residues pruned to eliminate duplicates Z: 14 6.926 1.837 0.160 0.491 0.769 0.538 CB 1.183 14 residues pruned to eliminate duplicates Z: 8 9.230 1.779 0.443 0.621 0.857 0.429 CB 1.414 8 residues pruned to eliminate duplicates Z: 14 20.731 1.932 0.643 0.873 1.000 0.692 CB 1.319 14 residues pruned to eliminate duplicates Z: 7 2.840 1.267 0.659 0.260 0.667 0.667 O 1.089 Z: 14 8.331 1.492 0.373 0.724 0.923 0.615 N 0.999 Z: 7 3.824 1.452 0.238 0.676 0.833 0.667 CB 0.886 Z: 20 7.247 1.569 0.201 0.486 0.789 0.368 N 1.134 11 residues pruned to eliminate duplicates Z: 12 7.080 1.629 0.481 0.444 0.909 0.455 CB 1.031 12 residues pruned to eliminate duplicates Z: 12 19.360 1.816 0.579 0.911 1.000 0.909 CB 1.443 12 residues pruned to eliminate duplicates Z: 8 6.466 1.575 0.550 0.620 0.857 0.714 CB 1.043 6 residues pruned to eliminate duplicates Z: 22 13.310 1.638 0.641 0.744 0.905 0.524 CB 0.959 16 residues pruned to eliminate duplicates Z: 11 6.704 1.658 0.315 0.492 0.700 0.500 N 1.400 11 residues pruned to eliminate duplicates Z: 7 4.503 1.488 0.253 0.719 1.000 0.833 CB 0.809 6 residues pruned to eliminate duplicates Z: 12 15.928 1.849 0.642 0.715 0.909 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 10 6.774 1.684 0.304 0.517 0.778 0.556 N 1.299 10 residues pruned to eliminate duplicates Z: 11 16.408 1.835 0.522 0.906 1.000 0.900 CB 1.321 11 residues pruned to eliminate duplicates Z: 8 2.912 1.705 0.361 0.540 0.857 0.714 CB 0.532 Z: 7 9.319 1.635 0.971 0.858 0.833 0.500 CB 1.043 7 residues pruned to eliminate duplicates Z: 12 8.407 1.619 0.399 0.557 0.909 0.455 CB 1.164 9 residues pruned to eliminate duplicates Z: 7 6.247 1.723 0.524 0.806 1.000 0.667 CB 0.744 7 residues pruned to eliminate duplicates Z: 9 3.050 1.289 0.532 0.473 0.750 0.375 CB 0.748 2 residues pruned to eliminate duplicates Z: 14 4.657 1.442 0.592 0.169 0.692 0.231 CB 1.216 Z: 7 4.828 1.431 1.153 0.672 0.833 0.333 CB 0.655 Z: 29 12.804 1.851 0.427 0.492 0.857 0.357 CB 1.077 29 residues pruned to eliminate duplicates Z: 15 5.206 1.318 0.293 0.424 0.786 0.357 CB 1.124 6 0.795 1.418 -0.026 0.380 0.800 0.400 CB 0.365 ? Z: 23 5.798 1.561 0.325 0.270 0.682 0.364 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 8.556 1.817 1.181 0.487 0.800 0.600 CB 1.223 Z: 12 4.349 1.562 0.375 0.371 0.636 0.364 N 1.102 12 residues pruned to eliminate duplicates Z: 6 3.602 1.451 0.373 0.578 0.800 0.600 CB 0.937 Z: 8 11.175 1.709 0.644 0.865 1.000 0.857 CB 1.102 Z: 14 8.759 1.345 0.557 0.825 0.846 0.615 N 1.035 10 residues pruned to eliminate duplicates Z: 7 2.310 1.606 0.672 0.264 0.500 0.500 N 0.919 7 residues pruned to eliminate duplicates Z: 10 9.080 1.764 0.394 0.639 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 5.636 1.344 0.394 0.642 1.000 0.556 CB 0.879 8 residues pruned to eliminate duplicates Z: 8 2.357 1.517 0.293 0.166 0.571 0.000 CB 1.194 Z: 7 4.398 1.850 0.754 0.430 0.667 0.500 CB 0.893 Z: 11 17.603 1.800 0.706 0.829 1.000 0.900 CB 1.363 11 residues pruned to eliminate duplicates Z: 10 5.289 1.656 0.262 0.299 0.778 0.444 N 1.357 10 residues pruned to eliminate duplicates Z: 7 6.351 1.636 0.292 0.843 1.000 1.000 CB 0.913 7 residues pruned to eliminate duplicates Z: 16 12.052 1.829 0.436 0.616 0.867 0.600 CB 1.225 16 residues pruned to eliminate duplicates Z: 9 2.650 1.358 0.172 0.352 0.750 0.750 N 0.921 Z: 7 7.321 1.442 0.483 0.897 1.000 0.833 CB 1.000 Z: 15 8.138 1.651 0.335 0.412 0.929 0.429 CB 1.164 8 residues pruned to eliminate duplicates Z: 6 5.649 1.939 0.145 0.561 0.800 0.800 CB 1.341 6 residues pruned to eliminate duplicates Z: 10 10.254 1.685 0.689 0.817 0.889 0.444 CB 1.025 10 residues pruned to eliminate duplicates Z: 9 4.309 1.636 0.153 0.402 0.750 0.500 CB 1.194 9 residues pruned to eliminate duplicates Z: 12 5.197 1.553 0.711 0.583 0.818 0.727 CB 0.665 8 residues pruned to eliminate duplicates Z: 8 4.699 1.407 0.532 0.427 0.857 0.571 C 1.036 Z: 6 2.395 1.537 0.614 0.283 0.600 0.400 CB 0.919 9 1.898 1.505 -0.059 0.294 0.625 0.250 CB 0.954 ? Z: 10 4.491 1.547 0.422 0.481 0.667 0.333 CB 1.040 9 residues pruned to eliminate duplicates Z: 19 8.045 1.752 0.595 0.479 0.778 0.556 CB 0.891 12 residues pruned to eliminate duplicates Z: 6 2.163 1.707 0.024 0.246 0.600 0.400 CB 1.237 6 residues pruned to eliminate duplicates Z: 6 2.248 1.629 0.194 0.658 1.000 0.800 CB 0.446 Z: 8 4.828 1.549 0.524 0.793 0.714 0.571 CB 0.837 8 residues pruned to eliminate duplicates Z: 6 5.064 1.181 0.876 0.643 1.000 0.800 O 0.895 Z: 8 4.633 1.821 0.124 0.870 1.000 1.000 CB 0.624 8 residues pruned to eliminate duplicates Z: 6 2.503 1.740 0.065 0.319 0.800 0.600 CB 0.921 Z: 9 3.087 1.432 0.398 0.273 0.625 0.500 N 1.128 Z: 11 18.596 1.828 0.641 0.903 1.000 0.900 O 1.398 11 residues pruned to eliminate duplicates Z: 10 10.500 1.651 0.299 0.876 1.000 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 7 4.178 1.251 0.724 0.566 0.833 0.333 O 0.890 Z: 14 9.107 1.722 0.286 0.484 0.923 0.615 CB 1.255 Z: 14 10.883 1.684 0.444 0.704 0.846 0.692 O 1.218 14 residues pruned to eliminate duplicates Z: 8 3.663 1.709 -0.019 0.299 0.857 0.571 O 1.205 6 1.488 1.542 0.019 0.264 0.600 0.200 CB 0.924 ? Z: 7 8.131 1.862 0.445 0.560 1.000 0.667 CB 1.164 Z: 10 3.781 1.583 0.176 0.310 0.778 0.333 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 2.780 1.413 0.398 0.223 0.800 0.200 N 1.088 6 1.224 1.644 -0.002 0.771 1.000 0.600 CB 0.262 ? Z: 8 10.506 1.708 0.704 0.827 0.857 0.714 CB 1.199 8 residues pruned to eliminate duplicates 6 1.686 1.203 0.333 0.313 0.600 0.600 CB 0.963 ? Z: 11 4.943 1.524 0.580 0.246 0.700 0.200 CB 1.243 Z: 10 3.393 1.590 0.546 0.173 0.556 0.222 CB 1.231 Z: 11 4.861 1.645 0.374 0.372 0.700 0.400 CB 1.113 Z: 14 4.375 1.463 0.170 0.378 0.769 0.462 CB 1.050 Z: 6 2.685 1.745 0.259 0.512 0.600 0.400 CB 0.900 Z: 6 3.529 1.510 0.428 0.744 0.800 0.400 CB 0.735 6 residues pruned to eliminate duplicates 9 1.568 1.334 0.311 0.153 0.750 0.250 CB 0.647 ? Z: 21 6.188 1.723 0.201 0.298 0.700 0.300 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 6.561 1.394 1.035 0.468 0.714 0.286 O 1.264 Z: 8 4.213 1.652 0.749 0.291 0.714 0.571 CB 0.975 Z: 6 4.296 1.795 -0.200 0.757 1.000 1.000 CB 1.064 Z: 11 6.583 1.470 0.349 0.468 0.900 0.600 O 1.205 Z: 11 2.123 1.511 0.321 0.376 0.700 0.300 CB 0.549 6 1.973 1.464 0.312 0.334 0.800 0.600 N 0.688 ? Z: 8 3.076 1.616 0.274 0.432 0.714 0.429 CB 0.848 5 residues pruned to eliminate duplicates Z: 7 3.050 1.500 0.280 0.284 0.667 0.333 CB 1.240 Z: 15 11.354 1.839 0.376 0.541 0.857 0.714 CB 1.344 23 residues pruned to eliminate duplicates Z: 7 3.812 1.377 0.919 0.548 0.833 0.667 N 0.674 Z: 11 4.281 1.781 0.135 0.289 0.900 0.600 CB 0.944 5 residues pruned to eliminate duplicates Z: 8 3.210 1.534 0.744 0.258 0.714 0.429 CB 0.837 Z: 6 2.133 1.331 0.321 0.426 0.600 0.600 CB 0.976 Z: 7 5.025 1.730 0.540 0.513 0.833 0.500 CB 0.912 6 residues pruned to eliminate duplicates Z: 8 3.854 1.314 0.806 0.359 0.714 0.286 N 1.000 Z: 6 3.716 1.542 0.230 0.299 1.000 0.600 CB 1.096 7 1.480 1.350 0.165 0.249 0.500 0.500 N 1.026 ? Z: 11 4.506 1.651 0.381 0.279 0.600 0.400 CB 1.337 Z: 6 3.558 1.490 0.273 0.559 1.000 0.400 N 0.792 Z: 8 4.270 1.576 -0.196 0.702 1.000 0.857 CB 1.061 Z: 7 4.685 1.624 0.752 0.407 0.833 0.500 CB 0.889 8 residues pruned to eliminate duplicates Z: 7 3.179 1.443 -0.006 0.464 1.000 0.833 CB 0.938 7 residues pruned to eliminate duplicates Z: 8 2.405 1.405 -0.005 0.346 0.714 0.571 N 1.077 Z: 7 4.872 1.851 0.116 0.392 0.667 0.667 CB 1.619 Z: 8 4.041 1.778 0.298 0.274 0.714 0.429 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 3.072 1.582 0.875 0.314 0.600 0.400 CB 0.948 6 residues pruned to eliminate duplicates Z: 7 5.269 1.593 0.617 0.376 0.667 0.667 N 1.430 Z: 6 2.047 1.312 0.466 0.346 0.800 0.400 N 0.703 Z: 13 2.446 1.410 0.340 0.196 0.583 0.250 CB 0.921 8 residues pruned to eliminate duplicates Z: 11 3.771 1.551 0.246 0.522 0.800 0.800 CB 0.755 11 residues pruned to eliminate duplicates Z: 23 5.257 1.443 0.528 0.295 0.636 0.409 CB 1.004 23 residues pruned to eliminate duplicates Z: 8 3.508 1.591 0.102 0.462 0.857 0.571 CB 0.917 Z: 6 4.457 1.470 0.606 0.506 0.800 0.600 N 1.050 5 residues pruned to eliminate duplicates Z: 13 3.417 1.181 0.539 0.225 0.917 0.333 CB 0.816 Z: 10 7.051 1.513 0.295 0.593 0.889 0.667 CB 1.235 8 residues pruned to eliminate duplicates Z: 6 5.033 1.511 0.669 0.743 0.800 0.400 CA 0.898 6 residues pruned to eliminate duplicates Z: 6 3.303 1.403 0.403 0.640 1.000 0.800 CB 0.658 Z: 9 3.856 1.439 0.529 0.487 0.750 0.750 CB 0.838 9 residues pruned to eliminate duplicates Z: 6 2.807 1.530 0.106 0.448 0.800 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 13 6.511 1.660 0.219 0.482 0.917 0.500 CB 1.032 13 residues pruned to eliminate duplicates Z: 9 3.386 1.488 0.337 0.408 0.875 0.375 CB 0.757 6 residues pruned to eliminate duplicates Z: 10 2.469 1.481 0.450 0.311 0.556 0.444 CB 0.850 Z: 10 5.216 1.482 0.314 0.483 1.000 0.444 CB 0.908 Z: 8 7.616 1.465 0.458 0.705 1.000 0.429 CB 1.118 Using tripeptides from previous cycle as seeds Z: 8 6.990 1.832 0.646 0.631 0.714 0.714 CB 1.084 Z: 6 2.526 1.348 0.759 0.395 0.800 0.600 CA 0.665 Z: 6 4.285 1.442 0.472 0.434 0.800 0.600 O 1.208 6 residues pruned to eliminate duplicates Z: 7 7.824 1.801 0.273 0.704 1.000 0.833 CB 1.157 7 residues pruned to eliminate duplicates Z: 9 8.336 1.739 0.622 0.646 0.875 0.750 CB 1.042 8 residues pruned to eliminate duplicates Z: 6 3.421 1.302 0.583 0.299 0.800 0.800 O 1.162 Z: 6 2.884 1.232 0.305 0.470 1.000 0.800 CA 0.827 5 residues pruned to eliminate duplicates Z: 6 2.277 1.349 0.215 0.363 1.000 1.000 CB 0.720 Z: 6 2.659 1.430 0.384 0.318 1.000 0.200 CB 0.734 Z: 6 3.272 1.238 0.698 0.310 0.800 0.600 CA 1.075 6 residues pruned to eliminate duplicates Z: 14 11.143 1.846 0.920 0.509 0.769 0.615 CB 1.123 14 residues pruned to eliminate duplicates Z: 16 10.960 1.703 0.537 0.439 0.800 0.333 O 1.439 16 residues pruned to eliminate duplicates Z: 12 8.574 1.744 0.421 0.448 0.818 0.636 O 1.345 12 residues pruned to eliminate duplicates Z: 12 11.126 1.864 0.517 0.447 0.818 0.636 O 1.531 12 residues pruned to eliminate duplicates Z: 13 13.799 1.849 0.521 0.525 0.917 0.667 N 1.508 13 residues pruned to eliminate duplicates Z: 13 17.401 1.809 0.755 0.530 1.000 0.583 O 1.536 25 residues pruned to eliminate duplicates Z: 8 4.651 1.651 0.300 0.658 0.857 0.714 CB 0.825 8 residues pruned to eliminate duplicates Z: 9 4.330 1.645 0.648 0.493 0.875 0.250 CB 0.650 9 residues pruned to eliminate duplicates Z: 8 4.903 1.703 0.361 0.546 0.857 0.143 CB 0.891 8 residues pruned to eliminate duplicates Z: 8 4.427 1.637 0.566 0.464 0.857 0.000 CB 0.790 8 residues pruned to eliminate duplicates Z: 8 7.665 1.565 0.570 0.740 0.857 0.857 CB 1.109 8 residues pruned to eliminate duplicates Z: 6 3.561 1.810 0.189 0.482 1.000 0.200 CB 0.754 6 residues pruned to eliminate duplicates Z: 11 4.424 1.713 0.454 0.454 0.800 0.400 CB 0.736 11 residues pruned to eliminate duplicates Z: 9 3.716 1.780 0.324 0.549 0.875 0.375 CB 0.607 9 residues pruned to eliminate duplicates Z: 10 7.309 1.647 0.726 0.570 0.778 0.444 CB 1.030 23 residues pruned to eliminate duplicates Z: 9 7.858 1.756 0.537 0.831 0.875 0.625 CB 0.884 10 residues pruned to eliminate duplicates Z: 9 9.028 1.726 0.695 0.813 0.875 0.625 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 9.068 1.823 0.709 0.837 1.000 0.750 CB 0.770 9 residues pruned to eliminate duplicates Z: 7 3.657 1.592 0.467 0.147 0.833 0.333 CB 1.187 Z: 10 7.791 1.518 0.599 0.751 0.778 0.778 CB 1.100 9 residues pruned to eliminate duplicates Z: 7 10.305 1.748 0.490 0.875 1.000 0.833 CB 1.176 7 residues pruned to eliminate duplicates Z: 15 5.289 1.569 0.226 0.399 0.714 0.429 CB 1.145 14 residues pruned to eliminate duplicates Z: 9 5.286 1.427 0.273 0.798 0.750 0.625 O 1.057 9 residues pruned to eliminate duplicates Z: 10 6.587 1.618 0.253 0.583 0.889 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 10 6.983 1.606 0.364 0.575 0.889 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 9 3.718 1.653 0.151 0.336 0.875 0.375 CB 0.944 9 residues pruned to eliminate duplicates 7 1.772 1.484 0.016 0.284 0.667 0.333 CB 0.918 ? Z: 11 5.292 1.729 0.156 0.464 1.000 0.600 CB 0.868 11 residues pruned to eliminate duplicates Z: 13 5.776 1.722 0.201 0.333 0.917 0.500 CB 1.056 18 residues pruned to eliminate duplicates Z: 6 6.443 1.706 0.256 0.779 0.800 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 7 6.618 1.808 0.456 0.694 0.833 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 6 7.056 1.678 0.488 0.507 1.000 0.400 CB 1.256 6 residues pruned to eliminate duplicates Z: 7 5.997 1.725 0.291 0.565 0.833 0.333 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 4.784 1.628 0.425 0.586 0.667 0.333 CB 1.163 7 residues pruned to eliminate duplicates Z: 8 8.311 1.475 0.984 0.726 0.857 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 10 10.768 1.746 0.545 0.634 0.889 0.778 N 1.320 10 residues pruned to eliminate duplicates Z: 9 12.463 1.844 0.350 0.841 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 14.340 1.845 0.521 0.791 1.000 0.750 CB 1.399 10 residues pruned to eliminate duplicates Z: 12 9.653 1.715 0.724 0.537 0.727 0.545 N 1.305 9 residues pruned to eliminate duplicates Z: 10 12.864 1.774 0.543 0.648 1.000 0.667 N 1.364 12 residues pruned to eliminate duplicates Z: 12 8.517 1.652 0.500 0.523 0.818 0.545 CB 1.238 12 residues pruned to eliminate duplicates Z: 10 13.539 1.790 0.490 0.704 1.000 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 13 5.911 1.478 0.512 0.356 0.917 0.333 N 0.973 10 residues pruned to eliminate duplicates Z: 6 5.739 1.356 0.812 0.448 1.000 0.800 N 1.102 6 residues pruned to eliminate duplicates Z: 10 9.173 1.996 0.144 0.556 0.889 0.778 CB 1.426 10 residues pruned to eliminate duplicates Z: 11 7.420 1.905 0.190 0.466 0.800 0.400 CB 1.339 10 residues pruned to eliminate duplicates Z: 7 3.826 1.543 0.248 0.730 0.833 0.667 CB 0.791 Z: 6 5.307 1.569 0.451 0.766 0.800 0.600 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 7.385 1.569 0.391 0.786 1.000 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 6.829 1.829 0.073 0.863 1.000 1.000 CB 1.141 7 residues pruned to eliminate duplicates Z: 10 8.118 1.666 0.391 0.772 0.889 0.778 CB 1.032 10 residues pruned to eliminate duplicates Z: 12 6.649 1.523 0.573 0.430 0.818 0.545 CB 1.100 11 residues pruned to eliminate duplicates Z: 10 7.793 1.613 0.306 0.839 1.000 0.667 CB 0.920 9 residues pruned to eliminate duplicates Z: 10 6.842 1.622 0.257 0.800 1.000 0.667 CB 0.861 10 residues pruned to eliminate duplicates Z: 10 7.913 1.551 0.484 0.819 1.000 0.556 CB 0.869 10 residues pruned to eliminate duplicates Z: 8 5.016 1.632 0.230 0.600 0.857 0.571 CB 1.002 8 residues pruned to eliminate duplicates Z: 8 4.286 1.664 0.170 0.550 0.714 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 8 9.794 1.823 0.689 0.704 0.857 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 12 17.670 1.797 0.587 0.895 1.000 0.909 CB 1.339 12 residues pruned to eliminate duplicates Z: 11 18.602 1.804 0.625 0.870 1.000 0.900 CB 1.465 11 residues pruned to eliminate duplicates Z: 11 18.052 1.952 0.579 0.854 1.000 1.000 CB 1.368 11 residues pruned to eliminate duplicates Z: 8 9.384 1.880 0.576 0.699 0.857 0.714 N 1.165 8 residues pruned to eliminate duplicates Z: 12 17.519 1.822 0.637 0.828 1.000 0.909 CB 1.334 12 residues pruned to eliminate duplicates Z: 11 15.639 1.803 0.614 0.799 0.900 0.700 N 1.454 11 residues pruned to eliminate duplicates Z: 12 12.569 1.689 0.389 0.727 1.000 0.909 N 1.317 12 residues pruned to eliminate duplicates Z: 13 12.271 1.728 0.627 0.620 0.917 0.667 N 1.227 13 residues pruned to eliminate duplicates Z: 13 4.351 1.597 0.284 0.220 0.833 0.500 CB 1.021 13 residues pruned to eliminate duplicates Z: 6 4.647 1.510 0.299 0.403 1.000 0.800 O 1.173 Z: 13 6.207 1.542 0.511 0.681 0.833 0.750 CB 0.781 13 residues pruned to eliminate duplicates Z: 11 7.124 1.673 0.252 0.534 0.900 0.400 CB 1.156 19 residues pruned to eliminate duplicates Z: 15 6.368 1.509 0.236 0.633 1.000 0.500 CB 0.805 15 residues pruned to eliminate duplicates Z: 11 12.740 1.691 0.448 0.826 1.000 0.600 CB 1.241 11 residues pruned to eliminate duplicates Z: 6 7.073 1.750 0.446 0.547 1.000 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 13 5.462 1.676 0.117 0.548 0.833 0.500 CB 0.965 13 residues pruned to eliminate duplicates Z: 9 5.011 1.724 0.270 0.626 0.750 0.250 CB 0.958 9 residues pruned to eliminate duplicates Z: 16 4.451 1.667 0.269 0.370 0.733 0.333 CB 0.852 16 residues pruned to eliminate duplicates Z: 12 7.665 1.707 0.701 0.467 0.909 0.273 CB 0.906 12 residues pruned to eliminate duplicates Z: 13 7.225 1.649 0.303 0.462 0.917 0.417 CB 1.100 12 residues pruned to eliminate duplicates Z: 7 4.356 1.599 0.611 0.791 0.500 0.333 CB 1.069 7 residues pruned to eliminate duplicates Z: 12 4.449 1.556 0.672 0.464 0.727 0.455 CB 0.735 9 residues pruned to eliminate duplicates Z: 10 5.043 1.484 0.597 0.490 0.889 0.444 CB 0.806 17 residues pruned to eliminate duplicates Z: 11 11.954 1.634 0.713 0.820 0.900 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 11.586 1.640 0.779 0.813 1.000 0.444 CB 1.008 10 residues pruned to eliminate duplicates Z: 11 12.492 1.639 0.828 0.815 0.900 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 10 9.046 1.632 0.635 0.848 0.889 0.333 CB 0.943 10 residues pruned to eliminate duplicates Z: 6 3.213 1.451 0.728 0.277 0.600 0.400 O 1.229 Z: 6 5.409 1.477 1.015 0.494 1.000 0.800 N 0.817 Z: 6 2.411 1.321 0.612 0.294 0.800 0.600 N 0.797 Z: 6 4.206 1.389 0.522 0.448 0.800 0.400 N 1.174 6 residues pruned to eliminate duplicates Z: 13 15.684 1.936 0.537 0.666 0.917 0.750 CB 1.424 38 residues pruned to eliminate duplicates Z: 6 2.539 1.394 0.578 0.338 0.600 0.600 O 1.026 Z: 16 12.246 1.746 0.415 0.626 0.867 0.667 O 1.313 16 residues pruned to eliminate duplicates Z: 6 5.285 1.709 0.568 0.454 0.800 0.400 CB 1.156 6 residues pruned to eliminate duplicates Z: 8 8.046 1.852 0.198 0.651 0.857 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 7 5.799 1.790 0.496 0.515 0.833 0.333 CB 1.045 Z: 14 12.975 1.680 0.548 0.874 1.000 0.615 CB 1.007 21 residues pruned to eliminate duplicates Z: 12 14.086 1.805 0.322 0.860 1.000 0.818 CB 1.309 12 residues pruned to eliminate duplicates Z: 13 16.079 1.785 0.659 0.745 1.000 0.750 CB 1.259 13 residues pruned to eliminate duplicates Z: 15 18.114 1.813 0.613 0.725 0.929 0.571 CB 1.455 16 residues pruned to eliminate duplicates Z: 13 15.312 1.776 0.342 0.863 1.000 0.750 CB 1.361 13 residues pruned to eliminate duplicates Z: 8 6.392 1.620 0.367 0.460 0.857 0.429 CB 1.325 8 residues pruned to eliminate duplicates Z: 12 12.126 1.777 0.364 0.726 0.909 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 14 12.707 1.842 0.430 0.713 0.846 0.692 CB 1.304 14 residues pruned to eliminate duplicates Z: 15 17.043 2.005 0.499 0.762 0.786 0.571 CB 1.528 15 residues pruned to eliminate duplicates Z: 14 20.880 2.003 0.510 0.911 1.000 0.923 CB 1.357 14 residues pruned to eliminate duplicates Z: 15 18.999 2.011 0.433 0.791 0.929 0.786 CB 1.470 15 residues pruned to eliminate duplicates Z: 17 14.422 1.904 0.443 0.642 0.875 0.625 CB 1.313 17 residues pruned to eliminate duplicates Z: 15 17.815 2.007 0.456 0.750 0.929 0.714 CB 1.403 15 residues pruned to eliminate duplicates Z: 14 19.324 2.037 0.397 0.858 0.923 0.769 CB 1.503 14 residues pruned to eliminate duplicates Z: 14 21.392 2.025 0.408 0.854 1.000 0.692 CB 1.536 14 residues pruned to eliminate duplicates Z: 14 22.469 2.049 0.524 0.843 1.000 0.769 CB 1.486 14 residues pruned to eliminate duplicates Z: 15 18.873 2.019 0.494 0.772 0.929 0.643 CB 1.416 15 residues pruned to eliminate duplicates Z: 20 15.861 1.861 0.446 0.686 0.947 0.474 CB 1.204 20 residues pruned to eliminate duplicates Z: 19 16.028 1.918 0.450 0.600 0.889 0.556 CB 1.388 19 residues pruned to eliminate duplicates Z: 17 15.695 1.971 0.374 0.675 0.938 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 19 11.715 1.843 0.346 0.565 0.889 0.611 CB 1.175 19 residues pruned to eliminate duplicates Z: 16 15.466 1.972 0.454 0.661 0.933 0.667 CB 1.285 16 residues pruned to eliminate duplicates Z: 6 6.414 1.591 0.176 0.799 1.000 0.400 CB 1.180 7 residues pruned to eliminate duplicates Z: 7 4.546 1.557 0.325 0.600 0.833 0.500 CB 0.982 7 residues pruned to eliminate duplicates Z: 7 4.985 1.341 0.533 0.555 1.000 0.667 CB 0.939 5 residues pruned to eliminate duplicates Z: 7 4.114 1.472 0.325 0.797 0.833 0.833 CB 0.797 7 residues pruned to eliminate duplicates Z: 7 5.506 1.529 0.241 0.815 0.833 0.833 CB 1.081 7 residues pruned to eliminate duplicates Z: 11 9.216 1.910 0.456 0.554 0.900 0.600 CB 1.104 11 residues pruned to eliminate duplicates Z: 6 4.503 1.918 0.167 0.539 1.000 0.400 CB 0.866 Z: 8 5.272 1.394 0.657 0.649 0.857 0.571 CB 0.876 Z: 8 7.267 1.454 0.953 0.542 0.857 0.571 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 8.894 1.559 0.622 0.753 0.875 0.375 CB 1.134 8 residues pruned to eliminate duplicates Z: 9 12.006 1.680 0.764 0.805 0.875 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 11 10.475 1.573 0.766 0.737 0.800 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 6 5.007 1.554 0.487 0.480 0.800 0.200 CB 1.236 5 residues pruned to eliminate duplicates Z: 9 6.989 1.539 0.466 0.749 0.875 0.500 CB 1.002 10 residues pruned to eliminate duplicates Z: 6 2.574 1.409 0.750 0.382 0.600 0.400 N 0.882 5 residues pruned to eliminate duplicates Z: 6 3.758 1.732 0.417 0.344 0.800 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 13 10.588 1.832 0.428 0.523 0.833 0.583 N 1.371 13 residues pruned to eliminate duplicates Z: 23 11.972 1.845 0.442 0.459 0.727 0.545 N 1.375 23 residues pruned to eliminate duplicates Z: 6 2.463 1.444 -0.008 0.461 1.000 0.800 N 0.800 6 residues pruned to eliminate duplicates Z: 15 7.980 1.799 0.308 0.466 0.714 0.714 N 1.313 15 residues pruned to eliminate duplicates Z: 14 10.312 1.785 0.408 0.510 0.846 0.769 CB 1.332 14 residues pruned to eliminate duplicates Z: 21 9.105 1.824 0.330 0.409 0.800 0.500 CB 1.154 14 residues pruned to eliminate duplicates Z: 14 11.063 1.965 0.426 0.722 0.923 0.769 CB 0.971 14 residues pruned to eliminate duplicates Z: 17 12.273 1.939 0.263 0.521 0.938 0.500 CB 1.309 24 residues pruned to eliminate duplicates Z: 12 11.446 1.933 0.517 0.805 1.000 0.727 CB 0.902 12 residues pruned to eliminate duplicates Z: 20 11.668 1.979 0.268 0.362 0.842 0.368 CB 1.469 20 residues pruned to eliminate duplicates Z: 40 17.218 1.885 0.401 0.523 0.872 0.590 CB 1.170 40 residues pruned to eliminate duplicates Z: 24 10.814 1.899 0.438 0.398 0.870 0.348 CB 1.057 24 residues pruned to eliminate duplicates Z: 25 15.338 1.916 0.423 0.604 0.875 0.667 CB 1.188 25 residues pruned to eliminate duplicates Z: 30 13.015 1.864 0.377 0.489 0.828 0.621 CB 1.150 30 residues pruned to eliminate duplicates Z: 24 11.565 1.908 0.455 0.481 0.783 0.391 CB 1.131 24 residues pruned to eliminate duplicates Z: 26 14.031 1.938 0.364 0.598 0.920 0.720 CB 1.051 26 residues pruned to eliminate duplicates Z: 28 13.406 1.815 0.422 0.581 0.852 0.481 CB 1.085 28 residues pruned to eliminate duplicates Z: 13 7.594 1.621 0.802 0.682 0.750 0.500 CB 0.846 13 residues pruned to eliminate duplicates Z: 17 10.210 1.643 0.649 0.693 0.875 0.500 CB 0.902 17 residues pruned to eliminate duplicates Z: 30 15.293 1.874 0.485 0.563 0.897 0.517 CB 1.070 30 residues pruned to eliminate duplicates Z: 10 6.068 1.769 0.474 0.605 0.778 0.444 CB 0.902 10 residues pruned to eliminate duplicates Z: 30 14.531 1.784 0.456 0.482 0.828 0.345 CB 1.279 30 residues pruned to eliminate duplicates Z: 6 3.492 1.529 0.771 0.471 0.800 0.200 CB 0.742 6 residues pruned to eliminate duplicates Z: 6 3.132 1.585 0.784 0.420 0.800 0.200 CB 0.673 6 residues pruned to eliminate duplicates Z: 9 3.616 1.663 0.145 0.385 0.625 0.125 CB 1.213 Z: 25 16.345 1.710 0.424 0.793 0.958 0.708 CB 1.105 34 residues pruned to eliminate duplicates Z: 10 9.617 1.595 0.916 0.748 0.778 0.333 CB 1.081 10 residues pruned to eliminate duplicates Z: 25 12.137 1.690 0.430 0.783 0.792 0.542 CB 1.009 25 residues pruned to eliminate duplicates Z: 13 4.042 1.547 0.490 0.229 0.583 0.417 CB 1.191 13 residues pruned to eliminate duplicates Z: 6 4.146 1.392 0.401 0.437 1.000 0.200 O 1.015 Z: 9 5.684 1.360 0.299 0.612 0.875 0.625 CA 1.170 Z: 8 8.605 1.699 0.363 0.761 1.000 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 11 6.542 1.585 0.335 0.607 0.800 0.500 N 1.105 11 residues pruned to eliminate duplicates Z: 22 14.175 1.726 0.516 0.487 0.905 0.476 CB 1.324 28 residues pruned to eliminate duplicates Z: 9 10.764 1.583 0.692 0.798 1.000 0.375 N 1.095 9 residues pruned to eliminate duplicates Z: 8 4.805 1.461 0.701 0.319 0.857 0.143 N 1.040 8 residues pruned to eliminate duplicates Z: 15 3.282 1.413 0.481 0.443 0.714 0.357 CB 0.623 15 residues pruned to eliminate duplicates Z: 16 7.999 1.401 0.716 0.501 0.800 0.467 CB 1.074 13 residues pruned to eliminate duplicates Z: 13 10.127 1.434 0.628 0.828 0.917 0.833 CB 1.028 13 residues pruned to eliminate duplicates Z: 11 8.463 1.630 0.602 0.553 0.900 0.700 CB 1.081 7 residues pruned to eliminate duplicates Z: 7 10.647 1.662 0.861 0.876 1.000 0.667 CB 1.021 7 residues pruned to eliminate duplicates Z: 10 4.421 1.601 0.586 0.370 0.667 0.444 CB 1.000 10 residues pruned to eliminate duplicates Z: 8 7.804 1.660 0.642 0.719 1.000 0.571 CB 0.887 8 residues pruned to eliminate duplicates Z: 9 5.478 1.612 0.585 0.509 0.875 0.625 CB 0.858 9 residues pruned to eliminate duplicates Z: 7 2.629 1.588 0.562 0.432 0.500 0.000 N 0.929 7 residues pruned to eliminate duplicates Z: 6 2.296 1.515 0.226 0.209 0.800 0.400 CB 0.975 5 residues pruned to eliminate duplicates Z: 10 7.075 1.699 0.551 0.805 0.889 0.444 CB 0.771 8 residues pruned to eliminate duplicates Z: 12 6.929 1.516 0.426 0.804 0.909 0.636 CB 0.815 12 residues pruned to eliminate duplicates Z: 8 6.811 1.772 0.461 0.804 1.000 0.714 CB 0.762 8 residues pruned to eliminate duplicates Z: 14 5.910 1.706 0.384 0.383 0.769 0.538 CB 1.022 14 residues pruned to eliminate duplicates Z: 13 7.991 1.642 0.555 0.580 0.833 0.417 CB 1.004 13 residues pruned to eliminate duplicates Z: 12 3.916 1.668 0.550 0.434 0.455 0.182 CB 1.076 12 residues pruned to eliminate duplicates Z: 13 5.589 1.620 0.268 0.375 0.750 0.417 CB 1.196 13 residues pruned to eliminate duplicates Z: 10 8.247 1.747 0.368 0.508 0.889 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 16 5.569 1.708 0.132 0.356 0.800 0.400 CB 1.086 16 residues pruned to eliminate duplicates Z: 13 6.218 1.773 0.188 0.265 0.833 0.500 N 1.336 13 residues pruned to eliminate duplicates Z: 13 4.670 1.771 0.320 0.316 0.667 0.333 CB 1.060 13 residues pruned to eliminate duplicates Z: 8 3.961 1.784 0.143 0.133 1.000 0.286 CB 1.161 8 residues pruned to eliminate duplicates Z: 13 11.354 1.950 0.298 0.450 0.917 0.333 CB 1.487 13 residues pruned to eliminate duplicates Z: 11 4.051 1.802 -0.113 0.202 0.900 0.400 CB 1.268 11 residues pruned to eliminate duplicates Z: 16 7.212 1.909 -0.039 0.351 0.867 0.333 CB 1.376 16 residues pruned to eliminate duplicates Z: 19 10.666 1.671 0.553 0.408 0.833 0.333 N 1.281 19 residues pruned to eliminate duplicates Z: 17 9.235 1.818 0.149 0.489 0.812 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 13 6.880 1.860 0.106 0.559 0.750 0.333 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 6.039 1.409 1.015 0.372 1.000 0.400 C 1.091 6 residues pruned to eliminate duplicates Z: 12 7.679 1.826 0.408 0.523 0.909 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 13 7.147 1.802 0.195 0.463 0.833 0.750 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 9.240 1.797 0.393 0.553 1.000 0.800 CB 1.108 11 residues pruned to eliminate duplicates Z: 14 10.373 1.654 0.652 0.497 0.923 0.615 CB 1.144 11 residues pruned to eliminate duplicates Z: 11 12.006 1.693 0.843 0.887 1.000 0.800 CB 0.877 11 residues pruned to eliminate duplicates Z: 20 7.070 1.672 0.208 0.400 0.789 0.316 CB 1.130 32 residues pruned to eliminate duplicates Z: 25 15.513 1.813 0.655 0.511 0.792 0.500 CB 1.318 27 residues pruned to eliminate duplicates Z: 10 12.682 1.709 0.941 0.845 0.889 0.556 CB 1.066 12 residues pruned to eliminate duplicates Z: 11 12.492 1.718 0.712 0.804 1.000 0.800 CB 1.030 10 residues pruned to eliminate duplicates Z: 11 10.553 1.703 0.585 0.795 0.900 0.700 CB 1.060 11 residues pruned to eliminate duplicates Z: 21 16.244 1.781 0.741 0.524 0.850 0.600 CB 1.346 24 residues pruned to eliminate duplicates Z: 10 10.789 1.728 0.422 0.804 1.000 0.667 CB 1.122 10 residues pruned to eliminate duplicates Z: 20 20.530 1.838 0.601 0.597 1.000 0.684 CB 1.459 20 residues pruned to eliminate duplicates Z: 17 12.127 1.801 0.635 0.549 0.750 0.500 CB 1.310 17 residues pruned to eliminate duplicates Z: 21 17.510 1.861 0.541 0.554 0.950 0.750 CB 1.364 21 residues pruned to eliminate duplicates Z: 7 7.151 1.346 1.142 0.420 1.000 0.333 CA 1.100 13 residues pruned to eliminate duplicates Z: 24 16.740 1.845 0.665 0.464 0.826 0.391 N 1.428 24 residues pruned to eliminate duplicates Z: 24 14.742 1.825 0.394 0.475 0.870 0.565 CB 1.425 24 residues pruned to eliminate duplicates Z: 19 13.834 1.843 0.597 0.513 0.833 0.556 N 1.312 19 residues pruned to eliminate duplicates Z: 20 21.870 1.872 0.675 0.582 1.000 0.579 CB 1.479 21 residues pruned to eliminate duplicates Z: 6 4.644 1.541 0.842 0.513 0.800 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 16 9.207 1.733 0.552 0.384 0.800 0.467 CB 1.250 7 residues pruned to eliminate duplicates 410 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 15 D: 6 E: 8 F: 8 G: 9 H: 6 I: 6 J: 7 K: 11 L: 6 M: 12 N: 10 O: 6 P: 10 Q: 12 R: 20 S: 14 T: 13 U: 23 V: 10 W: 9 X: 58 Y: 28 Z: 12 Z: 26 Z: 14 Z: 21 Z: 8 Z: 7 CC for partial structure against native data = 20.15 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.473, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.713 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.748 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.764 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.765 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3070 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 710 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.393 1.859 0.542 0.499 1.000 0.714 CB 1.371 B: 13 11.387 1.813 0.484 0.527 0.833 0.583 CB 1.427 C: 10 9.120 1.775 0.376 0.785 0.667 0.667 O 1.453 D: 7 5.314 1.932 0.397 0.418 0.833 0.500 CB 1.051 E: 6 10.489 1.828 0.379 0.785 1.000 0.400 C 1.448 F: 18 9.576 1.825 0.272 0.391 0.882 0.235 CB 1.273 G: 13 12.578 1.675 0.251 0.767 1.000 0.667 CB 1.367 H: 15 19.382 1.982 0.385 0.861 1.000 0.857 CB 1.386 I: 13 10.137 1.742 0.549 0.437 0.833 0.417 CB 1.389 J: 12 13.595 1.907 0.594 0.780 0.818 0.727 CB 1.288 K: 13 8.216 1.851 0.434 0.545 0.750 0.667 CB 1.140 L: 6 8.944 1.965 0.248 0.812 1.000 1.000 CB 1.243 9 residues pruned to eliminate duplicates M: 8 5.276 1.781 0.141 0.543 0.857 0.714 CB 1.098 N: 14 8.861 1.806 0.544 0.494 0.692 0.615 CB 1.281 14 residues pruned to eliminate duplicates O: 10 9.225 1.875 0.497 0.627 1.000 0.889 CB 0.972 P: 10 7.420 2.044 0.124 0.547 1.000 0.556 CB 1.029 10 residues pruned to eliminate duplicates Q: 21 17.146 1.856 0.705 0.547 0.900 0.600 CB 1.286 R: 15 10.440 1.911 0.271 0.439 0.857 0.429 CB 1.427 16 residues pruned to eliminate duplicates S: 17 11.501 1.763 0.426 0.776 0.875 0.688 CB 1.025 12 residues pruned to eliminate duplicates T: 6 10.728 2.044 0.607 0.674 0.800 0.800 N 1.556 U: 15 12.445 1.831 0.319 0.693 0.929 0.929 CB 1.243 15 residues pruned to eliminate duplicates V: 14 18.644 2.078 0.397 0.794 0.923 0.769 CB 1.491 15 residues pruned to eliminate duplicates W: 10 4.583 1.599 0.409 0.270 0.778 0.333 CB 1.132 X: 20 12.010 1.847 0.356 0.442 0.842 0.421 CB 1.387 15 residues pruned to eliminate duplicates Y: 15 12.800 1.915 0.392 0.754 0.786 0.643 CB 1.303 14 residues pruned to eliminate duplicates Z: 8 11.361 1.931 1.009 0.502 0.714 0.714 CB 1.547 8 residues pruned to eliminate duplicates Z: 11 11.812 1.922 0.705 0.599 1.000 1.000 CB 1.037 7 residues pruned to eliminate duplicates Z: 7 8.554 1.772 0.863 0.743 1.000 0.833 CB 0.851 Z: 7 7.656 1.770 0.381 0.790 0.833 0.833 N 1.190 5 residues pruned to eliminate duplicates Z: 12 6.933 1.831 0.233 0.882 1.000 0.909 CB 0.670 Z: 13 20.984 2.108 0.328 0.911 1.000 1.000 CB 1.533 14 residues pruned to eliminate duplicates Z: 8 5.195 1.621 0.651 0.500 0.714 0.571 N 1.027 Z: 11 8.698 1.746 0.487 0.644 0.900 0.800 CB 1.029 11 residues pruned to eliminate duplicates Z: 14 6.097 1.568 0.636 0.370 0.769 0.538 CB 0.985 Z: 14 6.327 1.757 0.702 0.339 0.615 0.462 N 1.136 7 residues pruned to eliminate duplicates Z: 17 11.921 1.931 0.347 0.425 0.812 0.625 N 1.525 7 residues pruned to eliminate duplicates Z: 11 11.712 1.642 0.661 0.886 1.000 0.900 CB 0.979 11 residues pruned to eliminate duplicates Z: 15 10.218 1.721 0.368 0.519 0.857 0.643 CB 1.328 16 residues pruned to eliminate duplicates Z: 7 8.925 1.963 0.650 0.568 0.667 0.667 N 1.581 7 residues pruned to eliminate duplicates Z: 10 8.108 1.831 0.655 0.527 0.778 0.778 CB 1.117 9 residues pruned to eliminate duplicates Z: 10 7.125 2.005 0.298 0.338 0.778 0.444 CB 1.401 Z: 22 15.503 1.721 0.322 0.791 0.952 0.571 CB 1.209 17 residues pruned to eliminate duplicates Z: 9 7.410 1.748 0.510 0.420 0.750 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 9 13.275 1.665 0.543 0.799 1.000 0.750 CA 1.407 8 residues pruned to eliminate duplicates Z: 20 13.232 1.783 0.530 0.508 0.947 0.632 CB 1.165 20 residues pruned to eliminate duplicates Z: 6 5.668 2.071 -0.306 0.843 1.000 0.600 CB 1.314 Z: 11 8.156 1.711 0.552 0.813 0.800 0.800 CB 0.924 Z: 8 10.283 1.766 0.379 0.875 1.000 0.714 CB 1.161 Z: 7 6.427 1.607 0.406 0.550 0.833 0.333 O 1.326 Z: 9 7.883 1.768 0.468 0.567 0.750 0.375 CB 1.342 11 residues pruned to eliminate duplicates Z: 8 6.187 1.855 0.113 0.643 1.000 0.714 CB 0.992 5 residues pruned to eliminate duplicates Z: 6 2.340 1.559 0.402 0.331 0.600 0.400 CB 0.960 Z: 12 9.205 1.782 0.392 0.513 0.727 0.727 CB 1.519 12 residues pruned to eliminate duplicates Z: 9 2.477 1.459 0.199 0.284 0.750 0.500 CB 0.851 Z: 6 4.317 1.659 -0.007 0.745 1.000 0.600 CB 0.942 Z: 9 3.428 1.572 0.264 0.221 0.625 0.375 N 1.353 Z: 10 5.179 1.936 0.067 0.297 0.778 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 4.059 1.584 0.760 0.280 0.600 0.400 N 1.391 Z: 17 15.571 1.797 0.399 0.806 1.000 0.750 CB 1.185 17 residues pruned to eliminate duplicates Z: 7 8.542 2.077 0.821 0.383 0.833 0.333 CB 1.253 Z: 7 5.593 1.520 0.327 0.789 1.000 0.667 CB 0.879 Z: 9 7.743 1.778 0.598 0.394 0.750 0.500 O 1.437 Z: 6 4.977 1.755 0.138 0.733 1.000 1.000 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 3.529 1.719 0.141 0.494 0.800 0.400 CB 1.012 Z: 18 12.030 1.862 0.498 0.533 0.824 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 7 4.801 1.690 0.744 0.561 1.000 0.500 CB 0.627 Z: 9 5.910 1.573 0.981 0.336 1.000 0.500 CB 0.802 Z: 6 5.342 1.459 0.396 0.764 1.000 0.800 O 0.928 6 residues pruned to eliminate duplicates Z: 7 7.533 1.820 0.229 0.886 1.000 0.833 CB 0.992 6 residues pruned to eliminate duplicates Z: 8 9.319 1.859 0.232 0.849 0.857 0.857 CA 1.329 8 residues pruned to eliminate duplicates Z: 7 3.099 1.692 0.129 0.203 0.833 0.333 CB 1.130 Z: 10 4.713 1.658 0.380 0.452 0.778 0.333 CB 0.927 10 residues pruned to eliminate duplicates Z: 6 5.172 1.737 0.767 0.737 0.600 0.600 O 1.016 6 residues pruned to eliminate duplicates Z: 12 9.846 1.810 0.285 0.584 0.818 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 12 18.673 1.915 0.491 0.864 1.000 0.818 CB 1.446 10 residues pruned to eliminate duplicates Z: 8 5.710 1.685 0.135 0.641 1.000 0.714 CB 0.989 Z: 7 7.264 1.708 0.423 0.876 1.000 0.667 N 0.887 Z: 6 5.206 1.655 0.079 0.835 1.000 0.600 CB 0.976 Z: 17 8.539 1.750 0.400 0.423 0.875 0.562 CB 1.079 16 residues pruned to eliminate duplicates Z: 12 8.188 1.620 0.655 0.813 1.000 0.727 CB 0.701 12 residues pruned to eliminate duplicates 6 1.949 1.409 -0.023 0.388 0.600 0.400 CB 1.189 ? Z: 13 6.783 1.829 -0.124 0.619 0.917 0.750 CB 1.192 Z: 14 21.235 2.057 0.288 0.897 1.000 0.846 CB 1.592 14 residues pruned to eliminate duplicates Z: 14 19.901 2.051 0.448 0.852 0.923 0.846 CB 1.489 14 residues pruned to eliminate duplicates Z: 11 8.695 1.960 0.536 0.822 1.000 0.800 CB 0.691 12 residues pruned to eliminate duplicates Z: 11 10.280 1.759 0.419 0.804 0.900 0.700 CB 1.110 11 residues pruned to eliminate duplicates Z: 7 5.489 1.485 0.122 0.788 1.000 0.833 N 1.044 7 residues pruned to eliminate duplicates Z: 10 12.509 1.966 0.454 0.636 0.889 0.667 CB 1.445 9 residues pruned to eliminate duplicates Z: 14 3.153 1.567 0.099 0.156 0.692 0.308 CB 1.119 14 residues pruned to eliminate duplicates Z: 6 2.376 1.544 -0.221 0.564 1.000 0.600 CB 0.830 Z: 24 9.069 1.688 0.219 0.373 0.783 0.522 CB 1.345 23 residues pruned to eliminate duplicates Z: 7 3.724 1.880 0.255 0.803 1.000 0.833 CB 0.495 6 residues pruned to eliminate duplicates Z: 7 4.719 1.694 0.589 0.339 0.833 0.667 CB 1.024 Z: 8 3.363 1.591 0.393 0.239 0.714 0.571 N 1.086 Z: 13 8.096 1.766 0.212 0.729 0.917 0.583 CB 0.970 13 residues pruned to eliminate duplicates Z: 6 3.242 1.442 0.301 0.291 0.800 0.600 CB 1.221 Z: 8 10.994 1.743 0.569 0.794 0.857 0.429 CB 1.370 5 residues pruned to eliminate duplicates Z: 6 3.965 1.808 0.011 0.804 0.800 0.800 CB 0.930 6 residues pruned to eliminate duplicates Z: 7 5.924 1.652 -0.004 0.835 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 5.419 1.444 0.366 0.472 0.857 0.571 O 1.246 Z: 9 9.011 1.658 0.237 0.717 1.000 0.500 CB 1.277 8 residues pruned to eliminate duplicates Z: 14 21.577 2.040 0.505 0.872 1.000 0.846 CB 1.421 13 residues pruned to eliminate duplicates Z: 10 9.826 1.724 0.379 0.605 0.889 0.667 N 1.403 Z: 11 14.857 2.017 0.505 0.688 1.000 0.900 CB 1.303 17 residues pruned to eliminate duplicates Z: 13 7.840 1.669 0.116 0.513 0.917 0.500 CB 1.309 13 residues pruned to eliminate duplicates Z: 8 2.727 1.454 0.353 0.247 0.857 0.429 CB 0.818 Z: 7 3.948 1.589 0.408 0.571 0.833 0.500 CB 0.808 Z: 12 9.790 1.674 0.572 0.845 1.000 0.818 CB 0.834 12 residues pruned to eliminate duplicates Z: 8 4.334 1.803 0.288 0.450 0.857 0.571 CB 0.866 Z: 14 12.148 1.667 0.585 0.684 0.923 0.615 CB 1.167 14 residues pruned to eliminate duplicates 6 1.914 1.667 -0.022 0.294 0.600 0.400 CB 1.103 ? Z: 10 5.967 1.589 0.540 0.402 0.778 0.333 CB 1.158 Z: 6 3.844 1.490 0.454 0.819 1.000 1.000 CB 0.602 6 residues pruned to eliminate duplicates Z: 9 11.057 1.972 0.292 0.624 1.000 0.875 CB 1.364 Z: 11 6.522 1.662 0.094 0.514 0.800 0.600 CB 1.397 Z: 6 4.501 1.869 0.197 0.519 1.000 0.800 CB 0.883 6 residues pruned to eliminate duplicates Z: 6 3.916 1.589 0.254 0.346 1.000 0.600 CB 1.040 Z: 8 4.279 1.607 0.189 0.462 0.857 0.429 CB 1.027 Z: 6 4.245 1.333 0.745 0.659 0.800 0.800 N 0.880 Z: 7 4.399 1.548 0.200 0.213 1.000 0.333 O 1.357 Z: 15 13.598 1.797 0.560 0.671 0.857 0.714 CB 1.292 15 residues pruned to eliminate duplicates Z: 10 6.802 1.636 0.388 0.420 0.778 0.556 CB 1.395 10 residues pruned to eliminate duplicates Z: 10 9.637 1.806 0.261 0.812 1.000 0.778 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 2.457 1.585 0.023 0.638 0.800 0.400 CB 0.744 Z: 10 7.514 1.660 0.611 0.747 1.000 0.667 CB 0.751 9 residues pruned to eliminate duplicates Z: 7 12.232 1.722 0.989 0.888 1.000 0.833 CB 1.050 Z: 7 7.283 1.554 0.867 0.877 1.000 0.500 CB 0.744 Z: 12 4.917 1.672 0.073 0.295 0.818 0.091 CB 1.271 4 residues pruned to eliminate duplicates Z: 8 4.541 1.968 0.168 0.563 0.857 0.571 CB 0.820 8 residues pruned to eliminate duplicates Z: 11 11.212 1.621 0.624 0.677 0.900 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 8 5.091 1.407 0.347 0.748 1.000 0.571 CB 0.813 Z: 7 4.375 1.567 0.156 0.411 0.833 0.667 CB 1.298 8 residues pruned to eliminate duplicates Z: 8 4.631 1.727 0.362 0.271 0.857 0.286 CB 1.127 Z: 10 4.406 1.545 0.348 0.486 0.778 0.444 CB 0.919 Z: 7 4.874 1.518 0.361 0.778 0.667 0.500 O 1.130 Z: 19 16.550 1.863 0.592 0.558 0.944 0.722 CB 1.316 19 residues pruned to eliminate duplicates Z: 6 3.419 1.624 -0.030 0.798 0.800 0.600 CB 0.935 Z: 6 4.116 1.620 0.964 0.837 0.600 0.600 CB 0.721 Z: 10 4.827 1.852 -0.242 0.640 0.889 0.778 CB 1.131 Z: 6 2.299 1.723 -0.051 0.439 0.600 0.400 CB 1.117 Z: 8 10.284 1.616 0.452 0.832 1.000 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 7 6.337 1.606 0.450 0.789 0.833 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 6 4.431 1.638 0.178 0.486 1.000 0.600 CB 1.042 8 residues pruned to eliminate duplicates Z: 8 2.359 1.341 0.289 0.363 0.714 0.571 CB 0.837 Z: 7 3.440 1.532 0.136 0.641 0.833 0.667 N 0.849 Z: 8 3.499 1.621 0.295 0.843 0.857 0.714 CB 0.547 Z: 8 6.779 1.590 0.320 0.860 1.000 0.857 CB 0.898 8 residues pruned to eliminate duplicates Z: 7 4.002 1.721 0.394 0.410 0.667 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 14 9.068 1.850 0.501 0.505 0.923 0.538 CB 0.976 13 residues pruned to eliminate duplicates Z: 9 10.334 1.796 0.356 0.863 1.000 1.000 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 4.349 1.652 0.638 0.565 0.750 0.500 CB 0.712 Z: 10 13.089 1.650 0.591 0.839 1.000 1.000 CB 1.241 16 residues pruned to eliminate duplicates Z: 17 8.712 1.774 0.487 0.413 0.875 0.688 CB 1.034 17 residues pruned to eliminate duplicates Z: 11 5.214 1.323 0.458 0.733 0.900 0.700 CB 0.770 Z: 7 2.267 1.334 -0.039 0.384 0.833 0.333 N 0.980 Z: 14 5.472 1.521 0.215 0.453 1.000 0.538 CB 0.862 Z: 11 10.744 1.735 0.597 0.803 1.000 0.900 CB 0.941 11 residues pruned to eliminate duplicates Z: 8 2.729 1.665 0.392 0.211 0.571 0.429 CB 1.095 8 residues pruned to eliminate duplicates Z: 7 4.762 1.512 0.315 0.549 0.833 0.500 CB 1.118 Z: 6 3.929 1.566 -0.187 0.801 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 8 7.087 1.436 0.569 0.703 1.000 0.571 CB 0.988 7 residues pruned to eliminate duplicates Z: 17 8.541 1.625 0.271 0.438 0.938 0.500 N 1.176 Z: 13 16.525 1.969 0.677 0.635 0.917 0.750 CB 1.389 18 residues pruned to eliminate duplicates Z: 6 4.699 1.637 0.227 0.776 0.800 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 12 7.300 1.534 0.576 0.569 0.909 0.545 CB 0.937 12 residues pruned to eliminate duplicates Z: 9 5.810 1.597 0.429 0.460 0.750 0.500 N 1.250 9 residues pruned to eliminate duplicates Z: 14 17.621 2.003 0.298 0.890 1.000 0.769 CB 1.353 14 residues pruned to eliminate duplicates Z: 7 6.300 1.761 -0.018 0.808 1.000 0.833 CB 1.138 Z: 10 10.015 1.947 0.463 0.578 1.000 0.556 CB 1.088 10 residues pruned to eliminate duplicates Z: 8 8.464 1.746 0.694 0.802 0.857 0.571 N 0.969 13 residues pruned to eliminate duplicates Z: 6 2.809 1.323 0.246 0.435 1.000 0.600 CB 0.816 Z: 8 5.253 1.821 0.364 0.554 0.714 0.571 CB 1.062 Z: 18 10.764 1.883 0.162 0.422 0.941 0.588 CB 1.375 28 residues pruned to eliminate duplicates Z: 15 7.526 1.740 0.636 0.369 0.643 0.357 CB 1.265 10 residues pruned to eliminate duplicates Z: 8 4.948 1.375 0.385 0.849 1.000 0.571 CB 0.728 5 residues pruned to eliminate duplicates Z: 8 5.496 1.553 0.365 0.839 1.000 0.857 CB 0.732 8 residues pruned to eliminate duplicates 6 1.167 1.406 0.001 0.317 0.800 0.800 CB 0.567 ? Z: 20 14.068 1.769 0.538 0.455 0.895 0.579 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 2.356 1.730 0.511 0.473 0.600 0.600 CB 0.690 6 residues pruned to eliminate duplicates Z: 6 3.913 1.232 0.502 0.751 1.000 0.800 N 0.756 Z: 14 7.556 1.667 0.404 0.426 0.846 0.692 CB 1.143 14 residues pruned to eliminate duplicates Z: 11 6.357 1.557 0.720 0.369 0.700 0.300 N 1.234 Z: 6 4.371 1.715 0.451 0.371 0.800 0.600 CB 1.127 Z: 9 14.825 1.850 0.584 0.858 1.000 0.750 CB 1.316 9 residues pruned to eliminate duplicates 6 0.678 1.499 0.662 0.299 0.600 0.400 CB 0.254 ? Z: 10 8.280 1.875 0.393 0.582 0.889 0.778 CB 1.099 Z: 10 6.686 1.811 0.202 0.595 0.667 0.667 CB 1.402 10 residues pruned to eliminate duplicates Z: 6 2.051 1.642 0.085 0.361 0.600 0.400 CB 0.996 Z: 12 2.964 1.735 -0.161 0.386 0.727 0.545 CB 0.953 Z: 15 14.646 1.942 0.453 0.570 0.929 0.714 CB 1.396 15 residues pruned to eliminate duplicates Z: 6 4.711 1.486 0.146 0.680 1.000 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 8 4.987 1.657 -0.029 0.686 1.000 0.571 N 0.988 8 residues pruned to eliminate duplicates Z: 13 6.345 1.597 0.454 0.409 0.750 0.417 CB 1.157 Z: 6 3.140 1.448 0.438 0.785 1.000 0.800 CB 0.525 Z: 7 3.044 1.547 0.538 0.381 0.833 0.333 CB 0.711 Z: 7 2.734 1.320 0.292 0.384 0.833 0.333 N 0.888 Z: 13 11.841 1.794 0.528 0.536 0.833 0.750 CB 1.444 14 residues pruned to eliminate duplicates Z: 10 5.690 1.666 1.225 0.381 0.667 0.556 CB 0.872 Z: 14 12.841 1.866 0.602 0.564 0.923 0.615 CB 1.213 14 residues pruned to eliminate duplicates Z: 7 2.975 1.540 0.317 0.288 0.667 0.333 N 1.140 6 1.346 1.174 0.346 0.202 0.800 0.200 CB 0.679 ? Z: 6 6.805 1.765 0.551 0.817 1.000 0.800 CB 0.844 4 residues pruned to eliminate duplicates Z: 6 2.471 1.818 0.274 0.263 0.600 0.400 CB 1.042 3 residues pruned to eliminate duplicates 6 1.469 1.380 0.242 0.364 0.400 0.400 O 1.110 ? Z: 6 3.056 1.302 0.575 0.403 0.800 0.600 CA 0.922 6 1.737 1.170 0.409 0.390 0.800 0.600 N 0.663 ? Z: 9 3.844 1.482 0.820 0.257 0.625 0.375 CB 1.066 Z: 7 2.717 1.586 0.062 0.558 0.833 0.333 CB 0.746 Z: 12 11.447 1.750 0.305 0.541 0.909 0.727 O 1.597 12 residues pruned to eliminate duplicates Z: 9 5.773 1.555 0.378 0.415 0.875 0.500 O 1.189 10 residues pruned to eliminate duplicates Z: 7 3.881 1.729 0.201 0.395 0.667 0.667 CB 1.279 Z: 7 5.681 1.461 0.441 0.850 1.000 0.833 CB 0.816 10 residues pruned to eliminate duplicates Z: 8 2.012 1.387 0.543 0.213 0.571 0.286 CB 0.872 Z: 10 9.837 1.749 0.569 0.796 0.889 0.667 N 1.038 10 residues pruned to eliminate duplicates Z: 15 7.765 1.567 0.543 0.376 0.857 0.357 CB 1.143 12 residues pruned to eliminate duplicates Z: 7 4.779 1.932 0.009 0.383 0.833 0.500 CB 1.359 6 residues pruned to eliminate duplicates Z: 6 3.630 1.447 0.342 0.565 1.000 0.600 CB 0.784 Z: 28 11.943 1.845 0.225 0.488 0.852 0.481 CB 1.208 28 residues pruned to eliminate duplicates Z: 16 8.181 1.658 0.383 0.557 0.867 0.467 CB 1.006 15 residues pruned to eliminate duplicates Z: 16 5.060 1.565 0.763 0.349 0.600 0.467 CB 0.929 16 residues pruned to eliminate duplicates Z: 6 6.114 1.577 0.459 0.782 1.000 0.800 CB 0.927 6 residues pruned to eliminate duplicates Z: 10 5.111 1.561 0.369 0.282 0.778 0.333 CB 1.311 6 residues pruned to eliminate duplicates Z: 11 11.585 1.848 0.532 0.514 0.900 0.500 CB 1.418 11 residues pruned to eliminate duplicates Z: 8 2.994 1.306 0.402 0.384 1.000 0.571 CB 0.699 Z: 7 2.533 1.208 0.115 0.617 1.000 0.500 N 0.688 Z: 7 4.332 1.461 0.536 0.428 1.000 0.333 CB 0.849 Z: 10 6.022 1.662 0.347 0.584 0.889 0.778 CB 0.930 10 residues pruned to eliminate duplicates Z: 11 5.029 1.856 0.157 0.249 0.800 0.300 CB 1.237 Z: 6 4.145 1.610 0.482 0.196 0.800 0.200 N 1.395 7 1.057 1.286 0.122 0.243 0.667 0.333 CB 0.604 ? Z: 12 3.572 1.373 0.778 0.228 0.636 0.364 CB 0.953 Z: 12 17.538 1.781 0.728 0.882 1.000 0.818 CB 1.244 12 residues pruned to eliminate duplicates Z: 12 4.938 1.493 0.225 0.404 0.727 0.636 CB 1.238 Z: 6 3.047 1.324 0.232 0.471 1.000 0.800 CB 0.860 6 1.762 1.340 -0.077 0.269 0.800 0.600 N 1.036 ? Z: 11 4.321 1.608 0.225 0.276 0.900 0.200 CB 0.993 Z: 8 4.323 1.588 0.200 0.646 1.000 0.857 CB 0.748 7 residues pruned to eliminate duplicates Z: 6 2.457 1.574 0.767 0.234 0.600 0.400 CB 0.897 Z: 10 4.673 1.564 0.642 0.897 1.000 0.778 CB 0.434 5 residues pruned to eliminate duplicates Z: 10 9.595 1.626 0.903 0.443 0.778 0.444 CB 1.410 10 residues pruned to eliminate duplicates Z: 7 4.300 1.914 -0.041 0.316 0.833 0.500 CB 1.407 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.771 1.791 0.414 0.466 0.800 0.200 CB 0.633 Z: 6 9.274 1.824 0.778 0.785 1.000 0.400 CB 0.996 5 residues pruned to eliminate duplicates Z: 6 7.944 1.679 0.568 0.810 1.000 0.600 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 2.835 1.452 0.705 0.421 0.800 0.600 CB 0.695 6 1.775 1.401 0.205 0.480 0.400 0.200 O 1.200 ? Z: 8 4.094 1.416 0.476 0.420 1.000 0.429 CB 0.804 Z: 8 5.908 1.754 0.306 0.736 1.000 0.857 CB 0.789 8 residues pruned to eliminate duplicates Z: 12 6.701 1.549 0.515 0.462 0.818 0.455 CB 1.094 12 residues pruned to eliminate duplicates Z: 6 8.665 1.968 0.349 0.733 1.000 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 8 8.416 1.821 0.384 0.779 0.857 0.714 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 8.920 1.864 0.544 0.873 1.000 0.714 CB 0.853 11 residues pruned to eliminate duplicates Z: 7 6.668 1.750 0.669 0.737 0.833 0.833 CB 0.904 7 residues pruned to eliminate duplicates Z: 9 4.394 1.494 0.728 0.286 0.750 0.375 N 1.021 Z: 6 2.843 1.821 0.903 0.731 0.600 0.400 CB 0.497 Z: 6 5.288 1.793 0.889 0.781 1.000 0.600 CB 0.545 6 residues pruned to eliminate duplicates Z: 7 7.940 1.766 1.068 0.748 1.000 0.667 CB 0.711 6 residues pruned to eliminate duplicates Z: 7 4.528 1.538 0.621 0.818 1.000 0.667 CB 0.563 6 residues pruned to eliminate duplicates Z: 8 6.345 1.402 0.522 0.628 1.000 0.143 CB 0.997 Z: 7 5.311 1.297 0.502 0.712 1.000 0.333 N 0.918 7 residues pruned to eliminate duplicates Z: 7 5.101 1.313 0.503 0.683 1.000 0.667 CB 0.892 7 residues pruned to eliminate duplicates Z: 8 6.258 1.556 0.199 0.702 0.857 0.571 N 1.230 8 residues pruned to eliminate duplicates Z: 13 3.466 1.518 0.408 0.177 0.583 0.250 CB 1.186 11 residues pruned to eliminate duplicates Z: 6 3.467 1.528 0.242 0.284 1.000 0.600 CB 1.042 8 residues pruned to eliminate duplicates Z: 12 6.648 1.525 0.577 0.432 0.727 0.455 CB 1.230 7 residues pruned to eliminate duplicates Z: 8 4.566 1.430 0.188 0.685 0.714 0.571 O 1.200 8 residues pruned to eliminate duplicates Z: 9 4.120 1.545 0.324 0.500 0.750 0.750 CB 0.949 9 residues pruned to eliminate duplicates Z: 12 5.972 1.510 0.416 0.617 0.818 0.636 CB 0.922 12 residues pruned to eliminate duplicates Z: 6 6.754 1.466 0.742 0.782 0.800 0.800 CB 1.153 6 residues pruned to eliminate duplicates 6 1.917 1.312 0.757 0.300 0.800 0.400 CA 0.581 ? Z: 6 2.928 1.760 0.350 0.429 0.800 0.600 CB 0.741 6 residues pruned to eliminate duplicates Z: 12 10.224 1.757 0.382 0.553 0.909 0.727 CB 1.325 19 residues pruned to eliminate duplicates Z: 6 3.479 1.554 0.452 0.267 0.800 0.600 CB 1.124 Z: 8 3.626 1.223 0.491 0.679 0.714 0.429 CB 0.892 Z: 9 12.566 1.802 0.631 0.759 1.000 0.750 CB 1.201 10 residues pruned to eliminate duplicates Z: 9 10.337 1.770 0.318 0.789 1.000 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 20 5.866 1.627 0.143 0.470 0.789 0.421 CB 0.945 16 residues pruned to eliminate duplicates Z: 9 6.664 1.795 -0.022 0.753 0.875 0.875 CB 1.225 9 residues pruned to eliminate duplicates Z: 12 6.052 1.748 0.015 0.531 0.818 0.545 CB 1.219 12 residues pruned to eliminate duplicates Z: 12 6.660 1.748 0.167 0.611 0.818 0.636 CB 1.083 12 residues pruned to eliminate duplicates Z: 9 8.742 1.820 0.307 0.738 0.875 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 7.033 1.824 0.299 0.694 0.667 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 10 8.668 1.666 0.689 0.489 0.889 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 8 8.272 1.744 0.764 0.546 0.857 0.429 N 1.133 8 residues pruned to eliminate duplicates Z: 7 10.464 2.051 0.511 0.674 1.000 1.000 CB 1.175 7 residues pruned to eliminate duplicates Z: 8 10.934 1.903 0.703 0.739 0.857 0.714 N 1.200 8 residues pruned to eliminate duplicates Z: 11 20.317 1.961 0.604 0.887 1.000 0.900 CB 1.472 12 residues pruned to eliminate duplicates Z: 11 19.407 1.874 0.606 0.910 1.000 0.900 N 1.447 10 residues pruned to eliminate duplicates Z: 12 19.062 1.903 0.445 0.895 1.000 0.727 CB 1.499 12 residues pruned to eliminate duplicates Z: 12 21.111 1.929 0.583 0.860 1.000 0.727 CB 1.532 12 residues pruned to eliminate duplicates Z: 13 17.835 1.761 0.542 0.888 1.000 0.917 N 1.366 13 residues pruned to eliminate duplicates Z: 12 18.171 1.887 0.663 0.856 1.000 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 6 7.193 1.852 0.484 0.295 1.000 0.600 CB 1.472 6 residues pruned to eliminate duplicates Z: 12 6.418 1.617 0.498 0.554 0.818 0.364 N 0.926 12 residues pruned to eliminate duplicates Z: 7 4.958 1.714 0.484 0.810 0.833 0.500 CB 0.729 7 residues pruned to eliminate duplicates Z: 9 5.460 1.704 0.290 0.504 1.000 0.375 N 0.875 9 residues pruned to eliminate duplicates Z: 9 4.318 1.574 0.323 0.357 0.875 0.125 CB 0.977 9 residues pruned to eliminate duplicates Z: 11 3.325 1.697 -0.020 0.365 0.800 0.500 CB 0.914 8 residues pruned to eliminate duplicates Z: 8 4.963 1.683 0.274 0.603 1.000 0.857 CB 0.793 6 residues pruned to eliminate duplicates Z: 14 9.453 1.772 0.372 0.689 0.923 0.462 CB 0.982 19 residues pruned to eliminate duplicates Z: 6 5.367 1.588 0.572 0.745 1.000 0.200 CB 0.772 6 residues pruned to eliminate duplicates Z: 10 3.181 1.527 0.190 0.435 0.556 0.333 CB 1.123 10 residues pruned to eliminate duplicates Z: 9 6.185 1.613 0.541 0.529 0.875 0.500 CB 0.977 10 residues pruned to eliminate duplicates Z: 8 6.001 1.326 0.750 0.671 1.000 0.571 CB 0.835 7 residues pruned to eliminate duplicates Z: 9 4.781 1.332 0.645 0.781 0.750 0.750 CB 0.803 9 residues pruned to eliminate duplicates Z: 7 5.193 1.566 0.892 0.707 1.000 0.333 CB 0.593 7 residues pruned to eliminate duplicates Z: 10 4.164 1.560 0.346 0.345 1.000 0.222 CB 0.782 10 residues pruned to eliminate duplicates Z: 16 13.968 1.871 0.435 0.567 0.933 0.600 CB 1.349 15 residues pruned to eliminate duplicates Z: 9 4.564 1.456 0.525 0.304 0.875 0.500 N 1.034 9 residues pruned to eliminate duplicates Z: 22 15.783 1.940 0.507 0.441 0.857 0.571 CB 1.461 30 residues pruned to eliminate duplicates Z: 6 4.731 1.575 0.621 0.369 0.800 0.800 CB 1.193 6 residues pruned to eliminate duplicates Z: 10 5.718 1.653 0.400 0.298 0.778 0.444 O 1.327 10 residues pruned to eliminate duplicates Z: 20 12.667 1.809 0.411 0.521 0.842 0.368 CB 1.325 20 residues pruned to eliminate duplicates Z: 15 12.264 1.903 0.311 0.703 1.000 0.714 CB 1.092 15 residues pruned to eliminate duplicates Z: 16 13.318 1.944 0.277 0.482 0.933 0.533 CB 1.512 16 residues pruned to eliminate duplicates Z: 18 13.545 1.910 0.309 0.494 0.882 0.529 CB 1.498 18 residues pruned to eliminate duplicates Z: 12 6.729 1.644 0.371 0.403 0.818 0.545 N 1.218 12 residues pruned to eliminate duplicates Z: 7 8.114 1.956 0.481 0.716 0.667 0.500 N 1.410 7 residues pruned to eliminate duplicates Z: 9 6.362 1.936 0.291 0.486 0.750 0.250 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 10.436 1.900 0.540 0.580 0.857 0.714 N 1.457 8 residues pruned to eliminate duplicates Z: 10 6.926 1.718 0.484 0.322 0.778 0.556 O 1.417 10 residues pruned to eliminate duplicates Z: 16 9.453 1.721 0.491 0.534 0.733 0.467 CB 1.255 16 residues pruned to eliminate duplicates Z: 10 8.998 1.885 0.166 0.556 0.889 0.556 N 1.454 10 residues pruned to eliminate duplicates Z: 7 3.651 1.618 0.426 0.255 0.833 0.667 N 1.026 7 residues pruned to eliminate duplicates Z: 7 10.441 1.667 0.482 0.707 1.000 0.833 N 1.429 6 residues pruned to eliminate duplicates Z: 6 8.868 1.739 0.250 0.741 1.000 0.600 CB 1.470 6 residues pruned to eliminate duplicates Z: 6 5.764 1.685 0.404 0.569 0.800 0.200 O 1.274 6 residues pruned to eliminate duplicates Z: 14 20.886 2.104 0.401 0.893 0.923 0.846 CB 1.528 14 residues pruned to eliminate duplicates Z: 16 20.996 2.029 0.449 0.826 0.933 0.667 CB 1.491 16 residues pruned to eliminate duplicates Z: 14 20.351 2.097 0.409 0.861 0.923 0.692 CB 1.520 14 residues pruned to eliminate duplicates Z: 14 19.929 2.121 0.361 0.814 0.923 0.692 CB 1.579 14 residues pruned to eliminate duplicates Z: 14 23.065 2.115 0.379 0.879 1.000 0.846 CB 1.591 14 residues pruned to eliminate duplicates Z: 14 19.507 2.029 0.366 0.848 1.000 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 14 21.372 2.111 0.375 0.885 0.923 0.846 CB 1.597 14 residues pruned to eliminate duplicates Z: 17 15.082 1.990 0.273 0.692 0.938 0.688 CB 1.332 17 residues pruned to eliminate duplicates Z: 16 22.925 1.897 0.648 0.876 1.000 0.867 CB 1.377 16 residues pruned to eliminate duplicates Z: 16 18.711 1.893 0.444 0.802 0.933 0.867 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 18.511 2.046 0.346 0.794 0.929 0.714 CB 1.494 15 residues pruned to eliminate duplicates Z: 20 14.845 1.898 0.378 0.612 0.947 0.579 CB 1.236 20 residues pruned to eliminate duplicates Z: 18 14.967 1.981 0.302 0.712 0.941 0.706 CB 1.234 18 residues pruned to eliminate duplicates Z: 17 13.933 2.006 0.310 0.669 0.875 0.688 CB 1.296 17 residues pruned to eliminate duplicates Z: 8 5.415 1.581 0.219 0.568 0.857 0.429 CB 1.160 8 residues pruned to eliminate duplicates Z: 8 4.773 1.546 0.219 0.574 0.857 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 6.726 1.561 0.399 0.814 1.000 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 8 3.826 1.400 0.428 0.572 0.857 0.714 CB 0.787 8 residues pruned to eliminate duplicates Z: 9 8.584 1.997 0.239 0.780 1.000 0.750 CB 0.958 8 residues pruned to eliminate duplicates Z: 6 2.542 1.367 0.114 0.474 0.800 0.600 N 0.959 7 residues pruned to eliminate duplicates Z: 10 9.550 1.614 0.804 0.739 0.889 0.667 CB 0.992 Z: 6 4.577 1.469 0.687 0.536 0.800 0.200 CB 0.997 6 residues pruned to eliminate duplicates Z: 7 7.012 1.589 0.750 0.833 0.833 0.167 CB 0.927 7 residues pruned to eliminate duplicates Z: 12 8.095 1.860 0.290 0.431 0.818 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 6 12.947 2.247 0.225 0.609 1.000 0.600 N 1.897 6 residues pruned to eliminate duplicates Z: 7 8.762 2.155 0.189 0.447 0.833 0.500 CB 1.769 7 residues pruned to eliminate duplicates Z: 7 9.202 2.075 0.491 0.419 0.833 0.500 CB 1.586 7 residues pruned to eliminate duplicates Z: 8 9.837 2.107 0.246 0.422 0.857 0.571 N 1.792 8 residues pruned to eliminate duplicates Z: 8 8.567 2.026 0.546 0.493 0.714 0.714 N 1.458 8 residues pruned to eliminate duplicates Z: 8 8.187 2.040 0.608 0.378 0.714 0.571 N 1.504 8 residues pruned to eliminate duplicates Z: 11 4.408 1.753 0.488 0.249 0.600 0.200 N 1.189 11 residues pruned to eliminate duplicates Z: 11 5.570 1.851 0.368 0.344 0.600 0.400 N 1.374 11 residues pruned to eliminate duplicates Z: 11 4.820 1.853 0.225 0.318 0.700 0.600 N 1.172 11 residues pruned to eliminate duplicates Z: 19 8.758 1.680 0.317 0.468 0.833 0.611 N 1.157 12 residues pruned to eliminate duplicates Z: 6 6.317 1.575 0.596 0.405 1.000 0.600 CA 1.242 6 residues pruned to eliminate duplicates Z: 10 5.967 1.885 0.149 0.530 0.889 0.778 CB 1.004 10 residues pruned to eliminate duplicates Z: 10 11.262 1.903 0.446 0.738 1.000 1.000 CB 1.102 10 residues pruned to eliminate duplicates Z: 18 9.065 1.763 0.532 0.452 0.765 0.529 CB 1.119 18 residues pruned to eliminate duplicates Z: 11 8.845 1.952 0.311 0.609 0.900 0.800 CB 1.095 11 residues pruned to eliminate duplicates Z: 14 9.459 1.872 0.334 0.459 0.923 0.462 CB 1.186 14 residues pruned to eliminate duplicates Z: 11 5.448 1.754 -0.023 0.571 0.900 0.600 CB 1.043 9 residues pruned to eliminate duplicates Z: 6 2.044 1.587 0.190 0.318 1.000 0.400 CB 0.592 6 residues pruned to eliminate duplicates Z: 44 20.281 1.911 0.517 0.472 0.860 0.465 CB 1.275 56 residues pruned to eliminate duplicates Z: 12 7.985 1.721 0.364 0.587 0.909 0.364 CB 1.038 12 residues pruned to eliminate duplicates Z: 17 14.703 1.948 0.437 0.627 1.000 0.562 CB 1.166 17 residues pruned to eliminate duplicates Z: 21 17.081 1.951 0.381 0.597 0.900 0.500 CB 1.436 21 residues pruned to eliminate duplicates Z: 14 10.083 1.918 0.321 0.408 0.923 0.538 CB 1.318 14 residues pruned to eliminate duplicates Z: 24 9.458 1.827 0.117 0.350 0.913 0.348 CB 1.245 24 residues pruned to eliminate duplicates Z: 15 7.912 1.837 0.219 0.396 0.714 0.429 CB 1.476 15 residues pruned to eliminate duplicates Z: 22 15.228 1.893 0.469 0.629 0.952 0.762 CB 1.111 22 residues pruned to eliminate duplicates Z: 13 8.929 1.767 0.964 0.534 0.750 0.500 CB 0.958 13 residues pruned to eliminate duplicates Z: 18 9.980 1.842 0.445 0.499 0.882 0.529 CB 1.031 18 residues pruned to eliminate duplicates Z: 23 12.460 1.755 0.559 0.589 0.909 0.591 CB 0.981 23 residues pruned to eliminate duplicates Z: 38 13.879 1.867 0.179 0.505 0.919 0.514 CB 1.122 38 residues pruned to eliminate duplicates Z: 13 10.709 1.830 0.535 0.680 0.750 0.417 CB 1.243 13 residues pruned to eliminate duplicates Z: 20 13.463 1.822 0.361 0.594 0.895 0.632 CB 1.273 20 residues pruned to eliminate duplicates Z: 15 17.220 1.790 0.694 0.792 1.000 0.571 CB 1.174 19 residues pruned to eliminate duplicates Z: 20 15.972 1.754 0.460 0.819 0.895 0.684 CB 1.213 20 residues pruned to eliminate duplicates Z: 7 3.042 1.577 0.229 0.362 0.667 0.333 CB 1.115 Z: 8 7.223 1.708 0.202 0.773 0.857 0.571 CB 1.219 7 residues pruned to eliminate duplicates Z: 23 15.734 1.723 0.447 0.756 0.864 0.545 CB 1.240 27 residues pruned to eliminate duplicates Z: 10 10.114 1.567 0.686 0.812 1.000 0.444 N 0.972 8 residues pruned to eliminate duplicates Z: 25 17.897 1.718 0.431 0.844 0.875 0.583 CB 1.264 25 residues pruned to eliminate duplicates Z: 11 9.601 1.498 0.450 0.767 1.000 0.500 CB 1.103 11 residues pruned to eliminate duplicates Z: 12 12.565 1.868 0.853 0.488 0.727 0.636 CB 1.524 12 residues pruned to eliminate duplicates Z: 21 12.703 1.762 0.362 0.495 0.900 0.500 O 1.322 18 residues pruned to eliminate duplicates Z: 14 16.256 1.879 0.654 0.503 0.923 0.538 CB 1.566 14 residues pruned to eliminate duplicates Z: 11 13.001 1.922 0.587 0.441 0.900 0.600 N 1.591 11 residues pruned to eliminate duplicates Z: 9 10.219 2.006 0.378 0.407 0.875 0.500 O 1.648 9 residues pruned to eliminate duplicates Z: 13 9.226 1.831 0.280 0.430 0.833 0.583 CB 1.467 13 residues pruned to eliminate duplicates Z: 10 17.005 2.020 0.486 0.620 1.000 0.556 O 1.686 10 residues pruned to eliminate duplicates Z: 15 9.504 1.835 0.321 0.307 0.857 0.429 O 1.516 15 residues pruned to eliminate duplicates Z: 19 12.681 1.805 0.435 0.429 0.889 0.444 CB 1.397 19 residues pruned to eliminate duplicates Z: 17 9.440 1.821 0.573 0.397 0.750 0.562 CB 1.225 17 residues pruned to eliminate duplicates Z: 7 4.103 1.713 0.436 0.477 0.833 0.167 CB 0.837 7 residues pruned to eliminate duplicates Z: 7 4.130 1.671 0.295 0.505 0.833 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 9 3.424 1.649 0.063 0.536 0.750 0.500 CB 0.889 9 residues pruned to eliminate duplicates Z: 12 9.469 1.717 0.335 0.604 1.000 0.455 CB 1.129 27 residues pruned to eliminate duplicates Z: 8 7.577 1.592 0.289 0.790 0.857 0.571 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 6.397 1.697 0.180 0.755 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 7 6.339 1.534 0.316 0.630 1.000 0.500 N 1.135 7 residues pruned to eliminate duplicates Z: 9 6.196 1.598 0.228 0.611 0.750 0.375 N 1.339 9 residues pruned to eliminate duplicates Z: 22 11.701 1.702 0.548 0.434 0.810 0.524 CB 1.281 22 residues pruned to eliminate duplicates Z: 13 5.312 1.455 0.649 0.688 0.917 0.750 CB 0.587 10 residues pruned to eliminate duplicates Z: 10 4.875 1.349 0.649 0.789 1.000 0.333 CB 0.567 8 residues pruned to eliminate duplicates Z: 6 6.008 1.281 0.833 0.701 1.000 0.600 CA 0.953 7 residues pruned to eliminate duplicates Z: 13 6.514 1.462 0.475 0.719 0.750 0.667 CB 0.954 13 residues pruned to eliminate duplicates Z: 6 2.387 1.331 0.392 0.617 0.800 0.400 CB 0.645 4 residues pruned to eliminate duplicates Z: 7 13.164 1.717 1.115 0.692 1.000 0.500 CB 1.241 17 residues pruned to eliminate duplicates Z: 7 9.119 1.738 0.830 0.690 0.833 0.333 CB 1.180 8 residues pruned to eliminate duplicates Z: 7 12.450 1.769 1.000 0.731 1.000 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 10.931 1.754 0.637 0.747 1.000 0.714 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 7.155 1.635 0.623 0.725 0.833 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 10 4.804 1.577 0.492 0.289 0.778 0.444 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 4.930 1.522 0.682 0.774 0.600 0.000 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 6.269 1.595 0.715 0.467 0.800 0.200 CA 1.325 6 residues pruned to eliminate duplicates Z: 10 5.242 1.720 0.287 0.575 0.667 0.333 CB 1.102 10 residues pruned to eliminate duplicates Z: 8 6.747 1.777 0.394 0.553 0.857 0.571 O 1.140 8 residues pruned to eliminate duplicates Z: 16 7.470 1.684 0.189 0.444 0.867 0.333 CB 1.177 16 residues pruned to eliminate duplicates Z: 9 6.425 1.765 0.398 0.606 0.750 0.375 CB 1.111 9 residues pruned to eliminate duplicates Z: 7 2.416 1.744 0.254 0.398 0.500 0.500 CB 1.005 Z: 10 5.333 1.724 0.233 0.667 0.667 0.444 CB 1.074 17 residues pruned to eliminate duplicates Z: 9 4.071 1.757 0.159 0.237 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 12 5.631 1.754 0.264 0.329 0.818 0.364 CB 1.129 12 residues pruned to eliminate duplicates Z: 10 5.301 1.689 0.353 0.295 1.000 0.333 CB 0.973 10 residues pruned to eliminate duplicates Z: 15 5.899 1.763 0.277 0.261 0.786 0.500 CB 1.172 15 residues pruned to eliminate duplicates Z: 9 3.219 1.717 0.119 0.231 0.750 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 17 9.961 1.855 0.287 0.429 0.812 0.500 CB 1.381 17 residues pruned to eliminate duplicates Z: 19 9.501 1.863 0.208 0.454 0.778 0.333 CB 1.341 19 residues pruned to eliminate duplicates Z: 23 10.426 1.797 0.284 0.351 0.864 0.500 CB 1.312 23 residues pruned to eliminate duplicates Z: 14 12.101 1.913 0.295 0.550 0.846 0.308 CB 1.526 16 residues pruned to eliminate duplicates Z: 7 4.689 1.700 0.332 0.460 0.833 0.333 CB 1.057 7 residues pruned to eliminate duplicates Z: 14 11.583 1.934 0.471 0.469 0.769 0.462 CB 1.515 14 residues pruned to eliminate duplicates Z: 22 11.556 1.846 0.359 0.396 0.810 0.429 CB 1.386 22 residues pruned to eliminate duplicates Z: 15 10.269 1.846 0.527 0.420 0.857 0.571 CB 1.234 15 residues pruned to eliminate duplicates Z: 7 5.775 1.605 0.438 0.420 0.833 0.833 O 1.333 7 residues pruned to eliminate duplicates Z: 7 10.385 2.078 0.388 0.709 1.000 0.833 CB 1.216 7 residues pruned to eliminate duplicates Z: 15 10.002 1.779 0.327 0.457 0.929 0.571 CB 1.275 15 residues pruned to eliminate duplicates Z: 14 7.682 1.882 0.408 0.409 0.769 0.692 CB 1.150 14 residues pruned to eliminate duplicates Z: 9 9.257 1.960 0.755 0.452 0.875 0.500 CB 1.143 6 residues pruned to eliminate duplicates Z: 6 5.581 1.611 0.942 0.318 0.800 0.200 O 1.219 6 residues pruned to eliminate duplicates Z: 8 4.376 1.429 0.878 0.263 0.714 0.143 CB 1.131 7 residues pruned to eliminate duplicates Z: 11 11.546 1.681 0.644 0.893 1.000 0.900 CB 0.948 10 residues pruned to eliminate duplicates Z: 11 13.048 1.648 0.973 0.826 1.000 0.600 CB 0.957 11 residues pruned to eliminate duplicates Z: 10 12.738 1.743 0.516 0.917 1.000 1.000 CB 1.134 10 residues pruned to eliminate duplicates Z: 19 18.087 1.862 0.607 0.557 1.000 0.611 CB 1.349 20 residues pruned to eliminate duplicates Z: 11 11.786 1.676 0.697 0.902 1.000 1.000 CB 0.934 11 residues pruned to eliminate duplicates Z: 21 13.546 1.797 0.568 0.461 0.850 0.700 CB 1.316 21 residues pruned to eliminate duplicates Z: 20 20.104 1.861 0.620 0.612 0.947 0.684 CB 1.452 20 residues pruned to eliminate duplicates Z: 20 12.158 1.755 0.449 0.467 0.895 0.579 CB 1.268 20 residues pruned to eliminate duplicates Z: 22 14.989 1.823 0.639 0.472 0.857 0.571 CB 1.315 23 residues pruned to eliminate duplicates Z: 13 11.636 1.736 0.476 0.739 0.917 0.750 CB 1.155 13 residues pruned to eliminate duplicates Z: 19 19.260 1.893 0.633 0.563 1.000 0.778 CB 1.382 19 residues pruned to eliminate duplicates Z: 8 6.833 1.577 0.710 0.257 1.000 0.429 O 1.264 8 residues pruned to eliminate duplicates Z: 21 16.995 1.832 0.650 0.553 0.850 0.650 CB 1.405 21 residues pruned to eliminate duplicates Z: 20 18.209 1.862 0.560 0.577 0.947 0.684 CB 1.410 20 residues pruned to eliminate duplicates Z: 6 2.621 1.514 0.673 0.287 0.800 0.600 N 0.735 6 residues pruned to eliminate duplicates Z: 20 20.782 1.883 0.714 0.575 0.947 0.684 CB 1.450 20 residues pruned to eliminate duplicates 389 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 8 E: 7 F: 7 G: 8 H: 11 I: 6 J: 9 K: 8 L: 8 M: 9 N: 8 O: 10 P: 12 Q: 19 R: 27 S: 23 T: 10 U: 10 V: 59 W: 29 X: 12 Y: 25 Z: 14 Z: 27 CC for partial structure against native data = 19.48 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.473, Connect. = 0.692 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.752 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3022 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 688 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.741 1.921 0.452 0.716 0.667 0.500 O 1.579 B: 8 7.929 1.942 0.462 0.558 0.714 0.571 CB 1.396 C: 10 13.582 1.858 0.492 0.879 0.889 0.889 CB 1.332 7 residues pruned to eliminate duplicates D: 11 12.898 1.764 1.017 0.519 0.800 0.600 CB 1.407 8 residues pruned to eliminate duplicates E: 10 9.213 1.830 0.705 0.420 0.889 0.667 CB 1.203 F: 6 7.306 1.929 0.604 0.623 0.600 0.600 CB 1.567 G: 15 14.365 2.009 0.308 0.528 1.000 0.786 CB 1.422 H: 14 11.919 1.680 0.243 0.835 1.000 0.846 CB 1.186 I: 9 6.181 1.879 0.549 0.339 0.625 0.500 CB 1.431 J: 17 13.068 1.764 0.499 0.781 0.938 0.688 CB 1.029 K: 10 10.904 1.895 0.327 0.857 0.889 0.889 CB 1.198 L: 15 7.905 1.951 0.252 0.483 0.929 0.500 CB 0.948 M: 6 2.782 1.616 0.281 0.372 0.600 0.400 N 1.149 N: 6 4.770 1.754 0.753 0.300 0.600 0.600 N 1.445 5 residues pruned to eliminate duplicates O: 9 8.315 1.737 0.498 0.739 0.875 0.375 CB 1.042 P: 11 7.905 1.989 0.138 0.469 0.800 0.600 CB 1.425 Q: 10 7.745 1.795 0.467 0.482 1.000 0.556 CB 0.999 9 residues pruned to eliminate duplicates R: 16 22.204 1.951 0.545 0.818 1.000 0.800 N 1.443 S: 8 6.484 2.004 0.047 0.622 1.000 0.714 CB 1.041 9 residues pruned to eliminate duplicates T: 12 10.974 1.699 0.285 0.828 0.818 0.455 N 1.395 12 residues pruned to eliminate duplicates U: 8 2.589 1.615 0.224 0.232 0.714 0.714 CB 0.948 V: 14 7.842 1.930 0.104 0.410 0.923 0.385 CB 1.215 14 residues pruned to eliminate duplicates W: 18 11.951 1.738 0.281 0.839 0.882 0.765 CB 1.101 17 residues pruned to eliminate duplicates X: 18 14.892 1.773 0.319 0.816 0.882 0.647 CB 1.329 17 residues pruned to eliminate duplicates Y: 23 8.666 1.889 0.325 0.293 0.727 0.318 CB 1.280 18 residues pruned to eliminate duplicates Z: 8 3.296 1.657 -0.116 0.351 0.857 0.571 CB 1.167 Z: 10 8.132 1.998 0.181 0.562 0.889 0.667 CB 1.218 10 residues pruned to eliminate duplicates Z: 11 8.105 1.974 -0.032 0.903 1.000 1.000 CB 0.956 Z: 15 17.073 2.005 0.153 0.868 1.000 0.714 CB 1.443 15 residues pruned to eliminate duplicates Z: 9 4.064 1.662 0.530 0.326 0.625 0.625 CB 1.095 7 residues pruned to eliminate duplicates Z: 15 9.154 2.010 0.183 0.291 0.929 0.286 CB 1.402 19 residues pruned to eliminate duplicates Z: 11 9.462 1.699 0.290 0.866 0.900 0.800 CB 1.111 Z: 13 16.914 1.844 0.543 0.729 1.000 0.750 CB 1.396 11 residues pruned to eliminate duplicates Z: 10 7.176 1.873 0.472 0.585 0.556 0.333 CB 1.439 Z: 6 8.268 1.566 1.338 0.811 0.800 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 22 14.813 1.735 0.634 0.792 0.905 0.619 CB 0.975 22 residues pruned to eliminate duplicates Z: 13 10.789 1.670 0.129 0.672 0.917 0.583 N 1.537 12 residues pruned to eliminate duplicates Z: 6 8.581 1.577 0.873 0.723 1.000 0.800 CB 1.063 Z: 17 7.469 1.744 0.276 0.389 0.812 0.500 N 1.161 Z: 10 14.064 1.814 0.565 0.661 1.000 0.778 N 1.421 Z: 9 2.684 1.701 0.222 0.301 0.875 0.500 CB 0.651 9 residues pruned to eliminate duplicates Z: 26 10.914 1.718 0.590 0.407 0.720 0.360 CB 1.224 Z: 9 7.007 1.723 0.736 0.854 0.875 0.750 CB 0.699 9 residues pruned to eliminate duplicates Z: 8 10.475 1.702 0.969 0.738 0.857 0.571 CB 1.113 Z: 6 3.208 1.754 0.213 0.374 0.600 0.400 N 1.287 6 residues pruned to eliminate duplicates Z: 11 10.129 1.932 0.593 0.557 0.900 0.800 CB 1.095 Z: 10 9.819 1.758 0.490 0.540 0.778 0.556 N 1.544 10 residues pruned to eliminate duplicates Z: 8 8.476 1.812 0.661 0.769 0.857 0.714 CB 0.978 8 residues pruned to eliminate duplicates Z: 6 3.444 1.562 0.507 0.442 0.800 0.600 CB 0.868 Z: 8 2.774 1.683 0.447 0.423 0.571 0.571 N 0.816 Z: 12 8.069 1.852 0.418 0.347 0.909 0.455 CB 1.203 12 residues pruned to eliminate duplicates Z: 6 3.546 1.751 0.096 0.442 0.800 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 11 5.085 1.708 0.268 0.392 0.800 0.500 CB 1.040 Z: 11 10.290 1.648 0.518 0.856 0.900 0.700 CB 1.066 9 residues pruned to eliminate duplicates Z: 10 4.488 1.858 0.123 0.490 0.889 0.556 CB 0.814 Z: 10 11.584 1.820 0.397 0.627 1.000 0.778 CB 1.348 10 residues pruned to eliminate duplicates Z: 8 8.788 2.106 -0.056 0.737 1.000 1.000 CB 1.351 8 residues pruned to eliminate duplicates Z: 9 3.937 1.791 0.171 0.409 0.750 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 12 9.252 1.737 0.562 0.457 0.727 0.545 N 1.477 12 residues pruned to eliminate duplicates Z: 12 7.978 1.484 0.098 0.798 0.909 0.818 CB 1.250 Z: 7 5.644 1.961 0.198 0.485 0.667 0.500 CB 1.494 Z: 13 7.676 1.872 0.554 0.405 0.667 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 10 8.232 1.634 0.834 0.644 0.778 0.333 CB 1.029 9 residues pruned to eliminate duplicates Z: 11 9.225 1.799 0.608 0.353 0.800 0.500 CB 1.479 Z: 12 7.274 1.895 0.071 0.809 1.000 0.727 CB 0.825 13 residues pruned to eliminate duplicates Z: 6 3.871 1.750 0.350 0.526 0.800 0.600 CB 0.893 Z: 10 7.670 1.872 0.755 0.408 0.667 0.556 CB 1.286 10 residues pruned to eliminate duplicates Z: 11 7.484 1.835 0.444 0.659 0.800 0.700 CB 0.963 11 residues pruned to eliminate duplicates Z: 7 7.823 1.731 0.527 0.527 0.833 0.333 N 1.412 Z: 9 6.699 1.536 0.157 0.864 1.000 0.750 CB 0.977 Z: 6 6.270 1.691 0.236 0.764 1.000 0.800 CB 1.061 Z: 7 3.744 1.344 0.522 0.417 0.833 0.500 CB 0.978 Z: 8 3.798 1.493 0.280 0.414 0.714 0.429 CB 1.151 Z: 15 8.580 1.503 0.373 0.678 0.857 0.571 CB 1.101 14 residues pruned to eliminate duplicates Z: 16 20.755 1.927 0.378 0.881 1.000 0.733 CB 1.462 16 residues pruned to eliminate duplicates Z: 6 5.388 1.944 0.373 0.435 0.800 0.600 CB 1.207 Z: 7 5.931 1.915 0.609 0.612 0.667 0.667 CB 1.060 Z: 10 10.722 1.655 0.734 0.850 0.778 0.667 CB 1.186 8 residues pruned to eliminate duplicates Z: 14 5.231 1.873 0.099 0.179 0.769 0.154 CB 1.350 14 residues pruned to eliminate duplicates Z: 14 8.910 1.555 0.511 0.732 0.769 0.692 CB 1.110 14 residues pruned to eliminate duplicates Z: 6 2.178 1.673 0.265 0.320 0.600 0.400 O 0.935 6 residues pruned to eliminate duplicates Z: 17 10.836 1.637 0.552 0.589 0.750 0.625 N 1.307 17 residues pruned to eliminate duplicates Z: 9 9.925 1.893 0.050 0.831 1.000 0.625 CB 1.326 9 residues pruned to eliminate duplicates Z: 8 4.163 1.525 0.195 0.432 0.714 0.429 C 1.297 Z: 9 6.131 1.866 0.161 0.837 1.000 0.750 CB 0.748 9 residues pruned to eliminate duplicates Z: 11 15.867 1.920 0.149 0.880 1.000 1.000 N 1.649 12 residues pruned to eliminate duplicates Z: 7 4.030 1.642 0.093 0.346 1.000 0.667 CB 1.084 Z: 13 13.565 1.602 0.700 0.863 0.917 0.750 CB 1.151 13 residues pruned to eliminate duplicates Z: 6 3.080 1.361 0.989 0.276 0.600 0.400 CB 1.093 Z: 12 9.831 1.653 0.415 0.536 0.909 0.455 N 1.346 11 residues pruned to eliminate duplicates Z: 6 4.249 1.564 0.594 0.450 0.800 0.200 O 1.003 Z: 9 5.888 1.695 0.266 0.282 1.000 0.500 CB 1.240 Z: 8 9.881 1.701 0.599 0.893 1.000 0.857 CB 0.985 Z: 6 3.826 1.479 0.113 0.530 0.800 0.400 N 1.262 Z: 13 8.264 1.946 0.220 0.571 0.750 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 10 14.142 1.681 0.623 0.853 0.889 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 13 11.531 1.756 0.691 0.502 0.917 0.750 CB 1.221 10 residues pruned to eliminate duplicates Z: 9 4.487 1.664 0.207 0.223 1.000 0.375 CB 1.093 Z: 9 7.603 1.655 0.195 0.842 1.000 0.875 CB 1.013 Z: 12 8.633 1.910 0.359 0.916 1.000 0.818 CB 0.708 10 residues pruned to eliminate duplicates Z: 10 4.633 1.604 0.431 0.310 0.778 0.444 CB 1.069 Z: 9 4.685 1.624 0.161 0.795 1.000 1.000 CB 0.679 Z: 7 4.064 1.423 0.397 0.250 1.000 0.333 O 1.113 Z: 10 5.822 1.492 0.492 0.661 1.000 0.444 CB 0.751 10 residues pruned to eliminate duplicates Z: 6 3.273 1.194 -0.049 0.755 1.000 0.600 O 1.027 Z: 8 3.491 1.326 0.115 0.810 1.000 0.714 CB 0.682 Z: 7 5.720 1.906 0.198 0.561 0.833 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 16 11.636 1.632 0.491 0.724 0.867 0.533 CB 1.164 21 residues pruned to eliminate duplicates Z: 7 3.399 1.646 0.167 0.408 0.833 0.833 CB 0.955 6 1.212 1.426 0.001 0.100 0.600 0.200 CB 1.054 ? Z: 22 7.494 1.878 0.136 0.497 0.810 0.476 CB 0.949 22 residues pruned to eliminate duplicates Z: 6 4.957 1.537 0.561 0.614 0.800 0.600 CB 1.036 Z: 8 7.722 2.032 -0.036 0.596 1.000 0.857 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 3.048 1.702 0.033 0.397 0.833 0.667 CB 0.947 Z: 15 18.969 1.877 0.344 0.897 1.000 0.929 CB 1.438 15 residues pruned to eliminate duplicates Z: 16 5.843 1.584 0.546 0.297 0.667 0.400 CB 1.159 5 residues pruned to eliminate duplicates Z: 13 15.371 1.770 0.625 0.722 0.917 0.833 N 1.378 15 residues pruned to eliminate duplicates Z: 14 8.168 1.833 0.507 0.362 0.846 0.462 CB 1.125 10 residues pruned to eliminate duplicates Z: 10 6.343 1.885 0.339 0.637 0.889 0.556 CB 0.828 10 residues pruned to eliminate duplicates Z: 6 2.216 1.461 0.215 0.267 0.800 0.600 CB 0.911 Z: 7 5.003 1.478 0.524 0.838 1.000 0.833 CB 0.678 7 residues pruned to eliminate duplicates Z: 16 11.552 1.739 0.552 0.704 0.733 0.267 CB 1.251 16 residues pruned to eliminate duplicates Z: 8 7.169 1.687 0.682 0.482 0.857 0.429 CB 1.135 6 residues pruned to eliminate duplicates Z: 11 8.176 1.632 0.432 0.537 1.000 0.900 N 1.067 11 residues pruned to eliminate duplicates Z: 6 7.454 1.837 0.380 0.575 1.000 0.600 CB 1.223 5 residues pruned to eliminate duplicates Z: 10 7.589 1.831 0.412 0.871 1.000 0.778 CB 0.713 10 residues pruned to eliminate duplicates Z: 8 10.197 1.844 0.363 0.692 0.857 0.857 CB 1.500 8 residues pruned to eliminate duplicates Z: 13 10.083 1.961 0.350 0.521 0.833 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 13 11.074 1.547 0.609 0.826 0.917 0.750 CB 1.057 11 residues pruned to eliminate duplicates Z: 12 8.483 1.667 0.487 0.498 0.818 0.636 N 1.263 12 residues pruned to eliminate duplicates Z: 9 5.271 1.336 0.703 0.607 0.875 0.625 N 0.846 Z: 7 2.526 1.373 0.561 0.243 0.667 0.500 CB 0.970 Z: 12 6.189 1.887 0.012 0.724 0.727 0.727 CB 1.098 Z: 6 6.665 1.726 0.608 0.485 0.800 0.600 N 1.364 6 residues pruned to eliminate duplicates Z: 10 7.341 1.729 0.714 0.683 1.000 0.778 CB 0.698 Z: 8 11.714 1.735 0.578 0.816 1.000 0.714 O 1.229 7 residues pruned to eliminate duplicates 6 1.630 1.352 0.202 0.281 0.600 0.400 CB 0.958 ? Z: 6 4.206 1.517 0.480 0.474 0.800 0.800 O 1.076 Z: 9 6.839 1.623 -0.052 0.778 0.875 0.625 CB 1.405 9 residues pruned to eliminate duplicates Z: 6 2.712 1.254 0.510 0.367 0.800 0.800 CB 0.924 Z: 8 5.483 1.859 0.316 0.581 0.857 0.429 CB 0.915 8 residues pruned to eliminate duplicates Z: 10 6.012 1.570 0.692 0.304 0.778 0.444 O 1.207 Z: 14 4.664 1.517 0.320 0.317 0.769 0.308 CB 1.028 Z: 10 4.194 1.607 0.678 0.296 0.667 0.222 CB 0.976 Z: 7 6.259 1.764 0.556 0.466 0.833 0.333 N 1.157 7 residues pruned to eliminate duplicates Z: 6 4.679 1.502 0.515 0.862 1.000 0.800 N 0.675 Z: 9 7.695 1.855 0.301 0.589 0.875 0.625 CB 1.183 7 residues pruned to eliminate duplicates Z: 9 7.995 1.871 0.279 0.417 0.750 0.750 CB 1.717 6 residues pruned to eliminate duplicates Z: 6 3.506 1.484 0.474 0.453 0.800 0.800 CB 0.940 Z: 6 4.227 1.676 0.717 0.863 1.000 1.000 CB 0.482 6 residues pruned to eliminate duplicates Z: 10 9.845 1.619 0.401 0.763 1.000 0.556 CB 1.146 9 residues pruned to eliminate duplicates Z: 12 17.308 1.864 0.414 0.872 1.000 0.818 CB 1.444 12 residues pruned to eliminate duplicates Z: 11 9.283 1.675 0.676 0.566 0.800 0.700 CB 1.226 14 residues pruned to eliminate duplicates 6 1.462 1.236 0.202 0.477 0.800 0.400 CB 0.563 ? Z: 6 3.733 1.766 0.063 0.847 1.000 1.000 CB 0.660 6 residues pruned to eliminate duplicates Z: 10 11.582 1.547 0.750 0.877 0.889 0.667 CB 1.165 12 residues pruned to eliminate duplicates Z: 8 4.136 1.828 0.098 0.422 0.857 0.429 CB 0.985 Z: 19 5.758 1.537 0.023 0.556 0.889 0.611 CB 0.920 12 residues pruned to eliminate duplicates 6 1.081 1.606 0.474 0.687 0.600 0.400 CB 0.287 ? Z: 6 8.521 1.550 0.637 0.870 1.000 0.800 N 1.096 Z: 9 11.785 1.795 0.644 0.648 0.875 0.625 CB 1.405 6 1.236 1.333 0.491 0.313 0.600 0.400 N 0.571 ? Z: 9 3.612 1.334 0.292 0.271 0.875 0.500 CB 1.099 Z: 9 4.321 1.769 0.535 0.775 0.625 0.500 CB 0.706 9 residues pruned to eliminate duplicates Z: 9 2.379 1.312 0.748 0.322 0.500 0.250 N 0.892 Z: 7 2.972 1.467 0.182 0.746 0.667 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 6 3.368 1.536 0.636 0.733 0.800 0.600 CB 0.608 Z: 7 4.759 1.762 0.492 0.633 0.833 0.833 CB 0.783 8 residues pruned to eliminate duplicates Z: 15 10.276 1.608 0.515 0.747 0.857 0.643 CB 1.055 15 residues pruned to eliminate duplicates Z: 14 9.794 1.750 0.353 0.706 0.692 0.462 CB 1.374 14 residues pruned to eliminate duplicates 6 1.778 1.333 0.266 0.299 0.600 0.400 C 0.984 ? Z: 12 13.146 1.683 0.557 0.837 0.909 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 13 12.271 1.731 0.487 0.640 1.000 0.500 CB 1.207 13 residues pruned to eliminate duplicates Z: 10 2.535 1.464 0.052 0.314 0.667 0.667 CB 1.010 Z: 6 4.539 1.645 0.155 0.502 1.000 0.600 CB 1.066 6 residues pruned to eliminate duplicates Z: 12 9.913 1.785 0.463 0.487 0.818 0.636 N 1.417 13 residues pruned to eliminate duplicates Z: 6 4.351 1.394 0.358 0.357 1.000 0.600 O 1.199 Z: 12 3.782 1.252 0.499 0.394 0.818 0.364 N 0.831 Z: 7 2.609 1.433 0.422 0.294 0.667 0.667 O 0.987 Z: 10 3.070 1.511 0.465 0.174 0.667 0.333 N 1.030 Z: 8 3.566 1.520 0.087 0.402 0.857 0.429 CB 1.056 6 1.834 1.285 0.286 0.574 0.800 0.400 CB 0.578 ? Z: 6 4.285 1.448 0.418 0.513 0.800 0.800 CB 1.151 Z: 12 5.419 1.690 0.167 0.497 0.818 0.727 CB 1.015 12 residues pruned to eliminate duplicates Z: 12 3.564 1.594 0.318 0.178 0.636 0.364 N 1.186 Z: 7 2.725 1.531 0.382 0.364 0.667 0.500 CB 0.913 Z: 6 2.723 1.465 0.741 0.428 0.600 0.600 CB 0.858 Z: 9 7.537 1.743 0.272 0.830 1.000 0.625 CB 0.904 9 residues pruned to eliminate duplicates 6 1.644 1.170 0.239 0.456 0.800 0.400 N 0.663 ? 