++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:22:17 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: ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.ins Phases from ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.phi Native data from ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.hkl Listing output to ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.lst Phases output to ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.phs Poly-Ala trace output to ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 18094 Reflections read from file ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.phi 18094 Reflections read from file ./2gpj-2.2-parrot-noncs/2gpj-2.2-parrot-noncs.hkl 18094 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000007h^2 +0.000007k^2 +0.000018l^2 +0.000000kl +0.000000hl +0.000000hk 25 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 256 x 256 x 12 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.641 ** -f missing ?? ** = 0.194, Contrast = 0.081, Connect. = 0.621 for dens.mod. cycle 1 = 0.239, Contrast = 0.229, Connect. = 0.672 for dens.mod. cycle 2 = 0.282, Contrast = 0.353, Connect. = 0.710 for dens.mod. cycle 3 = 0.295, Contrast = 0.442, Connect. = 0.731 for dens.mod. cycle 4 = 0.300, Contrast = 0.507, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.766 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.772 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1343 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.219 1.546 0.236 0.701 1.000 0.667 O 1.284 B: 7 7.742 1.566 0.635 0.662 1.000 0.667 CA 1.062 7 1.535 1.439 -0.029 0.283 0.667 0.333 CB 0.859 ? C: 7 3.024 1.618 -0.155 0.662 1.000 0.833 CB 0.777 D: 8 5.489 1.632 0.414 0.433 0.714 0.571 CB 1.348 E: 6 4.318 1.311 0.432 0.802 1.000 0.800 N 0.790 F: 10 8.657 1.609 0.549 0.639 0.778 0.667 CB 1.307 7 residues pruned to eliminate duplicates G: 9 3.541 1.477 0.321 0.337 0.750 0.500 N 1.022 9 residues pruned to eliminate duplicates H: 8 2.220 1.244 0.321 0.279 0.714 0.286 N 0.919 I: 12 11.221 1.544 0.714 0.900 1.000 0.909 CB 0.913 J: 6 2.493 1.410 0.315 0.352 0.800 0.400 CB 0.882 K: 14 9.936 1.520 0.547 0.870 0.923 0.769 CB 0.927 14 residues pruned to eliminate duplicates L: 6 4.113 1.357 0.319 0.530 1.000 0.600 CA 0.997 7 residues pruned to eliminate duplicates M: 7 2.385 1.383 0.311 0.216 0.667 0.167 CB 1.125 6 1.055 1.145 0.127 0.237 0.600 0.600 N 0.827 ? N: 9 7.358 1.575 0.371 0.535 0.875 0.750 N 1.331 9 residues pruned to eliminate duplicates 6 1.543 1.392 0.244 0.296 0.600 0.400 CB 0.834 ? O: 12 8.250 1.590 0.533 0.690 0.818 0.727 CA 1.047 P: 6 2.325 1.388 0.159 0.298 0.800 0.800 CA 1.012 Q: 6 2.023 1.274 0.126 0.250 0.800 0.600 CA 1.052 R: 7 3.040 1.490 0.090 0.355 0.833 0.500 N 1.072 S: 7 3.784 1.310 0.447 0.262 1.000 0.500 CB 1.069 T: 14 10.178 1.524 0.319 0.926 1.000 1.000 CB 0.985 6 residues pruned to eliminate duplicates U: 13 5.597 1.430 0.253 0.543 0.750 0.583 CB 1.154 V: 7 2.144 1.238 0.534 0.375 0.667 0.333 N 0.791 W: 6 3.639 1.621 0.349 0.288 0.800 0.400 CB 1.180 6 residues pruned to eliminate duplicates X: 6 2.144 1.274 0.178 0.584 0.800 0.600 CB 0.737 Y: 12 12.531 1.532 0.880 0.861 1.000 0.727 CB 0.964 12 residues pruned to eliminate duplicates Z: 6 3.938 1.406 0.547 0.329 0.800 0.400 N 1.221 Z: 6 4.440 1.484 0.734 0.329 0.800 0.600 N 1.163 Z: 8 5.826 1.541 0.088 0.624 1.000 0.571 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 3.632 1.484 0.333 0.491 0.833 0.500 CB 0.908 Z: 9 2.481 1.494 0.726 0.184 0.500 0.375 CB 0.994 Z: 8 7.272 1.544 0.393 0.741 1.000 0.714 CA 1.029 7 residues pruned to eliminate duplicates Z: 6 2.225 1.040 0.019 0.816 1.000 1.000 CB 0.713 Z: 7 3.880 1.352 0.369 0.546 0.667 0.667 CA 1.227 Z: 10 10.533 1.554 0.791 0.898 0.889 0.667 CB 1.016 10 residues pruned to eliminate duplicates 9 1.683 1.303 0.246 0.081 0.625 0.375 CB 1.009 ? Z: 6 5.088 1.282 0.571 0.855 0.800 0.600 O 1.042 2 residues pruned to eliminate duplicates Z: 10 7.366 1.412 0.733 0.604 0.889 0.667 N 1.022 10 residues pruned to eliminate duplicates Z: 13 10.002 1.442 0.767 0.870 0.917 0.583 CB 0.903 13 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 12 D: 7 E: 13 F: 6 G: 12 H: 6 I: 9 J: 14 CC for partial structure against native data = 12.77 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.460, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.653, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.689, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.702, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.704, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.706, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1276 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 21.171 1.972 0.421 0.867 1.000 0.800 CB 1.426 B: 11 8.501 1.963 0.383 0.385 0.800 0.500 CB 1.399 C: 17 14.892 2.093 0.301 0.517 0.875 0.312 CA 1.537 D: 15 23.855 2.072 0.590 0.930 1.000 0.857 CB 1.353 E: 13 24.414 2.196 0.482 0.935 1.000 1.000 CB 1.510 13 residues pruned to eliminate duplicates F: 10 8.795 1.921 0.084 0.559 0.889 0.667 CA 1.495 11 residues pruned to eliminate duplicates G: 16 20.859 1.959 0.448 0.886 1.000 0.867 CB 1.370 16 residues pruned to eliminate duplicates H: 15 15.910 2.213 0.312 0.574 0.786 0.571 CA 1.736 17 residues pruned to eliminate duplicates I: 16 22.179 1.999 0.644 0.884 0.933 0.667 CB 1.349 16 residues pruned to eliminate duplicates J: 9 14.422 1.998 0.877 0.626 0.875 0.750 N 1.380 K: 15 23.066 2.067 0.719 0.899 0.929 0.714 CB 1.335 15 residues pruned to eliminate duplicates L: 11 12.252 1.859 0.227 0.574 1.000 0.700 CA 1.582 10 residues pruned to eliminate duplicates M: 13 16.693 1.974 0.441 0.806 1.000 0.667 CB 1.297 N: 14 15.592 1.902 0.447 0.794 1.000 0.615 CA 1.214 14 residues pruned to eliminate duplicates O: 8 4.218 1.905 0.274 0.337 0.714 0.429 CB 1.099 P: 17 12.042 1.923 0.333 0.471 0.812 0.375 CB 1.489 Q: 12 7.002 1.732 0.336 0.365 0.818 0.455 CB 1.289 12 residues pruned to eliminate duplicates R: 14 12.740 2.030 0.287 0.473 0.846 0.538 CB 1.642 15 residues pruned to eliminate duplicates S: 7 7.013 1.896 0.515 0.614 0.833 0.667 CB 1.074 T: 14 16.144 2.031 0.234 0.901 0.923 0.846 CB 1.381 14 residues pruned to eliminate duplicates U: 7 6.785 2.112 0.121 0.367 0.833 0.667 CB 1.621 V: 14 19.219 2.195 0.439 0.630 0.846 0.615 CA 1.765 12 residues pruned to eliminate duplicates W: 9 12.549 1.933 0.451 0.618 0.875 0.625 CA 1.617 8 residues pruned to eliminate duplicates X: 19 10.620 1.983 0.262 0.422 0.667 0.389 CB 1.627 19 residues pruned to eliminate duplicates Y: 11 12.644 2.017 0.145 0.592 0.900 0.600 CA 1.761 11 residues pruned to eliminate duplicates Z: 16 22.736 2.027 0.581 0.869 1.000 0.733 CB 1.338 16 residues pruned to eliminate duplicates Z: 14 17.405 1.916 0.498 0.825 1.000 0.692 CB 1.270 13 residues pruned to eliminate duplicates Z: 12 24.215 2.137 0.776 0.912 1.000 0.727 CB 1.363 12 residues pruned to eliminate duplicates Z: 8 4.286 2.005 -0.023 0.592 0.857 0.571 CB 0.883 Z: 14 15.612 1.944 0.208 0.863 1.000 0.923 CB 1.353 14 residues pruned to eliminate duplicates Z: 6 5.324 2.104 -0.196 0.635 1.000 0.400 N 1.240 Z: 16 24.423 1.950 0.765 0.900 1.000 0.867 CB 1.308 15 residues pruned to eliminate duplicates Z: 11 9.322 1.784 0.188 0.557 0.900 0.700 CB 1.463 11 residues pruned to eliminate duplicates Z: 14 15.237 2.101 0.494 0.525 0.769 0.692 CB 1.708 16 residues pruned to eliminate duplicates Z: 14 27.308 2.095 0.772 0.932 1.000 1.000 CB 1.424 16 residues pruned to eliminate duplicates Z: 7 8.454 1.928 0.420 0.670 0.833 0.500 CA 1.292 8 residues pruned to eliminate duplicates Z: 16 17.757 2.119 0.453 0.629 0.800 0.400 CA 1.649 16 residues pruned to eliminate duplicates Z: 14 25.129 2.116 0.723 0.875 1.000 0.846 CB 1.390 14 residues pruned to eliminate duplicates Z: 14 12.639 1.966 0.458 0.495 0.846 0.615 CB 1.454 13 residues pruned to eliminate duplicates Z: 14 25.440 2.099 0.704 0.901 1.000 0.769 CB 1.408 14 residues pruned to eliminate duplicates Z: 8 4.027 2.024 0.086 0.432 0.714 0.286 CB 1.040 Z: 15 16.931 2.044 0.336 0.641 0.857 0.500 CA 1.694 15 residues pruned to eliminate duplicates Z: 14 16.181 2.127 0.469 0.523 0.846 0.462 CA 1.659 14 residues pruned to eliminate duplicates Z: 17 18.073 2.148 0.517 0.518 0.812 0.500 CA 1.677 17 residues pruned to eliminate duplicates Z: 16 20.788 1.967 0.499 0.883 1.000 0.867 CB 1.316 16 residues pruned to eliminate duplicates Z: 15 24.317 1.983 0.612 0.916 1.000 0.857 CB 1.435 15 residues pruned to eliminate duplicates Z: 12 22.700 2.086 0.731 0.808 1.000 0.636 CB 1.449 13 residues pruned to eliminate duplicates Z: 8 12.615 1.812 0.830 0.771 1.000 1.000 CB 1.132 Z: 6 4.806 1.578 0.511 0.729 0.600 0.200 CB 1.222 6 residues pruned to eliminate duplicates Z: 13 17.740 2.016 0.707 0.798 0.917 0.917 CB 1.251 13 residues pruned to eliminate duplicates Z: 15 26.000 2.047 0.659 0.949 1.000 0.929 CB 1.412 15 residues pruned to eliminate duplicates Z: 14 26.335 2.095 0.792 0.907 1.000 0.923 CB 1.383 14 residues pruned to eliminate duplicates Z: 6 3.060 1.802 -0.138 0.564 0.600 0.400 CB 1.380 6 residues pruned to eliminate duplicates Z: 20 13.337 1.984 0.350 0.502 0.842 0.526 CB 1.354 20 residues pruned to eliminate duplicates Z: 9 18.160 2.127 0.663 0.731 1.000 0.625 CA 1.474 9 residues pruned to eliminate duplicates Z: 11 6.161 1.939 0.083 0.486 0.900 0.600 CB 1.045 8 residues pruned to eliminate duplicates Z: 15 21.707 1.977 0.416 0.919 1.000 0.643 CB 1.460 15 residues pruned to eliminate duplicates Z: 11 8.620 1.719 0.505 0.540 0.800 0.700 N 1.266 9 residues pruned to eliminate duplicates Z: 8 6.013 1.712 0.623 0.332 0.714 0.429 CB 1.376 Z: 15 27.897 2.004 0.765 0.919 1.000 0.857 CB 1.486 14 residues pruned to eliminate duplicates Z: 7 14.550 1.907 0.814 0.606 1.000 0.667 CB 1.553 8 residues pruned to eliminate duplicates Z: 9 5.490 1.588 0.717 0.370 0.875 0.500 CB 0.935 8 residues pruned to eliminate duplicates Z: 15 22.019 1.982 0.584 0.891 1.000 0.714 CB 1.348 15 residues pruned to eliminate duplicates Z: 16 15.961 2.045 0.390 0.559 0.867 0.533 CA 1.580 16 residues pruned to eliminate duplicates Z: 12 21.302 2.129 0.536 0.850 1.000 0.909 CB 1.455 12 residues pruned to eliminate duplicates Z: 8 3.276 1.606 0.495 0.325 0.714 0.571 CB 0.876 8 residues pruned to eliminate duplicates Z: 14 20.108 2.063 0.554 0.870 1.000 0.692 CB 1.269 14 residues pruned to eliminate duplicates Z: 11 5.655 1.827 0.475 0.230 0.700 0.400 CB 1.297 Z: 16 7.262 1.852 0.107 0.324 0.733 0.600 CB 1.514 16 residues pruned to eliminate duplicates Z: 14 17.729 2.139 0.481 0.477 0.923 0.538 CB 1.720 14 residues pruned to eliminate duplicates Z: 7 5.170 1.808 0.041 0.479 0.833 0.333 C 1.375 Z: 7 2.846 1.584 0.174 0.248 0.833 0.500 CB 1.003 Z: 18 14.045 2.046 0.285 0.495 0.824 0.471 CB 1.581 18 residues pruned to eliminate duplicates Z: 16 20.149 1.924 0.305 0.885 1.000 0.867 CB 1.496 16 residues pruned to eliminate duplicates Z: 14 24.158 2.081 0.877 0.896 1.000 0.692 CB 1.229 14 residues pruned to eliminate duplicates Z: 9 9.255 1.719 0.349 0.881 1.000 0.750 CB 1.022 9 residues pruned to eliminate duplicates Z: 7 7.813 1.782 1.009 0.645 0.833 0.833 CB 0.933 6 residues pruned to eliminate duplicates Z: 9 4.169 1.365 0.324 0.382 0.875 0.500 O 1.057 Z: 9 5.667 1.798 0.119 0.512 0.750 0.625 N 1.312 9 residues pruned to eliminate duplicates Z: 12 4.727 1.545 0.491 0.217 0.727 0.455 CB 1.187 11 residues pruned to eliminate duplicates Z: 12 11.785 1.712 0.626 0.495 1.000 0.364 CB 1.284 8 residues pruned to eliminate duplicates Z: 11 8.366 1.767 0.140 0.496 0.900 0.500 CA 1.465 11 residues pruned to eliminate duplicates Z: 6 2.871 1.362 0.697 0.348 0.800 0.400 CA 0.819 Z: 8 2.790 1.682 0.368 0.349 0.714 0.286 CB 0.755 Z: 7 9.554 1.838 0.857 0.578 0.833 0.500 N 1.272 7 residues pruned to eliminate duplicates Z: 8 5.695 1.676 0.766 0.518 0.714 0.714 CA 1.001 7 residues pruned to eliminate duplicates Z: 6 4.208 1.535 0.252 0.500 1.000 0.600 CB 0.980 Z: 7 4.241 1.661 0.414 0.532 0.667 0.500 CB 1.071 Z: 8 14.311 1.817 0.944 0.750 1.000 0.714 CB 1.225 9 residues pruned to eliminate duplicates Z: 7 2.768 1.508 0.426 0.355 0.833 0.500 CB 0.737 Z: 13 8.567 2.047 0.101 0.412 0.750 0.333 CB 1.604 13 residues pruned to eliminate duplicates Z: 18 19.048 1.992 0.517 0.523 0.882 0.529 CA 1.695 17 residues pruned to eliminate duplicates Z: 9 3.751 1.492 0.284 0.364 0.625 0.500 N 1.281 Z: 7 3.784 1.390 1.156 0.331 0.833 0.500 CB 0.744 Z: 6 2.548 1.334 0.158 0.402 1.000 0.600 CB 0.818 3 residues pruned to eliminate duplicates Z: 11 4.078 1.525 0.480 0.238 0.800 0.400 CB 0.968 Z: 15 18.493 2.180 0.397 0.542 0.857 0.643 CA 1.817 18 residues pruned to eliminate duplicates Z: 7 7.246 1.471 0.569 0.575 1.000 0.833 CB 1.193 Z: 17 17.426 1.920 0.581 0.642 0.938 0.688 CB 1.341 17 residues pruned to eliminate duplicates Z: 7 2.897 1.404 0.241 0.462 0.667 0.167 CB 1.058 Z: 6 4.514 1.825 0.573 0.403 0.600 0.200 N 1.298 Z: 12 7.675 2.121 0.076 0.401 0.818 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 10 9.583 1.929 0.100 0.554 0.889 0.778 N 1.606 10 residues pruned to eliminate duplicates Z: 6 2.305 1.180 0.641 0.464 0.800 0.600 CB 0.691 Z: 12 6.797 1.850 0.182 0.495 0.909 0.636 CB 1.036 12 residues pruned to eliminate duplicates Z: 12 32.967 2.143 1.013 0.930 1.000 0.818 CB 1.611 16 residues pruned to eliminate duplicates Z: 10 12.072 2.042 0.270 0.668 0.889 0.889 CB 1.495 10 residues pruned to eliminate duplicates Z: 19 19.820 1.953 0.384 0.695 1.000 0.778 CB 1.446 19 residues pruned to eliminate duplicates 7 1.647 1.124 0.437 0.359 0.667 0.500 CB 0.727 ? 6 1.990 1.217 0.433 0.472 1.000 0.800 CB 0.525 ? Using tripeptides from previous cycle as seeds Z: 6 2.606 1.565 0.280 0.322 0.600 0.600 O 1.179 6 residues pruned to eliminate duplicates Z: 13 9.115 1.926 0.289 0.396 0.833 0.583 CB 1.419 13 residues pruned to eliminate duplicates Z: 10 8.121 1.958 0.196 0.465 0.778 0.667 CA 1.540 10 residues pruned to eliminate duplicates Z: 8 8.461 2.147 -0.042 0.643 0.857 0.714 CA 1.586 8 residues pruned to eliminate duplicates Z: 25 25.102 2.046 0.421 0.716 0.958 0.708 CB 1.512 28 residues pruned to eliminate duplicates Z: 8 8.987 1.727 0.658 0.336 1.000 0.429 CA 1.418 8 residues pruned to eliminate duplicates Z: 11 7.748 1.942 0.188 0.307 0.800 0.400 N 1.645 11 residues pruned to eliminate duplicates Z: 11 8.998 1.998 -0.017 0.561 0.800 0.600 N 1.707 11 residues pruned to eliminate duplicates Z: 14 20.290 2.261 0.608 0.600 0.846 0.538 CA 1.663 13 residues pruned to eliminate duplicates Z: 6 6.278 2.045 0.587 0.296 0.800 0.400 CA 1.358 6 residues pruned to eliminate duplicates Z: 17 14.076 2.024 0.360 0.529 0.812 0.562 CA 1.529 17 residues pruned to eliminate duplicates Z: 15 20.386 2.226 0.406 0.634 0.857 0.571 CA 1.791 16 residues pruned to eliminate duplicates Z: 6 5.830 1.936 0.462 0.369 1.000 0.200 CA 1.060 6 residues pruned to eliminate duplicates Z: 14 21.936 2.258 0.524 0.597 0.923 0.692 CA 1.745 14 residues pruned to eliminate duplicates Z: 16 20.189 2.187 0.359 0.510 0.933 0.600 CA 1.860 16 residues pruned to eliminate duplicates Z: 7 3.357 1.398 0.478 0.479 0.667 0.333 CA 1.016 Z: 6 5.511 1.764 0.659 0.321 0.800 0.200 CA 1.282 6 residues pruned to eliminate duplicates Z: 16 11.170 1.854 0.366 0.459 0.867 0.400 CB 1.370 16 residues pruned to eliminate duplicates Z: 14 12.386 2.066 0.371 0.457 0.769 0.385 CB 1.648 14 residues pruned to eliminate duplicates Z: 18 13.392 1.929 0.602 0.415 0.765 0.412 CB 1.503 17 residues pruned to eliminate duplicates Z: 6 2.205 1.505 0.670 0.347 0.800 0.600 CA 0.579 6 residues pruned to eliminate duplicates Z: 8 9.243 1.804 0.690 0.574 0.857 0.714 N 1.244 7 residues pruned to eliminate duplicates Z: 14 24.120 2.091 0.514 0.863 1.000 0.615 CB 1.550 14 residues pruned to eliminate duplicates Z: 17 22.552 2.010 0.736 0.728 0.938 0.812 CB 1.403 17 residues pruned to eliminate duplicates Z: 18 20.851 1.906 0.776 0.748 0.941 0.706 CB 1.272 15 residues pruned to eliminate duplicates Z: 14 28.013 2.103 0.836 0.894 1.000 0.615 CB 1.444 17 residues pruned to eliminate duplicates Z: 14 24.481 2.109 0.603 0.877 1.000 0.692 CB 1.458 14 residues pruned to eliminate duplicates Z: 17 24.601 2.009 0.682 0.749 1.000 0.625 CB 1.456 14 residues pruned to eliminate duplicates Z: 14 29.104 2.102 0.878 0.876 1.000 0.769 CB 1.487 15 residues pruned to eliminate duplicates Z: 13 31.220 2.114 0.880 0.876 1.000 0.917 CB 1.648 17 residues pruned to eliminate duplicates Z: 14 28.468 2.097 0.923 0.907 1.000 0.846 CB 1.391 14 residues pruned to eliminate duplicates Z: 14 31.030 2.095 1.115 0.895 1.000 0.615 CB 1.392 14 residues pruned to eliminate duplicates Z: 6 3.633 1.768 0.213 0.484 0.600 0.400 CB 1.284 Z: 14 14.933 1.879 0.305 0.821 1.000 0.692 CB 1.279 14 residues pruned to eliminate duplicates Z: 12 6.213 1.776 0.095 0.469 0.727 0.545 CA 1.366 12 residues pruned to eliminate duplicates Z: 12 12.713 1.942 0.254 0.682 0.909 0.727 CA 1.464 12 residues pruned to eliminate duplicates Z: 9 6.691 1.876 0.284 0.283 0.875 0.375 CB 1.434 9 residues pruned to eliminate duplicates Z: 16 14.195 1.924 0.662 0.524 0.867 0.667 CB 1.292 16 residues pruned to eliminate duplicates Z: 15 15.348 1.994 0.512 0.627 0.929 0.643 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 22.029 2.119 0.700 0.825 1.000 0.636 CB 1.391 12 residues pruned to eliminate duplicates Z: 15 17.216 2.026 0.172 0.882 1.000 0.929 CB 1.402 15 residues pruned to eliminate duplicates Z: 15 18.932 2.040 0.465 0.781 0.929 0.786 CB 1.423 15 residues pruned to eliminate duplicates Z: 17 17.179 1.981 0.637 0.699 0.812 0.625 CB 1.360 17 residues pruned to eliminate duplicates Z: 15 21.355 2.036 0.616 0.774 1.000 0.786 CB 1.362 15 residues pruned to eliminate duplicates Z: 14 19.606 2.061 0.570 0.816 0.923 0.769 CB 1.383 14 residues pruned to eliminate duplicates Z: 14 19.959 2.081 0.623 0.785 0.923 0.846 CB 1.382 14 residues pruned to eliminate duplicates Z: 14 22.288 2.073 0.743 0.814 1.000 0.615 CB 1.302 14 residues pruned to eliminate duplicates Z: 14 24.249 2.094 0.637 0.818 1.000 0.692 CB 1.489 14 residues pruned to eliminate duplicates Z: 17 19.883 1.946 0.753 0.682 1.000 0.500 CB 1.233 17 residues pruned to eliminate duplicates Z: 13 22.499 2.077 0.854 0.809 0.917 0.500 CB 1.406 13 residues pruned to eliminate duplicates Z: 15 20.136 2.014 0.723 0.773 0.929 0.643 CB 1.312 15 residues pruned to eliminate duplicates Z: 15 19.783 2.008 0.795 0.773 0.929 0.500 CB 1.242 15 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 7 F: 24 G: 14 H: 12 I: 7 J: 13 K: 13 CC for partial structure against native data = 18.62 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.638, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.715, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.711, Connect. = 0.797 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.704, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.701, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1265 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 244 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.592 2.141 0.718 0.926 0.933 0.667 CB 1.403 B: 13 30.357 2.394 0.614 0.811 1.000 0.583 CB 1.731 C: 16 20.502 2.108 0.689 0.868 0.867 0.733 CB 1.254 16 residues pruned to eliminate duplicates D: 15 26.984 2.190 0.712 0.817 1.000 0.786 CA 1.461 12 residues pruned to eliminate duplicates E: 16 20.989 2.094 0.650 0.776 0.933 0.600 CA 1.317 16 residues pruned to eliminate duplicates F: 25 17.372 2.013 0.219 0.724 0.875 0.750 CB 1.349 G: 15 28.958 2.206 0.802 0.903 1.000 0.929 CB 1.388 16 residues pruned to eliminate duplicates H: 7 18.365 2.163 0.462 0.826 1.000 0.667 N 1.788 I: 16 27.952 2.160 0.675 0.905 0.933 0.800 CB 1.522 16 residues pruned to eliminate duplicates J: 14 22.510 2.292 0.387 0.847 1.000 0.846 CA 1.458 14 residues pruned to eliminate duplicates K: 13 16.755 2.000 0.441 0.795 0.917 0.583 CB 1.414 13 residues pruned to eliminate duplicates L: 22 19.998 2.045 0.553 0.673 0.905 0.762 CB 1.294 23 residues pruned to eliminate duplicates M: 13 22.122 2.340 0.415 0.804 0.917 0.583 CA 1.614 13 residues pruned to eliminate duplicates N: 16 22.994 2.021 0.714 0.857 0.933 0.933 CB 1.353 16 residues pruned to eliminate duplicates O: 26 10.405 1.832 0.337 0.338 0.680 0.520 CB 1.492 P: 11 13.731 1.837 0.965 0.557 0.900 0.600 CB 1.265 Q: 15 10.937 1.900 0.206 0.568 0.857 0.500 CB 1.394 R: 12 22.936 2.075 0.724 0.846 1.000 0.727 CB 1.437 21 residues pruned to eliminate duplicates S: 15 25.484 2.134 0.713 0.838 0.929 0.643 CA 1.500 15 residues pruned to eliminate duplicates T: 9 10.433 1.883 0.488 0.517 0.875 0.500 CB 1.479 9 residues pruned to eliminate duplicates U: 9 14.540 1.942 0.773 0.639 1.000 0.750 CB 1.311 9 residues pruned to eliminate duplicates V: 15 25.998 2.184 0.767 0.846 1.000 0.643 CB 1.338 15 residues pruned to eliminate duplicates W: 14 18.479 2.061 0.439 0.606 0.923 0.769 CA 1.693 14 residues pruned to eliminate duplicates X: 7 13.467 2.027 0.602 0.780 0.833 0.833 N 1.587 7 residues pruned to eliminate duplicates Y: 15 23.619 2.178 0.726 0.780 0.929 0.643 CA 1.413 15 residues pruned to eliminate duplicates Z: 6 3.505 1.952 -0.152 0.621 0.800 0.400 CB 1.057 Z: 16 17.207 2.021 0.372 0.782 0.933 0.600 CA 1.339 16 residues pruned to eliminate duplicates Z: 15 28.569 2.227 0.800 0.901 0.929 0.786 CB 1.465 15 residues pruned to eliminate duplicates Z: 12 14.664 2.027 0.313 0.625 1.000 0.636 CB 1.476 12 residues pruned to eliminate duplicates Z: 8 11.724 2.279 0.270 0.656 0.857 0.714 CB 1.545 8 residues pruned to eliminate duplicates Z: 11 8.689 1.764 0.603 0.516 0.800 0.600 CB 1.196 Z: 16 21.933 2.133 0.362 0.916 1.000 1.000 CB 1.376 16 residues pruned to eliminate duplicates Z: 15 11.086 1.969 0.166 0.482 0.857 0.500 CA 1.533 15 residues pruned to eliminate duplicates Z: 7 14.560 2.090 0.553 0.668 1.000 0.833 N 1.567 7 residues pruned to eliminate duplicates Z: 9 7.249 2.037 0.184 0.603 0.750 0.625 CB 1.285 Z: 9 9.895 1.746 0.626 0.520 0.875 0.375 CB 1.381 9 residues pruned to eliminate duplicates Z: 16 14.931 1.968 0.394 0.546 0.867 0.600 CA 1.551 26 residues pruned to eliminate duplicates Z: 15 27.579 2.173 0.765 0.922 1.000 0.714 CB 1.352 15 residues pruned to eliminate duplicates Z: 7 6.644 2.048 -0.148 0.744 1.000 0.667 CB 1.250 Z: 17 22.782 1.889 0.796 0.844 0.938 0.812 CB 1.333 16 residues pruned to eliminate duplicates Z: 16 21.988 2.113 0.589 0.883 0.933 0.733 CB 1.311 16 residues pruned to eliminate duplicates Z: 17 29.451 2.006 0.802 0.886 1.000 0.688 CA 1.470 16 residues pruned to eliminate duplicates Z: 8 7.677 1.822 0.370 0.559 0.857 0.714 N 1.280 Z: 14 19.632 2.224 0.401 0.807 1.000 0.923 CA 1.337 14 residues pruned to eliminate duplicates Z: 13 14.201 2.221 0.196 0.550 0.833 0.667 CA 1.763 13 residues pruned to eliminate duplicates Z: 10 3.663 1.606 0.147 0.372 0.889 0.556 CB 0.855 Z: 7 4.949 1.963 -0.083 0.548 0.833 0.500 CB 1.285 Z: 13 10.878 1.806 0.332 0.541 0.917 0.500 CB 1.367 Z: 11 7.416 1.710 0.369 0.523 0.800 0.600 CB 1.224 11 residues pruned to eliminate duplicates 8 1.888 1.742 -0.059 0.314 0.857 0.571 CB 0.624 ? Z: 16 21.124 1.983 0.659 0.872 1.000 0.867 CB 1.209 16 residues pruned to eliminate duplicates Z: 10 11.378 1.754 0.506 0.646 0.889 0.667 N 1.409 Z: 10 4.861 1.616 0.399 0.429 0.667 0.556 CB 1.158 10 residues pruned to eliminate duplicates Z: 16 27.930 2.018 1.050 0.870 0.933 0.800 CB 1.363 16 residues pruned to eliminate duplicates Z: 16 28.885 2.139 0.707 0.922 1.000 0.600 CB 1.436 16 residues pruned to eliminate duplicates Z: 16 20.290 1.932 0.518 0.853 1.000 0.800 CB 1.321 16 residues pruned to eliminate duplicates Z: 10 9.972 1.701 0.693 0.424 0.889 0.556 CA 1.406 11 residues pruned to eliminate duplicates Z: 17 17.068 2.024 0.397 0.759 0.938 0.688 CA 1.278 17 residues pruned to eliminate duplicates Z: 12 3.059 1.287 0.263 0.462 0.818 0.455 CB 0.721 Z: 16 10.194 1.687 0.870 0.364 0.867 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 26 14.046 1.782 0.483 0.533 0.840 0.680 CB 1.224 26 residues pruned to eliminate duplicates Z: 7 2.151 1.401 0.111 0.379 0.667 0.500 CB 0.963 Z: 10 16.028 1.970 0.679 0.633 0.889 0.556 CA 1.605 9 residues pruned to eliminate duplicates Z: 10 8.932 1.659 0.796 0.464 0.778 0.667 CB 1.332 10 residues pruned to eliminate duplicates Z: 13 9.817 2.006 0.100 0.619 0.833 0.583 CB 1.378 12 residues pruned to eliminate duplicates Z: 7 6.067 1.870 0.097 0.477 0.833 0.667 CB 1.484 7 residues pruned to eliminate duplicates Z: 13 10.403 1.935 0.143 0.548 0.917 0.583 CB 1.413 13 residues pruned to eliminate duplicates Z: 11 11.466 2.011 0.126 0.711 0.900 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 16 21.900 1.964 0.951 0.846 0.867 0.533 CB 1.265 16 residues pruned to eliminate duplicates Z: 17 10.217 1.918 0.451 0.424 0.750 0.500 CA 1.325 12 residues pruned to eliminate duplicates Z: 15 6.378 1.736 0.443 0.275 0.714 0.571 CB 1.228 Z: 10 5.034 1.719 0.297 0.421 0.778 0.667 CB 1.050 9 residues pruned to eliminate duplicates Z: 10 16.526 1.841 0.807 0.662 1.000 0.778 CB 1.425 11 residues pruned to eliminate duplicates Z: 7 3.744 1.887 0.423 0.777 0.500 0.333 CB 0.891 7 residues pruned to eliminate duplicates Z: 6 4.342 1.705 0.222 0.331 0.800 0.400 O 1.401 4 residues pruned to eliminate duplicates Z: 24 15.232 1.927 0.626 0.448 0.870 0.609 CB 1.229 39 residues pruned to eliminate duplicates Z: 15 5.771 1.532 0.488 0.237 0.786 0.571 CB 1.168 Z: 7 2.281 1.556 0.081 0.307 0.667 0.500 N 1.029 Z: 10 5.788 1.578 0.435 0.435 0.778 0.444 CB 1.171 Z: 8 10.521 1.955 0.247 0.757 1.000 1.000 CA 1.298 17 residues pruned to eliminate duplicates Z: 13 15.908 2.074 0.337 0.636 0.917 0.750 CA 1.590 13 residues pruned to eliminate duplicates Z: 16 23.772 2.096 0.716 0.864 0.933 0.667 CB 1.341 18 residues pruned to eliminate duplicates Z: 15 26.155 2.188 0.445 0.898 1.000 0.714 CA 1.581 15 residues pruned to eliminate duplicates Z: 6 3.068 1.470 0.692 0.284 0.600 0.400 CA 1.172 Z: 15 21.081 1.963 0.824 0.832 0.857 0.714 CB 1.379 15 residues pruned to eliminate duplicates 7 1.394 1.235 -0.110 0.571 0.667 0.167 CB 0.726 ? Z: 6 3.590 1.886 0.205 0.223 0.800 0.400 CA 1.222 6 residues pruned to eliminate duplicates Z: 13 7.776 1.717 0.680 0.377 0.833 0.417 CB 1.065 13 residues pruned to eliminate duplicates Z: 15 27.300 2.151 0.598 0.912 1.000 0.857 CB 1.503 15 residues pruned to eliminate duplicates Z: 17 13.119 1.940 0.255 0.442 0.938 0.500 CA 1.525 17 residues pruned to eliminate duplicates Z: 8 3.750 1.296 0.451 0.270 0.857 0.571 O 1.142 Z: 16 7.031 1.661 0.523 0.232 0.733 0.267 CB 1.336 16 residues pruned to eliminate duplicates Z: 16 28.004 2.143 0.831 0.920 0.933 0.600 CB 1.390 16 residues pruned to eliminate duplicates Z: 15 21.010 2.086 0.646 0.861 0.929 0.571 CB 1.294 15 residues pruned to eliminate duplicates Z: 8 2.450 1.559 0.338 0.345 0.571 0.429 CB 0.920 Z: 16 22.117 2.098 0.742 0.703 0.800 0.600 CB 1.624 16 residues pruned to eliminate duplicates Z: 17 9.868 2.020 0.110 0.531 0.875 0.688 CB 1.219 22 residues pruned to eliminate duplicates Z: 7 4.440 1.415 0.505 0.456 0.833 0.667 N 1.069 Z: 7 2.410 1.622 0.270 0.203 0.667 0.333 CB 1.019 Z: 6 5.764 1.641 0.371 0.692 1.000 0.800 CB 0.961 Z: 10 3.698 1.496 0.541 0.171 0.778 0.556 CB 1.024 Z: 15 25.645 2.133 0.822 0.758 1.000 0.643 CA 1.402 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.990 1.688 0.191 0.177 0.800 0.200 O 1.227 7 residues pruned to eliminate duplicates 6 1.642 1.271 0.121 0.299 0.800 0.400 O 0.807 ? Z: 6 4.417 1.766 0.314 0.434 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 11 5.871 1.750 0.559 0.291 0.700 0.400 CB 1.229 11 residues pruned to eliminate duplicates Z: 8 11.158 1.922 0.947 0.552 0.857 0.714 CB 1.249 7 residues pruned to eliminate duplicates Z: 6 5.716 1.494 0.867 0.419 1.000 0.800 CA 0.997 6 residues pruned to eliminate duplicates Z: 8 2.577 1.647 -0.189 0.454 0.857 0.286 CB 0.891 Z: 6 7.066 1.989 0.653 0.506 0.800 0.600 CA 1.194 9 residues pruned to eliminate duplicates Z: 15 14.826 2.025 0.172 0.776 1.000 0.786 CB 1.309 15 residues pruned to eliminate duplicates Z: 25 23.475 2.038 0.494 0.723 0.958 0.750 CB 1.343 23 residues pruned to eliminate duplicates Z: 14 19.901 2.101 0.302 0.892 1.000 0.846 CB 1.449 14 residues pruned to eliminate duplicates Z: 27 21.640 2.002 0.444 0.685 0.923 0.731 CB 1.343 27 residues pruned to eliminate duplicates Z: 27 22.961 1.961 0.538 0.637 0.962 0.654 CB 1.366 27 residues pruned to eliminate duplicates Z: 24 23.760 2.103 0.495 0.719 0.957 0.826 CB 1.351 24 residues pruned to eliminate duplicates Z: 20 20.793 2.020 0.451 0.683 0.947 0.632 CB 1.452 20 residues pruned to eliminate duplicates Z: 27 22.903 1.963 0.663 0.675 0.962 0.692 CB 1.217 27 residues pruned to eliminate duplicates Z: 13 26.467 2.118 0.897 0.835 1.000 0.833 CB 1.424 13 residues pruned to eliminate duplicates Z: 18 20.642 2.028 0.697 0.650 0.941 0.765 CB 1.343 18 residues pruned to eliminate duplicates Z: 16 24.597 2.030 0.878 0.733 1.000 0.667 CB 1.351 16 residues pruned to eliminate duplicates Z: 13 30.398 2.138 1.060 0.855 1.000 0.917 CB 1.471 13 residues pruned to eliminate duplicates Z: 27 24.107 1.943 0.653 0.653 0.962 0.500 CB 1.327 25 residues pruned to eliminate duplicates Z: 16 27.379 2.032 0.993 0.875 0.933 0.800 CB 1.360 16 residues pruned to eliminate duplicates Z: 18 22.848 1.850 0.823 0.730 1.000 0.706 CB 1.336 18 residues pruned to eliminate duplicates Z: 16 16.329 1.991 0.365 0.543 0.933 0.600 CA 1.594 16 residues pruned to eliminate duplicates Z: 7 10.407 1.690 0.951 0.508 1.000 0.667 CA 1.278 7 residues pruned to eliminate duplicates Z: 14 14.595 2.095 0.317 0.531 0.846 0.615 CA 1.682 14 residues pruned to eliminate duplicates Z: 16 13.891 2.046 0.256 0.597 0.800 0.600 CB 1.591 16 residues pruned to eliminate duplicates Z: 16 14.125 1.947 0.284 0.539 0.867 0.467 CB 1.620 16 residues pruned to eliminate duplicates Z: 14 16.102 2.075 0.333 0.595 0.923 0.538 CA 1.598 14 residues pruned to eliminate duplicates Z: 17 17.629 2.024 0.357 0.568 0.875 0.688 CA 1.717 17 residues pruned to eliminate duplicates Z: 6 4.288 1.777 0.171 0.422 1.000 0.600 CA 1.000 6 residues pruned to eliminate duplicates Z: 14 10.762 1.970 0.143 0.544 0.923 0.385 CB 1.375 14 residues pruned to eliminate duplicates Z: 16 11.711 1.873 0.294 0.535 0.867 0.467 CB 1.391 16 residues pruned to eliminate duplicates Z: 6 6.895 1.861 0.551 0.459 0.800 0.200 CA 1.392 6 residues pruned to eliminate duplicates Z: 7 8.082 1.914 0.358 0.654 0.833 0.667 CA 1.320 Z: 15 26.631 2.180 0.747 0.830 0.929 0.857 CB 1.513 15 residues pruned to eliminate duplicates Z: 16 33.271 2.178 0.864 0.915 1.000 0.867 CB 1.496 16 residues pruned to eliminate duplicates Z: 15 31.479 2.175 0.823 0.869 1.000 0.786 CB 1.550 15 residues pruned to eliminate duplicates Z: 16 31.415 2.169 0.794 0.889 1.000 0.733 CB 1.501 16 residues pruned to eliminate duplicates Z: 16 28.110 2.147 0.737 0.888 0.933 0.933 CB 1.503 16 residues pruned to eliminate duplicates Z: 17 29.395 2.067 0.812 0.873 0.938 0.750 CB 1.525 16 residues pruned to eliminate duplicates Z: 16 27.843 2.145 0.703 0.913 1.000 0.867 CB 1.392 16 residues pruned to eliminate duplicates Z: 16 25.215 2.147 0.680 0.925 0.933 0.667 CB 1.357 16 residues pruned to eliminate duplicates Z: 16 28.681 2.152 0.682 0.928 1.000 0.867 CB 1.432 16 residues pruned to eliminate duplicates Z: 32 21.906 2.013 0.369 0.624 0.968 0.645 CB 1.312 40 residues pruned to eliminate duplicates Z: 17 24.446 2.109 0.688 0.836 0.938 0.688 CB 1.370 17 residues pruned to eliminate duplicates Z: 16 19.090 2.081 0.340 0.723 1.000 0.533 CB 1.446 16 residues pruned to eliminate duplicates Z: 15 16.515 2.103 0.472 0.635 0.929 0.571 CA 1.352 15 residues pruned to eliminate duplicates Z: 8 10.224 2.204 0.313 0.515 0.857 0.714 CB 1.535 8 residues pruned to eliminate duplicates Z: 16 16.915 2.130 0.363 0.621 0.867 0.600 CA 1.548 16 residues pruned to eliminate duplicates Z: 13 23.438 2.304 0.569 0.740 1.000 0.667 CA 1.510 13 residues pruned to eliminate duplicates Z: 15 22.176 2.176 0.710 0.703 0.929 0.429 CA 1.426 15 residues pruned to eliminate duplicates Z: 13 20.585 2.281 0.701 0.702 0.833 0.667 CA 1.529 13 residues pruned to eliminate duplicates Z: 15 19.987 2.123 0.477 0.760 1.000 0.571 CB 1.352 15 residues pruned to eliminate duplicates Z: 14 23.733 2.221 0.716 0.726 0.923 0.385 CB 1.526 14 residues pruned to eliminate duplicates Z: 13 25.231 2.358 0.627 0.752 0.917 0.500 CA 1.655 16 residues pruned to eliminate duplicates Z: 16 22.557 2.074 0.537 0.761 0.933 0.467 CA 1.553 20 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 9 B: 14 C: 7 D: 25 E: 17 F: 14 G: 7 H: 17 I: 14 CC for partial structure against native data = 20.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.724, Connect. = 0.795 for dens.mod. cycle 4 = 0.300, Contrast = 0.725, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.724, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.723, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.721, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.720, Connect. = 0.804 for dens.mod. cycle 9 = 0.300, Contrast = 0.718, Connect. = 0.805 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1230 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 239 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 26.608 2.162 0.580 0.888 1.000 0.938 CB 1.403 B: 20 15.142 2.031 0.282 0.393 0.895 0.579 CB 1.670 C: 13 13.741 2.168 0.295 0.463 1.000 0.500 CB 1.466 D: 18 23.766 2.106 0.452 0.879 1.000 0.882 CB 1.367 17 residues pruned to eliminate duplicates E: 14 17.808 2.152 0.279 0.599 1.000 0.615 CB 1.633 12 residues pruned to eliminate duplicates F: 16 22.787 2.176 0.425 0.561 1.000 0.800 CA 1.788 20 residues pruned to eliminate duplicates G: 26 13.141 1.828 0.308 0.302 0.840 0.560 CA 1.633 16 residues pruned to eliminate duplicates H: 15 24.956 2.151 0.885 0.824 1.000 0.929 CB 1.242 I: 15 8.848 1.809 0.411 0.390 0.857 0.357 CB 1.215 J: 15 28.280 2.157 0.790 0.843 1.000 0.786 CB 1.458 15 residues pruned to eliminate duplicates K: 16 25.823 2.092 0.584 0.877 1.000 0.800 CB 1.461 L: 18 25.672 2.086 0.656 0.905 1.000 0.765 CB 1.282 18 residues pruned to eliminate duplicates M: 17 20.457 2.152 0.364 0.530 1.000 0.688 CA 1.690 16 residues pruned to eliminate duplicates N: 7 15.162 2.096 0.490 0.620 1.000 0.833 N 1.770 O: 16 10.271 1.986 0.063 0.562 0.933 0.533 CB 1.267 16 residues pruned to eliminate duplicates P: 20 17.909 2.047 0.509 0.448 0.842 0.474 CB 1.666 20 residues pruned to eliminate duplicates Q: 15 21.918 2.012 0.608 0.819 0.857 0.857 CB 1.602 15 residues pruned to eliminate duplicates R: 7 15.897 2.112 0.527 0.683 1.000 0.667 CA 1.702 7 residues pruned to eliminate duplicates S: 14 14.074 2.113 0.259 0.541 0.923 0.538 CB 1.526 14 residues pruned to eliminate duplicates T: 14 25.021 2.192 0.702 0.904 0.846 0.769 CB 1.566 14 residues pruned to eliminate duplicates U: 17 13.207 2.010 0.279 0.481 0.938 0.562 CB 1.397 17 residues pruned to eliminate duplicates V: 14 28.494 2.235 0.784 0.864 0.923 0.692 CB 1.574 15 residues pruned to eliminate duplicates W: 7 14.125 2.142 0.329 0.679 1.000 0.833 N 1.718 7 residues pruned to eliminate duplicates X: 16 12.899 1.807 0.647 0.589 0.800 0.600 CB 1.284 9 residues pruned to eliminate duplicates Y: 9 11.926 1.865 0.664 0.790 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 9.899 1.998 0.289 0.674 0.875 0.625 CB 1.323 8 residues pruned to eliminate duplicates Z: 19 17.383 2.059 0.472 0.479 0.889 0.556 CB 1.553 19 residues pruned to eliminate duplicates Z: 13 4.860 1.728 0.269 0.373 0.750 0.583 CB 0.978 Z: 15 15.231 2.119 0.183 0.553 1.000 0.857 CB 1.543 15 residues pruned to eliminate duplicates Z: 15 28.886 2.128 0.910 0.783 0.929 0.643 CA 1.593 15 residues pruned to eliminate duplicates Z: 7 5.104 2.191 -0.062 0.630 1.000 0.500 CB 0.898 Z: 15 21.975 2.140 0.674 0.873 1.000 0.786 CB 1.194 15 residues pruned to eliminate duplicates Z: 17 18.401 2.128 0.417 0.484 0.875 0.688 CA 1.772 17 residues pruned to eliminate duplicates Z: 17 21.849 2.059 0.618 0.856 0.938 0.750 CB 1.290 17 residues pruned to eliminate duplicates Z: 17 24.914 2.092 0.475 0.876 1.000 0.812 CB 1.467 17 residues pruned to eliminate duplicates Z: 15 28.214 2.139 1.004 0.804 0.929 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 7 15.059 2.095 0.470 0.672 1.000 0.833 CA 1.705 7 residues pruned to eliminate duplicates Z: 14 29.185 2.186 0.613 0.872 1.000 0.846 CB 1.674 14 residues pruned to eliminate duplicates Z: 11 12.429 1.880 0.630 0.527 1.000 0.500 CB 1.249 16 residues pruned to eliminate duplicates Z: 8 10.230 2.065 0.380 0.595 0.714 0.571 N 1.736 8 residues pruned to eliminate duplicates Z: 13 16.241 2.125 0.505 0.619 0.750 0.583 CA 1.747 13 residues pruned to eliminate duplicates Z: 9 12.157 1.882 0.929 0.697 0.875 0.625 CB 1.130 11 residues pruned to eliminate duplicates Z: 16 31.583 2.094 0.922 0.866 1.000 0.933 CB 1.484 15 residues pruned to eliminate duplicates Z: 18 21.559 2.088 0.431 0.867 0.941 0.941 CB 1.360 18 residues pruned to eliminate duplicates Z: 18 25.470 2.082 0.575 0.881 1.000 0.941 CB 1.364 18 residues pruned to eliminate duplicates Z: 7 5.763 1.806 0.163 0.556 0.833 0.833 CB 1.274 Z: 18 28.793 2.036 0.685 0.904 1.000 0.824 CB 1.450 18 residues pruned to eliminate duplicates Z: 16 28.595 2.195 0.526 0.901 1.000 0.933 CB 1.573 16 residues pruned to eliminate duplicates Z: 13 23.464 2.052 0.913 0.816 1.000 0.917 CB 1.311 13 residues pruned to eliminate duplicates Z: 15 24.960 2.071 0.700 0.827 1.000 0.786 CB 1.428 15 residues pruned to eliminate duplicates Z: 13 9.937 1.932 0.430 0.740 0.833 0.750 CB 1.005 13 residues pruned to eliminate duplicates Z: 6 15.724 2.009 0.913 0.817 1.000 1.000 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 4.500 1.933 -0.001 0.713 1.000 0.714 CB 0.726 5 residues pruned to eliminate duplicates Z: 18 24.059 2.071 0.505 0.860 0.941 0.824 CB 1.463 18 residues pruned to eliminate duplicates Z: 11 5.773 1.934 0.283 0.271 0.700 0.500 CB 1.364 10 residues pruned to eliminate duplicates Z: 17 24.349 2.143 0.415 0.895 1.000 0.938 CB 1.440 17 residues pruned to eliminate duplicates Z: 11 6.469 1.559 0.211 0.470 0.900 0.700 CB 1.241 Z: 8 3.564 2.041 0.175 0.463 0.571 0.286 CB 1.021 8 residues pruned to eliminate duplicates Z: 14 26.733 2.263 0.647 0.850 1.000 0.923 CA 1.473 14 residues pruned to eliminate duplicates Z: 7 10.165 1.900 0.493 0.635 1.000 0.500 CB 1.288 Z: 15 26.374 2.139 0.747 0.887 1.000 0.786 CB 1.360 15 residues pruned to eliminate duplicates Z: 10 4.928 1.376 0.367 0.515 1.000 0.667 CB 0.860 10 residues pruned to eliminate duplicates Z: 6 3.517 1.582 0.581 0.660 0.800 0.800 CB 0.678 Z: 13 5.520 1.792 0.359 0.418 0.833 0.417 CB 0.856 13 residues pruned to eliminate duplicates Z: 19 17.482 2.045 0.429 0.440 0.889 0.611 CA 1.688 19 residues pruned to eliminate duplicates Z: 6 14.911 2.111 0.456 0.813 1.000 0.800 CA 1.653 Z: 16 35.620 2.117 1.132 0.870 1.000 0.867 CB 1.487 16 residues pruned to eliminate duplicates Z: 15 24.838 2.096 0.843 0.849 0.929 0.571 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 13.009 1.707 0.922 0.551 0.857 0.643 CB 1.177 8 residues pruned to eliminate duplicates Z: 18 24.100 2.060 0.566 0.856 1.000 0.765 CB 1.337 18 residues pruned to eliminate duplicates Z: 28 18.891 1.928 0.319 0.650 0.926 0.741 CB 1.343 28 residues pruned to eliminate duplicates Z: 14 18.334 2.110 0.321 0.632 1.000 0.615 CB 1.611 14 residues pruned to eliminate duplicates Z: 8 6.543 1.807 0.301 0.375 0.857 0.571 CA 1.403 7 residues pruned to eliminate duplicates Z: 9 2.825 1.346 0.346 0.282 0.750 0.500 CB 0.940 Z: 13 23.776 2.184 0.852 0.896 0.917 0.917 CB 1.325 13 residues pruned to eliminate duplicates Z: 10 6.650 1.589 0.742 0.613 0.778 0.778 CB 0.925 10 residues pruned to eliminate duplicates Z: 7 5.197 1.880 0.171 0.276 0.833 0.333 CB 1.490 7 residues pruned to eliminate duplicates Z: 18 15.558 1.790 0.603 0.639 0.941 0.471 CB 1.227 18 residues pruned to eliminate duplicates Z: 7 7.396 1.913 0.284 0.763 1.000 0.667 CB 0.973 10 residues pruned to eliminate duplicates Z: 10 10.637 2.001 0.270 0.565 1.000 0.667 CA 1.310 10 residues pruned to eliminate duplicates Z: 17 23.460 2.156 0.252 0.908 1.000 0.938 CB 1.544 17 residues pruned to eliminate duplicates Z: 8 8.628 1.938 0.305 0.550 0.857 0.571 CB 1.433 7 residues pruned to eliminate duplicates Z: 14 22.489 2.211 0.662 0.793 0.923 0.769 CA 1.422 14 residues pruned to eliminate duplicates Z: 14 7.841 1.712 0.354 0.478 0.846 0.385 CB 1.133 15 residues pruned to eliminate duplicates Z: 21 23.724 2.164 0.498 0.730 0.950 0.850 CB 1.400 36 residues pruned to eliminate duplicates Z: 19 16.500 2.016 0.500 0.476 0.889 0.667 CA 1.482 26 residues pruned to eliminate duplicates Z: 9 6.841 1.688 0.472 0.416 0.875 0.500 N 1.214 9 residues pruned to eliminate duplicates Z: 16 5.202 1.596 0.299 0.242 0.733 0.267 CB 1.190 Z: 7 6.178 1.963 0.019 0.696 0.833 0.833 N 1.265 7 residues pruned to eliminate duplicates Z: 9 7.007 1.761 0.367 0.365 0.875 0.500 CB 1.360 9 residues pruned to eliminate duplicates Z: 16 33.718 2.081 1.041 0.849 1.000 0.600 CB 1.520 16 residues pruned to eliminate duplicates Z: 15 12.063 2.058 0.156 0.500 0.929 0.429 CB 1.459 15 residues pruned to eliminate duplicates Z: 15 20.290 1.980 0.755 0.784 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 6 3.399 1.618 0.537 0.325 0.800 0.400 CB 0.926 6 residues pruned to eliminate duplicates Z: 8 3.877 1.696 0.128 0.395 0.714 0.429 C 1.199 Z: 14 15.136 2.152 0.143 0.618 0.923 0.692 CB 1.654 14 residues pruned to eliminate duplicates Z: 17 21.144 2.101 0.497 0.875 0.938 0.812 CB 1.304 17 residues pruned to eliminate duplicates Z: 7 6.514 1.878 0.516 0.424 0.833 0.500 CB 1.214 Z: 6 8.775 1.948 0.226 0.697 1.000 0.600 CA 1.372 6 residues pruned to eliminate duplicates Z: 6 2.288 1.658 -0.315 0.552 0.800 0.600 N 1.071 Z: 7 5.937 1.942 0.352 0.603 0.667 0.667 N 1.255 Z: 6 2.104 1.655 0.448 0.147 0.800 0.200 CB 0.759 Z: 8 14.279 1.930 0.694 0.701 1.000 1.000 CB 1.375 8 residues pruned to eliminate duplicates Z: 13 12.802 1.845 0.734 0.406 0.917 0.667 CB 1.391 27 residues pruned to eliminate duplicates Z: 14 19.918 2.231 0.226 0.654 1.000 0.615 CA 1.750 14 residues pruned to eliminate duplicates Z: 6 3.521 1.511 0.341 0.479 0.800 