null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:34:42 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: ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.ins Phases from ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.phi Native data from ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.hkl Listing output to ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.lst Phases output to ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.phs Poly-Ala trace output to ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 17637 Reflections read from file ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.phi 17637 Reflections read from file ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.hkl 17637 Unique data, highest resolution = 2.504 Angstroms Anisotropic scaling: intensities multiplied by 0.000346h^2 -0.000132k^2 -0.000521l^2 +0.000000kl +0.000000hl +0.000000hk 261 Reflections with d > 2.704 and 0 in range 2.704 > d > 2.504 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 18 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.580 ** -f missing ?? ** = 0.242, Contrast = 0.100, Connect. = 0.587 for dens.mod. cycle 1 = 0.246, Contrast = 0.171, Connect. = 0.569 for dens.mod. cycle 2 = 0.251, Contrast = 0.376, Connect. = 0.687 for dens.mod. cycle 3 = 0.258, Contrast = 0.495, Connect. = 0.732 for dens.mod. cycle 4 = 0.265, Contrast = 0.567, Connect. = 0.752 for dens.mod. cycle 5 = 0.270, Contrast = 0.614, Connect. = 0.762 for dens.mod. cycle 6 = 0.276, Contrast = 0.669, Connect. = 0.773 for dens.mod. cycle 7 = 0.282, Contrast = 0.710, Connect. = 0.780 for dens.mod. cycle 8 = 0.290, Contrast = 0.733, Connect. = 0.786 for dens.mod. cycle 9 = 0.297, Contrast = 0.746, Connect. = 0.788 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1245 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 324 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 24.218 1.850 1.040 0.894 1.000 0.600 CB 1.455 B: 6 12.536 1.660 0.774 0.803 1.000 0.600 N 1.461 C: 11 20.346 1.845 1.074 0.796 0.900 0.800 CB 1.442 11 residues pruned to eliminate duplicates D: 9 8.807 1.510 1.111 0.845 0.750 0.375 CB 0.969 9 residues pruned to eliminate duplicates E: 13 22.371 1.962 0.514 0.896 1.000 0.917 O 1.558 F: 18 23.227 1.833 0.716 0.887 0.941 0.882 CB 1.372 15 residues pruned to eliminate duplicates G: 15 20.011 1.869 0.531 0.870 0.929 0.857 O 1.470 15 residues pruned to eliminate duplicates H: 14 27.205 1.958 0.801 0.912 1.000 0.923 CB 1.515 15 residues pruned to eliminate duplicates I: 16 28.249 1.918 0.989 0.886 0.933 0.867 O 1.478 15 residues pruned to eliminate duplicates J: 12 4.711 1.875 0.551 0.358 0.545 0.364 CB 1.044 12 residues pruned to eliminate duplicates K: 16 25.427 1.920 0.897 0.870 0.933 0.467 CB 1.410 15 residues pruned to eliminate duplicates L: 12 17.968 1.846 0.753 0.868 0.909 0.818 CB 1.347 12 residues pruned to eliminate duplicates M: 6 6.313 1.918 -0.140 0.552 1.000 0.600 N 1.628 N: 12 17.166 1.611 1.193 0.718 0.909 0.636 CB 1.323 O: 13 4.387 1.847 0.204 0.400 0.583 0.500 CB 1.085 P: 7 3.417 1.299 0.328 0.604 0.833 0.667 O 0.879 Q: 11 11.820 1.709 0.708 0.743 0.900 0.500 CB 1.145 R: 6 2.518 1.660 -0.277 0.438 1.000 0.600 CB 1.001 S: 16 20.472 1.793 0.759 0.851 0.933 0.800 CB 1.329 16 residues pruned to eliminate duplicates T: 8 3.828 1.755 -0.191 0.377 1.000 0.571 CB 1.163 U: 9 6.193 1.607 0.481 0.336 0.875 0.625 N 1.258 V: 11 6.737 1.702 0.344 0.409 0.900 0.500 CB 1.138 6 1.258 1.649 0.307 0.283 0.600 0.400 CB 0.555 ? W: 15 29.299 1.955 0.837 0.877 1.000 0.929 O 1.583 15 residues pruned to eliminate duplicates X: 17 7.094 1.754 0.265 0.454 0.812 0.438 CB 1.031 Y: 10 20.631 1.732 1.501 0.867 1.000 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 19 8.023 1.819 0.401 0.296 0.722 0.444 CB 1.291 13 residues pruned to eliminate duplicates Z: 9 8.192 1.706 0.491 0.545 1.000 0.625 CB 1.090 11 residues pruned to eliminate duplicates Z: 9 16.662 1.793 1.181 0.812 1.000 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 16 26.406 1.907 0.818 0.895 0.933 0.667 O 1.511 16 residues pruned to eliminate duplicates Z: 17 26.539 1.879 0.911 0.858 0.938 0.438 CB 1.452 16 residues pruned to eliminate duplicates Z: 11 3.557 1.678 0.406 0.268 0.600 0.200 CB 1.034 10 residues pruned to eliminate duplicates Z: 11 24.111 1.811 1.282 0.876 1.000 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 9 7.017 1.755 0.323 0.644 0.875 0.750 CB 1.068 Z: 10 8.167 1.576 0.423 0.703 0.889 0.778 CB 1.135 Z: 8 8.269 1.651 0.646 0.676 0.857 0.571 O 1.142 Z: 7 5.147 1.678 0.636 0.235 0.833 0.333 CB 1.250 Z: 6 2.850 1.540 0.134 0.305 0.800 0.400 CB 1.134 Z: 10 4.089 1.648 0.081 0.506 0.667 0.667 O 1.140 Z: 17 18.114 1.788 0.740 0.662 0.938 0.250 CB 1.336 14 residues pruned to eliminate duplicates Z: 23 14.400 1.759 0.864 0.556 0.773 0.364 CB 1.148 26 residues pruned to eliminate duplicates Z: 7 3.569 1.593 0.304 0.301 1.000 0.667 N 0.876 Z: 8 8.503 1.500 0.902 0.816 1.000 0.857 CB 0.856 Z: 8 3.720 1.775 0.326 0.304 0.571 0.429 CB 1.301 Z: 12 10.394 1.643 0.327 0.644 0.909 0.636 CB 1.383 17 residues pruned to eliminate duplicates Z: 15 13.370 1.818 0.964 0.547 0.857 0.571 CB 1.115 Z: 8 10.321 1.676 0.427 0.855 0.857 0.714 O 1.404 8 residues pruned to eliminate duplicates Z: 6 2.146 1.489 0.876 0.773 0.400 0.400 CB 0.674 Z: 6 4.870 1.644 0.220 0.480 0.800 0.600 CB 1.384 Z: 6 5.876 1.673 0.612 0.453 0.800 0.800 CB 1.279 Z: 6 2.886 1.589 0.536 0.314 0.600 0.400 CB 1.082 5 residues pruned to eliminate duplicates Z: 17 5.265 1.474 0.396 0.344 0.688 0.375 CB 1.102 9 residues pruned to eliminate duplicates Z: 13 7.042 1.597 0.390 0.458 0.833 0.500 CB 1.147 Z: 9 7.358 1.674 0.667 0.340 0.875 0.375 N 1.269 Z: 6 6.517 1.537 0.502 0.797 1.000 0.400 CB 0.973 Z: 6 3.743 1.638 0.162 0.640 1.000 0.800 CB 0.771 Z: 9 4.971 1.520 0.410 0.419 0.750 0.250 N 1.189 Z: 8 7.449 1.715 0.203 0.564 1.000 0.429 CB 1.283 8 residues pruned to eliminate duplicates Z: 9 2.827 1.496 0.322 0.219 0.625 0.375 CB 1.124 Z: 14 11.983 1.809 0.752 0.388 0.846 0.538 CB 1.395 15 residues pruned to eliminate duplicates Z: 6 2.468 1.653 0.493 0.365 0.400 0.400 N 1.293 Z: 10 14.446 1.686 0.928 0.764 1.000 0.667 CB 1.171 11 residues pruned to eliminate duplicates Z: 8 6.379 1.417 0.691 0.808 0.857 0.571 CB 0.898 Z: 9 3.078 1.497 0.338 0.297 0.625 0.625 CB 1.090 Z: 16 9.469 1.882 0.452 0.419 0.800 0.467 CB 1.217 16 residues pruned to eliminate duplicates Z: 6 5.700 1.597 0.430 0.682 0.800 0.600 CB 1.180 Z: 11 3.774 1.423 0.571 0.277 0.600 0.400 CB 1.144 Z: 16 14.051 1.768 0.681 0.554 0.933 0.600 CB 1.241 Z: 6 2.453 1.300 0.381 0.650 0.800 0.400 CB 0.664 Z: 8 5.725 1.454 0.805 0.366 1.000 0.429 O 0.951 8 residues pruned to eliminate duplicates Z: 7 5.864 1.747 0.861 0.693 0.500 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 9 4.078 1.598 0.474 0.338 0.750 0.500 CB 0.974 Z: 7 8.972 1.854 0.635 0.548 0.833 0.500 N 1.384 6 1.124 1.428 -0.118 0.729 0.600 0.600 CB 0.541 ? Z: 7 3.049 1.558 0.616 0.358 0.500 0.500 N 1.152 Z: 6 2.555 1.557 0.078 0.473 0.800 0.600 N 0.875 Z: 7 4.123 1.241 0.937 0.811 1.000 0.500 CB 0.534 5 residues pruned to eliminate duplicates Z: 8 3.701 1.393 0.366 0.376 0.714 0.429 CB 1.175 Z: 8 6.047 1.697 0.444 0.780 1.000 0.286 CB 0.729 8 residues pruned to eliminate duplicates Z: 6 2.033 1.449 0.552 0.472 0.800 0.600 CB 0.520 Z: 7 8.314 1.756 0.704 0.511 0.833 0.833 CB 1.347 6 residues pruned to eliminate duplicates Z: 16 9.568 1.788 0.656 0.409 0.800 0.733 CB 1.147 16 residues pruned to eliminate duplicates Z: 11 11.389 1.698 0.722 0.727 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 3.167 1.569 0.339 0.419 0.833 0.500 CB 0.804 9 residues pruned to eliminate duplicates Z: 7 5.112 1.427 0.778 0.442 0.833 0.333 N 1.048 5 residues pruned to eliminate duplicates Z: 11 10.920 1.696 0.683 0.750 0.900 0.400 O 1.075 10 residues pruned to eliminate duplicates Z: 6 3.589 1.411 0.325 0.524 0.800 0.600 N 1.048 Z: 9 4.862 1.544 0.432 0.551 0.750 0.625 CB 0.987 Z: 10 5.881 1.694 0.283 0.399 0.889 0.556 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 15.337 1.837 0.986 0.825 0.875 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 10.479 1.748 0.756 0.824 1.000 0.750 CB 0.912 6 1.550 1.567 0.198 0.664 0.800 0.400 CB 0.396 ? Z: 16 9.538 1.641 0.644 0.474 0.800 0.467 CB 1.171 16 residues pruned to eliminate duplicates Z: 9 5.661 1.445 0.304 0.655 0.750 0.500 O 1.226 6 residues pruned to eliminate duplicates Z: 6 4.541 1.442 0.632 0.360 0.800 0.600 CB 1.255 Z: 21 10.529 1.814 0.498 0.417 0.700 0.400 CB 1.350 21 residues pruned to eliminate duplicates Z: 8 8.960 1.554 0.386 0.867 1.000 0.714 CB 1.150 Z: 10 3.377 1.483 0.493 0.313 0.556 0.444 N 1.125 Z: 6 4.629 1.328 0.659 0.363 1.000 0.600 O 1.090 Z: 16 3.033 1.546 0.112 0.249 0.600 0.333 CB 1.014 Z: 11 3.915 1.652 0.607 0.175 0.600 0.300 CB 1.152 4 residues pruned to eliminate duplicates Z: 6 4.765 1.696 0.745 0.727 0.600 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 7 3.602 1.625 0.117 0.511 0.667 0.500 N 1.202 Z: 16 7.900 1.707 0.659 0.361 0.800 0.600 CB 1.046 15 residues pruned to eliminate duplicates Z: 7 4.722 1.672 0.501 0.444 0.667 0.333 N 1.221 Z: 12 11.302 1.771 0.720 0.889 1.000 0.727 CB 0.805 Z: 12 6.536 1.423 0.490 0.798 0.818 0.818 CB 0.875 9 residues pruned to eliminate duplicates Z: 12 7.605 1.623 0.560 0.557 0.818 0.545 CB 1.048 11 residues pruned to eliminate duplicates Z: 9 3.470 1.579 0.235 0.327 0.625 0.500 CB 1.218 Z: 14 13.742 1.856 0.709 0.864 0.769 0.615 CB 1.145 14 residues pruned to eliminate duplicates Z: 20 4.646 1.671 0.551 0.220 0.632 0.263 CB 0.905 15 residues pruned to eliminate duplicates Z: 17 8.851 1.709 0.631 0.301 0.938 0.375 CB 1.056 16 residues pruned to eliminate duplicates Z: 8 5.224 1.821 0.473 0.207 0.857 0.429 N 1.215 8 residues pruned to eliminate duplicates Z: 7 9.589 1.789 0.568 0.765 0.833 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 11 4.679 1.530 0.171 0.398 0.800 0.400 CB 1.150 Z: 6 2.981 1.456 0.541 0.342 0.600 0.200 O 1.177 Z: 6 2.009 1.645 -0.159 0.368 0.600 0.600 CB 1.248 Z: 11 5.435 1.550 0.267 0.374 0.900 0.400 CB 1.113 10 residues pruned to eliminate duplicates Z: 11 9.270 1.608 0.869 0.711 1.000 0.500 CB 0.806 11 residues pruned to eliminate duplicates Z: 7 3.128 1.535 0.656 0.268 0.500 0.333 CA 1.308 7 residues pruned to eliminate duplicates Z: 7 4.508 1.526 0.246 0.586 0.833 0.333 CB 1.070 6 residues pruned to eliminate duplicates Z: 9 4.003 1.621 0.331 0.399 0.750 0.250 N 0.973 8 residues pruned to eliminate duplicates Z: 6 4.838 1.387 0.732 0.813 1.000 0.800 CB 0.686 Z: 14 6.829 1.777 0.346 0.410 1.000 0.462 CB 0.871 44 residues pruned to eliminate duplicates Z: 9 2.579 1.596 0.209 0.195 0.625 0.250 O 1.088 9 residues pruned to eliminate duplicates Z: 8 3.588 1.376 0.452 0.385 0.714 0.429 CB 1.074 Z: 6 4.100 1.380 0.423 0.475 0.800 0.600 N 1.197 6 residues pruned to eliminate duplicates Z: 7 5.506 1.624 0.539 0.818 0.667 0.667 CB 1.024 7 residues pruned to eliminate duplicates Z: 8 6.474 1.726 0.630 0.354 0.714 0.429 N 1.426 8 residues pruned to eliminate duplicates Z: 11 14.739 1.843 0.831 0.885 0.800 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 2.136 1.746 0.555 0.426 0.400 0.400 CB 0.950 6 residues pruned to eliminate duplicates 8 1.862 1.407 0.399 0.256 0.571 0.429 O 0.828 ? Z: 7 8.679 1.679 0.937 0.622 0.833 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 12 3.477 1.748 0.566 0.104 0.727 0.455 CB 0.873 12 residues pruned to eliminate duplicates Z: 6 8.598 1.528 1.105 0.763 1.000 0.800 N 0.947 220 residues left after pruning, divided into chains as follows: A: 21 B: 27 C: 7 D: 11 E: 8 F: 8 G: 16 H: 9 I: 17 J: 8 K: 12 L: 10 M: 27 N: 15 O: 12 P: 12 CC for partial structure against native data = 27.