6 1.530 1.329 0.593 0.470 0.800 0.600 CB 0.416 ? Z: 11 4.454 1.439 0.297 0.513 0.800 0.500 CB 0.931 6 residues pruned to eliminate duplicates Z: 8 2.697 1.425 0.146 0.344 0.714 0.571 CB 1.035 6 1.662 1.369 0.503 0.374 0.800 0.400 CB 0.517 ? Z: 8 3.567 1.425 0.354 0.458 0.571 0.429 O 1.276 Z: 8 4.270 1.512 0.741 0.254 0.714 0.286 N 1.138 Z: 12 6.321 1.544 0.649 0.420 0.727 0.545 CB 1.118 6 residues pruned to eliminate duplicates Z: 7 5.099 1.449 -0.089 0.842 1.000 1.000 CA 1.176 Z: 9 4.274 1.463 0.441 0.471 0.625 0.625 CB 1.182 4 residues pruned to eliminate duplicates Z: 9 4.798 1.493 0.191 0.628 0.875 0.500 N 0.966 9 residues pruned to eliminate duplicates Z: 7 5.641 1.610 0.255 0.547 0.833 0.333 C 1.306 7 1.520 1.185 0.553 0.340 0.667 0.500 O 0.602 ? 6 1.804 1.445 0.763 0.845 1.000 0.800 CB 0.235 ? Z: 10 3.948 1.571 0.308 0.402 0.778 0.333 CB 0.912 Z: 6 8.548 1.782 0.534 0.735 0.800 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 8 3.546 1.498 0.249 0.305 0.857 0.429 CB 1.038 Z: 7 5.869 1.521 0.661 0.682 0.667 0.667 N 1.203 12 residues pruned to eliminate duplicates Z: 7 3.601 1.474 0.505 0.385 0.833 0.500 CB 0.898 Z: 16 4.084 1.267 0.719 0.168 0.733 0.267 CB 0.988 Z: 10 5.319 1.832 0.085 0.714 0.889 0.889 CB 0.826 17 residues pruned to eliminate duplicates Z: 8 2.832 1.477 0.439 0.208 0.714 0.571 CB 0.995 Z: 13 5.447 1.644 0.595 0.301 0.667 0.500 CB 1.122 Z: 16 10.023 1.627 0.689 0.598 0.867 0.400 CB 0.990 17 residues pruned to eliminate duplicates Z: 13 8.126 1.932 0.212 0.494 0.917 0.500 CB 1.099 13 residues pruned to eliminate duplicates Z: 7 4.200 1.452 0.407 0.391 0.833 0.333 O 1.131 Z: 13 4.953 1.664 0.172 0.255 0.833 0.417 CB 1.165 13 residues pruned to eliminate duplicates Z: 26 13.085 1.791 0.476 0.452 0.800 0.480 CB 1.300 24 residues pruned to eliminate duplicates Z: 12 6.420 1.593 0.569 0.432 0.727 0.455 CB 1.143 12 residues pruned to eliminate duplicates Z: 13 11.377 1.598 0.366 0.704 0.917 0.667 N 1.364 13 residues pruned to eliminate duplicates Z: 7 2.994 1.403 0.545 0.398 0.667 0.500 CB 0.943 Z: 9 6.382 1.391 0.490 0.616 1.000 0.750 CB 0.975 Z: 12 11.032 1.715 0.477 0.600 0.909 0.818 N 1.313 12 residues pruned to eliminate duplicates 7 1.826 1.215 0.683 0.247 0.833 0.333 CB 0.585 ? Z: 6 4.395 1.256 0.607 0.855 0.800 0.800 N 0.898 Z: 6 6.499 1.533 0.535 0.383 1.000 0.600 O 1.398 6 1.149 0.968 0.458 0.256 0.800 0.600 O 0.602 ? Z: 11 2.776 1.444 0.241 0.335 0.700 0.400 CB 0.838 Z: 7 2.959 1.278 0.364 0.348 1.000 0.667 CB 0.817 Z: 10 7.011 1.581 0.602 0.503 0.778 0.667 CB 1.183 Z: 13 5.750 1.537 0.458 0.417 0.833 0.667 CB 0.969 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 5.802 1.648 0.549 0.308 0.737 0.421 CB 0.875 20 residues pruned to eliminate duplicates Z: 6 2.507 1.325 0.799 0.277 0.600 0.400 N 1.009 6 residues pruned to eliminate duplicates Z: 11 7.956 1.817 0.435 0.395 0.800 0.600 CB 1.347 11 residues pruned to eliminate duplicates Z: 14 8.375 1.814 0.766 0.469 0.692 0.538 CB 1.081 16 residues pruned to eliminate duplicates Z: 7 3.771 1.277 0.508 0.404 0.833 0.000 CA 1.061 5 residues pruned to eliminate duplicates Z: 6 5.139 1.643 0.135 0.419 1.000 0.400 CB 1.341 Z: 6 2.616 1.297 0.565 0.315 1.000 0.200 N 0.707 6 residues pruned to eliminate duplicates Z: 8 3.511 1.472 0.520 0.547 1.000 0.571 CB 0.567 8 residues pruned to eliminate duplicates Z: 7 2.543 1.525 0.512 0.620 0.833 0.500 CB 0.482 7 residues pruned to eliminate duplicates Z: 8 2.043 1.176 0.697 0.101 0.714 0.143 N 0.902 Z: 6 4.114 1.473 0.488 0.453 0.800 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 12 12.599 1.806 0.295 0.598 1.000 0.727 CB 1.480 10 residues pruned to eliminate duplicates Z: 7 6.126 1.551 0.290 0.703 1.000 0.500 CB 1.038 Z: 9 6.863 1.709 0.335 0.791 0.875 0.625 CB 0.942 9 residues pruned to eliminate duplicates Z: 8 5.860 1.807 0.537 0.689 0.714 0.429 CB 0.939 8 residues pruned to eliminate duplicates Z: 9 9.499 1.697 0.823 0.633 0.875 0.500 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 8.844 1.720 0.933 0.818 1.000 0.778 CB 0.673 10 residues pruned to eliminate duplicates Z: 8 6.902 1.851 0.971 0.829 0.857 0.714 CB 0.628 8 residues pruned to eliminate duplicates Z: 10 8.785 1.758 0.737 0.746 1.000 0.667 CB 0.769 10 residues pruned to eliminate duplicates Z: 8 8.471 1.870 0.612 0.851 1.000 0.857 CB 0.786 8 residues pruned to eliminate duplicates Z: 6 4.926 1.821 0.728 0.717 0.800 0.400 CB 0.719 Z: 9 6.569 1.619 0.649 0.751 1.000 0.500 CB 0.696 6 residues pruned to eliminate duplicates Z: 9 5.538 1.615 0.603 0.756 0.875 0.625 CB 0.688 9 residues pruned to eliminate duplicates Z: 7 5.874 1.554 0.301 0.405 1.000 0.333 CB 1.311 Z: 8 6.121 1.291 0.638 0.599 1.000 0.571 CB 0.995 Z: 9 6.778 1.313 0.608 0.631 1.000 0.375 CB 1.004 16 residues pruned to eliminate duplicates Z: 7 2.692 1.203 0.623 0.764 0.667 0.500 N 0.668 7 residues pruned to eliminate duplicates Z: 8 2.744 1.351 -0.001 0.547 0.857 0.429 N 0.856 8 residues pruned to eliminate duplicates Z: 9 2.622 1.350 0.172 0.431 0.625 0.500 CB 1.007 9 residues pruned to eliminate duplicates Z: 6 4.407 1.494 0.302 0.542 0.800 0.600 O 1.216 Z: 9 3.493 1.481 0.136 0.460 0.625 0.500 O 1.224 15 residues pruned to eliminate duplicates Z: 9 5.236 1.529 0.372 0.460 0.750 0.625 N 1.226 9 residues pruned to eliminate duplicates Z: 7 4.174 1.500 0.440 0.592 0.833 0.667 CB 0.867 7 residues pruned to eliminate duplicates Z: 8 4.991 1.395 0.772 0.726 0.857 0.429 CB 0.726 7 residues pruned to eliminate duplicates Z: 7 6.605 1.250 0.637 0.838 1.000 0.833 CB 0.985 7 residues pruned to eliminate duplicates Z: 8 4.785 1.343 0.585 0.619 0.857 0.714 CB 0.885 7 residues pruned to eliminate duplicates Z: 7 4.847 1.200 0.787 0.524 1.000 0.667 CB 0.901 Z: 6 4.070 1.299 0.700 0.644 0.800 0.800 CB 0.900 6 residues pruned to eliminate duplicates Z: 9 8.107 1.649 0.310 0.755 0.875 0.500 CB 1.209 10 residues pruned to eliminate duplicates Z: 8 10.028 1.710 0.259 0.854 1.000 1.000 CB 1.300 8 residues pruned to eliminate duplicates Z: 9 9.678 1.565 0.573 0.799 1.000 0.750 CB 1.070 9 residues pruned to eliminate duplicates Z: 11 4.845 1.592 0.091 0.539 0.900 0.400 CB 0.944 11 residues pruned to eliminate duplicates Z: 7 3.728 1.684 0.091 0.686 0.833 0.500 CB 0.839 7 residues pruned to eliminate duplicates Z: 6 7.900 1.871 0.299 0.782 1.000 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 7.737 1.725 0.377 0.717 1.000 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 9 8.050 1.680 0.426 0.708 0.875 0.500 CB 1.124 9 residues pruned to eliminate duplicates Z: 9 6.762 1.861 0.227 0.420 0.875 0.625 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 13.913 1.864 0.758 0.860 1.000 0.800 N 1.396 7 residues pruned to eliminate duplicates Z: 7 8.970 1.732 0.566 0.714 0.833 0.667 N 1.335 7 residues pruned to eliminate duplicates Z: 8 12.146 1.860 0.723 0.711 0.857 0.571 N 1.380 8 residues pruned to eliminate duplicates Z: 9 7.907 1.838 0.567 0.500 0.750 0.500 N 1.295 9 residues pruned to eliminate duplicates Z: 12 14.070 1.873 0.498 0.617 0.909 0.545 N 1.489 12 residues pruned to eliminate duplicates Z: 15 13.052 1.703 0.611 0.606 0.929 0.500 N 1.238 15 residues pruned to eliminate duplicates Z: 13 16.245 1.837 0.642 0.724 0.917 0.667 N 1.386 13 residues pruned to eliminate duplicates Z: 11 14.571 1.858 0.556 0.785 1.000 0.800 N 1.240 11 residues pruned to eliminate duplicates Z: 10 14.909 1.957 0.560 0.782 0.889 0.667 N 1.429 10 residues pruned to eliminate duplicates Z: 6 2.834 1.655 0.476 0.556 0.600 0.600 CB 0.819 6 residues pruned to eliminate duplicates Z: 9 7.665 1.673 0.644 0.748 0.875 0.750 CB 0.902 4 residues pruned to eliminate duplicates Z: 6 4.360 1.560 0.559 0.703 0.800 0.600 N 0.833 6 residues pruned to eliminate duplicates 6 1.714 1.525 0.198 0.492 0.800 0.200 CB 0.529 ? Z: 13 3.395 1.522 0.314 0.404 0.917 0.417 CB 0.592 12 residues pruned to eliminate duplicates Z: 8 4.539 1.484 0.430 0.706 0.857 0.286 CB 0.782 8 residues pruned to eliminate duplicates Z: 6 2.273 1.573 0.101 0.493 0.800 0.600 CB 0.738 6 residues pruned to eliminate duplicates Z: 14 3.762 1.613 0.194 0.319 0.769 0.308 CB 0.861 13 residues pruned to eliminate duplicates Z: 6 3.955 1.540 0.253 0.741 0.800 0.600 O 0.923 6 residues pruned to eliminate duplicates Z: 7 4.163 1.504 0.570 0.725 0.833 0.667 CB 0.705 9 residues pruned to eliminate duplicates Z: 7 3.907 1.259 0.597 0.766 1.000 0.667 CB 0.627 6 residues pruned to eliminate duplicates Z: 8 6.660 1.429 0.836 0.890 1.000 1.000 CB 0.691 6 residues pruned to eliminate duplicates Z: 6 7.940 1.900 0.280 0.479 1.000 0.400 CB 1.491 4 residues pruned to eliminate duplicates Z: 6 2.789 1.544 0.134 0.330 0.800 0.600 O 1.073 6 1.243 1.330 0.502 0.273 0.600 0.400 O 0.600 ? Z: 12 10.919 1.731 0.447 0.653 0.818 0.727 CB 1.393 12 residues pruned to eliminate duplicates Z: 21 12.040 2.026 0.271 0.436 0.750 0.600 CB 1.489 31 residues pruned to eliminate duplicates Z: 11 13.309 1.714 0.530 0.776 0.900 0.800 CB 1.398 11 residues pruned to eliminate duplicates Z: 6 9.697 1.999 0.341 0.816 0.800 0.600 CB 1.537 6 residues pruned to eliminate duplicates Z: 13 7.262 1.658 0.240 0.439 0.833 0.667 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 6.601 1.728 0.331 0.487 0.667 0.583 CB 1.259 13 residues pruned to eliminate duplicates Z: 11 9.219 1.762 0.363 0.591 0.800 0.600 N 1.391 11 residues pruned to eliminate duplicates Z: 10 2.967 1.573 0.272 0.322 0.556 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 9 9.977 1.565 0.716 0.633 0.875 0.625 CB 1.324 9 residues pruned to eliminate duplicates Z: 14 13.988 1.605 0.561 0.818 0.923 0.615 O 1.273 13 residues pruned to eliminate duplicates Z: 9 8.785 1.497 0.675 0.728 0.875 0.750 N 1.152 9 residues pruned to eliminate duplicates Z: 32 20.685 1.875 0.482 0.629 0.839 0.581 CB 1.413 41 residues pruned to eliminate duplicates Z: 15 24.161 2.006 0.594 0.897 1.000 0.857 CB 1.446 15 residues pruned to eliminate duplicates Z: 20 16.692 1.920 0.414 0.689 0.947 0.684 CB 1.252 20 residues pruned to eliminate duplicates Z: 28 11.825 1.702 0.446 0.460 0.852 0.556 CB 1.131 28 residues pruned to eliminate duplicates Z: 15 19.530 2.069 0.407 0.789 0.929 0.714 CB 1.498 15 residues pruned to eliminate duplicates Z: 15 18.261 2.064 0.538 0.775 0.857 0.643 CB 1.407 15 residues pruned to eliminate duplicates Z: 16 15.804 2.001 0.419 0.733 0.800 0.733 CB 1.458 16 residues pruned to eliminate duplicates Z: 14 24.710 2.079 0.629 0.834 1.000 0.769 CB 1.518 15 residues pruned to eliminate duplicates Z: 16 19.530 1.952 0.438 0.813 0.933 0.733 CB 1.466 16 residues pruned to eliminate duplicates Z: 16 22.198 2.059 0.736 0.769 0.867 0.600 CB 1.458 16 residues pruned to eliminate duplicates Z: 14 19.687 2.084 0.457 0.772 0.923 0.769 CB 1.532 14 residues pruned to eliminate duplicates Z: 19 15.775 1.951 0.401 0.652 0.889 0.611 CB 1.329 19 residues pruned to eliminate duplicates Z: 20 16.673 1.903 0.509 0.591 0.947 0.579 CB 1.288 20 residues pruned to eliminate duplicates Z: 21 14.990 1.888 0.402 0.595 0.850 0.550 CB 1.360 21 residues pruned to eliminate duplicates Z: 16 16.567 2.052 0.361 0.678 0.933 0.667 CB 1.394 16 residues pruned to eliminate duplicates Z: 30 16.426 1.797 0.328 0.635 0.966 0.552 CB 1.166 30 residues pruned to eliminate duplicates Z: 7 7.443 1.511 0.287 0.842 1.000 0.833 CB 1.165 7 residues pruned to eliminate duplicates Z: 6 9.786 1.621 0.638 0.806 1.000 1.000 CB 1.262 6 residues pruned to eliminate duplicates Z: 24 16.594 1.786 0.480 0.653 0.913 0.609 CB 1.244 24 residues pruned to eliminate duplicates Z: 6 8.555 1.600 0.597 0.611 1.000 0.600 O 1.349 6 residues pruned to eliminate duplicates Z: 10 7.020 1.866 0.515 0.508 1.000 0.556 CB 0.821 Z: 9 9.354 1.749 0.592 0.777 1.000 0.500 CB 0.930 Z: 11 9.212 1.610 0.531 0.811 0.900 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 6 11.589 1.604 0.869 0.831 1.000 0.600 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 5.910 1.716 0.543 0.746 0.833 0.833 CB 0.878 7 residues pruned to eliminate duplicates Z: 8 5.984 1.646 0.696 0.711 0.857 0.429 N 0.780 8 residues pruned to eliminate duplicates Z: 7 6.377 1.590 0.633 0.678 0.833 0.500 N 1.021 7 residues pruned to eliminate duplicates Z: 9 9.146 2.062 0.761 0.408 0.625 0.625 CB 1.570 18 residues pruned to eliminate duplicates Z: 7 4.836 1.589 0.491 0.301 1.000 0.500 N 1.041 7 residues pruned to eliminate duplicates Z: 12 11.861 1.955 0.577 0.446 0.909 0.727 N 1.348 10 residues pruned to eliminate duplicates Z: 8 5.567 1.469 0.437 0.398 1.000 0.286 N 1.110 8 residues pruned to eliminate duplicates Z: 23 13.947 1.853 0.459 0.412 0.909 0.682 N 1.326 29 residues pruned to eliminate duplicates Z: 6 3.686 1.586 0.503 0.416 0.600 0.200 CA 1.257 6 residues pruned to eliminate duplicates Z: 19 8.302 1.768 0.285 0.407 0.778 0.444 N 1.221 18 residues pruned to eliminate duplicates Z: 6 3.888 1.503 0.586 0.220 0.800 0.200 CA 1.266 6 residues pruned to eliminate duplicates Z: 12 6.313 1.851 0.115 0.396 0.818 0.273 CB 1.258 12 residues pruned to eliminate duplicates Z: 23 11.850 1.830 0.495 0.471 0.818 0.682 N 1.163 24 residues pruned to eliminate duplicates Z: 6 3.795 1.350 0.158 0.444 1.000 0.800 N 1.150 6 residues pruned to eliminate duplicates Z: 31 11.705 1.752 0.472 0.378 0.800 0.367 CB 1.179 28 residues pruned to eliminate duplicates Z: 6 3.887 1.710 0.333 0.197 0.800 0.200 CB 1.368 6 residues pruned to eliminate duplicates Z: 16 8.933 1.948 0.308 0.412 0.867 0.533 CB 1.146 16 residues pruned to eliminate duplicates Z: 18 9.486 1.940 0.208 0.437 0.882 0.529 CB 1.188 18 residues pruned to eliminate duplicates Z: 19 11.263 1.897 0.268 0.449 0.889 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 9 5.602 1.812 0.499 0.418 0.750 0.375 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 6.089 1.814 0.386 0.495 0.857 0.286 CB 1.073 8 residues pruned to eliminate duplicates Z: 19 10.388 1.840 0.553 0.531 0.833 0.556 CB 0.997 19 residues pruned to eliminate duplicates Z: 23 13.912 1.884 0.540 0.465 0.909 0.500 CB 1.165 23 residues pruned to eliminate duplicates Z: 26 12.235 1.845 0.440 0.564 0.920 0.400 CB 0.942 26 residues pruned to eliminate duplicates Z: 12 9.536 1.843 0.778 0.558 0.909 0.545 CB 0.912 12 residues pruned to eliminate duplicates Z: 15 10.578 1.755 0.692 0.685 0.857 0.500 CB 0.937 15 residues pruned to eliminate duplicates Z: 12 7.149 1.816 0.568 0.533 0.727 0.364 CB 1.007 12 residues pruned to eliminate duplicates Z: 8 4.874 1.779 0.186 0.676 0.714 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 10 12.135 1.871 0.472 0.788 0.889 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 23 14.341 1.832 0.328 0.725 0.955 0.682 CB 1.074 23 residues pruned to eliminate duplicates Z: 16 8.448 1.642 0.322 0.581 0.800 0.467 CB 1.161 16 residues pruned to eliminate duplicates Z: 34 14.043 1.843 0.420 0.568 0.758 0.485 CB 1.155 34 residues pruned to eliminate duplicates Z: 14 7.225 1.643 0.873 0.435 0.769 0.154 CB 0.905 24 residues pruned to eliminate duplicates Z: 10 14.172 1.755 0.819 0.727 0.889 0.222 CB 1.357 11 residues pruned to eliminate duplicates Z: 18 15.041 1.704 0.566 0.785 0.882 0.471 CB 1.206 18 residues pruned to eliminate duplicates Z: 9 7.659 1.811 0.591 0.628 0.750 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 7 5.779 1.603 0.632 0.388 0.833 0.333 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 3.614 1.709 0.410 0.317 0.600 0.200 CB 1.369 6 residues pruned to eliminate duplicates Z: 9 4.902 1.682 0.551 0.513 0.625 0.000 N 1.050 9 residues pruned to eliminate duplicates Z: 13 14.901 1.774 0.495 0.601 1.000 0.750 CB 1.472 11 residues pruned to eliminate duplicates Z: 6 3.252 1.365 0.709 0.283 0.800 0.600 CA 0.996 6 residues pruned to eliminate duplicates Z: 8 8.035 1.924 0.356 0.421 0.857 0.571 CB 1.475 8 residues pruned to eliminate duplicates Z: 13 11.025 1.789 0.329 0.467 0.917 0.500 CB 1.509 13 residues pruned to eliminate duplicates Z: 8 9.783 1.907 0.371 0.567 1.000 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 17 9.963 1.694 0.421 0.389 0.875 0.500 O 1.330 12 residues pruned to eliminate duplicates Z: 8 3.497 1.518 -0.114 0.584 0.857 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 16 8.811 1.806 0.424 0.278 0.800 0.333 CB 1.421 16 residues pruned to eliminate duplicates Z: 12 10.025 1.834 0.211 0.441 1.000 0.455 O 1.446 12 residues pruned to eliminate duplicates Z: 20 8.832 1.771 0.224 0.328 0.789 0.368 CB 1.430 25 residues pruned to eliminate duplicates Z: 6 2.606 1.439 -0.005 0.483 1.000 0.400 O 0.828 6 residues pruned to eliminate duplicates Z: 15 4.925 1.796 0.488 0.293 0.571 0.143 CB 1.087 15 residues pruned to eliminate duplicates Z: 13 6.119 1.661 0.317 0.282 0.917 0.500 CB 1.127 13 residues pruned to eliminate duplicates Z: 12 5.166 1.676 0.126 0.321 0.818 0.455 CB 1.230 12 residues pruned to eliminate duplicates Z: 7 3.485 1.437 0.246 0.389 0.833 0.667 CB 1.072 7 residues pruned to eliminate duplicates Z: 23 14.141 1.736 0.325 0.572 0.955 0.545 CB 1.280 23 residues pruned to eliminate duplicates Z: 11 8.886 1.472 0.313 0.791 1.000 0.600 N 1.127 11 residues pruned to eliminate duplicates Z: 12 9.669 1.479 0.836 0.714 0.909 0.818 N 0.973 10 residues pruned to eliminate duplicates Z: 9 8.543 1.557 0.399 0.792 1.000 0.750 CB 1.073 9 residues pruned to eliminate duplicates Z: 9 7.420 1.553 0.649 0.651 0.750 0.625 CB 1.187 9 residues pruned to eliminate duplicates Z: 12 9.454 1.497 0.586 0.711 1.000 0.455 CB 0.992 12 residues pruned to eliminate duplicates Z: 11 7.493 1.514 0.611 0.685 0.900 0.500 CB 0.911 11 residues pruned to eliminate duplicates Z: 17 10.203 1.496 0.668 0.584 0.938 0.562 CB 1.006 18 residues pruned to eliminate duplicates Z: 9 5.655 1.378 0.638 0.676 0.875 0.500 CB 0.861 Z: 7 12.823 1.841 0.654 0.801 1.000 0.833 CB 1.321 9 residues pruned to eliminate duplicates Z: 6 11.966 1.854 0.709 0.854 1.000 1.000 CB 1.247 6 residues pruned to eliminate duplicates Z: 8 8.284 1.629 1.057 0.660 0.857 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 10.256 1.738 0.652 0.569 1.000 0.250 CB 1.181 7 residues pruned to eliminate duplicates Z: 7 9.600 1.644 0.810 0.556 1.000 0.500 O 1.247 8 residues pruned to eliminate duplicates Z: 9 8.151 1.542 0.791 0.638 0.750 0.500 CB 1.223 8 residues pruned to eliminate duplicates Z: 12 6.024 1.655 0.633 0.404 0.818 0.455 CB 0.909 12 residues pruned to eliminate duplicates Z: 8 2.029 1.412 0.730 0.269 0.714 0.286 CB 0.572 Z: 6 5.317 1.453 0.320 0.859 1.000 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 11 4.428 1.637 0.216 0.405 0.700 0.300 O 1.110 11 residues pruned to eliminate duplicates Z: 14 6.298 1.838 0.226 0.311 0.692 0.308 CB 1.380 14 residues pruned to eliminate duplicates Z: 17 7.462 1.884 0.092 0.421 0.875 0.375 CB 1.126 17 residues pruned to eliminate duplicates Z: 22 8.591 1.765 0.250 0.385 0.810 0.381 CB 1.187 22 residues pruned to eliminate duplicates Z: 15 5.765 1.750 0.164 0.345 0.714 0.500 CB 1.254 15 residues pruned to eliminate duplicates Z: 13 4.331 1.739 0.327 0.196 0.583 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 16 7.666 1.721 0.370 0.432 0.867 0.333 CB 1.040 16 residues pruned to eliminate duplicates Z: 21 12.051 1.881 0.325 0.437 0.800 0.450 CB 1.442 23 residues pruned to eliminate duplicates 6 1.776 1.347 0.483 0.457 1.000 0.600 CB 0.415 ? Z: 8 7.522 1.684 0.460 0.450 0.857 0.857 CA 1.419 8 residues pruned to eliminate duplicates Z: 13 11.582 1.851 0.503 0.520 0.917 0.750 CB 1.286 28 residues pruned to eliminate duplicates Z: 6 7.235 1.673 0.368 0.732 1.000 0.800 CA 1.147 Z: 7 3.723 1.520 0.491 0.474 0.667 0.333 CA 1.033 7 residues pruned to eliminate duplicates Z: 10 9.917 1.824 0.701 0.497 0.889 0.556 CB 1.202 25 residues pruned to eliminate duplicates Z: 8 3.673 1.465 0.671 0.423 0.714 0.286 CB 0.860 8 residues pruned to eliminate duplicates Z: 16 13.417 1.784 0.509 0.576 0.867 0.667 CB 1.379 16 residues pruned to eliminate duplicates Z: 13 6.397 1.585 0.372 0.454 0.750 0.417 CB 1.186 23 residues pruned to eliminate duplicates Z: 13 19.604 1.859 0.679 0.725 1.000 0.833 CB 1.479 13 residues pruned to eliminate duplicates Z: 16 18.232 1.769 0.723 0.638 0.933 0.667 CB 1.455 16 residues pruned to eliminate duplicates Z: 11 15.124 1.759 0.615 0.727 1.000 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 23 13.435 1.738 0.448 0.566 0.773 0.500 CB 1.382 23 residues pruned to eliminate duplicates Z: 15 14.984 1.787 0.633 0.601 0.929 0.786 CB 1.342 15 residues pruned to eliminate duplicates Z: 21 18.418 1.832 0.594 0.569 0.950 0.650 CB 1.388 21 residues pruned to eliminate duplicates Z: 17 14.682 1.753 0.593 0.635 0.875 0.625 CB 1.323 17 residues pruned to eliminate duplicates Z: 17 14.165 1.764 0.594 0.556 0.875 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 17 14.700 1.735 0.622 0.574 0.938 0.625 CB 1.297 17 residues pruned to eliminate duplicates Z: 21 16.985 1.818 0.628 0.489 0.950 0.500 CB 1.365 21 residues pruned to eliminate duplicates Z: 26 15.621 1.737 0.535 0.449 0.920 0.520 CB 1.342 26 residues pruned to eliminate duplicates Z: 19 17.729 1.832 0.463 0.577 1.000 0.722 CB 1.447 19 residues pruned to eliminate duplicates Z: 21 16.907 1.805 0.528 0.582 0.950 0.550 CB 1.334 22 residues pruned to eliminate duplicates Z: 6 3.780 1.859 0.409 0.366 0.800 0.400 CB 0.932 Z: 7 4.627 1.376 0.415 0.450 0.833 0.667 N 1.226 8 residues pruned to eliminate duplicates 394 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 6 E: 7 F: 12 G: 9 H: 7 I: 6 J: 12 K: 7 L: 8 M: 9 N: 8 O: 7 P: 7 Q: 9 R: 13 S: 20 T: 30 U: 10 V: 7 W: 38 X: 25 Y: 9 Z: 25 Z: 13 Z: 51 Z: 16 CC for partial structure against native data = 18.67 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.467, Connect. = 0.690 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.747 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.751 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.755 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.763 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3022 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 693 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.495 1.801 0.380 0.880 1.000 0.900 CB 1.522 B: 7 6.590 1.904 0.510 0.503 0.667 0.333 CB 1.400 C: 16 6.451 1.710 0.325 0.345 0.800 0.333 N 1.087 D: 12 15.189 2.086 0.290 0.728 0.909 0.818 CB 1.525 E: 7 16.081 1.977 0.512 0.797 1.000 1.000 O 1.693 F: 17 7.354 1.645 0.548 0.374 0.750 0.625 CB 1.102 18 residues pruned to eliminate duplicates G: 19 9.012 1.844 0.530 0.416 0.778 0.389 CB 1.057 H: 7 3.496 1.981 0.091 0.460 0.500 0.500 CB 1.376 I: 6 4.448 1.778 0.498 0.554 0.800 0.600 CB 0.886 J: 9 18.146 1.807 0.845 0.910 1.000 0.875 CB 1.365 K: 13 11.538 2.038 0.164 0.528 0.917 0.667 CB 1.490 13 residues pruned to eliminate duplicates L: 11 5.999 1.753 0.206 0.474 0.700 0.300 CB 1.317 M: 8 3.358 1.735 0.342 0.313 0.571 0.571 CB 1.174 N: 11 11.180 1.650 0.207 0.742 1.000 0.700 C 1.430 O: 32 14.004 1.889 0.245 0.545 0.871 0.613 CB 1.176 19 residues pruned to eliminate duplicates P: 7 3.083 1.511 0.399 0.250 0.833 0.500 CB 0.953 Q: 9 15.429 1.812 0.576 0.877 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates R: 12 10.812 1.648 0.816 0.778 0.727 0.455 CB 1.172 12 residues pruned to eliminate duplicates S: 19 10.959 1.821 0.542 0.428 0.833 0.611 CB 1.190 T: 10 7.128 1.679 0.251 0.869 1.000 0.889 CB 0.826 U: 10 13.832 1.727 0.666 0.863 0.889 0.778 CB 1.322 9 residues pruned to eliminate duplicates V: 23 20.551 1.759 0.498 0.827 0.955 0.773 CB 1.313 21 residues pruned to eliminate duplicates W: 14 7.826 2.053 0.200 0.504 0.846 0.615 CB 1.037 14 residues pruned to eliminate duplicates X: 9 5.042 1.587 0.220 0.308 0.875 0.625 O 1.302 Y: 6 3.698 1.596 0.328 0.582 0.800 0.800 CB 0.902 Z: 11 4.847 1.937 0.140 0.469 0.700 0.500 CB 1.024 Z: 14 12.017 1.721 0.428 0.454 0.923 0.615 N 1.540 Z: 6 10.872 1.956 0.486 0.702 1.000 0.400 CB 1.392 Z: 6 2.078 1.646 0.127 0.437 0.600 0.400 CB 0.891 Z: 14 9.316 1.651 0.547 0.782 0.769 0.692 CB 1.026 14 residues pruned to eliminate duplicates Z: 10 10.115 2.054 0.353 0.511 0.778 0.556 CB 1.543 10 residues pruned to eliminate duplicates Z: 11 9.171 1.854 0.465 0.653 0.800 0.800 CB 1.157 11 residues pruned to eliminate duplicates Z: 9 7.331 1.960 0.124 0.556 0.750 0.375 N 1.486 10 residues pruned to eliminate duplicates Z: 6 4.177 1.794 -0.134 0.291 1.000 0.400 N 1.520 6 residues pruned to eliminate duplicates Z: 6 10.793 1.773 0.944 0.790 0.800 0.600 CB 1.357 Z: 9 3.943 1.721 0.298 0.260 0.750 0.625 CB 1.095 Z: 8 9.977 1.630 0.261 0.912 1.000 0.857 N 1.300 5 residues pruned to eliminate duplicates Z: 15 17.048 1.758 0.637 0.879 0.929 0.786 N 1.236 Z: 7 2.724 1.740 0.077 0.245 0.833 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 7.614 1.805 0.443 0.655 1.000 0.800 CB 1.132 Z: 6 5.933 1.598 0.166 0.669 1.000 0.600 CA 1.219 6 residues pruned to eliminate duplicates Z: 16 17.107 1.794 0.490 0.824 0.933 0.800 CB 1.337 16 residues pruned to eliminate duplicates Z: 13 12.509 1.748 0.631 0.519 0.833 0.667 N 1.492 13 residues pruned to eliminate duplicates Z: 9 4.709 1.619 0.507 0.778 0.750 0.625 CB 0.712 Z: 14 4.522 1.720 0.148 0.423 0.692 0.385 CB 0.994 Z: 6 3.094 1.667 0.871 0.387 0.800 0.600 CB 0.626 6 0.995 1.773 0.819 0.840 1.000 0.400 CB 0.103 ? Z: 6 6.652 1.861 0.307 0.516 0.800 0.800 CB 1.505 Z: 8 5.650 1.453 0.413 0.727 0.857 0.857 CB 0.989 Z: 11 7.015 1.735 0.521 0.369 0.700 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 10 9.499 1.498 0.479 0.848 1.000 0.667 O 1.061 8 residues pruned to eliminate duplicates Z: 15 7.345 1.590 0.549 0.747 0.857 0.429 CB 0.746 Z: 6 5.547 2.066 0.195 0.351 0.800 0.600 CB 1.475 7 residues pruned to eliminate duplicates Z: 7 7.671 1.791 0.230 0.809 1.000 0.833 CB 1.086 Z: 9 11.350 2.067 0.253 0.598 0.875 0.750 CB 1.614 9 residues pruned to eliminate duplicates Z: 14 7.921 1.744 0.527 0.731 0.846 0.538 CB 0.792 14 residues pruned to eliminate duplicates Z: 6 4.087 1.900 0.083 0.273 0.800 0.400 N 1.437 Z: 6 2.385 1.822 0.447 0.845 1.000 0.600 CB 0.301 Z: 6 3.487 1.626 0.084 0.801 1.000 0.600 CB 0.680 Z: 21 10.421 1.909 0.118 0.474 0.950 0.550 CB 1.180 24 residues pruned to eliminate duplicates Z: 10 4.546 1.487 0.125 0.239 1.000 0.556 O 1.226 9 residues pruned to eliminate duplicates Z: 17 11.856 1.705 0.435 0.806 0.875 0.625 CB 1.060 17 residues pruned to eliminate duplicates Z: 6 2.130 1.327 0.854 0.467 0.600 0.400 CB 0.667 Z: 15 6.481 1.759 0.135 0.515 0.786 0.571 CB 1.088 12 residues pruned to eliminate duplicates Z: 14 12.790 1.812 0.488 0.508 1.000 0.615 CB 1.305 15 residues pruned to eliminate duplicates Z: 6 6.784 1.961 0.420 0.647 0.800 0.800 CB 1.187 Z: 10 5.237 1.541 0.540 0.430 0.778 0.667 CB 1.017 Z: 13 12.070 2.003 0.324 0.602 1.000 0.750 CB 1.192 13 residues pruned to eliminate duplicates Z: 6 7.902 1.714 0.440 0.855 1.000 1.000 CB 1.057 7 residues pruned to eliminate duplicates Z: 23 13.886 1.794 0.504 0.733 0.864 0.500 CB 1.030 23 residues pruned to eliminate duplicates Z: 10 7.479 1.563 0.266 0.837 0.889 0.889 CB 1.059 9 residues pruned to eliminate duplicates Z: 7 5.485 2.108 -0.129 0.589 0.667 0.500 N 1.680 Z: 10 5.865 1.672 0.500 0.424 0.667 0.556 O 1.265 10 residues pruned to eliminate duplicates Z: 8 2.578 1.664 0.094 0.090 0.714 0.429 CB 1.269 8 residues pruned to eliminate duplicates Z: 6 2.283 1.625 0.191 0.569 1.000 0.600 CB 0.493 Z: 7 5.975 1.473 0.504 0.809 0.833 0.667 N 1.009 Z: 13 10.952 1.680 0.169 0.849 0.917 0.833 CB 1.302 11 residues pruned to eliminate duplicates Z: 7 9.356 1.589 0.608 0.818 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 5.340 1.557 0.553 0.431 1.000 0.200 C 1.061 Z: 6 4.714 1.681 0.184 0.761 1.000 0.800 CB 0.840 Z: 10 10.824 1.808 0.384 0.604 0.889 0.667 CB 1.470 6 residues pruned to eliminate duplicates Z: 16 13.578 1.980 0.335 0.515 0.933 0.800 CB 1.400 12 residues pruned to eliminate duplicates Z: 14 6.224 1.592 0.339 0.304 0.846 0.308 CB 1.190 14 residues pruned to eliminate duplicates Z: 10 3.769 1.895 0.212 0.439 0.556 0.556 CB 1.048 10 residues pruned to eliminate duplicates Z: 11 14.644 1.669 0.540 0.915 1.000 0.800 O 1.273 10 residues pruned to eliminate duplicates Z: 10 9.778 1.769 0.562 0.599 0.778 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 7 8.377 1.555 0.487 0.712 1.000 0.667 CB 1.220 Z: 26 10.147 1.799 0.364 0.423 0.800 0.480 CB 1.119 14 residues pruned to eliminate duplicates Z: 6 4.072 1.844 0.111 0.657 0.800 0.400 CB 0.960 Z: 8 3.129 1.475 0.584 0.201 0.714 0.286 N 1.011 Z: 9 10.197 1.888 0.652 0.613 0.750 0.625 CB 1.385 Z: 9 9.442 1.643 0.747 0.763 0.875 0.875 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 2.151 1.566 0.413 0.105 0.667 0.500 N 0.985 Z: 7 4.252 1.384 0.793 0.654 0.833 0.333 CB 0.728 Z: 6 3.710 1.321 0.314 0.849 0.800 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 8 4.133 1.204 0.607 0.674 0.857 0.571 CB 0.803 7 residues pruned to eliminate duplicates Z: 9 5.209 1.935 -0.095 0.622 0.875 0.625 CB 1.072 Z: 10 7.836 1.671 0.646 0.414 0.889 0.444 N 1.169 Z: 21 14.526 1.845 0.543 0.447 0.900 0.650 CB 1.338 16 residues pruned to eliminate duplicates Z: 6 4.675 1.433 0.867 0.485 0.800 0.400 N 0.992 Z: 7 4.394 1.973 -0.182 0.351 1.000 0.333 CB 1.305 7 residues pruned to eliminate duplicates Z: 8 7.132 1.954 0.003 0.651 0.857 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 7 6.197 1.633 0.083 0.857 1.000 0.667 CB 1.054 Z: 12 5.240 1.781 0.101 0.903 1.000 1.000 CB 0.574 Z: 17 9.273 1.879 0.599 0.381 0.750 0.500 CB 1.168 17 residues pruned to eliminate duplicates Z: 7 2.413 1.107 0.043 0.601 0.833 0.333 C 0.929 Z: 20 7.792 1.725 0.290 0.389 0.789 0.263 CB 1.145 6 residues pruned to eliminate duplicates Z: 11 6.051 1.895 -0.025 0.687 0.900 0.500 CB 0.969 9 residues pruned to eliminate duplicates Z: 13 6.270 1.575 0.373 0.358 0.917 0.500 CB 1.064 13 residues pruned to eliminate duplicates Z: 14 17.671 1.653 0.688 0.847 1.000 0.615 CB 1.304 11 residues pruned to eliminate duplicates Z: 9 4.668 1.430 0.889 0.326 0.625 0.375 N 1.183 Z: 8 5.213 1.582 0.371 0.808 0.857 0.714 CB 0.810 Z: 11 9.521 1.736 0.317 0.839 0.900 0.600 CB 1.093 Z: 8 11.805 1.801 0.763 0.731 0.857 0.714 N 1.332 8 residues pruned to eliminate duplicates Z: 11 6.284 1.621 0.525 0.524 0.800 0.800 CB 0.982 10 residues pruned to eliminate duplicates Z: 8 6.218 1.996 0.391 0.475 0.714 0.571 CB 1.215 13 residues pruned to eliminate duplicates Z: 6 5.529 1.628 0.236 0.872 1.000 0.600 N 0.895 12 residues pruned to eliminate duplicates Z: 7 4.435 1.397 0.275 0.425 1.000 0.333 CB 1.098 Z: 10 9.893 1.801 0.316 0.610 1.000 0.889 CB 1.252 9 residues pruned to eliminate duplicates Z: 7 2.593 1.559 0.831 0.393 0.833 0.333 CB 0.498 Z: 6 4.514 1.509 0.370 0.399 1.000 0.800 CB 1.085 Z: 8 9.864 1.494 0.641 0.809 1.000 1.000 N 1.163 7 residues pruned to eliminate duplicates Z: 10 5.398 1.645 0.140 0.783 1.000 0.667 CB 0.748 Z: 6 3.257 1.426 0.396 0.361 0.800 0.600 N 1.062 Z: 10 9.206 1.927 0.234 0.581 0.889 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 18 9.114 1.700 0.415 0.487 0.941 0.706 CB 0.989 Z: 12 3.846 1.513 0.716 0.244 0.545 0.364 CB 1.102 Z: 9 5.370 1.744 0.144 0.697 0.875 0.500 CB 0.909 7 residues pruned to eliminate duplicates Z: 10 10.587 1.714 0.487 0.800 1.000 0.667 CB 1.066 10 residues pruned to eliminate duplicates Z: 7 8.412 1.450 0.433 0.846 1.000 0.500 CB 1.228 Z: 6 7.536 1.623 0.105 0.883 1.000 1.000 CB 1.358 6 residues pruned to eliminate duplicates Z: 8 3.939 1.690 0.431 0.556 1.000 0.714 CB 0.583 8 residues pruned to eliminate duplicates Z: 9 5.437 1.834 0.528 0.416 0.875 0.500 CB 0.855 9 residues pruned to eliminate duplicates Z: 6 4.870 1.359 0.573 0.844 0.800 0.400 CB 0.948 Z: 6 4.843 2.052 -0.241 0.764 0.800 0.600 CB 1.376 7 residues pruned to eliminate duplicates Z: 12 17.265 1.865 0.494 0.861 1.000 0.727 CB 1.373 11 residues pruned to eliminate duplicates Z: 7 6.880 1.836 0.390 0.667 1.000 1.000 CB 0.944 7 residues pruned to eliminate duplicates Z: 8 3.306 1.424 0.246 0.341 0.857 0.571 N 0.977 Z: 11 10.944 1.689 0.309 0.687 1.000 0.800 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 3.393 1.428 0.741 0.403 0.800 0.800 CA 0.845 Z: 10 13.655 1.743 0.776 0.878 0.778 0.667 CB 1.371 10 residues pruned to eliminate duplicates Z: 9 4.026 1.575 0.294 0.485 0.750 0.375 CB 0.946 Z: 6 5.186 1.606 0.276 0.802 0.800 0.600 N 1.086 7 residues pruned to eliminate duplicates 8 1.952 1.298 0.514 0.215 0.571 0.286 N 0.919 ? Z: 10 4.786 1.640 0.029 0.787 1.000 0.778 CB 0.734 6 residues pruned to eliminate duplicates Z: 14 17.816 1.871 0.750 0.750 0.846 0.462 CB 1.427 14 residues pruned to eliminate duplicates Z: 16 12.086 1.658 0.725 0.607 0.867 0.600 CB 1.137 16 residues pruned to eliminate duplicates Z: 11 5.547 1.532 0.463 0.477 0.800 0.500 CB 1.001 12 residues pruned to eliminate duplicates Z: 13 10.877 1.619 0.364 0.715 0.917 0.750 CB 1.277 12 residues pruned to eliminate duplicates Z: 9 3.806 1.687 0.017 0.509 0.750 0.500 CB 1.037 Z: 7 2.725 1.519 0.441 0.257 0.667 0.500 N 1.007 Z: 8 5.774 1.414 0.276 0.720 1.000 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 3.556 1.169 0.151 0.742 1.000 0.600 CB 0.951 Z: 7 5.916 1.592 0.319 0.658 0.833 0.667 CB 1.192 7 residues pruned to eliminate duplicates Z: 14 7.051 1.545 0.299 0.594 0.769 0.538 CB 1.159 14 residues pruned to eliminate duplicates Z: 6 2.455 1.538 -0.015 0.286 0.800 0.400 N 1.153 Z: 8 5.732 1.629 0.440 0.827 1.000 0.857 CB 0.696 8 residues pruned to eliminate duplicates Z: 6 3.634 1.397 0.481 0.418 0.800 0.400 N 1.069 Z: 8 2.462 1.247 0.518 0.260 0.714 0.286 N 0.905 Z: 8 5.446 1.613 0.905 0.364 0.571 0.286 CB 1.358 Z: 8 2.284 1.621 0.169 0.452 0.714 0.429 CB 0.670 8 residues pruned to eliminate duplicates Z: 8 3.070 1.324 0.398 0.347 0.857 0.429 CB 0.863 Z: 7 6.885 1.592 0.506 0.846 1.000 0.833 CB 0.871 7 residues pruned to eliminate duplicates Z: 14 4.039 1.520 0.379 0.239 0.692 0.308 O 1.045 Z: 6 6.758 1.307 0.839 0.622 1.000 0.800 O 1.121 Z: 9 10.740 1.574 0.347 0.891 1.000 0.875 N 1.287 15 residues pruned to eliminate duplicates Z: 6 3.753 1.544 0.700 0.489 0.800 0.600 CB 0.808 Z: 8 3.653 1.425 0.700 0.387 0.714 0.571 CB 0.900 5 residues pruned to eliminate duplicates Z: 7 3.316 1.222 0.292 0.712 0.833 0.500 CB 0.849 Z: 6 2.119 1.525 0.180 0.297 0.600 0.400 CB 1.101 Z: 10 11.816 1.860 0.561 0.722 0.889 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 3.270 1.522 0.750 0.250 0.571 0.286 CB 1.083 Z: 12 5.296 1.548 0.559 0.245 0.636 0.273 CB 1.395 Z: 7 4.924 1.541 0.274 0.581 1.000 0.500 O 0.947 7 residues pruned to eliminate duplicates Z: 9 2.693 1.460 0.247 0.287 0.625 0.375 CB 1.063 Z: 6 2.962 1.689 0.652 0.843 0.800 0.800 CB 0.442 5 residues pruned to eliminate duplicates Z: 6 4.922 1.210 1.016 0.791 1.000 0.800 N 0.699 Z: 10 10.415 1.564 0.523 0.868 0.889 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 3.702 1.683 0.371 0.461 0.800 0.600 CB 0.934 Z: 7 5.191 1.526 0.383 0.789 0.833 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 14 3.883 1.633 0.284 0.421 0.615 0.385 CB 0.906 Z: 6 5.256 1.148 0.788 0.851 1.000 0.800 CB 0.847 Z: 16 10.917 1.938 0.331 0.489 0.733 0.533 CB 1.507 16 residues pruned to eliminate duplicates Z: 24 12.240 1.875 0.321 0.375 0.870 0.391 CB 1.353 22 residues pruned to eliminate duplicates Z: 6 2.087 1.495 0.241 0.286 0.600 0.400 O 1.067 Z: 6 2.298 1.201 0.535 0.298 0.800 0.600 N 0.873 Z: 13 5.967 1.590 0.270 0.496 0.917 0.583 CB 0.935 Z: 6 2.292 1.428 0.559 0.405 0.800 0.600 CB 0.636 5 residues pruned to eliminate duplicates Z: 7 3.686 1.615 0.456 0.235 0.833 0.167 N 1.046 7 residues pruned to eliminate duplicates Z: 11 2.701 1.522 0.440 0.246 0.700 0.500 CB 0.746 Z: 12 9.886 1.576 0.319 0.804 1.000 0.818 N 1.100 12 residues pruned to eliminate duplicates Z: 6 2.304 1.353 0.055 0.535 0.800 0.600 N 0.872 6 residues pruned to eliminate duplicates Z: 8 3.889 1.360 0.637 0.513 0.714 0.286 CB 0.913 Z: 9 6.003 1.910 0.393 0.519 0.750 0.375 CB 1.043 7 residues pruned to eliminate duplicates Z: 14 6.777 1.791 0.585 0.406 0.615 0.462 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 5.656 1.476 0.550 0.701 0.857 0.714 CB 0.908 Z: 11 11.510 1.851 0.719 0.681 0.800 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 19 7.243 1.607 0.517 0.463 0.722 0.333 CB 1.007 19 residues pruned to eliminate duplicates 7 1.784 1.326 0.436 0.248 0.500 0.333 O 1.023 ? Z: 6 2.944 1.370 0.674 0.647 0.600 0.600 CB 0.834 6 1.764 1.090 0.676 0.327 0.800 0.400 N 0.653 ? Z: 14 9.894 1.669 0.636 0.487 0.846 0.692 CB 1.204 14 residues pruned to eliminate duplicates Z: 13 8.384 1.387 0.805 0.530 0.917 0.417 N 1.024 Z: 22 16.378 1.780 0.854 0.536 0.857 0.524 CB 1.219 31 residues pruned to eliminate duplicates Z: 8 4.637 1.728 0.256 0.423 0.857 0.714 CB 1.020 8 residues pruned to eliminate duplicates Z: 10 3.275 1.571 0.579 0.244 0.667 0.333 CB 0.888 Z: 6 2.825 1.480 0.293 0.337 0.800 0.400 N 0.986 Z: 15 3.555 1.468 0.289 0.288 0.714 0.286 CB 0.892 Z: 8 3.483 1.565 0.409 0.393 0.857 0.714 CB 0.780 Z: 10 5.490 1.595 0.658 0.440 0.778 0.444 CB 0.946 10 residues pruned to eliminate duplicates Z: 7 7.679 1.381 0.878 0.779 1.000 0.667 CB 0.945 13 residues pruned to eliminate duplicates Z: 7 3.912 1.579 0.261 0.788 1.000 0.833 CB 0.623 7 residues pruned to eliminate duplicates Z: 13 6.381 1.749 0.302 0.524 0.667 0.333 CB 1.184 13 residues pruned to eliminate duplicates Z: 13 3.952 1.569 0.266 0.260 0.750 0.417 CB 1.007 Z: 8 4.326 1.338 0.567 0.729 0.857 0.714 CB 0.740 Using tripeptides from previous cycle as seeds Z: 6 5.460 1.371 1.227 0.350 0.800 0.200 CA 1.176 Z: 6 6.710 1.400 0.740 0.625 1.000 0.800 N 1.095 5 residues pruned to eliminate duplicates Z: 8 7.068 1.423 0.634 0.491 1.000 0.714 CB 1.159 12 residues pruned to eliminate duplicates Z: 7 5.828 1.627 0.521 0.333 0.833 0.500 CB 1.385 7 residues pruned to eliminate duplicates Z: 11 10.056 1.705 0.575 0.418 0.900 0.700 CB 1.434 11 residues pruned to eliminate duplicates Z: 14 7.898 1.716 0.264 0.382 0.769 0.615 CB 1.489 20 residues pruned to eliminate duplicates Z: 7 9.710 1.967 0.140 0.639 1.000 1.000 CB 1.552 7 residues pruned to eliminate duplicates Z: 7 5.162 1.705 0.353 0.693 0.833 0.667 CB 0.919 7 residues pruned to eliminate duplicates Z: 9 5.740 1.718 0.299 0.507 1.000 0.375 CB 0.903 8 residues pruned to eliminate duplicates Z: 6 2.809 1.379 0.058 0.508 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates Z: 8 2.808 1.688 -0.064 0.304 0.857 0.571 CB 0.975 8 residues pruned to eliminate duplicates Z: 7 4.385 1.692 0.069 0.325 1.000 0.667 CB 1.201 8 residues pruned to eliminate duplicates 7 1.509 1.351 0.309 0.172 0.667 0.333 CB 0.778 ? 6 1.419 1.408 0.255 0.246 0.600 0.400 CB 0.803 ? Z: 6 4.337 1.676 -0.063 0.333 1.000 0.600 N 1.484 7 residues pruned to eliminate duplicates Z: 7 2.460 1.339 0.080 0.492 0.833 0.667 CB 0.841 7 residues pruned to eliminate duplicates Z: 9 3.931 1.541 -0.107 0.292 1.000 0.500 CB 1.276 9 residues pruned to eliminate duplicates Z: 6 3.633 1.461 0.553 0.258 0.800 0.200 O 1.181 4 residues pruned to eliminate duplicates Z: 21 5.766 1.624 0.218 0.250 0.850 0.300 CB 1.023 14 residues pruned to eliminate duplicates Z: 6 4.209 1.590 1.063 0.323 0.800 0.600 CB 0.871 Z: 7 9.247 1.493 0.615 0.867 1.000 0.667 N 1.145 Z: 6 6.972 1.394 0.514 0.837 1.000 0.800 N 1.105 6 residues pruned to eliminate duplicates Z: 7 5.895 1.482 0.317 0.706 0.833 0.500 N 1.227 14 residues pruned to eliminate duplicates Z: 12 9.532 1.720 0.278 0.524 0.909 0.545 CB 1.405 12 residues pruned to eliminate duplicates Z: 12 12.108 1.762 0.480 0.593 0.909 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 12 9.383 1.757 0.428 0.532 0.818 0.636 CB 1.336 12 residues pruned to eliminate duplicates Z: 28 14.072 1.803 0.432 0.443 0.889 0.593 CB 1.252 37 residues pruned to eliminate duplicates 6 1.335 1.666 0.048 0.437 0.800 0.800 CB 0.456 ? Z: 6 4.968 1.534 0.573 0.537 0.800 0.600 CB 1.110 Z: 6 4.934 1.808 0.253 0.849 1.000 0.600 CB 0.722 6 residues pruned to eliminate duplicates Z: 12 7.277 1.628 0.534 0.369 0.818 0.364 CB 1.235 12 residues pruned to eliminate duplicates Z: 13 8.063 1.692 0.599 0.440 0.833 0.417 CB 1.098 23 residues pruned to eliminate duplicates Z: 6 10.275 1.839 0.709 0.853 1.000 1.000 CB 1.080 Z: 8 7.294 1.789 0.578 0.842 0.857 0.857 CB 0.849 7 residues pruned to eliminate duplicates Z: 7 6.809 1.663 0.616 0.770 0.833 0.667 CB 0.978 7 residues pruned to eliminate duplicates Z: 6 2.966 1.892 0.168 0.700 0.800 0.400 CB 0.625 6 residues pruned to eliminate duplicates Z: 7 5.452 1.856 0.500 0.543 1.000 0.667 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 4.250 1.678 0.324 0.584 0.857 0.571 CB 0.779 8 residues pruned to eliminate duplicates Z: 9 6.867 1.717 0.608 0.744 1.000 0.625 CB 0.707 9 residues pruned to eliminate duplicates Z: 9 5.974 1.711 0.792 0.686 0.875 0.625 CB 0.664 9 residues pruned to eliminate duplicates Z: 6 3.647 1.522 0.870 0.689 1.000 0.800 CB 0.482 6 residues pruned to eliminate duplicates Z: 8 2.640 1.642 0.244 0.122 0.714 0.143 CB 1.100 Z: 6 3.691 1.699 0.137 0.468 0.800 0.200 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 3.680 1.479 0.285 0.502 0.800 0.000 CB 1.080 6 residues pruned to eliminate duplicates Z: 7 2.779 1.464 0.415 0.371 0.833 0.333 CB 0.755 6 residues pruned to eliminate duplicates Z: 8 6.608 1.479 0.179 0.860 1.000 0.857 N 1.054 Z: 7 3.422 1.523 0.152 0.796 0.667 0.667 N 0.921 7 residues pruned to eliminate duplicates Z: 10 3.403 1.427 0.334 0.576 0.778 0.222 CB 0.712 10 residues pruned to eliminate duplicates Z: 8 4.896 1.472 0.411 0.787 0.857 0.857 CB 0.807 8 residues pruned to eliminate duplicates Z: 7 5.732 1.482 0.504 0.794 1.000 0.833 CB 0.811 Z: 7 7.470 1.443 0.679 0.820 1.000 0.500 CB 0.953 6 residues pruned to eliminate duplicates Z: 10 4.303 1.301 0.648 0.571 0.778 0.556 N 0.803 6 residues pruned to eliminate duplicates Z: 7 2.693 1.367 0.702 0.532 0.500 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 7 8.232 1.811 0.542 0.858 1.000 1.000 CB 0.886 7 residues pruned to eliminate duplicates Z: 10 4.410 1.661 0.380 0.409 0.667 0.556 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 4.056 1.779 0.279 0.719 0.833 0.833 CB 0.717 7 residues pruned to eliminate duplicates Z: 10 7.491 1.634 0.476 0.773 0.778 0.778 CB 1.046 10 residues pruned to eliminate duplicates Z: 6 5.099 1.847 0.207 0.635 0.800 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 9 10.721 1.676 0.527 0.911 1.000 1.000 CB 1.050 9 residues pruned to eliminate duplicates Z: 9 10.782 1.701 0.506 0.884 1.000 0.750 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 15.569 2.102 0.677 0.680 1.000 1.000 CB 1.674 6 residues pruned to eliminate duplicates Z: 8 14.567 1.939 0.493 0.875 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 12.008 1.934 0.531 0.517 1.000 0.571 CB 1.507 8 residues pruned to eliminate duplicates Z: 10 9.591 1.906 0.351 0.412 0.889 0.667 CB 1.532 10 residues pruned to eliminate duplicates Z: 12 19.980 1.821 0.639 0.790 1.000 0.545 N 1.565 11 residues pruned to eliminate duplicates Z: 11 20.449 1.862 0.626 0.882 1.000 0.800 CB 1.545 12 residues pruned to eliminate duplicates Z: 12 17.690 1.855 0.545 0.846 0.909 0.727 CB 1.520 12 residues pruned to eliminate duplicates Z: 13 18.494 1.770 0.570 0.891 1.000 0.750 CB 1.381 12 residues pruned to eliminate duplicates Z: 12 20.115 1.853 0.547 0.856 1.000 0.545 N 1.560 12 residues pruned to eliminate duplicates Z: 13 18.194 1.796 0.454 0.904 1.000 0.917 CB 1.433 13 residues pruned to eliminate duplicates Z: 12 15.234 1.838 0.460 0.837 0.909 0.545 CB 1.408 12 residues pruned to eliminate duplicates Z: 11 4.667 1.448 0.503 0.487 0.900 0.600 CB 0.764 Z: 6 10.559 1.685 0.810 0.673 1.000 0.600 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 5.224 1.677 0.424 0.734 0.800 0.800 CB 0.991 6 residues pruned to eliminate duplicates Z: 8 3.995 1.557 0.627 0.565 0.857 0.286 CB 0.653 8 residues pruned to eliminate duplicates Z: 7 4.471 1.685 0.588 0.763 0.833 0.667 N 0.648 12 residues pruned to eliminate duplicates Z: 8 5.980 1.537 0.268 0.785 1.000 0.714 CB 0.903 Z: 8 7.702 1.706 0.378 0.890 1.000 0.857 CB 0.891 11 residues pruned to eliminate duplicates Z: 8 5.185 1.594 0.181 0.838 1.000 0.714 CB 0.778 8 residues pruned to eliminate duplicates Z: 10 3.358 1.478 0.420 0.488 0.667 0.556 CB 0.810 10 residues pruned to eliminate duplicates Z: 8 3.476 1.541 0.499 0.620 0.857 0.571 CB 0.592 7 residues pruned to eliminate duplicates Z: 6 4.906 1.542 0.334 0.860 0.800 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 8 3.701 1.569 0.651 0.464 0.571 0.429 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 8.077 1.421 0.840 0.755 1.000 0.571 CB 0.931 17 residues pruned to eliminate duplicates Z: 9 7.169 1.511 0.419 0.889 1.000 0.875 CB 0.851 8 residues pruned to eliminate duplicates Z: 8 9.319 1.589 0.626 0.882 1.000 0.857 CB 0.986 9 residues pruned to eliminate duplicates Z: 9 4.691 1.214 0.460 0.718 0.750 0.750 CB 1.025 8 residues pruned to eliminate duplicates Z: 7 5.603 1.719 0.305 0.391 1.000 0.333 CB 1.145 7 residues pruned to eliminate duplicates Z: 11 12.329 2.149 0.160 0.628 0.900 0.800 CB 1.540 11 residues pruned to eliminate duplicates Z: 14 10.999 2.020 0.200 0.669 0.846 0.692 CB 1.272 14 residues pruned to eliminate duplicates Z: 15 14.510 2.098 0.314 0.538 0.929 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 16 13.844 2.026 0.292 0.452 0.933 0.600 N 1.537 16 residues pruned to eliminate duplicates Z: 7 3.647 1.411 0.393 0.430 0.833 0.500 N 0.977 7 residues pruned to eliminate duplicates Z: 17 9.429 1.922 0.245 0.382 0.812 0.562 CB 1.375 17 residues pruned to eliminate duplicates Z: 17 9.721 1.952 0.101 0.428 0.875 0.625 CB 1.392 17 residues pruned to eliminate duplicates Z: 16 9.847 2.051 0.246 0.445 0.733 0.733 CB 1.435 16 residues pruned to eliminate duplicates Z: 20 12.260 1.951 0.333 0.404 0.842 0.632 CB 1.421 20 residues pruned to eliminate duplicates Z: 11 3.186 1.726 0.308 0.145 0.600 0.400 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 3.541 1.746 0.316 0.429 0.600 0.600 O 1.237 6 residues pruned to eliminate duplicates Z: 22 13.595 1.913 0.257 0.520 0.857 0.667 CB 1.411 22 residues pruned to eliminate duplicates Z: 6 3.785 1.598 0.097 0.471 0.800 0.800 CB 1.243 6 residues pruned to eliminate duplicates Z: 10 7.077 1.361 0.501 0.704 0.889 0.889 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 2.503 1.420 0.130 0.408 0.800 0.400 CB 0.961 Z: 12 9.449 1.593 0.303 0.780 0.818 0.727 CB 1.311 18 residues pruned to eliminate duplicates Z: 9 7.319 1.507 0.402 0.621 0.875 0.500 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 9.014 1.410 0.438 0.837 1.000 0.875 CB 1.175 8 residues pruned to eliminate duplicates Z: 15 12.687 1.584 0.504 0.750 0.857 0.571 N 1.329 15 residues pruned to eliminate duplicates 6 1.896 1.317 0.708 0.252 0.600 0.200 N 0.835 ? Z: 10 5.817 1.622 0.416 0.549 0.778 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 11 10.597 1.762 0.430 0.751 1.000 0.700 CB 1.063 9 residues pruned to eliminate duplicates Z: 10 10.401 1.718 0.313 0.837 1.000 0.778 CB 1.149 11 residues pruned to eliminate duplicates Z: 9 11.616 1.724 0.545 0.845 1.000 0.875 CB 1.147 9 residues pruned to eliminate duplicates Z: 10 9.179 1.752 0.166 0.862 1.000 0.889 CB 1.100 10 residues pruned to eliminate duplicates Z: 7 6.164 1.664 0.233 0.637 1.000 0.667 CA 1.079 7 residues pruned to eliminate duplicates Z: 12 5.171 1.607 0.762 0.452 0.727 0.455 CB 0.795 12 residues pruned to eliminate duplicates Z: 24 12.317 1.764 0.704 0.383 0.826 0.478 CB 1.171 31 residues pruned to eliminate duplicates Z: 6 5.632 1.558 0.622 0.324 1.000 0.600 CA 1.209 6 residues pruned to eliminate duplicates Z: 13 6.621 1.761 0.436 0.403 0.750 0.500 CB 1.117 13 residues pruned to eliminate duplicates Z: 29 9.990 1.804 0.384 0.392 0.714 0.429 CB 1.186 29 residues pruned to eliminate duplicates Z: 31 11.679 1.923 0.251 0.511 0.733 0.400 CB 1.195 31 residues pruned to eliminate duplicates Z: 12 7.961 1.928 0.471 0.554 0.727 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 17 9.326 1.986 0.157 0.454 0.875 0.562 CB 1.215 17 residues pruned to eliminate duplicates Z: 18 7.154 1.875 0.168 0.369 0.824 0.471 CB 1.107 18 residues pruned to eliminate duplicates Z: 15 6.983 1.923 0.205 0.473 0.786 0.571 CB 1.054 15 residues pruned to eliminate duplicates Z: 16 7.804 2.027 0.002 0.532 0.800 0.467 CB 1.203 16 residues pruned to eliminate duplicates Z: 19 8.024 1.925 0.239 0.358 0.722 0.389 CB 1.280 19 residues pruned to eliminate duplicates Z: 27 12.093 1.896 0.342 0.401 0.846 0.346 CB 1.223 27 residues pruned to eliminate duplicates Z: 15 9.663 2.088 0.205 0.493 0.857 0.500 CB 1.205 15 residues pruned to eliminate duplicates Z: 17 6.422 1.858 0.086 0.372 0.812 0.438 CB 1.123 17 residues pruned to eliminate duplicates Z: 20 8.126 1.912 0.361 0.422 0.684 0.421 CB 1.135 20 residues pruned to eliminate duplicates Z: 18 8.384 1.938 0.198 0.427 0.824 0.588 CB 1.147 18 residues pruned to eliminate duplicates Z: 19 10.376 1.884 0.428 0.580 0.889 0.667 CB 0.946 19 residues pruned to eliminate duplicates Z: 27 10.353 1.903 0.291 0.499 0.808 0.577 CB 1.024 27 residues pruned to eliminate duplicates Z: 18 12.652 1.950 0.396 0.621 0.824 0.529 CB 1.221 18 residues pruned to eliminate duplicates Z: 21 7.678 1.525 0.656 0.415 0.700 0.250 CB 1.061 Z: 21 13.943 1.749 0.516 0.806 0.850 0.600 CB 1.060 42 residues pruned to eliminate duplicates Z: 17 12.814 1.750 0.499 0.641 0.938 0.438 N 1.142 17 residues pruned to eliminate duplicates Z: 30 17.676 1.932 0.419 0.614 0.897 0.483 CB 1.198 30 residues pruned to eliminate duplicates Z: 28 16.794 1.867 0.426 0.618 0.889 0.593 CB 1.222 28 residues pruned to eliminate duplicates Z: 16 14.715 1.866 0.588 0.741 0.933 0.667 CB 1.107 16 residues pruned to eliminate duplicates Z: 11 7.183 1.769 0.507 0.666 0.700 0.300 CB 1.044 11 residues pruned to eliminate duplicates Z: 28 15.020 1.884 0.472 0.536 0.852 0.407 CB 1.182 28 residues pruned to eliminate duplicates Z: 29 11.812 1.888 0.389 0.472 0.893 0.393 CB 0.980 29 residues pruned to eliminate duplicates Z: 16 8.735 1.698 0.394 0.536 0.800 0.400 N 1.149 16 residues pruned to eliminate duplicates Z: 15 10.656 1.817 0.411 0.627 0.786 0.571 CB 1.254 15 residues pruned to eliminate duplicates Z: 14 12.355 1.778 0.663 0.603 0.769 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 30 13.462 1.894 0.220 0.632 0.862 0.586 CB 1.109 30 residues pruned to eliminate duplicates Z: 36 16.596 1.856 0.488 0.581 0.857 0.514 CB 1.096 36 residues pruned to eliminate duplicates Z: 18 12.895 1.711 0.589 0.690 0.882 0.529 CB 1.095 18 residues pruned to eliminate duplicates Z: 7 12.644 1.862 0.807 0.660 1.000 0.500 CB 1.322 Z: 9 9.387 1.801 0.655 0.646 0.875 0.375 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 3.378 1.588 1.066 0.217 0.600 0.400 N 1.070 6 residues pruned to eliminate duplicates Z: 12 11.090 1.786 0.516 0.515 0.818 0.636 O 1.488 9 residues pruned to eliminate duplicates Z: 10 13.193 1.915 0.381 0.638 1.000 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 10 14.789 1.896 0.493 0.609 1.000 0.667 CB 1.570 10 residues pruned to eliminate duplicates Z: 9 13.121 1.938 0.377 0.698 1.000 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 9 8.674 1.900 0.330 0.613 0.875 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 15.317 1.948 0.629 0.621 1.000 0.667 CB 1.436 10 residues pruned to eliminate duplicates Z: 12 11.221 1.891 0.490 0.548 0.909 0.727 CB 1.260 15 residues pruned to eliminate duplicates Z: 19 9.606 1.749 0.466 0.470 0.889 0.556 CB 1.024 19 residues pruned to eliminate duplicates Z: 10 10.132 2.003 0.499 0.507 1.000 0.889 CB 1.117 10 residues pruned to eliminate duplicates Z: 15 9.404 1.730 0.509 0.552 0.857 0.714 CB 1.067 15 residues pruned to eliminate duplicates Z: 11 5.692 1.740 0.198 0.419 0.800 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 23 10.773 1.719 0.262 0.574 0.864 0.636 CB 1.141 23 residues pruned to eliminate duplicates Z: 12 8.797 1.665 0.369 0.596 0.909 0.364 CB 1.168 12 residues pruned to eliminate duplicates Z: 8 4.606 1.638 0.331 0.445 0.857 0.286 CB 0.986 8 residues pruned to eliminate duplicates Z: 8 10.628 1.762 0.500 0.812 0.857 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 8.682 1.616 0.425 0.629 0.875 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 5.513 1.737 0.302 0.520 0.778 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 8 9.729 1.672 0.622 0.748 1.000 0.714 CB 1.087 8 residues pruned to eliminate duplicates Z: 9 8.360 1.645 0.622 0.666 0.875 0.250 N 1.086 9 residues pruned to eliminate duplicates Z: 7 2.604 1.157 0.434 0.523 1.000 0.500 CB 0.626 5 residues pruned to eliminate duplicates Z: 11 11.035 1.434 0.861 0.846 1.000 0.800 CB 0.971 16 residues pruned to eliminate duplicates Z: 6 15.216 1.867 0.841 0.791 1.000 0.800 CB 1.533 6 residues pruned to eliminate duplicates Z: 7 6.878 1.710 0.947 0.494 0.667 0.333 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 5.883 1.730 0.634 0.513 0.714 0.143 CB 1.087 8 residues pruned to eliminate duplicates Z: 8 9.406 1.608 1.045 0.438 0.857 0.286 N 1.345 8 residues pruned to eliminate duplicates Z: 7 5.701 1.584 0.522 0.545 0.833 0.333 N 1.109 7 residues pruned to eliminate duplicates 7 1.835 1.126 0.474 0.385 0.667 0.333 N 0.765 ? Z: 11 8.210 1.711 0.263 0.653 0.900 0.500 CB 1.158 8 residues pruned to eliminate duplicates Z: 10 11.584 1.780 0.299 0.812 1.000 0.778 O 1.273 11 residues pruned to eliminate duplicates Z: 11 13.565 1.702 0.842 0.810 0.900 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 18 7.088 1.629 0.428 0.423 0.706 0.353 CB 1.135 18 residues pruned to eliminate duplicates Z: 14 8.117 1.819 0.388 0.359 0.923 0.231 CB 1.124 14 residues pruned to eliminate duplicates Z: 13 7.551 1.844 0.372 0.414 0.833 0.417 CB 1.132 13 residues pruned to eliminate duplicates Z: 15 9.686 1.758 0.514 0.383 0.857 0.357 CB 1.286 15 residues pruned to eliminate duplicates Z: 14 9.334 1.934 0.289 0.402 0.923 0.462 CB 1.247 14 residues pruned to eliminate duplicates Z: 24 11.285 1.866 0.281 0.455 0.870 0.391 CB 1.186 24 residues pruned to eliminate duplicates Z: 13 9.206 1.924 0.262 0.399 1.000 0.667 CB 1.217 13 residues pruned to eliminate duplicates Z: 9 3.738 1.950 0.122 0.259 0.625 0.375 CB 1.273 9 residues pruned to eliminate duplicates Z: 24 10.317 1.828 0.244 0.420 0.826 0.391 CB 1.244 24 residues pruned to eliminate duplicates Z: 13 7.604 1.909 0.288 0.312 1.000 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 16 8.947 1.890 0.376 0.349 0.800 0.333 CB 1.307 16 residues pruned to eliminate duplicates Z: 29 14.075 1.822 0.223 0.464 0.893 0.464 CB 1.387 29 residues pruned to eliminate duplicates Z: 20 11.167 1.937 0.221 0.351 0.895 0.316 CB 1.423 20 residues pruned to eliminate duplicates Z: 22 10.319 1.895 0.215 0.386 0.905 0.238 CB 1.220 22 residues pruned to eliminate duplicates Z: 23 14.850 1.929 0.370 0.458 0.909 0.364 CB 1.375 23 residues pruned to eliminate duplicates Z: 23 13.187 1.933 0.200 0.486 0.909 0.409 CB 1.352 23 residues pruned to eliminate duplicates Z: 18 8.175 1.701 0.294 0.426 0.824 0.118 CB 1.182 Z: 23 13.948 1.925 0.286 0.530 0.909 0.409 CB 1.283 41 residues pruned to eliminate duplicates Z: 12 9.532 1.726 0.498 0.651 0.909 0.636 CB 1.062 21 residues pruned to eliminate duplicates Z: 11 16.933 1.995 0.595 0.683 1.000 0.800 CB 1.424 12 residues pruned to eliminate duplicates Z: 8 5.725 1.309 0.739 0.523 1.000 1.000 CB 0.930 8 residues pruned to eliminate duplicates Z: 11 9.588 1.925 0.556 0.528 0.800 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 12 13.925 1.976 0.504 0.605 0.909 0.818 CB 1.407 12 residues pruned to eliminate duplicates Z: 11 14.709 2.001 0.644 0.582 1.000 0.800 CB 1.306 14 residues pruned to eliminate duplicates Z: 8 5.201 1.395 0.718 0.586 1.000 0.429 CB 0.755 8 residues pruned to eliminate duplicates Z: 12 14.120 1.917 0.627 0.572 0.909 0.818 CB 1.401 12 residues pruned to eliminate duplicates Z: 11 17.515 1.986 0.664 0.692 1.000 0.800 CB 1.406 11 residues pruned to eliminate duplicates Z: 11 15.757 1.736 0.535 0.889 1.000 0.800 CB 1.346 11 residues pruned to eliminate duplicates Z: 15 20.509 1.792 0.917 0.733 1.000 0.643 CB 1.295 17 residues pruned to eliminate duplicates Z: 13 15.351 1.620 0.778 0.856 0.917 0.750 CB 1.238 13 residues pruned to eliminate duplicates Z: 10 16.933 1.746 0.785 0.764 1.000 0.778 CB 1.432 12 residues pruned to eliminate duplicates Z: 12 13.208 1.681 0.828 0.865 0.818 0.545 CB 1.161 12 residues pruned to eliminate duplicates Z: 14 15.707 1.765 0.584 0.743 0.923 0.846 CB 1.358 14 residues pruned to eliminate duplicates Z: 10 16.844 1.694 0.779 0.768 1.000 0.778 O 1.469 10 residues pruned to eliminate duplicates Z: 15 17.611 1.803 0.792 0.669 0.929 0.643 CB 1.342 15 residues pruned to eliminate duplicates Z: 13 17.811 1.835 0.691 0.699 1.000 0.833 CB 1.382 13 residues pruned to eliminate duplicates Z: 16 14.188 1.693 0.615 0.661 0.933 0.600 N 1.236 16 residues pruned to eliminate duplicates Z: 14 15.021 1.780 0.597 0.666 1.000 0.615 CB 1.258 14 residues pruned to eliminate duplicates Z: 15 16.282 1.763 0.799 0.676 0.857 0.643 N 1.361 15 residues pruned to eliminate duplicates Z: 17 10.935 1.731 0.509 0.584 0.812 0.438 CB 1.188 17 residues pruned to eliminate duplicates Z: 16 12.534 1.717 0.813 0.536 0.800 0.467 CB 1.254 16 residues pruned to eliminate duplicates Z: 18 10.749 1.652 0.694 0.488 0.765 0.412 N 1.233 18 residues pruned to eliminate duplicates 6 1.086 1.722 0.100 0.509 0.400 0.400 CB 0.635 ? Z: 18 13.671 1.870 0.391 0.683 0.824 0.647 CB 1.309 17 residues pruned to eliminate duplicates Z: 11 13.003 1.856 0.305 0.855 1.000 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 8.079 1.961 0.351 0.588 0.778 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 11 12.208 1.981 0.665 0.670 0.800 0.700 CB 1.250 11 residues pruned to eliminate duplicates Z: 12 19.107 1.901 0.489 0.884 1.000 0.727 CB 1.471 12 residues pruned to eliminate duplicates Z: 9 9.043 1.933 0.464 0.679 0.875 0.750 CB 1.095 9 residues pruned to eliminate duplicates Z: 16 14.652 1.883 0.543 0.684 0.933 0.600 CB 1.178 16 residues pruned to eliminate duplicates Z: 15 20.111 1.862 0.707 0.767 0.929 0.571 CB 1.438 16 residues pruned to eliminate duplicates Z: 16 16.243 1.841 0.589 0.724 0.867 0.733 CB 1.351 16 residues pruned to eliminate duplicates Z: 12 20.482 1.919 0.644 0.859 1.000 0.727 CB 1.441 12 residues pruned to eliminate duplicates Z: 15 17.621 1.883 0.505 0.777 0.929 0.643 CB 1.401 15 residues pruned to eliminate duplicates Z: 27 8.016 1.742 0.275 0.397 0.808 0.577 CB 0.978 27 residues pruned to eliminate duplicates Z: 12 2.753 1.564 0.139 0.208 0.545 0.182 CB 1.206 6 residues pruned to eliminate duplicates Z: 13 16.279 1.953 0.451 0.765 0.917 0.750 CB 1.431 21 residues pruned to eliminate duplicates Z: 7 5.159 1.635 0.635 0.743 0.833 0.667 CB 0.761 7 residues pruned to eliminate duplicates Z: 15 7.438 1.767 0.261 0.455 0.929 0.643 CB 1.005 15 residues pruned to eliminate duplicates Z: 12 4.280 1.692 0.249 0.379 0.636 0.273 CB 1.092 9 residues pruned to eliminate duplicates Z: 8 5.827 1.609 0.266 0.645 0.857 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 16 7.159 1.757 0.266 0.478 0.867 0.533 CB 0.980 20 residues pruned to eliminate duplicates Z: 8 6.222 1.735 0.286 0.649 1.000 0.571 CB 0.917 8 residues pruned to eliminate duplicates Z: 8 3.802 1.812 0.296 0.226 1.000 0.143 CB 0.843 8 residues pruned to eliminate duplicates Z: 15 5.781 1.775 0.156 0.447 0.857 0.500 CB 0.927 15 residues pruned to eliminate duplicates Z: 16 8.397 1.704 0.304 0.532 1.000 0.533 CB 0.945 16 residues pruned to eliminate duplicates Z: 12 5.347 1.785 0.107 0.375 1.000 0.455 CB 0.933 12 residues pruned to eliminate duplicates Z: 14 6.410 1.777 0.223 0.363 1.000 0.308 CB 0.948 14 residues pruned to eliminate duplicates Z: 22 6.233 1.540 0.273 0.361 0.857 0.429 CB 0.940 22 residues pruned to eliminate duplicates Z: 7 5.031 1.776 0.555 0.514 0.833 0.500 CB 0.880 7 residues pruned to eliminate duplicates Z: 6 4.704 1.661 0.582 0.427 1.000 0.200 CB 0.864 6 residues pruned to eliminate duplicates Z: 11 5.004 1.432 0.450 0.508 0.900 0.600 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 3.316 1.406 0.590 0.208 0.833 0.167 CB 1.026 Z: 11 4.852 1.469 0.398 0.567 1.000 0.600 CB 0.700 7 residues pruned to eliminate duplicates 357 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 6 D: 7 E: 7 F: 7 G: 11 H: 7 I: 10 J: 8 K: 11 L: 13 M: 10 N: 6 O: 21 P: 9 Q: 11 R: 57 S: 27 T: 6 U: 30 V: 10 W: 20 X: 14 Y: 19 Z: 10 CC for partial structure against native data = 15.07 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.468, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3150 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 703 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.418 1.826 0.579 0.392 0.833 0.500 CB 1.223 B: 8 7.412 1.959 0.502 0.550 0.571 0.571 O 1.587 C: 6 10.489 2.024 0.509 0.660 0.800 0.800 O 1.655 7 residues pruned to eliminate duplicates D: 7 6.092 1.918 0.420 0.480 1.000 0.667 CB 0.932 E: 6 5.055 1.693 0.072 0.820 0.800 0.800 O 1.179 F: 19 10.405 2.006 0.060 0.476 0.944 0.722 CB 1.251 G: 6 6.810 1.865 0.801 0.689 0.800 0.800 CB 0.953 H: 17 12.058 1.989 0.221 0.496 0.938 0.750 CB 1.328 16 residues pruned to eliminate duplicates I: 7 3.283 1.830 -0.029 0.631 0.833 0.667 CB 0.800 J: 11 9.027 1.824 0.590 0.609 0.700 0.400 N 1.268 K: 7 10.387 1.835 1.009 0.476 0.833 0.500 CB 1.415 L: 6 5.401 1.804 -0.036 0.720 0.800 0.800 CB 1.424 6 residues pruned to eliminate duplicates M: 6 3.891 1.616 0.480 0.297 0.800 0.400 C 1.141 N: 7 5.667 1.746 0.276 0.402 1.000 0.500 N 1.151 6 residues pruned to eliminate duplicates O: 7 4.665 1.856 0.050 0.466 0.833 0.500 CB 1.214 P: 11 11.665 1.704 0.543 0.786 0.900 0.700 CB 1.213 Q: 6 5.322 1.673 1.065 0.826 0.600 0.400 CB 0.865 R: 14 17.093 1.747 0.524 0.860 1.000 0.846 CB 1.309 S: 13 4.540 1.530 0.585 0.174 0.667 0.333 N 1.203 T: 15 5.036 1.950 0.176 0.319 0.857 0.571 CB 0.836 U: 8 7.389 1.802 0.264 0.621 0.857 0.857 CB 1.276 V: 6 12.275 2.065 0.382 0.619 1.000 0.600 CB 1.719 7 residues pruned to eliminate duplicates W: 13 12.398 1.550 0.816 0.846 0.917 0.667 CB 1.031 X: 14 9.946 1.741 0.522 0.422 0.846 0.308 CB 1.335 Y: 10 6.572 1.524 0.113 0.852 0.889 0.556 CB 1.075 Z: 8 3.166 1.461 0.336 0.529 0.857 0.571 CB 0.695 5 residues pruned to eliminate duplicates Z: 8 4.974 1.665 0.405 0.326 0.714 0.571 CB 1.362 Z: 15 7.243 1.860 0.489 0.406 0.786 0.571 CB 0.981 7 residues pruned to eliminate duplicates Z: 7 4.061 1.832 0.263 0.624 0.667 0.667 CB 0.956 Z: 12 7.328 1.549 0.233 0.824 1.000 0.909 CB 0.874 Z: 15 17.640 1.805 0.764 0.807 0.929 0.571 CB 1.220 14 residues pruned to eliminate duplicates Z: 17 6.059 1.953 0.058 0.334 0.875 0.312 CB 1.005 17 residues pruned to eliminate duplicates Z: 6 9.398 1.705 1.151 0.720 1.000 0.600 CB 0.940 Z: 6 2.439 1.639 -0.227 0.808 0.800 0.600 CB 0.823 Z: 9 8.420 1.515 0.586 0.909 0.875 0.875 N 1.005 10 residues pruned to eliminate duplicates Z: 10 10.068 1.674 0.531 0.893 1.000 0.889 CB 0.940 10 residues pruned to eliminate duplicates Z: 7 7.011 1.876 0.022 0.450 1.000 0.667 N 1.573 Z: 8 7.471 1.818 0.075 0.405 1.000 0.857 CB 1.595 7 residues pruned to eliminate duplicates Z: 7 4.337 1.830 0.076 0.259 0.833 0.500 CB 1.422 7 residues pruned to eliminate duplicates Z: 20 13.217 1.742 0.292 0.739 0.895 0.526 CB 1.215 34 residues pruned to eliminate duplicates 6 1.208 1.536 -0.224 0.444 0.800 0.600 CB 0.600 ? Z: 7 7.500 1.789 0.004 0.896 1.000 1.000 CB 1.220 6 residues pruned to eliminate duplicates Z: 19 12.495 1.590 0.829 0.714 0.889 0.556 CB 0.939 6 residues pruned to eliminate duplicates Z: 9 3.876 1.588 0.448 0.324 0.750 0.375 CB 0.964 Z: 11 2.240 1.432 0.234 0.249 0.600 0.300 CB 0.892 Z: 11 7.478 1.633 0.555 0.833 0.800 0.600 CB 0.873 Z: 10 4.586 1.505 0.239 0.379 1.000 0.778 CB 0.933 6 1.690 1.525 0.205 0.153 0.600 0.400 N 1.051 ? Z: 6 2.435 1.598 0.271 0.100 0.800 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 8 2.115 1.450 0.052 0.382 0.571 0.429 O 1.039 Z: 7 5.333 1.633 0.552 0.261 0.833 0.500 CB 1.354 Z: 11 7.371 1.864 0.068 0.723 1.000 0.900 CB 0.957 16 residues pruned to eliminate duplicates Z: 9 11.291 1.750 0.264 0.844 1.000 1.000 CB 1.343 7 residues pruned to eliminate duplicates Z: 8 16.936 2.014 0.389 0.879 1.000 0.857 CB 1.659 8 residues pruned to eliminate duplicates Z: 6 3.668 1.686 0.180 0.423 0.800 0.600 CB 1.116 Z: 7 4.484 1.665 0.079 0.456 1.000 0.667 CB 1.066 Z: 7 12.811 1.990 0.694 0.714 1.000 0.833 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 3.819 1.390 0.171 0.803 0.800 0.800 CB 1.007 6 residues pruned to eliminate duplicates Z: 15 11.055 2.010 0.268 0.438 0.929 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 8 3.819 1.435 0.598 0.424 0.714 0.571 N 0.955 Z: 7 12.856 1.761 0.573 0.827 1.000 0.667 CB 1.428 7 residues pruned to eliminate duplicates Z: 11 3.037 1.807 -0.192 0.371 0.700 0.300 CB 1.078 Z: 7 3.735 1.397 0.484 0.425 0.833 0.667 CB 0.954 Z: 10 9.596 1.829 0.500 0.516 0.889 0.444 CB 1.291 6 residues pruned to eliminate duplicates Z: 8 5.482 1.936 0.327 0.415 0.857 0.714 CB 1.028 Z: 8 5.881 1.737 0.267 0.391 0.857 0.429 N 1.322 6 1.361 1.356 0.255 0.295 0.600 0.400 CB 0.750 ? Z: 15 12.713 1.712 0.115 0.815 1.000 0.857 O 1.353 15 residues pruned to eliminate duplicates Z: 8 7.023 1.876 -0.027 0.520 1.000 0.571 CB 1.426 Z: 8 3.447 1.850 0.541 0.257 0.429 0.286 CB 1.409 8 residues pruned to eliminate duplicates Z: 6 6.150 1.409 0.491 0.860 1.000 0.800 CB 0.962 Z: 12 9.443 1.591 0.252 0.576 1.000 0.636 CB 1.329 Z: 9 5.353 1.677 0.427 0.306 0.875 0.625 N 1.122 Z: 15 11.673 1.809 0.378 0.776 0.929 0.643 CB 1.056 15 residues pruned to eliminate duplicates Z: 12 6.651 1.353 0.366 0.738 0.818 0.455 CB 1.071 12 residues pruned to eliminate duplicates Z: 6 5.997 1.795 0.144 0.714 0.800 0.600 CB 1.345 6 residues pruned to eliminate duplicates Z: 10 8.097 1.712 0.563 0.807 0.778 0.667 CB 0.993 10 residues pruned to eliminate duplicates Z: 6 6.130 1.658 0.538 0.668 0.800 0.600 CB 1.150 7 1.886 1.514 0.583 0.340 0.500 0.333 CB 0.765 ? Z: 6 9.492 1.937 0.344 0.587 1.000 0.800 CB 1.500 Z: 16 6.584 1.499 0.334 0.354 0.867 0.533 CB 1.148 10 residues pruned to eliminate duplicates Z: 7 6.327 1.852 -0.023 0.830 1.000 1.000 CB 1.073 Z: 11 7.941 1.594 0.269 0.832 0.800 0.600 N 1.166 Z: 8 4.027 1.758 0.018 0.604 0.714 0.571 CB 1.079 7 residues pruned to eliminate duplicates Z: 12 6.509 1.350 0.592 0.701 0.727 0.364 N 1.045 Z: 15 6.637 1.595 0.250 0.813 1.000 0.571 CB 0.678 Z: 11 4.828 1.547 0.933 0.734 0.900 0.600 CB 0.460 9 residues pruned to eliminate duplicates Z: 10 9.585 1.581 0.440 0.847 1.000 0.778 CB 1.042 15 residues pruned to eliminate duplicates Z: 9 12.108 1.731 0.770 0.849 1.000 0.750 CB 1.036 9 residues pruned to eliminate duplicates Z: 7 2.153 1.652 0.127 0.359 0.500 0.500 CB 1.100 Z: 9 3.651 1.631 0.263 0.437 0.750 0.250 CB 0.892 Z: 7 3.514 1.305 0.329 0.415 0.833 0.500 N 1.084 Z: 7 2.265 1.654 0.344 0.184 0.833 0.333 CB 0.730 Z: 6 3.314 1.448 0.494 0.514 0.600 0.400 N 1.126 Z: 7 4.239 1.844 0.059 0.322 0.833 0.500 CB 1.294 6 residues pruned to eliminate duplicates Z: 11 6.410 1.542 0.682 0.779 0.900 0.800 CB 0.679 Z: 11 8.462 1.540 0.351 0.890 0.900 0.900 CB 1.028 6 1.359 1.216 0.513 0.508 0.800 0.600 CB 0.410 ? Z: 9 3.200 1.822 -0.119 0.686 0.875 0.750 CB 0.679 Z: 7 7.323 1.664 0.693 0.722 0.833 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 7.204 1.732 0.195 0.595 1.000 0.800 CB 1.422 Z: 9 4.601 1.743 0.151 0.243 0.750 0.500 O 1.455 9 residues pruned to eliminate duplicates 7 1.660 1.265 0.614 0.368 0.667 0.333 CB 0.574 ? Z: 8 4.735 1.575 0.418 0.347 0.714 0.714 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 3.810 1.236 0.713 0.449 0.800 0.600 N 1.060 Z: 11 3.513 1.707 0.195 0.212 0.800 0.500 CB 0.956 11 residues pruned to eliminate duplicates Z: 7 10.401 1.825 0.394 0.672 1.000 0.833 CB 1.424 Z: 10 6.446 1.569 0.293 0.891 0.889 0.889 CB 0.857 Z: 8 4.862 1.410 0.386 0.568 0.714 0.429 N 1.232 Z: 23 12.051 1.737 0.331 0.443 0.909 0.364 N 1.297 12 residues pruned to eliminate duplicates Z: 7 5.776 1.622 0.130 0.760 0.833 0.833 CB 1.226 7 residues pruned to eliminate duplicates Z: 10 3.776 1.692 0.301 0.301 0.778 0.444 CB 0.918 Z: 7 5.167 1.531 0.182 0.636 0.833 0.667 CB 1.232 8 residues pruned to eliminate duplicates 6 1.900 1.382 -0.295 0.589 0.800 0.600 CB 1.001 ? Z: 8 3.381 1.275 0.819 0.674 1.000 0.571 CB 0.469 Z: 14 6.934 1.644 0.592 0.772 0.769 0.615 CB 0.751 14 residues pruned to eliminate duplicates Z: 7 9.985 1.873 0.729 0.431 1.000 0.833 CB 1.352 6 residues pruned to eliminate duplicates Z: 10 2.811 1.412 0.902 0.193 0.778 0.333 CB 0.647 Z: 12 4.784 1.632 0.391 0.398 0.909 0.455 CB 0.778 9 residues pruned to eliminate duplicates Z: 6 3.022 1.423 -0.039 0.485 1.000 0.200 CB 1.004 Z: 7 5.398 1.661 0.117 0.607 1.000 0.667 CB 1.073 Z: 6 4.241 1.940 0.182 0.288 1.000 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 9 5.635 1.787 0.264 0.292 0.750 0.500 CB 1.485 7 residues pruned to eliminate duplicates Z: 7 6.670 1.466 0.151 0.836 1.000 0.667 CB 1.208 Z: 7 2.698 1.565 -0.178 0.239 0.833 0.500 N 1.390 Z: 15 5.771 1.934 0.030 0.472 0.786 0.500 CB 1.013 15 residues pruned to eliminate duplicates Z: 7 4.226 1.714 0.223 0.441 0.833 0.500 CB 1.050 Z: 12 11.251 1.718 0.445 0.875 0.909 0.727 CB 1.093 9 residues pruned to eliminate duplicates Z: 8 3.003 1.240 0.419 0.560 0.714 0.571 O 0.852 Z: 7 10.912 1.815 0.274 0.791 1.000 0.833 CA 1.492 7 residues pruned to eliminate duplicates Z: 7 4.465 1.647 0.389 0.799 0.833 0.667 CB 0.736 7 residues pruned to eliminate duplicates Z: 11 7.766 1.638 0.410 0.473 0.800 0.700 CB 1.366 7 1.784 1.681 0.040 0.327 0.833 0.500 CB 0.605 ? Z: 7 3.416 1.716 0.269 0.212 0.833 0.500 CB 1.079 14 residues pruned to eliminate duplicates Z: 7 2.999 1.281 1.138 0.787 1.000 0.500 CB 0.347 Z: 9 3.851 1.622 0.062 0.828 1.000 0.875 CB 0.595 9 residues pruned to eliminate duplicates 8 1.749 1.766 0.398 0.170 0.429 0.143 N 0.933 ? Z: 10 4.567 1.700 0.264 0.361 0.889 0.778 CB 0.925 10 residues pruned to eliminate duplicates Z: 11 5.841 1.695 0.435 0.841 1.000 1.000 CB 0.566 5 residues pruned to eliminate duplicates Z: 11 4.309 1.632 0.352 0.341 0.700 0.400 CB 1.048 9 residues pruned to eliminate duplicates Z: 6 2.741 1.575 0.775 0.737 0.600 0.600 CB 0.591 6 residues pruned to eliminate duplicates Z: 10 4.032 1.382 1.268 0.246 0.778 0.556 CB 0.740 Z: 18 6.002 1.830 0.101 0.308 0.941 0.588 CB 0.950 18 residues pruned to eliminate duplicates Z: 6 2.049 1.664 1.091 0.130 0.600 0.400 CB 0.697 6 1.998 1.192 0.441 0.258 1.000 0.600 CB 0.686 ? Z: 6 2.151 1.583 0.109 0.124 0.800 0.400 CB 1.098 Z: 8 2.206 1.519 0.483 0.265 0.571 0.429 CB 0.847 Z: 6 2.759 1.404 0.231 0.299 0.800 0.400 O 1.117 Z: 7 4.746 1.637 0.186 0.298 1.000 0.500 CB 1.249 Z: 8 6.335 1.730 0.133 0.736 0.857 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 8 2.875 1.468 0.165 0.212 0.857 0.429 CB 1.041 Z: 22 7.470 1.660 0.576 0.324 0.762 0.286 N 0.992 22 residues pruned to eliminate duplicates Z: 11 4.651 1.759 -0.136 0.448 0.900 0.400 CB 1.134 4 residues pruned to eliminate duplicates Z: 6 6.641 1.493 0.194 0.864 1.000 0.800 CA 1.221 6 residues pruned to eliminate duplicates Z: 11 7.287 1.531 0.530 0.437 0.800 0.500 O 1.312 Z: 9 10.267 1.765 0.535 0.796 0.875 0.625 CB 1.182 9 residues pruned to eliminate duplicates 8 1.949 1.145 0.273 0.421 0.857 0.429 CB 0.640 ? Z: 8 4.361 1.763 -0.165 0.647 1.000 0.714 CB 0.976 8 residues pruned to eliminate duplicates Z: 6 7.173 1.495 0.654 0.791 1.000 0.800 CB 1.004 Z: 10 4.877 1.678 0.076 0.401 0.778 0.333 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 13.328 1.881 0.624 0.622 0.889 0.333 CB 1.459 10 residues pruned to eliminate duplicates Z: 6 2.895 1.264 0.604 0.476 1.000 0.800 CB 0.654 Z: 10 4.008 1.529 0.427 0.596 1.000 0.444 CB 0.559 Z: 7 5.189 1.378 0.653 0.671 0.833 0.500 N 0.953 Z: 8 6.491 1.619 0.389 0.470 0.857 0.714 N 1.312 8 residues pruned to eliminate duplicates Z: 6 2.054 1.338 0.318 0.299 0.600 0.600 C 1.087 Z: 7 3.138 1.218 0.225 0.444 1.000 1.000 CB 0.909 10 1.747 1.237 0.378 0.406 0.667 0.444 CB 0.566 ? Z: 7 4.475 1.651 0.380 0.408 0.833 0.500 N 1.060 6 residues pruned to eliminate duplicates Z: 12 6.045 1.767 0.115 0.549 0.818 0.818 CB 1.078 12 residues pruned to eliminate duplicates 7 1.701 1.595 0.133 0.231 0.500 0.333 N 1.051 ? Z: 7 2.095 1.524 0.515 0.083 0.833 0.667 N 0.762 Z: 20 10.740 1.844 0.267 0.574 0.947 0.579 CB 1.037 20 residues pruned to eliminate duplicates Z: 9 2.821 1.278 0.480 0.300 0.750 0.500 CB 0.878 Z: 10 6.666 1.528 0.435 0.677 0.778 0.444 CB 1.107 10 residues pruned to eliminate duplicates Z: 12 3.821 1.681 0.195 0.187 0.818 0.364 CB 1.020 8 1.964 1.268 0.148 0.463 0.571 0.429 N 0.926 ? Z: 9 2.625 1.315 0.653 0.237 0.750 0.500 N 0.773 Z: 8 3.031 1.325 0.298 0.401 0.857 0.429 CB 0.862 Z: 9 6.823 1.793 0.497 0.549 0.875 0.750 CB 0.979 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 7.202 1.642 0.315 0.444 0.824 0.647 CB 1.041 18 residues pruned to eliminate duplicates Z: 8 3.405 1.449 0.367 0.363 0.714 0.143 O 1.054 8 residues pruned to eliminate duplicates Z: 8 6.759 1.622 0.269 0.581 0.857 0.714 CB 1.339 8 residues pruned to eliminate duplicates Z: 8 5.722 1.648 0.167 0.588 0.857 0.571 N 1.206 8 residues pruned to eliminate duplicates Z: 8 5.677 1.691 0.011 0.606 0.857 0.286 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 3.745 1.726 0.181 0.451 0.714 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 4.885 1.688 0.228 0.526 0.714 0.429 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 9.454 1.693 0.344 0.654 0.875 0.625 CB 1.455 9 residues pruned to eliminate duplicates Z: 6 2.824 1.273 0.388 0.238 1.000 0.600 O 0.968 Z: 7 6.002 1.459 0.578 0.677 1.000 0.500 CB 0.904 6 residues pruned to eliminate duplicates Z: 7 6.209 1.417 0.493 0.790 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 6.880 1.514 0.539 0.694 1.000 0.500 CB 1.010 7 residues pruned to eliminate duplicates Z: 6 3.078 1.514 0.276 0.350 0.800 0.600 CB 1.048 Z: 9 6.256 1.424 0.401 0.414 1.000 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 9 4.755 1.724 0.186 0.319 0.750 0.375 CB 1.338 9 residues pruned to eliminate duplicates Z: 7 5.276 1.852 0.131 0.317 0.833 0.500 CB 1.510 7 residues pruned to eliminate duplicates Z: 10 6.529 1.586 0.446 0.346 0.889 0.333 CB 1.262 8 residues pruned to eliminate duplicates Z: 7 6.008 1.684 0.625 0.608 0.833 0.667 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 5.163 1.616 0.763 0.801 1.000 0.800 CB 0.623 6 residues pruned to eliminate duplicates Z: 6 4.271 1.684 0.179 0.669 0.800 0.800 O 1.029 6 residues pruned to eliminate duplicates Z: 6 6.550 1.695 0.569 0.760 0.800 0.800 CB 1.093 6 residues pruned to eliminate duplicates Z: 7 5.930 1.572 0.462 0.742 0.833 0.667 CB 1.018 7 residues pruned to eliminate duplicates Z: 8 3.568 1.787 0.190 0.455 0.714 0.714 CB 0.930 8 residues pruned to eliminate duplicates Z: 10 6.013 1.690 0.598 0.363 0.778 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 6 10.162 1.827 0.620 0.778 1.000 0.200 CB 1.201 9 residues pruned to eliminate duplicates Z: 6 4.240 1.856 0.545 0.691 0.800 0.600 CB 0.694 6 residues pruned to eliminate duplicates Z: 9 3.916 1.699 0.181 0.436 0.875 0.500 CB 0.842 9 residues pruned to eliminate duplicates Z: 6 2.689 1.738 0.275 0.453 0.600 0.600 CB 0.949 Z: 9 7.398 1.580 0.248 0.752 0.875 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 7.856 1.662 0.423 0.695 0.833 0.833 CB 1.362 7 residues pruned to eliminate duplicates Z: 8 5.817 1.354 0.880 0.490 1.000 0.571 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 6.036 1.286 0.285 0.890 1.000 0.857 CA 0.994 9 residues pruned to eliminate duplicates Z: 8 4.181 1.337 0.382 0.749 1.000 0.714 CB 0.685 Z: 6 4.282 1.462 0.334 0.836 1.000 0.800 CB 0.735 6 residues pruned to eliminate duplicates Z: 11 4.132 1.432 0.938 0.299 0.700 0.300 N 0.842 7 residues pruned to eliminate duplicates Z: 6 4.613 1.448 0.421 0.815 1.000 1.000 CB 0.762 6 residues pruned to eliminate duplicates Z: 10 3.657 1.357 0.576 0.346 0.667 0.444 CB 1.011 Z: 6 2.978 1.188 0.917 0.681 0.800 0.600 CB 0.619 5 residues pruned to eliminate duplicates 9 1.926 1.368 0.708 0.706 1.000 0.750 CB 0.242 ? Z: 7 6.208 1.674 -0.053 0.825 1.000 0.833 CB 1.206 7 residues pruned to eliminate duplicates Z: 8 7.061 1.962 0.019 0.619 0.857 0.714 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 7.862 1.781 0.090 0.814 1.000 0.857 CB 1.165 8 residues pruned to eliminate duplicates Z: 10 10.464 1.735 0.076 0.842 1.000 0.778 CB 1.392 10 residues pruned to eliminate duplicates Z: 8 6.617 1.590 0.260 0.686 1.000 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 10 4.415 1.793 0.429 0.503 0.667 0.333 CB 0.859 10 residues pruned to eliminate duplicates Z: 8 9.615 1.953 0.291 0.718 0.857 0.714 CB 1.381 8 residues pruned to eliminate duplicates Z: 10 9.529 1.756 0.335 0.851 0.889 0.889 N 1.129 10 residues pruned to eliminate duplicates Z: 6 3.292 1.487 0.353 0.636 0.800 0.600 CB 0.805 6 residues pruned to eliminate duplicates Z: 10 11.258 1.712 0.219 0.889 1.000 0.889 N 1.294 11 residues pruned to eliminate duplicates Z: 9 6.090 1.646 0.238 0.782 0.875 0.750 CB 0.942 6 residues pruned to eliminate duplicates Z: 6 4.014 1.600 0.378 0.863 1.000 1.000 CB 0.598 6 residues pruned to eliminate duplicates Z: 11 6.355 1.606 0.592 0.815 1.000 0.800 CB 0.598 10 residues pruned to eliminate duplicates Z: 8 6.195 1.671 0.315 0.865 0.857 0.857 CB 0.911 8 residues pruned to eliminate duplicates Z: 11 6.112 1.491 0.668 0.357 0.900 0.400 N 1.007 7 residues pruned to eliminate duplicates Z: 8 5.493 1.412 0.634 0.817 1.000 0.714 CB 0.683 Z: 7 3.786 1.382 0.686 0.849 1.000 0.667 CB 0.492 7 residues pruned to eliminate duplicates Z: 8 6.710 1.387 0.687 0.848 1.000 0.714 O 0.804 8 residues pruned to eliminate duplicates Z: 8 5.794 1.425 0.652 0.818 1.000 0.714 CB 0.706 8 residues pruned to eliminate duplicates Z: 6 9.795 1.740 1.137 0.318 1.000 0.600 CB 1.440 6 residues pruned to eliminate duplicates Z: 7 4.644 1.424 0.445 0.370 1.000 0.333 N 1.059 7 residues pruned to eliminate duplicates Z: 23 11.278 1.864 0.238 0.435 0.864 0.591 CB 1.291 20 residues pruned to eliminate duplicates 6 1.952 1.683 0.270 0.199 0.600 0.200 N 0.974 ? Z: 7 3.347 1.323 0.570 0.397 0.833 0.167 N 0.880 7 residues pruned to eliminate duplicates Z: 8 9.141 1.598 0.430 0.787 1.000 0.857 O 1.175 8 residues pruned to eliminate duplicates Z: 15 6.637 1.788 0.326 0.235 0.714 0.500 CB 1.426 15 residues pruned to eliminate duplicates Z: 14 5.404 1.458 0.439 0.412 0.769 0.538 N 1.019 8 residues pruned to eliminate duplicates Z: 9 10.283 1.557 0.445 0.774 1.000 0.875 N 1.268 12 residues pruned to eliminate duplicates Z: 8 10.450 1.769 0.836 0.773 0.857 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 7 4.272 1.654 0.380 0.561 0.667 0.500 N 1.080 7 residues pruned to eliminate duplicates Z: 10 9.006 1.768 0.790 0.461 0.778 0.333 CB 1.269 10 residues pruned to eliminate duplicates Z: 12 12.711 1.591 0.466 0.865 1.000 0.909 CB 1.204 11 residues pruned to eliminate duplicates Z: 10 9.610 1.653 0.384 0.776 0.889 0.444 CB 1.235 10 residues pruned to eliminate duplicates Z: 7 5.499 1.760 0.533 0.594 0.667 0.500 N 1.141 7 residues pruned to eliminate duplicates Z: 10 6.579 1.611 0.505 0.438 0.778 0.556 CB 1.240 10 residues pruned to eliminate duplicates Z: 7 6.744 1.696 0.635 0.706 0.833 0.833 CB 0.988 8 residues pruned to eliminate duplicates Z: 7 9.120 1.678 0.579 0.845 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 11 8.791 1.821 0.700 0.322 0.700 0.400 O 1.561 9 residues pruned to eliminate duplicates Z: 9 6.293 1.587 0.516 0.367 1.000 0.500 O 1.066 9 residues pruned to eliminate duplicates Z: 10 8.010 1.835 0.405 0.539 0.778 0.444 CB 1.282 10 residues pruned to eliminate duplicates Z: 9 8.559 1.696 0.464 0.604 0.875 0.500 N 1.262 9 residues pruned to eliminate duplicates Z: 11 11.433 1.831 0.722 0.508 0.900 0.600 N 1.264 12 residues pruned to eliminate duplicates 6 1.937 1.497 0.232 0.355 0.600 0.400 N 0.916 ? Z: 6 2.156 1.524 0.489 0.384 0.600 0.400 CB 0.800 6 residues pruned to eliminate duplicates Z: 9 9.082 1.909 0.674 0.391 0.875 0.625 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 5.025 1.675 0.672 0.363 0.800 0.400 N 1.163 6 residues pruned to eliminate duplicates Z: 8 7.550 1.878 0.393 0.429 0.857 0.714 N 1.371 8 residues pruned to eliminate duplicates Z: 16 4.397 1.660 0.520 0.264 0.600 0.533 N 0.981 16 residues pruned to eliminate duplicates Z: 12 7.828 1.742 0.576 0.413 0.727 0.455 CB 1.294 9 residues pruned to eliminate duplicates Z: 12 7.050 1.933 0.179 0.579 0.909 0.455 CB 0.951 12 residues pruned to eliminate duplicates Z: 17 4.675 1.771 0.229 0.231 0.812 0.312 CB 0.904 17 residues pruned to eliminate duplicates Z: 17 7.419 1.915 0.312 0.423 0.875 0.562 CB 0.915 17 residues pruned to eliminate duplicates Z: 8 3.173 2.052 0.078 0.206 0.714 0.286 CB 1.075 8 residues pruned to eliminate duplicates Z: 21 7.181 1.853 0.267 0.366 0.850 0.450 CB 0.929 21 residues pruned to eliminate duplicates Z: 10 5.905 1.885 0.345 0.562 0.778 0.444 CB 0.940 10 residues pruned to eliminate duplicates Z: 10 4.994 1.806 0.198 0.557 0.889 0.444 CB 0.819 10 residues pruned to eliminate duplicates Z: 11 8.907 1.850 0.334 0.684 0.900 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 25 11.450 1.927 0.357 0.587 0.917 0.542 CB 0.897 25 residues pruned to eliminate duplicates Z: 11 8.774 1.942 0.445 0.755 0.800 0.500 CB 0.984 11 residues pruned to eliminate duplicates Z: 17 8.843 1.899 0.340 0.549 0.875 0.375 CB 0.947 17 residues pruned to eliminate duplicates Z: 12 8.091 1.583 0.631 0.554 0.818 0.364 CB 1.095 12 residues pruned to eliminate duplicates Z: 19 11.656 1.784 0.441 0.699 0.889 0.556 CB 1.003 19 residues pruned to eliminate duplicates Z: 26 8.921 1.760 0.424 0.508 