0.600 N 0.992 Z: 15 30.298 2.134 1.140 0.918 0.929 0.857 CB 1.347 15 residues pruned to eliminate duplicates Z: 14 7.425 1.625 0.484 0.437 0.692 0.385 O 1.316 14 residues pruned to eliminate duplicates Z: 11 14.718 1.948 0.602 0.585 0.900 0.600 CA 1.527 11 residues pruned to eliminate duplicates Z: 14 22.619 2.064 0.886 0.802 1.000 0.692 CB 1.237 Z: 12 7.225 1.381 0.397 0.803 0.909 0.636 CA 0.954 Z: 17 25.481 2.088 0.753 0.888 0.938 0.688 CB 1.337 17 residues pruned to eliminate duplicates Z: 17 10.482 1.900 0.520 0.438 0.750 0.625 N 1.291 18 residues pruned to eliminate duplicates Z: 16 32.967 2.061 1.129 0.884 1.000 0.733 CB 1.401 16 residues pruned to eliminate duplicates Z: 15 23.451 2.114 0.493 0.868 1.000 0.714 CA 1.451 15 residues pruned to eliminate duplicates Z: 12 5.590 1.515 0.496 0.427 0.909 0.545 CB 0.882 Z: 17 27.995 2.142 0.874 0.888 0.938 0.688 CB 1.340 17 residues pruned to eliminate duplicates Z: 11 6.477 1.783 0.604 0.552 0.800 0.500 CB 0.851 11 residues pruned to eliminate duplicates Z: 8 3.837 1.941 -0.059 0.379 0.857 0.429 CB 1.055 Z: 8 4.630 2.007 0.162 0.523 0.857 0.714 CB 0.856 8 residues pruned to eliminate duplicates 6 1.550 1.432 0.372 0.296 0.400 0.400 N 1.108 ? Z: 12 5.093 1.579 0.283 0.303 0.909 0.455 CB 1.040 12 residues pruned to eliminate duplicates Z: 18 10.118 1.731 0.717 0.457 0.647 0.235 CB 1.333 18 residues pruned to eliminate duplicates Z: 7 4.038 1.935 0.090 0.530 1.000 0.833 CB 0.759 Using tripeptides from previous cycle as seeds Z: 6 4.132 1.493 0.329 0.392 1.000 0.400 CB 1.045 6 1.459 1.808 -0.185 0.210 0.800 0.600 CB 0.780 ? Z: 6 7.989 1.765 0.408 0.646 1.000 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 6 7.979 1.944 0.478 0.357 1.000 0.400 N 1.450 6 residues pruned to eliminate duplicates Z: 14 8.615 1.563 0.806 0.588 0.769 0.462 CB 1.011 18 residues pruned to eliminate duplicates Z: 8 6.074 1.600 0.680 0.481 0.714 0.429 CA 1.219 8 residues pruned to eliminate duplicates Z: 14 6.543 1.725 0.277 0.232 0.846 0.615 CB 1.330 14 residues pruned to eliminate duplicates Z: 25 13.512 1.901 0.713 0.447 0.708 0.417 CB 1.262 25 residues pruned to eliminate duplicates Z: 9 2.043 1.514 0.191 0.077 0.625 0.125 N 1.111 Z: 9 3.837 1.269 0.283 0.426 0.875 0.750 C 1.029 3 residues pruned to eliminate duplicates Z: 6 2.974 1.829 0.269 0.131 0.600 0.200 CA 1.513 6 residues pruned to eliminate duplicates Z: 23 23.709 2.138 0.487 0.653 0.909 0.545 CB 1.517 23 residues pruned to eliminate duplicates Z: 24 21.259 2.067 0.372 0.649 0.957 0.696 CB 1.421 24 residues pruned to eliminate duplicates Z: 26 20.853 2.004 0.506 0.616 0.880 0.600 CB 1.407 26 residues pruned to eliminate duplicates Z: 22 26.176 2.189 0.560 0.676 0.952 0.667 CB 1.493 22 residues pruned to eliminate duplicates Z: 26 22.350 2.019 0.562 0.583 1.000 0.600 CB 1.308 26 residues pruned to eliminate duplicates Z: 24 25.476 2.112 0.499 0.667 1.000 0.609 CB 1.439 24 residues pruned to eliminate duplicates Z: 15 27.018 2.099 1.083 0.825 0.857 0.857 CB 1.455 15 residues pruned to eliminate duplicates Z: 23 27.187 2.128 0.622 0.644 1.000 0.682 CB 1.468 23 residues pruned to eliminate duplicates Z: 24 23.240 2.071 0.676 0.630 0.870 0.652 CB 1.420 24 residues pruned to eliminate duplicates Z: 21 23.890 2.189 0.587 0.636 0.900 0.650 CB 1.505 22 residues pruned to eliminate duplicates Z: 17 23.478 1.933 0.830 0.818 0.938 0.625 CB 1.342 17 residues pruned to eliminate duplicates Z: 24 27.784 2.097 0.700 0.676 0.957 0.652 CB 1.445 24 residues pruned to eliminate duplicates Z: 15 30.884 2.101 1.166 0.824 0.929 0.571 CB 1.476 15 residues pruned to eliminate duplicates Z: 25 26.889 2.033 0.809 0.648 0.917 0.542 CB 1.419 25 residues pruned to eliminate duplicates Z: 27 26.424 1.972 0.643 0.662 0.962 0.654 CB 1.431 27 residues pruned to eliminate duplicates Z: 23 26.916 2.124 0.797 0.690 0.909 0.727 CB 1.390 23 residues pruned to eliminate duplicates Z: 28 26.494 1.967 0.747 0.648 0.963 0.593 CB 1.342 28 residues pruned to eliminate duplicates Z: 20 18.519 2.050 0.391 0.509 0.947 0.684 CA 1.558 20 residues pruned to eliminate duplicates Z: 7 3.069 1.632 0.418 0.282 0.667 0.333 CA 1.039 7 residues pruned to eliminate duplicates Z: 22 17.201 1.956 0.483 0.394 0.905 0.476 CA 1.600 21 residues pruned to eliminate duplicates Z: 6 5.760 1.845 0.348 0.303 0.800 0.600 CA 1.611 6 residues pruned to eliminate duplicates Z: 16 16.301 2.210 0.396 0.531 0.800 0.533 CB 1.654 16 residues pruned to eliminate duplicates Z: 16 15.474 2.104 0.292 0.510 0.933 0.467 CB 1.558 16 residues pruned to eliminate duplicates Z: 15 12.737 2.151 0.230 0.454 0.857 0.500 CB 1.573 15 residues pruned to eliminate duplicates Z: 13 15.490 2.222 0.161 0.548 1.000 0.583 CB 1.654 13 residues pruned to eliminate duplicates Z: 15 13.487 2.114 0.190 0.507 0.929 0.500 CB 1.532 15 residues pruned to eliminate duplicates Z: 13 19.525 2.250 0.282 0.638 1.000 0.667 CB 1.716 13 residues pruned to eliminate duplicates Z: 6 6.110 1.891 0.336 0.414 1.000 0.600 CA 1.182 Z: 7 4.888 1.673 0.226 0.322 0.833 0.500 N 1.420 7 residues pruned to eliminate duplicates Z: 12 15.314 2.322 0.147 0.521 1.000 0.545 CB 1.698 12 residues pruned to eliminate duplicates Z: 14 14.959 2.196 0.203 0.593 0.923 0.462 CB 1.555 14 residues pruned to eliminate duplicates Z: 13 17.169 2.128 0.405 0.595 0.917 0.667 CB 1.651 13 residues pruned to eliminate duplicates Z: 7 9.990 2.228 0.409 0.620 0.833 0.500 N 1.392 7 residues pruned to eliminate duplicates Z: 6 6.817 1.902 0.208 0.465 1.000 0.600 CA 1.375 6 residues pruned to eliminate duplicates Z: 7 12.482 2.196 0.365 0.641 1.000 0.500 CA 1.489 7 residues pruned to eliminate duplicates Z: 18 25.876 2.094 0.588 0.870 0.941 0.941 CB 1.463 18 residues pruned to eliminate duplicates Z: 21 24.517 2.050 0.495 0.756 1.000 0.750 CB 1.423 21 residues pruned to eliminate duplicates Z: 19 26.577 2.125 0.596 0.788 1.000 0.833 CB 1.434 19 residues pruned to eliminate duplicates Z: 18 24.887 2.087 0.507 0.853 1.000 0.765 CB 1.418 18 residues pruned to eliminate duplicates Z: 20 21.976 2.096 0.472 0.757 1.000 0.789 CB 1.300 19 residues pruned to eliminate duplicates Z: 18 22.725 2.055 0.461 0.852 0.941 0.765 CB 1.443 18 residues pruned to eliminate duplicates Z: 19 25.449 2.135 0.635 0.781 1.000 0.722 CB 1.341 20 residues pruned to eliminate duplicates Z: 17 28.799 2.173 0.753 0.856 0.938 0.875 CB 1.486 17 residues pruned to eliminate duplicates Z: 17 30.257 2.140 0.706 0.880 1.000 0.812 CB 1.502 17 residues pruned to eliminate duplicates Z: 19 22.644 2.144 0.553 0.812 0.944 0.722 CB 1.293 19 residues pruned to eliminate duplicates Z: 19 23.825 2.149 0.564 0.790 0.944 0.778 CB 1.372 19 residues pruned to eliminate duplicates Z: 20 23.117 2.103 0.526 0.751 1.000 0.684 CB 1.321 20 residues pruned to eliminate duplicates Z: 19 24.022 2.155 0.449 0.808 1.000 0.833 CB 1.386 19 residues pruned to eliminate duplicates Z: 20 21.943 2.086 0.481 0.726 1.000 0.737 CB 1.329 20 residues pruned to eliminate duplicates Z: 20 21.003 2.089 0.577 0.759 0.895 0.789 CB 1.299 20 residues pruned to eliminate duplicates Z: 17 19.837 2.015 0.687 0.686 0.875 0.625 CA 1.406 17 residues pruned to eliminate duplicates Z: 16 20.323 2.100 0.771 0.669 0.867 0.667 CA 1.393 16 residues pruned to eliminate duplicates Z: 14 19.760 2.210 0.628 0.732 0.846 0.615 CA 1.462 14 residues pruned to eliminate duplicates Z: 16 17.811 2.131 0.724 0.620 0.733 0.667 CA 1.524 16 residues pruned to eliminate duplicates Z: 18 20.082 2.092 0.632 0.666 0.882 0.647 CB 1.387 18 residues pruned to eliminate duplicates Z: 15 26.181 2.228 0.736 0.723 0.929 0.643 CA 1.593 15 residues pruned to eliminate duplicates Z: 14 22.081 2.185 0.713 0.715 0.846 0.538 CB 1.592 14 residues pruned to eliminate duplicates Z: 15 19.589 2.227 0.811 0.717 0.786 0.500 CB 1.357 15 residues pruned to eliminate duplicates Z: 16 17.282 2.142 0.785 0.693 0.800 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 18 22.449 2.127 0.842 0.613 0.882 0.412 CB 1.415 20 residues pruned to eliminate duplicates Z: 16 20.342 2.076 0.853 0.833 0.933 0.600 CB 1.098 16 residues pruned to eliminate duplicates Z: 14 27.239 2.196 0.765 0.788 1.000 0.692 CB 1.514 14 residues pruned to eliminate duplicates 133 residues left after pruning, divided into chains as follows: A: 15 B: 21 C: 23 D: 21 E: 15 F: 7 G: 18 H: 13 CC for partial structure against native data = 24.31 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.645, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.804 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.729, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.728, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.725, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1221 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 27.272 2.129 0.563 0.887 1.000 0.941 CB 1.433 B: 23 15.961 2.087 0.456 0.371 0.864 0.591 CB 1.489 C: 15 13.939 2.071 0.254 0.514 0.929 0.500 CB 1.523 D: 23 15.141 2.050 0.363 0.347 0.864 0.591 CB 1.580 24 residues pruned to eliminate duplicates E: 15 13.582 2.048 0.211 0.474 1.000 0.643 CB 1.502 15 residues pruned to eliminate duplicates F: 17 33.017 2.196 0.794 0.901 1.000 0.875 CB 1.495 18 residues pruned to eliminate duplicates G: 17 33.277 2.207 0.730 0.890 1.000 0.875 CB 1.567 17 residues pruned to eliminate duplicates H: 22 15.759 2.126 0.396 0.370 0.857 0.476 CB 1.554 22 residues pruned to eliminate duplicates I: 12 6.536 1.831 0.421 0.347 0.727 0.364 CA 1.229 J: 15 24.483 2.152 0.889 0.829 0.857 0.714 CB 1.412 K: 16 25.001 2.037 0.851 0.769 0.933 0.800 CB 1.446 16 residues pruned to eliminate duplicates L: 15 24.852 2.098 0.862 0.798 0.857 0.714 CB 1.529 14 residues pruned to eliminate duplicates M: 14 23.995 2.224 0.755 0.869 1.000 0.846 CB 1.246 N: 19 28.550 2.069 0.677 0.847 1.000 0.778 CB 1.441 19 residues pruned to eliminate duplicates O: 16 24.737 2.042 0.605 0.877 1.000 0.867 CA 1.415 16 residues pruned to eliminate duplicates P: 17 29.616 2.200 0.647 0.877 1.000 0.875 CB 1.484 17 residues pruned to eliminate duplicates Q: 18 23.547 2.062 0.699 0.841 0.941 0.824 CB 1.292 18 residues pruned to eliminate duplicates R: 15 22.927 2.230 0.182 0.881 1.000 1.000 CA 1.684 15 residues pruned to eliminate duplicates S: 28 21.055 1.889 0.614 0.561 0.889 0.556 CB 1.410 19 residues pruned to eliminate duplicates T: 17 30.301 2.163 0.747 0.845 1.000 0.812 CB 1.491 17 residues pruned to eliminate duplicates U: 10 11.765 1.899 0.691 0.483 0.889 0.667 CB 1.398 V: 13 16.466 1.697 0.637 0.837 1.000 0.833 CA 1.279 W: 6 2.582 1.956 0.387 0.492 1.000 0.600 CB 0.429 X: 14 11.298 2.145 0.052 0.449 0.923 0.615 CB 1.585 14 residues pruned to eliminate duplicates Y: 6 6.784 1.802 0.614 0.425 0.800 0.400 CA 1.410 Z: 15 27.253 2.113 0.702 0.896 0.929 0.857 CB 1.563 15 residues pruned to eliminate duplicates Z: 14 23.111 2.193 0.697 0.855 1.000 0.923 CB 1.271 14 residues pruned to eliminate duplicates Z: 15 23.324 2.138 0.667 0.856 1.000 0.786 CA 1.290 14 residues pruned to eliminate duplicates Z: 12 10.627 1.853 0.456 0.449 0.909 0.818 CB 1.376 Z: 15 26.074 2.135 0.792 0.892 1.000 0.857 CB 1.309 16 residues pruned to eliminate duplicates Z: 16 29.293 2.043 0.834 0.853 1.000 0.800 CA 1.491 16 residues pruned to eliminate duplicates Z: 25 17.588 1.974 0.468 0.411 0.917 0.458 CB 1.484 23 residues pruned to eliminate duplicates Z: 11 6.974 1.563 0.220 0.496 0.900 0.600 CB 1.289 Z: 10 18.390 2.008 0.684 0.886 1.000 1.000 CB 1.308 9 residues pruned to eliminate duplicates Z: 8 7.474 1.512 0.566 0.810 1.000 0.857 CB 0.911 Z: 19 25.295 2.063 0.605 0.845 0.944 0.778 CB 1.418 18 residues pruned to eliminate duplicates Z: 15 29.828 2.159 0.863 0.866 0.929 0.786 CB 1.562 15 residues pruned to eliminate duplicates Z: 8 19.913 2.087 1.065 0.720 1.000 0.714 CB 1.432 Z: 9 4.399 1.831 0.343 0.340 0.750 0.250 CB 1.004 Z: 21 11.688 2.055 0.333 0.382 0.800 0.550 CB 1.353 20 residues pruned to eliminate duplicates Z: 8 10.247 1.792 0.854 0.567 0.857 0.714 CB 1.274 11 residues pruned to eliminate duplicates Z: 16 31.567 2.044 1.070 0.901 0.933 0.867 CB 1.473 15 residues pruned to eliminate duplicates Z: 18 29.877 2.143 0.569 0.878 1.000 0.882 CB 1.564 17 residues pruned to eliminate duplicates Z: 10 10.543 2.002 0.215 0.541 1.000 0.889 CB 1.388 9 residues pruned to eliminate duplicates Z: 18 30.007 2.135 0.719 0.868 1.000 0.824 CB 1.450 18 residues pruned to eliminate duplicates Z: 15 10.608 1.856 0.548 0.389 0.786 0.571 CB 1.413 17 residues pruned to eliminate duplicates Z: 17 11.274 1.912 0.095 0.498 1.000 0.750 CB 1.349 17 residues pruned to eliminate duplicates Z: 13 12.039 1.665 0.579 0.765 0.917 0.750 CA 1.140 13 residues pruned to eliminate duplicates Z: 11 16.302 1.819 0.737 0.790 1.000 0.800 CA 1.265 11 residues pruned to eliminate duplicates Z: 14 4.896 1.673 0.308 0.257 0.769 0.385 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 5.731 2.015 -0.237 0.764 0.800 0.800 C 1.649 Z: 12 9.054 1.974 0.188 0.648 0.909 0.545 CB 1.115 6 residues pruned to eliminate duplicates Z: 21 17.290 2.062 0.542 0.387 0.850 0.500 CB 1.612 21 residues pruned to eliminate duplicates Z: 7 3.780 1.901 -0.240 0.790 1.000 0.667 CB 0.828 7 residues pruned to eliminate duplicates Z: 14 19.861 2.204 0.474 0.848 1.000 0.846 CB 1.258 14 residues pruned to eliminate duplicates Z: 13 4.004 1.694 -0.012 0.431 0.833 0.417 CB 0.891 13 residues pruned to eliminate duplicates Z: 8 14.604 1.940 0.516 0.856 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 6.260 2.020 0.395 0.414 0.857 0.714 CB 1.072 9 residues pruned to eliminate duplicates Z: 13 14.389 1.956 0.824 0.628 0.750 0.667 CB 1.376 13 residues pruned to eliminate duplicates Z: 7 7.493 1.858 0.641 0.761 0.833 0.667 CB 0.955 7 residues pruned to eliminate duplicates Z: 12 13.203 2.019 0.150 0.677 0.909 0.545 CB 1.602 12 residues pruned to eliminate duplicates Z: 9 20.582 1.974 1.277 0.724 1.000 1.000 CB 1.323 9 residues pruned to eliminate duplicates Z: 17 27.826 2.189 0.532 0.895 1.000 0.938 CB 1.487 17 residues pruned to eliminate duplicates Z: 7 7.280 2.177 0.007 0.305 1.000 0.167 CB 1.684 7 residues pruned to eliminate duplicates Z: 11 7.998 1.732 0.669 0.411 0.800 0.500 CB 1.200 10 residues pruned to eliminate duplicates Z: 21 13.628 1.987 0.258 0.394 0.900 0.500 CB 1.514 21 residues pruned to eliminate duplicates Z: 8 13.321 1.874 0.660 0.721 1.000 0.429 CB 1.326 8 residues pruned to eliminate duplicates Z: 13 10.497 1.754 0.460 0.554 0.833 0.667 CA 1.346 13 residues pruned to eliminate duplicates Z: 6 6.963 1.771 -0.051 0.702 1.000 1.000 CB 1.541 6 residues pruned to eliminate duplicates Z: 16 14.444 1.910 0.424 0.827 1.000 0.733 CB 1.033 16 residues pruned to eliminate duplicates Z: 17 31.182 2.202 0.675 0.888 1.000 0.938 CB 1.523 18 residues pruned to eliminate duplicates Z: 12 6.151 1.791 0.373 0.390 0.727 0.273 CB 1.166 12 residues pruned to eliminate duplicates Z: 18 26.795 2.152 0.430 0.884 1.000 0.941 CA 1.526 18 residues pruned to eliminate duplicates Z: 20 15.803 2.051 0.416 0.463 0.842 0.684 CB 1.539 25 residues pruned to eliminate duplicates Z: 15 35.091 1.994 1.145 0.892 1.000 0.643 CB 1.575 15 residues pruned to eliminate duplicates Z: 8 2.858 1.436 0.259 0.284 0.857 0.429 N 0.889 Z: 8 6.707 1.729 0.331 0.591 0.714 0.714 CB 1.414 Z: 15 15.902 2.070 0.584 0.872 0.929 0.571 CB 1.017 15 residues pruned to eliminate duplicates Z: 20 12.136 2.124 0.195 0.450 0.737 0.526 CB 1.568 20 residues pruned to eliminate duplicates Z: 11 10.050 1.788 0.944 0.321 0.900 0.400 CB 1.236 11 residues pruned to eliminate duplicates 7 1.654 1.613 -0.071 0.444 0.833 0.500 CB 0.573 ? Z: 6 4.151 1.833 -0.171 0.396 1.000 0.600 CB 1.363 Z: 15 21.419 2.120 0.594 0.882 1.000 0.857 CB 1.225 15 residues pruned to eliminate duplicates Z: 11 3.951 1.709 0.266 0.387 0.700 0.300 CB 0.929 Z: 15 11.913 1.903 0.423 0.447 0.857 0.786 CB 1.449 11 residues pruned to eliminate duplicates Z: 11 8.226 2.012 0.010 0.752 1.000 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 21 15.662 2.069 0.337 0.371 0.900 0.550 CB 1.615 21 residues pruned to eliminate duplicates 6 1.965 1.632 -0.080 0.120 0.800 0.400 CB 1.180 ? Z: 11 10.072 1.851 0.868 0.572 0.800 0.600 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 13.236 2.038 0.332 0.782 1.000 1.000 N 1.701 7 1.110 1.506 -0.072 0.325 0.333 0.333 CB 1.178 ? Z: 19 21.571 2.124 0.479 0.808 0.944 0.833 CB 1.311 19 residues pruned to eliminate duplicates Z: 7 4.144 1.740 0.819 0.333 0.833 0.333 CB 0.770 Z: 12 7.850 1.861 0.350 0.427 0.818 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 15 8.811 2.008 0.054 0.411 0.929 0.429 CB 1.316 15 residues pruned to eliminate duplicates Z: 15 18.133 2.110 0.583 0.855 1.000 0.786 CB 1.070 15 residues pruned to eliminate duplicates Z: 8 8.256 1.757 0.360 0.416 1.000 0.571 CA 1.426 8 residues pruned to eliminate duplicates 7 0.840 1.391 0.121 0.147 0.667 0.167 CB 0.510 ? Z: 14 18.426 2.197 0.426 0.842 1.000 0.692 CA 1.216 14 residues pruned to eliminate duplicates Z: 13 13.324 2.204 -0.060 0.638 1.000 0.667 CB 1.631 13 residues pruned to eliminate duplicates Z: 17 34.080 1.992 1.095 0.869 1.000 0.812 CB 1.491 17 residues pruned to eliminate duplicates Z: 8 5.512 1.858 0.121 0.494 0.857 0.571 CA 1.174 8 residues pruned to eliminate duplicates Z: 19 21.338 2.074 0.901 0.644 0.889 0.444 CB 1.254 19 residues pruned to eliminate duplicates Z: 15 15.511 1.596 0.736 0.782 0.929 0.786 CB 1.256 13 residues pruned to eliminate duplicates Z: 11 12.910 1.932 0.476 0.570 0.900 0.700 CB 1.487 11 residues pruned to eliminate duplicates Z: 19 18.091 1.827 0.720 0.630 0.944 0.500 CB 1.272 24 residues pruned to eliminate duplicates Z: 8 4.153 1.606 0.486 0.084 0.857 0.286 CB 1.312 8 residues pruned to eliminate duplicates Z: 14 11.855 2.172 0.001 0.541 1.000 0.846 CB 1.454 14 residues pruned to eliminate duplicates Z: 6 6.750 1.922 -0.074 0.739 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 11 8.641 1.625 0.388 0.459 0.900 0.500 CB 1.404 Z: 10 10.523 1.825 0.355 0.835 0.889 0.889 CA 1.195 10 residues pruned to eliminate duplicates Z: 16 7.441 1.597 0.582 0.325 0.667 0.133 O 1.383 19 residues pruned to eliminate duplicates Z: 14 23.098 2.135 0.889 0.823 1.000 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 14 22.046 2.120 0.612 0.842 1.000 0.692 CA 1.333 14 residues pruned to eliminate duplicates Z: 25 18.575 1.905 0.558 0.528 0.917 0.542 CB 1.356 25 residues pruned to eliminate duplicates Z: 14 5.992 1.780 0.671 0.293 0.769 0.385 CB 0.916 12 residues pruned to eliminate duplicates Z: 6 2.442 1.373 0.318 0.306 0.800 0.800 CB 0.936 Z: 7 2.812 1.302 0.477 0.541 0.833 0.333 CB 0.688 Z: 19 23.596 2.096 0.734 0.714 1.000 0.667 CB 1.261 18 residues pruned to eliminate duplicates Z: 11 5.398 1.605 0.328 0.305 0.900 0.300 CB 1.106 Z: 16 16.117 2.063 0.263 0.522 1.000 0.733 CB 1.563 16 residues pruned to eliminate duplicates Z: 15 10.871 1.711 0.619 0.615 0.786 0.643 CB 1.198 15 residues pruned to eliminate duplicates Z: 12 11.492 1.852 0.440 0.500 1.000 0.455 CB 1.300 13 residues pruned to eliminate duplicates Z: 9 8.435 1.749 0.404 0.582 0.875 0.625 CB 1.283 11 residues pruned to eliminate duplicates Z: 15 22.482 2.117 0.633 0.839 1.000 0.929 CB 1.298 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.316 1.660 0.316 0.449 0.800 0.400 CB 1.164 Z: 7 6.636 1.729 0.803 0.230 0.833 0.500 CA 1.428 7 residues pruned to eliminate duplicates Z: 9 14.370 2.012 1.007 0.547 0.875 0.875 CB 1.374 9 residues pruned to eliminate duplicates Z: 15 13.333 1.818 0.559 0.524 1.000 0.714 CB 1.227 15 residues pruned to eliminate duplicates Z: 12 15.196 1.908 0.831 0.455 1.000 0.545 CB 1.373 12 residues pruned to eliminate duplicates Z: 27 14.010 1.796 0.500 0.444 0.808 0.538 CB 1.337 27 residues pruned to eliminate duplicates Z: 16 10.269 1.867 0.511 0.381 0.800 0.533 CB 1.334 16 residues pruned to eliminate duplicates Z: 14 11.166 1.957 0.341 0.452 0.923 0.615 CB 1.343 14 residues pruned to eliminate duplicates Z: 17 13.987 1.834 0.589 0.362 0.938 0.688 CB 1.484 17 residues pruned to eliminate duplicates Z: 34 21.679 1.945 0.615 0.475 0.939 0.606 CB 1.312 32 residues pruned to eliminate duplicates Z: 6 5.441 1.552 0.173 0.598 1.000 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 7 5.134 1.854 0.727 0.191 0.667 0.500 CB 1.421 7 residues pruned to eliminate duplicates Z: 15 9.276 1.843 0.295 0.395 0.857 0.714 CB 1.354 15 residues pruned to eliminate duplicates Z: 17 9.597 1.840 0.573 0.360 0.812 0.688 CB 1.185 17 residues pruned to eliminate duplicates Z: 26 17.134 1.817 0.602 0.496 0.880 0.560 CB 1.344 26 residues pruned to eliminate duplicates Z: 11 20.637 1.802 1.282 0.835 0.900 0.600 CA 1.320 11 residues pruned to eliminate duplicates Z: 11 12.962 1.902 0.719 0.740 0.800 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 15 11.686 1.767 0.474 0.601 0.857 0.500 CB 1.270 13 residues pruned to eliminate duplicates Z: 11 12.440 1.800 0.480 0.830 0.900 0.700 CA 1.233 11 residues pruned to eliminate duplicates Z: 12 10.327 1.836 0.365 0.628 0.818 0.545 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 9.911 1.863 0.372 0.621 0.818 0.545 CB 1.275 12 residues pruned to eliminate duplicates Z: 27 12.839 1.825 0.345 0.465 0.808 0.615 CB 1.316 27 residues pruned to eliminate duplicates Z: 16 11.674 1.744 0.453 0.552 0.867 0.533 CB 1.304 16 residues pruned to eliminate duplicates Z: 18 23.725 2.012 0.465 0.715 1.000 0.765 CB 1.607 18 residues pruned to eliminate duplicates Z: 20 23.684 2.157 0.542 0.686 0.895 0.684 CB 1.540 20 residues pruned to eliminate duplicates Z: 23 25.531 2.093 0.581 0.690 0.909 0.773 CA 1.520 23 residues pruned to eliminate duplicates Z: 25 22.507 2.007 0.704 0.566 0.875 0.458 CB 1.440 25 residues pruned to eliminate duplicates Z: 22 24.183 2.037 0.840 0.609 0.857 0.667 CB 1.481 22 residues pruned to eliminate duplicates Z: 24 24.485 2.058 0.739 0.621 0.870 0.565 CB 1.464 24 residues pruned to eliminate duplicates Z: 25 26.625 2.003 0.870 0.619 0.917 0.667 CB 1.415 25 residues pruned to eliminate duplicates Z: 23 30.854 2.103 0.861 0.664 0.955 0.636 CB 1.512 23 residues pruned to eliminate duplicates Z: 36 29.719 2.043 0.697 0.561 0.943 0.514 CB 1.449 36 residues pruned to eliminate duplicates Z: 31 26.787 2.070 0.522 0.588 0.967 0.433 CB 1.476 31 residues pruned to eliminate duplicates Z: 22 22.155 2.062 0.753 0.636 0.857 0.333 CB 1.374 22 residues pruned to eliminate duplicates Z: 23 28.306 2.087 0.916 0.635 0.909 0.682 CB 1.463 23 residues pruned to eliminate duplicates Z: 20 32.427 2.183 0.857 0.782 0.947 0.526 CB 1.511 20 residues pruned to eliminate duplicates Z: 23 20.451 1.982 0.878 0.619 0.864 0.500 CB 1.212 23 residues pruned to eliminate duplicates Z: 23 25.948 2.093 0.722 0.690 0.909 0.636 CB 1.419 23 residues pruned to eliminate duplicates Z: 23 18.508 2.002 0.473 0.464 0.864 0.500 CA 1.607 24 residues pruned to eliminate duplicates Z: 6 2.572 1.765 0.368 0.278 0.600 0.200 CA 1.021 6 residues pruned to eliminate duplicates Z: 20 17.146 2.034 0.336 0.486 0.895 0.526 CB 1.641 20 residues pruned to eliminate duplicates Z: 24 17.393 2.036 0.439 0.398 0.913 0.478 CB 1.509 24 residues pruned to eliminate duplicates Z: 6 7.798 1.808 0.486 0.461 1.000 0.400 CA 1.351 6 residues pruned to eliminate duplicates Z: 23 19.065 2.094 0.460 0.403 0.909 0.545 CB 1.620 23 residues pruned to eliminate duplicates Z: 24 14.963 1.920 0.438 0.487 0.826 0.522 CA 1.386 24 residues pruned to eliminate duplicates Z: 24 18.823 2.027 0.462 0.424 0.913 0.565 CB 1.570 24 residues pruned to eliminate duplicates Z: 19 17.654 2.173 0.402 0.441 0.889 0.556 CB 1.632 19 residues pruned to eliminate duplicates Z: 26 13.132 1.980 0.411 0.353 0.800 0.360 CB 1.378 26 residues pruned to eliminate duplicates Z: 23 15.796 2.079 0.330 0.408 0.864 0.500 CB 1.554 23 residues pruned to eliminate duplicates Z: 22 17.164 2.040 0.440 0.415 0.905 0.667 CB 1.540 22 residues pruned to eliminate duplicates Z: 24 14.044 2.061 0.457 0.380 0.783 0.565 CB 1.417 24 residues pruned to eliminate duplicates Z: 23 13.638 2.025 0.453 0.392 0.727 0.500 CB 1.523 23 residues pruned to eliminate duplicates Z: 23 16.048 2.035 0.457 0.383 0.818 0.636 CB 1.596 23 residues pruned to eliminate duplicates Z: 22 14.655 2.072 0.353 0.389 0.810 0.476 CA 1.585 22 residues pruned to eliminate duplicates Z: 8 6.244 1.742 1.021 0.288 0.714 0.286 CB 1.190 9 residues pruned to eliminate duplicates Z: 6 6.278 1.909 0.038 0.477 1.000 0.400 CA 1.451 6 residues pruned to eliminate duplicates Z: 13 14.337 2.231 0.077 0.531 1.000 0.667 CB 1.672 13 residues pruned to eliminate duplicates Z: 15 13.935 2.049 0.249 0.518 1.000 0.429 CB 1.429 15 residues pruned to eliminate duplicates Z: 16 12.941 2.036 0.223 0.515 0.867 0.667 CB 1.527 16 residues pruned to eliminate duplicates Z: 6 5.382 1.854 0.314 0.306 1.000 0.400 N 1.226 Z: 19 32.628 2.149 0.716 0.787 1.000 0.778 CB 1.620 19 residues pruned to eliminate duplicates Z: 20 24.001 2.157 0.344 0.765 1.000 0.684 CB 1.501 20 residues pruned to eliminate duplicates Z: 43 22.300 2.032 0.277 0.578 0.905 0.786 CB 1.359 61 residues pruned to eliminate duplicates Z: 19 26.481 2.194 0.535 0.798 0.944 0.833 CB 1.511 Z: 17 28.825 2.198 0.519 0.876 1.000 0.875 CB 1.569 17 residues pruned to eliminate duplicates Z: 18 30.471 2.154 0.769 0.854 1.000 0.882 CB 1.432 18 residues pruned to eliminate duplicates Z: 17 31.123 2.176 0.740 0.851 1.000 0.750 CB 1.521 17 residues pruned to eliminate duplicates Z: 20 24.343 2.133 0.471 0.760 0.947 0.684 CB 1.490 20 residues pruned to eliminate duplicates Z: 19 27.186 2.167 0.532 0.825 0.944 0.778 CB 1.543 19 residues pruned to eliminate duplicates Z: 19 27.036 2.170 0.593 0.770 1.000 0.778 CB 1.452 19 residues pruned to eliminate duplicates Z: 18 32.266 2.209 0.747 0.794 1.000 0.765 CB 1.568 18 residues pruned to eliminate duplicates Z: 17 36.210 2.189 0.914 0.888 1.000 0.938 CB 1.557 19 residues pruned to eliminate duplicates Z: 18 29.757 2.090 0.684 0.863 1.000 0.824 CB 1.505 18 residues pruned to eliminate duplicates Z: 22 22.938 2.022 0.604 0.710 1.000 0.571 CB 1.276 22 residues pruned to eliminate duplicates Z: 19 30.053 2.166 0.704 0.795 1.000 0.778 CB 1.482 17 residues pruned to eliminate duplicates Z: 18 30.750 2.113 0.970 0.830 1.000 0.765 CB 1.347 18 residues pruned to eliminate duplicates Z: 20 21.572 2.058 0.719 0.669 0.842 0.684 CB 1.421 20 residues pruned to eliminate duplicates Z: 20 20.297 2.046 0.862 0.637 0.842 0.737 CB 1.277 20 residues pruned to eliminate duplicates Z: 20 22.055 2.039 0.835 0.682 0.842 0.526 CB 1.359 17 residues pruned to eliminate duplicates Z: 15 25.252 2.156 1.093 0.826 1.000 0.643 CB 1.128 15 residues pruned to eliminate duplicates Z: 20 19.820 2.070 0.770 0.639 0.842 0.474 CB 1.294 20 residues pruned to eliminate duplicates Z: 20 20.458 2.049 0.964 0.633 0.842 0.421 CB 1.222 20 residues pruned to eliminate duplicates Z: 17 24.399 2.175 0.865 0.678 0.938 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 26 19.555 2.038 0.791 0.565 0.720 0.480 CB 1.398 37 residues pruned to eliminate duplicates Z: 15 20.974 2.142 0.840 0.872 0.929 0.500 CB 1.116 15 residues pruned to eliminate duplicates Z: 19 20.518 2.092 0.692 0.667 0.944 0.500 CB 1.240 19 residues pruned to eliminate duplicates Z: 19 22.870 2.137 0.822 0.673 0.889 0.556 CB 1.328 19 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 23 D: 37 E: 19 F: 48 CC for partial structure against native data = 25.16 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.727, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.732, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.732, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.731, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.729, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1234 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 9.839 2.059 -0.029 0.513 0.923 0.308 CB 1.459 B: 18 26.220 2.118 0.605 0.898 1.000 0.824 CB 1.338 C: 11 26.553 2.109 0.810 0.887 1.000 0.900 N 1.586 11 residues pruned to eliminate duplicates D: 21 15.509 2.104 0.423 0.415 0.850 0.500 CB 1.489 E: 20 16.346 2.110 0.506 0.402 0.789 0.579 CB 1.658 21 residues pruned to eliminate duplicates F: 18 15.793 2.138 0.261 0.549 0.824 0.529 CB 1.644 18 residues pruned to eliminate duplicates G: 16 28.403 2.070 0.780 0.873 1.000 0.733 CB 1.449 H: 17 14.145 1.952 0.413 0.473 0.938 0.688 CB 1.405 14 residues pruned to eliminate duplicates I: 17 32.304 2.158 0.757 0.859 1.000 0.750 CA 1.567 18 residues pruned to eliminate duplicates J: 15 19.013 2.247 0.318 0.532 0.929 0.714 CB 1.791 15 residues pruned to eliminate duplicates K: 18 31.082 2.103 0.889 0.889 0.941 0.882 CB 1.451 18 residues pruned to eliminate duplicates L: 15 18.250 2.014 0.412 0.630 1.000 0.714 CB 1.517 15 residues pruned to eliminate duplicates M: 7 15.931 2.189 0.366 0.824 1.000 0.667 N 1.642 N: 16 30.804 2.034 0.872 0.871 1.000 0.800 CA 1.523 16 residues pruned to eliminate duplicates O: 15 16.242 2.040 0.378 0.533 1.000 0.643 CB 1.495 16 residues pruned to eliminate duplicates P: 16 22.948 2.047 0.693 0.852 0.933 0.733 CB 1.356 16 residues pruned to eliminate duplicates Q: 16 24.765 2.075 0.797 0.830 1.000 0.800 CB 1.290 16 residues pruned to eliminate duplicates R: 16 23.726 2.056 0.741 0.838 0.933 0.733 CB 1.371 16 residues pruned to eliminate duplicates S: 35 28.216 2.124 0.406 0.621 0.941 0.618 CB 1.536 31 residues pruned to eliminate duplicates T: 14 21.503 2.156 0.826 0.877 1.000 0.923 CB 1.100 U: 15 25.207 2.121 0.882 0.870 0.929 0.786 CB 1.328 15 residues pruned to eliminate duplicates V: 18 27.235 2.085 0.600 0.888 1.000 0.882 CA 1.428 18 residues pruned to eliminate duplicates W: 7 8.706 2.125 0.285 0.426 0.833 0.833 CB 1.687 7 residues pruned to eliminate duplicates X: 6 3.201 1.633 0.344 0.415 0.800 0.400 N 0.891 Y: 14 16.400 1.673 0.700 0.774 1.000 0.692 CB 1.255 Z: 19 16.697 1.849 0.760 0.437 1.000 0.500 CB 1.290 Z: 15 26.189 2.130 0.661 0.904 1.000 0.929 CB 1.409 15 residues pruned to eliminate duplicates Z: 16 17.755 2.024 0.372 0.791 0.867 0.867 CB 1.476 16 residues pruned to eliminate duplicates Z: 17 32.207 2.102 0.829 0.860 1.000 0.688 CA 1.540 17 residues pruned to eliminate duplicates Z: 14 8.327 1.772 0.329 0.410 0.846 0.692 CB 1.274 Z: 14 18.151 2.175 0.447 0.874 1.000 0.846 CB 1.165 14 residues pruned to eliminate duplicates Z: 13 11.724 1.779 0.307 0.813 0.917 0.833 CA 1.209 13 residues pruned to eliminate duplicates Z: 10 9.456 1.600 0.641 0.726 0.778 0.667 N 1.259 Z: 15 16.380 2.143 0.335 0.497 0.929 0.643 CA 1.653 15 residues pruned to eliminate duplicates Z: 10 5.190 1.657 0.805 0.276 0.667 0.556 CB 1.119 9 residues pruned to eliminate duplicates Z: 13 19.896 2.142 0.702 0.847 0.917 0.750 CB 1.276 13 residues pruned to eliminate duplicates Z: 9 18.819 2.049 0.910 0.878 0.875 0.875 CB 1.411 11 residues pruned to eliminate duplicates Z: 16 20.385 2.092 0.800 0.840 1.000 0.733 CB 1.043 15 residues pruned to eliminate duplicates Z: 15 12.505 2.009 0.219 0.507 0.929 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 30 13.489 1.941 0.075 0.484 0.862 0.517 CB 1.415 20 residues pruned to eliminate duplicates Z: 19 12.767 2.114 0.100 0.460 0.833 0.667 CB 1.617 19 residues pruned to eliminate duplicates Z: 7 10.308 1.935 1.014 0.406 0.833 0.667 CB 1.431 8 residues pruned to eliminate duplicates Z: 14 21.809 2.106 0.656 0.854 1.000 0.923 CB 1.281 14 residues pruned to eliminate duplicates Z: 14 17.862 2.068 0.399 0.590 1.000 0.692 CB 1.572 14 residues pruned to eliminate duplicates Z: 6 3.680 1.777 -0.051 0.641 0.800 0.600 C 1.069 Z: 8 7.222 1.640 0.343 0.653 1.000 0.571 CA 1.075 Z: 21 12.389 2.035 0.330 0.374 0.750 0.450 CB 1.562 21 residues pruned to eliminate duplicates Z: 14 19.655 2.170 0.610 0.791 1.000 0.692 CA 1.208 14 residues pruned to eliminate duplicates Z: 16 31.478 2.208 0.750 0.890 0.933 0.867 CB 1.621 16 residues pruned to eliminate duplicates Z: 12 11.346 2.156 0.257 0.509 0.818 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 7 6.657 1.954 0.095 0.756 1.000 0.500 CB 1.011 5 residues pruned to eliminate duplicates Z: 21 11.201 2.021 0.208 0.413 0.750 0.550 CB 1.498 21 residues pruned to eliminate duplicates Z: 15 11.748 1.898 0.298 0.490 1.000 0.714 CB 1.287 14 residues pruned to eliminate duplicates Z: 16 13.282 1.929 0.293 0.481 0.933 0.667 CB 1.502 16 residues pruned to eliminate duplicates Z: 8 5.496 1.925 -0.083 0.686 1.000 0.714 CB 0.993 Z: 6 7.190 1.926 0.221 0.543 1.000 0.400 CA 1.311 6 residues pruned to eliminate duplicates Z: 12 8.342 1.824 0.336 0.468 0.818 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 14 14.726 2.059 0.242 0.532 1.000 0.692 CB 1.548 14 residues pruned to eliminate duplicates Z: 26 22.839 1.991 0.651 0.667 0.920 0.840 CB 1.294 18 residues pruned to eliminate duplicates Z: 9 16.174 2.107 0.439 0.736 0.875 0.875 CA 1.743 9 residues pruned to eliminate duplicates Z: 7 6.663 1.841 0.105 0.557 1.000 0.833 CB 1.264 6 residues pruned to eliminate duplicates Z: 25 16.229 1.979 0.586 0.559 0.833 0.458 CB 1.196 24 residues pruned to eliminate duplicates Z: 7 10.725 1.978 0.322 0.745 1.000 0.167 CB 1.345 7 residues pruned to eliminate duplicates Z: 6 2.523 1.194 0.633 0.445 1.000 0.400 CA 0.613 Z: 6 2.636 1.418 0.628 0.714 0.600 0.600 CB 0.701 Z: 16 27.240 2.133 0.795 0.894 1.000 0.733 CB 1.318 16 residues pruned to eliminate duplicates Z: 13 7.302 1.796 0.306 0.332 0.833 0.417 CB 1.297 13 residues pruned to eliminate duplicates Z: 13 15.372 1.686 0.860 0.794 0.917 0.500 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 14.666 1.725 0.602 0.790 1.000 0.900 CA 1.301 11 residues pruned to eliminate duplicates Z: 35 23.846 2.032 0.536 0.581 0.941 0.618 CB 1.288 50 residues pruned to eliminate duplicates Z: 10 6.680 1.948 0.012 0.361 1.000 0.444 CB 1.311 Z: 15 12.950 1.878 0.432 0.494 0.929 0.357 CA 1.395 15 residues pruned to eliminate duplicates Z: 15 30.282 2.144 1.195 0.919 0.929 0.643 CB 1.305 15 residues pruned to eliminate duplicates Z: 16 32.176 2.062 0.913 0.923 1.000 0.867 CB 1.480 16 residues pruned to eliminate duplicates Z: 13 12.055 1.952 0.618 0.387 0.833 0.667 CA 1.491 13 residues pruned to eliminate duplicates Z: 17 30.738 1.985 0.939 0.886 1.000 0.750 CB 1.441 17 residues pruned to eliminate duplicates Z: 39 20.650 1.812 0.704 0.519 0.895 0.474 CB 1.190 28 residues pruned to eliminate duplicates Z: 8 18.631 1.935 0.718 0.843 1.000 1.000 CA 1.577 8 residues pruned to eliminate duplicates Z: 17 14.528 1.920 0.632 0.470 0.875 0.625 CB 1.365 17 residues pruned to eliminate duplicates Z: 15 10.774 1.979 0.260 0.496 0.786 0.500 CB 1.475 15 residues pruned to eliminate duplicates Z: 12 14.947 1.728 0.402 0.843 1.000 0.909 CB 1.386 12 residues pruned to eliminate duplicates Z: 17 14.091 1.969 0.314 0.519 0.938 0.625 CB 1.425 17 residues pruned to eliminate duplicates Z: 16 31.191 2.064 1.021 0.901 1.000 0.867 CB 1.378 16 residues pruned to eliminate duplicates 7 1.480 1.426 0.347 0.249 0.833 0.500 CB 0.504 ? Z: 9 12.175 1.966 0.573 0.774 0.875 0.750 CB 1.249 9 residues pruned to eliminate duplicates Z: 10 11.193 1.992 0.456 0.575 0.778 0.667 CB 1.539 9 residues pruned to eliminate duplicates Z: 6 4.308 1.758 0.263 0.590 0.800 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 18 26.463 2.096 0.571 0.874 1.000 0.824 CB 1.419 18 residues pruned to eliminate duplicates Z: 19 12.127 1.782 0.593 0.551 0.833 0.556 CB 1.150 19 residues pruned to eliminate duplicates Z: 9 5.937 1.627 0.417 0.476 0.750 0.750 CA 1.244 7 residues pruned to eliminate duplicates Z: 13 18.056 1.785 0.979 0.781 0.917 0.417 CA 1.257 13 residues pruned to eliminate duplicates Z: 9 15.490 1.858 1.001 0.765 1.000 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 29 16.106 1.805 0.604 0.508 0.821 0.571 CB 1.268 29 residues pruned to eliminate duplicates Z: 15 15.382 2.044 0.681 0.861 1.000 0.857 CB 0.879 Z: 11 15.662 1.906 0.654 0.788 0.900 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 23 27.315 2.115 0.603 0.726 0.909 0.818 CB 1.542 23 residues pruned to eliminate duplicates Z: 16 28.104 2.075 0.822 0.900 1.000 0.867 CB 1.371 16 residues pruned to eliminate duplicates Z: 6 2.014 1.615 -0.132 0.483 0.600 0.400 CB 1.090 Z: 9 3.264 1.720 0.066 0.359 0.625 0.375 CB 1.171 9 residues pruned to eliminate duplicates Z: 17 26.632 2.047 0.721 0.879 0.938 0.750 CB 1.461 17 residues pruned to eliminate duplicates Z: 6 2.232 1.468 0.226 0.479 0.800 0.800 N 0.708 6 residues pruned to eliminate duplicates Z: 28 16.769 1.810 0.522 0.500 0.926 0.519 CB 1.265 27 residues pruned to eliminate duplicates Z: 14 10.087 1.936 0.436 0.517 1.000 0.538 CB 0.989 14 residues pruned to eliminate duplicates Z: 16 25.894 2.107 0.524 0.897 1.000 1.000 CB 1.491 16 residues pruned to eliminate duplicates Z: 19 22.036 2.050 0.437 0.814 0.944 0.833 CB 1.421 19 residues pruned to eliminate duplicates 7 1.311 1.284 0.034 0.239 0.833 0.500 CB 0.655 ? Z: 20 19.187 2.066 0.829 0.666 0.842 0.632 CB 1.187 15 residues pruned to eliminate duplicates Z: 8 4.821 1.769 0.113 0.564 0.857 0.714 CB 1.015 Z: 10 21.184 2.037 0.778 0.818 1.000 0.778 CA 1.479 10 residues pruned to eliminate duplicates Z: 14 9.193 1.732 0.593 0.566 0.769 0.615 N 1.127 14 residues pruned to eliminate duplicates Z: 15 11.683 2.012 0.646 0.403 0.857 0.643 CB 1.218 15 residues pruned to eliminate duplicates Z: 6 3.721 1.458 0.487 0.496 0.800 0.200 CB 0.962 Z: 24 13.987 1.832 0.620 0.496 0.826 0.391 CB 1.195 24 residues pruned to eliminate duplicates Z: 7 9.750 1.916 0.143 0.724 1.000 0.500 CB 1.484 14 residues pruned to eliminate duplicates Z: 9 4.810 1.513 0.477 0.348 0.750 0.625 N 1.196 Z: 10 8.774 1.710 0.680 0.579 0.889 0.333 CB 1.062 10 residues pruned to eliminate duplicates Z: 10 15.768 2.208 0.412 0.841 1.000 0.778 CB 1.257 10 residues pruned to eliminate duplicates Z: 9 10.322 1.785 0.599 0.771 1.000 0.875 CB 1.006 9 residues pruned to eliminate duplicates Z: 9 6.954 1.775 0.797 0.427 0.750 0.375 CB 1.109 9 residues pruned to eliminate duplicates Z: 15 24.421 2.145 0.561 0.915 1.000 0.929 CB 1.377 15 residues pruned to eliminate duplicates Z: 9 7.922 1.912 0.610 0.367 0.750 0.375 CA 1.399 9 residues pruned to eliminate duplicates Z: 10 6.592 1.590 0.305 0.581 0.778 0.444 CB 1.261 Z: 6 4.665 1.893 0.141 0.388 0.800 0.400 CB 1.360 Z: 11 14.592 1.860 0.723 0.631 0.900 0.700 CA 1.415 11 residues pruned to eliminate duplicates Z: 14 7.681 1.733 0.353 0.372 0.846 0.462 CB 1.230 14 residues pruned to eliminate duplicates Z: 14 8.764 1.794 0.346 0.558 0.846 0.692 CB 1.124 14 residues pruned to eliminate duplicates Z: 14 8.577 1.846 0.484 0.471 0.692 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 17 12.661 1.895 0.300 0.425 1.000 0.438 CB 1.389 37 residues pruned to eliminate duplicates Z: 6 2.105 1.373 0.427 0.375 0.800 0.400 CB 0.687 Z: 17 31.226 2.107 0.817 0.879 1.000 0.938 CB 1.479 17 residues pruned to eliminate duplicates Z: 17 29.632 2.122 0.722 0.889 1.000 0.875 CB 1.460 17 residues pruned to eliminate duplicates Z: 10 3.923 1.370 0.257 0.316 0.778 0.444 N 1.197 Using tripeptides from previous cycle as seeds Z: 7 6.047 1.513 1.101 0.312 0.833 0.500 N 1.148 16 residues pruned to eliminate duplicates Z: 18 17.392 1.898 0.900 0.419 0.941 0.706 CB 1.352 19 residues pruned to eliminate duplicates Z: 7 5.113 1.796 0.444 0.405 0.667 0.500 N 1.334 7 residues pruned to eliminate duplicates Z: 19 14.187 1.892 0.692 0.384 0.833 0.556 CB 1.418 19 residues pruned to eliminate duplicates Z: 13 16.445 2.094 0.631 0.447 0.917 0.667 CB 1.600 13 residues pruned to eliminate duplicates Z: 19 15.325 1.881 0.689 0.409 0.889 0.611 CB 1.407 19 residues pruned to eliminate duplicates Z: 14 14.576 1.991 0.650 0.468 0.846 0.538 CB 1.501 14 residues pruned to eliminate duplicates Z: 20 14.625 1.865 0.659 0.406 0.895 0.579 CB 1.338 20 residues pruned to eliminate duplicates Z: 10 5.349 1.605 0.363 0.532 0.778 0.667 CA 1.015 10 residues pruned to eliminate duplicates Z: 7 6.046 1.803 0.066 0.617 0.833 0.500 CB 1.380 7 residues pruned to eliminate duplicates Z: 9 7.353 1.732 0.459 0.576 0.875 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 5.925 1.667 0.445 0.644 0.833 0.833 CA 1.054 7 residues pruned to eliminate duplicates Z: 19 16.427 2.041 0.355 0.512 0.889 0.556 CB 1.558 31 residues pruned to eliminate duplicates Z: 6 8.328 1.887 0.655 0.330 1.000 0.600 N 1.437 7 residues pruned to eliminate duplicates Z: 6 4.777 1.462 1.101 0.238 1.000 0.000 N 0.942 Z: 8 9.127 1.787 0.710 0.439 0.857 0.286 CA 1.403 6 residues pruned to eliminate duplicates Z: 6 4.820 1.733 0.234 0.401 1.000 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 17 11.163 1.937 0.160 0.521 0.938 0.500 CB 1.297 17 residues pruned to eliminate duplicates Z: 6 2.844 1.890 0.340 0.254 0.800 0.400 CA 0.832 6 residues pruned to eliminate duplicates Z: 36 28.155 2.124 0.433 0.643 0.914 0.714 CB 1.496 36 residues pruned to eliminate duplicates Z: 37 22.666 2.029 0.291 0.598 0.917 0.667 CB 1.433 37 residues pruned to eliminate duplicates Z: 19 16.631 2.086 0.330 0.472 0.889 0.500 CA 1.636 19 residues pruned to eliminate duplicates Z: 37 25.239 2.041 0.407 0.613 0.889 0.556 CB 1.481 37 residues pruned to eliminate duplicates Z: 11 7.940 1.956 0.237 0.342 0.900 0.600 CA 1.369 11 residues pruned to eliminate duplicates Z: 22 20.098 1.998 0.656 0.544 0.905 0.619 CA 1.403 22 residues pruned to eliminate duplicates Z: 36 31.672 2.101 0.505 0.656 0.943 0.714 CB 1.553 36 residues pruned to eliminate duplicates Z: 36 28.374 2.078 0.546 0.545 0.943 0.543 CB 1.516 36 residues pruned to eliminate duplicates Z: 35 30.435 2.135 0.462 0.650 0.941 0.765 CB 1.545 35 residues pruned to eliminate duplicates Z: 25 22.833 2.079 0.526 0.655 0.917 0.792 CB 1.388 25 residues pruned to eliminate duplicates Z: 37 25.764 2.051 0.454 0.621 0.889 0.722 CB 1.445 37 residues pruned to eliminate duplicates Z: 37 31.211 2.085 0.644 0.600 0.889 0.556 CB 1.551 37 residues pruned to eliminate duplicates Z: 24 23.475 2.107 0.518 0.652 0.913 0.609 CB 1.454 24 residues pruned to eliminate duplicates Z: 24 29.788 2.109 0.801 0.690 0.957 0.652 CB 1.436 24 residues pruned to eliminate duplicates Z: 24 31.010 2.113 0.776 0.708 0.957 0.739 CB 1.491 24 residues pruned to eliminate duplicates Z: 37 29.726 2.057 0.564 0.611 0.944 0.528 CB 1.468 37 residues pruned to eliminate duplicates Z: 37 30.098 2.049 