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.710, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.823, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.834, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.842, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.844, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.842, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.841, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.838, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1119 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.470 1.976 0.901 0.837 0.875 0.625 CB 1.392 B: 17 18.931 2.045 0.858 0.628 0.812 0.625 CB 1.359 C: 17 25.222 1.995 0.646 0.886 0.938 0.688 CB 1.477 17 residues pruned to eliminate duplicates D: 11 10.447 1.801 0.357 0.848 0.900 0.800 CB 1.114 E: 10 20.050 2.209 0.539 0.867 0.889 0.556 CB 1.619 F: 12 11.602 1.686 0.654 0.805 0.818 0.545 CB 1.175 11 residues pruned to eliminate duplicates G: 28 14.649 1.886 0.449 0.415 0.889 0.370 CB 1.269 H: 7 6.312 1.538 0.743 0.584 0.667 0.333 CB 1.331 I: 8 9.820 1.775 0.395 0.868 1.000 1.000 CB 1.096 8 residues pruned to eliminate duplicates J: 9 13.079 1.884 0.637 0.731 0.875 0.625 CB 1.392 K: 18 19.589 1.819 0.528 0.876 0.941 0.824 CB 1.320 17 residues pruned to eliminate duplicates L: 11 17.432 1.921 0.643 0.871 1.000 0.600 CB 1.274 11 residues pruned to eliminate duplicates M: 9 20.663 2.124 0.900 0.790 0.875 0.625 CB 1.604 9 residues pruned to eliminate duplicates N: 11 15.935 2.139 0.429 0.778 0.900 0.800 CB 1.434 10 residues pruned to eliminate duplicates O: 12 5.071 1.737 0.296 0.349 0.818 0.364 CB 0.978 12 residues pruned to eliminate duplicates P: 11 17.867 2.157 0.247 0.841 1.000 0.700 CB 1.566 11 residues pruned to eliminate duplicates Q: 9 8.081 2.118 0.374 0.545 0.750 0.625 CB 1.253 9 residues pruned to eliminate duplicates R: 14 6.209 1.944 0.319 0.224 0.846 0.308 CB 1.096 S: 9 9.000 1.953 0.766 0.854 0.875 0.750 CB 0.779 9 residues pruned to eliminate duplicates T: 13 10.364 1.983 0.450 0.291 0.917 0.250 CB 1.435 14 residues pruned to eliminate duplicates U: 8 7.743 1.883 0.254 0.671 0.857 0.571 CB 1.236 V: 22 12.228 1.926 0.437 0.574 0.667 0.429 CB 1.347 30 residues pruned to eliminate duplicates W: 18 20.433 1.866 0.493 0.917 0.941 0.882 CB 1.334 18 residues pruned to eliminate duplicates X: 7 11.389 1.876 0.468 0.875 1.000 1.000 CB 1.228 Y: 11 12.814 1.781 0.600 0.703 0.800 0.500 O 1.478 8 residues pruned to eliminate duplicates Z: 12 22.618 1.897 1.028 0.848 0.909 0.636 CB 1.446 12 residues pruned to eliminate duplicates Z: 8 16.856 1.911 0.924 0.838 1.000 0.571 CB 1.296 7 residues pruned to eliminate duplicates Z: 17 7.799 1.763 0.061 0.375 0.875 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 11 15.158 1.784 0.813 0.827 0.900 0.700 CB 1.240 10 residues pruned to eliminate duplicates Z: 17 25.254 1.999 0.670 0.887 0.938 0.688 CB 1.454 17 residues pruned to eliminate duplicates Z: 12 17.087 2.097 0.291 0.812 1.000 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 10 14.648 1.919 0.434 0.669 1.000 0.889 CB 1.517 10 residues pruned to eliminate duplicates Z: 18 6.311 1.793 0.125 0.309 0.765 0.471 CB 1.226 Z: 6 3.352 1.837 -0.030 0.341 0.800 0.800 O 1.250 Z: 11 6.102 1.959 0.167 0.244 0.900 0.300 CB 1.261 11 residues pruned to eliminate duplicates Z: 8 9.161 1.674 0.322 0.803 1.000 0.714 CB 1.201 Z: 18 25.128 1.944 0.761 0.872 0.941 0.706 CB 1.379 17 residues pruned to eliminate duplicates Z: 8 9.231 1.863 0.979 0.776 0.857 0.714 CB 0.865 8 residues pruned to eliminate duplicates Z: 10 3.571 1.823 0.441 0.263 0.444 0.222 CB 1.336 7 residues pruned to eliminate duplicates Z: 7 9.015 1.798 0.713 0.635 0.833 0.667 N 1.263 Z: 7 15.062 1.846 1.151 0.838 1.000 0.833 CB 1.157 Z: 10 5.537 1.878 0.251 0.697 0.778 0.444 CB 0.844 10 residues pruned to eliminate duplicates Z: 12 6.166 1.873 0.052 0.366 0.727 0.364 CB 1.499 12 residues pruned to eliminate duplicates Z: 13 18.943 1.780 0.932 0.869 1.000 0.917 CB 1.161 13 residues pruned to eliminate duplicates Z: 6 6.911 1.811 0.571 0.775 1.000 0.400 CB 0.852 Z: 8 12.091 2.028 0.749 0.840 1.000 0.857 CB 0.962 8 residues pruned to eliminate duplicates Z: 12 9.645 1.789 0.575 0.659 0.727 0.727 CB 1.224 12 residues pruned to eliminate duplicates Z: 7 9.331 1.837 0.434 0.715 0.833 0.500 O 1.428 7 residues pruned to eliminate duplicates Z: 12 8.203 1.774 0.669 0.631 0.727 0.455 CB 1.015 12 residues pruned to eliminate duplicates Z: 6 10.662 2.006 0.231 0.830 1.000 0.600 CB 1.451 Z: 6 4.043 1.690 0.277 0.665 0.600 0.600 CB 1.199 Z: 9 13.513 1.656 0.615 0.829 1.000 0.625 N 1.343 Z: 6 7.389 1.957 0.531 0.864 1.000 0.600 CB 0.809 Z: 12 9.412 1.817 0.311 0.773 0.818 0.455 CB 1.144 Z: 18 19.285 1.865 0.682 0.829 0.941 0.588 CB 1.192 18 residues pruned to eliminate duplicates Z: 17 20.857 1.950 0.482 0.881 0.938 0.938 CB 1.394 17 residues pruned to eliminate duplicates Z: 9 13.338 1.881 0.464 0.558 1.000 0.500 CB 1.619 13 residues pruned to eliminate duplicates Z: 6 2.533 1.522 0.013 0.286 1.000 0.400 CB 0.935 Z: 8 3.733 1.637 0.310 0.576 0.857 0.571 CB 0.713 Z: 12 17.033 1.941 0.722 0.838 0.909 0.636 CB 1.263 9 residues pruned to eliminate duplicates Z: 11 10.534 1.834 0.247 0.724 0.900 0.700 CB 1.322 11 residues pruned to eliminate duplicates Z: 8 10.373 1.719 0.580 0.834 1.000 0.714 CB 1.082 8 residues pruned to eliminate duplicates Z: 8 3.976 1.549 0.402 0.622 0.714 0.571 CB 0.863 Z: 8 4.003 1.641 0.105 0.511 1.000 0.429 CB 0.825 Z: 12 15.414 1.830 0.807 0.912 0.909 0.818 CB 1.095 12 residues pruned to eliminate duplicates 6 1.196 1.365 0.083 0.311 0.600 0.400 N 0.745 ? Z: 7 9.310 1.804 0.093 0.889 1.000 1.000 O 1.388 7 residues pruned to eliminate duplicates Z: 11 12.597 1.914 0.660 0.850 0.900 0.700 CB 1.032 13 residues pruned to eliminate duplicates Z: 6 9.797 1.811 0.336 0.758 1.000 0.600 O 1.439 Z: 8 2.665 1.754 0.271 0.154 0.857 0.429 CB 0.806 Z: 14 9.729 1.927 0.429 0.540 0.692 0.385 CB 1.360 14 residues pruned to eliminate duplicates Z: 11 15.884 1.946 0.757 0.688 0.900 0.700 CB 1.374 9 residues pruned to eliminate duplicates Z: 9 11.477 1.660 0.497 0.765 1.000 0.625 O 1.291 9 residues pruned to eliminate duplicates Z: 6 4.520 1.935 0.071 0.728 0.600 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 6 6.359 1.659 0.100 0.687 1.000 0.800 O 1.314 Z: 12 18.538 1.854 0.760 0.917 1.000 0.909 CB 1.208 12 residues pruned to eliminate duplicates Z: 16 25.839 2.034 0.656 0.868 0.933 0.733 CB 1.551 17 residues pruned to eliminate duplicates Z: 9 4.321 1.406 0.757 0.209 0.875 0.375 N 0.996 Z: 6 3.147 1.643 0.622 0.672 0.800 0.600 CB 0.563 6 residues pruned to eliminate duplicates Z: 6 9.906 1.981 0.921 0.856 1.000 0.600 CB 0.858 6 residues pruned to eliminate duplicates Z: 9 4.551 1.773 0.656 0.347 0.750 0.750 N 0.862 Z: 7 9.987 1.896 0.447 0.783 1.000 0.667 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 3.101 1.787 -0.020 0.564 0.800 0.600 CB 0.931 5 residues pruned to eliminate duplicates Z: 9 5.699 1.340 0.298 0.647 0.875 0.625 CA 1.153 7 residues pruned to eliminate duplicates Z: 14 12.600 1.730 1.125 0.747 0.846 0.385 CB 0.901 14 residues pruned to eliminate duplicates Z: 8 8.083 1.399 0.954 0.828 0.857 0.714 CB 0.982 Z: 9 8.779 1.515 0.524 0.648 0.875 0.500 CA 1.338 7 residues pruned to eliminate duplicates Z: 18 11.512 1.883 0.624 0.500 0.882 0.529 CB 1.035 10 residues pruned to eliminate duplicates 6 1.706 1.514 0.507 0.356 0.600 0.200 CB 0.652 ? Z: 15 12.885 1.920 0.779 0.610 0.929 0.786 CB 0.977 14 residues pruned to eliminate duplicates Z: 10 4.093 1.466 0.455 0.370 0.778 0.333 O 0.946 Z: 6 6.817 1.761 0.112 0.692 1.000 0.400 O 1.307 7 residues pruned to eliminate duplicates Z: 13 3.429 1.605 0.145 0.302 0.583 0.417 CB 1.152 Z: 7 2.220 1.775 0.073 0.391 0.833 0.667 CB 0.641 Z: 18 17.516 1.953 0.693 0.677 0.882 0.529 CB 1.237 17 residues pruned to eliminate duplicates Z: 6 2.460 1.603 0.095 0.463 0.800 0.400 CB 0.814 Z: 17 6.931 1.756 0.351 0.296 0.688 0.438 CB 1.334 15 residues pruned to eliminate duplicates Z: 8 2.431 1.364 0.145 0.268 0.857 0.429 O 0.894 Z: 8 7.394 1.600 0.826 0.765 0.857 0.714 CB 0.882 8 residues pruned to eliminate duplicates Z: 13 15.091 1.705 0.709 0.879 1.000 0.750 CB 1.084 13 residues pruned to eliminate duplicates Z: 17 7.539 1.909 0.568 0.315 0.688 0.375 CB 1.123 17 residues pruned to eliminate duplicates Z: 8 5.266 1.798 0.685 0.865 1.000 0.714 CB 0.481 7 residues pruned to eliminate duplicates Z: 9 4.785 1.488 0.382 0.600 0.625 0.375 CB 1.196 Z: 6 2.597 1.378 -0.036 0.628 0.800 0.400 C 0.968 Z: 7 3.726 1.588 -0.096 0.534 1.000 0.500 CB 1.024 Z: 15 10.017 1.708 0.517 0.615 0.929 0.643 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 3.642 1.301 0.545 0.680 0.667 0.500 CB 0.940 Z: 7 5.164 1.642 0.347 0.426 0.833 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 15 7.842 1.715 0.482 0.390 0.643 0.286 N 1.441 15 residues pruned to eliminate duplicates Z: 6 5.809 1.618 0.662 0.519 0.800 0.400 O 1.185 Z: 17 7.653 1.841 0.230 0.539 0.875 0.562 CB 0.929 17 residues pruned to eliminate duplicates Z: 11 6.540 1.780 0.051 0.519 0.900 0.400 CB 1.206 Z: 7 4.459 1.746 0.332 0.673 0.833 0.667 CB 0.801 Z: 13 10.875 1.878 0.741 0.619 0.917 0.667 CB 0.936 13 residues pruned to eliminate duplicates Z: 13 13.977 1.860 0.685 0.532 0.833 0.667 N 1.497 11 residues pruned to eliminate duplicates Z: 10 7.580 1.677 0.853 0.597 0.556 0.222 CB 1.334 Z: 6 3.297 1.546 0.173 0.671 0.800 0.600 CB 0.867 Z: 8 4.469 1.386 0.117 0.666 0.857 0.571 O 1.091 8 residues pruned to eliminate duplicates Z: 9 14.134 1.962 0.616 0.718 1.000 0.750 CB 1.294 9 residues pruned to eliminate duplicates 6 1.891 1.771 -0.035 0.253 0.800 0.400 CB 0.822 ? Z: 6 4.804 1.481 0.512 0.344 1.000 0.800 N 1.137 Z: 20 12.222 1.861 0.520 0.412 0.842 0.474 CB 1.292 26 residues pruned to eliminate duplicates Z: 6 4.269 1.441 0.020 0.563 1.000 0.600 O 1.222 Z: 7 9.334 1.370 0.669 0.885 1.000 0.833 O 1.204 6 residues pruned to eliminate duplicates Z: 8 3.733 1.706 0.070 0.360 0.857 0.571 CB 1.049 Z: 15 7.355 1.807 0.320 0.382 0.857 0.500 CB 1.090 11 residues pruned to eliminate duplicates Z: 9 7.857 1.949 0.387 0.622 0.875 0.375 CB 1.046 9 residues pruned to eliminate duplicates Z: 10 3.423 1.673 0.305 0.262 0.556 0.333 CB 1.233 Z: 8 2.823 1.537 -0.024 0.383 1.000 0.429 CB 0.805 8 residues pruned to eliminate duplicates Z: 6 4.279 1.285 0.730 0.606 0.800 0.400 N 0.973 Z: 7 6.944 1.836 -0.073 0.561 1.000 0.500 O 1.570 27 residues pruned to eliminate duplicates Z: 6 6.236 1.508 0.857 0.579 0.800 0.400 CB 1.153 Z: 21 9.146 1.833 0.146 0.401 0.900 0.400 CB 1.201 18 residues pruned to eliminate duplicates Z: 16 8.216 1.831 0.631 0.233 0.867 0.400 CB 1.118 16 residues pruned to eliminate duplicates Z: 7 7.932 1.854 0.676 0.860 1.000 0.833 CB 0.766 7 residues pruned to eliminate duplicates Z: 13 9.062 1.864 0.812 0.727 0.667 0.417 CB 0.947 13 residues pruned to eliminate duplicates Z: 12 10.941 1.940 0.428 0.454 1.000 0.727 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 7.656 1.538 0.674 0.458 0.889 0.556 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 5.162 1.774 0.063 0.301 1.000 0.750 CB 1.209 9 residues pruned to eliminate duplicates 6 1.199 1.523 -0.007 0.456 0.400 0.400 CB 0.926 ? Z: 12 16.745 1.900 0.595 0.852 1.000 0.818 CB 1.232 14 residues pruned to eliminate duplicates Z: 7 3.291 1.619 0.510 0.284 0.500 0.333 C 1.403 7 residues pruned to eliminate duplicates Z: 9 4.288 1.624 0.224 0.402 0.750 0.500 CB 1.128 Z: 6 2.800 1.445 -0.063 0.478 0.800 0.400 CB 1.182 Z: 11 7.369 1.268 0.713 0.617 0.900 0.600 O 1.068 7 residues pruned to eliminate duplicates Z: 7 4.556 1.297 0.487 0.552 1.000 0.833 CB 0.916 Z: 9 7.429 1.570 0.727 0.336 1.000 0.625 CB 1.159 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 16.512 1.867 0.610 0.709 0.909 0.818 CB 1.507 12 residues pruned to eliminate duplicates Z: 12 15.439 1.895 0.630 0.621 0.818 0.545 O 1.643 12 residues pruned to eliminate