0.760 0.480 CB 0.929 26 residues pruned to eliminate duplicates Z: 17 11.300 1.777 0.225 0.650 1.000 0.625 CB 1.129 17 residues pruned to eliminate duplicates Z: 8 3.323 1.706 -0.023 0.424 0.714 0.429 CB 1.141 Z: 9 4.084 1.526 -0.080 0.774 0.875 0.875 CB 0.923 17 residues pruned to eliminate duplicates Z: 10 3.109 1.649 0.223 0.359 0.667 0.333 CB 0.898 10 residues pruned to eliminate duplicates Z: 10 12.141 1.858 0.346 0.628 1.000 0.556 CB 1.435 15 residues pruned to eliminate duplicates Z: 6 4.054 1.233 0.747 0.488 1.000 0.600 CA 0.853 6 residues pruned to eliminate duplicates Z: 14 8.295 1.919 0.380 0.440 0.769 0.538 CB 1.201 9 residues pruned to eliminate duplicates Z: 6 4.471 1.628 0.453 0.291 0.800 0.600 O 1.335 6 residues pruned to eliminate duplicates Z: 8 7.503 1.978 0.224 0.486 0.857 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 21 7.100 1.822 0.379 0.316 0.700 0.450 CB 1.106 14 residues pruned to eliminate duplicates Z: 7 4.614 1.714 0.247 0.574 0.833 0.500 CB 0.985 7 residues pruned to eliminate duplicates Z: 19 10.195 1.878 0.441 0.388 0.778 0.556 CB 1.286 21 residues pruned to eliminate duplicates Z: 6 5.481 1.662 0.559 0.621 1.000 0.400 CB 0.844 6 residues pruned to eliminate duplicates Z: 12 5.071 1.852 0.310 0.293 0.727 0.364 CB 1.093 12 residues pruned to eliminate duplicates Z: 21 11.609 1.806 0.716 0.424 0.800 0.400 CB 1.134 20 residues pruned to eliminate duplicates Z: 6 3.297 1.546 0.637 0.292 0.600 0.200 O 1.226 Z: 6 6.169 1.519 0.420 0.870 1.000 1.000 O 0.934 12 residues pruned to eliminate duplicates Z: 6 4.595 1.671 0.152 0.621 0.800 0.600 O 1.191 6 residues pruned to eliminate duplicates Z: 6 7.210 1.742 0.534 0.572 0.800 0.600 O 1.407 6 residues pruned to eliminate duplicates Z: 9 11.323 1.682 0.292 0.853 1.000 0.750 O 1.361 9 residues pruned to eliminate duplicates Z: 9 11.544 1.599 0.441 0.814 1.000 0.500 N 1.348 6 residues pruned to eliminate duplicates Z: 13 11.205 1.395 0.906 0.871 0.917 0.667 CB 0.968 13 residues pruned to eliminate duplicates Z: 12 4.052 1.571 0.186 0.401 0.727 0.545 CB 1.001 6 residues pruned to eliminate duplicates Z: 8 9.546 1.560 0.661 0.862 1.000 0.571 CB 1.022 8 residues pruned to eliminate duplicates Z: 9 5.369 1.484 0.431 0.550 0.875 0.625 CB 0.972 9 residues pruned to eliminate duplicates Z: 7 5.745 1.668 0.608 0.298 0.833 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 6 6.263 1.842 0.822 0.456 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 6.737 1.902 0.907 0.469 0.833 0.167 CB 0.939 7 residues pruned to eliminate duplicates Z: 14 8.727 1.711 0.208 0.587 0.846 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 24 10.995 1.688 0.298 0.487 0.826 0.391 CB 1.284 21 residues pruned to eliminate duplicates Z: 8 9.400 1.794 0.559 0.843 0.857 0.571 O 1.103 11 residues pruned to eliminate duplicates Z: 7 5.525 1.726 0.210 0.723 1.000 0.667 O 0.883 7 residues pruned to eliminate duplicates Z: 12 8.689 1.855 0.261 0.466 0.818 0.455 CB 1.418 12 residues pruned to eliminate duplicates Z: 16 9.101 1.692 0.286 0.405 0.867 0.400 N 1.376 16 residues pruned to eliminate duplicates Z: 15 8.620 1.826 0.342 0.352 0.786 0.357 CB 1.404 12 residues pruned to eliminate duplicates Z: 7 7.222 1.898 0.274 0.540 0.833 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 10 5.187 1.920 0.112 0.333 0.667 0.222 CB 1.458 10 residues pruned to eliminate duplicates Z: 11 5.858 1.892 0.192 0.351 0.700 0.600 CB 1.378 11 residues pruned to eliminate duplicates Z: 10 9.062 1.943 0.205 0.458 0.889 0.444 CB 1.514 10 residues pruned to eliminate duplicates Z: 9 4.440 1.908 0.103 0.186 0.875 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 11 10.262 1.861 0.312 0.474 1.000 0.500 CB 1.365 11 residues pruned to eliminate duplicates Z: 16 4.828 1.787 -0.019 0.226 0.733 0.200 CB 1.336 16 residues pruned to eliminate duplicates Z: 17 5.244 1.735 0.196 0.116 0.812 0.312 CB 1.263 17 residues pruned to eliminate duplicates Z: 13 13.988 1.802 0.724 0.507 0.917 0.333 CB 1.408 12 residues pruned to eliminate duplicates Z: 6 10.342 1.890 0.517 0.658 1.000 1.000 CB 1.394 6 residues pruned to eliminate duplicates Z: 9 12.945 1.917 0.431 0.688 1.000 0.875 N 1.404 10 residues pruned to eliminate duplicates Z: 7 4.609 1.326 0.625 0.623 1.000 0.500 N 0.777 Z: 12 11.572 1.536 0.826 0.795 0.909 0.455 CB 1.057 12 residues pruned to eliminate duplicates Z: 14 10.136 1.551 0.834 0.636 0.846 0.462 CB 1.028 10 residues pruned to eliminate duplicates Z: 11 12.850 1.665 0.699 0.877 1.000 0.800 CB 1.043 16 residues pruned to eliminate duplicates Z: 11 11.496 1.660 0.671 0.848 1.000 1.000 CB 0.972 11 residues pruned to eliminate duplicates Z: 11 11.186 1.625 0.597 0.843 1.000 0.800 CB 1.015 11 residues pruned to eliminate duplicates Z: 10 10.942 1.562 0.893 0.566 1.000 0.333 CB 1.157 10 residues pruned to eliminate duplicates Z: 10 10.809 1.716 0.902 0.652 0.889 0.333 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 10.577 1.685 0.857 0.823 0.900 0.700 CB 0.898 12 residues pruned to eliminate duplicates Z: 13 12.285 1.566 0.712 0.806 1.000 0.833 CB 1.012 11 residues pruned to eliminate duplicates Z: 6 2.960 1.430 0.677 0.322 0.800 0.400 N 0.839 Z: 11 10.676 1.817 0.602 0.784 0.800 0.700 CB 1.129 11 residues pruned to eliminate duplicates Z: 9 8.656 1.938 0.505 0.645 0.750 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 10 10.657 1.829 0.724 0.617 0.778 0.667 CB 1.297 10 residues pruned to eliminate duplicates Z: 12 10.816 1.838 0.803 0.489 0.727 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 11 15.625 1.836 0.753 0.739 0.800 0.500 N 1.549 11 residues pruned to eliminate duplicates Z: 14 17.847 1.806 0.663 0.821 0.923 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 14 12.724 1.812 0.598 0.610 0.846 0.615 CB 1.298 14 residues pruned to eliminate duplicates Z: 12 9.787 1.844 0.582 0.588 0.727 0.636 CB 1.278 12 residues pruned to eliminate duplicates Z: 30 13.291 1.708 0.497 0.528 0.931 0.621 CB 1.009 27 residues pruned to eliminate duplicates Z: 14 17.432 1.802 0.459 0.820 1.000 0.846 CB 1.392 14 residues pruned to eliminate duplicates Z: 16 12.484 1.749 0.241 0.770 0.933 0.667 CB 1.253 16 residues pruned to eliminate duplicates Z: 12 15.993 1.876 0.438 0.848 1.000 0.727 CB 1.326 12 residues pruned to eliminate duplicates Z: 11 6.612 1.756 0.478 0.466 0.800 0.600 CB 1.043 11 residues pruned to eliminate duplicates Z: 13 7.886 1.733 0.449 0.428 0.917 0.667 CB 1.066 13 residues pruned to eliminate duplicates Z: 9 5.252 1.744 0.516 0.387 0.875 0.625 CB 0.905 9 residues pruned to eliminate duplicates Z: 11 5.029 1.726 0.554 0.342 0.800 0.500 CB 0.880 11 residues pruned to eliminate duplicates Z: 17 6.641 1.634 0.501 0.356 0.812 0.375 CB 0.974 16 residues pruned to eliminate duplicates Z: 6 4.783 1.429 0.761 0.683 1.000 0.400 CB 0.719 Z: 8 2.982 1.441 0.243 0.515 0.857 0.714 CB 0.723 8 residues pruned to eliminate duplicates Z: 7 5.441 1.764 0.402 0.335 0.833 0.333 N 1.290 10 residues pruned to eliminate duplicates 354 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 7 E: 6 F: 6 G: 7 H: 8 I: 7 J: 10 K: 11 L: 7 M: 9 N: 11 O: 10 P: 23 Q: 9 R: 11 S: 21 T: 6 U: 14 V: 10 W: 13 X: 14 Y: 32 Z: 6 Z: 18 Z: 56 CC for partial structure against native data = 15.89 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.473, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3109 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 706 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.971 1.698 0.510 0.856 0.900 0.800 CB 1.008 B: 10 11.506 1.707 0.552 0.842 1.000 0.556 CB 1.079 11 residues pruned to eliminate duplicates C: 10 8.314 1.781 0.122 0.773 1.000 0.778 CB 1.090 D: 11 10.034 1.821 0.388 0.436 1.000 0.500 N 1.341 E: 7 4.954 1.794 -0.037 0.419 1.000 0.667 N 1.273 F: 6 4.783 1.797 0.417 0.443 0.800 0.600 CB 1.113 G: 6 6.693 2.011 -0.114 0.844 1.000 1.000 CB 1.250 6 residues pruned to eliminate duplicates H: 7 7.760 1.773 0.682 0.770 0.833 0.833 CB 1.003 I: 9 5.445 1.717 0.619 0.340 0.750 0.375 CB 1.100 J: 10 6.674 1.651 0.338 0.389 0.889 0.667 CB 1.275 K: 7 8.142 1.969 0.475 0.542 0.667 0.667 N 1.648 7 residues pruned to eliminate duplicates L: 8 5.812 1.784 0.101 0.275 1.000 0.429 CB 1.442 M: 22 12.632 1.927 0.438 0.421 0.810 0.524 CB 1.334 10 residues pruned to eliminate duplicates N: 6 7.964 1.907 0.637 0.713 0.800 0.600 CB 1.176 O: 9 6.602 1.772 0.466 0.413 0.750 0.500 CB 1.313 P: 6 3.187 1.656 0.568 0.271 0.600 0.600 N 1.187 7 1.832 1.442 0.261 0.284 0.667 0.500 CB 0.787 ? Q: 6 3.277 1.576 0.526 0.414 0.600 0.400 CB 1.111 R: 6 3.867 1.889 -0.141 0.428 0.800 0.400 N 1.435 S: 9 4.098 1.296 0.431 0.687 0.750 0.750 CB 0.878 T: 10 8.326 1.567 0.635 0.604 0.889 0.667 CB 1.105 U: 8 8.650 1.985 0.207 0.580 0.857 0.429 CB 1.474 V: 6 3.318 1.863 -0.127 0.689 1.000 0.600 CB 0.768 W: 11 6.021 1.721 0.220 0.425 0.800 0.600 CB 1.225 7 residues pruned to eliminate duplicates X: 9 4.106 1.685 0.046 0.520 0.750 0.375 CB 1.076 Y: 10 3.587 1.647 0.084 0.203 0.889 0.111 CB 1.071 Z: 16 6.586 1.686 0.406 0.409 0.800 0.600 CB 0.986 Z: 9 9.094 1.951 0.514 0.554 0.875 0.500 CB 1.181 Z: 13 13.706 1.681 0.688 0.835 0.917 0.667 CB 1.139 10 residues pruned to eliminate duplicates 6 1.356 1.386 0.334 0.289 0.600 0.600 CB 0.694 ? Z: 7 5.212 1.838 0.112 0.547 1.000 0.333 N 0.995 11 residues pruned to eliminate duplicates Z: 12 6.956 1.789 0.459 0.820 1.000 0.818 CB 0.608 5 residues pruned to eliminate duplicates Z: 6 8.021 1.840 0.513 0.731 0.800 0.800 CB 1.309 6 residues pruned to eliminate duplicates Z: 9 5.423 1.599 0.393 0.292 0.875 0.500 N 1.243 Z: 6 3.459 1.632 0.166 0.398 1.000 0.400 CB 0.905 Z: 6 5.430 1.694 0.185 0.851 1.000 0.800 CB 0.895 Z: 11 10.021 1.650 0.549 0.845 0.900 0.700 CB 1.025 11 residues pruned to eliminate duplicates Z: 6 3.738 1.654 0.172 0.479 0.800 0.400 CB 1.101 Z: 15 9.726 1.876 0.434 0.526 0.929 0.571 CB 1.014 8 residues pruned to eliminate duplicates Z: 14 5.778 1.738 0.207 0.412 0.846 0.538 CB 0.990 14 residues pruned to eliminate duplicates Z: 7 3.001 1.453 0.432 0.261 0.667 0.167 N 1.160 Z: 14 10.909 1.738 0.594 0.642 0.923 0.615 CB 1.036 Z: 8 5.058 1.659 0.451 0.544 0.857 0.714 CB 0.887 8 residues pruned to eliminate duplicates Z: 6 3.677 1.566 -0.141 0.804 0.800 0.600 N 1.172 Z: 9 6.233 1.758 0.264 0.501 0.750 0.500 CB 1.321 Z: 6 7.447 1.839 0.412 0.797 0.800 0.400 CB 1.236 Z: 9 3.678 1.500 0.375 0.330 0.750 0.375 N 1.012 Z: 6 2.993 1.460 0.521 0.486 0.800 0.600 CB 0.764 Z: 7 3.184 1.888 0.287 0.690 0.667 0.500 CB 0.675 7 residues pruned to eliminate duplicates Z: 7 2.027 1.645 0.202 0.254 0.500 0.500 N 1.110 Z: 7 5.283 1.579 0.413 0.727 1.000 1.000 CB 0.788 Z: 6 2.302 1.641 0.215 0.455 1.000 0.600 CB 0.541 Z: 12 6.795 1.771 0.379 0.227 1.000 0.455 CB 1.154 Z: 7 3.144 1.525 0.388 0.247 0.667 0.333 O 1.218 Z: 9 9.181 1.740 0.483 0.545 1.000 0.500 CB 1.203 5 residues pruned to eliminate duplicates Z: 7 4.038 1.672 0.495 0.362 0.667 0.667 CB 1.148 Z: 16 14.760 1.894 0.319 0.803 0.933 0.733 CB 1.255 14 residues pruned to eliminate duplicates Z: 11 7.930 1.478 0.617 0.797 0.800 0.300 CB 1.011 Z: 11 8.751 1.624 0.457 0.847 0.900 0.900 CB 0.964 Z: 7 6.120 1.546 0.554 0.751 0.833 0.667 O 0.998 Z: 8 6.189 1.980 0.068 0.588 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 5.874 1.873 0.235 0.451 0.857 0.571 CB 1.178 Z: 12 4.500 1.580 0.296 0.361 0.818 0.364 N 0.941 Z: 9 6.213 1.926 0.240 0.482 0.625 0.500 CB 1.499 9 residues pruned to eliminate duplicates Z: 9 5.334 1.912 0.393 0.816 0.875 0.625 CB 0.615 Z: 6 3.077 1.580 0.425 0.413 0.600 0.400 CB 1.115 8 residues pruned to eliminate duplicates Z: 10 2.983 1.683 -0.057 0.316 0.667 0.444 O 1.152 9 residues pruned to eliminate duplicates Z: 6 5.541 1.552 0.322 0.470 1.000 0.400 O 1.246 Z: 9 5.945 1.570 0.739 0.367 0.750 0.500 CB 1.184 Z: 10 2.959 1.391 0.388 0.315 0.667 0.444 N 0.940 Z: 7 5.564 1.625 0.546 0.703 0.833 0.500 CB 0.902 7 residues pruned to eliminate duplicates Z: 6 2.087 1.458 0.307 0.291 0.600 0.600 C 1.032 Z: 7 3.669 1.441 0.520 0.390 0.667 0.500 CB 1.152 Z: 6 9.879 1.661 0.537 0.782 1.000 0.600 CB 1.350 Z: 8 5.315 1.734 0.705 0.452 0.714 0.429 CB 0.999 6 residues pruned to eliminate duplicates Z: 7 6.301 1.666 0.141 0.727 1.000 0.833 CB 1.103 Z: 8 6.793 1.644 0.286 0.611 0.857 0.857 CB 1.276 8 residues pruned to eliminate duplicates Z: 9 3.379 1.547 0.403 0.303 0.625 0.375 CB 1.097 Z: 7 7.112 1.615 0.179 0.843 1.000 0.833 CB 1.136 Z: 15 8.261 1.742 0.185 0.485 0.857 0.571 CB 1.268 Z: 6 9.567 1.793 0.357 0.763 1.000 1.000 CB 1.391 5 residues pruned to eliminate duplicates Z: 8 6.867 1.590 0.481 0.751 1.000 1.000 CB 0.881 Z: 7 5.197 1.707 0.028 0.643 1.000 0.500 O 1.058 Z: 9 5.823 1.841 0.248 0.525 0.750 0.375 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 4.666 1.589 0.624 0.297 0.800 0.600 CB 1.268 Z: 6 6.209 1.529 0.685 0.671 0.800 0.400 N 1.150 8 residues pruned to eliminate duplicates Z: 6 3.052 1.309 0.308 0.647 0.800 0.800 CB 0.869 Z: 14 7.741 1.670 0.541 0.425 0.846 0.462 CB 1.066 14 residues pruned to eliminate duplicates Z: 7 7.156 1.531 0.729 0.542 1.000 0.500 N 1.059 Z: 20 4.203 1.537 0.386 0.182 0.632 0.263 CB 1.050 6 residues pruned to eliminate duplicates 10 1.756 1.668 0.126 0.164 0.667 0.444 N 0.704 ? 6 1.736 1.290 0.236 0.381 0.800 0.600 CB 0.690 ? Z: 10 2.394 1.587 0.264 0.185 0.556 0.333 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 6.061 1.613 0.333 0.399 0.875 0.500 CB 1.267 Z: 6 2.866 1.512 0.312 0.652 0.800 0.800 CB 0.701 Z: 6 2.363 1.226 0.608 0.619 1.000 0.800 O 0.479 Z: 6 3.459 1.438 0.274 0.369 1.000 0.600 CB 0.971 Z: 6 4.720 1.245 1.327 0.718 1.000 0.400 CB 0.598 Z: 8 9.194 1.586 0.378 0.785 1.000 0.857 CB 1.237 7 residues pruned to eliminate duplicates 6 1.671 1.071 0.812 0.287 0.800 0.600 N 0.611 ? Z: 8 3.240 1.528 0.400 0.239 0.714 0.286 N 1.084 Z: 10 7.019 1.739 0.745 0.729 1.000 0.667 CB 0.628 8 residues pruned to eliminate duplicates Z: 9 6.589 1.454 0.561 0.876 1.000 1.000 CB 0.746 Z: 8 7.466 1.970 0.216 0.548 0.857 0.571 CB 1.311 Z: 7 9.148 1.784 0.932 0.610 1.000 0.833 CB 0.976 Z: 21 9.713 1.532 0.479 0.417 0.850 0.450 CB 1.229 Z: 8 4.363 1.248 0.641 0.302 1.000 0.429 CB 1.005 Z: 15 4.063 1.538 0.261 0.220 0.857 0.571 CB 0.907 Z: 6 3.997 1.748 0.267 0.488 0.600 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 9 4.451 1.202 0.698 0.830 0.875 0.750 CB 0.663 Z: 8 3.019 1.447 0.348 0.221 0.714 0.286 CB 1.136 Z: 6 5.182 1.287 0.616 0.635 0.800 0.600 N 1.227 Z: 24 12.472 1.904 0.315 0.459 0.739 0.522 N 1.467 24 residues pruned to eliminate duplicates Z: 7 2.851 1.631 0.401 0.278 0.833 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 7 2.810 1.828 0.209 0.496 0.667 0.500 CB 0.782 Z: 12 6.680 1.692 0.463 0.335 0.818 0.636 CB 1.190 20 residues pruned to eliminate duplicates Z: 9 4.115 1.564 0.150 0.438 0.750 0.375 CB 1.150 Z: 6 6.922 1.449 0.875 0.627 0.800 0.400 N 1.263 Z: 10 7.208 1.559 0.467 0.659 0.889 0.556 CB 1.020 Z: 6 4.207 1.699 0.175 0.746 0.800 0.600 CB 0.945 6 residues pruned to eliminate duplicates Z: 6 3.976 1.353 0.218 0.561 1.000 0.400 N 1.018 Z: 7 2.995 1.513 0.609 0.280 0.667 0.333 N 0.965 Z: 9 5.447 1.602 0.398 0.449 0.750 0.500 CB 1.208 Z: 6 2.214 1.590 0.089 0.456 0.800 0.600 CB 0.748 7 1.623 1.409 -0.013 0.234 0.833 0.500 CB 0.779 ? Z: 7 3.165 1.349 0.188 0.419 0.833 0.667 O 1.053 Z: 8 5.446 1.537 0.455 0.603 1.000 0.429 CB 0.834 8 residues pruned to eliminate duplicates Z: 7 3.390 1.499 0.111 0.810 0.833 0.667 CB 0.761 7 residues pruned to eliminate duplicates Z: 8 7.621 1.929 0.023 0.595 1.000 0.571 CB 1.333 Z: 11 3.342 1.340 0.271 0.378 0.800 0.200 N 0.884 Z: 10 2.260 1.097 0.673 0.250 0.889 0.444 N 0.616 Z: 6 4.721 1.735 0.350 0.616 0.800 0.600 CB 1.010 7 residues pruned to eliminate duplicates Z: 12 4.454 1.712 0.115 0.283 0.818 0.455 CB 1.098 12 residues pruned to eliminate duplicates Z: 29 13.015 1.849 0.419 0.370 0.786 0.429 CB 1.371 22 residues pruned to eliminate duplicates Z: 9 2.860 1.553 0.200 0.343 0.625 0.500 CB 1.030 Z: 7 5.055 1.546 0.150 0.484 1.000 0.667 CB 1.179 Z: 19 9.816 1.743 0.533 0.342 0.722 0.556 N 1.424 19 residues pruned to eliminate duplicates Z: 8 9.362 1.538 0.312 0.854 1.000 0.714 N 1.295 Z: 10 6.443 1.723 0.404 0.384 0.889 0.333 CB 1.129 10 residues pruned to eliminate duplicates Z: 9 4.028 1.681 0.042 0.842 1.000 0.750 CB 0.606 8 residues pruned to eliminate duplicates Z: 14 7.580 1.696 0.039 0.690 0.923 0.769 CB 1.085 14 residues pruned to eliminate duplicates 6 1.324 1.304 0.321 0.313 0.800 0.400 CB 0.529 ? Z: 9 3.615 1.416 0.428 0.383 0.625 0.250 O 1.145 Z: 6 2.390 1.255 0.312 0.441 0.800 0.600 O 0.863 Z: 6 2.719 1.642 0.014 0.472 0.600 0.600 CB 1.253 Z: 7 2.067 1.281 1.031 0.322 0.500 0.333 O 0.789 6 1.874 1.415 0.385 0.332 0.600 0.400 N 0.856 ? 8 1.690 1.393 -0.069 0.330 0.571 0.286 CB 1.039 ? 7 1.769 1.411 0.483 0.248 0.500 0.333 CB 0.922 ? Z: 6 3.714 1.542 0.003 0.683 1.000 0.600 CB 0.908 Z: 6 4.134 1.428 0.410 0.431 0.800 0.800 N 1.232 Z: 7 3.440 1.090 0.668 0.431 1.000 0.667 N 0.830 Z: 6 3.357 1.305 0.150 0.663 0.800 0.600 C 1.075 6 residues pruned to eliminate duplicates 7 1.585 1.335 0.404 0.083 0.667 0.667 N 0.888 ? Z: 8 4.520 1.688 0.788 0.294 0.714 0.571 CB 0.998 Z: 10 7.068 1.781 0.208 0.378 0.889 0.556 CB 1.403 Z: 9 3.049 1.558 0.179 0.221 0.750 0.500 CB 1.086 Z: 10 2.345 1.427 0.329 0.253 0.556 0.444 O 0.984 Z: 6 2.611 1.336 0.210 0.469 0.800 0.400 O 0.931 Z: 8 2.847 1.426 0.292 0.285 0.714 0.429 O 1.042 Z: 13 9.902 1.774 0.444 0.533 0.833 0.333 CB 1.297 21 residues pruned to eliminate duplicates Z: 8 3.713 1.373 0.513 0.438 0.857 0.571 CB 0.841 6 1.507 1.562 -0.249 0.342 0.600 0.200 CB 1.137 ? Z: 17 6.158 1.776 0.134 0.569 0.875 0.375 CB 0.817 5 residues pruned to eliminate duplicates Z: 6 4.154 1.560 0.789 0.299 0.600 0.600 CA 1.389 Z: 6 6.468 1.480 0.557 0.766 0.800 0.800 CB 1.239 Z: 8 4.789 1.650 0.467 0.775 0.714 0.571 CB 0.821 8 residues pruned to eliminate duplicates Z: 11 4.017 1.668 0.035 0.348 0.700 0.600 CB 1.239 11 residues pruned to eliminate duplicates 6 1.060 1.139 0.129 0.290 0.600 0.400 CB 0.778 ? Z: 6 2.791 1.648 0.503 0.229 0.600 0.400 N 1.151 6 0.821 1.297 0.485 0.295 0.600 0.200 CB 0.400 ? Z: 6 2.218 1.330 -0.057 0.528 0.800 0.600 CB 0.962 Z: 6 3.676 1.525 0.400 0.440 0.800 0.600 CB 1.025 Z: 7 3.954 1.484 0.287 0.398 0.833 0.500 N 1.129 Z: 7 2.948 1.587 0.773 0.812 0.833 0.500 CB 0.391 7 residues pruned to eliminate duplicates 6 1.553 1.360 0.638 0.320 0.400 0.200 N 0.952 ? Z: 18 7.126 1.649 0.374 0.355 0.824 0.529 CB 1.083 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 9.243 1.787 0.854 0.832 1.000 0.800 CB 0.936 Z: 6 10.256 1.533 0.813 0.878 1.000 0.800 O 1.198 5 residues pruned to eliminate duplicates Z: 7 8.991 1.448 0.558 0.847 1.000 0.833 CB 1.208 6 residues pruned to eliminate duplicates Z: 6 3.856 1.340 0.676 0.699 1.000 0.400 N 0.640 6 residues pruned to eliminate duplicates Z: 6 7.664 1.991 0.024 0.661 1.000 0.800 CB 1.448 Z: 6 4.497 1.566 0.198 0.430 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 7 7.626 1.979 0.225 0.543 0.833 0.500 CB 1.478 6 residues pruned to eliminate duplicates Z: 6 5.992 1.692 0.703 0.480 0.800 0.400 CB 1.186 6 residues pruned to eliminate duplicates Z: 8 4.649 1.562 0.652 0.325 0.714 0.571 N 1.156 8 residues pruned to eliminate duplicates Z: 6 3.977 1.393 0.373 0.585 0.800 0.400 N 1.071 6 residues pruned to eliminate duplicates Z: 20 7.479 1.667 0.548 0.262 0.737 0.368 CB 1.184 8 residues pruned to eliminate duplicates Z: 6 3.402 1.303 0.704 0.354 0.800 0.600 CA 1.003 Z: 6 4.054 1.315 0.439 0.439 1.000 0.400 O 1.021 Z: 8 7.924 1.566 0.538 0.711 0.857 0.714 CB 1.197 8 residues pruned to eliminate duplicates Z: 10 4.936 1.530 0.290 0.513 0.778 0.444 CB 1.058 Z: 6 8.760 1.675 0.404 0.776 1.000 0.600 CB 1.305 16 residues pruned to eliminate duplicates Z: 8 7.415 1.623 0.268 0.686 0.857 0.857 CB 1.339 8 residues pruned to eliminate duplicates Z: 8 6.303 1.480 0.527 0.588 0.857 0.571 CB 1.130 8 residues pruned to eliminate duplicates Z: 9 5.804 1.766 0.171 0.235 1.000 0.500 CB 1.350 8 residues pruned to eliminate duplicates Z: 6 4.405 1.709 0.081 0.371 1.000 0.600 O 1.225 6 residues pruned to eliminate duplicates Z: 9 4.639 1.748 0.141 0.225 0.875 0.375 CB 1.297 9 residues pruned to eliminate duplicates Z: 9 4.532 1.716 0.433 0.168 0.750 0.375 CB 1.300 9 residues pruned to eliminate duplicates Z: 8 6.209 1.931 0.291 0.266 0.857 0.714 N 1.433 10 residues pruned to eliminate duplicates Z: 9 4.048 1.183 0.639 0.482 0.875 0.500 CB 0.859 7 residues pruned to eliminate duplicates 6 0.392 1.102 0.596 0.757 0.800 0.600 CB 0.099 ? Z: 10 7.444 1.639 0.263 0.833 0.889 0.778 CB 1.012 10 residues pruned to eliminate duplicates Z: 8 2.570 1.380 0.299 0.601 1.000 0.571 CB 0.492 8 residues pruned to eliminate duplicates Z: 12 6.010 1.540 0.403 0.364 0.818 0.273 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 5.790 1.642 0.133 0.628 0.833 0.667 CB 1.352 7 residues pruned to eliminate duplicates Z: 7 5.404 1.835 0.126 0.487 0.833 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 15 4.248 1.701 0.263 0.266 0.714 0.429 CB 0.966 15 residues pruned to eliminate duplicates Z: 8 6.689 1.692 0.357 0.534 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 12 6.543 1.966 0.046 0.500 0.818 0.364 CB 1.173 18 residues pruned to eliminate duplicates Z: 7 5.290 1.946 0.298 0.536 0.833 0.833 CB 0.991 Z: 6 7.969 1.918 0.493 0.671 0.800 0.600 CB 1.329 7 residues pruned to eliminate duplicates Z: 8 8.327 1.808 0.558 0.753 0.857 0.571 CB 1.041 6 residues pruned to eliminate duplicates Z: 9 6.049 1.395 0.224 0.824 1.000 0.625 CB 0.946 Z: 9 5.971 1.434 0.370 0.823 1.000 0.750 CB 0.812 9 residues pruned to eliminate duplicates Z: 7 6.747 1.519 0.570 0.878 1.000 0.833 CB 0.838 7 residues pruned to eliminate duplicates Z: 7 6.014 1.544 0.307 0.851 1.000 0.667 CB 0.900 7 residues pruned to eliminate duplicates Z: 9 3.271 1.664 0.362 0.372 0.875 0.375 CB 0.669 8 residues pruned to eliminate duplicates Z: 9 8.689 1.508 0.861 0.839 1.000 0.750 CB 0.817 9 residues pruned to eliminate duplicates Z: 6 7.826 1.446 0.732 0.881 1.000 1.000 CB 1.012 6 residues pruned to eliminate duplicates Z: 8 10.313 1.988 0.331 0.701 0.857 0.714 CB 1.430 29 residues pruned to eliminate duplicates Z: 6 7.550 1.804 0.162 0.832 1.000 0.800 N 1.210 6 residues pruned to eliminate duplicates Z: 6 4.579 2.219 0.252 0.445 0.600 0.400 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 5.224 1.912 0.229 0.543 0.833 0.833 CB 1.044 7 residues pruned to eliminate duplicates Z: 11 5.895 1.857 0.435 0.409 0.800 0.600 CB 0.962 21 residues pruned to eliminate duplicates Z: 7 11.966 2.066 0.245 0.874 1.000 1.000 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 14.048 1.716 0.351 0.890 1.000 0.900 N 1.379 8 residues pruned to eliminate duplicates Z: 10 12.670 1.803 0.356 0.846 1.000 0.667 CB 1.283 10 residues pruned to eliminate duplicates Z: 12 9.343 1.785 0.278 0.645 0.909 0.818 CB 1.186 12 residues pruned to eliminate duplicates Z: 7 2.762 1.430 0.357 0.450 0.667 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 10 2.977 1.454 0.203 0.545 0.556 0.556 CB 0.977 Z: 8 4.509 1.423 0.459 0.749 0.857 0.571 N 0.767 14 residues pruned to eliminate duplicates Z: 8 8.997 1.681 0.670 0.617 0.857 0.714 O 1.265 Z: 17 9.805 1.952 0.255 0.440 0.812 0.625 CB 1.310 31 residues pruned to eliminate duplicates Z: 7 3.690 1.461 0.606 0.413 1.000 0.667 N 0.703 7 residues pruned to eliminate duplicates Z: 13 7.474 2.003 0.066 0.480 0.917 0.667 CB 1.124 13 residues pruned to eliminate duplicates Z: 14 8.898 2.032 0.064 0.496 0.923 0.692 CB 1.241 14 residues pruned to eliminate duplicates Z: 15 10.690 1.994 0.300 0.503 0.857 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 19 10.968 1.894 0.325 0.481 0.833 0.611 CB 1.259 19 residues pruned to eliminate duplicates Z: 18 10.806 1.917 0.308 0.401 0.882 0.529 CB 1.314 18 residues pruned to eliminate duplicates Z: 16 9.500 1.992 0.282 0.480 0.800 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 17 11.267 1.930 0.283 0.522 0.875 0.750 CB 1.273 17 residues pruned to eliminate duplicates Z: 12 4.281 1.695 -0.030 0.257 0.727 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 13 4.409 1.738 0.065 0.293 0.750 0.333 CB 1.156 13 residues pruned to eliminate duplicates Z: 15 6.294 1.735 0.198 0.279 0.929 0.357 CB 1.118 15 residues pruned to eliminate duplicates Z: 23 10.552 1.852 0.364 0.399 0.864 0.545 CB 1.148 23 residues pruned to eliminate duplicates Z: 10 4.386 1.693 0.258 0.238 0.889 0.444 CB 1.047 10 residues pruned to eliminate duplicates Z: 8 2.784 1.558 0.323 0.111 0.714 0.286 CB 1.170 Z: 6 6.082 1.479 0.636 0.758 1.000 0.600 O 0.893 Z: 8 10.693 1.540 0.875 0.653 1.000 0.714 O 1.213 6 residues pruned to eliminate duplicates Z: 6 6.244 1.519 0.550 0.728 0.800 0.400 C 1.208 6 residues pruned to eliminate duplicates Z: 13 6.850 1.531 0.347 0.518 0.833 0.750 CB 1.131 13 residues pruned to eliminate duplicates Z: 11 11.895 1.657 0.473 0.611 1.000 0.600 CB 1.388 8 residues pruned to eliminate duplicates Z: 8 10.043 1.517 0.949 0.760 0.857 0.571 N 1.188 8 residues pruned to eliminate duplicates Z: 9 3.882 1.622 0.603 0.286 0.750 0.625 N 0.895 6 residues pruned to eliminate duplicates Z: 7 8.906 1.606 0.597 0.886 1.000 0.833 CB 1.023 7 residues pruned to eliminate duplicates Z: 6 7.843 1.507 0.937 0.699 1.000 0.400 N 1.002 8 residues pruned to eliminate duplicates Z: 9 11.129 1.632 0.650 0.843 1.000 0.625 CB 1.088 16 residues pruned to eliminate duplicates Z: 10 15.031 1.658 0.774 0.835 1.000 0.667 CB 1.276 10 residues pruned to eliminate duplicates Z: 10 9.694 1.596 0.370 0.869 0.889 0.778 N 1.214 10 residues pruned to eliminate duplicates Z: 9 7.873 1.546 0.603 0.676 1.000 0.625 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 6.807 1.629 0.230 0.663 1.000 0.714 N 1.103 8 residues pruned to eliminate duplicates Z: 8 11.098 1.655 0.743 0.761 1.000 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 15 13.507 1.817 0.756 0.542 0.857 0.571 CB 1.267 12 residues pruned to eliminate duplicates Z: 8 6.010 1.641 0.396 0.630 1.000 0.429 CB 0.877 8 residues pruned to eliminate duplicates Z: 12 10.763 1.957 0.445 0.568 1.000 0.727 CB 1.075 12 residues pruned to eliminate duplicates Z: 13 11.119 1.959 0.403 0.553 1.000 0.583 CB 1.109 13 residues pruned to eliminate duplicates Z: 22 9.960 1.801 0.499 0.430 0.857 0.429 CB 1.011 16 residues pruned to eliminate duplicates Z: 6 5.899 1.778 0.194 0.521 1.000 0.400 CB 1.218 6 residues pruned to eliminate duplicates Z: 20 7.954 1.784 0.428 0.387 0.842 0.421 CB 0.959 20 residues pruned to eliminate duplicates Z: 15 3.731 1.527 0.244 0.273 0.714 0.214 CB 0.951 11 residues pruned to eliminate duplicates 6 1.942 1.477 0.466 0.322 0.600 0.000 CB 0.814 ? Z: 13 10.164 1.653 0.720 0.517 0.917 0.333 CB 1.107 6 residues pruned to eliminate duplicates Z: 10 5.840 1.679 0.176 0.487 1.000 0.333 CB 0.998 10 residues pruned to eliminate duplicates Z: 14 6.451 1.782 0.277 0.325 0.769 0.308 CB 1.240 14 residues pruned to eliminate duplicates Z: 17 5.313 1.721 0.424 0.232 0.625 0.312 CB 1.185 10 residues pruned to eliminate duplicates Z: 8 4.274 1.677 0.351 0.564 0.714 0.286 CB 0.938 8 residues pruned to eliminate duplicates Z: 13 7.636 1.891 0.305 0.400 0.750 0.250 CB 1.323 16 residues pruned to eliminate duplicates Z: 6 4.716 1.753 0.047 0.729 1.000 0.200 CB 0.934 6 residues pruned to eliminate duplicates Z: 13 6.432 1.783 0.208 0.315 0.750 0.333 N 1.409 13 residues pruned to eliminate duplicates Z: 10 7.560 1.843 0.133 0.385 1.000 0.333 CB 1.364 10 residues pruned to eliminate duplicates Z: 7 4.658 2.037 -0.029 0.259 0.833 0.167 CB 1.521 7 residues pruned to eliminate duplicates Z: 13 2.981 1.738 0.129 0.151 0.667 0.167 CB 1.010 13 residues pruned to eliminate duplicates Z: 11 4.755 1.768 0.145 0.172 0.900 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 11 8.756 1.741 0.190 0.603 0.900 0.400 N 1.346 Z: 6 4.285 1.386 0.335 0.418 1.000 0.200 N 1.129 5 residues pruned to eliminate duplicates Z: 6 6.677 1.893 0.559 0.447 1.000 0.400 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 12.197 1.923 0.651 0.636 0.800 0.700 CB 1.337 18 residues pruned to eliminate duplicates Z: 14 10.015 1.494 0.898 0.693 0.769 0.462 CB 1.068 14 residues pruned to eliminate duplicates Z: 13 13.142 1.684 0.580 0.700 1.000 0.667 CB 1.188 12 residues pruned to eliminate duplicates Z: 15 12.498 1.543 0.703 0.737 1.000 0.643 CB 1.028 16 residues pruned to eliminate duplicates Z: 9 11.370 1.725 0.714 0.716 1.000 0.750 CB 1.118 9 residues pruned to eliminate duplicates Z: 13 9.947 1.606 0.315 0.734 0.833 0.583 CB 1.322 13 residues pruned to eliminate duplicates Z: 11 10.573 1.648 0.762 0.668 0.900 0.600 CB 1.096 11 residues pruned to eliminate duplicates Z: 12 10.848 1.723 0.592 0.657 1.000 0.455 CB 1.031 10 residues pruned to eliminate duplicates Z: 11 14.250 1.771 0.762 0.757 0.900 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 17 8.716 1.601 0.773 0.470 0.812 0.375 CB 0.974 17 residues pruned to eliminate duplicates Z: 18 12.107 1.666 0.523 0.571 0.882 0.412 CB 1.225 15 residues pruned to eliminate duplicates Z: 16 11.686 1.533 0.705 0.736 0.933 0.733 CB 1.000 16 residues pruned to eliminate duplicates Z: 8 9.968 1.845 0.693 0.571 0.857 0.429 N 1.314 8 residues pruned to eliminate duplicates Z: 15 16.428 1.872 0.536 0.866 1.000 0.643 CB 1.117 16 residues pruned to eliminate duplicates Z: 15 14.033 1.854 0.448 0.804 0.929 0.714 CB 1.154 15 residues pruned to eliminate duplicates Z: 13 7.615 1.759 0.370 0.639 0.750 0.500 CB 1.067 13 residues pruned to eliminate duplicates Z: 8 13.389 2.036 0.456 0.880 0.857 0.857 CB 1.443 8 residues pruned to eliminate duplicates Z: 10 11.037 1.953 0.241 0.769 1.000 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 13 11.997 1.868 0.267 0.668 1.000 0.667 CB 1.253 13 residues pruned to eliminate duplicates Z: 13 12.963 1.941 0.358 0.705 0.833 0.500 CB 1.414 13 residues pruned to eliminate duplicates Z: 7 8.037 1.782 0.645 0.765 0.833 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 17 12.803 1.794 0.403 0.712 0.938 0.625 CB 1.119 17 residues pruned to eliminate duplicates Z: 16 12.926 1.875 0.292 0.672 0.933 0.533 CB 1.259 16 residues pruned to eliminate duplicates Z: 17 12.728 1.823 0.370 0.636 0.875 0.625 CB 1.282 17 residues pruned to eliminate duplicates Z: 15 15.729 1.874 0.403 0.764 1.000 0.571 CB 1.266 15 residues pruned to eliminate duplicates Z: 15 10.119 1.808 0.445 0.644 0.929 0.571 CB 0.975 15 residues pruned to eliminate duplicates Z: 25 11.787 1.758 0.450 0.476 0.792 0.417 CB 1.221 20 residues pruned to eliminate duplicates Z: 6 3.047 1.681 0.066 0.327 0.800 0.800 CB 1.149 6 residues pruned to eliminate duplicates Z: 11 3.679 1.740 0.080 0.255 0.800 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 13 4.854 1.683 0.277 0.358 0.833 0.583 CB 0.912 13 residues pruned to eliminate duplicates Z: 6 4.648 1.392 0.875 0.590 1.000 0.600 CB 0.730 Z: 8 7.681 1.474 0.902 0.699 0.857 0.429 CB 1.007 6 residues pruned to eliminate duplicates Z: 6 8.320 1.663 0.712 0.698 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 12 3.720 1.285 0.650 0.344 0.727 0.455 CB 0.861 13 residues pruned to eliminate duplicates Z: 6 8.353 1.680 0.861 0.566 1.000 0.600 N 1.121 6 residues pruned to eliminate duplicates Z: 9 7.368 1.725 0.296 0.417 1.000 0.625 O 1.271 9 residues pruned to eliminate duplicates Z: 12 8.148 1.928 0.412 0.339 0.727 0.364 O 1.478 12 residues pruned to eliminate duplicates Z: 12 14.390 1.982 0.519 0.463 0.909 0.636 N 1.647 13 residues pruned to eliminate duplicates Z: 6 4.713 1.864 0.693 0.349 0.600 0.200 CB 1.311 6 residues pruned to eliminate duplicates Z: 12 12.370 1.963 0.571 0.431 0.818 0.364 N 1.589 13 residues pruned to eliminate duplicates Z: 8 4.430 1.782 0.738 0.237 0.571 0.286 N 1.284 8 residues pruned to eliminate duplicates Z: 18 11.421 1.895 0.367 0.396 0.824 0.471 N 1.448 18 residues pruned to eliminate duplicates Z: 21 13.364 1.910 0.312 0.500 0.850 0.550 CB 1.402 21 residues pruned to eliminate duplicates Z: 24 12.499 1.835 0.444 0.408 0.783 0.478 CB 1.385 24 residues pruned to eliminate duplicates Z: 19 12.303 1.937 0.364 0.367 0.833 0.556 N 1.519 19 residues pruned to eliminate duplicates Z: 19 10.405 1.973 0.297 0.375 0.722 0.556 N 1.517 19 residues pruned to eliminate duplicates Z: 24 12.904 1.844 0.445 0.338 0.826 0.478 N 1.457 24 residues pruned to eliminate duplicates Z: 22 13.941 1.914 0.543 0.429 0.762 0.524 N 1.455 22 residues pruned to eliminate duplicates Z: 21 14.173 1.961 0.363 0.449 0.800 0.500 N 1.562 20 residues pruned to eliminate duplicates Z: 9 4.928 1.752 0.205 0.554 0.875 0.625 CB 0.894 Z: 7 5.391 1.752 0.313 0.634 0.833 0.500 CB 1.012 5 residues pruned to eliminate duplicates Z: 8 5.727 1.964 0.111 0.427 0.857 0.857 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 5.179 1.854 0.528 0.468 0.667 0.444 CB 0.944 14 residues pruned to eliminate duplicates Z: 6 8.544 1.571 0.533 0.794 1.000 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 20 8.274 1.785 0.216 0.478 0.895 0.684 CB 1.000 15 residues pruned to eliminate duplicates Z: 13 9.250 1.931 0.148 0.779 0.917 0.667 CB 1.028 13 residues pruned to eliminate duplicates Z: 21 10.897 1.893 0.345 0.490 0.900 0.450 CB 1.075 21 residues pruned to eliminate duplicates Z: 11 9.825 1.758 0.614 0.782 1.000 0.700 CB 0.854 9 residues pruned to eliminate duplicates Z: 12 10.896 1.761 0.484 0.788 0.818 0.636 CB 1.193 9 residues pruned to eliminate duplicates Z: 13 10.531 1.695 0.549 0.646 1.000 0.583 CB 1.011 22 residues pruned to eliminate duplicates Z: 17 11.705 1.790 0.552 0.783 0.938 0.438 CB 0.875 17 residues pruned to eliminate duplicates Z: 8 5.654 1.685 0.657 0.573 0.571 0.429 CB 1.248 8 residues pruned to eliminate duplicates Z: 13 8.876 1.615 0.687 0.633 0.917 0.417 CB 0.906 15 residues pruned to eliminate duplicates Z: 12 7.666 1.636 0.689 0.637 0.818 0.455 CB 0.899 9 residues pruned to eliminate duplicates Z: 12 9.490 1.712 0.784 0.656 0.818 0.545 CB 0.990 12 residues pruned to eliminate duplicates Z: 12 6.237 1.708 0.486 0.436 0.818 0.273 CB 0.967 12 residues pruned to eliminate duplicates Z: 19 9.303 1.918 0.206 0.595 0.833 0.611 CB 1.039 19 residues pruned to eliminate duplicates 329 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 8 D: 7 E: 6 F: 8 G: 6 H: 9 I: 13 J: 8 K: 10 L: 12 M: 8 N: 23 O: 11 P: 10 Q: 25 R: 12 S: 13 T: 20 U: 18 V: 8 W: 10 X: 13 Y: 31 Z: 24 CC for partial structure against native data = 16.21 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.474, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3122 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.057 1.920 0.416 0.573 0.833 0.417 CB 1.075 B: 14 11.344 1.733 0.571 0.453 0.846 0.462 CB 1.433 C: 13 8.170 1.816 0.249 0.510 0.917 0.583 CB 1.123 12 residues pruned to eliminate duplicates D: 11 9.589 1.760 0.501 0.856 0.800 0.700 CB 1.058 E: 6 2.326 1.604 -0.073 0.615 0.600 0.600 CB 1.045 6 1.948 1.711 0.157 0.491 0.800 0.400 CB 0.556 ? F: 6 8.067 1.623 0.253 0.758 1.000 0.800 O 1.409 G: 8 4.718 1.783 0.198 0.393 0.857 0.571 N 1.090 H: 7 4.367 1.869 0.298 0.289 0.833 0.333 CB 1.117 I: 6 11.289 1.947 0.544 0.866 1.000 0.800 CB 1.230 J: 7 4.263 1.712 0.313 0.505 0.833 0.667 CB 0.925 K: 8 12.345 1.787 0.680 0.863 0.857 0.857 CB 1.330 11 residues pruned to eliminate duplicates L: 8 3.945 1.835 0.112 0.477 0.857 0.429 CB 0.873 M: 8 4.506 1.868 0.157 0.876 0.714 0.714 CB 0.801 N: 13 3.826 1.834 -0.060 0.249 0.833 0.333 CB 1.026 8 residues pruned to eliminate duplicates O: 10 9.012 1.819 0.654 0.615 0.778 0.667 CB 1.152 P: 8 7.712 1.886 0.086 0.717 0.857 0.857 CB 1.364 8 residues pruned to eliminate duplicates Q: 10 4.849 1.381 0.374 0.360 0.889 0.444 CB 1.114 R: 6 7.544 2.069 0.194 0.834 1.000 1.000 CB 1.023 S: 12 5.186 1.644 0.558 0.425 0.818 0.455 CB 0.807 12 residues pruned to eliminate duplicates T: 8 8.086 1.694 0.475 0.650 0.857 0.571 N 1.241 U: 7 2.525 1.436 0.478 0.329 0.667 0.500 N 0.880 V: 6 4.569 2.121 0.435 0.351 0.600 0.200 CB 1.314 6 residues pruned to eliminate duplicates W: 17 15.184 1.879 0.495 0.746 0.938 0.625 CB 1.157 8 residues pruned to eliminate duplicates X: 6 7.498 1.478 0.892 0.655 1.000 0.600 N 1.038 Y: 8 4.297 1.560 0.170 0.512 0.857 0.429 CB 1.025 Z: 8 10.120 1.786 0.415 0.849 0.857 0.857 CB 1.308 8 residues pruned to eliminate duplicates Z: 6 6.021 1.918 -0.038 0.491 1.000 0.800 N 1.472 Z: 9 8.907 1.939 0.052 0.572 1.000 0.750 CB 1.440 9 residues pruned to eliminate duplicates Z: 7 12.390 1.888 0.245 0.805 1.000 0.833 N 1.649 Z: 6 2.149 1.255 0.923 0.802 0.600 0.600 N 0.510 Z: 11 7.676 1.837 0.258 0.593 1.000 0.600 CB 0.960 13 residues pruned to eliminate duplicates Z: 6 2.402 1.416 0.373 0.470 0.600 0.600 CB 0.950 Z: 7 4.767 1.636 0.463 0.800 0.833 0.667 CB 0.751 Z: 6 2.616 1.726 0.508 0.883 1.000 0.800 CB 0.325 Z: 9 6.225 1.807 0.300 0.821 1.000 0.625 CB 0.709 Z: 15 10.641 1.977 0.147 0.544 0.929 0.643 CB 1.293 Z: 6 2.310 1.586 0.442 0.244 0.600 0.200 CB 1.012 Z: 9 7.349 1.837 0.138 0.435 0.875 0.500 CB 1.520 9 residues pruned to eliminate duplicates Z: 6 2.562 1.834 -0.088 0.424 0.600 0.200 CB 1.237 Z: 11 9.613 1.764 0.922 0.872 0.900 0.900 CB 0.726 9 residues pruned to eliminate duplicates Z: 11 13.182 1.903 0.386 0.539 1.000 1.000 CB 1.522 11 residues pruned to eliminate duplicates Z: 6 8.497 1.577 0.490 0.717 1.000 0.800 CB 1.329 Z: 8 15.760 1.988 0.523 0.705 1.000 0.857 N 1.632 8 residues pruned to eliminate duplicates Z: 7 8.862 1.749 0.402 0.826 0.833 0.500 N 1.336 7 residues pruned to eliminate duplicates Z: 9 6.844 1.834 0.281 0.425 0.750 0.500 N 1.485 8 residues pruned to eliminate duplicates Z: 9 7.834 1.606 0.494 0.512 0.875 0.750 O 1.304 9 residues pruned to eliminate duplicates Z: 8 6.442 1.471 0.813 0.789 0.714 0.714 N 0.991 Z: 8 2.724 1.623 0.246 0.214 0.571 0.429 CB 1.248 Z: 8 3.588 1.304 0.364 0.451 1.000 0.714 CB 0.802 Z: 11 8.557 1.744 0.607 0.832 0.900 0.600 CB 0.805 11 residues pruned to eliminate duplicates Z: 8 10.151 1.673 0.300 0.736 1.000 0.429 N 1.426 8 residues pruned to eliminate duplicates Z: 11 3.556 1.804 -0.087 0.361 0.800 0.600 CB 0.991 Z: 13 11.548 1.759 0.558 0.780 0.917 0.583 CB 1.037 11 residues pruned to eliminate duplicates Z: 9 5.999 1.786 0.486 0.723 0.875 0.625 CB 0.747 9 residues pruned to eliminate duplicates Z: 13 16.078 1.811 0.745 0.786 0.917 0.667 CB 1.246 14 residues pruned to eliminate duplicates Z: 6 2.536 2.041 -0.169 0.561 1.000 0.800 CB 0.630 Z: 6 6.813 1.857 0.238 0.844 1.000 0.600 O 0.985 Z: 15 9.757 1.869 0.330 0.478 0.857 0.429 CB 1.252 14 residues pruned to eliminate duplicates Z: 9 8.276 1.810 0.486 0.804 0.875 0.750 CB 0.954 9 residues pruned to eliminate duplicates Z: 8 9.247 1.915 0.353 0.775 0.857 0.857 CB 1.234 8 residues pruned to eliminate duplicates Z: 11 12.805 1.646 0.789 0.830 0.900 0.800 N 1.149 11 residues pruned to eliminate duplicates Z: 6 5.010 1.609 0.224 0.427 1.000 0.600 O 1.228 Z: 7 11.194 1.574 0.874 0.834 1.000 0.500 O 1.161 6 residues pruned to eliminate duplicates Z: 7 2.533 1.549 0.795 0.248 0.500 0.500 CB 0.994 Z: 9 6.873 1.604 0.605 0.741 1.000 0.500 CB 0.761 Z: 9 5.091 1.907 0.032 0.595 0.875 0.625 CB 0.955 9 residues pruned to eliminate duplicates Z: 7 8.059 1.910 0.215 0.688 0.833 0.667 N 1.432 Z: 6 3.548 1.675 -0.059 0.469 0.800 0.400 O 1.299 Z: 16 6.689 1.956 0.019 0.507 0.867 0.533 CB 0.993 16 residues pruned to eliminate duplicates Z: 7 2.584 1.652 0.190 0.329 0.667 0.333 CB 0.971 Z: 8 6.302 1.663 0.454 0.877 1.000 1.000 CB 0.716 10 1.478 1.501 0.113 0.329 0.556 0.444 CB 0.641 ? Z: 6 5.416 1.385 0.977 0.707 0.800 0.600 O 0.916 Z: 7 8.439 1.751 0.310 0.858 1.000 1.000 CB 1.106 Z: 12 7.989 1.629 0.670 0.556 0.818 0.545 CB 1.025 11 residues pruned to eliminate duplicates Z: 7 9.714 1.763 0.690 0.826 1.000 0.833 CB 1.004 7 residues pruned to eliminate duplicates Z: 12 10.657 1.874 0.336 0.776 1.000 0.727 CB 1.005 12 residues pruned to eliminate duplicates Z: 12 11.058 2.052 0.158 0.697 1.000 0.909 CB 1.172 11 residues pruned to eliminate duplicates Z: 24 11.466 1.754 0.174 0.634 0.913 0.478 CB 1.122 18 residues pruned to eliminate duplicates Z: 7 4.411 1.579 0.426 0.317 1.000 0.333 CB 0.979 Z: 10 3.542 1.434 0.361 0.198 0.778 0.333 CB 1.114 10 residues pruned to eliminate duplicates 6 1.675 1.577 0.451 0.398 0.600 0.600 CB 0.607 ? Z: 9 5.200 1.480 0.548 0.435 0.875 0.375 CB 0.981 Z: 6 4.029 1.902 0.183 0.540 0.800 0.400 CB 0.963 Z: 9 2.195 1.517 0.098 0.244 0.625 0.375 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 3.163 1.443 0.292 0.341 0.750 0.375 CB 0.951 7 1.698 1.414 0.373 0.393 0.833 0.333 CB 0.480 ? Z: 17 12.249 1.840 0.374 0.782 0.938 0.625 CB 1.008 17 residues pruned to eliminate duplicates Z: 6 6.186 1.576 0.694 0.830 0.800 0.400 CB 0.974 6 1.178 1.355 -0.471 0.397 1.000 0.800 C 0.820 ? Z: 6 5.879 1.668 0.612 0.368 1.000 0.200 CB 1.127 Z: 13 5.303 1.505 0.218 0.347 0.833 0.250 CB 1.183 Z: 10 3.427 1.736 0.589 0.424 0.778 0.444 CB 0.576 Z: 17 5.794 1.809 0.090 0.361 0.688 0.438 CB 1.241 Z: 8 9.560 1.616 0.468 0.803 1.000 0.571 N 1.169 8 residues pruned to eliminate duplicates Z: 7 4.132 1.402 0.002 0.694 1.000 0.667 C 1.005 Z: 10 6.862 1.632 0.598 0.668 0.778 0.778 CB 0.966 10 residues pruned to eliminate duplicates Z: 7 3.603 1.554 0.406 0.298 0.833 0.333 N 1.011 Z: 6 6.416 1.434 0.959 0.731 0.800 0.600 N 1.037 Z: 8 2.837 1.397 0.475 0.374 0.714 0.429 CB 0.834 Z: 8 2.682 1.637 0.472 0.210 0.429 0.429 N 1.384 Z: 9 3.925 1.532 0.433 0.634 0.875 0.500 CB 0.637 9 residues pruned to eliminate duplicates Z: 8 6.708 1.522 0.122 0.788 1.000 0.857 N 1.153 Z: 13 9.047 1.584 0.752 0.600 0.750 0.417 CB 1.141 8 residues pruned to eliminate duplicates Z: 12 7.081 1.742 0.188 0.898 1.000 0.909 CB 0.738 Z: 10 3.028 1.563 -0.115 0.291 0.778 0.444 CB 1.186 10 residues pruned to eliminate duplicates Z: 7 5.101 1.072 0.993 0.874 0.833 0.833 N 0.851 Z: 6 4.714 1.215 0.912 0.772 0.800 0.600 N 0.892 Z: 6 6.169 1.831 0.117 0.806 1.000 0.600 CB 1.033 Z: 6 5.244 1.787 0.215 0.670 0.800 0.800 CB 1.153 Z: 6 2.681 1.675 0.720 0.402 0.600 0.400 CB 0.769 Z: 9 7.747 1.686 0.791 0.417 0.750 0.500 CB 1.319 5 residues pruned to eliminate duplicates Z: 6 7.334 1.852 0.356 0.528 1.000 0.400 CB 1.270 Z: 10 6.868 1.792 0.235 0.447 0.778 0.444 CB 1.404 Z: 7 2.286 1.515 0.259 0.191 0.667 0.333 N 1.061 Z: 10 15.768 2.014 0.439 0.660 1.000 0.556 CB 1.564 9 residues pruned to eliminate duplicates Z: 6 3.628 1.470 0.483 0.454 0.800 0.400 CB 0.976 8 1.544 1.305 0.404 0.397 0.857 0.286 CB 0.414 ? Z: 8 4.128 1.789 0.126 0.400 0.714 0.429 CB 1.205 8 residues pruned to eliminate duplicates 7 0.359 1.451 0.417 0.306 0.500 0.333 CB 0.177 ? Z: 15 8.213 1.585 0.273 0.775 1.000 0.643 CB 0.854 14 residues pruned to eliminate duplicates 6 1.666 1.437 0.178 0.100 0.800 0.200 O 0.917 ? Z: 6 2.220 1.742 -0.134 0.598 0.800 0.800 CB 0.749 Z: 10 5.967 1.618 0.457 0.431 0.778 0.444 CB 1.165 10 residues pruned to eliminate duplicates Z: 9 2.984 1.357 0.373 0.307 0.750 0.250 CB 0.935 Z: 7 4.736 1.326 0.376 0.464 1.000 0.500 N 1.099 Z: 7 4.389 1.494 0.252 0.685 0.833 0.667 CB 0.970 6 1.287 1.376 -0.124 0.304 0.600 0.400 CB 0.989 ? Z: 7 2.701 1.545 0.437 0.246 0.500 0.500 O 1.332 Z: 6 2.538 1.245 0.402 0.415 0.800 0.200 CB 0.889 Z: 9 3.359 1.459 0.501 0.391 0.625 0.250 CB 0.973 9 residues pruned to eliminate duplicates Z: 7 2.552 1.333 0.153 0.395 0.833 0.333 N 0.909 Z: 7 6.808 1.569 0.791 0.511 0.833 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 3.161 1.679 0.138 0.294 0.800 0.400 CB 1.165 Z: 9 3.698 1.472 0.557 0.298 0.625 0.375 CB 1.144 Z: 7 2.970 1.624 -0.099 0.629 1.000 0.667 CB 0.734 Z: 6 4.613 1.722 0.127 0.336 1.000 0.600 CB 1.271 Z: 6 4.226 1.905 -0.220 0.443 0.800 0.600 CB 1.686 Z: 9 4.510 1.754 0.299 0.526 0.875 0.625 CB 0.780 8 residues pruned to eliminate duplicates Z: 12 5.074 1.684 0.149 0.864 0.818 0.636 CB 0.709 12 residues pruned to eliminate duplicates Z: 9 2.161 1.465 0.314 0.231 0.625 0.375 N 0.868 Z: 8 2.301 1.490 -0.033 0.347 0.714 0.429 CB 0.998 Z: 6 2.148 1.348 0.335 0.201 0.800 0.600 CB 0.951 Z: 6 6.130 1.780 0.464 0.365 0.800 0.600 N 1.521 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.073 1.710 0.715 0.603 0.750 0.750 CB 0.885 9 residues pruned to eliminate duplicates Z: 10 6.634 1.655 0.402 0.547 0.889 0.778 CB 1.024 9 residues pruned to eliminate duplicates Z: 7 3.809 1.190 0.601 0.524 1.000 0.833 O 0.797 8 residues pruned to eliminate duplicates Z: 7 5.000 1.348 0.821 0.574 1.000 0.333 O 0.774 5 residues pruned to eliminate duplicates Z: 6 4.759 1.465 0.864 0.595 0.800 0.200 O 0.890 6 residues pruned to eliminate duplicates Z: 7 12.287 1.897 0.310 0.741 1.000 0.667 O 1.626 7 residues pruned to eliminate duplicates Z: 8 8.480 1.723 0.228 0.779 0.857 0.429 O 1.382 8 residues pruned to eliminate duplicates Z: 7 10.379 1.743 0.464 0.642 1.000 0.667 N 1.455 7 residues pruned to eliminate duplicates Z: 7 11.586 1.863 0.294 0.797 1.000 0.833 CB 1.513 7 residues pruned to eliminate duplicates Z: 8 8.094 1.784 0.270 0.622 0.857 0.857 CB 1.404 8 residues pruned to eliminate duplicates Z: 7 5.911 1.744 0.041 0.468 1.000 0.833 CB 1.373 6 residues pruned to eliminate duplicates Z: 7 7.504 1.794 0.712 0.663 0.833 0.333 CB 1.029 7 residues pruned to eliminate duplicates Z: 8 3.730 1.631 0.815 0.288 0.571 0.286 CB 1.057 8 residues pruned to eliminate duplicates Z: 8 8.416 1.490 0.788 0.678 1.000 0.571 CB 1.014 5 residues pruned to eliminate duplicates Z: 7 11.286 1.644 1.177 0.812 0.833 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 15 4.562 1.404 0.553 0.226 0.857 0.214 CB 0.899 Z: 7 3.820 1.500 0.431 0.489 1.000 0.833 CB 0.735 6 residues pruned to eliminate duplicates Z: 10 7.818 1.537 0.592 0.796 0.778 0.556 CB 1.057 Z: 11 6.663 1.620 0.487 0.781 0.900 0.600 CB 0.758 11 residues pruned to eliminate duplicates Z: 12 7.656 1.573 0.520 0.726 0.818 0.636 CB 0.963 11 residues pruned to eliminate duplicates Z: 11 5.972 1.633 0.328 0.813 0.900 0.900 CB 0.737 11 residues pruned to eliminate duplicates Z: 11 6.994 1.663 0.498 0.658 0.800 0.500 CB 0.958 11 residues pruned to eliminate duplicates Z: 10 7.718 1.713 0.309 0.831 0.889 0.889 CB 0.970 10 residues pruned to eliminate duplicates Z: 8 6.979 1.772 0.287 0.544 0.857 0.571 CB 1.292 8 residues pruned to eliminate duplicates Z: 7 3.883 1.736 0.070 0.572 0.667 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 9 4.682 1.834 0.165 0.344 0.750 0.375 CB 1.224 8 residues pruned to eliminate duplicates Z: 6 5.641 1.786 0.121 0.562 0.800 0.200 CB 1.482 6 residues pruned to eliminate duplicates Z: 9 8.079 1.611 0.592 0.662 0.875 0.625 CB 1.095 9 residues pruned to eliminate duplicates Z: 8 5.516 1.890 -0.037 0.557 0.714 0.429 N 1.517 7 residues pruned to eliminate duplicates Z: 6 6.615 1.889 0.246 0.770 0.800 0.800 N 1.237 6 residues pruned to eliminate duplicates Z: 7 9.730 1.960 0.287 0.758 0.833 0.500 CB 1.503 7 residues pruned to eliminate duplicates Z: 8 6.943 1.927 0.134 0.748 0.857 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 6.573 1.805 0.496 0.469 0.556 0.333 N 1.507 10 residues pruned to eliminate duplicates Z: 7 7.533 1.944 0.243 0.720 1.000 0.333 CB 1.042 7 residues pruned to eliminate duplicates Z: 7 2.363 1.497 -0.010 0.377 0.833 0.167 CB 0.891 Z: 9 9.918 1.580 0.534 0.811 1.000 0.625 CB 1.104 10 residues pruned to eliminate duplicates Z: 8 7.712 1.528 0.692 0.812 1.000 0.571 CB 0.860 8 residues pruned to eliminate duplicates Z: 12 8.592 1.591 0.409 0.711 1.000 0.364 CB 0.954 9 residues pruned to eliminate duplicates Z: 11 11.666 1.563 0.708 0.859 1.000 0.800 CB 1.017 15 residues pruned to eliminate duplicates Z: 9 8.697 1.251 0.813 0.847 1.000 0.625 N 1.006 9 residues pruned to eliminate duplicates Z: 7 2.376 1.621 0.702 0.402 0.667 0.667 CB 0.584 7 residues pruned to eliminate duplicates Z: 8 10.582 1.979 0.614 0.621 0.857 0.714 CB 1.303 5 residues pruned to eliminate duplicates Z: 8 10.029 1.861 0.403 0.863 1.000 0.857 CB 1.065 8 residues pruned to eliminate duplicates Z: 7 3.382 2.021 0.303 0.380 0.500 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 9 6.133 1.913 0.347 0.635 0.750 0.500 CB 0.988 9 residues pruned to eliminate duplicates Z: 10 4.744 1.905 0.241 0.466 0.778 0.667 CB 0.890 10 residues pruned to eliminate duplicates Z: 12 7.675 1.738 0.233 0.646 0.818 0.727 CB 1.152 8 residues pruned to eliminate duplicates Z: 12 12.770 1.875 0.261 0.883 1.000 0.909 CB 1.177 13 residues pruned to eliminate duplicates Z: 10 11.834 2.055 0.057 0.877 1.000 1.000 CB 1.319 10 residues pruned to eliminate duplicates Z: 12 12.919 1.889 0.134 0.887 1.000 0.818 CB 1.311 12 residues pruned to eliminate duplicates Z: 9 4.931 1.698 0.554 0.434 0.750 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 15 3.810 1.501 0.180 0.249 0.714 0.214 N 1.075 14 residues pruned to eliminate duplicates Z: 7 6.657 1.554 0.458 0.822 0.833 0.833 CB 1.089 8 residues pruned to eliminate duplicates Z: 6 5.857 1.574 0.674 0.714 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 9 7.094 1.613 0.273 0.725 0.875 0.375 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 7.945 1.595 0.471 0.795 0.875 0.625 N 1.057 9 residues pruned to eliminate duplicates Z: 6 6.354 1.555 0.435 0.807 0.800 0.600 N 1.218 Z: 8 7.400 1.608 0.755 0.410 0.857 0.571 CB 1.270 11 residues pruned to eliminate duplicates Z: 6 4.483 1.516 0.742 0.302 0.800 0.400 CB 1.183 6 residues pruned to eliminate duplicates Z: 15 11.386 1.964 0.455 0.538 0.929 0.571 CB 1.104 15 residues pruned to eliminate duplicates Z: 19 10.439 1.985 0.237 0.455 0.833 0.556 CB 1.259 18 residues pruned to eliminate duplicates Z: 6 4.865 1.419 0.810 0.394 1.000 0.400 CB 0.948 Z: 6 2.547 1.734 0.139 0.249 1.000 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 19 11.707 1.974 0.343 0.468 1.000 0.611 CB 1.076 24 residues pruned to eliminate duplicates Z: 8 5.657 1.482 0.339 0.552 0.857 0.286 O 1.195 Z: 7 2.167 1.271 0.395 0.431 0.667 0.333 O 0.804 7 residues pruned to eliminate duplicates Z: 6 3.339 1.401 0.450 0.256 0.800 0.400 CA 1.216 6 residues pruned to eliminate duplicates Z: 12 8.930 1.580 0.355 0.566 0.909 0.727 CB 1.297 8 residues pruned to eliminate duplicates Z: 7 8.600 1.604 0.700 0.730 0.833 0.667 O 1.256 7 residues pruned to eliminate duplicates Z: 6 4.759 1.424 1.021 0.583 0.600 0.200 O 1.138 5 residues pruned to eliminate duplicates Z: 8 7.145 1.585 0.671 0.863 0.857 0.714 CB 0.873 15 residues pruned to eliminate duplicates Z: 7 7.984 1.675 0.695 0.845 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 9.229 1.605 0.844 0.826 0.875 0.500 CB 0.950 8 residues pruned to eliminate duplicates Z: 9 8.906 1.603 0.967 0.788 0.875 0.625 CB 0.887 9 residues pruned to eliminate duplicates Z: 8 2.656 1.521 0.746 0.547 0.714 0.714 CB 0.506 8 residues pruned to eliminate duplicates Z: 10 5.657 1.527 0.377 0.617 0.778 0.333 CB 1.033 10 residues pruned to eliminate duplicates Z: 7 4.992 1.556 0.771 0.754 0.833 0.500 CB 0.708 6 residues pruned to eliminate duplicates Z: 6 2.565 1.792 -0.067 0.385 0.800 0.600 O 0.969 6 residues pruned to eliminate duplicates Z: 13 11.595 1.987 0.366 0.573 1.000 0.583 CB 1.149 15 residues pruned to eliminate duplicates Z: 7 5.061 1.709 0.278 0.543 1.000 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 8 5.085 1.665 0.225 0.408 1.000 0.143 CB 1.038 8 residues pruned to eliminate duplicates Z: 14 9.703 1.905 0.212 0.486 1.000 0.308 CB 1.181 14 residues pruned to eliminate duplicates Z: 17 4.935 1.589 0.344 0.217 0.750 0.438 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 2.546 1.203 0.612 0.291 0.800 0.800 CB 0.927 6 residues pruned to eliminate duplicates Z: 12 10.901 1.813 0.497 0.630 0.818 0.545 CB 1.309 17 residues pruned to eliminate duplicates Z: 7 9.045 1.810 0.621 0.539 1.000 0.667 CB 1.212 6 residues pruned to eliminate duplicates Z: 13 13.649 1.664 0.828 0.804 0.917 0.500 CB 1.083 12 residues pruned to eliminate duplicates Z: 7 5.366 1.470 0.476 0.780 0.833 0.333 N 0.947 7 residues pruned to eliminate duplicates Z: 12 10.891 1.761 0.635 0.741 0.818 0.636 CB 1.123 11 residues pruned to eliminate duplicates Z: 10 12.129 1.868 0.739 0.856 0.889 0.778 CB 1.033 10 residues pruned to eliminate duplicates Z: 12 11.773 1.761 0.767 0.743 0.909 0.455 CB 1.009 12 residues pruned to eliminate duplicates Z: 10 12.092 1.734 0.714 0.719 0.889 0.667 N 1.252 10 residues pruned to eliminate duplicates Z: 13 8.764 1.710 0.556 0.655 0.917 0.417 CB 0.898 13 residues pruned to eliminate duplicates Z: 13 10.315 1.696 0.510 0.651 0.917 0.500 CB 1.102 13 residues pruned to eliminate duplicates Z: 9 9.641 1.938 0.551 0.600 0.875 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 17 10.321 1.691 0.471 0.522 0.812 0.438 CB 1.250 17 residues pruned to eliminate duplicates Z: 14 8.468 1.760 0.399 0.558 0.846 0.615 CB 1.065 14 residues pruned to eliminate duplicates Z: 10 3.945 1.830 0.291 0.373 0.444 0.333 N 1.435 10 residues pruned to eliminate duplicates Z: 21 12.990 1.917 0.292 0.622 0.850 0.550 CB 1.230 21 residues pruned to eliminate duplicates Z: 11 8.540 1.884 0.359 0.527 0.700 0.500 CB 1.467 11 residues pruned to eliminate duplicates Z: 17 13.794 1.963 0.277 0.764 0.938 0.562 CB 1.161 17 residues pruned to eliminate duplicates Z: 13 9.644 1.878 0.403 0.611 0.750 0.333 CB 1.268 13 residues pruned to eliminate duplicates Z: 19 12.842 1.965 0.421 0.665 0.889 0.500 CB 1.046 19 residues pruned to eliminate duplicates Z: 13 16.054 1.952 0.518 0.866 1.000 0.667 CB 1.145 13 residues pruned to eliminate duplicates Z: 12 10.325 1.891 0.631 0.648 0.818 0.455 CB 1.075 12 residues pruned to eliminate duplicates Z: 11 9.858 1.982 0.426 0.762 0.900 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 18 13.818 1.964 0.254 0.711 0.941 0.529 CB 1.194 18 residues pruned to eliminate duplicates Z: 23 11.285 1.881 0.331 0.584 0.864 0.545 CB 1.027 21 residues pruned to eliminate duplicates Z: 14 17.384 2.029 0.570 0.847 1.000 0.692 CB 1.123 20 residues pruned to eliminate duplicates Z: 13 17.170 1.978 0.501 0.842 1.000 0.750 CB 1.244 17 residues pruned to eliminate duplicates Z: 16 17.162 1.949 0.427 0.847 1.000 0.933 CB 1.183 14 residues pruned to eliminate duplicates Z: 15 13.715 1.968 0.413 0.761 1.000 0.714 CB 1.046 15 residues pruned to eliminate duplicates Z: 19 12.801 1.923 0.333 0.641 0.944 0.667 CB 1.092 19 residues pruned to eliminate duplicates Z: 20 11.488 1.948 0.250 0.581 0.842 0.526 CB 1.189 20 residues pruned to eliminate duplicates Z: 12 6.734 1.768 0.516 0.377 0.909 0.545 N 0.950 Z: 8 5.657 1.624 0.747 0.342 0.714 0.286 N 1.254 8 residues pruned to eliminate duplicates Z: 9 4.344 1.649 0.524 0.438 0.750 0.625 N 0.869 9 residues pruned to eliminate duplicates Z: 8 3.777 1.802 0.140 0.348 0.714 0.429 N 1.147 8 residues pruned to eliminate duplicates Z: 11 3.967 1.655 0.251 0.391 0.800 0.600 N 0.850 11 residues pruned to eliminate duplicates Z: 7 4.454 1.721 0.317 0.414 0.833 0.667 CB 1.053 7 residues pruned to eliminate duplicates Z: 13 6.704 1.750 0.505 0.412 0.750 0.500 CB 1.074 13 residues pruned to eliminate duplicates Z: 8 4.314 1.522 0.783 0.553 0.714 0.286 CB 0.799 6 residues pruned to eliminate duplicates Z: 7 7.632 1.509 0.873 0.664 1.000 0.500 N 0.947 8 residues pruned to eliminate duplicates Z: 7 5.636 1.503 1.020 0.625 0.667 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 6 4.028 1.745 0.758 0.480 0.600 0.200 N 0.998 6 residues pruned to eliminate duplicates Z: 8 8.161 1.558 0.946 0.622 0.857 0.429 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 5.050 1.560 0.948 0.571 0.800 0.400 CB 0.868 6 residues pruned to eliminate duplicates Z: 10 7.920 1.923 0.343 0.377 0.778 0.333 CB 1.499 18 residues pruned to eliminate duplicates Z: 9 10.370 1.965 0.260 0.421 1.000 0.500 CB 1.609 9 residues pruned to eliminate duplicates Z: 8 6.890 1.981 0.225 0.423 0.857 0.714 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 11.774 1.982 0.334 0.538 1.000 0.714 CA 1.621 8 residues pruned to eliminate duplicates Z: 9 10.410 1.886 0.329 0.520 1.000 0.750 O 1.439 9 residues pruned to eliminate duplicates Z: 12 15.068 1.815 0.570 0.594 1.000 0.818 CA 1.458 12 residues pruned to eliminate duplicates Z: 13 14.088 1.841 0.560 0.529 0.917 0.667 CB 1.502 13 residues pruned to eliminate duplicates Z: 11 13.162 1.762 0.553 0.562 1.000 0.800 CB 1.433 11 residues pruned to eliminate duplicates Z: 10 5.732 1.945 0.165 0.366 0.667 0.556 CB 1.461 7 residues pruned to eliminate duplicates Z: 11 6.581 1.583 0.407 0.333 0.900 0.300 N 1.246 10 residues pruned to eliminate duplicates Z: 7 5.367 1.794 0.597 0.211 0.833 0.167 O 1.290 7 residues pruned to eliminate duplicates Z: 13 8.543 1.797 0.464 0.356 0.750 0.500 N 1.459 13 residues pruned to eliminate duplicates Z: 7 4.493 1.627 0.164 0.447 0.833 0.833 O 1.228 Z: 9 4.880 1.519 0.697 0.410 0.750 0.375 N 0.980 2 residues pruned to eliminate duplicates Z: 6 9.700 1.829 0.787 0.724 0.800 0.600 CB 1.356 6 residues pruned to eliminate duplicates Z: 10 6.125 1.851 0.139 0.306 0.889 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 11 4.284 1.791 0.137 0.520 0.900 0.600 CB 0.725 12 residues pruned to eliminate duplicates Z: 10 12.977 1.664 0.727 0.847 1.000 0.667 CB 1.118 13 residues pruned to eliminate duplicates Z: 8 9.124 1.852 0.832 0.776 0.857 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 14 5.676 1.840 0.182 0.438 0.769 0.462 CB 1.003 27 residues pruned to eliminate duplicates Z: 7 7.133 1.735 0.882 0.640 0.833 0.167 CB 0.939 7 residues pruned to eliminate duplicates Z: 14 5.726 1.619 0.301 0.489 0.769 0.154 CB 0.991 14 residues pruned to eliminate duplicates Z: 10 6.405 1.571 0.799 0.649 0.889 0.333 CB 0.740 10 residues pruned to eliminate duplicates Z: 12 8.509 1.722 0.640 0.507 0.818 0.091 CB 1.102 19 residues pruned to eliminate duplicates Z: 10 7.199 1.536 0.855 0.616 1.000 0.778 CB 0.754 10 residues pruned to eliminate duplicates Z: 9 5.866 1.534 0.531 0.389 0.875 0.375 N 1.135 9 residues pruned to eliminate duplicates Z: 12 2.420 1.664 0.310 0.434 0.636 0.364 CB 0.563 12 residues pruned to eliminate duplicates 7 0.864 1.671 0.787 0.270 0.333 0.333 CB 0.460 ? Z: 6 9.297 1.784 0.907 0.731 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 18 5.879 1.764 0.341 0.371 0.765 0.353 CB 0.905 21 residues pruned to eliminate duplicates Z: 8 3.012 1.479 0.486 0.711 1.000 0.571 CB 0.427 8 residues pruned to eliminate duplicates Z: 8 5.791 1.876 0.438 0.519 0.857 0.429 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 7.326 1.612 0.491 0.777 1.000 0.600 CB 1.068 7 residues pruned to eliminate duplicates Z: 10 6.031 1.674 0.411 0.585 0.889 0.333 CB 0.882 10 residues pruned to eliminate duplicates Z: 8 3.869 1.914 0.092 0.370 0.714 0.429 CB 1.125 8 residues pruned to eliminate duplicates Z: 10 6.755 1.912 0.211 0.270 0.889 0.444 O 1.420 10 residues pruned to eliminate duplicates Z: 10 3.934 1.842 0.294 0.136 0.667 0.222 O 1.297 10 residues pruned to eliminate duplicates Z: 14 4.250 1.879 -0.006 0.185 0.615 0.462 CB 1.498 20 residues pruned to eliminate duplicates Z: 13 7.257 1.878 0.186 0.266 0.833 0.333 O 1.473 13 residues pruned to eliminate duplicates Z: 10 3.345 1.648 0.089 0.210 0.667 0.333 O 1.313 10 residues pruned to eliminate duplicates Z: 6 2.450 1.591 0.580 0.100 0.600 0.200 N 1.211 313 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 7 D: 6 E: 8 F: 6 G: 10 H: 9 I: 7 J: 7 K: 10 L: 12 M: 12 N: 11 O: 21 P: 12 Q: 10 R: 23 S: 13 T: 14 U: 16 V: 9 W: 8 X: 22 Y: 20 Z: 19 CC for partial structure against native data = 15.01 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.483, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.757 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3100 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 685 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.492 1.831 0.495 0.451 0.923 0.538 CB 1.557 B: 6 2.466 1.870 0.503 0.285 0.400 0.400 CB 1.250 C: 13 6.856 1.905 0.213 0.349 0.917 0.417 CB 1.101 D: 8 6.489 1.825 0.240 0.634 1.000 0.857 CB 0.955 E: 6 3.389 1.589 -0.096 0.663 0.800 0.400 CB 1.135 F: 6 2.261 1.596 0.656 0.402 0.800 0.400 CB 0.531 G: 16 14.512 1.857 0.418 0.906 0.933 0.800 CB 1.085 H: 7 5.724 1.904 0.243 0.544 0.833 0.500 CB 1.135 I: 11 8.357 1.641 0.474 0.870 0.900 0.900 CB 0.886 J: 7 7.408 1.770 0.402 0.794 1.000 0.667 CB 0.942 K: 9 5.560 1.910 0.278 0.441 0.750 0.500 N 1.141 L: 6 3.200 1.603 0.279 0.515 0.800 0.600 CB 0.860 M: 6 2.024 1.652 -0.136 0.295 1.000 0.400 CB 0.797 N: 6 8.872 2.065 0.316 0.618 1.000 0.200 CB 1.306 7 residues pruned to eliminate duplicates O: 11 6.718 1.966 -0.256 0.722 0.900 0.700 CB 1.321 P: 6 2.650 1.483 0.521 0.299 0.600 0.400 O 1.096 Q: 9 3.135 1.711 -0.117 0.314 0.875 0.250 CB 1.029 8 residues pruned to eliminate duplicates R: 6 7.314 1.853 0.493 0.705 1.000 0.800 CB 0.982 S: 10 9.913 1.826 0.307 0.837 1.000 0.889 CB 1.036 T: 6 3.372 1.640 -0.132 0.638 1.000 0.600 CB 0.930 U: 8 2.899 1.775 -0.265 0.651 1.000 0.714 CB 0.729 V: 7 8.939 1.586 0.693 0.897 1.000 1.000 CB 0.973 W: 6 2.718 1.311 0.795 0.430 0.600 0.400 CB 0.926 X: 20 11.337 1.785 0.364 0.761 0.947 0.684 CB 0.894 Y: 13 7.917 1.739 0.407 0.414 0.917 0.417 CB 1.115 8 residues pruned to eliminate duplicates Z: 7 7.686 1.743 0.816 0.863 1.000 0.667 CB 0.727 Z: 6 3.564 1.555 0.636 0.299 0.600 0.600 O 1.306 Z: 8 3.406 1.486 0.442 0.299 0.714 0.571 CB 1.053 Z: 11 8.220 1.610 0.554 0.833 1.000 0.900 CB 0.780 11 residues pruned to eliminate duplicates Z: 10 6.984 1.900 -0.044 0.633 0.778 0.556 CB 1.455 10 residues pruned to eliminate duplicates Z: 7 4.442 1.531 -0.010 0.830 0.833 0.833 CB 1.080 7 residues pruned to eliminate duplicates Z: 7 6.619 1.740 0.163 0.731 0.833 0.500 CB 1.302 Z: 14 8.673 1.862 0.238 0.722 0.923 0.615 CB 0.925 14 residues pruned to eliminate duplicates Z: 9 9.751 1.864 0.388 0.633 1.000 0.750 CB 1.176 8 residues pruned to eliminate duplicates 7 1.986 1.571 0.158 0.231 0.667 0.333 CB 0.915 ? Z: 6 8.880 1.975 0.542 0.732 0.800 0.600 CB 1.323 Z: 11 14.812 1.940 0.519 0.614 1.000 0.700 CB 1.427 11 residues pruned to eliminate duplicates Z: 8 5.215 1.794 0.128 0.395 0.857 0.571 CB 1.269 Z: 6 8.197 1.756 0.169 0.782 1.000 0.800 CB 1.393 6 residues pruned to eliminate duplicates Z: 11 8.630 1.601 0.393 0.877 1.000 0.700 CB 0.889 11 residues pruned to eliminate duplicates Z: 6 7.095 1.976 0.554 0.653 0.800 0.400 CB 1.120 Z: 6 2.624 1.244 0.549 0.519 0.800 0.400 N 0.747 Z: 9 10.142 1.927 0.412 0.567 0.875 0.375 CB 1.412 9 residues pruned to eliminate duplicates Z: 13 6.993 1.908 0.027 0.406 0.917 0.417 CB 1.240 4 residues pruned to eliminate duplicates Z: 6 4.784 1.388 0.753 0.758 0.800 0.800 CA 0.874 Z: 8 5.093 1.730 0.125 0.469 0.714 0.571 CB 1.429 Z: 9 5.058 1.772 0.559 0.791 0.625 0.625 CB 0.803 9 residues pruned to eliminate duplicates 6 1.714 1.269 0.419 0.476 0.600 0.400 CB 0.727 ? Z: 9 7.724 1.791 0.386 0.488 0.875 0.375 CB 1.273 Z: 15 4.461 1.534 0.414 0.330 0.643 0.500 CB 1.029 8 residues pruned to eliminate duplicates Z: 8 4.613 1.837 0.158 0.531 0.714 0.429 CB 1.113 7 residues pruned to eliminate duplicates Z: 12 8.661 1.711 0.390 0.513 0.909 0.545 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 2.871 1.580 0.440 0.458 0.600 0.400 N 0.981 Z: 12 7.424 1.884 0.312 0.463 0.909 0.545 CB 1.034 Z: 9 5.103 1.900 -0.227 0.811 1.000 0.625 CB 0.937 9 residues pruned to eliminate duplicates Z: 12 5.394 1.580 0.725 0.532 0.909 0.727 CB 0.636 Z: 14 10.279 1.772 0.458 0.483 0.769 0.692 CB 1.460 14 residues pruned to eliminate duplicates Z: 8 5.177 1.893 0.383 0.697 0.857 0.571 CB 0.728 Z: 12 10.297 1.819 0.430 0.808 0.909 0.818 CB 1.003 Z: 8 2.741 1.783 -0.038 0.820 0.857 0.857 CB 0.534 8 residues pruned to eliminate duplicates Z: 8 9.628 1.914 0.514 0.414 0.857 0.571 CB 1.603 Z: 6 3.572 1.415 0.329 0.666 0.800 0.600 N 0.910 Z: 7 4.078 1.787 0.035 0.415 1.000 0.500 CB 0.985 Z: 6 5.555 1.448 0.263 0.706 1.000 1.000 CB 1.126 Z: 17 12.782 1.818 0.294 0.798 0.875 0.625 CB 1.196 17 residues pruned to eliminate duplicates Z: 7 7.889 1.866 0.245 0.720 0.833 0.667 N 1.363 Z: 11 10.207 1.540 0.672 0.908 1.000 0.700 CB 0.890 12 residues pruned to eliminate duplicates 7 1.851 1.604 0.419 0.519 0.500 0.500 CB 0.651 ? Z: 6 7.018 1.441 0.789 0.728 1.000 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 8 8.255 1.609 0.703 0.378 1.000 0.714 N 1.297 Z: 8 2.933 1.533 0.158 0.324 0.714 0.714 CB 1.060 Z: 11 7.052 1.528 0.599 0.519 0.900 0.500 N 0.995 Z: 7 3.593 1.435 0.276 0.366 0.833 0.333 CB 1.111 Z: 10 3.489 1.594 0.150 0.313 0.778 0.333 CB 1.003 Z: 9 10.035 1.794 0.434 0.830 0.875 0.875 CB 1.186 9 residues pruned to eliminate duplicates Z: 10 2.286 1.513 0.423 0.122 0.667 0.444 CB 0.854 Z: 6 4.166 1.618 0.656 0.475 0.800 0.600 CB 0.891 Z: 9 6.541 1.730 0.322 0.557 0.875 0.500 CB 1.093 Z: 7 2.795 1.612 0.243 0.249 0.667 0.500 O 1.140 Z: 7 3.165 1.643 0.036 0.563 0.667 0.500 O 1.071 6 1.954 1.567 1.044 0.288 0.600 0.600 CB 0.577 ? Z: 9 3.743 1.488 1.038 0.243 0.500 0.250 N 1.175 Z: 7 5.310 1.079 1.332 0.694 0.833 0.667 C 0.866 Z: 6 4.749 1.457 0.907 0.594 0.800 0.600 N 0.873 Z: 6 2.563 1.456 0.142 0.707 0.800 0.800 CB 0.714 Z: 6 5.885 2.138 0.138 0.779 0.800 0.800 CB 1.057 6 residues pruned to eliminate duplicates Z: 10 7.392 1.629 0.877 0.621 0.889 0.667 CB 0.808 9 residues pruned to eliminate duplicates Z: 12 8.046 1.981 0.227 0.590 0.909 0.727 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 4.258 1.594 0.504 0.431 0.750 0.250 CB 0.899 Z: 12 14.201 1.922 0.444 0.558 0.909 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 7 4.573 1.669 0.227 0.719 0.833 0.833 CB 0.897 Z: 14 15.510 1.954 0.429 0.830 1.000 0.769 CB 1.158 16 residues pruned to eliminate duplicates Z: 9 3.858 1.711 0.117 0.414 0.625 0.375 CB 1.249 Z: 6 4.992 1.411 0.492 0.622 1.000 0.600 N 0.945 Z: 7 5.537 2.017 -0.004 0.713 0.833 0.833 CB 1.113 7 residues pruned to eliminate duplicates Z: 7 11.156 1.886 0.582 0.870 1.000 1.000 CB 1.115 Z: 13 9.595 1.784 0.535 0.570 0.750 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 7 5.437 1.418 0.432 0.729 1.000 0.833 O 0.889 Z: 6 2.714 1.404 0.158 0.758 0.800 0.800 CB 0.742 Z: 6 2.998 1.498 -0.097 0.450 1.000 0.400 N 1.044 Z: 12 8.275 1.926 0.126 0.752 1.000 0.818 CB 0.919 11 residues pruned to eliminate duplicates Z: 6 5.856 1.400 0.367 0.787 1.000 0.800 N 1.063 Z: 15 11.602 1.910 0.431 0.769 0.857 0.643 CB 1.043 15 residues pruned to eliminate duplicates Z: 8 4.746 1.495 0.220 0.663 0.857 0.714 O 0.986 Z: 6 2.283 1.182 0.693 0.299 1.000 0.800 N 0.639 Z: 10 3.668 1.622 0.386 0.420 0.667 0.556 CB 0.887 Z: 19 13.942 1.775 0.485 0.869 0.944 0.833 CB 0.964 20 residues pruned to eliminate duplicates 6 1.711 1.130 0.696 0.760 1.000 0.600 CB 0.317 ? Z: 7 4.837 1.277 1.038 0.379 0.833 0.667 CB 1.036 8 1.856 1.649 0.319 0.258 0.571 0.286 N 0.744 ? Z: 6 2.830 1.506 0.772 0.279 0.800 0.400 CB 0.761 7 1.977 1.506 0.458 0.261 0.500 0.500 N 0.967 ? Z: 7 3.488 1.598 0.190 0.246 0.833 0.500 CB 1.204 Z: 9 6.852 1.614 0.501 0.708 0.875 0.875 CB 0.947 9 residues pruned to eliminate duplicates Z: 16 4.009 1.650 0.002 0.252 0.733 0.333 CB 1.136 Z: 16 5.234 1.766 0.374 0.172 0.667 0.333 N 1.245 4 residues pruned to eliminate duplicates Z: 9 6.370 1.577 0.450 0.546 1.000 0.375 CB 0.942 Z: 6 4.699 1.444 0.431 0.450 1.000 0.800 CB 1.071 Z: 7 3.861 1.834 -0.131 0.588 1.000 0.667 CB 0.909 7 residues pruned to eliminate duplicates Z: 6 4.705 1.576 0.358 0.352 1.000 0.400 O 1.154 Z: 7 3.859 1.427 0.586 0.472 0.667 0.333 N 1.075 Z: 7 3.473 1.609 0.100 0.553 0.667 0.667 CB 1.141 Z: 9 4.851 1.783 0.159 0.577 0.625 0.250 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 5.638 1.651 0.435 0.720 0.800 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 20 5.507 1.607 0.390 0.214 0.789 0.368 CB 1.003 15 residues pruned to eliminate duplicates Z: 10 9.582 1.703 0.660 0.807 1.000 0.556 CB 0.864 Z: 8 3.838 1.483 0.109 0.287 1.000 0.714 N 1.120 Z: 8 6.085 1.535 0.524 0.639 0.857 0.571 CB 1.007 7 residues pruned to eliminate duplicates Z: 12 4.877 1.591 0.433 0.185 0.727 0.364 N 1.296 Z: 6 3.584 1.306 0.718 0.513 0.800 0.800 N 0.881 Z: 6 2.623 1.366 0.192 0.327 1.000 0.600 CB 0.871 Z: 8 4.648 1.549 0.203 0.268 1.000 0.429 O 1.227 Z: 7 2.401 1.704 -0.090 0.345 1.000 0.500 CB 0.748 Z: 12 10.404 1.647 0.762 0.778 0.909 0.727 CB 0.930 10 residues pruned to eliminate duplicates Z: 7 2.033 1.294 0.604 0.390 0.667 0.500 N 0.674 Z: 12 3.191 1.551 0.147 0.192 0.727 0.455 N 1.075 Z: 6 3.466 1.565 0.397 0.353 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 10 2.016 1.375 0.062 0.203 0.778 0.444 CB 0.841 Z: 15 7.826 1.686 0.423 0.491 0.857 0.500 CB 1.026 15 residues pruned to eliminate duplicates Z: 6 3.221 1.151 0.567 0.502 1.000 0.400 O 0.797 Z: 6 3.550 1.759 0.481 0.467 0.800 0.400 CB 0.788 6 residues pruned to eliminate duplicates Z: 8 4.509 1.584 0.130 0.469 0.857 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 6 3.381 1.264 0.156 0.445 1.000 0.600 O 1.094 Z: 13 2.597 1.515 0.215 0.124 0.667 0.250 N 0.979 Z: 7 2.836 1.532 -0.032 0.373 0.833 0.500 CB 1.073 Z: 13 10.715 1.524 0.440 0.724 1.000 0.583 CB 1.152 14 residues pruned to eliminate duplicates Z: 8 6.718 1.778 0.346 0.520 0.714 0.571 O 1.456 8 residues pruned to eliminate duplicates Z: 14 5.510 1.624 0.083 0.439 0.769 0.538 CB 1.204 12 residues pruned to eliminate duplicates 6 1.435 1.130 0.163 0.492 0.600 0.600 CB 0.820 ? Z: 8 4.271 1.575 0.428 0.396 0.857 0.286 N 0.934 7 residues pruned to eliminate duplicates Z: 10 3.718 1.310 0.247 0.416 0.778 0.333 CB 1.065 Z: 9 8.850 2.125 0.308 0.578 0.750 0.625 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 3.944 1.500 0.352 0.324 0.857 0.571 CB 1.041 14 residues pruned to eliminate duplicates Z: 6 2.955 1.315 0.477 0.341 0.800 0.400 O 1.011 Using tripeptides from previous cycle as seeds Z: 12 14.186 1.821 0.513 0.515 1.000 0.455 CB 1.530 12 residues pruned to eliminate duplicates Z: 14 16.687 1.877 0.540 0.584 1.000 0.692 CB 1.477 14 residues pruned to eliminate duplicates Z: 6 7.185 1.750 0.479 0.619 0.800 0.800 N 1.387 6 residues pruned to eliminate duplicates Z: 14 16.394 1.908 0.558 0.546 1.000 0.692 CB 1.463 14 residues pruned to eliminate duplicates Z: 6 8.186 1.553 1.004 0.652 0.800 0.800 O 1.276 6 residues pruned to eliminate duplicates Z: 11 17.670 1.956 0.572 0.635 1.000 0.900 CB 1.601 11 residues pruned to eliminate duplicates 7 1.873 1.345 0.643 0.215 0.500 0.167 CB 0.968 ? Z: 6 8.564 1.758 0.638 0.685 0.800 0.400 CB 1.403 7 residues pruned to eliminate duplicates Z: 7 12.609 1.917 0.684 0.638 1.000 0.500 CB 1.402 6 residues pruned to eliminate duplicates Z: 7 8.581 1.641 0.675 0.807 1.000 0.500 CB 0.975 6 residues pruned to eliminate duplicates Z: 7 7.861 1.549 0.852 0.837 1.000 0.833 N 0.837 7 residues pruned to eliminate duplicates Z: 9 9.468 1.543 0.570 0.678 1.000 0.625 CB 1.173 7 residues pruned to eliminate duplicates Z: 7 9.219 1.691 0.357 0.865 1.000 0.833 N 1.202 7 residues pruned to eliminate duplicates Z: 6 2.788 1.271 0.736 0.472 0.800 0.600 CB 0.726 6 residues pruned to eliminate duplicates Z: 11 4.497 1.709 0.167 0.395 0.900 0.700 CB 0.885 Z: 6 4.985 1.973 0.218 0.613 0.800 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 4.049 1.957 0.214 0.530 0.667 0.500 CB 1.014 7 residues pruned to eliminate duplicates Z: 6 4.218 1.870 0.356 0.451 0.800 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 8 7.305 1.862 0.259 0.566 0.857 0.571 N 1.289 7 residues pruned to eliminate duplicates Z: 6 7.025 1.452 0.731 0.602 1.000 0.400 CA 1.135 Z: 6 4.844 1.474 0.391 0.739 0.800 0.800 N 1.066 6 residues pruned to eliminate duplicates 6 1.465 1.320 0.396 0.206 0.800 0.600 CB 0.630 ? Z: 10 3.407 1.546 0.173 0.184 0.889 0.333 CB 1.030 Z: 6 6.008 1.544 0.486 0.441 1.000 0.400 O 1.244 5 residues pruned to eliminate duplicates Z: 6 5.086 1.546 0.480 0.631 1.000 0.200 O 0.879 7 residues pruned to eliminate duplicates Z: 7 11.415 1.726 0.404 0.818 1.000 0.667 O 1.458 6 residues pruned to eliminate duplicates Z: 7 10.939 1.733 0.468 0.832 1.000 1.000 O 1.318 7 residues pruned to eliminate duplicates Z: 7 8.929 1.660 0.487 0.635 1.000 0.833 N 1.301 7 residues pruned to eliminate duplicates Z: 7 9.920 1.621 0.708 0.667 1.000 0.667 N 1.253 7 residues pruned to eliminate duplicates Z: 8 9.273 1.660 0.628 0.651 0.857 0.571 N 1.315 8 residues pruned to eliminate duplicates Z: 6 3.385 1.596 0.079 0.447 0.800 0.400 CB 1.160 Z: 7 9.547 1.778 0.284 0.809 1.000 0.833 O 1.304 7 residues pruned to eliminate duplicates Z: 7 6.478 1.728 0.092 0.671 1.000 0.333 O 1.196 7 residues pruned to eliminate duplicates Z: 7 6.081 1.632 0.425 0.501 0.833 0.500 N 1.280 7 residues pruned to eliminate duplicates Z: 6 5.018 1.761 0.511 0.297 0.800 0.800 N 1.324 6 residues pruned to eliminate duplicates Z: 7 7.751 1.605 0.701 0.568 1.000 0.500 CB 1.085 5 residues pruned to eliminate duplicates Z: 8 2.572 1.301 0.832 0.329 0.714 0.286 CB 0.689 6 residues pruned to eliminate duplicates Z: 8 8.009 1.613 0.751 0.768 0.857 0.429 CB 0.986 8 residues pruned to eliminate duplicates Z: 11 5.858 1.590 0.485 0.498 0.800 0.200 CB 0.983 Z: 11 5.788 1.540 0.485 0.724 0.900 0.400 CB 0.727 16 residues pruned to eliminate duplicates Z: 11 8.849 1.666 0.400 0.775 0.900 0.800 CB 1.046 12 residues pruned to eliminate duplicates Z: 10 10.611 1.702 0.601 0.767 0.889 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 9 7.210 1.527 0.550 0.701 0.875 0.500 CB 1.025 8 residues pruned to eliminate duplicates Z: 8 4.562 1.668 0.044 0.599 0.857 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 11 7.501 1.655 0.499 0.735 0.900 0.600 CB 0.861 11 residues pruned to eliminate duplicates Z: 10 5.662 1.781 0.402 0.388 0.778 0.444 CB 1.095 10 residues pruned to eliminate duplicates Z: 9 3.415 1.676 0.337 0.502 0.625 0.625 CB 0.861 6 residues pruned to eliminate duplicates Z: 6 6.414 1.682 0.607 0.693 0.800 0.600 CB 1.112 6 residues pruned to eliminate duplicates Z: 9 6.936 1.827 0.587 0.430 0.625 0.375 CB 1.456 9 residues pruned to eliminate duplicates Z: 8 3.011 1.886 0.129 0.481 0.714 0.429 CB 0.763 8 residues pruned to eliminate duplicates Z: 8 10.151 1.924 0.294 0.844 1.000 0.857 CB 1.146 7 residues pruned to eliminate duplicates Z: 10 7.774 1.843 0.125 0.841 1.000 0.889 CB 0.932 13 residues pruned to eliminate duplicates Z: 7 11.184 1.814 0.545 0.802 1.000 0.833 CB 1.252 6 residues pruned to eliminate duplicates Z: 10 12.211 1.856 0.375 0.883 1.000 1.000 CB 1.153 10 residues pruned to eliminate duplicates Z: 9 3.382 1.812 0.480 0.246 0.875 0.250 CB 0.683 8 residues pruned to eliminate duplicates Z: 7 3.366 1.393 0.060 0.677 1.000 0.667 N 0.790 Z: 10 7.057 1.393 0.257 0.873 1.000 0.667 CB 0.979 6 residues pruned to eliminate duplicates Z: 9 5.666 1.487 0.339 0.797 0.875 0.625 CB 0.886 11 residues pruned to eliminate duplicates Z: 7 6.074 1.472 0.594 0.771 0.833 0.667 N 0.998 6 residues pruned to eliminate duplicates Z: 7 4.381 1.370 0.728 0.841 1.000 0.500 N 0.563 7 residues pruned to eliminate duplicates Z: 8 4.942 1.442 0.628 0.779 0.857 0.571 N 0.726 8 residues pruned to eliminate duplicates Z: 20 10.166 1.879 0.107 0.519 0.895 0.632 CB 1.230 13 residues pruned to eliminate duplicates Z: 6 5.283 1.529 0.015 0.853 1.000 0.800 CB 1.125 Z: 6 4.654 1.829 0.825 0.408 0.600 0.600 CB 1.145 Z: 6 3.237 1.595 0.257 0.248 1.000 0.400 CB 0.965 6 residues pruned to eliminate duplicates Z: 19 10.332 1.916 0.354 0.477 0.889 0.611 CB 1.081 17 residues pruned to eliminate duplicates Z: 6 4.741 1.345 0.730 0.420 1.000 0.800 N 0.991 Z: 8 7.028 1.652 0.598 0.467 0.857 0.429 CB 1.215 7 residues pruned to eliminate duplicates Z: 7 7.352 1.486 0.733 0.744 0.833 0.833 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 5.971 1.476 0.633 0.500 0.875 0.250 CB 1.001 10 residues pruned to eliminate duplicates Z: 8 5.583 1.282 0.967 0.803 0.857 0.571 CB 0.749 8 residues pruned to eliminate duplicates Z: 8 4.601 1.337 0.758 0.632 0.857 0.571 CB 0.763 12 residues pruned to eliminate duplicates Z: 11 10.322 1.474 0.916 0.860 0.900 0.600 CB 0.944 Z: 9 11.435 1.617 1.191 0.800 0.875 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 9 9.917 1.634 1.007 0.802 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 6 3.011 1.472 0.593 0.625 0.800 0.600 N 0.638 6 residues pruned to eliminate duplicates Z: 11 7.971 1.555 0.520 0.720 1.000 0.500 CB 0.873 11 residues pruned to eliminate duplicates Z: 9 10.285 1.819 0.531 0.691 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 10.490 2.078 0.518 0.794 1.000 0.800 CB 1.149 6 residues pruned to eliminate duplicates Z: 10 7.654 1.901 0.412 0.642 0.778 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 13 10.695 1.945 0.390 0.497 0.917 0.500 CB 1.250 17 residues pruned to eliminate duplicates Z: 7 4.128 1.620 0.232 0.551 1.000 0.333 CB 0.803 7 residues pruned to eliminate duplicates Z: 6 5.014 1.460 0.589 0.534 1.000 0.200 CB 0.935 Z: 13 12.003 1.707 0.845 0.840 0.833 0.583 CB 0.986 12 residues pruned to eliminate duplicates Z: 13 13.290 1.680 0.785 0.842 1.000 0.667 CB 0.954 13 residues pruned to eliminate duplicates Z: 12 12.419 1.644 0.632 0.813 1.000 0.455 CB 1.062 12 residues pruned to eliminate duplicates Z: 11 11.621 1.706 0.818 0.857 0.900 0.700 CB 0.970 11 residues pruned to eliminate duplicates Z: 10 12.548 1.659 0.937 0.851 1.000 0.778 CB 0.964 10 residues pruned to eliminate duplicates Z: 10 6.522 1.653 0.470 0.408 0.889 0.222 CB 1.109 10 residues pruned to eliminate duplicates Z: 10 7.592 1.644 0.651 0.523 1.000 0.444 CB 0.911 10 residues pruned to eliminate duplicates Z: 9 7.039 1.711 0.528 0.605 0.875 0.375 CB 0.985 10 residues pruned to eliminate duplicates Z: 12 10.338 1.553 0.792 0.723 0.909 0.636 CB 1.008 12 residues pruned to eliminate duplicates Z: 10 7.157 1.696 0.549 0.583 0.778 0.556 CB 1.079 9 residues pruned to eliminate duplicates Z: 10 10.990 1.742 0.818 0.764 0.889 0.778 CB 1.029 10 residues pruned to eliminate duplicates Z: 10 6.532 1.651 0.597 0.530 0.778 0.333 CB 1.031 10 residues pruned to eliminate duplicates Z: 13 11.407 2.000 0.475 0.555 0.750 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 14 11.711 1.977 0.387 0.548 0.769 0.692 CB 1.469 14 residues pruned to eliminate duplicates Z: 15 11.041 1.975 0.179 0.607 0.929 0.429 CB 1.232 15 residues pruned to eliminate duplicates Z: 15 9.976 1.859 0.313 0.511 0.786 0.643 CB 1.376 13 residues pruned to eliminate duplicates Z: 8 11.788 2.115 0.252 0.893 1.000 0.857 CB 1.208 8 residues pruned to eliminate duplicates Z: 12 8.473 1.929 0.417 0.544 0.818 0.727 CB 1.093 12 residues pruned to eliminate duplicates Z: 17 13.671 1.932 0.336 0.811 0.812 0.688 CB 1.243 19 residues pruned to eliminate duplicates Z: 16 12.048 1.927 0.197 0.763 1.000 0.800 CB 1.068 16 residues pruned to eliminate duplicates Z: 16 16.601 1.954 0.381 0.822 0.933 0.800 CB 1.287 16 residues pruned to eliminate duplicates Z: 23 12.575 1.792 0.350 0.591 0.818 0.500 CB 1.242 18 residues pruned to eliminate duplicates Z: 8 7.464 1.717 0.462 0.696 0.857 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 19 13.190 1.907 0.338 0.691 0.944 0.667 CB 1.083 19 residues pruned to eliminate duplicates Z: 19 14.375 1.932 0.405 0.728 0.889 0.611 CB 1.144 19 residues pruned to eliminate duplicates Z: 8 9.036 1.705 0.612 0.752 1.000 0.714 CB 0.992 8 residues pruned to eliminate duplicates Z: 25 11.492 1.812 0.440 0.579 0.792 0.583 CB 1.052 28 residues pruned to eliminate duplicates Z: 9 4.601 1.631 0.539 0.408 0.625 0.375 CB 1.142 9 residues pruned to eliminate duplicates Z: 10 7.929 1.776 0.534 0.378 0.889 0.556 N 1.244 10 residues pruned to eliminate duplicates Z: 7 2.285 1.548 0.131 0.278 0.833 0.500 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 4.547 1.705 0.498 0.492 0.800 0.600 N 1.004 Z: 6 5.680 1.629 0.882 0.627 0.800 0.200 CB 0.919 6 residues pruned to eliminate duplicates Z: 6 2.682 1.692 0.914 0.471 0.400 0.200 N 0.954 Z: 6 5.543 1.680 0.865 0.530 0.800 0.400 N 0.960 Z: 9 5.820 1.874 0.196 0.654 0.875 0.500 CB 0.909 Z: 9 5.868 1.859 0.624 0.738 0.750 0.500 CB 0.741 9 residues pruned to eliminate duplicates Z: 9 6.210 1.842 0.198 0.629 0.750 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 9 8.442 1.865 0.403 0.814 0.875 0.625 CB 0.993 9 residues pruned to eliminate duplicates Z: 14 5.645 1.872 0.237 0.351 0.769 0.308 CB 1.033 14 residues pruned to eliminate duplicates Z: 15 7.040 1.857 0.429 0.402 0.857 0.571 CB 0.918 16 residues pruned to eliminate duplicates Z: 8 5.853 1.782 0.774 0.841 1.000 0.429 CB 0.522 8 residues pruned to eliminate duplicates Z: 11 9.198 1.918 0.662 0.714 1.000 0.700 CB 0.752 11 residues pruned to eliminate duplicates Z: 11 5.274 1.588 0.950 0.477 0.700 0.100 CB 0.787 11 residues pruned to eliminate duplicates Z: 19 7.966 1.737 0.570 0.578 0.833 0.278 CB 0.766 19 residues pruned to eliminate duplicates Z: 13 11.298 1.902 1.078 0.738 0.917 0.250 CB 0.727 13 residues pruned to eliminate duplicates Z: 13 12.885 1.807 0.834 0.721 0.833 0.333 CB 1.103 28 residues pruned to eliminate duplicates Z: 17 12.186 1.875 0.811 0.826 0.812 0.375 CB 0.833 17 residues pruned to eliminate duplicates Z: 7 5.187 1.774 0.327 0.606 0.667 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 10 7.644 1.765 0.522 0.579 0.889 0.222 CB 0.989 10 residues pruned to eliminate duplicates Z: 7 7.962 1.805 0.746 0.708 0.833 0.833 CB 1.024 7 residues pruned to eliminate duplicates Z: 7 5.937 1.661 0.560 0.670 1.000 0.667 CB 0.800 7 residues pruned to eliminate duplicates Z: 9 12.306 1.712 0.905 0.720 0.875 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 7 5.933 1.586 0.662 0.555 0.833 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 8 6.275 2.005 0.100 0.588 0.857 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 6.721 1.822 0.471 0.719 0.889 0.556 CB 0.771 10 residues pruned to eliminate duplicates Z: 19 8.277 1.707 0.518 0.187 0.889 0.444 CB 1.233 12 residues pruned to eliminate duplicates Z: 8 7.269 1.899 0.479 0.503 1.000 0.286 CB 0.975 9 residues pruned to eliminate duplicates Z: 9 7.175 1.889 0.349 0.573 0.875 0.500 CB 1.060 9 residues pruned to eliminate duplicates Z: 17 8.034 1.882 0.274 0.321 0.750 0.375 CB 1.360 17 residues pruned to eliminate duplicates Z: 16 10.605 1.913 0.252 0.453 0.867 0.533 CB 1.385 15 residues pruned to eliminate duplicates Z: 8 4.227 1.622 0.302 0.266 1.000 0.429 O 0.988 14 residues pruned to eliminate duplicates Z: 6 4.026 1.740 -0.004 0.388 1.000 0.800 O 1.171 6 residues pruned to eliminate duplicates Z: 7 7.854 2.084 0.388 0.495 0.833 0.667 N 1.338 10 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 7 D: 6 E: 8 F: 12 G: 10 H: 14 I: 7 J: 9 K: 8 L: 10 M: 8 N: 6 O: 11 P: 12 Q: 11 R: 22 S: 11 T: 13 U: 13 V: 27 W: 6 X: 22 Y: 19 Z: 8 CC for partial structure against native data = 14.13 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.480, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.588, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3070 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 672 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.869 2.124 0.356 0.449 0.875 0.750 CB 1.607 B: 15 9.533 1.913 0.281 0.403 0.857 0.429 CB 1.342 C: 6 9.344 1.994 0.334 0.746 1.000 0.800 CB 1.261 D: 7 9.985 1.668 0.391 0.789 1.000 0.667 CB 1.364 E: 7 6.398 1.756 0.321 0.407 1.000 0.333 O 1.241 F: 10 11.448 1.871 0.326 0.583 1.000 0.556 CB 1.420 G: 6 8.072 1.955 0.454 0.891 1.000 1.000 CB 0.913 H: 8 9.327 1.896 0.455 0.672 1.000 0.714 CB 1.090 8 residues pruned to eliminate duplicates I: 11 3.833 1.790 0.069 0.365 0.700 0.500 CB 1.047 J: 6 2.760 1.634 0.517 0.274 0.600 0.400 CB 1.072 K: 9 11.588 2.110 0.310 0.675 0.875 0.750 CB 1.442 9 residues pruned to eliminate duplicates L: 11 10.284 1.949 0.439 0.527 0.800 0.700 CB 1.411 9 residues pruned to eliminate duplicates M: 11 11.395 1.971 0.505 0.400 0.900 0.700 CB 1.500 11 residues pruned to eliminate duplicates N: 6 6.306 1.894 0.492 0.628 0.800 0.800 N 1.106 O: 9 3.718 1.508 0.089 0.610 0.750 0.375 CB 0.961 P: 9 6.238 1.389 0.473 0.752 0.875 0.625 CB 0.984 Q: 7 3.135 1.158 0.467 0.573 0.833 0.667 C 0.842 R: 12 7.640 1.587 0.661 0.406 0.909 0.636 CB 1.061 S: 9 7.175 1.771 0.250 0.507 0.875 0.500 CB 1.301 T: 9 7.078 1.594 0.349 0.613 0.875 0.750 CB 1.195 U: 8 2.166 1.643 -0.100 0.571 1.000 0.571 CB 0.517 V: 7 4.954 1.577 0.398 0.674 0.833 0.667 CB 0.938 W: 7 7.756 1.947 0.096 0.752 1.000 0.667 CB 1.185 X: 7 4.557 1.453 0.469 0.348 0.833 0.500 N 1.233 Y: 10 9.300 1.744 0.742 0.520 0.889 0.778 CB 1.125 Z: 10 8.853 1.932 0.245 0.578 1.000 0.667 CB 1.138 Z: 6 3.531 1.424 0.107 0.461 1.000 0.600 CA 1.042 Z: 12 8.320 1.674 0.332 0.694 0.818 0.455 CB 1.151 Z: 6 2.496 1.230 0.611 0.420 0.600 0.400 N 1.020 Z: 8 2.649 1.557 0.427 0.124 0.571 0.429 O 1.264 8 residues pruned to eliminate duplicates Z: 18 13.066 1.932 0.263 0.787 0.941 0.765 CB 1.072 Z: 6 4.144 1.731 0.178 0.365 0.800 0.200 CB 1.314 Z: 14 5.923 1.744 0.262 0.488 0.692 0.462 CB 1.091 Z: 13 6.894 1.733 0.282 0.490 0.833 0.333 CB 1.085 11 residues pruned to eliminate duplicates Z: 15 17.222 1.948 0.501 0.888 1.000 0.714 CB 1.134 18 residues pruned to eliminate duplicates Z: 6 4.651 1.400 0.404 0.750 0.800 0.800 CB 1.058 6 1.764 1.480 0.067 0.375 0.600 0.600 CB 0.951 ? Z: 10 2.514 1.562 0.369 0.162 0.667 0.556 CB 0.888 10 residues pruned to eliminate duplicates Z: 6 2.366 1.807 -0.021 0.255 0.600 0.400 CB 1.321 Z: 7 6.197 1.896 0.559 0.667 0.833 0.833 CB 0.880 Z: 10 5.528 1.621 0.251 0.482 0.889 0.667 CB 1.041 Z: 6 3.152 1.289 0.671 0.293 0.800 0.400 CB 1.032 Z: 11 13.232 1.947 0.405 0.611 0.900 0.700 CB 1.529 11 residues pruned to eliminate duplicates Z: 10 12.268 1.731 1.137 0.832 0.889 0.556 CB 0.933 6 residues pruned to eliminate duplicates 7 1.721 1.648 -0.106 0.221 0.500 0.333 CB 1.323 ? Z: 6 2.598 1.082 0.537 0.816 1.000 0.600 O 0.531 Z: 10 10.515 1.871 0.265 0.793 0.889 0.667 CB 1.289 12 residues pruned to eliminate duplicates Z: 6 8.228 1.608 0.647 0.765 1.000 0.800 CB 1.099 Z: 6 5.616 1.808 0.244 0.583 0.800 0.400 CB 1.289 Z: 6 3.937 1.545 0.731 0.534 0.600 0.400 N 1.061 Z: 6 5.012 1.433 0.386 0.791 0.800 0.600 N 1.093 Z: 10 3.679 1.789 0.052 0.286 0.889 0.556 CB 0.932 9 residues pruned to eliminate duplicates Z: 15 11.298 1.938 0.248 0.700 0.929 0.643 CB 1.120 15 residues pruned to eliminate duplicates Z: 6 5.867 1.682 0.419 0.783 0.800 0.800 CB 1.071 Z: 17 5.960 1.951 0.224 0.399 0.875 0.562 CB 0.793 Z: 7 2.177 1.507 0.021 0.484 0.833 0.667 CB 0.705 Z: 6 2.716 1.605 0.230 0.358 0.800 0.600 CB 0.896 Z: 8 5.269 1.416 0.653 0.751 1.000 0.714 CB 0.681 Z: 6 4.233 1.530 0.890 0.458 0.800 0.600 CB 0.854 Z: 9 5.792 1.577 0.337 0.829 0.875 0.750 CB 0.835 Z: 6 3.999 1.864 -0.101 0.633 1.000 0.800 CB 0.942 Z: 6 8.862 1.960 0.509 0.826 1.000 1.000 CB 1.010 7 residues pruned to eliminate duplicates Z: 7 12.103 1.947 0.563 0.533 1.000 0.500 CB 1.571 7 residues pruned to eliminate duplicates Z: 7 7.692 1.657 0.528 0.515 1.000 0.500 CB 1.222 Z: 8 2.583 1.583 -0.211 0.431 0.857 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 9 2.764 1.538 0.031 0.442 0.750 0.625 CB 0.872 Z: 8 7.895 1.638 0.527 0.847 1.000 1.000 CB 0.886 8 residues pruned to eliminate duplicates Z: 7 3.803 1.640 0.098 0.439 0.833 0.333 CB 1.101 Z: 9 7.839 1.775 0.104 0.641 1.000 0.625 CB 1.239 Z: 10 4.212 1.396 0.515 0.256 1.000 0.667 CB 0.878 Z: 8 5.178 1.629 0.111 0.760 0.857 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 6 4.935 1.342 0.601 0.452 1.000 0.600 CB 1.080 Z: 6 3.722 1.852 0.087 0.419 0.800 0.400 CB 1.125 3 residues pruned to eliminate duplicates Z: 9 2.107 1.544 0.960 0.207 0.625 0.375 CB 0.557 Z: 6 13.172 1.676 1.564 0.730 0.800 0.600 C 1.394 6 residues pruned to eliminate duplicates Z: 10 4.489 1.652 0.212 0.516 0.889 0.444 CB 0.827 10 residues pruned to eliminate duplicates 7 1.752 1.498 0.208 0.675 0.833 0.667 N 0.404 ? Z: 10 4.033 1.751 0.232 0.292 0.667 0.556 CB 1.181 6 0.975 1.226 0.793 0.823 1.000 0.600 CB 0.150 ? Z: 7 3.862 1.405 0.364 0.543 0.833 0.500 N 0.946 Z: 7 2.717 1.692 -0.015 0.359 0.667 0.333 CB 1.162 Z: 10 4.972 1.698 0.031 0.535 1.000 0.333 CB 0.915 Z: 9 3.845 1.615 0.375 0.286 0.625 0.250 CB 1.246 Z: 6 3.112 1.269 0.449 0.443 0.800 0.800 O 1.002 Z: 10 3.940 1.547 0.371 0.231 0.778 0.333 N 1.089 10 residues pruned to eliminate duplicates Z: 7 2.502 1.230 0.497 0.332 0.833 0.500 CB 0.800 Z: 15 11.509 1.844 0.398 0.773 0.786 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 8 3.936 1.454 0.480 0.357 0.714 0.571 CB 1.129 Z: 10 10.348 1.936 0.509 0.674 0.889 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 2.657 1.749 -0.123 0.342 0.667 0.500 CB 1.260 7 residues pruned to eliminate duplicates Z: 10 7.851 1.849 0.222 0.864 1.000 0.889 CB 0.850 Z: 9 8.463 1.695 0.425 0.748 0.875 0.875 CB 1.134 Z: 8 4.383 1.866 -0.017 0.314 0.857 0.714 N 1.295 7 residues pruned to eliminate duplicates Z: 7 2.338 1.453 0.326 0.490 1.000 0.667 CB 0.500 Z: 9 7.674 1.754 0.245 0.438 0.875 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 12 4.355 1.702 0.449 0.259 0.727 0.455 N 0.965 Z: 13 6.064 1.637 0.328 0.359 0.833 0.417 CB 1.125 9 residues pruned to eliminate duplicates Z: 8 2.328 1.267 0.266 0.359 0.857 0.429 CB 0.744 7 1.319 1.752 -0.041 0.203 0.500 0.333 CB 0.912 ? Z: 10 5.077 1.671 0.099 0.398 0.889 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 8 4.425 1.634 0.029 0.446 0.857 0.571 CB 1.227 Z: 8 3.943 1.565 0.486 0.343 0.857 0.143 CB 0.887 4 residues pruned to eliminate duplicates Z: 7 2.559 1.495 0.660 0.252 0.667 0.333 CB 0.840 6 residues pruned to eliminate duplicates Z: 7 5.531 1.374 0.848 0.498 1.000 0.833 N 0.892 5 residues pruned to eliminate duplicates Z: 6 2.594 1.554 0.130 0.391 0.800 0.600 N 0.927 Z: 8 3.396 1.683 -0.044 0.419 0.857 0.571 CB 1.013 8 residues pruned to eliminate duplicates Z: 8 3.515 1.203 0.865 0.397 0.714 0.429 CB 0.924 6 0.867 1.465 0.080 0.298 0.400 0.400 CB 0.768 ? Z: 6 3.561 1.337 0.441 0.451 0.800 0.600 N 1.086 7 1.921 1.288 0.102 0.487 0.667 0.500 CB 0.840 ? Z: 7 3.365 1.447 0.053 0.484 1.000 0.667 CB 0.915 Z: 12 6.629 1.913 0.398 0.562 0.909 0.727 CB 0.774 12 residues pruned to eliminate duplicates Z: 7 2.416 1.394 0.258 0.247 0.833 0.500 CA 0.904 8 1.352 1.537 0.092 0.177 0.571 0.286 CB 0.786 ? Z: 10 8.737 1.925 0.214 0.568 1.000 0.667 CB 1.167 10 residues pruned to eliminate duplicates Z: 11 4.176 1.461 0.494 0.203 0.900 0.400 CB 0.956 Z: 6 2.245 1.624 0.161 0.812 1.000 0.800 CB 0.406 6 residues pruned to eliminate duplicates 10 1.914 1.241 0.777 0.165 0.556 0.444 CB 0.783 ? Z: 6 5.559 1.285 0.864 0.811 1.000 0.800 CB 0.792 Z: 6 4.264 1.461 0.711 0.326 0.800 0.400 N 1.155 Z: 8 4.600 1.796 0.047 0.596 0.714 0.571 CB 1.181 Z: 15 5.990 1.695 0.300 0.528 0.714 0.286 CB 0.989 15 residues pruned to eliminate duplicates Z: 7 4.151 1.858 0.101 0.305 1.000 0.667 CB 1.029 6 1.932 1.485 0.196 0.159 0.600 0.400 CB 1.230 ? Z: 10 11.512 1.944 0.387 0.448 1.000 0.556 CB 1.501 10 residues pruned to eliminate duplicates Z: 7 3.975 1.886 0.425 0.442 0.833 0.667 CB 0.769 7 residues pruned to eliminate duplicates Z: 7 2.100 1.606 0.608 0.083 0.500 0.167 CB 1.138 Z: 10 3.839 1.766 0.222 0.301 0.778 0.444 CB 0.951 6 1.467 1.389 0.332 0.321 0.400 0.400 C 1.080 ? 