0.626 0.646 0.917 0.472 CB 1.434 37 residues pruned to eliminate duplicates Z: 24 30.274 2.071 0.845 0.677 0.957 0.565 CB 1.467 24 residues pruned to eliminate duplicates Z: 18 26.530 2.113 1.012 0.733 0.882 0.471 CB 1.391 18 residues pruned to eliminate duplicates Z: 39 25.499 2.020 0.550 0.583 0.895 0.500 CB 1.363 39 residues pruned to eliminate duplicates Z: 24 29.533 2.095 0.766 0.709 0.957 0.609 CB 1.439 24 residues pruned to eliminate duplicates Z: 36 28.312 2.086 0.572 0.625 0.886 0.571 CB 1.465 36 residues pruned to eliminate duplicates Z: 24 32.344 2.088 0.773 0.758 0.957 0.652 CB 1.514 24 residues pruned to eliminate duplicates Z: 21 24.019 2.073 0.414 0.715 1.000 0.650 CB 1.509 21 residues pruned to eliminate duplicates Z: 18 26.547 2.230 0.375 0.785 1.000 0.765 CA 1.634 18 residues pruned to eliminate duplicates Z: 32 26.023 2.003 0.578 0.607 0.903 0.645 CB 1.479 55 residues pruned to eliminate duplicates Z: 19 23.886 1.963 0.647 0.864 1.000 0.778 CB 1.276 19 residues pruned to eliminate duplicates Z: 20 25.247 2.153 0.539 0.756 0.947 0.737 CB 1.469 20 residues pruned to eliminate duplicates Z: 20 29.668 2.171 0.685 0.784 0.947 0.789 CB 1.531 20 residues pruned to eliminate duplicates Z: 19 30.120 2.218 0.606 0.798 0.944 0.833 CB 1.626 19 residues pruned to eliminate duplicates Z: 20 28.113 2.162 0.626 0.764 0.947 0.684 CB 1.532 20 residues pruned to eliminate duplicates Z: 20 25.512 2.148 0.555 0.749 0.947 0.789 CB 1.480 20 residues pruned to eliminate duplicates Z: 19 28.453 2.203 0.668 0.792 0.944 0.778 CB 1.495 19 residues pruned to eliminate duplicates Z: 20 31.491 2.141 0.875 0.729 0.947 0.632 CB 1.547 20 residues pruned to eliminate duplicates Z: 17 32.308 2.175 0.774 0.879 1.000 0.812 CB 1.519 17 residues pruned to eliminate duplicates Z: 20 27.876 2.128 0.669 0.769 0.947 0.789 CB 1.498 20 residues pruned to eliminate duplicates Z: 20 25.600 2.140 0.627 0.753 0.947 0.632 CB 1.421 20 residues pruned to eliminate duplicates Z: 19 28.588 2.222 0.678 0.750 0.944 0.722 CB 1.530 19 residues pruned to eliminate duplicates Z: 21 26.200 2.033 0.728 0.729 0.950 0.700 CB 1.428 21 residues pruned to eliminate duplicates Z: 20 26.282 2.146 0.640 0.761 0.947 0.737 CB 1.434 20 residues pruned to eliminate duplicates Z: 34 21.530 2.056 0.490 0.546 0.939 0.606 CB 1.245 34 residues pruned to eliminate duplicates Z: 18 17.428 2.188 0.698 0.657 0.824 0.706 CB 1.194 Z: 17 11.936 1.848 0.409 0.650 0.875 0.625 CB 1.139 17 residues pruned to eliminate duplicates Z: 17 20.063 2.242 0.769 0.713 0.875 0.688 CB 1.191 19 residues pruned to eliminate duplicates Z: 15 21.464 2.179 0.695 0.793 0.929 0.714 CB 1.294 13 residues pruned to eliminate duplicates Z: 14 22.302 2.182 0.780 0.866 1.000 0.769 CB 1.166 14 residues pruned to eliminate duplicates Z: 14 24.704 2.185 0.881 0.865 1.000 0.846 CB 1.222 14 residues pruned to eliminate duplicates Z: 15 19.843 2.116 0.880 0.851 1.000 0.786 CB 0.987 15 residues pruned to eliminate duplicates Z: 17 24.122 2.247 0.863 0.700 1.000 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 16 22.555 2.128 0.712 0.825 1.000 0.800 CA 1.206 16 residues pruned to eliminate duplicates Z: 20 18.313 2.111 0.676 0.641 0.842 0.632 CB 1.236 20 residues pruned to eliminate duplicates Z: 20 16.299 2.084 0.528 0.648 0.842 0.684 CB 1.214 20 residues pruned to eliminate duplicates Z: 18 19.921 2.194 0.546 0.736 0.824 0.706 CB 1.399 18 residues pruned to eliminate duplicates Z: 23 23.407 2.148 0.656 0.630 0.955 0.682 CB 1.300 17 residues pruned to eliminate duplicates Z: 14 17.884 2.115 0.456 0.738 1.000 0.923 CA 1.301 14 residues pruned to eliminate duplicates Z: 21 18.887 2.070 0.686 0.578 0.900 0.750 CB 1.247 21 residues pruned to eliminate duplicates Z: 19 18.396 2.104 0.549 0.628 0.889 0.778 CA 1.327 19 residues pruned to eliminate duplicates Z: 19 18.551 2.100 0.616 0.595 0.944 0.722 CA 1.245 19 residues pruned to eliminate duplicates Z: 49 22.020 1.986 0.460 0.492 0.833 0.604 CB 1.325 59 residues pruned to eliminate duplicates Z: 7 4.450 1.686 0.346 0.259 0.833 0.500 N 1.265 7 residues pruned to eliminate duplicates Z: 16 10.158 1.913 0.505 0.351 0.800 0.600 CB 1.338 16 residues pruned to eliminate duplicates Z: 19 11.551 1.845 0.524 0.305 0.889 0.556 CB 1.354 19 residues pruned to eliminate duplicates Z: 28 20.218 1.969 0.601 0.516 0.926 0.667 CB 1.312 28 residues pruned to eliminate duplicates Z: 29 17.433 1.950 0.465 0.514 0.857 0.500 CB 1.326 29 residues pruned to eliminate duplicates Z: 21 15.513 1.963 0.565 0.456 0.950 0.500 CB 1.243 21 residues pruned to eliminate duplicates Z: 28 21.403 1.944 0.651 0.568 0.889 0.556 CB 1.353 28 residues pruned to eliminate duplicates Z: 28 20.474 1.953 0.641 0.528 0.926 0.444 CB 1.291 28 residues pruned to eliminate duplicates Z: 7 9.172 1.931 0.649 0.587 0.833 0.500 CA 1.298 7 residues pruned to eliminate duplicates Z: 46 26.174 2.059 0.621 0.588 0.844 0.578 CB 1.272 23 residues pruned to eliminate duplicates Z: 13 13.227 1.757 0.859 0.761 0.833 0.333 CB 1.112 13 residues pruned to eliminate duplicates Z: 15 12.032 1.855 0.638 0.656 0.929 0.571 CB 0.986 15 residues pruned to eliminate duplicates Z: 15 15.555 1.901 0.626 0.661 1.000 0.429 CB 1.158 15 residues pruned to eliminate duplicates Z: 13 14.812 1.922 0.622 0.681 0.917 0.750 CB 1.267 13 residues pruned to eliminate duplicates Z: 15 15.016 1.871 0.538 0.613 0.929 0.571 CB 1.350 15 residues pruned to eliminate duplicates Z: 13 17.720 1.941 0.572 0.721 1.000 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 16 15.052 1.864 0.441 0.621 0.933 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 13 19.370 1.954 0.662 0.747 1.000 0.667 CA 1.381 13 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 7 B: 18 C: 6 D: 44 E: 49 CC for partial structure against native data = 23.35 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.741, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.743, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.740, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.738, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1217 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 249 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 15.360 2.101 0.241 0.589 1.000 0.769 CB 1.501 B: 7 11.208 2.156 0.329 0.607 1.000 1.000 CB 1.443 C: 17 32.910 2.152 0.721 0.894 1.000 0.938 CA 1.594 D: 9 12.721 1.997 0.428 0.721 1.000 0.750 CB 1.292 7 residues pruned to eliminate duplicates E: 17 27.214 2.155 0.713 0.866 0.938 0.875 CB 1.439 17 residues pruned to eliminate duplicates F: 13 14.915 2.139 0.172 0.608 1.000 0.667 CB 1.550 13 residues pruned to eliminate duplicates G: 19 25.809 2.011 0.691 0.795 0.889 0.667 CB 1.555 19 residues pruned to eliminate duplicates H: 13 14.938 2.120 0.245 0.627 1.000 0.667 CB 1.450 13 residues pruned to eliminate duplicates I: 11 10.234 2.075 0.222 0.647 1.000 0.800 CB 1.113 J: 13 15.476 2.023 0.273 0.591 1.000 0.833 CB 1.590 14 residues pruned to eliminate duplicates K: 14 25.875 2.232 0.674 0.868 1.000 0.846 CA 1.403 L: 7 17.179 2.234 0.528 0.680 1.000 0.833 CB 1.740 9 residues pruned to eliminate duplicates M: 14 19.033 2.165 0.747 0.810 0.923 0.615 CB 1.154 14 residues pruned to eliminate duplicates N: 12 10.916 2.043 0.181 0.713 0.909 0.727 CB 1.237 12 residues pruned to eliminate duplicates O: 48 28.254 2.080 0.583 0.530 0.872 0.617 CB 1.394 14 residues pruned to eliminate duplicates P: 18 27.624 2.097 0.630 0.829 1.000 0.824 CA 1.475 18 residues pruned to eliminate duplicates Q: 15 12.365 1.921 0.347 0.546 0.929 0.500 CB 1.316 15 residues pruned to eliminate duplicates R: 15 25.881 2.132 0.721 0.845 1.000 0.786 CA 1.401 13 residues pruned to eliminate duplicates S: 13 16.300 1.796 0.698 0.843 1.000 0.833 CA 1.148 13 residues pruned to eliminate duplicates T: 21 18.450 2.047 0.280 0.546 0.900 0.650 CA 1.673 13 residues pruned to eliminate duplicates U: 17 30.411 2.125 0.797 0.876 0.938 0.812 CB 1.543 17 residues pruned to eliminate duplicates V: 18 24.896 2.087 0.665 0.811 0.882 0.765 CB 1.501 18 residues pruned to eliminate duplicates W: 11 16.162 1.890 0.492 0.837 1.000 0.800 CA 1.356 11 residues pruned to eliminate duplicates X: 14 14.663 2.098 0.123 0.680 1.000 0.692 CB 1.464 14 residues pruned to eliminate duplicates Y: 6 2.396 1.841 -0.113 0.357 0.600 0.600 CA 1.276 Z: 14 20.025 2.192 0.454 0.859 1.000 0.923 CA 1.283 14 residues pruned to eliminate duplicates Z: 17 25.322 2.150 0.540 0.827 0.938 0.688 CB 1.537 17 residues pruned to eliminate duplicates Z: 15 23.698 2.132 0.722 0.827 1.000 0.857 CB 1.300 15 residues pruned to eliminate duplicates Z: 16 12.591 2.117 0.201 0.557 0.867 0.733 CB 1.395 17 residues pruned to eliminate duplicates Z: 13 5.849 1.863 0.303 0.374 0.917 0.583 CB 0.868 Z: 12 12.762 1.855 0.271 0.862 1.000 0.727 CA 1.198 12 residues pruned to eliminate duplicates Z: 21 13.327 1.933 0.533 0.382 0.850 0.450 CB 1.342 13 residues pruned to eliminate duplicates Z: 8 6.022 1.750 0.075 0.601 0.857 0.714 CB 1.282 Z: 10 6.111 1.717 0.575 0.348 0.778 0.444 N 1.142 Z: 16 9.778 2.062 0.186 0.446 0.867 0.533 CB 1.259 16 residues pruned to eliminate duplicates Z: 14 8.887 1.968 0.408 0.374 0.769 0.538 CB 1.323 14 residues pruned to eliminate duplicates Z: 15 12.096 1.838 0.343 0.541 1.000 0.571 CB 1.258 14 residues pruned to eliminate duplicates Z: 11 8.441 2.007 0.176 0.765 0.800 0.700 CA 1.118 11 residues pruned to eliminate duplicates Z: 9 13.943 2.013 0.511 0.613 1.000 0.625 N 1.457 9 residues pruned to eliminate duplicates Z: 13 9.300 2.007 0.435 0.355 0.750 0.333 CB 1.454 13 residues pruned to eliminate duplicates Z: 15 29.512 2.222 0.733 0.936 0.929 0.857 CB 1.536 15 residues pruned to eliminate duplicates Z: 7 17.381 2.246 0.348 0.836 1.000 1.000 N 1.754 7 residues pruned to eliminate duplicates Z: 14 18.648 2.152 0.679 0.871 0.923 0.846 CB 1.131 14 residues pruned to eliminate duplicates Z: 18 14.535 1.698 0.643 0.796 0.941 0.824 CB 1.036 Z: 17 13.055 1.962 0.728 0.407 0.812 0.500 CB 1.306 17 residues pruned to eliminate duplicates Z: 15 25.039 2.083 0.814 0.843 1.000 0.714 CB 1.319 15 residues pruned to eliminate duplicates Z: 6 4.844 1.676 0.645 0.486 0.600 0.600 O 1.328 Z: 7 6.104 1.435 0.293 0.605 1.000 0.667 CA 1.215 Z: 15 21.516 2.205 0.152 0.892 1.000 0.929 CA 1.626 15 residues pruned to eliminate duplicates Z: 17 13.960 1.964 0.648 0.492 0.875 0.625 CB 1.243 18 residues pruned to eliminate duplicates Z: 10 6.329 1.871 0.322 0.343 0.778 0.333 CB 1.301 10 residues pruned to eliminate duplicates Z: 19 21.279 1.982 0.559 0.835 0.944 0.722 CA 1.287 16 residues pruned to eliminate duplicates Z: 14 12.160 1.922 0.285 0.669 0.923 0.615 CB 1.266 14 residues pruned to eliminate duplicates Z: 16 12.064 1.979 0.460 0.376 0.867 0.533 CB 1.420 15 residues pruned to eliminate duplicates Z: 8 9.623 2.123 0.686 0.574 0.714 0.571 CB 1.325 8 residues pruned to eliminate duplicates Z: 16 14.197 1.735 0.802 0.880 0.933 0.800 CB 0.910 16 residues pruned to eliminate duplicates Z: 14 13.657 1.777 0.502 0.776 0.923 0.769 CB 1.206 14 residues pruned to eliminate duplicates Z: 13 16.337 1.835 0.438 0.879 1.000 0.917 CA 1.296 13 residues pruned to eliminate duplicates Z: 31 21.602 2.064 0.440 0.464 0.967 0.767 CB 1.424 15 residues pruned to eliminate duplicates Z: 20 17.627 2.023 0.453 0.508 0.842 0.579 CB 1.621 20 residues pruned to eliminate duplicates Z: 12 5.953 1.696 0.276 0.447 0.727 0.364 CB 1.204 Z: 6 5.448 1.747 0.533 0.283 1.000 0.400 CA 1.162 6 residues pruned to eliminate duplicates Z: 15 20.089 2.047 0.812 0.839 1.000 0.643 CB 1.081 15 residues pruned to eliminate duplicates Z: 17 11.428 1.840 0.374 0.484 0.938 0.562 CB 1.225 17 residues pruned to eliminate duplicates Z: 14 12.751 1.931 0.328 0.741 0.923 0.846 CA 1.204 14 residues pruned to eliminate duplicates Z: 16 33.510 2.235 0.967 0.916 0.933 0.800 CB 1.490 17 residues pruned to eliminate duplicates Z: 6 3.502 1.768 0.139 0.778 1.000 1.000 CB 0.609 Z: 16 12.709 1.763 0.844 0.788 0.867 0.733 CB 0.904 16 residues pruned to eliminate duplicates Z: 12 16.183 1.930 0.582 0.796 0.909 0.727 CA 1.356 12 residues pruned to eliminate duplicates Z: 35 22.512 2.024 0.506 0.559 0.912 0.471 CB 1.312 35 residues pruned to eliminate duplicates Z: 8 9.596 1.793 0.712 0.590 0.857 0.429 N 1.265 Z: 17 12.923 1.666 0.604 0.813 0.938 0.625 CB 0.982 17 residues pruned to eliminate duplicates Z: 11 19.774 2.008 0.652 0.896 1.000 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 14 17.896 2.210 0.371 0.866 1.000 0.846 CA 1.199 14 residues pruned to eliminate duplicates Z: 11 13.712 1.811 0.516 0.809 1.000 0.700 CA 1.206 11 residues pruned to eliminate duplicates Z: 20 15.369 1.949 0.525 0.459 0.947 0.684 CB 1.305 20 residues pruned to eliminate duplicates Z: 13 17.523 2.119 0.348 0.721 1.000 0.583 CB 1.450 13 residues pruned to eliminate duplicates Z: 13 17.159 1.993 0.507 0.810 1.000 0.750 CA 1.258 13 residues pruned to eliminate duplicates Z: 7 17.918 2.220 0.506 0.787 1.000 1.000 CB 1.701 Z: 8 4.479 1.739 0.333 0.346 0.714 0.429 CB 1.209 Z: 15 12.210 1.796 0.487 0.853 0.929 0.643 CB 0.972 17 residues pruned to eliminate duplicates Z: 16 13.603 1.743 0.583 0.841 0.867 0.667 CB 1.095 16 residues pruned to eliminate duplicates Z: 8 5.377 1.732 0.292 0.587 0.714 0.429 CB 1.169 Z: 19 7.848 1.921 0.272 0.431 0.667 0.444 CB 1.220 26 residues pruned to eliminate duplicates Z: 11 9.929 1.933 0.621 0.443 0.800 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 9 3.595 1.500 0.577 0.455 0.625 0.250 C 0.900 9 residues pruned to eliminate duplicates Z: 14 10.904 2.132 0.140 0.499 0.923 0.538 CB 1.350 22 residues pruned to eliminate duplicates Z: 17 29.292 2.119 0.747 0.853 0.938 0.750 CB 1.560 17 residues pruned to eliminate duplicates Z: 19 27.288 2.056 0.644 0.862 1.000 0.722 CB 1.397 19 residues pruned to eliminate duplicates Z: 13 18.539 2.117 0.663 0.862 1.000 0.667 CB 1.116 13 residues pruned to eliminate duplicates Z: 8 9.500 1.892 0.191 0.647 1.000 0.429 CB 1.389 9 residues pruned to eliminate duplicates Z: 19 22.670 2.218 0.608 0.694 0.944 0.611 CB 1.328 19 residues pruned to eliminate duplicates Z: 21 17.162 2.001 0.389 0.487 0.900 0.600 CA 1.554 21 residues pruned to eliminate duplicates Z: 14 17.742 2.207 0.481 0.844 1.000 0.923 CA 1.120 14 residues pruned to eliminate duplicates Z: 14 14.485 1.861 0.560 0.885 1.000 0.769 CB 0.999 14 residues pruned to eliminate duplicates Z: 17 33.213 2.160 0.829 0.882 1.000 0.812 CB 1.520 16 residues pruned to eliminate duplicates Z: 13 12.354 2.076 0.125 0.586 0.917 0.667 CB 1.534 13 residues pruned to eliminate duplicates Z: 16 31.687 2.209 0.893 0.888 0.933 0.600 CB 1.510 16 residues pruned to eliminate duplicates Z: 15 13.088 1.748 0.870 0.814 1.000 0.643 CB 0.815 15 residues pruned to eliminate duplicates Z: 11 17.276 2.019 0.610 0.885 1.000 0.800 CA 1.214 11 residues pruned to eliminate duplicates Z: 11 11.878 1.905 0.548 0.581 0.800 0.500 CA 1.473 11 residues pruned to eliminate duplicates Z: 19 24.925 1.986 0.836 0.795 0.944 0.556 CB 1.317 19 residues pruned to eliminate duplicates Z: 9 5.053 1.827 0.388 0.438 0.625 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 20 15.975 1.925 0.740 0.511 0.947 0.737 CB 1.143 20 residues pruned to eliminate duplicates Z: 8 5.488 1.679 0.647 0.456 0.714 0.571 CB 1.099 4 residues pruned to eliminate duplicates Z: 17 13.624 1.718 0.883 0.782 0.938 0.688 CB 0.876 17 residues pruned to eliminate duplicates Z: 14 17.285 2.062 0.265 0.697 1.000 0.615 CB 1.535 15 residues pruned to eliminate duplicates Z: 19 23.032 2.041 0.579 0.779 0.889 0.667 CB 1.481 19 residues pruned to eliminate duplicates Z: 6 2.569 1.529 0.798 0.431 0.400 0.400 CA 1.122 Z: 19 22.797 2.263 0.590 0.672 0.889 0.611 CB 1.433 19 residues pruned to eliminate duplicates Z: 6 3.535 1.652 -0.267 0.633 1.000 0.600 CB 1.152 Z: 17 20.375 1.928 0.826 0.574 1.000 0.688 CB 1.348 20 residues pruned to eliminate duplicates Z: 6 2.275 1.547 0.035 0.160 0.800 0.400 N 1.205 Z: 10 10.841 1.826 0.706 0.717 0.778 0.778 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 5.460 1.613 0.411 0.406 0.750 0.500 CB 1.249 5 residues pruned to eliminate duplicates Z: 8 3.946 1.471 0.785 0.337 0.857 0.714 CB 0.791 Z: 7 6.490 1.788 -0.090 0.859 1.000 1.000 CB 1.198 Z: 15 15.641 1.937 0.595 0.639 0.857 0.714 CB 1.386 15 residues pruned to eliminate duplicates Z: 6 2.085 1.546 0.143 0.359 0.800 0.400 CB 0.768 Z: 9 2.277 1.085 0.506 0.186 0.875 0.625 CB 0.822 Z: 16 11.126 1.863 0.495 0.501 1.000 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 6 3.999 1.733 0.253 0.505 0.800 0.400 O 1.024 6 residues pruned to eliminate duplicates Z: 6 3.409 1.178 0.829 0.767 1.000 0.800 CB 0.558 Z: 6 2.730 1.331 0.700 0.384 1.000 0.600 CB 0.610 Z: 7 6.913 1.875 -0.200 0.784 1.000 0.833 CB 1.465 Z: 7 3.784 1.687 0.100 0.488 0.833 0.167 CB 1.011 6 1.376 1.535 0.409 0.100 0.600 0.600 CB 0.791 ? Z: 9 3.393 1.479 0.511 0.389 0.625 0.500 CB 0.967 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 17.095 2.220 0.395 0.788 1.000 0.667 CA 1.750 Z: 6 4.976 1.619 0.522 0.396 0.800 0.600 N 1.259 6 residues pruned to eliminate duplicates Z: 7 18.805 2.242 0.602 0.777 1.000 0.833 CB 1.673 7 residues pruned to eliminate duplicates Z: 6 7.385 2.026 0.572 0.459 0.800 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 8 16.886 2.048 0.636 0.747 1.000 0.714 CB 1.528 7 residues pruned to eliminate duplicates 6 1.966 1.644 0.385 0.100 0.800 0.200 CB 0.805 ? Z: 6 2.801 1.246 0.718 0.346 0.800 0.000 CA 0.864 Z: 6 3.552 1.663 -0.074 0.306 1.000 0.200 CA 1.280 11 residues pruned to eliminate duplicates Z: 7 4.454 1.571 0.679 0.343 0.833 0.667 N 0.982 7 residues pruned to eliminate duplicates Z: 20 14.799 1.974 0.639 0.440 0.947 0.579 CB 1.178 20 residues pruned to eliminate duplicates Z: 20 13.390 1.972 0.622 0.382 0.895 0.526 CB 1.218 20 residues pruned to eliminate duplicates Z: 20 16.744 1.997 0.691 0.424 0.947 0.579 CB 1.299 18 residues pruned to eliminate duplicates Z: 6 4.264 1.700 0.884 0.240 0.800 0.400 CA 1.006 6 residues pruned to eliminate duplicates Z: 18 14.238 1.899 0.626 0.473 0.824 0.588 CB 1.396 18 residues pruned to eliminate duplicates Z: 17 17.243 2.113 0.602 0.423 0.938 0.625 CB 1.472 18 residues pruned to eliminate duplicates Z: 7 4.029 1.663 0.566 0.385 0.667 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 20 14.987 2.004 0.550 0.414 0.947 0.579 CB 1.279 20 residues pruned to eliminate duplicates Z: 19 17.049 2.037 0.681 0.399 0.944 0.611 CB 1.382 19 residues pruned to eliminate duplicates Z: 6 4.472 2.090 -0.195 0.479 0.800 0.600 CA 1.517 6 residues pruned to eliminate duplicates Z: 16 12.433 2.142 0.155 0.560 0.867 0.667 CB 1.412 16 residues pruned to eliminate duplicates Z: 18 11.760 2.041 0.260 0.489 0.824 0.588 CB 1.361 18 residues pruned to eliminate duplicates Z: 6 5.212 2.067 0.358 0.285 0.800 0.400 CB 1.323 7 residues pruned to eliminate duplicates Z: 6 2.875 1.861 0.034 0.375 0.800 0.400 CB 0.955 6 residues pruned to eliminate duplicates Z: 14 15.609 2.119 0.226 0.709 0.923 0.769 CB 1.492 14 residues pruned to eliminate duplicates Z: 6 6.642 1.955 0.104 0.434 1.000 0.400 CB 1.473 6 residues pruned to eliminate duplicates Z: 12 17.952 2.149 0.264 0.656 1.000 0.636 CB 1.725 12 residues pruned to eliminate duplicates Z: 21 20.834 2.077 0.437 0.502 0.950 0.600 CA 1.640 20 residues pruned to eliminate duplicates Z: 6 2.903 1.844 0.678 0.192 0.600 0.400 CA 1.011 6 residues pruned to eliminate duplicates Z: 11 10.372 2.000 0.684 0.390 0.700 0.400 N 1.563 11 residues pruned to eliminate duplicates Z: 24 17.948 2.094 0.481 0.464 0.870 0.565 CB 1.439 24 residues pruned to eliminate duplicates Z: 23 18.853 2.066 0.635 0.490 0.818 0.455 CB 1.469 24 residues pruned to eliminate duplicates Z: 6 6.917 1.801 0.603 0.393 0.800 0.600 CB 1.499 6 residues pruned to eliminate duplicates Z: 11 11.502 2.079 0.948 0.463 0.700 0.500 N 1.333 11 residues pruned to eliminate duplicates Z: 21 13.979 2.076 0.316 0.393 0.850 0.450 CB 1.506 33 residues pruned to eliminate duplicates Z: 20 22.162 2.129 0.502 0.665 0.895 0.632 CB 1.526 20 residues pruned to eliminate duplicates Z: 25 21.313 1.950 0.617 0.611 0.833 0.542 CB 1.491 25 residues pruned to eliminate duplicates Z: 9 4.763 2.076 -0.229 0.446 1.000 0.375 CB 1.112 9 residues pruned to eliminate duplicates Z: 17 20.707 2.146 0.689 0.559 0.938 0.562 CB 1.438 17 residues pruned to eliminate duplicates Z: 24 23.714 2.073 0.511 0.702 0.913 0.696 CB 1.439 24 residues pruned to eliminate duplicates Z: 14 27.396 2.221 0.550 0.918 1.000 0.923 CA 1.557 14 residues pruned to eliminate duplicates Z: 23 28.156 2.144 0.552 0.714 0.955 0.773 CB 1.556 23 residues pruned to eliminate duplicates Z: 23 27.212 2.130 0.595 0.726 0.909 0.682 CB 1.532 24 residues pruned to eliminate duplicates Z: 17 31.086 2.168 0.760 0.859 1.000 0.812 CB 1.498 17 residues pruned to eliminate duplicates Z: 24 25.243 2.101 0.582 0.706 0.913 0.696 CB 1.438 24 residues pruned to eliminate duplicates Z: 22 17.952 2.062 0.426 0.552 0.905 0.476 CB 1.399 22 residues pruned to eliminate duplicates Z: 12 14.096 1.967 0.671 0.660 0.909 0.727 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 23.116 2.129 0.827 0.835 1.000 0.778 CB 1.484 9 residues pruned to eliminate duplicates Z: 19 29.467 2.077 0.813 0.858 1.000 0.667 CB 1.358 19 residues pruned to eliminate duplicates Z: 17 29.900 2.167 0.673 0.896 0.938 0.875 CB 1.575 17 residues pruned to eliminate duplicates Z: 10 20.507 2.038 1.037 0.731 0.889 0.778 CB 1.506 10 residues pruned to eliminate duplicates Z: 34 24.408 2.145 0.500 0.647 0.909 0.576 CB 1.266 34 residues pruned to eliminate duplicates Z: 36 25.422 2.101 0.638 0.599 0.857 0.486 CB 1.326 36 residues pruned to eliminate duplicates Z: 33 24.071 2.132 0.448 0.606 0.906 0.688 CB 1.376 33 residues pruned to eliminate duplicates Z: 35 26.189 2.139 0.542 0.667 0.941 0.618 CB 1.240 35 residues pruned to eliminate duplicates Z: 18 17.644 1.862 0.506 0.648 0.941 0.647 CB 1.413 18 residues pruned to eliminate duplicates Z: 16 13.549 1.947 0.348 0.596 0.867 0.600 CB 1.403 16 residues pruned to eliminate duplicates Z: 14 13.881 1.991 0.569 0.593 0.769 0.538 CB 1.466 14 residues pruned to eliminate duplicates Z: 35 23.409 2.084 0.465 0.628 0.882 0.588 CB 1.322 35 residues pruned to eliminate duplicates Z: 14 20.070 2.086 0.514 0.768 1.000 0.692 CB 1.391 14 residues pruned to eliminate duplicates Z: 15 16.678 2.010 0.440 0.719 0.929 0.643 CB 1.360 15 residues pruned to eliminate duplicates Z: 33 27.021 2.144 0.454 0.670 0.906 0.656 CB 1.445 33 residues pruned to eliminate duplicates Z: 34 22.075 2.148 0.405 0.654 0.818 0.485 CB 1.349 34 residues pruned to eliminate duplicates Z: 19 15.426 2.273 0.553 0.616 0.667 0.611 CB 1.385 19 residues pruned to eliminate duplicates Z: 19 20.710 2.232 0.654 0.669 0.889 0.667 CB 1.272 19 residues pruned to eliminate duplicates Z: 19 24.480 2.269 0.657 0.648 0.944 0.556 CB 1.415 19 residues pruned to eliminate duplicates Z: 22 19.091 2.129 0.512 0.618 0.905 0.571 CB 1.279 22 residues pruned to eliminate duplicates Z: 18 22.832 2.295 0.626 0.735 0.882 0.706 CB 1.362 18 residues pruned to eliminate duplicates Z: 20 20.853 2.244 0.652 0.670 0.842 0.632 CB 1.310 20 residues pruned to eliminate duplicates Z: 19 20.958 2.255 0.604 0.734 0.833 0.556 CB 1.328 19 residues pruned to eliminate duplicates Z: 19 18.649 2.269 0.540 0.663 0.833 0.667 CB 1.299 19 residues pruned to eliminate duplicates Z: 19 26.122 2.261 0.763 0.712 0.944 0.778 CB 1.349 19 residues pruned to eliminate duplicates Z: 19 23.785 2.287 0.668 0.708 0.833 0.667 CB 1.459 19 residues pruned to eliminate duplicates Z: 19 22.501 2.308 0.503 0.697 0.889 0.667 CB 1.436 19 residues pruned to eliminate duplicates Z: 20 20.379 2.212 0.559 0.699 0.842 0.526 CB 1.342 20 residues pruned to eliminate duplicates Z: 20 18.713 2.249 0.438 0.656 0.842 0.632 CB 1.364 20 residues pruned to eliminate duplicates Z: 19 23.004 2.232 0.747 0.743 0.833 0.667 CB 1.342 19 residues pruned to eliminate duplicates Z: 20 22.767 2.227 0.549 0.662 0.947 0.737 CB 1.375 20 residues pruned to eliminate duplicates Z: 19 22.715 2.266 0.526 0.677 0.889 0.667 CB 1.481 19 residues pruned to eliminate duplicates Z: 37 20.835 2.107 0.372 0.466 0.861 0.639 CB 1.444 37 residues pruned to eliminate duplicates Z: 13 17.410 2.312 0.314 0.769 1.000 0.667 CA 1.304 13 residues pruned to eliminate duplicates Z: 49 29.433 2.112 0.533 0.549 0.917 0.646 CB 1.364 35 residues pruned to eliminate duplicates Z: 6 4.039 1.349 0.680 0.604 0.800 0.800 C 0.903 6 residues pruned to eliminate duplicates Z: 51 30.242 2.076 0.603 0.551 0.940 0.640 CB 1.301 30 residues pruned to eliminate duplicates Z: 15 14.751 1.920 0.817 0.649 0.857 0.286 CB 1.147 15 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 8 B: 19 C: 7 D: 45 E: 49 CC for partial structure against native data = 23.26 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.584, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.671, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.748, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.743, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1244 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 237 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 9.860 1.919 0.163 0.514 0.923 0.615 CB 1.309 B: 14 23.406 2.188 0.652 0.820 0.923 0.846 CB 1.474 C: 6 12.371 2.077 0.688 0.583 1.000 0.600 CA 1.457 D: 17 29.333 2.133 0.856 0.864 1.000 0.688 CB 1.358 E: 21 13.615 2.009 0.470 0.415 0.850 0.700 CB 1.326 F: 12 9.864 2.159 -0.006 0.571 0.909 0.727 CB 1.422 12 residues pruned to eliminate duplicates G: 14 20.098 2.230 0.400 0.839 0.923 0.923 CA 1.445 15 residues pruned to eliminate duplicates H: 8 14.268 2.040 0.557 0.636 1.000 0.714 CA 1.495 I: 10 11.244 1.840 0.685 0.619 0.889 0.667 N 1.215 11 residues pruned to eliminate duplicates J: 17 34.724 2.169 0.878 0.893 1.000 0.750 CB 1.529 16 residues pruned to eliminate duplicates K: 16 29.142 2.063 0.959 0.870 1.000 0.667 CB 1.358 16 residues pruned to eliminate duplicates L: 12 13.464 2.107 0.289 0.640 0.909 0.727 CB 1.442 14 residues pruned to eliminate duplicates M: 17 9.131 1.895 0.201 0.486 0.875 0.562 CB 1.163 16 residues pruned to eliminate duplicates N: 7 6.588 1.994 0.442 0.407 0.833 0.500 CA 1.238 7 residues pruned to eliminate duplicates O: 15 24.393 2.208 0.672 0.802 0.929 0.786 CA 1.461 14 residues pruned to eliminate duplicates P: 17 24.985 2.119 0.645 0.822 0.875 0.750 CB 1.550 17 residues pruned to eliminate duplicates Q: 15 11.228 1.975 0.233 0.537 0.857 0.571 CB 1.387 15 residues pruned to eliminate duplicates R: 11 5.247 1.738 0.053 0.512 0.800 0.700 CB 1.121 S: 7 4.854 1.913 0.376 0.367 0.667 0.333 CB 1.303 T: 7 5.535 1.932 0.757 0.421 0.833 0.500 CA 0.867 7 residues pruned to eliminate duplicates U: 21 13.300 1.911 0.205 0.503 0.850 0.450 CB 1.516 14 residues pruned to eliminate duplicates V: 7 13.236 2.022 0.735 0.768 0.833 0.833 CA 1.458 7 residues pruned to eliminate duplicates W: 10 11.653 2.005 0.543 0.749 0.778 0.556 CB 1.293 X: 9 9.627 1.918 0.572 0.627 0.875 0.875 N 1.145 7 residues pruned to eliminate duplicates Y: 12 12.656 1.837 0.460 0.867 1.000 1.000 CA 1.041 10 residues pruned to eliminate duplicates Z: 7 5.180 1.648 0.388 0.381 0.833 0.500 CB 1.259 Z: 13 14.781 1.782 0.534 0.863 1.000 0.667 CA 1.146 12 residues pruned to eliminate duplicates Z: 14 21.678 2.214 0.773 0.849 1.000 0.846 CB 1.135 14 residues pruned to eliminate duplicates Z: 15 19.763 2.093 0.630 0.851 0.857 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 16 27.200 2.207 0.504 0.900 1.000 0.867 CA 1.511 17 residues pruned to eliminate duplicates Z: 7 7.993 1.969 0.378 0.535 0.833 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 15 29.997 2.193 0.701 0.915 1.000 0.857 CB 1.519 15 residues pruned to eliminate duplicates Z: 15 15.165 1.925 0.372 0.703 1.000 0.786 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 4.984 1.617 0.361 0.402 0.750 0.625 N 1.183 Z: 14 22.864 2.230 0.860 0.855 0.846 0.846 CA 1.333 14 residues pruned to eliminate duplicates Z: 11 7.946 2.088 -0.134 0.509 0.800 0.600 CA 1.721 11 residues pruned to eliminate duplicates Z: 13 27.022 2.283 0.856 0.863 0.917 0.917 CB 1.474 13 residues pruned to eliminate duplicates Z: 15 31.604 2.208 0.716 0.902 1.000 1.000 CB 1.590 25 residues pruned to eliminate duplicates Z: 9 6.448 1.856 0.004 0.623 0.750 0.500 CB 1.453 Z: 19 29.749 2.327 0.810 0.734 0.889 0.778 CB 1.518 12 residues pruned to eliminate duplicates Z: 14 20.871 2.187 0.687 0.823 0.923 0.692 CB 1.285 14 residues pruned to eliminate duplicates Z: 8 10.980 2.045 0.578 0.486 0.857 0.571 CB 1.521 Z: 18 17.910 2.022 0.215 0.794 0.941 0.765 CA 1.452 18 residues pruned to eliminate duplicates Z: 12 12.190 2.083 0.031 0.710 0.909 0.636 CB 1.557 12 residues pruned to eliminate duplicates Z: 23 23.854 2.165 0.637 0.649 0.955 0.773 CB 1.309 23 residues pruned to eliminate duplicates Z: 15 25.936 2.184 0.812 0.825 1.000 0.786 CA 1.321 15 residues pruned to eliminate duplicates Z: 15 28.455 2.173 0.776 0.872 1.000 0.857 CB 1.437 14 residues pruned to eliminate duplicates Z: 14 9.729 1.901 0.288 0.491 0.846 0.538 CB 1.314 14 residues pruned to eliminate duplicates Z: 17 10.582 1.842 0.387 0.378 0.875 0.562 CB 1.349 Z: 41 21.707 2.035 0.469 0.566 0.900 0.500 CB 1.197 43 residues pruned to eliminate duplicates Z: 17 28.151 2.144 0.742 0.874 0.938 0.688 CB 1.464 17 residues pruned to eliminate duplicates Z: 6 2.093 1.597 0.650 0.451 0.800 0.400 CB 0.467 Z: 16 11.055 1.643 0.603 0.804 0.867 0.733 CB 0.959 Z: 21 15.238 1.987 0.643 0.376 0.900 0.500 CB 1.323 21 residues pruned to eliminate duplicates Z: 16 23.444 2.134 0.446 0.907 1.000 1.000 CA 1.394 16 residues pruned to eliminate duplicates Z: 11 15.817 1.970 0.449 0.879 1.000 0.900 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 7.799 2.175 -0.003 0.806 1.000 0.875 CA 0.973 9 residues pruned to eliminate duplicates Z: 35 21.794 2.092 0.453 0.633 0.853 0.647 CB 1.272 35 residues pruned to eliminate duplicates Z: 12 11.675 2.120 0.129 0.584 1.000 0.636 CB 1.357 12 residues pruned to eliminate duplicates Z: 13 13.426 1.870 0.465 0.646 1.000 0.667 CB 1.234 6 residues pruned to eliminate duplicates Z: 8 4.968 1.696 0.273 0.421 0.714 0.429 CB 1.322 7 residues pruned to eliminate duplicates Z: 6 4.623 2.213 -0.085 0.563 0.800 0.800 CB 1.200 6 residues pruned to eliminate duplicates Z: 32 19.248 1.872 0.529 0.556 0.935 0.548 CB 1.222 36 residues pruned to eliminate duplicates Z: 18 12.426 2.055 0.528 0.400 0.824 0.529 CB 1.295 18 residues pruned to eliminate duplicates Z: 9 7.773 1.954 0.229 0.550 0.750 0.500 CB 1.454 Z: 8 3.254 1.685 0.144 0.339 0.571 0.571 CB 1.332 7 residues pruned to eliminate duplicates Z: 16 10.513 1.606 0.929 0.803 0.867 0.600 CB 0.776 16 residues pruned to eliminate duplicates Z: 51 31.611 2.060 0.564 0.560 0.940 0.620 CB 1.392 29 residues pruned to eliminate duplicates Z: 20 23.997 2.206 0.709 0.693 0.895 0.579 CB 1.367 20 residues pruned to eliminate duplicates Z: 12 14.061 1.774 0.713 0.864 1.000 0.909 CA 1.023 12 residues pruned to eliminate duplicates Z: 14 14.012 1.735 0.689 0.844 0.923 0.769 CB 1.070 14 residues pruned to eliminate duplicates Z: 16 29.042 2.224 0.559 0.932 1.000 0.867 CB 1.509 16 residues pruned to eliminate duplicates Z: 6 8.886 1.771 0.509 0.759 1.000 0.800 CB 1.182 6 residues pruned to eliminate duplicates Z: 17 12.210 1.581 0.627 0.808 0.938 0.688 CB 0.968 17 residues pruned to eliminate duplicates Z: 12 14.701 1.747 0.559 0.891 1.000 0.909 CB 1.170 13 residues pruned to eliminate duplicates Z: 9 4.986 1.787 -0.101 0.648 0.750 0.750 CB 1.274 Z: 7 3.346 1.656 0.588 0.379 1.000 0.833 CB 0.591 Z: 29 27.179 2.176 0.543 0.550 1.000 0.607 CB 1.457 31 residues pruned to eliminate duplicates Z: 22 11.977 1.975 0.398 0.411 0.810 0.667 CB 1.283 21 residues pruned to eliminate duplicates Z: 9 11.225 2.082 0.197 0.872 0.875 0.875 CB 1.327 9 residues pruned to eliminate duplicates Z: 11 18.980 1.904 0.757 0.904 1.000 0.800 CA 1.278 11 residues pruned to eliminate duplicates Z: 20 5.982 1.714 0.284 0.242 0.737 0.421 CB 1.141 20 residues pruned to eliminate duplicates Z: 8 12.611 2.064 0.630 0.621 0.857 0.571 CB 1.474 15 residues pruned to eliminate duplicates Z: 8 5.702 1.883 0.171 0.681 0.857 0.714 N 0.966 8 residues pruned to eliminate duplicates Z: 9 19.292 1.941 0.881 0.798 1.000 0.875 CB 1.439 10 residues pruned to eliminate duplicates Z: 6 3.556 1.523 0.516 0.531 0.800 0.400 CA 0.835 Z: 6 5.853 1.890 0.770 0.481 0.800 0.800 CB 0.997 Z: 7 5.008 1.861 -0.072 0.695 1.000 0.667 CB 0.991 Z: 8 11.748 1.758 0.674 0.679 0.857 0.571 N 1.493 8 residues pruned to eliminate duplicates Z: 8 3.332 1.428 0.365 0.319 0.857 0.429 CB 0.921 Z: 6 2.119 1.261 0.179 0.641 1.000 0.600 CB 0.559 Z: 16 15.194 2.017 0.597 0.423 0.933 0.733 CB 1.414 16 residues pruned to eliminate duplicates Z: 36 27.047 2.093 0.522 0.655 0.971 0.714 CB 1.280 36 residues pruned to eliminate duplicates Z: 10 10.344 1.951 0.416 0.772 0.778 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 11 15.312 2.017 0.590 0.811 1.000 0.700 CB 1.151 11 residues pruned to eliminate duplicates Z: 6 9.092 1.899 0.249 0.775 1.000 0.800 CA 1.344 6 residues pruned to eliminate duplicates Z: 23 15.201 1.830 0.476 0.612 0.864 0.500 CB 1.250 23 residues pruned to eliminate duplicates Z: 8 5.571 1.783 0.401 0.526 0.714 0.571 O 1.151 8 residues pruned to eliminate duplicates Z: 16 25.631 2.054 0.815 0.886 0.933 0.667 CA 1.372 16 residues pruned to eliminate duplicates Z: 22 25.534 2.153 0.712 0.718 0.952 0.762 CB 1.303 22 residues pruned to eliminate duplicates Z: 6 3.672 1.518 0.251 0.520 0.800 0.600 O 1.060 6 residues pruned to eliminate duplicates Z: 21 13.239 1.932 0.508 0.339 0.900 0.500 CB 1.346 22 residues pruned to eliminate duplicates Z: 20 14.093 1.970 0.259 0.487 0.895 0.474 CB 1.476 20 residues pruned to eliminate duplicates Z: 7 3.677 1.371 0.371 0.534 1.000 0.500 CB 0.773 Z: 13 8.783 1.649 0.329 0.854 0.917 0.917 CB 0.932 13 residues pruned to eliminate duplicates Z: 7 3.378 1.419 0.343 0.471 0.667 0.500 CB 1.118 Z: 15 31.228 2.231 0.991 0.891 0.929 0.857 CB 1.454 15 residues pruned to eliminate duplicates Z: 11 19.129 1.969 0.656 0.867 1.000 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 38 24.289 2.058 0.453 0.500 0.946 0.676 CB 1.413 38 residues pruned to eliminate duplicates Z: 15 9.846 1.614 0.326 0.865 1.000 0.786 CB 0.901 15 residues pruned to eliminate duplicates Z: 48 25.827 2.071 0.481 0.555 0.872 0.660 CB 1.334 48 residues pruned to eliminate duplicates Z: 10 6.601 1.477 0.622 0.378 0.889 0.444 CB 1.177 5 residues pruned to eliminate duplicates Z: 13 7.518 1.889 0.452 0.297 0.667 0.167 CB 1.490 13 residues pruned to eliminate duplicates Z: 6 4.994 1.676 0.794 0.289 0.800 0.600 O 1.177 4 residues pruned to eliminate duplicates Z: 16 12.706 1.632 0.764 0.840 0.933 0.800 CB 0.911 16 residues pruned to eliminate duplicates Z: 24 17.109 2.057 0.425 0.539 0.783 0.478 CB 1.497 24 residues pruned to eliminate duplicates Z: 7 4.357 1.676 0.281 0.489 0.833 0.833 CB 1.006 7 residues pruned to eliminate duplicates Z: 19 20.207 2.048 0.515 0.536 0.889 0.722 CA 1.668 20 residues pruned to eliminate duplicates 6 1.602 1.452 0.746 0.292 0.400 0.400 N 0.893 ? 6 1.660 1.263 0.184 0.299 0.800 0.400 CB 0.776 ? Z: 11 10.203 1.924 0.356 0.592 1.000 0.700 CB 1.132 11 residues pruned to eliminate duplicates Z: 6 7.650 1.804 0.449 0.723 1.000 0.800 CB 1.070 Z: 19 29.364 2.074 0.880 0.823 0.944 0.833 CB 1.420 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.468 1.702 0.773 0.447 0.800 0.600 N 1.265 6 residues pruned to eliminate duplicates Z: 8 15.169 2.023 0.732 0.598 1.000 0.571 CA 1.490 8 residues pruned to eliminate duplicates Z: 6 7.844 1.963 0.386 0.479 1.000 0.400 CB 1.317 6 residues pruned to eliminate duplicates Z: 8 16.709 2.030 0.815 0.730 0.857 0.857 CA 1.626 7 residues pruned to eliminate duplicates Z: 7 4.299 1.758 0.466 0.234 0.667 0.333 CA 1.392 7 residues pruned to eliminate duplicates Z: 21 14.997 2.052 0.561 0.356 0.900 0.550 CB 1.360 21 residues pruned to eliminate duplicates Z: 6 2.726 1.538 0.332 0.300 0.600 0.400 N 1.239 6 residues pruned to eliminate duplicates Z: 21 13.832 2.046 0.492 0.377 0.850 0.600 CB 1.360 21 residues pruned to eliminate duplicates Z: 21 13.466 2.041 0.484 0.306 0.900 0.500 CB 1.371 21 residues pruned to eliminate duplicates Z: 18 15.637 2.072 0.693 0.355 0.882 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 21 15.889 2.059 0.614 0.363 0.900 0.500 CB 1.376 21 residues pruned to eliminate duplicates Z: 20 14.743 2.043 0.605 0.401 0.895 0.579 CB 1.280 20 residues pruned to eliminate duplicates Z: 6 3.709 1.943 0.111 0.281 0.800 0.600 CB 1.230 6 residues pruned to eliminate duplicates Z: 7 2.470 1.448 0.148 0.222 0.833 0.667 CA 1.008 5 residues pruned to eliminate duplicates Z: 6 4.125 1.823 0.011 0.427 1.000 0.400 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 4.092 2.032 0.088 0.270 0.800 0.400 CB 1.345 6 residues pruned to eliminate duplicates Z: 14 11.803 2.029 0.053 0.597 1.000 0.538 CB 1.396 14 residues pruned to eliminate duplicates Z: 14 12.724 1.964 0.221 0.634 1.000 0.769 CB 1.298 13 residues pruned to eliminate duplicates Z: 6 6.193 1.814 0.164 0.399 1.000 1.000 CB 1.459 6 residues pruned to eliminate duplicates Z: 14 13.788 2.070 0.166 0.642 1.000 0.769 CB 1.387 15 residues pruned to eliminate duplicates Z: 7 8.004 1.747 0.430 0.549 1.000 0.500 N 1.247 7 residues pruned to eliminate duplicates Z: 13 13.475 2.027 0.163 0.616 0.917 0.667 CB 1.613 13 residues pruned to eliminate duplicates Z: 18 20.774 2.087 0.501 0.531 0.941 0.588 CB 1.658 19 residues pruned to eliminate duplicates Z: 8 2.474 1.477 0.843 0.356 0.571 0.571 CA 0.703 8 residues pruned to eliminate duplicates Z: 20 14.939 2.022 0.427 0.445 0.789 0.421 CB 1.592 20 residues pruned to eliminate duplicates Z: 21 17.506 2.018 0.336 0.511 0.950 0.450 CB 1.512 21 residues pruned to eliminate duplicates Z: 14 12.629 2.102 0.525 0.365 0.846 0.538 CB 1.493 14 residues pruned to eliminate duplicates Z: 31 20.443 1.919 0.578 0.527 0.900 0.600 CB 1.333 30 residues pruned to eliminate duplicates Z: 6 6.669 1.837 0.427 0.490 1.000 0.400 CA 1.150 6 residues pruned to eliminate duplicates Z: 10 10.700 2.043 0.645 0.375 0.889 0.556 CA 1.365 10 residues pruned to eliminate duplicates Z: 21 16.846 2.081 0.481 0.457 0.850 0.450 CB 1.502 21 residues pruned to eliminate duplicates Z: 21 13.378 2.106 0.249 0.462 0.750 0.550 CB 1.577 21 residues pruned to eliminate duplicates Z: 26 19.144 2.085 0.457 0.496 0.880 0.480 CB 1.438 27 residues pruned to eliminate duplicates Z: 21 20.270 2.010 0.293 0.760 1.000 0.700 CB 1.385 20 residues pruned to eliminate duplicates Z: 16 27.542 2.204 0.461 0.914 1.000 0.933 CA 1.562 16 residues pruned to eliminate duplicates Z: 20 25.298 2.145 0.400 0.730 1.000 0.789 CB 1.571 20 residues pruned to eliminate duplicates Z: 31 20.557 1.987 0.395 0.654 0.867 0.633 CB 1.353 31 residues pruned to eliminate duplicates Z: 18 26.078 2.097 0.525 0.892 1.000 0.765 CB 1.421 18 residues pruned to eliminate duplicates Z: 26 20.669 1.978 0.428 0.635 1.000 0.600 CB 1.289 26 residues pruned to eliminate duplicates Z: 25 22.965 2.003 0.523 0.629 0.958 0.583 CB 1.420 26 residues pruned to eliminate duplicates Z: 17 31.721 2.155 0.778 0.918 1.000 0.812 CB 1.459 17 residues pruned to eliminate duplicates Z: 15 37.235 2.213 1.045 0.910 1.000 0.857 CB 1.560 15 residues pruned to eliminate duplicates Z: 27 23.555 2.003 0.706 0.600 0.923 0.538 CB 1.331 27 residues pruned to eliminate duplicates Z: 15 17.248 1.962 0.667 0.569 0.929 0.429 CB 1.420 15 residues pruned to eliminate duplicates Z: 18 15.848 2.024 0.713 0.555 0.824 0.412 CB 1.276 17 residues pruned to eliminate duplicates Z: 16 31.449 2.227 0.714 0.858 1.000 0.800 CB 1.567 17 residues pruned to eliminate duplicates Z: 17 35.131 2.172 0.909 0.874 1.000 0.750 CB 1.541 16 residues pruned to eliminate duplicates Z: 16 37.404 2.225 0.907 0.903 1.000 0.733 CA 1.623 16 residues pruned to eliminate duplicates Z: 20 14.800 1.979 0.607 0.513 0.895 0.579 CB 1.178 20 residues pruned to eliminate duplicates Z: 10 22.487 2.106 0.895 0.786 1.000 0.778 N 1.461 10 residues pruned to eliminate duplicates Z: 15 12.898 1.910 0.102 0.725 1.000 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 34 26.032 2.119 0.548 0.665 0.879 0.515 CB 1.349 34 residues pruned to eliminate duplicates Z: 33 22.776 2.138 0.475 0.636 0.844 0.625 CB 1.333 33 residues pruned to eliminate duplicates Z: 35 25.209 2.130 0.401 0.659 0.912 0.559 CB 1.371 35 residues pruned to eliminate duplicates Z: 33 28.104 2.159 0.548 0.636 0.906 0.562 CB 1.445 33 residues pruned to eliminate duplicates Z: 19 21.916 2.307 0.519 0.616 0.944 0.611 CB 1.399 19 residues pruned to eliminate duplicates Z: 22 17.392 2.145 0.544 0.552 0.810 0.524 CB 1.345 22 residues pruned to eliminate duplicates Z: 21 25.617 2.206 0.799 0.684 0.900 0.600 CB 1.354 21 residues pruned to eliminate duplicates Z: 20 22.670 2.256 0.595 0.636 0.895 0.526 CB 1.422 20 residues pruned to eliminate duplicates Z: 21 24.213 2.214 0.674 0.632 0.950 0.700 CB 1.358 21 residues pruned to eliminate duplicates Z: 20 29.457 2.257 0.812 0.734 0.947 0.789 CB 1.413 20 residues pruned to eliminate duplicates Z: 20 27.436 2.273 0.732 0.700 0.947 0.684 CB 1.407 19 residues pruned to eliminate duplicates Z: 13 23.895 2.208 0.782 0.844 1.000 1.000 CB 1.305 13 residues pruned to eliminate duplicates Z: 19 27.452 2.327 0.521 0.698 0.944 0.611 CB 1.616 19 residues pruned to eliminate duplicates Z: 20 29.282 2.275 0.698 0.719 1.000 0.737 CB 1.427 21 residues pruned to eliminate duplicates Z: 16 20.828 2.060 0.686 0.798 0.933 0.800 CA 1.278 16 residues pruned to eliminate duplicates Z: 20 28.561 2.234 0.885 0.682 0.895 0.684 CB 1.471 20 residues pruned to eliminate duplicates Z: 24 24.134 2.166 0.590 0.648 0.870 0.522 CB 1.464 24 residues pruned to eliminate duplicates Z: 23 25.041 2.188 0.690 0.604 0.909 0.545 CB 1.438 23 residues pruned to eliminate duplicates Z: 38 23.241 2.090 0.416 0.455 0.919 0.703 CB 1.471 38 residues pruned to eliminate duplicates Z: 38 24.459 2.115 0.425 0.476 0.919 0.730 CB 1.489 38 residues pruned to eliminate duplicates Z: 33 24.693 2.153 0.417 0.502 0.969 0.688 CB 1.474 33 