duplicates Z: 11 15.629 1.945 0.754 0.724 0.800 0.500 CB 1.479 11 residues pruned to eliminate duplicates Z: 22 15.648 1.879 0.695 0.628 0.857 0.476 CB 1.109 22 residues pruned to eliminate duplicates Z: 17 11.724 1.914 0.547 0.524 0.875 0.625 CB 1.105 17 residues pruned to eliminate duplicates Z: 12 12.556 1.912 0.850 0.622 0.818 0.455 CB 1.166 12 residues pruned to eliminate duplicates Z: 11 7.400 1.965 0.562 0.470 0.700 0.300 CB 1.123 11 residues pruned to eliminate duplicates Z: 19 18.367 1.920 0.668 0.757 0.944 0.500 CB 1.139 16 residues pruned to eliminate duplicates Z: 16 25.483 1.954 0.947 0.897 1.000 0.733 CB 1.237 16 residues pruned to eliminate duplicates Z: 9 11.994 1.894 0.641 0.803 0.875 0.625 CB 1.196 9 residues pruned to eliminate duplicates Z: 21 20.999 1.946 0.760 0.775 0.850 0.650 CB 1.265 21 residues pruned to eliminate duplicates Z: 14 16.067 1.819 0.761 0.777 0.846 0.385 CB 1.288 14 residues pruned to eliminate duplicates Z: 17 10.348 1.926 0.327 0.609 0.750 0.438 CB 1.218 17 residues pruned to eliminate duplicates Z: 21 14.823 1.867 0.487 0.647 0.850 0.350 CB 1.224 20 residues pruned to eliminate duplicates Z: 15 19.738 2.018 0.807 0.836 0.857 0.214 CB 1.264 15 residues pruned to eliminate duplicates Z: 19 19.858 1.901 0.744 0.731 0.944 0.500 CB 1.214 19 residues pruned to eliminate duplicates Z: 19 8.937 1.848 0.588 0.526 0.667 0.278 CB 1.050 19 residues pruned to eliminate duplicates Z: 21 17.179 1.918 0.584 0.598 0.950 0.450 CB 1.213 27 residues pruned to eliminate duplicates Z: 8 10.453 1.731 0.734 0.665 1.000 0.571 CB 1.130 8 residues pruned to eliminate duplicates Z: 18 11.378 1.863 0.420 0.391 0.882 0.529 CB 1.327 18 residues pruned to eliminate duplicates Z: 11 8.093 1.890 0.276 0.488 0.800 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 15 8.444 1.814 0.329 0.442 0.786 0.357 CB 1.264 15 residues pruned to eliminate duplicates Z: 19 15.427 2.010 0.588 0.478 0.778 0.389 CB 1.498 19 residues pruned to eliminate duplicates Z: 8 6.418 1.913 0.236 0.591 0.714 0.429 CB 1.317 8 residues pruned to eliminate duplicates Z: 26 12.606 1.957 0.540 0.493 0.720 0.360 CB 1.171 26 residues pruned to eliminate duplicates Z: 12 10.113 1.948 0.603 0.522 0.727 0.455 CB 1.314 12 residues pruned to eliminate duplicates Z: 12 10.332 1.944 0.496 0.548 0.818 0.273 CB 1.250 12 residues pruned to eliminate duplicates Z: 13 9.886 1.909 0.299 0.471 0.750 0.167 CB 1.580 13 residues pruned to eliminate duplicates Z: 20 17.579 2.024 0.565 0.463 0.842 0.368 CB 1.571 20 residues pruned to eliminate duplicates Z: 10 13.241 1.955 0.531 0.676 0.889 0.111 CB 1.411 10 residues pruned to eliminate duplicates Z: 22 14.917 1.933 0.603 0.608 0.810 0.524 CB 1.172 22 residues pruned to eliminate duplicates Z: 10 9.556 1.888 0.732 0.527 0.778 0.222 CB 1.219 10 residues pruned to eliminate duplicates Z: 22 18.941 1.960 0.772 0.549 0.810 0.476 CB 1.402 22 residues pruned to eliminate duplicates Z: 20 17.977 2.030 0.576 0.642 0.789 0.526 CB 1.430 20 residues pruned to eliminate duplicates Z: 23 17.060 2.023 0.557 0.633 0.727 0.409 CB 1.402 23 residues pruned to eliminate duplicates Z: 27 17.132 1.910 0.557 0.552 0.846 0.423 CB 1.270 27 residues pruned to eliminate duplicates Z: 17 13.423 1.991 0.533 0.611 0.812 0.500 CB 1.218 17 residues pruned to eliminate duplicates Z: 16 12.469 2.053 0.361 0.524 0.867 0.467 CB 1.298 16 residues pruned to eliminate duplicates Z: 14 10.023 1.903 0.578 0.540 0.692 0.538 CB 1.286 14 residues pruned to eliminate duplicates Z: 18 17.759 2.058 0.582 0.661 0.765 0.529 CB 1.490 18 residues pruned to eliminate duplicates Z: 24 17.925 1.981 0.669 0.593 0.739 0.478 CB 1.399 24 residues pruned to eliminate duplicates Z: 10 9.978 1.675 0.638 0.682 0.889 0.667 N 1.154 8 residues pruned to eliminate duplicates Z: 8 10.057 1.693 0.348 0.856 1.000 0.571 N 1.229 8 residues pruned to eliminate duplicates Z: 15 11.162 1.750 0.456 0.431 0.929 0.500 CB 1.354 47 residues pruned to eliminate duplicates Z: 8 11.224 1.753 0.512 0.681 1.000 0.429 N 1.355 8 residues pruned to eliminate duplicates Z: 9 6.661 1.670 0.481 0.514 0.875 0.500 N 1.073 9 residues pruned to eliminate duplicates Z: 11 19.791 1.999 0.902 0.809 1.000 0.500 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 20.335 1.984 1.132 0.914 1.000 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 17 9.730 1.679 0.482 0.424 0.812 0.438 N 1.302 9 residues pruned to eliminate duplicates Z: 9 15.869 1.769 0.825 0.794 1.000 0.375 CB 1.344 17 residues pruned to eliminate duplicates Z: 11 17.689 1.822 1.265 0.758 0.900 0.400 CB 1.198 10 residues pruned to eliminate duplicates Z: 12 16.203 1.872 0.954 0.797 0.818 0.455 CB 1.258 12 residues pruned to eliminate duplicates Z: 24 19.955 1.985 0.642 0.592 0.913 0.565 CB 1.280 25 residues pruned to eliminate duplicates Z: 13 14.589 1.766 0.585 0.833 1.000 0.583 CB 1.128 13 residues pruned to eliminate duplicates Z: 9 16.207 1.985 0.533 0.836 1.000 0.500 CB 1.411 9 residues pruned to eliminate duplicates Z: 6 4.865 1.785 0.387 0.291 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 10 5.673 1.671 0.382 0.437 0.778 0.333 CB 1.124 10 residues pruned to eliminate duplicates Z: 7 5.159 1.712 0.597 0.445 0.667 0.500 CB 1.223 7 residues pruned to eliminate duplicates Z: 7 9.892 1.613 1.020 0.745 0.833 0.667 O 1.195 7 residues pruned to eliminate duplicates Z: 13 7.027 1.594 0.392 0.476 0.917 0.583 CB 1.022 13 residues pruned to eliminate duplicates Z: 9 8.366 1.585 0.733 0.666 0.750 0.375 O 1.231 9 residues pruned to eliminate duplicates Z: 8 3.566 1.570 0.404 0.548 0.571 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 3.687 1.595 0.329 0.603 0.600 0.200 CB 1.175 5 residues pruned to eliminate duplicates Z: 8 4.557 1.536 0.385 0.631 0.714 0.286 CB 1.002 10 residues pruned to eliminate duplicates Z: 7 5.323 1.486 0.555 0.826 1.000 0.500 CB 0.709 8 residues pruned to eliminate duplicates Z: 10 7.619 1.555 0.422 0.541 0.889 0.333 O 1.242 Z: 7 9.180 1.542 0.755 0.630 1.000 0.667 CB 1.225 6 residues pruned to eliminate duplicates Z: 11 24.949 2.220 0.602 0.816 1.000 0.600 CB 1.687 13 residues pruned to eliminate duplicates Z: 12 19.215 2.070 0.498 0.810 1.000 0.636 CB 1.426 12 residues pruned to eliminate duplicates Z: 13 13.561 2.032 0.408 0.646 1.000 0.833 CB 1.194 13 residues pruned to eliminate duplicates Z: 18 11.969 1.915 0.679 0.429 0.882 0.529 CB 1.101 18 residues pruned to eliminate duplicates Z: 13 22.536 2.171 0.634 0.623 1.000 0.500 CB 1.632 13 residues pruned to eliminate duplicates Z: 20 10.901 1.917 0.410 0.371 0.842 0.368 CB 1.261 20 residues pruned to eliminate duplicates Z: 13 13.694 2.126 0.622 0.422 0.833 0.583 CB 1.492 13 residues pruned to eliminate duplicates Z: 17 11.678 2.026 0.478 0.404 0.812 0.562 CB 1.328 17 residues pruned to eliminate duplicates Z: 16 10.036 1.936 0.475 0.479 0.867 0.533 CB 1.070 16 residues pruned to eliminate duplicates Z: 15 13.147 2.025 0.535 0.468 0.929 0.571 CB 1.258 15 residues pruned to eliminate duplicates Z: 16 14.157 2.072 0.569 0.468 0.867 0.467 CB 1.339 16 residues pruned to eliminate duplicates Z: 18 16.634 2.074 0.616 0.469 0.941 0.471 CB 1.320 18 residues pruned to eliminate duplicates Z: 13 11.351 2.097 0.556 0.354 0.917 0.583 CB 1.282 13 residues pruned to eliminate duplicates Z: 20 9.988 1.929 0.423 0.430 0.737 0.474 CB 1.217 20 residues pruned to eliminate duplicates Z: 13 11.354 2.085 0.363 0.421 0.917 0.667 CB 1.366 13 residues pruned to eliminate duplicates Z: 7 5.320 1.784 0.123 0.503 0.833 0.667 O 1.297 7 residues pruned to eliminate duplicates Z: 8 9.062 1.676 0.316 0.716 1.000 0.571 O 1.277 8 residues pruned to eliminate duplicates Z: 6 3.652 1.774 -0.094 0.496 1.000 0.200 CB 1.021 6 residues pruned to eliminate duplicates Z: 9 8.773 1.829 0.624 0.621 0.750 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 6 7.405 1.776 0.165 0.645 1.000 0.600 CB 1.398 6 residues pruned to eliminate duplicates Z: 7 7.848 1.655 0.531 0.715 1.000 0.500 O 1.041 7 residues pruned to eliminate duplicates Z: 12 10.978 1.903 0.562 0.728 0.818 0.545 CB 1.109 Z: 11 10.282 1.615 0.893 0.764 0.900 0.500 CB 0.935 16 residues pruned to eliminate duplicates Z: 9 12.875 1.957 1.043 0.810 0.875 0.625 CB 0.994 9 residues pruned to eliminate duplicates Z: 7 7.569 2.003 0.555 0.689 0.833 0.667 CB 1.001 7 residues pruned to eliminate duplicates Z: 6 7.256 1.893 0.545 0.808 1.000 0.600 CB 0.848 6 residues pruned to eliminate duplicates Z: 6 2.650 1.668 0.185 0.669 0.800 0.800 CB 0.641 6 residues pruned to eliminate duplicates Z: 10 11.293 1.901 0.341 0.862 1.000 0.667 CB 1.084 13 residues pruned to eliminate duplicates Z: 11 13.777 1.983 0.520 0.873 0.900 0.800 CB 1.169 9 residues pruned to eliminate duplicates Z: 11 13.212 2.009 0.598 0.837 0.900 0.700 CB 1.082 12 residues pruned to eliminate duplicates Z: 12 14.231 1.738 0.627 0.803 1.000 0.727 CB 1.164 13 residues pruned to eliminate duplicates Z: 10 15.662 2.075 0.477 0.786 1.000 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 12 14.836 1.952 0.590 0.607 1.000 0.727 CB 1.301 12 residues pruned to eliminate duplicates Z: 10 15.511 2.094 0.637 0.699 0.889 0.556 CB 1.415 12 residues pruned to eliminate duplicates Z: 13 12.127 1.723 0.471 0.740 1.000 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 8 19.412 2.081 0.976 0.727 0.857 0.714 CB 1.696 10 residues pruned to eliminate duplicates Z: 10 10.559 1.869 0.577 0.693 0.778 0.444 CB 1.287 10 residues pruned to eliminate duplicates Z: 31 22.001 1.943 0.589 0.639 0.967 0.600 CB 1.182 34 residues pruned to eliminate duplicates Z: 11 21.772 1.876 0.975 0.877 1.000 0.800 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 11.116 1.830 0.771 0.679 0.889 0.444 CB 1.091 11 residues pruned to eliminate duplicates Z: 12 15.005 1.748 0.755 0.909 0.909 0.636 CB 1.152 12 residues pruned to eliminate duplicates Z: 27 12.502 1.829 0.415 0.476 0.769 0.615 CB 1.261 27 residues pruned to eliminate duplicates Z: 12 16.449 1.834 0.932 0.909 1.000 0.727 CB 0.993 12 residues pruned to eliminate duplicates Z: 17 11.865 1.881 0.455 0.522 0.875 0.500 CB 1.212 17 residues pruned to eliminate duplicates Z: 21 10.619 1.908 0.261 0.309 0.950 0.400 CB 1.283 21 residues pruned to eliminate duplicates Z: 17 11.091 1.957 0.435 0.523 0.812 0.500 CB 1.188 17 residues pruned to eliminate duplicates Z: 39 13.073 1.802 0.522 0.299 0.763 0.421 CB 1.269 38 residues pruned to eliminate duplicates Z: 14 17.388 1.902 0.799 0.693 0.923 0.923 CB 1.280 14 residues pruned to eliminate duplicates Z: 23 10.101 1.937 0.337 0.230 0.909 0.364 CB 1.252 23 residues pruned to eliminate duplicates Z: 18 15.469 1.973 0.600 0.529 0.882 0.588 CB 1.309 18 residues pruned to eliminate duplicates Z: 25 13.188 1.869 0.594 0.501 0.875 0.500 CB 1.032 44 residues pruned to eliminate duplicates Z: 6 3.890 1.729 0.624 0.205 0.800 0.000 N 1.099 6 residues pruned to eliminate duplicates Z: 29 14.886 1.857 0.592 0.406 0.821 0.393 CB 1.279 29 residues pruned to eliminate duplicates Z: 29 16.365 1.850 0.576 0.438 0.893 0.607 CB 1.266 29 residues pruned to eliminate duplicates Z: 17 7.673 1.805 0.360 0.277 0.875 0.500 CB 1.149 17 residues pruned to eliminate duplicates Z: 27 15.527 1.907 0.497 0.470 0.885 0.462 CB 1.243 27 residues pruned to eliminate duplicates Z: 8 3.458 1.882 -0.191 0.280 1.000 0.286 CB 1.101 Z: 8 5.766 1.634 0.016 0.435 1.000 0.571 CA 1.404 8 residues pruned to eliminate duplicates Z: 8 11.782 1.960 0.619 0.732 0.857 0.857 CB 1.329 8 residues pruned to eliminate duplicates Z: 23 15.379 1.879 0.529 0.483 0.909 0.591 CB 1.278 23 residues pruned to eliminate duplicates Z: 17 10.796 1.845 0.472 0.536 0.875 0.625 CB 1.096 17 residues pruned to eliminate duplicates Z: 15 11.899 1.838 0.665 0.518 0.857 0.500 CB 1.191 15 residues pruned to eliminate duplicates Z: 23 14.170 1.890 0.600 0.440 0.864 0.500 CB 1.230 23 residues pruned to eliminate