6 1.217 1.152 0.038 0.361 1.000 0.600 O 0.528 ? Z: 8 4.216 1.527 0.336 0.520 0.857 0.429 CB 0.893 7 residues pruned to eliminate duplicates 8 1.777 1.496 0.340 0.136 0.714 0.429 CB 0.738 ? Z: 9 3.035 1.270 0.413 0.313 0.750 0.375 CB 0.981 Z: 10 12.119 1.954 0.399 0.444 1.000 0.444 N 1.567 9 residues pruned to eliminate duplicates 6 1.265 1.217 -0.060 0.339 1.000 0.600 N 0.589 ? Z: 10 4.528 1.640 0.818 0.269 0.556 0.444 CB 1.185 10 residues pruned to eliminate duplicates Z: 8 2.405 1.440 0.209 0.372 0.714 0.286 CB 0.838 Using tripeptides from previous cycle as seeds Z: 6 10.505 2.070 0.308 0.822 1.000 0.600 CB 1.313 6 residues pruned to eliminate duplicates Z: 6 4.975 1.467 0.472 0.424 1.000 0.400 N 1.115 6 0.825 1.292 0.187 0.128 0.600 0.400 CB 0.638 ? Z: 6 3.773 1.564 0.717 0.346 0.800 0.400 CB 0.928 Z: 7 7.798 1.486 0.737 0.488 1.000 0.500 N 1.249 5 residues pruned to eliminate duplicates Z: 8 6.377 1.428 0.334 0.659 0.857 0.429 N 1.273 Z: 7 5.702 1.556 0.055 0.851 1.000 0.833 N 1.050 7 residues pruned to eliminate duplicates Z: 7 3.665 1.528 0.163 0.449 0.833 0.167 CB 1.064 5 residues pruned to eliminate duplicates Z: 7 3.281 1.408 0.456 0.297 0.833 0.500 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 3.434 1.562 0.659 0.293 0.800 0.800 CB 0.935 6 residues pruned to eliminate duplicates Z: 9 15.571 2.165 0.628 0.570 0.875 0.750 N 1.668 11 residues pruned to eliminate duplicates Z: 6 10.873 1.805 0.848 0.519 1.000 0.400 CB 1.430 Z: 9 4.205 1.512 0.400 0.417 0.750 0.625 N 1.020 9 residues pruned to eliminate duplicates Z: 13 12.761 2.005 0.514 0.406 0.917 0.417 CB 1.460 18 residues pruned to eliminate duplicates Z: 7 6.293 1.596 0.508 0.765 0.667 0.500 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 11.190 1.953 0.432 0.645 1.000 0.600 N 1.563 7 residues pruned to eliminate duplicates Z: 7 6.605 1.849 0.192 0.619 0.833 0.167 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 6.175 1.867 0.331 0.625 0.667 0.333 CB 1.353 7 residues pruned to eliminate duplicates Z: 6 3.912 1.767 0.236 0.307 0.800 0.400 CB 1.241 Z: 8 6.548 1.503 0.508 0.752 0.857 0.714 CB 1.017 13 residues pruned to eliminate duplicates Z: 7 5.353 1.497 0.591 0.717 0.833 0.500 N 0.905 7 residues pruned to eliminate duplicates Z: 10 4.504 1.524 0.701 0.499 0.556 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 9 5.909 1.516 0.710 0.494 0.750 0.625 CB 1.082 15 residues pruned to eliminate duplicates Z: 7 3.678 1.406 0.300 0.258 1.000 0.167 N 1.084 5 residues pruned to eliminate duplicates Z: 7 4.456 1.555 0.500 0.610 0.667 0.333 N 1.054 7 residues pruned to eliminate duplicates Z: 10 7.498 1.642 0.258 0.419 1.000 0.444 O 1.318 8 residues pruned to eliminate duplicates Z: 6 7.843 1.593 0.594 0.593 1.000 0.400 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 6.220 1.550 0.422 0.701 1.000 0.400 O 1.051 6 residues pruned to eliminate duplicates Z: 7 8.218 1.528 0.248 0.869 1.000 1.000 CB 1.286 8 residues pruned to eliminate duplicates Z: 9 8.685 1.477 0.493 0.810 0.875 0.625 N 1.215 9 residues pruned to eliminate duplicates Z: 7 10.567 1.540 0.744 0.827 1.000 0.667 N 1.210 7 residues pruned to eliminate duplicates Z: 7 12.857 1.628 0.814 0.813 1.000 0.833 N 1.354 8 residues pruned to eliminate duplicates Z: 7 9.740 1.827 0.626 0.706 0.833 0.667 CB 1.332 Z: 7 8.449 1.771 0.416 0.741 1.000 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 8.559 1.878 0.397 0.671 0.857 0.429 CB 1.228 8 residues pruned to eliminate duplicates Z: 6 4.127 1.704 0.587 0.575 0.600 0.400 N 1.058 6 residues pruned to eliminate duplicates Z: 8 7.473 1.495 0.817 0.609 0.857 0.143 CB 1.093 6 residues pruned to eliminate duplicates Z: 9 5.348 1.605 0.651 0.478 0.750 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 7 2.199 1.627 0.317 0.231 0.667 0.500 CB 0.859 Z: 12 9.724 1.568 0.327 0.843 1.000 0.818 CB 1.049 7 residues pruned to eliminate duplicates Z: 11 8.845 1.684 0.457 0.770 1.000 0.900 CB 0.898 18 residues pruned to eliminate duplicates Z: 11 8.202 1.648 0.409 0.784 0.900 0.700 CB 0.966 11 residues pruned to eliminate duplicates Z: 11 6.577 1.681 0.483 0.572 0.800 0.700 CB 0.973 14 residues pruned to eliminate duplicates Z: 13 8.971 1.492 0.525 0.657 0.917 0.750 CB 1.073 13 residues pruned to eliminate duplicates Z: 6 5.263 1.921 0.086 0.677 0.800 0.600 CB 1.198 4 residues pruned to eliminate duplicates Z: 12 8.375 1.635 0.281 0.621 0.909 0.545 CB 1.183 11 residues pruned to eliminate duplicates Z: 8 7.087 1.586 0.321 0.617 0.857 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 8 5.743 1.709 0.425 0.598 0.714 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 6 4.971 2.220 0.492 0.445 0.600 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 5.355 2.043 0.286 0.659 1.000 0.800 CB 0.787 6 residues pruned to eliminate duplicates Z: 8 4.963 2.003 0.395 0.606 0.857 0.714 CB 0.708 20 residues pruned to eliminate duplicates Z: 11 7.966 1.847 0.246 0.672 0.900 0.900 CB 1.037 11 residues pruned to eliminate duplicates Z: 10 8.797 1.868 0.248 0.622 0.889 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 9 5.102 1.612 0.299 0.521 0.750 0.500 CB 1.124 6 residues pruned to eliminate duplicates Z: 12 13.914 1.799 0.476 0.860 1.000 0.727 CB 1.162 13 residues pruned to eliminate duplicates Z: 12 11.293 1.799 0.259 0.853 1.000 0.636 CB 1.112 12 residues pruned to eliminate duplicates Z: 6 4.880 1.445 0.243 0.552 1.000 0.800 CA 1.154 Z: 6 6.429 1.364 0.443 0.781 1.000 0.800 O 1.141 6 residues pruned to eliminate duplicates Z: 7 5.107 1.594 0.438 0.441 0.833 0.500 CB 1.160 6 residues pruned to eliminate duplicates Z: 8 11.419 1.654 0.612 0.836 1.000 0.429 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 10.356 1.577 0.691 0.745 1.000 0.375 CB 1.103 8 residues pruned to eliminate duplicates Z: 6 8.377 1.596 0.559 0.810 1.000 0.600 CB 1.150 7 residues pruned to eliminate duplicates Z: 7 8.370 1.624 0.506 0.784 1.000 0.167 CB 1.088 7 residues pruned to eliminate duplicates Z: 10 8.816 1.533 0.829 0.728 0.778 0.444 CA 1.098 10 residues pruned to eliminate duplicates Z: 7 5.094 1.600 1.037 0.777 0.833 0.667 N 0.599 5 residues pruned to eliminate duplicates Z: 6 8.340 1.559 0.908 0.773 1.000 0.800 CB 0.985 6 residues pruned to eliminate duplicates Z: 8 7.518 1.436 1.019 0.780 0.857 0.571 CB 0.894 7 residues pruned to eliminate duplicates Z: 6 2.632 1.590 0.133 0.576 1.000 0.400 CB 0.607 Z: 8 4.255 1.302 0.502 0.665 1.000 0.286 CB 0.706 Z: 14 7.873 1.539 0.326 0.807 1.000 0.615 CB 0.819 17 residues pruned to eliminate duplicates Z: 11 4.779 1.536 0.381 0.655 0.700 0.400 CB 0.881 11 residues pruned to eliminate duplicates Z: 11 8.593 1.669 0.319 0.759 1.000 0.800 CB 0.980 12 residues pruned to eliminate duplicates Z: 10 5.810 1.716 0.252 0.800 0.889 0.667 CB 0.780 10 residues pruned to eliminate duplicates Z: 10 4.474 1.661 0.371 0.420 0.667 0.444 CB 1.067 10 residues pruned to eliminate duplicates Z: 6 5.959 1.803 0.088 0.720 0.800 0.800 CB 1.392 6 residues pruned to eliminate duplicates Z: 9 5.120 1.647 0.156 0.598 1.000 0.375 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 4.903 1.631 0.169 0.673 0.875 0.500 CB 0.886 8 residues pruned to eliminate duplicates Z: 9 11.164 1.686 0.547 0.849 1.000 0.875 CB 1.121 10 residues pruned to eliminate duplicates Z: 11 11.627 2.084 0.246 0.865 1.000 0.800 CB 1.038 11 residues pruned to eliminate duplicates Z: 12 11.640 1.940 0.662 0.663 0.818 0.636 CB 1.144 12 residues pruned to eliminate duplicates Z: 18 12.725 1.946 0.319 0.711 0.824 0.471 CB 1.206 18 residues pruned to eliminate duplicates Z: 12 9.773 1.877 0.453 0.683 0.818 0.818 CB 1.117 12 residues pruned to eliminate duplicates Z: 10 11.617 2.018 0.570 0.759 0.889 0.778 CB 1.092 10 residues pruned to eliminate duplicates Z: 13 15.031 2.008 0.393 0.832 1.000 0.833 CB 1.165 13 residues pruned to eliminate duplicates Z: 17 14.844 1.996 0.292 0.778 0.938 0.688 CB 1.201 17 residues pruned to eliminate duplicates Z: 16 16.664 1.951 0.452 0.764 1.000 0.533 CB 1.202 16 residues pruned to eliminate duplicates Z: 21 11.944 1.840 0.440 0.567 0.900 0.400 CB 1.050 20 residues pruned to eliminate duplicates Z: 16 11.965 1.911 0.448 0.733 0.933 0.533 CB 0.970 16 residues pruned to eliminate duplicates Z: 17 9.952 1.922 0.278 0.669 0.812 0.562 CB 1.066 17 residues pruned to eliminate duplicates Z: 18 13.696 1.986 0.213 0.777 0.941 0.706 CB 1.148 18 residues pruned to eliminate duplicates Z: 13 6.184 1.778 0.132 0.504 0.833 0.333 N 1.059 8 residues pruned to eliminate duplicates Z: 18 12.950 1.950 0.200 0.688 1.000 0.706 CB 1.130 18 residues pruned to eliminate duplicates Z: 22 10.250 1.879 0.105 0.620 0.810 0.571 CB 1.189 22 residues pruned to eliminate duplicates Z: 12 6.393 1.888 0.054 0.533 0.818 0.273 CB 1.146 12 residues pruned to eliminate duplicates Z: 23 12.794 1.953 0.337 0.638 0.909 0.500 CB 1.010 21 residues pruned to eliminate duplicates Z: 7 2.265 1.477 0.951 0.288 0.667 0.167 CB 0.611 7 residues pruned to eliminate duplicates Z: 6 7.133 1.712 0.404 0.483 1.000 0.800 N 1.351 Z: 8 10.637 1.811 0.550 0.530 1.000 0.714 CB 1.390 11 residues pruned to eliminate duplicates Z: 6 6.459 1.857 0.501 0.451 0.800 0.400 CB 1.362 Z: 8 7.027 1.524 0.683 0.501 0.857 0.286 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 6.366 1.625 0.745 0.632 0.833 0.500 CA 0.971 7 residues pruned to eliminate duplicates Z: 10 7.632 1.786 0.235 0.710 0.889 0.444 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 5.128 1.930 0.111 0.642 0.857 0.714 CB 0.923 8 residues pruned to eliminate duplicates Z: 12 9.076 1.765 0.462 0.660 0.818 0.455 CB 1.118 11 residues pruned to eliminate duplicates Z: 9 6.106 1.833 0.130 0.744 0.875 0.625 CB 0.957 9 residues pruned to eliminate duplicates Z: 19 6.593 1.597 0.285 0.477 0.889 0.389 CB 0.872 9 residues pruned to eliminate duplicates Z: 9 6.039 1.853 0.297 0.703 0.625 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 17 9.546 1.856 0.395 0.433 0.812 0.438 CB 1.216 17 residues pruned to eliminate duplicates Z: 10 10.000 1.875 0.286 0.807 1.000 0.778 CB 1.057 10 residues pruned to eliminate duplicates Z: 11 9.149 1.905 0.856 0.577 0.700 0.400 CB 1.086 11 residues pruned to eliminate duplicates Z: 11 7.269 1.734 1.185 0.834 0.900 0.400 CB 0.505 11 residues pruned to eliminate duplicates Z: 8 3.030 1.589 0.719 0.484 0.857 0.143 CB 0.497 Z: 10 7.072 1.653 0.693 0.652 0.889 0.444 CB 0.823 4 residues pruned to eliminate duplicates Z: 10 5.034 1.557 0.817 0.362 0.778 0.444 CB 0.885 10 residues pruned to eliminate duplicates Z: 10 4.410 1.601 0.593 0.445 0.889 0.667 CB 0.686 10 residues pruned to eliminate duplicates Z: 17 11.222 1.715 0.794 0.640 0.938 0.562 CB 0.853 31 residues pruned to eliminate duplicates Z: 9 2.934 1.600 0.609 0.507 0.500 0.125 CB 0.800 9 residues pruned to eliminate duplicates Z: 7 5.231 1.566 0.227 0.660 0.833 0.833 CB 1.150 Z: 9 5.944 1.600 0.376 0.783 0.875 0.875 CB 0.850 8 residues pruned to eliminate duplicates Z: 11 8.479 1.603 0.622 0.702 0.800 0.600 CB 1.073 16 residues pruned to eliminate duplicates Z: 10 8.989 1.629 0.323 0.853 1.000 1.000 CB 1.028 10 residues pruned to eliminate duplicates Z: 12 6.106 1.761 0.160 0.631 0.909 0.818 CB 0.876 11 residues pruned to eliminate duplicates Z: 9 6.590 1.943 0.007 0.523 1.000 0.750 CB 1.163 10 residues pruned to eliminate duplicates Z: 7 3.935 1.534 0.226 0.447 0.833 0.167 O 1.082 7 residues pruned to eliminate duplicates Z: 15 6.868 1.960 0.268 0.309 0.786 0.357 CB 1.162 15 residues pruned to eliminate duplicates Z: 16 6.229 1.864 0.174 0.285 0.733 0.333 CB 1.276 16 residues pruned to eliminate duplicates Z: 16 4.582 1.728 0.454 0.217 0.667 0.267 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 5.655 1.592 0.398 0.719 0.833 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 18 7.712 1.759 0.249 0.232 0.882 0.647 CB 1.318 16 residues pruned to eliminate duplicates Z: 6 2.701 1.375 0.549 0.287 0.800 0.200 N 0.901 6 residues pruned to eliminate duplicates 7 1.474 1.528 0.575 0.172 0.500 0.167 N 0.744 ? Z: 8 5.928 2.060 0.059 0.383 0.857 0.714 CB 1.357 7 residues pruned to eliminate duplicates Z: 7 3.397 1.689 0.240 0.271 0.833 0.500 N 1.030 7 residues pruned to eliminate duplicates Z: 8 6.942 1.988 0.116 0.453 0.857 0.429 N 1.448 8 residues pruned to eliminate duplicates 302 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 7 D: 7 E: 9 F: 10 G: 8 H: 7 I: 6 J: 11 K: 11 L: 10 M: 7 N: 9 O: 14 P: 12 Q: 18 R: 11 S: 13 T: 26 U: 8 V: 31 W: 8 X: 12 Y: 29 CC for partial structure against native data = 14.48 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.488, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3060 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.623 2.050 0.334 0.543 0.889 0.667 CB 1.528 B: 7 8.989 1.777 0.474 0.572 0.833 0.833 CB 1.568 C: 14 8.983 1.884 0.188 0.419 0.846 0.615 N 1.432 15 residues pruned to eliminate duplicates D: 12 6.556 1.718 0.659 0.232 0.818 0.455 CB 1.158 E: 6 3.104 2.049 -0.224 0.502 0.800 0.400 CB 1.089 F: 7 2.618 1.677 0.200 0.419 0.667 0.667 CB 0.867 7 residues pruned to eliminate duplicates G: 6 5.313 1.981 0.123 0.657 0.600 0.400 CB 1.539 H: 17 14.491 1.938 0.375 0.751 0.938 0.625 CB 1.160 I: 6 9.826 1.723 1.507 0.863 1.000 0.400 CB 0.746 J: 10 8.827 1.996 -0.036 0.879 1.000 0.889 CB 1.109 K: 8 8.117 1.841 0.501 0.750 1.000 0.857 CB 0.888 L: 17 20.429 1.922 0.703 0.812 0.875 0.625 CB 1.358 17 residues pruned to eliminate duplicates M: 9 15.376 2.082 0.437 0.550 1.000 0.625 N 1.730 8 residues pruned to eliminate duplicates N: 7 2.720 1.669 -0.217 0.867 1.000 0.833 CB 0.622 O: 11 7.377 1.828 0.138 0.461 0.900 0.500 CB 1.297 P: 8 8.409 2.002 0.263 0.591 0.857 0.857 N 1.345 Q: 6 3.158 1.680 -0.082 0.475 0.800 0.800 CB 1.174 R: 11 11.413 1.917 0.362 0.608 0.900 0.600 CB 1.386 11 residues pruned to eliminate duplicates S: 16 18.025 1.985 0.576 0.797 0.933 0.733 CB 1.229 16 residues pruned to eliminate duplicates T: 6 8.650 1.836 0.194 0.788 1.000 0.600 CB 1.370 U: 11 9.671 1.873 0.401 0.498 0.800 0.600 N 1.460 11 residues pruned to eliminate duplicates V: 8 11.011 1.869 0.607 0.726 0.857 0.857 CB 1.319 7 residues pruned to eliminate duplicates W: 18 8.722 1.935 0.132 0.531 0.882 0.647 CB 1.062 8 residues pruned to eliminate duplicates X: 12 8.166 1.964 0.278 0.534 0.818 0.636 CB 1.160 12 residues pruned to eliminate duplicates Y: 9 7.983 1.626 0.274 0.728 0.750 0.500 CB 1.479 Z: 11 7.301 1.726 0.263 0.635 0.900 0.700 CB 1.037 Z: 10 5.461 1.669 0.210 0.557 0.889 0.556 CB 0.959 Z: 16 14.951 2.038 0.194 0.779 0.933 0.667 CB 1.329 16 residues pruned to eliminate duplicates Z: 7 7.774 1.869 0.077 0.877 1.000 0.833 CB 1.146 Z: 6 6.794 1.900 0.289 0.333 1.000 0.600 CB 1.489 Z: 10 7.805 1.724 0.093 0.768 0.889 0.778 CB 1.224 Z: 13 9.726 2.105 0.189 0.603 0.833 0.750 CB 1.221 13 residues pruned to eliminate duplicates Z: 9 8.569 1.372 0.670 0.834 1.000 0.875 CB 0.992 Z: 7 9.037 1.726 0.124 0.868 1.000 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 7 14.367 1.782 0.658 0.830 1.000 0.833 N 1.493 6 residues pruned to eliminate duplicates Z: 10 9.926 1.781 0.302 0.812 1.000 0.889 CB 1.087 10 residues pruned to eliminate duplicates Z: 12 7.589 1.707 0.367 0.286 0.909 0.273 O 1.373 13 residues pruned to eliminate duplicates Z: 15 17.303 2.051 0.345 0.851 0.929 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 13 8.604 1.604 0.450 0.654 0.833 0.417 CB 1.110 8 residues pruned to eliminate duplicates Z: 9 6.536 1.700 0.207 0.623 0.875 0.875 CB 1.147 Z: 8 5.622 1.741 0.206 0.584 1.000 0.429 CB 0.933 8 1.940 1.445 0.178 0.204 0.714 0.429 CB 0.857 ? Z: 9 15.769 2.166 0.345 0.732 1.000 0.875 CB 1.553 9 residues pruned to eliminate duplicates Z: 6 4.827 1.562 0.509 0.583 1.000 0.800 N 0.846 Z: 9 7.642 1.780 0.043 0.757 1.000 0.625 CB 1.158 Z: 9 10.024 1.650 0.274 0.861 1.000 0.750 CB 1.238 Z: 10 4.083 1.723 -0.067 0.441 0.889 0.333 CB 1.011 Z: 6 8.749 1.979 0.401 0.743 0.800 0.800 N 1.418 6 residues pruned to eliminate duplicates Z: 8 5.206 1.903 0.004 0.545 0.714 0.429 O 1.380 8 residues pruned to eliminate duplicates Z: 17 8.781 2.053 0.072 0.464 0.938 0.688 CB 1.103 16 residues pruned to eliminate duplicates Z: 6 5.569 1.445 0.631 0.752 1.000 1.000 CB 0.845 Z: 7 4.871 1.566 0.452 0.451 1.000 0.500 CB 0.920 Z: 11 8.828 1.769 0.079 0.859 1.000 0.900 CB 1.076 11 residues pruned to eliminate duplicates Z: 8 8.885 1.852 0.502 0.764 0.857 0.571 CB 1.115 8 residues pruned to eliminate duplicates Z: 6 2.278 1.416 0.773 0.460 0.800 0.600 CB 0.528 7 1.678 1.575 0.136 0.305 0.667 0.500 CB 0.713 ? Z: 10 10.777 1.648 0.395 0.811 0.889 0.556 CB 1.341 9 residues pruned to eliminate duplicates Z: 12 5.336 1.748 0.127 0.340 0.818 0.455 CB 1.188 Z: 9 5.202 1.696 0.145 0.550 0.750 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 11 19.518 1.928 0.543 0.871 1.000 0.800 CA 1.513 10 residues pruned to eliminate duplicates Z: 11 6.664 1.773 0.194 0.544 1.000 0.400 N 0.954 Z: 10 13.097 1.890 0.396 0.630 1.000 0.667 CB 1.464 10 residues pruned to eliminate duplicates Z: 6 3.721 1.863 -0.225 0.728 0.800 0.600 CB 1.174 Z: 10 4.560 1.606 0.267 0.280 0.778 0.222 N 1.231 Z: 8 6.116 1.795 0.106 0.867 0.857 0.857 CB 0.993 8 residues pruned to eliminate duplicates Z: 10 6.251 2.074 0.064 0.592 0.889 0.556 CB 0.973 Z: 6 4.483 1.568 0.391 0.702 0.800 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 10 8.689 1.748 0.134 0.804 1.000 0.778 CB 1.121 10 residues pruned to eliminate duplicates Z: 13 7.972 1.593 0.180 0.478 0.917 0.667 N 1.365 13 residues pruned to eliminate duplicates Z: 7 9.020 1.478 0.623 0.810 1.000 1.000 N 1.172 7 residues pruned to eliminate duplicates Z: 6 3.130 1.324 0.756 0.499 0.800 0.600 N 0.753 Z: 10 11.769 1.700 0.709 0.828 0.889 0.667 CB 1.144 10 residues pruned to eliminate duplicates Z: 9 7.043 1.800 0.530 0.606 0.750 0.500 N 1.091 9 residues pruned to eliminate duplicates Z: 6 3.088 1.643 0.761 0.287 0.800 0.600 CB 0.758 Z: 6 3.645 1.437 0.011 0.693 0.800 0.800 C 1.175 Z: 7 3.450 1.681 0.443 0.732 0.833 0.333 CB 0.566 Z: 6 2.778 1.133 0.329 0.820 1.000 0.600 CB 0.625 Z: 8 5.053 1.651 0.862 0.377 0.857 0.714 CB 0.826 Z: 22 9.100 1.851 0.401 0.543 0.667 0.571 CB 1.101 22 residues pruned to eliminate duplicates Z: 6 2.857 1.246 0.439 0.792 0.600 0.400 CB 0.919 Z: 10 4.580 1.617 0.581 0.398 0.556 0.333 CB 1.196 Z: 8 3.122 1.825 0.469 0.339 0.714 0.429 CB 0.734 Z: 7 9.216 1.955 0.381 0.848 1.000 1.000 CB 1.034 7 residues pruned to eliminate duplicates Z: 8 5.976 1.736 0.418 0.541 0.857 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 2.207 1.654 0.006 0.440 0.833 0.667 CB 0.691 7 residues pruned to eliminate duplicates Z: 10 6.447 1.766 0.219 0.643 0.778 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 6 9.123 1.879 0.303 0.646 1.000 0.400 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 7.067 1.547 0.603 0.484 0.857 0.714 O 1.278 9 residues pruned to eliminate duplicates Z: 8 5.619 1.771 -0.039 0.625 0.857 0.571 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 8.915 1.827 0.713 0.747 0.800 0.800 N 1.277 6 residues pruned to eliminate duplicates Z: 7 5.393 1.700 -0.017 0.515 1.000 0.667 CB 1.298 Z: 6 2.233 1.351 0.192 0.296 1.000 0.400 O 0.779 Z: 7 6.766 1.620 0.579 0.658 0.833 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 10 13.899 1.742 0.864 0.850 0.889 0.667 N 1.189 10 residues pruned to eliminate duplicates Z: 8 2.274 1.609 0.219 0.194 0.714 0.571 CB 0.883 Z: 10 9.457 1.786 0.281 0.623 0.889 0.778 N 1.380 Z: 9 3.242 1.366 0.385 0.445 0.625 0.500 N 1.026 Z: 13 7.013 1.730 0.446 0.370 0.833 0.583 CB 1.115 8 residues pruned to eliminate duplicates Z: 6 2.602 1.558 0.461 0.308 0.600 0.400 N 1.054 7 1.910 1.286 0.432 0.243 0.667 0.333 N 0.854 ? Z: 8 5.338 1.813 0.035 0.472 0.857 0.429 CB 1.291 Z: 13 8.485 1.636 0.833 0.718 0.833 0.417 CB 0.805 12 residues pruned to eliminate duplicates Z: 8 2.297 1.451 -0.004 0.390 0.714 0.429 CB 0.946 Z: 6 9.108 1.784 0.771 0.781 0.800 0.200 CB 1.258 Z: 9 5.917 1.581 0.556 0.452 0.750 0.500 CB 1.192 Z: 7 5.685 1.775 -0.143 0.779 1.000 0.833 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 4.980 1.039 0.861 0.782 1.000 0.600 N 0.898 Z: 12 8.030 1.770 0.151 0.419 0.909 0.364 CB 1.424 11 residues pruned to eliminate duplicates Z: 7 8.008 1.529 0.664 0.870 0.833 0.833 CB 1.126 10 residues pruned to eliminate duplicates Z: 12 6.230 1.750 0.315 0.697 0.636 0.455 CB 1.071 14 residues pruned to eliminate duplicates Z: 6 5.436 1.547 0.420 0.717 1.000 0.400 CB 0.909 Z: 9 9.535 1.657 0.417 0.820 1.000 0.625 CB 1.087 8 residues pruned to eliminate duplicates 6 1.729 1.368 0.238 0.340 0.800 0.400 CB 0.680 ? 7 1.961 1.303 0.101 0.170 0.833 0.333 CB 0.998 ? Z: 8 4.032 1.434 0.371 0.619 0.714 0.714 N 0.970 Z: 7 3.568 1.467 0.577 0.268 0.833 0.333 CB 0.984 Z: 10 16.834 2.056 0.380 0.722 1.000 0.667 N 1.618 10 residues pruned to eliminate duplicates Z: 6 3.607 1.177 0.422 0.608 1.000 0.800 CB 0.870 Z: 18 6.911 1.899 0.185 0.459 0.882 0.588 CB 0.880 18 residues pruned to eliminate duplicates Z: 6 3.726 1.872 0.315 0.440 0.800 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 7 2.746 1.720 -0.150 0.576 0.833 0.667 CB 0.854 7 residues pruned to eliminate duplicates Z: 6 3.226 1.855 0.142 0.213 0.800 0.200 CB 1.195 Z: 9 4.088 1.551 0.025 0.467 0.750 0.375 CB 1.254 Z: 8 8.300 1.652 0.587 0.761 0.857 0.714 N 1.107 Z: 12 8.295 1.832 0.425 0.437 0.727 0.545 N 1.406 12 residues pruned to eliminate duplicates Z: 10 7.793 1.911 0.211 0.453 0.778 0.111 CB 1.515 Z: 7 4.816 1.753 0.666 0.395 0.667 0.500 CB 1.128 Z: 7 2.570 1.481 0.572 0.300 0.833 0.500 CB 0.676 Z: 15 12.568 1.695 0.819 0.543 0.929 0.357 CB 1.126 14 residues pruned to eliminate duplicates Z: 9 8.624 1.765 0.171 0.729 0.875 0.875 CB 1.372 9 residues pruned to eliminate duplicates Z: 18 5.965 1.670 0.409 0.438 0.765 0.471 CB 0.857 18 residues pruned to eliminate duplicates Z: 6 2.378 1.537 0.112 0.342 0.800 0.600 CB 0.924 Z: 7 6.526 1.634 0.276 0.628 1.000 0.667 CA 1.134 13 residues pruned to eliminate duplicates 6 1.869 1.232 0.504 0.400 0.600 0.600 C 0.835 ? Z: 9 4.101 1.614 0.042 0.841 0.875 0.750 CB 0.735 Z: 12 6.004 1.671 0.700 0.278 0.818 0.455 CB 1.001 6 1.375 1.290 0.044 0.289 0.800 0.400 CB 0.723 ? Z: 7 4.651 1.412 0.548 0.478 1.000 0.667 N 0.888 Z: 6 2.477 1.278 0.027 0.399 0.800 0.600 N 1.174 Z: 6 5.395 1.744 0.028 0.797 1.000 0.600 O 1.037 Z: 6 4.037 1.466 0.432 0.493 0.800 0.800 N 1.082 Z: 7 2.682 1.102 0.601 0.349 1.000 0.833 CB 0.731 Z: 10 4.620 1.715 0.040 0.860 1.000 0.778 CB 0.635 11 residues pruned to eliminate duplicates Z: 12 11.639 1.609 0.511 0.891 1.000 0.909 CB 1.038 13 residues pruned to eliminate duplicates 6 1.619 1.566 -0.043 0.293 0.800 0.400 N 0.762 ? 6 1.746 1.310 0.021 0.339 0.600 0.400 N 1.161 ? Z: 6 5.526 1.857 0.175 0.767 0.800 0.800 CB 1.117 Z: 7 3.551 1.472 1.017 0.400 0.667 0.500 CB 0.814 Z: 7 2.461 1.262 0.041 0.557 0.833 0.833 CB 0.868 Z: 8 3.008 1.478 0.421 0.251 0.571 0.429 CB 1.262 Z: 7 3.301 1.359 0.701 0.531 0.667 0.667 CB 0.848 Z: 6 3.009 1.218 0.338 0.366 1.000 0.400 CB 0.954 Z: 11 7.413 1.445 1.023 0.390 0.800 0.400 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 3.217 1.489 0.402 0.224 0.714 0.143 N 1.127 Z: 6 3.084 1.300 0.399 0.453 0.800 0.600 CB 0.996 6 1.576 1.504 0.438 0.102 0.600 0.400 O 0.903 ? Z: 7 2.869 1.469 0.329 0.220 0.667 0.167 N 1.250 Z: 8 4.415 1.770 0.210 0.282 0.857 0.571 CB 1.162 Z: 8 4.306 1.524 0.444 0.329 0.857 0.571 CB 1.041 Z: 9 3.923 1.570 -0.094 0.402 0.875 0.625 N 1.236 Z: 13 8.981 2.042 0.202 0.534 0.917 0.667 CB 1.115 13 residues pruned to eliminate duplicates Z: 11 3.102 1.325 0.627 0.149 0.800 0.600 CB 0.876 Z: 6 2.435 1.721 0.292 0.170 0.600 0.400 CB 1.219 Z: 13 9.975 2.114 0.119 0.580 1.000 0.750 CB 1.126 15 residues pruned to eliminate duplicates Z: 11 4.036 1.735 0.075 0.549 0.800 0.500 CB 0.816 Z: 8 6.476 1.806 -0.001 0.733 1.000 0.857 CB 1.101 Z: 8 7.758 1.649 0.243 0.831 1.000 0.857 CB 1.075 6 residues pruned to eliminate duplicates Z: 6 4.547 1.441 0.734 0.432 0.800 0.400 O 1.092 Using tripeptides from previous cycle as seeds Z: 8 9.500 1.886 0.331 0.688 1.000 0.714 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 14.639 1.927 0.604 0.699 1.000 0.500 O 1.613 7 residues pruned to eliminate duplicates Z: 6 11.226 2.002 0.511 0.634 1.000 0.400 CB 1.464 6 residues pruned to eliminate duplicates Z: 8 4.896 1.835 0.275 0.437 0.714 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 13 6.179 1.785 0.825 0.329 0.583 0.417 CB 1.133 13 residues pruned to eliminate duplicates Z: 7 5.559 1.914 0.308 0.637 0.667 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 7 3.381 1.847 0.275 0.418 0.500 0.333 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 4.968 1.690 0.275 0.423 1.000 0.500 CB 1.020 6 residues pruned to eliminate duplicates Z: 9 2.535 1.167 0.418 0.529 0.625 0.375 CB 0.842 Z: 6 3.739 1.582 0.553 0.343 0.800 0.600 N 1.008 6 residues pruned to eliminate duplicates Z: 9 11.035 2.109 0.361 0.518 0.875 0.625 CB 1.526 9 residues pruned to eliminate duplicates Z: 11 11.568 1.933 0.227 0.630 0.900 0.700 CB 1.518 11 residues pruned to eliminate duplicates Z: 11 14.132 1.952 0.455 0.613 0.900 0.500 CA 1.571 9 residues pruned to eliminate duplicates Z: 6 10.610 1.780 0.576 0.749 1.000 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 8.421 1.721 0.807 0.676 1.000 0.400 CB 1.030 6 residues pruned to eliminate duplicates Z: 9 7.365 1.481 0.258 0.714 1.000 0.625 O 1.152 6 residues pruned to eliminate duplicates Z: 9 9.453 1.625 0.546 0.812 1.000 0.750 CB 1.014 9 residues pruned to eliminate duplicates Z: 7 8.880 1.739 0.308 0.832 1.000 0.833 N 1.197 7 residues pruned to eliminate duplicates Z: 8 3.443 1.520 0.776 0.529 0.714 0.571 CB 0.656 8 residues pruned to eliminate duplicates Z: 10 6.247 1.505 0.599 0.627 0.778 0.778 CB 0.987 10 residues pruned to eliminate duplicates Z: 9 6.206 1.565 0.607 0.517 0.750 0.625 O 1.145 6 residues pruned to eliminate duplicates Z: 6 2.366 1.287 0.933 0.162 0.600 0.400 CB 1.071 4 residues pruned to eliminate duplicates Z: 6 6.662 1.586 0.669 0.476 1.000 0.200 N 1.153 5 residues pruned to eliminate duplicates Z: 6 5.343 1.498 0.425 0.651 0.800 0.400 N 1.215 6 residues pruned to eliminate duplicates Z: 6 5.437 1.571 0.611 0.620 1.000 0.200 CB 0.858 6 residues pruned to eliminate duplicates Z: 6 4.453 1.670 0.834 0.478 0.600 0.400 CB 1.108 6 residues pruned to eliminate duplicates Z: 8 9.416 1.663 0.719 0.546 1.000 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 11 6.220 1.445 0.578 0.362 0.800 0.400 O 1.251 11 residues pruned to eliminate duplicates Z: 7 9.103 1.780 0.129 0.820 1.000 0.833 CB 1.401 7 residues pruned to eliminate duplicates Z: 7 7.519 1.867 0.774 0.745 0.667 0.667 CB 1.117 Z: 6 7.601 1.798 0.626 0.794 0.800 0.800 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 7.762 1.562 0.402 0.814 1.000 0.800 O 1.206 6 residues pruned to eliminate duplicates Z: 6 5.896 1.602 0.769 0.661 0.800 0.400 N 1.002 6 residues pruned to eliminate duplicates Z: 6 3.965 1.431 0.769 0.310 0.800 0.200 O 1.081 Z: 12 4.741 1.235 0.534 0.575 0.727 0.545 N 0.965 Z: 7 3.127 1.456 0.523 0.610 0.667 0.500 CB 0.778 8 residues pruned to eliminate duplicates Z: 13 5.883 1.424 0.611 0.584 0.667 0.583 CB 1.025 12 residues pruned to eliminate duplicates Z: 6 3.546 1.320 0.311 0.693 0.800 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 11 3.533 1.580 0.451 0.466 0.600 0.100 N 0.840 11 residues pruned to eliminate duplicates Z: 13 7.638 1.614 0.548 0.545 0.833 0.500 CB 1.013 13 residues pruned to eliminate duplicates Z: 11 4.296 1.527 0.338 0.688 0.700 0.500 CB 0.800 11 residues pruned to eliminate duplicates Z: 7 7.041 1.620 0.579 0.591 0.833 0.667 CB 1.236 6 residues pruned to eliminate duplicates Z: 7 6.916 1.691 0.455 0.691 1.000 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 7 6.491 1.708 0.210 0.666 0.833 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 2.866 1.620 0.383 0.364 0.500 0.333 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 3.624 1.742 0.314 0.477 0.600 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 5.387 1.977 0.367 0.472 0.714 0.429 N 1.085 8 residues pruned to eliminate duplicates Z: 9 8.952 1.959 0.476 0.606 0.875 0.250 CB 1.131 7 residues pruned to eliminate duplicates Z: 12 12.756 1.883 0.319 0.891 1.000 0.727 CB 1.113 12 residues pruned to eliminate duplicates Z: 13 14.946 1.873 0.408 0.818 1.000 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 12 12.768 1.902 0.229 0.798 1.000 0.727 CB 1.270 12 residues pruned to eliminate duplicates Z: 6 9.730 1.832 0.647 0.695 1.000 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 10 16.088 2.010 0.542 0.867 1.000 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 12 14.756 1.971 0.490 0.832 1.000 0.909 CB 1.137 11 residues pruned to eliminate duplicates Z: 11 16.998 2.027 0.585 0.896 1.000 0.800 CB 1.199 11 residues pruned to eliminate duplicates Z: 14 9.167 2.071 0.320 0.483 0.846 0.615 CB 1.118 14 residues pruned to eliminate duplicates Z: 15 9.411 2.105 0.208 0.495 1.000 0.643 CB 0.995 15 residues pruned to eliminate duplicates Z: 15 7.957 2.104 0.160 0.444 0.857 0.571 CB 1.076 15 residues pruned to eliminate duplicates Z: 22 8.236 1.924 0.256 0.346 0.810 0.429 CB 1.086 22 residues pruned to eliminate duplicates Z: 13 6.960 2.216 -0.089 0.432 1.000 0.417 CB 1.069 13 residues pruned to eliminate duplicates Z: 16 8.274 2.086 0.188 0.403 0.867 0.533 CB 1.101 16 residues pruned to eliminate duplicates Z: 14 8.106 2.108 0.023 0.530 0.923 0.769 CB 1.096 14 residues pruned to eliminate duplicates Z: 13 8.738 2.129 0.170 0.452 0.917 0.333 CB 1.160 12 residues pruned to eliminate duplicates Z: 6 2.039 1.575 -0.036 0.185 0.800 0.600 N 1.096 7 1.386 1.227 0.313 0.429 0.667 0.500 O 0.567 ? Z: 10 14.330 1.727 0.939 0.861 1.000 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 11 10.789 1.534 0.488 0.850 1.000 0.700 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 12.719 1.719 0.483 0.850 1.000 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 7.433 1.544 0.656 0.587 0.818 0.455 CB 0.985 12 residues pruned to eliminate duplicates Z: 7 6.495 1.728 1.049 0.565 0.667 0.333 CB 1.054 7 residues pruned to eliminate duplicates Z: 6 4.739 1.673 0.583 0.563 0.800 0.600 CB 0.941 5 residues pruned to eliminate duplicates Z: 10 13.649 1.752 0.688 0.845 1.000 0.778 CB 1.145 11 residues pruned to eliminate duplicates Z: 9 10.308 1.728 0.618 0.822 0.875 0.625 CB 1.127 9 residues pruned to eliminate duplicates Z: 10 8.730 1.669 0.513 0.769 0.889 0.444 CB 1.022 10 residues pruned to eliminate duplicates Z: 11 7.895 1.852 0.336 0.478 0.700 0.400 N 1.472 11 residues pruned to eliminate duplicates Z: 13 8.595 1.733 0.423 0.646 0.833 0.333 CB 1.054 13 residues pruned to eliminate duplicates Z: 10 5.292 1.682 0.026 0.514 0.778 0.333 CB 1.297 10 residues pruned to eliminate duplicates Z: 13 7.609 1.699 0.234 0.593 0.833 0.417 CB 1.150 13 residues pruned to eliminate duplicates Z: 10 6.465 1.729 0.102 0.688 0.889 0.556 CB 1.072 10 residues pruned to eliminate duplicates Z: 12 6.916 1.695 0.230 0.659 0.818 0.727 CB 1.055 12 residues pruned to eliminate duplicates Z: 6 8.813 1.939 0.066 0.757 1.000 0.800 N 1.517 6 residues pruned to eliminate duplicates Z: 8 9.003 1.861 0.247 0.609 0.857 0.571 CB 1.542 8 residues pruned to eliminate duplicates Z: 10 6.453 1.815 0.043 0.455 0.778 0.333 CB 1.531 10 residues pruned to eliminate duplicates Z: 8 7.366 1.880 0.219 0.523 0.857 0.429 CB 1.387 8 residues pruned to eliminate duplicates Z: 8 7.594 1.803 0.525 0.650 0.714 0.714 CB 1.271 8 residues pruned to eliminate duplicates Z: 13 11.961 2.124 0.371 0.558 0.750 0.583 CB 1.494 13 residues pruned to eliminate duplicates Z: 14 11.870 2.011 0.506 0.495 0.769 0.462 CB 1.420 14 residues pruned to eliminate duplicates Z: 14 14.657 1.975 0.593 0.595 0.846 0.615 CB 1.394 15 residues pruned to eliminate duplicates Z: 17 19.429 1.944 0.489 0.817 1.000 0.750 CB 1.274 17 residues pruned to eliminate duplicates Z: 15 13.161 1.956 0.445 0.519 0.857 0.571 CB 1.425 15 residues pruned to eliminate duplicates Z: 15 11.606 1.917 0.519 0.628 0.786 0.643 CB 1.202 15 residues pruned to eliminate duplicates Z: 14 16.694 2.124 0.561 0.721 0.923 0.769 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 15.046 1.995 0.562 0.650 0.857 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 36 12.831 1.775 0.518 0.392 0.771 0.429 CB 1.170 35 residues pruned to eliminate duplicates Z: 15 16.260 2.070 0.408 0.794 0.929 0.714 CB 1.240 15 residues pruned to eliminate duplicates Z: 22 14.752 2.056 0.451 0.575 0.857 0.429 CB 1.170 22 residues pruned to eliminate duplicates Z: 27 16.370 1.886 0.336 0.613 0.885 0.615 CB 1.294 31 residues pruned to eliminate duplicates Z: 16 17.568 2.040 0.437 0.736 0.933 0.667 CB 1.341 16 residues pruned to eliminate duplicates Z: 11 9.556 2.005 0.032 0.605 0.900 0.500 CB 1.469 11 residues pruned to eliminate duplicates Z: 7 4.159 2.011 -0.170 0.472 0.667 0.333 N 1.570 7 residues pruned to eliminate duplicates Z: 14 11.011 1.906 0.364 0.489 0.846 0.385 N 1.404 12 residues pruned to eliminate duplicates Z: 6 4.907 1.876 -0.073 0.613 0.800 0.400 CB 1.417 6 residues pruned to eliminate duplicates Z: 14 6.525 1.875 0.281 0.463 0.615 0.385 N 1.272 14 residues pruned to eliminate duplicates Z: 8 5.318 1.770 0.337 0.306 0.857 0.286 CB 1.230 Z: 6 7.774 1.659 0.864 0.441 1.000 0.600 N 1.195 13 residues pruned to eliminate duplicates Z: 7 6.057 1.537 0.577 0.613 0.833 0.500 N 1.100 8 residues pruned to eliminate duplicates Z: 7 5.023 1.510 0.693 0.534 0.833 0.167 CB 0.931 6 residues pruned to eliminate duplicates Z: 6 3.702 1.753 0.685 0.348 0.600 0.200 CB 1.102 6 residues pruned to eliminate duplicates Z: 8 4.314 1.549 0.598 0.404 0.714 0.286 N 1.020 8 residues pruned to eliminate duplicates Z: 10 8.879 1.857 0.236 0.811 1.000 0.556 CB 0.984 10 residues pruned to eliminate duplicates Z: 11 4.117 1.634 0.075 0.452 0.700 0.400 N 1.112 11 residues pruned to eliminate duplicates Z: 8 8.911 2.010 0.156 0.567 1.000 0.429 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 7.042 1.868 0.517 0.501 0.700 0.500 CB 1.122 11 residues pruned to eliminate duplicates Z: 8 7.235 1.863 0.182 0.535 0.857 0.429 N 1.400 8 residues pruned to eliminate duplicates Z: 9 6.717 1.869 0.216 0.438 0.875 0.375 CB 1.273 9 residues pruned to eliminate duplicates Z: 12 9.409 1.827 0.225 0.543 1.000 0.364 CB 1.215 12 residues pruned to eliminate duplicates Z: 15 9.346 1.767 0.390 0.526 0.857 0.143 CB 1.157 15 residues pruned to eliminate duplicates Z: 12 7.585 1.766 0.543 0.732 0.727 0.455 CB 0.936 16 residues pruned to eliminate duplicates Z: 6 3.454 1.673 1.033 0.833 0.800 0.400 CB 0.426 6 residues pruned to eliminate duplicates Z: 7 8.880 1.771 1.493 0.873 1.000 0.167 CB 0.598 7 residues pruned to eliminate duplicates Z: 13 7.333 1.485 0.992 0.573 0.833 0.333 CB 0.800 13 residues pruned to eliminate duplicates Z: 8 2.095 1.105 0.887 0.470 0.857 0.286 CB 0.457 Z: 10 6.877 1.584 0.910 0.768 0.889 0.556 CB 0.672 18 residues pruned to eliminate duplicates 6 1.401 1.537 0.103 0.431 0.600 0.200 CB 0.661 ? Z: 7 2.693 1.790 0.173 0.416 0.500 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 10 2.728 1.516 0.083 0.308 0.778 0.444 CB 0.881 10 residues pruned to eliminate duplicates Z: 14 6.522 1.683 0.811 0.478 0.615 0.385 CB 0.986 14 residues pruned to eliminate duplicates Z: 7 7.109 2.015 0.090 0.471 1.000 0.833 N 1.361 7 residues pruned to eliminate duplicates Z: 10 5.475 1.429 0.436 0.426 1.000 0.444 N 0.961 9 residues pruned to eliminate duplicates Z: 8 4.707 1.518 0.540 0.277 0.857 0.143 O 1.142 8 residues pruned to eliminate duplicates Z: 6 4.705 1.629 0.523 0.366 1.000 0.400 N 0.980 6 residues pruned to eliminate duplicates Z: 8 7.250 1.968 0.130 0.463 0.857 0.571 N 1.494 8 residues pruned to eliminate duplicates Z: 7 5.083 1.586 0.003 0.696 0.833 0.667 CA 1.308 6 residues pruned to eliminate duplicates Z: 7 8.816 1.529 0.712 0.634 1.000 0.500 O 1.212 9 residues pruned to eliminate duplicates Z: 9 11.930 1.823 0.384 0.805 1.000 0.750 N 1.281 8 residues pruned to eliminate duplicates Z: 8 8.568 1.825 0.186 0.756 1.000 0.286 N 1.191 8 residues pruned to eliminate duplicates Z: 7 2.165 1.580 -0.078 0.377 0.667 0.167 N 1.037 7 residues pruned to eliminate duplicates Z: 19 5.760 1.749 0.014 0.263 0.833 0.278 CB 1.205 11 residues pruned to eliminate duplicates Z: 7 8.239 1.640 0.740 0.690 1.000 0.500 O 0.990 7 residues pruned to eliminate duplicates Z: 17 8.367 1.702 0.484 0.296 0.875 0.500 CB 1.190 18 residues pruned to eliminate duplicates Z: 7 6.625 1.788 0.503 0.454 0.833 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 8 3.536 1.915 0.265 0.173 0.857 0.429 CB 0.957 8 residues pruned to eliminate duplicates Z: 17 5.261 1.797 0.214 0.262 0.750 0.312 CB 1.056 17 residues pruned to eliminate duplicates 7 1.315 1.686 0.105 0.118 0.667 0.000 CB 0.699 ? Z: 13 5.166 1.825 0.323 0.223 0.667 0.250 CB 1.281 13 residues pruned to eliminate duplicates Z: 13 8.662 1.842 0.218 0.379 0.833 0.417 CB 1.522 12 residues pruned to eliminate duplicates Z: 7 4.857 1.406 0.282 0.547 1.000 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 6.888 1.876 0.234 0.416 0.700 0.400 CB 1.468 11 residues pruned to eliminate duplicates Z: 11 6.313 1.912 0.032 0.406 0.800 0.600 CB 1.396 11 residues pruned to eliminate duplicates 311 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 12 E: 7 F: 10 G: 9 H: 12 I: 7 J: 6 K: 11 L: 9 M: 7 N: 11 O: 12 P: 14 Q: 9 R: 9 S: 6 T: 6 U: 14 V: 18 W: 11 X: 27 Y: 8 Z: 20 Z: 7 Z: 9 Z: 19 CC for partial structure against native data = 15.41 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.489, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.586, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.585, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3076 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 693 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.902 1.973 -0.036 0.308 0.778 0.222 CB 1.367 B: 9 14.643 2.063 0.348 0.715 0.875 0.875 N 1.751 10 residues pruned to eliminate duplicates C: 13 9.007 2.129 0.057 0.524 0.917 0.750 CB 1.231 D: 6 8.377 1.733 0.322 0.841 1.000 1.000 CB 1.219 E: 14 8.617 1.857 0.425 0.461 0.769 0.538 CB 1.222 14 residues pruned to eliminate duplicates F: 6 7.081 1.891 0.711 0.553 0.600 0.600 O 1.550 G: 6 5.078 1.868 0.331 0.856 1.000 0.800 CB 0.674 H: 16 16.025 1.978 0.482 0.778 0.933 0.667 CB 1.184 I: 10 8.717 1.973 0.198 0.698 0.889 0.778 CB 1.154 J: 10 5.088 1.880 -0.131 0.468 0.889 0.667 CB 1.207 K: 13 12.099 1.711 0.272 0.869 1.000 0.750 CB 1.173 L: 7 7.120 1.559 0.622 0.584 0.833 0.667 CB 1.272 M: 9 9.093 2.012 0.181 0.714 0.750 0.750 CB 1.486 9 residues pruned to eliminate duplicates N: 7 9.250 1.914 0.469 0.673 0.833 0.500 CB 1.375 O: 12 11.787 1.769 0.248 0.864 0.909 0.727 CB 1.298 13 residues pruned to eliminate duplicates P: 7 7.576 1.814 0.722 0.336 0.833 0.667 N 1.421 Q: 7 9.564 1.854 0.141 0.758 1.000 0.667 N 1.468 R: 21 8.662 1.888 0.396 0.393 0.800 0.650 CB 1.029 20 residues pruned to eliminate duplicates S: 6 8.369 2.211 0.400 0.598 0.800 0.400 CB 1.376 6 residues pruned to eliminate duplicates T: 10 11.961 1.696 0.491 0.761 0.889 0.444 O 1.406 U: 16 8.310 1.787 0.341 0.440 0.800 0.533 CB 1.190 16 residues pruned to eliminate duplicates V: 7 11.047 2.121 0.168 0.774 1.000 1.000 CB 1.429 7 residues pruned to eliminate duplicates W: 13 12.983 1.681 0.603 0.849 0.917 0.833 CB 1.124 12 residues pruned to eliminate duplicates X: 16 7.099 1.826 0.319 0.354 0.733 0.333 CB 1.215 Y: 7 8.197 2.005 0.536 0.646 0.833 0.500 CB 1.138 Z: 8 4.555 1.650 0.501 0.574 0.714 0.571 CB 0.906 8 residues pruned to eliminate duplicates Z: 10 5.764 1.992 0.342 0.234 0.778 0.333 CB 1.259 Z: 9 7.328 1.656 0.232 0.741 0.750 0.375 O 1.365 Z: 12 4.901 1.636 0.365 0.344 0.727 0.545 CB 1.079 12 residues pruned to eliminate duplicates Z: 9 13.460 1.763 0.540 0.813 0.875 0.875 CB 1.526 Z: 9 9.917 1.727 0.092 0.850 1.000 0.750 CB 1.377 Z: 6 2.710 1.706 0.192 0.361 0.600 0.400 CB 1.154 Z: 10 5.772 1.614 0.404 0.442 0.778 0.444 CB 1.159 Z: 6 2.581 1.634 0.071 0.299 0.600 0.400 O 1.375 6 residues pruned to eliminate duplicates Z: 6 2.452 1.584 0.209 0.357 0.600 0.400 CB 1.114 4 residues pruned to eliminate duplicates Z: 9 9.703 1.972 0.649 0.425 0.750 0.375 O 1.522 17 residues pruned to eliminate duplicates Z: 6 5.543 1.572 0.257 0.583 1.000 0.600 O 1.158 Z: 20 17.828 1.923 0.636 0.823 0.895 0.526 CB 1.098 16 residues pruned to eliminate duplicates Z: 8 11.310 1.780 0.237 0.874 1.000 1.000 CB 1.412 8 residues pruned to eliminate duplicates Z: 6 5.059 1.693 0.239 0.563 0.800 0.600 CA 1.268 Z: 8 4.104 1.760 0.380 0.273 0.714 0.429 CB 1.156 6 residues pruned to eliminate duplicates Z: 11 10.793 1.712 0.272 0.881 1.000 0.800 CB 1.134 Z: 9 10.226 1.681 0.546 0.720 0.875 0.500 CB 1.303 8 residues pruned to eliminate duplicates Z: 12 10.561 1.730 0.328 0.869 1.000 0.818 CB 1.012 12 residues pruned to eliminate duplicates Z: 6 6.351 1.748 0.781 0.466 0.800 0.600 CB 1.181 Z: 9 7.735 1.882 0.553 0.645 0.875 0.875 CB 0.934 8 residues pruned to eliminate duplicates Z: 9 3.926 1.647 0.238 0.664 0.625 0.500 CB 0.936 9 residues pruned to eliminate duplicates Z: 17 16.370 1.916 0.416 0.750 1.000 0.750 CB 1.207 17 residues pruned to eliminate duplicates Z: 6 7.686 1.818 0.358 0.646 0.800 0.800 CB 1.519 7 residues pruned to eliminate duplicates Z: 8 5.773 1.819 0.101 0.607 0.714 0.571 CB 1.378 5 residues pruned to eliminate duplicates Z: 8 15.422 2.131 0.327 0.676 1.000 0.857 N 1.753 8 residues pruned to eliminate duplicates Z: 8 8.834 1.798 0.433 0.742 0.857 0.857 CB 1.217 10 residues pruned to eliminate duplicates Z: 6 6.750 1.912 0.146 0.685 0.800 0.800 O 1.453 6 residues pruned to eliminate duplicates Z: 8 7.509 1.418 0.714 0.888 1.000 0.714 CB 0.841 Z: 10 13.104 1.770 0.675 0.770 1.000 0.444 CB 1.160 10 residues pruned to eliminate duplicates Z: 9 7.654 1.794 0.168 0.861 1.000 1.000 CB 0.949 9 residues pruned to eliminate duplicates Z: 9 6.030 1.647 0.274 0.457 1.000 0.625 N 1.061 9 residues pruned to eliminate duplicates Z: 7 9.584 1.749 0.371 0.770 1.000 0.833 N 1.285 7 residues pruned to eliminate duplicates Z: 7 7.704 1.410 0.624 0.740 1.000 0.833 CA 1.107 8 residues pruned to eliminate duplicates Z: 16 17.300 1.991 0.468 0.755 1.000 0.733 CB 1.218 16 residues pruned to eliminate duplicates 6 1.844 1.555 0.446 0.301 0.600 0.200 N 0.764 ? Z: 17 6.223 1.554 0.336 0.214 0.875 0.438 N 1.201 17 residues pruned to eliminate duplicates Z: 8 8.671 1.746 0.633 0.625 0.714 0.286 O 1.430 6 residues pruned to eliminate duplicates Z: 10 3.917 1.579 0.512 0.244 0.667 0.333 CB 1.104 8 residues pruned to eliminate duplicates Z: 8 13.034 2.021 0.648 0.842 1.000 1.000 CB 1.102 14 residues pruned to eliminate duplicates Z: 9 8.490 1.837 0.115 0.724 1.000 0.875 CB 1.197 Z: 12 3.886 1.314 0.710 0.246 0.636 0.364 N 1.098 Z: 7 4.991 1.901 -0.163 0.732 1.000 0.667 CB 1.040 Z: 7 8.626 1.704 0.205 0.807 1.000 1.000 CB 1.313 7 residues pruned to eliminate duplicates Z: 14 5.047 1.655 0.498 0.342 0.846 0.308 CB 0.793 Z: 8 3.916 1.547 0.254 0.432 0.857 0.571 CB 0.956 Z: 6 3.578 1.396 0.795 0.430 0.800 0.400 CB 0.858 Z: 8 6.119 1.452 0.762 0.716 0.714 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 6 4.671 1.852 0.056 0.560 1.000 0.600 CB 1.008 Z: 12 12.873 1.766 0.284 0.887 1.000 0.818 CB 1.234 13 residues pruned to eliminate duplicates Z: 10 8.926 1.664 0.398 0.657 0.889 0.667 CB 1.244 11 residues pruned to eliminate duplicates Z: 6 9.076 1.759 0.576 0.818 1.000 1.000 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 6.849 1.677 0.640 0.424 0.833 0.667 CA 1.321 Z: 9 5.860 1.735 0.406 0.381 0.875 0.500 CB 1.102 Z: 10 3.508 1.535 0.096 0.332 0.667 0.444 C 1.253 8 residues pruned to eliminate duplicates Z: 7 2.823 1.569 -0.035 0.249 0.833 0.667 CB 1.219 7 1.573 1.190 0.274 0.289 0.667 0.500 C 0.805 ? Z: 8 6.230 1.501 0.922 0.532 0.714 0.571 CB 1.107 Z: 9 3.544 1.657 -0.086 0.288 0.875 0.625 CB 1.200 Z: 8 4.215 1.593 0.285 0.565 0.857 0.429 CB 0.852 Z: 9 9.025 1.616 0.383 0.885 1.000 1.000 CB 1.030 9 residues pruned to eliminate duplicates Z: 7 8.392 1.831 0.588 0.778 0.667 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 8 4.732 1.973 0.045 0.348 1.000 0.286 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 2.764 1.494 0.922 0.188 0.625 0.250 N 0.792 9 residues pruned to eliminate duplicates Z: 12 11.512 1.772 0.375 0.814 0.909 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 9 4.256 1.448 0.252 0.412 0.875 0.625 CB 1.040 Z: 9 4.854 1.514 0.106 0.662 0.875 0.750 CB 1.007 Z: 6 4.842 1.747 0.156 0.836 1.000 1.000 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 4.865 1.489 0.707 0.561 1.000 0.667 CB 0.736 Z: 11 4.493 1.606 0.127 0.265 0.900 0.400 CB 1.140 Z: 9 8.763 1.674 0.676 0.675 1.000 0.500 CB 0.940 Z: 14 4.087 1.672 0.337 0.194 0.538 0.385 CB 1.358 14 residues pruned to eliminate duplicates Z: 9 7.280 1.706 -0.004 0.878 1.000 0.875 CB 1.099 Z: 6 5.303 1.913 0.225 0.360 0.800 0.400 O 1.470 Z: 8 4.516 1.586 0.501 0.407 0.714 0.571 N 1.107 Z: 7 5.764 1.897 -0.026 0.324 1.000 0.667 CB 1.548 7 residues pruned to eliminate duplicates Z: 8 6.429 1.389 0.996 0.677 0.714 0.571 N 1.043 Z: 9 3.714 1.476 0.507 0.487 0.750 0.625 N 0.798 Z: 9 2.857 1.390 0.217 0.399 0.750 0.625 CB 0.885 Z: 9 7.483 1.731 0.367 0.590 0.750 0.375 CB 1.369 9 residues pruned to eliminate duplicates Z: 6 5.855 1.852 0.190 0.821 0.800 0.600 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 2.794 1.285 0.204 0.677 1.000 0.600 O 0.686 Z: 7 4.296 1.374 0.395 0.561 1.000 0.833 CB 0.862 6 residues pruned to eliminate duplicates Z: 8 3.140 1.634 0.570 0.218 0.571 0.429 CB 1.128 Z: 10 4.575 1.603 0.116 0.410 0.778 0.333 CB 1.204 10 1.167 1.482 0.137 0.157 0.889 0.556 CB 0.395 ? Z: 11 4.438 1.337 0.243 0.342 0.900 0.600 N 1.114 5 residues pruned to eliminate duplicates Z: 9 2.682 1.477 0.451 0.159 0.625 0.125 O 1.075 Z: 6 3.393 1.479 0.238 0.490 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 21 10.400 1.786 0.152 0.491 0.850 0.500 CB 1.342 16 residues pruned to eliminate duplicates Z: 8 6.998 1.623 0.159 0.717 0.857 0.429 CB 1.348 8 residues pruned to eliminate duplicates Z: 6 6.955 1.731 0.182 0.799 1.000 0.600 CB 1.170 Z: 7 4.327 1.447 0.950 0.330 0.667 0.500 CB 1.131 Z: 12 9.975 1.913 0.304 0.634 0.909 0.636 CB 1.170 10 residues pruned to eliminate duplicates Z: 9 6.713 1.430 1.076 0.275 1.000 0.375 N 1.032 Z: 11 5.511 1.615 0.058 0.530 1.000 0.600 CB 0.991 10 residues pruned to eliminate duplicates 9 1.994 1.761 0.135 0.230 0.625 0.375 CB 0.773 ? Z: 14 3.424 1.537 0.248 0.263 0.692 0.385 CB 0.937 Z: 6 3.274 1.759 0.225 0.179 0.800 0.800 CB 1.251 6 residues pruned to eliminate duplicates Z: 7 5.490 1.692 0.238 0.769 1.000 0.667 CB 0.843 6 residues pruned to eliminate duplicates Z: 9 3.365 1.627 0.577 0.240 0.750 0.375 CB 0.836 Z: 8 8.589 1.897 0.424 0.538 0.857 0.714 CB 1.350 9 residues pruned to eliminate duplicates Z: 7 9.264 1.823 0.501 0.694 0.833 0.500 CB 1.390 7 residues pruned to eliminate duplicates Z: 12 6.363 1.557 0.348 0.759 1.000 0.727 CB 0.726 Z: 8 2.721 1.572 0.584 0.214 0.714 0.571 CB 0.810 Z: 6 2.465 1.658 0.210 0.289 0.600 0.400 CB 1.161 Z: 11 6.557 1.549 0.415 0.562 0.900 0.500 CB 0.990 Z: 11 4.167 1.672 0.391 0.297 0.700 0.300 CB 1.016 Z: 10 5.015 1.650 0.337 0.424 0.778 0.444 N 1.054 10 residues pruned to eliminate duplicates Z: 7 4.090 1.347 0.509 0.354 0.833 0.500 O 1.154 Z: 7 4.188 1.480 0.112 0.717 1.000 0.500 CB 0.854 6 1.291 1.533 0.051 0.246 0.800 0.200 CB 0.600 ? Z: 6 2.036 1.426 0.066 0.495 0.800 0.400 CB 0.753 Z: 8 3.455 1.579 0.112 0.300 1.000 0.571 CB 0.929 Z: 8 4.216 1.523 0.257 0.579 0.857 0.714 CB 0.900 8 residues pruned to eliminate duplicates Z: 6 4.158 1.668 0.330 0.418 0.800 0.600 CB 1.141 Z: 8 2.295 1.535 -0.018 0.201 0.857 0.286 CB 0.957 8 residues pruned to eliminate duplicates Z: 7 3.756 1.432 0.845 0.307 0.667 0.500 N 1.079 Z: 9 3.888 1.795 0.084 0.612 0.750 0.375 CB 0.847 Z: 6 2.908 1.344 0.424 0.469 0.800 0.400 CB 0.876 Z: 6 4.035 1.552 0.206 0.382 1.000 0.600 CB 1.093 Z: 10 5.043 1.575 0.281 0.333 0.889 0.222 CB 1.126 9 residues pruned to eliminate duplicates Z: 7 2.123 1.408 0.576 0.310 0.667 0.333 CB 0.723 Z: 14 4.524 1.647 0.218 0.383 0.846 0.462 CB 0.837 7 residues pruned to eliminate duplicates Z: 10 8.822 1.946 0.222 0.536 0.889 0.333 CB 1.343 9 residues pruned to eliminate duplicates Z: 6 2.028 1.519 0.067 0.429 1.000 0.600 CB 0.603 6 1.263 1.389 0.072 0.131 0.600 0.200 CB 1.002 ? Z: 6 2.043 1.378 0.279 0.300 0.800 0.600 O 0.811 Z: 7 2.027 1.151 0.554 0.204 0.667 0.500 CB 0.986 Z: 10 7.869 1.686 0.316 0.428 0.889 0.556 O 1.433 6 1.298 1.379 0.256 0.299 0.600 0.400 N 0.699 ? Z: 7 3.747 1.353 0.798 0.311 1.000 0.500 N 0.775 Z: 9 6.842 1.487 0.443 0.713 0.875 0.625 N 1.062 9 residues pruned to eliminate duplicates 6 1.524 1.247 0.072 0.300 0.800 0.600 CB 0.797 ? Z: 9 3.488 1.476 0.171 0.434 0.875 0.625 CB 0.873 8 residues pruned to eliminate duplicates Z: 8 4.447 1.127 0.970 0.665 1.000 0.429 O 0.650 6 residues pruned to eliminate duplicates 6 1.227 1.138 0.583 0.294 0.800 0.800 CB 0.480 ? 9 1.876 1.193 0.562 0.239 0.500 0.500 CB 0.963 ? Z: 17 11.491 1.683 0.443 0.490 0.875 0.688 CB 1.366 11 residues pruned to eliminate duplicates Z: 6 3.884 1.055 0.635 0.717 1.000 1.000 CB 0.827 7 1.415 1.142 0.887 0.348 0.833 0.667 CB 0.380 ? Z: 9 7.411 1.579 0.244 0.660 1.000 0.625 O 1.150 9 residues pruned to eliminate duplicates Z: 6 2.224 1.309 0.076 0.316 1.000 0.600 O 0.866 Z: 7 6.028 1.284 0.954 0.736 0.833 0.833 CA 0.952 8 1.240 1.491 0.483 0.210 0.286 0.286 CB 1.044 ? Z: 6 3.350 1.158 0.316 0.578 1.000 0.600 CB 0.912 6 0.101 1.340 0.503 0.100 0.600 0.200 N 0.062 ? Z: 6 3.626 1.478 0.679 0.299 0.800 0.400 O 1.022 Z: 6 6.022 1.862 0.275 0.454 0.800 0.400 CB 1.487 Z: 7 2.963 1.704 0.058 0.527 0.833 0.500 CB 0.784 7 residues pruned to eliminate duplicates 7 0.854 1.414 -0.204 0.284 0.667 0.167 CB 0.592 ? Z: 6 2.114 1.383 0.500 0.567 0.600 0.600 CB 0.712 Using tripeptides from previous cycle as seeds Z: 7 7.247 1.934 0.175 0.682 0.833 0.500 CB 1.322 12 residues pruned to eliminate duplicates Z: 6 3.559 1.108 0.866 0.442 1.000 1.000 N 0.817 6 residues pruned to eliminate duplicates Z: 6 3.913 1.785 0.399 0.237 0.600 0.600 CB 1.585 Z: 6 3.958 1.365 0.505 0.402 1.000 0.600 N 0.956 6 residues pruned to eliminate duplicates Z: 7 7.716 1.807 0.232 0.636 0.833 0.667 C 1.495 7 residues pruned to eliminate duplicates Z: 14 11.303 1.679 0.406 0.608 0.923 0.615 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 7.040 1.450 0.437 0.765 0.778 0.556 CB 1.144 8 residues pruned to eliminate duplicates Z: 13 12.126 1.543 0.404 0.867 0.917 0.833 CB 1.289 13 residues pruned to eliminate duplicates Z: 9 8.181 1.721 0.251 0.741 0.750 0.500 O 1.443 9 residues pruned to eliminate duplicates Z: 9 9.646 1.815 0.523 0.674 0.750 0.750 CB 1.401 9 residues pruned to eliminate duplicates Z: 10 3.155 1.694 0.273 0.162 0.778 0.444 CB 0.947 Z: 11 7.372 1.582 0.478 0.751 0.800 0.700 CB 0.997 21 residues pruned to eliminate duplicates Z: 10 3.717 1.574 -0.125 0.446 0.889 0.444 CB 1.070 Z: 12 12.164 1.794 0.307 0.797 0.909 0.727 CB 1.326 12 residues pruned to eliminate duplicates Z: 12 10.082 1.814 0.382 0.785 0.818 0.636 CB 1.154 12 residues pruned to eliminate duplicates Z: 13 7.833 1.700 0.316 0.671 0.917 0.750 CB 0.942 13 residues pruned to eliminate duplicates Z: 12 9.016 1.787 0.380 0.682 0.727 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 8 8.082 1.924 0.218 0.718 0.714 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 14 10.039 1.756 0.397 0.604 0.846 0.538 CB 1.214 14 residues pruned to eliminate duplicates Z: 11 15.017 1.900 0.397 0.803 1.000 0.700 CB 1.373 17 residues pruned to eliminate duplicates Z: 10 10.266 1.899 0.252 0.625 0.889 0.778 CB 1.440 10 residues pruned to eliminate duplicates Z: 19 7.899 1.599 0.371 0.471 0.778 0.444 CB 1.124 19 residues pruned to eliminate duplicates Z: 8 2.962 1.433 0.184 0.466 0.714 0.286 CB 0.956 8 residues pruned to eliminate duplicates Z: 8 5.077 1.592 0.236 0.495 0.857 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 3.338 1.503 0.202 0.467 0.714 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 6 4.120 1.355 0.994 0.348 0.800 0.200 CB 1.006 Z: 6 3.087 1.493 0.594 0.356 0.600 0.400 CB 1.130 Z: 7 14.334 2.034 0.434 0.757 1.000 0.667 CB 1.597 14 residues pruned to eliminate duplicates Z: 6 3.834 1.349 0.497 0.273 1.000 0.600 N 1.099 4 residues pruned to eliminate duplicates Z: 7 10.043 1.774 0.402 0.776 1.000 0.667 O 1.292 7 residues pruned to eliminate duplicates Z: 7 14.904 1.874 0.552 0.798 1.000 0.833 O 1.612 7 residues pruned to eliminate duplicates Z: 12 7.212 1.733 0.280 0.364 0.818 0.273 N 1.387 12 residues pruned to eliminate duplicates Z: 8 5.605 1.803 0.370 0.523 0.857 0.571 CB 0.978 8 residues pruned to eliminate duplicates Z: 7 11.176 1.811 0.761 0.691 0.833 0.500 N 1.441 7 residues pruned to eliminate duplicates Z: 10 6.483 1.669 0.334 0.411 0.889 0.556 N 1.198 Z: 6 4.661 1.713 0.169 0.499 1.000 0.600 CA 1.042 6 residues pruned to eliminate duplicates Z: 7 11.395 1.906 0.458 0.840 1.000 1.000 CB 1.249 13 residues pruned to eliminate duplicates Z: 6 3.551 1.303 0.471 0.635 1.000 0.600 N 0.730 6 residues pruned to eliminate duplicates Z: 8 9.378 1.695 0.446 0.774 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 4.027 1.417 0.080 0.539 1.000 0.400 CA 1.133 6 residues pruned to eliminate duplicates Z: 12 10.544 1.962 0.323 0.557 0.909 0.636 CB 1.275 12 residues pruned to eliminate duplicates Z: 10 11.600 2.005 0.209 0.592 1.000 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 16 11.349 1.751 0.288 0.490 0.933 0.600 CB 1.406 17 residues pruned to eliminate duplicates Z: 7 6.319 1.363 0.819 0.656 1.000 0.167 CA 0.900 7 residues pruned to eliminate duplicates Z: 12 15.765 1.829 0.474 0.730 1.000 0.818 CB 1.434 16 residues pruned to eliminate duplicates Z: 9 7.747 1.761 0.166 0.832 1.000 0.750 CB 1.002 5 residues pruned to eliminate duplicates Z: 10 9.324 1.625 0.454 0.764 1.000 0.667 N 1.041 9 residues pruned to eliminate duplicates Z: 10 9.166 1.678 0.548 0.698 0.889 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 11 7.140 1.716 0.210 0.602 0.900 0.500 N 1.096 10 residues pruned to eliminate duplicates Z: 8 9.648 1.892 0.192 0.773 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 10 5.471 1.474 0.409 0.478 0.889 0.667 N 1.011 7 residues pruned to eliminate duplicates Z: 8 6.691 1.619 0.479 0.848 1.000 1.000 CB 0.784 8 residues pruned to eliminate duplicates Z: 7 5.425 1.655 0.610 0.553 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 11 2.824 1.232 1.038 0.191 0.600 0.200 C 0.858 4 residues pruned to eliminate duplicates 6 1.096 1.172 1.008 0.296 0.600 0.000 O 0.436 ? Z: 6 4.515 1.749 0.653 0.474 0.600 0.400 N 1.196 Z: 6 6.639 1.832 0.392 0.484 0.800 0.600 N 1.480 6 residues pruned to eliminate duplicates Z: 7 4.809 1.476 0.728 0.500 0.667 0.167 N 1.155 7 residues pruned to eliminate duplicates Z: 9 12.058 1.759 0.480 0.838 1.000 0.750 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 11.207 1.681 0.494 0.799 0.889 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 10 6.839 1.537 0.425 0.700 0.889 0.556 CB 0.976 10 residues pruned to eliminate duplicates Z: 8 10.653 1.720 0.626 0.602 1.000 0.714 N 1.306 8 residues pruned to eliminate duplicates Z: 12 10.993 1.654 0.703 0.549 0.909 0.636 CB 1.234 11 residues pruned to eliminate duplicates Z: 8 9.701 1.696 0.578 0.858 1.000 0.571 CB 1.009 9 residues pruned to eliminate duplicates Z: 6 10.831 1.690 1.010 0.830 1.000 0.800 CB 1.072 Z: 6 3.433 1.485 0.503 0.669 0.800 0.600 CB 0.736 Z: 8 4.749 1.378 0.665 0.715 0.714 0.571 CB 0.902 5 residues pruned to eliminate duplicates Z: 11 10.537 1.723 0.535 0.714 0.900 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 11.665 1.711 0.507 0.721 1.000 0.800 CB 1.171 10 residues pruned to eliminate duplicates Z: 7 10.545 1.708 0.654 0.783 1.000 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 9 5.328 1.796 0.487 0.411 0.750 0.375 N 1.033 8 residues pruned to eliminate duplicates Z: 9 10.372 1.852 0.508 0.846 0.875 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 5.538 1.811 0.447 0.540 0.714 0.571 CB 1.074 8 residues pruned to eliminate duplicates Z: 15 10.861 1.722 0.596 0.648 0.929 0.571 CB 0.991 13 residues pruned to eliminate duplicates Z: 10 12.750 1.790 0.809 0.843 1.000 0.778 CB 0.978 10 residues pruned to eliminate duplicates Z: 11 11.389 1.632 0.397 0.838 1.000 0.900 CB 1.181 11 residues pruned to eliminate duplicates Z: 10 5.908 1.578 0.485 0.372 1.000 0.333 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 5.457 1.624 0.989 0.484 0.800 0.200 CB 0.960 6 residues pruned to eliminate duplicates Z: 12 4.121 1.714 0.684 0.294 0.727 0.455 CB 0.745 12 residues pruned to eliminate duplicates Z: 23 8.679 1.850 0.361 0.391 0.818 0.591 CB 1.008 21 residues pruned to eliminate duplicates Z: 6 4.679 1.731 0.055 0.582 1.000 0.400 CB 1.059 6 residues pruned to eliminate duplicates Z: 13 4.344 1.867 0.200 0.191 0.750 0.333 CB 1.079 13 residues pruned to eliminate duplicates Z: 15 6.248 1.997 0.088 0.313 0.929 0.500 CB 1.017 15 residues pruned to eliminate duplicates Z: 17 7.362 1.895 0.213 0.404 0.812 0.562 CB 1.090 17 residues pruned to eliminate duplicates Z: 15 5.971 1.527 0.374 0.405 0.857 0.429 CB 0.980 15 residues pruned to eliminate duplicates Z: 8 3.869 1.686 0.382 0.437 0.714 0.286 N 0.938 Z: 9 14.689 1.855 0.594 0.828 1.000 0.625 CB 1.323 25 residues pruned to eliminate duplicates Z: 10 13.794 1.868 0.873 0.844 0.889 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 10 11.247 1.772 0.649 0.774 0.889 0.889 CB 1.132 10 residues pruned to eliminate duplicates Z: 15 8.633 1.724 0.385 0.426 0.786 0.571 CB 1.328 15 residues pruned to eliminate duplicates Z: 11 10.610 1.831 0.499 0.666 0.900 0.300 CB 1.165 11 residues pruned to eliminate duplicates Z: 6 4.049 1.790 0.781 0.488 0.600 0.400 CB 0.958 6 residues pruned to eliminate duplicates Z: 9 17.195 1.953 0.898 0.825 1.000 0.750 CB 1.238 10 residues pruned to eliminate duplicates Z: 17 17.258 1.994 0.434 0.697 0.938 0.500 CB 1.344 17 residues pruned to eliminate duplicates Z: 24 13.644 1.953 0.425 0.504 0.783 0.391 CB 1.301 22 residues pruned to eliminate duplicates Z: 20 16.532 1.983 0.490 0.786 0.895 0.526 CB 1.116 20 residues pruned to eliminate duplicates Z: 13 10.210 1.939 0.551 0.503 0.750 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 26 20.573 2.063 0.287 0.644 0.960 0.560 CB 1.410 20 residues pruned to eliminate duplicates Z: 15 15.779 2.028 0.374 0.799 0.929 0.786 CB 1.255 15 residues pruned to eliminate duplicates Z: 27 18.843 2.038 0.346 0.595 0.923 0.538 CB 1.332 27 residues pruned to eliminate duplicates Z: 17 16.612 1.939 0.488 0.704 1.000 0.500 CB 1.195 19 residues pruned to eliminate duplicates Z: 14 16.451 2.013 0.648 0.789 0.846 0.615 CB 1.261 14 residues pruned to eliminate duplicates Z: 22 17.412 2.043 0.449 0.617 0.857 0.381 CB 1.340 22 residues pruned to eliminate duplicates Z: 19 14.465 1.985 0.211 0.745 0.944 0.500 CB 1.206 19 residues pruned to eliminate duplicates Z: 25 14.840 1.931 0.450 0.560 0.833 0.500 CB 1.226 25 residues pruned to eliminate duplicates Z: 30 17.029 1.902 0.434 0.541 0.897 0.586 CB 1.243 38 residues pruned to eliminate duplicates Z: 12 8.586 1.948 -0.001 0.619 0.909 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 22 15.897 1.997 0.337 0.595 0.952 0.476 CB 1.246 22 residues pruned to eliminate duplicates Z: 23 17.127 1.927 0.491 0.567 0.909 0.500 CB 1.309 19 residues pruned to eliminate duplicates Z: 7 4.766 1.681 -0.038 0.689 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 9.211 1.935 0.421 0.548 0.750 0.500 N 1.506 9 residues pruned to eliminate duplicates Z: 30 20.726 1.951 0.352 0.568 0.931 0.483 CB 1.468 30 residues pruned to eliminate duplicates Z: 6 4.708 1.873 0.888 0.127 0.800 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 10 8.709 1.916 0.233 0.392 0.889 0.667 CB 1.549 10 residues pruned to eliminate duplicates Z: 7 5.541 1.891 0.127 0.330 1.000 0.333 CB 1.279 7 residues pruned to eliminate duplicates Z: 7 3.934 1.671 0.018 0.498 0.833 0.500 CB 1.135 6 residues pruned to eliminate duplicates Z: 6 3.786 1.775 0.285 0.744 0.800 0.400 CB 0.746 6 residues pruned to eliminate duplicates Z: 11 5.614 1.632 0.555 0.359 0.700 0.200 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 5.453 1.603 0.518 0.527 0.625 0.375 N 1.235 9 residues pruned to eliminate duplicates Z: 8 4.264 1.737 0.397 0.390 0.571 0.286 CB 1.305 9 residues pruned to eliminate duplicates Z: 12 13.240 1.887 0.550 0.732 0.909 0.727 CB 1.219 21 residues pruned to eliminate duplicates Z: 7 10.998 2.059 0.550 0.760 0.833 0.167 CB 1.340 7 residues pruned to eliminate duplicates Z: 12 13.408 1.915 0.512 0.586 0.909 0.455 CB 1.413 11 residues pruned to eliminate duplicates Z: 10 13.321 1.988 0.591 0.660 0.889 0.222 O 1.362 10 residues pruned to eliminate duplicates Z: 6 7.587 1.875 0.719 0.547 1.000 0.400 N 1.005 6 residues pruned to eliminate duplicates Z: 17 11.883 1.759 0.580 0.449 0.875 0.250 N 1.287 17 residues pruned to eliminate duplicates Z: 11 11.011 1.997 0.424 0.558 0.800 0.400 CB 1.446 11 residues pruned to eliminate duplicates Z: 10 5.569 1.782 0.421 0.722 0.556 0.222 CB 1.079 10 residues pruned to eliminate duplicates Z: 9 6.729 1.934 0.636 0.777 0.500 0.250 N 1.178 9 residues pruned to eliminate duplicates Z: 21 10.497 1.832 0.580 0.612 0.600 0.350 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 11.245 1.881 0.695 0.724 0.727 0.273 N 1.195 14 residues pruned to eliminate duplicates Z: 7 7.754 1.838 0.421 0.674 0.833 0.333 CB 1.238 7 residues pruned to eliminate duplicates Z: 10 8.108 1.753 0.524 0.641 0.778 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 19 4.560 1.570 0.431 0.263 0.778 0.333 CB 0.805 19 residues pruned to eliminate duplicates Z: 8 2.565 1.672 -0.016 0.334 0.857 0.286 CB 0.824 Z: 6 5.446 1.913 0.185 0.851 1.000 1.000 CB 0.795 6 residues pruned to eliminate duplicates Z: 12 3.532 1.730 0.194 0.291 0.636 0.455 N 1.024 Z: 8 9.288 1.746 0.614 0.736 0.857 0.571 N 1.175 9 residues pruned to eliminate duplicates Z: 6 12.695 2.024 0.464 0.769 1.000 0.800 N 1.511 8 residues pruned to eliminate duplicates Z: 8 11.233 1.903 0.389 0.732 1.000 0.714 N 1.304 8 residues pruned to eliminate duplicates Z: 8 7.139 1.701 0.356 0.482 1.000 0.571 CB 1.191 5 residues pruned to eliminate duplicates Z: 8 12.721 1.883 0.531 0.780 1.000 0.714 N 1.303 9 residues pruned to eliminate duplicates Z: 9 7.087 1.654 0.693 0.789 0.750 0.625 N 0.926 9 residues pruned to eliminate duplicates Z: 8 7.694 1.807 0.718 0.836 0.857 0.714 CB 0.818 13 residues pruned to eliminate duplicates Z: 7 5.198 1.724 0.256 0.437 0.833 0.500 O 1.255 6 residues pruned to eliminate duplicates Z: 8 15.149 1.724 1.243 0.858 1.000 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 7 10.775 1.716 1.085 0.790 0.833 0.500 CB 1.144 7 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 12 D: 6 E: 8 F: 6 G: 7 H: 7 I: 9 J: 9 K: 16 L: 10 M: 6 N: 6 O: 9 P: 7 Q: 12 R: 12 S: 16 T: 6 U: 9 V: 6 W: 15 X: 16 Y: 9 Z: 28 Z: 10 Z: 18 Z: 11 Z: 9 CC for partial structure against native data = 15.46 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.483, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3098 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 689 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.140 1.872 0.309 0.514 0.600 0.400 CA 1.542 B: 9 10.231 1.819 0.470 0.633 0.875 0.500 CB 1.365 C: 9 5.340 1.756 0.545 0.438 0.750 0.375 CB 0.989 D: 8 5.122 1.740 0.331 0.613 0.714 0.571 CB 1.052 8 residues pruned to eliminate duplicates E: 7 10.699 2.055 0.200 0.606 1.000 0.833 CB 1.601 F: 7 5.162 1.830 0.443 0.555 0.667 0.500 N 1.134 G: 7 12.835 1.949 0.544 0.803 0.833 0.500 CB 1.603 H: 14 7.100 2.017 -0.032 0.418 1.000 0.538 CB 1.099 I: 23 13.420 1.909 0.509 0.600 0.727 0.455 CB 1.242 J: 6 4.551 1.690 0.463 0.298 0.800 0.800 CB 1.290 K: 9 13.996 1.943 0.288 0.826 1.000 0.625 CB 1.490 9 residues pruned to eliminate duplicates L: 10 5.505 1.732 0.095 0.391 0.778 0.333 N 1.395 M: 12 12.131 1.805 0.298 0.844 0.909 0.818 CB 1.277 N: 12 14.271 1.883 0.443 0.864 0.909 0.909 CB 1.277 12 residues pruned to eliminate duplicates O: 8 4.105 1.816 0.085 0.321 0.857 0.571 CB 1.119 P: 8 6.952 1.854 0.182 0.447 1.000 0.714 CB 1.266 9 residues pruned to eliminate duplicates Q: 11 12.727 1.856 0.345 0.651 0.900 0.600 N 1.556 7 residues pruned to eliminate duplicates R: 10 6.697 1.891 0.116 0.445 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates S: 7 4.625 1.474 0.367 0.797 0.833 0.833 CB 0.867 T: 6 6.609 1.860 0.618 0.597 0.800 0.600 N 1.119 6 1.152 1.792 -0.329 0.465 0.800 0.800 CB 0.555 ? U: 6 2.408 1.435 -0.069 0.400 0.800 0.400 CB 1.120 V: 6 2.206 1.624 0.601 0.387 0.600 0.400 CB 0.713 W: 7 10.685 1.922 0.810 0.658 0.833 0.833 CA 1.299 9 residues pruned to eliminate duplicates X: 6 11.863 1.977 0.701 0.802 0.800 0.800 N 1.515 6 residues pruned to eliminate duplicates Y: 16 17.565 2.025 0.452 0.726 0.867 0.667 CB 1.452 21 residues pruned to eliminate duplicates Z: 6 4.182 1.712 0.632 0.836 1.000 0.600 O 0.501 6 residues pruned to eliminate duplicates Z: 8 4.893 1.813 -0.261 0.723 0.857 0.857 CB 1.318 Z: 10 12.714 1.989 0.393 0.810 0.889 0.889 CB 1.314 10 residues pruned to eliminate duplicates Z: 15 11.530 1.813 0.640 0.705 0.714 0.357 CB 1.204 Z: 7 11.309 1.883 0.166 0.802 1.000 0.500 N 1.615 6 residues pruned to eliminate duplicates Z: 6 2.672 1.475 0.331 0.296 0.600 0.400 C 1.274 Z: 6 3.101 1.521 0.080 0.796 1.000 0.400 CB 0.651 Z: 6 4.298 1.736 -0.031 0.590 0.800 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 9 8.372 1.593 0.688 0.685 0.750 0.500 CB 1.238 Z: 10 6.291 1.599 0.231 0.483 0.889 0.444 N 1.219 10 residues pruned to eliminate duplicates Z: 6 4.361 1.419 0.797 0.849 0.800 0.800 CB 0.709 Z: 6 4.014 1.735 0.161 0.473 0.800 0.800 CB 1.145 Z: 8 7.280 1.649 0.265 0.784 0.857 0.714 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 10.935 2.153 0.184 0.808 1.000 1.000 CB 1.467 6 residues pruned to eliminate duplicates Z: 8 5.090 1.620 0.805 0.378 0.714 0.286 N 1.049 Z: 7 3.032 1.662 -0.051 0.248 0.833 0.833 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 5.318 1.636 0.133 0.674 1.000 0.800 CB 1.092 Z: 14 11.295 1.595 0.504 0.723 0.923 0.692 CB 1.156 12 residues pruned to eliminate duplicates Z: 8 3.803 1.409 0.809 0.269 0.714 0.286 N 1.026 Z: 8 9.883 1.840 0.500 0.751 0.857 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 7 7.614 1.801 0.575 0.730 0.667 0.500 CB 1.336 Z: 13 4.401 1.567 0.229 0.322 0.833 0.500 CB 0.963 Z: 9 2.117 1.689 0.205 0.399 0.500 0.500 CB 0.819 Z: 12 16.841 1.846 0.974 0.832 0.818 0.545 CB 1.279 13 residues pruned to eliminate duplicates Z: 10 10.143 1.710 0.286 0.712 1.000 0.333 CB 1.268 10 residues pruned to eliminate duplicates Z: 7 2.639 1.580 0.283 0.819 0.833 0.833 CB 0.484 Z: 10 6.534 1.446 0.253 0.736 1.000 0.556 N 0.973 10 residues pruned to eliminate duplicates Z: 15 10.278 1.869 0.149 0.515 0.929 0.643 CB 1.357 15 residues pruned to eliminate duplicates Z: 11 13.091 1.951 0.334 0.838 0.900 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 5.595 1.726 0.023 0.595 0.778 0.667 CB 1.240 10 residues pruned to eliminate duplicates Z: 9 11.700 1.858 0.565 0.834 0.875 0.875 CB 1.219 Z: 24 6.347 1.819 0.290 0.195 0.870 0.435 CB 0.934 14 residues pruned to eliminate duplicates Z: 6 5.399 1.688 0.159 0.477 1.000 0.800 CB 1.264 6 residues pruned to eliminate duplicates Z: 9 9.548 1.873 0.554 0.447 0.875 0.625 CB 1.399 7 residues pruned to eliminate duplicates Z: 7 2.561 1.517 0.065 0.371 0.667 0.500 O 1.115 Z: 7 3.467 1.786 -0.204 0.704 0.833 0.500 CB 0.992 Z: 6 7.518 1.765 0.564 0.668 0.800 0.600 N 1.303 Z: 13 13.489 1.789 0.326 0.799 1.000 0.750 CB 1.264 13 residues pruned to eliminate duplicates Z: 14 6.200 1.912 -0.112 0.374 0.923 0.385 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 8.998 1.699 0.300 0.714 0.818 0.636 CB 1.237 10 residues pruned to eliminate duplicates Z: 6 4.432 1.335 0.639 0.626 0.800 0.800 O 1.005 Z: 10 8.503 1.621 0.338 0.709 1.000 0.444 CB 1.082 4 residues pruned to eliminate duplicates Z: 8 10.384 1.652 0.399 0.891 1.000 1.000 CB 1.221 Z: 10 11.743 1.885 0.350 0.819 1.000 0.778 CB 1.166 10 residues pruned to eliminate duplicates Z: 9 13.993 1.803 1.056 0.795 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 4.382 1.694 0.435 0.412 0.556 0.556 CB 1.186 Z: 6 4.821 1.825 0.153 0.787 0.800 0.800 CB 0.995 Z: 8 9.587 1.782 0.569 0.627 0.857 0.571 CB 1.342 8 residues pruned to eliminate duplicates Z: 13 12.190 1.744 0.480 0.717 0.833 0.583 N 1.344 8 residues pruned to eliminate duplicates Z: 10 10.119 1.775 0.193 0.704 1.000 0.667 CB 1.322 Z: 10 9.982 1.909 0.230 0.494 0.889 0.667 N 1.604 10 residues pruned to eliminate duplicates Z: 6 8.617 1.727 0.324 0.665 1.000 0.800 CA 1.447 Z: 12 12.458 1.840 0.219 0.863 1.000 0.818 CB 1.228 12 residues pruned to eliminate duplicates Z: 7 11.109 1.694 0.555 0.771 1.000 0.500 N 1.354 6 residues pruned to eliminate duplicates Z: 12 9.153 1.770 0.283 0.745 0.818 0.545 CB 1.193 12 residues pruned to eliminate duplicates Z: 14 21.176 2.064 0.705 0.868 0.923 0.769 CB 1.321 15 residues pruned to eliminate duplicates Z: 10 3.855 1.681 -0.054 0.554 0.889 0.556 CB 0.863 Z: 13 14.458 1.751 0.613 0.854 1.000 0.917 CB 1.092 12 residues pruned to eliminate duplicates Z: 7 6.332 1.639 0.445 0.813 0.667 0.500 O 1.247 7 residues pruned to eliminate duplicates Z: 28 18.645 1.997 0.281 0.550 0.889 0.444 CB 1.502 16 residues pruned to eliminate duplicates Z: 8 4.795 1.745 0.192 0.301 0.857 0.571 CB 1.270 8 residues pruned to eliminate duplicates Z: 28 20.256 1.889 0.563 0.573 0.889 0.481 CB 1.384 37 residues pruned to eliminate duplicates Z: 9 3.636 1.566 0.283 0.347 0.750 0.375 CB 1.007 9 residues pruned to eliminate duplicates Z: 10 7.375 1.638 0.392 0.664 0.889 0.556 N 1.042 Z: 6 2.961 1.179 0.234 0.787 1.000 0.800 O 0.708 Z: 7 7.673 1.701 0.609 0.786 0.833 0.667 N 1.068 Z: 9 4.233 1.548 0.642 0.246 0.625 0.375 O 1.264 Z: 12 12.291 1.755 0.556 0.733 0.818 0.636 N 1.345 12 residues pruned to eliminate duplicates Z: 12 12.487 1.726 0.288 0.818 0.909 0.636 CB 1.413 12 residues pruned to eliminate duplicates Z: 6 2.734 1.467 -0.127 0.398 1.000 0.800 N 1.062 Z: 16 10.809 1.639 0.759 0.427 0.800 0.333 CB 1.306 16 residues pruned to eliminate duplicates Z: 6 8.012 1.875 -0.064 0.769 1.000 0.800 CB 1.610 6 residues pruned to eliminate duplicates Z: 10 4.473 1.873 0.012 0.316 0.889 0.556 CB 1.085 10 residues pruned to eliminate duplicates Z: 6 2.910 1.543 0.290 0.324 0.800 0.600 N 0.992 Z: 6 4.489 1.821 0.110 0.764 0.800 0.600 CB 0.982 6 residues pruned to eliminate duplicates Z: 9 5.094 1.708 0.428 0.826 1.000 0.875 CB 0.557 Z: 6 4.897 1.548 -0.060 0.638 1.000 0.800 O 1.322 Z: 7 3.209 1.614 0.274 0.423 0.667 0.500 CB 1.035 10 residues pruned to eliminate duplicates Z: 7 11.351 2.104 0.131 0.714 1.000 0.500 N 1.604 7 residues pruned to eliminate duplicates Z: 6 7.545 1.807 0.823 0.799 0.800 0.800 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 4.733 1.778 -0.129 0.736 1.000 0.600 CB 1.106 Z: 6 2.866 1.297 -0.169 0.788 1.000 0.800 CB 0.923 Z: 6 2.461 1.491 0.844 0.448 0.600 0.600 CB 0.704 Z: 10 4.937 1.632 0.694 0.252 0.667 0.222 N 1.188 Z: 6 2.538 1.496 0.210 0.282 0.800 0.400 CB 1.002 Z: 9 6.796 1.826 0.021 0.798 0.875 0.625 CB 1.135 9 residues pruned to eliminate duplicates 8 1.980 1.458 0.150 0.365 0.571 0.286 CB 0.904 ? Z: 9 9.808 1.894 0.120 0.852 1.000 1.000 CB 1.209 Z: 15 4.472 1.655 0.458 0.247 0.643 0.286 CB 1.031 14 residues pruned to eliminate duplicates Z: 7 5.126 1.714 -0.125 0.625 1.000 0.667 CB 1.240 7 residues pruned to eliminate duplicates Z: 9 6.914 1.793 0.177 0.543 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 7 3.664 1.178 0.570 0.746 1.000 0.833 CB 0.649 Z: 11 5.104 1.558 0.346 0.411 0.800 0.400 N 1.056 Z: 10 3.580 1.551 0.499 0.391 0.667 0.444 N 0.865 10 residues pruned to eliminate duplicates Z: 7 2.170 0.938 0.708 0.503 0.833 0.500 C 0.661 Z: 6 2.669 1.473 0.401 0.286 0.600 0.400 O 1.227 6 residues pruned to eliminate duplicates Z: 9 4.156 1.472 0.641 0.323 0.750 0.625 N 0.985 Z: 18 5.641 1.798 0.152 0.266 0.882 0.471 CB 0.977 18 residues pruned to eliminate duplicates Z: 10 5.471 1.493 0.112 0.548 1.000 0.889 CB 1.048 10 residues pruned to eliminate duplicates Z: 12 11.188 1.672 0.498 0.755 0.909 0.727 N 1.181 9 residues pruned to eliminate duplicates Z: 6 3.312 1.364 0.491 0.727 0.600 0.600 N 0.989 7 1.119 1.454 0.614 0.264 0.500 0.333 N 0.510 ? Z: 7 2.403 1.472 0.820 0.236 0.667 0.333 N 0.747 6 1.624 1.479 0.146 0.111 1.000 0.200 CB 0.701 ? Z: 8 2.988 1.773 0.193 0.348 0.714 0.571 CB 0.882 Z: 9 10.223 1.754 0.591 0.579 0.875 0.625 CB 1.371 10 residues pruned to eliminate duplicates Z: 9 3.928 1.706 0.016 0.848 0.875 0.875 CB 0.679 9 residues pruned to eliminate duplicates Z: 15 5.896 1.684 0.255 0.425 0.714 0.500 CB 1.129 5 residues pruned to eliminate duplicates Z: 7 8.083 1.583 0.507 0.788 1.000 0.833 CB 1.074 6 residues pruned to eliminate duplicates Z: 6 6.011 1.863 0.454 0.466 0.800 0.600 CB 1.284 6 1.455 1.287 0.337 0.370 0.600 0.400 CB 0.725 ? Z: 7 2.268 1.517 0.239 0.250 0.667 0.333 CB 0.985 Z: 9 6.311 1.700 0.018 0.623 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 10 9.206 1.768 0.351 0.796 0.889 0.889 CB 1.115 10 residues pruned to eliminate duplicates Z: 8 6.175 1.829 0.093 0.523 0.857 0.429 CB 1.331 8 residues pruned to eliminate duplicates Z: 8 4.786 1.239 0.873 0.599 0.714 0.286 O 0.993 Z: 13 4.912 1.616 0.294 0.503 0.833 0.500 CB 0.811 11 residues pruned to eliminate duplicates Z: 6 2.492 1.567 -0.081 0.634 1.000 0.400 CB 0.682 6 residues pruned to eliminate duplicates 7 1.949 1.588 0.507 0.227 0.500 0.333 CB 0.915 ? Z: 7 2.966 1.209 0.640 0.341 0.667 0.167 N 1.089 Z: 6 4.341 1.544 0.385 0.360 0.800 0.400 O 1.320 Z: 11 5.213 1.648 0.261 0.439 0.700 0.500 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 3.621 1.218 0.606 0.634 1.000 0.400 O 0.730 Z: 10 5.007 1.670 0.076 0.506 0.889 0.444 CB 1.039 Z: 6 5.569 1.548 0.473 0.606 1.000 0.400 N 0.987 Z: 6 3.178 1.368 0.120 0.432 1.000 0.800 C 0.996 Z: 10 5.383 1.688 0.146 0.627 0.889 0.667 CB 0.926 Z: 11 7.504 1.498 0.287 0.601 0.900 0.200 CB 1.242 11 residues pruned to eliminate duplicates 7 1.066 1.249 0.157 0.224 0.500 0.333 CB 0.832 ? Z: 6 3.272 1.595 0.057 0.468 1.000 0.600 CB 0.897 Z: 11 11.105 1.851 0.402 0.816 0.800 0.800 CB 1.285 11 residues pruned to eliminate duplicates Z: 6 5.812 1.692 0.533 0.849 1.000 0.800 N 0.743 Z: 10 10.902 1.780 0.316 0.688 1.000 0.778 CB 1.305 10 residues pruned to eliminate duplicates Z: 8 4.857 1.704 0.019 0.729 0.857 0.714 CB 1.004 Z: 7 3.115 1.445 0.189 0.427 0.667 0.667 CB 1.198 Z: 14 7.014 1.652 0.126 0.433 0.846 0.538 CB 1.324 12 residues pruned to eliminate duplicates Z: 6 2.484 1.387 -0.133 0.551 0.800 0.600 O 1.098 4 residues pruned to eliminate duplicates Z: 19 5.759 1.634 0.779 0.224 0.722 0.389 CB 0.892 7 residues pruned to eliminate duplicates Z: 8 3.679 1.582 0.598 0.194 0.714 0.571 N 1.110 Z: 8 5.437 1.789 -0.022 0.555 0.857 0.571 CA 1.299 8 residues pruned to eliminate duplicates Z: 7 4.373 1.396 0.434 0.692 0.667 0.500 N 1.122 7 residues pruned to eliminate duplicates Z: 8 2.147 1.378 -0.154 0.356 0.857 0.286 N 0.949 8 residues pruned to eliminate duplicates Z: 8 4.938 1.584 0.151 0.734 0.857 0.714 CB 0.968 Z: 10 3.356 1.479 0.484 0.274 0.556 0.222 CB 1.185 6 1.816 1.230 0.505 0.301 0.600 0.400 N 0.912 ? 