residues pruned to eliminate duplicates Z: 38 23.598 2.084 0.439 0.458 0.919 0.595 CB 1.469 38 residues pruned to eliminate duplicates Z: 36 24.697 2.132 0.437 0.493 0.943 0.657 CB 1.455 36 residues pruned to eliminate duplicates Z: 36 23.639 2.101 0.536 0.529 0.829 0.686 CB 1.452 36 residues pruned to eliminate duplicates Z: 17 10.712 1.933 0.306 0.388 0.938 0.625 CB 1.274 17 residues pruned to eliminate duplicates Z: 36 23.190 2.085 0.538 0.475 0.886 0.600 CB 1.416 36 residues pruned to eliminate duplicates Z: 19 11.080 1.870 0.360 0.344 0.944 0.611 CB 1.288 19 residues pruned to eliminate duplicates Z: 50 26.182 2.069 0.446 0.533 0.898 0.673 CB 1.348 50 residues pruned to eliminate duplicates Z: 39 24.312 2.049 0.633 0.434 0.868 0.658 CB 1.454 39 residues pruned to eliminate duplicates Z: 30 20.286 2.012 0.470 0.517 0.931 0.448 CB 1.345 30 residues pruned to eliminate duplicates Z: 37 22.208 2.085 0.308 0.504 0.917 0.611 CB 1.474 37 residues pruned to eliminate duplicates Z: 37 23.995 2.112 0.441 0.522 0.889 0.667 CB 1.446 37 residues pruned to eliminate duplicates Z: 18 11.496 1.881 0.443 0.356 0.941 0.588 CB 1.275 18 residues pruned to eliminate duplicates Z: 31 19.351 1.889 0.442 0.474 0.933 0.600 CB 1.428 31 residues pruned to eliminate duplicates Z: 17 10.416 1.862 0.315 0.400 0.875 0.562 CB 1.351 17 residues pruned to eliminate duplicates Z: 36 22.405 2.102 0.438 0.489 0.943 0.571 CB 1.344 36 residues pruned to eliminate duplicates Z: 49 28.557 2.086 0.476 0.534 0.917 0.604 CB 1.413 49 residues pruned to eliminate duplicates Z: 48 23.870 2.038 0.426 0.450 0.894 0.638 CB 1.411 48 residues pruned to eliminate duplicates Z: 50 29.447 2.056 0.451 0.583 0.898 0.653 CB 1.451 50 residues pruned to eliminate duplicates Z: 27 12.795 1.877 0.410 0.413 0.769 0.385 CB 1.350 27 residues pruned to eliminate duplicates Z: 9 7.005 1.725 0.655 0.454 0.875 0.125 CB 1.039 9 residues pruned to eliminate duplicates Z: 18 16.003 1.902 0.539 0.624 0.882 0.471 CB 1.337 18 residues pruned to eliminate duplicates Z: 29 21.231 1.996 0.498 0.522 0.893 0.571 CB 1.470 29 residues pruned to eliminate duplicates Z: 13 20.235 2.054 0.621 0.762 1.000 0.833 CB 1.390 13 residues pruned to eliminate duplicates Z: 13 20.524 2.038 0.553 0.842 1.000 0.917 CA 1.395 13 residues pruned to eliminate duplicates Z: 35 25.826 2.067 0.670 0.668 0.853 0.588 CB 1.288 35 residues pruned to eliminate duplicates 127 residues left after pruning, divided into chains as follows: A: 8 B: 20 C: 13 D: 20 E: 17 F: 49 CC for partial structure against native data = 22.48 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.573, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.665, Connect. = 0.771 for dens.mod. cycle 2 = 0.300, Contrast = 0.750, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.747, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.748, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.744, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 0.741, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1267 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 13.165 1.955 0.287 0.596 1.000 0.667 CB 1.377 B: 12 13.795 2.082 0.106 0.696 1.000 0.818 CB 1.511 12 residues pruned to eliminate duplicates C: 8 17.772 2.209 0.478 0.695 1.000 0.714 CB 1.721 D: 6 6.355 1.946 0.798 0.323 0.600 0.400 CA 1.644 E: 14 9.242 1.823 0.580 0.493 0.769 0.538 N 1.165 10 residues pruned to eliminate duplicates F: 14 18.492 2.248 0.217 0.836 0.923 0.692 CA 1.521 G: 15 23.403 2.171 0.559 0.851 0.929 0.929 CB 1.472 14 residues pruned to eliminate duplicates H: 10 13.987 1.965 0.661 0.660 0.889 0.556 N 1.385 12 residues pruned to eliminate duplicates I: 15 31.859 2.250 0.694 0.926 1.000 0.857 CB 1.567 J: 18 14.215 2.001 0.492 0.540 0.824 0.471 CB 1.348 9 residues pruned to eliminate duplicates K: 19 12.287 1.972 0.429 0.476 0.833 0.444 CB 1.264 19 residues pruned to eliminate duplicates L: 15 32.835 2.093 0.893 0.904 1.000 0.714 CB 1.578 13 residues pruned to eliminate duplicates M: 16 24.226 2.010 0.777 0.870 1.000 0.667 CA 1.278 16 residues pruned to eliminate duplicates N: 11 9.977 1.982 0.341 0.490 0.900 0.400 CB 1.331 11 residues pruned to eliminate duplicates O: 12 14.780 2.040 0.376 0.606 0.909 0.545 CB 1.579 13 residues pruned to eliminate duplicates P: 16 32.160 2.216 0.642 0.907 1.000 0.933 CB 1.623 16 residues pruned to eliminate duplicates Q: 11 11.737 1.879 0.111 0.902 1.000 0.800 CA 1.267 R: 16 28.465 2.210 0.502 0.939 0.933 0.867 CA 1.648 16 residues pruned to eliminate duplicates S: 17 24.967 2.145 0.345 0.907 0.938 0.875 CA 1.641 17 residues pruned to eliminate duplicates T: 7 15.256 2.101 0.784 0.602 1.000 0.333 CB 1.508 9 residues pruned to eliminate duplicates U: 14 10.755 1.760 0.260 0.753 0.923 0.769 CB 1.163 V: 16 25.191 2.156 0.396 0.917 1.000 0.867 CA 1.524 16 residues pruned to eliminate duplicates W: 16 27.433 2.125 0.724 0.862 1.000 0.867 CA 1.419 15 residues pruned to eliminate duplicates X: 12 13.608 1.847 0.398 0.881 0.909 0.909 CA 1.265 11 residues pruned to eliminate duplicates Y: 17 26.941 2.086 0.704 0.890 1.000 0.562 CB 1.364 16 residues pruned to eliminate duplicates Z: 38 27.366 2.093 0.554 0.484 0.946 0.622 CA 1.486 33 residues pruned to eliminate duplicates Z: 64 33.560 2.036 0.526 0.510 0.968 0.698 CB 1.392 62 residues pruned to eliminate duplicates Z: 13 8.525 1.810 0.446 0.451 0.750 0.417 CB 1.318 Z: 16 16.223 2.141 0.725 0.449 0.800 0.533 CB 1.494 Z: 14 18.395 2.164 0.637 0.861 0.923 0.692 CB 1.147 14 residues pruned to eliminate duplicates Z: 16 25.477 2.112 0.897 0.796 0.867 0.800 CB 1.462 16 residues pruned to eliminate duplicates Z: 17 28.035 2.144 0.703 0.909 0.938 0.812 CB 1.453 18 residues pruned to eliminate duplicates Z: 9 15.880 2.070 0.213 0.886 1.000 0.875 CB 1.613 9 residues pruned to eliminate duplicates Z: 10 19.277 2.038 0.726 0.866 0.889 0.778 CA 1.504 10 residues pruned to eliminate duplicates Z: 14 27.975 2.262 0.790 0.842 1.000 0.769 CB 1.428 14 residues pruned to eliminate duplicates Z: 17 17.730 1.745 0.739 0.863 1.000 0.812 CB 1.072 14 residues pruned to eliminate duplicates Z: 18 14.893 2.089 0.618 0.424 0.824 0.647 CB 1.403 17 residues pruned to eliminate duplicates Z: 15 33.462 2.194 0.838 0.909 1.000 0.929 CB 1.574 16 residues pruned to eliminate duplicates Z: 15 22.325 2.096 0.529 0.873 0.857 0.857 CB 1.582 15 residues pruned to eliminate duplicates Z: 9 8.060 1.992 0.429 0.415 0.875 0.625 CB 1.250 8 residues pruned to eliminate duplicates Z: 14 26.795 2.279 0.648 0.849 1.000 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 16 31.893 2.199 0.633 0.911 1.000 0.867 CB 1.625 16 residues pruned to eliminate duplicates Z: 11 11.281 1.793 0.405 0.743 1.000 0.800 CA 1.139 11 residues pruned to eliminate duplicates Z: 11 9.698 2.117 0.232 0.575 0.800 0.600 CB 1.367 11 residues pruned to eliminate duplicates Z: 13 12.161 1.816 0.303 0.896 1.000 0.917 CB 1.062 13 residues pruned to eliminate duplicates Z: 9 5.604 1.830 0.459 0.376 0.625 0.375 CB 1.356 9 residues pruned to eliminate duplicates Z: 15 9.712 1.789 0.349 0.766 0.929 0.786 CB 0.915 15 residues pruned to eliminate duplicates Z: 17 25.323 2.130 0.437 0.913 1.000 0.875 CB 1.464 17 residues pruned to eliminate duplicates Z: 13 7.824 1.823 0.002 0.806 0.917 0.917 CB 1.033 13 residues pruned to eliminate duplicates Z: 16 11.683 1.891 0.374 0.613 0.800 0.667 CA 1.304 16 residues pruned to eliminate duplicates Z: 17 27.429 2.130 0.517 0.928 1.000 0.812 CB 1.486 16 residues pruned to eliminate duplicates Z: 13 16.118 1.762 0.639 0.849 1.000 0.833 CA 1.194 13 residues pruned to eliminate duplicates Z: 9 7.222 1.652 0.725 0.405 0.750 0.500 N 1.320 Z: 14 20.734 2.222 0.365 0.881 1.000 0.846 CA 1.373 14 residues pruned to eliminate duplicates Z: 9 23.491 2.135 0.708 0.871 1.000 0.625 CB 1.661 9 residues pruned to eliminate duplicates Z: 13 3.850 1.960 0.125 0.201 0.500 0.417 CB 1.437 13 residues pruned to eliminate duplicates Z: 13 9.884 1.971 0.308 0.530 0.917 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 22 24.692 2.138 0.758 0.686 0.905 0.714 CB 1.336 22 residues pruned to eliminate duplicates Z: 11 8.547 1.867 0.364 0.639 0.800 0.700 N 1.165 Z: 14 24.533 2.205 0.840 0.855 1.000 0.923 CB 1.237 14 residues pruned to eliminate duplicates Z: 25 16.684 1.919 0.513 0.450 0.875 0.417 CB 1.411 25 residues pruned to eliminate duplicates Z: 21 18.580 2.186 0.582 0.662 0.850 0.450 CB 1.217 21 residues pruned to eliminate duplicates Z: 8 4.138 1.876 0.199 0.326 0.714 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 8.765 1.755 0.546 0.380 1.000 0.750 CB 1.297 9 residues pruned to eliminate duplicates Z: 12 12.962 1.983 0.392 0.642 1.000 0.727 CB 1.240 12 residues pruned to eliminate duplicates Z: 13 25.234 2.276 0.508 0.882 1.000 1.000 CB 1.537 13 residues pruned to eliminate duplicates Z: 7 9.077 1.959 0.576 0.534 0.833 0.833 N 1.393 Z: 10 6.025 1.660 0.496 0.383 0.778 0.556 O 1.178 10 residues pruned to eliminate duplicates Z: 7 3.851 1.385 0.766 0.318 0.667 0.500 CA 1.179 7 residues pruned to eliminate duplicates Z: 7 10.517 2.022 0.456 0.766 0.833 0.667 CB 1.383 Z: 7 3.756 1.686 0.102 0.546 0.833 0.667 N 0.947 Z: 23 16.496 2.147 0.602 0.589 0.773 0.545 CB 1.215 23 residues pruned to eliminate duplicates Z: 6 5.695 1.645 0.351 0.480 1.000 0.600 N 1.168 6 residues pruned to eliminate duplicates Z: 9 9.440 2.107 0.016 0.606 1.000 0.625 CB 1.410 9 residues pruned to eliminate duplicates Z: 14 23.177 2.284 0.324 0.908 1.000 0.923 CB 1.511 14 residues pruned to eliminate duplicates Z: 19 25.538 2.221 0.625 0.796 0.944 0.667 CB 1.363 19 residues pruned to eliminate duplicates Z: 20 12.773 1.968 0.366 0.407 0.895 0.526 CB 1.343 18 residues pruned to eliminate duplicates Z: 14 9.431 1.815 0.256 0.490 0.923 0.538 CB 1.255 Z: 43 22.913 2.021 0.515 0.530 0.833 0.595 CB 1.344 43 residues pruned to eliminate duplicates Z: 6 5.221 1.597 0.488 0.561 1.000 0.600 CA 0.926 Z: 7 11.364 1.940 0.341 0.664 1.000 0.667 CA 1.531 13 residues pruned to eliminate duplicates Z: 14 15.881 1.820 0.668 0.701 0.923 0.692 CA 1.309 14 residues pruned to eliminate duplicates Z: 15 35.240 2.238 0.810 0.934 1.000 0.786 CA 1.621 17 residues pruned to eliminate duplicates Z: 6 4.694 1.711 0.590 0.474 0.800 0.400 CB 0.990 Z: 9 4.355 1.509 0.247 0.385 1.000 0.625 CA 0.924 9 residues pruned to eliminate duplicates Z: 19 15.020 2.045 0.571 0.370 0.944 0.556 CB 1.342 19 residues pruned to eliminate duplicates Z: 12 13.948 2.032 0.227 0.656 1.000 0.818 CB 1.459 12 residues pruned to eliminate duplicates Z: 10 8.874 1.924 0.740 0.505 0.778 0.556 CB 1.130 10 residues pruned to eliminate duplicates Z: 15 23.291 2.109 0.412 0.877 1.000 0.929 CB 1.519 14 residues pruned to eliminate duplicates Z: 13 10.239 1.829 0.348 0.536 0.833 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 8 10.687 2.008 0.550 0.598 0.714 0.571 CB 1.654 Z: 12 12.681 1.998 0.162 0.711 1.000 0.818 CB 1.361 12 residues pruned to eliminate duplicates Z: 15 20.323 1.816 0.743 0.893 1.000 0.857 CB 1.232 15 residues pruned to eliminate duplicates Z: 12 14.514 1.821 0.536 0.803 0.909 0.636 CA 1.321 12 residues pruned to eliminate duplicates Z: 35 22.566 2.100 0.437 0.598 0.912 0.588 CB 1.281 35 residues pruned to eliminate duplicates Z: 12 5.672 1.586 0.365 0.477 0.818 0.636 CB 0.988 Z: 6 2.293 1.488 0.756 0.419 0.800 0.400 CB 0.533 Z: 6 5.340 1.867 0.325 0.432 0.800 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 14 15.883 2.032 0.635 0.545 1.000 0.846 CB 1.269 14 residues pruned to eliminate duplicates Z: 26 13.363 1.883 0.397 0.557 0.840 0.520 CB 1.144 28 residues pruned to eliminate duplicates 6 1.567 1.915 -0.447 0.837 1.000 0.400 CB 0.495 ? Z: 7 9.396 1.934 0.231 0.522 1.000 0.833 CA 1.575 Z: 7 3.564 1.694 0.779 0.381 0.500 0.333 CB 1.097 7 residues pruned to eliminate duplicates Z: 10 3.510 1.614 0.839 0.460 0.667 0.444 CB 0.616 Z: 15 8.503 1.770 0.011 0.831 0.929 0.857 CB 1.028 15 residues pruned to eliminate duplicates Z: 16 19.755 2.116 0.669 0.511 0.933 0.800 CB 1.531 19 residues pruned to eliminate duplicates Z: 12 7.649 1.807 0.562 0.852 1.000 0.727 CB 0.604 12 residues pruned to eliminate duplicates Z: 6 4.155 1.603 0.533 0.512 0.800 0.600 CB 0.934 Z: 8 23.359 2.050 1.055 0.878 1.000 0.857 CB 1.520 8 residues pruned to eliminate duplicates Z: 9 5.422 1.629 0.197 0.543 0.875 0.375 CB 1.077 Z: 15 29.454 2.123 0.984 0.862 1.000 0.857 CB 1.372 15 residues pruned to eliminate duplicates Z: 16 26.178 2.039 0.702 0.903 1.000 0.533 CB 1.388 16 residues pruned to eliminate duplicates Z: 17 10.250 2.050 0.247 0.433 0.750 0.438 CB 1.432 17 residues pruned to eliminate duplicates Z: 10 9.047 1.816 0.269 0.436 1.000 0.667 CA 1.397 10 residues pruned to eliminate duplicates Z: 11 17.168 1.908 0.555 0.854 0.900 0.700 N 1.502 10 residues pruned to eliminate duplicates Z: 6 5.141 1.879 0.117 0.513 1.000 0.600 CB 1.081 Z: 16 14.647 2.083 0.683 0.438 0.800 0.533 CB 1.438 16 residues pruned to eliminate duplicates 6 1.281 1.510 0.507 0.317 0.400 0.400 CB 0.771 ? Z: 9 6.766 1.972 0.098 0.415 1.000 0.750 CB 1.207 9 residues pruned to eliminate duplicates Z: 6 4.140 1.421 0.221 0.336 1.000 0.800 CB 1.277 Z: 12 4.485 1.672 0.264 0.507 0.636 0.364 CB 0.999 14 residues pruned to eliminate duplicates Z: 13 8.281 1.782 0.344 0.556 0.750 0.667 CB 1.260 11 residues pruned to eliminate duplicates Z: 7 3.700 1.800 -0.034 0.487 1.000 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 9 5.561 1.787 -0.083 0.468 1.000 0.750 CB 1.238 9 residues pruned to eliminate duplicates Z: 20 24.995 2.247 0.807 0.698 0.895 0.579 CB 1.318 20 residues pruned to eliminate duplicates Z: 13 6.638 1.792 0.075 0.494 0.833 0.500 CB 1.201 13 residues pruned to eliminate duplicates Z: 8 9.984 1.831 0.285 0.773 1.000 0.571 N 1.260 Z: 18 10.049 1.976 0.495 0.311 0.824 0.412 CB 1.235 15 residues pruned to eliminate duplicates Z: 9 4.568 1.294 0.913 0.411 0.875 0.625 N 0.818 Z: 8 3.904 1.585 0.208 0.269 1.000 0.429 O 1.002 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 10.995 1.901 0.442 0.535 0.833 0.583 CB 1.343 13 residues pruned to eliminate duplicates Z: 7 4.193 1.625 0.273 0.464 0.833 0.833 CA 1.030 Z: 7 8.076 1.570 0.959 0.476 1.000 0.167 CB 1.098 7 residues pruned to eliminate duplicates Z: 16 16.421 2.152 0.699 0.440 0.800 0.667 CB 1.542 16 residues pruned to eliminate duplicates Z: 19 17.807 2.100 0.700 0.406 1.000 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 7 7.977 1.756 0.688 0.369 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 19 16.448 2.100 0.582 0.411 1.000 0.556 CB 1.282 19 residues pruned to eliminate duplicates Z: 6 8.174 1.850 0.712 0.344 1.000 0.600 CA 1.368 6 residues pruned to eliminate duplicates Z: 19 13.660 2.041 0.608 0.452 0.889 0.722 CB 1.158 19 residues pruned to eliminate duplicates Z: 19 14.941 2.099 0.519 0.403 0.944 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 19 16.680 2.100 0.678 0.415 0.889 0.556 CB 1.372 19 residues pruned to eliminate duplicates Z: 6 5.039 1.810 0.171 0.334 1.000 0.400 CA 1.276 6 residues pruned to eliminate duplicates Z: 17 11.426 2.064 0.468 0.365 0.750 0.562 CB 1.453 17 residues pruned to eliminate duplicates Z: 19 15.604 2.110 0.600 0.424 0.889 0.611 CB 1.326 19 residues pruned to eliminate duplicates Z: 37 24.168 2.075 0.476 0.559 0.944 0.583 CB 1.315 37 residues pruned to eliminate duplicates Z: 15 11.133 1.914 0.268 0.546 0.929 0.429 CB 1.262 15 residues pruned to eliminate duplicates Z: 12 13.504 2.035 0.397 0.635 0.909 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 6 6.275 1.876 0.203 0.351 1.000 0.600 O 1.462 6 residues pruned to eliminate duplicates Z: 9 6.963 2.103 0.101 0.353 0.875 0.625 CB 1.425 9 residues pruned to eliminate duplicates Z: 15 14.109 1.943 0.373 0.627 0.929 0.643 CB 1.351 15 residues pruned to eliminate duplicates Z: 8 6.979 2.221 0.201 0.290 0.714 0.000 CB 1.752 8 residues pruned to eliminate duplicates Z: 13 11.327 1.979 0.272 0.492 0.917 0.667 CB 1.429 13 residues pruned to eliminate duplicates Z: 10 9.789 2.099 0.598 0.473 0.889 0.556 CB 1.125 18 residues pruned to eliminate duplicates Z: 24 17.478 1.916 0.548 0.623 0.913 0.609 CB 1.198 24 residues pruned to eliminate duplicates Z: 22 13.671 1.876 0.406 0.644 0.905 0.619 CB 1.092 22 residues pruned to eliminate duplicates Z: 21 16.348 1.957 0.510 0.669 0.900 0.600 CB 1.176 21 residues pruned to eliminate duplicates Z: 24 12.990 1.942 0.206 0.454 0.826 0.522 CB 1.467 23 residues pruned to eliminate duplicates Z: 7 7.580 1.664 0.931 0.540 0.833 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 34 22.877 1.874 0.628 0.553 0.909 0.485 CB 1.364 34 residues pruned to eliminate duplicates Z: 11 10.269 1.797 0.519 0.867 1.000 0.800 CB 0.870 11 residues pruned to eliminate duplicates Z: 22 16.000 1.893 0.699 0.672 0.905 0.619 CB 1.024 22 residues pruned to eliminate duplicates Z: 21 15.100 1.919 0.563 0.665 0.900 0.750 CB 1.073 21 residues pruned to eliminate duplicates Z: 22 15.622 1.906 0.755 0.658 0.810 0.619 CB 1.087 22 residues pruned to eliminate duplicates Z: 20 15.578 1.969 0.586 0.663 0.895 0.684 CB 1.100 20 residues pruned to eliminate duplicates Z: 10 14.791 1.916 0.514 0.913 1.000 0.889 CB 1.203 10 residues pruned to eliminate duplicates Z: 16 13.130 1.861 0.529 0.755 1.000 0.733 CB 0.949 16 residues pruned to eliminate duplicates Z: 22 17.609 1.945 0.575 0.686 0.905 0.667 CB 1.169 27 residues pruned to eliminate duplicates Z: 14 15.422 1.823 0.506 0.852 1.000 0.846 CB 1.152 14 residues pruned to eliminate duplicates Z: 21 13.896 1.817 0.665 0.673 0.900 0.350 CB 0.973 21 residues pruned to eliminate duplicates Z: 25 17.216 1.847 0.629 0.639 0.875 0.500 CB 1.172 25 residues pruned to eliminate duplicates Z: 20 28.223 2.083 0.650 0.793 1.000 0.789 CB 1.456 20 residues pruned to eliminate duplicates Z: 16 28.913 2.157 0.900 0.846 0.933 0.800 CB 1.449 16 residues pruned to eliminate duplicates Z: 16 34.468 2.213 0.798 0.934 1.000 0.933 CA 1.559 16 residues pruned to eliminate duplicates Z: 17 29.914 2.116 0.782 0.868 1.000 0.812 CB 1.450 17 residues pruned to eliminate duplicates Z: 16 38.676 2.218 0.983 0.929 1.000 0.933 CB 1.589 17 residues pruned to eliminate duplicates Z: 17 34.890 2.152 0.886 0.908 1.000 0.625 CB 1.527 17 residues pruned to eliminate duplicates Z: 16 33.421 2.187 0.792 0.926 1.000 0.800 CB 1.544 16 residues pruned to eliminate duplicates Z: 19 26.708 2.121 0.568 0.799 1.000 0.833 CB 1.457 19 residues pruned to eliminate duplicates Z: 9 24.365 2.153 0.765 0.858 1.000 0.875 N 1.670 9 residues pruned to eliminate duplicates Z: 16 17.977 2.025 0.702 0.659 0.933 0.600 CB 1.245 22 residues pruned to eliminate duplicates Z: 11 15.361 1.960 1.076 0.734 0.800 0.700 CB 1.209 10 residues pruned to eliminate duplicates Z: 16 30.137 2.204 0.703 0.906 0.933 0.800 CB 1.580 16 residues pruned to eliminate duplicates Z: 21 21.024 2.053 0.476 0.744 0.900 0.750 CB 1.385 22 residues pruned to eliminate duplicates Z: 15 33.903 2.261 0.839 0.906 1.000 0.786 CB 1.551 15 residues pruned to eliminate duplicates Z: 17 33.510 2.152 0.812 0.885 1.000 0.938 CA 1.551 17 residues pruned to eliminate duplicates Z: 21 30.197 2.220 0.797 0.712 0.950 0.750 CB 1.469 21 residues pruned to eliminate duplicates Z: 20 26.542 2.283 0.685 0.739 0.895 0.737 CB 1.428 20 residues pruned to eliminate duplicates Z: 21 27.273 2.237 0.643 0.706 0.950 0.800 CB 1.448 21 residues pruned to eliminate duplicates Z: 20 23.405 2.263 0.551 0.725 0.895 0.684 CB 1.396 20 residues pruned to eliminate duplicates Z: 46 27.749 2.074 0.516 0.485 0.911 0.644 CB 1.466 46 residues pruned to eliminate duplicates Z: 46 27.009 2.032 0.563 0.488 0.889 0.644 CB 1.443 46 residues pruned to eliminate duplicates Z: 54 26.949 2.013 0.475 0.532 0.925 0.509 CB 1.307 31 residues pruned to eliminate duplicates Z: 7 4.472 1.822 0.445 0.456 0.667 0.167 CB 1.088 7 residues pruned to eliminate duplicates Z: 31 17.766 1.928 0.444 0.439 0.900 0.633 CA 1.379 31 residues pruned to eliminate duplicates Z: 17 16.670 2.013 0.482 0.400 1.000 0.688 CB 1.552 17 residues pruned to eliminate duplicates Z: 15 12.349 2.063 0.327 0.442 0.857 0.571 CA 1.493 15 residues pruned to eliminate duplicates Z: 29 25.160 2.019 0.533 0.555 0.964 0.464 CB 1.510 29 residues pruned to eliminate duplicates Z: 53 29.563 2.059 0.595 0.515 0.865 0.462 CB 1.422 52 residues pruned to eliminate duplicates Z: 6 4.394 1.638 0.295 0.299 1.000 1.000 N 1.158 Z: 13 17.978 2.053 0.642 0.660 0.917 0.417 CB 1.448 13 residues pruned to eliminate duplicates Z: 29 21.855 2.028 0.415 0.525 0.929 0.500 CB 1.513 35 residues pruned to eliminate duplicates Z: 31 20.925 1.976 0.538 0.534 0.833 0.533 CB 1.459 31 residues pruned to eliminate duplicates Z: 25 12.503 1.799 0.495 0.393 0.750 0.458 CA 1.417 25 residues pruned to eliminate duplicates Z: 17 14.814 1.733 0.425 0.662 1.000 0.312 CB 1.290 17 residues pruned to eliminate duplicates Z: 49 32.784 2.093 0.556 0.568 0.917 0.688 CA 1.484 49 residues pruned to eliminate duplicates Z: 44 29.123 2.094 0.585 0.506 0.884 0.628 CB 1.505 44 residues pruned to eliminate duplicates Z: 54 27.195 2.019 0.591 0.509 0.868 0.585 CB 1.328 54 residues pruned to eliminate duplicates Z: 36 27.099 2.083 0.605 0.682 0.886 0.600 CB 1.309 36 residues pruned to eliminate duplicates Z: 13 21.731 1.918 0.698 0.741 1.000 0.667 CB 1.553 13 residues pruned to eliminate duplicates Z: 30 22.894 1.984 0.416 0.552 0.966 0.724 CA 1.489 30 residues pruned to eliminate duplicates Z: 49 27.754 2.087 0.593 0.525 0.833 0.479 CB 1.412 49 residues pruned to eliminate duplicates Z: 15 15.652 1.921 0.485 0.646 0.857 0.714 CB 1.493 15 residues pruned to eliminate duplicates Z: 16 13.078 1.782 0.207 0.691 0.933 0.733 CB 1.412 16 residues pruned to eliminate duplicates Z: 35 24.648 2.020 0.578 0.631 0.853 0.588 CB 1.374 35 residues pruned to eliminate duplicates Z: 21 14.815 2.162 0.544 0.609 0.750 0.500 CB 1.194 21 residues pruned to eliminate duplicates Z: 23 18.529 2.127 0.589 0.588 0.864 0.500 CB 1.244 23 residues pruned to eliminate duplicates Z: 21 14.941 2.203 0.557 0.610 0.700 0.500 CB 1.254 21 residues pruned to eliminate duplicates Z: 20 23.741 2.252 0.731 0.633 0.895 0.526 CB 1.378 20 residues pruned to eliminate duplicates Z: 22 22.447 2.200 0.605 0.635 0.905 0.429 CB 1.351 23 residues pruned to eliminate duplicates Z: 17 18.155 2.059 0.527 0.674 0.875 0.562 CB 1.405 17 residues pruned to eliminate duplicates Z: 21 27.595 2.236 0.741 0.660 0.950 0.700 CB 1.439 21 residues pruned to eliminate duplicates Z: 24 22.910 2.114 0.690 0.591 0.913 0.478 CB 1.342 24 residues pruned to eliminate duplicates Z: 35 27.360 2.062 0.644 0.633 0.941 0.559 CB 1.298 35 residues pruned to eliminate duplicates Z: 24 21.528 2.133 0.630 0.603 0.870 0.609 CB 1.346 24 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 19 E: 24 F: 16 G: 15 H: 49 CC for partial structure against native data = 25.59 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.555, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.736, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.734, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.730, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1238 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.644 2.067 0.153 0.497 0.818 0.545 CB 1.650 B: 11 17.695 2.287 0.285 0.603 1.000 0.600 CB 1.726 12 residues pruned to eliminate duplicates C: 10 9.519 1.973 0.475 0.682 0.667 0.556 N 1.383 D: 12 10.913 2.071 0.225 0.430 0.909 0.455 CB 1.534 11 residues pruned to eliminate duplicates E: 17 28.925 2.149 0.592 0.898 1.000 0.875 CA 1.512 F: 12 9.628 1.779 0.528 0.597 0.818 0.636 N 1.190 10 residues pruned to eliminate duplicates G: 14 29.872 2.263 0.782 0.871 1.000 0.923 CB 1.498 H: 13 13.158 2.084 0.232 0.592 0.917 0.667 CB 1.479 12 residues pruned to eliminate duplicates I: 14 28.616 2.226 0.932 0.867 1.000 0.923 CB 1.349 14 residues pruned to eliminate duplicates J: 15 23.785 2.127 0.576 0.848 1.000 0.786 CB 1.407 14 residues pruned to eliminate duplicates K: 19 23.046 2.003 0.587 0.857 0.944 0.833 CB 1.333 17 residues pruned to eliminate duplicates L: 8 12.857 2.073 0.527 0.426 1.000 0.714 CB 1.658 9 residues pruned to eliminate duplicates M: 15 21.998 2.211 0.714 0.815 0.857 0.786 CB 1.376 15 residues pruned to eliminate duplicates N: 17 33.088 2.112 0.711 0.920 1.000 0.875 CB 1.612 19 residues pruned to eliminate duplicates O: 10 8.492 1.968 0.477 0.632 0.667 0.556 N 1.291 10 residues pruned to eliminate duplicates P: 9 9.085 1.921 0.209 0.699 0.875 0.750 N 1.318 8 residues pruned to eliminate duplicates Q: 15 28.836 2.187 0.863 0.885 0.929 0.929 CA 1.471 15 residues pruned to eliminate duplicates R: 9 12.249 1.951 0.145 0.907 1.000 0.875 CA 1.378 S: 8 13.514 2.114 0.353 0.700 0.857 0.714 CA 1.736 8 residues pruned to eliminate duplicates T: 20 11.428 1.866 0.312 0.477 0.789 0.526 CB 1.389 9 residues pruned to eliminate duplicates U: 15 27.979 2.194 0.694 0.844 1.000 1.000 CA 1.496 14 residues pruned to eliminate duplicates V: 35 24.783 2.141 0.544 0.523 0.941 0.559 CB 1.336 34 residues pruned to eliminate duplicates W: 15 32.201 2.157 1.012 0.878 1.000 0.929 CB 1.439 15 residues pruned to eliminate duplicates X: 10 16.972 2.045 0.479 0.824 1.000 0.778 CB 1.412 12 residues pruned to eliminate duplicates Y: 14 23.038 2.233 0.542 0.864 1.000 0.923 CB 1.361 14 residues pruned to eliminate duplicates Z: 10 9.696 1.928 0.578 0.603 0.778 0.333 N 1.239 10 residues pruned to eliminate duplicates Z: 13 21.547 2.238 0.677 0.849 1.000 0.833 CB 1.229 13 residues pruned to eliminate duplicates Z: 13 17.385 2.033 0.518 0.857 0.917 0.833 CB 1.307 Z: 18 9.400 2.002 0.219 0.359 0.765 0.412 CB 1.422 18 residues pruned to eliminate duplicates Z: 18 23.485 2.033 0.588 0.899 0.941 0.647 CB 1.340 18 residues pruned to eliminate duplicates Z: 9 12.922 2.149 -0.008 0.918 1.000 1.000 CB 1.512 9 residues pruned to eliminate duplicates Z: 37 13.594 1.723 0.585 0.481 0.806 0.583 CB 1.050 13 residues pruned to eliminate duplicates Z: 20 16.787 2.083 0.558 0.383 1.000 0.526 CB 1.344 Z: 14 17.041 1.936 0.829 0.893 0.923 0.692 CB 1.039 14 residues pruned to eliminate duplicates Z: 7 4.277 1.794 -0.027 0.670 0.833 0.667 CB 1.026 Z: 16 24.118 2.022 0.777 0.856 1.000 0.800 CB 1.278 16 residues pruned to eliminate duplicates Z: 7 7.247 2.043 0.151 0.603 1.000 0.333 CB 1.140 6 residues pruned to eliminate duplicates Z: 14 22.220 2.038 0.890 0.906 0.846 0.769 CA 1.345 14 residues pruned to eliminate duplicates Z: 17 35.919 2.137 1.001 0.879 1.000 0.812 CB 1.523 17 residues pruned to eliminate duplicates Z: 15 14.854 2.067 0.512 0.852 0.857 0.571 CB 1.096 15 residues pruned to eliminate duplicates Z: 15 18.365 1.957 0.646 0.848 0.929 0.857 CB 1.217 29 residues pruned to eliminate duplicates Z: 14 25.814 2.255 0.602 0.878 1.000 1.000 CB 1.439 14 residues pruned to eliminate duplicates Z: 21 21.069 2.058 0.575 0.707 0.900 0.750 CB 1.338 22 residues pruned to eliminate duplicates Z: 9 6.373 1.758 0.482 0.508 0.875 0.750 CB 0.981 Z: 8 11.647 1.936 0.371 0.825 1.000 0.714 CB 1.252 8 residues pruned to eliminate duplicates Z: 16 19.026 1.922 0.710 0.844 0.933 0.600 CB 1.191 15 residues pruned to eliminate duplicates Z: 14 8.000 1.749 0.234 0.478 1.000 0.615 CB 1.051 Z: 6 5.231 1.746 0.396 0.740 0.600 0.600 CB 1.290 Z: 17 31.571 2.143 0.708 0.924 1.000 0.938 CB 1.515 16 residues pruned to eliminate duplicates Z: 6 3.750 1.983 -0.151 0.561 0.800 0.400 O 1.173 6 residues pruned to eliminate duplicates 7 0.822 1.485 -0.085 0.601 1.000 0.833 CB 0.224 ? Z: 17 25.234 2.082 0.555 0.880 1.000 0.812 CA 1.412 17 residues pruned to eliminate duplicates Z: 9 4.333 1.723 -0.091 0.600 1.000 0.625 CB 0.889 Z: 21 14.620 2.035 0.555 0.358 0.950 0.550 CB 1.266 21 residues pruned to eliminate duplicates Z: 15 12.736 1.907 0.319 0.652 0.786 0.643 N 1.494 15 residues pruned to eliminate duplicates Z: 15 21.677 2.106 0.498 0.894 1.000 0.929 CB 1.317 15 residues pruned to eliminate duplicates Z: 13 19.419 1.992 0.709 0.843 0.917 0.750 CB 1.338 13 residues pruned to eliminate duplicates Z: 16 33.161 2.180 0.680 0.931 1.000 0.867 CB 1.634 17 residues pruned to eliminate duplicates Z: 51 28.606 2.049 0.443 0.504 0.980 0.660 CB 1.391 62 residues pruned to eliminate duplicates Z: 15 18.991 1.878 0.484 0.903 1.000 0.929 CB 1.297 15 residues pruned to eliminate duplicates Z: 7 2.812 1.770 0.063 0.248 0.833 0.500 N 0.978 Z: 17 26.923 2.079 0.548 0.882 1.000 0.938 CB 1.513 17 residues pruned to eliminate duplicates Z: 11 9.879 1.848 0.830 0.473 0.800 0.500 CB 1.187 10 residues pruned to eliminate duplicates Z: 10 14.188 1.839 0.654 0.843 0.889 0.778 CB 1.303 Z: 7 10.761 2.045 0.441 0.705 0.833 0.667 CA 1.485 Z: 11 11.884 1.899 0.214 0.820 1.000 0.900 CA 1.235 12 residues pruned to eliminate duplicates Z: 17 29.668 2.084 0.728 0.889 1.000 0.875 CB 1.483 17 residues pruned to eliminate duplicates Z: 9 8.117 1.888 0.496 0.625 0.750 0.625 CB 1.203 Z: 12 12.680 1.850 0.378 0.610 0.909 0.636 CB 1.486 12 residues pruned to eliminate duplicates Z: 11 12.100 1.931 0.123 0.855 1.000 0.800 CA 1.303 9 residues pruned to eliminate duplicates Z: 6 3.242 1.537 -0.094 0.717 1.000 0.600 CB 0.856 Z: 16 20.365 1.845 0.838 0.890 1.000 0.733 CB 1.116 16 residues pruned to eliminate duplicates Z: 17 8.191 1.865 0.342 0.367 0.812 0.562 CB 1.162 Z: 12 7.113 1.787 0.423 0.460 0.727 0.455 N 1.208 12 residues pruned to eliminate duplicates Z: 10 8.384 1.691 0.474 0.592 0.778 0.556 CA 1.320 9 residues pruned to eliminate duplicates Z: 10 5.525 1.834 0.001 0.478 0.778 0.556 CB 1.319 10 residues pruned to eliminate duplicates Z: 22 16.916 1.960 0.493 0.563 0.857 0.381 CB 1.385 18 residues pruned to eliminate duplicates Z: 6 2.375 1.430 0.027 0.289 0.800 0.400 N 1.145 Z: 6 3.851 1.595 -0.117 0.485 1.000 0.600 N 1.242 Z: 16 29.220 2.158 0.723 0.901 0.933 0.800 CA 1.552 17 residues pruned to eliminate duplicates Z: 10 7.769 1.993 0.256 0.496 0.889 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 4.952 1.664 0.293 0.363 0.727 0.455 CB 1.106 10 residues pruned to eliminate duplicates Z: 22 14.753 1.919 0.432 0.459 0.952 0.667 CB 1.282 22 residues pruned to eliminate duplicates Z: 14 24.048 2.203 0.585 0.879 1.000 0.923 CB 1.385 14 residues pruned to eliminate duplicates Z: 7 5.074 1.723 0.381 0.600 0.667 0.667 CB 1.188 7 residues pruned to eliminate duplicates Z: 19 19.045 2.091 0.695 0.418 1.000 0.556 CB 1.380 19 residues pruned to eliminate duplicates Z: 19 7.846 1.752 0.381 0.245 0.833 0.389 CB 1.231 19 residues pruned to eliminate duplicates Z: 9 10.199 2.053 0.263 0.741 0.875 0.750 N 1.281 9 residues pruned to eliminate duplicates Z: 36 23.102 2.134 0.475 0.592 0.886 0.571 CB 1.282 36 residues pruned to eliminate duplicates Z: 9 9.805 1.754 0.317 0.730 1.000 0.750 CB 1.221 6 residues pruned to eliminate duplicates Z: 7 4.707 2.070 0.190 0.242 0.667 0.667 CB 1.577 7 residues pruned to eliminate duplicates Z: 10 6.929 1.862 0.141 0.423 0.778 0.444 CB 1.515 10 residues pruned to eliminate duplicates Z: 19 12.097 1.912 0.650 0.364 0.944 0.611 CB 1.108 19 residues pruned to eliminate duplicates Z: 10 3.975 1.517 0.378 0.286 0.667 0.556 CB 1.209 Z: 51 21.647 1.941 0.292 0.509 0.900 0.520 CB 1.345 51 residues pruned to eliminate duplicates Z: 14 10.960 1.952 0.423 0.369 0.923 0.538 CB 1.365 14 residues pruned to eliminate duplicates Z: 21 15.041 1.940 0.517 0.441 0.900 0.550 CB 1.349 21 residues pruned to eliminate duplicates Z: 18 10.801 2.015 0.172 0.471 0.882 0.353 CB 1.294 18 residues pruned to eliminate duplicates Z: 6 2.234 1.242 0.360 0.216 0.800 0.400 C 1.033 Z: 15 6.662 1.847 0.031 0.400 0.929 0.429 CB 1.118 13 residues pruned to eliminate duplicates Z: 11 9.071 1.809 0.627 0.384 0.800 0.500 N 1.378 12 residues pruned to eliminate duplicates Z: 13 12.807 1.752 0.420 0.666 0.917 0.583 CA 1.390 13 residues pruned to eliminate duplicates Z: 10 8.891 1.924 0.026 0.698 1.000 0.889 CB 1.252 10 residues pruned to eliminate duplicates Z: 31 21.308 1.983 0.403 0.549 0.967 0.633 CB 1.379 31 residues pruned to eliminate duplicates Z: 8 4.754 1.483 0.477 0.338 0.857 0.286 CB 1.143 Z: 35 26.364 2.101 0.435 0.622 0.971 0.706 CB 1.377 35 residues pruned to eliminate duplicates Z: 6 5.271 1.733 0.459 0.426 0.800 0.400 CB 1.258 Z: 16 19.619 2.088 0.664 0.550 0.933 0.733 CB 1.488 16 residues pruned to eliminate duplicates Z: 10 7.555 1.805 0.717 0.572 0.889 0.667 CB 0.853 10 residues pruned to eliminate duplicates Z: 9 17.443 2.070 0.538 0.838 1.000 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 15 13.008 2.035 0.637 0.479 0.857 0.714 CB 1.243 15 residues pruned to eliminate duplicates Z: 17 32.140 2.099 0.868 0.891 0.938 0.812 CB 1.572 17 residues pruned to eliminate duplicates Z: 19 12.567 1.830 0.339 0.666 0.889 0.778 CB 1.166 19 residues pruned to eliminate duplicates Z: 7 5.187 1.951 -0.080 0.450 0.833 0.333 CB 1.491 7 residues pruned to eliminate duplicates Z: 29 16.893 1.874 0.276 0.481 0.964 0.607 CB 1.411 29 residues pruned to eliminate duplicates Z: 21 18.721 2.013 0.535 0.533 0.950 0.700 CB 1.381 21 residues pruned to eliminate duplicates Z: 10 5.629 1.670 0.401 0.319 0.778 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 20 12.716 1.898 0.512 0.351 0.895 0.632 CB 1.335 20 residues pruned to eliminate duplicates Z: 6 3.914 1.428 0.365 0.770 0.800 0.400 CB 0.884 Z: 8 4.627 1.493 0.423 0.685 0.714 0.571 CB 0.972 6 residues pruned to eliminate duplicates Z: 25 14.521 1.911 0.417 0.462 0.875 0.583 CB 1.301 25 residues pruned to eliminate duplicates Z: 11 2.882 1.343 0.528 0.251 0.700 0.500 CB 0.845 11 residues pruned to eliminate duplicates Z: 6 4.721 1.529 0.739 0.522 0.800 0.600 N 0.971 Z: 39 25.753 2.032 0.521 0.502 1.000 0.711 CB 1.349 41 residues pruned to eliminate duplicates Z: 20 19.752 2.073 0.608 0.663 0.895 0.579 CB 1.306 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 0.874 1.173 0.561 0.115 0.600 0.400 O 0.578 ? Z: 8 6.588 1.688 0.610 0.383 0.714 0.714 N 1.453 8 residues pruned to eliminate duplicates Z: 11 12.022 1.953 0.518 0.628 0.800 0.500 N 1.421 11 residues pruned to eliminate duplicates Z: 11 11.216 1.921 0.489 0.606 0.800 0.600 N 1.402 11 residues pruned to eliminate duplicates Z: 10 13.693 1.997 0.497 0.646 0.889 0.556 N 1.499 11 residues pruned to eliminate duplicates Z: 6 4.334 1.268 1.030 0.404 1.000 0.400 CB 0.833 6 residues pruned to eliminate duplicates Z: 20 18.439 2.078 0.618 0.426 0.947 0.632 CB 1.434 20 residues pruned to eliminate duplicates Z: 21 14.693 2.049 0.531 0.418 0.900 0.550 CB 1.268 21 residues pruned to eliminate duplicates Z: 22 12.242 1.972 0.474 0.297 0.857 0.524 CB 1.345 22 residues pruned to eliminate duplicates Z: 20 16.554 2.096 0.540 0.383 0.947 0.579 CB 1.406 20 residues pruned to eliminate duplicates Z: 19 20.112 2.122 0.652 0.449 1.000 0.667 CB 1.424 19 residues pruned to eliminate duplicates Z: 19 16.653 2.057 0.792 0.443 0.889 0.611 CB 1.270 19 residues pruned to eliminate duplicates Z: 8 6.110 1.556 0.985 0.351 0.714 0.286 O 1.231 8 residues pruned to eliminate duplicates Z: 20 18.736 2.095 0.667 0.443 0.947 0.632 CB 1.378 20 residues pruned to eliminate duplicates Z: 20 17.788 2.101 0.628 0.433 0.895 0.684 CB 1.428 20 residues pruned to eliminate duplicates Z: 6 5.227 1.629 0.709 0.303 0.800 0.400 N 1.306 6 residues pruned to eliminate duplicates Z: 19 19.026 2.129 0.638 0.448 0.944 0.611 CB 1.437 19 residues pruned to eliminate duplicates Z: 19 15.792 2.111 0.518 0.389 0.944 0.611 CB 1.383 19 residues pruned to eliminate duplicates Z: 19 17.933 2.095 0.690 0.444 0.944 0.611 CB 1.339 19 residues pruned to eliminate duplicates Z: 19 15.853 2.127 0.695 0.445 0.833 0.611 CB 1.316 19 residues pruned to eliminate duplicates Z: 20 12.906 2.059 0.444 0.347 0.842 0.579 CB 1.397 20 residues pruned to eliminate duplicates Z: 23 19.724 2.002 0.724 0.624 0.864 0.636 CB 1.255 23 residues pruned to eliminate duplicates Z: 16 12.315 1.940 0.205 0.624 0.867 0.533 CB 1.397 16 residues pruned to eliminate duplicates Z: 9 7.450 2.067 0.378 0.400 0.750 0.375 CA 1.370 9 residues pruned to eliminate duplicates Z: 15 9.166 2.008 0.177 0.489 0.857 0.429 CB 1.223 15 residues pruned to eliminate duplicates Z: 13 12.956 2.099 0.252 0.584 0.917 0.667 CB 1.433 13 residues pruned to eliminate duplicates Z: 23 19.518 1.983 0.557 0.638 0.864 0.545 CB 1.370 23 residues pruned to eliminate duplicates Z: 23 16.675 1.965 0.387 0.651 0.818 0.545 CB 1.385 23 residues pruned to eliminate duplicates Z: 23 20.589 1.991 0.543 0.666 0.909 0.591 CB 1.348 23 residues pruned to eliminate duplicates Z: 20 15.229 2.001 0.408 0.644 0.895 0.684 CB 1.211 20 residues pruned to eliminate duplicates Z: 25 16.371 1.954 0.443 0.601 0.917 0.625 CB 1.175 25 residues pruned to eliminate duplicates Z: 22 17.226 1.934 0.698 0.582 0.810 0.476 CB 1.306 22 residues pruned to eliminate duplicates Z: 25 18.606 1.922 0.501 0.605 0.917 0.667 CB 1.300 25 residues pruned to eliminate duplicates Z: 26 13.541 1.801 0.449 0.604 0.800 0.560 CB 1.175 26 residues pruned to eliminate duplicates Z: 23 21.151 2.021 0.619 0.672 0.864 0.636 CB 1.361 23 residues pruned to eliminate duplicates Z: 25 18.004 1.950 0.593 0.618 0.833 0.667 CB 1.270 25 residues pruned to eliminate duplicates Z: 24 20.130 1.995 0.718 0.607 0.870 0.609 CB 1.273 24 residues pruned to eliminate duplicates Z: 21 19.221 2.000 0.554 0.710 0.900 0.700 CB 1.270 21 residues pruned to eliminate duplicates Z: 23 25.235 2.009 0.714 0.697 0.955 0.727 CB 1.368 23 residues pruned to eliminate duplicates Z: 17 20.550 1.825 0.652 0.831 1.000 0.750 CA 1.280 17 residues pruned to eliminate duplicates Z: 15 24.594 1.944 0.699 0.910 1.000 0.857 CB 1.412 15 residues pruned to eliminate duplicates Z: 16 21.920 1.922 0.834 0.861 0.933 0.867 CB 1.264 16 residues pruned to eliminate duplicates Z: 15 24.725 1.942 0.789 0.879 1.000 0.857 CB 1.380 15 residues pruned to eliminate duplicates Z: 17 30.405 2.093 0.802 0.876 1.000 0.688 CB 1.464 17 residues pruned to eliminate duplicates Z: 18 33.286 2.130 0.879 0.814 1.000 0.765 CA 1.535 18 residues pruned to eliminate duplicates Z: 19 27.155 2.104 0.791 0.775 0.944 0.778 CB 1.411 19 residues pruned to eliminate duplicates Z: 19 29.290 2.110 0.846 0.774 0.944 0.722 CB 1.472 19 residues pruned to eliminate duplicates Z: 18 28.803 2.106 0.836 0.806 0.941 0.765 CA 1.470 18 residues pruned to eliminate duplicates Z: 17 35.808 2.174 0.912 0.898 1.000 0.750 CB 1.541 16 residues pruned to eliminate duplicates Z: 16 35.345 2.204 0.831 0.913 1.000 0.800 CB 1.601 16 residues pruned to eliminate duplicates Z: 19 24.503 2.104 0.711 0.760 0.889 0.778 CA 1.432 19 residues pruned to eliminate duplicates Z: 15 21.008 2.107 0.771 0.651 0.929 0.643 CB 1.407 15 residues pruned to eliminate duplicates Z: 18 31.385 2.050 0.875 0.887 0.941 0.824 CB 1.517 18 residues pruned to eliminate duplicates Z: 15 22.099 2.133 0.602 0.637 0.929 0.643 N 1.638 15 residues pruned to eliminate duplicates Z: 11 23.038 2.186 0.843 0.759 0.900 0.700 N 1.596 11 residues pruned to eliminate duplicates Z: 12 20.099 2.051 0.863 0.698 0.909 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 20 11.132 1.960 0.271 0.412 0.842 0.632 CB 1.335 20 residues pruned to eliminate duplicates Z: 20 9.987 1.981 0.255 0.389 0.737 0.421 CB 1.407 20 residues pruned to eliminate duplicates Z: 13 12.782 2.087 0.125 0.548 1.000 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 11 14.201 2.271 0.181 0.574 1.000 0.600 CB 1.559 11 residues pruned to eliminate duplicates Z: 16 13.310 2.145 0.287 0.374 0.933 0.467 CB 1.526 16 residues pruned to eliminate duplicates Z: 16 12.844 1.928 0.255 0.522 1.000 0.533 CB 1.341 16 residues pruned to eliminate duplicates Z: 13 11.649 2.024 0.091 0.545 1.000 0.583 CB 1.459 13 residues pruned to eliminate duplicates Z: 10 17.158 2.326 0.395 0.576 1.000 0.556 CB 1.639 10 residues pruned to eliminate duplicates Z: 14 15.041 2.069 0.269 0.563 1.000 0.692 CB 1.495 14 residues pruned to eliminate duplicates Z: 28 13.813 1.921 0.277 0.418 0.889 0.444 CB 1.329 35 residues pruned to eliminate duplicates Z: 33 22.804 2.193 0.392 0.571 0.906 0.688 CB 1.361 33 residues pruned to eliminate duplicates Z: 38 22.623 2.069 0.435 0.523 0.946 0.622 CB 1.294 38 residues pruned to eliminate duplicates Z: 35 27.534 2.144 0.450 0.626 0.971 0.794 CB 1.389 35 residues pruned to eliminate duplicates Z: 35 28.551 2.128 0.561 0.639 0.912 0.676 CB 1.420 35 residues pruned to eliminate duplicates Z: 20 27.092 2.247 0.785 0.754 0.947 0.842 CB 1.304 20 residues pruned to eliminate duplicates Z: 38 25.131 2.058 0.534 0.588 0.919 0.676 CB 1.309 38 residues pruned to eliminate duplicates Z: 35 25.167 2.143 0.489 0.598 0.912 0.618 CB 1.352 35 residues pruned to eliminate duplicates Z: 34 25.302 2.168 0.445 0.617 0.909 0.667 CB 1.384 34 residues pruned to eliminate duplicates Z: 23 22.959 2.154 0.739 0.656 0.909 0.773 CB 1.244 23 residues pruned to eliminate duplicates Z: 20 27.265 2.222 0.931 0.740 0.895 0.842 CB 1.314 20 residues pruned to eliminate duplicates Z: 21 22.759 2.241 0.611 0.734 0.850 0.800 CB 1.345 21 residues pruned to eliminate duplicates Z: 23 23.167 2.168 0.642 0.674 0.909 0.636 CB 1.300 23 residues pruned to eliminate duplicates Z: 20 24.988 2.224 0.894 0.734 0.895 0.842 CB 1.233 20 residues pruned to eliminate duplicates Z: 38 28.400 2.106 0.477 0.600 0.973 0.676 CB 1.402 38 residues pruned to eliminate duplicates Z: 37 25.669 2.102 0.637 0.496 0.917 0.639 CB 1.363 37 residues pruned to eliminate duplicates Z: 51 22.047 2.002 0.396 0.456 0.880 0.500 CB 1.326 34 residues pruned to eliminate duplicates Z: 6 5.843 1.777 0.390 0.564 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 32 16.793 1.998 0.262 0.444 0.903 0.613 CB 1.403 32 residues pruned to eliminate duplicates Z: 49 28.201 2.059 0.468 0.558 0.896 0.521 CB 1.421 49 residues pruned to eliminate duplicates Z: 36 22.269 2.076 0.386 0.506 0.943 0.657 CB 1.379 36 residues pruned to eliminate duplicates Z: 18 11.539 1.902 0.450 0.382 0.941 0.529 CB 1.223 18 residues pruned to eliminate duplicates Z: 62 28.732 2.057 0.318 0.542 0.902 0.525 CB 1.444 62 residues pruned to eliminate duplicates Z: 53 23.695 1.974 0.449 0.470 0.865 0.500 CB 1.369 53 residues pruned to eliminate duplicates Z: 51 26.851 2.064 0.558 0.541 0.900 0.600 CB 1.261 49 residues pruned to eliminate duplicates Z: 6 5.591 1.957 0.419 