duplicates Z: 26 17.182 1.890 0.729 0.546 0.840 0.520 CB 1.197 26 residues pruned to eliminate duplicates Z: 17 12.339 1.907 0.526 0.525 0.875 0.625 CB 1.182 17 residues pruned to eliminate duplicates Z: 17 12.970 1.887 0.691 0.569 0.875 0.562 CB 1.087 17 residues pruned to eliminate duplicates Z: 27 18.966 1.867 0.711 0.556 0.846 0.462 CB 1.304 27 residues pruned to eliminate duplicates Z: 17 14.501 1.900 0.747 0.590 0.875 0.625 CB 1.145 17 residues pruned to eliminate duplicates Z: 14 12.853 1.959 0.504 0.562 1.000 0.692 CB 1.139 14 residues pruned to eliminate duplicates Z: 24 13.402 1.945 0.670 0.518 0.783 0.522 CB 1.080 24 residues pruned to eliminate duplicates Z: 14 11.788 1.967 0.588 0.316 0.923 0.308 CB 1.389 14 residues pruned to eliminate duplicates Z: 7 4.784 1.618 0.821 0.334 0.667 0.667 N 1.192 7 residues pruned to eliminate duplicates Z: 14 10.905 1.941 0.428 0.393 1.000 0.385 CB 1.222 12 residues pruned to eliminate duplicates Z: 6 3.526 1.550 0.612 0.386 0.800 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 11 9.522 2.103 0.338 0.295 0.900 0.400 CB 1.494 11 residues pruned to eliminate duplicates Z: 13 8.992 1.972 0.358 0.279 0.917 0.333 CB 1.358 13 residues pruned to eliminate duplicates Z: 13 6.170 1.992 0.410 0.218 0.750 0.333 CB 1.178 13 residues pruned to eliminate duplicates Z: 20 13.164 1.926 0.420 0.419 0.842 0.474 CB 1.428 20 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 22 D: 18 E: 16 F: 11 G: 81 H: 6 I: 14 CC for partial structure against native data = 25.35 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.756 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.773 for dens.mod. cycle 2 = 0.300, Contrast = 0.846, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.850, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.853, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.851, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.849, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.846, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.844, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.840, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1105 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 272 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 35.359 2.038 0.913 0.875 1.000 0.812 CB 1.650 B: 11 19.540 2.007 0.776 0.859 0.900 0.700 CB 1.417 C: 17 28.466 2.048 0.652 0.895 0.938 0.812 CB 1.608 17 residues pruned to eliminate duplicates D: 16 10.315 1.957 0.721 0.296 0.800 0.467 CB 1.242 E: 19 21.905 1.969 0.510 0.829 0.889 0.722 CB 1.470 19 residues pruned to eliminate duplicates F: 10 7.139 1.913 0.231 0.448 0.778 0.444 CB 1.371 G: 7 14.650 2.199 0.796 0.729 0.833 0.667 CB 1.479 H: 13 15.720 1.744 0.931 0.783 1.000 0.500 CB 1.050 13 residues pruned to eliminate duplicates I: 19 25.824 1.967 0.679 0.856 0.944 0.833 CB 1.439 19 residues pruned to eliminate duplicates J: 11 16.997 2.210 0.465 0.784 0.800 0.500 CB 1.615 K: 10 14.074 1.963 0.997 0.699 0.889 0.444 CB 1.123 11 residues pruned to eliminate duplicates L: 8 9.374 1.909 0.086 0.878 1.000 0.857 CB 1.240 M: 18 25.418 1.945 0.743 0.883 0.941 0.529 CB 1.396 18 residues pruned to eliminate duplicates N: 8 16.583 2.242 0.590 0.739 0.857 0.571 CB 1.656 O: 11 21.343 1.999 0.864 0.844 0.900 0.600 CB 1.498 11 residues pruned to eliminate duplicates P: 6 3.075 1.668 0.482 0.294 0.600 0.600 CB 1.168 Q: 9 14.398 2.073 0.629 0.685 0.750 0.625 N 1.695 9 residues pruned to eliminate duplicates R: 6 12.792 2.218 0.258 0.720 1.000 0.600 CB 1.681 10 residues pruned to eliminate duplicates S: 17 35.290 2.059 1.020 0.901 1.000 0.688 CB 1.515 16 residues pruned to eliminate duplicates T: 8 16.758 2.102 0.485 0.711 1.000 0.714 CB 1.675 6 residues pruned to eliminate duplicates U: 11 19.819 2.084 0.509 0.825 1.000 0.600 CB 1.504 10 residues pruned to eliminate duplicates V: 18 32.152 2.002 0.846 0.935 1.000 0.765 CB 1.471 18 residues pruned to eliminate duplicates W: 7 6.210 1.867 0.870 0.486 0.833 0.667 CB 0.884 6 residues pruned to eliminate duplicates X: 10 15.715 1.912 0.715 0.861 1.000 0.889 CB 1.174 8 residues pruned to eliminate duplicates Y: 17 11.422 1.694 0.612 0.531 0.938 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 7 16.464 2.247 0.745 0.773 0.833 0.667 N 1.616 7 residues pruned to eliminate duplicates Z: 8 18.466 2.195 0.673 0.741 0.857 0.857 CB 1.786 8 residues pruned to eliminate duplicates Z: 12 19.682 2.089 0.637 0.711 0.909 0.455 CB 1.577 12 residues pruned to eliminate duplicates Z: 9 9.089 1.675 0.260 0.884 1.000 0.750 N 1.100 Z: 15 26.835 2.037 0.785 0.925 1.000 0.857 CB 1.384 15 residues pruned to eliminate duplicates Z: 18 9.498 1.869 0.572 0.357 0.765 0.529 CB 1.195 19 residues pruned to eliminate duplicates Z: 7 11.363 1.779 0.486 0.871 1.000 0.833 N 1.280 8 residues pruned to eliminate duplicates Z: 17 31.678 2.054 0.859 0.886 1.000 0.812 CB 1.497 17 residues pruned to eliminate duplicates Z: 7 11.271 2.154 0.538 0.722 1.000 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 6 3.683 1.723 0.362 0.472 0.600 0.600 N 1.203 Z: 10 9.769 1.469 0.586 0.759 0.889 0.556 O 1.249 Z: 12 12.314 1.847 0.607 0.718 0.818 0.636 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 20.055 1.923 0.804 0.849 1.000 0.500 CB 1.355 9 residues pruned to eliminate duplicates Z: 8 7.042 2.003 0.745 0.886 0.857 0.857 CB 0.641 6 1.461 1.976 -0.020 0.731 0.800 0.800 CB 0.342 ? Z: 19 26.902 1.909 0.674 0.892 1.000 0.778 CB 1.426 19 residues pruned to eliminate duplicates Z: 11 17.331 2.231 0.356 0.763 0.900 0.500 CB 1.594 11 residues pruned to eliminate duplicates Z: 18 24.418 1.947 0.681 0.865 1.000 0.765 CB 1.326 18 residues pruned to eliminate duplicates Z: 6 4.697 1.660 0.811 0.483 0.600 0.600 N 1.185 Z: 10 6.056 1.941 0.756 0.866 0.889 0.778 CB 0.488 8 residues pruned to eliminate duplicates Z: 6 3.994 1.577 0.346 0.659 0.800 0.400 CB 0.908 Z: 14 8.887 1.836 0.264 0.499 0.923 0.538 CB 1.152 Z: 13 11.944 1.634 0.769 0.746 1.000 0.500 CB 0.958 10 residues pruned to eliminate duplicates Z: 9 3.167 1.477 0.476 0.474 0.750 0.500 CB 0.703 Z: 10 5.422 1.971 0.456 0.435 0.778 0.444 CB 0.866 Z: 6 4.002 1.762 0.208 0.568 0.600 0.600 O 1.312 Z: 7 4.127 1.524 0.639 0.731 0.667 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 19 22.302 1.988 0.591 0.780 0.889 0.833 CB 1.460 19 residues pruned to eliminate duplicates Z: 17 22.957 1.970 0.603 0.882 0.938 0.812 CB 1.403 17 residues pruned to eliminate duplicates Z: 8 8.828 2.023 0.854 0.406 0.857 0.429 CB 1.145 Z: 11 8.601 1.597 0.581 0.696 0.900 0.400 CB 1.000 Z: 9 12.189 1.671 0.524 0.840 1.000 1.000 CB 1.263 9 residues pruned to eliminate duplicates Z: 12 16.852 1.784 0.826 0.915 1.000 0.909 CB 1.102 12 residues pruned to eliminate duplicates Z: 7 8.738 1.784 0.581 0.811 0.833 0.667 O 1.157 6 residues pruned to eliminate duplicates Z: 7 4.905 1.618 0.764 0.293 0.833 0.333 CB 1.061 Z: 9 14.304 1.910 0.696 0.713 1.000 0.625 CA 1.287 10 residues pruned to eliminate duplicates Z: 8 16.232 1.905 0.865 0.721 1.000 0.714 CB 1.414 Z: 13 3.616 1.644 0.209 0.210 0.750 0.500 CB 0.986 13 residues pruned to eliminate duplicates Z: 11 20.980 2.138 0.496 0.778 1.000 0.600 CB 1.622 10 residues pruned to eliminate duplicates Z: 11 14.229 1.832 0.338 0.838 1.000 0.600 CB 1.372 7 residues pruned to eliminate duplicates Z: 12 9.606 1.679 0.336 0.826 0.909 0.909 CB 1.071 12 residues pruned to eliminate duplicates Z: 18 8.102 1.867 0.450 0.295 0.765 0.353 CB 1.193 12 residues pruned to eliminate duplicates Z: 6 9.683 1.792 0.385 0.693 1.000 0.600 O 1.462 6 residues pruned to eliminate duplicates Z: 6 2.605 1.554 0.326 0.297 0.600 0.600 CB 1.182 Z: 11 11.512 1.753 0.571 0.840 0.900 0.500 CB 1.096 11 residues pruned to eliminate duplicates Z: 12 4.308 1.583 0.759 0.279 0.545 0.455 N 1.099 Z: 11 6.680 1.893 0.583 0.540 0.800 0.700 CB 0.847 10 residues pruned to eliminate duplicates Z: 9 8.217 1.641 0.844 0.446 0.875 0.500 N 1.160 6 residues pruned to eliminate duplicates Z: 9 4.546 1.617 0.475 0.326 0.750 0.500 N 1.089 Z: 17 6.692 1.943 0.448 0.212 0.750 0.438 CB 1.114 17 residues pruned to eliminate duplicates Z: 16 17.663 1.855 0.967 0.738 0.733 0.467 CB 1.377 16 residues pruned to eliminate duplicates Z: 13 5.984 1.718 0.665 0.336 0.667 0.417 CB 1.084 Z: 7 5.665 1.678 0.680 0.378 0.667 0.500 C 1.401 Z: 11 11.376 2.031 0.311 0.565 0.900 0.600 CB 1.409 11 residues pruned to eliminate duplicates Z: 7 3.710 1.714 0.318 0.373 0.667 0.500 CB 1.152 6 1.835 1.315 0.340 0.563 0.600 0.600 CB 0.730 ? Z: 9 4.509 1.630 0.105 0.236 1.000 0.625 CB 1.203 Z: 6 4.676 1.491 0.687 0.680 0.600 0.600 O 1.174 6 residues pruned to eliminate duplicates Z: 6 3.320 1.503 0.499 0.369 0.800 0.200 C 0.948 Z: 7 5.206 1.458 0.928 0.593 0.833 0.500 CB 0.830 Z: 7 3.215 1.776 0.523 0.258 0.500 0.333 CB 1.279 Z: 9 8.067 1.670 0.683 0.415 0.875 0.375 CB 1.268 Z: 9 8.986 1.646 0.429 0.672 1.000 0.625 CB 1.152 7 residues pruned to eliminate duplicates Z: 19 12.096 1.907 0.423 0.453 0.833 0.556 CB 1.323 15 residues pruned to eliminate duplicates Z: 8 2.657 1.933 0.496 0.768 1.000 0.857 CB 0.274 Z: 11 6.679 1.687 0.584 0.731 0.500 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 9.648 1.671 0.540 0.823 1.000 0.714 O 1.071 8 residues pruned to eliminate duplicates Z: 7 4.329 1.937 0.006 0.371 0.667 0.500 CB 1.563 7 residues pruned to eliminate duplicates Z: 19 22.364 1.974 0.603 0.789 0.889 0.667 CB 1.454 19 residues pruned to eliminate duplicates Z: 8 13.919 2.116 0.549 0.654 0.857 0.714 N 1.623 9 residues pruned to eliminate duplicates Z: 6 5.132 2.064 0.391 0.307 1.000 0.400 CB 0.990 Z: 9 7.196 1.904 0.564 0.756 0.875 0.500 CB 0.777 9 residues pruned to eliminate duplicates Z: 6 6.259 1.835 0.239 0.657 1.000 0.800 O 1.064 Z: 9 5.656 1.868 0.329 0.763 1.000 0.625 CB 0.638 10 residues pruned to eliminate duplicates Z: 16 8.839 1.728 0.882 0.299 0.733 0.467 CB 1.197 8 residues pruned to eliminate duplicates Z: 7 5.846 1.688 0.156 0.461 1.000 0.500 CB 1.272 Z: 9 4.771 1.578 0.481 0.785 0.750 0.625 CB 0.748 6 residues pruned to eliminate duplicates Z: 8 4.181 1.757 0.123 0.568 0.857 0.429 CB 0.875 Z: 11 13.546 1.879 0.532 0.899 1.000 0.900 CB 1.063 9 residues pruned to eliminate duplicates Z: 13 9.771 1.754 0.606 0.804 0.917 0.750 CB 0.838 10 residues pruned to eliminate duplicates Z: 12 6.293 1.699 0.217 0.352 0.909 0.545 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 2.434 1.871 0.682 0.542 0.714 0.571 CB 0.393 8 residues pruned to eliminate duplicates Z: 11 17.958 2.220 0.750 0.734 0.800 0.600 CB 1.481 11 residues pruned to eliminate duplicates Z: 9 6.040 1.852 0.111 0.359 0.875 0.375 CB 1.381 7 residues pruned to eliminate duplicates Z: 10 14.509 2.178 0.416 0.815 1.000 0.778 CB 1.193 10 residues pruned to eliminate duplicates Z: 11 3.094 1.731 0.268 0.252 0.500 0.300 CB 1.184 Z: 12 9.361 1.569 0.591 0.757 0.909 0.818 O 0.990 12 residues pruned to eliminate duplicates Z: 6 2.937 1.373 0.750 0.379 0.800 0.200 N 0.777 Z: 18 4.207 1.588 0.184 0.267 0.706 0.353 CB 1.002 Z: 11 19.557 1.966 0.714 0.894 1.000 0.900 CB 1.316 11 residues pruned to eliminate duplicates Z: 21 12.109 1.867 0.328 0.446 0.800 0.400 CB 1.443 29 residues pruned to eliminate duplicates Z: 8 5.924 1.411 0.400 0.616 1.000 0.571 CB 1.015 Z: 8 10.707 1.823 0.028 0.867 1.000 0.714 O 1.579 8 residues pruned to eliminate duplicates Z: 11 18.698 2.024 0.459 0.803 1.000 0.700 CB 1.537 11 residues pruned to eliminate duplicates Z: 6 3.977 1.493 0.128 0.744 1.000 0.800 CB 0.849 Z: 6 5.265 1.754 0.636 0.461 1.000 0.400 CB 0.854 5 residues pruned to eliminate duplicates Z: 10 3.234 1.480 0.567 0.250 0.556 0.333 N 1.116 5 residues pruned to eliminate duplicates Z: 6 3.164 1.579 -0.160 0.458 1.000 0.600 CB 1.113 6 1.903 1.363 0.722 0.298 0.600 0.400 N 0.757 ? Z: 8 9.110 1.858 -0.086 0.854 1.000 0.857 O 1.498 8 residues pruned to eliminate duplicates