8 1.824 1.249 -0.001 0.230 0.857 0.714 CB 0.884 ? Z: 7 3.721 1.704 0.137 0.523 0.833 0.667 CB 0.920 6 residues pruned to eliminate duplicates Z: 7 8.514 1.907 0.098 0.688 1.000 0.667 CB 1.399 5 residues pruned to eliminate duplicates Z: 10 5.692 1.524 0.369 0.412 0.778 0.667 O 1.282 Z: 11 4.172 1.398 0.928 0.277 0.800 0.500 CB 0.787 Z: 15 5.670 1.534 0.295 0.298 1.000 0.286 CB 0.956 Z: 8 3.491 1.733 -0.033 0.270 0.857 0.286 CB 1.194 Z: 6 2.746 1.182 0.226 0.453 1.000 0.800 N 0.889 Z: 10 2.570 1.593 0.288 0.219 0.556 0.222 CB 1.045 10 residues pruned to eliminate duplicates Z: 7 4.063 1.454 0.624 0.528 0.667 0.500 CB 1.026 Z: 15 3.480 1.390 0.245 0.288 0.786 0.214 CB 0.868 12 residues pruned to eliminate duplicates Z: 6 3.936 1.627 0.399 0.629 0.800 0.600 O 0.856 5 residues pruned to eliminate duplicates Z: 13 12.922 1.851 0.762 0.717 0.833 0.500 CB 1.128 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 16.394 1.878 0.425 0.844 1.000 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 13 14.865 1.808 0.595 0.832 0.917 0.750 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 9.870 1.713 0.382 0.760 0.833 0.667 CB 1.146 13 residues pruned to eliminate duplicates Z: 14 11.279 1.783 0.450 0.591 0.846 0.538 CB 1.310 15 residues pruned to eliminate duplicates Z: 13 14.588 1.789 0.542 0.696 1.000 0.667 CB 1.276 13 residues pruned to eliminate duplicates Z: 13 9.173 1.869 0.346 0.618 0.833 0.500 CB 1.130 13 residues pruned to eliminate duplicates Z: 13 13.497 1.826 0.463 0.716 1.000 0.667 N 1.200 11 residues pruned to eliminate duplicates Z: 12 16.304 1.891 0.604 0.824 1.000 0.636 CB 1.224 12 residues pruned to eliminate duplicates Z: 12 13.720 1.935 0.343 0.823 1.000 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 12 15.217 1.914 0.468 0.824 0.909 0.545 N 1.357 13 residues pruned to eliminate duplicates Z: 8 7.985 1.697 0.377 0.693 1.000 0.429 CB 1.083 8 residues pruned to eliminate duplicates Z: 11 6.769 1.628 0.250 0.567 0.800 0.200 CB 1.232 12 residues pruned to eliminate duplicates Z: 8 6.626 1.618 0.231 0.711 0.857 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 9 7.296 1.765 0.243 0.596 0.750 0.500 CB 1.430 9 residues pruned to eliminate duplicates Z: 11 7.444 1.597 0.338 0.602 1.000 0.600 CB 1.000 11 residues pruned to eliminate duplicates Z: 7 10.429 1.811 0.348 0.746 1.000 0.500 CB 1.400 7 residues pruned to eliminate duplicates Z: 12 5.872 1.746 0.064 0.407 0.727 0.455 CB 1.445 10 residues pruned to eliminate duplicates Z: 7 4.325 1.485 0.425 0.284 0.833 0.500 CA 1.279 6 residues pruned to eliminate duplicates Z: 7 4.082 1.196 0.435 0.505 1.000 0.833 N 0.967 7 residues pruned to eliminate duplicates Z: 15 13.367 1.929 0.283 0.619 0.857 0.786 CB 1.505 16 residues pruned to eliminate duplicates Z: 14 10.091 1.818 0.459 0.500 0.769 0.538 CB 1.372 13 residues pruned to eliminate duplicates Z: 12 9.759 1.888 0.205 0.606 0.818 0.455 CB 1.428 12 residues pruned to eliminate duplicates Z: 13 10.656 1.825 0.200 0.580 0.833 0.500 CB 1.562 13 residues pruned to eliminate duplicates Z: 10 7.608 1.768 0.137 0.536 0.778 0.556 CB 1.564 10 residues pruned to eliminate duplicates Z: 14 10.070 1.802 0.304 0.543 0.846 0.462 CB 1.348 14 residues pruned to eliminate duplicates Z: 14 10.621 1.793 0.282 0.577 0.769 0.538 CB 1.548 14 residues pruned to eliminate duplicates Z: 15 8.099 1.749 0.308 0.399 0.786 0.357 CB 1.339 15 residues pruned to eliminate duplicates Z: 13 11.230 1.782 0.420 0.654 0.833 0.667 N 1.332 13 residues pruned to eliminate duplicates Z: 14 10.788 1.856 0.369 0.560 0.769 0.462 CB 1.445 14 residues pruned to eliminate duplicates Z: 15 11.243 1.824 0.322 0.486 0.857 0.500 CB 1.474 15 residues pruned to eliminate duplicates Z: 19 9.884 1.738 0.416 0.439 0.778 0.389 CB 1.296 19 residues pruned to eliminate duplicates Z: 14 7.384 1.688 0.443 0.230 0.923 0.385 N 1.247 14 residues pruned to eliminate duplicates 6 1.813 1.451 -0.041 0.380 0.800 0.200 CB 0.827 ? Z: 12 6.486 1.530 0.220 0.466 0.909 0.273 CB 1.193 Z: 6 5.147 1.415 0.330 0.630 1.000 0.400 CA 1.083 Z: 6 3.476 1.515 0.606 0.347 1.000 0.600 CB 0.754 Z: 6 2.921 1.301 0.692 0.385 0.800 0.400 N 0.838 6 residues pruned to eliminate duplicates Z: 10 7.618 1.746 0.289 0.497 0.778 0.556 CB 1.455 15 residues pruned to eliminate duplicates Z: 6 3.289 1.472 0.336 0.253 0.800 0.400 N 1.241 6 residues pruned to eliminate duplicates Z: 10 7.947 1.755 0.280 0.459 0.889 0.444 CB 1.383 10 residues pruned to eliminate duplicates Z: 7 8.800 1.849 0.489 0.619 0.833 0.333 O 1.400 8 residues pruned to eliminate duplicates Z: 7 13.398 1.895 0.515 0.770 1.000 0.500 O 1.500 7 residues pruned to eliminate duplicates Z: 6 16.742 1.995 0.611 0.820 1.000 0.400 N 1.765 7 residues pruned to eliminate duplicates Z: 7 14.019 1.858 0.523 0.730 1.000 0.667 CB 1.644 6 residues pruned to eliminate duplicates Z: 7 17.798 1.881 0.809 0.820 1.000 0.500 CB 1.617 7 residues pruned to eliminate duplicates 6 1.525 1.314 0.058 0.323 1.000 0.200 CB 0.596 ? Z: 6 6.543 1.501 0.671 0.703 1.000 0.000 CB 0.970 Z: 9 7.760 1.857 0.207 0.676 0.875 0.375 CB 1.190 10 residues pruned to eliminate duplicates Z: 10 5.627 1.827 0.024 0.590 0.778 0.556 CB 1.182 11 residues pruned to eliminate duplicates Z: 11 6.524 1.648 0.251 0.679 0.900 0.500 N 0.943 11 residues pruned to eliminate duplicates Z: 6 2.092 1.682 -0.003 0.496 0.800 0.600 CB 0.700 6 residues pruned to eliminate duplicates Z: 6 3.670 1.744 0.420 0.424 0.600 0.400 N 1.196 6 residues pruned to eliminate duplicates Z: 14 5.971 1.654 0.463 0.345 0.692 0.385 CB 1.171 10 residues pruned to eliminate duplicates Z: 6 4.767 1.551 0.462 0.672 1.000 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 11 6.507 1.737 0.432 0.396 0.800 0.700 CB 1.155 9 residues pruned to eliminate duplicates Z: 6 5.349 1.639 0.134 0.811 1.000 0.800 CB 0.981 6 residues pruned to eliminate duplicates Z: 11 4.335 1.635 0.120 0.315 0.800 0.300 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 2.049 1.244 0.447 0.484 0.500 0.333 N 0.945 7 residues pruned to eliminate duplicates Z: 7 4.448 1.823 0.510 0.132 0.833 0.500 CB 1.251 7 residues pruned to eliminate duplicates Z: 8 3.952 1.825 0.248 0.194 0.714 0.429 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 3.762 1.815 0.551 0.161 0.571 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 9 4.454 1.729 0.092 0.356 1.000 0.375 CB 0.974 Z: 6 7.422 2.026 -0.050 0.489 1.000 0.400 CB 1.743 6 residues pruned to eliminate duplicates Z: 6 7.353 1.947 0.263 0.569 0.800 0.800 CB 1.563 6 residues pruned to eliminate duplicates Z: 9 6.382 1.348 0.953 0.621 0.875 0.375 CB 0.874 9 residues pruned to eliminate duplicates Z: 8 8.473 1.722 0.583 0.688 0.714 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 7 8.966 1.842 0.354 0.646 0.833 0.833 CB 1.538 7 residues pruned to eliminate duplicates Z: 8 8.757 1.680 0.786 0.563 0.857 0.429 CB 1.211 6 residues pruned to eliminate duplicates Z: 9 16.139 1.783 0.708 0.802 1.000 0.875 CB 1.440 16 residues pruned to eliminate duplicates Z: 9 14.232 1.752 0.628 0.819 1.000 0.625 CB 1.338 10 residues pruned to eliminate duplicates Z: 9 14.141 1.735 0.608 0.821 1.000 0.625 N 1.357 9 residues pruned to eliminate duplicates Z: 7 14.638 1.789 0.687 0.860 1.000 0.833 CB 1.456 12 residues pruned to eliminate duplicates Z: 8 7.122 1.627 0.789 0.664 0.714 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 5.361 1.907 0.495 0.721 0.600 0.600 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 8.175 1.805 0.731 0.544 0.857 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 8 5.532 1.927 0.373 0.381 0.714 0.143 CB 1.255 8 residues pruned to eliminate duplicates Z: 7 8.522 1.813 0.441 0.460 1.000 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 10 7.552 1.789 0.479 0.407 0.778 0.333 CB 1.349 10 residues pruned to eliminate duplicates Z: 10 8.151 1.763 0.926 0.755 0.778 0.556 CB 0.820 10 residues pruned to eliminate duplicates Z: 10 9.264 1.657 0.454 0.718 0.889 0.556 CB 1.184 16 residues pruned to eliminate duplicates Z: 9 11.340 1.912 0.520 0.855 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 14 10.767 1.792 0.515 0.652 0.846 0.538 CB 1.128 13 residues pruned to eliminate duplicates Z: 10 13.576 1.738 0.554 0.868 1.000 0.778 CB 1.225 10 residues pruned to eliminate duplicates Z: 11 12.491 1.745 0.723 0.783 0.800 0.400 N 1.280 13 residues pruned to eliminate duplicates Z: 11 14.391 1.772 0.668 0.843 1.000 0.800 CB 1.147 12 residues pruned to eliminate duplicates Z: 6 3.049 1.592 0.032 0.404 1.000 0.400 CB 0.917 6 residues pruned to eliminate duplicates Z: 24 8.729 1.787 0.186 0.459 0.870 0.652 CB 1.030 24 residues pruned to eliminate duplicates 8 1.975 1.503 0.424 0.225 0.714 0.429 CB 0.674 ? Z: 9 4.619 1.552 0.391 0.575 0.625 0.375 N 1.126 9 residues pruned to eliminate duplicates Z: 10 8.834 1.782 0.402 0.661 0.889 0.333 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 11.625 1.883 0.582 0.640 0.889 0.556 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 13.518 1.907 0.494 0.793 0.875 0.625 CB 1.482 10 residues pruned to eliminate duplicates Z: 10 17.898 1.867 0.906 0.857 1.000 0.667 CB 1.235 9 residues pruned to eliminate duplicates Z: 16 19.604 2.086 0.496 0.757 0.933 0.533 CB 1.382 16 residues pruned to eliminate duplicates Z: 11 11.871 1.950 0.612 0.571 0.900 0.400 N 1.239 11 residues pruned to eliminate duplicates Z: 9 11.655 2.000 0.179 0.617 1.000 0.375 CB 1.563 9 residues pruned to eliminate duplicates Z: 22 17.231 2.061 0.364 0.667 0.810 0.619 CB 1.416 22 residues pruned to eliminate duplicates Z: 26 19.138 1.989 0.423 0.592 0.880 0.520 CB 1.407 24 residues pruned to eliminate duplicates Z: 17 17.653 2.066 0.335 0.716 0.875 0.562 CB 1.503 21 residues pruned to eliminate duplicates Z: 17 20.015 1.899 0.447 0.749 0.938 0.625 CB 1.555 17 residues pruned to eliminate duplicates Z: 20 13.521 1.958 0.387 0.603 0.789 0.474 CB 1.312 20 residues pruned to eliminate duplicates Z: 26 14.283 1.946 0.469 0.538 0.760 0.320 CB 1.267 26 residues pruned to eliminate duplicates Z: 34 17.147 1.939 0.313 0.561 0.818 0.394 CB 1.351 33 residues pruned to eliminate duplicates Z: 16 22.571 2.055 0.698 0.745 0.933 0.467 CB 1.438 16 residues pruned to eliminate duplicates Z: 22 19.980 2.098 0.444 0.611 0.857 0.476 CB 1.511 22 residues pruned to eliminate duplicates Z: 23 18.338 2.054 0.349 0.612 0.864 0.455 CB 1.469 23 residues pruned to eliminate duplicates Z: 25 21.451 2.067 0.491 0.574 0.875 0.500 CB 1.512 29 residues pruned to eliminate duplicates Z: 22 18.830 2.109 0.284 0.655 0.857 0.476 CB 1.532 22 residues pruned to eliminate duplicates Z: 21 20.351 2.163 0.336 0.608 0.900 0.500 CB 1.579 21 residues pruned to eliminate duplicates Z: 6 5.232 2.013 0.025 0.636 0.800 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 27 19.264 2.021 0.392 0.615 0.846 0.462 CB 1.423 27 residues pruned to eliminate duplicates Z: 9 3.278 1.661 0.056 0.539 0.625 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 23 17.049 1.983 0.388 0.538 0.818 0.455 CB 1.556 23 residues pruned to eliminate duplicates Z: 10 8.662 1.883 0.426 0.400 0.778 0.444 N 1.537 6 residues pruned to eliminate duplicates Z: 9 7.718 2.015 0.363 0.537 0.750 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 7 6.219 1.738 0.214 0.403 1.000 0.333 N 1.333 7 residues pruned to eliminate duplicates Z: 7 5.088 1.696 0.097 0.463 1.000 0.333 CB 1.159 7 residues pruned to eliminate duplicates Z: 8 3.756 1.784 0.374 0.229 0.714 0.143 N 1.113 8 residues pruned to eliminate duplicates Z: 9 8.331 1.812 0.360 0.407 0.875 0.250 O 1.506 9 residues pruned to eliminate duplicates Z: 7 2.863 1.936 0.102 0.293 0.500 0.333 CB 1.381 Z: 6 6.209 1.841 0.134 0.582 0.800 0.600 CB 1.536 7 residues pruned to eliminate duplicates Z: 6 6.586 1.871 0.439 0.632 0.800 0.400 CA 1.208 6 residues pruned to eliminate duplicates Z: 7 6.116 1.681 0.716 0.584 0.667 0.500 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 6.101 1.774 0.375 0.424 0.714 0.143 N 1.433 7 residues pruned to eliminate duplicates Z: 6 3.542 1.522 0.744 0.340 0.600 0.000 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 9.490 1.833 0.583 0.648 0.800 0.300 CB 1.127 11 residues pruned to eliminate duplicates Z: 17 8.378 1.709 0.458 0.513 0.750 0.500 CB 1.106 17 residues pruned to eliminate duplicates Z: 20 11.109 1.692 0.473 0.510 0.842 0.526 CB 1.203 20 residues pruned to eliminate duplicates Z: 10 4.914 1.815 0.413 0.575 0.444 0.444 N 1.336 10 residues pruned to eliminate duplicates Z: 13 12.737 1.899 0.752 0.622 0.750 0.333 N 1.313 12 residues pruned to eliminate duplicates Z: 12 9.028 1.755 0.730 0.811 0.727 0.455 CB 0.940 12 residues pruned to eliminate duplicates Z: 13 9.526 1.848 0.563 0.539 0.750 0.167 N 1.222 13 residues pruned to eliminate duplicates Z: 16 11.401 1.827 0.442 0.581 0.800 0.200 CB 1.293 16 residues pruned to eliminate duplicates Z: 19 13.760 1.736 0.700 0.574 0.833 0.333 N 1.228 20 residues pruned to eliminate duplicates Z: 15 8.581 1.680 0.609 0.657 0.643 0.357 CB 1.141 15 residues pruned to eliminate duplicates Z: 15 9.117 1.751 0.516 0.729 0.714 0.214 N 1.045 13 residues pruned to eliminate duplicates Z: 20 15.625 1.770 0.571 0.734 0.842 0.526 CB 1.240 26 residues pruned to eliminate duplicates Z: 6 7.509 1.807 0.654 0.715 1.000 0.800 CB 0.924 6 residues pruned to eliminate duplicates Z: 19 9.426 1.764 0.484 0.562 0.722 0.222 CB 1.107 19 residues pruned to eliminate duplicates Z: 17 9.917 1.843 0.541 0.500 0.875 0.375 CB 0.998 17 residues pruned to eliminate duplicates Z: 7 3.349 1.640 0.358 0.413 0.833 0.167 CB 0.807 7 residues pruned to eliminate duplicates Z: 9 3.587 1.612 0.346 0.430 0.500 0.500 CB 1.257 9 residues pruned to eliminate duplicates Z: 8 10.184 1.805 0.467 0.657 1.000 0.571 N 1.256 8 residues pruned to eliminate duplicates Z: 9 12.250 1.864 0.375 0.783 1.000 0.875 N 1.317 7 residues pruned to eliminate duplicates Z: 10 10.085 1.699 0.530 0.795 0.889 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 5.385 1.638 0.567 0.853 0.833 0.500 N 0.760 7 residues pruned to eliminate duplicates Z: 8 6.970 1.652 0.559 0.708 1.000 0.857 CB 0.846 8 residues pruned to eliminate duplicates Z: 8 3.951 1.667 0.813 0.253 0.714 0.286 CB 0.918 9 residues pruned to eliminate duplicates Z: 10 8.339 1.671 0.209 0.785 1.000 0.889 N 1.071 16 residues pruned to eliminate duplicates Z: 6 6.864 1.795 0.605 0.462 0.800 0.600 N 1.384 Z: 7 12.486 2.013 0.589 0.821 0.833 0.333 O 1.448 19 residues pruned to eliminate duplicates Z: 7 5.945 1.772 0.492 0.717 0.667 0.333 O 1.132 7 residues pruned to eliminate duplicates Z: 14 10.176 1.720 0.614 0.417 0.846 0.308 O 1.310 14 residues pruned to eliminate duplicates Z: 9 11.310 1.780 0.860 0.714 0.750 0.625 O 1.327 7 residues pruned to eliminate duplicates Z: 9 9.505 1.761 0.584 0.741 0.750 0.500 O 1.295 9 residues pruned to eliminate duplicates 325 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 6 D: 6 E: 6 F: 15 G: 9 H: 6 I: 14 J: 14 K: 9 L: 13 M: 16 N: 7 O: 6 P: 12 Q: 7 R: 16 S: 9 T: 9 U: 8 V: 11 W: 10 X: 28 Y: 11 Z: 22 Z: 26 Z: 9 CC for partial structure against native data = 16.00 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.487, Connect. = 0.685 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.742 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.751 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.582, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3108 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 697 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.732 1.878 0.278 0.495 0.600 0.400 CB 1.165 B: 9 6.380 1.790 0.232 0.485 0.750 0.500 N 1.385 C: 7 6.216 1.878 0.102 0.602 0.833 0.333 CB 1.336 6 residues pruned to eliminate duplicates D: 8 4.117 1.779 0.082 0.626 0.714 0.429 CB 1.005 E: 8 10.443 1.931 0.477 0.814 0.714 0.429 N 1.474 F: 9 13.743 1.838 0.807 0.855 0.750 0.625 CB 1.439 8 residues pruned to eliminate duplicates G: 6 8.224 2.024 0.514 0.851 0.600 0.600 N 1.481 6 residues pruned to eliminate duplicates H: 12 10.321 1.846 0.627 0.759 0.909 0.727 CB 0.905 I: 13 9.777 1.818 0.216 0.549 0.917 0.583 CB 1.328 J: 8 10.896 1.846 0.608 0.797 1.000 1.000 CB 1.070 K: 7 10.642 1.776 0.597 0.747 0.833 0.667 CB 1.474 L: 6 5.555 1.644 0.399 0.384 0.800 0.400 CB 1.527 M: 11 8.901 1.755 0.428 0.568 0.700 0.300 CB 1.502 N: 9 6.149 1.757 0.381 0.385 0.750 0.375 O 1.351 O: 6 6.871 1.922 -0.072 0.855 0.800 0.800 N 1.589 P: 12 6.195 1.557 0.411 0.778 0.727 0.364 CB 0.915 Q: 9 11.658 1.979 0.423 0.669 1.000 0.875 CB 1.252 12 residues pruned to eliminate duplicates R: 14 11.916 1.822 0.438 0.563 0.923 0.538 CB 1.286 10 residues pruned to eliminate duplicates S: 6 3.919 1.616 0.164 0.421 0.800 0.600 CA 1.266 8 1.971 1.528 0.380 0.263 0.857 0.429 CB 0.540 ? T: 19 13.540 1.868 0.578 0.816 0.778 0.556 CB 1.058 12 residues pruned to eliminate duplicates U: 13 7.062 1.742 0.168 0.671 1.000 0.500 CB 0.856 13 residues pruned to eliminate duplicates V: 7 9.887 1.580 0.440 0.821 1.000 1.000 O 1.343 W: 6 5.195 1.752 0.501 0.752 0.800 0.400 CB 0.882 6 residues pruned to eliminate duplicates X: 12 13.840 1.674 0.412 0.859 0.909 0.636 CB 1.429 11 residues pruned to eliminate duplicates Y: 7 4.756 1.843 0.223 0.563 0.667 0.333 O 1.215 7 residues pruned to eliminate duplicates Z: 6 6.294 1.998 0.129 0.563 0.800 0.800 CB 1.468 6 residues pruned to eliminate duplicates Z: 10 10.332 1.777 0.357 0.871 1.000 0.889 CB 1.042 Z: 7 5.126 1.769 -0.106 0.668 0.833 0.500 CB 1.359 Z: 6 7.821 1.886 0.080 0.813 1.000 0.800 CB 1.308 Z: 8 6.329 1.706 0.105 0.639 0.857 0.571 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 13.907 1.809 0.410 0.812 1.000 0.857 CB 1.571 6 residues pruned to eliminate duplicates Z: 6 6.128 1.701 0.761 0.679 0.800 0.600 N 0.970 6 residues pruned to eliminate duplicates Z: 7 5.584 1.781 0.111 0.414 0.833 0.667 O 1.513 Z: 6 4.232 1.729 0.089 0.297 1.000 0.600 CB 1.262 Z: 11 10.560 1.754 0.335 0.734 1.000 0.700 O 1.156 Z: 8 7.474 1.667 0.525 0.384 0.857 0.571 CA 1.466 8 residues pruned to eliminate duplicates Z: 14 12.828 1.906 0.364 0.737 1.000 0.769 CB 1.107 14 residues pruned to eliminate duplicates Z: 8 11.975 1.869 0.531 0.768 0.857 0.286 CB 1.455 8 residues pruned to eliminate duplicates Z: 8 4.056 1.619 0.377 0.331 0.857 0.429 O 0.965 Z: 7 6.283 1.798 0.349 0.563 0.833 0.333 CB 1.194 7 residues pruned to eliminate duplicates Z: 11 9.741 1.850 0.386 0.762 0.800 0.600 CB 1.189 12 residues pruned to eliminate duplicates Z: 10 6.371 1.667 0.224 0.880 1.000 1.000 CB 0.754 Z: 12 7.230 1.744 0.135 0.392 0.909 0.545 N 1.359 7 residues pruned to eliminate duplicates Z: 7 2.296 1.542 0.356 0.383 0.500 0.500 CB 1.015 Z: 6 5.654 1.534 0.422 0.647 0.800 0.400 N 1.264 Z: 15 13.829 1.701 0.553 0.835 0.929 0.786 CB 1.129 13 residues pruned to eliminate duplicates Z: 9 7.125 1.822 0.645 0.587 0.750 0.500 CB 1.030 8 residues pruned to eliminate duplicates Z: 9 4.367 1.701 0.148 0.519 0.750 0.500 CB 1.035 Z: 6 2.851 1.578 0.209 0.674 0.800 0.600 CB 0.711 Z: 8 10.421 1.821 0.418 0.735 0.857 0.571 N 1.441 8 residues pruned to eliminate duplicates Z: 6 7.111 1.725 0.143 0.727 1.000 0.800 O 1.315 Z: 8 7.368 1.755 -0.009 0.805 1.000 1.000 CB 1.227 8 residues pruned to eliminate duplicates Z: 9 8.862 1.839 0.403 0.609 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 13 13.896 1.767 0.390 0.876 1.000 0.750 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 4.323 1.761 0.290 0.612 0.800 0.600 CB 0.956 Z: 11 5.632 1.777 0.424 0.445 0.900 0.600 CB 0.828 Z: 8 2.494 1.534 -0.211 0.289 0.857 0.429 CB 1.151 Z: 7 8.407 1.853 -0.106 0.850 1.000 1.000 N 1.535 Z: 8 4.529 1.713 0.441 0.453 0.571 0.571 N 1.274 8 residues pruned to eliminate duplicates Z: 10 6.660 1.705 0.111 0.691 0.889 0.889 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 7.832 1.564 0.454 0.805 1.000 0.571 CB 0.998 6 1.959 1.446 0.608 0.297 0.600 0.600 CB 0.788 ? Z: 9 10.027 1.802 0.437 0.812 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 2.037 1.056 0.176 0.504 0.800 0.600 CB 0.913 Z: 6 2.582 1.611 -0.052 0.513 0.800 0.600 N 0.933 Z: 7 5.603 1.498 0.288 0.701 1.000 0.667 CB 0.987 Z: 8 5.297 1.646 0.359 0.595 0.714 0.714 CB 1.144 Z: 7 5.288 1.581 0.469 0.383 0.833 0.333 N 1.264 Z: 7 11.299 1.757 0.505 0.851 1.000 1.000 N 1.291 Z: 10 9.388 1.680 0.484 0.833 1.000 0.778 CB 0.942 10 residues pruned to eliminate duplicates Z: 9 8.154 1.832 0.206 0.546 0.875 0.250 CB 1.426 4 residues pruned to eliminate duplicates Z: 9 5.143 1.730 0.141 0.656 0.875 0.625 CB 0.911 9 residues pruned to eliminate duplicates Z: 6 6.270 1.764 0.456 0.781 0.800 0.800 N 1.065 6 residues pruned to eliminate duplicates Z: 11 8.992 1.774 0.181 0.645 0.800 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 6 5.062 1.792 0.425 0.329 0.800 0.400 CB 1.336 Z: 11 8.907 1.720 0.222 0.472 1.000 0.700 CB 1.378 7 residues pruned to eliminate duplicates Z: 7 10.970 1.764 0.813 0.732 0.833 0.667 N 1.364 7 residues pruned to eliminate duplicates Z: 12 10.012 1.708 0.319 0.832 1.000 0.818 CB 1.005 12 residues pruned to eliminate duplicates Z: 11 16.313 1.791 0.578 0.793 1.000 0.600 CB 1.412 12 residues pruned to eliminate duplicates Z: 8 11.525 1.763 0.819 0.790 0.857 0.571 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 2.360 1.709 0.303 0.725 0.800 0.800 CB 0.483 Z: 6 5.854 1.817 -0.109 0.620 1.000 0.800 O 1.443 Z: 8 7.851 1.831 -0.118 0.739 1.000 0.857 N 1.483 14 residues pruned to eliminate duplicates Z: 6 5.809 1.777 0.000 0.847 1.000 0.600 CB 1.086 Z: 7 5.119 1.664 0.272 0.351 0.833 0.667 O 1.391 6 residues pruned to eliminate duplicates Z: 9 4.883 1.764 0.355 0.482 0.750 0.625 CB 0.981 Z: 11 12.229 1.888 0.464 0.749 0.700 0.600 CB 1.601 11 residues pruned to eliminate duplicates Z: 8 13.970 2.023 0.554 0.749 0.857 0.571 CB 1.568 8 residues pruned to eliminate duplicates 6 1.540 1.717 0.419 0.164 0.800 0.200 CB 0.532 ? 6 1.996 1.751 0.421 0.310 0.600 0.400 N 0.738 ? Z: 9 4.842 1.427 0.358 0.841 0.875 0.625 CB 0.753 Z: 6 4.536 1.637 0.330 0.768 0.800 0.600 CB 0.918 Z: 9 5.781 1.890 0.234 0.441 0.750 0.625 CB 1.241 9 residues pruned to eliminate duplicates Z: 10 4.715 1.658 0.141 0.420 0.778 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 8 7.739 1.931 0.045 0.511 0.857 0.714 N 1.673 7 residues pruned to eliminate duplicates Z: 15 4.462 1.716 0.193 0.371 0.714 0.357 CB 0.936 15 residues pruned to eliminate duplicates Z: 11 11.882 1.907 0.390 0.773 0.900 0.600 CB 1.237 11 residues pruned to eliminate duplicates 6 1.247 1.244 0.480 0.368 0.600 0.400 CB 0.582 ? Z: 14 9.370 1.663 0.488 0.827 1.000 0.615 CB 0.791 Z: 20 12.629 1.678 0.472 0.706 0.895 0.526 CB 1.087 26 residues pruned to eliminate duplicates Z: 13 5.727 1.507 0.328 0.439 0.833 0.667 N 1.055 12 residues pruned to eliminate duplicates Z: 7 4.037 1.322 0.526 0.345 1.000 0.500 N 0.967 Z: 6 4.614 1.806 0.167 0.634 0.800 0.800 N 1.080 8 residues pruned to eliminate duplicates Z: 6 2.527 1.445 0.616 0.233 1.000 0.400 N 0.660 Z: 7 5.081 1.471 0.460 0.579 0.833 0.667 N 1.074 7 residues pruned to eliminate duplicates Z: 8 2.015 1.425 0.337 0.188 0.571 0.143 CB 1.018 Z: 9 6.744 1.521 0.799 0.720 0.750 0.500 CB 0.952 9 residues pruned to eliminate duplicates Z: 9 4.513 1.802 0.254 0.601 0.625 0.375 N 1.026 Z: 10 8.822 1.758 0.409 0.626 1.000 0.556 CB 1.054 6 residues pruned to eliminate duplicates Z: 6 5.292 1.666 0.696 0.840 0.800 0.600 CB 0.781 6 residues pruned to eliminate duplicates Z: 11 4.364 1.813 -0.149 0.533 0.800 0.600 CB 1.081 10 residues pruned to eliminate duplicates Z: 8 6.526 1.905 0.399 0.724 1.000 0.571 CB 0.756 9 residues pruned to eliminate duplicates Z: 13 8.277 1.629 0.074 0.729 0.833 0.667 O 1.333 13 residues pruned to eliminate duplicates Z: 13 7.235 1.779 0.259 0.522 0.833 0.583 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 9.628 1.753 0.494 0.570 0.818 0.455 N 1.266 12 residues pruned to eliminate duplicates Z: 7 5.538 1.852 0.187 0.569 0.833 0.500 CB 1.155 8 residues pruned to eliminate duplicates Z: 6 2.217 1.259 0.655 0.312 0.800 0.400 CB 0.733 Z: 6 5.015 1.656 0.503 0.823 0.800 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 12 6.080 1.514 0.424 0.434 0.818 0.455 CB 1.113 10 residues pruned to eliminate duplicates Z: 10 6.680 1.667 0.597 0.413 0.778 0.444 N 1.178 8 residues pruned to eliminate duplicates Z: 8 7.748 1.845 0.505 0.501 0.857 0.571 CB 1.229 Z: 7 2.422 1.363 0.277 0.465 0.833 0.500 CB 0.706 Z: 12 4.818 1.681 0.485 0.409 0.727 0.455 CB 0.880 Z: 6 2.936 1.599 0.019 0.297 1.000 0.600 CB 1.010 Z: 8 4.430 1.686 0.133 0.290 0.857 0.429 O 1.294 8 residues pruned to eliminate duplicates Z: 6 17.656 2.125 0.617 0.848 1.000 0.200 O 1.704 6 residues pruned to eliminate duplicates Z: 7 2.800 1.527 0.677 0.348 0.833 0.167 CB 0.632 Z: 7 4.692 1.519 0.622 0.245 0.833 0.333 N 1.252 Z: 7 2.709 1.276 0.476 0.432 1.000 0.333 CB 0.630 Z: 9 12.067 1.870 0.370 0.742 1.000 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 8 6.406 1.717 0.220 0.673 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 6.899 1.865 0.273 0.520 0.833 0.500 N 1.395 7 residues pruned to eliminate duplicates Z: 6 8.176 1.891 0.456 0.669 0.800 0.600 N 1.420 7 residues pruned to eliminate duplicates Z: 7 3.314 1.606 0.043 0.421 0.667 0.333 CB 1.315 Z: 12 10.037 1.829 0.215 0.582 0.909 0.636 CB 1.385 12 residues pruned to eliminate duplicates Z: 7 4.740 1.681 0.518 0.649 0.833 0.833 N 0.792 8 residues pruned to eliminate duplicates Z: 8 13.470 1.791 0.395 0.851 1.000 0.429 CB 1.508 8 residues pruned to eliminate duplicates Z: 6 2.785 1.650 0.693 0.100 0.600 0.400 N 1.238 Z: 8 5.295 1.529 0.104 0.788 0.714 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 8 10.537 2.053 0.227 0.591 0.857 0.714 N 1.691 8 residues pruned to eliminate duplicates Z: 6 4.753 1.159 0.778 0.566 1.000 0.600 C 0.967 Z: 13 7.533 1.565 0.496 0.818 0.667 0.417 N 1.057 13 residues pruned to eliminate duplicates Z: 9 4.412 1.606 0.135 0.334 0.875 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 7 11.841 1.778 0.462 0.712 1.000 0.833 O 1.533 7 residues pruned to eliminate duplicates Z: 6 9.115 1.747 0.455 0.618 1.000 0.600 O 1.434 6 residues pruned to eliminate duplicates Z: 6 3.393 1.493 0.381 0.542 0.800 0.400 N 0.883 Z: 8 8.181 1.800 0.784 0.511 0.714 0.143 CB 1.334 8 residues pruned to eliminate duplicates Z: 7 7.097 1.752 0.579 0.552 0.833 0.667 N 1.195 9 residues pruned to eliminate duplicates Z: 7 6.256 1.718 0.146 0.457 0.833 0.667 CB 1.627 7 residues pruned to eliminate duplicates Z: 7 2.153 1.248 0.231 0.374 0.667 0.667 CB 0.982 Z: 6 5.061 1.629 0.427 0.468 0.800 0.400 CB 1.257 6 1.389 1.354 0.519 0.290 0.400 0.400 CB 0.956 ? Z: 7 4.697 1.801 0.290 0.671 0.833 0.667 CB 0.846 6 residues pruned to eliminate duplicates Z: 9 3.664 1.382 0.346 0.647 0.875 0.625 CB 0.694 Z: 7 2.940 1.337 0.595 0.359 0.667 0.333 O 0.983 Z: 7 2.957 1.178 0.338 0.267 1.000 0.667 O 0.999 Z: 6 2.680 1.151 0.843 0.379 0.800 0.400 CB 0.803 Z: 11 13.438 1.831 0.887 0.815 0.800 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 6 3.665 1.347 0.061 0.678 0.800 0.600 CA 1.217 Z: 9 4.010 1.573 0.800 0.232 0.625 0.250 O 1.094 9 residues pruned to eliminate duplicates Z: 6 2.584 1.396 0.262 0.279 1.000 0.200 N 0.842 Z: 8 11.229 1.671 0.457 0.885 1.000 0.714 O 1.259 Z: 12 2.673 1.430 0.428 0.209 0.636 0.455 N 0.875 Z: 6 5.123 1.557 0.382 0.516 1.000 0.800 N 1.049 Z: 6 3.544 1.532 0.321 0.239 1.000 0.600 CB 1.060 Z: 7 4.284 1.451 0.088 0.708 0.833 0.500 CB 1.101 Z: 7 7.539 1.736 0.822 0.705 1.000 0.500 CB 0.807 Z: 6 2.905 1.420 1.253 0.449 0.600 0.200 O 0.714 Z: 7 7.685 1.737 0.733 0.856 1.000 0.667 CB 0.769 6 residues pruned to eliminate duplicates Z: 12 4.758 1.579 0.474 0.228 0.727 0.182 CB 1.164 Z: 7 4.583 1.623 0.563 0.402 0.667 0.333 CB 1.226 Z: 10 3.199 1.562 0.101 0.308 0.778 0.333 CB 0.986 Z: 8 2.437 1.601 0.304 0.338 0.429 0.429 O 1.229 8 residues pruned to eliminate duplicates Z: 7 7.292 1.634 0.788 0.685 1.000 0.500 CB 0.860 Z: 9 7.633 1.446 0.316 0.779 0.875 0.500 CB 1.267 9 residues pruned to eliminate duplicates Z: 7 2.911 1.291 0.216 0.439 0.833 0.667 N 0.968 Z: 15 6.448 1.607 0.538 0.157 0.857 0.357 N 1.239 5 residues pruned to eliminate duplicates Z: 8 3.322 1.627 0.239 0.266 0.714 0.286 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 2.224 1.437 0.604 0.347 0.600 0.400 CB 0.848 6 1.297 1.526 0.166 0.100 0.600 0.400 N 0.905 ? Using tripeptides from previous cycle as seeds Z: 6 3.628 1.495 0.259 0.334 1.000 0.800 CB 1.033 Z: 6 4.754 1.340 0.626 0.416 1.000 1.000 N 1.065 Z: 6 6.086 1.597 0.435 0.419 1.000 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 6 7.782 2.100 0.313 0.476 0.800 0.800 CB 1.617 6 residues pruned to eliminate duplicates Z: 10 5.516 1.821 0.308 0.291 0.778 0.778 CB 1.255 10 residues pruned to eliminate duplicates Z: 11 3.213 1.507 0.053 0.538 0.800 0.600 CB 0.771 11 residues pruned to eliminate duplicates Z: 9 4.378 1.563 0.644 0.459 0.625 0.375 N 1.005 9 residues pruned to eliminate duplicates Z: 8 6.464 1.814 0.317 0.512 0.714 0.571 N 1.414 8 residues pruned to eliminate duplicates Z: 9 7.298 1.740 0.293 0.507 1.000 0.500 CB 1.139 8 residues pruned to eliminate duplicates Z: 8 4.581 1.539 0.527 0.377 0.857 0.429 CB 0.980 5 residues pruned to eliminate duplicates Z: 6 5.463 1.618 0.537 0.648 0.800 0.200 O 1.070 6 residues pruned to eliminate duplicates Z: 8 5.250 1.572 0.902 0.555 0.714 0.286 CB 0.881 8 residues pruned to eliminate duplicates Z: 6 9.582 1.915 0.313 0.842 1.000 0.800 CB 1.270 6 residues pruned to eliminate duplicates Z: 9 8.838 1.685 0.515 0.748 0.875 0.625 N 1.121 9 residues pruned to eliminate duplicates Z: 12 14.776 1.875 0.536 0.709 0.909 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 12 12.707 1.842 0.327 0.780 0.909 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 11 14.356 1.927 0.255 0.834 1.000 0.800 CB 1.408 11 residues pruned to eliminate duplicates Z: 9 6.992 1.829 0.619 0.383 0.750 0.625 CB 1.261 9 residues pruned to eliminate duplicates Z: 15 10.580 1.668 0.545 0.603 0.786 0.571 CB 1.265 15 residues pruned to eliminate duplicates Z: 12 14.785 1.760 0.617 0.769 0.909 0.455 N 1.359 13 residues pruned to eliminate duplicates Z: 13 16.695 1.760 0.792 0.795 0.917 0.667 CB 1.287 12 residues pruned to eliminate duplicates Z: 12 15.263 1.767 0.875 0.818 0.909 0.818 CB 1.159 12 residues pruned to eliminate duplicates Z: 8 4.956 1.598 0.326 0.617 0.857 0.143 CB 0.923 Z: 10 6.162 1.579 0.233 0.681 1.000 0.333 CB 0.894 8 residues pruned to eliminate duplicates Z: 6 2.255 1.570 0.375 0.447 0.600 0.200 CB 0.822 Z: 11 12.474 1.861 0.387 0.681 0.900 0.900 N 1.438 11 residues pruned to eliminate duplicates Z: 7 4.698 1.923 0.577 0.375 0.667 0.333 N 1.085 7 residues pruned to eliminate duplicates Z: 11 9.786 1.919 0.407 0.609 0.700 0.500 CB 1.477 11 residues pruned to eliminate duplicates Z: 8 2.991 1.950 0.206 0.309 0.571 0.429 N 1.040 8 residues pruned to eliminate duplicates Z: 12 8.385 1.931 0.319 0.491 0.636 0.455 CB 1.574 12 residues pruned to eliminate duplicates Z: 13 8.778 1.811 0.511 0.455 0.750 0.500 N 1.292 13 residues pruned to eliminate duplicates Z: 13 10.980 1.944 0.461 0.470 0.750 0.333 N 1.535 12 residues pruned to eliminate duplicates Z: 12 13.277 1.824 0.470 0.715 0.909 0.636 N 1.351 12 residues pruned to eliminate duplicates Z: 17 14.439 1.739 0.516 0.718 0.875 0.625 N 1.285 12 residues pruned to eliminate duplicates Z: 13 12.908 1.784 0.366 0.705 0.917 0.750 N 1.384 13 residues pruned to eliminate duplicates Z: 15 8.721 1.794 0.312 0.485 0.786 0.500 CB 1.279 15 residues pruned to eliminate duplicates Z: 12 8.897 1.770 0.406 0.629 0.727 0.636 N 1.313 12 residues pruned to eliminate duplicates Z: 13 4.097 1.735 0.436 0.221 0.500 0.333 O 1.317 13 residues pruned to eliminate duplicates Z: 6 3.987 1.821 0.417 0.232 0.600 0.200 N 1.574 Z: 8 4.755 1.414 0.673 0.596 0.714 0.571 O 0.970 7 residues pruned to eliminate duplicates Z: 6 2.265 1.530 0.373 0.570 0.800 0.200 O 0.564 6 residues pruned to eliminate duplicates Z: 6 2.318 1.619 -0.016 0.366 1.000 0.200 CB 0.752 6 residues pruned to eliminate duplicates Z: 16 8.309 1.750 0.368 0.455 0.800 0.467 CB 1.173 10 residues pruned to eliminate duplicates Z: 6 8.821 1.868 0.220 0.805 1.000 0.600 N 1.326 6 residues pruned to eliminate duplicates Z: 7 7.371 1.803 0.679 0.597 0.833 0.500 CB 1.087 7 residues pruned to eliminate duplicates Z: 7 7.586 1.761 0.460 0.563 1.000 0.333 CB 1.133 7 residues pruned to eliminate duplicates Z: 6 10.971 1.838 0.873 0.634 1.000 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 9 8.598 1.801 0.208 0.824 1.000 0.750 CB 1.056 Z: 9 8.160 1.810 0.194 0.800 1.000 0.625 CB 1.027 9 residues pruned to eliminate duplicates Z: 8 9.768 1.960 0.191 0.730 1.000 0.429 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 8.199 1.840 -0.023 0.798 1.000 0.667 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 8.182 1.852 0.175 0.780 1.000 0.571 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 3.365 1.821 0.543 0.173 0.714 0.286 CB 0.942 8 residues pruned to eliminate duplicates Z: 6 3.836 1.874 0.399 0.437 0.800 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 4.731 1.682 0.219 0.517 0.857 0.714 CB 1.000 8 residues pruned to eliminate duplicates 7 1.787 1.503 0.549 0.110 0.500 0.333 CB 1.027 ? Z: 9 2.324 1.549 0.645 0.062 0.500 0.250 CB 1.146 Z: 6 5.121 1.608 0.909 0.333 0.800 0.600 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 5.204 1.647 0.220 0.609 0.800 0.600 CB 1.306 Z: 6 7.360 1.739 0.425 0.497 1.000 0.400 CB 1.332 6 residues pruned to eliminate duplicates Z: 7 4.505 1.760 -0.042 0.440 0.833 0.333 O 1.392 5 residues pruned to eliminate duplicates Z: 9 6.754 1.624 0.158 0.489 1.000 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 14.094 1.951 0.571 0.786 1.000 0.500 CB 1.460 8 residues pruned to eliminate duplicates Z: 8 12.445 1.802 0.530 0.756 1.000 0.714 O 1.358 7 residues pruned to eliminate duplicates Z: 8 15.380 1.798 0.888 0.820 1.000 0.714 CB 1.297 8 residues pruned to eliminate duplicates Z: 8 14.073 1.834 0.488 0.762 1.000 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 9 7.674 1.796 0.231 0.519 0.875 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 9 10.841 1.835 0.472 0.751 0.875 0.750 CB 1.296 8 residues pruned to eliminate duplicates Z: 8 12.441 1.849 0.439 0.839 1.000 0.714 CB 1.321 8 residues pruned to eliminate duplicates Z: 6 4.236 1.721 0.431 0.509 0.600 0.400 N 1.270 6 residues pruned to eliminate duplicates Z: 7 2.960 1.635 0.013 0.381 0.667 0.333 O 1.243 7 residues pruned to eliminate duplicates Z: 7 7.276 1.740 0.231 0.626 1.000 0.833 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 6.789 1.706 0.406 0.776 0.800 0.600 O 1.240 6 residues pruned to eliminate duplicates Z: 8 8.707 1.708 0.252 0.731 1.000 0.571 CB 1.250 8 residues pruned to eliminate duplicates Z: 8 5.836 1.856 0.626 0.617 0.857 0.429 N 0.763 8 residues pruned to eliminate duplicates Z: 9 5.865 1.665 0.487 0.468 1.000 0.375 CB 0.866 9 residues pruned to eliminate duplicates Z: 12 11.333 1.717 0.715 0.464 0.909 0.636 CA 1.324 10 residues pruned to eliminate duplicates Z: 10 17.035 1.741 0.863 0.869 1.000 0.778 CA 1.278 12 residues pruned to eliminate duplicates Z: 11 16.916 1.747 0.716 0.888 1.000 1.000 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 13.817 1.664 0.730 0.811 1.000 0.727 CB 1.103 11 residues pruned to eliminate duplicates Z: 10 15.307 1.820 0.564 0.869 1.000 0.889 CB 1.310 10 residues pruned to eliminate duplicates Z: 12 9.414 1.666 0.471 0.637 0.818 0.364 N 1.245 12 residues pruned to eliminate duplicates Z: 10 5.046 1.592 0.537 0.531 0.778 0.222 N 0.858 10 residues pruned to eliminate duplicates Z: 7 6.059 1.753 0.383 0.433 0.833 0.333 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 6.211 1.623 0.664 0.459 0.750 0.375 CB 1.130 9 residues pruned to eliminate duplicates Z: 9 9.375 1.898 0.486 0.567 0.875 0.500 N 1.258 7 residues pruned to eliminate duplicates Z: 9 15.144 1.836 0.606 0.832 1.000 0.500 N 1.363 10 residues pruned to eliminate duplicates Z: 10 18.043 1.800 1.102 0.860 1.000 0.556 CB 1.169 9 residues pruned to eliminate duplicates Z: 8 17.119 1.897 0.982 0.804 1.000 0.571 N 1.320 8 residues pruned to eliminate duplicates Z: 7 6.030 1.859 0.964 0.542 0.833 0.333 CB 0.776 7 residues pruned to eliminate duplicates Z: 8 6.053 1.732 0.707 0.370 0.857 0.286 N 1.038 8 residues pruned to eliminate duplicates Z: 8 2.529 1.937 0.349 0.382 0.571 0.429 CB 0.726 7 residues pruned to eliminate duplicates Z: 15 19.096 1.993 0.438 0.835 1.000 0.714 CB 1.334 19 residues pruned to eliminate duplicates Z: 15 12.581 2.006 0.024 0.785 0.929 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 23 13.447 1.943 0.291 0.515 0.864 0.591 CB 1.304 21 residues pruned to eliminate duplicates Z: 19 14.085 1.861 0.276 0.719 0.889 0.500 CB 1.290 17 residues pruned to eliminate duplicates Z: 16 16.149 1.998 0.263 0.785 0.933 0.600 CB 1.378 16 residues pruned to eliminate duplicates Z: 25 13.917 1.996 0.256 0.548 0.792 0.542 CB 1.366 22 residues pruned to eliminate duplicates Z: 14 12.560 1.964 0.388 0.721 0.923 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 23 15.582 1.999 0.337 0.603 0.818 0.500 CB 1.377 24 residues pruned to eliminate duplicates Z: 12 15.696 1.886 0.392 0.816 1.000 0.727 CB 1.370 12 residues pruned to eliminate duplicates Z: 30 12.199 1.844 0.253 0.429 0.759 0.379 CB 1.390 25 residues pruned to eliminate duplicates Z: 19 12.953 1.875 0.735 0.808 0.889 0.611 CB 0.808 19 residues pruned to eliminate duplicates Z: 20 15.201 2.075 0.387 0.491 0.842 0.316 CB 1.453 20 residues pruned to eliminate duplicates Z: 33 16.944 1.880 0.276 0.554 0.875 0.469 CB 1.355 33 residues pruned to eliminate duplicates Z: 17 13.614 1.963 0.552 0.632 0.875 0.562 CB 1.128 17 residues pruned to eliminate duplicates Z: 16 10.455 2.026 0.171 0.527 0.933 0.400 CB 1.187 16 residues pruned to eliminate duplicates Z: 19 12.611 1.971 0.403 0.646 0.833 0.444 CB 1.126 19 residues pruned to eliminate duplicates Z: 20 15.524 1.961 0.321 0.626 0.842 0.526 CB 1.450 22 residues pruned to eliminate duplicates Z: 7 3.543 1.797 0.258 0.562 0.500 0.500 O 1.205 7 residues pruned to eliminate duplicates Z: 23 14.522 2.066 0.168 0.650 0.818 0.500 CB 1.364 23 residues pruned to eliminate duplicates Z: 25 15.373 1.986 0.452 0.598 0.750 0.458 CB 1.321 25 residues pruned to eliminate duplicates Z: 6 3.351 1.999 0.229 0.272 0.600 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 26 10.344 1.860 0.303 0.586 0.800 0.440 CB 0.982 26 residues pruned to eliminate duplicates Z: 24 12.049 1.907 0.492 0.623 0.739 0.435 CB 1.064 24 residues pruned to eliminate duplicates Z: 23 11.061 1.833 0.385 0.515 0.773 0.409 CB 1.184 23 residues pruned to eliminate duplicates Z: 8 7.424 1.972 0.180 0.419 0.857 0.714 CB 1.531 8 residues pruned to eliminate duplicates Z: 7 8.433 2.050 0.368 0.455 0.833 0.667 CB 1.542 7 residues pruned to eliminate duplicates Z: 8 7.492 1.784 0.374 0.450 1.000 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 6.673 1.931 0.060 0.498 0.857 0.714 CB 1.441 8 residues pruned to eliminate duplicates Z: 9 8.614 1.806 0.546 0.512 0.750 0.250 N 1.437 7 residues pruned to eliminate duplicates Z: 9 8.234 1.856 0.507 0.465 0.750 0.250 N 1.438 9 residues pruned to eliminate duplicates Z: 7 2.052 1.581 0.453 0.315 0.500 0.167 CB 0.894 4 residues pruned to eliminate duplicates Z: 13 12.088 1.675 0.599 0.822 0.917 0.500 CB 1.075 13 residues pruned to eliminate duplicates Z: 10 9.406 1.861 0.310 0.631 0.889 0.667 O 1.278 10 residues pruned to eliminate duplicates Z: 14 9.507 1.804 0.610 0.628 0.769 0.308 CB 1.046 14 residues pruned to eliminate duplicates Z: 14 9.743 1.732 0.629 0.558 0.769 0.308 N 1.176 14 residues pruned to eliminate duplicates Z: 12 10.753 1.730 0.634 0.818 0.727 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 19 8.798 1.624 0.503 0.442 0.778 0.333 CB 1.159 19 residues pruned to eliminate duplicates Z: 17 9.313 1.760 0.453 0.530 0.750 0.375 CB 1.178 17 residues pruned to eliminate duplicates Z: 8 11.106 1.909 0.713 0.816 0.857 0.571 CB 1.138 8 residues pruned to eliminate duplicates Z: 17 14.320 1.849 0.482 0.760 0.812 0.375 CB 1.276 17 residues pruned to eliminate duplicates Z: 16 14.928 1.843 0.483 0.822 0.867 0.600 CB 1.232 16 residues pruned to eliminate duplicates Z: 13 13.419 1.792 0.500 0.801 0.917 0.500 CB 1.209 13 residues pruned to eliminate duplicates Z: 17 11.062 1.820 0.375 0.655 0.812 0.562 CB 1.178 17 residues pruned to eliminate duplicates Z: 16 8.607 1.734 0.446 0.533 0.800 0.267 CB 1.073 16 residues pruned to eliminate duplicates Z: 11 2.526 1.606 0.260 0.289 0.700 0.400 CB 0.715 11 residues pruned to eliminate duplicates Z: 9 7.532 1.770 0.281 0.631 0.875 0.875 CB 1.187 9 residues pruned to eliminate duplicates Z: 9 7.636 1.523 0.711 0.549 0.875 0.500 N 1.129 8 residues pruned to eliminate duplicates Z: 6 7.175 1.646 0.494 0.712 0.800 0.600 O 1.347 6 residues pruned to eliminate duplicates Z: 8 7.354 1.656 0.736 0.647 0.714 0.429 N 1.179 8 residues pruned to eliminate duplicates Z: 10 7.624 1.590 0.482 0.583 0.889 0.667 N 1.120 7 residues pruned to eliminate duplicates Z: 9 12.162 1.748 0.559 0.856 1.000 0.875 CB 1.164 10 residues pruned to eliminate duplicates Z: 7 4.728 1.536 0.519 0.820 1.000 0.667 N 0.627 7 residues pruned to eliminate duplicates Z: 9 5.675 1.631 0.240 0.514 0.875 0.750 N 1.118 9 residues pruned to eliminate duplicates Z: 12 8.246 1.671 0.268 0.640 1.000 0.727 CB 1.030 12 residues pruned to eliminate duplicates Z: 7 4.093 1.611 0.503 0.452 0.833 0.333 CB 0.870 6 residues pruned to eliminate duplicates Z: 10 5.868 1.485 0.525 0.661 0.889 0.444 N 0.837 10 residues pruned to eliminate duplicates 6 0.960 1.727 0.079 0.219 0.600 0.200 CB 0.534 ? Z: 12 8.848 1.911 0.180 0.562 0.909 0.727 CB 1.226 10 residues pruned to eliminate duplicates 6 1.971 1.239 0.691 0.296 0.800 0.400 N 0.661 ? Z: 9 12.796 1.931 0.312 0.791 0.875 0.500 CB 1.581 9 residues pruned to eliminate duplicates Z: 7 6.916 1.863 0.677 0.365 0.833 0.500 N 1.254 7 residues pruned to eliminate duplicates Z: 13 11.062 1.799 0.478 0.528 0.833 0.417 N 1.402 13 residues pruned to eliminate duplicates Z: 9 17.144 1.905 0.748 0.669 1.000 0.500 N 1.557 18 residues pruned to eliminate duplicates Z: 9 12.078 1.929 0.503 0.813 0.750 0.500 CB 1.495 9 residues pruned to eliminate duplicates Z: 10 12.097 1.844 0.756 0.589 0.778 0.444 O 1.470 10 residues pruned to eliminate duplicates Z: 10 10.967 1.818 0.666 0.610 0.778 0.333 N 1.398 10 residues pruned to eliminate duplicates 293 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 15 D: 8 E: 6 F: 7 G: 10 H: 13 I: 10 J: 17 K: 8 L: 17 M: 7 N: 9 O: 6 P: 8 Q: 9 R: 8 S: 12 T: 10 U: 31 V: 14 W: 22 X: 10 Y: 10 Z: 10 CC for partial structure against native data = 14.85 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.480, Connect. = 0.684 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.756 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.758 for dens.mod. cycle 9 = 0.300, Contrast = 0.578, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3130 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 671 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.512 1.977 0.430 0.891 1.000 1.000 CB 0.987 B: 7 5.258 1.975 0.019 0.672 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates C: 6 8.739 1.970 0.035 0.699 1.000 0.400 CB 1.597 D: 6 5.306 1.886 0.372 0.706 0.600 0.400 O 1.267 E: 9 7.322 1.921 0.263 0.758 0.875 0.750 CB 0.969 F: 15 10.142 1.862 0.314 0.459 0.857 0.357 CB 1.348 G: 7 5.258 1.797 0.053 0.466 0.833 0.333 CB 1.408 H: 9 7.576 1.646 0.712 0.634 0.875 0.750 CB 0.958 I: 16 17.413 1.996 0.348 0.828 1.000 0.733 CB 1.259 J: 7 7.359 1.687 0.712 0.654 0.833 0.500 CB 1.082 K: 6 8.815 1.998 0.509 0.664 0.800 0.600 N 1.404 L: 6 11.107 1.855 0.382 0.836 1.000 1.000 CB 1.450 6 residues pruned to eliminate duplicates M: 15 10.784 1.881 0.299 0.648 0.929 0.429 CB 1.106 14 residues pruned to eliminate duplicates N: 9 10.390 1.812 0.514 0.734 0.750 0.625 CB 1.447 6 residues pruned to eliminate duplicates O: 7 7.494 1.741 0.970 0.656 0.667 0.333 N 1.157 P: 17 11.873 1.988 0.101 0.759 0.938 0.688 CB 1.149 17 residues pruned to eliminate duplicates Q: 14 6.578 1.887 -0.063 0.746 1.000 0.769 CB 0.828 R: 7 5.202 1.658 0.141 0.730 1.000 0.667 CB 0.913 S: 11 10.999 1.757 0.596 0.693 0.800 0.600 N 1.300 T: 9 3.579 1.636 0.100 0.246 1.000 0.625 CB 0.943 U: 10 5.854 1.639 0.420 0.643 0.778 0.778 N 0.943 V: 8 12.517 1.849 0.328 0.794 1.000 0.714 CB 1.490 W: 8 3.319 1.931 -0.464 0.834 1.000 0.714 CB 0.910 X: 10 11.432 1.729 0.440 0.843 1.000 0.667 CB 1.140 Y: 10 9.335 1.674 0.840 0.745 0.667 0.444 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 11.683 1.834 0.368 0.819 1.000 0.800 O 1.579 5 residues pruned to eliminate duplicates Z: 10 11.072 2.068 0.325 0.687 0.889 0.778 CB 1.277 Z: 8 11.205 1.928 0.921 0.813 1.000 0.714 CB 0.871 Z: 17 9.450 1.763 0.234 0.418 0.875 0.312 CB 1.352 Z: 16 17.397 2.071 0.397 0.821 0.867 0.600 CB 1.356 15 residues pruned to eliminate duplicates Z: 8 7.047 1.766 0.285 0.543 0.857 0.429 CB 1.313 8 residues pruned to eliminate duplicates Z: 9 4.346 1.666 0.145 0.355 0.750 0.625 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 9.863 1.824 0.407 0.761 0.833 0.833 CB 1.493 7 residues pruned to eliminate duplicates Z: 7 12.925 1.884 0.798 0.791 0.833 0.833 CB 1.448 6 residues pruned to eliminate duplicates Z: 16 11.943 1.916 0.322 0.775 0.867 0.467 CB 1.102 16 residues pruned to eliminate duplicates Z: 7 4.114 1.864 -0.091 0.641 0.833 0.667 CB 1.042 Z: 8 11.822 1.834 0.557 0.839 0.857 0.714 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 9.373 1.922 0.366 0.672 0.857 0.714 CB 1.342 9 residues pruned to eliminate duplicates Z: 7 9.532 1.654 0.599 0.712 1.000 0.333 CB 1.214 7 residues pruned to eliminate duplicates Z: 8 4.740 1.611 0.736 0.403 0.857 0.429 O 0.828 Z: 13 7.834 1.975 0.264 0.441 0.917 0.583 CB 1.051 13 residues pruned to eliminate duplicates Z: 7 2.524 1.600 0.814 0.327 0.500 0.333 N 0.859 Z: 7 6.477 1.748 0.040 0.782 1.000 0.667 N 1.134 Z: 6 4.823 1.516 0.303 0.586 0.800 0.400 C 1.257 Z: 6 2.518 1.988 0.067 0.203 0.600 0.400 CB 1.259 Z: 18 8.687 1.862 0.194 0.394 0.941 0.529 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 4.342 1.633 -0.088 0.779 1.000 0.800 N 1.019 5 residues pruned to eliminate duplicates Z: 7 4.738 1.505 0.636 0.415 0.667 0.500 CB 1.288 Z: 10 10.418 1.818 0.296 0.803 1.000 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 9 10.866 1.680 0.464 0.796 1.000 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 9.901 1.580 0.563 0.867 1.000 0.778 CB 0.978 Z: 10 8.820 1.654 0.187 0.686 1.000 0.778 N 1.263 Z: 6 4.153 1.570 0.011 0.639 0.800 0.800 CB 1.284 Z: 10 7.861 1.760 0.515 0.495 0.778 0.222 CB 1.270 8 residues pruned to eliminate duplicates Z: 14 8.413 1.709 0.348 0.706 0.923 0.538 CB 0.910 Z: 13 15.434 1.743 0.635 0.817 0.917 0.833 CB 1.295 11 residues pruned to eliminate duplicates Z: 7 5.796 1.617 0.410 0.583 0.833 0.667 O 1.150 Z: 7 11.108 1.770 0.539 0.702 1.000 0.333 N 1.385 7 residues pruned to eliminate duplicates Z: 8 18.099 1.984 0.672 0.863 1.000 0.571 CB 1.513 10 residues pruned to eliminate duplicates 6 1.933 1.615 0.344 0.100 0.600 0.200 CB 1.107 ? Z: 17 5.640 1.724 0.356 0.275 0.688 0.250 CB 1.132 Z: 6 2.747 1.457 0.538 0.342 0.800 0.400 CB 0.814 Z: 15 6.350 1.885 0.110 0.488 0.857 0.500 CB 0.958 15 residues pruned to eliminate duplicates Z: 14 6.436 1.790 0.141 0.495 0.846 0.538 CB 1.038 14 residues pruned to eliminate duplicates Z: 7 4.436 1.799 0.011 0.303 1.000 0.667 CB 1.241 Z: 20 13.874 1.808 0.386 0.715 0.895 0.579 CB 1.168 13 residues pruned to eliminate duplicates Z: 11 11.221 1.740 0.505 0.863 1.000 0.900 CB 0.994 Z: 8 2.353 1.315 0.764 0.246 0.714 0.286 CB 0.719 Z: 9 12.977 1.945 0.219 0.814 1.000 0.750 CB 1.472 10 residues pruned to eliminate duplicates Z: 10 7.084 1.814 -0.081 0.749 1.000 0.778 CB 1.134 Z: 6 5.870 1.537 0.530 0.550 1.000 0.600 CB 1.063 Z: 13 10.924 1.647 0.465 0.780 0.833 0.667 CB 1.226 13 residues pruned to eliminate duplicates Z: 7 3.290 1.711 0.088 0.540 0.667 0.667 O 1.041 Z: 8 10.887 1.642 0.881 0.808 0.714 0.571 C 1.426 11 residues pruned to eliminate duplicates Z: 6 2.419 1.483 0.489 0.271 0.800 0.400 N 0.794 Z: 9 2.684 1.453 0.076 0.295 0.875 0.375 CB 0.872 Z: 9 11.476 1.708 0.563 0.796 1.000 0.875 CB 1.173 8 residues pruned to eliminate duplicates Z: 11 11.756 1.812 0.371 0.820 1.000 0.700 CB 1.134 9 residues pruned to eliminate duplicates Z: 7 6.175 1.573 0.587 0.771 0.667 0.667 CB 1.192 Z: 12 13.060 1.889 0.421 0.684 0.727 0.545 N 1.704 11 residues pruned to eliminate duplicates Z: 15 13.744 1.849 0.674 0.492 0.857 0.429 CB 1.397 16 residues pruned to eliminate duplicates Z: 20 16.153 1.979 0.322 0.610 0.895 0.526 CB 1.426 29 residues pruned to eliminate duplicates Z: 11 6.065 1.689 0.553 0.392 0.900 0.700 CB 0.911 6 residues pruned to eliminate duplicates Z: 14 11.679 1.766 0.386 0.787 0.846 0.769 CB 1.216 14 residues pruned to eliminate duplicates Z: 11 11.710 1.814 0.348 0.816 0.900 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 3.881 1.802 0.511 0.256 1.000 0.400 CB 0.843 7 residues pruned to eliminate duplicates Z: 6 6.027 1.506 0.220 0.816 1.000 0.800 N 1.114 Z: 11 3.813 1.301 0.514 0.411 0.800 0.300 N 0.840 Z: 16 22.339 2.035 0.611 0.831 1.000 0.800 CB 1.322 16 residues pruned to eliminate duplicates Z: 17 7.979 1.587 0.381 0.412 0.875 0.688 CB 1.140 Z: 10 6.806 1.654 0.060 0.778 1.000 0.667 N 1.013 9 residues pruned to eliminate duplicates Z: 9 7.267 1.870 0.099 0.555 1.000 0.750 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 3.414 1.522 0.476 0.318 0.800 0.400 O 1.039 Z: 11 6.090 1.787 0.279 0.860 0.900 0.500 CB 0.689 Z: 10 4.811 1.488 0.478 0.314 0.667 0.556 CA 1.344 Z: 20 15.791 1.751 0.538 0.835 0.842 0.684 CB 1.197 21 residues pruned to eliminate duplicates Z: 6 6.054 1.932 0.247 0.297 1.000 0.600 CB 1.409 Z: 8 2.695 1.457 0.197 0.333 0.714 0.143 CB 0.982 Z: 16 15.505 2.031 0.382 0.796 1.000 0.800 CB 1.101 16 residues pruned to eliminate duplicates Z: 10 7.428 1.760 0.311 0.895 1.000 0.778 CB 0.769 Z: 10 6.486 1.642 0.039 0.858 1.000 0.889 CB 0.933 10 residues pruned to eliminate duplicates Z: 16 7.858 1.772 0.299 0.420 0.800 0.467 CB 1.198 33 residues pruned to eliminate duplicates Z: 6 8.373 1.552 0.853 0.796 1.000 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 16 18.011 1.980 0.388 0.806 0.933 0.733 CB 1.388 16 residues pruned to eliminate duplicates Z: 8 5.843 1.792 0.282 0.571 0.714 0.571 N 1.256 8 residues pruned to eliminate duplicates Z: 6 5.084 1.583 0.641 0.440 0.800 0.400 O 1.163 6 residues pruned to eliminate duplicates Z: 8 16.303 1.887 0.957 0.859 1.000 0.857 N 1.228 8 residues pruned to eliminate duplicates Z: 17 18.589 2.007 0.774 0.785 0.875 0.750 CB 1.161 17 residues pruned to eliminate duplicates Z: 6 5.631 1.866 0.311 0.478 0.800 0.400 CB 1.316 Z: 7 2.356 1.695 0.292 0.304 0.500 0.500 CA 1.092 Z: 9 10.100 1.999 0.192 0.815 1.000 0.625 CB 1.140 9 residues pruned to eliminate duplicates Z: 6 3.256 1.640 -0.147 0.765 0.800 0.600 CB 1.029 5 residues pruned to eliminate duplicates 10 1.864 1.618 0.028 0.347 0.778 0.222 CB 0.566 ? Z: 13 10.795 1.660 0.454 0.854 0.750 0.750 N 1.271 13 residues pruned to eliminate duplicates Z: 6 3.369 1.380 0.399 0.821 0.800 0.800 CB 0.738 Z: 8 6.331 1.733 0.076 0.682 1.000 0.429 CB 1.086 Z: 8 7.513 1.714 0.224 0.496 1.000 0.571 N 1.359 14 residues pruned to eliminate duplicates Z: 9 8.590 1.972 -0.078 0.778 0.875 0.875 N 1.494 9 residues pruned to eliminate duplicates Z: 7 4.216 1.537 0.636 0.499 0.667 0.500 CB 1.028 5 residues pruned to eliminate duplicates Z: 9 5.829 1.797 0.036 0.762 1.000 0.625 CB 0.878 9 residues pruned to eliminate duplicates Z: 7 2.179 1.655 -0.116 0.317 0.833 0.500 CB 0.892 7 residues pruned to eliminate duplicates Z: 7 3.206 1.451 0.426 0.244 0.833 0.500 CB 1.020 Z: 8 10.184 1.614 1.083 0.805 0.857 0.286 CB 1.024 8 residues pruned to eliminate duplicates Z: 10 4.284 1.606 0.309 0.425 0.667 0.444 CB 1.101 Z: 9 2.233 1.523 0.016 0.255 0.750 0.625 CB 0.901 Z: 7 4.704 1.451 0.746 0.390 0.833 0.167 CB 1.021 Z: 6 4.016 1.447 0.345 0.643 1.000 0.600 CB 0.807 Z: 10 6.642 1.704 0.098 0.672 0.889 0.667 CB 1.136 Z: 7 4.849 1.536 0.644 0.567 0.667 0.500 CB 1.102 Z: 6 3.049 1.175 0.598 0.653 0.800 0.600 N 0.787 Z: 8 5.997 1.614 0.333 0.556 0.857 0.143 CB 1.164 Z: 13 16.184 1.774 0.410 0.915 0.917 0.833 CB 1.441 13 residues pruned to eliminate duplicates Z: 6 3.484 1.544 0.331 0.299 0.800 0.400 CB 1.187 Z: 6 3.487 1.228 0.942 0.489 1.000 0.400 CB 0.661 Z: 10 3.849 1.649 0.335 0.384 0.556 0.444 CB 1.188 Z: 10 3.778 1.496 0.403 0.251 0.778 0.333 CB 1.027 Z: 7 4.471 1.247 0.950 0.243 1.000 0.500 CA 1.010 Z: 6 2.578 1.463 0.553 0.297 0.600 0.600 N 1.061 Z: 13 9.127 1.887 0.183 0.438 0.833 0.583 CB 1.510 20 residues pruned to eliminate duplicates 6 1.781 1.255 0.266 0.100 0.800 0.400 O 1.045 ? Z: 7 2.857 1.720 0.147 0.799 0.833 0.500 CB 0.546 Z: 13 10.002 1.650 0.285 0.797 0.917 0.750 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 3.481 1.428 0.342 0.405 0.833 0.500 CB 0.984 Z: 24 12.300 1.778 0.268 0.477 0.870 0.522 CB 1.338 24 residues pruned to eliminate duplicates Z: 6 6.907 1.627 0.591 0.515 1.000 0.600 CB 1.175 Z: 8 4.016 1.560 0.080 0.755 1.000 0.714 CB 0.718 6 1.654 1.791 0.113 0.848 0.800 0.800 CB 0.344 ? Z: 13 4.235 1.552 0.157 0.390 0.833 0.500 N 0.919 10 residues pruned to eliminate duplicates Z: 20 17.055 2.038 0.358 0.685 0.947 0.632 CB 1.260 20 residues pruned to eliminate duplicates Z: 8 3.550 1.508 0.646 0.365 0.714 0.429 CB 0.875 Z: 14 7.727 1.851 0.198 0.462 0.769 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 7 6.186 1.743 0.407 0.564 0.667 0.667 O 1.452 7 residues pruned to eliminate duplicates Z: 9 8.689 1.629 0.464 0.824 1.000 0.625 CB 0.973 6 residues pruned to eliminate duplicates Z: 11 3.783 1.556 0.615 0.238 0.600 0.400 N 1.076 Z: 9 8.127 1.537 0.570 0.604 1.000 0.625 CB 1.079 Z: 6 3.991 1.403 0.427 0.541 0.800 0.400 N 1.071 Z: 6 3.307 1.348 0.686 0.293 0.800 0.600 N 1.026 6 1.975 1.249 0.397 0.314 0.600 0.400 N 1.036 ? Z: 9 5.860 1.642 0.663 0.720 0.875 0.625 CB 0.711 Z: 6 4.293 1.834 0.457 0.296 0.800 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 10 4.923 1.661 0.261 0.381 0.889 0.667 CB 1.001 8 residues pruned to eliminate duplicates 6 1.946 1.372 0.069 0.433 0.600 0.400 CB 1.061 ? Z: 15 8.656 1.608 0.465 0.522 0.857 0.500 N 1.121 10 residues pruned to eliminate duplicates Z: 7 2.274 1.542 0.735 0.296 0.667 0.500 CB 0.653 Z: 7 5.489 1.408 0.390 0.567 1.000 0.667 N 1.073 7 residues pruned to eliminate duplicates Z: 7 4.652 1.630 0.511 0.433 0.833 0.500 CB 0.992 Z: 8 3.869 1.660 -0.141 0.606 0.857 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 6.218 1.994 0.083 0.766 0.833 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 6 2.764 1.551 0.468 0.323 0.600 0.400 N 1.100 5 residues pruned to eliminate duplicates Z: 11 5.944 1.839 0.241 0.485 0.800 0.500 CB 1.045 11 residues pruned to eliminate duplicates Z: 7 3.892 1.360 0.598 0.538 0.833 0.667 CB 0.845 7 residues pruned to eliminate duplicates Z: 7 5.819 1.675 0.465 0.449 0.833 0.667 O 1.224 Z: 8 4.247 1.323 0.370 0.392 1.000 0.286 CB 0.992 Z: 8 3.118 1.279 0.797 0.238 0.857 0.571 CB 0.810 Z: 14 7.291 1.597 0.151 0.636 0.846 0.462 N 1.145 14 residues pruned to eliminate duplicates 7 1.858 1.648 0.693 0.619 0.667 0.167 N 0.364 ? Z: 8 2.974 1.508 0.469 0.333 0.857 0.571 CB 0.710 Z: 8 6.208 1.335 0.944 0.563 0.857 0.286 N 0.992 Z: 6 3.975 1.358 0.681 0.519 0.800 0.600 N 0.955 Z: 7 2.779 1.830 0.543 0.206 0.667 0.500 CB 0.853 4 residues pruned to eliminate duplicates 7 1.712 1.567 0.078 0.376 0.667 0.167 CB 0.708 ? Z: 6 2.899 1.465 0.352 0.510 1.000 0.600 CB 0.648 Z: 6 3.092 1.294 0.776 0.299 0.800 0.600 N 0.942 Using tripeptides from previous cycle as seeds Z: 10 6.161 1.881 0.319 0.644 0.889 0.667 CB 0.815 9 residues pruned to eliminate duplicates Z: 6 2.131 1.585 0.442 0.155 0.600 0.200 O 1.061 4 residues pruned to eliminate duplicates Z: 8 3.103 1.382 0.237 0.310 0.857 0.429 N 0.988 Z: 7 8.611 1.667 1.024 0.516 0.833 0.333 CB 1.230 7 residues pruned to eliminate duplicates Z: 15 12.894 1.873 0.411 0.538 0.857 0.643 CB 1.466 15 residues pruned to eliminate duplicates Z: 14 13.736 1.929 0.500 0.626 0.923 0.615 CB 1.267 16 residues pruned to eliminate duplicates Z: 6 5.807 1.668 0.660 0.555 0.800 0.800 N 1.111 6 residues pruned to eliminate duplicates Z: 12 12.537 1.878 0.533 0.657 0.909 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 16 12.094 1.858 0.444 0.559 0.867 0.533 CB 1.268 15 residues pruned to eliminate duplicates Z: 6 4.018 1.556 0.688 0.396 0.800 0.600 N 0.955 Z: 6 4.114 1.477 0.282 0.413 1.000 0.800 CB 1.065 4 residues pruned to eliminate duplicates Z: 13 16.373 1.791 0.646 0.820 0.917 0.833 CB 1.325 13 residues pruned to eliminate duplicates Z: 11 13.910 1.810 0.765 0.679 0.900 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 16 9.921 1.704 0.377 0.608 0.800 0.467 CB 1.232 16 residues pruned to eliminate duplicates Z: 11 10.497 1.719 0.579 0.629 0.800 0.600 CB 1.354 11 residues pruned to eliminate duplicates Z: 9 5.900 1.740 0.715 0.548 0.500 0.375 N 1.334 9 residues pruned to eliminate duplicates Z: 10 13.648 1.943 0.473 0.806 0.889 0.889 CB 1.369 10 residues pruned to eliminate duplicates Z: 13 13.383 1.781 0.725 0.585 0.833 0.667 CB 1.391 13 residues pruned to eliminate duplicates Z: 13 12.337 1.778 0.547 0.736 0.833 0.667 CB 1.257 13 residues pruned to eliminate duplicates Z: 11 13.206 1.817 0.470 0.779 0.900 0.700 CB 1.359 11 residues pruned to eliminate duplicates Z: 12 14.819 1.814 0.572 0.795 0.909 0.636 CB 1.331 12 residues pruned to eliminate duplicates Z: 13 3.785 1.721 -0.039 0.338 0.750 0.333 N 1.050 7 residues pruned to eliminate duplicates Z: 8 6.948 1.710 0.350 0.759 1.000 0.714 CB 0.904 9 residues pruned to eliminate duplicates Z: 10 5.259 1.536 0.227 0.630 0.889 0.444 CB 0.927 13 residues pruned to eliminate duplicates Z: 8 7.508 1.722 0.635 0.620 0.857 0.429 CB 1.050 9 residues pruned to eliminate duplicates Z: 9 4.715 1.668 -0.032 0.682 0.875 0.375 CB 0.998 8 residues pruned to eliminate duplicates Z: 9 4.700 1.678 0.315 0.508 0.875 0.500 CB 0.854 9 residues pruned to eliminate duplicates Z: 10 6.129 1.697 0.229 0.469 0.889 0.333 CB 1.137 9 residues pruned to eliminate duplicates Z: 14 15.462 1.673 0.647 0.666 0.923 0.538 CB 1.446 13 residues pruned to eliminate duplicates Z: 12 15.506 1.832 0.566 0.734 1.000 0.636 CB 1.320 13 residues pruned to eliminate duplicates Z: 12 9.028 1.851 0.729 0.387 0.727 0.455 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 10.318 1.885 0.417 0.536 0.750 0.500 N 1.435 13 residues pruned to eliminate duplicates Z: 11 10.386 1.884 0.650 0.542 0.700 0.400 N 1.449 11 residues pruned to eliminate duplicates Z: 11 10.538 1.941 0.637 0.605 0.700 0.600 N 1.356 11 residues pruned to eliminate duplicates Z: 17 8.236 1.810 0.562 0.454 0.625 0.438 N 1.222 17 residues pruned to eliminate duplicates Z: 9 9.644 1.904 0.615 0.357 0.875 0.250 N 1.478 8 residues pruned to eliminate duplicates Z: 14 12.220 1.772 0.348 0.677 0.923 0.462 CB 1.306 14 residues pruned to eliminate duplicates Z: 21 9.893 1.757 0.702 0.452 0.650 0.500 N 1.195 14 residues pruned to eliminate duplicates Z: 18 10.882 1.707 0.507 0.653 0.765 0.412 N 1.164 20 residues pruned to eliminate duplicates Z: 19 11.621 1.710 0.459 0.627 0.778 0.333 N 1.253 18 residues pruned to eliminate duplicates Z: 7 6.825 1.659 0.743 0.700 0.833 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 8 3.999 1.628 0.804 0.395 0.571 0.286 CB 1.007 8 residues pruned to eliminate duplicates Z: 10 3.389 1.476 0.422 0.331 0.667 0.444 CA 0.971 8 residues pruned to eliminate duplicates Z: 6 5.194 1.560 0.124 0.738 1.000 0.800 CB 1.070 Z: 9 6.252 1.436 0.672 0.618 0.875 0.375 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 4.258 1.498 0.826 0.495 0.833 0.333 O 0.766 7 residues pruned to eliminate duplicates Z: 7 6.355 1.532 0.671 0.545 0.833 0.500 O 1.164 8 residues pruned to eliminate duplicates Z: 6 5.580 1.514 0.846 0.345 1.000 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 13 7.659 1.935 0.223 0.381 0.833 0.167 CB 1.273 13 residues pruned to eliminate duplicates Z: 14 7.599 1.874 0.116 0.410 0.846 0.462 CB 1.309 14 residues pruned to eliminate duplicates Z: 17 10.301 1.841 0.517 0.514 0.688 0.438 CB 1.322 17 residues pruned to eliminate duplicates Z: 6 2.979 1.066 0.872 0.453 1.000 0.800 N 0.701 6 residues pruned to eliminate duplicates Z: 11 9.312 2.043 0.226 0.481 0.900 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 10 7.123 2.015 0.148 0.432 0.889 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 14 8.624 1.933 0.225 0.438 0.846 0.462 CB 1.273 14 residues pruned to eliminate duplicates Z: 6 14.783 2.001 0.555 0.853 1.000 0.800 N 1.570 6 residues pruned to eliminate duplicates Z: 11 6.476 1.857 0.369 0.322 0.800 0.300 CB 1.226 11 residues pruned to eliminate duplicates Z: 18 5.602 1.665 0.399 0.324 0.765 0.412 CB 0.926 12 residues pruned to eliminate duplicates Z: 6 17.253 2.020 0.879 0.825 1.000 0.800 N 1.534 6 residues pruned to eliminate duplicates Z: 9 7.546 1.947 -0.098 0.768 0.875 0.750 CB 1.369 10 residues pruned to eliminate duplicates Z: 9 7.019 1.781 0.027 0.740 0.875 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 12 8.962 1.814 0.203 0.546 0.909 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 9 9.984 1.748 0.452 0.783 0.875 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 8.990 1.736 0.361 0.791 1.000 0.667 N 1.204 7 residues pruned to eliminate duplicates Z: 6 4.980 1.637 0.357 0.731 1.000 0.800 CA 0.815 6 residues pruned to eliminate duplicates Z: 7 3.475 1.486 0.458 0.291 0.833 0.167 CB 0.993 Z: 6 2.166 1.497 0.687 0.284 0.600 0.600 CB 0.815 6 residues pruned to eliminate duplicates Z: 9 2.986 1.488 0.871 0.118 0.625 0.375 CB 0.982 Z: 7 7.477 1.933 0.133 0.561 1.000 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 8.899 1.970 0.587 0.493 0.833 0.333 CB 1.404 7 residues pruned to eliminate duplicates Z: 8 9.329 1.881 0.251 0.563 1.000 0.429 CB 1.410 7 residues pruned to eliminate duplicates Z: 7 9.161 1.973 0.175 0.518 1.000 0.333 CB 1.584 7 residues pruned to eliminate duplicates Z: 8 4.422 1.797 0.283 0.353 0.714 0.286 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 9.266 1.993 0.290 0.760 0.833 0.667 CB 1.401 15 residues pruned to eliminate duplicates Z: 7 14.235 2.008 0.384 0.820 1.000 0.500 CB 1.585 7 residues pruned to eliminate duplicates Z: 7 14.410 1.990 0.340 0.829 1.000 0.833 CB 1.660 7 residues pruned to eliminate duplicates Z: 10 9.905 1.742 0.401 0.686 1.000 0.556 CB 1.141 10 residues pruned to eliminate duplicates Z: 8 8.027 1.828 0.183 0.724 1.000 0.286 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 8.589 1.791 0.445 0.686 0.857 0.571 CB 1.234 8 residues pruned to eliminate duplicates Z: 8 13.784 1.902 0.513 0.819 1.000 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 8 4.880 1.798 0.411 0.454 0.714 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 7 10.519 1.946 0.745 0.547 0.833 0.333 CB 1.450 7 residues pruned to eliminate duplicates Z: 7 9.315 1.885 0.229 0.728 0.833 0.667 CB 1.605 7 residues pruned to eliminate duplicates Z: 9 13.633 1.841 0.753 0.775 0.875 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 20.253 1.916 0.757 0.870 1.000 0.857 CB 1.659 8 residues pruned to eliminate duplicates Z: 8 13.929 1.955 0.614 0.753 0.857 0.714 CB 1.554 8 residues pruned to eliminate duplicates Z: 7 4.071 1.839 0.388 0.629 0.833 0.333 N 0.692 7 residues pruned to eliminate duplicates Z: 10 7.093 1.798 0.747 0.412 0.889 0.111 N 0.928 8 residues pruned to eliminate duplicates Z: 9 10.050 1.743 0.499 0.833 1.000 0.625 CB 1.021 17 residues pruned to eliminate duplicates Z: 11 15.607 1.800 0.757 0.887 1.000 0.900 CB 1.125 18 residues pruned to eliminate duplicates Z: 10 16.538 1.821 0.695 0.815 1.000 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 9 14.862 1.946 0.457 0.896 1.000 0.875 CB 1.328 9 residues pruned to eliminate duplicates Z: 13 14.313 1.800 0.666 0.615 1.000 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 13 13.471 1.702 0.568 0.661 1.000 0.667 CB 1.256 13 residues pruned to eliminate duplicates Z: 6 4.560 1.561 0.425 0.683 0.800 0.800 CB 0.970 6 residues pruned to eliminate duplicates Z: 8 6.348 1.744 0.311 0.678 0.714 0.286 CB 1.246 8 residues pruned to eliminate duplicates Z: 8 7.396 1.821 0.289 0.616 1.000 0.571 N 1.067 8 residues pruned to eliminate duplicates Z: 8 17.087 2.001 0.436 0.849 1.000 0.714 CB 1.666 8 residues pruned to eliminate duplicates Z: 9 17.900 1.953 0.576 0.816 1.000 0.500 CB 1.563 9 residues pruned to eliminate duplicates Z: 14 6.955 1.680 0.645 0.221 0.692 0.308 N 1.397 14 residues pruned to eliminate duplicates Z: 10 7.316 1.941 0.306 0.511 0.778 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 7 7.913 1.892 0.893 0.578 0.833 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 9.856 2.051 0.939 0.595 0.800 0.200 N 1.265 6 residues pruned to eliminate duplicates Z: 9 5.268 1.735 0.686 0.557 0.750 0.500 CB 0.803 9 residues pruned to eliminate duplicates Z: 38 14.338 1.899 0.372 0.501 0.838 0.378 CB 1.078 38 residues pruned to eliminate duplicates Z: 28 17.111 2.023 0.350 0.613 0.852 0.481 CB 1.271 28 residues pruned to eliminate duplicates Z: 26 20.010 2.023 0.360 0.619 0.880 0.480 CB 1.477 22 residues pruned to eliminate duplicates Z: 17 16.350 1.985 0.407 0.769 0.938 0.562 CB 1.230 17 residues pruned to eliminate duplicates Z: 24 19.591 2.136 0.438 0.649 0.826 0.522 CB 1.401 24 residues pruned to eliminate duplicates Z: 27 19.787 2.069 0.422 0.576 0.846 0.462 CB 1.449 27 residues pruned to eliminate duplicates Z: 24 16.727 2.096 0.368 0.567 0.826 0.522 CB 1.380 24 residues pruned to eliminate duplicates Z: 18 12.408 2.016 0.487 0.556 0.824 0.412 CB 1.154 18 residues pruned to eliminate duplicates Z: 27 18.519 2.043 0.399 0.545 0.846 0.385 CB 1.437 27 residues pruned to eliminate duplicates Z: 15 10.956 2.185 0.179 0.573 0.714 0.571 CB 1.483 15 residues pruned to eliminate duplicates Z: 20 11.984 1.985 0.170 0.553 0.842 0.526 CB 1.335 20 residues pruned to eliminate duplicates Z: 22 16.813 2.096 0.361 0.591 0.810 0.524 CB 1.456 22 residues pruned to eliminate duplicates Z: 19 11.098 1.995 0.190 0.497 0.833 0.444 CB 1.327 19 residues pruned to eliminate duplicates Z: 24 16.444 2.007 0.431 0.555 0.870 0.478 CB 1.302 24 residues pruned to eliminate duplicates Z: 29 18.585 2.028 0.363 0.553 0.857 0.536 CB 1.407 29 residues pruned to eliminate duplicates Z: 26 15.786 2.034 0.339 0.552 0.880 0.360 CB 1.252 26 residues pruned to eliminate duplicates Z: 30 14.599 1.948 0.320 0.463 0.828 0.379 CB 1.322 30 residues pruned to eliminate duplicates Z: 30 12.430 1.930 0.358 0.444 0.690 0.379 CB 1.354 30 residues pruned to eliminate duplicates Z: 31 20.685 1.986 0.387 0.575 0.867 0.500 CB 1.471 31 residues pruned to eliminate duplicates Z: 15 7.696 1.819 0.124 0.465 0.857 0.286 CB 1.216 15 residues pruned to eliminate duplicates Z: 34 15.525 1.917 0.492 0.486 0.788 0.394 CB 1.217 34 residues pruned to eliminate duplicates Z: 7 5.803 1.717 0.311 0.412 0.833 0.167 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 7.681 2.017 0.363 0.440 0.857 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 6 8.470 1.894 0.294 0.689 1.000 0.800 N 1.300 6 residues pruned to eliminate duplicates Z: 7 6.050 2.031 0.192 0.552 0.667 0.500 CB 1.454 7 residues pruned to eliminate duplicates Z: 7 8.648 1.939 0.510 0.418 1.000 0.333 CB 1.313 8 residues pruned to eliminate duplicates Z: 7 7.629 1.714 0.590 0.615 0.833 0.333 N 1.230 7 residues pruned to eliminate duplicates Z: 6 7.752 1.997 0.492 0.624 0.800 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 11 6.132 1.849 0.310 0.385 0.700 0.400 CB 1.293 11 residues pruned to eliminate duplicates Z: 9 5.143 1.823 0.505 0.398 0.625 0.125 N 1.181 9 residues pruned to eliminate duplicates Z: 7 2.465 1.412 0.359 0.203 0.833 0.333 N 0.895 Z: 10 4.949 1.676 0.796 0.352 0.667 0.444 CB 0.965 17 residues pruned to eliminate duplicates Z: 13 4.436 1.682 0.196 0.303 0.750 0.583 N 1.057 13 residues pruned to eliminate duplicates Z: 12 11.609 1.951 0.331 0.610 0.818 0.455 N 1.483 12 residues pruned to eliminate duplicates Z: 6 7.243 2.030 0.216 0.529 0.800 0.400 O 1.595 5 residues pruned to eliminate duplicates Z: 12 7.513 1.773 0.187 0.608 0.909 0.364 CB 1.068 12 residues pruned to eliminate duplicates Z: 9 3.579 1.641 0.292 0.477 0.500 0.125 N 1.222 9 residues pruned to eliminate duplicates Z: 16 11.049 1.846 0.508 0.518 0.733 0.267 CB 1.374 16 residues pruned to eliminate duplicates Z: 14 8.822 1.702 0.395 0.688 0.692 0.308 CB 1.253 14 residues pruned to eliminate duplicates Z: 13 15.372 1.965 0.563 0.666 0.917 0.333 CB 1.352 13 residues pruned to eliminate duplicates Z: 12 7.805 1.628 0.836 0.675 0.636 0.091 N 1.053 12 residues pruned to eliminate duplicates Z: 16 11.935 1.859 0.472 0.651 0.800 0.533 CB 1.224 16 residues pruned to eliminate duplicates Z: 23 16.090 1.794 0.502 0.644 0.864 0.545 CB 1.289 25 residues pruned to eliminate duplicates Z: 14 14.548 1.842 0.570 0.784 0.846 0.846 CB 1.284 14 residues pruned to eliminate duplicates Z: 21 13.216 1.895 0.407 0.702 0.750 0.650 CB 1.230 21 residues pruned to eliminate duplicates Z: 18 11.759 1.808 0.518 0.638 0.765 0.471 CB 1.194 18 residues pruned to eliminate duplicates Z: 19 10.080 1.678 0.602 0.471 0.778 0.278 N 1.170 19 residues pruned to eliminate duplicates Z: 13 9.997 1.645 0.510 0.513 0.917 0.417 N 1.251 13 residues pruned to eliminate duplicates Z: 18 7.761 1.730 0.378 0.421 0.706 0.529 CB 1.214 18 residues pruned to eliminate duplicates Z: 10 9.905 1.714 0.541 0.496 0.889 0.444 O 1.411 10 residues pruned to eliminate duplicates Z: 8 4.895 1.799 0.096 0.529 0.714 0.429 CB 1.275 8 residues pruned to eliminate duplicates Z: 9 7.213 1.669 0.661 0.550 0.750 0.625 CB 1.168 9 residues pruned to eliminate duplicates Z: 13 6.827 1.572 0.652 0.374 0.750 0.333 CB 1.159 13 residues pruned to eliminate duplicates Z: 7 6.827 1.590 0.338 0.770 1.000 1.000 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 6.569 1.614 0.729 0.663 0.833 0.500 CB 0.992 7 residues pruned to eliminate duplicates Z: 6 5.167 1.626 0.218 0.839 1.000 0.800 CB 0.871 6 residues pruned to eliminate duplicates Z: 7 4.668 1.677 0.225 0.693 1.000 0.667 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 4.200 1.608 0.127 0.705 1.000 0.400 CB 0.861 6 residues pruned to eliminate duplicates 8 1.474 1.559 0.359 0.232 0.857 0.143 CB 0.419 ? Z: 13 8.169 1.948 0.188 0.460 0.833 0.583 CB 1.273 13 residues pruned to eliminate duplicates Z: 14 8.392 1.976 0.055 0.543 0.923 0.692 CB 1.160 14 residues pruned to eliminate duplicates Z: 14 10.784 1.988 0.287 0.552 0.923 0.692 CB 1.203 25 residues pruned to eliminate duplicates Z: 8 15.511 2.013 0.862 0.694 0.857 0.429 N 1.529 8 residues pruned to eliminate duplicates Z: 9 11.849 1.825 0.533 0.867 0.875 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 12 9.825 1.808 0.707 0.456 0.727 0.182 N 1.380 12 residues pruned to eliminate duplicates Z: 9 6.793 1.874 0.500 0.569 0.625 0.250 N 1.279 9 residues pruned to eliminate duplicates Z: 12 11.217 1.735 0.839 0.581 0.727 0.364 N 1.349 12 residues pruned to eliminate duplicates Z: 15 7.179 1.645 0.536 0.395 0.643 0.286 CB 1.319 15 residues pruned to eliminate duplicates Z: 11 9.531 1.781 0.792 0.573 0.600 0.300 N 1.466 9 residues pruned to eliminate duplicates Z: 11 10.207 1.698 0.803 0.839 0.800 0.500 CB 0.985 11 residues pruned to eliminate duplicates 303 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 6 D: 14 E: 8 F: 9 G: 14 H: 6 I: 13 J: 19 K: 8 L: 17 M: 8 N: 8 O: 9 P: 8 Q: 11 R: 9 S: 29 T: 9 U: 26 V: 23 W: 10 X: 16 CC for partial structure against native data = 13.98 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.493, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3112 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 680 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.251 1.897 0.492 0.759 1.000 0.500 N 1.060 B: 15 9.353 1.849 0.458 0.484 0.786 0.357 CB 1.199 C: 15 13.166 1.949 0.329 0.534 0.929 0.500 CB 1.415 15 residues pruned to eliminate duplicates D: 9 3.572 1.568 0.271 0.416 0.625 0.375 CB 1.107 E: 6 3.044 1.745 0.324 0.433 0.600 0.400 CB 1.052 F: 16 17.594 1.666 0.725 0.851 1.000 0.733 CB 1.170 G: 10 9.251 1.460 0.892 0.671 0.778 0.333 N 1.225 H: 14 5.201 1.836 0.004 0.504 0.846 0.692 CB 0.921 I: 10 14.647 1.984 0.435 0.659 1.000 0.556 N 1.480 10 residues pruned to eliminate duplicates J: 6 2.019 1.719 0.131 0.575 0.800 0.600 CB 0.540 K: 7 5.473 1.770 0.317 0.589 0.667 0.333 CB 1.320 7 residues pruned to eliminate duplicates L: 7 11.251 2.011 0.617 0.784 0.833 0.833 N 1.320 7 residues pruned to eliminate duplicates M: 9 10.924 2.023 0.413 0.808 1.000 0.750 CB 1.033 N: 15 14.204 2.049 0.321 0.700 0.857 0.643 CB 1.364 9 residues pruned to eliminate duplicates O: 7 9.957 1.875 0.269 0.817 0.833 0.833 N 1.557 P: 6 11.988 1.774 1.022 0.791 0.800 0.400 CA 1.447 Q: 13 16.379 1.816 0.489 0.897 1.000 0.917 CB 1.252 R: 6 4.151 1.644 0.464 0.829 1.000 1.000 CB 0.580 S: 16 11.525 1.785 0.350 0.500 0.867 0.467 CB 1.424 16 residues pruned to eliminate duplicates T: 8 4.979 1.852 0.478 0.622 0.857 0.429 CB 0.715 U: 6 10.072 1.803 0.515 0.823 0.800 0.800 CB 1.558 8 residues pruned to eliminate duplicates V: 6 3.719 1.870 0.368 0.576 0.600 0.400 CB 1.007 W: 6 7.519 1.683 0.816 0.723 0.600 0.600 O 1.498 X: 17 12.384 2.001 0.360 0.573 0.750 0.562 N 1.414 10 residues pruned to eliminate duplicates Y: 6 6.716 1.822 0.770 0.654 0.600 0.400 O 1.345 6 residues pruned to eliminate duplicates Z: 15 17.162 2.054 0.203 0.863 1.000 0.857 CB 1.362 15 residues pruned to eliminate duplicates Z: 6 3.256 1.847 0.364 0.754 0.800 0.400 CB 0.576 Z: 16 18.261 1.686 1.029 0.845 0.933 0.667 CB 1.098 16 residues pruned to eliminate duplicates Z: 12 4.300 1.406 0.131 0.533 0.818 0.455 N 0.965 Z: 8 12.163 1.983 0.682 0.890 1.000 1.000 CB 0.992 5 residues pruned to eliminate duplicates Z: 12 6.879 1.878 0.239 0.705 1.000 0.818 CB 0.740 Z: 6 5.403 1.793 0.417 0.418 0.800 0.600 CB 1.295 Z: 13 9.545 1.868 0.335 0.637 0.833 0.667 CB 1.166 14 residues pruned to eliminate duplicates Z: 11 14.004 1.971 0.335 0.796 1.000 0.900 CB 1.298 11 residues pruned to eliminate duplicates Z: 6 5.428 2.065 0.150 0.421 0.800 0.400 CB 1.388 Z: 13 16.375 1.855 0.577 0.796 1.000 0.667 CB 1.246 13 residues pruned to eliminate duplicates Z: 7 7.527 1.687 0.771 0.693 0.667 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 13 10.881 1.665 0.342 0.729 1.000 0.500 O 1.143 13 residues pruned to eliminate duplicates Z: 11 13.408 1.946 0.278 0.836 0.900 0.900 O 1.418 12 residues pruned to eliminate duplicates Z: 10 8.105 2.045 0.086 0.763 0.889 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 6 6.135 1.709 0.910 0.424 0.800 0.400 O 1.136 Z: 8 4.311 1.645 0.100 0.503 0.714 0.429 CB 1.258 Z: 9 4.968 1.699 0.690 0.774 0.875 0.625 CB 0.549 Z: 7 12.108 1.845 0.363 0.767 1.000 0.667 N 1.552 6 residues pruned to eliminate duplicates Z: 7 7.766 1.881 0.259 0.706 1.000 0.833 CB 1.110 Z: 7 12.644 1.890 0.483 0.819 1.000 0.833 CB 1.397 7 residues pruned to eliminate duplicates Z: 7 6.962 1.943 0.366 0.543 1.000 0.333 CB 1.027 Z: 7 6.116 1.806 0.114 0.881 0.833 0.833 CB 1.079 6 residues pruned to eliminate duplicates Z: 7 6.686 1.677 0.318 0.747 1.000 0.500 N 0.990 Z: 7 5.927 2.065 -0.009 0.593 0.833 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 9 10.154 1.976 0.270 0.858 0.875 0.875 CB 1.204 4 residues pruned to eliminate duplicates Z: 10 6.174 1.709 0.315 0.364 0.778 0.444 CB 1.362 Z: 13 9.009 1.796 0.380 0.532 0.667 0.583 CB 1.525 10 residues pruned to eliminate duplicates Z: 8 4.617 1.783 0.494 0.349 0.714 0.429 CB 1.080 Z: 17 17.815 1.948 0.281 0.827 0.938 0.688 CB 1.435 17 residues pruned to eliminate duplicates 7 1.968 1.358 0.531 0.249 0.500 0.333 O 1.032 ? Z: 14 15.393 1.772 0.570 0.881 0.923 0.846 CB 1.204 14 residues pruned to eliminate duplicates Z: 11 11.747 1.799 0.685 0.866 0.900 0.600 CB 0.997 10 residues pruned to eliminate duplicates Z: 11 3.918 1.647 0.267 0.520 0.700 0.500 CB 0.831 8 residues pruned to eliminate duplicates Z: 8 3.942 1.602 0.411 0.183 0.857 0.286 O 1.126 Z: 6 6.635 1.691 0.552 0.442 0.800 0.400 CB 1.501 Z: 9 11.942 1.988 0.314 0.787 0.875 0.750 CB 1.436 9 residues pruned to eliminate duplicates Z: 11 3.921 1.558 0.188 0.739 0.900 0.600 CB 0.601 Z: 16 15.958 1.804 0.750 0.865 0.867 0.733 CB 1.103 16 residues pruned to eliminate duplicates Z: 12 6.606 1.598 0.358 0.641 0.818 0.727 CB 0.983 Z: 10 6.363 1.662 0.030 0.719 1.000 0.778 CB 1.016 Z: 16 14.624 2.028 0.180 0.767 0.933 0.867 CB 1.335 16 residues pruned to eliminate duplicates Z: 14 13.421 1.786 0.759 0.599 0.846 0.692 CB 1.274 12 residues pruned to eliminate duplicates Z: 7 2.436 1.615 0.411 0.241 0.500 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 9 6.423 1.968 0.272 0.281 0.750 0.375 CB 1.548 9 residues pruned to eliminate duplicates Z: 13 5.300 1.670 0.432 0.480 0.750 0.583 CB 0.870 Z: 7 6.235 1.590 0.182 0.536 1.000 0.833 N 1.307 Z: 11 6.731 1.995 0.244 0.274 0.800 0.500 CB 1.385 11 residues pruned to eliminate duplicates Z: 6 2.054 1.381 0.055 0.744 1.000 0.800 N 0.506 6 residues pruned to eliminate duplicates Z: 14 14.192 1.836 0.407 0.910 0.923 0.769 CB 1.171 15 residues pruned to eliminate duplicates Z: 8 4.702 1.702 0.289 0.678 0.857 0.857 CB 0.802 Z: 6 3.062 1.168 0.287 0.756 0.800 0.600 CB 0.907 Z: 6 6.188 1.681 0.100 0.868 1.000 1.