0.427 0.800 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 52 25.347 2.041 0.461 0.498 0.922 0.588 CB 1.295 52 residues pruned to eliminate duplicates Z: 50 24.877 2.067 0.436 0.512 0.878 0.571 CB 1.348 50 residues pruned to eliminate duplicates Z: 30 17.490 1.988 0.427 0.437 0.862 0.621 CB 1.417 30 residues pruned to eliminate duplicates Z: 30 16.573 1.922 0.336 0.458 0.862 0.655 CB 1.451 30 residues pruned to eliminate duplicates Z: 40 20.202 2.058 0.501 0.557 0.846 0.667 CB 1.171 37 residues pruned to eliminate duplicates Z: 13 14.479 1.803 0.527 0.838 0.917 0.917 CA 1.238 13 residues pruned to eliminate duplicates Z: 23 11.615 1.890 0.342 0.464 0.727 0.500 CB 1.392 23 residues pruned to eliminate duplicates Z: 14 16.353 2.061 0.196 0.759 0.923 0.769 CB 1.583 14 residues pruned to eliminate duplicates Z: 20 12.374 1.922 0.265 0.583 0.737 0.526 CB 1.464 20 residues pruned to eliminate duplicates Z: 20 13.719 1.969 0.284 0.527 0.842 0.526 CB 1.439 20 residues pruned to eliminate duplicates Z: 36 21.792 2.080 0.432 0.611 0.829 0.600 CB 1.343 36 residues pruned to eliminate duplicates Z: 38 25.060 2.050 0.568 0.572 0.919 0.622 CB 1.302 38 residues pruned to eliminate duplicates Z: 22 12.283 1.922 0.297 0.519 0.762 0.476 CA 1.384 22 residues pruned to eliminate duplicates Z: 36 25.435 2.098 0.517 0.622 0.886 0.657 CB 1.360 39 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 20 D: 22 E: 17 F: 15 G: 49 CC for partial structure against native data = 24.98 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.560, Connect. = 0.746 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.800 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.726, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.727, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.724, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1240 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.309 2.321 0.332 0.599 1.000 0.556 CB 1.601 B: 7 5.464 1.943 0.429 0.343 0.667 0.500 CB 1.429 C: 11 14.101 2.119 0.290 0.618 1.000 0.600 CB 1.460 11 residues pruned to eliminate duplicates D: 16 31.572 2.180 0.669 0.922 1.000 0.933 CB 1.576 E: 8 14.604 2.032 0.408 0.809 1.000 0.857 CB 1.474 7 residues pruned to eliminate duplicates F: 14 27.030 2.281 0.947 0.828 1.000 0.923 CB 1.271 G: 15 15.131 1.955 0.256 0.654 0.929 0.786 CB 1.536 H: 14 19.829 2.223 0.499 0.795 1.000 0.923 CB 1.274 14 residues pruned to eliminate duplicates I: 16 32.847 2.096 0.852 0.937 1.000 0.867 CB 1.521 16 residues pruned to eliminate duplicates J: 34 25.462 2.164 0.575 0.549 0.909 0.606 CB 1.363 26 residues pruned to eliminate duplicates K: 13 18.604 2.284 0.329 0.838 1.000 0.833 CA 1.322 13 residues pruned to eliminate duplicates L: 11 12.127 1.872 0.193 0.835 1.000 0.900 CA 1.287 11 residues pruned to eliminate duplicates M: 8 12.755 2.005 0.434 0.688 1.000 0.857 N 1.411 8 residues pruned to eliminate duplicates N: 17 29.704 2.041 0.858 0.905 0.938 0.875 CA 1.486 17 residues pruned to eliminate duplicates O: 17 22.768 1.888 0.675 0.853 0.938 0.812 CB 1.419 P: 11 13.384 1.886 0.158 0.875 1.000 0.900 CB 1.410 11 residues pruned to eliminate duplicates Q: 8 6.158 1.869 0.248 0.492 0.714 0.429 CA 1.408 8 residues pruned to eliminate duplicates R: 13 26.052 2.329 0.627 0.822 1.000 0.917 CB 1.501 13 residues pruned to eliminate duplicates S: 12 11.892 2.008 0.488 0.502 0.818 0.636 CB 1.465 12 residues pruned to eliminate duplicates T: 17 27.208 2.097 0.625 0.880 0.938 0.812 CA 1.543 17 residues pruned to eliminate duplicates U: 7 11.061 2.051 0.325 0.742 0.833 0.833 CB 1.606 7 residues pruned to eliminate duplicates V: 15 26.616 1.979 0.790 0.884 1.000 0.786 CB 1.450 17 residues pruned to eliminate duplicates W: 19 14.877 2.094 0.603 0.435 0.889 0.556 CB 1.257 X: 16 26.256 2.126 0.591 0.888 1.000 0.933 CA 1.444 16 residues pruned to eliminate duplicates Y: 33 21.376 2.142 0.392 0.532 0.875 0.500 CB 1.404 33 residues pruned to eliminate duplicates Z: 14 22.310 2.266 0.577 0.867 1.000 0.923 CB 1.267 14 residues pruned to eliminate duplicates Z: 19 12.571 1.870 0.226 0.479 0.944 0.722 CB 1.397 19 residues pruned to eliminate duplicates Z: 13 24.914 2.046 0.915 0.852 0.917 0.917 CB 1.481 13 residues pruned to eliminate duplicates Z: 13 21.740 2.297 0.442 0.846 1.000 0.750 CA 1.408 13 residues pruned to eliminate duplicates Z: 16 31.109 2.174 0.640 0.914 1.000 0.867 CA 1.593 16 residues pruned to eliminate duplicates Z: 13 21.452 2.310 0.382 0.853 1.000 0.917 CA 1.434 13 residues pruned to eliminate duplicates Z: 16 24.470 2.082 0.625 0.867 0.933 0.800 CA 1.463 16 residues pruned to eliminate duplicates Z: 14 22.709 1.998 0.518 0.892 1.000 0.923 CA 1.492 14 residues pruned to eliminate duplicates Z: 15 24.222 2.231 0.602 0.854 0.929 0.786 CA 1.441 15 residues pruned to eliminate duplicates Z: 9 13.127 1.959 0.499 0.647 0.875 0.625 CA 1.575 9 residues pruned to eliminate duplicates Z: 17 30.518 2.106 0.845 0.872 0.875 0.750 CA 1.636 17 residues pruned to eliminate duplicates Z: 10 13.678 2.060 0.132 0.917 1.000 1.000 CA 1.380 10 residues pruned to eliminate duplicates Z: 12 25.339 2.300 0.673 0.870 1.000 0.909 CA 1.449 13 residues pruned to eliminate duplicates Z: 29 19.032 1.992 0.350 0.569 0.964 0.571 CB 1.297 15 residues pruned to eliminate duplicates Z: 10 12.672 1.979 0.411 0.543 0.889 0.667 CB 1.632 10 residues pruned to eliminate duplicates Z: 29 20.364 2.017 0.368 0.527 0.929 0.536 CB 1.462 29 residues pruned to eliminate duplicates Z: 16 34.301 2.116 0.799 0.924 1.000 0.667 CB 1.633 16 residues pruned to eliminate duplicates Z: 6 5.781 1.813 -0.050 0.547 1.000 0.400 CB 1.434 Z: 21 16.913 2.008 0.550 0.498 0.900 0.700 CB 1.353 19 residues pruned to eliminate duplicates Z: 15 13.040 1.917 0.220 0.645 0.857 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 10 11.571 2.029 0.159 0.821 1.000 0.778 CA 1.241 10 residues pruned to eliminate duplicates Z: 9 10.126 1.629 0.808 0.505 1.000 0.625 CB 1.209 Z: 6 6.309 1.948 0.284 0.441 0.800 0.200 CB 1.498 5 residues pruned to eliminate duplicates Z: 15 18.374 1.961 0.395 0.876 1.000 0.929 CB 1.305 15 residues pruned to eliminate duplicates Z: 16 30.442 2.139 0.595 0.903 1.000 0.867 CB 1.642 16 residues pruned to eliminate duplicates Z: 7 11.781 1.746 0.947 0.645 1.000 0.833 CB 1.236 7 residues pruned to eliminate duplicates Z: 17 22.863 1.923 0.612 0.866 1.000 0.812 CA 1.350 17 residues pruned to eliminate duplicates Z: 12 14.358 1.818 0.615 0.775 1.000 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 10 14.729 1.859 0.807 0.661 0.889 0.889 CB 1.416 9 residues pruned to eliminate duplicates Z: 17 26.444 2.089 0.518 0.888 1.000 0.812 CA 1.501 16 residues pruned to eliminate duplicates Z: 10 4.607 1.767 0.212 0.489 0.667 0.667 CB 1.088 Z: 23 18.702 1.961 0.425 0.688 0.864 0.727 CB 1.391 23 residues pruned to eliminate duplicates Z: 13 20.691 2.021 0.587 0.884 0.917 0.833 CB 1.468 13 residues pruned to eliminate duplicates Z: 6 11.546 2.035 0.563 0.564 1.000 0.800 CB 1.526 6 residues pruned to eliminate duplicates Z: 16 26.307 1.954 0.779 0.899 1.000 0.933 CB 1.396 16 residues pruned to eliminate duplicates Z: 16 33.160 2.144 0.821 0.947 1.000 1.000 CA 1.515 17 residues pruned to eliminate duplicates Z: 12 15.735 1.858 0.589 0.862 1.000 0.545 CA 1.180 12 residues pruned to eliminate duplicates Z: 11 14.389 1.899 0.587 0.838 0.800 0.500 CA 1.410 11 residues pruned to eliminate duplicates Z: 12 12.543 1.895 0.388 0.530 0.909 0.636 N 1.536 12 residues pruned to eliminate duplicates Z: 7 2.917 1.490 0.419 0.249 0.667 0.667 CB 1.128 Z: 9 5.317 1.758 0.584 0.424 0.625 0.500 N 1.169 Z: 16 9.737 1.945 0.247 0.415 0.867 0.733 CB 1.307 15 residues pruned to eliminate duplicates Z: 13 24.948 2.203 0.911 0.870 1.000 0.750 CB 1.248 13 residues pruned to eliminate duplicates Z: 14 16.303 2.140 0.298 0.864 1.000 0.692 CB 1.193 13 residues pruned to eliminate duplicates Z: 21 16.421 2.015 0.431 0.422 1.000 0.600 CB 1.381 21 residues pruned to eliminate duplicates Z: 8 4.639 1.838 0.340 0.515 0.857 0.714 CB 0.818 7 residues pruned to eliminate duplicates Z: 6 3.090 1.803 -0.215 0.487 1.000 0.600 N 0.989 Z: 9 3.016 1.628 -0.024 0.369 0.750 0.625 CB 1.030 Z: 16 36.648 2.162 0.851 0.937 1.000 0.933 CA 1.645 16 residues pruned to eliminate duplicates Z: 16 22.636 2.039 0.547 0.865 0.933 0.933 CA 1.454 16 residues pruned to eliminate duplicates Z: 12 21.219 2.294 0.768 0.837 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 32 26.745 2.210 0.507 0.630 0.935 0.581 CB 1.365 32 residues pruned to eliminate duplicates Z: 9 5.659 1.689 0.237 0.519 0.875 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 17 39.570 2.082 1.231 0.869 1.000 0.688 CB 1.555 16 residues pruned to eliminate duplicates Z: 8 9.115 1.988 0.188 0.684 1.000 1.000 CB 1.232 2 residues pruned to eliminate duplicates Z: 7 5.221 1.585 0.456 0.622 0.833 0.667 C 0.987 4 residues pruned to eliminate duplicates Z: 8 4.195 1.633 0.412 0.210 1.000 0.571 CB 0.968 5 residues pruned to eliminate duplicates Z: 14 11.939 2.162 0.263 0.344 0.923 0.385 CB 1.557 14 residues pruned to eliminate duplicates Z: 7 5.050 1.616 0.525 0.285 1.000 0.500 CB 1.066 Z: 7 3.327 1.667 0.669 0.393 0.500 0.500 CB 1.093 Z: 6 4.777 1.423 0.359 0.428 1.000 0.400 CA 1.191 Z: 6 3.826 1.826 -0.183 0.321 1.000 0.600 CB 1.397 6 residues pruned to eliminate duplicates Z: 8 6.187 1.734 0.368 0.412 0.857 0.714 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 6.007 1.957 0.305 0.687 0.800 0.600 CB 1.107 Z: 15 19.612 1.798 0.755 0.782 0.929 0.643 CA 1.396 15 residues pruned to eliminate duplicates Z: 18 31.746 2.032 0.924 0.823 1.000 0.765 CA 1.488 18 residues pruned to eliminate duplicates Z: 8 7.259 1.783 0.706 0.573 0.714 0.571 CA 1.178 8 residues pruned to eliminate duplicates 8 1.516 1.746 -0.242 0.107 0.571 0.286 CB 1.247 ? Z: 9 2.369 1.782 0.183 0.260 0.750 0.375 CB 0.697 9 residues pruned to eliminate duplicates Z: 8 8.988 1.850 0.347 0.731 0.857 0.714 CA 1.292 8 residues pruned to eliminate duplicates Z: 15 27.283 1.960 0.894 0.895 1.000 0.857 CB 1.408 15 residues pruned to eliminate duplicates Z: 15 17.189 2.034 0.686 0.509 0.929 0.643 CB 1.430 15 residues pruned to eliminate duplicates Z: 37 19.344 2.076 0.316 0.472 0.889 0.528 CB 1.366 37 residues pruned to eliminate duplicates Z: 10 13.282 2.300 0.226 0.499 1.000 0.778 CB 1.572 10 residues pruned to eliminate duplicates Z: 16 18.293 2.112 0.529 0.528 0.933 0.800 CB 1.524 16 residues pruned to eliminate duplicates Z: 11 13.650 2.172 0.511 0.603 0.800 0.600 CB 1.491 10 residues pruned to eliminate duplicates Z: 11 13.629 1.897 0.211 0.867 1.000 0.900 CB 1.372 11 residues pruned to eliminate duplicates Z: 7 3.647 1.359 0.480 0.294 0.833 0.500 CA 1.118 7 residues pruned to eliminate duplicates 6 0.430 1.452 -0.160 0.403 1.000 0.400 CB 0.174 ? Z: 33 10.419 1.653 0.321 0.350 0.844 0.469 CB 1.176 33 residues pruned to eliminate duplicates Z: 7 12.707 1.870 0.366 0.818 1.000 0.833 CB 1.541 7 residues pruned to eliminate duplicates Z: 17 19.308 1.749 0.588 0.854 1.000 0.812 CB 1.284 17 residues pruned to eliminate duplicates Z: 10 5.998 1.869 0.122 0.468 0.889 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 11 8.069 1.629 0.683 0.534 0.800 0.800 CB 1.125 Z: 11 8.808 1.660 0.237 0.640 0.900 0.600 O 1.322 6 residues pruned to eliminate duplicates Z: 16 35.696 2.175 0.813 0.921 1.000 1.000 CA 1.644 16 residues pruned to eliminate duplicates Z: 13 15.520 1.803 0.736 0.805 0.833 0.417 CA 1.317 13 residues pruned to eliminate duplicates Z: 30 21.268 2.187 0.469 0.564 0.897 0.621 CB 1.288 30 residues pruned to eliminate duplicates Z: 10 19.362 1.925 0.878 0.883 0.889 0.778 N 1.453 10 residues pruned to eliminate duplicates 9 1.908 1.516 0.362 0.185 0.500 0.375 O 0.955 ? Z: 10 13.156 2.071 0.220 0.650 1.000 0.667 CB 1.509 9 residues pruned to eliminate duplicates Z: 13 7.557 1.708 0.137 0.394 0.917 0.417 CB 1.370 Z: 14 6.710 1.660 0.461 0.279 0.846 0.385 CB 1.164 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 11.668 1.831 0.308 0.546 0.882 0.706 CB 1.280 16 residues pruned to eliminate duplicates Z: 7 6.346 1.645 0.972 0.275 0.833 0.667 CA 1.236 Z: 6 5.192 1.435 1.060 0.338 1.000 0.400 CB 0.937 6 residues pruned to eliminate duplicates Z: 20 18.313 2.107 0.596 0.445 0.947 0.579 CB 1.395 21 residues pruned to eliminate duplicates Z: 6 3.745 1.612 0.101 0.313 1.000 0.000 CA 1.160 6 residues pruned to eliminate duplicates Z: 21 15.692 2.056 0.525 0.406 0.900 0.600 CB 1.372 21 residues pruned to eliminate duplicates Z: 6 4.926 1.830 0.448 0.231 0.800 0.000 CA 1.421 6 residues pruned to eliminate duplicates Z: 20 16.783 2.071 0.662 0.435 0.947 0.526 CB 1.263 20 residues pruned to eliminate duplicates Z: 16 17.592 2.166 0.577 0.460 0.933 0.667 CB 1.484 16 residues pruned to eliminate duplicates Z: 6 2.474 1.694 0.358 0.258 0.600 0.400 CB 1.058 6 residues pruned to eliminate duplicates Z: 21 14.310 2.082 0.448 0.345 0.950 0.500 CB 1.322 21 residues pruned to eliminate duplicates Z: 19 16.942 2.129 0.625 0.434 0.889 0.667 CB 1.391 19 residues pruned to eliminate duplicates Z: 22 15.506 1.995 0.648 0.384 0.952 0.571 CB 1.223 22 residues pruned to eliminate duplicates Z: 20 14.999 2.044 0.547 0.461 0.947 0.737 CB 1.195 20 residues pruned to eliminate duplicates Z: 18 12.856 2.116 0.548 0.403 0.824 0.588 CB 1.280 18 residues pruned to eliminate duplicates Z: 8 9.949 2.027 0.524 0.508 0.857 0.429 CA 1.409 7 residues pruned to eliminate duplicates Z: 6 4.473 1.681 0.363 0.351 1.000 0.400 N 1.026 6 residues pruned to eliminate duplicates Z: 24 21.709 1.927 0.573 0.704 0.913 0.609 CA 1.358 26 residues pruned to eliminate duplicates Z: 18 19.117 1.908 0.584 0.773 0.941 0.765 CB 1.280 18 residues pruned to eliminate duplicates Z: 14 11.605 1.943 0.417 0.525 0.923 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 33 19.280 1.902 0.388 0.603 0.875 0.688 CB 1.338 56 residues pruned to eliminate duplicates Z: 14 13.504 2.081 0.290 0.572 0.923 0.692 CB 1.410 Z: 9 11.793 1.900 0.275 0.860 1.000 0.875 CB 1.265 7 residues pruned to eliminate duplicates Z: 16 23.749 1.920 0.676 0.871 1.000 0.733 CA 1.390 9 residues pruned to eliminate duplicates Z: 15 17.894 1.945 0.605 0.819 0.857 0.786 CB 1.355 15 residues pruned to eliminate duplicates Z: 23 21.462 1.993 0.546 0.665 0.909 0.591 CB 1.402 23 residues pruned to eliminate duplicates Z: 22 20.586 1.999 0.563 0.668 0.857 0.619 CB 1.435 22 residues pruned to eliminate duplicates Z: 21 21.646 1.936 0.722 0.706 0.900 0.450 CB 1.338 21 residues pruned to eliminate duplicates Z: 21 22.435 2.005 0.647 0.693 0.900 0.650 CB 1.415 21 residues pruned to eliminate duplicates Z: 23 24.403 2.006 0.766 0.665 0.864 0.545 CB 1.459 23 residues pruned to eliminate duplicates Z: 16 24.536 1.959 0.943 0.875 0.933 0.867 CB 1.296 16 residues pruned to eliminate duplicates Z: 15 28.024 1.969 0.903 0.871 1.000 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 23 26.937 2.013 0.660 0.740 0.955 0.682 CA 1.452 23 residues pruned to eliminate duplicates Z: 15 27.134 1.976 0.903 0.867 1.000 0.786 CB 1.411 15 residues pruned to eliminate duplicates Z: 16 36.953 2.159 0.937 0.933 1.000 0.933 CB 1.592 16 residues pruned to eliminate duplicates Z: 17 31.814 2.131 0.880 0.868 1.000 0.875 CA 1.451 16 residues pruned to eliminate duplicates Z: 17 36.541 2.072 0.950 0.878 1.000 0.812 CA 1.640 18 residues pruned to eliminate duplicates Z: 16 35.218 2.179 0.781 0.934 1.000 0.867 CA 1.634 16 residues pruned to eliminate duplicates Z: 17 36.955 2.121 0.935 0.914 1.000 0.875 CB 1.592 17 residues pruned to eliminate duplicates Z: 18 31.731 2.082 0.931 0.819 1.000 0.824 CA 1.452 18 residues pruned to eliminate duplicates Z: 19 28.030 2.079 0.888 0.777 0.944 0.778 CB 1.396 19 residues pruned to eliminate duplicates Z: 18 32.213 2.103 0.954 0.815 1.000 0.765 CA 1.446 18 residues pruned to eliminate duplicates Z: 13 20.715 1.910 0.924 0.722 1.000 0.583 CA 1.331 13 residues pruned to eliminate duplicates Z: 18 31.504 2.075 1.090 0.798 0.941 0.706 CA 1.442 17 residues pruned to eliminate duplicates Z: 16 32.209 2.179 0.849 0.903 0.933 0.733 CA 1.576 16 residues pruned to eliminate duplicates Z: 17 25.205 2.013 1.019 0.723 0.938 0.625 CA 1.353 17 residues pruned to eliminate duplicates Z: 17 16.847 2.019 0.655 0.574 0.875 0.562 CB 1.342 17 residues pruned to eliminate duplicates Z: 14 17.208 2.071 0.684 0.649 0.846 0.615 CB 1.408 14 residues pruned to eliminate duplicates Z: 13 16.875 1.984 0.652 0.609 0.917 0.667 CA 1.462 13 residues pruned to eliminate duplicates Z: 35 25.207 2.111 0.539 0.554 0.941 0.559 CB 1.341 34 residues pruned to eliminate duplicates Z: 7 4.309 1.537 0.132 0.387 1.000 0.500 O 1.140 Z: 6 6.117 1.954 0.838 0.374 0.600 0.000 N 1.453 6 residues pruned to eliminate duplicates Z: 16 11.264 1.892 0.356 0.370 0.867 0.467 N 1.504 23 residues pruned to eliminate duplicates Z: 35 22.538 2.163 0.412 0.533 0.882 0.500 CB 1.389 35 residues pruned to eliminate duplicates Z: 38 22.972 2.082 0.452 0.520 0.892 0.541 CB 1.374 38 residues pruned to eliminate duplicates Z: 20 22.795 2.222 0.597 0.744 0.895 0.789 CB 1.324 20 residues pruned to eliminate duplicates Z: 35 26.952 2.142 0.446 0.581 0.971 0.588 CB 1.421 38 residues pruned to eliminate duplicates Z: 16 20.942 2.123 0.543 0.739 1.000 0.733 CB 1.332 16 residues pruned to eliminate duplicates Z: 37 26.991 2.092 0.446 0.569 0.972 0.667 CB 1.431 37 residues pruned to eliminate duplicates Z: 37 27.450 2.118 0.511 0.561 0.944 0.611 CB 1.427 37 residues pruned to eliminate duplicates Z: 23 23.539 2.147 0.630 0.649 0.955 0.682 CB 1.308 23 residues pruned to eliminate duplicates Z: 23 25.371 2.137 0.741 0.668 0.955 0.682 CB 1.304 23 residues pruned to eliminate duplicates Z: 35 28.202 2.133 0.496 0.583 0.941 0.618 CB 1.487 35 residues pruned to eliminate duplicates Z: 37 24.766 2.116 0.441 0.549 0.944 0.583 CB 1.365 37 residues pruned to eliminate duplicates Z: 24 21.754 2.126 0.520 0.656 0.913 0.696 CB 1.329 24 residues pruned to eliminate duplicates Z: 33 26.705 2.192 0.521 0.578 0.938 0.656 CB 1.402 33 residues pruned to eliminate duplicates Z: 37 25.607 2.107 0.402 0.602 0.944 0.611 CB 1.388 37 residues pruned to eliminate duplicates Z: 56 23.698 2.030 0.332 0.475 0.909 0.582 CB 1.333 56 residues pruned to eliminate duplicates Z: 13 24.990 2.322 0.695 0.796 1.000 0.667 CA 1.414 13 residues pruned to eliminate duplicates Z: 50 27.111 2.104 0.481 0.473 0.898 0.490 CB 1.423 49 residues pruned to eliminate duplicates Z: 6 2.083 1.381 0.771 0.299 0.800 0.600 N 0.596 6 residues pruned to eliminate duplicates Z: 51 25.157 2.084 0.428 0.491 0.880 0.620 CB 1.371 30 residues pruned to eliminate duplicates Z: 8 5.256 1.481 0.701 0.489 0.857 0.429 CA 0.930 8 residues pruned to eliminate duplicates Z: 37 23.868 2.095 0.448 0.502 0.917 0.750 CB 1.427 37 residues pruned to eliminate duplicates Z: 30 17.020 1.989 0.280 0.454 0.966 0.655 CB 1.347 30 residues pruned to eliminate duplicates Z: 54 27.498 2.058 0.521 0.527 0.925 0.604 CB 1.271 52 residues pruned to eliminate duplicates Z: 14 17.287 1.971 0.591 0.705 0.923 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 30 18.365 2.023 0.370 0.534 0.862 0.621 CB 1.380 30 residues pruned to eliminate duplicates Z: 31 18.877 1.998 0.396 0.518 0.867 0.500 CB 1.401 31 residues pruned to eliminate duplicates Z: 34 22.625 2.078 0.435 0.612 0.879 0.545 CB 1.351 34 residues pruned to eliminate duplicates Z: 25 18.046 1.911 0.501 0.525 0.833 0.500 CB 1.504 25 residues pruned to eliminate duplicates Z: 14 18.197 1.905 0.388 0.814 1.000 0.846 CA 1.452 14 residues pruned to eliminate duplicates Z: 51 24.595 2.010 0.380 0.483 0.880 0.620 CA 1.450 51 residues pruned to eliminate duplicates Z: 15 17.343 2.030 0.473 0.704 0.857 0.643 CB 1.502 15 residues pruned to eliminate duplicates Z: 16 12.971 1.984 0.127 0.678 0.800 0.533 N 1.589 16 residues pruned to eliminate duplicates Z: 14 15.067 2.061 0.114 0.743 0.923 0.769 CA 1.587 14 residues pruned to eliminate duplicates Z: 13 16.926 2.054 0.172 0.739 1.000 0.833 CA 1.638 13 residues pruned to eliminate duplicates Z: 50 25.821 2.036 0.485 0.528 0.898 0.612 CB 1.321 50 residues pruned to eliminate duplicates Z: 42 18.509 2.032 0.277 0.499 0.805 0.488 CB 1.386 42 residues pruned to eliminate duplicates Z: 23 11.918 1.979 0.269 0.526 0.727 0.591 CB 1.356 23 residues pruned to eliminate duplicates Z: 39 22.254 2.081 0.380 0.595 0.816 0.605 CB 1.407 39 residues pruned to eliminate duplicates Z: 53 25.978 2.056 0.472 0.516 0.885 0.596 CB 1.325 53 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 8 B: 23 C: 18 D: 12 E: 49 F: 21 CC for partial structure against native data = 24.48 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.563, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.649, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.732, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.801 for dens.mod. cycle 4 = 0.300, Contrast = 0.731, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 0.728, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 0.728, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.725, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.722, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.719, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1288 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 39.391 2.149 1.004 0.927 1.000 0.600 CA 1.655 B: 11 12.507 2.218 0.293 0.539 0.900 0.700 CB 1.476 C: 13 24.320 2.271 0.498 0.875 1.000 0.833 CA 1.502 D: 16 11.673 1.777 0.198 0.757 0.867 0.667 CA 1.299 16 residues pruned to eliminate duplicates E: 17 27.887 2.094 0.670 0.870 0.938 0.688 CB 1.552 17 residues pruned to eliminate duplicates F: 9 13.375 2.147 0.166 0.872 1.000 1.000 CA 1.377 G: 17 29.486 2.052 0.678 0.931 1.000 0.875 CA 1.496 17 residues pruned to eliminate duplicates H: 11 11.710 2.249 0.040 0.545 1.000 0.700 CB 1.515 11 residues pruned to eliminate duplicates I: 11 9.487 2.235 0.013 0.523 0.800 0.600 CB 1.620 11 residues pruned to eliminate duplicates J: 15 27.848 2.166 0.561 0.911 1.000 0.929 CA 1.560 15 residues pruned to eliminate duplicates K: 14 19.750 2.035 0.455 0.916 0.923 0.846 CB 1.416 L: 7 10.534 1.833 0.365 0.639 1.000 0.667 CB 1.510 M: 15 23.001 2.125 0.551 0.828 1.000 0.786 CB 1.404 14 residues pruned to eliminate duplicates N: 7 6.655 1.809 0.463 0.248 1.000 0.667 CB 1.373 O: 23 11.605 1.968 0.403 0.331 0.864 0.455 CB 1.249 P: 15 26.049 2.140 0.659 0.880 1.000 0.857 CA 1.421 14 residues pruned to eliminate duplicates Q: 16 14.915 1.954 0.490 0.596 0.800 0.533 CA 1.508 12 residues pruned to eliminate duplicates R: 17 25.960 2.073 0.695 0.871 0.875 0.812 CB 1.540 17 residues pruned to eliminate duplicates S: 15 26.869 2.190 0.485 0.897 1.000 0.857 CA 1.580 15 residues pruned to eliminate duplicates T: 14 23.733 2.158 0.706 0.819 0.923 0.692 CB 1.468 14 residues pruned to eliminate duplicates U: 9 17.301 2.308 0.493 0.579 1.000 0.625 CB 1.646 10 residues pruned to eliminate duplicates V: 8 6.924 1.718 0.479 0.461 0.857 0.571 CB 1.250 W: 7 5.709 1.852 0.319 0.375 0.667 0.500 CA 1.635 7 residues pruned to eliminate duplicates X: 11 15.862 2.202 0.368 0.547 1.000 0.600 CB 1.591 11 residues pruned to eliminate duplicates Y: 13 20.666 2.167 0.337 0.882 1.000 0.833 CB 1.490 13 residues pruned to eliminate duplicates Z: 21 15.872 2.050 0.606 0.370 0.950 0.500 CB 1.304 23 residues pruned to eliminate duplicates Z: 20 9.315 1.999 0.447 0.404 0.737 0.579 CB 1.108 20 residues pruned to eliminate duplicates Z: 22 21.182 2.038 0.625 0.666 0.810 0.619 CB 1.478 14 residues pruned to eliminate duplicates Z: 16 24.203 2.144 0.407 0.897 1.000 0.800 CA 1.483 16 residues pruned to eliminate duplicates Z: 12 5.924 1.762 0.459 0.505 0.636 0.545 CB 1.086 Z: 11 11.619 1.913 0.506 0.585 0.800 0.600 CB 1.469 11 residues pruned to eliminate duplicates Z: 10 12.365 2.035 0.159 0.914 1.000 1.000 CA 1.236 10 residues pruned to eliminate duplicates Z: 7 7.034 1.737 0.336 0.722 1.000 0.667 CB 1.012 Z: 15 28.567 2.111 0.957 0.902 0.929 0.643 CB 1.420 15 residues pruned to eliminate duplicates Z: 6 3.309 1.707 0.214 0.491 0.800 0.400 CB 0.901 Z: 23 26.125 2.034 0.653 0.713 0.909 0.636 CB 1.502 21 residues pruned to eliminate duplicates Z: 10 11.987 2.066 0.187 0.881 1.000 0.778 CA 1.179 10 residues pruned to eliminate duplicates Z: 18 12.382 1.860 0.349 0.636 0.824 0.647 CA 1.279 18 residues pruned to eliminate duplicates Z: 15 22.062 1.974 0.631 0.863 1.000 0.571 CB 1.344 15 residues pruned to eliminate duplicates Z: 15 20.047 2.075 0.446 0.824 0.929 0.643 CA 1.452 15 residues pruned to eliminate duplicates Z: 6 4.912 1.827 0.377 0.425 0.600 0.400 CA 1.573 Z: 10 8.309 2.209 -0.089 0.539 0.889 0.556 CB 1.490 10 residues pruned to eliminate duplicates Z: 9 13.811 2.138 0.281 0.887 1.000 0.875 CA 1.286 9 residues pruned to eliminate duplicates Z: 21 15.655 2.061 0.510 0.490 0.850 0.700 CB 1.337 21 residues pruned to eliminate duplicates Z: 16 22.639 1.961 0.690 0.864 1.000 0.667 CB 1.293 16 residues pruned to eliminate duplicates Z: 15 13.973 2.047 0.289 0.811 0.929 0.786 CB 1.163 15 residues pruned to eliminate duplicates Z: 11 11.900 2.225 0.302 0.482 0.900 0.600 CB 1.470 11 residues pruned to eliminate duplicates Z: 9 6.617 1.560 0.968 0.714 0.875 0.625 CB 0.718 7 residues pruned to eliminate duplicates Z: 14 23.565 2.023 0.836 0.879 0.923 0.923 CB 1.383 14 residues pruned to eliminate duplicates Z: 16 19.775 1.907 0.571 0.847 0.933 0.667 CB 1.356 16 residues pruned to eliminate duplicates Z: 23 12.962 2.026 0.249 0.460 0.864 0.500 CB 1.318 10 residues pruned to eliminate duplicates Z: 17 19.675 1.891 0.628 0.883 1.000 0.750 CB 1.156 17 residues pruned to eliminate duplicates Z: 7 4.759 1.636 0.900 0.455 0.667 0.167 N 0.982 Z: 7 5.319 1.814 0.133 0.478 0.833 0.500 CB 1.296 Z: 11 10.878 2.196 0.145 0.516 0.900 0.800 CB 1.496 11 residues pruned to eliminate duplicates Z: 61 31.529 2.046 0.428 0.541 0.917 0.617 CB 1.460 63 residues pruned to eliminate duplicates Z: 15 26.863 2.118 0.805 0.849 1.000 0.714 CA 1.392 15 residues pruned to eliminate duplicates Z: 15 10.299 2.062 0.063 0.458 1.000 0.500 CB 1.312 15 residues pruned to eliminate duplicates Z: 34 16.482 2.019 0.295 0.468 0.848 0.606 CB 1.336 34 residues pruned to eliminate duplicates Z: 22 14.227 1.930 0.397 0.508 0.905 0.714 CB 1.262 35 residues pruned to eliminate duplicates Z: 14 22.321 2.154 0.480 0.835 0.923 0.615 CB 1.575 14 residues pruned to eliminate duplicates Z: 10 10.511 2.040 0.009 0.869 1.000 1.000 CA 1.243 Z: 17 24.913 1.966 0.771 0.907 0.938 0.625 CB 1.356 17 residues pruned to eliminate duplicates Z: 10 11.585 1.973 0.142 0.784 1.000 0.778 CA 1.336 10 residues pruned to eliminate duplicates Z: 6 7.392 1.914 0.182 0.692 0.800 0.800 CB 1.532 13 residues pruned to eliminate duplicates Z: 6 7.261 1.922 0.156 0.763 0.800 0.400 CB 1.447 6 residues pruned to eliminate duplicates Z: 17 25.669 1.937 0.748 0.886 1.000 0.750 CB 1.368 17 residues pruned to eliminate duplicates Z: 10 12.376 2.009 0.470 0.578 0.889 0.667 CA 1.458 Z: 14 25.504 2.196 0.596 0.866 1.000 0.923 CA 1.478 14 residues pruned to eliminate duplicates Z: 13 20.250 2.225 0.431 0.854 1.000 0.917 CB 1.356 13 residues pruned to eliminate duplicates Z: 12 12.257 1.843 0.256 0.898 1.000 0.818 CA 1.142 10 residues pruned to eliminate duplicates Z: 7 4.316 1.797 0.083 0.412 0.833 0.667 CB 1.192 Z: 35 14.383 1.872 0.333 0.395 0.853 0.559 CB 1.295 35 residues pruned to eliminate duplicates Z: 22 13.367 2.038 0.529 0.304 0.905 0.429 CB 1.287 22 residues pruned to eliminate duplicates Z: 18 33.775 2.099 0.911 0.814 1.000 0.824 CA 1.555 18 residues pruned to eliminate duplicates Z: 16 35.601 2.130 0.847 0.938 1.000 0.933 CA 1.625 16 residues pruned to eliminate duplicates Z: 17 24.966 1.910 0.826 0.864 1.000 0.750 CB 1.312 17 residues pruned to eliminate duplicates Z: 6 5.501 1.764 0.257 0.432 1.000 0.600 CB 1.190 Z: 7 10.077 1.672 0.562 0.665 1.000 0.500 N 1.352 5 residues pruned to eliminate duplicates Z: 10 8.522 1.722 0.636 0.312 0.889 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 8 4.859 1.889 0.039 0.370 0.857 0.857 CB 1.255 8 residues pruned to eliminate duplicates Z: 51 21.521 2.040 0.457 0.492 0.820 0.540 CB 1.259 42 residues pruned to eliminate duplicates Z: 16 25.305 2.121 0.501 0.886 1.000 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 6 5.841 1.786 0.406 0.408 0.800 0.400 N 1.433 5 residues pruned to eliminate duplicates Z: 6 4.473 1.670 0.564 0.826 0.600 0.400 N 0.962 Z: 6 3.114 1.411 0.101 0.399 1.000 0.600 O 0.997 Z: 10 6.371 1.727 0.558 0.417 0.667 0.444 CB 1.291 7 residues pruned to eliminate duplicates Z: 7 8.076 1.627 0.645 0.650 0.833 0.833 O 1.286 7 residues pruned to eliminate duplicates Z: 8 4.606 1.469 0.459 0.475 0.714 0.571 CA 1.166 Z: 13 4.681 1.779 0.218 0.314 0.667 0.333 CB 1.148 7 residues pruned to eliminate duplicates Z: 6 3.705 1.562 0.632 0.450 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 13 8.370 1.836 0.612 0.360 0.833 0.250 CB 1.140 9 residues pruned to eliminate duplicates Z: 28 15.093 1.966 0.421 0.528 0.852 0.630 CB 1.187 27 residues pruned to eliminate duplicates Z: 6 2.093 1.866 -0.302 0.835 1.000 0.600 CB 0.539 Z: 15 25.620 2.027 0.952 0.889 0.929 0.786 CB 1.342 Z: 6 7.323 1.804 0.360 0.635 1.000 0.600 CB 1.176 12 residues pruned to eliminate duplicates Z: 7 5.473 1.704 0.475 0.504 0.833 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 8 4.720 1.524 0.555 0.330 0.857 0.143 CB 1.058 Z: 17 28.017 2.077 0.781 0.864 0.875 0.750 CA 1.587 17 residues pruned to eliminate duplicates Z: 52 24.022 2.036 0.471 0.517 0.863 0.549 CB 1.280 51 residues pruned to eliminate duplicates Z: 14 5.714 1.828 0.105 0.576 0.846 0.846 CB 0.862 6 1.982 1.332 0.504 0.464 0.800 0.800 CB 0.574 ? Z: 7 2.302 1.598 -0.010 0.234 0.667 0.333 N 1.214 7 residues pruned to eliminate duplicates Z: 16 27.550 2.117 0.555 0.885 1.000 0.933 CA 1.561 22 residues pruned to eliminate duplicates Z: 16 14.670 2.006 0.617 0.419 0.933 0.733 CB 1.362 16 residues pruned to eliminate duplicates Z: 13 12.468 2.069 0.428 0.473 0.917 0.667 CB 1.366 13 residues pruned to eliminate duplicates Z: 16 9.674 1.763 0.659 0.412 0.867 0.600 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 2.080 1.647 -0.316 0.426 0.714 0.429 CB 1.055 Z: 6 8.713 1.769 0.553 0.667 0.800 0.800 N 1.520 7 residues pruned to eliminate duplicates Z: 26 17.204 1.966 0.414 0.525 0.880 0.520 CB 1.372 26 residues pruned to eliminate duplicates Z: 10 22.728 2.062 0.905 0.856 0.889 0.667 N 1.600 10 residues pruned to eliminate duplicates Z: 10 8.244 1.858 0.508 0.580 0.778 0.778 CB 1.168 7 residues pruned to eliminate duplicates Z: 11 13.367 2.205 0.144 0.587 1.000 0.600 CB 1.541 11 residues pruned to eliminate duplicates Z: 8 5.580 1.796 0.176 0.443 0.857 0.714 CB 1.235 9 residues pruned to eliminate duplicates Z: 11 3.499 1.603 -0.023 0.439 0.900 0.300 CB 0.835 11 residues pruned to eliminate duplicates Z: 8 3.772 1.634 0.467 0.513 1.000 0.714 CB 0.587 Z: 6 5.624 1.905 0.300 0.445 1.000 0.600 CA 1.075 Z: 8 2.239 1.376 0.697 0.354 0.714 0.286 CB 0.594 Z: 6 2.450 1.422 -0.082 0.634 0.800 0.600 CB 0.926 Z: 14 10.331 1.844 0.635 0.465 0.846 0.692 CB 1.164 14 residues pruned to eliminate duplicates Z: 6 8.133 1.773 0.380 0.765 1.000 0.600 CB 1.175 Z: 9 10.711 2.035 0.174 0.635 0.875 0.875 N 1.597 9 residues pruned to eliminate duplicates Z: 9 5.127 1.814 0.251 0.327 0.750 0.625 CA 1.289 Z: 9 3.441 1.408 0.503 0.322 0.750 0.500 CB 0.933 4 residues pruned to eliminate duplicates Z: 15 18.001 1.942 0.584 0.808 1.000 0.786 CB 1.196 14 residues pruned to eliminate duplicates Z: 16 20.195 1.938 0.453 0.867 1.000 0.867 CB 1.354 16 residues pruned to eliminate duplicates Z: 28 17.156 1.972 0.331 0.463 0.889 0.630 CB 1.469 28 residues pruned to eliminate duplicates Z: 7 6.307 2.088 0.352 0.477 1.000 0.667 CA 0.934 7 residues pruned to eliminate duplicates Z: 6 4.718 1.234 0.364 0.810 1.000 0.600 O 0.957 Z: 11 4.279 1.649 0.304 0.316 0.700 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 23 30.193 2.056 0.757 0.735 0.955 0.591 CB 1.512 30 residues pruned to eliminate duplicates Z: 46 26.461 2.095 0.373 0.497 0.956 0.667 CB 1.440 46 residues pruned to eliminate duplicates Z: 11 11.883 1.908 0.381 0.885 0.900 0.900 CA 1.144 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 9.361 1.802 0.305 0.413 0.800 0.467 O 1.407 18 residues pruned to eliminate duplicates Z: 6 3.783 1.536 0.297 0.324 1.000 0.600 N 1.030 6 residues pruned to eliminate duplicates Z: 24 23.187 2.041 0.632 0.615 0.870 0.565 CB 1.496 24 residues pruned to eliminate duplicates Z: 22 23.652 2.025 0.710 0.679 0.905 0.714 CB 1.398 22 residues pruned to eliminate duplicates Z: 19 23.968 2.086 0.712 0.701 0.944 0.556 CB 1.395 19 residues pruned to eliminate duplicates Z: 20 18.370 2.017 0.771 0.475 0.895 0.421 CB 1.352 20 residues pruned to eliminate duplicates Z: 23 19.721 1.970 0.770 0.605 0.818 0.545 CB 1.334 23 residues pruned to eliminate duplicates Z: 21 22.125 2.087 0.689 0.697 0.850 0.600 CB 1.380 21 residues pruned to eliminate duplicates Z: 22 19.750 2.013 0.747 0.596 0.857 0.476 CB 1.304 22 residues pruned to eliminate duplicates Z: 20 21.337 2.052 0.826 0.683 0.842 0.526 CB 1.311 20 residues pruned to eliminate duplicates Z: 21 21.944 2.090 0.674 0.670 0.850 0.600 CB 1.410 21 residues pruned to eliminate duplicates Z: 22 21.746 2.028 0.758 0.638 0.905 0.571 CB 1.293 22 residues pruned to eliminate duplicates Z: 21 21.261 2.012 0.744 0.623 0.850 0.650 CB 1.420 21 residues pruned to eliminate duplicates Z: 22 27.476 2.048 0.894 0.690 0.905 0.667 CB 1.435 21 residues pruned to eliminate duplicates Z: 16 27.183 1.994 0.848 0.899 1.000 0.733 CB 1.361 16 residues pruned to eliminate duplicates Z: 18 25.441 1.874 1.021 0.906 1.000 0.706 CB 1.158 18 residues pruned to eliminate duplicates Z: 16 24.782 1.965 0.841 0.874 1.000 0.733 CB 1.288 16 residues pruned to eliminate duplicates Z: 31 27.344 2.083 0.578 0.665 0.900 0.567 CB 1.449 55 residues pruned to eliminate duplicates Z: 24 26.150 2.026 0.841 0.684 0.913 0.565 CB 1.352 Z: 17 35.342 2.092 0.955 0.848 1.000 0.688 CA 1.602 17 residues pruned to eliminate duplicates Z: 21 31.530 2.083 0.891 0.718 0.950 0.650 CB 1.547 25 residues pruned to eliminate duplicates Z: 15 34.270 2.134 0.979 0.927 1.000 0.786 CB 1.520 15 residues pruned to eliminate duplicates Z: 17 29.836 2.064 1.071 0.798 1.000 0.625 CB 1.345 17 residues pruned to eliminate duplicates Z: 19 29.193 2.038 0.889 0.822 1.000 0.722 CA 1.352 19 residues pruned to eliminate duplicates Z: 18 32.011 2.083 1.006 0.818 0.941 0.647 CA 1.498 18 residues pruned to eliminate duplicates Z: 17 30.201 2.072 0.942 0.812 1.000 0.875 CB 1.430 17 residues pruned to eliminate duplicates Z: 18 28.341 2.091 0.912 0.812 0.941 0.765 CA 1.393 18 residues pruned to eliminate duplicates Z: 18 31.535 2.126 0.842 0.806 1.000 0.765 CA 1.496 18 residues pruned to eliminate duplicates Z: 18 30.364 2.108 0.837 0.800 1.000 0.824 CA 1.463 18 residues pruned to eliminate duplicates Z: 11 29.526 2.155 1.155 0.802 1.000 0.800 CA 1.544 11 residues pruned to eliminate duplicates Z: 17 31.209 2.132 0.855 0.844 1.000 0.812 CB 1.468 17 residues pruned to eliminate duplicates Z: 17 31.110 2.120 0.969 0.845 1.000 0.875 CA 1.386 16 residues pruned to eliminate duplicates Z: 16 27.430 2.146 0.609 0.858 1.000 0.800 CA 1.511 16 residues pruned to eliminate duplicates Z: 21 10.776 1.783 0.461 0.467 0.800 0.500 CB 1.196 48 residues pruned to eliminate duplicates Z: 17 14.208 1.874 0.764 0.497 0.812 0.500 CB 1.327 17 residues pruned to eliminate duplicates Z: 35 21.332 2.116 0.455 0.499 0.912 0.588 CB 1.304 35 residues pruned to eliminate duplicates Z: 14 8.392 1.927 0.248 0.457 0.769 0.385 CB 1.315 14 residues pruned to eliminate duplicates Z: 10 16.909 2.306 0.303 0.626 1.000 0.778 CB 1.667 10 residues pruned to eliminate duplicates Z: 10 16.136 2.294 0.322 0.660 0.889 0.778 CB 1.720 10 residues pruned to eliminate duplicates Z: 6 4.905 1.800 0.264 0.466 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 35 19.106 2.081 0.355 0.494 0.824 0.588 CB 1.419 35 residues pruned to eliminate duplicates Z: 21 13.026 1.970 0.243 0.400 0.900 0.400 CB 1.468 21 residues pruned to eliminate duplicates Z: 19 11.979 2.099 0.091 0.473 0.889 0.556 CB 1.425 19 residues pruned to eliminate duplicates Z: 38 18.973 2.038 0.412 0.492 0.838 0.459 CB 1.304 38 residues pruned to eliminate duplicates Z: 18 20.526 2.095 0.635 0.656 0.941 0.588 CB 1.336 18 residues pruned to eliminate duplicates Z: 22 20.234 2.139 0.525 0.667 0.857 0.619 CB 1.353 22 residues pruned to eliminate duplicates Z: 24 21.623 2.080 0.596 0.650 0.913 0.696 CB 1.294 24 residues pruned to eliminate duplicates Z: 35 23.850 2.138 0.459 0.530 0.912 0.618 CB 1.396 35 residues pruned to eliminate duplicates Z: 24 23.123 2.077 0.486 0.664 0.957 0.739 CB 1.403 24 residues pruned to eliminate duplicates Z: 36 28.036 2.134 0.435 0.590 1.000 0.657 CB 1.419 36 residues pruned to eliminate duplicates Z: 29 22.049 2.062 0.599 0.559 0.857 0.607 CB 1.393 40 residues pruned to eliminate duplicates Z: 35 24.496 2.140 0.409 0.548 0.941 0.618 CB 1.413 35 residues pruned to eliminate duplicates Z: 21 23.754 2.146 0.655 0.654 0.950 0.500 CB 1.364 22 residues pruned to eliminate duplicates Z: 14 16.322 2.143 0.392 0.712 0.923 0.615 CA 1.356 14 residues pruned to eliminate duplicates Z: 33 26.152 2.154 0.483 0.503 0.938 0.625 CB 1.539 33 residues pruned to eliminate duplicates Z: 49 25.328 2.084 0.368 0.482 0.917 0.688 CB 1.424 49 residues pruned to eliminate duplicates Z: 20 20.779 2.156 0.421 0.626 0.895 0.684 CA 1.545 20 residues pruned to eliminate duplicates Z: 18 9.517 1.940 0.294 0.383 0.824 0.471 CB 1.264 18 residues pruned to eliminate duplicates Z: 52 24.673 2.045 0.409 0.510 0.922 0.569 CB 1.289 52 residues pruned to eliminate duplicates Z: 48 24.902 2.110 0.372 0.480 0.894 0.596 CB 1.433 48 residues pruned to eliminate duplicates Z: 34 15.143 1.953 0.185 0.388 0.939 0.455 CB 1.366 34 residues pruned to eliminate duplicates Z: 34 21.264 2.095 0.491 0.508 0.879 0.576 CB 1.337 34 residues pruned to eliminate duplicates Z: 16 10.425 1.944 0.263 0.351 0.933 0.533 CB 1.379 16 residues pruned to eliminate duplicates Z: 18 12.096 1.966 0.419 0.346 1.000 0.588 CB 1.242 18 residues pruned to eliminate duplicates Z: 34 16.273 2.000 0.290 0.398 0.879 0.515 CB 1.392 34 residues pruned to eliminate duplicates Z: 20 12.713 1.879 0.312 0.387 1.000 0.632 CB 1.333 20 residues pruned to eliminate duplicates Z: 17 10.832 1.968 0.300 0.323 1.000 0.562 CB 1.286 17 residues pruned to eliminate duplicates Z: 57 23.218 1.999 0.376 0.418 0.857 0.554 CA 1.435 57 residues pruned to eliminate duplicates Z: 17 11.746 1.993 0.314 0.393 0.938 0.625 CA 1.338 17 residues pruned to eliminate duplicates Z: 27 16.538 2.058 0.222 0.501 0.885 0.731 CB 1.457 27 residues pruned to eliminate duplicates Z: 18 10.474 2.018 0.429 0.326 0.882 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 36 16.083 2.010 0.340 0.398 0.886 0.600 CB 1.269 36 residues pruned to eliminate duplicates Z: 62 33.477 2.087 0.385 0.526 0.967 0.639 CB 1.494 62 residues pruned to eliminate duplicates Z: 50 24.983 2.084 0.391 0.509 0.918 0.612 CB 1.328 50 residues pruned to eliminate duplicates Z: 54 22.577 2.027 0.334 0.483 0.887 0.509 CB 1.316 54 residues pruned to eliminate duplicates Z: 49 22.917 2.059 0.399 0.426 0.875 0.625 CB 1.418 49 residues pruned to eliminate duplicates Z: 50 24.449 2.040 0.336 0.506 0.898 0.490 CB 1.418 50 residues pruned to eliminate duplicates Z: 10 16.430 2.096 0.376 0.783 1.000 1.000 CA 1.480 10 residues pruned to eliminate duplicates Z: 17 13.351 1.996 0.456 0.625 0.812 0.562 CA 1.257 17 residues pruned to eliminate duplicates Z: 37 24.237 2.083 0.447 0.604 0.861 0.583 CB 1.410 36 residues pruned to eliminate duplicates Z: 8 14.896 2.077 0.592 0.863 1.000 0.714 CA 1.249 8 residues pruned to eliminate duplicates Z: 48 24.257 2.071 0.424 0.551 0.851 0.596 CB 1.340 50 residues pruned to eliminate duplicates Z: 13 16.010 2.058 0.270 0.763 1.000 0.917 CA 1.400 13 residues pruned to eliminate duplicates Z: 9 11.068 2.128 0.033 0.668 1.000 0.875 CA 1.525 9 residues pruned to eliminate duplicates Z: 53 21.111 2.010 0.367 0.486 0.846 0.577 CB 1.278 53 residues pruned to eliminate duplicates Z: 15 17.199 1.995 0.322 0.656 1.000 0.786 CA 1.508 15 residues pruned to eliminate duplicates Z: 33 25.541 2.123 0.455 0.662 0.906 0.625 CB 1.387 33 residues pruned to eliminate duplicates Z: 25 10.389 1.886 0.317 0.427 0.792 0.500 CB 1.164 25 residues pruned to eliminate duplicates Z: 36 23.665 2.093 0.480 0.541 0.914 0.514 CB 1.357 36 residues pruned to eliminate duplicates Z: 40 21.542 2.019 0.497 0.461 0.846 0.487 CB 1.404 34 residues pruned to eliminate duplicates Z: 9 6.866 1.464 1.245 0.419 0.875 0.375 CB 0.919 19 residues pruned to eliminate duplicates Z: 6 5.185 1.528 0.540 0.396 1.000 0.600 N 1.100 6 residues pruned to eliminate duplicates Z: 21 12.842 2.020 0.467 0.299 1.000 0.500 CB 1.213 21 residues pruned to eliminate duplicates Z: 20 19.047 2.171 0.468 0.497 0.947 0.684 CB 1.452 20 residues pruned to eliminate duplicates Z: 7 6.545 1.790 0.733 0.425 0.833 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 21 15.489 2.115 0.476 0.318 1.000 0.650 CB 1.355 21 residues pruned to eliminate duplicates Z: 32 14.986 1.862 0.384 0.470 0.839 0.548 CB 1.284 26 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 23 D: 22 E: 12 F: 49 G: 7 H: 32 CC for partial structure against native data = 26.50 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.554, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.730, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.731, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.729, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.727, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.725, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1246 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.798 2.075 0.393 0.475 0.909 0.455 CB 1.623 B: 17 36.198 2.124 0.807 0.944 1.000 0.875 CA 1.633 C: 16 21.417 2.191 0.292 0.841 1.000 0.867 CA 1.456 D: 16 19.864 2.148 0.169 0.875 1.000 0.867 CA 1.486 16 residues pruned to eliminate duplicates E: 15 26.841 2.227 0.573 0.847 1.000 0.929 CB 1.520 