Z: 22 11.033 1.837 0.412 0.434 0.857 0.429 CB 1.159 30 residues pruned to eliminate duplicates Z: 12 4.974 1.555 0.320 0.285 0.818 0.455 N 1.138 10 residues pruned to eliminate duplicates Z: 24 9.234 1.744 0.304 0.365 0.826 0.391 CB 1.184 24 residues pruned to eliminate duplicates Z: 7 4.805 1.286 0.836 0.433 0.833 0.500 CB 1.069 Z: 6 3.571 1.654 0.252 0.279 0.800 0.200 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 5.158 1.514 0.147 0.489 1.000 0.500 CB 1.226 Z: 13 6.425 1.788 0.450 0.477 0.667 0.333 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 3.682 1.489 0.444 0.341 0.714 0.429 O 1.078 8 residues pruned to eliminate duplicates Z: 15 10.221 1.664 0.416 0.537 0.857 0.429 CB 1.305 15 residues pruned to eliminate duplicates Z: 6 4.799 1.604 0.571 0.445 0.800 0.600 CB 1.127 Using tripeptides from previous cycle as seeds Z: 7 5.301 1.443 0.816 0.706 0.667 0.667 N 1.028 7 residues pruned to eliminate duplicates Z: 7 6.649 1.624 0.330 0.588 0.833 0.500 N 1.386 7 residues pruned to eliminate duplicates Z: 6 3.758 1.605 0.325 0.579 0.600 0.400 N 1.220 6 residues pruned to eliminate duplicates Z: 8 5.990 1.560 0.510 0.606 0.714 0.429 N 1.217 8 residues pruned to eliminate duplicates Z: 7 5.652 1.636 0.566 0.494 0.833 0.333 N 1.087 7 residues pruned to eliminate duplicates Z: 9 8.692 1.525 0.676 0.554 1.000 0.125 N 1.141 9 residues pruned to eliminate duplicates Z: 10 5.839 1.344 0.622 0.627 1.000 0.444 N 0.792 10 residues pruned to eliminate duplicates Z: 6 4.805 1.462 0.517 0.509 0.800 0.200 O 1.200 6 residues pruned to eliminate duplicates Z: 6 10.032 1.836 0.444 0.768 1.000 0.800 CB 1.335 Z: 6 3.748 1.595 0.333 0.366 0.800 0.200 CB 1.138 5 residues pruned to eliminate duplicates Z: 16 29.603 2.069 0.844 0.869 0.933 0.867 CB 1.568 16 residues pruned to eliminate duplicates Z: 11 15.529 2.001 0.546 0.750 0.900 0.800 CB 1.412 11 residues pruned to eliminate duplicates Z: 13 16.606 2.150 0.809 0.591 0.750 0.500 CB 1.507 13 residues pruned to eliminate duplicates Z: 28 13.633 1.864 0.532 0.443 0.704 0.444 CB 1.384 46 residues pruned to eliminate duplicates Z: 29 23.734 1.947 0.509 0.649 0.893 0.714 CB 1.488 29 residues pruned to eliminate duplicates Z: 22 23.709 1.986 0.584 0.759 0.905 0.810 CB 1.444 22 residues pruned to eliminate duplicates Z: 20 25.045 2.030 0.743 0.687 0.947 0.526 CB 1.443 20 residues pruned to eliminate duplicates Z: 21 26.164 2.073 0.699 0.747 0.850 0.550 CB 1.567 21 residues pruned to eliminate duplicates Z: 22 22.813 1.979 0.611 0.724 0.905 0.476 CB 1.410 22 residues pruned to eliminate duplicates Z: 22 26.155 2.050 0.660 0.772 0.905 0.524 CB 1.457 22 residues pruned to eliminate duplicates Z: 23 23.100 1.974 0.673 0.719 0.864 0.591 CB 1.417 23 residues pruned to eliminate duplicates Z: 20 24.169 2.001 0.720 0.736 0.895 0.684 CB 1.457 20 residues pruned to eliminate duplicates Z: 30 23.592 1.930 0.615 0.597 0.931 0.621 CB 1.376 30 residues pruned to eliminate duplicates Z: 15 12.492 1.904 0.522 0.593 0.857 0.143 CB 1.230 15 residues pruned to eliminate duplicates Z: 22 27.820 1.979 0.819 0.700 0.952 0.571 CB 1.476 22 residues pruned to eliminate duplicates Z: 26 23.187 1.968 0.623 0.609 0.920 0.600 CB 1.423 26 residues pruned to eliminate duplicates Z: 6 2.438 1.824 -0.021 0.384 0.600 0.200 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 7.085 1.815 0.306 0.298 0.889 0.222 CB 1.404 8 residues pruned to eliminate duplicates Z: 6 3.226 1.535 0.324 0.368 0.800 0.200 N 1.022 Z: 7 5.701 1.798 0.089 0.448 1.000 0.333 CB 1.254 Z: 6 3.571 1.620 0.218 0.438 1.000 0.800 CB 0.863 2 residues pruned to eliminate duplicates Z: 7 3.201 1.462 0.009 0.467 1.000 0.500 N 0.917 Z: 10 17.871 2.278 0.654 0.697 0.778 0.556 CB 1.698 11 residues pruned to eliminate duplicates Z: 12 22.920 2.129 0.606 0.729 1.000 0.364 CB 1.645 12 residues pruned to eliminate duplicates Z: 18 19.760 2.113 0.536 0.576 0.941 0.647 CB 1.458 25 residues pruned to eliminate duplicates Z: 9 20.518 2.267 0.701 0.859 1.000 0.625 CB 1.384 9 residues pruned to eliminate duplicates Z: 10 15.968 2.273 0.400 0.799 0.778 0.444 CB 1.656 10 residues pruned to eliminate duplicates Z: 19 13.225 2.057 0.342 0.465 0.833 0.611 CB 1.405 19 residues pruned to eliminate duplicates Z: 11 22.647 2.296 0.630 0.780 0.900 0.400 CB 1.661 11 residues pruned to eliminate duplicates Z: 19 11.486 1.909 0.607 0.360 0.889 0.444 CB 1.155 19 residues pruned to eliminate duplicates Z: 18 19.097 2.056 0.588 0.556 0.941 0.471 CB 1.429 18 residues pruned to eliminate duplicates Z: 18 18.894 2.082 0.531 0.549 0.941 0.529 CB 1.457 18 residues pruned to eliminate duplicates Z: 9 7.276 1.574 0.865 0.353 0.750 0.125 N 1.369 9 residues pruned to eliminate duplicates Z: 14 6.766 1.946 0.299 0.294 0.846 0.308 CB 1.105 14 residues pruned to eliminate duplicates Z: 18 18.949 2.117 0.687 0.495 0.941 0.529 CB 1.375 18 residues pruned to eliminate duplicates Z: 20 13.180 2.018 0.466 0.385 0.895 0.368 CB 1.291 20 residues pruned to eliminate duplicates Z: 10 13.351 2.088 0.526 0.729 0.889 0.333 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 13.091 2.273 0.584 0.729 0.625 0.500 N 1.674 9 residues pruned to eliminate duplicates Z: 11 15.209 2.084 0.587 0.719 0.900 0.600 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 19.074 2.132 0.816 0.744 0.900 0.700 CB 1.392 12 residues pruned to eliminate duplicates Z: 12 17.081 1.994 0.640 0.824 1.000 0.545 CB 1.190 12 residues pruned to eliminate duplicates Z: 12 16.637 2.048 0.638 0.709 0.909 0.636 CB 1.360 12 residues pruned to eliminate duplicates Z: 16 12.958 1.884 0.541 0.609 0.800 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 21 14.143 1.887 0.397 0.566 1.000 0.700 CB 1.125 21 residues pruned to eliminate duplicates Z: 10 7.853 1.819 0.764 0.316 0.778 0.444 CB 1.285 10 residues pruned to eliminate duplicates Z: 25 20.449 2.027 0.502 0.633 0.958 0.750 CB 1.263 24 residues pruned to eliminate duplicates Z: 13 18.886 1.961 0.778 0.887 1.000 0.750 CB 1.127 13 residues pruned to eliminate duplicates Z: 35 17.277 1.988 0.380 0.494 0.794 0.559 CB 1.368 31 residues pruned to eliminate duplicates Z: 11 20.366 2.010 0.854 0.770 0.900 0.700 CB 1.511 11 residues pruned to eliminate duplicates Z: 27 18.518 1.903 0.629 0.547 0.808 0.615 CB 1.385 27 residues pruned to eliminate duplicates Z: 35 20.945 1.957 0.595 0.546 0.853 0.559 CB 1.290 36 residues pruned to eliminate duplicates Z: 11 22.169 1.991 0.872 0.872 1.000 0.800 CB 1.371 11 residues pruned to eliminate duplicates Z: 23 19.280 2.025 0.330 0.638 0.955 0.591 CB 1.404 23 residues pruned to eliminate duplicates Z: 16 14.780 1.944 0.511 0.617 0.867 0.533 CB 1.342 16 residues pruned to eliminate duplicates Z: 25 16.463 1.997 0.355 0.597 0.958 0.708 CB 1.181 25 residues pruned to eliminate duplicates Z: 22 17.844 2.039 0.462 0.609 0.952 0.619 CB 1.237 22 residues pruned to eliminate duplicates Z: 22 17.855 2.017 0.476 0.666 0.905 0.667 CB 1.240 22 residues pruned to eliminate duplicates Z: 26 17.940 1.955 0.514 0.628 0.880 0.600 CB 1.221 26 residues pruned to eliminate duplicates Z: 24 22.215 2.053 0.544 0.650 1.000 0.522 CB 1.271 24 residues pruned to eliminate duplicates Z: 22 20.560 2.041 0.523 0.690 0.952 0.810 CB 1.273 22 residues pruned to eliminate duplicates Z: 23 19.867 1.987 0.516 0.621 0.955 0.636 CB 1.314 23 residues pruned to eliminate duplicates Z: 23 19.626 2.042 0.493 0.690 0.955 0.682 CB 1.208 23 residues pruned to eliminate duplicates Z: 22 22.492 2.061 0.573 0.665 0.952 0.667 CB 1.364 22 residues pruned to eliminate duplicates Z: 22 16.999 2.039 0.458 0.656 0.857 0.619 CB 1.259 22 residues pruned to eliminate duplicates Z: 40 14.560 1.968 0.404 0.388 0.744 0.436 CB 1.277 46 residues pruned to eliminate duplicates Z: 10 10.080 1.847 0.261 0.736 1.000 0.778 CB 1.168 10 residues pruned to eliminate duplicates Z: 35 24.202 2.068 0.590 0.590 0.824 0.676 CB 1.407 35 residues pruned to eliminate duplicates Z: 40 23.105 2.019 0.453 0.570 0.872 0.615 CB 1.351 37 residues pruned to eliminate duplicates Z: 9 16.608 2.168 0.432 0.802 0.875 0.625 CB 1.660 9 residues pruned to eliminate duplicates Z: 46 19.418 2.005 0.508 0.469 0.778 0.533 CB 1.270 46 residues pruned to eliminate duplicates Z: 35 19.314 1.991 0.453 0.506 0.882 0.618 CB 1.289 35 residues pruned to eliminate duplicates Z: 13 14.996 1.945 0.776 0.541 0.917 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 13 12.983 2.026 0.677 0.572 0.833 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 21 15.495 2.019 0.491 0.513 0.750 0.450 CB 1.515 27 residues pruned to eliminate duplicates Z: 18 10.281 2.006 0.330 0.481 0.765 0.412 CB 1.245 18 residues pruned to eliminate duplicates Z: 21 11.238 2.005 0.378 0.407 0.750 0.400 CB 1.337 21 residues pruned to eliminate duplicates Z: 21 12.563 2.037 0.488 0.448 0.700 0.500 CB 1.397 21 residues pruned to eliminate duplicates Z: 36 18.941 2.008 0.515 0.516 0.771 0.486 CB 1.343 36 residues pruned to eliminate duplicates Z: 36 22.535 2.061 0.603 0.598 0.857 0.686 CB 1.225 36 residues pruned to eliminate duplicates Z: 21 8.205 1.895 0.477 0.340 0.650 0.300 CB 1.200 21 residues pruned to eliminate duplicates 8 1.991 1.812 0.074 0.071 0.714 0.143 CB 0.948 ? Z: 26 10.343 1.896 0.429 0.402 0.680 0.480 CB 1.244 26 residues pruned to eliminate duplicates Z: 25 8.955 1.906 0.194 0.377 0.708 0.500 CB 1.292 25 residues pruned to eliminate duplicates Z: 8 2.023 1.819 0.287 0.167 0.571 0.429 CB 0.857 Z: 7 2.142 1.823 0.214 0.463 0.500 0.333 CB 0.821 7 residues pruned to eliminate duplicates Z: 18 6.148 1.806 0.280 0.177 0.765 0.353 CB 1.246 26 residues pruned to eliminate duplicates Z: 16 7.792 1.898 0.641 0.335 0.733 0.400 CB 1.055 16 residues pruned to eliminate duplicates Z: 15 8.046 2.004 0.471 0.256 0.714 0.214 CB 1.350 15 residues pruned to eliminate duplicates Z: 14 6.654 2.031 0.326 0.256 0.692 0.385 CB 1.309 14 residues pruned to eliminate duplicates Z: 12 5.275 1.777 0.688 0.286 0.545 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 13 4.296 1.990 0.347 0.114 0.667 0.167 CB 1.131 13 residues pruned to eliminate duplicates Z: 15 8.118 1.967 0.558 0.357 0.714 0.357 CB 1.156 15 residues pruned to eliminate duplicates Z: 14 6.545 1.941 0.508 0.185 0.692 0.231 CB 1.308 14 residues pruned to eliminate duplicates Z: 14 9.235 1.986 0.727 0.297 0.769 0.385 CB 1.219 14 residues pruned to eliminate duplicates Z: 9 6.030 2.123 0.314 0.268 0.750 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 24 9.382 1.911 0.455 0.267 0.739 0.304 CB 1.242 24 residues pruned to eliminate duplicates Z: 11 7.049 1.955 0.555 0.372 0.800 0.400 CB 1.051 11 residues pruned to eliminate duplicates Z: 28 14.243 1.847 0.578 0.391 0.741 0.444 CB 1.424 35 residues pruned to eliminate duplicates Z: 6 2.915 1.545 0.398 0.590 0.600 0.400 O 0.922 6 residues pruned to eliminate duplicates Z: 24 14.248 1.876 0.401 0.483 0.913 0.522 CB 1.260 24 residues pruned to eliminate duplicates Z: 8 3.455 1.873 0.623 0.293 0.571 0.286 CB 0.948 8 residues pruned to eliminate duplicates Z: 14 7.531 1.838 0.451 0.538 0.769 0.462 CB 0.981 14 residues pruned to eliminate duplicates Z: 17 10.782 1.787 0.574 0.598 0.812 0.562 CB 1.074 17 residues pruned to eliminate duplicates Z: 13 11.228 1.855 0.664 0.476 0.750 0.417 CB 1.434 13 residues pruned to eliminate duplicates Z: 14 11.471 1.677 0.514 0.604 0.846 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 18 14.282 1.832 0.625 0.571 0.765 0.471 CB 1.420 18 residues pruned to eliminate duplicates Z: 11 13.252 1.930 0.520 0.659 0.900 0.500 N 1.370 11 residues pruned to eliminate duplicates Z: 15 8.495 1.868 0.471 0.507 0.714 0.571 CB 1.149 15 residues pruned to eliminate duplicates Z: 15 10.617 1.822 0.638 0.541 0.643 0.429 CB 1.421 15 residues pruned to eliminate duplicates Z: 25 14.638 1.908 0.532 0.597 0.750 0.417 CB 1.242 25 residues pruned to eliminate duplicates Z: 24 12.222 