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 5.593 1.537 0.478 0.613 1.000 0.500 CB 0.903 Z: 6 2.939 1.372 0.303 0.589 0.800 0.600 CB 0.844 6 residues pruned to eliminate duplicates Z: 8 10.450 1.893 0.345 0.671 0.857 0.571 CB 1.544 7 residues pruned to eliminate duplicates Z: 9 8.251 1.943 0.152 0.637 0.750 0.500 CB 1.528 9 residues pruned to eliminate duplicates Z: 9 8.879 1.825 0.357 0.821 0.875 0.750 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 15.795 1.891 0.593 0.890 1.000 0.667 O 1.541 9 residues pruned to eliminate duplicates Z: 7 3.976 1.857 0.284 0.245 0.833 0.500 CB 1.097 Z: 12 5.329 1.681 0.095 0.378 0.818 0.273 CB 1.215 8 residues pruned to eliminate duplicates Z: 13 8.143 1.645 0.801 0.573 0.833 0.500 CB 0.887 11 residues pruned to eliminate duplicates Z: 7 2.983 1.570 0.519 0.268 0.667 0.333 CB 0.997 Z: 6 4.749 1.430 0.691 0.287 1.000 0.600 N 1.117 Z: 11 7.826 1.801 0.224 0.502 0.800 0.300 N 1.400 Z: 12 7.569 1.613 0.340 0.416 1.000 0.545 CB 1.152 13 residues pruned to eliminate duplicates Z: 6 2.086 1.759 0.239 0.319 0.800 0.400 CB 0.653 Z: 9 3.569 1.717 0.232 0.239 0.750 0.625 CB 1.077 Z: 12 3.887 1.475 0.098 0.276 0.818 0.545 O 1.139 Z: 10 9.280 1.568 0.728 0.844 0.667 0.333 CB 1.274 10 residues pruned to eliminate duplicates Z: 7 4.316 1.696 0.015 0.788 1.000 0.833 CB 0.795 5 residues pruned to eliminate duplicates Z: 8 13.667 1.854 0.838 0.826 0.714 0.571 CB 1.600 8 residues pruned to eliminate duplicates Z: 11 4.411 1.695 0.329 0.498 0.700 0.300 CB 0.886 24 residues pruned to eliminate duplicates Z: 7 2.725 1.432 0.980 0.243 0.667 0.500 N 0.792 Z: 7 3.994 1.585 0.115 0.512 0.833 0.833 CB 1.093 Z: 7 2.827 1.410 0.081 0.387 0.833 0.500 CB 1.024 5 residues pruned to eliminate duplicates Z: 7 3.798 1.664 0.296 0.618 0.833 0.667 CB 0.772 Z: 8 9.252 1.950 0.021 0.727 1.000 0.571 CB 1.431 12 residues pruned to eliminate duplicates Z: 8 3.465 1.178 0.473 0.721 0.857 0.571 CB 0.721 Z: 10 6.978 1.837 0.219 0.397 0.889 0.444 CB 1.303 Z: 7 3.123 1.514 0.504 0.352 0.833 0.500 CB 0.789 Z: 6 6.152 1.660 0.863 0.756 0.800 0.800 N 0.885 Z: 9 3.013 1.457 0.575 0.218 0.625 0.500 CB 1.035 Z: 6 2.272 1.359 0.340 0.210 0.800 0.200 O 0.982 Z: 8 3.420 1.485 0.574 0.485 0.714 0.714 CB 0.786 Z: 11 4.888 1.713 0.289 0.436 0.600 0.300 N 1.247 11 residues pruned to eliminate duplicates Z: 10 2.691 1.489 0.023 0.246 0.889 0.444 CB 0.888 Z: 8 2.435 1.675 -0.116 0.605 0.857 0.857 CB 0.656 Z: 14 14.187 1.737 0.463 0.839 0.923 0.769 CB 1.253 14 residues pruned to eliminate duplicates Z: 7 4.682 1.833 0.304 0.688 1.000 0.667 CB 0.673 Z: 9 11.725 1.821 0.582 0.609 0.875 0.625 CB 1.483 6 residues pruned to eliminate duplicates Z: 17 4.712 1.485 0.367 0.382 0.750 0.375 N 0.877 Z: 6 2.624 1.709 0.352 0.587 0.800 0.600 CB 0.584 6 residues pruned to eliminate duplicates Z: 10 8.499 1.730 0.387 0.652 0.778 0.667 N 1.318 17 residues pruned to eliminate duplicates Z: 9 3.379 1.607 0.187 0.276 0.750 0.375 CB 1.077 Z: 20 9.662 1.721 0.526 0.387 0.789 0.158 N 1.205 20 residues pruned to eliminate duplicates Z: 13 17.484 1.818 0.763 0.854 1.000 0.750 CB 1.164 13 residues pruned to eliminate duplicates Z: 13 9.000 1.571 0.619 0.486 0.833 0.500 N 1.243 13 residues pruned to eliminate duplicates Z: 11 5.161 1.302 0.391 0.447 0.900 0.400 O 1.057 Z: 8 7.839 1.908 0.088 0.844 1.000 0.857 CB 1.061 6 1.899 1.403 -0.154 0.425 0.800 0.400 CB 0.968 ? Z: 8 2.081 1.374 0.252 0.263 0.857 0.571 O 0.699 Z: 16 6.410 1.683 0.476 0.321 0.800 0.333 CB 1.015 Z: 6 4.833 1.441 0.237 0.743 1.000 0.400 CB 0.975 Z: 8 6.230 1.738 0.135 0.615 0.857 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 9 7.684 1.868 0.222 0.580 0.875 0.875 CB 1.259 23 residues pruned to eliminate duplicates Z: 11 6.216 1.891 0.038 0.815 1.000 0.900 CB 0.762 11 residues pruned to eliminate duplicates Z: 7 7.651 1.767 0.121 0.706 1.000 0.833 CB 1.308 Z: 6 8.476 1.725 0.232 0.759 1.000 0.400 O 1.417 5 residues pruned to eliminate duplicates Z: 6 3.458 1.396 0.552 0.284 1.000 0.800 O 0.910 Z: 7 4.611 1.767 0.556 0.669 0.500 0.500 N 1.171 7 residues pruned to eliminate duplicates Z: 8 3.507 1.522 0.836 0.218 0.714 0.429 CB 0.925 Z: 11 9.487 2.031 0.048 0.657 0.900 0.600 CB 1.353 11 residues pruned to eliminate duplicates Z: 7 3.451 1.574 0.787 0.555 0.833 0.667 CB 0.570 6 residues pruned to eliminate duplicates Z: 7 2.497 1.759 0.186 0.691 1.000 0.667 CB 0.410 6 residues pruned to eliminate duplicates Z: 9 4.430 1.582 0.462 0.413 0.625 0.250 CB 1.187 Z: 11 3.354 1.562 0.504 0.459 0.800 0.400 CB 0.589 5 residues pruned to eliminate duplicates Z: 10 4.519 1.625 0.186 0.363 1.000 0.556 CB 0.905 Z: 6 5.533 1.294 1.006 0.775 1.000 0.600 CB 0.748 Z: 6 4.327 1.566 0.099 0.822 1.000 0.400 CB 0.850 6 residues pruned to eliminate duplicates Z: 6 2.020 1.190 0.478 0.297 0.800 0.400 O 0.805 Z: 6 4.515 1.140 0.673 0.657 1.000 0.200 CB 0.915 Z: 7 2.352 1.264 0.392 0.235 0.833 0.333 CB 0.891 6 1.895 1.398 0.210 0.371 0.600 0.600 CB 0.959 ? Z: 7 6.111 1.594 0.318 0.628 1.000 0.667 CB 1.052 6 residues pruned to eliminate duplicates Z: 7 2.206 1.427 0.151 0.554 0.833 0.500 CB 0.624 7 1.696 1.355 0.287 0.258 0.667 0.500 CB 0.785 ? Z: 6 4.879 1.650 -0.071 0.742 1.000 0.800 CB 1.145 6 1.555 1.618 0.154 0.536 0.800 0.600 CB 0.449 ? Z: 11 12.188 1.757 0.471 0.721 1.000 0.700 CB 1.221 10 residues pruned to eliminate duplicates Z: 7 6.838 1.645 0.455 0.631 0.833 0.500 CB 1.238 Z: 11 9.669 1.701 0.400 0.864 0.800 0.700 CB 1.177 11 residues pruned to eliminate duplicates Z: 8 2.207 1.280 0.585 0.300 0.857 0.571 CB 0.599 Z: 7 4.569 1.689 0.000 0.313 1.000 0.500 CB 1.359 Z: 6 2.238 1.473 0.198 0.477 0.800 0.600 CB 0.726 Z: 9 6.561 1.424 0.577 0.737 1.000 0.750 CB 0.835 Z: 7 2.901 1.480 0.051 0.246 0.833 0.667 O 1.224 6 1.594 1.360 0.654 0.294 0.600 0.400 N 0.665 ? Z: 18 13.200 1.712 0.766 0.791 0.941 0.588 CB 0.872 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.277 1.439 0.430 0.397 1.000 0.800 CA 1.278 6 residues pruned to eliminate duplicates Z: 9 11.688 1.708 0.425 0.744 1.000 0.875 CB 1.365 16 residues pruned to eliminate duplicates Z: 8 4.072 1.701 0.187 0.545 0.714 0.429 N 1.022 8 residues pruned to eliminate duplicates Z: 12 4.353 1.516 0.220 0.392 0.727 0.364 CB 1.094 12 residues pruned to eliminate duplicates Z: 7 5.155 1.784 -0.079 0.493 1.000 0.667 N 1.289 7 residues pruned to eliminate duplicates Z: 10 4.999 1.543 0.273 0.426 0.889 0.556 N 1.030 11 residues pruned to eliminate duplicates Z: 12 13.011 1.911 0.500 0.848 0.909 0.818 CB 1.117 12 residues pruned to eliminate duplicates Z: 9 4.956 1.798 0.597 0.300 0.750 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 10 4.828 1.641 0.367 0.456 0.778 0.333 CB 0.964 10 residues pruned to eliminate duplicates Z: 13 17.578 1.745 0.734 0.784 0.917 0.833 CB 1.425 13 residues pruned to eliminate duplicates Z: 15 12.152 1.783 0.660 0.646 0.857 0.643 CB 1.118 15 residues pruned to eliminate duplicates Z: 13 15.851 1.838 0.843 0.732 1.000 0.417 CB 1.096 13 residues pruned to eliminate duplicates Z: 13 16.152 1.894 0.979 0.733 0.917 0.833 CB 1.100 13 residues pruned to eliminate duplicates Z: 15 13.636 1.798 0.806 0.692 0.857 0.571 CB 1.098 15 residues pruned to eliminate duplicates Z: 13 13.588 1.801 0.774 0.693 0.750 0.583 CB 1.372 13 residues pruned to eliminate duplicates Z: 14 20.294 1.862 0.873 0.838 0.923 0.923 CB 1.307 14 residues pruned to eliminate duplicates Z: 14 17.427 1.892 0.641 0.871 0.846 0.769 CB 1.341 14 residues pruned to eliminate duplicates Z: 23 20.938 1.658 0.951 0.664 0.955 0.682 CB 1.242 14 residues pruned to eliminate duplicates Z: 7 3.414 1.479 0.845 0.268 0.667 0.333 N 0.998 Z: 6 5.916 1.623 0.948 0.330 0.800 0.600 CA 1.260 Z: 6 5.134 1.526 0.619 0.458 1.000 0.800 CA 0.970 Z: 6 2.853 1.512 0.344 0.396 0.800 0.600 CA 0.876 6 residues pruned to eliminate duplicates Z: 12 11.085 1.991 0.425 0.538 0.818 0.545 CB 1.387 12 residues pruned to eliminate duplicates Z: 6 2.923 1.395 0.298 0.299 0.800 0.400 O 1.129 6 residues pruned to eliminate duplicates Z: 13 12.933 1.920 0.630 0.581 0.917 0.333 CB 1.203 13 residues pruned to eliminate duplicates Z: 13 11.040 1.799 0.507 0.544 0.917 0.417 CB 1.227 13 residues pruned to eliminate duplicates Z: 15 13.054 1.926 0.491 0.535 0.857 0.500 CB 1.370 15 residues pruned to eliminate duplicates Z: 8 4.986 1.821 0.541 0.278 0.714 0.286 CB 1.208 8 residues pruned to eliminate duplicates Z: 14 11.681 1.947 0.392 0.621 0.846 0.538 CB 1.261 14 residues pruned to eliminate duplicates Z: 15 12.369 1.900 0.511 0.470 0.929 0.357 CB 1.278 14 residues pruned to eliminate duplicates Z: 6 4.151 1.350 0.899 0.366 1.000 0.600 N 0.836 5 residues pruned to eliminate duplicates Z: 7 3.210 1.625 -0.085 0.356 0.833 0.500 CA 1.236 7 residues pruned to eliminate duplicates Z: 10 4.845 1.806 0.196 0.443 0.778 0.333 CB 1.019 10 residues pruned to eliminate duplicates Z: 12 9.186 1.800 0.031 0.759 1.000 0.545 CB 1.186 12 residues pruned to eliminate duplicates Z: 8 3.956 1.708 0.646 0.127 0.714 0.286 CB 1.187 8 residues pruned to eliminate duplicates Z: 10 6.573 1.899 0.310 0.460 0.667 0.333 CB 1.376 10 residues pruned to eliminate duplicates Z: 14 6.466 2.000 0.151 0.411 0.615 0.462 N 1.390 26 residues pruned to eliminate duplicates Z: 13 9.187 1.929 0.512 0.480 0.750 0.333 CB 1.238 13 residues pruned to eliminate duplicates Z: 8 5.233 1.863 0.536 0.255 0.857 0.429 CB 1.069 8 residues pruned to eliminate duplicates Z: 15 5.499 1.736 0.293 0.352 0.571 0.214 N 1.345 15 residues pruned to eliminate duplicates Z: 6 5.084 1.759 -0.180 0.723 1.000 0.600 N 1.288 Z: 10 8.220 1.860 0.070 0.794 0.889 0.667 CB 1.197 16 residues pruned to eliminate duplicates Z: 13 6.853 1.702 0.247 0.470 0.833 0.333 CB 1.154 9 residues pruned to eliminate duplicates Z: 19 9.248 1.696 0.307 0.633 0.722 0.500 N 1.202 15 residues pruned to eliminate duplicates Z: 7 4.503 1.513 0.611 0.559 0.833 0.500 N 0.855 8 residues pruned to eliminate duplicates Z: 9 3.310 1.517 0.617 0.641 0.750 0.500 N 0.558 8 residues pruned to eliminate duplicates Z: 6 2.863 1.755 0.267 0.377 0.800 0.400 N 0.821 6 residues pruned to eliminate duplicates Z: 16 7.155 1.810 0.463 0.261 0.800 0.333 N 1.145 15 residues pruned to eliminate duplicates 6 1.827 1.434 1.023 0.283 0.600 0.200 CB 0.599 ? Z: 6 4.506 1.385 0.623 0.626 1.000 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 6 5.759 1.480 0.551 0.604 0.800 0.200 N 1.270 6 residues pruned to eliminate duplicates Z: 6 4.202 1.524 0.387 0.585 0.800 0.600 CB 1.025 5 residues pruned to eliminate duplicates Z: 8 8.067 1.559 0.809 0.622 0.857 0.143 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 6.059 1.570 0.631 0.603 0.714 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 6.885 1.553 0.416 0.663 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 11 9.335 1.920 0.361 0.551 0.900 0.300 CB 1.195 11 residues pruned to eliminate duplicates Z: 6 9.646 2.052 0.380 0.770 0.800 0.600 N 1.500 6 residues pruned to eliminate duplicates Z: 6 9.115 1.970 0.299 0.529 1.000 0.200 CA 1.548 6 residues pruned to eliminate duplicates Z: 7 15.329 1.872 0.648 0.815 1.000 0.833 N 1.543 7 residues pruned to eliminate duplicates Z: 7 16.237 1.845 0.867 0.857 1.000 0.833 CA 1.418 7 residues pruned to eliminate duplicates Z: 6 10.947 1.888 0.808 0.621 1.000 0.600 N 1.279 6 residues pruned to eliminate duplicates Z: 7 4.853 1.703 0.332 0.293 0.833 0.500 N 1.322 7 residues pruned to eliminate duplicates Z: 7 6.226 1.870 0.402 0.387 1.000 0.000 CB 1.093 Z: 7 5.817 1.859 0.096 0.506 1.000 0.167 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 3.514 1.498 0.330 0.241 0.750 0.250 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 8.527 1.910 0.445 0.474 0.833 0.667 CB 1.553 9 residues pruned to eliminate duplicates Z: 8 10.080 1.761 0.412 0.789 0.857 0.571 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 13.293 1.671 0.592 0.837 1.000 0.857 CB 1.414 7 residues pruned to eliminate duplicates Z: 9 7.530 1.550 0.427 0.700 0.875 0.500 N 1.146 9 residues pruned to eliminate duplicates Z: 11 9.054 1.519 0.647 0.644 0.900 0.300 N 1.111 18 residues pruned to eliminate duplicates Z: 9 11.485 1.621 0.598 0.813 1.000 0.875 CB 1.194 9 residues pruned to eliminate duplicates Z: 8 12.568 1.887 0.519 0.600 1.000 0.857 O 1.506 8 residues pruned to eliminate duplicates Z: 9 11.076 1.825 0.625 0.572 0.750 0.625 O 1.642 9 residues pruned to eliminate duplicates Z: 9 8.666 1.717 0.587 0.458 0.875 0.625 N 1.340 9 residues pruned to eliminate duplicates Z: 8 15.460 1.845 0.774 0.749 1.000 0.714 CB 1.430 9 residues pruned to eliminate duplicates Z: 9 13.623 1.793 0.689 0.761 0.875 0.625 CB 1.442 9 residues pruned to eliminate duplicates Z: 12 6.648 1.655 0.563 0.383 1.000 0.364 N 0.878 9 residues pruned to eliminate duplicates Z: 9 9.017 1.785 0.703 0.694 0.750 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 10 13.946 1.917 0.777 0.761 0.889 0.778 CB 1.218 12 residues pruned to eliminate duplicates Z: 7 8.268 1.820 0.343 0.806 1.000 0.500 CB 1.057 6 residues pruned to eliminate duplicates Z: 10 12.967 1.903 0.536 0.819 0.889 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 11.281 1.797 0.646 0.700 0.889 0.444 CB 1.191 10 residues pruned to eliminate duplicates Z: 14 10.120 1.701 0.540 0.604 1.000 0.615 CB 0.971 13 residues pruned to eliminate duplicates Z: 10 10.642 1.742 0.466 0.861 1.000 0.778 CB 1.021 10 residues pruned to eliminate duplicates Z: 9 10.618 1.894 0.352 0.762 0.875 0.750 N 1.327 8 residues pruned to eliminate duplicates Z: 8 9.888 1.956 0.544 0.743 0.857 0.571 N 1.161 7 residues pruned to eliminate duplicates Z: 8 14.698 1.923 0.675 0.876 1.000 1.000 N 1.253 9 residues pruned to eliminate duplicates Z: 7 11.367 1.930 0.513 0.816 1.000 0.667 N 1.208 7 residues pruned to eliminate duplicates Z: 7 10.548 1.930 0.745 0.723 0.833 0.667 N 1.255 7 residues pruned to eliminate duplicates Z: 6 9.212 1.955 0.516 0.623 1.000 0.800 CB 1.237 5 residues pruned to eliminate duplicates Z: 18 12.824 1.980 0.217 0.693 0.882 0.529 CB 1.227 15 residues pruned to eliminate duplicates Z: 17 17.528 2.006 0.395 0.789 0.938 0.625 CB 1.296 23 residues pruned to eliminate duplicates Z: 15 21.186 2.075 0.534 0.863 1.000 0.929 CB 1.305 16 residues pruned to eliminate duplicates Z: 16 15.096 2.014 0.368 0.804 0.933 0.667 CB 1.162 16 residues pruned to eliminate duplicates Z: 23 15.844 1.970 0.322 0.633 0.864 0.591 CB 1.326 24 residues pruned to eliminate duplicates Z: 16 15.888 2.038 0.326 0.825 0.933 0.667 CB 1.228 18 residues pruned to eliminate duplicates Z: 15 19.268 2.045 0.314 0.826 0.929 0.857 CB 1.556 15 residues pruned to eliminate duplicates Z: 25 15.398 1.911 0.435 0.549 0.875 0.333 CB 1.250 23 residues pruned to eliminate duplicates Z: 14 20.183 2.124 0.378 0.848 1.000 0.692 CB 1.419 14 residues pruned to eliminate duplicates Z: 9 14.555 2.195 0.239 0.818 1.000 0.500 CB 1.436 9 residues pruned to eliminate duplicates Z: 9 14.106 2.211 0.180 0.748 1.000 0.625 CB 1.532 9 residues pruned to eliminate duplicates Z: 18 12.377 2.033 0.283 0.523 0.824 0.353 CB 1.367 9 residues pruned to eliminate duplicates Z: 16 18.977 2.017 0.372 0.771 1.000 0.733 N 1.393 16 residues pruned to eliminate duplicates Z: 17 12.913 2.102 0.288 0.584 0.812 0.438 CB 1.353 17 residues pruned to eliminate duplicates Z: 17 8.702 1.924 0.447 0.413 0.812 0.625 CB 1.053 17 residues pruned to eliminate duplicates Z: 21 10.838 1.975 0.234 0.604 0.800 0.400 CB 1.126 21 residues pruned to eliminate duplicates Z: 11 12.921 2.089 0.186 0.630 1.000 0.700 CB 1.460 11 residues pruned to eliminate duplicates Z: 17 14.477 2.123 0.145 0.570 0.938 0.625 CB 1.483 18 residues pruned to eliminate duplicates Z: 6 4.925 1.725 0.327 0.655 0.800 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 9.862 2.106 0.310 0.541 0.833 0.333 CB 1.683 6 residues pruned to eliminate duplicates Z: 7 2.742 1.684 0.554 0.408 0.833 0.667 N 0.565 7 residues pruned to eliminate duplicates Z: 8 5.879 1.883 0.370 0.417 0.714 0.286 CB 1.315 8 residues pruned to eliminate duplicates Z: 9 5.839 1.849 0.448 0.375 0.750 0.375 CB 1.175 10 residues pruned to eliminate duplicates Z: 6 5.747 1.925 0.429 0.555 0.800 0.800 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 5.678 1.826 0.569 0.329 0.750 0.625 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 4.721 1.925 0.197 0.619 0.800 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 4.092 1.854 0.722 0.365 0.600 0.400 CB 1.103 Z: 6 7.721 1.779 0.443 0.417 1.000 0.800 CB 1.467 Z: 14 12.359 1.764 0.669 0.609 0.769 0.385 CB 1.366 14 residues pruned to eliminate duplicates Z: 11 7.765 1.928 0.275 0.317 0.800 0.200 CB 1.529 11 residues pruned to eliminate duplicates Z: 14 13.526 1.976 0.720 0.555 0.769 0.308 CB 1.360 14 residues pruned to eliminate duplicates Z: 16 8.720 1.968 0.401 0.340 0.667 0.467 CB 1.459 16 residues pruned to eliminate duplicates Z: 15 12.883 1.859 0.552 0.665 0.857 0.571 CB 1.195 15 residues pruned to eliminate duplicates Z: 13 13.598 1.996 0.621 0.556 0.833 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 12 6.508 1.997 0.492 0.450 0.545 0.455 N 1.271 12 residues pruned to eliminate duplicates Z: 14 9.422 1.884 0.237 0.638 0.846 0.615 CB 1.164 14 residues pruned to eliminate duplicates Z: 14 16.041 1.865 0.518 0.787 0.923 0.692 CB 1.322 15 residues pruned to eliminate duplicates Z: 20 15.623 1.818 0.658 0.731 0.842 0.632 CB 1.147 19 residues pruned to eliminate duplicates Z: 13 17.452 1.865 0.632 0.841 0.917 0.750 CB 1.346 13 residues pruned to eliminate duplicates Z: 15 13.186 1.902 0.376 0.722 0.857 0.571 CB 1.287 15 residues pruned to eliminate duplicates Z: 18 11.692 1.740 0.474 0.654 0.882 0.353 CB 1.086 18 residues pruned to eliminate duplicates Z: 14 14.247 1.902 0.395 0.767 0.923 0.615 N 1.273 14 residues pruned to eliminate duplicates Z: 17 9.104 1.814 0.226 0.553 0.750 0.438 N 1.296 17 residues pruned to eliminate duplicates Z: 15 9.296 1.858 0.483 0.497 0.786 0.500 CB 1.150 15 residues pruned to eliminate duplicates Z: 20 9.551 1.857 0.341 0.516 0.842 0.421 CB 1.028 20 residues pruned to eliminate duplicates Z: 11 10.357 1.759 0.794 0.430 0.900 0.300 CB 1.240 6 residues pruned to eliminate duplicates Z: 21 16.846 1.730 0.534 0.804 0.900 0.750 CB 1.209 21 residues pruned to eliminate duplicates Z: 8 4.321 1.646 0.613 0.235 0.857 0.143 N 0.977 8 residues pruned to eliminate duplicates Z: 11 5.631 1.649 0.565 0.380 0.800 0.100 CB 0.980 11 residues pruned to eliminate duplicates Z: 7 3.206 1.634 0.409 0.302 0.833 0.167 CB 0.851 6 residues pruned to eliminate duplicates Z: 6 6.456 1.689 0.239 0.699 1.000 0.600 N 1.151 6 residues pruned to eliminate duplicates Z: 9 7.698 1.635 0.566 0.607 0.875 0.625 CB 1.097 7 residues pruned to eliminate duplicates Z: 9 5.411 1.498 0.189 0.785 0.875 0.750 CB 0.955 9 residues pruned to eliminate duplicates 6 1.268 1.498 -0.091 0.445 0.800 0.400 CB 0.551 ? Z: 17 9.700 1.836 0.250 0.462 0.938 0.562 CB 1.172 15 residues pruned to eliminate duplicates 6 1.638 1.463 0.567 0.121 0.600 0.000 N 0.858 ? Z: 6 3.743 1.586 0.673 0.313 0.600 0.400 O 1.293 6 residues pruned to eliminate duplicates Z: 16 7.348 1.887 0.256 0.411 0.800 0.467 CB 1.098 12 residues pruned to eliminate duplicates Z: 9 10.471 1.689 0.623 0.674 0.875 0.250 N 1.315 8 residues pruned to eliminate duplicates Z: 7 11.291 1.898 0.407 0.844 0.833 0.500 O 1.542 7 residues pruned to eliminate duplicates Z: 10 8.253 1.773 0.483 0.553 0.778 0.333 O 1.278 11 residues pruned to eliminate duplicates Z: 8 13.900 1.853 0.801 0.782 0.857 0.286 O 1.432 8 residues pruned to eliminate duplicates Z: 8 9.441 1.896 0.589 0.636 0.714 0.429 CB 1.460 8 residues pruned to eliminate duplicates Z: 8 9.347 1.730 0.720 0.849 0.714 0.286 N 1.232 8 residues pruned to eliminate duplicates Z: 17 6.577 1.584 0.341 0.379 0.688 0.312 CB 1.280 15 residues pruned to eliminate duplicates Z: 13 13.044 1.726 0.601 0.665 1.000 0.417 CB 1.170 10 residues pruned to eliminate duplicates Z: 10 13.535 1.556 0.779 0.851 1.000 0.556 N 1.206 10 residues pruned to eliminate duplicates Z: 9 7.946 1.700 0.494 0.660 0.875 0.250 CB 1.090 9 residues pruned to eliminate duplicates Z: 11 9.860 1.545 0.585 0.679 1.000 0.500 N 1.080 11 residues pruned to eliminate duplicates Z: 12 11.221 1.658 0.458 0.746 0.909 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 10 4.839 1.850 0.234 0.421 0.667 0.333 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 5.946 1.707 0.331 0.442 0.875 0.375 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 4.569 1.769 0.552 0.528 0.571 0.429 N 1.070 8 residues pruned to eliminate duplicates Z: 11 6.280 1.754 0.466 0.510 0.800 0.200 CB 0.956 11 residues pruned to eliminate duplicates Z: 7 2.210 1.465 0.568 0.083 0.667 0.000 O 1.011 286 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 8 E: 12 F: 15 G: 6 H: 16 I: 8 J: 11 K: 18 L: 8 M: 11 N: 7 O: 7 P: 8 Q: 8 R: 14 S: 9 T: 13 U: 9 V: 8 W: 26 X: 9 Y: 14 Z: 10 Z: 13 CC for partial structure against native data = 15.83 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.469, Connect. = 0.686 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.745 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.752 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.757 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.759 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3207 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 682 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 5.970 1.499 0.202 0.525 0.909 0.455 CB 1.071 B: 7 12.415 2.038 0.611 0.676 0.833 0.667 N 1.576 C: 6 7.277 2.192 0.009 0.577 0.800 0.400 N 1.708 D: 9 12.420 1.963 0.217 0.746 1.000 0.875 CB 1.476 E: 7 11.062 2.104 0.352 0.692 0.833 0.667 N 1.598 6 residues pruned to eliminate duplicates F: 8 11.647 2.069 0.235 0.900 1.000 0.857 CB 1.230 G: 9 4.554 2.056 0.152 0.480 0.625 0.500 CB 1.111 H: 20 8.184 1.910 0.196 0.424 0.789 0.474 CB 1.127 I: 12 8.857 1.997 0.357 0.467 0.818 0.545 CB 1.246 17 residues pruned to eliminate duplicates J: 11 5.785 1.830 -0.189 0.846 1.000 0.700 CB 0.916 K: 14 8.756 1.775 0.395 0.424 0.846 0.385 CB 1.254 L: 8 5.773 1.526 0.688 0.565 0.857 0.429 CB 0.928 M: 6 8.198 1.890 0.569 0.457 0.800 0.400 O 1.614 N: 17 7.910 1.857 0.137 0.453 0.812 0.500 CB 1.209 O: 8 11.390 2.088 0.493 0.705 0.857 0.857 CB 1.337 7 residues pruned to eliminate duplicates P: 19 8.296 1.828 0.098 0.408 0.833 0.444 CB 1.287 14 residues pruned to eliminate duplicates Q: 10 17.418 1.963 0.710 0.924 1.000 0.778 CB 1.215 8 residues pruned to eliminate duplicates R: 18 9.800 1.832 0.421 0.376 0.765 0.412 CB 1.363 19 residues pruned to eliminate duplicates S: 6 5.512 1.944 0.440 0.393 0.800 0.800 N 1.232 T: 7 11.268 1.823 0.880 0.807 0.667 0.333 N 1.541 U: 14 18.350 1.842 0.510 0.899 0.923 0.846 CB 1.416 V: 12 13.874 1.844 0.390 0.615 1.000 0.727 N 1.464 W: 6 3.225 1.870 0.047 0.361 0.600 0.400 CB 1.424 X: 6 6.233 1.730 0.446 0.664 1.000 1.000 CB 0.958 5 residues pruned to eliminate duplicates Y: 6 8.536 1.754 0.957 0.725 0.600 0.200 CB 1.514 6 residues pruned to eliminate duplicates Z: 8 6.518 1.739 0.390 0.410 0.714 0.286 CB 1.569 Z: 12 8.845 1.802 0.404 0.606 0.727 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 10 10.443 1.945 0.468 0.858 0.778 0.778 CB 1.154 9 residues pruned to eliminate duplicates Z: 10 6.203 1.668 0.447 0.614 0.889 0.556 CB 0.865 8 residues pruned to eliminate duplicates Z: 14 15.247 1.829 0.735 0.717 0.846 0.692 CB 1.294 14 residues pruned to eliminate duplicates Z: 9 6.011 1.829 0.478 0.378 0.875 0.500 CB 1.024 9 residues pruned to eliminate duplicates Z: 12 10.483 1.880 0.374 0.603 0.909 0.545 CB 1.221 12 residues pruned to eliminate duplicates Z: 6 5.279 1.717 0.180 0.749 1.000 0.800 CB 0.933 Z: 14 13.809 1.803 0.409 0.850 0.923 0.846 CB 1.210 14 residues pruned to eliminate duplicates Z: 8 5.674 1.713 0.560 0.295 0.857 0.571 CB 1.178 Z: 11 10.237 2.030 0.372 0.612 0.900 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 11 20.607 2.084 0.625 0.888 1.000 0.900 CB 1.386 12 residues pruned to eliminate duplicates Z: 8 14.798 1.801 0.495 0.812 1.000 0.714 CB 1.584 Z: 7 11.810 1.781 1.171 0.818 0.667 0.333 O 1.419 7 residues pruned to eliminate duplicates Z: 11 5.997 1.723 0.290 0.368 0.800 0.500 CB 1.229 Z: 8 17.106 2.103 0.592 0.744 1.000 1.000 CB 1.553 8 residues pruned to eliminate duplicates Z: 6 4.616 1.317 0.975 0.473 0.800 0.800 N 1.020 Z: 8 6.486 1.865 0.407 0.746 1.000 0.857 CB 0.750 Z: 8 4.343 1.276 0.195 0.681 0.857 0.571 N 1.064 Z: 11 4.087 1.732 0.053 0.408 0.700 0.300 CB 1.114 Z: 11 4.166 1.916 -0.215 0.556 0.800 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 11.514 2.025 0.252 0.484 0.917 0.583 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 10.019 1.834 0.331 0.524 0.917 0.500 CB 1.262 13 residues pruned to eliminate duplicates 7 1.784 1.802 -0.006 0.241 0.500 0.333 N 1.097 ? Z: 7 7.178 1.699 0.275 0.820 1.000 1.000 CB 1.026 Z: 12 10.178 1.967 0.351 0.499 0.818 0.545 CB 1.412 10 residues pruned to eliminate duplicates Z: 12 20.251 2.016 0.748 0.845 0.909 0.818 CB 1.417 12 residues pruned to eliminate duplicates Z: 12 5.673 1.564 0.482 0.830 0.818 0.727 CB 0.678 Z: 10 6.262 1.847 0.272 0.542 0.778 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 9 10.686 1.961 0.481 0.766 0.875 0.625 N 1.175 6 residues pruned to eliminate duplicates Z: 7 5.570 1.651 0.262 0.616 0.833 0.333 N 1.174 Z: 9 9.716 1.966 0.274 0.794 0.875 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 13 16.228 1.923 0.372 0.878 0.833 0.833 CB 1.546 13 residues pruned to eliminate duplicates Z: 8 7.765 1.937 0.793 0.702 0.857 0.571 CB 0.820 9 residues pruned to eliminate duplicates Z: 8 13.509 1.857 0.559 0.715 1.000 0.714 CB 1.451 Z: 11 12.250 1.924 0.166 0.849 1.000 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 13 21.570 1.925 0.656 0.896 1.000 0.833 CB 1.399 Z: 11 4.979 1.922 0.172 0.329 0.600 0.500 CB 1.404 8 residues pruned to eliminate duplicates Z: 11 5.140 1.807 0.202 0.488 0.700 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 21 18.363 1.822 0.521 0.798 0.950 0.600 CB 1.201 13 residues pruned to eliminate duplicates Z: 9 4.229 1.466 0.462 0.410 0.875 0.625 CB 0.877 Z: 12 11.089 1.883 0.494 0.734 0.909 0.727 CB 1.060 11 residues pruned to eliminate duplicates Z: 6 8.683 2.087 0.195 0.687 0.800 0.400 CB 1.640 6 residues pruned to eliminate duplicates Z: 7 5.687 1.796 0.893 0.379 0.667 0.500 N 1.165 7 residues pruned to eliminate duplicates Z: 11 5.924 1.899 0.132 0.370 0.800 0.500 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 4.094 1.637 0.556 0.179 0.750 0.500 CB 1.117 4 residues pruned to eliminate duplicates Z: 13 22.412 1.987 0.827 0.836 0.917 0.583 CB 1.455 14 residues pruned to eliminate duplicates Z: 6 2.628 1.768 0.092 0.767 1.000 0.600 N 0.480 6 residues pruned to eliminate duplicates Z: 11 4.768 1.910 -0.048 0.511 0.800 0.500 CB 1.026 11 residues pruned to eliminate duplicates Z: 14 18.878 1.834 0.623 0.784 0.923 0.538 CB 1.484 14 residues pruned to eliminate duplicates Z: 16 6.852 1.708 0.199 0.450 0.867 0.467 CB 1.048 Z: 11 12.263 1.808 0.536 0.805 0.900 0.700 N 1.188 11 residues pruned to eliminate duplicates Z: 11 14.109 1.877 0.559 0.848 0.900 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 13 8.407 1.791 0.193 0.619 0.917 0.583 CB 1.107 13 residues pruned to eliminate duplicates Z: 6 2.155 1.385 0.240 0.361 0.600 0.400 C 1.086 Z: 6 5.358 1.733 -0.037 0.825 1.000 0.800 N 1.083 Z: 7 2.611 1.455 0.793 0.242 0.667 0.500 N 0.826 Z: 11 10.080 1.876 0.397 0.505 0.900 0.500 CB 1.345 11 residues pruned to eliminate duplicates Z: 21 6.934 1.878 0.283 0.386 0.750 0.500 CB 0.968 17 residues pruned to eliminate duplicates Z: 14 16.672 1.940 0.368 0.866 0.923 0.692 CB 1.382 14 residues pruned to eliminate duplicates Z: 7 8.365 1.749 0.304 0.665 1.000 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 3.389 1.730 0.386 0.278 0.857 0.571 CB 0.801 8 residues pruned to eliminate duplicates Z: 6 3.755 1.511 0.270 0.599 1.000 0.600 CB 0.796 Z: 8 9.449 1.862 0.315 0.741 1.000 0.714 CB 1.175 9 residues pruned to eliminate duplicates Z: 13 8.102 1.805 -0.015 0.650 0.917 0.750 N 1.248 13 residues pruned to eliminate duplicates Z: 10 2.630 1.434 0.211 0.323 0.667 0.444 CB 0.921 Z: 10 5.166 1.466 0.731 0.682 0.778 0.444 CB 0.738 Z: 6 2.809 1.181 0.749 0.645 0.800 0.400 O 0.664 Z: 15 6.471 1.810 0.249 0.360 0.786 0.357 CB 1.131 15 residues pruned to eliminate duplicates Z: 10 13.160 1.930 0.604 0.810 0.778 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 11 3.122 1.582 0.257 0.143 0.700 0.500 CB 1.103 Z: 7 3.492 1.360 0.728 0.323 0.833 0.333 CB 0.885 Z: 7 8.158 1.831 0.052 0.702 1.000 0.667 CB 1.438 7 residues pruned to eliminate duplicates Z: 11 8.444 1.761 0.417 0.630 0.800 0.300 CB 1.183 Z: 7 7.975 1.737 0.706 0.596 1.000 0.667 CB 1.002 Z: 10 5.134 1.697 0.637 0.309 0.667 0.333 CB 1.142 Z: 10 5.126 1.375 0.646 0.394 0.889 0.444 CB 0.950 Z: 10 6.636 1.707 -0.010 0.904 1.000 0.778 CB 0.933 9 residues pruned to eliminate duplicates Z: 12 3.672 1.619 0.504 0.312 0.455 0.455 CB 1.232 Z: 9 11.691 2.000 0.649 0.836 0.750 0.625 CB 1.251 9 residues pruned to eliminate duplicates Z: 12 16.995 1.898 0.456 0.773 1.000 0.818 CB 1.457 12 residues pruned to eliminate duplicates Z: 7 6.406 1.664 0.472 0.768 0.833 0.667 CB 1.011 6 residues pruned to eliminate duplicates Z: 11 7.802 1.727 0.422 0.467 0.900 0.500 CB 1.155 12 residues pruned to eliminate duplicates Z: 8 2.587 1.382 0.349 0.237 0.714 0.286 O 0.996 Z: 12 6.274 1.795 0.029 0.718 0.909 0.727 CB 0.925 Z: 14 4.270 1.664 0.140 0.357 0.692 0.462 CB 1.052 Z: 7 4.285 1.588 0.616 0.396 0.833 0.333 CB 0.913 Z: 8 2.350 1.818 0.414 0.147 0.857 0.571 CB 0.623 8 residues pruned to eliminate duplicates Z: 7 8.012 1.845 0.567 0.385 1.000 0.667 CB 1.278 7 residues pruned to eliminate duplicates Z: 6 5.524 1.662 0.102 0.649 1.000 1.000 CB 1.175 6 residues pruned to eliminate duplicates Z: 6 4.791 1.644 0.299 0.798 0.800 0.600 N 0.966 Z: 7 3.069 1.651 0.505 0.267 0.833 0.500 CB 0.790 Z: 6 5.130 1.705 0.165 0.737 0.800 0.600 CB 1.167 8 residues pruned to eliminate duplicates Z: 13 17.506 1.937 0.588 0.864 0.917 0.917 CB 1.314 13 residues pruned to eliminate duplicates Z: 7 7.876 1.490 0.430 0.775 1.000 0.667 CB 1.183 Z: 9 7.058 1.885 0.312 0.842 1.000 0.875 CB 0.752 11 residues pruned to eliminate duplicates Z: 17 9.097 1.648 0.386 0.504 0.875 0.250 N 1.133 Z: 7 3.941 1.653 0.242 0.540 0.833 0.500 CB 0.904 Z: 13 7.643 1.972 0.062 0.515 0.917 0.500 CB 1.132 13 residues pruned to eliminate duplicates Z: 11 12.335 1.858 0.455 0.778 1.000 0.600 CB 1.129 9 residues pruned to eliminate duplicates Z: 7 2.399 1.592 -0.056 0.687 1.000 0.333 CB 0.549 7 residues pruned to eliminate duplicates Z: 10 14.019 1.825 0.483 0.803 0.889 0.778 CB 1.490 10 residues pruned to eliminate duplicates Z: 7 12.384 1.830 0.647 0.850 1.000 0.833 CB 1.243 7 residues pruned to eliminate duplicates Z: 13 10.938 1.872 0.498 0.591 0.750 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 10.202 1.731 0.655 0.753 0.818 0.727 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 5.276 1.692 -0.054 0.790 1.000 0.833 CB 1.043 7 residues pruned to eliminate duplicates Z: 10 9.073 1.669 0.636 0.408 0.889 0.444 CB 1.373 10 residues pruned to eliminate duplicates Z: 7 11.424 1.892 0.215 0.804 1.000 0.833 N 1.556 7 residues pruned to eliminate duplicates Z: 6 3.296 1.370 0.348 0.463 0.800 0.600 N 1.036 Z: 7 8.572 1.886 0.391 0.490 0.833 0.500 N 1.617 7 residues pruned to eliminate duplicates Z: 10 5.793 1.518 0.243 0.817 0.889 0.778 CB 0.874 Z: 10 7.370 1.651 0.210 0.616 1.000 0.333 CB 1.102 7 residues pruned to eliminate duplicates Z: 15 5.835 1.884 0.209 0.332 0.857 0.286 CB 0.960 15 residues pruned to eliminate duplicates Z: 9 3.024 1.487 0.879 0.186 0.625 0.250 CB 0.893 Z: 6 3.028 1.352 0.635 0.692 0.800 0.800 CB 0.642 Z: 7 3.743 1.470 0.259 0.402 0.833 0.500 CB 1.098 Z: 10 9.308 1.650 0.428 0.518 1.000 0.556 CB 1.294 8 residues pruned to eliminate duplicates Z: 11 7.502 1.558 0.357 0.747 0.900 0.700 CB 1.000 Z: 13 5.654 1.695 0.286 0.566 0.917 0.583 CB 0.767 Z: 7 4.370 1.561 0.158 0.601 1.000 0.500 O 0.896 Z: 8 12.476 1.941 0.833 0.806 1.000 0.857 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 5.231 1.748 0.597 0.174 0.875 0.250 CB 1.124 Z: 9 3.414 1.467 -0.100 0.406 0.875 0.250 CB 1.154 9 residues pruned to eliminate duplicates Z: 7 5.686 1.752 0.045 0.595 1.000 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 9 5.814 1.761 0.199 0.851 1.000 1.000 CB 0.720 8 residues pruned to eliminate duplicates Z: 6 2.493 1.492 0.293 0.298 0.800 0.600 CB 0.905 Z: 6 6.367 1.527 0.503 0.549 1.000 0.600 CB 1.183 6 -0.035 1.656 0.417 0.769 1.000 0.600 CB-0.005 ? Z: 8 16.183 1.843 0.931 0.788 0.857 0.286 O 1.558 7 residues pruned to eliminate duplicates Z: 6 2.580 1.743 0.091 0.289 0.600 0.400 O 1.283 Z: 10 3.952 1.550 0.605 0.423 0.667 0.444 N 0.861 Z: 6 4.395 1.641 0.248 0.715 0.800 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 8 4.030 1.600 0.244 0.723 0.714 0.714 CB 0.875 7 1.920 1.690 -0.098 0.411 0.833 0.500 CB 0.677 ? Z: 10 7.771 1.755 0.342 0.710 1.000 0.556 CB 0.909 9 residues pruned to eliminate duplicates Z: 7 4.273 1.503 1.110 0.597 0.833 0.500 N 0.602 Z: 7 5.751 1.754 0.142 0.865 1.000 1.000 CB 0.858 7 residues pruned to eliminate duplicates Z: 9 6.904 1.423 0.465 0.630 0.875 0.375 N 1.184 Z: 6 4.876 1.514 0.501 0.693 0.800 0.800 CB 1.006 6 0.879 1.150 0.248 0.190 0.600 0.400 N 0.661 ? Z: 6 4.113 1.652 -0.175 0.780 0.800 0.800 CB 1.318 6 residues pruned to eliminate duplicates 7 1.352 1.411 0.272 0.249 0.500 0.333 CB 0.822 ? Z: 6 2.992 1.513 0.123 0.618 0.600 0.400 CB 1.174 Z: 11 11.285 1.761 0.334 0.720 0.900 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 7 5.282 1.613 0.235 0.641 0.833 0.500 CB 1.138 6 residues pruned to eliminate duplicates Z: 14 11.266 1.916 0.337 0.542 0.923 0.538 CB 1.268 16 residues pruned to eliminate duplicates 6 1.128 1.264 0.914 0.100 0.600 0.400 N 0.580 ? Z: 9 3.575 1.519 0.236 0.262 0.750 0.250 CB 1.178 Z: 10 3.317 1.519 0.404 0.186 0.667 0.444 O 1.134 Z: 13 9.630 1.625 0.545 0.667 0.750 0.583 N 1.266 19 residues pruned to eliminate duplicates Z: 6 4.450 1.216 0.702 0.739 0.800 0.800 C 0.970 Z: 9 3.423 1.703 0.389 0.287 0.500 0.500 N 1.301 Z: 7 3.051 1.583 0.414 0.248 0.667 0.500 CB 1.116 Z: 11 6.516 1.747 0.347 0.714 0.800 0.800 CB 0.901 11 residues pruned to eliminate duplicates Z: 10 2.394 1.188 0.551 0.299 0.556 0.444 CB 0.976 Z: 11 5.970 1.729 0.605 0.229 0.900 0.500 CB 1.036 11 residues pruned to eliminate duplicates Z: 6 4.366 1.519 0.271 0.484 1.000 1.000 CB 1.028 Z: 6 2.174 1.581 0.132 0.296 0.800 0.600 CB 0.853 Z: 17 14.229 1.944 0.283 0.500 0.938 0.500 CB 1.522 17 residues pruned to eliminate duplicates Z: 8 3.669 1.474 0.522 0.413 0.714 0.571 CB 0.947 8 residues pruned to eliminate duplicates Z: 6 3.963 1.419 0.187 0.601 1.000 0.600 O 0.956 Z: 7 2.925 1.429 0.247 0.230 0.833 0.667 O 1.102 Z: 7 12.108 1.763 0.507 0.762 1.000 0.500 N 1.474 7 residues pruned to eliminate duplicates 6 1.653 1.211 0.170 0.297 0.800 0.600 C 0.818 ? Z: 21 6.247 1.585 0.174 0.330 0.900 0.400 CB 1.005 11 residues pruned to eliminate duplicates Z: 6 3.192 1.479 -0.119 0.689 1.000 0.400 N 0.922 Z: 7 2.358 1.221 0.329 0.378 0.833 0.833 O 0.811 Z: 10 5.515 1.437 0.765 0.449 0.778 0.444 N 0.982 Z: 8 2.308 1.603 0.165 0.465 1.000 0.429 CB 0.484 8 residues pruned to eliminate duplicates Z: 8 2.400 1.368 0.481 0.462 0.714 0.429 CB 0.652 Z: 8 5.017 1.566 0.793 0.328 0.714 0.571 CA 1.142 8 residues pruned to eliminate duplicates Z: 6 3.513 1.530 0.369 0.416 1.000 0.600 CB 0.819 Z: 7 5.172 1.779 0.066 0.886 1.000 1.000 CB 0.803 Z: 8 5.894 1.738 0.294 0.626 1.000 0.571 CB 0.880 Z: 13 3.986 1.849 0.625 0.156 0.583 0.417 CB 1.000 13 residues pruned to eliminate duplicates Z: 10 6.336 1.658 0.404 0.519 0.667 0.556 N 1.336 10 residues pruned to eliminate duplicates Z: 6 3.987 1.774 0.307 0.596 0.800 0.600 CB 0.878 7 1.433 1.316 0.202 0.307 0.500 0.333 O 0.916 ? Z: 21 8.425 1.663 0.459 0.414 0.850 0.400 CB 0.999 12 residues pruned to eliminate duplicates Z: 7 2.115 1.448 0.298 0.327 0.500 0.500 CB 1.110 Z: 9 7.469 1.695 0.295 0.564 0.875 0.500 CB 1.293 6 1.913 1.321 0.443 0.354 0.600 0.400 CB 0.876 ? Z: 11 3.916 1.417 0.404 0.365 0.900 0.500 CB 0.800 Z: 16 3.553 1.431 0.409 0.195 0.733 0.400 CB 0.893 Z: 9 9.408 1.825 0.141 0.745 1.000 0.625 CB 1.283 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.070 1.613 0.386 0.354 0.833 0.333 CB 0.787 7 residues pruned to eliminate duplicates Z: 8 2.704 1.804 0.078 0.265 0.571 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 6 6.209 1.972 0.630 0.343 0.800 0.800 N 1.280 6 residues pruned to eliminate duplicates Z: 8 5.183 1.588 0.568 0.326 0.857 0.714 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 4.561 1.513 0.692 0.420 1.000 0.600 CB 0.866 7 residues pruned to eliminate duplicates Z: 7 7.365 1.513 0.367 0.776 1.000 0.833 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 9.882 1.516 0.889 0.707 1.000 0.500 CA 1.167 7 residues pruned to eliminate duplicates Z: 7 9.358 1.510 0.770 0.638 1.000 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 10 5.684 1.429 0.489 0.440 0.778 0.333 CA 1.218 10 residues pruned to eliminate duplicates Z: 13 8.789 1.687 0.470 0.542 0.833 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 9 11.213 1.906 0.447 0.690 0.875 0.750 CB 1.381 9 residues pruned to eliminate duplicates Z: 8 17.903 2.073 0.758 0.770 1.000 0.857 CB 1.462 9 residues pruned to eliminate duplicates Z: 6 4.813 1.512 0.763 0.250 0.800 0.400 O 1.345 6 residues pruned to eliminate duplicates Z: 9 12.257 1.910 0.385 0.644 1.000 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 8 15.290 2.071 0.535 0.637 1.000 0.857 CB 1.599 8 residues pruned to eliminate duplicates Z: 12 13.659 1.919 0.417 0.593 1.000 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 6 5.568 1.692 0.577 0.296 0.800 0.400 CB 1.465 6 residues pruned to eliminate duplicates Z: 8 13.752 1.959 0.415 0.754 1.000 1.000 CB 1.496 8 residues pruned to eliminate duplicates Z: 12 10.342 1.823 0.516 0.636 0.818 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 12 12.870 1.905 0.530 0.623 0.909 0.545 CB 1.304 12 residues pruned to eliminate duplicates Z: 10 8.461 1.946 0.445 0.522 0.778 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 11 6.647 1.780 0.257 0.400 0.900 0.500 CB 1.161 10 residues pruned to eliminate duplicates Z: 6 3.524 1.443 0.181 0.283 1.000 0.400 CB 1.180 6 residues pruned to eliminate duplicates Z: 14 20.708 1.943 0.434 0.873 1.000 0.846 CB 1.501 24 residues pruned to eliminate duplicates Z: 15 21.826 1.854 0.669 0.859 1.000 0.786 CB 1.387 14 residues pruned to eliminate duplicates Z: 15 18.635 1.882 0.527 0.854 0.929 0.714 CB 1.378 15 residues pruned to eliminate duplicates Z: 15 17.417 1.856 0.630 0.735 1.000 0.643 CB 1.246 15 residues pruned to eliminate duplicates Z: 15 17.552 1.852 0.633 0.812 0.929 0.714 CB 1.273 15 residues pruned to eliminate duplicates Z: 13 19.772 1.950 0.523 0.879 1.000 0.833 CB 1.393 13 residues pruned to eliminate duplicates Z: 16 14.764 1.788 0.520 0.720 0.933 0.800 CB 1.232 16 residues pruned to eliminate duplicates Z: 13 20.352 1.930 0.767 0.774 1.000 0.583 CB 1.352 13 residues pruned to eliminate duplicates Z: 14 12.943 1.844 0.644 0.684 0.846 0.538 CB 1.182 14 residues pruned to eliminate duplicates Z: 16 17.818 1.837 0.836 0.703 0.867 0.600 CB 1.308 16 residues pruned to eliminate duplicates Z: 14 17.290 1.859 0.649 0.851 1.000 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 13 24.247 1.945 0.739 0.880 1.000 0.750 CB 1.499 14 residues pruned to eliminate duplicates Z: 8 9.864 1.798 0.330 0.643 1.000 0.571 CB 1.364 14 residues pruned to eliminate duplicates Z: 7 4.694 1.589 0.149 0.350 1.000 0.333 CB 1.236 7 residues pruned to eliminate duplicates Z: 6 6.391 1.666 0.880 0.300 1.000 0.600 N 1.141 9 residues pruned to eliminate duplicates Z: 6 5.133 1.742 0.618 0.397 0.800 0.400 CA 1.135 6 residues pruned to eliminate duplicates Z: 10 14.432 1.971 0.619 0.751 0.889 0.667 N 1.356 10 residues pruned to eliminate duplicates Z: 9 10.355 1.895 0.167 0.761 1.000 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 9 9.612 1.857 0.163 0.784 1.000 0.750 N 1.226 9 residues pruned to eliminate duplicates Z: 12 6.987 1.992 0.468 0.308 0.636 0.273 CB 1.400 12 residues pruned to eliminate duplicates Z: 10 4.093 1.829 0.798 0.314 0.889 0.444 CB 0.574 10 residues pruned to eliminate duplicates Z: 12 7.623 2.054 0.228 0.503 0.636 0.455 N 1.428 12 residues pruned to eliminate duplicates Z: 14 6.030 1.990 0.161 0.440 0.615 0.385 N 1.252 14 residues pruned to eliminate duplicates Z: 12 8.796 2.072 0.311 0.514 0.727 0.545 CB 1.323 12 residues pruned to eliminate duplicates Z: 21 10.520 1.938 0.513 0.429 0.750 0.350 CB 1.151 15 residues pruned to eliminate duplicates Z: 12 8.814 2.004 0.452 0.422 0.818 0.182 CB 1.211 12 residues pruned to eliminate duplicates Z: 17 6.943 1.827 0.382 0.351 0.750 0.312 CB 1.077 17 residues pruned to eliminate duplicates Z: 10 8.986 1.990 0.323 0.641 0.889 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 10 6.615 1.989 0.819 0.327 0.667 0.333 CB 1.106 10 residues pruned to eliminate duplicates Z: 9 4.946 2.122 0.702 0.062 0.750 0.125 CB 1.148 9 residues pruned to eliminate duplicates Z: 6 3.650 2.068 0.377 0.256 0.800 0.200 CB 0.948 6 residues pruned to eliminate duplicates Z: 12 5.385 1.869 0.385 0.203 0.727 0.182 CB 1.227 19 residues pruned to eliminate duplicates Z: 13 7.231 2.021 0.505 0.108 0.833 0.167 CB 1.354 13 residues pruned to eliminate duplicates Z: 12 2.839 1.874 0.334 0.200 0.545 0.273 CB 0.896 12 residues pruned to eliminate duplicates Z: 20 8.124 1.774 0.459 0.352 0.737 0.316 CB 1.147 20 residues pruned to eliminate duplicates Z: 12 7.596 1.738 0.572 0.426 0.727 0.455 CB 1.245 7 residues pruned to eliminate duplicates Z: 8 8.663 1.701 0.406 0.744 1.000 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 7 6.170 1.726 0.447 0.670 0.833 0.333 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 5.882 1.783 0.587 0.632 0.800 0.200 CB 1.027 6 residues pruned to eliminate duplicates Z: 9 8.566 2.133 0.173 0.579 0.875 0.250 CB 1.281 9 residues pruned to eliminate duplicates Z: 15 7.063 1.789 0.359 0.301 1.000 0.143 CB 0.970 15 residues pruned to eliminate duplicates Z: 16 4.685 1.828 0.148 0.368 0.600 0.133 CB 1.107 16 residues pruned to eliminate duplicates Z: 10 6.529 2.052 0.173 0.491 0.778 0.333 CB 1.172 10 residues pruned to eliminate duplicates Z: 14 9.255 1.814 0.298 0.454 0.923 0.462 CB 1.237 15 residues pruned to eliminate duplicates Z: 10 4.147 1.481 0.326 0.483 0.778 0.111 CB 0.921 10 residues pruned to eliminate duplicates Z: 7 9.328 2.061 0.552 0.657 0.667 0.667 N 1.544 7 residues pruned to eliminate duplicates Z: 9 6.760 1.790 0.479 0.682 0.625 0.500 CB 1.222 8 residues pruned to eliminate duplicates Z: 8 13.019 1.927 0.467 0.775 1.000 0.571 CB 1.365 8 residues pruned to eliminate duplicates Z: 8 10.704 1.823 0.559 0.782 0.857 0.714 CB 1.295 9 residues pruned to eliminate duplicates Z: 8 11.736 1.866 0.587 0.775 0.857 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 6.341 2.081 0.205 0.351 1.000 0.200 CB 1.329 5 residues pruned to eliminate duplicates Z: 6 4.378 2.020 0.141 0.296 0.800 0.200 CB 1.333 6 residues pruned to eliminate duplicates Z: 7 5.948 2.094 0.143 0.412 0.833 0.167 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 7.888 2.046 0.569 0.313 1.000 0.200 CB 1.352 6 residues pruned to eliminate duplicates Z: 6 11.544 2.024 0.445 0.784 1.000 0.800 N 1.375 6 residues pruned to eliminate duplicates Z: 9 14.605 1.750 0.588 0.765 1.000 0.750 N 1.469 8 residues pruned to eliminate duplicates Z: 9 10.536 1.728 0.409 0.748 0.875 0.750 N 1.401 9 residues pruned to eliminate duplicates Z: 8 11.369 1.835 0.473 0.776 0.857 0.286 N 1.454 8 residues pruned to eliminate duplicates Z: 8 9.830 1.786 0.643 0.671 0.714 0.429 O 1.514 8 residues pruned to eliminate duplicates Z: 8 12.303 1.852 0.481 0.752 0.857 0.286 O 1.580 8 residues pruned to eliminate duplicates Z: 7 12.313 1.978 0.949 0.516 0.833 0.500 N 1.541 7 residues pruned to eliminate duplicates Z: 8 12.241 1.977 0.846 0.489 0.857 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 8 17.403 1.973 0.741 0.682 1.000 0.714 CB 1.620 8 residues pruned to eliminate duplicates Z: 9 14.262 1.896 0.581 0.703 0.875 0.625 CB 1.598 9 residues pruned to eliminate duplicates Z: 9 14.331 1.951 0.708 0.567 0.875 0.375 CB 1.629 9 residues pruned to eliminate duplicates Z: 9 11.463 1.899 0.479 0.576 0.875 0.500 CB 1.532 9 residues pruned to eliminate duplicates Z: 6 3.297 1.768 0.326 0.184 0.800 0.400 N 1.149 Z: 7 11.443 2.032 0.389 0.631 1.000 0.333 N 1.464 5 residues pruned to eliminate duplicates Z: 9 5.273 1.571 0.215 0.544 0.750 0.500 N 1.247 9 residues pruned to eliminate duplicates Z: 13 6.683 1.782 0.414 0.414 0.833 0.417 CB 1.005 10 residues pruned to eliminate duplicates Z: 10 15.280 1.927 0.626 0.897 0.889 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 11.529 1.884 0.355 0.485 1.000 0.545 CB 1.382 13 residues pruned to eliminate duplicates Z: 11 19.206 2.009 0.658 0.876 1.000 0.600 CB 1.325 14 residues pruned to eliminate duplicates Z: 9 10.014 1.883 0.463 0.831 0.750 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 15 15.023 1.861 0.582 0.658 0.929 0.357 CB 1.268 15 residues pruned to eliminate duplicates Z: 14 10.810 1.901 0.461 0.659 0.923 0.538 CB 1.009 14 residues pruned to eliminate duplicates Z: 13 9.989 1.824 0.512 0.647 0.833 0.500 CB 1.094 11 residues pruned to eliminate duplicates Z: 11 12.329 1.881 0.570 0.857 1.000 0.600 CB 0.973 11 residues pruned to eliminate duplicates Z: 10 10.132 1.954 0.430 0.626 0.778 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 10 12.983 2.049 0.411 0.658 1.000 0.556 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 7.979 2.040 0.443 0.518 0.750 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 10.717 1.807 0.704 0.628 0.909 0.364 CB 1.023 12 residues pruned to eliminate duplicates Z: 8 4.839 1.753 0.769 0.479 0.857 0.429 N 0.703 8 residues pruned to eliminate duplicates Z: 7 6.590 1.818 0.700 0.431 0.833 0.500 CB 1.122 7 residues pruned to eliminate duplicates Z: 11 10.316 1.883 0.550 0.567 0.900 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 6 3.197 1.939 0.030 0.562 0.800 0.600 CB 0.842 Z: 6 3.514 1.443 0.406 0.330 0.800 0.000 N 1.166 Z: 10 6.904 1.771 0.442 0.603 0.889 0.444 CB 0.919 9 residues pruned to eliminate duplicates Z: 7 7.012 1.598 0.584 0.628 1.000 0.833 CB 1.003 7 residues pruned to eliminate duplicates Z: 8 7.456 1.949 0.299 0.448 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 6 9.746 1.983 0.569 0.509 1.000 0.600 CA 1.388 6 residues pruned to eliminate duplicates Z: 6 8.057 1.888 0.520 0.412 1.000 0.600 CA 1.376 6 residues pruned to eliminate duplicates Z: 7 6.802 1.953 0.421 0.394 0.833 0.500 CB 1.344 7 residues pruned to eliminate duplicates Z: 8 6.656 1.995 0.369 0.396 0.857 0.714 CB 1.200 8 residues pruned to eliminate duplicates Z: 7 6.208 2.042 0.585 0.424 0.667 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 13 17.271 2.047 0.514 0.749 0.917 0.667 CB 1.405 13 residues pruned to eliminate duplicates Z: 14 16.922 1.948 0.594 0.687 0.846 0.462 CB 1.505 12 residues pruned to eliminate duplicates Z: 13 17.338 1.959 0.723 0.758 0.833 0.583 N 1.414 13 residues pruned to eliminate duplicates Z: 12 18.900 2.065 0.558 0.746 0.909 0.636 N 1.564 12 residues pruned to eliminate duplicates Z: 20 15.728 1.942 0.579 0.536 0.842 0.579 CB 1.349 20 residues pruned to eliminate duplicates Z: 13 19.828 2.108 0.614 0.626 0.917 0.583 CB 1.631 20 residues pruned to eliminate duplicates Z: 15 15.481 1.899 0.728 0.758 0.786 0.571 CB 1.275 15 residues pruned to eliminate duplicates Z: 16 19.889 1.990 0.719 0.665 0.867 0.533 CB 1.487 16 residues pruned to eliminate duplicates Z: 17 16.132 1.914 0.591 0.683 0.875 0.688 CB 1.280 17 residues pruned to eliminate duplicates Z: 17 15.726 1.988 0.687 0.568 0.875 0.562 CB 1.255 17 residues pruned to eliminate duplicates Z: 19 15.626 1.935 0.582 0.609 0.778 0.667 CB 1.395 19 residues pruned to eliminate duplicates Z: 27 20.043 1.914 0.590 0.619 0.885 0.577 CB 1.305 31 residues pruned to eliminate duplicates Z: 19 18.005 1.976 0.679 0.720 0.778 0.389 CB 1.348 19 residues pruned to eliminate duplicates Z: 26 21.676 1.976 0.542 0.655 0.880 0.560 CB 1.400 26 residues pruned to eliminate duplicates Z: 23 12.486 1.835 0.445 0.510 0.818 0.364 CB 1.214 23 residues pruned to eliminate duplicates Z: 11 6.709 1.868 0.582 0.416 0.600 0.400 CB 1.307 11 residues pruned to eliminate duplicates Z: 22 15.017 1.979 0.429 0.622 0.857 0.714 CB 1.204 22 residues pruned to eliminate duplicates Z: 25 16.593 1.960 0.572 0.575 0.792 0.583 CB 1.292 25 residues pruned to eliminate duplicates Z: 11 11.038 1.933 0.734 0.407 0.900 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 10 6.259 1.646 0.664 0.443 0.889 0.444 CB 0.909 10 residues pruned to eliminate duplicates Z: 12 10.552 1.964 0.615 0.404 0.909 0.455 CB 1.220 11 residues pruned to eliminate duplicates Z: 7 6.460 1.814 0.035 0.745 0.833 0.667 N 1.355 6 residues pruned to eliminate duplicates Z: 9 7.424 1.775 0.117 0.722 1.000 0.750 CB 1.084 7 residues pruned to eliminate duplicates Z: 6 7.367 1.790 0.151 0.778 1.000 0.800 N 1.251 6 residues pruned to eliminate duplicates Z: 9 6.427 1.722 0.323 0.533 1.000 0.750 CB 0.966 9 residues pruned to eliminate duplicates Z: 11 7.557 1.673 0.209 0.700 0.900 0.700 CB 1.094 20 residues pruned to eliminate duplicates Z: 9 8.113 1.768 0.287 0.717 0.875 0.625 N 1.183 10 residues pruned to eliminate duplicates Z: 7 3.056 1.817 0.596 0.086 0.667 0.167 N 1.101 7 residues pruned to eliminate duplicates Z: 14 10.919 1.991 0.371 0.558 0.923 0.615 CB 1.136 15 residues pruned to eliminate duplicates Z: 6 4.839 1.592 1.100 0.465 0.800 0.600 N 0.839 6 residues pruned to eliminate duplicates Z: 16 9.809 1.953 0.365 0.517 0.933 0.467 CB 1.001 16 residues pruned to eliminate duplicates Z: 14 10.245 1.979 0.293 0.502 0.846 0.462 CB 1.309 14 residues pruned to eliminate duplicates Z: 15 9.048 1.972 0.151 0.477 0.929 0.643 CB 1.174 15 residues pruned to eliminate duplicates Z: 21 7.338 1.913 0.203 0.340 0.800 0.400 CB 1.062 20 residues pruned to eliminate duplicates Z: 12 9.735 1.977 0.288 0.600 0.909 0.727 CB 1.153 12 residues pruned to eliminate duplicates Z: 14 5.699 1.751 0.418 0.408 0.692 0.385 CB 1.012 5 residues pruned to eliminate duplicates Z: 11 16.332 1.714 0.851 0.849 0.900 0.400 N 1.341 8 residues pruned to eliminate duplicates Z: 11 12.687 1.730 0.804 0.786 0.700 0.500 CB 1.428 11 residues pruned to eliminate duplicates Z: 10 8.203 1.746 0.556 0.384 0.778 0.444 CB 1.465 10 residues pruned to eliminate duplicates Z: 11 8.132 1.720 0.610 0.357 0.800 0.400 CB 1.354 11 residues pruned to eliminate duplicates Z: 9 10.722 1.908 1.041 0.517 0.625 0.125 N 1.531 9 residues pruned to eliminate duplicates Z: 12 10.594 1.766 0.684 0.618 0.727 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 11 5.669 1.671 0.627 0.448 0.500 0.200 O 1.391 11 residues pruned to eliminate duplicates Z: 9 7.999 1.900 0.483 0.623 0.625 0.375 CB 1.431 9 residues pruned to eliminate duplicates Z: 9 10.498 1.811 0.388 0.678 0.875 0.375 CB 1.432 8 residues pruned to eliminate duplicates Z: 9 9.080 1.709 0.666 0.669 0.750 0.375 O 1.285 9 residues pruned to eliminate duplicates Z: 9 11.177 1.819 0.584 0.702 1.000 0.375 CB 1.141 9 residues pruned to eliminate duplicates Z: 11 8.025 1.667 0.347 0.532 0.900 0.400 CB 1.216 11 residues pruned to eliminate duplicates Z: 7 3.570 1.695 0.405 0.493 0.833 0.167 N 0.740 7 residues pruned to eliminate duplicates Z: 7 5.437 1.558 0.449 0.477 1.000 0.167 N 1.006 Z: 7 4.723 1.820 0.297 0.279 0.833 0.333 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 6.721 1.652 0.568 0.534 0.750 0.125 CB 1.183 16 residues pruned to eliminate duplicates Z: 9 7.793 1.746 0.446 0.455 0.875 0.250 N 1.306 Z: 11 5.481 1.707 0.446 0.427 0.600 0.200 CB 1.262 20 residues pruned to eliminate duplicates Z: 12 9.463 1.760 0.788 0.653 0.818 0.455 N 0.961 13 residues pruned to eliminate duplicates 310 residues left after pruning, divided into chains as follows: A: 10 B: 12 C: 11 D: 6 E: 6 F: 7 G: 7 H: 8 I: 13 J: 14 K: 17 L: 16 M: 9 N: 20 O: 7 P: 7 Q: 9 R: 8 S: 13 T: 17 U: 8 V: 27 W: 9 X: 23 Y: 11 Z: 15 CC for partial structure against native data = 16.20 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.493, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.731 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.747 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3206 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 699 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.736 1.524 0.088 0.789 1.000 0.400 N 0.991 B: 6 6.177 2.178 0.131 0.655 0.600 0.600 N 1.618 C: 9 13.691 2.060 0.531 0.754 0.875 0.625 CB 1.398 D: 7 10.758 1.783 0.621 0.768 1.000 0.833 CB 1.199 E: 7 9.576 1.695 0.609 0.782 1.000 0.667 CB 1.118 F: 9 10.779 1.576 0.772 0.717 1.000 0.625 N 1.121 8 residues pruned to eliminate duplicates G: 8 11.612 2.013 0.380 0.690 1.000 0.714 CB 1.328 H: 6 5.392 1.944 0.271 0.774 0.600 0.600 CB 1.277 I: 12 11.196 1.772 0.305 0.736 0.909 0.727 O 1.299 J: 6 3.214 1.590 0.771 0.308 0.600 0.400 N 1.053 K: 11 7.481 2.037 0.209 0.422 0.800 0.300 CB 1.302 L: 13 6.108 1.736 -0.064 0.604 0.917 0.750 CB 1.073 M: 11 13.104 1.863 0.409 0.854 1.000 0.900 CB 1.165 N: 9 6.966 1.909 0.148 0.727 1.000 0.875 CB 0.916 9 residues pruned to eliminate duplicates O: 15 9.366 1.959 0.420 0.395 0.857 0.571 CB 1.174 P: 6 7.297 1.968 0.240 0.489 0.800 0.400 O 1.690 Q: 6 3.693 1.836 0.396 0.645 0.600 0.600 CB 0.938 6 1.699 1.572 0.164 0.385 0.600 0.400 CB 0.781 ? R: 6 4.641 1.757 0.196 0.547 0.600 0.400 O 1.572 S: 17 12.168 1.974 0.356 0.405 0.875 0.438 CB 1.435 16 residues pruned to eliminate duplicates T: 7 7.129 1.695 0.818 0.814 0.500 0.333 CB 1.437 6 residues pruned to eliminate duplicates U: 7 4.988 2.013 -0.165 0.793 0.833 0.667 CB 1.125 V: 6 2.412 1.318 0.745 0.318 0.600 0.600 N 0.956 W: 7 5.096 1.564 0.537 0.768 1.000 0.667 CB 0.683 7 residues pruned to eliminate duplicates X: 13 5.943 1.806 0.048 0.523 0.917 0.583 CB 0.966 9 residues pruned to eliminate duplicates Y: 7 2.580 1.608 0.489 0.437 0.667 0.667 CB 0.704 Z: 11 13.734 1.944 0.331 0.708 0.900 0.800 O 1.543 12 residues pruned to eliminate duplicates Z: 6 3.374 1.619 0.484 0.379 0.600 0.600 CB 1.190 Z: 6 3.435 1.712 0.323 0.299 0.800 0.800 CB 1.061 Z: 13 8.880 1.784 0.281 0.573 0.833 0.500 CB 1.254 Z: 6 9.900 1.760 0.796 0.838 0.800 0.400 CB 1.308 7 residues pruned to eliminate duplicates Z: 11 15.028 1.799 0.692 0.887 1.000 0.900 CB 1.126 Z: 10 6.118 1.920 0.158 0.594 0.667 0.556 CB 1.258 12 residues pruned to eliminate duplicates Z: 9 3.419 1.580 0.591 0.180 0.625 0.375 CB 1.132 Z: 14 9.553 1.853 0.357 0.459 0.846 0.462 CB 1.298 11 residues pruned to eliminate duplicates Z: 11 7.409 1.908 0.278 0.519 0.800 0.700 N 1.178 11 residues pruned to eliminate duplicates Z: 7 9.850 1.766 0.779 0.715 0.667 0.667 O 1.580 Z: 11 11.242 1.946 0.531 0.744 0.700 0.400 N 1.370 11 residues pruned to eliminate duplicates Z: 10 9.235 1.811 0.104 0.775 0.889 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 9 8.501 1.932 0.334 0.649 0.875 0.625 N 1.161 9 residues pruned to eliminate duplicates Z: 11 9.791 1.624 0.424 0.843 0.900 0.800 CB 1.107 Z: 8 4.897 1.587 0.300 0.304 1.000 0.429 CB 1.115 Z: 9 11.584 1.944 0.713 0.724 0.875 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 14 15.225 1.919 0.299 0.668 0.923 0.769 N 1.572 12 residues pruned to eliminate duplicates Z: 15 14.561 1.695 0.551 0.865 0.929 0.857 CB 1.168 14 residues pruned to eliminate duplicates Z: 9 3.989 1.728 0.271 0.272 0.750 0.375 CB 1.110 Z: 10 10.516 1.883 0.581 0.871 0.889 0.778 CB 0.966 Z: 12 10.118 1.970 0.509 0.525 0.818 0.636 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 3.758 1.754 0.451 0.823 0.800 0.800 CB 0.624 Z: 6 4.822 1.965 -0.161 0.807 1.000 0.800 CB 1.001 6 residues pruned to eliminate duplicates Z: 12 10.284 1.709 0.231 0.841 0.909 0.727 N 1.209 12 residues pruned to eliminate duplicates Z: 10 8.439 1.807 0.320 0.612 0.889 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 17 12.988 1.969 0.336 0.524 0.812 0.375 CB 1.483 17 residues pruned to eliminate duplicates Z: 9 8.545 1.413 0.448 0.862 1.000 0.750 O 1.083 Z: 12 8.158 1.759 0.050 0.800 1.000 0.727 CB 1.025 9 residues pruned to eliminate duplicates Z: 12 6.114 1.714 0.743 0.604 0.727 0.364 CB 0.768 12 residues pruned to eliminate duplicates Z: 10 2.347 1.413 0.385 0.444 0.778 0.222 CB 0.544 Z: 9 4.024 1.933 -0.002 0.346 0.875 0.250 CB 0.997 9 residues pruned to eliminate duplicates Z: 9 9.362 1.818 0.344 0.607 0.875 0.625 CB 1.399 9 residues pruned to eliminate duplicates Z: 8 4.829 1.832 0.303 0.483 1.000 0.429 CB 0.778 Z: 8 3.739 1.888 -0.134 0.857 1.000 0.714 CB 0.637 8 residues pruned to eliminate duplicates Z: 6 4.588 1.757 0.433 0.454 0.600 0.600 CB 1.424 Z: 7 4.185 1.836 0.173 0.476 1.000 0.833 CB 0.813 Z: 9 8.549 1.969 0.187 0.713 0.875 0.625 CB 1.218 7 residues pruned to eliminate duplicates Z: 10 6.642 1.721 0.225 0.422 0.889 0.556 CB 1.281 Z: 11 8.060 1.838 0.461 0.728 0.900 0.700 CB 0.859 11 residues pruned to eliminate duplicates Z: 6 2.572 1.507 0.207 0.472 0.600 0.600 CB 1.085 Z: 10 8.104 1.830 0.068 0.844 1.000 0.778 CB 1.028 7 residues pruned to eliminate duplicates 7 1.898 1.917 -0.061 0.315 0.667 0.500 CB 0.792 ? Z: 7 9.572 1.735 0.206 0.847 1.000 0.833 N 1.387 9 residues pruned to eliminate duplicates Z: 9 7.158 1.820 0.346 0.413 0.750 0.500 CB 1.509 Z: 8 5.656 1.617 0.111 0.587 0.857 0.429 O 1.277 Z: 6 7.809 1.879 0.587 0.723 1.000 0.800 CB 0.957 6 residues pruned to eliminate duplicates Z: 7 3.677 1.609 0.346 0.388 1.000 0.667 CB 0.780 Z: 16 16.843 2.030 0.424 0.562 0.933 0.667 CB 1.517 16 residues pruned to eliminate duplicates Z: 6 10.952 1.716 0.863 0.855 0.800 0.800 N 1.413 Z: 8 9.086 1.723 0.210 0.819 1.000 0.857 N 1.249 6 residues pruned to eliminate duplicates 6 1.362 1.506 -0.393 0.420 1.000 0.400 CB 0.725 ? Z: 10 11.766 1.789 0.369 0.764 0.889 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 11 3.407 1.698 0.137 0.255 0.700 0.200 CB 1.057 7 residues pruned to eliminate duplicates Z: 8 11.395 1.828 0.263 0.811 1.000 0.857 CB 1.423 6 residues pruned to eliminate duplicates Z: 7 2.061 1.669 0.168 0.356 0.667 0.500 CB 0.756 Z: 8 7.021 1.487 0.225 0.746 1.000 0.857 CB 1.170 Z: 10 4.801 1.496 0.684 0.311 0.667 0.222 N 1.175 Z: 6 2.402 1.728 0.420 0.295 0.600 0.400 CB 0.918 Z: 10 3.909 1.724 0.114 0.390 0.778 0.333 CB 0.980 Z: 6 2.087 1.313 0.603 0.331 0.600 0.400 CB 0.889 Z: 6 5.320 1.921 0.161 0.519 1.000 0.800 CB 1.047 6 residues pruned to eliminate duplicates Z: 8 8.571 1.818 0.382 0.786 0.857 0.571 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 6.381 1.676 0.019 0.753 1.000 0.429 O 1.127 8 residues pruned to eliminate duplicates Z: 11 7.440 1.723 0.178 0.513 1.000 0.700 CB 1.144 9 residues pruned to eliminate duplicates Z: 9 4.621 1.746 0.642 0.244 0.625 0.500 CB 1.226 Z: 6 3.648 1.690 0.361 0.656 0.600 0.400 CB 1.023 5 residues pruned to eliminate duplicates Z: 8 6.903 1.708 0.281 0.809 0.857 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 12 11.424 1.792 0.433 0.749 0.818 0.636 CB 1.314 12 residues pruned to eliminate duplicates Z: 12 7.603 1.870 0.408 0.415 0.727 0.455 CB 1.309 12 residues pruned to eliminate duplicates Z: 6 4.577 1.847 0.509 0.260 0.800 0.600 CB 1.208 Z: 10 8.961 1.735 0.354 0.692 0.889 0.444 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 5.101 1.613 0.751 0.359 0.800 0.400 CB 1.176 Z: 6 8.256 1.748 0.639 0.710 0.800 0.800 N 1.332 6 residues pruned to eliminate duplicates Z: 6 5.223 1.809 0.758 0.387 0.600 0.400 CB 1.381 5 residues pruned to eliminate duplicates Z: 13 15.281 1.815 0.728 0.814 0.917 0.667 CB 1.168 19 residues pruned to eliminate duplicates Z: 8 3.434 1.551 0.253 0.208 0.714 0.286 N 1.320 Z: 9 3.843 1.605 0.521 0.356 0.750 0.250 CB 0.867 Z: 6 8.832 1.708 0.725 0.833 0.800 0.400 O 1.257 6 residues pruned to eliminate duplicates Z: 8 9.114 1.677 0.241 0.761 1.000 0.571 N 1.313 9 residues pruned to eliminate duplicates Z: 7 2.870 1.640 -0.019 0.347 0.833 0.500 CB 1.031 Z: 7 5.218 1.546 0.331 0.756 0.833 0.833 CB 0.989 Z: 6 2.787 1.619 -0.192 0.617 0.800 0.400 N 1.067 Z: 11 5.591 1.517 0.584 0.440 0.800 0.500 CB 0.979 Z: 7 5.813 1.638 0.445 0.694 0.833 0.667 CB 1.008 7 residues pruned to eliminate duplicates Z: 6 2.945 1.414 0.502 0.408 0.800 0.400 N 0.854 Z: 12 4.521 1.604 0.183 0.265 0.727 0.364 CB 1.291 Z: 14 9.445 1.701 0.263 0.686 0.923 0.769 CB 1.114 15 residues pruned to eliminate duplicates Z: 7 4.306 1.603 0.297 0.426 0.667 0.333 N 1.369 Z: 6 3.700 1.592 0.313 0.297 0.800 0.600 CB 1.242 Z: 17 6.004 1.535 0.084 0.467 0.812 0.625 CB 1.147 Z: 6 7.498 1.866 0.152 0.643 1.000 1.000 N 1.365 6 residues pruned to eliminate duplicates 8 1.626 1.701 0.641 0.218 0.286 0.143 CB 1.073 ? Z: 11 5.643 1.545 0.753 0.367 0.700 0.500 CB 1.086 11 residues pruned to eliminate duplicates Z: 10 7.026 1.565 0.473 0.508 0.889 0.778 CB 1.134 Z: 6 2.129 1.508 0.579 0.572 0.600 0.600 CB 0.622 Z: 6 8.277 1.621 0.817 0.558 1.000 0.800 CB 1.188 Z: 7 4.211 1.571 0.440 0.400 0.833 0.500 CB 1.014 Z: 11 2.984 1.515 0.505 0.175 0.600 0.400 CB 1.022 10 residues pruned to eliminate duplicates Z: 8 6.047 1.376 0.586 0.646 0.857 0.429 CB 1.066 Z: 16 6.386 1.449 0.646 0.442 0.600 0.333 CB 1.223 15 residues pruned to eliminate duplicates Z: 9 2.772 1.528 0.467 0.211 0.625 0.375 N 0.984 9 residues pruned to eliminate duplicates Z: 6 5.928 1.603 0.361 0.777 1.000 0.600 CB 0.952 Z: 6 9.357 1.789 0.261 0.798 1.000 0.600 N 1.429 6 residues pruned to eliminate duplicates Z: 10 5.190 1.627 0.065 0.707 0.889 0.667 CB 0.931 6 1.860 1.520 0.318 0.341 0.600 0.400 CB 0.823 ? Z: 6 3.118 1.422 0.665 0.413 0.600 0.400 O 1.075 Z: 8 7.349 1.656 0.254 0.735 1.000 0.857 CB 1.083 8 residues pruned to eliminate duplicates Z: 7 3.607 1.504 0.236 0.669 0.833 0.500 C 0.813 Z: 7 2.827 1.461 0.444 0.352 0.667 0.500 N 0.963 Z: 6 4.512 1.355 0.813 0.675 1.000 0.600 CB 0.699 Z: 10 2.677 1.570 0.228 0.297 0.667 0.333 CB 0.872 Z: 9 10.296 1.649 0.828 0.741 1.000 0.875 N 0.973 8 residues pruned to eliminate duplicates Z: 7 3.931 1.627 0.660 0.235 0.667 0.333 CB 1.211 Z: 8 2.864 1.607 0.279 0.289 0.714 0.571 CB 0.935 18 residues pruned to eliminate duplicates Z: 9 7.521 1.858 0.355 0.522 0.875 0.500 CB 1.182 9 residues pruned to eliminate duplicates Z: 9 12.513 1.688 0.686 0.655 1.000 0.625 CB 1.346 Z: 6 3.235 1.435 0.411 0.375 0.800 0.400 N 1.021 Z: 6 5.652 1.543 0.461 0.466 1.000 0.600 N 1.160 7 residues pruned to eliminate duplicates Z: 7 3.157 1.280 0.358 0.436 0.833 0.500 N 0.951 Z: 7 2.107 1.574 0.384 0.247 0.500 0.500 N 1.057 Z: 7 6.920 1.494 0.856 0.548 1.000 0.500 N 0.971 Z: 6 4.119 1.426 0.370 0.713 0.800 0.400 CB 0.972 Z: 6 4.280 1.591 0.642 0.389 0.800 0.400 N 1.030 Z: 7 3.712 1.469 0.512 0.451 0.833 0.667 CB 0.860 Z: 6 6.509 1.784 0.759 0.646 0.800 0.800 CB 1.012 Z: 6 2.276 2.000 -0.024 0.226 0.600 0.200 CB 1.197 6 1.369 1.316 0.492 0.294 0.600 0.400 CB 0.654 ? Z: 9 7.886 1.653 0.377 0.690 1.000 0.500 CB 1.029 6 residues pruned to eliminate duplicates Z: 8 7.364 1.927 -0.065 0.868 1.000 1.000 CB 1.130 8 residues pruned to eliminate duplicates Z: 13 5.538 1.723 0.216 0.364 0.750 0.583 CB 1.179 13 residues pruned to eliminate duplicates Z: 12 7.632 1.532 0.578 0.442 0.909 0.364 CB 1.112 7 1.866 1.282 0.434 0.249 1.000 0.333 CB 0.554 ? 6 1.444 1.010 0.605 0.411 0.800 0.800 CB 0.547 ? 8 1.450 1.187 0.083 0.213 0.857 0.571 N 0.697 ? Z: 8 2.322 1.255 0.137 0.298 0.857 0.571 O 0.899 Z: 6 3.814 1.499 0.572 0.551 0.800 0.600 CB 0.861 6 residues pruned to eliminate duplicates 6 1.310 1.467 0.392 0.100 0.800 0.800 CB 0.598 ? Z: 11 3.523 1.566 0.208 0.508 0.700 0.400 CB 0.835 Z: 10 6.777 1.661 0.269 0.613 0.889 0.556 N 1.082 6 residues pruned to eliminate duplicates Z: 7 2.179 1.521 0.510 0.242 0.500 0.333 CB 1.044 Z: 7 2.568 1.381 0.541 0.393 0.500 0.500 O 1.103 Z: 8 6.898 1.644 0.368 0.814 0.714 0.714 N 1.236 8 residues pruned to eliminate duplicates Z: 19 7.785 1.774 0.445 0.389 0.778 0.500 CB 1.036 19 residues pruned to eliminate duplicates Z: 10 4.087 1.798 0.393 0.452 0.667 0.222 CB 0.857 10 residues pruned to eliminate duplicates 7 1.871 1.177 0.339 0.249 0.667 0.500 N 0.970 ? Z: 8 4.837 1.534 0.522 0.488 0.857 0.571 CB 0.925 7 1.779 1.427 0.160 0.256 0.667 0.500 CB 0.870 ? Z: 7 2.445 1.545 0.542 0.244 0.500 0.333 N 1.126 Z: 7 2.824 1.393 0.262 0.465 0.667 0.500 N 1.019 Z: 8 6.463 1.593 0.600 0.421 0.857 0.571 O 1.214 Z: 7 4.609 1.462 0.588 0.772 0.833 0.667 CB 0.765 7 residues pruned to eliminate duplicates Z: 16 8.378 1.782 0.421 0.474 0.867 0.533 CB 1.013 11 residues pruned to eliminate duplicates Z: 6 2.379 1.295 0.140 0.569 0.800 0.400 CB 0.842 Z: 10 7.880 1.560 0.373 0.857 0.889 0.667 CB 1.017 Z: 7 5.221 1.524 0.574 0.668 0.833 0.667 CB 0.913 6 1.883 1.342 0.379 0.517 0.600 0.600 CB 0.745 ? Z: 6 3.021 1.541 0.284 0.459 0.800 0.600 CB 0.890 Using tripeptides from previous cycle as seeds Z: 7 2.789 1.592 0.273 0.199 0.833 0.500 CB 0.965 6 residues pruned to eliminate duplicates Z: 6 5.979 1.545 0.502 0.487 1.000 0.600 N 1.168 8 residues pruned to eliminate duplicates Z: 6 3.454 1.640 -0.117 0.478 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 12 9.265 1.771 0.353 0.697 0.909 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 9 8.859 1.915 0.414 0.587 0.750 0.500 N 1.419 9 residues pruned to eliminate duplicates Z: 11 5.768 1.780 0.234 0.497 0.700 0.400 CB 1.189 11 residues pruned to eliminate duplicates Z: 10 6.249 1.899 0.264 0.635 0.778 0.667 CB 0.983 10 residues pruned to eliminate duplicates Z: 11 9.044 1.755 0.390 0.668 0.900 0.500 N 1.115 11 residues pruned to eliminate duplicates Z: 14 9.514 1.723 0.219 0.599 1.000 0.462 CB 1.143 14 residues pruned to eliminate duplicates Z: 8 6.962 1.816 0.140 0.791 1.000 0.714 N 0.985 8 residues pruned to eliminate duplicates Z: 6 5.201 1.726 0.069 0.640 1.000 0.600 N 1.106 Z: 6 5.654 1.876 0.542 0.476 1.000 0.400 CB 0.896 6 residues pruned to eliminate duplicates Z: 12 10.614 1.952 0.499 0.606 0.909 0.273 CB 1.088 11 residues pruned to eliminate duplicates Z: 10 17.246 1.919 0.810 0.840 1.000 0.667 CB 1.235 9 residues pruned to eliminate duplicates Z: 9 15.385 2.111 0.610 0.828 0.875 0.500 CB 1.377 9 residues pruned to eliminate duplicates Z: 12 13.105 1.913 0.503 0.670 1.000 0.636 CB 1.175 12 residues pruned to eliminate duplicates Z: 14 9.665 1.737 0.511 0.522 0.923 0.462 CB 1.083 14 residues pruned to eliminate duplicates Z: 12 15.679 1.938 0.741 0.714 1.000 0.545 CB 1.154 11 residues pruned to eliminate duplicates Z: 9 16.268 1.965 0.823 0.780 1.000 0.875 N 1.255 9 residues pruned to eliminate duplicates Z: 13 14.074 1.899 0.644 0.643 0.917 0.583 CB 1.243 13 residues pruned to eliminate duplicates Z: 6 8.796 1.677 0.463 0.816 1.000 1.000 CA 1.218 7 residues pruned to eliminate duplicates Z: 7 8.110 1.592 0.435 0.795 1.000 0.833 CA 1.119 7 residues pruned to eliminate duplicates Z: 6 2.685 1.684 0.386 0.382 0.800 0.200 CB 0.730 6 residues pruned to eliminate duplicates Z: 8 3.194 1.627 0.140 0.461 0.714 0.143 CB 0.949 8 residues pruned to eliminate duplicates Z: 6 5.221 1.643 0.312 0.629 1.000 0.200 CB 0.960 6 residues pruned to eliminate duplicates Z: 10 8.885 1.822 0.448 0.619 0.889 0.778 CB 1.129 9 residues pruned to eliminate duplicates 6 1.949 1.491 0.166 0.294 0.800 0.800 CB 0.789 ? Z: 7 3.149 1.216 0.521 0.530 0.833 0.500 C 0.810 7 residues pruned to eliminate duplicates Z: 11 8.720 1.770 0.405 0.584 0.900 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 6 3.052 1.327 0.284 0.635 1.000 0.400 CB 0.706 Z: 6 4.505 1.562 0.609 0.433 1.000 0.400 CB 0.860 Z: 6 4.058 1.394 0.391 0.426 1.000 0.800 N 1.010 Z: 6 3.339 1.503 0.222 0.353 0.800 0.400 O 1.192 Z: 6 3.604 1.547 0.371 0.295 1.000 0.200 N 0.956 6 residues pruned to eliminate duplicates Z: 10 9.948 1.826 0.371 0.479 1.000 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 11 11.050 1.802 0.446 0.511 1.000 0.500 CB 1.327 Z: 7 8.874 1.711 0.259 0.822 1.000 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 7 5.806 1.611 0.333 0.665 1.000 1.000 CB 0.947 7 residues pruned to eliminate duplicates Z: 10 6.336 1.808 0.146 0.658 0.889 0.778 CB 0.991 10 residues pruned to eliminate duplicates Z: 11 7.205 1.654 0.438 0.512 0.900 0.400 CB 1.052 11 residues pruned to eliminate duplicates Z: 15 14.002 1.755 0.797 0.694 0.857 0.643 CB 1.159 15 residues pruned to eliminate duplicates Z: 14 10.860 1.776 0.627 0.658 0.846 0.538 N 1.064 14 residues pruned to eliminate duplicates Z: 15 14.441 1.763 0.905 0.695 0.929 0.643 CB 1.035 15 residues pruned to eliminate duplicates Z: 12 14.755 1.821 0.741 0.784 0.909 0.545 N 1.202 12 residues pruned to eliminate duplicates Z: 8 7.742 1.680 0.419 0.673 0.857 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 9 11.255 1.703 0.628 0.722 1.000 0.875 N 1.175 9 residues pruned to eliminate duplicates Z: 8 11.008 1.662 0.664 0.737 1.000 1.000 CB 1.217 8 residues pruned to eliminate duplicates Z: 8 12.089 1.670 0.728 0.788 1.000 0.857 N 1.229 8 residues pruned to eliminate duplicates Z: 15 9.524 1.892 0.239 0.484 0.786 0.571 CB 1.404 15 residues pruned to eliminate duplicates Z: 10 8.239 1.897 0.113 0.610 0.889 0.667 N 1.318 10 residues pruned to eliminate duplicates Z: 17 10.001 1.877 0.209 0.487 0.812 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 11 12.373 1.946 0.358 0.676 0.900 0.800 N 1.399 10 residues pruned to eliminate duplicates Z: 6 3.235 1.801 0.239 0.206 0.600 0.200 O 1.530 6 residues pruned to eliminate duplicates Z: 19 10.911 1.836 0.227 0.384 0.889 0.611 N 1.453 19 residues pruned to eliminate duplicates Z: 19 11.323 1.826 0.329 0.376 0.944 0.444 CB 1.330 19 residues pruned to eliminate duplicates Z: 11 12.640 2.071 0.276 0.583 0.900 0.400 CB 1.552 13 residues pruned to eliminate duplicates Z: 10 13.600 1.856 0.331 0.890 1.000 0.889 CB 1.321 9 residues pruned to eliminate duplicates Z: 9 12.236 1.964 0.300 0.864 0.875 0.750 CB 1.420 9 residues pruned to eliminate duplicates Z: 10 15.158 1.981 0.555 0.820 0.889 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 12 8.480 2.086 0.402 0.590 0.636 0.364 CB 1.260 12 residues pruned to eliminate duplicates Z: 12 9.183 2.061 0.275 0.468 0.727 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 11 8.209 1.996 0.608 0.287 0.700 0.400 N 1.469 11 residues pruned to eliminate duplicates Z: 10 10.649 2.148 0.384 0.643 0.778 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 11 8.313 2.101 0.262 0.570 0.700 0.500 CB 1.324 11 residues pruned to eliminate duplicates Z: 14 6.038 1.930 0.341 0.400 0.692 0.462 CB 1.038 14 residues pruned to eliminate duplicates Z: 11 8.004 2.053 0.295 0.500 0.800 0.500 CB 1.190 11 residues pruned to eliminate duplicates Z: 15 8.623 1.934 0.533 0.463 0.714 0.357 CB 1.130 15 residues pruned to eliminate duplicates Z: 11 7.471 1.871 0.881 0.417 0.700 0.200 CB 1.045 11 residues pruned to eliminate duplicates Z: 17 10.905 1.934 0.565 0.506 0.812 0.375 CB 1.102 16 residues pruned to eliminate duplicates Z: 6 3.607 1.488 0.444 0.428 0.800 0.200 O 1.011 Z: 9 6.995 1.577 0.128 0.806 1.000 0.750 CB 1.065 7 residues pruned to eliminate duplicates Z: 11 6.946 1.574 0.678 0.428 0.800 0.200 CB 1.120 7 residues pruned to eliminate duplicates Z: 9 8.593 1.628 0.469 0.693 0.875 0.500 O 1.217 13 residues pruned to eliminate duplicates Z: 10 4.979 1.708 0.284 0.316 0.889 0.333 CB 1.043 5 residues pruned to eliminate duplicates Z: 12 8.661 1.478 0.427 0.601 1.000 0.455 CB 1.125 10 residues pruned to eliminate duplicates Z: 10 7.320 1.665 0.326 0.627 0.889 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 16 8.314 1.805 0.413 0.478 0.800 0.267 CB 1.075 16 residues pruned to eliminate duplicates Z: 6 6.366 1.716 0.875 0.381 1.000 0.800 CB 1.005 6 residues pruned to eliminate duplicates Z: 13 5.760 1.974 0.342 0.389 0.667 0.333 CB 1.059 13 residues pruned to eliminate duplicates Z: 13 8.776 2.031 0.435 0.496 0.917 0.417 CB 0.952 13 residues pruned to eliminate duplicates Z: 6 5.207 2.147 0.032 0.499 0.600 0.400 N 1.753 7 residues pruned to eliminate duplicates Z: 9 7.600 1.736 0.101 0.646 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 10.908 1.973 0.354 0.649 0.857 0.571 CB 1.566 8 residues pruned to eliminate duplicates Z: 9 8.868 1.698 0.228 0.785 0.875 0.500 CB 1.338 8 residues pruned to eliminate duplicates Z: 8 13.065 1.746 0.505 0.784 1.000 1.000 CA 1.463 8 residues pruned to eliminate duplicates Z: 8 5.608 1.813 0.419 0.393 0.857 0.429 CB 1.076 6 residues pruned to eliminate duplicates Z: 6 6.989 2.043 0.536 0.450 0.600 0.400 CB 1.748 7 residues pruned to eliminate duplicates Z: 7 7.132 1.874 0.509 0.397 0.833 0.333 CB 1.377 7 residues pruned to eliminate duplicates Z: 7 6.398 1.746 0.469 0.457 0.833 0.333 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 6.111 1.832 0.474 0.388 0.833 0.167 CB 1.248 8 residues pruned to eliminate duplicates Z: 7 14.028 1.909 0.621 0.769 1.000 0.333 N 1.458 7 residues pruned to eliminate duplicates Z: 8 11.445 1.678 0.625 0.819 1.000 0.571 N 1.203 8 residues pruned to eliminate duplicates Z: 10 7.543 1.599 0.449 0.649 0.889 0.444 N 1.063 10 residues pruned to eliminate duplicates Z: 6 10.949 1.775 0.501 0.808 1.000 0.600 CB 1.405 6 residues pruned to eliminate duplicates Z: 8 10.145 1.798 0.536 0.602 0.857 0.571 CB 1.470 8 residues pruned to eliminate duplicates Z: 8 12.004 1.741 0.653 0.738 0.857 0.429 N 1.485 8 residues pruned to eliminate duplicates Z: 9 7.982 1.664 0.621 0.597 0.750 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 10.611 1.852 0.604 0.516 0.857 0.143 CB 1.551 12 residues pruned to eliminate duplicates Z: 6 14.728 1.695 1.421 0.830 1.000 0.800 O 1.207 7 residues pruned to eliminate duplicates Z: 7 6.219 1.632 0.832 0.407 0.667 0.333 O 1.405 7 residues pruned to eliminate duplicates Z: 9 5.190 1.841 0.649 0.417 0.500 0.375 CB 1.319 9 residues pruned to eliminate duplicates Z: 12 9.644 1.909 0.378 0.391 0.909 0.364 N 1.365 10 residues pruned to eliminate duplicates Z: 6 11.933 2.032 0.685 0.833 1.000 0.400 CB 1.169 22 residues pruned to eliminate duplicates Z: 11 4.976 1.734 0.151 0.366 0.800 0.400 CB 1.138 18 residues pruned to eliminate duplicates Z: 8 8.477 2.127 0.245 0.599 0.857 0.571 N 1.284 8 residues pruned to eliminate duplicates Z: 11 8.613 1.720 0.249 0.489 1.000 0.500 CB 1.283 11 residues pruned to eliminate duplicates Z: 7 8.030 1.913 0.448 0.631 1.000 1.000 CA 1.046 7 residues pruned to eliminate duplicates Z: 9 8.683 2.013 0.272 0.646 1.000 0.625 CB 1.046 Z: 10 10.997 1.878 0.430 0.853 1.000 0.556 CB 1.009 17 residues pruned to eliminate duplicates Z: 9 14.829 1.843 0.848 0.913 0.875 0.750 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 4.804 1.649 0.814 0.622 0.800 0.400 CB 0.800 6 residues pruned to eliminate duplicates Z: 8 10.856 1.822 0.953 0.863 0.857 0.571 CB 0.987 8 residues pruned to eliminate duplicates Z: 9 6.189 1.476 0.133 0.799 1.000 0.625 CB 1.008 7 residues pruned to eliminate duplicates Z: 8 8.514 1.705 0.388 0.804 1.000 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 18 6.455 1.754 0.192 0.518 0.824 0.235 CB 0.893 19 residues pruned to eliminate duplicates Z: 8 7.479 1.464 0.463 0.827 1.000 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 10 4.709 1.833 -0.026 0.510 0.778 0.222 CB 1.120 10 residues pruned to eliminate duplicates 8 1.940 1.837 -0.356 0.463 0.714 0.286 CB 0.902 ? Z: 14 4.970 1.725 -0.026 0.354 0.846 0.154 CB 1.135 14 residues pruned to eliminate duplicates Z: 12 5.173 1.896 0.132 0.324 0.727 0.364 CB 1.212 12 residues pruned to eliminate duplicates Z: 16 6.794 1.680 0.550 0.464 0.800 0.467 CB 0.874 16 residues pruned to eliminate duplicates Z: 12 3.883 1.878 0.025 0.340 0.636 0.364 CB 1.137 12 residues pruned to eliminate duplicates Z: 13 7.447 1.883 0.111 0.454 0.917 0.250 CB 1.175 13 residues pruned to eliminate duplicates Z: 16 6.294 1.706 0.345 0.379 0.733 0.467 CB 1.099 16 residues pruned to eliminate duplicates Z: 17 9.841 1.767 0.294 0.507 0.875 0.438 CB 1.220 17 residues pruned to eliminate duplicates Z: 7 5.656 1.921 0.382 0.475 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 12 4.970 1.623 0.428 0.318 0.818 0.545 CB 0.966 7 residues pruned to eliminate duplicates Z: 6 6.727 1.905 0.428 0.481 0.800 0.400 CB 1.409 7 residues pruned to eliminate duplicates Z: 7 5.433 1.682 0.659 0.503 0.833 0.167 N 0.951 7 residues pruned to eliminate duplicates Z: 9 5.599 1.661 0.421 0.407 1.000 0.375 CB 0.925 8 residues pruned to eliminate duplicates Z: 11 9.788 1.915 0.417 0.504 0.900 0.700 CB 1.262 11 residues pruned to eliminate duplicates Z: 12 10.926 2.009 0.274 0.499 0.909 0.455 O 1.416 12 residues pruned to eliminate duplicates Z: 15 12.381 1.980 0.400 0.559 0.786 0.500 CB 1.435 15 residues pruned to eliminate duplicates Z: 14 12.310 1.906 0.204 0.617 1.000 0.538 CB 1.333 14 residues pruned to eliminate duplicates Z: 12 12.917 2.135 0.298 0.631 0.818 0.455 CB 1.519 12 residues pruned to eliminate duplicates Z: 12 14.715 2.127 0.387 0.629 0.818 0.545 CB 1.627 12 residues pruned to eliminate duplicates Z: 12 14.316 2.088 0.390 0.674 0.818 0.455 CB 1.549 12 residues pruned to eliminate duplicates Z: 13 12.547 2.036 0.441 0.582 0.750 0.583 N 1.522 13 residues pruned to eliminate duplicates Z: 13 11.055 1.909 0.326 0.609 0.833 0.583 CB 1.364 13 residues pruned to eliminate duplicates Z: 15 15.475 2.021 0.409 0.654 0.857 0.714 CB 1.468 15 residues pruned to eliminate duplicates Z: 19 15.168 1.934 0.421 0.685 0.833 0.667 CB 1.318 17 residues pruned to eliminate duplicates Z: 20 19.303 1.808 0.659 0.816 0.842 0.526 CB 1.332 26 residues pruned to eliminate duplicates Z: 20 17.824 1.788 0.617 0.791 0.842 0.684 CB 1.301 20 residues pruned to eliminate duplicates Z: 21 7.929 1.858 0.398 0.358 0.600 0.350 CB 1.327 10 residues pruned to eliminate duplicates Z: 19 19.618 1.891 0.638 0.795 0.889 0.556 CB 1.297 19 residues pruned to eliminate duplicates Z: 24 13.426 1.924 0.429 0.494 0.783 0.348 CB 1.309 24 residues pruned to eliminate duplicates Z: 11 6.592 1.866 0.359 0.418 0.700 0.300 CB 1.280 11 residues pruned to eliminate duplicates Z: 6 5.515 2.003 0.511 0.573 0.600 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 9 4.916 1.770 0.727 0.407 0.625 0.375 CB 1.003 9 residues pruned to eliminate duplicates Z: 11 10.377 1.866 0.601 0.474 0.900 0.500 CB 1.253 19 residues pruned to eliminate duplicates Z: 8 7.433 1.867 0.744 0.571 0.857 0.429 CB 0.940 8 residues pruned to eliminate duplicates Z: 15 10.555 1.845 0.515 0.449 0.857 0.357 CB 1.240 14 residues pruned to eliminate duplicates Z: 8 6.591 1.629 0.328 0.620 0.857 0.571 N 1.199 10 residues pruned to eliminate duplicates Z: 7 8.036 1.739 0.299 0.694 1.000 0.333 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 4.870 1.696 0.301 0.621 0.857 0.571 CB 0.869 8 residues pruned to eliminate duplicates Z: 7 5.195 1.682 0.473 0.620 0.833 0.500 CB 0.917 7 residues pruned to eliminate duplicates Z: 13 6.495 1.670 0.333 0.607 0.750 0.500 CB 1.015 14 residues pruned to eliminate duplicates Z: 8 5.815 1.705 0.466 0.772 1.000 0.714 CB 0.691 8 residues pruned to eliminate duplicates Z: 7 2.295 1.612 -0.089 0.656 1.000 0.667 CB 0.552 7 residues pruned to eliminate duplicates Z: 15 10.021 1.775 0.412 0.505 0.929 0.571 CB 1.145 15 residues pruned to eliminate duplicates Z: 11 6.296 1.805 0.309 0.282 0.900 0.400 CB 1.197 11 residues pruned to eliminate duplicates Z: 16 9.667 1.804 0.307 0.504 0.867 0.467 CB 1.217 16 residues pruned to eliminate duplicates Z: 23 6.960 1.691 0.149 0.354 0.773 0.364 CB 1.157 21 residues pruned to eliminate duplicates Z: 7 4.298 1.495 0.611 0.496 0.667 0.500 CA 1.096 Z: 6 7.727 1.719 0.464 0.661 0.800 0.600 O 1.479 5 residues pruned to eliminate duplicates Z: 7 7.358 1.603 0.446 0.720 0.833 0.500 O 1.275 7 residues pruned to eliminate duplicates Z: 6 4.387 1.780 0.697 0.451 0.600 0.200 N 1.138 6 residues pruned to eliminate duplicates Z: 9 8.906 1.775 0.754 0.643 0.625 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 8 10.796 1.714 1.057 0.629 0.714 0.429 N 1.434 8 residues pruned to eliminate duplicates Z: 9 13.989 1.741 1.033 0.770 0.750 0.375 CB 1.467 7 residues pruned to eliminate duplicates Z: 11 10.679 1.670 0.704 0.770 0.700 0.300 CB 1.335 9 residues pruned to eliminate duplicates Z: 10 12.960 1.688 0.740 0.855 0.889 0.556 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 3.759 1.625 0.446 0.384 0.833 0.500 N 0.887 Z: 8 10.318 1.837 0.677 0.658 0.857 0.143 CB 1.276 6 residues pruned to eliminate duplicates Z: 8 6.016 1.636 0.323 0.681 0.714 0.571 O 1.245 8 residues pruned to eliminate duplicates Z: 11 6.503 1.630 0.309 0.541 0.900 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 10 5.293 1.513 0.646 0.537 0.778 0.444 N 0.878 10 residues pruned to eliminate duplicates Z: 7 2.046 1.656 0.300 0.278 0.667 0.167 N 0.748 7 residues pruned to eliminate duplicates Z: 7 4.369 1.581 0.627 0.329 0.833 0.167 N 1.003 7 residues pruned to eliminate duplicates Z: 7 3.327 1.662 0.356 0.557 0.500 0.000 N 1.141 3 residues pruned to eliminate duplicates Z: 10 8.203 1.506 0.686 0.659 1.000 0.556 N 0.929 9 residues pruned to eliminate duplicates Z: 10 9.132 1.653 0.806 0.705 0.778 0.333 CB 1.088 11 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 12 B: 13 C: 6 D: 12 E: 7 F: 11 G: 11 H: 15 I: 17 J: 16 K: 11 L: 16 M: 8 N: 6 O: 8 P: 7 Q: 15 R: 17 S: 9 T: 26 U: 13 V: 20 W: 12 X: 13 CC for partial structure against native data = 14.85 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.496, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.749 for dens.mod. cycle 7 = 0.300, Contrast = 0.574, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3237 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 706 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 19.852 2.103 0.671 0.795 1.000 0.750 CB 1.543 B: 11 13.051 1.974 0.659 0.795 0.700 0.700 CB 1.391 10 residues pruned to eliminate duplicates C: 12 11.619 1.879 0.238 0.851 1.000 0.818 CB 1.116 D: 11 15.616 1.976 0.539 0.733 0.900 0.700 CB 1.463 9 residues pruned to eliminate duplicates E: 6 4.763 1.626 -0.001 0.746 1.000 0.800 CB 1.053 F: 7 7.001 2.011 0.628 0.483 0.667 0.667 CB 1.332 G: 11 3.105 1.723 -0.012 0.270 0.700 0.400 CB 1.070 H: 6 4.118 1.691 -0.024 0.689 1.000 0.400 CB 0.939 I: 11 9.303 1.907 0.286 0.550 0.800 0.600 O 1.428 J: 8 4.820 1.744 0.576 0.359 0.714 0.429 CB 1.080 K: 11 6.655 1.685 0.217 0.416 0.800 0.200 CB 1.401 L: 10 7.958 1.953 -0.033 0.885 0.889 0.667 CB 1.141 10 residues pruned to eliminate duplicates M: 13 7.118 1.784 0.358 0.289 0.750 0.667 CB 1.433 N: 9 2.248 1.507 0.387 0.366 0.500 0.375 CB 0.878 O: 7 7.623 1.549 0.380 0.842 1.000 0.667 CB 1.086 8 residues pruned to eliminate duplicates P: 10 9.293 1.868 0.337 0.452 0.889 0.667 CB 1.465 Q: 11 8.275 1.811 0.221 0.520 0.900 0.400 CB 1.289 R: 6 3.635 1.676 0.263 0.291 0.800 0.400 CB 1.214 S: 10 10.553 1.898 0.327 0.604 1.000 0.778 N 1.264 T: 7 9.588 1.968 0.201 0.525 1.000 0.333 N 1.616 U: 14 8.708 1.900 0.258 0.491 0.846 0.385 CB 1.205 14 residues pruned to eliminate duplicates V: 14 8.264 1.787 0.406 0.436 0.692 0.308 CB 1.408 W: 6 7.307 1.631 0.275 0.777 1.000 1.000 CB 1.230 5 residues pruned to eliminate duplicates X: 7 5.547 1.766 0.208 0.577 0.833 0.667 N 1.183 11 residues pruned to eliminate duplicates Y: 11 7.898 1.880 0.135 0.685 0.800 0.700 O 1.235 9 residues pruned to eliminate duplicates Z: 12 15.441 1.833 0.544 0.838 1.000 0.909 CB 1.230 12 residues pruned to eliminate duplicates Z: 11 11.081 1.722 0.416 0.717 0.900 0.600 O 1.312 11 residues pruned to eliminate duplicates Z: 6 7.955 1.800 0.547 0.803 0.800 0.600 CB 1.226 Z: 8 8.675 1.974 -0.013 0.694 0.857 0.857 CB 1.643 8 residues pruned to eliminate duplicates Z: 6 7.556 1.810 0.835 0.813 0.600 0.600 N 1.291 Z: 6 5.406 1.652 -0.039 0.778 1.000 0.800 CA 1.192 Z: 8 3.990 1.115 0.786 0.452 0.857 0.429 O 0.928 Z: 7 5.846 1.709 0.256 0.856 1.000 1.000 N 0.820 6 1.369 1.905 -0.349 0.300 0.800 0.600 CB 0.771 ? Z: 9 4.574 1.968 0.436 0.493 0.750 0.625 CB 0.768 9 residues pruned to eliminate duplicates Z: 10 8.363 1.848 0.719 0.378 0.778 0.444 N 1.285 11 residues pruned to eliminate duplicates Z: 7 4.573 1.570 0.552 0.356 0.833 0.667 O 1.074 7 residues pruned to eliminate duplicates Z: 10 8.750 1.914 0.509 0.441 0.778 0.333 N 1.379 Z: 9 17.337 2.087 0.630 0.830 1.000 0.875 N 1.355 9 residues pruned to eliminate duplicates Z: 7 5.323 1.750 0.209 0.491 0.833 0.333 CB 1.243 7 residues pruned to eliminate duplicates Z: 10 7.023 1.765 0.630 0.580 0.667 0.333 CB 1.130 18 residues pruned to eliminate duplicates Z: 13 11.132 1.779 0.497 0.505 0.917 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 6 4.731 1.571 0.221 0.650 1.000 0.800 N 0.959 6 residues pruned to eliminate duplicates Z: 7 4.154 1.491 0.389 0.522 0.833 0.500 CB 0.961 Z: 12 8.767 1.865 0.587 0.575 0.727 0.636 CB 1.142 10 residues pruned to eliminate duplicates Z: 17 8.562 1.770 0.292 0.474 0.875 0.500 CB 1.098 8 residues pruned to eliminate duplicates Z: 6 6.040 1.800 0.782 0.694 0.800 0.400 CB 0.881 6 residues pruned to eliminate duplicates Z: 7 4.777 1.471 0.524 0.292 0.833 0.333 N 1.319 Z: 6 8.931 1.715 0.697 0.825 0.800 0.600 CB 1.294 Z: 16 12.706 1.600 0.484 0.841 0.933 0.600 CB 1.104 12 residues pruned to eliminate duplicates Z: 6 2.506 1.800 -0.103 0.434 0.600 0.400 CB 1.239 Z: 8 6.332 1.973 -0.058 0.702 1.000 0.571 CB 1.071 Z: 8 4.364 1.598 0.455 0.335 0.714 0.714 N 1.190 8 residues pruned to eliminate duplicates Z: 12 8.749 1.819 0.232 0.581 0.909 0.545 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 7.110 1.843 0.763 0.419 0.833 0.833 CB 1.166 Z: 6 3.366 1.601 0.104 0.274 1.000 0.400 CB 1.100 Z: 10 13.491 1.812 0.609 0.877 1.000 0.778 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 6.189 1.776 0.314 0.763 1.000 0.600 CB 0.940 5 residues pruned to eliminate duplicates Z: 6 3.834 1.572 0.695 0.625 0.600 0.600 CB 0.953 Z: 10 6.948 1.833 0.354 0.433 0.778 0.556 CB 1.286 Z: 15 5.944 1.714 0.191 0.333 0.786 0.500 CB 1.189 15 residues pruned to eliminate duplicates Z: 6 5.670 1.797 0.191 0.858 1.000 1.000 CB 0.872 Z: 6 4.183 1.701 0.131 0.527 1.000 0.800 N 0.946 Z: 12 6.712 1.858 0.193 0.279 0.909 0.273 N 1.289 7 residues pruned to eliminate duplicates Z: 11 11.699 1.884 0.754 0.753 0.800 0.400 CB 1.118 Z: 8 4.920 1.816 0.164 0.535 0.714 0.286 CB 1.190 7 residues pruned to eliminate duplicates Z: 12 10.135 1.791 0.398 0.824 0.909 0.545 CB 1.014 12 residues pruned to eliminate duplicates Z: 10 16.971 2.128 0.819 0.806 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 16 8.583 1.709 0.522 0.419 0.733 0.133 CB 1.263 Z: 7 2.533 1.802 0.202 0.083 0.833 0.500 CB 0.982 Z: 6 5.210 1.965 0.138 0.602 0.600 0.400 CB 1.574 Z: 9 4.794 1.643 0.770 0.428 0.750 0.375 CB 0.837 Z: 10 3.029 1.781 0.084 0.325 0.667 0.333 CB 0.951 Z: 11 5.043 1.774 0.012 0.542 0.800 0.500 CB 1.065 11 residues pruned to eliminate duplicates 6 1.489 1.443 0.080 0.274 0.600 0.600 CB 0.920 ? Z: 11 3.066 1.622 0.131 0.261 0.800 0.600 N 0.869 Z: 6 2.481 1.533 -0.168 0.814 1.000 0.800 N 0.662 6 residues pruned to eliminate duplicates 6 1.746 1.186 0.642 0.750 0.800 0.200 N 0.401 ? Z: 9 8.085 1.767 0.364 0.604 0.875 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 11 9.888 1.737 0.456 0.703 0.900 0.600 CB 1.142 11 residues pruned to eliminate duplicates Z: 8 4.304 1.981 -0.003 0.454 0.714 0.429 CB 1.208 Z: 6 5.442 1.603 0.463 0.782 1.000 1.000 CB 0.810 Z: 6 6.910 1.623 0.678 0.797 0.800 0.800 CB 1.094 Z: 8 5.103 1.639 0.346 0.790 0.857 0.857 CB 0.791 7 residues pruned to eliminate duplicates Z: 16 8.975 1.901 0.287 0.447 0.800 0.600 CB 1.251 13 residues pruned to eliminate duplicates Z: 6 3.203 1.209 0.627 0.768 0.800 0.800 N 0.718 Z: 8 4.928 1.562 0.478 0.334 0.857 0.571 N 1.129 9 residues pruned to eliminate duplicates Z: 10 6.653 1.895 0.499 0.336 0.778 0.556 N 1.201 12 residues pruned to eliminate duplicates Z: 8 6.890 1.678 0.905 0.748 1.000 0.714 CB 0.653 Z: 6 3.895 1.552 0.206 0.495 0.800 0.600 N 1.169 Z: 12 8.974 1.736 0.606 0.362 0.909 0.545 N 1.239 7 residues pruned to eliminate duplicates Z: 6 4.392 1.634 0.305 0.530 0.800 0.400 CB 1.118 Z: 9 4.545 1.744 0.411 0.435 0.750 0.500 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 5.768 1.857 0.198 0.509 1.000 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 9 9.449 1.629 0.472 0.547 1.000 0.625 N 1.331 Z: 8 4.964 1.672 0.106 0.560 1.000 0.429 CB 0.957 Z: 10 3.851 1.474 0.624 0.248 0.667 0.556 O 1.076 Z: 7 3.373 1.652 0.477 0.444 0.833 0.500 CB 0.717 Z: 12 12.268 1.795 0.334 0.827 1.000 0.636 CB 1.164 14 residues pruned to eliminate duplicates Z: 10 9.750 1.772 0.550 0.644 0.889 0.667 CB 1.164 10 residues pruned to eliminate duplicates Z: 13 9.484 1.780 0.393 0.792 0.833 0.667 CB 1.025 Z: 6 4.077 1.655 0.742 0.735 1.000 0.400 N 0.512 6 residues pruned to eliminate duplicates Z: 13 5.566 1.859 0.066 0.203 0.917 0.083 CB 1.259 13 residues pruned to eliminate duplicates Z: 6 3.781 1.583 0.338 0.434 0.800 0.600 CB 1.068 Z: 8 4.085 1.509 0.373 0.277 0.857 0.429 N 1.119 Z: 6 4.400 1.544 0.495 0.470 0.800 0.800 CB 1.099 Z: 6 13.733 1.786 0.685 0.800 1.000 0.800 CA 1.569 8 residues pruned to eliminate duplicates Z: 6 5.454 1.591 0.776 0.396 1.000 0.400 N 0.963 15 residues pruned to eliminate duplicates Z: 6 4.234 1.794 0.565 0.370 0.600 0.400 CB 1.291 Z: 6 4.528 1.998 0.308 0.659 0.600 0.400 CB 1.114 Z: 10 7.560 1.744 0.445 0.831 0.889 0.667 CB 0.845 10 residues pruned to eliminate duplicates 8 1.327 1.247 0.220 0.430 0.714 0.429 N 0.496 ? Z: 6 6.656 1.669 0.729 0.633 0.800 0.600 CB 1.137 Z: 8 3.182 1.374 0.601 0.304 0.714 0.571 N 0.952 Z: 10 9.480 1.873 0.383 0.669 0.778 0.333 CB 1.341 20 residues pruned to eliminate duplicates Z: 9 5.201 1.611 0.241 0.471 1.000 0.625 N 0.947 Z: 6 2.104 1.287 0.128 0.324 0.800 0.200 CB 0.984 Z: 8 4.952 1.610 0.879 0.267 0.571 0.286 N 1.411 Z: 6 3.238 1.693 0.204 0.397 0.600 0.600 O 1.321 Z: 9 8.943 1.579 0.736 0.855 1.000 0.750 CB 0.852 9 residues pruned to eliminate duplicates Z: 6 2.383 1.685 -0.107 0.632 0.600 0.400 CB 1.043 4 residues pruned to eliminate duplicates Z: 6 2.627 1.504 0.073 0.635 0.600 0.600 O 1.069 6 residues pruned to eliminate duplicates Z: 6 3.754 1.593 -0.039 0.830 0.800 0.400 CB 1.030 Z: 10 3.888 1.328 0.240 0.451 0.889 0.444 CB 0.932 Z: 6 3.675 1.465 0.774 0.450 0.600 0.400 CB 1.110 Z: 8 5.335 1.503 0.590 0.397 1.000 0.286 CB 0.941 Z: 7 5.268 1.715 0.242 0.420 0.833 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 4.344 1.642 0.457 0.461 0.800 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 17 9.441 1.823 0.314 0.473 0.812 0.500 N 1.246 16 residues pruned to eliminate duplicates Z: 12 3.144 1.651 0.297 0.204 0.727 0.455 CB 0.865 Z: 6 2.298 1.555 0.789 0.299 1.000 0.600 CB 0.462 Z: 9 6.943 1.657 0.220 0.788 1.000 0.500 CB 0.942 Z: 7 2.437 1.588 0.757 0.083 0.667 0.333 CB 0.917 Z: 7 2.371 1.644 0.015 0.564 0.667 0.500 CB 0.818 7 residues pruned to eliminate duplicates Z: 11 9.012 1.665 0.148 0.806 0.900 0.700 N 1.268 11 residues pruned to eliminate duplicates Z: 6 3.608 1.233 0.468 0.421 1.000 0.600 N 0.969 7 1.308 1.047 0.523 0.292 1.000 0.333 N 0.423 ? Z: 6 4.116 1.383 0.226 0.688 0.800 0.600 CB 1.143 6 1.245 1.503 -0.548 0.462 1.000 0.600 CB 0.852 ? Z: 6 3.027 1.655 0.788 0.317 0.600 0.400 CB 0.933 5 residues pruned to eliminate duplicates Z: 9 2.873 1.464 0.403 0.256 0.750 0.500 CB 0.873 Z: 10 4.355 1.622 0.329 0.224 0.889 0.444 CB 1.046 6 1.879 1.267 0.081 0.515 1.000 0.400 CB 0.604 ? Z: 6 2.565 1.064 0.403 0.463 1.000 0.600 CB 0.798 Z: 9 2.573 1.443 0.067 0.212 0.875 0.500 CB 0.949 Z: 6 3.194 1.537 0.473 0.477 0.800 0.600 CB 0.807 7 1.788 1.192 0.236 0.377 0.667 0.500 N 0.848 ? Z: 14 5.517 1.494 0.510 0.288 0.769 0.308 CB 1.119 Z: 10 8.173 1.455 1.030 0.818 0.889 0.778 CB 0.788 10 residues pruned to eliminate duplicates Z: 7 3.680 1.512 0.774 0.214 0.833 0.500 N 0.941 7 residues pruned to eliminate duplicates Z: 6 4.804 1.492 0.568 0.564 1.000 0.400 N 0.863 6 1.544 1.579 0.087 0.180 0.800 0.200 CB 0.740 ? Z: 6 2.704 1.376 0.167 0.283 1.000 0.400 N 0.961 Z: 12 3.912 1.583 0.394 0.271 0.545 0.273 N 1.271 Z: 8 5.275 1.646 -0.031 0.701 0.857 0.429 N 1.214 Z: 10 14.128 1.825 0.504 0.733 1.000 0.778 CB 1.391 10 residues pruned to eliminate duplicates 7 1.407 1.423 0.090 0.143 0.500 0.333 N 1.153 ? 