15 residues pruned to eliminate duplicates F: 8 9.738 1.765 0.529 0.625 0.857 0.571 CB 1.414 G: 18 24.605 2.058 0.551 0.817 0.941 0.824 CA 1.508 18 residues pruned to eliminate duplicates H: 15 21.494 2.239 0.258 0.802 1.000 0.786 CB 1.566 15 residues pruned to eliminate duplicates I: 16 27.487 2.180 0.556 0.836 1.000 0.867 CA 1.567 16 residues pruned to eliminate duplicates J: 6 5.959 1.918 0.391 0.473 0.800 0.400 O 1.283 K: 10 11.186 1.928 0.376 0.843 0.889 0.778 CA 1.178 L: 9 11.048 2.071 0.088 0.894 1.000 1.000 CA 1.243 9 residues pruned to eliminate duplicates M: 17 23.572 2.087 0.493 0.791 1.000 0.875 CB 1.465 17 residues pruned to eliminate duplicates N: 15 24.805 2.192 0.550 0.793 0.929 0.786 CA 1.625 15 residues pruned to eliminate duplicates O: 6 4.052 1.837 -0.025 0.790 1.000 0.600 CB 0.784 P: 17 12.830 2.056 0.343 0.470 0.875 0.625 CB 1.368 Q: 17 30.763 2.154 0.579 0.905 1.000 0.875 CA 1.609 17 residues pruned to eliminate duplicates R: 16 22.477 2.017 0.702 0.821 0.933 0.733 CB 1.371 S: 20 13.194 2.051 0.430 0.415 0.895 0.579 CB 1.261 17 residues pruned to eliminate duplicates T: 9 7.536 1.917 0.234 0.606 0.875 0.750 CB 1.164 U: 16 22.493 2.156 0.520 0.850 0.933 0.867 CA 1.406 16 residues pruned to eliminate duplicates V: 16 21.997 2.106 0.547 0.793 0.933 0.800 CA 1.445 16 residues pruned to eliminate duplicates W: 15 24.060 2.234 0.560 0.831 1.000 0.857 CB 1.386 15 residues pruned to eliminate duplicates X: 9 3.772 1.831 -0.321 0.527 0.875 0.750 CB 1.193 Y: 8 7.084 1.526 0.308 0.616 1.000 0.571 CB 1.202 Z: 13 20.758 2.113 0.700 0.891 0.917 0.917 CB 1.309 13 residues pruned to eliminate duplicates Z: 22 14.980 1.961 0.667 0.365 0.905 0.667 CB 1.277 20 residues pruned to eliminate duplicates Z: 10 12.249 2.104 0.444 0.438 0.889 0.667 CB 1.613 10 residues pruned to eliminate duplicates Z: 13 14.662 1.933 0.728 0.465 0.833 0.500 N 1.576 14 residues pruned to eliminate duplicates Z: 16 10.716 1.969 0.272 0.371 0.800 0.400 CB 1.586 11 residues pruned to eliminate duplicates Z: 8 9.012 1.739 0.427 0.561 0.857 0.429 N 1.510 8 residues pruned to eliminate duplicates Z: 16 24.475 2.187 0.490 0.842 1.000 0.933 CA 1.445 16 residues pruned to eliminate duplicates Z: 7 7.896 1.879 0.336 0.737 0.833 0.833 CB 1.246 Z: 11 15.150 1.898 0.455 0.843 1.000 0.700 CA 1.292 10 residues pruned to eliminate duplicates Z: 11 11.959 2.153 0.391 0.473 0.800 0.700 CB 1.621 11 residues pruned to eliminate duplicates Z: 18 29.372 2.036 0.718 0.789 1.000 0.941 CA 1.580 18 residues pruned to eliminate duplicates Z: 16 24.197 1.985 1.022 0.829 0.867 0.733 CB 1.351 16 residues pruned to eliminate duplicates Z: 11 16.435 2.189 0.621 0.591 0.900 0.800 CB 1.492 11 residues pruned to eliminate duplicates Z: 8 4.065 1.697 -0.020 0.360 1.000 0.714 CB 1.074 5 residues pruned to eliminate duplicates Z: 17 20.721 1.955 0.693 0.835 0.938 0.875 CB 1.250 17 residues pruned to eliminate duplicates Z: 11 18.566 1.906 1.030 0.772 0.900 0.400 CA 1.326 10 residues pruned to eliminate duplicates Z: 57 30.184 2.075 0.426 0.477 0.911 0.661 CB 1.533 42 residues pruned to eliminate duplicates Z: 18 30.715 2.033 0.761 0.860 1.000 0.765 CB 1.530 18 residues pruned to eliminate duplicates Z: 7 8.171 1.772 0.035 0.790 1.000 0.833 N 1.409 7 residues pruned to eliminate duplicates Z: 17 23.824 1.979 0.731 0.861 0.938 0.625 CB 1.362 16 residues pruned to eliminate duplicates Z: 17 26.282 2.108 0.427 0.872 1.000 0.875 CA 1.592 17 residues pruned to eliminate duplicates Z: 18 18.337 1.880 0.622 0.743 0.941 0.706 CB 1.247 17 residues pruned to eliminate duplicates Z: 14 13.060 1.977 0.384 0.476 1.000 0.692 CB 1.357 14 residues pruned to eliminate duplicates Z: 17 29.143 2.124 0.521 0.900 1.000 0.812 CA 1.611 17 residues pruned to eliminate duplicates Z: 23 23.367 2.074 0.638 0.673 0.864 0.545 CB 1.447 18 residues pruned to eliminate duplicates Z: 15 25.383 2.038 0.927 0.853 0.929 0.714 CB 1.375 15 residues pruned to eliminate duplicates Z: 16 28.762 2.177 0.670 0.857 0.933 0.600 CB 1.613 16 residues pruned to eliminate duplicates Z: 11 16.686 2.216 0.373 0.578 1.000 0.800 CB 1.608 11 residues pruned to eliminate duplicates Z: 19 17.760 1.951 0.525 0.644 0.833 0.722 CA 1.476 19 residues pruned to eliminate duplicates Z: 10 14.960 1.955 0.602 0.897 1.000 0.889 CA 1.140 10 residues pruned to eliminate duplicates Z: 7 6.303 1.901 0.588 0.232 0.833 0.333 CA 1.398 7 residues pruned to eliminate duplicates Z: 21 16.937 1.907 0.598 0.426 0.950 0.550 CB 1.412 20 residues pruned to eliminate duplicates Z: 59 30.121 2.095 0.355 0.495 0.914 0.638 CB 1.532 59 residues pruned to eliminate duplicates Z: 12 11.979 1.804 0.342 0.841 1.000 0.818 CA 1.113 12 residues pruned to eliminate duplicates Z: 62 28.643 2.059 0.316 0.465 0.918 0.672 CB 1.528 62 residues pruned to eliminate duplicates Z: 16 33.804 2.129 0.728 0.937 1.000 0.867 CA 1.651 16 residues pruned to eliminate duplicates Z: 17 24.366 1.940 0.685 0.837 1.000 0.750 CA 1.394 17 residues pruned to eliminate duplicates Z: 13 7.525 1.765 0.638 0.364 0.667 0.417 N 1.304 13 residues pruned to eliminate duplicates Z: 21 20.253 2.176 0.448 0.567 0.900 0.550 CB 1.496 21 residues pruned to eliminate duplicates Z: 9 6.112 1.647 0.295 0.512 0.875 0.375 CB 1.144 Z: 14 5.444 1.729 0.400 0.421 0.692 0.462 CB 0.978 28 residues pruned to eliminate duplicates Z: 29 15.270 1.843 0.657 0.354 0.821 0.500 N 1.347 29 residues pruned to eliminate duplicates Z: 7 3.752 1.651 0.541 0.370 0.667 0.500 CB 1.038 Z: 16 28.515 2.134 0.599 0.912 1.000 0.800 CB 1.528 16 residues pruned to eliminate duplicates Z: 8 4.544 1.639 0.074 0.573 0.857 0.429 CB 1.062 Z: 22 15.036 1.938 0.502 0.440 0.905 0.571 CB 1.325 22 residues pruned to eliminate duplicates Z: 17 27.887 1.940 1.019 0.875 1.000 0.875 CB 1.295 17 residues pruned to eliminate duplicates Z: 13 23.973 2.203 0.455 0.874 1.000 0.833 CA 1.571 13 residues pruned to eliminate duplicates Z: 13 10.393 1.978 0.262 0.456 0.833 0.500 CB 1.509 13 residues pruned to eliminate duplicates Z: 6 2.813 1.335 0.433 0.659 0.800 0.800 CB 0.709 Z: 16 27.370 2.006 0.991 0.887 0.933 0.800 CB 1.367 16 residues pruned to eliminate duplicates Z: 39 24.511 2.107 0.301 0.572 0.921 0.684 CB 1.469 39 residues pruned to eliminate duplicates Z: 31 20.343 1.879 0.482 0.585 0.867 0.700 CB 1.419 31 residues pruned to eliminate duplicates Z: 11 15.945 1.885 0.587 0.691 1.000 0.600 CB 1.416 Z: 18 7.417 1.859 0.406 0.430 0.824 0.353 CB 0.899 Z: 17 21.309 1.985 0.686 0.892 0.875 0.812 CB 1.306 17 residues pruned to eliminate duplicates Z: 15 34.587 2.202 0.898 0.860 0.929 0.714 CA 1.752 15 residues pruned to eliminate duplicates Z: 17 34.488 2.078 0.870 0.877 1.000 0.938 CB 1.612 17 residues pruned to eliminate duplicates Z: 16 24.246 2.165 0.435 0.824 1.000 0.933 CA 1.521 16 residues pruned to eliminate duplicates Z: 12 14.968 1.789 0.966 0.837 0.909 0.727 CB 1.056 12 residues pruned to eliminate duplicates Z: 40 22.271 2.062 0.375 0.532 0.872 0.590 CB 1.398 40 residues pruned to eliminate duplicates Z: 8 5.110 1.259 0.222 0.846 1.000 0.857 CB 0.933 Z: 7 5.299 1.482 -0.015 0.827 1.000 1.000 CA 1.116 7 residues pruned to eliminate duplicates Z: 7 5.721 1.623 0.373 0.563 1.000 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 9 12.654 1.802 0.465 0.849 0.875 0.625 CB 1.437 9 residues pruned to eliminate duplicates Z: 55 28.569 2.087 0.347 0.473 0.926 0.667 CB 1.534 55 residues pruned to eliminate duplicates Z: 36 25.500 2.170 0.341 0.603 0.943 0.600 CB 1.424 36 residues pruned to eliminate duplicates Z: 15 14.140 2.000 0.334 0.480 1.000 0.643 CB 1.446 15 residues pruned to eliminate duplicates Z: 6 2.579 1.383 0.420 0.365 0.600 0.600 C 1.132 Z: 7 8.115 1.770 0.080 0.666 1.000 0.833 C 1.486 Z: 29 18.288 1.937 0.536 0.462 0.893 0.571 CB 1.352 29 residues pruned to eliminate duplicates Z: 10 4.090 1.665 0.360 0.299 0.889 0.667 CB 0.848 10 residues pruned to eliminate duplicates Z: 6 5.594 1.515 0.179 0.642 1.000 0.600 CB 1.227 Z: 7 7.547 1.831 0.503 0.488 0.833 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 12 18.449 1.814 0.751 0.800 1.000 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 35 28.582 2.185 0.352 0.619 0.971 0.706 CB 1.527 35 residues pruned to eliminate duplicates Z: 7 5.979 1.734 0.573 0.562 0.833 0.500 CB 1.011 Z: 18 28.686 2.007 0.662 0.907 1.000 0.824 CA 1.482 18 residues pruned to eliminate duplicates Z: 6 2.345 1.274 0.901 0.462 0.600 0.600 N 0.750 Z: 13 12.233 1.791 0.389 0.542 1.000 0.667 N 1.363 Z: 39 23.699 2.050 0.278 0.507 0.974 0.605 CB 1.498 39 residues pruned to eliminate duplicates Z: 17 28.000 2.076 0.711 0.797 0.938 0.750 CB 1.620 17 residues pruned to eliminate duplicates Z: 7 4.627 1.624 0.416 0.367 1.000 0.667 CB 0.947 Z: 12 6.310 1.714 0.263 0.428 0.818 0.636 CB 1.157 11 residues pruned to eliminate duplicates Z: 6 2.283 1.813 0.347 0.104 0.600 0.400 CB 1.153 Z: 9 16.152 2.088 0.413 0.885 1.000 0.875 CB 1.398 10 residues pruned to eliminate duplicates Z: 16 28.973 2.056 0.851 0.881 1.000 0.733 CA 1.423 16 residues pruned to eliminate duplicates Z: 9 2.987 1.394 0.013 0.263 1.000 0.375 CB 0.981 Z: 15 11.021 2.013 0.389 0.428 0.929 0.857 CB 1.222 15 residues pruned to eliminate duplicates Z: 8 5.975 1.539 0.833 0.410 0.714 0.571 N 1.232 Z: 15 11.981 1.848 0.439 0.644 0.929 0.643 CA 1.134 11 residues pruned to eliminate duplicates Z: 14 13.845 1.814 0.606 0.689 0.923 0.385 CA 1.201 14 residues pruned to eliminate duplicates Z: 12 17.139 1.847 0.503 0.893 0.909 0.636 N 1.470 12 residues pruned to eliminate duplicates Z: 12 18.422 2.164 0.491 0.591 1.000 0.545 CB 1.578 12 residues pruned to eliminate duplicates Z: 6 3.066 1.710 0.342 0.768 1.000 0.800 CB 0.471 Z: 13 12.632 1.775 0.578 0.585 0.917 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 16 26.156 2.024 0.810 0.911 1.000 0.800 CB 1.307 16 residues pruned to eliminate duplicates Z: 10 16.453 1.911 0.583 0.820 0.889 0.778 CB 1.544 16 residues pruned to eliminate duplicates Z: 8 3.674 1.244 0.224 0.445 1.000 0.429 CB 0.965 Z: 9 9.360 1.876 0.312 0.738 1.000 0.625 CA 1.086 9 residues pruned to eliminate duplicates Z: 8 3.667 1.475 0.323 0.401 0.857 0.429 CB 0.919 9 residues pruned to eliminate duplicates Z: 6 2.571 1.277 0.129 0.675 1.000 0.800 CB 0.678 Z: 19 27.164 1.973 0.976 0.777 0.889 0.722 CB 1.446 19 residues pruned to eliminate duplicates Z: 10 10.280 1.772 0.367 0.560 1.000 0.778 CA 1.334 Z: 20 10.968 1.911 0.325 0.491 0.842 0.474 CB 1.192 20 residues pruned to eliminate duplicates Z: 7 5.618 1.810 -0.180 0.718 0.833 0.833 C 1.522 8 residues pruned to eliminate duplicates Z: 7 2.289 1.515 -0.119 0.429 1.000 0.500 CB 0.753 Using tripeptides from previous cycle as seeds Z: 6 5.428 1.543 0.024 0.750 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 9 4.064 1.356 0.258 0.677 0.750 0.375 C 0.954 9 residues pruned to eliminate duplicates Z: 19 17.240 2.015 0.537 0.530 0.889 0.444 CB 1.433 19 residues pruned to eliminate duplicates Z: 6 2.487 1.685 0.376 0.146 0.600 0.000 CB 1.238 6 residues pruned to eliminate duplicates Z: 23 30.125 2.082 0.891 0.679 0.909 0.455 CB 1.522 23 residues pruned to eliminate duplicates Z: 17 21.624 2.021 0.653 0.771 1.000 0.688 CB 1.273 17 residues pruned to eliminate duplicates Z: 22 25.578 2.108 0.617 0.672 0.905 0.571 CB 1.544 23 residues pruned to eliminate duplicates Z: 15 28.187 2.040 0.927 0.905 1.000 0.857 CB 1.365 15 residues pruned to eliminate duplicates Z: 22 25.644 2.064 0.817 0.655 0.857 0.571 CB 1.507 22 residues pruned to eliminate duplicates Z: 22 26.630 2.035 0.896 0.707 0.905 0.667 CB 1.380 22 residues pruned to eliminate duplicates Z: 23 22.499 2.055 0.864 0.637 0.818 0.455 CB 1.346 23 residues pruned to eliminate duplicates Z: 21 31.786 2.115 0.984 0.757 0.950 0.700 CB 1.419 21 residues pruned to eliminate duplicates Z: 15 26.614 2.078 0.995 0.879 0.929 0.786 CB 1.339 15 residues pruned to eliminate duplicates Z: 23 30.053 2.081 0.927 0.686 0.909 0.682 CB 1.482 22 residues pruned to eliminate duplicates Z: 16 26.326 2.012 0.923 0.869 1.000 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 22 27.111 2.055 0.847 0.672 0.905 0.619 CB 1.470 22 residues pruned to eliminate duplicates Z: 21 26.238 2.070 0.853 0.669 0.950 0.500 CB 1.377 21 residues pruned to eliminate duplicates Z: 22 24.270 2.066 0.831 0.673 0.810 0.571 CB 1.474 22 residues pruned to eliminate duplicates Z: 22 29.055 2.067 0.853 0.702 0.905 0.714 CB 1.523 22 residues pruned to eliminate duplicates Z: 17 23.376 1.999 0.794 0.835 0.938 0.875 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 12.043 1.882 0.338 0.719 1.000 0.500 N 1.603 7 residues pruned to eliminate duplicates Z: 19 34.022 2.085 0.989 0.765 0.944 0.667 CB 1.618 19 residues pruned to eliminate duplicates Z: 23 29.339 2.052 0.859 0.723 0.864 0.682 CB 1.552 24 residues pruned to eliminate duplicates Z: 16 34.078 2.188 0.925 0.903 0.933 0.867 CB 1.596 16 residues pruned to eliminate duplicates Z: 18 33.919 2.164 0.815 0.810 1.000 0.647 CA 1.599 18 residues pruned to eliminate duplicates Z: 17 33.489 2.137 0.828 0.840 1.000 0.625 CA 1.599 17 residues pruned to eliminate duplicates Z: 18 30.518 2.080 0.956 0.791 0.941 0.706 CA 1.496 18 residues pruned to eliminate duplicates Z: 17 35.233 2.156 0.958 0.891 0.938 0.750 CB 1.600 23 residues pruned to eliminate duplicates Z: 18 31.640 2.031 0.876 0.845 0.941 0.824 CA 1.591 18 residues pruned to eliminate duplicates Z: 18 31.448 2.148 0.803 0.825 0.941 0.882 CA 1.578 18 residues pruned to eliminate duplicates Z: 17 33.022 2.185 0.824 0.861 1.000 0.812 CA 1.522 17 residues pruned to eliminate duplicates Z: 17 31.905 2.148 0.750 0.842 1.000 0.562 CB 1.581 17 residues pruned to eliminate duplicates Z: 18 28.999 2.143 0.731 0.798 0.941 0.765 CB 1.553 18 residues pruned to eliminate duplicates Z: 18 33.051 2.146 0.873 0.802 1.000 0.824 CA 1.531 17 residues pruned to eliminate duplicates Z: 17 27.236 2.107 0.577 0.812 1.000 0.875 CA 1.562 17 residues pruned to eliminate duplicates Z: 16 31.830 2.217 0.784 0.911 1.000 1.000 CA 1.473 16 residues pruned to eliminate duplicates Z: 18 27.671 2.134 0.565 0.814 0.941 0.824 CB 1.625 18 residues pruned to eliminate duplicates Z: 11 16.770 2.193 0.359 0.587 1.000 0.700 CB 1.636 11 residues pruned to eliminate duplicates Z: 11 16.012 2.178 0.478 0.573 0.900 0.800 CB 1.629 11 residues pruned to eliminate duplicates Z: 10 14.951 2.288 0.130 0.626 1.000 0.667 CB 1.711 10 residues pruned to eliminate duplicates Z: 9 16.519 2.336 0.182 0.651 1.000 0.625 CB 1.838 9 residues pruned to eliminate duplicates Z: 12 15.832 2.182 0.276 0.518 1.000 0.545 CB 1.684 12 residues pruned to eliminate duplicates Z: 36 25.724 2.168 0.384 0.545 0.914 0.629 CB 1.516 36 residues pruned to eliminate duplicates Z: 18 15.735 2.110 0.311 0.422 0.941 0.647 CB 1.591 18 residues pruned to eliminate duplicates Z: 11 16.703 2.250 0.233 0.616 1.000 0.500 CB 1.706 11 residues pruned to eliminate duplicates Z: 40 20.347 2.093 0.141 0.507 0.897 0.615 CB 1.509 40 residues pruned to eliminate duplicates Z: 38 25.576 2.145 0.307 0.528 0.973 0.568 CB 1.499 38 residues pruned to eliminate duplicates Z: 40 22.606 2.088 0.183 0.526 0.949 0.538 CB 1.507 40 residues pruned to eliminate duplicates Z: 34 26.668 2.132 0.367 0.600 0.970 0.667 CB 1.492 34 residues pruned to eliminate duplicates Z: 36 25.620 2.164 0.253 0.608 0.943 0.743 CB 1.528 36 residues pruned to eliminate duplicates Z: 37 26.293 2.154 0.377 0.528 0.944 0.694 CB 1.523 37 residues pruned to eliminate duplicates Z: 40 28.999 2.087 0.431 0.521 1.000 0.513 CB 1.523 40 residues pruned to eliminate duplicates Z: 37 26.520 2.137 0.322 0.579 0.944 0.611 CB 1.536 37 residues pruned to eliminate duplicates Z: 36 26.916 2.142 0.323 0.591 0.943 0.657 CB 1.560 36 residues pruned to eliminate duplicates Z: 33 27.451 2.181 0.325 0.546 0.969 0.750 CB 1.657 33 residues pruned to eliminate duplicates Z: 18 13.143 2.165 0.223 0.546 0.882 0.647 CA 1.304 18 residues pruned to eliminate duplicates Z: 62 27.734 2.077 0.265 0.467 0.902 0.672 CA 1.551 62 residues pruned to eliminate duplicates Z: 61 28.953 2.089 0.272 0.477 0.917 0.700 CA 1.571 61 residues pruned to eliminate duplicates Z: 54 25.434 1.942 0.495 0.481 0.887 0.528 CA 1.384 54 residues pruned to eliminate duplicates Z: 49 29.144 2.114 0.409 0.471 0.958 0.646 CB 1.517 49 residues pruned to eliminate duplicates Z: 50 26.646 2.053 0.303 0.516 0.959 0.633 CA 1.461 50 residues pruned to eliminate duplicates Z: 28 20.939 1.996 0.551 0.519 0.926 0.704 CA 1.380 28 residues pruned to eliminate duplicates Z: 6 3.380 1.639 0.541 0.319 0.600 0.400 CA 1.219 6 residues pruned to eliminate duplicates Z: 32 16.408 1.896 0.348 0.432 0.903 0.613 CB 1.369 32 residues pruned to eliminate duplicates Z: 44 23.027 2.045 0.402 0.512 0.860 0.651 CA 1.406 44 residues pruned to eliminate duplicates Z: 48 23.296 2.027 0.321 0.434 0.915 0.574 CB 1.485 48 residues pruned to eliminate duplicates Z: 29 15.764 1.981 0.264 0.449 0.857 0.643 CA 1.463 29 residues pruned to eliminate duplicates Z: 14 13.080 1.931 0.555 0.667 0.769 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 52 26.974 1.966 0.494 0.495 0.902 0.608 CB 1.433 52 residues pruned to eliminate duplicates Z: 60 32.108 2.098 0.381 0.500 0.932 0.661 CB 1.548 60 residues pruned to eliminate duplicates Z: 62 31.710 2.071 0.418 0.484 0.918 0.639 CB 1.531 62 residues pruned to eliminate duplicates Z: 55 24.327 1.961 0.354 0.496 0.889 0.611 CB 1.409 55 residues pruned to eliminate duplicates Z: 16 13.633 1.829 0.482 0.599 0.867 0.733 CA 1.364 16 residues pruned to eliminate duplicates Z: 14 14.322 1.915 0.431 0.698 0.923 0.769 CA 1.311 15 residues pruned to eliminate duplicates Z: 9 14.733 2.093 0.372 0.905 1.000 1.000 CA 1.291 9 residues pruned to eliminate duplicates Z: 19 13.056 1.752 0.306 0.553 1.000 0.667 CB 1.277 17 residues pruned to eliminate duplicates Z: 12 15.495 1.846 0.491 0.868 1.000 1.000 CA 1.241 12 residues pruned to eliminate duplicates Z: 13 14.139 1.865 0.472 0.749 0.917 0.750 CA 1.299 13 residues pruned to eliminate duplicates Z: 15 14.706 1.865 0.216 0.713 1.000 0.714 CA 1.429 15 residues pruned to eliminate duplicates Z: 20 17.286 1.928 0.553 0.561 0.895 0.684 CB 1.396 15 residues pruned to eliminate duplicates Z: 6 4.147 1.628 0.557 0.320 0.800 0.200 CA 1.115 Z: 6 4.080 1.388 0.557 0.390 1.000 0.800 O 0.949 Z: 8 5.656 1.479 0.547 0.353 1.000 0.571 CB 1.095 14 residues pruned to eliminate duplicates Z: 24 13.845 1.871 0.520 0.433 0.913 0.565 CB 1.192 24 residues pruned to eliminate duplicates Z: 23 16.020 1.975 0.533 0.436 0.909 0.682 CB 1.326 23 residues pruned to eliminate duplicates Z: 16 14.294 2.091 0.621 0.455 0.867 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 16 12.589 2.088 0.560 0.385 0.867 0.600 CB 1.302 16 residues pruned to eliminate duplicates Z: 21 17.608 2.078 0.562 0.342 1.000 0.600 CB 1.441 21 residues pruned to eliminate duplicates Z: 21 17.431 2.074 0.524 0.466 0.950 0.700 CB 1.343 21 residues pruned to eliminate duplicates Z: 21 16.625 2.054 0.543 0.341 1.000 0.650 CB 1.394 21 residues pruned to eliminate duplicates Z: 17 16.565 2.074 0.581 0.482 0.938 0.688 CB 1.371 17 residues pruned to eliminate duplicates Z: 17 15.350 2.051 0.420 0.489 0.938 0.750 CB 1.421 17 residues pruned to eliminate duplicates Z: 21 16.180 2.056 0.490 0.482 0.900 0.700 CB 1.335 21 residues pruned to eliminate duplicates Z: 21 17.877 2.020 0.627 0.389 0.950 0.700 CB 1.439 21 residues pruned to eliminate duplicates Z: 22 16.586 1.973 0.599 0.396 0.952 0.667 CB 1.344 22 residues pruned to eliminate duplicates Z: 23 14.187 1.946 0.376 0.437 0.909 0.682 CB 1.326 23 residues pruned to eliminate duplicates Z: 22 15.597 1.987 0.500 0.448 0.952 0.524 CB 1.264 22 residues pruned to eliminate duplicates Z: 9 2.205 1.560 0.136 0.189 0.750 0.000 CB 0.851 9 residues pruned to eliminate duplicates Z: 31 25.571 2.003 0.697 0.494 0.967 0.667 CB 1.429 42 residues pruned to eliminate duplicates Z: 6 3.175 1.334 0.847 0.354 0.800 0.400 O 0.843 6 residues pruned to eliminate duplicates Z: 14 12.297 1.791 0.411 0.504 1.000 0.692 CB 1.344 14 residues pruned to eliminate duplicates Z: 10 16.970 1.959 0.611 0.736 1.000 0.667 CB 1.451 10 residues pruned to eliminate duplicates Z: 15 12.299 1.833 0.651 0.480 0.857 0.571 CB 1.293 15 residues pruned to eliminate duplicates Z: 14 13.563 1.808 0.616 0.562 0.846 0.538 CA 1.434 14 residues pruned to eliminate duplicates Z: 30 24.602 2.022 0.601 0.483 0.966 0.655 CB 1.488 30 residues pruned to eliminate duplicates Z: 13 12.238 1.853 0.748 0.529 0.833 0.667 CB 1.272 13 residues pruned to eliminate duplicates 158 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 9 D: 23 E: 18 F: 61 G: 31 CC for partial structure against native data = 28.41 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.541, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.621, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.735, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.735, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.733, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.732, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1214 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 25.602 2.164 0.554 0.844 1.000 0.800 CB 1.462 B: 35 27.343 2.208 0.326 0.566 0.971 0.647 CB 1.549 17 residues pruned to eliminate duplicates C: 17 26.550 2.084 0.465 0.901 1.000 1.000 CA 1.552 D: 8 11.424 1.913 0.556 0.645 0.857 0.714 CA 1.478 E: 16 21.586 2.101 0.460 0.795 0.933 0.733 CB 1.504 16 residues pruned to eliminate duplicates F: 17 34.375 2.125 0.704 0.934 1.000 0.875 CB 1.655 17 residues pruned to eliminate duplicates G: 35 28.500 2.193 0.461 0.576 0.941 0.647 CB 1.507 36 residues pruned to eliminate duplicates H: 16 28.577 2.155 0.687 0.853 1.000 0.933 CB 1.500 16 residues pruned to eliminate duplicates I: 45 27.148 2.071 0.427 0.530 0.932 0.682 CA 1.443 16 residues pruned to eliminate duplicates J: 18 29.985 2.090 0.444 0.922 1.000 0.824 CA 1.694 17 residues pruned to eliminate duplicates K: 16 21.453 2.118 0.569 0.769 0.867 0.800 CA 1.516 16 residues pruned to eliminate duplicates L: 7 6.864 2.016 0.056 0.679 0.833 0.667 CB 1.340 M: 18 27.119 2.051 0.416 0.928 1.000 0.882 CA 1.586 18 residues pruned to eliminate duplicates N: 15 28.530 2.181 0.739 0.837 1.000 0.714 CA 1.503 15 residues pruned to eliminate duplicates O: 33 20.033 1.990 0.597 0.465 0.812 0.594 CB 1.421 P: 34 22.023 1.954 0.630 0.430 0.909 0.515 CB 1.423 33 residues pruned to eliminate duplicates Q: 21 16.379 2.129 0.585 0.403 0.850 0.600 CB 1.414 20 residues pruned to eliminate duplicates R: 7 10.115 1.841 0.371 0.811 0.833 0.833 CA 1.497 7 residues pruned to eliminate duplicates S: 9 9.377 1.865 0.232 0.635 0.875 0.625 N 1.454 9 residues pruned to eliminate duplicates T: 17 20.452 2.005 0.729 0.813 0.938 0.750 CB 1.198 U: 18 32.243 2.087 0.633 0.927 1.000 0.706 CB 1.608 18 residues pruned to eliminate duplicates V: 9 5.555 1.796 0.295 0.468 0.750 0.500 N 1.162 W: 36 29.156 2.182 0.462 0.558 0.943 0.657 CB 1.549 36 residues pruned to eliminate duplicates X: 8 9.825 1.910 0.271 0.673 0.857 0.714 CA 1.522 8 residues pruned to eliminate duplicates Y: 55 30.684 2.016 0.583 0.573 0.926 0.648 CB 1.317 30 residues pruned to eliminate duplicates Z: 36 29.491 2.180 0.561 0.569 0.943 0.743 CB 1.454 36 residues pruned to eliminate duplicates Z: 16 19.286 2.053 0.590 0.814 0.867 0.733 CB 1.339 16 residues pruned to eliminate duplicates Z: 15 28.976 2.186 0.720 0.853 1.000 0.857 CA 1.521 15 residues pruned to eliminate duplicates Z: 13 15.748 1.774 0.748 0.796 0.917 0.833 CA 1.234 13 residues pruned to eliminate duplicates Z: 15 19.768 2.170 0.254 0.837 1.000 0.643 CA 1.451 15 residues pruned to eliminate duplicates Z: 15 25.413 2.099 0.879 0.846 0.929 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 38 26.526 2.119 0.412 0.540 0.946 0.568 CB 1.481 38 residues pruned to eliminate duplicates Z: 15 24.671 2.081 0.985 0.858 0.857 0.643 CB 1.371 15 residues pruned to eliminate duplicates Z: 18 32.385 2.083 0.628 0.943 1.000 0.941 CA 1.606 18 residues pruned to eliminate duplicates Z: 17 40.488 2.174 0.989 0.923 1.000 0.750 CB 1.646 17 residues pruned to eliminate duplicates Z: 16 25.525 2.108 0.594 0.815 1.000 0.800 CA 1.491 16 residues pruned to eliminate duplicates Z: 13 11.438 1.672 0.425 0.534 1.000 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 21 18.825 2.079 0.641 0.436 0.950 0.650 CB 1.388 22 residues pruned to eliminate duplicates Z: 10 15.921 1.969 0.691 0.842 1.000 0.889 CA 1.188 10 residues pruned to eliminate duplicates Z: 39 25.079 2.101 0.340 0.552 0.868 0.658 CB 1.582 39 residues pruned to eliminate duplicates Z: 10 13.892 2.013 0.400 0.857 1.000 0.889 CA 1.212 10 residues pruned to eliminate duplicates Z: 37 24.195 2.103 0.328 0.584 0.889 0.639 CB 1.498 37 residues pruned to eliminate duplicates Z: 19 32.415 2.032 0.639 0.914 1.000 0.833 CA 1.622 19 residues pruned to eliminate duplicates Z: 10 8.874 1.903 0.154 0.558 1.000 0.444 CB 1.274 Z: 47 32.200 2.188 0.322 0.512 0.978 0.717 CB 1.659 47 residues pruned to eliminate duplicates Z: 32 21.629 2.020 0.494 0.415 0.935 0.484 CB 1.503 32 residues pruned to eliminate duplicates 8 1.963 1.961 0.255 0.363 0.571 0.286 CB 0.612 ? Z: 7 5.339 1.708 0.419 0.381 0.833 0.500 CA 1.224 Z: 10 5.068 1.729 -0.261 0.737 1.000 0.556 CB 1.069 Z: 15 22.336 2.078 0.934 0.789 0.857 0.714 CB 1.344 15 residues pruned to eliminate duplicates Z: 36 29.955 2.200 0.389 0.573 0.971 0.800 CB 1.590 36 residues pruned to eliminate duplicates Z: 16 26.769 2.042 0.866 0.854 1.000 0.867 CB 1.340 16 residues pruned to eliminate duplicates Z: 23 27.934 2.075 0.679 0.690 0.955 0.591 CB 1.505 17 residues pruned to eliminate duplicates Z: 8 11.317 1.956 0.749 0.520 0.857 0.571 CB 1.431 8 residues pruned to eliminate duplicates Z: 7 4.675 1.777 0.664 0.206 0.667 0.500 O 1.372 7 residues pruned to eliminate duplicates Z: 16 25.880 2.047 1.028 0.850 0.933 0.733 CB 1.278 17 residues pruned to eliminate duplicates Z: 7 9.601 1.801 0.457 0.739 1.000 0.833 CB 1.206 Z: 8 7.679 1.819 0.727 0.533 0.714 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 16 26.098 2.037 0.956 0.837 0.933 0.800 CB 1.355 16 residues pruned to eliminate duplicates Z: 11 13.202 1.923 0.331 0.810 1.000 0.700 CA 1.245 11 residues pruned to eliminate duplicates Z: 9 12.936 1.502 0.655 0.858 1.000 0.750 O 1.355 Z: 6 3.821 1.644 0.059 0.624 0.800 0.800 CB 1.091 Z: 9 9.318 1.648 0.551 0.873 0.750 0.750 CA 1.251 9 residues pruned to eliminate duplicates Z: 36 23.521 2.110 0.318 0.507 0.943 0.571 CB 1.506 36 residues pruned to eliminate duplicates Z: 38 24.102 1.914 0.616 0.573 0.892 0.459 CB 1.339 37 residues pruned to eliminate duplicates Z: 16 21.008 2.032 0.728 0.786 0.933 0.800 CB 1.287 16 residues pruned to eliminate duplicates Z: 21 20.318 2.015 0.741 0.493 0.950 0.600 CB 1.373 21 residues pruned to eliminate duplicates Z: 7 3.396 1.709 -0.027 0.536 0.833 0.667 CB 0.966 Z: 22 18.840 2.001 0.609 0.441 1.000 0.619 CB 1.356 22 residues pruned to eliminate duplicates Z: 8 7.694 1.557 0.115 0.779 1.000 0.714 CB 1.309 8 residues pruned to eliminate duplicates Z: 12 5.008 1.802 0.324 0.254 0.727 0.364 CB 1.154 Z: 24 29.114 1.972 0.847 0.723 0.957 0.783 CB 1.424 25 residues pruned to eliminate duplicates Z: 9 7.932 1.973 0.277 0.457 0.875 0.625 CB 1.329 12 residues pruned to eliminate duplicates Z: 20 13.012 1.858 0.473 0.409 0.895 0.579 CB 1.341 20 residues pruned to eliminate duplicates Z: 18 32.029 2.063 0.673 0.917 1.000 0.824 CB 1.589 18 residues pruned to eliminate duplicates Z: 16 23.678 2.042 0.963 0.878 0.933 0.667 CB 1.186 16 residues pruned to eliminate duplicates Z: 62 35.944 2.136 0.474 0.543 0.902 0.689 CB 1.554 62 residues pruned to eliminate duplicates Z: 11 18.907 1.893 0.871 0.817 1.000 0.700 CA 1.282 11 residues pruned to eliminate duplicates Z: 7 4.239 1.766 0.087 0.529 1.000 0.667 CB 0.877 Z: 39 25.319 2.102 0.381 0.546 0.921 0.684 CB 1.469 39 residues pruned to eliminate duplicates Z: 63 36.865 2.098 0.514 0.517 0.935 0.629 CB 1.550 63 residues pruned to eliminate duplicates Z: 11 4.450 1.509 0.538 0.321 0.700 0.300 CB 1.055 10 residues pruned to eliminate duplicates Z: 11 11.991 1.861 0.635 0.721 0.800 0.700 CA 1.275 11 residues pruned to eliminate duplicates Z: 17 26.282 1.979 1.034 0.857 0.938 0.875 CB 1.283 16 residues pruned to eliminate duplicates Z: 13 8.998 1.734 0.455 0.476 0.833 0.500 CB 1.266 6 residues pruned to eliminate duplicates Z: 11 10.552 1.889 0.681 0.564 0.900 0.500 CB 1.098 11 residues pruned to eliminate duplicates Z: 8 6.115 1.812 0.241 0.466 0.714 0.714 CA 1.490 8 residues pruned to eliminate duplicates Z: 10 14.594 1.811 0.546 0.817 0.889 0.778 CA 1.485 10 residues pruned to eliminate duplicates 6 1.779 1.723 -0.048 0.199 0.600 0.400 CB 1.156 ? Z: 28 24.303 2.005 0.529 0.640 1.000 0.741 CB 1.338 28 residues pruned to eliminate duplicates Z: 10 5.726 1.777 0.310 0.547 0.778 0.667 CB 1.007 9 residues pruned to eliminate duplicates Z: 10 17.518 2.025 0.626 0.728 1.000 0.667 CB 1.444 12 residues pruned to eliminate duplicates Z: 6 12.263 1.937 0.650 0.553 1.000 0.800 CA 1.630 6 residues pruned to eliminate duplicates Z: 8 6.255 1.840 0.650 0.296 0.714 0.571 CA 1.370 8 residues pruned to eliminate duplicates Z: 8 8.413 1.592 0.352 0.776 0.857 0.714 C 1.351 8 residues pruned to eliminate duplicates Z: 8 10.657 1.609 0.323 0.896 1.000 0.714 N 1.355 8 residues pruned to eliminate duplicates 6 1.205 1.732 -0.035 0.323 0.600 0.600 CB 0.653 ? Z: 6 4.489 1.906 0.492 0.175 0.800 0.600 CA 1.307 Z: 37 25.569 2.105 0.336 0.571 0.972 0.583 CB 1.454 37 residues pruned to eliminate duplicates Z: 10 11.500 1.907 0.645 0.674 0.889 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 17 34.355 2.105 0.745 0.936 1.000 0.938 CB 1.628 17 residues pruned to eliminate duplicates Z: 26 23.495 2.004 0.604 0.544 0.920 0.680 CB 1.522 25 residues pruned to eliminate duplicates Z: 8 5.914 1.659 0.214 0.426 0.857 0.571 N 1.397 7 residues pruned to eliminate duplicates Z: 6 2.318 1.731 0.084 0.475 0.800 0.600 CB 0.708 Z: 21 20.460 1.954 0.676 0.657 0.950 0.750 CB 1.272 21 residues pruned to eliminate duplicates Z: 8 6.590 1.556 0.188 0.777 0.857 0.714 CA 1.231 8 residues pruned to eliminate duplicates Z: 17 24.551 1.904 0.823 0.792 0.875 0.750 N 1.565 17 residues pruned to eliminate duplicates Z: 16 37.050 2.184 0.787 0.937 1.000 0.800 CB 1.706 16 residues pruned to eliminate duplicates Z: 11 5.392 1.819 0.241 0.367 0.800 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 8 10.790 1.830 0.657 0.614 0.857 0.286 N 1.409 8 residues pruned to eliminate duplicates Z: 6 5.472 1.755 0.359 0.605 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 7 4.723 1.727 0.109 0.565 0.667 0.667 O 1.419 Z: 6 7.266 2.097 0.291 0.663 1.000 0.400 CB 1.032 Z: 14 8.038 1.658 0.650 0.425 0.692 0.462 CB 1.273 9 residues pruned to eliminate duplicates Z: 9 9.217 1.899 0.481 0.812 0.875 0.875 CA 1.010 9 residues pruned to eliminate duplicates Z: 16 21.813 2.080 0.647 0.565 1.000 0.667 CA 1.543 16 residues pruned to eliminate duplicates Z: 20 18.594 2.092 0.389 0.461 0.947 0.579 CB 1.612 26 residues pruned to eliminate duplicates Z: 21 13.063 1.865 0.626 0.271 0.950 0.500 CB 1.316 22 residues pruned to eliminate duplicates Z: 8 2.944 1.945 -0.069 0.523 0.857 0.571 CB 0.701 11 residues pruned to eliminate duplicates Z: 34 19.385 1.904 0.536 0.535 0.879 0.667 CB 1.269 34 residues pruned to eliminate duplicates Z: 9 5.527 1.733 0.056 0.589 0.750 0.500 CB 1.308 Z: 8 12.971 1.630 0.437 0.907 1.000 1.000 C 1.487 8 residues pruned to eliminate duplicates Z: 26 23.342 1.994 0.651 0.458 0.960 0.560 CB 1.543 26 residues pruned to eliminate duplicates Z: 23 25.544 1.910 0.664 0.734 0.909 0.727 CB 1.528 18 residues pruned to eliminate duplicates Z: 16 26.153 2.128 0.754 0.885 1.000 0.733 CB 1.306 16 residues pruned to eliminate duplicates Z: 11 10.298 1.958 0.292 0.726 0.900 0.800 CA 1.166 11 residues pruned to eliminate duplicates Z: 6 2.781 1.668 0.208 0.577 0.800 0.600 CB 0.717 6 1.530 1.748 -0.436 0.467 0.600 0.200 CB 1.196 ? Z: 11 13.407 1.941 0.747 0.732 0.900 0.500 CA 1.127 11 residues pruned to eliminate duplicates Z: 6 3.653 1.476 0.517 0.476 0.800 0.400 CB 0.934 Z: 31 18.159 1.946 0.453 0.526 0.867 0.667 CB 1.320 31 residues pruned to eliminate duplicates Z: 35 29.224 2.149 0.375 0.574 0.941 0.765 CA 1.678 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.217 1.338 0.608 0.423 0.833 0.667 N 1.039 7 residues pruned to eliminate duplicates Z: 8 10.971 1.950 0.427 0.627 0.857 0.571 CA 1.542 8 residues pruned to eliminate duplicates Z: 8 10.276 1.961 0.256 0.635 0.857 0.714 CB 1.621 8 residues pruned to eliminate duplicates Z: 8 11.666 1.978 0.345 0.688 0.857 0.714 CA 1.628 8 residues pruned to eliminate duplicates Z: 7 14.931 1.996 0.347 0.763 1.000 0.667 CA 1.795 7 residues pruned to eliminate duplicates Z: 10 8.322 1.590 0.455 0.734 0.889 0.778 CB 1.094 10 residues pruned to eliminate duplicates Z: 14 9.791 1.527 0.432 0.601 0.846 0.462 CB 1.332 11 residues pruned to eliminate duplicates Z: 10 8.714 1.550 0.444 0.707 0.778 0.778 N 1.383 10 residues pruned to eliminate duplicates Z: 10 9.865 1.643 0.371 0.685 0.889 0.556 CA 1.386 10 residues pruned to eliminate duplicates Z: 11 8.096 1.594 0.288 0.613 0.900 0.500 CA 1.246 11 residues pruned to eliminate duplicates Z: 9 10.239 1.723 0.441 0.740 0.875 0.500 CA 1.344 9 residues pruned to eliminate duplicates Z: 38 21.922 1.966 0.702 0.496 0.865 0.568 CB 1.251 34 residues pruned to eliminate duplicates Z: 6 5.435 1.699 0.198 0.379 1.000 0.800 CB 1.359 6 residues pruned to eliminate duplicates Z: 27 20.183 1.940 0.422 0.551 0.885 0.615 CB 1.543 27 residues pruned to eliminate duplicates Z: 16 12.020 1.913 0.782 0.345 0.800 0.600 CB 1.347 16 residues pruned to eliminate duplicates Z: 36 28.516 2.002 0.797 0.562 0.943 0.629 CB 1.339 42 residues pruned to eliminate duplicates Z: 17 25.386 2.089 0.888 0.780 0.938 0.688 CB 1.340 17 residues pruned to eliminate duplicates Z: 22 25.982 2.110 0.771 0.695 0.952 0.667 CB 1.334 22 residues pruned to eliminate duplicates Z: 22 24.551 2.071 0.825 0.675 0.857 0.667 CB 1.407 22 residues pruned to eliminate duplicates Z: 19 24.442 2.166 0.886 0.694 0.889 0.611 CB 1.329 19 residues pruned to eliminate duplicates Z: 21 26.980 2.117 0.908 0.721 0.900 0.700 CB 1.360 21 residues pruned to eliminate duplicates Z: 21 26.811 2.128 0.971 0.726 0.900 0.750 CB 1.296 21 residues pruned to eliminate duplicates Z: 21 25.298 2.127 0.909 0.684 0.850 0.600 CB 1.384 21 residues pruned to eliminate duplicates Z: 25 25.173 2.039 0.874 0.645 0.875 0.625 CB 1.342 22 residues pruned to eliminate duplicates Z: 16 23.718 2.031 0.928 0.811 0.933 0.667 CB 1.278 16 residues pruned to eliminate duplicates Z: 24 30.514 2.069 0.769 0.676 0.957 0.478 CB 1.546 24 residues pruned to eliminate duplicates Z: 16 28.914 2.076 0.953 0.850 1.000 0.800 CB 1.364 16 residues pruned to eliminate duplicates Z: 26 27.408 2.010 0.801 0.659 0.920 0.560 CB 1.420 25 residues pruned to eliminate duplicates Z: 16 25.981 2.056 0.950 0.850 1.000 0.733 CB 1.239 16 residues pruned to eliminate duplicates Z: 23 26.434 2.081 0.796 0.645 0.909 0.500 CB 1.448 23 residues pruned to eliminate duplicates Z: 22 30.558 2.074 0.999 0.673 0.952 0.619 CB 1.439 22 residues pruned to eliminate duplicates Z: 23 24.611 1.953 1.064 0.679 0.864 0.545 CB 1.278 23 residues pruned to eliminate duplicates Z: 18 32.898 2.118 0.618 0.918 1.000 0.941 CA 1.643 23 residues pruned to eliminate duplicates Z: 18 35.143 2.123 0.741 0.924 1.000 0.882 CB 1.619 18 residues pruned to eliminate duplicates Z: 17 31.012 2.114 0.587 0.920 1.000 0.812 CB 1.628 17 residues pruned to eliminate duplicates Z: 17 33.416 2.185 0.790 0.867 1.000 0.938 CB 1.562 17 residues pruned to eliminate duplicates Z: 18 35.048 2.102 0.754 0.921 1.000 0.882 CA 1.623 18 residues pruned to eliminate duplicates Z: 18 39.500 2.087 0.938 0.927 1.000 0.882 CB 1.660 18 residues pruned to eliminate duplicates Z: 18 37.130 2.102 0.819 0.916 1.000 0.824 CA 1.663 17 residues pruned to eliminate duplicates Z: 19 36.840 2.023 0.909 0.920 1.000 0.778 CA 1.583 19 residues pruned to eliminate duplicates Z: 19 36.127 2.008 1.059 0.902 1.000 0.778 CB 1.469 19 residues pruned to eliminate duplicates Z: 19 29.378 2.131 0.473 0.861 1.000 0.778 CA 1.620 19 residues pruned to eliminate duplicates Z: 18 35.797 2.113 0.728 0.930 1.000 0.941 CB 1.663 18 residues pruned to eliminate duplicates Z: 18 35.380 2.170 0.767 0.846 1.000 0.706 CB 1.662 18 residues pruned to eliminate duplicates Z: 19 38.194 2.137 0.878 0.874 1.000 0.556 CB 1.633 19 residues pruned to eliminate duplicates Z: 18 35.555 2.126 0.711 0.920 1.000 0.824 CA 1.669 18 residues pruned to eliminate duplicates Z: 19 35.708 2.133 0.722 0.888 1.000 0.889 CB 1.651 19 residues pruned to eliminate duplicates Z: 19 38.398 2.133 0.904 0.874 1.000 0.667 CB 1.622 19 residues pruned to eliminate duplicates Z: 36 31.199 2.187 0.483 0.584 0.971 0.743 CB 1.545 36 residues pruned to eliminate duplicates Z: 35 30.660 2.187 0.503 0.589 0.971 0.588 CB 1.513 35 residues pruned to eliminate duplicates Z: 37 28.279 2.146 0.450 0.580 0.944 0.667 CB 1.485 37 residues pruned to eliminate duplicates Z: 6 9.475 1.845 0.651 0.480 1.000 0.200 N 1.420 6 residues pruned to eliminate duplicates Z: 34 29.573 2.192 0.460 0.584 0.970 0.667 CB 1.530 34 residues pruned to eliminate duplicates Z: 38 26.462 2.143 0.320 0.544 0.946 0.649 CB 1.557 38 residues pruned to eliminate duplicates Z: 34 31.063 2.228 0.378 0.612 0.970 0.788 CB 1.633 34 residues pruned to eliminate duplicates Z: 35 28.865 2.207 0.393 0.587 0.941 0.706 CB 1.575 35 residues pruned to eliminate duplicates Z: 36 27.007 2.198 0.375 0.565 0.914 0.686 CB 1.552 36 residues pruned to eliminate duplicates Z: 36 29.606 2.182 0.428 0.616 0.971 0.657 CB 1.482 36 residues pruned to eliminate duplicates Z: 19 22.481 2.039 0.670 0.666 0.944 0.778 CA 1.413 19 residues pruned to eliminate duplicates Z: 36 30.496 2.202 0.392 0.587 0.943 0.686 CB 1.641 36 residues pruned to eliminate duplicates Z: 38 30.256 2.107 0.536 0.556 0.919 0.622 CB 1.584 38 residues pruned to eliminate duplicates Z: 39 24.913 2.073 0.454 0.531 0.868 0.579 CB 1.498 39 residues pruned to eliminate duplicates Z: 38 23.298 2.102 0.373 0.502 0.865 0.568 CB 1.531 38 residues pruned to eliminate duplicates Z: 36 32.395 2.197 0.427 0.629 0.971 0.743 CB 1.593 36 residues pruned to eliminate duplicates Z: 40 27.686 2.048 0.374 0.568 0.949 0.615 CB 1.554 39 residues pruned to eliminate duplicates Z: 17 17.712 2.057 0.351 0.783 0.938 0.812 CA 1.325 17 residues pruned to eliminate duplicates Z: 36 29.374 2.204 0.332 0.573 0.971 0.686 CB 1.622 36 residues pruned to eliminate duplicates Z: 36 32.759 2.190 0.521 0.588 0.943 0.657 CB 1.620 36 residues pruned to eliminate duplicates Z: 16 22.850 2.159 0.396 0.829 1.000 0.867 CA 1.473 16 residues pruned to eliminate duplicates Z: 35 26.440 2.180 0.298 0.498 0.971 0.765 CA 1.654 35 residues pruned to eliminate duplicates Z: 56 30.649 2.091 0.479 0.452 0.909 0.618 CA 1.545 56 residues pruned to eliminate duplicates Z: 61 27.756 2.091 0.352 0.446 0.850 0.583 CA 1.578 61 residues pruned to eliminate duplicates Z: 49 31.800 2.182 0.428 0.485 0.938 0.688 CB 1.594 49 residues pruned to eliminate duplicates Z: 6 4.967 1.852 0.654 0.356 0.800 0.400 CA 1.059 Z: 6 8.141 1.901 0.511 0.554 0.800 0.400 N 1.502 12 residues pruned to eliminate duplicates Z: 18 11.060 1.945 0.209 0.386 0.941 0.647 CB 1.368 18 residues pruned to eliminate duplicates Z: 19 12.153 1.974 0.410 0.326 0.889 0.556 CB 1.402 19 residues pruned to eliminate duplicates Z: 62 38.483 2.138 0.490 0.532 0.951 0.705 CB 1.576 62 residues pruned to eliminate duplicates Z: 63 33.755 2.109 0.382 0.499 0.935 0.677 CB 1.573 63 residues pruned to eliminate duplicates Z: 28 20.390 2.038 0.507 0.536 0.852 0.481 CB 1.447 28 residues pruned to eliminate duplicates Z: 64 37.853 2.092 0.496 0.533 0.937 0.651 CB 1.575 64 residues pruned to eliminate duplicates Z: 45 25.201 2.057 0.438 0.520 0.886 0.659 CA 1.421 45 residues pruned to eliminate duplicates Z: 62 38.197 2.128 0.519 0.533 0.934 0.656 CB 1.567 62 residues pruned to eliminate duplicates Z: 62 35.205 2.118 0.457 0.507 0.918 0.689 CB 1.579 62 residues pruned to eliminate duplicates Z: 64 35.603 2.073 0.521 0.543 0.905 0.651 CB 1.506 64 residues pruned to eliminate duplicates Z: 41 20.983 1.989 0.578 0.581 0.800 0.550 CB 1.223 41 residues pruned to eliminate duplicates Z: 29 19.428 2.043 0.455 0.516 0.857 0.679 CB 1.418 29 residues pruned to eliminate duplicates Z: 62 36.779 2.135 0.426 0.544 0.951 0.623 CB 1.558 62 residues pruned to eliminate duplicates Z: 15 17.199 1.891 0.676 0.716 0.857 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 63 33.060 2.075 0.391 0.497 0.919 0.629 CA 1.587 63 residues pruned to eliminate duplicates Z: 64 38.508 2.077 0.541 0.521 0.952 0.683 CA 1.559 64 residues pruned to eliminate duplicates Z: 16 14.652 1.859 0.628 0.645 0.800 0.667 CA 1.365 16 residues pruned to eliminate duplicates Z: 15 12.421 1.805 0.422 0.683 0.929 0.786 CA 1.178 15 residues pruned to eliminate duplicates Z: 29 21.543 1.974 0.482 0.512 0.929 0.643 CB 1.481 29 residues pruned to eliminate duplicates Z: 8 3.829 1.849 0.391 0.347 0.714 0.429 CB 0.930 Z: 8 3.129 1.486 0.313 0.171 0.714 0.286 N 1.263 7 residues pruned to eliminate duplicates Z: 7 2.457 1.254 0.697 0.304 0.667 0.333 O 0.879 7 residues pruned to eliminate duplicates Z: 21 18.176 2.023 0.615 0.394 0.950 0.600 CB 1.465 30 residues pruned to eliminate duplicates Z: 6 5.082 1.476 0.408 0.453 1.000 0.600 N 1.147 6 residues pruned to eliminate duplicates Z: 22 17.477 1.979 0.617 0.379 0.952 0.571 CB 1.423 22 residues pruned to eliminate duplicates Z: 32 25.850 2.033 0.693 0.457 0.935 0.581 CB 1.508 32 residues pruned to eliminate duplicates Z: 6 4.130 2.001 0.549 0.131 0.600 0.000 CA 1.573 6 residues pruned to eliminate duplicates Z: 20 18.087 2.162 0.465 0.463 0.947 0.737 CB 1.437 20 residues pruned to eliminate duplicates Z: 21 17.260 2.077 0.535 0.328 1.000 0.550 CB 1.462 21 residues pruned to eliminate duplicates Z: 32 23.889 2.053 0.677 0.448 0.903 0.613 CB 1.455 32 residues pruned to eliminate duplicates Z: 6 8.039 1.841 0.543 0.633 1.000 0.800 CB 