1.856 0.750 0.509 0.739 0.565 CB 1.052 24 residues pruned to eliminate duplicates Z: 10 8.245 2.023 0.338 0.499 0.889 0.333 CB 1.143 Z: 6 3.054 1.403 0.582 0.229 0.800 0.200 O 1.054 7 residues pruned to eliminate duplicates Z: 6 6.471 1.933 0.841 0.272 0.800 0.800 CB 1.317 7 residues pruned to eliminate duplicates Z: 6 5.584 1.643 0.671 0.431 0.800 0.800 N 1.220 6 residues pruned to eliminate duplicates Z: 8 13.358 2.121 0.399 0.686 0.857 0.857 CB 1.674 16 residues pruned to eliminate duplicates Z: 8 14.009 2.159 0.559 0.613 0.857 0.857 CB 1.648 8 residues pruned to eliminate duplicates Z: 9 12.921 2.035 0.694 0.660 0.875 0.750 CB 1.305 9 residues pruned to eliminate duplicates Z: 24 14.102 1.906 0.438 0.592 0.826 0.609 CB 1.189 24 residues pruned to eliminate duplicates Z: 20 16.469 1.921 0.535 0.594 0.842 0.421 CB 1.391 20 residues pruned to eliminate duplicates Z: 27 11.526 1.841 0.418 0.446 0.846 0.462 CB 1.081 27 residues pruned to eliminate duplicates Z: 9 12.359 1.863 0.989 0.393 1.000 0.625 CB 1.319 Z: 6 8.673 1.879 0.899 0.289 0.800 0.200 N 1.722 7 residues pruned to eliminate duplicates Z: 7 6.674 1.835 0.376 0.665 0.667 0.333 O 1.389 7 residues pruned to eliminate duplicates Z: 7 10.463 1.781 0.483 0.726 0.833 0.500 CB 1.583 8 residues pruned to eliminate duplicates Z: 8 12.904 1.847 0.407 0.863 1.000 0.714 CB 1.377 7 residues pruned to eliminate duplicates Z: 9 12.707 1.720 0.424 0.895 1.000 0.875 N 1.314 9 residues pruned to eliminate duplicates Z: 7 11.014 1.782 0.292 0.857 1.000 0.833 N 1.439 7 residues pruned to eliminate duplicates Z: 6 9.190 1.885 0.500 0.675 0.800 0.600 C 1.547 6 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 18 B: 8 C: 7 D: 10 E: 11 F: 17 G: 22 H: 82 I: 9 CC for partial structure against native data = 25.51 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.645, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.772 for dens.mod. cycle 2 = 0.300, Contrast = 0.835, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.843, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.842, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.838, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.836, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.832, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.830, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1103 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 19.854 1.862 0.580 0.822 1.000 0.857 CB 1.365 B: 9 9.421 1.945 0.300 0.849 1.000 0.875 CB 0.976 C: 7 16.862 1.955 0.832 0.839 1.000 0.833 N 1.436 D: 19 31.393 1.984 0.934 0.914 0.944 0.722 CB 1.444 8 residues pruned to eliminate duplicates E: 6 6.252 1.863 0.747 0.490 0.600 0.600 N 1.446 F: 13 17.190 2.016 0.287 0.820 1.000 0.667 CB 1.449 13 residues pruned to eliminate duplicates G: 10 7.275 1.969 0.295 0.606 0.778 0.556 CB 1.105 H: 16 25.925 2.076 0.614 0.908 1.000 0.867 CB 1.418 16 residues pruned to eliminate duplicates I: 11 5.405 2.055 0.354 0.424 0.800 0.500 CB 0.831 J: 11 14.411 2.003 0.326 0.708 0.900 0.600 CB 1.578 K: 12 15.890 2.139 0.300 0.746 0.818 0.455 CB 1.691 10 residues pruned to eliminate duplicates L: 11 11.500 1.945 0.860 0.419 1.000 0.400 CB 1.094 M: 8 6.219 1.786 0.428 0.744 0.857 0.857 CB 0.864 8 residues pruned to eliminate duplicates N: 13 17.533 2.083 0.514 0.795 0.917 0.750 CB 1.352 13 residues pruned to eliminate duplicates O: 6 10.558 2.202 0.333 0.871 1.000 0.800 CB 1.173 P: 10 11.502 1.808 0.612 0.781 1.000 0.778 CB 1.027 9 residues pruned to eliminate duplicates Q: 15 19.566 1.972 0.895 0.816 0.857 0.500 CB 1.241 15 residues pruned to eliminate duplicates R: 14 9.827 1.745 0.381 0.501 0.923 0.538 CB 1.225 6 residues pruned to eliminate duplicates S: 11 14.214 2.147 0.666 0.631 0.700 0.500 CB 1.588 11 residues pruned to eliminate duplicates T: 7 6.124 1.950 0.404 0.342 0.833 0.333 CB 1.301 U: 11 9.544 1.909 0.272 0.667 0.900 0.600 CB 1.184 8 residues pruned to eliminate duplicates V: 9 11.900 1.949 0.535 0.670 0.875 0.625 CB 1.374 12 residues pruned to eliminate duplicates W: 12 9.825 1.462 0.721 0.827 0.909 0.636 CB 0.976 X: 12 14.938 2.087 0.407 0.760 0.727 0.545 CB 1.674 13 residues pruned to eliminate duplicates Y: 11 15.319 2.000 0.859 0.801 1.000 0.800 CB 1.001 11 residues pruned to eliminate duplicates Z: 10 20.836 2.220 0.421 0.884 1.000 0.778 CB 1.590 10 residues pruned to eliminate duplicates Z: 19 16.592 2.030 0.559 0.472 0.889 0.500 CB 1.430 12 residues pruned to eliminate duplicates Z: 8 7.477 1.893 0.458 0.472 0.857 0.714 CB 1.228 Z: 12 16.325 1.999 0.483 0.794 0.818 0.727 N 1.568 12 residues pruned to eliminate duplicates Z: 11 18.405 1.920 0.649 0.878 0.900 0.600 CB 1.483 11 residues pruned to eliminate duplicates Z: 16 29.176 2.078 0.775 0.899 0.933 0.800 CB 1.563 16 residues pruned to eliminate duplicates Z: 10 10.541 1.896 0.415 0.717 0.778 0.667 N 1.383 Z: 11 14.895 2.056 0.459 0.855 0.900 0.700 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 10.725 1.937 0.989 0.725 0.750 0.125 CB 1.071 8 residues pruned to eliminate duplicates Z: 9 8.136 1.870 0.371 0.841 0.875 0.750 CB 0.957 Z: 14 3.562 1.780 0.505 0.123 0.538 0.308 CB 1.100 14 residues pruned to eliminate duplicates Z: 9 12.728 1.926 0.350 0.860 1.000 0.750 CA 1.273 9 residues pruned to eliminate duplicates Z: 7 9.349 1.989 0.249 0.801 0.833 0.667 CB 1.417 7 residues pruned to eliminate duplicates Z: 14 21.848 2.154 0.424 0.728 1.000 0.692 CB 1.609 14 residues pruned to eliminate duplicates Z: 21 8.513 1.848 0.573 0.315 0.700 0.450 CB 1.148 7 residues pruned to eliminate duplicates Z: 9 12.868 1.960 0.243 0.766 1.000 0.875 CB 1.474 9 residues pruned to eliminate duplicates Z: 10 12.853 1.839 0.277 0.870 1.000 0.778 CB 1.331 10 residues pruned to eliminate duplicates Z: 8 11.301 1.802 0.618 0.686 1.000 0.286 CB 1.236 Z: 11 5.937 1.819 0.210 0.430 0.800 0.700 CB 1.147 Z: 9 4.927 1.807 0.273 0.366 0.750 0.250 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 9.352 1.873 0.384 0.792 0.750 0.625 CB 1.317 6 residues pruned to eliminate duplicates Z: 9 11.523 1.773 0.790 0.770 0.875 0.750 CB 1.156 17 residues pruned to eliminate duplicates Z: 11 14.159 1.720 0.454 0.787 1.000 0.700 N 1.391 Z: 7 6.736 1.956 0.681 0.410 0.833 0.500 CB 1.103 Z: 6 6.128 1.990 0.382 0.831 1.000 0.800 CB 0.749 Z: 17 27.050 2.035 0.760 0.874 1.000 0.812 CB 1.373 16 residues pruned to eliminate duplicates Z: 9 4.031 1.864 0.205 0.358 0.625 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 10 16.386 1.941 0.615 0.752 0.889 0.444 CB 1.566 9 residues pruned to eliminate duplicates Z: 10 11.042 1.641 0.392 0.678 1.000 0.333 CB 1.368 10 residues pruned to eliminate duplicates Z: 9 13.712 1.824 0.403 0.841 0.875 0.875 O 1.614 Z: 13 7.255 1.842 0.198 0.460 0.917 0.417 CB 1.079 13 residues pruned to eliminate duplicates Z: 7 2.266 1.811 0.341 0.473 0.667 0.500 CB 0.587 Z: 11 5.884 1.891 0.162 0.469 0.900 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 18 14.649 2.066 0.649 0.505 0.824 0.529 CB 1.260 18 residues pruned to eliminate duplicates Z: 14 4.946 1.653 -0.039 0.349 0.846 0.538 CB 1.202 11 residues pruned to eliminate duplicates Z: 16 26.527 1.992 0.782 0.916 1.000 0.933 CB 1.363 16 residues pruned to eliminate duplicates Z: 9 15.790 1.927 0.518 0.847 0.875 0.750 CB 1.619 10 residues pruned to eliminate duplicates Z: 8 13.233 2.003 0.392 0.839 1.000 0.714 CB 1.340 8 residues pruned to eliminate duplicates Z: 6 4.870 1.943 -0.094 0.564 0.800 0.800 CB 1.454 Z: 14 12.349 2.123 0.345 0.505 0.923 0.538 CB 1.293 14 residues pruned to eliminate duplicates Z: 7 5.457 1.811 0.483 0.458 0.667 0.500 N 1.299 Z: 8 9.389 1.485 0.986 0.801 0.857 0.571 CB 1.079 Z: 7 3.786 1.457 0.518 0.428 0.667 0.333 O 1.130 7 residues pruned to eliminate duplicates Z: 9 10.265 1.630 0.897 0.739 0.750 0.375 CB 1.263 9 residues pruned to eliminate duplicates Z: 6 4.321 1.816 0.431 0.828 0.800 0.600 CB 0.700 Z: 9 4.280 1.858 -0.038 0.261 0.750 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 14 27.710 2.049 0.894 0.897 1.000 0.846 CB 1.418 14 residues pruned to eliminate duplicates Z: 8 12.186 1.908 0.330 0.783 1.000 0.714 N 1.415 9 residues pruned to eliminate duplicates Z: 7 2.518 1.932 0.535 0.232 0.500 0.333 CB 0.947 Z: 8 18.279 2.028 0.977 0.866 0.857 0.714 CB 1.472 17 residues pruned to eliminate duplicates Z: 35 18.017 1.940 0.366 0.488 0.882 0.559 CB 1.338 25 residues pruned to eliminate duplicates Z: 20 13.095 1.956 0.566 0.427 0.789 0.474 CB 1.341 20 residues pruned to eliminate duplicates Z: 6 3.614 1.681 0.111 0.830 1.000 0.400 CB 0.650 Z: 14 5.979 1.707 0.304 0.323 0.846 0.308 CB 1.070 Z: 15 24.979 2.082 0.638 0.873 0.929 0.643 CB 1.534 15 residues pruned to eliminate duplicates Z: 6 2.334 1.840 0.196 0.479 0.800 0.400 CB 0.606 Z: 15 11.265 2.053 0.333 0.444 0.786 0.357 CB 1.483 15 residues pruned to eliminate duplicates Z: 9 9.841 1.650 0.708 0.745 0.875 0.500 N 1.134 Z: 19 24.013 1.905 0.702 0.822 0.944 0.667 CB 1.398 19 residues pruned to eliminate duplicates Z: 8 5.172 1.945 0.587 0.351 0.571 0.429 CB 1.302 Z: 9 6.356 1.954 0.142 0.430 0.875 0.125 CB 1.238 6 0.456 1.673 0.061 0.676 0.800 0.600 CB 0.122 ? Z: 10 13.522 1.871 0.625 0.850 0.889 0.667 CB 1.236 9 residues pruned to eliminate duplicates Z: 17 8.612 1.862 0.404 0.502 0.812 0.562 CB 1.012 Z: 7 7.776 1.744 0.544 0.546 1.000 0.500 CB 1.128 Z: 17 10.620 1.881 0.565 0.395 0.812 0.562 CB 1.240 18 residues pruned to eliminate duplicates Z: 13 20.799 2.056 0.474 0.820 1.000 0.667 CB 1.501 13 residues pruned to eliminate duplicates Z: 33 25.204 2.112 0.490 0.544 0.875 0.500 CB 1.550 45 residues pruned to eliminate duplicates Z: 6 3.883 1.379 0.428 0.479 1.000 0.600 O 0.900 Z: 9 4.481 1.300 0.220 0.833 0.875 0.625 N 0.856 Z: 9 4.496 1.605 0.388 0.200 0.750 0.375 O 1.359 10 residues pruned to eliminate duplicates Z: 7 3.890 1.666 0.157 0.728 1.000 0.500 CB 0.671 Z: 42 21.653 2.055 0.474 0.450 0.854 0.488 CB 1.377 43 residues pruned to eliminate duplicates Z: 7 5.401 1.974 0.440 0.660 1.000 0.667 CB 0.668 7 residues pruned to eliminate duplicates Z: 8 7.380 1.945 0.667 0.842 1.000 0.857 CB 0.641 Z: 7 3.782 1.526 0.264 0.385 0.833 0.333 CB 1.085 Z: 21 11.548 1.965 0.398 0.472 0.700 0.450 CB 1.381 21 residues pruned to eliminate duplicates Z: 9 8.875 1.938 0.663 0.712 0.750 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 17 4.571 1.685 0.661 0.269 0.438 0.250 CB 1.214 Z: 9 9.548 1.517 0.926 0.798 0.875 0.750 CB 1.017 10 residues pruned to eliminate duplicates Z: 8 6.623 1.909 0.319 0.822 1.000 0.571 CB 0.752 8 residues pruned to eliminate duplicates Z: 6 5.477 1.597 0.281 0.452 1.000 0.800 CA 1.257 8 residues pruned to eliminate duplicates 9 1.794 1.501 0.001 0.300 0.625 0.375 N 0.844 ? Z: 7 4.180 1.466 0.612 0.330 1.000 0.667 N 0.870 Z: 17 4.047 1.634 0.215 0.338 0.875 0.625 CB 0.695 17 residues pruned to eliminate duplicates Z: 23 6.122 1.722 0.273 0.322 0.591 0.364 CB 1.225 22 residues pruned to eliminate duplicates Z: 10 20.419 1.927 1.115 0.840 1.000 0.778 CB 1.247 10 residues pruned to eliminate duplicates Z: 15 8.746 1.854 0.550 0.247 0.786 0.357 CB 1.385 16 residues pruned to eliminate duplicates Z: 7 6.758 1.968 0.231 0.406 1.000 0.167 CB 1.256 Z: 11 4.447 1.600 0.416 0.267 0.800 0.400 CB 1.013 11 residues pruned to eliminate duplicates Z: 9 3.744 1.749 0.243 0.382 0.625 0.250 N 1.105 8 residues pruned to eliminate duplicates Z: 14 9.006 1.753 0.734 0.434 0.692 0.538 CB 1.271 14 residues pruned to eliminate duplicates Z: 7 4.327 1.905 0.193 0.540 0.833 0.667 CB 0.897 7 residues pruned to eliminate duplicates Z: 8 5.526 1.400 0.696 0.451 0.857 0.429 CB 1.079 Z: 6 2.691 1.704 0.429 0.328 0.800 0.600 CB 0.746 5 residues pruned to eliminate duplicates Z: 12 16.250 2.053 0.698 0.728 0.818 0.636 CB 1.399 12 residues pruned to eliminate duplicates Z: 7 3.436 1.763 0.095 0.252 0.667 0.500 CB 1.450 Z: 17 10.950 1.833 0.502 0.663 