8 1.573 1.250 0.718 0.210 0.571 0.286 N 0.683 ? Z: 11 4.538 1.421 0.534 0.436 0.800 0.500 N 0.879 Z: 7 8.373 1.490 0.834 0.658 0.833 0.500 O 1.296 Using tripeptides from previous cycle as seeds Z: 11 5.671 1.664 0.051 0.455 0.900 0.500 CB 1.193 8 residues pruned to eliminate duplicates Z: 6 4.738 1.499 0.236 0.599 1.000 0.400 CB 1.042 Z: 6 2.403 1.193 0.284 0.352 0.800 0.400 CA 1.030 Z: 6 5.625 1.386 1.137 0.729 1.000 0.600 N 0.691 Z: 6 3.165 1.309 0.770 0.325 0.800 0.400 O 0.926 6 residues pruned to eliminate duplicates Z: 8 4.506 1.586 0.463 0.318 0.857 0.571 N 1.047 13 residues pruned to eliminate duplicates Z: 11 17.022 2.116 0.403 0.794 1.000 0.800 CB 1.402 11 residues pruned to eliminate duplicates Z: 10 16.538 2.158 0.313 0.879 1.000 0.889 CB 1.411 10 residues pruned to eliminate duplicates Z: 9 11.568 2.081 0.293 0.798 0.875 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 16 10.800 1.972 0.346 0.511 0.933 0.533 CB 1.113 17 residues pruned to eliminate duplicates Z: 10 21.196 2.196 0.673 0.867 0.889 0.778 CB 1.583 10 residues pruned to eliminate duplicates Z: 8 18.614 2.229 0.492 0.876 1.000 0.714 CB 1.538 8 residues pruned to eliminate duplicates Z: 10 11.896 2.198 0.253 0.772 0.778 0.667 CB 1.456 10 residues pruned to eliminate duplicates Z: 12 12.829 2.115 0.241 0.644 0.909 0.273 CB 1.417 11 residues pruned to eliminate duplicates Z: 10 14.459 2.168 0.433 0.671 0.889 0.444 CB 1.489 10 residues pruned to eliminate duplicates Z: 10 13.398 2.232 0.540 0.706 0.778 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 11 8.760 1.579 0.363 0.600 0.900 0.800 N 1.300 9 residues pruned to eliminate duplicates Z: 6 4.254 1.316 0.471 0.469 1.000 0.600 CA 1.015 8 residues pruned to eliminate duplicates Z: 7 4.018 1.418 0.476 0.347 0.833 0.500 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 3.370 1.594 0.012 0.354 1.000 0.600 CB 1.094 6 residues pruned to eliminate duplicates Z: 11 10.223 1.896 0.424 0.535 0.900 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 10.261 1.818 0.371 0.588 0.900 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 6 6.116 1.824 0.504 0.735 0.800 0.600 CB 1.009 6 residues pruned to eliminate duplicates 6 2.000 1.928 0.285 0.331 0.400 0.200 CB 1.086 ? Z: 7 7.938 1.939 0.236 0.602 1.000 0.333 CB 1.227 7 residues pruned to eliminate duplicates Z: 13 6.828 1.762 0.310 0.558 0.750 0.417 CB 1.077 13 residues pruned to eliminate duplicates Z: 17 11.761 1.613 0.605 0.618 0.938 0.438 CB 1.084 11 residues pruned to eliminate duplicates Z: 10 11.658 1.765 0.531 0.845 1.000 0.667 CB 1.069 10 residues pruned to eliminate duplicates Z: 13 11.233 1.766 0.573 0.681 0.917 0.833 CB 1.078 13 residues pruned to eliminate duplicates Z: 14 7.962 1.783 0.582 0.633 0.692 0.615 CB 0.998 14 residues pruned to eliminate duplicates Z: 11 6.374 1.843 0.475 0.394 0.800 0.500 N 1.037 11 residues pruned to eliminate duplicates Z: 14 6.389 1.621 0.264 0.486 0.769 0.538 N 1.140 14 residues pruned to eliminate duplicates Z: 8 6.253 1.810 0.523 0.533 0.714 0.429 N 1.162 8 residues pruned to eliminate duplicates Z: 10 4.441 1.605 0.737 0.506 0.889 0.444 N 0.594 10 residues pruned to eliminate duplicates Z: 9 7.422 1.581 0.623 0.577 0.875 0.250 CB 1.085 9 residues pruned to eliminate duplicates Z: 17 10.318 1.797 0.241 0.493 0.938 0.562 N 1.242 17 residues pruned to eliminate duplicates Z: 6 3.098 1.755 0.633 0.298 0.600 0.400 CB 1.010 Z: 6 4.326 1.602 0.139 0.223 1.000 0.400 O 1.468 Z: 10 7.609 1.624 -0.020 0.869 1.000 0.778 CB 1.164 Z: 8 6.086 1.728 0.019 0.886 1.000 0.714 CB 0.942 8 residues pruned to eliminate duplicates Z: 15 8.639 1.980 0.180 0.524 0.714 0.429 CB 1.351 25 residues pruned to eliminate duplicates Z: 19 7.009 2.008 0.312 0.415 0.833 0.333 CB 0.823 28 residues pruned to eliminate duplicates Z: 13 8.052 2.118 0.073 0.574 0.750 0.417 CB 1.270 10 residues pruned to eliminate duplicates Z: 13 7.459 2.063 0.319 0.456 0.583 0.333 CB 1.420 13 residues pruned to eliminate duplicates Z: 11 9.472 2.096 0.385 0.456 0.900 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 18 8.054 1.821 0.632 0.399 0.529 0.412 N 1.381 12 residues pruned to eliminate duplicates Z: 13 11.995 2.068 0.632 0.577 0.833 0.333 CB 1.143 19 residues pruned to eliminate duplicates Z: 14 8.030 1.847 0.316 0.403 0.923 0.308 CB 1.100 14 residues pruned to eliminate duplicates Z: 17 8.153 1.995 0.403 0.373 0.812 0.312 CB 1.027 15 residues pruned to eliminate duplicates Z: 7 5.949 1.665 0.672 0.603 0.833 0.667 N 0.949 7 residues pruned to eliminate duplicates Z: 20 9.623 2.007 0.418 0.374 0.842 0.316 CB 1.054 16 residues pruned to eliminate duplicates Z: 7 2.045 1.221 0.861 0.608 0.500 0.333 O 0.663 Z: 8 4.496 1.546 0.500 0.715 0.714 0.714 O 0.844 6 residues pruned to eliminate duplicates Z: 7 4.383 1.380 0.184 0.856 1.000 1.000 O 0.808 7 residues pruned to eliminate duplicates Z: 9 5.792 1.553 0.403 0.486 0.875 0.375 O 1.090 7 residues pruned to eliminate duplicates Z: 6 6.716 1.513 0.719 0.585 1.000 0.400 O 1.064 6 residues pruned to eliminate duplicates Z: 9 3.308 1.566 0.134 0.261 0.750 0.250 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 4.174 1.590 0.014 0.433 0.875 0.625 O 1.121 9 residues pruned to eliminate duplicates Z: 10 4.563 2.083 0.110 0.489 0.889 0.222 CB 0.748 Z: 7 7.322 1.674 0.875 0.424 0.833 0.500 CA 1.238 10 residues pruned to eliminate duplicates Z: 7 7.885 1.653 0.253 0.796 1.000 0.833 CB 1.199 7 residues pruned to eliminate duplicates Z: 7 7.260 1.620 0.140 0.748 1.000 0.667 N 1.287 7 residues pruned to eliminate duplicates Z: 6 10.705 1.889 0.380 0.797 1.000 0.800 N 1.416 6 residues pruned to eliminate duplicates Z: 6 3.439 1.606 0.538 0.373 0.600 0.200 CB 1.188 Z: 6 7.541 1.774 0.458 0.486 1.000 0.600 N 1.323 6 residues pruned to eliminate duplicates Z: 6 6.109 1.717 0.472 0.339 1.000 0.200 O 1.289 6 residues pruned to eliminate duplicates Z: 6 6.711 1.706 0.474 0.439 1.000 0.400 N 1.272 6 residues pruned to eliminate duplicates Z: 7 6.865 1.681 0.367 0.626 0.833 0.333 N 1.299 7 residues pruned to eliminate duplicates Z: 9 6.903 1.647 0.624 0.515 0.750 0.125 N 1.199 7 residues pruned to eliminate duplicates Z: 9 6.872 1.620 0.595 0.553 0.875 0.250 CB 1.021 8 residues pruned to eliminate duplicates Z: 7 5.504 1.468 0.521 0.752 0.833 0.667 N 0.965 9 residues pruned to eliminate duplicates Z: 6 4.908 1.460 0.877 0.724 0.800 0.600 N 0.818 6 residues pruned to eliminate duplicates Z: 8 9.927 1.608 0.481 0.746 1.000 0.857 CB 1.264 6 residues pruned to eliminate duplicates Z: 7 10.186 1.508 0.490 0.844 1.000 0.833 N 1.377 7 residues pruned to eliminate duplicates Z: 8 6.306 1.624 0.958 0.473 0.571 0.429 O 1.348 8 residues pruned to eliminate duplicates Z: 9 9.883 1.557 0.954 0.729 0.750 0.625 CB 1.246 9 residues pruned to eliminate duplicates Z: 6 10.223 1.584 1.251 0.850 0.800 0.600 N 1.187 6 residues pruned to eliminate duplicates Z: 13 4.978 1.598 0.239 0.296 0.750 0.250 CB 1.214 13 residues pruned to eliminate duplicates Z: 13 4.449 1.731 0.462 0.237 0.583 0.167 N 1.179 13 residues pruned to eliminate duplicates Z: 16 7.628 1.693 0.342 0.266 0.933 0.333 N 1.211 28 residues pruned to eliminate duplicates Z: 9 9.779 1.902 0.531 0.417 0.875 0.375 CB 1.480 Z: 8 7.216 1.959 -0.058 0.835 1.000 0.571 CB 1.108 5 residues pruned to eliminate duplicates Z: 9 10.963 2.028 0.635 0.801 0.750 0.750 CB 1.198 15 residues pruned to eliminate duplicates Z: 9 12.840 2.042 0.710 0.814 0.875 0.625 CB 1.131 12 residues pruned to eliminate duplicates Z: 10 14.115 1.910 0.682 0.774 0.889 0.444 CB 1.293 9 residues pruned to eliminate duplicates Z: 10 11.442 1.813 0.631 0.829 0.778 0.556 CB 1.247 10 residues pruned to eliminate duplicates Z: 11 8.926 1.850 0.900 0.691 0.700 0.200 N 0.963 9 residues pruned to eliminate duplicates Z: 6 3.722 1.574 0.748 0.736 0.600 0.200 CB 0.816 5 residues pruned to eliminate duplicates Z: 6 3.625 1.502 1.369 0.685 0.800 0.200 CB 0.480 6 residues pruned to eliminate duplicates Z: 8 8.438 1.807 0.366 0.827 1.000 0.571 CB 0.974 8 residues pruned to eliminate duplicates Z: 9 9.767 1.852 0.445 0.771 0.875 0.500 CB 1.161 8 residues pruned to eliminate duplicates Z: 7 6.575 1.744 0.319 0.737 0.833 0.667 CB 1.132 7 residues pruned to eliminate duplicates Z: 10 5.438 2.005 -0.051 0.407 1.000 0.222 CB 1.049 10 residues pruned to eliminate duplicates Z: 10 6.120 1.998 -0.060 0.508 1.000 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 12 5.563 1.963 -0.003 0.525 0.909 0.273 CB 0.920 12 residues pruned to eliminate duplicates Z: 9 7.543 2.025 0.396 0.399 1.000 0.375 CB 1.049 9 residues pruned to eliminate duplicates Z: 11 4.696 1.864 0.179 0.331 0.900 0.200 CB 0.904 11 residues pruned to eliminate duplicates Z: 12 8.949 1.949 0.200 0.518 0.909 0.545 CB 1.247 8 residues pruned to eliminate duplicates Z: 7 5.651 1.649 0.407 0.431 0.833 0.667 CA 1.282 Z: 7 4.364 1.778 0.221 0.547 0.833 0.167 CB 0.941 7 residues pruned to eliminate duplicates Z: 7 5.294 1.845 0.466 0.222 0.833 0.333 CA 1.329 7 residues pruned to eliminate duplicates Z: 6 3.599 1.756 0.595 0.342 0.600 0.400 CB 1.137 6 residues pruned to eliminate duplicates Z: 10 3.912 1.692 0.643 0.191 0.778 0.444 CB 0.872 10 residues pruned to eliminate duplicates Z: 11 3.412 1.679 0.174 0.505 0.800 0.600 CB 0.680 3 residues pruned to eliminate duplicates Z: 11 19.488 2.040 0.502 0.701 1.000 0.900 O 1.674 11 residues pruned to eliminate duplicates Z: 10 15.364 2.063 0.290 0.753 1.000 0.778 N 1.536 10 residues pruned to eliminate duplicates Z: 12 10.708 1.875 0.466 0.614 0.818 0.273 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 8.247 1.904 0.431 0.333 0.692 0.385 CB 1.456 14 residues pruned to eliminate duplicates Z: 20 11.872 1.842 0.392 0.426 0.789 0.316 CB 1.453 20 residues pruned to eliminate duplicates Z: 14 11.711 1.996 0.211 0.664 0.769 0.462 N 1.500 14 residues pruned to eliminate duplicates Z: 24 9.425 1.817 0.366 0.430 0.652 0.391 CB 1.305 24 residues pruned to eliminate duplicates Z: 15 10.708 1.989 0.364 0.503 0.714 0.643 CB 1.472 15 residues pruned to eliminate duplicates Z: 14 11.122 1.874 0.639 0.495 0.769 0.462 CB 1.313 14 residues pruned to eliminate duplicates Z: 16 14.502 1.943 0.527 0.617 0.867 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 19 9.627 1.856 0.485 0.544 0.667 0.500 CB 1.183 19 residues pruned to eliminate duplicates 7 1.425 1.692 0.707 0.447 0.500 0.167 N 0.425 ? Z: 13 9.209 1.869 0.605 0.482 0.750 0.250 CB 1.204 11 residues pruned to eliminate duplicates Z: 18 14.622 1.908 0.494 0.736 0.882 0.706 CB 1.141 22 residues pruned to eliminate duplicates Z: 6 8.971 2.035 0.420 0.786 1.000 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 11 7.171 1.916 0.339 0.466 0.700 0.300 CB 1.308 11 residues pruned to eliminate duplicates Z: 20 17.510 1.758 0.609 0.850 0.842 0.737 CB 1.249 20 residues pruned to eliminate duplicates Z: 11 10.396 1.960 0.469 0.450 0.900 0.200 CB 1.335 11 residues pruned to eliminate duplicates Z: 7 6.214 1.767 0.810 0.623 0.833 0.333 CB 0.848 7 residues pruned to eliminate duplicates Z: 10 12.006 1.945 0.473 0.488 1.000 0.222 CB 1.414 10 residues pruned to eliminate duplicates Z: 6 3.838 1.550 0.324 0.283 1.000 0.400 CA 1.068 6 residues pruned to eliminate duplicates Z: 6 2.935 1.743 0.452 0.376 0.800 0.600 CB 0.740 6 residues pruned to eliminate duplicates Z: 9 5.305 1.734 0.454 0.293 1.000 0.250 CB 0.938 9 residues pruned to eliminate duplicates Z: 7 4.453 1.653 0.286 0.620 0.833 0.833 CB 0.916 8 residues pruned to eliminate duplicates Z: 6 5.079 1.710 -0.051 0.718 1.000 0.600 N 1.148 6 residues pruned to eliminate duplicates Z: 7 5.774 1.686 0.302 0.589 0.833 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 11 6.086 1.685 0.126 0.567 0.900 0.600 N 1.056 7 residues pruned to eliminate duplicates Z: 9 7.144 1.600 0.410 0.827 1.000 0.750 CB 0.844 9 residues pruned to eliminate duplicates Z: 7 5.132 1.553 0.542 0.860 1.000 0.667 CB 0.643 7 residues pruned to eliminate duplicates Z: 9 3.763 1.681 0.089 0.320 1.000 0.500 CB 0.887 Z: 6 3.246 1.389 0.764 0.490 1.000 0.800 N 0.598 7 residues pruned to eliminate duplicates 6 0.966 1.247 0.214 0.312 0.800 0.200 CB 0.439 ? Z: 7 2.280 1.373 0.089 0.346 0.667 0.000 N 1.103 7 residues pruned to eliminate duplicates Z: 7 6.375 1.714 0.620 0.428 0.833 0.500 N 1.212 7 residues pruned to eliminate duplicates Z: 7 6.363 1.672 0.384 0.364 1.000 0.500 CA 1.299 5 residues pruned to eliminate duplicates Z: 6 6.300 1.795 0.290 0.665 0.800 0.600 O 1.306 6 residues pruned to eliminate duplicates Z: 7 17.571 1.799 0.868 0.879 1.000 0.833 CA 1.548 Z: 7 15.364 1.767 0.923 0.902 1.000 0.833 O 1.316 12 residues pruned to eliminate duplicates Z: 9 11.476 1.689 0.913 0.858 0.750 0.375 N 1.233 11 residues pruned to eliminate duplicates Z: 9 13.855 1.693 0.750 0.853 0.875 0.625 N 1.396 9 residues pruned to eliminate duplicates Z: 8 2.686 1.480 0.358 0.409 0.571 0.286 CB 0.972 Z: 10 8.635 1.631 0.203 0.792 1.000 0.556 CB 1.135 6 residues pruned to eliminate duplicates Z: 15 10.086 1.622 0.333 0.630 0.857 0.357 CB 1.288 17 residues pruned to eliminate duplicates Z: 7 4.597 1.799 0.622 0.485 0.667 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 7 11.058 1.820 0.814 0.651 1.000 0.167 CB 1.189 8 residues pruned to eliminate duplicates Z: 12 7.795 1.610 0.577 0.613 0.818 0.000 CB 1.016 12 residues pruned to eliminate duplicates Z: 10 7.951 1.703 0.556 0.465 0.889 0.222 CB 1.165 10 residues pruned to eliminate duplicates Z: 10 3.897 1.507 0.858 0.512 0.556 0.222 CB 0.825 9 residues pruned to eliminate duplicates Z: 12 7.389 1.684 0.546 0.721 0.818 0.545 CB 0.857 20 residues pruned to eliminate duplicates Z: 9 4.398 1.681 0.429 0.496 0.750 0.500 CB 0.866 266 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 10 D: 12 E: 6 F: 6 G: 11 H: 7 I: 12 J: 9 K: 11 L: 18 M: 6 N: 7 O: 6 P: 6 Q: 8 R: 8 S: 16 T: 13 U: 8 V: 8 W: 26 X: 12 Y: 6 Z: 8 Z: 8 CC for partial structure against native data = 13.40 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.493, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.750 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3187 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 698 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.111 2.077 0.323 0.709 0.875 0.625 CB 1.229 B: 8 5.603 1.802 0.076 0.500 0.857 0.714 CB 1.273 C: 13 14.279 1.899 0.780 0.499 0.833 0.417 CB 1.465 D: 6 4.841 1.859 0.262 0.478 0.800 0.600 CB 1.179 E: 12 7.557 1.811 0.193 0.428 0.909 0.364 CB 1.250 F: 7 7.312 1.988 0.350 0.704 0.667 0.333 CB 1.386 G: 13 8.001 1.649 0.372 0.753 0.833 0.583 CB 0.977 H: 6 4.070 1.692 0.797 0.507 0.600 0.600 CB 0.991 I: 6 4.186 1.762 0.192 0.559 0.800 0.400 N 1.052 J: 9 6.195 1.972 0.011 0.777 0.875 0.750 CB 0.983 K: 9 9.971 1.964 0.201 0.669 0.875 0.500 CB 1.460 L: 10 12.244 1.861 0.581 0.782 0.889 0.778 CB 1.217 6 1.726 1.887 -0.031 0.461 0.400 0.400 CB 1.098 ? M: 13 12.164 1.758 0.434 0.745 0.833 0.667 CB 1.342 9 residues pruned to eliminate duplicates N: 13 9.597 1.666 0.738 0.605 0.750 0.583 O 1.154 10 residues pruned to eliminate duplicates O: 10 5.954 1.845 0.468 0.369 0.667 0.333 CB 1.265 P: 8 5.469 1.684 0.119 0.479 0.857 0.714 CB 1.306 Q: 8 4.768 1.810 0.308 0.226 0.714 0.286 N 1.469 R: 6 3.536 1.738 0.501 0.499 0.600 0.400 N 1.011 S: 7 8.639 1.500 1.100 0.499 1.000 0.667 N 1.121 7 residues pruned to eliminate duplicates T: 6 2.217 1.636 0.767 0.558 0.800 0.400 CB 0.405 U: 10 9.266 1.789 0.114 0.766 1.000 0.889 N 1.223 V: 10 6.463 1.901 0.378 0.653 0.667 0.333 CB 1.070 10 residues pruned to eliminate duplicates W: 8 9.533 1.744 0.503 0.817 1.000 0.143 CB 1.044 5 residues pruned to eliminate duplicates X: 8 4.666 1.525 0.079 0.663 0.857 0.571 N 1.076 Y: 8 6.849 1.828 0.586 0.728 1.000 0.857 CB 0.728 Z: 10 13.951 1.889 0.460 0.856 1.000 0.889 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 5.581 1.937 0.832 0.535 0.625 0.375 CB 0.860 9 residues pruned to eliminate duplicates Z: 6 2.925 1.842 0.001 0.664 0.800 0.800 CB 0.762 6 residues pruned to eliminate duplicates Z: 9 12.393 1.914 0.416 0.689 0.875 0.625 CB 1.554 9 residues pruned to eliminate duplicates Z: 7 16.315 2.165 0.691 0.830 1.000 1.000 CB 1.367 7 residues pruned to eliminate duplicates Z: 6 3.754 1.957 0.354 0.481 0.600 0.400 CB 1.077 Z: 7 5.449 1.909 0.223 0.706 0.833 0.833 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 3.979 1.941 -0.095 0.612 1.000 0.600 CB 0.911 Z: 7 6.326 1.669 0.328 0.561 1.000 0.500 N 1.098 Z: 6 3.465 1.582 0.459 0.236 0.800 0.600 C 1.140 Z: 15 13.307 1.734 0.647 0.739 0.929 0.857 CB 1.082 14 residues pruned to eliminate duplicates Z: 15 11.120 1.705 0.418 0.740 0.857 0.500 CB 1.156 15 residues pruned to eliminate duplicates Z: 7 4.807 1.835 0.438 0.601 0.833 0.500 CB 0.810 Z: 6 4.811 2.015 0.059 0.708 1.000 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 11 8.437 1.656 0.239 0.581 1.000 0.400 CB 1.203 Z: 9 12.682 1.844 0.384 0.752 1.000 0.750 CB 1.403 8 residues pruned to eliminate duplicates Z: 9 10.537 1.748 0.770 0.745 0.750 0.625 N 1.289 9 residues pruned to eliminate duplicates Z: 11 7.133 1.784 0.072 0.526 1.000 0.400 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 5.334 1.800 0.113 0.559 1.000 0.600 CB 1.125 Z: 8 5.872 1.917 0.223 0.574 0.857 0.571 CB 1.028 Z: 6 3.530 1.426 0.937 0.382 0.800 0.600 CB 0.810 Z: 8 6.716 1.794 0.263 0.656 0.857 0.429 N 1.131 8 residues pruned to eliminate duplicates Z: 6 7.087 1.666 0.151 0.710 1.000 0.200 CB 1.367 Z: 7 4.062 1.442 0.153 0.836 0.833 0.500 N 0.896 Z: 7 7.575 1.980 0.376 0.763 0.667 0.500 CB 1.348 8 residues pruned to eliminate duplicates Z: 9 5.066 1.612 0.399 0.459 0.875 0.750 N 0.946 8 residues pruned to eliminate duplicates Z: 10 4.269 1.694 0.521 0.597 0.889 0.444 CB 0.567 Z: 7 4.452 1.739 0.364 0.298 0.833 0.500 CB 1.152 Z: 9 16.637 1.990 0.629 0.828 1.000 0.625 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 5.600 1.711 0.790 0.262 0.800 0.500 CB 0.948 Z: 8 6.160 1.445 0.245 0.736 0.857 0.571 CB 1.222 Z: 8 6.233 1.537 0.691 0.580 1.000 0.571 N 0.840 14 residues pruned to eliminate duplicates Z: 6 3.800 1.682 0.057 0.441 0.800 0.200 CB 1.270 Z: 6 2.243 1.808 -0.104 0.606 0.800 0.600 CB 0.700 5 residues pruned to eliminate duplicates Z: 6 3.783 1.124 0.793 0.642 0.800 0.600 O 0.919 Z: 11 3.812 1.746 0.471 0.360 0.500 0.400 CB 1.092 Z: 6 5.466 1.775 0.391 0.815 0.800 0.800 CB 0.942 Z: 6 3.782 1.744 0.273 0.227 0.800 0.400 CB 1.309 Z: 7 3.148 1.568 0.387 0.259 0.667 0.500 N 1.168 Z: 12 6.593 1.666 0.297 0.400 1.000 0.727 CB 1.022 9 residues pruned to eliminate duplicates Z: 6 4.408 1.572 0.328 0.406 0.800 0.600 N 1.303 Z: 9 16.022 1.994 0.385 0.779 1.000 0.625 N 1.603 9 residues pruned to eliminate duplicates 7 1.760 1.645 0.200 0.206 0.500 0.333 CB 1.031 ? Z: 8 2.189 1.645 0.218 0.497 0.714 0.429 CB 0.580 Z: 8 3.189 1.696 0.381 0.242 0.571 0.286 CB 1.213 Z: 8 5.998 1.867 0.192 0.546 1.000 0.714 CB 0.974 10 residues pruned to eliminate duplicates Z: 8 5.064 1.654 0.155 0.528 1.000 0.429 CB 0.974 Z: 6 3.691 1.558 1.045 0.621 0.800 0.600 CB 0.578 Z: 9 4.264 1.392 0.386 0.487 1.000 0.500 CB 0.792 Z: 11 5.361 1.545 0.665 0.301 0.800 0.500 N 1.029 Z: 10 5.717 1.833 0.145 0.355 0.778 0.222 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 4.637 1.633 0.155 0.556 0.800 0.400 CB 1.301 Z: 11 5.886 1.622 0.230 0.551 0.800 0.600 CB 1.110 Z: 10 10.154 1.752 0.399 0.627 0.889 0.556 N 1.379 8 residues pruned to eliminate duplicates Z: 8 2.884 1.666 0.534 0.298 0.429 0.286 N 1.248 Z: 7 5.583 1.693 0.495 0.641 0.667 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 7.395 1.833 0.183 0.854 1.000 1.000 CB 0.952 Z: 7 4.339 1.804 0.208 0.459 0.833 0.667 CB 1.017 Z: 8 6.226 1.848 0.180 0.719 1.000 0.857 CB 0.885 8 residues pruned to eliminate duplicates Z: 7 3.993 1.517 0.079 0.722 0.833 0.500 O 0.978 7 residues pruned to eliminate duplicates Z: 6 2.733 1.288 0.601 0.724 0.600 0.600 O 0.808 Z: 10 9.471 1.738 0.300 0.692 1.000 0.778 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 6.071 1.921 0.293 0.380 0.875 0.500 CB 1.122 Z: 9 3.501 1.413 0.482 0.202 0.750 0.500 CB 1.122 Z: 7 2.723 1.423 0.071 0.677 0.833 0.667 CB 0.743 5 residues pruned to eliminate duplicates Z: 9 5.337 1.543 0.391 0.473 0.875 0.375 CB 1.032 Z: 10 5.970 1.499 1.253 0.726 0.778 0.333 CB 0.618 7 residues pruned to eliminate duplicates Z: 13 7.586 1.742 0.695 0.372 0.667 0.667 N 1.276 Z: 13 6.092 1.444 0.431 0.352 0.833 0.583 N 1.199 Z: 9 12.699 1.922 0.430 0.612 1.000 0.750 CB 1.468 9 residues pruned to eliminate duplicates Z: 6 3.247 1.610 -0.240 0.701 1.000 0.600 CB 0.988 4 residues pruned to eliminate duplicates Z: 9 13.237 1.880 0.566 0.867 1.000 0.750 CB 1.162 16 residues pruned to eliminate duplicates Z: 7 3.153 1.640 -0.052 0.366 0.667 0.667 O 1.434 7 residues pruned to eliminate duplicates Z: 8 3.271 1.638 0.576 0.235 0.571 0.429 CB 1.141 6 1.277 1.223 0.081 0.296 0.800 0.400 CB 0.679 ? Z: 9 3.483 1.572 0.321 0.325 0.625 0.375 CB 1.150 Z: 8 4.013 1.556 0.668 0.563 0.571 0.286 N 0.962 Z: 6 2.791 1.532 0.313 0.300 0.800 0.800 CB 0.970 6 1.318 1.535 0.038 0.452 0.600 0.400 CB 0.648 ? Z: 8 3.719 1.819 0.623 0.337 0.857 0.286 CB 0.664 8 residues pruned to eliminate duplicates Z: 6 3.633 1.517 0.612 0.300 0.800 0.600 CB 1.039 Z: 7 4.603 1.258 0.578 0.620 1.000 0.667 CB 0.845 Z: 6 4.545 1.367 0.787 0.810 0.800 0.800 CB 0.794 6 residues pruned to eliminate duplicates Z: 8 4.631 1.525 0.953 0.345 0.714 0.429 CB 0.973 Z: 10 7.658 1.799 0.254 0.558 0.889 0.667 CB 1.203 11 residues pruned to eliminate duplicates Z: 8 6.632 1.526 0.299 0.809 1.000 0.857 CB 0.966 Z: 8 6.751 1.637 0.466 0.397 0.857 0.429 CB 1.383 Z: 12 9.243 1.726 0.451 0.794 0.909 0.636 CB 0.946 10 residues pruned to eliminate duplicates Z: 7 3.664 1.464 0.337 0.247 1.000 1.000 N 1.023 Z: 7 6.872 1.847 0.345 0.451 0.833 0.667 O 1.425 7 residues pruned to eliminate duplicates Z: 11 8.646 1.640 0.440 0.599 0.800 0.500 N 1.317 10 residues pruned to eliminate duplicates Z: 9 5.954 1.541 0.607 0.276 0.875 0.625 CB 1.251 Z: 8 2.925 1.492 0.853 0.287 0.857 0.571 CB 0.592 Z: 13 6.529 1.511 0.463 0.557 0.833 0.667 CB 0.968 13 residues pruned to eliminate duplicates Z: 9 5.322 1.863 0.215 0.537 0.750 0.500 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 8.333 1.574 1.177 0.783 0.600 0.600 CB 1.412 Z: 9 2.287 1.346 0.238 0.237 0.625 0.375 CB 1.052 8 1.639 1.443 0.002 0.254 0.571 0.286 CB 0.994 ? Z: 10 4.101 1.529 0.184 0.233 0.889 0.556 CB 1.159 5 residues pruned to eliminate duplicates Z: 7 5.768 1.416 0.508 0.746 1.000 1.000 CB 0.885 7 residues pruned to eliminate duplicates Z: 9 4.159 1.472 0.651 0.544 0.875 0.500 CB 0.662 6 1.637 1.288 0.449 0.345 0.600 0.400 N 0.774 ? 6 1.656 1.239 0.622 0.223 0.800 0.400 N 0.637 ? 8 1.720 1.491 0.285 0.240 0.571 0.286 N 0.803 ? Z: 11 6.627 1.484 0.476 0.478 0.800 0.400 N 1.223 11 residues pruned to eliminate duplicates Z: 6 3.606 1.077 0.533 0.864 1.000 1.000 CB 0.716 Z: 7 6.455 1.766 0.245 0.686 0.833 0.333 O 1.213 7 residues pruned to eliminate duplicates Z: 6 4.817 1.497 0.235 0.590 1.000 1.000 CB 1.068 6 residues pruned to eliminate duplicates Z: 11 6.091 1.660 0.367 0.485 0.900 0.500 CB 0.957 11 residues pruned to eliminate duplicates Z: 10 7.656 1.581 0.216 0.586 1.000 0.556 CB 1.222 10 residues pruned to eliminate duplicates Z: 7 2.562 1.363 -0.020 0.525 1.000 0.667 CB 0.764 Z: 10 3.710 1.603 0.442 0.059 0.778 0.444 CB 1.229 10 residues pruned to eliminate duplicates 7 1.409 1.499 0.530 0.299 0.667 0.333 CB 0.471 ? Z: 10 3.653 1.308 0.508 0.415 0.667 0.444 O 1.012 Z: 6 4.548 1.326 0.511 0.491 1.000 0.600 CA 1.025 Z: 7 2.711 1.440 0.080 0.471 0.833 0.333 CB 0.880 4 residues pruned to eliminate duplicates Z: 17 4.666 1.694 0.197 0.295 0.625 0.375 CB 1.159 17 residues pruned to eliminate duplicates Z: 8 4.449 1.831 0.092 0.361 0.714 0.143 CB 1.368 Z: 6 2.359 1.475 0.033 0.191 1.000 0.600 N 1.002 6 residues pruned to eliminate duplicates Z: 9 2.298 1.371 0.473 0.067 0.750 0.375 N 0.946 Using tripeptides from previous cycle as seeds Z: 13 5.716 1.734 0.370 0.451 0.750 0.583 CB 0.974 13 residues pruned to eliminate duplicates Z: 12 8.588 1.895 0.509 0.517 0.818 0.636 CB 1.089 12 residues pruned to eliminate duplicates Z: 13 7.419 1.834 0.315 0.539 0.833 0.750 CB 1.025 13 residues pruned to eliminate duplicates Z: 10 5.908 1.879 0.410 0.559 0.778 0.556 CB 0.902 10 residues pruned to eliminate duplicates Z: 10 4.901 1.673 0.098 0.564 0.889 0.667 CB 0.940 10 residues pruned to eliminate duplicates Z: 11 3.418 1.837 0.279 0.440 0.700 0.400 CB 0.699 11 residues pruned to eliminate duplicates Z: 8 5.385 1.840 0.222 0.552 0.857 0.714 N 1.004 8 residues pruned to eliminate duplicates Z: 9 8.561 1.800 0.288 0.722 1.000 0.875 N 1.069 10 residues pruned to eliminate duplicates Z: 6 2.350 1.518 -0.083 0.418 0.800 0.400 N 1.028 Z: 6 3.817 1.738 0.184 0.284 0.800 0.200 CB 1.323 Z: 6 2.986 1.410 0.749 0.625 0.800 0.800 CB 0.602 Z: 6 4.403 1.630 0.452 0.387 1.000 1.000 N 0.938 7 residues pruned to eliminate duplicates Z: 11 15.513 2.122 0.379 0.745 0.900 0.600 CB 1.496 10 residues pruned to eliminate duplicates Z: 12 15.125 1.967 0.649 0.655 0.909 0.727 CB 1.339 11 residues pruned to eliminate duplicates Z: 9 17.392 2.181 0.715 0.873 0.875 0.875 CB 1.369 10 residues pruned to eliminate duplicates Z: 10 13.630 2.117 0.554 0.794 0.778 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 10 15.783 2.262 0.403 0.673 1.000 0.444 CB 1.413 11 residues pruned to eliminate duplicates Z: 9 15.246 2.171 0.602 0.778 0.875 0.625 CB 1.385 9 residues pruned to eliminate duplicates Z: 11 16.116 2.137 0.478 0.700 1.000 0.600 CB 1.345 11 residues pruned to eliminate duplicates Z: 9 15.562 2.115 0.630 0.840 0.875 0.750 CB 1.361 9 residues pruned to eliminate duplicates Z: 10 19.867 2.265 0.632 0.737 1.000 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 12 16.427 2.097 0.612 0.754 0.909 0.545 CB 1.285 11 residues pruned to eliminate duplicates Z: 6 9.675 1.789 0.371 0.627 1.000 0.800 CA 1.566 6 residues pruned to eliminate duplicates Z: 8 4.523 1.423 0.317 0.857 1.000 0.714 CB 0.672 6 residues pruned to eliminate duplicates Z: 11 9.123 1.670 0.290 0.809 0.900 0.700 CB 1.137 13 residues pruned to eliminate duplicates Z: 6 3.067 1.707 0.426 0.517 0.600 0.400 CB 0.924 6 residues pruned to eliminate duplicates Z: 14 8.876 1.764 0.384 0.679 0.769 0.615 CB 1.111 12 residues pruned to eliminate duplicates Z: 12 12.933 1.698 0.504 0.849 1.000 0.636 CB 1.131 12 residues pruned to eliminate duplicates Z: 16 7.757 1.655 0.163 0.666 0.867 0.800 CB 1.030 16 residues pruned to eliminate duplicates Z: 24 10.829 1.752 0.259 0.516 0.870 0.478 CB 1.160 24 residues pruned to eliminate duplicates Z: 12 12.825 1.734 0.284 0.856 1.000 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 22 9.285 1.754 0.525 0.386 0.762 0.381 CB 1.122 22 residues pruned to eliminate duplicates Z: 19 9.027 1.785 0.553 0.440 0.778 0.333 CB 1.050 19 residues pruned to eliminate duplicates Z: 19 7.505 1.786 0.314 0.413 0.667 0.222 CB 1.239 19 residues pruned to eliminate duplicates Z: 12 6.789 1.626 0.474 0.424 0.818 0.364 N 1.129 12 residues pruned to eliminate duplicates Z: 6 3.455 1.517 0.557 0.440 0.600 0.000 N 1.160 Z: 6 8.548 2.071 0.550 0.409 1.000 0.600 CB 1.310 Z: 12 5.015 1.716 0.780 0.196 0.818 0.273 CB 0.870 4 residues pruned to eliminate duplicates Z: 8 8.910 1.726 0.640 0.569 0.857 0.571 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 7.017 1.747 -0.020 0.775 1.000 0.833 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 6.451 1.619 0.449 0.485 0.875 0.625 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 5.621 1.580 0.541 0.571 1.000 0.800 O 0.964 Z: 8 5.685 1.606 0.225 0.413 1.000 0.286 O 1.196 8 residues pruned to eliminate duplicates Z: 7 6.118 1.635 0.277 0.497 1.000 0.333 CB 1.200 7 residues pruned to eliminate duplicates Z: 8 7.984 1.657 0.313 0.806 0.857 0.286 CB 1.239 Z: 6 5.162 1.899 0.252 0.722 0.600 0.400 N 1.325 6 residues pruned to eliminate duplicates Z: 8 7.922 1.707 0.478 0.653 0.857 0.429 CB 1.201 20 residues pruned to eliminate duplicates Z: 7 6.755 1.736 0.472 0.683 0.667 0.667 N 1.368 7 residues pruned to eliminate duplicates Z: 6 6.234 1.727 0.779 0.425 0.800 0.200 N 1.226 Z: 9 7.513 1.601 0.800 0.704 0.750 0.375 N 1.021 6 residues pruned to eliminate duplicates Z: 7 8.877 1.643 0.620 0.735 1.000 0.833 CB 1.102 5 residues pruned to eliminate duplicates Z: 7 17.587 1.859 0.888 0.893 1.000 0.833 N 1.468 10 residues pruned to eliminate duplicates Z: 7 15.621 1.793 0.987 0.820 1.000 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 7 16.338 1.752 1.048 0.898 1.000 0.667 N 1.330 7 residues pruned to eliminate duplicates Z: 6 5.708 1.604 0.992 0.780 0.600 0.600 N 1.041 6 residues pruned to eliminate duplicates Z: 10 7.574 1.863 0.482 0.494 0.667 0.222 CB 1.380 Z: 12 5.979 1.798 0.384 0.457 0.636 0.455 CB 1.190 22 residues pruned to eliminate duplicates Z: 11 9.044 1.889 0.226 0.554 0.800 0.300 CB 1.464 11 residues pruned to eliminate duplicates Z: 15 7.005 1.726 0.412 0.352 0.643 0.500 N 1.403 15 residues pruned to eliminate duplicates Z: 8 6.534 2.127 0.068 0.456 0.714 0.429 CB 1.592 8 residues pruned to eliminate duplicates Z: 10 6.295 2.141 0.263 0.480 0.667 0.222 CB 1.187 10 residues pruned to eliminate duplicates Z: 12 8.657 2.063 0.575 0.405 0.727 0.273 CB 1.220 12 residues pruned to eliminate duplicates Z: 9 7.050 2.159 0.246 0.433 0.750 0.250 CB 1.324 9 residues pruned to eliminate duplicates Z: 11 7.417 2.128 0.094 0.473 0.900 0.300 CB 1.151 11 residues pruned to eliminate duplicates Z: 17 6.937 1.879 0.204 0.279 0.875 0.375 CB 1.125 23 residues pruned to eliminate duplicates Z: 8 7.330 1.958 0.309 0.612 1.000 0.429 CB 0.972 Z: 8 6.890 1.721 0.271 0.776 1.000 0.429 CB 0.933 6 residues pruned to eliminate duplicates Z: 6 6.046 1.864 0.801 0.822 0.800 0.800 CB 0.761 6 residues pruned to eliminate duplicates Z: 10 5.335 1.799 0.603 0.386 0.778 0.556 CB 0.894 9 residues pruned to eliminate duplicates Z: 11 12.533 1.860 0.475 0.858 1.000 0.800 CB 1.064 19 residues pruned to eliminate duplicates Z: 9 13.649 1.886 0.799 0.749 0.875 0.500 CA 1.301 13 residues pruned to eliminate duplicates Z: 11 16.299 1.797 0.619 0.860 1.000 0.800 CB 1.302 10 residues pruned to eliminate duplicates Z: 9 9.958 1.858 0.273 0.873 1.000 1.000 CB 1.084 9 residues pruned to eliminate duplicates Z: 9 9.954 1.976 0.469 0.719 0.875 0.375 N 1.137 9 residues pruned to eliminate duplicates Z: 6 2.582 1.458 0.891 0.586 0.400 0.200 O 0.964 3 residues pruned to eliminate duplicates Z: 6 4.864 1.672 0.931 0.770 0.600 0.400 CB 0.885 6 residues pruned to eliminate duplicates Z: 7 6.511 1.864 0.248 0.505 0.833 0.500 CB 1.364 7 residues pruned to eliminate duplicates Z: 12 5.027 1.854 0.323 0.408 0.818 0.182 CB 0.832 12 residues pruned to eliminate duplicates Z: 12 4.754 1.871 0.326 0.442 0.818 0.455 CB 0.749 12 residues pruned to eliminate duplicates Z: 14 4.776 1.772 0.244 0.353 0.846 0.308 CB 0.832 14 residues pruned to eliminate duplicates Z: 13 9.028 1.687 0.583 0.462 0.917 0.333 CB 1.107 9 residues pruned to eliminate duplicates Z: 6 8.434 1.808 0.551 0.651 1.000 1.000 N 1.169 Z: 6 6.142 1.587 0.558 0.661 0.800 0.400 CB 1.197 5 residues pruned to eliminate duplicates Z: 6 5.039 1.585 0.868 0.276 0.800 0.000 CA 1.226 6 residues pruned to eliminate duplicates Z: 6 5.699 1.756 0.412 0.465 0.800 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 8 4.014 1.992 1.098 0.126 0.714 0.143 CB 0.812 8 residues pruned to eliminate duplicates 6 1.482 1.630 -0.151 0.330 0.800 0.400 O 0.721 ? Z: 13 12.166 1.951 0.738 0.455 0.833 0.583 N 1.302 13 residues pruned to eliminate duplicates Z: 15 11.715 1.800 0.505 0.526 0.786 0.571 O 1.433 15 residues pruned to eliminate duplicates Z: 21 10.567 1.847 0.220 0.417 0.900 0.400 CB 1.270 21 residues pruned to eliminate duplicates Z: 13 13.262 1.934 0.452 0.538 0.917 0.417 N 1.433 13 residues pruned to eliminate duplicates Z: 12 14.383 1.972 0.662 0.543 0.818 0.636 N 1.551 12 residues pruned to eliminate duplicates Z: 18 11.416 1.751 0.590 0.447 0.824 0.529 N 1.275 18 residues pruned to eliminate duplicates Z: 8 6.758 2.059 0.083 0.503 0.714 0.429 N 1.599 8 residues pruned to eliminate duplicates Z: 6 5.225 1.783 0.992 0.626 0.800 0.400 N 0.730 6 residues pruned to eliminate duplicates Z: 18 7.342 1.601 0.662 0.261 0.824 0.353 CB 1.068 21 residues pruned to eliminate duplicates Z: 14 11.804 1.737 0.506 0.708 0.846 0.615 CB 1.224 14 residues pruned to eliminate duplicates Z: 11 4.712 1.696 0.393 0.433 0.700 0.700 CB 0.966 6 1.834 1.768 0.760 0.723 0.400 0.400 CB 0.539 ? Z: 14 11.939 1.790 0.360 0.755 0.846 0.692 CB 1.281 14 residues pruned to eliminate duplicates Z: 14 9.115 1.734 0.501 0.482 0.923 0.385 CB 1.072 13 residues pruned to eliminate duplicates Z: 6 8.650 1.837 0.370 0.776 1.000 0.800 CB 1.204 4 residues pruned to eliminate duplicates Z: 8 4.072 1.614 0.577 0.437 0.857 0.429 CB 0.753 8 residues pruned to eliminate duplicates Z: 21 7.937 1.853 0.432 0.319 0.700 0.300 CB 1.166 21 residues pruned to eliminate duplicates Z: 10 9.061 1.898 0.596 0.461 0.889 0.222 CB 1.167 10 residues pruned to eliminate duplicates Z: 9 6.036 1.974 0.480 0.350 0.750 0.125 CB 1.146 9 residues pruned to eliminate duplicates Z: 12 7.305 1.788 0.428 0.486 0.727 0.364 CB 1.203 12 residues pruned to eliminate duplicates Z: 7 2.908 1.696 0.315 0.342 0.833 0.000 CB 0.759 Z: 8 7.182 1.670 0.304 0.509 1.000 0.429 CB 1.236 6 residues pruned to eliminate duplicates Z: 8 5.321 1.572 0.536 0.473 0.714 0.286 CB 1.198 7 residues pruned to eliminate duplicates Z: 7 4.259 1.623 0.155 0.453 0.833 0.333 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 5.975 1.708 0.282 0.511 1.000 0.333 CB 1.102 7 residues pruned to eliminate duplicates Z: 21 6.454 1.618 0.236 0.396 0.900 0.400 CB 0.895 10 residues pruned to eliminate duplicates Z: 10 3.589 1.475 0.170 0.378 0.778 0.111 CB 1.015 10 residues pruned to eliminate duplicates Z: 6 2.113 1.514 0.111 0.599 0.800 0.200 CB 0.639 6 residues pruned to eliminate duplicates 6 1.760 1.498 0.040 0.471 0.600 0.400 CB 0.867 ? 6 1.391 1.649 0.139 0.289 0.400 0.400 CB 1.049 ? Z: 6 9.534 2.002 0.495 0.573 1.000 0.800 CB 1.327 6 residues pruned to eliminate duplicates Z: 7 2.683 1.263 0.739 0.409 0.833 0.500 CB 0.659 7 residues pruned to eliminate duplicates Z: 9 12.912 1.689 0.682 0.764 0.875 0.500 N 1.452 9 residues pruned to eliminate duplicates Z: 9 10.884 1.807 0.682 0.792 0.750 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 12 9.651 1.740 0.574 0.574 0.818 0.727 N 1.209 12 residues pruned to eliminate duplicates Z: 12 10.406 1.690 0.529 0.692 0.818 0.545 CB 1.245 13 residues pruned to eliminate duplicates Z: 9 12.348 1.726 0.619 0.844 0.875 0.625 CB 1.328 8 residues pruned to eliminate duplicates Z: 8 16.530 1.861 0.590 0.867 1.000 0.857 CB 1.545 9 residues pruned to eliminate duplicates Z: 6 4.174 1.727 0.166 0.583 0.600 0.200 N 1.426 Z: 6 6.079 1.757 0.102 0.598 1.000 0.400 CB 1.279 Z: 6 6.761 1.800 0.179 0.529 1.000 0.200 O 1.385 6 residues pruned to eliminate duplicates Z: 8 5.826 1.627 0.625 0.539 0.714 0.429 N 1.123 8 residues pruned to eliminate duplicates Z: 9 4.577 1.627 0.539 0.374 0.625 0.375 O 1.183 26 residues pruned to eliminate duplicates Z: 8 5.581 1.620 0.249 0.525 0.857 0.286 O 1.188 8 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 7 E: 6 F: 7 G: 9 H: 9 I: 12 J: 6 K: 14 L: 9 M: 6 N: 8 O: 7 P: 17 Q: 11 R: 32 S: 26 T: 17 U: 7 V: 11 W: 7 CC for partial structure against native data = 11.45 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.492, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.748 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.751 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3184 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 694 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.747 1.716 0.723 0.752 0.857 0.714 CB 1.042 B: 9 11.176 2.129 0.448 0.709 0.875 0.625 CB 1.211 C: 7 3.585 1.758 -0.236 0.683 0.833 0.833 CB 1.105 D: 6 5.311 1.904 0.576 0.637 0.600 0.400 N 1.160 E: 7 3.433 1.904 -0.010 0.250 0.833 0.333 CB 1.190 F: 8 7.453 1.901 0.558 0.706 0.571 0.429 CB 1.380 5 residues pruned to eliminate duplicates G: 8 8.035 1.724 0.304 0.753 1.000 1.000 CB 1.078 H: 11 7.814 1.859 0.421 0.455 0.800 0.700 CB 1.224 I: 8 11.782 1.693 0.730 0.703 0.857 0.571 N 1.475 J: 8 12.115 1.833 0.579 0.716 1.000 0.571 CB 1.301 8 residues pruned to eliminate duplicates K: 9 9.066 1.914 0.073 0.723 0.875 0.875 CB 1.458 8 residues pruned to eliminate duplicates L: 8 8.058 1.756 0.243 0.665 1.000 0.571 CB 1.198 M: 17 8.682 1.741 0.395 0.419 0.875 0.312 CB 1.110 N: 8 3.448 1.806 0.325 0.235 0.571 0.429 CB 1.297 O: 8 12.826 1.800 0.736 0.680 0.857 0.714 CB 1.534 P: 11 6.763 1.821 0.049 0.886 1.000 0.900 CB 0.807 Q: 6 4.972 1.619 0.415 0.713 1.000 1.000 CB 0.800 R: 14 13.282 1.808 0.320 0.782 0.923 0.692 CB 1.304 9 residues pruned to eliminate duplicates S: 7 7.200 1.862 0.123 0.819 0.833 0.667 CB 1.279 T: 7 4.052 1.886 -0.024 0.796 1.000 0.667 CB 0.693 7 residues pruned to eliminate duplicates U: 7 2.674 1.206 0.657 0.771 0.833 0.500 N 0.516 V: 6 4.702 1.485 0.365 0.773 1.000 0.600 CB 0.815 6 residues pruned to eliminate duplicates W: 13 12.383 1.802 0.319 0.753 1.000 0.750 N 1.201 13 residues pruned to eliminate duplicates 7 1.991 1.737 -0.094 0.817 1.000 0.833 CB 0.392 ? X: 17 9.754 1.699 0.304 0.646 0.812 0.562 CB 1.182 Y: 7 4.989 1.770 0.481 0.542 0.667 0.500 N 1.118 Z: 7 4.786 1.639 0.275 0.618 1.000 0.500 CB 0.836 Z: 7 3.775 1.570 0.519 0.440 0.833 0.333 CB 0.825 Z: 8 5.118 1.765 0.661 0.473 0.571 0.429 N 1.187 Z: 8 5.011 1.591 0.431 0.529 1.000 0.857 CB 0.809 Z: 10 8.751 1.770 0.749 0.270 0.778 0.333 O 1.573 Z: 7 3.984 1.422 0.680 0.534 1.000 0.667 CB 0.659 Z: 6 4.588 1.462 0.770 0.579 0.800 0.400 CA 0.918 Z: 9 5.115 1.806 0.670 0.322 0.625 0.500 CB 1.167 Z: 9 5.251 1.625 0.647 0.840 0.750 0.500 CB 0.690 Z: 8 2.415 1.605 0.055 0.418 0.714 0.286 CB 0.823 Z: 7 10.456 1.927 0.275 0.829 1.000 0.500 O 1.308 9 residues pruned to eliminate duplicates Z: 10 10.189 1.942 0.319 0.547 0.889 0.667 CB 1.424 Z: 9 5.913 1.728 0.163 0.770 0.875 0.625 O 0.936 9 residues pruned to eliminate duplicates Z: 9 6.312 1.502 0.357 0.767 0.750 0.375 CB 1.152 Z: 9 9.643 1.593 0.331 0.736 1.000 0.750 CB 1.301 Z: 8 3.895 1.289 0.613 0.435 0.714 0.429 O 1.060 Z: 12 12.360 1.841 0.261 0.779 1.000 0.727 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 6.774 1.649 0.112 0.664 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 2.562 1.539 0.279 0.437 0.667 0.667 CB 0.850 Z: 12 6.935 1.806 0.495 0.377 0.636 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 7 2.870 1.568 0.009 0.703 0.833 0.500 N 0.738 Z: 8 6.334 1.944 0.442 0.404 0.857 0.286 CB 1.102 8 residues pruned to eliminate duplicates Z: 11 3.062 1.421 0.519 0.190 0.600 0.300 CB 1.083 Z: 8 6.820 1.724 1.010 0.334 0.714 0.286 CB 1.248 5 residues pruned to eliminate duplicates Z: 9 4.792 1.665 0.844 0.294 0.625 0.250 CB 1.112 Z: 6 3.680 1.695 0.314 0.326 0.800 0.600 CB 1.118 Z: 9 6.774 1.568 0.228 0.844 0.875 0.750 N 1.058 Z: 11 7.979 1.873 0.376 0.543 0.800 0.700 N 1.173 8 residues pruned to eliminate duplicates Z: 7 7.023 1.617 0.279 0.820 1.000 0.833 CB 1.051 Z: 8 4.142 1.731 -0.117 0.732 1.000 0.857 CB 0.832 Z: 6 4.189 1.389 0.407 0.549 0.800 0.400 O 1.142 5 residues pruned to eliminate duplicates Z: 13 5.184 1.647 0.061 0.301 0.833 0.583 CB 1.283 Z: 11 3.008 1.746 0.606 0.126 0.600 0.200 CB 0.903 Z: 9 6.079 1.806 0.312 0.369 0.750 0.375 CB 1.391 9 residues pruned to eliminate duplicates Z: 7 4.568 1.641 0.204 0.443 0.833 0.333 N 1.202 Z: 10 4.816 1.384 0.485 0.512 0.889 0.556 CB 0.869 Z: 6 6.302 1.581 0.477 0.778 1.000 1.000 CB 0.944 6 1.620 1.198 0.323 0.235 0.800 0.600 CB 0.777 ? Z: 6 4.593 1.769 0.584 0.716 0.800 0.400 CB 0.753 Z: 7 8.598 1.686 0.799 0.799 1.000 0.833 CB 0.891 7 residues pruned to eliminate duplicates Z: 14 6.952 1.836 0.774 0.352 0.769 0.154 CB 0.903 9 residues pruned to eliminate duplicates Z: 9 9.093 1.664 0.759 0.728 0.750 0.500 O 1.192 32 residues pruned to eliminate duplicates Z: 7 5.723 1.602 0.159 0.821 1.000 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 8 6.371 2.003 -0.015 0.639 0.857 0.714 N 1.251 8 residues pruned to eliminate duplicates Z: 6 3.279 1.507 0.689 0.294 0.800 0.200 CB 0.906 Z: 10 6.141 1.769 0.693 0.353 0.778 0.222 CB 1.031 Z: 8 3.512 1.425 0.642 0.315 0.571 0.571 CB 1.218 Z: 10 4.567 1.287 0.745 0.262 0.889 0.556 C 1.001 Z: 9 6.612 1.673 0.094 0.643 0.875 0.875 N 1.278 8 residues pruned to eliminate duplicates Z: 7 7.871 1.414 0.528 0.712 1.000 0.500 O 1.226 Z: 6 4.477 1.531 0.248 0.472 0.800 0.400 C 1.348 Z: 8 5.748 1.608 0.344 0.611 0.857 0.571 CB 1.056 Z: 13 5.604 1.538 0.733 0.519 0.583 0.333 N 1.022 Z: 9 5.014 1.519 0.131 0.523 0.750 0.750 N 1.344 Z: 7 3.075 1.396 0.679 0.435 1.000 0.667 CB 0.573 Z: 9 6.799 1.680 0.402 0.542 0.875 0.500 CB 1.119 Z: 13 4.270 1.498 0.371 0.382 0.750 0.333 CB 0.907 Z: 6 3.967 1.526 0.607 0.404 0.600 0.400 O 1.333 Z: 7 5.231 1.968 0.461 0.341 0.667 0.667 CB 1.325 7 residues pruned to eliminate duplicates Z: 10 6.355 1.904 0.206 0.540 0.889 0.667 CB 0.997 Z: 10 3.246 1.487 0.389 0.329 0.778 0.667 CB 0.813 9 residues pruned to eliminate duplicates Z: 9 4.722 1.574 0.114 0.495 0.875 0.500 CB 1.094 6 1.367 1.745 -0.143 0.312 0.400 0.200 N 1.257 ? Z: 9 9.227 2.037 0.289 0.754 0.875 0.875 CB 1.132 9 residues pruned to eliminate duplicates Z: 8 12.696 2.071 0.054 0.830 1.000 0.857 CB 1.653 8 residues pruned to eliminate duplicates Z: 7 5.439 1.647 0.341 0.439 0.833 0.667 N 1.284 Z: 7 3.704 1.296 0.435 0.404 0.833 0.500 CB 1.079 Z: 6 4.277 1.681 0.389 0.237 0.800 0.600 N 1.389 Z: 8 3.537 1.624 0.459 0.212 0.714 0.714 CB 1.109 Z: 7 2.196 1.506 0.472 0.248 1.000 0.667 CB 0.541 6 residues pruned to eliminate duplicates Z: 6 3.633 1.259 0.415 0.562 0.800 0.400 CA 1.074 Z: 8 4.280 1.361 0.449 0.350 0.857 0.429 O 1.126 Z: 6 14.564 2.089 0.507 0.849 1.000 0.800 CB 1.534 7 residues pruned to eliminate duplicates Z: 6 2.140 1.312 0.260 0.473 0.600 0.200 O 0.991 Z: 7 3.610 1.525 0.001 0.564 1.000 0.667 CB 0.908 Z: 6 4.783 1.990 0.155 0.275 0.800 0.600 O 1.501 7 residues pruned to eliminate duplicates Z: 9 2.617 1.353 0.520 0.405 0.500 0.250 CB 0.995 Z: 7 6.489 1.548 0.175 0.794 1.000 0.500 CB 1.126 Z: 10 4.823 1.638 0.624 0.327 0.667 0.444 CB 1.097 Z: 13 4.290 1.509 0.208 0.384 0.833 0.583 CB 0.922 6 1.543 1.369 0.318 0.386 0.600 0.400 N 0.719 ? Z: 11 5.479 1.652 0.454 0.320 0.800 0.400 CB 1.100 19 residues pruned to eliminate duplicates Z: 7 2.437 1.414 0.217 0.306 0.667 0.500 N 1.076 Z: 7 6.371 1.513 0.521 0.596 0.833 0.833 O 1.237 Z: 9 6.035 1.597 0.234 0.434 0.875 0.500 N 1.324 7 residues pruned to eliminate duplicates Z: 8 3.662 1.588 0.553 0.243 0.714 0.429 CB 1.057 Z: 8 2.491 1.600 0.180 0.300 0.714 0.571 CB 0.872 Z: 7 4.405 1.592 0.342 0.477 1.000 0.500 N 0.862 6 residues pruned to eliminate duplicates 6 1.563 1.566 -0.211 0.318 0.600 0.400 C 1.153 ? Z: 7 2.384 1.391 0.433 0.341 0.667 0.500 CB 0.871 7 residues pruned to eliminate duplicates Z: 8 2.702 1.636 0.327 0.137 0.714 0.143 CB 1.035 8 residues pruned to eliminate duplicates Z: 6 5.023 1.755 0.473 0.410 1.000 0.600 N 0.955 6 residues pruned to eliminate duplicates Z: 6 2.846 1.461 0.302 0.295 0.800 0.600 O 1.051 4 residues pruned to eliminate duplicates Z: 6 3.226 1.786 0.241 0.277 0.600 0.200 CB 1.397 Z: 6 3.726 1.318 0.043 0.723 1.000 0.600 CB 0.991 Z: 9 5.091 1.550 0.399 0.460 0.875 0.375 CB 0.988 Z: 6 4.794 1.310 0.431 0.489 1.000 0.800 O 1.157 Z: 7 4.745 1.591 0.129 0.672 0.833 0.833 O 1.104 7 residues pruned to eliminate duplicates Z: 7 4.212 1.519 0.395 0.691 0.833 0.667 CB 0.818 Z: 6 2.377 1.286 0.557 0.396 0.800 0.600 N 0.741 6 residues pruned to eliminate duplicates Z: 6 2.341 1.261 0.381 0.527 0.800 0.600 CB 0.732 Z: 9 6.539 1.921 0.457 0.622 0.750 0.625 CB 0.982 5 residues pruned to eliminate duplicates Z: 6 3.382 1.679 -0.055 0.431 1.000 0.400 CB 1.024 Z: 10 4.400 1.497 0.496 0.424 0.667 0.333 N 1.063 6 1.614 1.145 0.390 0.450 0.600 0.400 N 0.795 ? Z: 7 4.695 1.708 0.246 0.508 0.833 0.333 CB 1.072 Z: 6 3.421 1.370 0.407 0.569 1.000 0.600 CB 0.742 Z: 9 5.359 1.708 0.626 0.436 0.750 0.500 N 0.972 Z: 9 2.256 1.594 0.043 0.286 0.750 0.625 CB 0.813 9 residues pruned to eliminate duplicates Z: 7 5.587 1.547 0.666 0.798 0.833 0.667 CB 0.818 Z: 9 3.492 1.500 0.336 0.395 0.875 0.375 CB 0.787 8 residues pruned to eliminate duplicates Z: 8 3.831 1.346 0.314 0.496 0.857 0.429 N 0.959 6 0.858 1.124 0.150 0.298 0.800 0.600 N 0.465 ? Z: 6 3.363 1.391 0.390 0.496 0.800 0.600 CB 0.976 Z: 9 9.018 1.499 0.528 0.525 1.000 0.625 O 1.358 Z: 8 5.123 1.345 0.350 0.475 1.000 0.714 N 1.095 Z: 9 6.562 1.913 0.498 0.326 0.875 0.250 CB 1.121 15 residues pruned to eliminate duplicates 6 1.268 0.984 0.485 0.460 0.800 0.400 N 0.505 ? Z: 6 5.136 1.737 -0.040 0.638 1.000 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 6 3.630 1.213 0.488 0.490 1.000 0.800 N 0.909 Z: 7 4.810 1.565 0.096 0.492 0.833 0.500 CB 1.385 Z: 6 2.615 1.444 0.485 0.295 0.600 0.400 N 1.143 Z: 6 2.284 1.290 0.378 0.239 0.800 0.200 CB 0.973 Z: 9 3.446 1.544 0.703 0.208 0.625 0.375 N 1.047 7 1.904 1.282 0.547 0.228 0.667 0.333 CB 0.807 ? Z: 7 4.943 1.922 0.403 0.438 0.500 0.500 CB 1.596 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 12.890 1.655 0.481 0.747 1.000 0.750 CA 1.491 10 residues pruned to eliminate duplicates Z: 7 4.458 1.246 0.478 0.612 1.000 0.500 O 0.889 7 residues pruned to eliminate duplicates Z: 7 10.207 1.761 0.211 0.758 1.000 0.833 N 1.554 7 residues pruned to eliminate duplicates Z: 6 3.889 1.611 -0.037 0.648 1.000 0.600 CB 0.977 6 residues pruned to eliminate duplicates Z: 8 3.246 1.777 0.097 0.205 0.857 0.571 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 3.179 1.425 -0.074 0.546 0.833 0.500 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 4.891 1.642 0.366 0.542 0.800 0.600 CB 1.170 6 residues pruned to eliminate duplicates Z: 8 2.977 1.662 0.603 0.289 0.571 0.429 CB 0.936 8 residues pruned to eliminate duplicates Z: 12 8.318 1.736 0.750 0.388 0.818 0.727 CB 1.137 9 residues pruned to eliminate duplicates Z: 6 4.747 1.618 0.174 0.681 0.800 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 10 3.575 1.591 -0.062 0.519 0.778 0.556 CB 1.008 Z: 6 5.971 1.524 0.202 0.760 1.000 1.000 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 3.806 1.614 0.046 0.253 1.000 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 2.771 1.714 0.061 0.088 0.833 0.167 N 1.270 9 residues pruned to eliminate duplicates Z: 7 4.105 1.593 0.102 0.457 1.000 0.667 N 0.998 7 residues pruned to eliminate duplicates Z: 8 3.000 1.648 0.241 0.207 0.714 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 7 3.070 1.815 0.424 0.223 0.667 0.333 CB 1.006 7 residues pruned to eliminate duplicates Z: 9 6.718 1.810 0.497 0.314 0.875 0.625 CB 1.231 13 residues pruned to eliminate duplicates Z: 6 2.426 1.417 0.349 0.472 1.000 0.600 O 0.584 6 residues pruned to eliminate duplicates Z: 7 2.644 1.912 -0.033 0.250 0.667 0.333 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 4.482 1.955 0.148 0.299 1.000 0.600 CB 1.118 6 residues pruned to eliminate duplicates Z: 11 3.038 1.708 0.101 0.235 0.900 0.300 CB 0.772 11 residues pruned to eliminate duplicates Z: 18 9.651 1.753 0.431 0.449 0.882 0.353 CB 1.115 20 residues pruned to eliminate duplicates Z: 6 4.700 1.666 0.093 0.472 1.000 0.800 O 1.188 6 residues pruned to eliminate duplicates Z: 10 9.362 1.799 0.297 0.599 0.889 0.889 CB 1.369 10 residues pruned to eliminate duplicates Z: 10 6.570 1.759 0.183 0.592 0.889 0.444 CB 1.085 10 residues pruned to eliminate duplicates Z: 8 9.520 2.014 0.217 0.745 0.857 0.857 N 1.375 8 residues pruned to eliminate duplicates Z: 10 8.662 1.896 0.272 0.622 0.889 0.778 N 1.199 10 residues pruned to eliminate duplicates Z: 10 17.224 2.129 0.473 0.771 1.000 0.667 CB 1.440 13 residues pruned to eliminate duplicates Z: 9 13.446 2.198 0.525 0.748 0.875 0.750 CB 1.300 9 residues pruned to eliminate duplicates Z: 9 13.684 2.212 0.359 0.649 0.875 0.625 N 1.601 9 residues pruned to eliminate duplicates Z: 8 16.749 2.300 0.401 0.853 1.000 0.714 N 1.452 8 residues pruned to eliminate duplicates Z: 11 15.762 2.003 0.542 0.698 1.000 0.500 CB 1.347 12 residues pruned to eliminate duplicates Z: 10 14.170 2.099 0.367 0.775 1.000 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 13.066 2.248 0.338 0.723 0.875 0.750 CB 1.436 9 residues pruned to eliminate duplicates Z: 11 14.262 2.138 0.565 0.675 0.900 0.600 CB 1.275 10 residues pruned to eliminate duplicates Z: 11 18.888 1.939 0.692 0.854 1.000 0.800 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 18.017 2.115 0.710 0.843 1.000 0.889 CB 1.236 10 residues pruned to eliminate duplicates Z: 9 8.753 1.466 0.731 0.640 1.000 0.750 CA 1.070 6 residues pruned to eliminate duplicates Z: 6 6.640 1.602 0.328 0.631 1.000 0.600 O 1.234 6 residues pruned to eliminate duplicates Z: 9 7.757 1.655 0.258 0.592 0.875 0.750 N 1.379 9 residues pruned to eliminate duplicates Z: 7 5.513 1.721 -0.001 0.567 1.000 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 8 7.989 2.135 0.300 0.412 1.000 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 7 5.239 2.174 0.442 0.214 0.833 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 4.461 2.192 0.169 0.240 1.000 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 7 6.541 2.157 0.266 0.280 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 10 4.907 1.899 0.681 0.178 0.778 0.222 CB 0.972 10 residues pruned to eliminate duplicates Z: 7 5.719 2.207 0.331 0.243 1.000 0.333 CB 1.070 7 residues pruned to eliminate duplicates Z: 10 5.519 1.976 0.667 0.205 0.778 0.222 CB 1.019 10 residues pruned to eliminate duplicates Z: 10 4.777 1.939 0.538 0.226 0.778 0.444 CB 0.945 10 residues pruned to eliminate duplicates Z: 11 4.029 1.920 0.357 0.090 0.800 0.400 CB 1.037 11 residues pruned to eliminate duplicates 7 1.494 1.094 0.320 0.207 0.833 0.167 CB 0.717 ? Z: 16 5.253 1.684 0.640 0.121 0.800 0.400 CB 0.988 10 residues pruned to eliminate duplicates Z: 6 13.112 1.826 0.949 0.852 1.000 0.600 CB 1.218 Z: 8 10.805 1.575 0.693 0.859 1.000 0.857 N 1.128 8 residues pruned to eliminate duplicates Z: 9 9.082 1.729 1.039 0.522 0.750 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 10.975 1.838 0.853 0.686 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 9.305 1.826 0.512 0.502 1.000 0.333 CB 1.374 Z: 8 10.012 1.701 0.620 0.608 0.857 0.571 O 1.446 Z: 7 8.552 1.856 0.522 0.634 0.667 0.500 N 1.634 15 residues pruned to eliminate duplicates Z: 6 7.046 2.002 0.431 0.639 0.600 0.400 O 1.609 6 residues pruned to eliminate duplicates Z: 8 4.907 1.675 0.435 0.378 0.714 0.286 N 1.231 9 residues pruned to eliminate duplicates Z: 7 7.700 1.891 0.535 0.663 0.667 0.333 N 1.396 7 residues pruned to eliminate duplicates Z: 9 9.154 1.629 0.622 0.733 0.875 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 8 11.618 1.697 0.914 0.663 0.857 0.571 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 8.565 1.888 0.799 0.599 0.714 0.714 N 1.214 8 residues pruned to eliminate duplicates Z: 7 14.635 2.100 0.905 0.553 0.833 0.833 N 1.703 8 residues pruned to eliminate duplicates Z: 7 18.210 1.978 0.953 0.834 1.000 0.667 N 1.443 7 residues pruned to eliminate duplicates Z: 7 12.513 1.965 0.835 0.832 0.833 0.667 N 1.276 7 residues pruned to eliminate duplicates Z: 7 6.472 1.947 0.543 0.423 0.667 0.167 CB 1.429 Z: 7 8.563 1.673 0.791 0.488 0.833 0.333 CB 1.416 7 residues pruned to eliminate duplicates Z: 6 8.360 1.915 0.370 0.674 0.800 0.600 N 1.516 13 residues pruned to eliminate duplicates Z: 11 15.899 1.928 0.822 0.710 0.900 0.500 CB 1.314 9 residues pruned to eliminate duplicates Z: 13 7.819 1.959 0.541 0.409 0.667 0.500 CB 1.234 23 residues pruned to eliminate duplicates Z: 10 5.625 1.972 0.609 0.376 0.556 0.444 CB 1.214 10 residues pruned to eliminate duplicates Z: 9 5.202 1.895 0.612 0.540 0.875 0.625 CB 0.662 9 residues pruned to eliminate duplicates Z: 6 2.107 1.783 0.088 0.545 0.800 0.800 CB 0.581 Z: 13 7.523 1.963 0.283 0.544 0.833 0.417 CB 0.991 19 residues pruned to eliminate duplicates Z: 10 6.949 2.066 0.402 0.421 0.667 0.556 CB 1.302 9 residues pruned to eliminate duplicates Z: 6 3.463 1.809 -0.058 0.582 0.800 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 4.579 1.872 0.345 0.269 0.800 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 10 9.630 1.802 0.491 0.752 0.778 0.556 CB 1.227 Z: 12 14.178 1.738 0.611 0.814 0.909 0.636 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 8.757 1.914 0.357 0.805 0.857 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 10 14.030 1.982 0.421 0.793 1.000 0.667 CB 1.284 19 residues pruned to eliminate duplicates Z: 10 14.612 1.708 0.511 0.839 1.000 0.667 N 1.409 10 residues pruned to eliminate duplicates Z: 11 16.994 1.946 0.497 0.814 1.000 0.900 CB 1.403 10 residues pruned to eliminate duplicates Z: 8 13.073 1.891 0.599 0.809 1.000 0.571 CB 1.249 8 residues pruned to eliminate duplicates Z: 9 11.138 1.625 0.751 0.876 1.000 0.500 CB 1.006 8 residues pruned to eliminate duplicates Z: 6 5.643 1.813 0.237 0.576 0.800 0.400 CB 1.307 4 residues pruned to eliminate duplicates Z: 6 7.661 1.779 0.340 0.672 1.000 0.400 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 7.373 1.733 0.600 0.804 1.000 0.667 CB 0.832 7 residues pruned to eliminate duplicates Z: 9 7.254 1.624 0.766 0.675 0.750 0.375 CB 1.015 6 residues pruned to eliminate duplicates Z: 10 11.766 1.918 0.297 0.869 1.000 0.889 CB 1.152 12 residues pruned to eliminate duplicates Z: 11 12.211 1.909 0.302 0.861 1.000 0.700 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 10.625 1.860 0.261 0.872 1.000 1.000 CB 1.044 11 residues pruned to eliminate duplicates Z: 10 10.481 1.928 0.154 0.863 1.000 0.778 CB 1.152 10 residues pruned to eliminate duplicates Z: 8 3.831 1.760 -0.046 0.299 0.857 0.571 CB 1.259 5 residues pruned to eliminate duplicates Z: 6 5.939 1.966 0.163 0.528 1.000 0.800 CB 1.130 6 residues pruned to eliminate duplicates Z: 6 4.344 1.782 0.119 0.492 0.800 0.600 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 4.365 1.669 0.337 0.359 0.833 0.500 CB 1.116 5 residues pruned to eliminate duplicates Z: 7 2.338 1.473 0.091 0.276 0.833 0.167 CB 0.918 5 residues pruned to eliminate duplicates Z: 10 6.158 1.717 0.122 0.555 0.889 0.556 CB 1.136 Z: 6 2.495 1.553 0.631 0.173 0.600 0.200 CA 1.091 Z: 14 14.058 1.716 0.631 0.613 0.923 0.538 N 1.357 17 residues pruned to eliminate duplicates Z: 14 14.468 1.828 0.595 0.812 0.846 0.769 CB 1.239 28 residues pruned to eliminate duplicates Z: 10 14.870 1.866 0.455 0.725 1.000 0.667 O 1.490 10 residues pruned to eliminate duplicates Z: 10 9.164 1.987 0.264 0.523 0.778 0.444 O 1.529 19 residues pruned to eliminate duplicates Z: 7 9.129 2.019 0.741 0.518 0.667 0.333 N 1.562 7 residues pruned to eliminate duplicates Z: 12 10.637 1.908 0.604 0.399 0.818 0.455 N 1.425 12 residues pruned to eliminate duplicates Z: 8 5.899 2.080 0.130 0.616 0.571 0.429 CB 1.488 8 residues pruned to eliminate duplicates Z: 20 8.921 1.745 0.317 0.433 0.789 0.421 N 1.209 20 residues pruned to eliminate duplicates Z: 19 10.195 1.793 0.581 0.364 0.778 0.500 CB 1.262 19 residues pruned to eliminate duplicates Z: 15 8.714 1.908 0.542 0.257 0.786 0.214 CB 1.330 Z: 13 6.969 1.645 0.685 0.553 0.833 0.417 CB 0.827 20 residues pruned to eliminate duplicates Z: 6 3.751 1.605 0.351 0.269 0.800 0.600 O 1.257 6 residues pruned to eliminate duplicates Z: 17 7.292 1.883 0.349 0.296 0.750 0.312 CB 1.202 17 residues pruned to eliminate duplicates Z: 10 10.503 1.976 0.445 0.455 1.000 0.222 CB 1.284 10 residues pruned to eliminate duplicates Z: 10 6.692 1.948 0.441 0.375 0.778 0.111 CB 1.167 10 residues pruned to eliminate duplicates Z: 9 4.548 1.995 0.057 0.307 0.625 0.125 CB 1.511 9 residues pruned to eliminate duplicates Z: 12 9.374 1.880 0.462 0.423 0.909 0.182 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 7.352 1.944 0.457 0.413 0.778 0.222 CB 1.218 10 residues pruned to eliminate duplicates Z: 9 8.290 2.044 0.675 0.377 0.750 0.250 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 4.398 1.794 0.129 0.266 1.000 0.400 N 1.268 Z: 8 6.045 1.649 0.135 0.531 1.000 0.571 CB 1.184 6 residues pruned to eliminate duplicates Z: 9 6.872 1.637 0.174 0.504 1.000 0.375 CB 1.259 8 residues pruned to eliminate duplicates Z: 7 4.208 1.638 -0.039 0.568 0.833 0.500 CB 1.227 7 residues pruned to eliminate duplicates Z: 7 6.578 1.656 0.213 0.580 1.000 0.667 CB 1.237 6 residues pruned to eliminate duplicates Z: 8 5.659 1.689 0.065 0.558 0.857 0.286 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 5.715 1.703 -0.039 0.610 1.000 0.600 CB 1.406 6 residues pruned to eliminate duplicates Z: 11 3.776 1.412 0.080 0.555 1.000 0.600 CB 0.742 8 residues pruned to eliminate duplicates Z: 6 4.170 1.643 0.343 0.437 1.000 0.400 CB 0.902 6 residues pruned to eliminate duplicates Z: 8 7.691 1.751 0.460 0.564 0.857 0.571 CB 1.247 4 residues pruned to eliminate duplicates Z: 11 13.602 1.733 0.755 0.700 0.800 0.700 O 1.473 12 residues pruned to eliminate duplicates Z: 7 10.718 1.887 0.314 0.685 1.000 0.667 O 1.488 7 residues pruned to eliminate duplicates Z: 11 6.800 1.603 0.612 0.547 0.700 0.400 CB 1.135 11 residues pruned to eliminate duplicates Z: 7 7.779 2.030 0.636 0.402 0.667 0.333 N 1.590 7 residues pruned to eliminate duplicates Z: 9 10.165 1.862 0.745 0.553 0.750 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 9 10.074 1.892 0.529 0.644 0.750 0.375 CB 1.434 9 residues pruned to eliminate duplicates Z: 7 14.597 2.013 0.782 0.787 0.833 0.667 CB 1.549 11 residues pruned to eliminate duplicates Z: 12 9.407 1.543 0.427 0.821 1.000 0.364 CB 0.975 11 residues pruned to eliminate duplicates Z: 6 5.875 1.632 0.536 0.559 0.800 0.200 O 1.238 6 residues pruned to eliminate duplicates Z: 9 4.092 1.453 0.819 0.113 0.750 0.500 N 1.190 Z: 8 4.920 1.462 0.717 0.524 0.714 0.429 CB 1.013 7 residues pruned to eliminate duplicates Z: 6 7.190 1.509 0.439 0.747 1.000 0.800 O 1.187 7 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 7 E: 8 F: 6 G: 9 H: 8 I: 17 J: 10 K: 12 L: 9 M: 23 N: 8 O: 7 P: 8 Q: 7 R: 13 S: 12 T: 17 U: 26 V: 13 W: 8 CC for partial structure against native data = 11.11 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.494, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.574, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.736 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3149 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 706 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.335 1.889 0.253 0.765 1.000 0.625 CB 1.338 B: 9 9.771 1.921 0.257 0.765 0.875 0.750 N 1.293 7 residues pruned to eliminate duplicates C: 11 7.300 1.978 0.268 0.327 0.900 0.400 CB 1.236 D: 8 5.010 1.834 0.390 0.234 0.857 0.429 CB 1.181 8 residues pruned to eliminate duplicates E: 7 3.256 1.584 0.448 0.497 0.833 0.500 CB 0.698 F: 7 4.196 1.934 0.258 0.352 0.833 0.500 CB 0.992 G: 6 12.020 1.708 0.831 0.847 1.000 0.800 N 1.276 H: 7 3.435 2.010 -0.065 0.317 1.000 0.500 CB 0.913 7 residues pruned to eliminate duplicates I: 6 5.753 1.812 0.878 0.470 1.000 0.600 CB 0.780 J: 9 7.994 1.634 0.251 0.808 1.000 0.875 O 1.057 K: 6 4.708 1.808 0.330 0.657 0.600 0.400 N 1.261 L: 6 2.055 1.716 0.227 0.369 0.600 0.600 CB 0.837 M: 9 3.333 1.575 0.771 0.156 0.625 0.250 N 1.030 N: 10 9.210 1.835 0.585 0.684 0.556 0.333 N 1.605 6 1.791 1.369 0.609 0.296 0.400 0.400 N 1.142 ? O: 9 4.376 1.719 0.115 0.220 0.750 0.250 O 1.494 9 residues pruned to eliminate duplicates P: 8 3.508 1.673 0.731 0.215 0.571 0.429 N 1.120 Q: 6 5.478 1.882 0.283 0.642 0.600 0.600 CB 1.481 R: 13 8.133 1.709 0.638 0.394 0.750 0.500 CB 1.251 6 residues pruned to eliminate duplicates S: 10 9.196 1.823 -0.004 0.854 1.000 0.778 CB 1.247 T: 8 8.410 1.631 0.607 0.763 0.857 0.571 CB 1.120 U: 6 8.912 1.894 0.371 0.847 1.000 0.800 CB 1.140 6 residues pruned to eliminate duplicates V: 11 6.643 1.930 0.524 0.209 0.800 0.300 CB 1.258 7 residues pruned to eliminate duplicates W: 9 4.337 1.714 0.353 0.310 0.750 0.250 CB 1.089 5 residues pruned to eliminate duplicates X: 12 7.763 1.744 0.324 0.606 0.909 0.636 N 1.008 Y: 10 4.081 1.803 0.387 0.226 0.889 0.444 CB 0.842 10 residues pruned to eliminate duplicates Z: 10 9.741 1.928 -0.098 0.822 0.889 0.778 N 1.589 Z: 6 5.749 1.603 0.358 0.771 1.000 0.800 CB 0.929 Z: 10 8.895 1.795 0.169 0.742 0.889 0.778 CB 1.280 8 residues pruned to eliminate duplicates Z: 6 3.134 1.577 0.032 0.499 0.800 0.400 N 1.077 Z: 7 6.623 1.779 0.617 0.632 0.833 0.500 CB 0.997 Z: 7 12.801 1.985 0.510 0.811 1.000 0.500 CB 1.330 Z: 6 5.476 1.664 0.623 0.641 0.600 0.400 CB 1.325 Z: 6 5.415 1.567 0.422 0.605 0.800 0.600 CB 1.229 Z: 6 2.119 1.762 -0.287 0.617 0.800 0.800 CB 0.845 Z: 6 6.718 1.578 0.342 0.751 0.800 0.800 CB 1.418 6 residues pruned to eliminate duplicates Z: 8 6.665 1.524 0.762 0.603 0.714 0.571 CB 1.191 Z: 6 4.739 1.520 0.348 0.599 0.800 0.800 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 5.331 1.532 0.472 0.535 0.833 0.667 N 1.119 7 0.986 1.500 0.486 0.284 0.500 0.333 CB 0.461 ? Z: 7 5.931 1.597 0.249 0.533 0.833 0.667 CB 1.409 Z: 7 8.820 1.997 0.367 0.820 1.000 1.000 CB 0.999 Z: 7 3.266 1.480 0.526 0.306 0.833 0.500 CB 0.879 Z: 9 4.339 1.730 0.445 0.466 0.500 0.375 N 1.271 Z: 8 3.991 1.120 0.442 0.763 1.000 0.857 CB 0.740 Z: 15 5.823 1.706 0.585 0.371 0.857 0.500 CB 0.771 Z: 8 2.608 1.637 -0.077 0.667 0.857 0.429 CB 0.652 Z: 6 4.805 1.769 0.411 0.294 0.800 0.400 CB 1.355 Z: 7 3.480 1.843 0.590 0.357 0.500 0.500 N 1.131 Z: 9 5.463 1.851 0.322 0.341 0.875 0.375 CB 1.072 9 residues pruned to eliminate duplicates Z: 6 3.462 1.611 0.293 0.293 0.800 0.400 O 1.172 Z: 6 6.274 1.617 0.659 0.665 0.800 0.600 CB 1.122 6 residues pruned to eliminate duplicates Z: 11 4.762 1.705 0.587 0.285 0.700 0.400 CB 1.014 11 residues pruned to eliminate duplicates Z: 7 6.049 1.797 0.397 0.405 0.833 0.667 N 1.305 5 residues pruned to eliminate duplicates Z: 6 4.818 1.731 -0.062 0.622 1.000 1.000 N 1.182 Z: 8 3.314 1.539 0.608 0.214 0.571 0.286 O 1.241 Z: 10 2.441 1.821 0.012 0.279 0.667 0.222 CB 0.850 5 residues pruned to eliminate duplicates Z: 15 6.201 1.635 0.176 0.405 0.786 0.429 CB 1.211 Z: 6 3.057 1.635 -0.167 0.788 1.000 0.600 CB 0.779 Z: 7 5.211 1.515 0.550 0.543 0.833 0.500 O 1.042 Z: 13 6.316 1.449 0.591 0.394 0.833 0.250 CB 1.062 Z: 12 7.101 1.817 0.359 0.423 0.636 0.364 N 1.476 10 residues pruned to eliminate duplicates 6 1.711 1.326 0.150 0.397 0.600 0.400 CB 0.932 ? Z: 6 3.399 1.199 0.907 0.291 0.800 0.600 CB 1.051 Z: 6 2.234 1.456 -0.144 0.466 0.800 0.800 N 1.037 6 residues pruned to eliminate duplicates Z: 9 5.042 1.561 0.081 0.451 0.875 0.500 N 1.269 Z: 7 2.549 1.398 0.147 0.351 0.667 0.667 CA 1.143 Z: 7 5.078 1.483 0.539 0.569 0.833 0.333 CB 1.020 Z: 9 10.293 1.975 0.084 0.728 0.875 0.750 N 1.582 10 residues pruned to eliminate duplicates Z: 7 5.325 1.582 0.509 0.408 0.833 0.500 CB 1.204 Z: 6 2.989 1.480 0.132 0.465 0.800 0.400 CB 1.033 7 1.512 1.413 0.495 0.245 0.667 0.667 CB 0.589 ? Z: 6 5.489 1.485 0.341 0.605 1.000 0.800 N 1.116 Z: 7 2.506 1.123 0.777 0.790 1.000 0.667 N 0.397 Z: 8 5.879 1.458 0.637 0.532 0.857 0.714 CB 1.052 7 residues pruned to eliminate duplicates Z: 7 4.704 1.379 0.454 0.456 1.000 0.500 N 1.002 Z: 6 3.200 1.533 0.253 0.299 1.000 0.800 CB 0.933 6 1.953 1.431 0.387 0.325 0.600 0.400 CB 0.889 ? Z: 6 2.910 1.633 -0.203 0.700 1.000 0.800 CB 0.833 Z: 6 3.840 1.488 0.248 0.402 0.800 0.600 O 1.282 Z: 6 5.202 1.457 0.708 0.671 0.800 0.400 CB 0.998 Z: 6 2.187 1.410 0.486 0.358 0.800 0.400 CB 0.680 Z: 6 5.386 1.715 0.323 0.631 1.000 0.600 CB 0.939 Z: 9 2.885 1.566 0.462 0.196 0.625 0.375 N 1.025 Z: 9 3.436 1.398 0.540 0.482 0.750 0.500 CB 0.766 9 residues pruned to eliminate duplicates Z: 11 4.288 1.748 0.160 0.364 0.800 0.400 CB 0.967 8 residues pruned to eliminate duplicates 6 1.888 1.189 0.576 0.704 0.800 0.600 N 0.468 ? Z: 6 3.129 1.245 0.769 0.287 0.800 0.400 O 1.009 Z: 11 5.832 1.743 0.159 0.462 0.900 0.600 CB 1.055 Z: 6 4.527 1.093 0.867 0.776 1.000 1.000 C 0.777 Z: 10 4.885 1.741 0.313 0.445 0.889 0.333 CB 0.847 16 residues pruned to eliminate duplicates Z: 6 2.341 1.210 0.521 0.437 0.800 0.400 CB 0.759 Z: 6 2.791 1.324 0.458 0.482 0.800 0.600 CB 0.823 Z: 6 2.395 1.216 0.431 0.367 0.800 0.400 CB 0.887 Z: 8 3.299 1.404 0.139 0.443 0.857 0.429 CB 0.964 Z: 6 2.553 1.160 0.491 0.559 0.800 0.400 N 0.779 Z: 6 6.663 1.799 0.218 0.845 1.000 0.400 CB 1.011 Z: 6 3.599 1.457 0.841 0.444 0.800 0.600 CB 0.794 Z: 7 9.440 1.613 0.203 0.826 1.000 0.667 N 1.497 6 residues pruned to eliminate duplicates Z: 6 3.740 1.636 -0.065 0.584 1.000 0.400 CB 1.009 Z: 8 3.857 1.696 0.194 0.348 0.857 0.714 CB 0.990 Z: 8 4.327 1.525 0.113 0.416 0.857 0.571 CB 1.228 6 residues pruned to eliminate duplicates Z: 6 2.422 1.554 0.028 0.452 0.600 0.600 CB 1.186 Z: 10 3.141 1.144 0.734 0.393 0.778 0.222 CB 0.760 Z: 8 2.312 1.626 0.224 0.287 0.571 0.286 CB 0.976 Z: 7 8.030 1.770 0.169 0.705 1.000 0.500 CA 1.315 Z: 11 2.723 1.596 0.268 0.225 0.600 0.200 CB 0.978 Z: 7 2.964 1.468 -0.048 0.332 0.833 0.500 CB 1.249 Z: 6 2.554 1.624 0.319 0.302 0.800 0.400 CB 0.831 Z: 6 12.512 1.874 0.615 0.736 1.000 0.800 O 1.496 6 residues pruned to eliminate duplicates Z: 6 3.066 1.491 0.285 0.363 1.000 0.600 CB 0.829 Z: 6 3.048 1.543 0.409 0.353 0.800 0.800 CB 0.919 Z: 11 2.629 1.537 0.476 0.210 0.500 0.200 N 1.032 Z: 7 2.913 1.409 0.217 0.323 0.833 0.333 CB 1.012 Z: 7 5.816 1.615 0.723 0.376 0.667 0.667 O 1.461 Z: 10 5.666 1.510 0.468 0.389 0.778 0.444 N 1.232 8 2.000 1.549 0.161 0.310 0.714 0.571 CB 0.727 ? Z: 9 4.186 1.602 0.314 0.364 0.750 0.500 CB 1.085 Z: 10 3.341 1.408 0.817 0.208 0.556 0.333 N 1.107 Z: 8 2.026 1.435 0.297 0.124 0.714 0.143 CB 0.923 Z: 8 3.195 1.645 -0.042 0.501 0.857 0.429 N 0.894 Z: 6 2.064 1.359 -0.100 0.465 1.000 0.600 CB 0.782 8 1.632 1.322 0.483 0.157 0.714 0.286 CB 0.671 ? 8 1.257 1.266 0.042 0.311 0.571 0.429 N 0.777 ? Z: 6 2.397 1.568 0.378 0.380 0.800 0.400 CB 0.705 Z: 12 5.028 1.669 0.318 0.528 0.818 0.727 N 0.820 9 residues pruned to eliminate duplicates Z: 10 3.299 1.520 0.133 0.253 0.889 0.333 O 0.954 Z: 11 2.228 1.291 0.307 0.159 0.700 0.500 CB 0.906 Z: 7 3.802 1.688 0.263 0.399 0.667 0.333 CB 1.215 Z: 6 2.722 1.415 -0.010 0.441 1.000 0.600 CB 0.924 Z: 11 2.954 1.344 0.092 0.271 0.900 0.500 N 0.917 Z: 10 5.272 1.726 0.371 0.803 0.667 0.444 CB 0.855 6 1.674 1.265 0.477 0.331 0.600 0.400 C 0.804 ? 