1.117 6 residues pruned to eliminate duplicates Z: 23 16.811 1.967 0.572 0.451 0.909 0.591 CB 1.341 23 residues pruned to eliminate duplicates Z: 32 21.676 2.027 0.545 0.445 0.935 0.581 CB 1.406 32 residues pruned to eliminate duplicates Z: 32 21.944 2.053 0.595 0.418 0.871 0.548 CB 1.505 32 residues pruned to eliminate duplicates Z: 32 25.296 2.056 0.628 0.461 0.968 0.581 CB 1.460 32 residues pruned to eliminate duplicates Z: 6 7.462 1.665 1.014 0.400 0.800 0.600 CB 1.382 6 residues pruned to eliminate duplicates Z: 15 10.841 1.733 0.656 0.505 0.857 0.500 CA 1.171 15 residues pruned to eliminate duplicates Z: 13 12.791 1.891 0.660 0.591 0.833 0.500 CA 1.293 13 residues pruned to eliminate duplicates Z: 11 15.141 2.008 0.655 0.680 0.800 0.500 CB 1.526 11 residues pruned to eliminate duplicates Z: 19 13.411 1.866 0.543 0.478 0.833 0.556 CB 1.347 19 residues pruned to eliminate duplicates Z: 27 23.110 2.081 0.528 0.487 0.923 0.654 CB 1.564 27 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 40 D: 19 E: 12 F: 49 G: 32 CC for partial structure against native data = 30.39 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.546, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.626, Connect. = 0.778 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.735, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.736, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.735, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.735, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.733, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1213 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 19.183 1.977 0.582 0.632 1.000 0.667 N 1.564 B: 16 24.074 2.174 0.283 0.895 1.000 0.800 CB 1.597 C: 16 27.145 2.128 0.569 0.855 1.000 0.867 CB 1.549 D: 33 29.995 2.161 0.579 0.561 1.000 0.594 CB 1.465 16 residues pruned to eliminate duplicates E: 15 26.569 2.204 0.550 0.823 1.000 0.857 CB 1.570 15 residues pruned to eliminate duplicates F: 8 10.948 1.984 0.346 0.651 0.857 0.714 CA 1.570 G: 18 28.947 2.077 0.581 0.921 1.000 0.824 CB 1.504 16 residues pruned to eliminate duplicates H: 16 28.009 2.112 0.701 0.817 1.000 0.867 CB 1.528 16 residues pruned to eliminate duplicates I: 17 35.915 2.154 0.732 0.935 1.000 0.875 CB 1.676 17 residues pruned to eliminate duplicates J: 8 11.807 1.962 0.433 0.704 0.857 0.714 CA 1.538 8 residues pruned to eliminate duplicates K: 15 28.516 2.180 0.762 0.766 1.000 0.786 CB 1.567 15 residues pruned to eliminate duplicates L: 16 33.310 2.168 0.741 0.922 1.000 0.800 CB 1.603 17 residues pruned to eliminate duplicates M: 12 13.604 2.101 0.543 0.494 0.818 0.455 CB 1.556 11 residues pruned to eliminate duplicates N: 9 11.809 1.899 0.472 0.624 0.875 0.500 N 1.520 8 residues pruned to eliminate duplicates O: 14 16.234 1.914 0.443 0.760 1.000 0.769 CA 1.293 P: 23 25.610 2.118 0.520 0.689 1.000 0.727 CB 1.427 23 residues pruned to eliminate duplicates Q: 15 10.256 1.918 0.289 0.434 0.857 0.643 CB 1.384 12 residues pruned to eliminate duplicates R: 17 34.727 2.173 0.622 0.942 1.000 0.875 CB 1.709 17 residues pruned to eliminate duplicates S: 17 28.384 2.156 0.391 0.911 1.000 0.875 CA 1.676 17 residues pruned to eliminate duplicates T: 10 12.770 1.989 0.375 0.866 1.000 0.889 CA 1.140 10 residues pruned to eliminate duplicates U: 17 31.782 2.146 0.654 0.905 1.000 0.938 CA 1.593 17 residues pruned to eliminate duplicates V: 9 10.470 1.846 0.375 0.646 1.000 0.625 CB 1.273 9 residues pruned to eliminate duplicates W: 15 31.671 2.197 0.800 0.856 1.000 0.929 CB 1.579 15 residues pruned to eliminate duplicates X: 35 27.879 2.147 0.466 0.557 0.941 0.588 CB 1.527 35 residues pruned to eliminate duplicates Y: 12 11.186 1.884 0.454 0.505 1.000 0.818 N 1.225 12 residues pruned to eliminate duplicates Z: 7 11.629 2.030 0.382 0.744 0.833 0.833 CA 1.632 7 residues pruned to eliminate duplicates Z: 26 15.732 1.858 0.621 0.355 0.920 0.440 CB 1.328 Z: 14 19.289 1.913 0.597 0.807 1.000 0.769 CB 1.341 14 residues pruned to eliminate duplicates Z: 16 26.089 2.104 0.617 0.837 1.000 0.867 CA 1.480 16 residues pruned to eliminate duplicates Z: 36 26.922 2.091 0.503 0.560 0.943 0.714 CB 1.448 36 residues pruned to eliminate duplicates Z: 6 3.862 1.567 0.490 0.294 0.800 0.600 O 1.165 Z: 16 20.976 2.049 0.549 0.835 1.000 0.867 CB 1.278 Z: 11 13.294 1.960 0.504 0.822 0.900 0.800 CA 1.198 10 residues pruned to eliminate duplicates Z: 15 26.018 2.111 0.857 0.879 1.000 0.786 CB 1.286 15 residues pruned to eliminate duplicates Z: 18 36.486 2.087 0.849 0.925 1.000 0.824 CB 1.608 18 residues pruned to eliminate duplicates Z: 13 15.598 1.966 0.610 0.754 0.833 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 15 23.173 2.208 0.203 0.937 1.000 0.929 CB 1.622 15 residues pruned to eliminate duplicates Z: 36 27.131 1.965 0.669 0.561 0.943 0.514 CB 1.398 16 residues pruned to eliminate duplicates Z: 13 4.284 1.554 0.082 0.330 0.833 0.500 CB 1.064 13 residues pruned to eliminate duplicates Z: 32 25.146 2.029 0.664 0.539 0.871 0.419 CB 1.478 32 residues pruned to eliminate duplicates Z: 10 11.170 1.968 0.675 0.805 0.778 0.778 CA 1.113 10 residues pruned to eliminate duplicates Z: 7 12.616 1.992 0.600 0.788 0.833 0.833 CB 1.506 7 residues pruned to eliminate duplicates Z: 39 26.956 2.015 0.484 0.589 0.947 0.711 CB 1.418 39 residues pruned to eliminate duplicates Z: 6 4.707 1.770 0.233 0.431 0.800 0.600 N 1.295 Z: 11 5.667 1.684 0.435 0.414 0.700 0.500 CB 1.159 Z: 15 24.308 1.978 0.782 0.847 1.000 0.786 CB 1.369 15 residues pruned to eliminate duplicates Z: 15 18.298 2.078 0.410 0.851 0.929 0.786 CB 1.330 15 residues pruned to eliminate duplicates Z: 11 6.995 1.806 -0.018 0.362 0.900 0.500 CA 1.607 11 residues pruned to eliminate duplicates Z: 22 23.855 2.094 0.785 0.639 0.857 0.619 CB 1.426 22 residues pruned to eliminate duplicates Z: 15 19.933 2.139 0.150 0.848 1.000 0.714 CB 1.606 15 residues pruned to eliminate duplicates Z: 36 26.409 1.950 0.615 0.657 0.943 0.686 CB 1.300 33 residues pruned to eliminate duplicates Z: 19 28.321 2.049 0.720 0.865 0.944 0.722 CB 1.469 19 residues pruned to eliminate duplicates Z: 17 21.958 1.935 0.579 0.800 1.000 0.812 CB 1.382 17 residues pruned to eliminate duplicates Z: 9 7.994 1.554 0.271 0.727 0.875 0.625 CA 1.333 Z: 34 29.148 2.147 0.489 0.617 0.970 0.758 CB 1.465 34 residues pruned to eliminate duplicates Z: 15 23.175 2.130 0.696 0.889 1.000 1.000 CB 1.234 15 residues pruned to eliminate duplicates Z: 35 26.899 2.151 0.528 0.555 0.882 0.735 CB 1.509 35 residues pruned to eliminate duplicates Z: 34 25.926 2.140 0.485 0.515 0.939 0.515 CB 1.489 34 residues pruned to eliminate duplicates Z: 8 5.361 1.863 0.222 0.389 0.714 0.286 CB 1.401 Z: 8 4.358 1.917 0.378 0.540 1.000 0.429 CB 0.599 Z: 7 10.855 1.777 0.447 0.864 0.833 0.667 N 1.517 8 residues pruned to eliminate duplicates Z: 36 28.590 2.099 0.587 0.558 0.943 0.657 CB 1.455 36 residues pruned to eliminate duplicates Z: 15 22.852 2.160 0.569 0.786 0.929 0.571 CB 1.509 15 residues pruned to eliminate duplicates Z: 16 21.828 2.038 0.648 0.841 1.000 0.800 CB 1.251 16 residues pruned to eliminate duplicates Z: 8 10.592 1.871 0.531 0.699 0.857 0.857 N 1.360 6 residues pruned to eliminate duplicates Z: 21 16.264 2.036 0.548 0.412 0.900 0.500 CB 1.406 26 residues pruned to eliminate duplicates Z: 18 26.477 2.014 0.497 0.918 1.000 0.824 CB 1.501 18 residues pruned to eliminate duplicates Z: 7 6.658 2.025 0.338 0.525 0.667 0.667 CB 1.468 7 residues pruned to eliminate duplicates Z: 10 12.532 1.574 0.472 0.840 1.000 0.889 N 1.345 10 residues pruned to eliminate duplicates Z: 16 26.419 2.041 0.668 0.840 1.000 0.800 CA 1.496 16 residues pruned to eliminate duplicates Z: 18 34.281 2.071 0.796 0.907 1.000 0.765 CB 1.588 18 residues pruned to eliminate duplicates Z: 17 26.537 1.972 0.914 0.866 1.000 0.750 CA 1.287 17 residues pruned to eliminate duplicates Z: 24 17.932 1.869 0.653 0.422 0.913 0.609 CB 1.437 23 residues pruned to eliminate duplicates Z: 16 35.424 2.139 0.812 0.937 1.000 0.933 CA 1.643 16 residues pruned to eliminate duplicates Z: 8 8.438 1.602 0.330 0.873 1.000 0.714 CA 1.091 8 residues pruned to eliminate duplicates Z: 23 17.433 1.924 0.656 0.441 0.955 0.545 CB 1.298 23 residues pruned to eliminate duplicates Z: 7 5.961 1.976 -0.168 0.693 1.000 0.500 CB 1.240 Z: 7 3.626 1.714 0.160 0.456 0.667 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 16 12.039 1.871 0.391 0.610 0.867 0.733 CB 1.242 16 residues pruned to eliminate duplicates Z: 7 8.365 1.970 0.505 0.725 0.833 0.833 CB 1.128 7 residues pruned to eliminate duplicates Z: 15 20.135 2.100 0.532 0.869 1.000 0.857 CB 1.222 15 residues pruned to eliminate duplicates Z: 9 12.481 1.909 0.666 0.731 1.000 0.875 CB 1.127 Z: 12 15.565 1.862 0.753 0.798 1.000 0.727 CA 1.108 11 residues pruned to eliminate duplicates Z: 7 4.696 1.752 0.730 0.535 0.667 0.500 CB 0.917 Z: 10 9.091 1.909 0.496 0.837 0.889 0.778 CA 0.893 10 residues pruned to eliminate duplicates Z: 26 25.187 2.056 0.678 0.622 0.920 0.520 CB 1.414 26 residues pruned to eliminate duplicates Z: 12 11.144 1.751 0.592 0.779 0.818 0.727 CA 1.152 12 residues pruned to eliminate duplicates Z: 6 3.179 1.590 0.609 0.361 0.600 0.600 C 1.076 Z: 10 10.917 1.910 0.617 0.558 1.000 0.667 CB 1.114 9 residues pruned to eliminate duplicates Z: 15 27.135 2.116 0.657 0.866 1.000 0.786 CB 1.514 15 residues pruned to eliminate duplicates Z: 15 26.083 2.114 1.029 0.901 0.929 0.714 CB 1.249 15 residues pruned to eliminate duplicates Z: 9 9.765 1.665 0.290 0.810 1.000 0.500 CA 1.227 9 residues pruned to eliminate duplicates Z: 8 9.653 1.712 0.372 0.858 1.000 0.429 CA 1.144 8 residues pruned to eliminate duplicates 6 1.993 1.648 -0.094 0.623 0.800 0.600 CB 0.665 ? Z: 16 14.920 2.087 -0.099 0.914 1.000 1.000 CA 1.450 16 residues pruned to eliminate duplicates Z: 11 12.066 1.699 1.061 0.559 0.900 0.600 CA 1.143 11 residues pruned to eliminate duplicates Z: 16 28.644 2.150 0.730 0.803 1.000 0.933 CA 1.527 16 residues pruned to eliminate duplicates Z: 17 26.253 1.922 0.896 0.847 1.000 0.812 CA 1.337 17 residues pruned to eliminate duplicates Z: 7 4.144 1.538 0.872 0.510 1.000 0.667 CB 0.582 Z: 9 7.336 1.793 0.012 0.533 0.875 0.500 CB 1.582 8 residues pruned to eliminate duplicates Z: 13 10.607 1.919 0.166 0.448 1.000 0.667 CB 1.443 13 residues pruned to eliminate duplicates Z: 8 7.503 1.828 0.421 0.657 0.714 0.714 CB 1.321 Z: 7 3.553 1.615 0.173 0.319 0.667 0.333 C 1.403 Z: 7 2.663 1.855 0.083 0.565 0.667 0.500 CB 0.762 7 residues pruned to eliminate duplicates Z: 17 39.475 2.161 1.021 0.912 1.000 0.688 CB 1.601 17 residues pruned to eliminate duplicates Z: 39 31.843 1.989 0.696 0.667 0.921 0.684 CB 1.425 39 residues pruned to eliminate duplicates Z: 38 27.882 2.016 0.577 0.587 0.973 0.595 CB 1.363 42 residues pruned to eliminate duplicates Z: 10 11.474 1.528 0.655 0.845 1.000 0.556 N 1.125 9 residues pruned to eliminate duplicates Z: 7 2.291 1.364 0.394 0.755 1.000 0.833 O 0.392 Z: 8 8.128 1.616 0.265 0.857 0.857 0.857 CA 1.291 8 residues pruned to eliminate duplicates Z: 17 20.466 1.976 0.713 0.811 0.938 0.562 CB 1.230 17 residues pruned to eliminate duplicates Z: 22 10.913 1.824 0.339 0.427 0.857 0.524 CB 1.228 22 residues pruned to eliminate duplicates Z: 8 13.512 1.846 0.318 0.831 1.000 0.857 CA 1.578 9 residues pruned to eliminate duplicates Z: 24 12.181 1.894 0.486 0.406 0.783 0.522 CB 1.273 26 residues pruned to eliminate duplicates Z: 15 20.258 2.030 0.715 0.561 1.000 0.786 CA 1.466 15 residues pruned to eliminate duplicates Z: 7 7.558 1.750 0.018 0.879 1.000 0.833 CA 1.256 7 residues pruned to eliminate duplicates Z: 6 5.147 1.524 0.175 0.742 0.800 0.600 CA 1.293 Z: 10 12.778 2.069 0.598 0.488 0.778 0.556 CA 1.675 10 residues pruned to eliminate duplicates Z: 30 21.892 1.920 0.580 0.553 0.931 0.655 CB 1.367 30 residues pruned to eliminate duplicates Z: 21 12.155 1.987 0.197 0.409 0.850 0.500 CB 1.478 21 residues pruned to eliminate duplicates Z: 16 29.001 2.107 0.615 0.895 1.000 1.000 CB 1.577 16 residues pruned to eliminate duplicates Z: 6 6.800 1.995 0.481 0.656 0.800 0.800 CB 1.113 Z: 10 8.723 1.861 0.624 0.678 0.778 0.556 CB 1.050 10 residues pruned to eliminate duplicates 6 1.540 1.573 0.790 0.405 0.600 0.400 N 0.450 ? Z: 25 26.756 2.025 0.683 0.663 0.917 0.792 CB 1.502 25 residues pruned to eliminate duplicates Z: 33 21.314 2.052 0.464 0.535 0.938 0.656 CB 1.292 33 residues pruned to eliminate duplicates Z: 17 20.552 1.986 0.627 0.553 1.000 0.750 CA 1.510 17 residues pruned to eliminate duplicates Z: 23 17.042 1.937 0.731 0.389 0.955 0.591 CB 1.277 23 residues pruned to eliminate duplicates Z: 7 2.656 1.486 -0.055 0.362 0.833 0.667 C 1.075 Z: 8 2.242 1.362 0.005 0.567 0.857 0.571 CB 0.677 Z: 6 2.630 1.397 0.648 0.333 0.600 0.600 CB 1.022 Z: 8 13.134 2.002 0.420 0.714 1.000 1.000 CB 1.439 8 residues pruned to eliminate duplicates Z: 12 6.962 1.870 0.124 0.364 0.909 0.727 CA 1.272 12 residues pruned to eliminate duplicates Z: 6 5.494 1.779 0.343 0.223 1.000 0.800 O 1.423 6 residues pruned to eliminate duplicates Z: 16 32.503 2.119 0.851 0.889 1.000 0.933 CB 1.541 16 residues pruned to eliminate duplicates Z: 8 12.266 1.912 0.523 0.835 0.857 0.714 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 7.994 1.624 0.478 0.642 1.000 0.375 CB 1.031 9 residues pruned to eliminate duplicates Z: 15 21.342 2.088 0.365 0.910 1.000 0.786 CA 1.420 15 residues pruned to eliminate duplicates Z: 11 8.291 1.880 0.364 0.368 1.000 0.800 CB 1.178 11 residues pruned to eliminate duplicates Z: 33 23.894 1.925 0.713 0.567 0.938 0.562 CB 1.280 33 residues pruned to eliminate duplicates Z: 12 15.106 2.002 0.363 0.560 1.000 0.818 CB 1.575 12 residues pruned to eliminate duplicates Z: 13 15.048 1.850 0.550 0.539 1.000 0.833 N 1.459 13 residues pruned to eliminate duplicates Z: 11 6.067 1.487 0.619 0.520 0.700 0.600 CB 1.116 Z: 11 9.108 1.801 0.468 0.619 0.900 0.800 CB 1.081 11 residues pruned to eliminate duplicates Z: 6 4.273 1.401 -0.052 0.710 1.000 0.800 CB 1.189 Z: 13 7.458 1.665 0.456 0.381 0.917 0.417 CB 1.099 13 residues pruned to eliminate duplicates Z: 7 10.318 1.703 0.387 0.776 1.000 1.000 N 1.398 Z: 14 5.959 1.720 0.418 0.226 0.692 0.538 CB 1.349 14 residues pruned to eliminate duplicates Z: 6 4.466 1.483 0.883 0.527 0.600 0.600 N 1.161 Z: 9 13.778 1.743 0.704 0.776 1.000 1.000 N 1.285 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.287 1.732 0.170 0.292 0.800 0.600 CA 1.145 6 residues pruned to eliminate duplicates Z: 7 14.564 2.045 0.458 0.768 1.000 0.833 CA 1.572 14 residues pruned to eliminate duplicates Z: 6 4.315 1.754 0.024 0.319 1.000 0.600 O 1.312 6 residues pruned to eliminate duplicates Z: 8 12.652 1.901 0.415 0.744 1.000 0.857 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 15.652 2.059 0.476 0.768 1.000 0.833 CA 1.659 8 residues pruned to eliminate duplicates Z: 9 13.950 1.601 0.626 0.867 1.000 0.750 N 1.386 9 residues pruned to eliminate duplicates Z: 9 11.705 1.709 0.457 0.741 0.875 0.625 CA 1.531 9 residues pruned to eliminate duplicates Z: 9 8.263 1.762 0.492 0.712 0.875 0.750 CA 1.048 9 residues pruned to eliminate duplicates Z: 9 8.269 1.712 0.144 0.753 0.875 0.625 N 1.362 9 residues pruned to eliminate duplicates Z: 9 13.808 1.690 0.697 0.807 0.875 0.375 CB 1.488 9 residues pruned to eliminate duplicates Z: 8 11.845 1.710 0.414 0.758 1.000 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 13 9.848 1.681 0.378 0.541 0.917 0.417 N 1.286 12 residues pruned to eliminate duplicates Z: 6 9.039 1.878 1.089 0.350 0.800 0.600 N 1.515 Z: 17 19.272 2.079 0.694 0.684 0.938 0.625 CB 1.233 17 residues pruned to eliminate duplicates Z: 36 26.560 2.079 0.632 0.561 0.943 0.543 CB 1.322 37 residues pruned to eliminate duplicates Z: 18 24.706 1.906 0.877 0.863 1.000 0.706 CB 1.229 18 residues pruned to eliminate duplicates Z: 22 22.916 2.099 0.796 0.646 0.857 0.619 CB 1.350 22 residues pruned to eliminate duplicates Z: 22 22.160 2.109 0.675 0.657 0.857 0.619 CB 1.380 22 residues pruned to eliminate duplicates Z: 38 25.375 2.060 0.674 0.523 0.892 0.568 CB 1.325 38 residues pruned to eliminate duplicates Z: 22 25.589 2.098 0.876 0.669 0.857 0.667 CB 1.416 22 residues pruned to eliminate duplicates Z: 31 28.432 1.935 0.957 0.558 0.867 0.400 CB 1.495 31 residues pruned to eliminate duplicates Z: 22 23.416 2.063 0.870 0.663 0.857 0.571 CB 1.330 22 residues pruned to eliminate duplicates Z: 23 25.101 2.054 0.859 0.634 0.909 0.455 CB 1.360 23 residues pruned to eliminate duplicates Z: 21 26.742 2.154 0.682 0.696 0.950 0.750 CB 1.453 21 residues pruned to eliminate duplicates Z: 22 23.420 2.066 0.805 0.682 0.857 0.714 CB 1.353 22 residues pruned to eliminate duplicates Z: 23 28.950 2.111 0.831 0.683 0.909 0.682 CB 1.485 23 residues pruned to eliminate duplicates Z: 56 35.654 2.079 0.663 0.607 0.873 0.709 CB 1.439 55 residues pruned to eliminate duplicates Z: 18 20.926 1.938 0.657 0.825 0.941 0.647 CB 1.268 18 residues pruned to eliminate duplicates Z: 38 28.887 2.070 0.650 0.532 0.973 0.676 CB 1.385 38 residues pruned to eliminate duplicates Z: 34 21.670 1.976 0.642 0.504 0.848 0.485 CB 1.365 34 residues pruned to eliminate duplicates Z: 37 23.699 2.010 0.765 0.491 0.889 0.556 CB 1.264 37 residues pruned to eliminate duplicates Z: 56 34.548 2.067 0.617 0.595 0.909 0.582 CB 1.400 56 residues pruned to eliminate duplicates Z: 27 25.237 2.026 0.755 0.587 0.923 0.615 CB 1.387 27 residues pruned to eliminate duplicates Z: 38 25.501 2.048 0.616 0.517 0.946 0.622 CB 1.317 38 residues pruned to eliminate duplicates Z: 39 21.437 2.032 0.469 0.492 0.868 0.579 CB 1.352 39 residues pruned to eliminate duplicates Z: 38 25.133 2.059 0.594 0.532 0.892 0.595 CB 1.367 38 residues pruned to eliminate duplicates Z: 35 26.805 2.084 0.563 0.568 0.912 0.559 CB 1.449 35 residues pruned to eliminate duplicates Z: 36 30.481 2.103 0.594 0.572 0.971 0.657 CB 1.476 36 residues pruned to eliminate duplicates Z: 40 26.668 2.049 0.565 0.541 0.846 0.615 CB 1.511 40 residues pruned to eliminate duplicates Z: 36 32.572 2.109 0.747 0.567 0.971 0.571 CB 1.443 36 residues pruned to eliminate duplicates Z: 54 32.264 2.078 0.423 0.614 0.962 0.679 CB 1.398 54 residues pruned to eliminate duplicates Z: 17 12.581 1.958 0.334 0.391 0.938 0.500 CB 1.443 17 residues pruned to eliminate duplicates Z: 38 25.742 2.058 0.621 0.531 0.892 0.595 CB 1.379 38 residues pruned to eliminate duplicates Z: 12 6.915 1.872 0.293 0.360 0.909 0.364 CB 1.101 12 residues pruned to eliminate duplicates Z: 18 33.663 2.202 0.687 0.869 1.000 0.882 CB 1.605 18 residues pruned to eliminate duplicates Z: 20 24.787 2.079 0.606 0.720 1.000 0.684 CB 1.395 20 residues pruned to eliminate duplicates Z: 17 32.980 2.205 0.764 0.867 1.000 0.875 CB 1.550 17 residues pruned to eliminate duplicates Z: 20 22.682 2.000 0.696 0.767 0.895 0.632 CB 1.352 20 residues pruned to eliminate duplicates Z: 17 35.771 2.196 0.893 0.862 1.000 0.812 CB 1.579 17 residues pruned to eliminate duplicates Z: 18 33.423 2.216 0.831 0.809 1.000 0.765 CB 1.527 18 residues pruned to eliminate duplicates Z: 17 36.010 2.210 0.898 0.868 1.000 0.812 CB 1.569 17 residues pruned to eliminate duplicates Z: 17 34.668 2.210 0.866 0.874 1.000 0.688 CB 1.530 17 residues pruned to eliminate duplicates Z: 17 36.493 2.192 0.969 0.867 1.000 0.812 CB 1.546 17 residues pruned to eliminate duplicates Z: 17 40.092 2.244 1.016 0.876 1.000 0.688 CB 1.610 17 residues pruned to eliminate duplicates Z: 18 33.893 2.195 0.942 0.814 1.000 0.706 CB 1.468 18 residues pruned to eliminate duplicates Z: 17 32.085 2.174 0.863 0.873 0.938 0.688 CB 1.538 17 residues pruned to eliminate duplicates Z: 18 34.601 2.202 0.880 0.807 1.000 0.824 CB 1.552 18 residues pruned to eliminate duplicates Z: 9 3.155 1.432 0.584 0.226 0.750 0.500 CB 0.903 9 residues pruned to eliminate duplicates Z: 18 35.487 2.090 0.927 0.894 0.941 0.765 CA 1.629 18 residues pruned to eliminate duplicates Z: 19 35.189 2.122 0.763 0.870 1.000 0.833 CB 1.619 19 residues pruned to eliminate duplicates Z: 18 34.222 2.098 0.801 0.913 1.000 0.882 CB 1.554 18 residues pruned to eliminate duplicates Z: 35 29.951 2.149 0.569 0.561 0.971 0.676 CB 1.479 35 residues pruned to eliminate duplicates Z: 17 8.876 1.895 0.366 0.376 0.750 0.438 CB 1.304 17 residues pruned to eliminate duplicates Z: 35 27.903 2.148 0.409 0.554 1.000 0.618 CB 1.500 35 residues pruned to eliminate duplicates Z: 36 32.476 2.150 0.593 0.593 1.000 0.714 CB 1.467 36 residues pruned to eliminate duplicates Z: 6 6.383 1.834 0.414 0.364 1.000 0.600 CA 1.273 6 residues pruned to eliminate duplicates Z: 35 27.952 2.157 0.590 0.562 0.882 0.647 CB 1.492 35 residues pruned to eliminate duplicates Z: 6 8.392 1.837 0.650 0.469 0.800 0.600 CA 1.597 6 residues pruned to eliminate duplicates Z: 35 27.202 2.150 0.478 0.536 0.941 0.676 CB 1.505 35 residues pruned to eliminate duplicates Z: 27 17.027 2.098 0.467 0.337 0.885 0.654 CB 1.465 27 residues pruned to eliminate duplicates Z: 37 25.923 2.074 0.422 0.567 0.972 0.556 CB 1.412 37 residues pruned to eliminate duplicates Z: 35 29.609 2.162 0.504 0.561 0.971 0.647 CB 1.516 35 residues pruned to eliminate duplicates Z: 36 26.803 2.133 0.437 0.579 0.943 0.657 CB 1.452 36 residues pruned to eliminate duplicates Z: 36 32.203 2.139 0.549 0.614 1.000 0.657 CB 1.474 36 residues pruned to eliminate duplicates Z: 37 27.647 2.094 0.518 0.544 0.944 0.528 CB 1.469 37 residues pruned to eliminate duplicates Z: 36 30.712 2.140 0.546 0.575 0.971 0.714 CB 1.503 36 residues pruned to eliminate duplicates Z: 35 28.615 2.131 0.602 0.595 0.882 0.647 CB 1.488 35 residues pruned to eliminate duplicates Z: 39 30.709 2.073 0.514 0.584 1.000 0.632 CB 1.464 39 residues pruned to eliminate duplicates Z: 40 20.351 1.998 0.330 0.509 0.897 0.641 CB 1.353 40 residues pruned to eliminate duplicates Z: 32 30.584 2.182 0.455 0.557 1.000 0.710 CB 1.637 32 residues pruned to eliminate duplicates Z: 15 19.413 2.211 0.403 0.647 0.929 0.571 CA 1.570 15 residues pruned to eliminate duplicates Z: 34 25.323 2.153 0.316 0.508 0.939 0.606 CB 1.643 34 residues pruned to eliminate duplicates Z: 48 25.481 2.063 0.365 0.461 0.915 0.553 CB 1.502 49 residues pruned to eliminate duplicates Z: 15 14.198 1.884 0.771 0.687 0.786 0.643 CA 1.219 15 residues pruned to eliminate duplicates Z: 30 16.191 1.904 0.452 0.424 0.862 0.483 CB 1.365 37 residues pruned to eliminate duplicates Z: 21 16.714 1.993 0.580 0.448 0.850 0.550 CB 1.473 21 residues pruned to eliminate duplicates Z: 15 19.918 1.891 0.639 0.763 1.000 0.714 CB 1.360 15 residues pruned to eliminate duplicates Z: 17 15.813 1.880 0.523 0.601 0.938 0.750 CB 1.338 17 residues pruned to eliminate duplicates Z: 15 13.439 1.898 0.516 0.574 0.857 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 14 19.756 1.922 0.699 0.745 1.000 0.692 CB 1.348 14 residues pruned to eliminate duplicates Z: 29 20.883 1.928 0.496 0.526 0.964 0.714 CB 1.383 29 residues pruned to eliminate duplicates Z: 28 18.096 1.911 0.557 0.453 0.889 0.667 CB 1.382 28 residues pruned to eliminate duplicates Z: 29 22.076 1.933 0.549 0.579 0.964 0.679 CB 1.339 29 residues pruned to eliminate duplicates Z: 19 16.451 1.903 0.569 0.602 0.889 0.667 CA 1.326 19 residues pruned to eliminate duplicates Z: 16 13.190 1.779 0.525 0.652 0.933 0.533 CB 1.168 16 residues pruned to eliminate duplicates Z: 16 14.362 1.838 0.636 0.603 0.867 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 13 18.906 1.981 0.536 0.743 1.000 0.667 CA 1.443 13 residues pruned to eliminate duplicates Z: 30 17.826 1.850 0.443 0.505 0.966 0.759 CB 1.278 30 residues pruned to eliminate duplicates Z: 38 26.720 2.053 0.564 0.638 0.919 0.649 CB 1.308 38 residues pruned to eliminate duplicates Z: 23 21.631 2.146 0.535 0.606 0.909 0.636 CB 1.393 23 residues pruned to eliminate duplicates Z: 39 25.079 2.049 0.602 0.495 0.895 0.605 CB 1.392 39 residues pruned to eliminate duplicates Z: 35 27.228 2.152 0.451 0.578 0.912 0.647 CB 1.522 35 residues pruned to eliminate duplicates Z: 41 23.157 2.001 0.455 0.489 0.950 0.650 CB 1.338 41 residues pruned to eliminate duplicates Z: 35 29.230 2.153 0.453 0.583 0.971 0.588 CB 1.525 35 residues pruned to eliminate duplicates Z: 6 4.356 1.598 0.263 0.622 1.000 0.600 CB 0.860 13 residues pruned to eliminate duplicates Z: 23 14.850 1.894 0.625 0.435 0.864 0.591 CB 1.274 23 residues pruned to eliminate duplicates Z: 22 16.215 2.018 0.569 0.408 0.905 0.524 CB 1.361 22 residues pruned to eliminate duplicates Z: 32 23.535 1.982 0.729 0.463 0.903 0.613 CB 1.418 31 residues pruned to eliminate duplicates Z: 6 3.091 1.279 0.706 0.331 0.800 0.600 CA 0.953 Z: 7 4.704 1.786 0.316 0.245 0.833 0.333 CA 1.316 7 residues pruned to eliminate duplicates Z: 22 13.433 1.991 0.407 0.424 0.905 0.571 CB 1.253 22 residues pruned to eliminate duplicates Z: 22 17.061 2.009 0.520 0.363 0.952 0.619 CB 1.483 28 residues pruned to eliminate duplicates Z: 22 15.095 1.969 0.480 0.414 0.905 0.524 CB 1.367 22 residues pruned to eliminate duplicates Z: 21 20.638 2.041 0.586 0.459 1.000 0.600 CB 1.487 22 residues pruned to eliminate duplicates Z: 7 4.770 1.469 0.863 0.490 1.000 0.667 N 0.719 7 residues pruned to eliminate duplicates Z: 22 10.786 1.932 0.412 0.296 0.810 0.429 CB 1.339 22 residues pruned to eliminate duplicates Z: 23 15.141 1.906 0.671 0.369 0.909 0.545 CB 1.283 23 residues pruned to eliminate duplicates Z: 21 17.927 1.992 0.710 0.395 0.900 0.650 CB 1.461 21 residues pruned to eliminate duplicates Z: 23 17.227 1.975 0.609 0.353 0.955 0.500 CB 1.419 23 residues pruned to eliminate duplicates Z: 32 25.905 1.984 0.735 0.469 0.968 0.452 CB 1.442 32 residues pruned to eliminate duplicates Z: 6 5.580 1.421 1.178 0.373 0.800 0.600 C 1.155 6 residues pruned to eliminate duplicates Z: 8 9.559 1.961 0.480 0.728 0.857 0.571 CA 1.182 8 residues pruned to eliminate duplicates Z: 9 11.413 1.986 0.666 0.762 0.875 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 11 10.179 1.729 0.581 0.631 0.900 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 11 10.299 1.761 0.635 0.696 0.800 0.600 CB 1.182 10 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 122 D: 33 CC for partial structure against native data = 31.55 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.548, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.631, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.737, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.745, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.743, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.741, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1236 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 25.563 1.951 0.764 0.600 0.933 0.733 CB 1.321 B: 33 28.633 2.168 0.596 0.551 0.938 0.656 CB 1.485 C: 18 28.225 2.042 0.707 0.851 1.000 0.765 CB 1.453 D: 14 27.304 2.238 0.552 0.857 1.000 1.000 CB 1.607 16 residues pruned to eliminate duplicates E: 14 28.043 2.228 0.623 0.840 1.000 0.923 CB 1.605 14 residues pruned to eliminate duplicates F: 32 29.050 2.182 0.601 0.551 0.968 0.484 CB 1.468 32 residues pruned to eliminate duplicates G: 17 13.545 2.024 0.504 0.460 0.750 0.500 CB 1.544 H: 16 21.438 2.152 0.337 0.843 0.933 0.867 CA 1.535 16 residues pruned to eliminate duplicates I: 17 29.599 2.137 0.477 0.937 1.000 0.875 CA 1.632 17 residues pruned to eliminate duplicates J: 15 23.901 2.175 0.511 0.845 0.929 0.857 CA 1.556 15 residues pruned to eliminate duplicates K: 32 23.041 2.001 0.553 0.450 0.935 0.516 CB 1.499 17 residues pruned to eliminate duplicates L: 34 30.733 2.143 0.598 0.580 1.000 0.667 CB 1.446 33 residues pruned to eliminate duplicates M: 17 20.355 2.035 0.623 0.670 0.938 0.625 CB 1.405 17 residues pruned to eliminate duplicates N: 37 25.287 2.076 0.563 0.496 0.944 0.528 CB 1.381 37 residues pruned to eliminate duplicates O: 29 29.245 2.002 0.718 0.658 0.964 0.679 CB 1.439 30 residues pruned to eliminate duplicates P: 17 30.505 2.051 0.729 0.903 1.000 0.875 CA 1.532 16 residues pruned to eliminate duplicates Q: 17 30.827 2.163 0.473 0.932 1.000 0.750 CA 1.689 17 residues pruned to eliminate duplicates R: 6 7.120 1.964 -0.014 0.646 1.000 0.800 CA 1.434 S: 74 37.167 2.035 0.574 0.573 0.918 0.616 CB 1.379 34 residues pruned to eliminate duplicates T: 19 28.791 1.989 0.754 0.889 1.000 0.833 CB 1.400 18 residues pruned to eliminate duplicates U: 6 11.107 2.116 0.235 0.772 1.000 1.000 CB 1.495 6 residues pruned to eliminate duplicates V: 6 9.877 2.109 0.088 0.721 1.000 1.000 CB 1.577 6 residues pruned to eliminate duplicates W: 31 18.346 1.920 0.447 0.455 0.900 0.633 CB 1.402 31 residues pruned to eliminate duplicates X: 15 24.154 2.079 0.748 0.862 1.000 0.786 CB 1.304 15 residues pruned to eliminate duplicates Y: 12 13.888 1.879 0.582 0.794 0.909 0.636 CA 1.198 12 residues pruned to eliminate duplicates Z: 15 22.584 2.184 0.446 0.834 0.929 0.857 CA 1.543 15 residues pruned to eliminate duplicates Z: 18 13.032 1.843 0.434 0.625 0.882 0.647 CA 1.205 18 residues pruned to eliminate duplicates Z: 21 14.050 2.035 0.469 0.357 0.850 0.450 CB 1.442 21 residues pruned to eliminate duplicates Z: 11 14.030 1.908 0.540 0.844 1.000 0.900 CA 1.123 11 residues pruned to eliminate duplicates Z: 9 4.169 1.849 0.374 0.320 0.625 0.375 CB 1.132 Z: 15 18.378 2.124 0.455 0.843 0.929 0.714 CB 1.274 15 residues pruned to eliminate duplicates Z: 7 12.532 2.016 0.213 0.802 1.000 0.833 CB 1.606 Z: 19 24.900 2.059 0.342 0.888 1.000 1.000 CB 1.530 19 residues pruned to eliminate duplicates Z: 36 28.329 2.078 0.622 0.565 0.943 0.686 CB 1.415 36 residues pruned to eliminate duplicates Z: 15 23.261 2.085 0.968 0.839 0.929 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 15 21.484 2.093 0.774 0.854 0.929 0.857 CB 1.230 15 residues pruned to eliminate duplicates Z: 19 29.390 1.981 0.747 0.880 1.000 0.778 CB 1.450 19 residues pruned to eliminate duplicates Z: 9 10.441 2.020 0.201 0.542 0.875 0.750 CA 1.668 9 residues pruned to eliminate duplicates Z: 17 20.220 1.934 0.501 0.839 1.000 0.750 CB 1.300 17 residues pruned to eliminate duplicates Z: 9 13.003 1.724 0.408 0.808 1.000 0.625 CA 1.448 Z: 12 11.085 1.838 0.432 0.464 0.909 0.455 CA 1.448 12 residues pruned to eliminate duplicates Z: 8 10.766 1.942 0.357 0.664 0.857 0.714 CB 1.548 8 residues pruned to eliminate duplicates Z: 7 18.837 1.904 0.778 0.802 1.000 1.000 O 1.745 Z: 15 21.624 2.038 0.623 0.860 1.000 0.786 CB 1.285 15 residues pruned to eliminate duplicates Z: 19 27.864 2.037 0.477 0.881 1.000 0.889 CA 1.581 19 residues pruned to eliminate duplicates Z: 10 9.330 1.890 0.696 0.651 0.778 0.778 CA 1.083 10 residues pruned to eliminate duplicates Z: 38 29.833 2.071 0.643 0.584 0.946 0.568 CB 1.406 37 residues pruned to eliminate duplicates Z: 14 19.338 2.093 0.394 0.898 1.000 0.846 CB 1.314 14 residues pruned to eliminate duplicates Z: 67 35.087 2.012 0.571 0.575 0.924 0.530 CB 1.376 68 residues pruned to eliminate duplicates Z: 10 13.554 1.636 0.576 0.813 1.000 0.778 C 1.335 9 residues pruned to eliminate duplicates Z: 6 5.959 1.669 0.456 0.603 0.800 0.600 N 1.243 Z: 15 25.106 2.064 0.796 0.854 1.000 0.857 CB 1.337 15 residues pruned to eliminate duplicates Z: 16 24.034 2.027 0.694 0.865 1.000 0.867 CB 1.325 16 residues pruned to eliminate duplicates Z: 14 23.370 2.196 0.756 0.880 0.923 0.769 CB 1.319 14 residues pruned to eliminate duplicates Z: 13 18.076 2.176 0.245 0.827 0.917 0.833 CB 1.582 13 residues pruned to eliminate duplicates Z: 17 27.364 2.165 0.322 0.915 1.000 0.938 CA 1.689 17 residues pruned to eliminate duplicates Z: 21 14.886 1.986 0.426 0.343 0.950 0.450 CB 1.468 21 residues pruned to eliminate duplicates Z: 10 11.981 1.635 0.500 0.794 0.889 0.556 CA 1.415 10 residues pruned to eliminate duplicates Z: 15 13.632 1.976 0.427 0.496 0.929 0.643 CB 1.397 15 residues pruned to eliminate duplicates Z: 29 19.566 1.970 0.589 0.561 0.857 0.679 CB 1.299 29 residues pruned to eliminate duplicates Z: 16 21.972 1.994 0.799 0.811 0.933 0.600 CB 1.293 16 residues pruned to eliminate duplicates Z: 17 28.205 2.137 0.373 0.912 1.000 0.812 CA 1.702 17 residues pruned to eliminate duplicates Z: 25 18.488 2.010 0.628 0.629 0.875 0.667 CB 1.168 25 residues pruned to eliminate duplicates Z: 7 4.477 1.924 0.209 0.404 0.833 0.333 CB 1.044 Z: 40 28.012 2.035 0.552 0.640 0.897 0.692 CB 1.388 40 residues pruned to eliminate duplicates Z: 30 18.887 1.914 0.599 0.479 0.897 0.724 CB 1.306 30 residues pruned to eliminate duplicates Z: 7 2.809 1.538 0.058 0.479 0.667 0.500 CB 1.079 Z: 35 30.076 2.153 0.574 0.552 0.971 0.588 CB 1.490 35 residues pruned to eliminate duplicates Z: 8 3.416 1.731 0.487 0.206 0.714 0.571 CB 0.994 Z: 12 14.376 1.842 0.618 0.837 0.909 0.545 CB 1.196 12 residues pruned to eliminate duplicates Z: 12 11.322 1.866 0.480 0.522 0.909 0.545 CA 1.331 12 residues pruned to eliminate duplicates Z: 16 31.348 2.138 0.680 0.930 1.000 0.867 CA 1.576 16 residues pruned to eliminate duplicates Z: 7 12.063 1.853 0.531 0.691 1.000 0.833 N 1.457 Z: 18 14.831 2.036 0.426 0.421 0.882 0.588 CB 1.524 18 residues pruned to eliminate duplicates Z: 7 2.103 1.490 0.222 0.377 0.833 0.667 CB 0.645 Z: 25 24.055 1.991 0.622 0.663 0.917 0.500 CB 1.427 25 residues pruned to eliminate duplicates Z: 14 7.385 1.533 0.321 0.387 0.923 0.462 O 1.235 14 residues pruned to eliminate duplicates Z: 8 14.570 1.749 0.583 0.859 1.000 0.857 CA 1.464 8 residues pruned to eliminate duplicates Z: 6 11.573 1.824 0.607 0.813 1.000 0.600 CA 1.344 6 residues pruned to eliminate duplicates Z: 6 10.163 1.885 0.291 0.791 1.000 0.600 CA 1.447 6 residues pruned to eliminate duplicates Z: 15 26.788 2.077 1.095 0.915 0.929 0.714 CB 1.253 15 residues pruned to eliminate duplicates Z: 15 33.804 2.217 0.735 0.919 1.000 0.857 CB 1.655 15 residues pruned to eliminate duplicates Z: 16 22.844 2.017 0.540 0.814 1.000 0.733 CB 1.445 15 residues pruned to eliminate duplicates Z: 51 28.291 2.077 0.436 0.468 0.960 0.680 CB 1.443 51 residues pruned to eliminate duplicates Z: 21 17.195 1.979 0.411 0.392 1.000 0.550 CB 1.543 21 residues pruned to eliminate duplicates Z: 34 15.868 1.879 0.483 0.429 0.758 0.485 CB 1.409 34 residues pruned to eliminate duplicates Z: 8 11.881 1.673 0.618 0.881 1.000 1.000 CA 1.201 8 residues pruned to eliminate duplicates Z: 11 10.047 1.905 0.980 0.546 0.800 0.600 CB 1.007 11 residues pruned to eliminate duplicates Z: 17 29.673 2.052 0.625 0.922 1.000 0.938 CA 1.565 17 residues pruned to eliminate duplicates Z: 17 19.548 1.989 0.370 0.850 1.000 0.938 CA 1.328 17 residues pruned to eliminate duplicates Z: 51 30.486 2.079 0.518 0.477 0.960 0.680 CB 1.456 51 residues pruned to eliminate duplicates Z: 13 13.925 2.016 0.332 0.497 1.000 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 11 7.024 1.774 0.310 0.692 0.700 0.500 CB 1.146 11 residues pruned to eliminate duplicates Z: 12 7.598 1.836 0.363 0.331 0.818 0.727 CB 1.348 12 residues pruned to eliminate duplicates Z: 7 2.189 1.502 0.733 0.347 0.833 0.333 CB 0.487 Z: 35 28.529 2.148 0.574 0.541 0.941 0.588 CB 1.477 35 residues pruned to eliminate duplicates Z: 7 16.917 1.958 1.087 0.571 1.000 0.667 CA 1.578 7 residues pruned to eliminate duplicates Z: 9 7.403 1.594 0.169 0.823 0.875 0.625 CA 1.213 8 residues pruned to eliminate duplicates Z: 6 2.916 1.471 0.507 0.314 0.800 0.600 CB 0.903 Z: 17 16.156 1.978 0.595 0.485 1.000 0.562 CB 1.300 17 residues pruned to eliminate duplicates Z: 6 5.295 1.232 0.698 0.826 1.000 0.600 CA 0.854 Z: 11 13.040 1.815 0.852 0.774 0.900 0.800 CA 1.070 11 residues pruned to eliminate duplicates Z: 41 24.421 1.902 0.631 0.481 0.875 0.700 CB 1.450 41 residues pruned to eliminate duplicates Z: 6 4.567 1.573 0.445 0.655 1.000 0.600 CB 0.777 Z: 14 15.024 1.862 0.811 0.770 0.846 0.615 CB 1.149 14 residues pruned to eliminate duplicates Z: 14 19.721 2.184 0.517 0.840 0.923 0.846 CB 1.334 14 residues pruned to eliminate duplicates Z: 37 31.128 2.066 0.733 0.612 0.917 0.667 CB 1.421 37 residues pruned to eliminate duplicates Z: 10 10.366 1.619 0.487 0.836 0.889 0.667 N 1.209 10 residues pruned to eliminate duplicates 6 -0.117 1.521 0.215 0.347 0.600 0.600 CB-0.055 ? Z: 16 24.927 1.945 0.894 0.925 1.000 0.933 CB 1.226 16 residues pruned to eliminate duplicates Z: 43 22.151 1.867 0.577 0.457 0.881 0.476 CB 1.377 43 residues pruned to eliminate duplicates Z: 15 14.832 1.973 0.569 0.509 0.857 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 8 6.419 1.499 0.693 0.488 1.000 0.429 CB 0.968 Z: 16 10.189 1.917 0.354 0.297 0.933 0.600 CB 1.363 16 residues pruned to eliminate duplicates Z: 8 5.104 1.599 0.501 0.362 0.714 0.571 CA 1.305 8 residues pruned to eliminate duplicates Z: 14 26.848 2.089 0.949 0.902 1.000 0.769 CB 1.305 14 residues pruned to eliminate duplicates Z: 18 36.525 2.016 1.095 0.904 1.000 0.647 CB 1.494 18 residues pruned to eliminate duplicates Z: 13 3.342 1.328 0.338 0.307 0.667 0.417 CA 1.010 13 residues pruned to eliminate duplicates Z: 7 10.707 1.881 0.393 0.702 1.000 0.833 CA 1.388 8 residues pruned to eliminate duplicates Z: 6 2.354 1.359 0.175 0.295 1.000 0.600 CB 0.829 Z: 14 8.037 1.588 0.520 0.436 0.923 0.385 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 2.155 1.546 -0.027 0.435 0.800 0.800 CB 0.857 Z: 11 20.567 2.160 0.603 0.707 1.000 0.700 CB 1.557 11 residues pruned to eliminate duplicates Z: 14 5.999 1.752 0.428 0.256 0.769 0.538 CB 1.144 14 residues pruned to eliminate duplicates Z: 11 8.205 1.759 0.503 0.475 0.800 0.500 CA 1.258 Z: 12 4.451 1.586 0.137 0.297 0.727 0.636 CB 1.284 11 residues pruned to eliminate duplicates Z: 10 10.438 1.882 0.473 0.596 0.889 0.667 N 1.289 10 residues pruned to eliminate duplicates Z: 10 15.788 2.013 0.600 0.782 1.000 0.778 CA 1.274 10 residues pruned to eliminate duplicates Z: 13 9.419 1.979 0.249 0.387 0.917 0.750 CB 1.352 13 residues pruned to eliminate duplicates 8 1.861 1.386 0.477 0.235 0.429 0.429 O 1.090 ? Z: 9 16.174 1.652 0.752 0.858 1.000 0.750 C 1.455 9 residues pruned to eliminate duplicates Z: 60 27.761 1.990 0.557 0.543 0.864 0.644 CB 1.295 60 residues pruned to eliminate duplicates Z: 17 13.299 1.906 0.511 0.497 0.875 0.688 CB 1.323 17 residues pruned to eliminate duplicates Z: 34 25.604 2.066 0.605 0.504 0.879 0.515 CB 1.523 34 residues pruned to eliminate duplicates Z: 36 28.990 2.126 0.534 0.600 0.943 0.629 CB 1.449 36 residues pruned to eliminate duplicates Z: 6 5.376 1.373 0.345 0.648 1.000 0.600 CB 1.133 Z: 8 7.692 1.578 0.382 0.685 0.857 0.857 N 1.312 8 residues pruned to eliminate duplicates 8 1.791 1.365 0.630 0.071 0.857 0.286 C 0.621 ? Z: 6 3.048 1.608 0.201 0.627 1.000 0.800 N 0.627 Z: 9 11.122 2.006 0.340 0.801 1.000 0.875 CA 1.124 9 residues pruned to eliminate duplicates Z: 17 11.639 1.798 0.535 0.466 0.812 0.500 N 1.343 17 residues pruned to eliminate duplicates Z: 12 3.292 1.668 0.236 0.151 0.636 0.273 CB 1.162 Z: 17 12.255 1.722 0.527 0.502 0.938 0.562 CB 1.241 17 residues pruned to eliminate duplicates Z: 8 2.674 1.814 0.063 0.515 0.714 0.714 CB 0.723 8 residues pruned to eliminate duplicates Z: 6 2.827 1.222 0.243 0.725 1.000 0.600 O 0.679 Z: 18 12.301 1.602 0.588 0.578 0.824 0.706 CA 1.321 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 12.509 1.996 0.303 0.611 1.000 0.714 CA 1.636 8 residues pruned to eliminate duplicates Z: 7 4.000 1.393 0.449 0.450 1.000 0.667 N 0.852 7 residues pruned to eliminate duplicates Z: 9 11.943 1.812 0.455 0.662 1.000 0.875 CA 1.378 8 residues pruned to eliminate duplicates Z: 10 14.400 1.682 0.682 0.884 1.000 0.444 N 1.226 10 residues pruned to eliminate duplicates Z: 12 11.797 1.592 0.513 0.636 0.909 0.364 O 1.429 12 residues pruned to eliminate duplicates Z: 10 13.746 1.731 0.695 0.688 0.889 0.667 N 1.479 10 residues pruned to eliminate duplicates Z: 9 10.114 1.705 0.652 0.723 0.750 0.625 N 1.384 9 residues pruned to eliminate duplicates Z: 11 10.051 1.540 0.914 0.714 0.800 0.400 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 10.627 1.662 0.484 0.670 0.909 0.455 N 1.222 12 residues pruned to eliminate duplicates Z: 16 10.689 1.605 0.608 0.553 0.867 0.600 CB 1.172 16 residues pruned to eliminate duplicates Z: 12 12.559 1.682 0.508 0.662 0.909 0.364 CB 1.413 12 residues pruned to eliminate duplicates Z: 35 27.172 2.148 0.513 0.515 0.941 0.618 CB 1.501 35 residues pruned to eliminate duplicates Z: 34 29.062 2.164 0.606 0.535 0.970 0.667 CB 1.450 34 residues pruned to eliminate duplicates Z: 35 26.562 2.154 0.526 0.528 0.941 0.588 CB 1.433 35 residues pruned to eliminate duplicates Z: 34 31.767 2.177 0.629 0.559 0.970 0.606 CB 1.519 34 residues pruned to eliminate duplicates Z: 35 27.660 2.148 0.556 0.570 0.912 0.618 CB 1.455 35 residues pruned to eliminate duplicates Z: 36 25.763 2.134 0.529 0.545 0.886 0.543 CB 1.441 36 residues pruned to eliminate duplicates Z: 36 26.819 2.113 0.585 0.512 0.914 0.629 CB 1.462 36 residues pruned to eliminate duplicates Z: 34 31.516 2.178 0.623 0.553 0.970 0.606 CB 1.520 34 residues pruned to eliminate duplicates Z: 34 28.888 2.173 0.580 0.532 0.939 0.667 CB 1.511 34 residues pruned to eliminate duplicates Z: 32 32.263 2.188 0.662 0.613 0.968 0.677 CB 1.479 32 residues pruned to eliminate duplicates Z: 34 31.464 2.168 0.709 0.529 0.970 0.667 CB 1.482 34 residues pruned to eliminate duplicates Z: 34 26.246 2.148 0.545 0.515 0.909 0.667 CB 1.492 34 residues pruned to eliminate duplicates Z: 45 25.919 2.133 0.407 0.493 0.932 0.636 CB 1.407 45 residues pruned to eliminate duplicates Z: 35 30.178 2.151 0.594 0.546 0.971 0.676 CB 1.486 35 residues pruned to eliminate duplicates Z: 6 4.889 1.711 0.453 0.345 1.000 0.600 CA 1.041 6 residues pruned to eliminate duplicates Z: 36 28.915 2.134 0.595 0.555 0.943 0.571 CB 1.444 36 residues pruned to eliminate duplicates Z: 37 27.247 2.114 0.576 0.502 0.944 0.611 CB 1.441 37 residues pruned to eliminate duplicates Z: 34 27.005 2.159 0.544 0.519 0.939 0.606 CB 1.473 34 residues pruned to eliminate duplicates Z: 34 31.090 2.177 0.581 0.575 0.970 0.636 CB 1.508 34 residues pruned to eliminate duplicates Z: 36 28.123 2.082 0.581 0.523 0.971 0.514 CB 1.453 36 residues pruned to eliminate duplicates Z: 35 29.798 2.165 0.566 0.555 0.971 0.618 CB 1.471 35 residues pruned to eliminate duplicates Z: 33 30.257 2.184 0.619 0.573 0.938 0.688 CB 1.504 33 residues pruned to eliminate duplicates Z: 35 29.107 2.144 0.570 0.548 0.941 0.588 CB 1.503 35 residues pruned to eliminate duplicates Z: 34 31.668 2.179 0.553 