0.812 0.438 CB 1.052 17 residues pruned to eliminate duplicates 7 0.953 1.379 0.278 0.198 0.833 0.167 CB 0.379 ? Z: 17 18.192 2.000 0.538 0.542 0.938 0.438 CB 1.514 17 residues pruned to eliminate duplicates Z: 14 16.351 2.080 0.539 0.679 0.846 0.615 CB 1.420 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 35.777 2.055 0.927 0.882 1.000 0.765 CB 1.586 19 residues pruned to eliminate duplicates Z: 17 34.059 2.037 0.839 0.926 1.000 0.875 CB 1.594 17 residues pruned to eliminate duplicates Z: 15 16.135 1.851 0.752 0.554 0.857 0.500 CB 1.473 12 residues pruned to eliminate duplicates Z: 17 35.157 2.059 0.950 0.902 1.000 0.750 CB 1.561 21 residues pruned to eliminate duplicates Z: 17 29.108 2.010 0.969 0.910 0.938 0.625 CB 1.391 17 residues pruned to eliminate duplicates Z: 19 25.695 1.962 0.795 0.756 1.000 0.556 CB 1.369 19 residues pruned to eliminate duplicates Z: 20 21.616 1.899 0.817 0.651 0.895 0.421 CB 1.396 20 residues pruned to eliminate duplicates Z: 27 15.570 1.789 0.673 0.399 0.846 0.423 N 1.341 27 residues pruned to eliminate duplicates Z: 17 29.359 1.924 1.076 0.862 1.000 0.500 CB 1.349 17 residues pruned to eliminate duplicates Z: 16 34.623 2.119 0.998 0.912 1.000 0.733 CB 1.496 28 residues pruned to eliminate duplicates Z: 16 29.574 2.114 0.894 0.862 1.000 0.733 CB 1.400 16 residues pruned to eliminate duplicates Z: 19 21.110 2.000 0.668 0.698 0.889 0.611 CB 1.401 19 residues pruned to eliminate duplicates Z: 20 13.230 1.767 0.661 0.599 0.789 0.421 CB 1.192 20 residues pruned to eliminate duplicates Z: 13 13.617 1.874 0.367 0.683 1.000 0.667 CB 1.297 13 residues pruned to eliminate duplicates Z: 19 22.626 1.965 0.911 0.756 0.889 0.667 CB 1.272 19 residues pruned to eliminate duplicates Z: 13 10.793 1.912 0.539 0.624 0.667 0.417 CB 1.414 13 residues pruned to eliminate duplicates Z: 10 5.721 1.688 0.585 0.400 0.778 0.333 CB 1.019 10 residues pruned to eliminate duplicates Z: 9 9.664 1.763 0.487 0.490 1.000 0.250 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 10.203 1.594 0.833 0.687 1.000 0.250 N 1.040 10 residues pruned to eliminate duplicates Z: 8 12.220 1.537 1.065 0.845 0.857 0.429 N 1.263 8 residues pruned to eliminate duplicates Z: 7 12.160 1.689 0.723 0.753 1.000 0.667 N 1.362 7 residues pruned to eliminate duplicates Z: 8 12.030 1.696 0.716 0.727 1.000 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 3.957 1.292 0.561 0.397 0.875 0.625 CB 0.883 Z: 8 6.538 1.308 0.520 0.809 1.000 0.857 CB 0.949 Z: 9 13.494 1.662 0.908 0.857 1.000 0.500 CB 1.109 10 residues pruned to eliminate duplicates Z: 9 13.347 1.557 0.970 0.815 1.000 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 11.910 1.534 0.820 0.762 1.000 0.714 O 1.278 8 residues pruned to eliminate duplicates Z: 9 7.917 1.702 0.593 0.606 0.750 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 9 8.310 1.723 0.774 0.677 0.625 0.250 CB 1.307 9 residues pruned to eliminate duplicates Z: 9 10.579 1.683 0.799 0.723 0.875 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 14 8.586 1.530 0.609 0.583 0.846 0.462 CB 1.056 14 residues pruned to eliminate duplicates Z: 10 8.154 1.638 0.630 0.733 0.778 0.667 CB 1.062 10 residues pruned to eliminate duplicates Z: 9 5.433 1.796 0.352 0.388 0.875 0.625 CB 1.017 Z: 6 4.519 1.928 -0.032 0.590 0.800 0.600 CB 1.242 6 residues pruned to eliminate duplicates Z: 14 8.716 1.962 0.374 0.182 0.846 0.462 N 1.553 23 residues pruned to eliminate duplicates Z: 14 6.775 1.925 0.412 0.147 0.769 0.308 CB 1.388 14 residues pruned to eliminate duplicates Z: 6 4.684 1.449 0.499 0.609 1.000 0.600 CA 0.869 Z: 7 4.169 1.867 0.123 0.353 0.833 0.667 CB 1.141 4 residues pruned to eliminate duplicates Z: 13 17.544 2.008 0.489 0.752 0.917 0.500 CB 1.475 13 residues pruned to eliminate duplicates Z: 12 26.241 2.098 0.636 0.808 1.000 0.545 CB 1.762 18 residues pruned to eliminate duplicates Z: 13 15.751 1.984 0.384 0.736 0.833 0.333 CB 1.608 13 residues pruned to eliminate duplicates Z: 19 18.786 2.054 0.525 0.587 0.944 0.722 CB 1.377 19 residues pruned to eliminate duplicates Z: 20 21.465 2.049 0.551 0.535 0.947 0.579 N 1.581 12 residues pruned to eliminate duplicates Z: 9 15.204 2.265 0.265 0.875 0.875 0.750 CB 1.561 9 residues pruned to eliminate duplicates Z: 15 16.513 2.043 0.624 0.519 0.929 0.500 CB 1.407 15 residues pruned to eliminate duplicates Z: 20 19.123 2.020 0.591 0.528 0.947 0.474 CB 1.402 20 residues pruned to eliminate duplicates Z: 8 5.156 2.029 0.537 0.416 0.571 0.286 CB 1.194 8 residues pruned to eliminate duplicates Z: 18 18.017 2.079 0.543 0.497 0.882 0.412 CB 1.547 18 residues pruned to eliminate duplicates Z: 19 16.358 2.073 0.583 0.438 0.833 0.444 CB 1.503 19 residues pruned to eliminate duplicates Z: 19 17.791 2.066 0.359 0.557 0.944 0.444 CB 1.495 19 residues pruned to eliminate duplicates Z: 29 15.544 1.957 0.332 0.444 0.893 0.464 CB 1.337 31 residues pruned to eliminate duplicates Z: 12 15.751 1.877 0.766 0.856 0.909 0.727 CB 1.162 11 residues pruned to eliminate duplicates Z: 10 11.539 1.908 0.657 0.767 0.667 0.667 CB 1.441 11 residues pruned to eliminate duplicates Z: 11 10.636 1.899 0.695 0.733 0.700 0.600 CB 1.211 10 residues pruned to eliminate duplicates Z: 9 11.528 2.058 0.709 0.751 0.625 0.500 CB 1.482 9 residues pruned to eliminate duplicates Z: 11 12.673 2.074 0.549 0.571 0.800 0.400 CB 1.456 12 residues pruned to eliminate duplicates Z: 11 12.835 2.014 0.638 0.640 0.800 0.500 CB 1.349 11 residues pruned to eliminate duplicates Z: 21 11.260 1.938 0.271 0.477 0.850 0.550 CB 1.230 21 residues pruned to eliminate duplicates Z: 20 12.347 1.942 0.295 0.485 0.842 0.526 CB 1.359 20 residues pruned to eliminate duplicates Z: 12 16.750 2.046 0.641 0.726 0.818 0.636 CB 1.500 13 residues pruned to eliminate duplicates Z: 11 19.891 2.157 0.616 0.863 1.000 0.800 CB 1.323 11 residues pruned to eliminate duplicates Z: 24 12.797 1.967 0.408 0.467 0.739 0.565 CB 1.347 28 residues pruned to eliminate duplicates Z: 11 20.849 2.182 0.613 0.902 1.000 0.900 CB 1.336 11 residues pruned to eliminate duplicates Z: 26 18.054 1.931 0.655 0.436 0.880 0.480 CB 1.371 28 residues pruned to eliminate duplicates Z: 13 22.175 2.123 0.606 0.840 1.000 0.750 CB 1.400 16 residues pruned to eliminate duplicates Z: 10 21.112 2.137 0.560 0.908 1.000 1.000 CB 1.500 10 residues pruned to eliminate duplicates Z: 19 15.758 2.106 0.414 0.533 0.833 0.611 CB 1.450 19 residues pruned to eliminate duplicates Z: 14 19.579 2.158 0.457 0.662 1.000 0.769 CB 1.487 12 residues pruned to eliminate duplicates Z: 11 18.877 2.107 0.683 0.840 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 20 16.610 2.094 0.542 0.470 0.947 0.474 CB 1.284 20 residues pruned to eliminate duplicates Z: 24 13.810 2.003 0.397 0.449 0.783 0.435 CB 1.385 24 residues pruned to eliminate duplicates Z: 19 17.355 2.104 0.444 0.495 0.889 0.444 CB 1.523 19 residues pruned to eliminate duplicates Z: 25 15.800 1.963 0.548 0.429 0.792 0.458 CB 1.443 20 residues pruned to eliminate duplicates Z: 12 9.809 1.767 0.377 0.505 0.909 0.727 CB 1.331 12 residues pruned to eliminate duplicates Z: 31 20.671 2.007 0.467 0.545 0.900 0.600 CB 1.363 36 residues pruned to eliminate duplicates Z: 10 13.107 1.817 0.441 0.883 1.000 0.778 CB 1.207 10 residues pruned to eliminate duplicates Z: 26 20.589 2.107 0.400 0.528 0.920 0.560 CB 1.476 27 residues pruned to eliminate duplicates Z: 10 9.564 1.678 0.405 0.860 0.889 0.556 CB 1.118 10 residues pruned to eliminate duplicates Z: 36 25.362 2.043 0.365 0.625 0.943 0.657 CB 1.450 36 residues pruned to eliminate duplicates Z: 37 18.860 1.958 0.394 0.423 0.833 0.472 CB 1.498 37 residues pruned to eliminate duplicates Z: 26 19.697 2.096 0.299 0.562 0.960 0.560 CB 1.418 26 residues pruned to eliminate duplicates Z: 39 24.258 2.039 0.527 0.536 0.921 0.553 CB 1.324 39 residues pruned to eliminate duplicates Z: 44 19.183 1.991 0.506 0.403 0.814 0.465 CB 1.328 44 residues pruned to eliminate duplicates Z: 12 13.147 2.129 0.663 0.538 0.818 0.545 CB 1.317 12 residues pruned to eliminate duplicates Z: 38 19.638 2.048 0.483 0.457 0.811 0.514 CB 1.370 32 residues pruned to eliminate duplicates Z: 9 12.697 2.051 0.319 0.785 0.875 0.750 CB 1.476 9 residues pruned to eliminate duplicates Z: 31 12.671 1.940 0.343 0.386 0.700 0.500 CB 1.431 31 residues pruned to eliminate duplicates Z: 8 13.224 2.128 0.336 0.731 1.000 1.000 CB 1.428 8 residues pruned to eliminate duplicates Z: 11 10.181 2.088 0.325 0.511 0.900 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 21 10.539 1.982 0.473 0.441 0.650 0.550 CB 1.320 21 residues pruned to eliminate duplicates Z: 25 13.441 1.978 0.424 0.423 0.750 0.375 CB 1.406 25 residues pruned to eliminate duplicates Z: 15 14.203 1.971 0.464 0.536 0.786 0.571 CB 1.616 15 residues pruned to eliminate duplicates Z: 16 11.928 2.051 0.483 0.525 0.733 0.467 CB 1.347 16 residues pruned to eliminate duplicates Z: 22 10.945 1.972 0.468 0.364 0.714 0.381 CB 1.337 22 residues pruned to eliminate duplicates Z: 25 11.894 1.977 0.356 0.443 0.750 0.417 CB 1.280 25 residues pruned to eliminate duplicates Z: 24 8.294 1.800 0.405 0.223 0.783 0.348 CB 1.207 24 residues pruned to eliminate duplicates Z: 20 6.478 1.935 0.120 0.295 0.632 0.421 CB 1.366 20 residues pruned to eliminate duplicates Z: 17 7.843 1.998 0.307 0.315 0.812 0.438 CB 1.133 17 residues pruned to eliminate duplicates Z: 28 8.086 1.789 0.351 0.327 0.741 0.148 CB 1.051 45 residues pruned to eliminate duplicates Z: 6 3.983 1.620 0.309 0.366 0.800 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 7 2.711 1.654 0.380 0.242 0.500 0.500 CB 1.306 7 residues pruned to eliminate duplicates Z: 31 9.060 1.890 0.473 0.354 0.600 0.300 CB 1.160 31 residues pruned to eliminate duplicates Z: 8 2.084 1.659 0.308 0.314 0.571 0.429 CB 0.780 8 residues pruned to eliminate duplicates Z: 13 3.614 1.780 0.663 0.137 0.500 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 6 2.425 1.907 0.254 0.122 0.600 0.000 CB 1.216 6 residues pruned to eliminate duplicates Z: 10 3.566 1.728 0.558 0.249 0.889 0.222 CB 0.663 Z: 10 4.579 1.625 0.294 0.524 0.778 0.444 CB 0.911 7 residues pruned to eliminate duplicates Z: 11 9.944 1.781 0.451 0.600 0.800 0.600 O 1.383 14 residues pruned to eliminate duplicates Z: 10 10.155 1.847 0.384 0.560 0.889 0.444 O 1.405 10 residues pruned to eliminate duplicates Z: 12 11.366 1.930 0.584 0.558 0.818 0.364 CB 1.295 12 residues pruned to eliminate duplicates Z: 9 10.665 2.001 0.310 0.493 0.875 0.375 CB 1.655 9 residues pruned to eliminate duplicates Z: 13 8.553 1.867 0.329 0.413 0.750 0.250 CB 1.454 13 residues pruned to eliminate duplicates Z: 10 9.556 1.950 0.461 0.578 0.667 0.333 CB 1.556 10 residues pruned to eliminate duplicates Z: 21 12.961 1.879 0.235 0.589 0.900 0.500 CB 1.273 21 residues pruned to eliminate duplicates Z: 10 7.799 1.871 0.399 0.578 0.778 0.444 N 1.184 10 residues pruned to eliminate duplicates Z: 14 6.188 1.898 0.178 0.477 0.538 0.385 CB 1.458 14 residues pruned to eliminate duplicates Z: 18 8.017 1.777 0.274 0.278 0.765 0.412 CB 1.443 18 residues pruned to eliminate duplicates Z: 9 8.065 1.974 0.103 0.511 0.875 0.500 CB 1.481 9 residues pruned to eliminate duplicates Z: 7 8.882 2.051 0.103 0.590 1.000 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 8 8.426 1.961 0.292 0.538 0.857 0.429 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 14.175 2.072 0.386 0.791 1.000 0.571 CB 1.445 8 residues pruned to eliminate duplicates Z: 8 15.138 2.061 0.483 0.811 1.000 0.571 CB 1.429 8 residues pruned to eliminate duplicates Z: 11 8.999 1.887 0.530 0.464 0.900 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 10 13.451 1.957 0.363 0.569 1.000 0.556 CB 1.573 10 residues pruned to eliminate duplicates Z: 10 8.394 1.895 0.439 0.567 0.889 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 11 8.730 1.898 0.166 0.599 0.900 0.500 CB 1.262 11 residues pruned to eliminate