6 1.582 1.396 -0.127 0.277 0.800 0.400 N 0.933 ? Z: 6 5.359 1.684 0.296 0.781 1.000 0.800 CB 0.857 5 residues pruned to eliminate duplicates Z: 6 3.195 1.343 0.107 0.488 1.000 0.800 CB 0.973 Z: 6 5.225 1.780 0.732 0.178 0.800 0.400 N 1.397 Using tripeptides from previous cycle as seeds Z: 8 5.693 1.686 0.528 0.708 0.714 0.286 CB 0.968 Z: 7 5.379 1.637 0.290 0.797 0.833 0.500 CB 0.961 8 residues pruned to eliminate duplicates Z: 6 5.959 1.821 0.325 0.529 0.800 0.200 CB 1.342 6 residues pruned to eliminate duplicates Z: 9 5.522 1.721 0.229 0.480 0.750 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 3.801 1.583 0.502 0.154 0.750 0.250 CB 1.152 9 residues pruned to eliminate duplicates Z: 6 2.187 1.337 0.646 0.392 0.600 0.200 CB 0.831 Z: 6 6.166 1.404 0.336 0.797 1.000 0.600 O 1.133 6 residues pruned to eliminate duplicates Z: 6 3.442 1.452 0.451 0.244 1.000 0.600 CB 0.982 Z: 6 2.398 1.564 0.085 0.446 0.800 0.400 CB 0.836 Z: 7 4.577 1.629 -0.004 0.480 1.000 0.667 CB 1.176 6 residues pruned to eliminate duplicates Z: 12 3.916 1.602 0.370 0.184 0.818 0.364 CB 0.961 14 residues pruned to eliminate duplicates Z: 7 5.598 1.582 0.413 0.633 0.833 0.667 CB 1.083 Z: 6 3.858 1.513 -0.107 0.587 1.000 0.800 CB 1.175 6 residues pruned to eliminate duplicates Z: 6 4.948 1.525 0.094 0.621 1.000 0.600 O 1.183 6 residues pruned to eliminate duplicates Z: 7 3.533 1.314 0.282 0.362 1.000 0.667 O 0.993 Z: 6 4.716 1.707 0.591 0.209 0.800 0.400 CB 1.370 6 1.630 1.194 0.698 0.314 0.600 0.400 O 0.736 ? Z: 12 13.815 2.063 0.255 0.727 1.000 0.909 CB 1.311 32 residues pruned to eliminate duplicates Z: 18 12.914 1.592 0.501 0.629 0.882 0.588 N 1.316 14 residues pruned to eliminate duplicates Z: 9 16.759 2.077 0.395 0.842 1.000 1.000 N 1.524 9 residues pruned to eliminate duplicates Z: 13 12.671 1.800 0.256 0.712 0.917 0.750 CB 1.456 13 residues pruned to eliminate duplicates Z: 15 14.120 1.876 0.678 0.554 0.857 0.643 CB 1.327 11 residues pruned to eliminate duplicates Z: 13 14.909 1.885 0.496 0.736 0.917 0.750 CB 1.348 15 residues pruned to eliminate duplicates Z: 9 8.332 1.922 0.411 0.662 0.875 0.625 CB 1.068 9 residues pruned to eliminate duplicates Z: 12 9.446 1.970 0.179 0.647 0.909 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 8 11.622 1.986 0.458 0.675 1.000 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 10 10.976 1.913 0.450 0.795 1.000 0.556 N 1.019 10 residues pruned to eliminate duplicates Z: 9 10.024 1.765 0.646 0.581 0.750 0.625 O 1.504 15 residues pruned to eliminate duplicates Z: 7 6.554 1.854 0.329 0.626 0.833 0.833 CB 1.158 7 residues pruned to eliminate duplicates Z: 10 10.931 1.865 0.668 0.582 0.889 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 7 9.355 1.753 0.576 0.736 1.000 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 10.411 1.836 0.502 0.872 1.000 0.833 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 13.077 1.887 0.952 0.847 1.000 0.600 CB 1.179 6 residues pruned to eliminate duplicates 6 1.512 1.532 0.282 0.151 0.600 0.200 O 0.882 ? Z: 6 2.765 1.641 0.608 0.190 0.600 0.200 O 1.132 Z: 6 3.306 1.672 0.331 0.349 1.000 0.400 CB 0.783 5 residues pruned to eliminate duplicates Z: 6 7.520 1.753 0.743 0.625 0.800 0.400 CB 1.222 8 residues pruned to eliminate duplicates Z: 8 8.019 1.609 0.380 0.863 1.000 0.571 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 6.635 1.761 0.893 0.746 1.000 0.400 CB 0.714 6 residues pruned to eliminate duplicates Z: 12 7.799 1.673 0.665 0.451 0.818 0.455 CB 1.085 9 residues pruned to eliminate duplicates Z: 7 7.592 1.996 0.527 0.665 0.667 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 6 3.717 1.959 0.017 0.230 0.800 0.000 CB 1.430 Z: 6 5.799 1.981 0.019 0.541 0.800 0.200 CB 1.543 4 residues pruned to eliminate duplicates Z: 6 5.532 1.857 0.400 0.498 1.000 0.800 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 5.220 1.607 0.451 0.365 0.667 0.333 CB 1.295 Z: 7 7.478 1.729 0.672 0.647 0.667 0.333 CB 1.381 17 residues pruned to eliminate duplicates Z: 12 4.318 1.450 0.348 0.347 0.818 0.273 CB 0.961 9 residues pruned to eliminate duplicates Z: 9 9.170 1.528 0.518 0.757 1.000 0.375 CB 1.111 11 residues pruned to eliminate duplicates Z: 8 10.877 1.654 1.289 0.605 0.857 0.571 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 12.884 1.619 1.069 0.834 1.000 0.750 N 1.019 7 residues pruned to eliminate duplicates Z: 8 16.271 1.751 1.008 0.798 1.000 0.571 N 1.348 9 residues pruned to eliminate duplicates Z: 8 2.036 1.363 0.909 0.748 0.714 0.286 N 0.332 8 residues pruned to eliminate duplicates Z: 6 4.266 1.985 0.231 0.664 0.600 0.400 CB 1.118 Z: 7 6.429 2.057 0.093 0.723 0.833 0.500 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 9.999 1.787 0.718 0.790 0.800 0.600 CB 1.411 5 residues pruned to eliminate duplicates Z: 7 10.613 2.020 0.310 0.732 1.000 0.667 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 8.811 1.775 0.730 0.793 0.857 0.571 CB 0.979 6 residues pruned to eliminate duplicates Z: 16 9.151 1.850 0.607 0.409 0.800 0.400 CB 1.093 6 residues pruned to eliminate duplicates Z: 10 7.530 1.850 0.227 0.622 0.778 0.444 CB 1.267 10 residues pruned to eliminate duplicates Z: 21 12.398 1.811 0.549 0.547 0.850 0.400 CB 1.111 50 residues pruned to eliminate duplicates Z: 6 2.654 1.676 0.211 0.232 0.800 0.000 CB 0.998 6 residues pruned to eliminate duplicates Z: 9 8.440 1.785 0.098 0.637 0.875 0.250 CB 1.530 9 residues pruned to eliminate duplicates Z: 8 2.178 1.738 0.263 0.302 0.571 0.429 CB 0.819 8 residues pruned to eliminate duplicates Z: 8 6.844 2.090 0.632 0.448 0.714 0.429 CB 1.119 8 residues pruned to eliminate duplicates Z: 9 5.597 1.875 0.432 0.377 0.625 0.250 CB 1.344 9 residues pruned to eliminate duplicates Z: 12 17.515 1.894 0.512 0.771 1.000 0.909 CB 1.451 12 residues pruned to eliminate duplicates Z: 12 15.153 1.964 0.602 0.724 1.000 0.273 CB 1.187 12 residues pruned to eliminate duplicates Z: 11 12.310 1.979 0.529 0.813 0.700 0.600 CB 1.401 11 residues pruned to eliminate duplicates Z: 10 13.574 1.995 0.289 0.884 1.000 0.778 CB 1.271 10 residues pruned to eliminate duplicates Z: 9 6.400 1.808 0.600 0.554 0.750 0.375 CB 0.990 9 residues pruned to eliminate duplicates Z: 18 9.677 1.771 0.449 0.483 0.824 0.412 N 1.130 29 residues pruned to eliminate duplicates Z: 9 6.734 1.961 0.422 0.520 0.750 0.250 N 1.116 9 residues pruned to eliminate duplicates Z: 12 6.301 1.736 0.388 0.674 0.727 0.182 N 0.924 13 residues pruned to eliminate duplicates Z: 7 6.865 1.497 0.422 0.822 1.000 0.667 CB 0.996 Z: 7 7.327 1.552 0.579 0.783 1.000 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 6.727 1.669 0.552 0.835 1.000 0.600 CB 0.870 6 residues pruned to eliminate duplicates Z: 11 9.853 1.852 0.166 0.834 0.900 0.700 CB 1.201 13 residues pruned to eliminate duplicates Z: 12 7.601 1.652 0.175 0.874 1.000 0.818 CB 0.859 12 residues pruned to eliminate duplicates Z: 10 11.082 1.833 0.501 0.767 0.889 0.667 CB 1.193 10 residues pruned to eliminate duplicates Z: 11 9.293 1.809 0.307 0.658 1.000 0.700 CB 1.072 11 residues pruned to eliminate duplicates Z: 6 4.072 1.927 -0.046 0.588 1.000 0.800 CB 0.910 6 residues pruned to eliminate duplicates Z: 8 5.008 1.829 0.283 0.461 0.857 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 10 5.030 1.700 0.394 0.378 0.778 0.556 CB 1.036 6 residues pruned to eliminate duplicates Z: 10 6.569 1.749 0.302 0.439 0.889 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 11 4.733 1.536 0.510 0.270 0.700 0.500 N 1.198 Z: 6 4.643 1.623 0.772 0.224 0.800 0.200 C 1.246 6 residues pruned to eliminate duplicates Z: 14 12.344 1.888 0.548 0.514 0.846 0.462 CB 1.365 32 residues pruned to eliminate duplicates Z: 10 8.832 1.795 0.434 0.485 0.889 0.222 CB 1.306 10 residues pruned to eliminate duplicates Z: 23 12.258 1.979 0.460 0.398 0.818 0.409 CB 1.231 37 residues pruned to eliminate duplicates Z: 12 9.071 1.718 0.389 0.632 0.818 0.364 CB 1.238 12 residues pruned to eliminate duplicates Z: 10 9.399 1.945 0.465 0.486 0.778 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 13 9.276 1.860 0.433 0.494 0.833 0.500 CB 1.213 13 residues pruned to eliminate duplicates Z: 12 9.845 1.892 0.115 0.569 0.909 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 20 13.805 1.909 0.376 0.476 0.947 0.579 CB 1.304 19 residues pruned to eliminate duplicates Z: 16 11.816 1.656 0.376 0.665 0.933 0.600 CB 1.232 16 residues pruned to eliminate duplicates Z: 14 6.966 1.907 0.358 0.277 0.846 0.308 CB 1.134 14 residues pruned to eliminate duplicates Z: 16 6.607 1.886 0.297 0.282 0.867 0.200 CB 1.029 16 residues pruned to eliminate duplicates Z: 21 10.252 1.975 0.300 0.288 0.800 0.300 CB 1.417 19 residues pruned to eliminate duplicates Z: 6 6.524 1.496 0.589 0.421 1.000 0.800 N 1.333 6 residues pruned to eliminate duplicates Z: 15 8.023 1.939 0.376 0.223 0.786 0.214 CB 1.416 15 residues pruned to eliminate duplicates Z: 9 9.565 2.071 0.618 0.341 0.875 0.000 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 5.678 2.143 0.418 0.273 0.857 0.143 CB 1.066 8 residues pruned to eliminate duplicates Z: 9 8.970 2.101 0.724 0.386 0.750 0.000 CB 1.318 9 residues pruned to eliminate duplicates Z: 10 5.225 1.973 0.370 0.291 0.667 0.222 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 6.971 2.020 0.382 0.269 0.889 0.111 CB 1.218 10 residues pruned to eliminate duplicates Z: 10 9.649 2.053 0.527 0.383 0.889 0.222 CB 1.307 11 residues pruned to eliminate duplicates Z: 7 4.002 1.518 -0.030 0.524 1.000 0.333 CB 1.084 Z: 7 3.016 1.571 -0.125 0.539 0.833 0.333 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 3.761 1.574 -0.158 0.666 1.000 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 18 6.038 1.574 0.062 0.447 0.824 0.235 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 4.069 1.561 -0.042 0.682 1.000 0.600 N 1.030 6 residues pruned to eliminate duplicates Z: 9 3.009 1.496 0.275 0.415 0.875 0.500 CB 0.696 9 residues pruned to eliminate duplicates Z: 12 3.161 1.540 0.101 0.166 0.818 0.364 CB 1.032 12 residues pruned to eliminate duplicates Z: 8 2.624 1.733 0.039 0.207 0.714 0.571 CB 1.091 Z: 8 12.420 1.833 0.660 0.843 0.857 0.429 CB 1.340 8 residues pruned to eliminate duplicates Z: 9 10.412 1.703 0.550 0.826 0.875 0.625 CB 1.202 9 residues pruned to eliminate duplicates Z: 10 9.036 1.719 0.651 0.485 0.889 0.667 O 1.212 8 residues pruned to eliminate duplicates Z: 8 11.815 1.795 0.399 0.852 1.000 0.714 O 1.316 10 residues pruned to eliminate duplicates Z: 9 8.968 1.716 0.442 0.828 0.750 0.750 O 1.286 9 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 12 B: 7 C: 7 D: 7 E: 6 F: 7 G: 6 H: 6 I: 7 J: 6 K: 20 L: 10 M: 12 N: 8 O: 9 P: 8 Q: 21 R: 16 S: 25 T: 14 U: 8 CC for partial structure against native data = 11.00 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.488, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3105 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 666 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.209 1.779 0.728 0.776 1.000 0.857 CB 1.177 B: 6 7.901 1.675 0.437 0.774 1.000 0.600 CB 1.152 C: 12 13.973 1.886 0.744 0.789 0.909 0.727 CB 1.093 8 residues pruned to eliminate duplicates D: 7 3.036 1.663 0.275 0.322 0.667 0.500 N 1.067 E: 9 9.957 1.677 0.583 0.668 0.875 0.625 CB 1.297 F: 10 8.422 2.125 0.132 0.547 1.000 0.667 CB 1.115 G: 12 13.209 1.774 0.222 0.848 1.000 0.909 CB 1.363 H: 7 4.055 1.545 0.108 0.401 0.833 0.833 CB 1.288 5 residues pruned to eliminate duplicates I: 8 3.940 1.845 0.139 0.340 0.714 0.429 CB 1.182 J: 9 10.519 2.021 0.302 0.688 1.000 0.375 CB 1.189 K: 8 7.842 1.834 0.590 0.704 0.857 0.571 CB 0.985 8 residues pruned to eliminate duplicates L: 13 11.689 1.667 0.431 0.801 1.000 0.750 N 1.087 12 residues pruned to eliminate duplicates M: 12 7.712 1.873 0.317 0.509 0.727 0.455 CB 1.284 10 residues pruned to eliminate duplicates N: 10 2.674 1.824 -0.033 0.176 0.778 0.444 CB 0.962 O: 7 11.833 1.959 0.620 0.772 1.000 0.833 CB 1.197 6 residues pruned to eliminate duplicates P: 13 9.285 1.643 0.510 0.787 1.000 0.667 CB 0.839 13 residues pruned to eliminate duplicates Q: 7 2.355 1.680 0.223 0.272 0.667 0.333 CB 0.909 R: 6 5.825 2.106 0.429 0.699 0.600 0.600 CB 1.203 S: 6 6.208 1.996 0.177 0.837 1.000 0.800 CB 0.884 T: 9 6.977 1.874 0.025 0.867 1.000 0.875 CB 0.939 U: 6 3.499 1.730 0.858 0.473 0.600 0.600 N 0.834 V: 10 6.283 1.773 0.095 0.620 0.889 0.889 N 1.083 W: 7 7.786 1.865 0.782 0.801 0.667 0.333 CB 1.103 7 residues pruned to eliminate duplicates X: 6 6.508 1.775 0.472 0.672 0.800 0.800 CB 1.188 Y: 7 4.755 1.664 0.387 0.436 0.833 0.333 N 1.079 Z: 7 12.885 1.747 0.926 0.866 0.833 0.667 CB 1.373 9 residues pruned to eliminate duplicates Z: 15 10.312 1.766 0.115 0.752 1.000 0.714 N 1.118 15 residues pruned to eliminate duplicates Z: 6 2.264 1.702 0.705 0.100 0.600 0.200 C 0.969 Z: 6 2.842 1.612 0.619 0.359 0.800 0.400 CB 0.708 Z: 8 4.798 1.488 0.392 0.577 0.714 0.571 CB 1.138 6 1.909 1.463 0.567 0.341 0.600 0.600 N 0.738 ? Z: 9 5.152 1.632 -0.078 0.605 1.000 0.625 CB 1.096 Z: 7 9.696 2.116 0.316 0.695 0.833 0.667 CB 1.427 6 residues pruned to eliminate duplicates Z: 6 4.505 1.957 -0.020 0.762 0.800 0.600 CB 1.040 Z: 6 12.381 2.034 0.822 0.830 0.800 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 6 4.990 1.753 0.241 0.779 0.800 0.600 N 1.003 Z: 8 6.660 1.893 0.386 0.682 0.857 0.714 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 4.041 1.599 1.033 0.280 0.600 0.200 N 1.188 Z: 10 7.048 1.627 0.234 0.604 0.889 0.556 N 1.192 Z: 6 4.840 1.475 0.375 0.738 0.800 0.800 CB 1.078 Z: 6 6.322 1.711 0.284 0.734 0.800 0.600 CB 1.303 9 1.925 1.512 0.123 0.271 0.750 0.250 CB 0.693 ? Z: 7 3.835 1.743 0.069 0.502 0.833 0.500 CB 1.006 Z: 6 8.251 1.738 0.728 0.855 1.000 1.000 CB 0.907 Z: 8 6.385 1.845 0.235 0.605 0.857 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 4.211 1.881 0.152 0.520 1.000 0.400 CB 0.852 Z: 8 6.084 1.430 0.616 0.573 1.000 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 12.695 2.117 0.289 0.815 1.000 0.800 O 1.582 6 residues pruned to eliminate duplicates Z: 6 5.498 1.851 0.520 0.292 0.800 0.400 N 1.380 6 residues pruned to eliminate duplicates Z: 12 7.048 1.667 0.247 0.804 1.000 0.909 CB 0.783 12 residues pruned to eliminate duplicates Z: 12 7.333 1.633 0.568 0.472 0.727 0.364 CB 1.222 Z: 6 2.549 1.566 0.125 0.356 0.800 0.600 CB 0.945 Z: 9 7.269 1.811 0.306 0.797 0.875 0.750 CB 0.957 8 residues pruned to eliminate duplicates Z: 13 8.395 1.990 0.365 0.411 0.667 0.333 CB 1.469 5 residues pruned to eliminate duplicates Z: 7 7.768 1.916 0.236 0.766 1.000 1.000 CB 1.058 9 residues pruned to eliminate duplicates Z: 12 9.148 1.980 0.382 0.478 0.818 0.364 CB 1.260 13 residues pruned to eliminate duplicates Z: 9 5.271 1.709 0.433 0.317 0.750 0.625 CB 1.242 Z: 9 7.862 1.847 0.889 0.433 0.750 0.500 CB 1.139 Z: 7 7.750 1.877 0.562 0.673 0.833 0.833 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 3.284 1.786 0.389 0.295 0.600 0.600 CB 1.241 Z: 11 4.197 1.746 0.575 0.308 0.500 0.300 CB 1.194 Z: 7 6.645 1.774 0.278 0.863 1.000 0.833 CB 0.878 7 residues pruned to eliminate duplicates Z: 9 6.946 1.852 0.242 0.502 0.875 0.500 CB 1.218 Z: 9 7.343 1.595 0.662 0.476 0.875 0.625 CB 1.146 5 residues pruned to eliminate duplicates Z: 7 8.742 1.840 1.258 0.767 0.500 0.500 CB 1.357 Z: 10 3.531 1.553 0.148 0.485 0.778 0.556 CB 0.861 Z: 7 5.914 1.990 0.464 0.530 0.667 0.667 CB 1.208 Z: 9 2.646 1.586 0.022 0.356 0.750 0.500 CB 0.899 Z: 6 2.982 1.442 0.308 0.276 1.000 0.200 CB 0.912 Z: 9 15.357 1.974 0.518 0.852 1.000 1.000 CB 1.340 9 residues pruned to eliminate duplicates Z: 9 6.585 1.696 0.699 0.316 0.750 0.250 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 7.356 1.894 0.901 0.591 0.800 0.600 CB 1.046 Z: 9 4.728 1.742 0.647 0.294 0.625 0.375 CB 1.173 3 residues pruned to eliminate duplicates Z: 9 7.504 1.678 0.588 0.644 0.875 0.750 CB 0.995 Z: 6 4.057 1.410 0.679 0.422 1.000 0.600 CB 0.831 Z: 10 4.046 1.712 0.361 0.166 0.667 0.333 CB 1.304 7 residues pruned to eliminate duplicates Z: 7 9.843 1.609 0.342 0.872 1.000 1.000 CB 1.357 Z: 6 8.153 1.620 0.335 0.797 1.000 1.000 N 1.300 6 residues pruned to eliminate duplicates Z: 9 4.827 1.586 0.335 0.525 0.750 0.625 CB 1.048 Z: 7 5.425 2.096 0.123 0.438 0.833 0.333 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 5.521 1.406 0.520 0.501 0.875 0.250 N 1.043 Z: 7 2.156 1.248 0.626 0.286 0.833 0.333 N 0.663 Z: 6 5.887 1.587 0.852 0.299 0.800 0.600 O 1.400 Z: 6 5.900 1.557 0.631 0.697 1.000 0.600 N 0.868 Z: 9 9.409 2.040 0.379 0.617 0.750 0.750 CB 1.411 9 residues pruned to eliminate duplicates Z: 6 2.050 1.556 0.102 0.440 0.800 0.600 CB 0.711 Z: 8 2.365 1.465 0.292 0.296 0.714 0.429 CB 0.831 Z: 8 2.743 1.746 0.388 0.413 0.429 0.286 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 4.598 1.632 0.581 0.481 0.833 0.500 CB 0.890 Z: 10 7.712 1.570 0.422 0.515 1.000 0.556 N 1.134 7 residues pruned to eliminate duplicates Z: 6 2.066 1.036 1.052 0.826 0.800 0.600 O 0.410 Z: 8 4.121 1.534 0.558 0.840 0.857 0.857 CB 0.568 Z: 6 5.311 1.763 -0.075 0.803 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 10 2.371 1.537 0.224 0.238 0.778 0.444 CB 0.731 6 1.652 1.241 0.310 0.299 0.800 0.800 CB 0.710 ? Z: 6 4.039 1.299 0.369 0.571 1.000 0.600 O 0.949 Z: 6 3.989 1.783 0.300 0.280 0.800 0.200 CB 1.233 6 residues pruned to eliminate duplicates Z: 7 4.526 1.742 0.247 0.407 1.000 0.500 CB 0.938 Z: 7 2.784 1.642 0.542 0.309 0.667 0.333 CB 0.833 7 residues pruned to eliminate duplicates Z: 9 4.822 1.665 0.445 0.284 0.750 0.375 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 3.401 1.462 0.421 0.325 0.625 0.375 CB 1.122 Z: 10 3.791 1.577 0.387 0.323 0.556 0.444 O 1.263 Z: 16 5.661 1.379 0.461 0.304 0.933 0.467 CB 0.966 Z: 6 3.140 1.802 0.023 0.629 0.800 0.800 CB 0.843 6 residues pruned to eliminate duplicates 6 1.715 1.638 0.018 0.298 0.600 0.400 N 0.961 ? Z: 11 5.926 1.583 0.427 0.389 0.700 0.600 N 1.333 Z: 7 5.713 1.841 0.267 0.497 0.833 0.667 CB 1.203 7 residues pruned to eliminate duplicates Z: 8 2.387 1.719 -0.100 0.364 0.857 0.714 CB 0.787 Z: 7 5.235 1.499 0.809 0.524 0.833 0.833 CB 0.924 Z: 7 4.050 1.462 0.195 0.683 0.833 0.833 CB 0.960 Z: 6 3.458 1.409 0.303 0.429 1.000 0.600 N 0.906 Z: 13 15.279 1.918 0.484 0.725 0.917 0.667 N 1.381 13 residues pruned to eliminate duplicates Z: 6 9.889 1.584 0.814 0.874 1.000 1.000 CB 1.120 Z: 8 9.626 1.786 0.306 0.598 1.000 0.571 CB 1.420 Z: 6 3.905 1.372 0.618 0.470 0.800 0.200 O 1.014 Z: 6 9.693 1.645 0.337 0.828 1.000 0.800 CA 1.485 6 residues pruned to eliminate duplicates Z: 6 5.294 1.512 0.207 0.775 0.800 0.800 CB 1.272 Z: 9 5.012 1.900 0.217 0.357 0.625 0.500 CB 1.431 Z: 8 7.133 1.431 0.567 0.841 0.857 0.714 N 1.046 8 residues pruned to eliminate duplicates Z: 6 5.379 1.690 -0.020 0.675 1.000 0.800 CB 1.237 Z: 8 6.189 1.598 0.269 0.510 1.000 0.571 CB 1.142 8 residues pruned to eliminate duplicates Z: 7 3.796 1.646 0.067 0.395 0.833 0.500 N 1.184 7 1.487 1.077 0.552 0.529 0.667 0.667 C 0.529 ? Z: 6 3.227 1.351 0.867 0.391 0.800 0.400 CB 0.803 Z: 9 2.927 1.263 0.248 0.414 0.750 0.625 N 0.958 Z: 6 3.093 1.441 0.465 0.241 0.800 0.400 CB 1.106 Z: 7 3.489 1.406 0.508 0.417 0.667 0.333 CA 1.099 9 1.913 1.377 0.618 0.396 0.750 0.375 CB 0.452 ? Z: 7 4.974 1.802 -0.005 0.585 1.000 0.833 CB 1.044 Z: 8 2.869 1.404 0.298 0.640 0.714 0.571 CB 0.731 8 residues pruned to eliminate duplicates Z: 7 3.738 1.768 0.163 0.329 0.667 0.167 CB 1.343 4 residues pruned to eliminate duplicates Z: 8 3.149 1.289 0.184 0.351 0.857 0.857 N 1.068 Z: 7 2.095 1.237 0.267 0.403 0.667 0.333 N 0.907 Z: 7 7.020 1.696 0.760 0.244 0.833 0.500 CB 1.549 Z: 9 5.379 1.558 0.140 0.652 0.875 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 7 2.614 1.423 0.210 0.364 1.000 0.500 CB 0.718 Using tripeptides from previous cycle as seeds Z: 8 4.426 1.882 0.028 0.657 1.000 0.571 N 0.747 8 residues pruned to eliminate duplicates Z: 9 7.694 1.920 0.058 0.707 1.000 0.500 CB 1.109 9 residues pruned to eliminate duplicates Z: 7 8.532 2.003 0.366 0.677 0.833 0.833 N 1.298 7 residues pruned to eliminate duplicates Z: 6 3.780 1.896 -0.056 0.557 1.000 0.600 CB 0.894 6 residues pruned to eliminate duplicates Z: 9 10.128 1.871 0.270 0.827 1.000 1.000 CB 1.135 9 residues pruned to eliminate duplicates Z: 10 8.010 1.736 0.261 0.708 1.000 0.667 CB 1.010 9 residues pruned to eliminate duplicates Z: 10 6.036 1.568 0.483 0.730 0.667 0.222 O 1.055 6 residues pruned to eliminate duplicates Z: 7 4.621 1.691 0.214 0.694 0.667 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 7.012 1.926 0.286 0.618 0.800 0.600 CB 1.416 6 residues pruned to eliminate duplicates Z: 6 5.614 1.918 0.270 0.407 0.800 0.600 CB 1.421 13 residues pruned to eliminate duplicates Z: 6 8.983 2.002 0.405 0.582 0.800 0.400 O 1.650 6 residues pruned to eliminate duplicates Z: 8 7.569 1.407 0.634 0.690 1.000 0.714 N 1.045 Z: 6 10.223 1.493 1.087 0.818 1.000 0.600 O 1.114 6 residues pruned to eliminate duplicates Z: 6 7.969 1.860 0.302 0.484 1.000 0.800 N 1.495 18 residues pruned to eliminate duplicates Z: 6 7.793 1.797 0.315 0.458 1.000 0.600 N 1.539 6 residues pruned to eliminate duplicates Z: 6 4.681 1.830 0.503 0.253 0.800 0.600 CB 1.264 7 residues pruned to eliminate duplicates Z: 7 6.608 1.427 0.594 0.707 0.833 0.667 O 1.179 Z: 9 9.683 1.595 0.482 0.693 0.875 0.750 O 1.387 7 residues pruned to eliminate duplicates Z: 10 6.873 1.391 0.634 0.572 0.778 0.556 N 1.209 10 residues pruned to eliminate duplicates Z: 12 6.492 1.702 0.505 0.347 0.727 0.273 CB 1.240 12 residues pruned to eliminate duplicates Z: 8 4.455 1.771 0.218 0.434 0.714 0.429 CB 1.169 8 residues pruned to eliminate duplicates Z: 14 9.682 1.973 0.237 0.611 0.692 0.538 CB 1.431 14 residues pruned to eliminate duplicates Z: 25 15.149 1.843 0.346 0.598 0.875 0.583 CB 1.297 22 residues pruned to eliminate duplicates Z: 20 13.392 1.790 0.382 0.632 0.842 0.737 CB 1.304 20 residues pruned to eliminate duplicates Z: 16 11.753 1.938 0.297 0.506 0.867 0.533 CB 1.384 16 residues pruned to eliminate duplicates Z: 11 12.660 1.911 0.270 0.860 1.000 0.800 N 1.213 11 residues pruned to eliminate duplicates Z: 13 8.673 2.036 0.248 0.454 0.750 0.500 N 1.377 13 residues pruned to eliminate duplicates Z: 15 10.772 1.976 0.211 0.547 0.786 0.643 CB 1.462 15 residues pruned to eliminate duplicates Z: 13 9.225 1.936 0.410 0.619 0.667 0.583 N 1.308 13 residues pruned to eliminate duplicates Z: 14 12.461 1.898 0.609 0.681 0.846 0.385 CB 1.133 14 residues pruned to eliminate duplicates Z: 27 11.266 1.735 0.394 0.392 0.808 0.346 CB 1.268 27 residues pruned to eliminate duplicates Z: 23 10.062 1.708 0.315 0.385 0.864 0.591 N 1.250 23 residues pruned to eliminate duplicates Z: 16 11.077 1.848 0.482 0.679 0.800 0.600 N 1.108 16 residues pruned to eliminate duplicates Z: 9 12.060 1.871 0.724 0.658 1.000 0.750 CB 1.141 6 residues pruned to eliminate duplicates Z: 8 14.143 2.046 0.868 0.745 1.000 1.000 CB 1.123 8 residues pruned to eliminate duplicates Z: 9 9.606 1.847 0.338 0.624 0.875 0.750 CB 1.397 9 residues pruned to eliminate duplicates Z: 9 6.068 1.866 0.589 0.491 0.750 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 9 7.748 1.876 0.498 0.498 0.875 0.625 CB 1.116 9 residues pruned to eliminate duplicates Z: 8 9.027 2.085 0.717 0.483 0.857 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 10 11.617 1.739 0.813 0.608 0.889 0.667 CB 1.247 10 residues pruned to eliminate duplicates Z: 6 6.298 1.584 0.798 0.315 1.000 0.400 N 1.214 4 residues pruned to eliminate duplicates Z: 8 4.280 1.832 -0.008 0.507 0.857 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 6 5.842 2.007 0.221 0.388 1.000 0.000 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 2.802 1.465 0.210 0.335 0.833 0.333 N 0.927 Z: 9 8.151 1.552 0.545 0.661 0.875 0.500 N 1.183 13 residues pruned to eliminate duplicates Z: 9 8.673 1.416 0.638 0.771 1.000 0.625 N 1.040 10 residues pruned to eliminate duplicates Z: 9 8.614 1.452 0.743 0.744 0.875 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 11.432 1.470 0.651 0.802 1.000 0.375 N 1.279 8 residues pruned to eliminate duplicates Z: 6 6.643 1.563 0.816 0.726 0.800 0.400 N 1.067 6 residues pruned to eliminate duplicates Z: 8 13.035 1.753 0.964 0.559 1.000 0.429 O 1.351 13 residues pruned to eliminate duplicates Z: 8 21.916 1.949 1.101 0.798 1.000 0.571 CB 1.559 8 residues pruned to eliminate duplicates Z: 8 14.032 1.810 1.050 0.752 0.857 0.714 CB 1.333 8 residues pruned to eliminate duplicates Z: 7 6.519 1.922 0.917 0.507 0.667 0.333 N 1.076 7 residues pruned to eliminate duplicates Z: 7 7.567 1.759 0.709 0.585 0.667 0.500 O 1.421 7 residues pruned to eliminate duplicates Z: 7 7.076 2.123 0.365 0.671 0.667 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 7.523 2.043 0.405 0.516 0.857 0.286 CB 1.137 8 residues pruned to eliminate duplicates Z: 12 8.849 2.052 0.329 0.634 0.727 0.636 CB 1.187 20 residues pruned to eliminate duplicates Z: 10 9.445 1.875 0.572 0.641 0.778 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 15 9.048 1.951 0.355 0.550 0.643 0.357 CB 1.356 15 residues pruned to eliminate duplicates Z: 13 13.226 2.041 0.610 0.593 0.833 0.333 CB 1.276 13 residues pruned to eliminate duplicates Z: 10 9.238 1.935 0.406 0.611 0.778 0.333 CB 1.310 10 residues pruned to eliminate duplicates Z: 16 10.965 2.025 0.525 0.465 0.800 0.400 CB 1.187 16 residues pruned to eliminate duplicates Z: 12 5.184 1.978 0.088 0.340 0.636 0.273 CB 1.359 12 residues pruned to eliminate duplicates Z: 13 10.799 2.112 0.218 0.542 0.750 0.250 CB 1.551 13 residues pruned to eliminate duplicates Z: 16 7.752 2.086 0.289 0.442 0.667 0.200 CB 1.185 16 residues pruned to eliminate duplicates Z: 11 9.228 2.209 0.468 0.540 0.700 0.300 CB 1.236 11 residues pruned to eliminate duplicates Z: 14 7.422 1.966 0.410 0.447 0.692 0.231 CB 1.133 14 residues pruned to eliminate duplicates Z: 15 9.669 1.987 0.404 0.466 0.857 0.500 CB 1.118 15 residues pruned to eliminate duplicates Z: 8 6.218 1.753 0.261 0.430 0.857 0.429 CB 1.334 8 residues pruned to eliminate duplicates Z: 9 7.323 1.841 0.394 0.413 0.750 0.500 CB 1.473 8 residues pruned to eliminate duplicates Z: 12 7.807 1.683 0.490 0.689 0.818 0.364 CB 0.965 12 residues pruned to eliminate duplicates Z: 6 3.766 1.846 0.377 0.554 1.000 0.600 CB 0.629 6 residues pruned to eliminate duplicates Z: 6 3.746 1.773 0.093 0.769 0.800 0.800 CB 0.851 7 residues pruned to eliminate duplicates Z: 7 10.453 1.856 0.638 0.702 1.000 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 4.011 1.650 0.626 0.462 0.800 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 13 12.350 1.864 0.545 0.650 0.917 0.583 CB 1.175 13 residues pruned to eliminate duplicates Z: 7 9.694 1.832 0.810 0.749 1.000 0.333 CB 0.956 7 residues pruned to eliminate duplicates Z: 13 10.116 1.837 0.292 0.747 1.000 0.833 CB 0.987 13 residues pruned to eliminate duplicates Z: 12 7.739 1.873 0.150 0.719 0.909 0.727 CB 0.977 12 residues pruned to eliminate duplicates Z: 13 13.471 1.891 0.247 0.784 1.000 0.833 CB 1.285 13 residues pruned to eliminate duplicates Z: 13 10.148 1.846 0.263 0.710 0.917 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 4.811 1.937 -0.240 0.625 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 10.723 2.043 0.283 0.734 1.000 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 7 8.007 2.013 0.401 0.521 0.833 0.667 CB 1.362 7 residues pruned to eliminate duplicates Z: 8 6.068 1.907 0.340 0.441 0.857 0.429 CB 1.112 7 residues pruned to eliminate duplicates Z: 10 13.704 1.889 0.754 0.770 0.889 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 8 12.698 1.900 0.747 0.794 1.000 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 3.767 1.895 0.435 0.268 0.714 0.429 CB 0.954 8 residues pruned to eliminate duplicates Z: 12 6.957 1.882 0.404 0.411 0.727 0.455 CB 1.198 11 residues pruned to eliminate duplicates Z: 11 8.670 1.692 0.534 0.653 0.800 0.600 N 1.145 11 residues pruned to eliminate duplicates Z: 10 10.042 2.079 0.446 0.418 0.778 0.333 CB 1.560 10 residues pruned to eliminate duplicates Z: 11 12.068 1.977 0.546 0.568 0.900 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 12 7.652 1.845 0.418 0.478 0.727 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 10 8.864 1.755 0.459 0.616 1.000 0.556 CB 1.034 Z: 6 3.282 1.671 0.878 0.660 0.600 0.400 CB 0.672 Z: 11 5.152 1.584 0.322 0.581 0.900 0.700 CB 0.800 10 residues pruned to eliminate duplicates Z: 6 5.374 1.611 0.774 0.375 0.800 0.400 CA 1.202 Z: 6 4.486 1.637 0.316 0.456 0.800 0.600 CB 1.218 6 residues pruned to eliminate duplicates Z: 7 3.891 1.790 0.079 0.404 1.000 0.333 N 0.910 Z: 6 3.897 1.605 0.039 0.580 0.800 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 3.465 1.686 -0.018 0.493 0.800 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 9 4.687 1.706 0.072 0.520 0.750 0.625 CB 1.184 7 residues pruned to eliminate duplicates Z: 8 2.530 1.599 0.330 0.560 0.857 0.571 CB 0.495 6 residues pruned to eliminate duplicates Z: 7 5.853 1.689 -0.083 0.737 0.833 0.500 O 1.496 Z: 9 10.934 1.625 0.596 0.684 1.000 0.375 CB 1.259 7 residues pruned to eliminate duplicates Z: 9 8.250 1.726 0.660 0.727 0.625 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 8 10.565 1.866 0.823 0.604 0.857 0.714 O 1.240 8 residues pruned to eliminate duplicates Z: 6 4.892 1.818 0.212 0.550 0.800 0.200 CB 1.181 235 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 7 E: 6 F: 12 G: 11 H: 9 I: 7 J: 6 K: 9 L: 8 M: 6 N: 25 O: 10 P: 8 Q: 9 R: 8 S: 20 T: 14 U: 13 V: 6 W: 10 X: 9 CC for partial structure against native data = 11.69 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.497, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.562, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.725 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.732 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.750 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3195 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 662 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.820 1.895 0.856 0.654 1.000 0.667 N 0.988 B: 10 8.152 1.943 0.414 0.450 0.889 0.667 CB 1.172 C: 9 9.173 2.057 -0.003 0.759 0.875 0.750 N 1.436 D: 7 9.203 1.755 0.488 0.573 1.000 0.500 CB 1.342 7 residues pruned to eliminate duplicates E: 9 6.734 1.704 0.507 0.412 0.750 0.375 N 1.355 7 1.476 1.662 0.483 0.398 0.833 0.500 CB 0.327 ? F: 6 16.088 2.023 0.810 0.882 1.000 0.600 CB 1.421 8 residues pruned to eliminate duplicates G: 8 7.497 1.794 0.329 0.807 1.000 0.714 CB 0.909 H: 9 10.361 2.001 0.431 0.794 1.000 0.625 CB 0.988 9 residues pruned to eliminate duplicates I: 8 3.860 1.969 0.398 0.218 0.714 0.429 CB 1.032 J: 8 10.177 2.055 0.354 0.615 1.000 0.429 CB 1.239 K: 6 3.805 1.919 -0.098 0.604 0.800 0.600 CB 1.113 L: 8 13.298 2.092 0.533 0.827 0.857 0.857 CB 1.378 8 residues pruned to eliminate duplicates M: 9 10.724 1.887 0.620 0.494 1.000 0.500 N 1.248 7 residues pruned to eliminate duplicates N: 7 4.350 1.475 0.753 0.575 0.500 0.333 O 1.278 O: 7 12.770 2.210 0.293 0.839 0.833 0.833 O 1.636 7 residues pruned to eliminate duplicates P: 6 12.135 1.916 0.430 0.868 1.000 0.800 CB 1.447 6 residues pruned to eliminate duplicates Q: 15 11.587 1.765 0.160 0.750 0.929 0.714 CB 1.303 10 residues pruned to eliminate duplicates R: 14 14.860 1.792 0.364 0.752 1.000 0.846 CB 1.346 14 residues pruned to eliminate duplicates S: 7 10.347 1.728 0.972 0.693 1.000 0.500 CB 1.039 7 residues pruned to eliminate duplicates T: 7 3.029 1.683 0.043 0.664 0.667 0.500 O 0.909 U: 7 8.684 1.823 0.339 0.487 1.000 0.500 CB 1.471 V: 8 3.213 1.503 0.325 0.368 0.714 0.571 N 0.984 W: 8 8.950 1.955 0.499 0.697 0.857 0.429 CB 1.125 8 residues pruned to eliminate duplicates X: 8 4.985 1.768 0.385 0.575 0.714 0.429 CB 1.003 Y: 9 10.518 1.938 0.145 0.644 1.000 0.625 N 1.465 8 residues pruned to eliminate duplicates Z: 7 8.583 1.913 0.720 0.599 0.833 0.667 N 1.163 7 residues pruned to eliminate duplicates Z: 9 4.563 1.563 0.632 0.340 0.875 0.625 CB 0.860 Z: 6 2.195 1.118 1.069 0.335 0.600 0.400 CB 0.847 Z: 8 3.444 1.973 0.530 0.247 0.714 0.286 CB 0.808 8 residues pruned to eliminate duplicates Z: 7 6.855 1.730 0.329 0.656 0.833 0.500 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 4.655 1.553 0.544 0.475 0.800 0.800 CB 1.113 Z: 6 7.188 1.774 0.021 0.791 1.000 0.800 C 1.375 Z: 7 4.001 1.737 0.573 0.719 0.667 0.667 N 0.736 Z: 6 3.454 1.877 0.208 0.477 0.600 0.600 N 1.162 Z: 12 7.616 1.880 0.165 0.456 0.818 0.545 N 1.341 5 residues pruned to eliminate duplicates Z: 7 6.168 1.682 0.598 0.639 0.833 0.500 CB 0.987 Z: 6 5.551 1.543 0.393 0.783 0.800 0.600 CB 1.125 Z: 9 4.559 1.686 0.316 0.290 0.750 0.500 CB 1.226 Z: 8 6.184 1.739 0.222 0.596 1.000 0.571 CB 1.004 Z: 12 7.117 1.680 0.167 0.780 1.000 0.636 CB 0.855 Z: 7 9.825 2.106 0.298 0.723 0.833 0.833 CB 1.439 Z: 6 5.347 1.790 0.272 0.564 0.800 0.200 N 1.234 Z: 12 11.122 1.807 0.386 0.755 1.000 0.545 CB 1.067 6 residues pruned to eliminate duplicates Z: 8 4.416 1.845 0.079 0.624 0.714 0.429 CB 1.044 Z: 7 6.932 2.033 -0.020 0.830 1.000 0.833 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 3.400 1.771 0.479 0.572 0.500 0.500 CB 0.988 Z: 8 11.811 1.779 0.493 0.714 1.000 0.571 O 1.385 8 residues pruned to eliminate duplicates Z: 11 5.083 1.590 0.252 0.466 0.700 0.400 CB 1.194 Z: 15 7.133 1.600 0.368 0.495 0.714 0.571 CB 1.226 17 residues pruned to eliminate duplicates Z: 6 7.127 1.879 0.345 0.654 0.800 0.600 CB 1.366 Z: 8 3.239 1.855 0.212 0.345 0.714 0.429 CB 0.902 Z: 8 9.824 1.934 0.302 0.722 0.857 0.286 N 1.408 7 residues pruned to eliminate duplicates Z: 8 8.244 2.159 0.148 0.540 0.714 0.571 O 1.692 8 residues pruned to eliminate duplicates Z: 6 3.584 1.360 0.500 0.431 0.800 0.400 N 1.055 Z: 9 10.804 2.051 0.280 0.742 0.875 0.750 CB 1.339 9 residues pruned to eliminate duplicates Z: 17 5.419 1.597 0.235 0.332 0.688 0.250 CB 1.201 Z: 11 5.770 1.806 0.243 0.370 0.700 0.300 CB 1.335 Z: 9 8.046 1.980 0.066 0.529 1.000 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 2.347 1.524 1.078 0.083 0.500 0.500 CB 1.037 Z: 7 2.661 1.587 0.500 0.244 0.500 0.500 O 1.227 Z: 6 10.190 1.934 0.574 0.850 1.000 1.000 CB 1.109 5 residues pruned to eliminate duplicates Z: 6 2.551 1.617 0.388 0.272 0.600 0.400 CB 1.097 Z: 8 6.683 1.917 0.341 0.481 0.857 0.429 CB 1.169 14 residues pruned to eliminate duplicates Z: 7 6.587 1.582 0.406 0.664 1.000 0.500 CB 1.039 Z: 8 9.912 1.874 0.347 0.646 1.000 0.429 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 2.064 1.539 0.406 0.278 0.600 0.400 CB 0.914 Z: 6 2.519 1.419 0.526 0.395 0.600 0.400 N 0.969 Z: 7 10.420 2.089 0.295 0.618 1.000 0.833 N 1.407 13 residues pruned to eliminate duplicates Z: 10 10.580 1.788 0.416 0.902 1.000 0.889 CB 0.994 12 residues pruned to eliminate duplicates Z: 6 4.943 1.588 0.470 0.332 0.800 0.400 N 1.423 Z: 7 4.455 1.526 0.738 0.282 0.833 0.333 N 1.053 Z: 7 5.532 1.744 0.407 0.370 0.667 0.667 N 1.586 Z: 7 3.593 1.781 0.275 0.702 0.833 0.667 CB 0.645 7 residues pruned to eliminate duplicates 6 1.687 1.179 0.092 0.467 0.800 0.400 N 0.758 ? Z: 6 5.631 1.265 1.006 0.847 0.800 0.800 O 0.921 Z: 7 9.660 1.806 0.508 0.817 0.833 0.833 CA 1.319 7 residues pruned to eliminate duplicates Z: 6 2.356 1.482 0.232 0.437 0.600 0.400 O 1.026 Z: 8 4.992 1.683 0.257 0.280 0.857 0.571 CB 1.335 8 residues pruned to eliminate duplicates Z: 6 3.260 1.623 -0.210 0.563 1.000 0.800 N 1.069 Z: 6 3.410 1.461 -0.114 0.447 1.000 0.600 O 1.244 Z: 10 6.051 1.512 0.622 0.365 0.778 0.222 O 1.223 9 1.438 1.344 -0.030 0.275 0.625 0.250 CB 0.805 ? Z: 7 4.478 1.598 0.362 0.650 0.833 0.667 N 0.877 Z: 9 4.850 1.626 0.368 0.500 0.625 0.375 O 1.234 7 residues pruned to eliminate duplicates Z: 11 9.416 2.014 0.122 0.610 0.900 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 6 3.915 1.467 0.398 0.846 1.000 0.800 CB 0.634 Z: 7 4.682 1.850 0.389 0.296 0.667 0.667 N 1.402 Z: 6 3.850 1.330 0.469 0.630 0.800 0.400 N 0.975 Z: 7 5.231 1.739 0.366 0.813 0.833 0.500 CB 0.822 7 residues pruned to eliminate duplicates Z: 13 16.077 1.848 0.455 0.809 1.000 0.667 CB 1.318 13 residues pruned to eliminate duplicates Z: 8 7.990 1.385 0.758 0.802 1.000 0.714 O 0.953 Z: 7 5.518 1.659 0.151 0.417 0.833 0.500 N 1.543 Z: 7 6.342 1.678 0.422 0.487 1.000 0.500 N 1.099 Z: 8 7.279 1.653 0.208 0.835 1.000 0.857 CB 1.033 8 residues pruned to eliminate duplicates Z: 8 8.115 1.720 0.302 0.687 1.000 0.714 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 7.371 1.653 0.926 0.557 0.833 0.667 O 1.073 4 residues pruned to eliminate duplicates Z: 6 3.229 1.391 0.837 0.276 1.000 0.400 CB 0.728 Z: 6 5.726 1.597 0.542 0.437 0.800 0.400 C 1.387 Z: 8 4.043 1.549 0.446 0.413 0.714 0.429 N 1.046 Z: 8 4.133 1.592 0.582 0.486 0.857 0.429 CB 0.734 Z: 6 2.697 1.344 0.527 0.396 0.600 0.400 N 1.093 7 1.396 1.299 0.165 0.253 0.500 0.333 C 1.001 ? Z: 7 2.433 1.315 0.127 0.333 0.833 0.333 N 0.965 Z: 7 3.500 1.746 -0.273 0.535 1.000 0.667 CB 1.089 Z: 6 5.036 1.641 0.448 0.673 1.000 0.600 CB 0.807 Z: 7 3.895 1.977 -0.021 0.393 0.667 0.500 N 1.380 7 residues pruned to eliminate duplicates Z: 9 4.354 1.333 0.178 0.590 0.750 0.500 CB 1.200 Z: 8 2.160 1.434 0.368 0.271 0.571 0.429 CB 0.945 Z: 8 3.303 1.315 0.598 0.439 0.714 0.143 O 0.885 Z: 7 3.114 1.450 0.261 0.359 0.667 0.333 CB 1.214 Z: 9 7.192 1.559 1.029 0.768 0.750 0.625 CB 0.845 9 residues pruned to eliminate duplicates Z: 6 4.445 1.409 0.608 0.482 0.800 0.600 N 1.117 Z: 7 2.217 1.399 0.174 0.420 0.667 0.333 N 0.898 Z: 10 4.135 1.564 0.262 0.343 0.667 0.333 CB 1.242 10 residues pruned to eliminate duplicates 7 1.880 1.709 -0.077 0.327 0.667 0.167 CB 0.882 ? Z: 6 3.178 1.373 0.901 0.338 0.800 0.600 CB 0.812 Z: 8 7.320 1.680 0.823 0.688 0.857 0.571 CB 0.887 9 residues pruned to eliminate duplicates Z: 7 5.838 1.833 0.486 0.508 0.833 0.333 CB 1.042 Z: 6 6.420 1.899 -0.005 0.480 1.000 0.600 CB 1.550 Z: 7 3.881 1.486 0.372 0.517 1.000 0.500 CB 0.764 Z: 7 2.535 1.557 0.012 0.335 0.833 0.333 O 0.945 Z: 12 7.765 1.721 0.107 0.497 1.000 0.545 N 1.233 12 residues pruned to eliminate duplicates Z: 7 2.581 1.344 0.355 0.344 0.833 0.667 CB 0.823 6 residues pruned to eliminate duplicates Z: 6 2.292 1.472 -0.005 0.293 0.800 0.400 N 1.102 Z: 10 8.346 1.747 0.353 0.596 1.000 0.556 CB 1.073 11 residues pruned to eliminate duplicates 6 1.281 1.275 0.014 0.570 0.800 0.600 CB 0.518 ? Z: 11 3.501 1.519 0.372 0.349 0.700 0.300 CB 0.894 Z: 12 10.378 1.960 0.378 0.440 0.818 0.545 CB 1.505 8 residues pruned to eliminate duplicates Z: 6 2.938 1.967 0.240 0.130 0.600 0.400 CB 1.425 Z: 7 2.101 1.379 0.453 0.228 0.667 0.333 N 0.882 8 1.250 1.485 0.363 0.300 0.429 0.143 CB 0.681 ? Z: 8 5.006 1.449 0.652 0.458 0.714 0.429 N 1.155 8 residues pruned to eliminate duplicates Z: 6 2.319 1.078 0.420 0.460 0.800 0.800 C 0.882 Z: 10 2.063 1.508 0.321 0.249 0.667 0.556 CB 0.691 6 1.940 1.411 0.157 0.342 0.800 0.600 CB 0.788 ? Z: 6 5.010 1.505 0.344 0.847 1.000 1.000 CB 0.822 Z: 14 15.816 1.903 0.439 0.708 1.000 0.538 CB 1.326 16 residues pruned to eliminate duplicates 6 1.844 1.164 0.562 0.291 0.800 0.600 N 0.717 ? 8 1.729 1.257 0.082 0.238 0.857 0.429 N 0.759 ? Z: 8 7.695 1.714 0.497 0.673 0.857 0.429 O 1.127 Z: 8 2.764 1.283 0.366 0.378 0.857 0.714 CB 0.792 6 1.270 1.404 0.005 0.100 0.600 0.400 N 1.119 ? 6 1.041 1.252 0.348 0.435 1.000 0.600 CB 0.295 ? Z: 8 6.872 1.473 0.619 0.498 1.000 0.857 CB 1.092 Z: 9 3.334 1.445 0.395 0.267 0.750 0.375 N 1.016 Z: 10 2.964 1.466 0.259 0.240 0.778 0.444 CB 0.930 Z: 8 2.192 1.692 0.377 0.201 0.571 0.429 CB 0.888 Z: 6 2.719 1.491 0.374 0.354 0.600 0.600 CB 1.158 2 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.215 1.639 0.586 0.338 0.833 0.333 CA 1.398 Z: 6 3.706 1.694 0.662 0.512 0.800 0.600 CB 0.727 Z: 6 3.214 1.606 0.269 0.293 0.800 0.600 N 1.112 Z: 15 8.719 1.584 0.348 0.536 0.857 0.429 CB 1.229 15 residues pruned to eliminate duplicates Z: 14 9.976 1.778 0.280 0.526 0.923 0.462 N 1.284 14 residues pruned to eliminate duplicates Z: 14 12.232 1.842 0.291 0.568 1.000 0.462 N 1.336 14 residues pruned to eliminate duplicates Z: 7 6.008 1.878 0.310 0.582 0.667 0.333 CB 1.382 7 residues pruned to eliminate duplicates Z: 8 2.983 1.905 0.044 0.392 0.571 0.143 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 8.343 1.987 0.235 0.553 0.750 0.625 N 1.521 9 residues pruned to eliminate duplicates Z: 11 7.383 1.832 0.001 0.592 0.900 0.500 N 1.296 11 residues pruned to eliminate duplicates Z: 18 9.931 1.633 0.182 0.558 1.000 0.588 CB 1.179 18 residues pruned to eliminate duplicates Z: 12 9.888 1.840 0.060 0.685 1.000 0.818 N 1.290 12 residues pruned to eliminate duplicates Z: 7 8.394 1.757 0.141 0.676 1.000 0.667 N 1.454 8 residues pruned to eliminate duplicates Z: 7 11.132 1.543 1.037 0.849 1.000 0.667 CB 1.072 Z: 6 9.851 1.543 1.091 0.807 1.000 0.800 O 1.044 6 residues pruned to eliminate duplicates Z: 6 6.812 1.376 0.741 0.838 1.000 0.600 O 0.951 6 residues pruned to eliminate duplicates Z: 7 5.294 1.567 0.205 0.616 1.000 0.333 N 1.026 7 residues pruned to eliminate duplicates Z: 6 8.149 1.966 0.141 0.486 1.000 0.800 N 1.648 Z: 7 4.642 1.636 0.091 0.471 0.833 0.667 N 1.312 7 residues pruned to eliminate duplicates Z: 6 3.746 1.466 0.098 0.731 0.800 0.600 O 1.057 6 residues pruned to eliminate duplicates Z: 10 4.768 1.747 0.267 0.337 0.889 0.444 CB 0.964 6 residues pruned to eliminate duplicates Z: 7 3.153 1.230 0.695 0.338 0.833 0.333 C 0.884 7 residues pruned to eliminate duplicates Z: 6 2.274 1.530 0.372 0.283 0.600 0.200 O 1.031 Z: 7 7.385 1.653 0.449 0.525 1.000 0.500 CB 1.228 4 residues pruned to eliminate duplicates Z: 9 5.867 1.504 0.472 0.663 0.875 0.750 CB 0.921 9 residues pruned to eliminate duplicates Z: 9 4.934 1.540 0.241 0.610 0.750 0.625 O 1.096 9 residues pruned to eliminate duplicates Z: 12 5.662 1.513 0.358 0.355 0.818 0.727 O 1.187 8 residues pruned to eliminate duplicates Z: 8 3.831 1.569 0.271 0.428 0.714 0.286 CB 1.096 8 residues pruned to eliminate duplicates Z: 19 10.342 1.845 0.219 0.435 0.833 0.556 CB 1.391 21 residues pruned to eliminate duplicates Z: 12 15.183 2.014 0.527 0.680 0.909 0.727 CB 1.388 13 residues pruned to eliminate duplicates Z: 12 15.494 1.922 0.389 0.845 1.000 0.909 CB 1.301 12 residues pruned to eliminate duplicates Z: 12 11.274 1.886 0.274 0.752 0.818 0.727 N 1.381 12 residues pruned to eliminate duplicates Z: 12 9.126 2.104 0.306 0.641 0.727 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 10 11.555 1.872 0.381 0.678 0.889 0.667 CB 1.423 10 residues pruned to eliminate duplicates Z: 10 18.592 2.130 0.668 0.773 1.000 0.667 CB 1.370 10 residues pruned to eliminate duplicates Z: 14 11.449 1.914 0.372 0.609 0.846 0.615 CB 1.288 15 residues pruned to eliminate duplicates Z: 11 11.972 2.052 0.078 0.835 0.900 0.900 CB 1.424 11 residues pruned to eliminate duplicates Z: 10 13.874 2.038 0.471 0.710 0.889 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 12 12.501 1.863 0.495 0.515 0.909 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 9 8.908 1.839 0.663 0.627 0.750 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 11 7.431 1.873 0.383 0.432 0.800 0.400 CB 1.216 11 residues pruned to eliminate duplicates Z: 10 8.375 1.926 0.410 0.444 0.889 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 11.931 2.049 0.629 0.529 0.875 0.875 CB 1.403 9 residues pruned to eliminate duplicates Z: 10 16.293 1.960 0.659 0.622 1.000 0.556 CB 1.488 10 residues pruned to eliminate duplicates Z: 10 11.985 1.917 0.701 0.587 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 11.791 2.010 0.596 0.670 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 13 4.120 1.593 0.229 0.316 0.917 0.500 CB 0.813 10 residues pruned to eliminate duplicates Z: 6 3.649 1.790 0.456 0.423 0.800 0.400 CB 0.848 6 residues pruned to eliminate duplicates Z: 8 4.376 1.747 0.247 0.303 1.000 0.286 CB 0.945 8 residues pruned to eliminate duplicates Z: 7 3.690 1.825 0.641 0.249 0.833 0.333 CB 0.806 7 residues pruned to eliminate duplicates Z: 8 3.290 1.762 0.417 0.243 1.000 0.429 CB 0.670 8 residues pruned to eliminate duplicates Z: 9 4.084 1.575 0.346 0.348 1.000 0.625 CB 0.803 12 residues pruned to eliminate duplicates Z: 9 11.664 1.463 0.909 0.798 1.000 0.625 O 1.138 Z: 8 11.713 1.423 0.933 0.761 1.000 0.857 O 1.277 8 residues pruned to eliminate duplicates Z: 7 6.948 1.491 0.568 0.670 1.000 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 7 3.541 1.390 0.451 0.636 0.833 0.667 N 0.757 6 residues pruned to eliminate duplicates Z: 8 17.730 2.093 0.613 0.774 1.000 0.571 CB 1.558 23 residues pruned to eliminate duplicates Z: 7 22.065 2.051 1.241 0.821 1.000 0.667 CB 1.483 8 residues pruned to eliminate duplicates Z: 8 14.508 1.880 0.990 0.770 1.000 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 7 10.576 2.142 0.835 0.620 0.667 0.500 N 1.471 7 residues pruned to eliminate duplicates Z: 7 6.891 1.614 0.838 0.598 0.833 0.500 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 8.270 1.911 0.532 0.750 0.667 0.500 CB 1.383 7 residues pruned to eliminate duplicates Z: 8 9.015 1.726 0.649 0.799 0.857 0.571 CB 1.075 11 residues pruned to eliminate duplicates Z: 8 8.324 1.839 0.414 0.702 0.714 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 10 9.142 1.751 0.466 0.671 0.778 0.556 CB 1.304 9 residues pruned to eliminate duplicates Z: 8 12.406 1.798 0.833 0.758 1.000 0.571 CB 1.130 9 residues pruned to eliminate duplicates Z: 10 8.852 1.806 0.476 0.664 0.778 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 9 6.786 1.967 0.144 0.501 0.750 0.250 CB 1.421 12 residues pruned to eliminate duplicates Z: 6 6.043 1.537 0.493 0.387 1.000 0.400 N 1.328 Z: 15 8.781 1.950 0.549 0.375 0.857 0.286 CB 1.036 21 residues pruned to eliminate duplicates Z: 21 9.783 1.859 0.237 0.457 0.700 0.350 CB 1.421 13 residues pruned to eliminate duplicates Z: 15 4.322 1.675 0.312 0.370 0.571 0.286 CB 1.057 15 residues pruned to eliminate duplicates Z: 11 3.186 1.720 0.313 0.280 0.400 0.200 CB 1.431 11 residues pruned to eliminate duplicates Z: 10 8.941 1.566 0.626 0.764 0.778 0.333 O 1.190 10 residues pruned to eliminate duplicates Z: 7 9.732 1.973 0.856 0.597 0.667 0.333 N 1.484 8 residues pruned to eliminate duplicates Z: 8 10.482 1.963 0.374 0.672 0.857 0.286 CB 1.463 16 residues pruned to eliminate duplicates Z: 6 6.116 1.837 0.567 0.583 1.000 0.600 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 10.559 1.700 0.747 0.677 1.000 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 8.460 1.920 0.868 0.739 1.000 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 7 6.446 1.819 0.605 0.729 0.833 0.833 CB 0.880 7 residues pruned to eliminate duplicates Z: 15 12.856 1.890 0.592 0.691 0.857 0.714 CB 1.118 15 residues pruned to eliminate duplicates Z: 15 11.308 1.884 0.567 0.668 0.929 0.786 CB 0.944 15 residues pruned to eliminate duplicates Z: 15 12.104 1.884 0.645 0.569 0.857 0.643 CB 1.138 15 residues pruned to eliminate duplicates Z: 18 12.614 1.817 0.620 0.630 0.882 0.647 CB 1.042 18 residues pruned to eliminate duplicates Z: 7 8.441 1.917 0.653 0.536 0.833 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 13 7.807 1.793 0.624 0.402 0.667 0.417 N 1.287 13 residues pruned to eliminate duplicates Z: 12 7.864 1.826 0.449 0.412 1.000 0.364 CB 0.983 12 residues pruned to eliminate duplicates Z: 10 6.955 1.640 0.655 0.499 0.889 0.333 CB 0.962 8 residues pruned to eliminate duplicates Z: 6 3.802 1.430 0.760 0.645 0.800 0.600 CB 0.738 Z: 12 7.620 1.872 0.627 0.631 0.636 0.545 CB 1.048 18 residues pruned to eliminate duplicates Z: 9 15.958 2.117 0.586 0.834 0.875 0.625 CB 1.440 12 residues pruned to eliminate duplicates Z: 8 15.754 2.095 0.540 0.691 1.000 0.429 O 1.549 8 residues pruned to eliminate duplicates Z: 10 7.181 2.049 0.095 0.530 0.778 0.000 CB 1.331 10 residues pruned to eliminate duplicates Z: 10 11.990 2.043 0.375 0.485 1.000 0.556 N 1.444 8 residues pruned to eliminate duplicates Z: 10 15.398 2.030 0.797 0.816 0.889 0.667 CB 1.203 10 residues pruned to eliminate duplicates Z: 10 14.098 1.964 0.489 0.853 0.889 0.778 CB 1.336 12 residues pruned to eliminate duplicates Z: 10 14.233 2.003 0.922 0.838 0.778 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 10 13.246 2.068 0.676 0.653 0.889 0.444 CB 1.243 10 residues pruned to eliminate duplicates Z: 7 4.079 1.874 0.588 0.204 0.667 0.167 CB 1.192 9 residues pruned to eliminate duplicates Z: 6 6.766 1.746 0.697 0.485 0.800 0.400 N 1.296 6 residues pruned to eliminate duplicates Z: 6 3.845 2.114 0.405 0.224 0.600 0.200 CB 1.332 6 residues pruned to eliminate duplicates Z: 8 3.193 1.828 0.416 0.217 0.714 0.286 CB 0.910 8 residues pruned to eliminate duplicates Z: 7 5.228 1.567 0.389 0.447 1.000 0.667 CB 1.036 Z: 7 7.390 1.615 0.251 0.757 1.000 0.833 CB 1.188 5 residues pruned to eliminate duplicates Z: 8 2.959 1.624 -0.089 0.625 0.857 0.714 CB 0.784 5 residues pruned to eliminate duplicates Z: 6 3.754 1.619 0.143 0.779 0.800 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 3.753 1.779 0.014 0.387 0.667 0.333 O 1.435 7 residues pruned to eliminate duplicates Z: 6 5.133 1.492 0.298 0.660 0.800 0.600 O 1.278 Z: 10 11.633 1.628 0.883 0.746 0.778 0.333 CB 1.305 6 residues pruned to eliminate duplicates Z: 8 11.949 1.804 0.771 0.688 0.857 0.286 N 1.388 8 residues pruned to eliminate duplicates Z: 9 8.611 1.870 0.451 0.532 0.750 0.375 N 1.450 9 residues pruned to eliminate duplicates Z: 8 3.870 1.931 0.346 0.300 0.571 0.286 N 1.231 8 residues pruned to eliminate duplicates Z: 8 4.240 1.811 0.183 0.324 0.714 0.286 CB 1.271 8 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 10 E: 7 F: 7 G: 6 H: 6 I: 14 J: 7 K: 7 L: 6 M: 23 N: 8 O: 10 P: 10 Q: 8 R: 20 S: 17 T: 9 U: 6 V: 12 W: 10 CC for partial structure against native data = 12.32 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.502, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3194 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 669 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 9.160 1.726 0.670 0.590 0.909 0.636 CB 0.967 B: 10 14.107 1.999 0.771 0.714 1.000 0.667 CB 1.094 C: 6 9.205 2.045 0.100 0.774 1.000 0.600 N 1.437 D: 11 14.395 1.944 0.643 0.806 1.000 0.700 CB 1.092 11 residues pruned to eliminate duplicates E: 6 3.372 2.014 -0.445 0.421 1.000 0.600 O 1.465 F: 13 16.367 1.908 0.614 0.704 0.917 0.667 CB 1.390 G: 9 11.479 1.541 0.911 0.718 0.875 0.375 N 1.293 H: 8 16.855 2.174 0.384 0.816 1.000 0.857 CB 1.608 8 residues pruned to eliminate duplicates I: 11 9.232 1.729 0.785 0.846 0.900 0.500 CB 0.781 J: 8 10.775 1.710 0.540 0.899 1.000 0.857 CB 1.105 17 residues pruned to eliminate duplicates K: 9 15.776 2.086 0.609 0.849 0.875 0.500 CB 1.407 L: 17 16.965 1.780 0.537 0.784 0.938 0.812 CB 1.288 10 residues pruned to eliminate duplicates 6 1.002 1.518 -0.082 0.262 0.600 0.200 CB 0.703 ? M: 6 8.921 1.966 0.431 0.771 0.800 0.600 N 1.395 N: 13 14.945 1.865 0.336 0.775 1.000 0.750 CB 1.358 13 residues pruned to eliminate duplicates O: 9 9.963 1.950 0.546 0.774 0.750 0.375 CB 1.223 9 residues pruned to eliminate duplicates P: 6 5.973 1.768 0.112 0.778 1.000 0.800 CB 1.064 Q: 7 13.803 2.052 0.386 0.634 1.000 0.500 CB 1.747 R: 10 11.556 2.199 0.056 0.788 0.889 0.778 CB 1.449 10 residues pruned to eliminate duplicates S: 7 7.091 1.763 0.465 0.842 1.000 0.833 CB 0.835 T: 6 3.781 1.891 0.591 0.337 0.600 0.400 CB 1.120 U: 10 5.252 1.817 0.122 0.423 0.889 0.556 CB 1.047 V: 6 4.974 1.569 0.394 0.593 0.800 0.600 N 1.163 W: 8 4.425 1.706 0.814 0.334 0.571 0.571 CB 1.134 X: 7 4.079 1.724 0.588 0.470 0.667 0.333 N 0.940 Y: 7 5.789 1.932 -0.038 0.819 1.000 0.833 CB 0.964 Z: 8 10.166 1.842 0.557 0.488 1.000 0.429 N 1.357 7 residues pruned to eliminate duplicates 7 1.563 1.557 -0.059 0.335 0.833 0.500 CB 0.626 ? Z: 7 11.199 1.965 0.940 0.635 0.833 0.500 CB 1.268 12 residues pruned to eliminate duplicates Z: 7 2.959 1.820 0.409 0.385 0.667 0.333 CB 0.799 Z: 9 8.293 1.792 0.226 0.620 0.875 0.750 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 4.859 2.072 0.079 0.607 0.800 0.400 CB 1.099 Z: 12 11.088 1.910 0.182 0.803 0.909 0.909 CB 1.251 12 residues pruned to eliminate duplicates Z: 7 7.211 1.869 0.582 0.830 1.000 0.833 CB 0.749 Z: 6 8.040 1.651 0.579 0.567 1.000 0.400 CB 1.293 Z: 13 6.665 1.731 0.364 0.440 0.833 0.417 CB 1.040 10 residues pruned to eliminate duplicates Z: 8 2.836 2.025 0.454 0.071 0.429 0.143 CB 1.487 Z: 12 10.184 1.829 0.428 0.846 0.909 0.636 CB 0.961 Z: 8 4.716 1.708 -0.374 0.815 1.000 0.714 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 2.729 1.369 0.542 0.228 0.667 0.500 CB 1.087 Z: 7 3.423 1.658 0.662 0.433 0.667 0.500 CB 0.815 Z: 8 9.715 1.751 0.794 0.718 1.000 0.429 CB 0.960 8 residues pruned to eliminate duplicates 8 1.474 1.361 0.039 0.288 0.714 0.429 CB 0.700 ? 7 1.959 1.703 -0.079 0.284 0.667 0.333 CB 0.975 ? Z: 6 8.682 1.982 0.515 0.872 1.000 0.800 CB 0.942 6 residues pruned to eliminate duplicates Z: 12 10.811 1.817 0.262 0.570 1.000 0.545 CB 1.328 Z: 9 6.678 1.676 0.413 0.751 0.875 0.625 CB 0.911 7 residues pruned to eliminate duplicates Z: 11 16.610 1.967 0.609 0.762 0.900 0.800 CB 1.461 11 residues pruned to eliminate duplicates Z: 11 8.111 1.861 0.249 0.855 1.000 0.700 CB 0.815 11 residues pruned to eliminate duplicates Z: 11 9.329 1.926 0.217 0.546 0.900 0.500 CB 1.337 7 residues pruned to eliminate duplicates Z: 7 4.676 1.549 0.608 0.620 0.667 0.500 N 1.027 6 residues pruned to eliminate duplicates Z: 6 4.636 1.739 0.214 0.459 0.800 0.400 N 1.280 6 residues pruned to eliminate duplicates Z: 7 4.262 2.166 0.208 0.649 0.667 0.500 CB 0.868 7 residues pruned to eliminate duplicates Z: 7 2.385 1.533 0.450 0.246 0.667 0.500 CB 0.881 Z: 12 9.452 1.881 0.444 0.546 0.909 0.545 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 12.407 1.979 0.294 0.694 1.000 0.500 CB 1.657 12 residues pruned to eliminate duplicates Z: 8 6.838 1.818 0.365 0.684 0.857 0.571 CB 1.026 Z: 8 2.815 1.883 0.069 0.301 0.571 0.429 CB 1.155 Z: 9 4.308 1.875 0.094 0.446 0.875 0.625 CB 0.896 Z: 11 13.354 2.011 0.245 0.883 0.900 0.900 CB 1.355 11 residues pruned to eliminate duplicates Z: 6 2.409 1.602 0.481 0.288 0.600 0.400 N 0.960 Z: 9 4.992 1.669 0.326 0.401 0.750 0.625 CB 1.180 Z: 8 2.803 1.560 0.724 0.431 0.857 0.571 CB 0.493 Z: 6 4.637 1.593 0.229 0.554 1.000 0.600 N 1.005 Z: 10 4.731 1.776 0.254 0.555 0.889 0.444 CB 0.755 10 residues pruned to eliminate duplicates Z: 6 5.377 1.192 1.299 0.587 0.800 0.400 O 1.009 Z: 7 4.810 1.718 0.305 0.860 1.000 0.667 CB 0.644 7 residues pruned to eliminate duplicates Z: 7 2.848 1.622 0.066 0.513 0.667 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 6 5.481 1.789 0.284 0.631 0.800 0.600 CB 1.179 Z: 7 5.260 1.698 0.520 0.543 0.667 0.500 O 1.197 Z: 13 7.577 1.902 0.305 0.509 0.750 0.667 CB 1.164 13 residues pruned to eliminate duplicates Z: 8 4.727 1.657 0.543 0.204 0.857 0.286 O 1.158 Z: 9 3.440 1.474 0.328 0.369 0.750 0.375 N 0.954 Z: 6 8.022 1.837 0.395 0.520 1.000 0.200 CB 1.372 Z: 11 7.516 1.791 0.459 0.462 0.800 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 12 4.372 1.592 0.614 0.134 0.636 0.273 O 1.273 13 residues pruned to eliminate duplicates Z: 6 3.293 1.783 0.121 0.371 0.600 0.400 CB 1.409 6 residues pruned to eliminate duplicates Z: 6 3.919 1.348 0.301 0.759 1.000 0.800 CB 0.794 Z: 6 2.904 1.458 0.044 0.564 0.800 0.800 CB 1.002 Z: 8 4.295 1.616 0.142 0.494 0.714 0.571 N 1.238 7 residues pruned to eliminate duplicates Z: 6 5.204 1.685 0.178 0.659 1.000 0.400 CB 1.012 Z: 6 3.178 2.032 -0.076 0.274 1.000 0.400 CB 0.977 Z: 7 3.430 1.918 0.123 0.349 0.833 0.667 CB 0.919 Z: 7 2.295 1.268 0.303 0.247 0.833 0.333 CB 0.911 Z: 10 4.102 1.574 0.593 0.420 0.556 0.333 CB 1.067 Z: 9 4.715 1.628 0.257 0.360 0.875 0.500 CB 1.083 Z: 11 3.510 1.459 0.105 0.363 0.800 0.400 N 0.998 Z: 11 3.640 1.699 0.106 0.201 0.700 0.300 CB 1.247 11 residues pruned to eliminate duplicates Z: 7 5.222 1.542 0.513 0.661 0.833 0.500 CB 0.945 Z: 8 4.965 1.564 0.737 0.374 0.714 0.286 N 1.106 Z: 16 4.346 1.550 0.258 0.306 0.667 0.267 CB 1.072 Z: 7 5.883 1.524 0.492 0.577 1.000 0.500 CB 0.981 6 residues pruned to eliminate duplicates Z: 6 5.292 1.722 0.327 0.475 0.800 0.800 CB 1.328 Z: 12 2.937 1.586 -0.006 0.283 0.727 0.455 CB 0.986 Z: 8 2.226 1.429 0.381 0.245 0.571 0.429 O 1.001 Z: 7 6.478 1.765 0.397 0.850 1.000 0.833 CB 0.794 7 residues pruned to eliminate duplicates Z: 12 4.157 1.550 0.611 0.255 0.636 0.273 CB 1.045 Z: 10 3.085 1.559 0.301 0.293 0.778 0.667 CB 0.822 Z: 6 3.859 1.720 0.557 0.293 0.800 0.400 CB 1.015 Z: 6 3.486 1.491 0.175 0.459 0.800 0.600 CB 1.160 Z: 22 7.405 1.717 0.339 0.459 0.714 0.286 CB 1.026 22 residues pruned to eliminate duplicates Z: 17 9.176 1.780 0.438 0.612 0.875 0.500 CB 0.921 11 residues pruned to eliminate duplicates Z: 9 5.498 1.866 0.217 0.242 0.875 0.375 CB 1.318 6 residues pruned to eliminate duplicates 8 1.638 1.551 0.247 0.315 0.571 0.429 CB 0.688 ? Z: 6 3.959 1.473 0.375 0.625 0.800 0.600 CB 0.971 8 1.847 1.323 0.390 0.228 0.571 0.429 CB 0.913 ? Z: 7 2.154 1.584 0.321 0.260 0.667 0.333 CB 0.829 7 residues pruned to eliminate duplicates Z: 7 4.208 1.444 0.375 0.282 1.000 0.833 CB 1.107 Z: 6 4.871 1.840 0.550 0.473 0.600 0.400 CB 1.308 2 residues pruned to eliminate duplicates Z: 10 7.005 1.630 0.379 0.739 1.000 0.778 CB 0.839 9 residues pruned to eliminate duplicates Z: 8 11.407 1.629 0.500 0.816 1.000 0.857 N 1.341 8 residues pruned to eliminate duplicates Z: 8 3.787 1.418 0.406 0.654 0.714 0.714 CB 0.871 8 residues pruned to eliminate duplicates Z: 6 3.851 1.535 0.288 0.409 0.800 0.400 N 1.198 6 1.950 1.212 0.349 0.299 0.800 0.800 N 0.835 ? 6 1.884 1.341 0.391 0.291 0.800 0.400 CB 0.714 ? 6 1.639 1.390 0.067 0.301 0.800 0.600 CB 0.771 ? Z: 6 5.664 1.454 0.824 0.764 0.800 0.800 CB 0.944 Z: 8 3.783 1.386 0.170 0.666 0.857 0.571 CB 0.883 Z: 7 4.918 1.481 0.775 0.468 0.667 0.333 CB 1.184 Z: 10 12.101 1.702 0.529 0.817 1.000 0.889 CB 1.177 10 residues pruned to eliminate duplicates Z: 8 4.097 1.619 0.518 0.293 0.714 0.571 N 1.113 8 residues pruned to eliminate duplicates Z: 10 2.537 1.487 0.352 0.300 0.667 0.556 CB 0.789 9 residues pruned to eliminate duplicates Z: 11 4.653 1.589 0.278 0.419 0.800 0.200 N 0.985 11 residues pruned to eliminate duplicates Z: 7 6.386 1.779 0.815 0.784 0.500 0.333 O 1.257 7 1.888 1.349 0.370 0.383 0.667 0.333 CB 0.709 ? 6 1.969 1.356 0.262 0.416 0.600 0.400 CB 0.936 ? Z: 10 4.138 1.667 0.584 0.248 0.667 0.333 CB 1.048 11 residues pruned to eliminate duplicates Z: 7 4.065 1.612 0.306 0.400 0.833 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 3.077 1.463 0.456 0.319 0.800 0.400 CB 0.985 Z: 7 3.503 1.609 0.126 0.400 0.667 0.667 CB 1.317 Z: 6 3.884 1.445 0.385 0.437 1.000 0.400 CB 0.926 Z: 9 2.395 1.385 0.447 0.438 0.875 0.625 CB 0.515 7 residues pruned to eliminate duplicates 6 1.829 1.332 0.230 0.373 0.600 0.400 CB 0.954 ? Z: 7 3.077 1.974 0.597 0.396 0.500 0.333 CB 0.890 Z: 10 2.332 1.207 0.046 0.263 0.889 0.222 CB 0.908 6 1.578 1.415 0.848 0.123 0.600 0.200 N 0.722 ? Z: 6 6.887 1.631 0.822 0.349 1.000 0.400 C 1.221 Z: 9 13.418 2.041 0.270 0.891 1.000 1.000 CB 1.316 9 residues pruned to eliminate duplicates 7 1.746 1.327 0.850 0.523 0.667 0.333 CB 0.426 ? Z: 7 4.237 1.600 0.138 0.528 0.833 0.500 N 1.109 Using tripeptides from previous cycle as seeds Z: 6 2.334 1.541 0.416 0.348 0.600 0.400 N 0.940 6 residues pruned to eliminate duplicates Z: 12 5.333 1.735 0.068 0.469 0.727 0.545 N 1.232 12 residues pruned to eliminate duplicates Z: 9 5.972 1.841 0.208 0.600 0.875 0.500 CB 0.986 9 residues pruned to eliminate duplicates Z: 14 6.410 1.730 0.272 0.465 0.769 0.462 CB 1.089 14 residues pruned to eliminate duplicates Z: 8 3.985 1.397 0.730 0.378 0.857 0.286 CB 0.828 Z: 6 7.079 1.631 0.531 0.468 1.000 0.600 N 1.310 Z: 7 2.878 1.610 0.488 0.207 0.500 0.167 CB 1.387 4 residues pruned to eliminate duplicates Z: 13 8.062 1.739 0.251 0.437 0.833 0.667 CB 1.370 13 residues pruned to eliminate duplicates Z: 14 11.736 1.926 0.325 0.526 0.923 0.615 CB 1.347 14 residues pruned to eliminate duplicates Z: 13 9.751 1.945 0.155 0.563 0.917 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 14 12.002 1.898 0.254 0.537 1.000 0.538 CB 1.348 14 residues pruned to eliminate duplicates Z: 7 7.479 2.084 0.262 0.545 0.833 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 15 9.464 1.859 0.136 0.430 0.929 0.500 CB 1.387 15 residues pruned to eliminate duplicates Z: 14 9.882 1.917 0.101 0.478 0.923 0.538 CB 1.439 14 residues pruned to eliminate duplicates Z: 18 9.998 1.717 0.185 0.475 0.941 0.529 CB 1.298 18 residues pruned to eliminate duplicates Z: 6 3.139 1.288 0.241 0.382 1.000 0.200 CB 0.996 Z: 7 5.936 1.690 0.507 0.570 0.833 0.500 N 1.067 6 residues pruned to eliminate duplicates Z: 12 5.450 1.554 0.350 0.539 0.727 0.455 N 1.037 7 residues pruned to eliminate duplicates Z: 7 7.462 1.678 0.367 0.544 1.000 1.000 CB 1.272 Z: 7 7.083 1.382 0.605 0.835 1.000 0.500 N 0.976 5 residues pruned to eliminate duplicates Z: 6 16.122 1.717 1.210 0.839 1.000 0.600 O 1.418 7 residues pruned to eliminate duplicates Z: 6 12.751 1.691 1.184 0.761 1.000 0.600 O 1.224 6 residues pruned to eliminate duplicates Z: 8 8.714 1.867 0.418 0.440 1.000 0.429 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 7.470 1.561 0.494 0.534 0.875 0.625 CB 1.252 Z: 10 7.084 1.627 0.294 0.511 0.889 0.556 N 1.249 9 residues pruned to eliminate duplicates Z: 9 7.666 1.600 0.307 0.600 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 9 4.991 1.861 0.132 0.257 0.750 0.500 CB 1.475 9 residues pruned to eliminate duplicates Z: 11 5.311 1.849 0.155 0.270 0.800 0.500 CB 1.276 11 residues pruned to eliminate duplicates Z: 13 5.007 1.788 0.350 0.199 0.667 0.417 CB 1.285 13 residues pruned to eliminate duplicates Z: 21 12.808 2.014 0.438 0.515 0.750 0.600 CB 1.299 23 residues pruned to eliminate duplicates Z: 18 15.478 1.913 0.451 0.628 0.941 0.647 CB 1.274 18 residues pruned to eliminate duplicates Z: 12 17.507 1.996 0.333 0.818 1.000 1.000 CB 1.505 12 residues pruned to eliminate duplicates Z: 22 12.990 1.976 0.261 0.434 0.857 0.476 CB 1.420 22 residues pruned to eliminate duplicates Z: 15 14.899 2.066 0.552 0.602 0.857 0.500 CB 1.315 15 residues pruned to eliminate duplicates Z: 21 14.023 2.029 0.481 0.450 0.750 0.400 CB 1.465 21 residues pruned to eliminate duplicates Z: 12 16.474 2.036 0.348 0.804 1.000 0.818 CB 1.388 12 residues pruned to eliminate duplicates Z: 25 9.889 1.888 0.272 0.407 0.750 0.542 CB 1.236 25 residues pruned to eliminate duplicates Z: 17 11.206 1.979 0.569 0.509 0.750 0.562 CB 1.192 17 residues pruned to eliminate duplicates Z: 19 12.650 1.971 0.213 0.531 0.944 0.611 CB 1.281 19 residues pruned to eliminate duplicates Z: 12 9.523 1.781 0.698 0.537 0.818 0.636 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 14.046 2.009 0.896 0.657 1.000 0.714 CB 1.205 8 residues pruned to eliminate duplicates Z: 8 12.743 2.235 0.640 0.555 0.857 0.714 CB 1.453 10 residues pruned to eliminate duplicates Z: 11 10.953 1.435 0.852 0.748 0.900 0.600 N 1.160 11 residues pruned to eliminate duplicates Z: 9 8.591 1.960 0.619 0.563 0.750 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 11 13.160 1.807 0.769 0.608 1.000 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 12 4.535 1.576 0.287 0.324 0.909 0.545 CB 0.900 6 residues pruned to eliminate duplicates Z: 6 8.137 1.914 0.413 0.325 1.000 0.800 CB 1.631 9 residues pruned to eliminate duplicates Z: 8 7.991 1.500 0.843 0.624 0.857 0.571 N 1.134 7 residues pruned to eliminate duplicates Z: 7 11.643 1.630 0.710 0.762 1.000 0.667 N 1.351 Z: 8 13.093 1.688 0.661 0.827 1.000 0.571 N 1.330 15 residues pruned to eliminate duplicates Z: 8 13.577 1.729 0.871 0.787 1.000 0.714 N 1.232 8 residues pruned to eliminate duplicates Z: 8 13.753 1.696 0.868 0.724 1.000 0.714 N 1.340 8 residues pruned to eliminate duplicates Z: 8 10.163 1.692 0.918 0.749 0.857 0.429 N 1.106 8 residues pruned to eliminate duplicates Z: 6 7.040 1.578 0.520 0.597 1.000 0.800 CB 1.197 5 residues pruned to eliminate duplicates Z: 8 15.366 2.023 0.528 0.799 0.857 0.571 N 1.688 7 residues pruned to eliminate duplicates Z: 8 23.117 1.983 0.977 0.854 1.000 0.571 N 1.646 8 residues pruned to eliminate duplicates Z: 8 25.264 2.191 1.047 0.762 1.000 0.571 CB 1.688 7 residues pruned to eliminate duplicates Z: 11 10.164 1.749 0.563 0.656 0.900 0.500 N 1.130 11 residues pruned to eliminate duplicates Z: 8 14.761 2.080 0.690 0.600 0.857 0.429 O 1.683 8 residues pruned to eliminate duplicates Z: 10 12.378 1.978 0.863 0.547 0.889 0.444 CB 1.203 10 residues pruned to eliminate duplicates Z: 11 6.006 1.948 0.302 0.372 0.600 0.300 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 5.912 1.848 0.274 0.442 0.750 0.375 CB 1.257 9 residues pruned to eliminate duplicates Z: 14 7.504 1.981 0.427 0.303 0.692 0.154 CB 1.324 18 residues pruned to eliminate duplicates Z: 8 8.462 1.874 0.365 0.472 0.857 0.429 CA 1.500 11 residues pruned to eliminate duplicates Z: 8 5.213 1.772 0.014 0.503 0.714 0.286 CB 1.531 8 residues pruned to eliminate duplicates Z: 6 3.080 2.075 0.217 0.420 0.400 0.200 N 1.482 6 residues pruned to eliminate duplicates Z: 22 7.910 1.787 0.522 0.217 0.619 0.238 CB 1.431 14 residues pruned to eliminate duplicates Z: 6 3.538 1.810 0.450 0.220 0.600 0.400 CB 1.397 6 residues pruned to eliminate duplicates Z: 13 7.504 1.910 0.357 0.360 0.667 0.167 CB 1.457 21 residues pruned to eliminate duplicates Z: 6 4.579 1.836 0.018 0.359 1.000 0.200 CB 1.275 6 residues pruned to eliminate duplicates Z: 18 12.080 2.084 0.158 0.537 0.765 0.294 CB 1.530 18 residues pruned to eliminate duplicates Z: 17 6.867 1.849 0.219 0.389 0.750 0.250 CB 1.142 17 residues pruned to eliminate duplicates Z: 9 8.154 1.744 0.551 0.659 0.625 0.125 O 1.471 9 residues pruned to eliminate duplicates Z: 8 7.409 1.570 0.939 0.374 0.857 0.286 N 1.228 Z: 6 6.147 1.392 0.811 0.672 1.000 0.600 N 0.930 6 residues pruned to eliminate duplicates Z: 7 2.578 1.597 1.180 0.300 0.500 0.167 N 0.756 7 residues pruned to eliminate duplicates Z: 15 14.186 1.905 0.732 0.499 0.857 0.429 CB 1.342 16 residues pruned to eliminate duplicates Z: 14 15.702 1.761 0.887 0.618 0.923 0.385 N 1.270 14 residues pruned to eliminate duplicates Z: 16 14.876 1.962 0.705 0.651 0.800 0.533 CB 1.247 16 residues pruned to eliminate duplicates Z: 16 16.957 1.938 0.495 0.627 0.933 0.533 CB 1.436 16 residues pruned to eliminate duplicates Z: 11 12.030 1.856 0.362 0.533 1.000 0.600 CB 1.457 11 residues pruned to eliminate duplicates Z: 15 12.121 1.788 0.613 0.335 0.929 0.429 CB 1.449 18 residues pruned to eliminate duplicates Z: 8 7.139 1.873 0.655 0.703 0.714 0.429 N 1.013 8 residues pruned to eliminate duplicates Z: 8 5.671 1.817 1.063 0.312 0.714 0.429 CB 0.986 8 residues pruned to eliminate duplicates Z: 11 11.266 1.912 0.782 0.464 0.800 0.300 CB 1.356 11 residues pruned to eliminate duplicates Z: 10 12.652 1.917 0.894 0.500 0.889 0.444 CB 1.307 10 residues pruned to eliminate duplicates Z: 15 16.371 1.856 0.757 0.602 0.929 0.500 CB 1.311 14 residues pruned to eliminate duplicates Z: 16 17.096 1.753 0.951 0.703 1.000 0.600 CB 1.073 15 residues pruned to eliminate duplicates Z: 19 14.130 1.729 0.443 0.643 0.889 0.444 CB 1.313 18 residues pruned to eliminate duplicates Z: 12 12.179 1.909 0.796 0.691 0.727 0.545 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 9.362 2.235 0.381 0.501 0.714 0.286 CB 1.602 8 residues pruned to eliminate duplicates Z: 8 13.892 2.171 0.478 0.616 1.000 0.571 N 1.467 20 residues pruned to eliminate duplicates Z: 8 8.641 2.189 0.612 0.401 0.571 0.429 CB 1.798 8 residues pruned to eliminate duplicates Z: 10 11.642 1.984 0.523 0.681 0.889 0.444 CB 1.224 18 residues pruned to eliminate duplicates Z: 9 18.078 2.089 0.587 0.854 1.000 0.750 CB 1.425 12 residues pruned to eliminate duplicates Z: 11 10.841 1.908 0.429 0.798 0.800 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 7 4.798 1.539 0.225 0.488 1.000 0.667 CB 1.052 Z: 7 3.025 1.587 0.223 0.369 0.667 0.333 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 4.430 1.569 0.360 0.452 1.000 0.571 N 0.825 18 residues pruned to eliminate duplicates Z: 7 8.707 1.775 0.075 0.802 1.000 0.833 CB 1.430 12 residues pruned to eliminate duplicates Z: 8 7.869 1.669 0.144 0.839 1.000 0.857 O 1.163 8 residues pruned to eliminate duplicates Z: 7 5.691 1.657 0.021 0.757 1.000 1.000 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 3.729 1.508 -0.046 0.648 1.000 0.800 N 1.010 6 residues pruned to eliminate duplicates Z: 7 5.713 1.822 0.471 0.437 0.667 0.333 N 1.392 Z: 9 7.579 1.801 0.668 0.286 0.750 0.125 CB 1.513 16 residues pruned to eliminate duplicates Z: 7 5.977 1.779 0.266 0.398 0.833 0.333 CA 1.448 Z: 6 5.150 1.934 0.549 0.552 0.600 0.200 CB 1.218 6 residues pruned to eliminate duplicates Z: 8 8.540 1.855 0.527 0.638 0.714 0.571 N 1.402 8 residues pruned to eliminate duplicates Z: 6 2.383 1.733 0.897 0.341 0.600 0.200 N 0.642 10 residues pruned to eliminate duplicates 245 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 7 F: 6 G: 6 H: 6 I: 6 J: 8 K: 13 L: 15 M: 8 N: 8 O: 21 P: 10 Q: 9 R: 9 S: 9 T: 23 U: 17 V: 11 W: 7 X: 10 Y: 10 CC for partial structure against native data = 12.30 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.501, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3165 peaks > 0.5 sigma used to seed fragment search Space for about 1284 unique residues taking solvent into account 653 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.764 1.795 0.284 0.808 0.875 0.750 CB 1.308 B: 18 15.273 1.860 0.649 0.669 0.882 0.529 CB 1.171 C: 10 14.704 1.951 0.469 0.788 1.000 0.889 CB 1.328 D: 6 3.644 1.590 1.166 0.267 0.800 0.400 CB 0.771 E: 9 4.954 1.624 0.465 0.368 0.750 0.375 N 1.131 F: 12 4.098 1.611 0.380 0.286 0.636 0.364 N 1.111 G: 6 6.968 1.808 0.908 0.604 0.800 0.800 CB 1.023 H: 7 13.650 1.844 1.055 0.879 0.833 0.667 CA 1.280 I: 10 13.536 1.911 0.516 0.812 1.000 0.778 CB 1.187 10 residues pruned to eliminate duplicates J: 7 10.128 1.796 0.611 0.807 0.833 0.500 CA 1.313 7 residues pruned to eliminate duplicates K: 12 13.193 1.906 0.617 0.602 0.909 0.364 CB 1.288 13 residues pruned to eliminate duplicates L: 13 15.183 1.796 0.277 0.901 1.000 0.917 CB 1.364 10 residues pruned to eliminate duplicates M: 9 4.488 1.874 0.215 0.477 0.750 0.625 CB 0.951 9 residues pruned to eliminate duplicates N: 7 3.298 1.720 0.936 0.351 0.667 0.500 CB 0.712 O: 11 6.486 2.012 -0.091 0.549 0.900 0.700 CB 1.187 P: 11 10.974 1.860 0.327 0.728 0.900 0.800 CB 1.273 11 residues pruned to eliminate duplicates Q: 8 7.460 1.609 0.310 0.761 0.857 0.714 N 1.237 R: 9 13.970 1.943 0.529 0.876 1.000 0.875 CB 1.208 S: 8 3.033 1.692 0.536 0.611 0.571 0.429 CB 0.695 T: 8 6.081 1.722 0.394 0.719 0.857 0.714 CB 0.917 U: 18 6.133 1.707 0.516 0.411 0.706 0.529 CB 0.894 6 residues pruned to eliminate duplicates V: 6 2.468 1.547 0.623 0.301 0.600 0.400 N 0.915 W: 9 14.858 1.923 0.554 0.748 0.875 0.500 CB 1.610 X: 8 5.106 1.719 0.334 0.636 0.714 0.429 N 1.037 Y: 8 7.536 2.105 0.123 0.568 0.857 0.571 CB 1.317 6 residues pruned to eliminate duplicates Z: 9 3.317 1.515 0.266 0.270 0.750 0.625 CB 1.058 Z: 7 8.424 1.554 0.638 0.631 1.000 0.500 CB 1.194 Z: 12 15.355 1.905 0.271 0.831 1.000 0.727 CB 1.436 12 residues pruned to eliminate duplicates Z: 7 3.057 1.486 0.350 0.392 0.833 0.500 CB 0.837 Z: 9 10.603 2.031 0.359 0.661 0.750 0.375 CB 1.560 Z: 15 13.676 1.642 0.544 0.813 1.000 0.571 N 1.098 15 residues pruned to eliminate duplicates Z: 12 12.681 1.876 0.221 0.790 1.000 0.818 CB 1.294 12 residues pruned to eliminate duplicates Z: 7 2.027 1.616 0.341 0.312 0.500 0.333 CB 0.941 Z: 9 6.843 1.810 0.246 0.873 0.875 0.875 CB 0.893 9 residues pruned to eliminate duplicates Z: 11 14.676 1.777 0.796 0.804 0.900 0.600 N 1.239 11 residues pruned to eliminate duplicates Z: 6 8.853 2.130 0.271 0.562 0.800 0.800 CB 1.721 Z: 7 3.498 1.839 -0.006 0.278 0.833 0.333 CB 1.205 Z: 6 6.660 1.807 0.165 0.807 1.000 0.800 CB 1.082 6 1.887 1.616 0.221 0.255 0.800 0.400 CB 0.708 ? Z: 8 2.237 1.428 0.592 0.162 0.571 0.429 N 0.983 Z: 12 21.423 1.842 0.763 0.849 1.000 0.909 CB 1.474 13 residues pruned to eliminate duplicates Z: 7 4.000 1.601 0.136 0.663 0.833 0.500 CB 0.927 Z: 6 4.830 1.581 0.425 0.542 1.000 0.800 CB 0.921 Z: 8 4.172 1.388 0.351 0.367 0.857 0.429 O 1.132 Z: 6 6.588 1.728 0.971 0.841 1.000 0.600 CB 0.645 Z: 7 6.328 1.599 0.384 0.607 0.833 0.500 C 1.265 Z: 9 7.175 1.686 0.279 0.644 0.875 0.375 O 1.175 Z: 6 4.359 1.527 0.630 0.507 0.800 0.600 O 0.973 Z: 6 7.152 1.880 0.350 0.667 0.800 0.400 CB 1.350 Z: 6 6.787 1.628 0.309 0.726 1.000 0.800 CB 1.162 Z: 9 4.712 1.770 0.579 0.309 0.750 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 7 6.164 1.555 0.619 0.670 0.833 0.667 CB 1.025 Z: 8 5.036 1.523 0.351 0.388 0.857 0.571 N 1.215 Z: 9 8.927 1.843 0.232 0.614 1.000 0.875 CB 1.248 9 residues pruned to eliminate duplicates Z: 6 2.316 1.470 0.359 0.327 0.800 0.400 CB 0.784 6 1.397 1.292 0.558 0.448 0.400 0.400 C 0.819 ? Z: 7 10.802 1.732 0.557 0.880 1.000 0.667 CA 1.185 16 residues pruned to eliminate duplicates Z: 7 3.478 1.212 1.204 0.594 0.833 0.333 N 0.583 Z: 9 11.750 1.614 0.494 0.834 1.000 1.000 N 1.291 7 residues pruned to eliminate duplicates Z: 8 3.139 1.526 0.177 0.217 0.714 0.429 CB 1.289 7 1.956 1.203 0.578 0.520 0.833 0.667 N 0.495 ? Z: 7 2.552 1.657 0.150 0.279 0.667 0.333 CB 1.052 Z: 7 3.632 1.654 0.336 0.246 0.833 0.833 CB 1.079 Z: 10 8.985 1.745 0.346 0.739 0.667 0.556 C 1.545 10 residues pruned to eliminate duplicates Z: 6 2.517 1.997 -0.047 0.143 1.000 0.400 CB 0.920 Z: 7 8.072 1.676 0.886 0.755 1.000 0.667 CB 0.831 8 residues pruned to eliminate duplicates Z: 13 13.879 1.922 0.979 0.618 0.833 0.417 CB 1.131 13 residues pruned to eliminate duplicates Z: 10 9.208 1.885 0.466 0.540 0.889 0.667 CB 1.202 9 residues pruned to eliminate duplicates 6 1.645 1.178 0.724 0.291 0.600 0.600 C 0.763 ? Z: 8 5.002 1.657 0.616 0.642 0.857 0.714 CB 0.721 Z: 7 5.037 1.503 0.516 0.705 0.833 0.833 O 0.899 6 1.513 1.371 0.052 0.100 1.000 0.400 CB 0.782 ? Z: 7 4.545 1.654 0.445 0.418 0.833 0.667 N 1.014 Z: 10 4.479 1.703 0.596 0.379 0.778 0.444 CB 0.803 10 residues pruned to eliminate duplicates Z: 9 2.523 1.354 0.199 0.233 0.750 0.500 CB 0.999 6 1.911 1.181 0.234 0.385 1.000 0.600 C 0.663 ? Z: 10 5.602 1.837 0.004 0.500 0.889 0.556 CB 1.139 Z: 6 5.100 1.348 0.791 0.593 0.800 0.400 CB 1.081 6 1.561 1.278 0.774 0.282 0.600 0.400 CB 0.657 ? Z: 6 4.291 1.502 0.932 0.395 0.800 0.400 N 0.924 Z: 7 6.206 1.526 0.351 0.583 1.000 0.500 N 1.135 Z: 8 7.635 2.037 0.242 0.562 0.714 0.571 CB 1.504 6 1.485 1.645 0.424 0.476 0.600 0.600 N 0.484 ? Z: 12 6.017 1.520 0.468 0.488 0.727 0.364 CB 1.131 Z: 7 4.243 1.530 0.321 0.346 0.833 0.333 N 1.215 Z: 7 2.819 1.521 0.700 0.358 0.500 0.500 CB 1.038 Z: 7 4.284 1.645 0.333 0.512 0.833 0.500 CB 0.945 7 1.241 1.398 0.729 0.259 0.333 0.333 N 0.828 ? Z: 10 9.921 1.852 0.602 0.832 0.889 0.667 N 0.941 10 residues pruned to eliminate duplicates Z: 11 9.538 1.764 0.096 0.894 0.900 0.700 CB 1.243 10 residues pruned to eliminate duplicates Z: 21 7.616 1.782 0.402 0.320 0.700 0.250 CB 1.187 Z: 7 2.433 1.364 0.073 0.523 0.833 0.333 O 0.796 Z: 9 3.956 1.470 0.025 0.548 0.750 0.250 N 1.181 Z: 6 5.315 1.664 0.976 0.497 0.600 0.400 CB 1.208 Z: 10 5.306 1.659 0.380 0.401 0.667 0.556 CB 1.287 7 residues pruned to eliminate duplicates Z: 8 3.876 1.468 0.030 0.662 0.857 0.571 N 0.973 Z: 7 2.149 1.465 0.570 0.242 0.667 0.667 N 0.771 Z: 10 4.954 1.811 0.164 0.231 0.778 0.333 O 1.378 Z: 15 15.179 1.872 0.586 0.728 0.929 0.643 CB 1.199 15 residues pruned to eliminate duplicates Z: 6 5.392 1.613 0.186 0.834 1.000 0.800 CB 0.945 7 1.938 1.583 0.259 0.368 0.667 0.500 CB 0.687 ? Z: 6 4.552 1.740 0.294 0.421 0.800 0.400 N 1.227 Z: 9 2.542 1.269 0.659 0.247 0.750 0.375 CB 0.762 Z: 15 3.914 1.411 0.527 0.205 0.643 0.500 CB 1.070 Z: 6 6.211 1.525 0.573 0.715 1.000 0.400 CB 0.953 Z: 18 7.885 1.807 0.216 0.427 0.941 0.471 CB 0.998 18 residues pruned to eliminate duplicates Z: 6 2.471 1.694 0.155 0.586 0.800 0.600 CB 0.650 Z: 8 4.157 1.522 0.400 0.224 0.857 0.143 CB 1.188 Z: 6 3.338 1.620 0.281 0.434 0.800 0.200 N 0.962 6 residues pruned to eliminate duplicates Z: 10 3.507 1.322 0.297 0.417 0.778 0.667 N 0.955 Z: 11 3.334 1.282 0.433 0.316 0.800 0.500 CB 0.879 Z: 7 2.695 1.298 0.115 0.439 0.833 0.667 O 0.971 Z: 11 4.950 1.720 0.179 0.242 0.800 0.500 CB 1.300 17 residues pruned to eliminate duplicates 7 1.806 1.428 0.386 0.297 0.667 0.333 CB 0.701 ? Z: 10 8.392 1.725 0.610 0.358 0.889 0.556 N 1.321 10 residues pruned to eliminate duplicates Z: 13 3.159 1.339 0.171 0.261 0.750 0.333 CB 1.019 Z: 6 3.647 1.391 0.670 0.604 0.800 0.400 CB 0.795 Z: 14 9.380 1.709 0.373 0.483 0.846 0.538 CB 1.333 Z: 7 2.425 1.327 0.135 0.237 0.833 0.667 CB 1.071 Z: 10 3.511 1.299 0.344 0.395 0.889 0.333 CB 0.842 Using tripeptides from previous cycle as seeds Z: 6 4.474 1.901 0.488 0.400 0.600 0.400 N 1.309 Z: 7 6.335 1.865 0.581 0.328 0.833 0.333 CB 1.271 6 residues pruned to eliminate duplicates Z: 6 6.726 1.923 0.740 0.405 0.800 0.000 N 1.242 6 residues pruned to eliminate duplicates Z: 6 4.534 1.774 0.162 0.591 0.800 0.600 N 1.128 6 residues pruned to eliminate duplicates Z: 6 5.298 1.662 0.172 0.653 1.000 0.800 N 1.055 6 residues pruned to eliminate duplicates 6 1.906 1.249 0.406 0.297 1.000 0.600 CB 0.609 ? Z: 6 2.134 1.381 0.666 0.298 0.800 0.400 N 0.650 Z: 7 2.253 1.189 -0.050 0.480 1.000 0.333 N 0.831 Z: 6 3.198 1.607 0.362 0.416 0.600 0.200 O 1.189 5 residues pruned to eliminate duplicates Z: 6 2.070 1.478 0.083 0.486 0.600 0.200 CB 0.977 6 residues pruned to eliminate duplicates Z: 12 7.960 1.897 0.138 0.503 0.909 0.364 CB 1.220 12 residues pruned to eliminate duplicates Z: 6 2.498 1.514 0.406 0.312 0.600 0.000 N 1.077 6 residues pruned to eliminate duplicates Z: 8 3.356 1.845 -0.195 0.510 0.714 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 6 3.986 1.682 -0.234 0.765 1.000 0.600 CB 1.093 Z: 10 6.580 1.649 -0.022 0.494 1.000 0.333 CB 1.368 2 residues pruned to eliminate duplicates Z: 8 4.281 1.755 -0.082 0.645 0.857 0.429 CB 1.024 8 residues pruned to eliminate duplicates Z: 7 6.749 2.068 -0.002 0.515 0.833 0.333 CB 1.578 7 residues pruned to eliminate duplicates Z: 18 8.680 1.700 0.045 0.522 0.882 0.412 CB 1.315 14 residues pruned to eliminate duplicates Z: 8 8.599 1.701 0.712 0.518 0.857 0.143 CB 1.279 6 residues pruned to eliminate duplicates Z: 8 12.092 1.810 0.299 0.813 1.000 0.571 O 1.480 Z: 7 8.311 1.660 0.443 0.731 0.833 0.833 O 1.380 7 residues pruned to eliminate duplicates Z: 9 5.127 1.609 0.373 0.394 0.750 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 8 3.024 1.541 0.469 0.423 0.714 0.286 CB 0.766 5 residues pruned to eliminate duplicates Z: 7 6.436 1.697 0.072 0.432 1.000 0.667 O 1.550 7 residues pruned to eliminate duplicates Z: 6 5.307 1.471 0.403 0.515 1.000 0.400 N 1.133 6 residues pruned to eliminate duplicates Z: 10 6.710 1.944 0.097 0.509 0.778 0.444 CB 1.336 11 residues pruned to eliminate duplicates Z: 7 3.712 1.814 -0.037 0.471 0.833 0.667 O 1.072 7 residues pruned to eliminate duplicates Z: 9 4.725 1.954 -0.032 0.338 0.750 0.250 CB 1.404 9 residues pruned to eliminate duplicates Z: 11 4.310 1.954 0.163 0.264 0.700 0.400 CB 1.122 11 residues pruned to eliminate duplicates Z: 10 5.104 1.887 0.236 0.249 0.778 0.556 CB 1.251 10 residues pruned to eliminate duplicates Z: 10 4.846 1.935 -0.075 0.396 0.778 0.556 CB 1.296 11 residues pruned to eliminate duplicates Z: 11 5.329 1.588 0.442 0.286 0.800 0.200 N 1.170 9 residues pruned to eliminate duplicates Z: 18 12.005 1.872 0.338 0.531 0.824 0.647 CB 1.370 18 residues pruned to eliminate duplicates Z: 22 12.949 1.921 0.230 0.563 0.952 0.619 CB 1.181 24 residues pruned to eliminate duplicates Z: 13 16.902 1.871 0.427 0.837 1.000 0.917 CB 1.367 13 residues pruned to eliminate duplicates Z: 10 17.295 1.931 0.620 0.834 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 12 15.561 1.917 0.341 0.820 1.000 0.909 CB 1.383 12 residues pruned to eliminate duplicates Z: 21 10.493 1.989 0.188 0.448 0.750 0.600 CB 1.397 21 residues pruned to eliminate duplicates Z: 12 12.989 2.082 0.510 0.634 0.818 0.636 CB 1.342 12 residues pruned to eliminate duplicates Z: 21 13.472 1.956 0.415 0.504 0.850 0.500 CB 1.275 21 residues pruned to eliminate duplicates Z: 21 14.013 1.977 0.369 0.481 0.800 0.600 CB 1.474 21 residues pruned to eliminate duplicates Z: 19 12.243 1.970 0.392 0.531 0.833 0.611 CB 1.225 19 residues pruned to eliminate duplicates Z: 23 11.290 1.907 0.419 0.454 0.773 0.500 CB 1.207 23 residues pruned to eliminate duplicates Z: 11 12.233 1.920 0.725 0.576 0.900 0.600 CB 1.206 10 residues pruned to eliminate duplicates Z: 8 13.095 2.030 0.701 0.609 1.000 0.714 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 9.842 1.765 0.411 0.832 1.000 0.400 N 1.327 6 residues pruned to eliminate duplicates Z: 9 11.806 2.057 0.636 0.529 1.000 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 10 10.111 1.502 1.097 0.748 0.889 0.333 CA 0.965 7 residues pruned to eliminate duplicates Z: 7 12.052 1.873 0.783 0.839 1.000 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 11 15.797 1.878 0.801 0.620 1.000 0.600 CB 1.319 11 residues pruned to eliminate duplicates Z: 7 12.525 1.757 0.644 0.704 1.000 0.833 O 1.471 7 residues pruned to eliminate duplicates Z: 11 6.160 1.454 0.689 0.344 0.800 0.500 N 1.175 11 residues pruned to eliminate duplicates 7 1.701 1.547 0.643 0.169 0.500 0.167 N 0.817 ? Z: 9 11.405 1.673 0.599 0.778 0.875 0.500 N 1.348 9 residues pruned to eliminate duplicates Z: 9 12.506 1.619 0.737 0.715 1.000 0.875 CB 1.293 9 residues pruned to eliminate duplicates 6 1.771 1.285 0.422 0.273 0.600 0.200 O 0.934 ? Z: 10 4.880 1.457 0.479 0.482 0.889 0.333 CB 0.865 10 residues pruned to eliminate duplicates Z: 8 13.143 1.781 0.756 0.795 0.857 0.429 CA 1.432 7 residues pruned to eliminate duplicates Z: 9 17.267 1.893 0.861 0.818 1.000 0.625 N 1.314 10 residues pruned to eliminate duplicates Z: 8 15.429 2.017 0.537 0.784 0.857 0.571 CB 1.708 8 residues pruned to eliminate duplicates Z: 8 21.158 2.099 0.936 0.789 1.000 0.857 CB 1.527 8 residues pruned to eliminate duplicates Z: 7 9.290 1.689 0.640 0.831 0.833 0.667 N 1.235 7 residues pruned to eliminate duplicates Z: 8 14.416 1.974 0.640 0.733 0.857 0.571 CB 1.593 8 residues pruned to eliminate duplicates Z: 6 10.789 2.023 0.400 0.811 1.000 0.600 N 1.300 6 residues pruned to eliminate duplicates Z: 18 7.265 1.714 0.432 0.249 0.765 0.353 CB 1.254 19 residues pruned to eliminate duplicates Z: 7 5.782 1.830 0.650 0.324 0.667 0.333 CB 1.423 7 residues pruned to eliminate duplicates Z: 11 4.415 1.597 0.264 0.268 0.900 0.400 CB 1.001 11 residues pruned to eliminate duplicates Z: 11 3.560 1.722 0.235 0.224 0.600 0.400 CB 1.218 11 residues pruned to eliminate duplicates Z: 23 6.705 1.653 0.269 0.234 0.727 0.273 CB 1.277 23 residues pruned to eliminate duplicates Z: 18 6.636 1.755 0.344 0.217 0.706 0.412 CB 1.347 18 residues pruned to eliminate duplicates Z: 13 8.925 1.795 0.544 0.444 0.750 0.333 N 1.314 13 residues pruned to eliminate duplicates Z: 24 11.305 1.796 0.324 0.361 0.783 0.348 N 1.472 36 residues pruned to eliminate duplicates Z: 14 7.830 1.944 0.228 0.356 0.692 0.308 CB 1.534 14 residues pruned to eliminate duplicates Z: 12 5.043 1.981 0.189 0.295 0.545 0.273 CB 1.489 12 residues pruned to eliminate duplicates Z: 8 3.920 1.942 0.443 0.225 0.429 0.286 CB 1.701 8 residues pruned to eliminate duplicates Z: 10 4.650 2.048 0.340 0.367 0.444 0.222 CB 1.465 10 residues pruned to eliminate duplicates Z: 12 3.797 1.805 0.365 0.373 0.636 0.182 CB 0.836 12 residues pruned to eliminate duplicates Z: 7 2.984 2.069 0.484 0.170 0.667 0.000 CB 0.888 7 residues pruned to eliminate duplicates Z: 15 6.886 1.736 0.221 0.435 0.786 0.286 CB 1.182 15 residues pruned to eliminate duplicates Z: 14 6.557 1.919 0.126 0.390 0.769 0.231 CB 1.229 14 residues pruned to eliminate duplicates Z: 10 5.481 2.061 0.193 0.347 0.667 0.333 CB 1.317 9 residues pruned to eliminate duplicates Z: 6 6.630 1.888 0.232 0.784 0.800 0.800 O 1.240 12 residues pruned to eliminate duplicates Z: 9 9.027 1.681 0.337 0.883 1.000 1.000 CB 1.027 9 residues pruned to eliminate duplicates Z: 6 4.913 1.801 0.506 0.536 0.600 0.400 N 1.303 6 residues pruned to eliminate duplicates Z: 8 7.115 1.956 0.714 0.558 0.857 0.286 CB 0.885 8 residues pruned to eliminate duplicates Z: 7 8.967 1.786 0.944 0.525 0.833 0.667 N 1.235 7 residues pruned to eliminate duplicates Z: 9 8.050 1.869 0.882 0.461 0.750 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 11 16.758 2.066 0.467 0.812 0.900 0.600 N 1.480 11 residues pruned to eliminate duplicates Z: 12 17.790 2.011 0.587 0.763 1.000 0.545 CB 1.331 12 residues pruned to eliminate duplicates Z: 23 13.732 1.767 0.525 0.485 0.864 0.409 CB 1.277 23 residues pruned to eliminate duplicates Z: 15 16.623 2.029 0.612 0.632 0.857 0.643 CB 1.399 15 residues pruned to eliminate duplicates Z: 15 18.253 2.019 0.939 0.597 0.857 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 15 10.326 1.966 0.401 0.549 0.786 0.500 CB 1.216 15 residues pruned to eliminate duplicates Z: 16 12.509 1.976 0.657 0.580 0.800 0.267 CB 1.141 16 residues pruned to eliminate duplicates Z: 15 14.669 1.985 0.928 0.521 0.786 0.429 CB 1.277 15 residues pruned to eliminate duplicates Z: 8 8.462 1.939 0.734 0.333 1.000 0.429 N 1.142 8 residues pruned to eliminate duplicates Z: 9 9.854 1.915 0.630 0.422 0.875 0.500 N 1.383 9 residues pruned to eliminate duplicates Z: 12 10.160 1.782 0.644 0.528 0.818 0.364 CB 1.244 12 residues pruned to eliminate duplicates 7 1.132 1.302 0.037 0.461 0.500 0.333 CB 0.713 ? Z: 9 10.779 2.025 0.355 0.713 0.875 0.375 N 1.308 Z: 10 14.151 1.912 0.494 0.794 0.889 0.778 O 1.436 9 residues pruned to eliminate duplicates Z: 9 13.774 2.000 0.556 0.858 0.875 0.625 CB 1.317 10 residues pruned to eliminate duplicates Z: 9 17.038 2.110 0.614 0.833 0.875 0.625 CB 1.517 9 residues pruned to eliminate duplicates Z: 9 19.303 2.130 0.597 0.879 1.000 0.875 CB 1.455 9 residues pruned to eliminate duplicates Z: 11 16.327 1.964 0.605 0.821 0.900 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 14 12.542 1.769 0.519 0.615 0.846 0.692 O 1.373 10 residues pruned to eliminate duplicates Z: 10 16.056 1.984 0.568 0.876 0.889 0.444 CB 1.407 10 residues pruned to eliminate duplicates Z: 8 9.559 2.088 0.351 0.721 0.714 0.429 N 1.468 8 residues pruned to eliminate duplicates Z: 7 2.704 1.665 0.476 0.297 0.500 0.500 CB 1.127 Z: 8 7.275 1.674 0.354 0.673 0.857 0.857 CB 1.207 Z: 7 5.533 1.545 0.485 0.742 0.833 0.833 O 0.951 6 residues pruned to eliminate duplicates Z: 9 7.012 1.485 0.321 0.763 1.000 1.000 CB 1.001 9 residues pruned to eliminate duplicates Z: 9 9.982 1.720 0.318 0.694 1.000 0.875 N 1.304 9 residues pruned to eliminate duplicates Z: 9 7.923 1.587 0.499 0.715 0.875 0.625 CB 1.107 7 residues pruned to eliminate duplicates Z: 10 12.321 1.900 0.831 0.609 0.778 0.556 CB 1.369 Z: 7 7.404 1.989 0.100 0.710 0.833 0.333 CB 1.370 7 residues pruned to eliminate duplicates Z: 9 4.950 1.950 0.628 0.477 0.500 0.250 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 11.205 1.940 0.743 0.564 1.000 0.429 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 15.412 1.896 0.871 0.739 0.875 0.375 N 1.416 9 residues pruned to eliminate duplicates Z: 6 5.571 1.720 0.828 0.412 0.800 0.200 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 3.235 1.563 1.204 0.378 0.600 0.400 N 0.797 6 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 6 F: 6 G: 6 H: 6 I: 6 J: 6 K: 7 L: 7 M: 12 N: 20 O: 6 P: 21 Q: 11 R: 9 S: 9 T: 33 U: 17 V: 13 W: 11 X: 10 CC for partial structure against native data = 10.94 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.503, Connect. = 0.683 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.752 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.754 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.72 - 4.51 - 3.93 - 3.56 - 3.31 - 3.11 - 2.95 - 2.82 - 2.71 - 2.60 0.689 0.691 0.694 0.680 0.654 0.604 0.550 0.505 0.425 0.398 0.836 0.850 0.855 0.844 0.825 0.774 0.721 0.678 0.579 0.542 N 3654 3691 3655 3708 3541 3688 3672 3636 3651 3597 Estimated mean FOM = 0.589 Pseudo-free CC = 61.90 % Best trace (cycle 2 with CC 24.60%) was saved as ./2pgc-2.5-parrot-noncs/2pgc-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 35.0 - FFTs and peak-searches 116.9 - Sphere of influence 2.3 - Rest of density modification 0.0 - Alpha-helix search 5108.4 - Tripeptide search 15055.5 - Chain tracing 0.0 - NCS analysis 164.6 - B-value refinement for trace 1.7 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 03:37:38 Total time: 20485.78 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 344.18 Used memory is bytes: 67081504