0.572 1.000 0.697 CB 1.519 34 residues pruned to eliminate duplicates Z: 35 29.896 2.145 0.573 0.547 0.971 0.529 CB 1.495 35 residues pruned to eliminate duplicates Z: 34 31.080 2.176 0.548 0.565 0.970 0.606 CB 1.555 34 residues pruned to eliminate duplicates Z: 62 33.878 2.037 0.503 0.491 0.951 0.590 CB 1.502 62 residues pruned to eliminate duplicates Z: 34 29.208 2.162 0.518 0.582 0.939 0.606 CB 1.523 34 residues pruned to eliminate duplicates Z: 65 32.860 2.060 0.577 0.486 0.875 0.625 CB 1.465 65 residues pruned to eliminate duplicates Z: 41 22.389 2.067 0.379 0.448 0.925 0.525 CB 1.416 41 residues pruned to eliminate duplicates Z: 35 25.848 2.148 0.387 0.511 0.971 0.647 CB 1.516 35 residues pruned to eliminate duplicates Z: 35 28.574 2.151 0.479 0.498 1.000 0.618 CB 1.544 35 residues pruned to eliminate duplicates Z: 21 14.844 2.115 0.317 0.421 0.850 0.600 CB 1.522 21 residues pruned to eliminate duplicates Z: 13 14.854 1.916 0.781 0.393 0.917 0.667 CA 1.535 13 residues pruned to eliminate duplicates Z: 7 2.162 1.779 0.274 0.144 0.500 0.167 CB 1.209 7 residues pruned to eliminate duplicates Z: 74 31.009 2.023 0.553 0.484 0.863 0.548 CB 1.360 74 residues pruned to eliminate duplicates Z: 61 32.783 2.066 0.546 0.453 0.917 0.583 CB 1.517 61 residues pruned to eliminate duplicates Z: 29 20.391 1.975 0.686 0.540 0.857 0.536 CB 1.298 29 residues pruned to eliminate duplicates Z: 64 37.060 2.076 0.581 0.534 0.952 0.603 CB 1.444 64 residues pruned to eliminate duplicates Z: 58 32.389 2.050 0.567 0.457 0.947 0.579 CB 1.473 58 residues pruned to eliminate duplicates Z: 29 26.308 2.023 0.696 0.546 0.964 0.571 CB 1.436 29 residues pruned to eliminate duplicates Z: 15 14.137 1.989 0.566 0.455 0.857 0.571 N 1.483 15 residues pruned to eliminate duplicates Z: 60 27.372 2.053 0.379 0.426 0.915 0.644 CB 1.484 60 residues pruned to eliminate duplicates Z: 27 18.358 1.956 0.535 0.474 0.885 0.577 CB 1.393 27 residues pruned to eliminate duplicates Z: 52 28.326 1.975 0.662 0.520 0.863 0.549 CB 1.373 52 residues pruned to eliminate duplicates Z: 18 15.898 1.892 0.580 0.393 1.000 0.765 CB 1.445 18 residues pruned to eliminate duplicates Z: 60 28.275 2.045 0.515 0.430 0.898 0.525 CB 1.422 60 residues pruned to eliminate duplicates Z: 26 16.641 1.968 0.561 0.441 0.840 0.640 CB 1.371 26 residues pruned to eliminate duplicates Z: 61 32.684 2.104 0.564 0.493 0.883 0.583 CB 1.462 61 residues pruned to eliminate duplicates Z: 30 22.099 1.972 0.636 0.566 0.897 0.690 CB 1.330 30 residues pruned to eliminate duplicates Z: 31 20.070 1.935 0.651 0.504 0.900 0.500 CB 1.269 31 residues pruned to eliminate duplicates Z: 38 18.320 1.960 0.553 0.428 0.838 0.541 CB 1.273 38 residues pruned to eliminate duplicates Z: 29 19.609 1.939 0.538 0.523 0.893 0.607 CB 1.361 29 residues pruned to eliminate duplicates Z: 27 21.349 1.889 0.749 0.556 0.885 0.462 CB 1.357 27 residues pruned to eliminate duplicates Z: 31 18.816 1.939 0.450 0.543 0.900 0.600 CB 1.302 31 residues pruned to eliminate duplicates Z: 16 15.486 1.874 0.455 0.728 0.933 0.667 CB 1.279 16 residues pruned to eliminate duplicates Z: 31 23.761 1.970 0.645 0.549 0.933 0.667 CB 1.367 31 residues pruned to eliminate duplicates Z: 44 24.044 2.039 0.268 0.511 0.930 0.698 CB 1.508 44 residues pruned to eliminate duplicates Z: 16 16.867 1.825 0.576 0.714 0.933 0.667 CA 1.336 16 residues pruned to eliminate duplicates Z: 17 19.274 1.879 0.596 0.730 0.938 0.812 CB 1.393 17 residues pruned to eliminate duplicates Z: 14 20.579 2.027 0.501 0.802 1.000 0.846 CB 1.441 14 residues pruned to eliminate duplicates Z: 25 22.566 2.026 0.806 0.621 0.792 0.583 CB 1.418 25 residues pruned to eliminate duplicates Z: 72 41.664 2.074 0.514 0.644 0.944 0.676 CB 1.458 72 residues pruned to eliminate duplicates Z: 24 22.987 2.016 0.712 0.648 0.870 0.609 CB 1.392 24 residues pruned to eliminate duplicates Z: 26 20.093 1.921 0.570 0.589 0.880 0.600 CA 1.389 26 residues pruned to eliminate duplicates Z: 23 22.747 1.976 0.664 0.664 0.909 0.818 CA 1.393 23 residues pruned to eliminate duplicates Z: 76 31.527 1.987 0.532 0.511 0.867 0.640 CB 1.364 76 residues pruned to eliminate duplicates Z: 42 31.288 1.998 0.706 0.664 0.902 0.683 CB 1.365 42 residues pruned to eliminate duplicates Z: 28 21.893 1.897 0.805 0.534 0.889 0.630 CB 1.338 28 residues pruned to eliminate duplicates Z: 39 26.026 2.009 0.660 0.489 0.868 0.605 CB 1.474 39 residues pruned to eliminate duplicates Z: 25 32.090 2.088 0.810 0.703 0.958 0.625 CB 1.504 25 residues pruned to eliminate duplicates Z: 31 22.833 2.019 0.566 0.553 0.867 0.567 CB 1.444 42 residues pruned to eliminate duplicates Z: 19 18.784 2.029 0.665 0.632 0.944 0.556 CB 1.226 19 residues pruned to eliminate duplicates Z: 20 22.887 2.134 0.707 0.683 0.895 0.632 CB 1.362 20 residues pruned to eliminate duplicates Z: 39 31.173 2.056 0.697 0.661 0.868 0.684 CB 1.438 39 residues pruned to eliminate duplicates Z: 20 22.721 2.117 0.600 0.683 0.947 0.684 CB 1.373 20 residues pruned to eliminate duplicates Z: 54 30.779 2.018 0.617 0.545 0.887 0.566 CB 1.398 54 residues pruned to eliminate duplicates Z: 22 23.187 2.093 0.733 0.636 0.905 0.619 CB 1.357 22 residues pruned to eliminate duplicates Z: 52 31.727 2.019 0.622 0.568 0.941 0.745 CB 1.350 52 residues pruned to eliminate duplicates Z: 29 22.470 1.975 0.673 0.604 0.929 0.536 CB 1.253 29 residues pruned to eliminate duplicates Z: 21 24.362 2.068 0.801 0.715 0.950 0.700 CB 1.267 21 residues pruned to eliminate duplicates Z: 39 32.533 2.048 0.723 0.661 0.895 0.632 CB 1.439 39 residues pruned to eliminate duplicates Z: 35 23.188 2.034 0.543 0.533 0.912 0.588 CB 1.346 35 residues pruned to eliminate duplicates Z: 26 25.666 2.055 0.727 0.630 0.880 0.720 CB 1.455 26 residues pruned to eliminate duplicates Z: 32 24.027 2.034 0.618 0.517 0.839 0.613 CB 1.536 32 residues pruned to eliminate duplicates Z: 54 36.520 2.111 0.553 0.633 0.943 0.642 CB 1.431 54 residues pruned to eliminate duplicates Z: 27 20.446 2.013 0.718 0.585 0.808 0.346 CB 1.323 27 residues pruned to eliminate duplicates Z: 29 23.564 1.940 0.850 0.544 0.857 0.464 CB 1.387 29 residues pruned to eliminate duplicates Z: 50 30.471 2.096 0.472 0.634 0.939 0.551 CB 1.326 50 residues pruned to eliminate duplicates Z: 73 42.106 2.063 0.678 0.614 0.889 0.611 CB 1.447 73 residues pruned to eliminate duplicates Z: 28 24.189 2.021 0.700 0.587 0.889 0.556 CB 1.402 28 residues pruned to eliminate duplicates Z: 88 42.953 2.086 0.566 0.560 0.908 0.678 CB 1.464 88 residues pruned to eliminate duplicates Z: 75 42.016 2.066 0.613 0.607 0.919 0.581 CB 1.440 77 residues pruned to eliminate duplicates Z: 6 5.508 1.881 0.014 0.383 1.000 0.200 CA 1.462 6 residues pruned to eliminate duplicates Z: 40 23.006 2.104 0.447 0.499 0.872 0.564 CB 1.389 40 residues pruned to eliminate duplicates Z: 57 31.553 2.071 0.564 0.567 0.893 0.625 CB 1.366 57 residues pruned to eliminate duplicates Z: 53 40.882 2.144 0.642 0.634 0.962 0.635 CB 1.477 53 residues pruned to eliminate duplicates Z: 8 4.637 1.650 0.570 0.484 1.000 0.429 CB 0.688 8 residues pruned to eliminate duplicates Z: 89 45.361 2.037 0.690 0.595 0.886 0.682 CB 1.448 89 residues pruned to eliminate duplicates Z: 54 38.465 2.121 0.659 0.649 0.925 0.642 CB 1.414 54 residues pruned to eliminate duplicates Z: 27 22.937 2.163 0.445 0.636 0.923 0.808 CB 1.372 27 residues pruned to eliminate duplicates Z: 20 25.142 2.181 0.441 0.765 0.947 0.842 CB 1.531 20 residues pruned to eliminate duplicates Z: 54 33.700 2.136 0.468 0.600 0.962 0.679 CB 1.394 54 residues pruned to eliminate duplicates Z: 56 38.813 2.096 0.633 0.606 0.945 0.745 CB 1.462 56 residues pruned to eliminate duplicates Z: 17 35.355 2.181 0.796 0.889 1.000 0.938 CB 1.625 16 residues pruned to eliminate duplicates Z: 18 31.601 2.050 0.708 0.924 1.000 0.824 CB 1.537 18 residues pruned to eliminate duplicates Z: 17 31.547 2.202 0.625 0.866 1.000 0.625 CA 1.614 17 residues pruned to eliminate duplicates Z: 17 35.652 2.189 0.745 0.936 1.000 0.750 CB 1.625 17 residues pruned to eliminate duplicates Z: 17 36.914 2.156 0.765 0.941 1.000 0.875 CA 1.683 17 residues pruned to eliminate duplicates Z: 17 35.345 2.179 0.809 0.869 1.000 0.875 CA 1.638 17 residues pruned to eliminate duplicates Z: 17 36.140 2.174 0.722 0.933 1.000 0.812 CB 1.684 17 residues pruned to eliminate duplicates Z: 18 31.782 2.079 0.858 0.822 0.941 0.765 CB 1.603 18 residues pruned to eliminate duplicates Z: 17 28.406 2.192 0.705 0.874 0.938 0.812 CB 1.476 17 residues pruned to eliminate duplicates Z: 17 33.143 2.191 0.631 0.877 1.000 0.875 CB 1.684 17 residues pruned to eliminate duplicates Z: 19 24.572 2.034 0.745 0.775 0.889 0.667 CB 1.440 19 residues pruned to eliminate duplicates Z: 30 21.900 2.060 0.554 0.534 0.897 0.586 CB 1.370 30 residues pruned to eliminate duplicates Z: 17 40.111 2.172 0.943 0.936 1.000 0.938 CB 1.655 17 residues pruned to eliminate duplicates Z: 17 34.072 2.067 0.885 0.931 1.000 0.812 CB 1.528 17 residues pruned to eliminate duplicates Z: 34 22.262 1.922 0.554 0.481 0.909 0.545 CA 1.455 34 residues pruned to eliminate duplicates Z: 12 14.234 2.067 0.372 0.368 1.000 0.545 CA 1.744 12 residues pruned to eliminate duplicates Z: 6 3.754 1.417 0.623 0.341 1.000 0.800 CA 0.867 6 residues pruned to eliminate duplicates Z: 21 20.044 2.048 0.513 0.447 1.000 0.500 CB 1.528 21 residues pruned to eliminate duplicates Z: 22 15.355 1.991 0.526 0.335 0.905 0.476 CB 1.460 22 residues pruned to eliminate duplicates Z: 33 19.421 1.960 0.608 0.443 0.844 0.469 CB 1.369 33 residues pruned to eliminate duplicates Z: 33 20.772 1.957 0.568 0.444 0.875 0.562 CB 1.448 33 residues pruned to eliminate duplicates Z: 32 23.783 2.021 0.540 0.460 0.935 0.516 CB 1.528 32 residues pruned to eliminate duplicates Z: 6 4.977 1.861 0.552 0.458 0.800 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 21 15.695 2.073 0.369 0.367 0.950 0.500 CB 1.501 21 residues pruned to eliminate duplicates Z: 35 19.644 1.910 0.553 0.441 0.882 0.471 CB 1.368 35 residues pruned to eliminate duplicates Z: 32 20.028 1.992 0.571 0.421 0.871 0.645 CB 1.432 32 residues pruned to eliminate duplicates Z: 6 2.861 1.597 0.521 0.499 0.800 0.600 CB 0.660 6 residues pruned to eliminate duplicates Z: 32 22.550 2.007 0.586 0.424 0.935 0.452 CB 1.472 32 residues pruned to eliminate duplicates Z: 33 21.566 1.938 0.588 0.433 0.906 0.406 CB 1.465 33 residues pruned to eliminate duplicates Z: 13 10.543 1.757 0.831 0.486 0.833 0.500 CB 1.151 13 residues pruned to eliminate duplicates Z: 11 16.242 1.985 0.840 0.617 0.900 0.600 CB 1.399 11 residues pruned to eliminate duplicates Z: 10 16.787 2.056 0.770 0.717 0.889 0.667 CB 1.421 10 residues pruned to eliminate duplicates Z: 12 14.698 1.870 0.685 0.646 0.909 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 12 14.192 1.864 0.661 0.617 0.909 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 14 11.185 1.769 0.627 0.550 0.846 0.538 CB 1.214 14 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 122 D: 43 CC for partial structure against native data = 33.52 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.525, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.607, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.726, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.733, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.733, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.735, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.734, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.734, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.733, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1208 peaks > 0.5 sigma used to seed fragment search Space for about 374 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 59 39.052 1.998 0.763 0.623 0.948 0.655 CB 1.367 B: 13 21.769 2.251 0.536 0.806 0.917 0.750 CB 1.519 C: 34 28.688 2.141 0.653 0.546 0.970 0.606 CB 1.392 13 residues pruned to eliminate duplicates D: 33 29.224 2.148 0.576 0.590 0.938 0.719 CB 1.493 30 residues pruned to eliminate duplicates E: 14 19.033 2.166 0.536 0.804 0.923 0.769 CB 1.318 14 residues pruned to eliminate duplicates F: 17 31.571 2.189 0.522 0.933 1.000 0.875 CA 1.653 G: 18 30.410 2.084 0.746 0.896 1.000 0.765 CB 1.452 18 residues pruned to eliminate duplicates H: 7 6.312 1.718 0.225 0.549 0.833 0.500 CA 1.401 I: 12 13.860 2.088 0.486 0.476 0.909 0.636 CB 1.517 13 residues pruned to eliminate duplicates J: 8 4.856 1.786 0.481 0.265 0.714 0.429 CB 1.270 8 residues pruned to eliminate duplicates K: 15 9.666 1.962 0.399 0.376 0.786 0.429 CB 1.367 15 residues pruned to eliminate duplicates L: 17 23.423 2.151 0.245 0.879 1.000 0.875 CA 1.586 17 residues pruned to eliminate duplicates M: 13 16.632 1.876 0.749 0.788 0.917 0.667 CA 1.239 13 residues pruned to eliminate duplicates N: 9 5.861 1.752 0.373 0.252 0.750 0.625 O 1.527 O: 14 28.981 2.206 0.751 0.821 1.000 0.846 CB 1.574 14 residues pruned to eliminate duplicates P: 17 31.865 2.185 0.563 0.934 1.000 0.875 CA 1.626 17 residues pruned to eliminate duplicates Q: 15 27.354 2.139 0.753 0.804 1.000 0.714 CA 1.495 17 residues pruned to eliminate duplicates R: 15 26.734 2.165 0.625 0.854 1.000 0.857 CA 1.500 16 residues pruned to eliminate duplicates S: 31 22.662 2.043 0.452 0.549 0.933 0.633 CB 1.425 31 residues pruned to eliminate duplicates T: 17 27.451 2.150 0.406 0.916 1.000 0.875 CA 1.603 17 residues pruned to eliminate duplicates U: 15 31.897 2.213 0.852 0.915 1.000 0.786 CB 1.469 15 residues pruned to eliminate duplicates V: 15 21.382 2.135 0.381 0.835 1.000 0.857 CA 1.451 15 residues pruned to eliminate duplicates W: 8 14.599 2.010 0.555 0.653 1.000 0.429 CA 1.532 X: 18 24.434 1.960 0.849 0.788 1.000 0.647 CB 1.270 18 residues pruned to eliminate duplicates Y: 19 18.635 2.159 0.446 0.495 0.889 0.611 CB 1.591 19 residues pruned to eliminate duplicates Z: 16 27.959 2.161 0.558 0.931 0.933 0.867 CB 1.605 16 residues pruned to eliminate duplicates Z: 24 20.610 2.133 0.489 0.393 0.957 0.522 CB 1.584 24 residues pruned to eliminate duplicates Z: 13 16.827 1.866 0.757 0.813 1.000 0.750 CA 1.128 13 residues pruned to eliminate duplicates Z: 20 21.012 2.112 0.512 0.420 1.000 0.579 CB 1.641 Z: 18 32.988 2.076 0.737 0.919 1.000 0.647 CB 1.564 17 residues pruned to eliminate duplicates Z: 7 16.314 2.054 0.493 0.763 1.000 0.833 CB 1.720 8 residues pruned to eliminate duplicates Z: 13 14.628 1.843 0.595 0.743 0.917 0.750 CA 1.260 13 residues pruned to eliminate duplicates Z: 38 25.585 2.059 0.509 0.524 0.946 0.622 CB 1.397 38 residues pruned to eliminate duplicates Z: 6 6.115 1.740 0.102 0.535 1.000 0.600 O 1.379 Z: 18 21.674 2.063 0.313 0.887 0.941 0.765 CA 1.487 18 residues pruned to eliminate duplicates Z: 62 30.978 2.104 0.504 0.455 0.902 0.623 CB 1.455 66 residues pruned to eliminate duplicates Z: 22 18.270 2.000 0.596 0.424 0.905 0.524 CB 1.494 21 residues pruned to eliminate duplicates Z: 17 36.703 2.192 0.789 0.932 1.000 0.812 CB 1.634 18 residues pruned to eliminate duplicates Z: 10 7.712 1.910 0.348 0.697 0.778 0.667 CA 1.072 Z: 6 2.943 1.567 0.105 0.467 0.800 0.600 O 0.982 Z: 24 10.465 1.763 0.484 0.519 0.783 0.435 CB 1.046 24 residues pruned to eliminate duplicates Z: 34 27.714 2.025 0.712 0.611 0.939 0.424 CB 1.333 26 residues pruned to eliminate duplicates Z: 6 8.520 1.966 0.529 0.541 0.800 0.600 CB 1.523 Z: 10 12.493 1.614 0.415 0.793 1.000 0.667 C 1.410 Z: 32 25.217 2.187 0.408 0.527 0.935 0.613 CB 1.530 32 residues pruned to eliminate duplicates Z: 7 4.650 1.845 0.361 0.343 0.667 0.333 CB 1.345 7 residues pruned to eliminate duplicates Z: 18 23.549 1.988 0.679 0.862 0.941 0.824 CB 1.335 18 residues pruned to eliminate duplicates Z: 34 31.067 2.162 0.628 0.576 0.939 0.697 CB 1.521 34 residues pruned to eliminate duplicates Z: 12 11.471 1.828 0.413 0.847 0.909 0.818 CA 1.093 12 residues pruned to eliminate duplicates Z: 15 22.972 2.151 0.540 0.821 0.929 0.786 CB 1.511 15 residues pruned to eliminate duplicates Z: 17 19.744 1.963 0.733 0.815 0.938 0.688 CB 1.176 17 residues pruned to eliminate duplicates Z: 6 7.409 2.165 0.370 0.442 0.800 0.400 CB 1.482 6 residues pruned to eliminate duplicates Z: 18 24.527 2.016 0.790 0.878 0.941 0.765 CB 1.271 18 residues pruned to eliminate duplicates Z: 17 39.417 2.202 0.822 0.940 1.000 0.812 CB 1.706 17 residues pruned to eliminate duplicates Z: 40 26.992 2.061 0.547 0.529 0.897 0.667 CB 1.469 40 residues pruned to eliminate duplicates Z: 7 6.019 1.776 -0.101 0.696 1.000 0.500 CB 1.286 Z: 11 13.606 1.997 0.321 0.494 1.000 0.500 CA 1.641 11 residues pruned to eliminate duplicates Z: 9 7.872 1.842 0.304 0.489 0.875 0.625 CA 1.339 6 residues pruned to eliminate duplicates Z: 17 23.582 1.988 0.811 0.842 0.938 0.750 CB 1.302 17 residues pruned to eliminate duplicates Z: 15 22.410 2.039 0.687 0.900 1.000 0.929 CB 1.244 15 residues pruned to eliminate duplicates Z: 22 18.045 1.969 0.589 0.430 0.905 0.619 CB 1.495 22 residues pruned to eliminate duplicates Z: 15 19.886 2.157 0.375 0.825 0.929 0.714 CA 1.457 15 residues pruned to eliminate duplicates Z: 33 24.793 1.981 0.647 0.556 0.938 0.719 CB 1.356 33 residues pruned to eliminate duplicates Z: 7 3.192 1.569 0.342 0.319 0.667 0.500 CB 1.134 Z: 14 19.007 2.162 0.245 0.847 1.000 0.846 CB 1.454 14 residues pruned to eliminate duplicates Z: 9 11.109 1.689 0.344 0.831 0.875 0.500 O 1.485 9 residues pruned to eliminate duplicates Z: 47 31.765 2.051 0.699 0.592 0.891 0.457 CB 1.381 47 residues pruned to eliminate duplicates Z: 17 20.468 1.983 0.792 0.827 0.938 0.625 CB 1.158 17 residues pruned to eliminate duplicates Z: 18 29.405 2.068 0.681 0.885 1.000 0.882 CA 1.481 18 residues pruned to eliminate duplicates Z: 17 24.724 2.009 0.816 0.843 0.938 0.750 CB 1.345 17 residues pruned to eliminate duplicates Z: 12 23.015 2.191 0.564 0.856 1.000 0.636 CB 1.493 12 residues pruned to eliminate duplicates 6 1.994 1.449 0.662 0.290 0.600 0.400 O 0.781 ? Z: 17 34.734 2.193 0.782 0.933 0.938 0.812 CB 1.654 17 residues pruned to eliminate duplicates Z: 8 11.175 1.741 0.220 0.843 1.000 0.714 CA 1.481 8 residues pruned to eliminate duplicates Z: 8 8.388 1.514 0.514 0.742 0.857 0.571 C 1.299 8 residues pruned to eliminate duplicates Z: 26 21.502 2.010 0.581 0.612 0.880 0.720 CB 1.383 26 residues pruned to eliminate duplicates Z: 10 12.290 1.675 0.590 0.736 0.889 0.556 N 1.400 10 residues pruned to eliminate duplicates Z: 17 22.462 1.978 0.711 0.863 1.000 0.688 CB 1.217 17 residues pruned to eliminate duplicates Z: 86 37.026 2.078 0.517 0.521 0.847 0.588 CB 1.473 86 residues pruned to eliminate duplicates Z: 36 29.330 2.125 0.466 0.610 0.943 0.657 CB 1.521 33 residues pruned to eliminate duplicates Z: 8 13.024 1.776 0.468 0.822 1.000 0.714 CA 1.428 8 residues pruned to eliminate duplicates Z: 13 19.324 2.179 0.469 0.858 0.917 0.750 CB 1.400 13 residues pruned to eliminate duplicates Z: 58 33.650 2.035 0.607 0.571 0.930 0.684 CB 1.369 58 residues pruned to eliminate duplicates Z: 23 16.292 1.957 0.429 0.442 0.864 0.591 CB 1.527 23 residues pruned to eliminate duplicates Z: 18 27.820 2.026 0.530 0.908 1.000 0.824 CB 1.545 18 residues pruned to eliminate duplicates 6 1.650 1.222 0.527 0.343 0.800 0.400 CB 0.586 ? Z: 9 12.393 1.895 0.515 0.602 1.000 0.625 CA 1.386 9 residues pruned to eliminate duplicates Z: 18 28.902 2.023 0.774 0.899 1.000 0.706 CB 1.396 18 residues pruned to eliminate duplicates Z: 9 4.329 1.410 -0.079 0.517 1.000 0.625 N 1.159 9 residues pruned to eliminate duplicates Z: 6 7.514 1.674 0.552 0.519 1.000 0.400 N 1.269 Z: 16 42.205 2.193 1.090 0.927 1.000 0.733 CA 1.666 16 residues pruned to eliminate duplicates Z: 11 8.762 1.661 0.257 0.759 0.800 0.700 N 1.318 11 residues pruned to eliminate duplicates Z: 21 24.224 2.159 0.477 0.718 0.950 0.800 CB 1.469 21 residues pruned to eliminate duplicates Z: 29 29.966 2.121 0.460 0.691 0.964 0.821 CB 1.592 29 residues pruned to eliminate duplicates Z: 13 10.161 1.843 0.441 0.463 1.000 0.500 CB 1.147 10 residues pruned to eliminate duplicates Z: 18 26.374 1.984 0.910 0.877 0.941 0.882 CB 1.302 18 residues pruned to eliminate duplicates Z: 12 19.525 1.915 0.694 0.839 1.000 0.727 CB 1.355 12 residues pruned to eliminate duplicates Z: 16 33.973 2.169 0.746 0.922 1.000 0.800 CA 1.629 16 residues pruned to eliminate duplicates Z: 88 46.145 2.125 0.604 0.565 0.920 0.678 CB 1.481 88 residues pruned to eliminate duplicates Z: 16 33.572 2.140 0.881 0.938 1.000 1.000 CB 1.498 16 residues pruned to eliminate duplicates Z: 8 12.440 1.837 0.647 0.743 0.857 0.857 CB 1.459 Z: 17 26.174 1.969 1.046 0.862 1.000 0.500 CB 1.193 17 residues pruned to eliminate duplicates Z: 23 18.226 1.967 0.572 0.375 0.955 0.591 CB 1.504 23 residues pruned to eliminate duplicates Z: 31 25.163 2.026 0.515 0.576 0.967 0.700 CB 1.439 31 residues pruned to eliminate duplicates Z: 8 5.273 1.866 0.490 0.388 0.714 0.429 CA 1.129 8 residues pruned to eliminate duplicates Z: 88 39.417 2.074 0.551 0.511 0.920 0.632 CB 1.413 88 residues pruned to eliminate duplicates Z: 8 3.710 1.695 0.948 0.201 0.571 0.571 CB 1.061 Z: 6 2.046 1.707 0.638 0.397 0.600 0.400 CB 0.608 Z: 19 16.044 1.864 0.525 0.616 0.833 0.444 CA 1.430 19 residues pruned to eliminate duplicates Z: 12 5.076 1.648 0.190 0.394 0.727 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 13 18.092 1.866 0.682 0.842 1.000 0.750 CA 1.240 13 residues pruned to eliminate duplicates Z: 10 5.432 1.536 0.276 0.514 0.778 0.444 O 1.172 Z: 15 12.399 1.759 0.622 0.606 0.857 0.786 N 1.225 18 residues pruned to eliminate duplicates Z: 7 7.014 1.740 0.445 0.631 0.833 0.833 CB 1.208 Z: 55 29.247 2.037 0.499 0.571 0.870 0.667 CB 1.398 55 residues pruned to eliminate duplicates Z: 29 21.340 2.029 0.473 0.562 0.893 0.643 CB 1.424 29 residues pruned to eliminate duplicates Z: 12 18.016 1.930 0.627 0.840 1.000 0.727 CB 1.291 12 residues pruned to eliminate duplicates Z: 46 29.280 2.144 0.431 0.478 0.956 0.689 CB 1.523 46 residues pruned to eliminate duplicates Z: 9 6.188 1.600 0.543 0.366 1.000 0.625 N 1.024 Z: 8 8.921 1.950 0.405 0.541 0.857 0.714 N 1.380 6 residues pruned to eliminate duplicates Z: 9 12.486 1.596 0.749 0.824 1.000 0.750 N 1.195 9 residues pruned to eliminate duplicates Z: 18 36.415 2.051 0.992 0.935 1.000 0.824 CB 1.507 18 residues pruned to eliminate duplicates Z: 19 16.773 1.924 0.379 0.456 1.000 0.611 CB 1.560 19 residues pruned to eliminate duplicates Z: 9 9.839 1.639 0.370 0.758 0.875 0.625 N 1.407 9 residues pruned to eliminate duplicates Z: 15 22.519 2.041 0.562 0.833 1.000 0.714 CB 1.416 15 residues pruned to eliminate duplicates Z: 22 18.721 2.014 0.542 0.495 0.952 0.667 CB 1.388 22 residues pruned to eliminate duplicates Z: 7 4.160 1.432 0.323 0.510 0.833 0.667 N 1.065 Z: 19 15.899 1.794 0.719 0.434 0.944 0.556 N 1.378 19 residues pruned to eliminate duplicates Z: 33 18.896 1.936 0.482 0.460 0.844 0.594 CB 1.438 34 residues pruned to eliminate duplicates Z: 12 15.895 1.894 0.566 0.751 1.000 0.636 CA 1.291 12 residues pruned to eliminate duplicates Z: 6 11.513 2.039 0.305 0.822 1.000 1.000 N 1.463 7 residues pruned to eliminate duplicates Z: 7 6.173 1.847 0.333 0.577 1.000 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 3.569 1.856 0.062 0.846 1.000 0.800 CB 0.601 Z: 11 4.725 1.798 0.392 0.232 0.800 0.500 N 1.019 11 residues pruned to eliminate duplicates Z: 30 28.601 2.194 0.565 0.539 0.966 0.552 CB 1.542 30 residues pruned to eliminate duplicates Z: 12 15.721 1.880 0.787 0.799 0.909 0.364 CA 1.195 12 residues pruned to eliminate duplicates Z: 8 6.996 1.860 0.818 0.652 0.857 0.571 CB 0.791 Z: 11 11.735 1.841 0.390 0.579 1.000 0.700 N 1.344 11 residues pruned to eliminate duplicates Z: 14 18.335 2.112 0.468 0.550 1.000 0.615 CB 1.563 14 residues pruned to eliminate duplicates Z: 7 3.834 1.760 0.188 0.239 0.667 0.500 O 1.521 Z: 16 28.254 2.092 0.514 0.943 1.000 0.867 N 1.596 16 residues pruned to eliminate duplicates Z: 18 16.851 2.028 0.383 0.453 1.000 0.529 CB 1.530 18 residues pruned to eliminate duplicates Z: 30 27.707 2.042 0.662 0.597 1.000 0.621 CB 1.382 30 residues pruned to eliminate duplicates Z: 89 47.173 2.089 0.631 0.597 0.909 0.750 CB 1.480 89 residues pruned to eliminate duplicates 8 1.802 1.300 0.567 0.317 0.714 0.429 CB 0.572 ? Z: 14 17.671 2.108 0.240 0.861 0.923 0.769 CA 1.492 14 residues pruned to eliminate duplicates Z: 8 11.526 1.940 0.299 0.601 1.000 0.714 CB 1.569 8 residues pruned to eliminate duplicates Z: 6 5.122 1.867 0.304 0.482 0.800 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 37 26.612 2.064 0.391 0.593 0.944 0.667 CB 1.497 37 residues pruned to eliminate duplicates Z: 6 4.271 1.405 0.572 0.479 0.800 0.600 N 1.103 Z: 18 21.948 1.991 0.598 0.856 1.000 0.941 CB 1.234 18 residues pruned to eliminate duplicates Z: 57 33.615 2.011 0.687 0.591 0.875 0.536 CB 1.387 57 residues pruned to eliminate duplicates Z: 7 7.886 1.709 0.577 0.710 1.000 0.833 N 0.987 7 residues pruned to eliminate duplicates Z: 32 27.523 1.997 0.768 0.629 0.903 0.548 CB 1.373 32 residues pruned to eliminate duplicates Z: 10 8.213 1.636 0.223 0.513 1.000 0.222 CB 1.351 Z: 12 11.575 1.794 0.457 0.557 1.000 0.636 N 1.263 12 residues pruned to eliminate duplicates Z: 7 7.841 1.676 0.696 0.690 1.000 0.833 N 0.947 Z: 34 17.278 1.919 0.423 0.495 0.848 0.515 CB 1.304 34 residues pruned to eliminate duplicates Z: 15 16.563 1.953 0.416 0.706 0.929 0.857 CA 1.429 15 residues pruned to eliminate duplicates Z: 36 27.819 2.082 0.522 0.555 0.943 0.600 CB 1.493 36 residues pruned to eliminate duplicates Z: 11 6.205 1.771 0.216 0.689 0.900 0.700 CB 0.852 11 residues pruned to eliminate duplicates Z: 16 17.078 2.088 0.621 0.414 1.000 0.667 CB 1.426 16 residues pruned to eliminate duplicates Z: 19 16.485 1.908 0.669 0.477 0.889 0.722 CB 1.406 19 residues pruned to eliminate duplicates Z: 14 10.368 1.945 0.350 0.429 0.923 0.615 N 1.277 14 residues pruned to eliminate duplicates Z: 11 7.017 1.632 0.620 0.273 0.800 0.600 O 1.357 8 residues pruned to eliminate duplicates Z: 12 8.195 1.920 0.296 0.394 0.727 0.455 CB 1.528 12 residues pruned to eliminate duplicates Z: 6 4.806 1.642 0.148 0.583 1.000 0.600 CB 1.053 Z: 7 4.275 1.580 0.533 0.612 0.833 0.333 CB 0.778 Z: 6 2.502 1.636 0.484 0.302 0.600 0.400 CB 0.959 Z: 10 17.284 2.002 0.832 0.679 1.000 0.778 CB 1.333 10 residues pruned to eliminate duplicates Z: 35 24.104 2.106 0.369 0.533 0.912 0.706 CB 1.523 35 residues pruned to eliminate duplicates Z: 11 5.317 1.539 0.552 0.437 0.800 0.600 CB 0.938 Using tripeptides from previous cycle as seeds Z: 7 3.870 1.433 0.381 0.282 0.833 0.500 CA 1.226 Z: 6 5.418 1.587 0.468 0.342 1.000 0.600 CA 1.235 Z: 7 4.500 1.432 0.170 0.460 1.000 0.833 CA 1.142 7 residues pruned to eliminate duplicates Z: 35 31.986 2.167 0.610 0.545 0.971 0.588 CB 1.550 35 residues pruned to eliminate duplicates Z: 45 33.818 2.157 0.668 0.525 0.909 0.659 CB 1.521 45 residues pruned to eliminate duplicates Z: 45 30.882 2.092 0.576 0.544 0.909 0.659 CB 1.488 45 residues pruned to eliminate duplicates Z: 35 29.038 2.163 0.530 0.539 0.941 0.618 CB 1.539 35 residues pruned to eliminate duplicates Z: 6 7.368 1.861 0.646 0.360 1.000 0.800 CA 1.250 6 residues pruned to eliminate duplicates Z: 33 29.489 2.201 0.555 0.518 0.938 0.594 CB 1.595 33 residues pruned to eliminate duplicates Z: 36 27.302 2.137 0.625 0.519 0.886 0.514 CB 1.472 36 residues pruned to eliminate duplicates Z: 32 28.839 2.198 0.509 0.533 0.968 0.548 CB 1.562 32 residues pruned to eliminate duplicates Z: 64 35.249 2.108 0.509 0.515 0.937 0.635 CB 1.468 64 residues pruned to eliminate duplicates Z: 37 27.218 2.116 0.491 0.509 0.944 0.556 CB 1.509 37 residues pruned to eliminate duplicates Z: 34 25.618 2.125 0.611 0.523 0.879 0.515 CB 1.448 34 residues pruned to eliminate duplicates Z: 33 27.996 2.187 0.457 0.508 0.969 0.594 CB 1.591 33 residues pruned to eliminate duplicates Z: 32 26.129 2.200 0.527 0.530 0.903 0.613 CB 1.502 32 residues pruned to eliminate duplicates Z: 32 32.185 2.211 0.607 0.543 1.000 0.581 CB 1.560 32 residues pruned to eliminate duplicates Z: 31 14.624 2.037 0.478 0.277 0.800 0.567 CB 1.426 31 residues pruned to eliminate duplicates Z: 35 32.596 2.177 0.652 0.579 0.941 0.647 CB 1.530 35 residues pruned to eliminate duplicates Z: 36 31.082 2.161 0.583 0.577 0.971 0.600 CB 1.468 36 residues pruned to eliminate duplicates Z: 36 33.608 2.109 0.671 0.572 1.000 0.657 CB 1.503 36 residues pruned to eliminate duplicates Z: 32 29.761 2.211 0.477 0.568 0.968 0.645 CB 1.584 32 residues pruned to eliminate duplicates Z: 35 28.240 2.174 0.451 0.556 0.971 0.588 CB 1.497 35 residues pruned to eliminate duplicates Z: 36 29.996 2.096 0.624 0.551 0.943 0.571 CB 1.503 36 residues pruned to eliminate duplicates Z: 33 27.872 2.199 0.455 0.568 0.938 0.656 CB 1.539 33 residues pruned to eliminate duplicates Z: 40 23.591 2.057 0.487 0.507 0.872 0.564 CB 1.405 40 residues pruned to eliminate duplicates Z: 26 15.756 1.898 0.586 0.469 0.880 0.520 CB 1.228 26 residues pruned to eliminate duplicates Z: 34 29.264 2.157 0.632 0.537 0.939 0.515 CB 1.485 34 residues pruned to eliminate duplicates Z: 16 22.002 2.176 0.526 0.675 0.933 0.467 CB 1.560 16 residues pruned to eliminate duplicates Z: 33 32.084 2.192 0.548 0.613 1.000 0.719 CB 1.503 33 residues pruned to eliminate duplicates Z: 39 23.870 2.066 0.477 0.464 0.895 0.500 CB 1.471 39 residues pruned to eliminate duplicates Z: 33 27.062 2.128 0.510 0.524 0.938 0.625 CB 1.551 33 residues pruned to eliminate duplicates Z: 49 28.568 2.101 0.513 0.447 0.938 0.583 CB 1.461 49 residues pruned to eliminate duplicates Z: 46 25.582 2.073 0.470 0.444 0.933 0.511 CB 1.421 46 residues pruned to eliminate duplicates Z: 36 26.171 2.136 0.432 0.498 0.943 0.571 CB 1.537 36 residues pruned to eliminate duplicates Z: 61 34.102 2.130 0.496 0.504 0.933 0.583 CB 1.474 61 residues pruned to eliminate duplicates Z: 63 35.967 2.118 0.528 0.517 0.952 0.565 CB 1.458 63 residues pruned to eliminate duplicates Z: 13 10.824 1.900 0.597 0.441 0.917 0.750 CB 1.194 13 residues pruned to eliminate duplicates Z: 59 27.739 2.040 0.522 0.460 0.897 0.552 CB 1.363 59 residues pruned to eliminate duplicates Z: 31 23.976 2.004 0.520 0.569 0.967 0.700 CB 1.391 31 residues pruned to eliminate duplicates Z: 64 32.751 2.094 0.458 0.508 0.952 0.540 CB 1.408 64 residues pruned to eliminate duplicates Z: 54 29.748 2.026 0.528 0.535 0.906 0.585 CB 1.408 54 residues pruned to eliminate duplicates Z: 61 33.555 2.099 0.535 0.489 0.917 0.567 CB 1.483 61 residues pruned to eliminate duplicates Z: 68 29.392 2.032 0.418 0.472 0.896 0.642 CB 1.431 68 residues pruned to eliminate duplicates Z: 121 53.609 2.109 0.630 0.559 0.933 0.517 CB 1.440 121 residues pruned to eliminate duplicates Z: 64 34.795 2.112 0.476 0.520 0.937 0.540 CB 1.472 64 residues pruned to eliminate duplicates Z: 65 35.688 2.090 0.535 0.498 0.938 0.672 CB 1.486 65 residues pruned to eliminate duplicates Z: 74 39.965 2.129 0.559 0.581 0.932 0.644 CB 1.399 74 residues pruned to eliminate duplicates Z: 75 43.460 2.122 0.647 0.588 0.919 0.635 CB 1.445 75 residues pruned to eliminate duplicates Z: 42 28.308 2.030 0.580 0.541 0.902 0.610 CB 1.467 42 residues pruned to eliminate duplicates Z: 30 19.654 2.017 0.409 0.500 0.897 0.655 CB 1.432 30 residues pruned to eliminate duplicates Z: 31 23.540 2.021 0.473 0.576 0.933 0.733 CB 1.438 31 residues pruned to eliminate duplicates Z: 39 23.878 2.084 0.450 0.457 0.895 0.737 CB 1.496 39 residues pruned to eliminate duplicates Z: 73 42.289 2.105 0.602 0.636 0.903 0.653 CB 1.441 73 residues pruned to eliminate duplicates Z: 25 20.806 2.022 0.483 0.594 0.875 0.708 CA 1.479 25 residues pruned to eliminate duplicates Z: 30 21.203 1.984 0.403 0.533 0.931 0.690 CA 1.471 30 residues pruned to eliminate duplicates Z: 90 46.751 2.094 0.544 0.592 0.944 0.719 CB 1.488 90 residues pruned to eliminate duplicates Z: 33 24.300 1.973 0.589 0.546 0.938 0.719 CB 1.398 33 residues pruned to eliminate duplicates Z: 65 35.699 2.099 0.535 0.517 0.922 0.656 CB 1.477 65 residues pruned to eliminate duplicates Z: 64 32.639 2.103 0.423 0.519 0.905 0.635 CB 1.491 64 residues pruned to eliminate duplicates Z: 16 19.237 1.908 0.646 0.654 0.933 0.667 CA 1.468 16 residues pruned to eliminate duplicates Z: 63 34.621 2.133 0.427 0.536 0.952 0.710 CB 1.465 63 residues pruned to eliminate duplicates Z: 57 34.912 2.044 0.581 0.582 0.929 0.643 CB 1.436 57 residues pruned to eliminate duplicates Z: 88 40.227 2.098 0.537 0.539 0.885 0.655 CB 1.454 88 residues pruned to eliminate duplicates Z: 76 38.709 2.093 0.563 0.567 0.893 0.613 CB 1.434 76 residues pruned to eliminate duplicates Z: 28 22.967 2.019 0.608 0.574 0.852 0.667 CB 1.489 28 residues pruned to eliminate duplicates Z: 60 34.463 2.067 0.580 0.532 0.915 0.627 CB 1.453 60 residues pruned to eliminate duplicates Z: 75 38.734 2.085 0.511 0.583 0.905 0.703 CB 1.457 75 residues pruned to eliminate duplicates Z: 72 43.029 2.089 0.711 0.651 0.915 0.662 CB 1.356 72 residues pruned to eliminate duplicates Z: 74 38.715 2.105 0.514 0.581 0.932 0.699 CB 1.412 74 residues pruned to eliminate duplicates Z: 71 35.853 2.088 0.531 0.519 0.914 0.600 CB 1.439 71 residues pruned to eliminate duplicates Z: 54 32.487 2.062 0.588 0.587 0.906 0.736 CB 1.383 54 residues pruned to eliminate duplicates Z: 41 34.907 2.083 0.701 0.674 0.925 0.700 CB 1.434 41 residues pruned to eliminate duplicates Z: 73 47.813 2.142 0.665 0.638 0.944 0.681 CB 1.471 73 residues pruned to eliminate duplicates Z: 21 25.403 2.163 0.801 0.671 0.950 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 22 23.856 2.117 0.775 0.639 0.905 0.619 CB 1.344 22 residues pruned to eliminate duplicates Z: 20 23.145 2.140 0.825 0.713 0.842 0.684 CB 1.331 20 residues pruned to eliminate duplicates Z: 20 21.851 2.141 0.763 0.684 0.895 0.579 CB 1.254 20 residues pruned to eliminate duplicates Z: 55 34.219 2.060 0.679 0.577 0.889 0.556 CB 1.406 55 residues pruned to eliminate duplicates Z: 55 34.663 2.077 0.643 0.584 0.907 0.630 CB 1.405 55 residues pruned to eliminate duplicates Z: 85 41.025 2.088 0.541 0.554 0.917 0.643 CB 1.440 85 residues pruned to eliminate duplicates Z: 56 37.806 2.051 0.771 0.617 0.891 0.618 CB 1.410 56 residues pruned to eliminate duplicates Z: 22 27.535 2.124 0.748 0.687 1.000 0.667 CB 1.363 22 residues pruned to eliminate duplicates Z: 20 22.511 2.122 0.909 0.660 0.842 0.632 CB 1.306 20 residues pruned to eliminate duplicates Z: 56 36.149 2.045 0.677 0.609 0.927 0.655 CB 1.383 56 residues pruned to eliminate duplicates Z: 22 24.479 2.094 0.765 0.666 0.905 0.619 CB 1.369 22 residues pruned to eliminate duplicates Z: 21 26.043 2.114 0.888 0.684 0.950 0.600 CB 1.298 21 residues pruned to eliminate duplicates Z: 111 50.645 2.093 0.617 0.555 0.955 0.573 CB 1.417 111 residues pruned to eliminate duplicates Z: 54 37.945 2.151 0.667 0.591 0.943 0.604 CB 1.412 54 residues pruned to eliminate duplicates Z: 36 34.651 2.134 0.704 0.567 0.971 0.571 CB 1.553 36 residues pruned to eliminate duplicates Z: 7 9.014 2.034 0.294 0.549 0.833 0.667 CB 1.600 7 residues pruned to eliminate duplicates Z: 89 47.156 2.094 0.577 0.589 0.955 0.636 CB 1.465 89 residues pruned to eliminate duplicates Z: 55 41.179 2.153 0.636 0.643 0.944 0.704 CB 1.475 55 residues pruned to eliminate duplicates Z: 36 31.292 2.145 0.596 0.581 0.943 0.686 CB 1.516 36 residues pruned to eliminate duplicates Z: 75 36.988 2.046 0.528 0.528 0.905 0.608 CB 1.478 75 residues pruned to eliminate duplicates Z: 106 44.209 2.111 0.565 0.520 0.886 0.629 CB 1.445 106 residues pruned to eliminate duplicates Z: 54 40.951 2.166 0.665 0.644 0.943 0.698 CB 1.446 54 residues pruned to eliminate duplicates Z: 89 43.971 2.072 0.594 0.571 0.920 0.648 CB 1.440 89 residues pruned to eliminate duplicates Z: 54 39.947 2.135 0.721 0.632 0.962 0.604 CB 1.372 54 residues pruned to eliminate duplicates Z: 35 32.907 2.171 0.564 0.607 0.971 0.706 CB 1.547 35 residues pruned to eliminate duplicates Z: 92 47.064 2.074 0.618 0.614 0.912 0.670 CB 1.447 92 residues pruned to eliminate duplicates Z: 90 44.943 2.098 0.571 0.596 0.910 0.629 CB 1.450 90 residues pruned to eliminate duplicates Z: 55 39.080 2.117 0.621 0.640 0.926 0.630 CB 1.468 55 residues pruned to eliminate duplicates Z: 54 39.157 2.166 0.598 0.629 0.943 0.698 CB 1.459 54 residues pruned to eliminate duplicates Z: 109 54.744 2.133 0.614 0.595 0.954 0.657 CB 1.466 109 residues pruned to eliminate duplicates Z: 40 30.711 2.086 0.637 0.545 0.949 0.615 CB 1.453 40 residues pruned to eliminate duplicates Z: 30 26.375 2.110 0.535 0.607 0.931 0.655 CB 1.468 30 residues pruned to eliminate duplicates Z: 36 29.631 2.139 0.543 0.570 0.914 0.686 CB 1.551 36 residues pruned to eliminate duplicates Z: 90 47.138 2.097 0.580 0.588 0.933 0.663 CB 1.486 90 residues pruned to eliminate duplicates Z: 20 33.487 2.153 0.838 0.775 1.000 0.842 CB 1.523 20 residues pruned to eliminate duplicates Z: 18 36.938 2.093 0.897 0.889 1.000 0.941 CB 1.624 18 residues pruned to eliminate duplicates Z: 92 43.976 2.072 0.655 0.568 0.890 0.527 CB 1.413 92 residues pruned to eliminate duplicates Z: 17 37.094 2.211 1.006 0.881 1.000 0.750 CB 1.514 17 residues pruned to eliminate duplicates Z: 17 34.049 2.210 0.850 0.877 1.000 0.812 CB 1.512 17 residues pruned to eliminate duplicates Z: 17 35.218 2.195 0.937 0.877 1.000 0.688 CB 1.504 17 residues pruned to eliminate duplicates Z: 109 48.077 2.127 0.546 0.580 0.907 0.583 CB 1.435 109 residues pruned to eliminate duplicates Z: 58 32.480 2.072 0.520 0.616 0.912 0.649 CB 1.342 58 residues pruned to eliminate duplicates Z: 91 43.535 2.088 0.589 0.564 0.911 0.556 CB 1.428 91 residues pruned to eliminate duplicates Z: 19 30.543 2.165 0.847 0.797 0.944 0.722 CB 1.469 19 residues pruned to eliminate duplicates Z: 17 37.762 2.194 1.073 0.887 1.000 0.438 CB 1.497 17 residues pruned to eliminate duplicates Z: 17 33.794 2.178 0.972 0.889 0.938 0.812 CB 1.511 17 residues pruned to eliminate duplicates Z: 18 32.833 2.081 0.981 0.884 0.941 0.765 CB 1.483 18 residues pruned to eliminate duplicates Z: 21 16.702 2.075 0.523 0.349 0.950 0.650 CB 1.465 21 residues pruned to eliminate duplicates Z: 21 22.468 2.073 0.655 0.465 1.000 0.600 CB 1.517 22 residues pruned to eliminate duplicates Z: 6 3.186 1.314 0.287 0.370 1.000 0.400 N 0.969 6 residues pruned to eliminate duplicates Z: 23 19.524 1.986 0.627 0.408 0.955 0.500 CB 1.487 23 residues pruned to eliminate duplicates Z: 22 22.262 2.018 0.726 0.413 1.000 0.524 CB 1.528 21 residues pruned to eliminate duplicates Z: 8 3.508 1.405 0.409 0.292 0.857 0.714 N 0.986 8 residues pruned to eliminate duplicates Z: 21 18.784 2.055 0.538 0.454 0.900 0.550 CB 1.547 21 residues pruned to eliminate duplicates Z: 21 18.656 2.083 0.542 0.369 0.950 0.550 CB 1.573 21 residues pruned to eliminate duplicates Z: 22 20.057 1.970 0.621 0.427 0.952 0.524 CB 1.553 22 residues pruned to eliminate duplicates Z: 21 18.151 2.064 0.472 0.452 0.900 0.550 CB 1.560 21 residues pruned to eliminate duplicates Z: 22 19.899 2.009 0.583 0.434 0.952 0.571 CB 1.535 22 residues pruned to eliminate duplicates Z: 23 17.534 1.991 0.469 0.384 0.909 0.500 CB 1.591 23 residues pruned to eliminate duplicates Z: 22 19.166 2.012 0.518 0.453 0.952 0.524 CB 1.508 22 residues pruned to eliminate duplicates Z: 23 19.871 1.973 0.576 0.431 1.000 0.591 CB 1.464 23 residues pruned to eliminate duplicates Z: 23 18.232 1.994 0.526 0.380 0.909 0.500 CB 1.597 23 residues pruned to eliminate duplicates Z: 6 4.561 1.281 0.779 0.456 1.000 0.800 N 0.936 6 residues pruned to eliminate duplicates Z: 22 18.499 2.045 0.558 0.390 0.952 0.619 CB 1.495 22 residues pruned to eliminate duplicates Z: 31 21.927 2.002 0.519 0.439 0.967 0.633 CB 1.450 31 residues pruned to eliminate duplicates Z: 32 22.338 2.023 0.593 0.422 0.903 0.613 CB 1.495 32 residues pruned to eliminate duplicates Z: 11 10.296 1.965 0.437 0.617 0.800 0.600 CA 1.291 11 residues pruned to eliminate duplicates Z: 9 14.621 2.051 0.743 0.753 0.875 0.750 CB 1.319 9 residues pruned to eliminate duplicates Z: 11 11.521 1.958 0.764 0.627 0.800 0.600 CA 1.171 11 residues pruned to eliminate duplicates Z: 11 15.493 2.013 0.724 0.648 0.900 0.700 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 15.211 2.029 0.749 0.623 1.000 0.778 CA 1.273 10 residues pruned to eliminate duplicates Z: 11 13.260 1.970 0.708 0.566 0.900 0.700 CA 1.299 11 residues pruned to eliminate duplicates Z: 22 17.534 1.865 0.674 0.549 0.810 0.571 CA 1.443 22 residues pruned to eliminate duplicates Z: 12 15.413 1.877 0.741 0.668 0.909 0.545 CA 1.340 12 residues pruned to eliminate duplicates Z: 21 16.721 1.865 0.476 0.577 0.850 0.450 CA 1.485 21 residues pruned to eliminate duplicates Z: 10 12.159 1.748 0.485 0.681 0.889 0.556 N 1.487 10 residues pruned to eliminate duplicates Z: 11 10.432 1.706 0.347 0.612 0.900 0.300 N 1.435 11 residues pruned to eliminate duplicates Z: 12 9.950 1.675 0.585 0.603 0.727 0.364 N 1.409 12 residues pruned to eliminate duplicates Z: 10 11.621 1.759 0.580 0.660 0.889 0.333 N 1.352 10 residues pruned to eliminate duplicates Z: 9 7.541 1.749 0.412 0.709 0.750 0.250 N 1.191 9 residues pruned to eliminate duplicates Z: 13 7.255 1.506 0.634 0.594 0.583 0.333 C 1.334 13 residues pruned to eliminate duplicates Z: 11 10.732 1.721 0.662 0.631 0.800 0.300 N 1.311 11 residues pruned to eliminate duplicates Z: 15 9.107 1.701 0.516 0.429 0.786 0.429 N 1.293 15 residues pruned to eliminate duplicates Z: 14 9.042 1.666 0.353 0.536 0.769 0.385 CA 1.396 14 residues pruned to eliminate duplicates Z: 10 10.754 1.673 0.364 0.745 0.889 0.667 CA 1.420 10 residues pruned to eliminate duplicates 172 residues left after pruning, divided into chains as follows: A: 7 B: 122 C: 43 CC for partial structure against native data = 31.54 % ------------------------------------------------------------------------------ Global autotracing cycle 18 Phases from autotracing cycle 16 used as input for final density modification = 0.300, Contrast = 0.544, Connect. = 0.755 for dens.mod. cycle 1 = 0.300, Contrast = 0.625, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.737, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.742, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.741, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.742, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.810 for dens.mod. cycle 8 TimeTaking 199.65