duplicates Z: 17 8.607 1.830 0.210 0.392 0.938 0.312 CB 1.163 11 residues pruned to eliminate duplicates Z: 8 4.754 1.615 0.648 0.230 0.857 0.000 CA 1.079 Z: 6 2.618 1.781 0.514 0.361 0.800 0.600 CB 0.631 6 residues pruned to eliminate duplicates Z: 10 14.172 1.989 0.965 0.428 1.000 0.444 CB 1.302 11 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 9 B: 17 C: 8 D: 33 E: 7 F: 8 G: 10 H: 75 CC for partial structure against native data = 20.60 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.755, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.833, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.830, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.827, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.822, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.818, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.814, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.808, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1132 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.869 2.241 0.309 0.797 0.900 0.800 CB 1.465 B: 12 22.271 2.154 0.403 0.820 1.000 0.909 CB 1.684 C: 12 16.711 2.124 0.368 0.745 0.909 0.818 CB 1.532 11 residues pruned to eliminate duplicates D: 12 22.668 2.098 0.468 0.754 1.000 0.727 CB 1.769 12 residues pruned to eliminate duplicates E: 8 7.818 2.189 0.283 0.207 0.857 0.571 CB 1.735 F: 9 10.329 1.788 0.814 0.861 1.000 0.750 CB 0.827 G: 16 30.602 2.224 0.607 0.873 1.000 0.867 CB 1.610 H: 17 26.151 2.123 0.946 0.798 0.875 0.625 CB 1.393 17 residues pruned to eliminate duplicates I: 12 21.460 2.114 0.446 0.816 1.000 0.818 CB 1.608 12 residues pruned to eliminate duplicates J: 8 10.411 2.196 0.322 0.402 0.857 0.571 CB 1.753 7 residues pruned to eliminate duplicates K: 11 24.001 2.267 0.347 0.876 1.000 0.900 CB 1.805 10 residues pruned to eliminate duplicates L: 16 24.915 2.191 0.389 0.906 1.000 0.733 CB 1.504 16 residues pruned to eliminate duplicates M: 9 13.781 2.161 0.464 0.781 0.875 0.500 CB 1.374 9 residues pruned to eliminate duplicates N: 13 20.029 2.038 0.326 0.803 1.000 0.667 CA 1.642 13 residues pruned to eliminate duplicates O: 13 18.334 2.116 0.347 0.850 1.000 0.833 CB 1.376 13 residues pruned to eliminate duplicates P: 17 28.091 2.141 0.807 0.835 1.000 0.688 CB 1.359 17 residues pruned to eliminate duplicates Q: 9 4.694 1.780 0.844 0.239 0.625 0.250 CB 1.095 R: 8 9.200 1.798 0.521 0.837 1.000 0.571 CB 0.951 S: 10 8.571 2.041 0.441 0.263 0.889 0.444 CB 1.432 10 residues pruned to eliminate duplicates T: 7 8.975 1.695 0.583 0.870 1.000 0.833 CB 0.996 7 residues pruned to eliminate duplicates U: 10 5.777 1.915 0.696 0.449 0.667 0.444 CB 0.937 V: 9 8.113 1.953 0.559 0.373 0.750 0.500 N 1.440 W: 6 3.909 2.098 0.678 0.839 1.000 0.800 CB 0.371 X: 8 10.672 1.806 0.776 0.884 1.000 0.857 CB 0.909 8 residues pruned to eliminate duplicates Y: 7 10.614 2.060 0.540 0.891 1.000 0.500 CB 0.982 Z: 7 5.501 1.750 0.178 0.688 0.667 0.333 N 1.375 Z: 10 11.769 1.672 0.524 0.868 0.889 0.889 N 1.267 7 residues pruned to eliminate duplicates Z: 6 4.071 1.854 0.459 0.846 0.800 0.600 CB 0.625 6 residues pruned to eliminate duplicates Z: 12 7.429 1.954 0.277 0.373 0.818 0.545 CB 1.257 6 1.452 1.834 -0.128 0.292 0.400 0.400 CB 1.282 ? Z: 8 4.356 1.758 0.274 0.273 0.714 0.571 CB 1.332 Z: 9 8.729 1.701 0.696 0.809 0.875 0.750 CB 0.934 Z: 18 17.563 2.072 0.441 0.585 1.000 0.647 CB 1.315 23 residues pruned to eliminate duplicates Z: 6 9.347 1.882 0.352 0.713 1.000 0.800 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 5.583 1.701 0.730 0.718 0.800 0.800 CB 0.871 Z: 9 9.097 1.710 0.606 0.787 0.875 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 16 21.108 2.111 0.659 0.830 0.933 0.733 CB 1.253 16 residues pruned to eliminate duplicates Z: 7 7.422 1.710 0.387 0.392 1.000 0.667 N 1.432 Z: 16 11.044 2.184 0.188 0.465 0.800 0.400 CB 1.424 16 residues pruned to eliminate duplicates Z: 7 4.471 1.976 0.291 0.524 0.833 0.667 CB 0.838 Z: 10 2.593 1.566 0.061 0.328 0.667 0.333 O 0.942 Z: 17 28.711 2.127 0.979 0.851 0.938 0.625 CB 1.346 17 residues pruned to eliminate duplicates Z: 8 5.320 1.864 0.295 0.753 0.714 0.714 CB 0.931 Z: 17 38.927 2.135 1.261 0.891 1.000 0.688 CB 1.449 16 residues pruned to eliminate duplicates Z: 10 4.048 1.811 0.160 0.229 0.889 0.222 CB 0.992 Z: 18 15.436 2.179 0.361 0.577 0.941 0.706 CB 1.245 18 residues pruned to eliminate duplicates Z: 9 6.690 1.796 0.162 0.750 0.750 0.500 CB 1.209 9 residues pruned to eliminate duplicates Z: 11 12.805 1.804 0.837 0.853 0.800 0.700 CB 1.129 8 residues pruned to eliminate duplicates Z: 10 21.769 2.295 0.636 0.896 1.000 0.889 CB 1.385 10 residues pruned to eliminate duplicates Z: 8 3.419 1.786 0.102 0.406 0.714 0.571 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 4.267 1.410 1.007 0.657 0.600 0.600 CB 0.972 Z: 8 11.907 1.838 0.580 0.757 1.000 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 13 8.838 1.820 0.162 0.483 0.917 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 9 4.522 1.588 0.102 0.419 0.750 0.625 CB 1.325 Z: 19 14.484 2.038 0.221 0.548 0.889 0.722 CB 1.473 15 residues pruned to eliminate duplicates Z: 15 9.680 1.940 0.228 0.489 0.786 0.500 CB 1.396 15 residues pruned to eliminate duplicates Z: 8 5.740 1.889 0.467 0.644 0.857 0.286 CB 0.799 Z: 12 12.942 2.007 0.373 0.695 0.909 0.273 CB 1.303 12 residues pruned to eliminate duplicates Z: 14 5.078 1.618 0.370 0.302 0.846 0.462 CB 0.936 8 residues pruned to eliminate duplicates Z: 14 21.173 2.177 0.395 0.870 0.923 0.769 CB 1.530 14 residues pruned to eliminate duplicates Z: 6 7.154 1.889 0.190 0.555 0.800 0.400 CB 1.685 Z: 15 17.502 2.042 0.645 0.826 0.857 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 6 4.145 1.743 0.369 0.300 0.800 0.400 CB 1.215 Z: 11 7.670 1.881 0.188 0.423 0.900 0.400 CB 1.307 Z: 9 6.373 1.857 0.804 0.840 1.000 0.875 CB 0.502 Z: 8 14.221 1.855 0.485 0.860 1.000 1.000 O 1.435 8 residues pruned to eliminate duplicates Z: 10 8.125 1.802 0.707 0.485 1.000 0.333 CB 0.893 Z: 6 6.483 1.943 0.629 0.193 1.000 0.200 CB 1.321 Z: 11 16.914 2.131 0.195 0.811 1.000 0.800 CB 1.603 11 residues pruned to eliminate duplicates Z: 6 5.625 1.672 0.447 0.525 0.800 0.400 C 1.268 6 residues pruned to eliminate duplicates Z: 7 5.659 1.885 0.478 0.726 1.000 0.500 CB 0.676 7 residues pruned to eliminate duplicates Z: 9 11.021 1.853 0.403 0.729 0.750 0.625 O 1.627 10 residues pruned to eliminate duplicates Z: 7 2.760 1.791 -0.145 0.399 0.833 0.500 CB 0.982 4 residues pruned to eliminate duplicates Z: 7 3.192 1.879 0.173 0.240 0.833 0.500 CB 0.959 6 1.704 1.678 0.366 0.394 0.600 0.600 CB 0.620 ? Z: 12 8.913 1.876 0.679 0.650 0.818 0.455 CB 0.907 12 residues pruned to eliminate duplicates Z: 6 2.318 1.417 0.187 0.449 1.000 0.600 CB 0.650 Z: 7 11.418 1.992 0.798 0.782 1.000 0.667 CB 1.015 8 residues pruned to eliminate duplicates Z: 6 4.353 1.716 0.271 0.316 0.800 0.400 N 1.367 Z: 11 6.314 1.725 0.200 0.436 0.800 0.300 CB 1.289 11 residues pruned to eliminate duplicates Z: 6 4.744 1.710 0.490 0.425 0.800 0.600 CB 1.126 Z: 11 8.307 1.880 0.033 0.439 1.000 0.500 CB 1.440 7 residues pruned to eliminate duplicates Z: 7 8.724 2.065 0.335 0.695 1.000 0.667 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 5.819 1.706 0.394 0.448 0.800 0.400 CB 1.442 17 residues pruned to eliminate duplicates Z: 6 2.876 1.464 0.464 0.388 0.800 0.400 N 0.845 Z: 14 10.288 1.858 0.310 0.579 0.923 0.538 CB 1.177 10 residues pruned to eliminate duplicates Z: 13 18.123 2.067 0.337 0.795 1.000 0.667 CB 1.462 13 residues pruned to eliminate duplicates Z: 7 3.973 1.819 0.568 0.558 0.667 0.500 CB 0.806 Z: 7 3.297 1.637 0.269 0.342 0.833 0.333 CB 0.924 7 residues pruned to eliminate duplicates Z: 6 3.774 1.543 0.219 0.355 0.800 0.600 O 1.311 Z: 12 20.304 2.135 0.358 0.835 1.000 0.818 CB 1.583 12 residues pruned to eliminate duplicates Z: 16 32.122 2.140 0.938 0.891 1.000 0.733 CB 1.437 16 residues pruned to eliminate duplicates Z: 8 3.892 1.577 0.285 0.773 0.857 0.714 CB 0.665 Z: 27 15.709 1.884 0.307 0.505 0.885 0.692 CB 1.407 29 residues pruned to eliminate duplicates Z: 6 2.458 1.395 0.536 0.485 0.800 0.600 N 0.651 Z: 9 10.515 1.981 0.442 0.814 1.000 0.750 CB 0.991 16 residues pruned to eliminate duplicates Z: 6 5.818 1.293 1.005 0.580 1.000 0.400 N 0.930 Z: 6 3.011 1.726 0.188 0.257 0.600 0.600 CB 1.445 Z: 10 10.098 1.978 0.226 0.657 1.000 0.667 CB 1.200 10 residues pruned to eliminate duplicates Z: 15 20.990 2.072 0.590 0.904 0.929 0.929 CB 1.306 15 residues pruned to eliminate duplicates Z: 21 10.960 1.878 0.334 0.563 0.750 0.450 CB 1.227 21 residues pruned to eliminate duplicates Z: 9 3.405 1.778 -0.180 0.689 0.875 0.500 CB 0.793 Z: 9 7.557 1.738 0.516 0.486 0.875 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 2.815 1.224 0.558 0.266 0.833 0.333 O 0.944 Z: 12 6.031 1.841 0.291 0.650 0.636 0.455 CB 1.045 12 residues pruned to eliminate duplicates Z: 14 15.693 2.236 0.261 0.600 0.923 0.615 CB 1.520 14 residues pruned to eliminate duplicates Z: 6 2.160 1.784 0.325 0.101 0.600 0.200 CB 1.134 6 residues pruned to eliminate duplicates Z: 10 6.067 1.731 0.431 0.369 0.667 0.667 N 1.409 Z: 7 3.452 1.604 0.403 0.278 0.667 0.500 C 1.207 Z: 6 4.917 1.655 0.019 0.684 1.000 0.800 CB 1.102 4 residues pruned to eliminate duplicates Z: 6 5.227 1.817 0.280 0.805 1.000 0.800 CB 0.770 6 residues pruned to eliminate duplicates Z: 8 6.155 1.832 0.274 0.751 0.857 0.857 CB 0.930 8 residues pruned to eliminate duplicates Z: 7 9.975 1.832 0.453 0.784 1.000 1.000 CB 1.192 Z: 20 25.885 1.927 0.727 0.908 1.000 0.895 CB 1.267 20 residues pruned to eliminate duplicates Z: 6 5.240 1.588 0.284 0.751 0.800 0.600 CB 1.148 Z: 9 5.474 1.518 0.745 0.401 0.875 0.375 CB 0.926 9 residues pruned to eliminate duplicates Z: 8 3.794 1.627 0.393 0.374 0.714 0.429 CB 1.014 Z: 9 2.989 1.490 0.252 0.336 0.625 0.500 CB 1.084 Z: 8 5.514 1.606 0.508 0.507 0.714 0.571 N 1.197 Z: 9 6.015 1.703 0.763 0.324 0.750 0.250 N 1.147 9 residues pruned to eliminate duplicates Z: 9 2.491 1.642 0.014 0.305 0.750 0.500 CB 0.877 9 residues pruned to eliminate duplicates Z: 7 3.554 1.679 0.334 0.391 0.667 0.333 CB 1.091 Z: 19 20.609 1.934 0.473 0.610 1.000 0.444 CB 1.535 19 residues pruned to eliminate duplicates Z: 6 2.794 1.445 0.040 0.404 0.800 0.400 CB 1.150 Z: 11 4.032 1.561 0.566 0.195 0.600 0.400 CB 1.251 Using tripeptides from previous cycle as seeds Z: 9 8.117 1.736 0.656 0.836 0.875 0.750 CB 0.854 9 residues pruned to eliminate duplicates Z: 8 5.593 1.831 0.623 0.561 1.000 0.571 CB 0.670 8 residues pruned to eliminate duplicates Z: 10 9.072 1.799 0.775 0.699 0.889 0.444 CB 0.888 10 residues pruned to eliminate duplicates 6 1.288 1.683 0.244 0.386 0.800 0.200 CB 0.388 ? Z: 7 4.576 1.660 0.903 0.337 0.500 0.333 CB 1.412 7 residues pruned to eliminate duplicates Z: 18 24.019 2.061 0.623 0.889 0.882 0.824 CB 1.421 17 residues pruned to eliminate duplicates Z: 9 17.256 2.060 0.579 0.821 0.875 0.625 N 1.622 9 residues pruned to eliminate duplicates Z: 20 28.503 2.081 0.850 0.755 0.947 0.526 CB 1.428 21 residues pruned to eliminate duplicates Z: 17 26.870 2.121 0.534 0.902 1.000 0.812 CB 1.473 17 residues pruned to eliminate duplicates Z: 21 24.751 2.065 0.647 0.757 0.900 0.650 CB 1.438 21 residues pruned to eliminate duplicates Z: 16 21.088 1.987 0.986 0.645 0.800 0.267 CB 1.506 16 residues pruned to eliminate duplicates Z: 17 28.469 2.105 0.989 0.759 0.938 0.688 CB 1.440 17 residues pruned to eliminate duplicates Z: 18 28.366 2.168 0.898 0.776 0.882 0.647 CB 1.485 18 residues pruned to eliminate duplicates Z: 22 23.823 2.031 0.706 0.755 0.857 0.619 CB 1.395 22 residues pruned to eliminate duplicates Z: 22 23.380 1.987 0.777 0.696 0.857 0.714 CB 1.411 22 residues pruned to eliminate duplicates Z: 21 25.827 2.024 0.847 0.778 0.850 0.500 CB 1.422 21 residues pruned to eliminate duplicates Z: 19 27.965 2.094 0.839 0.767 0.889 0.667 CB 1.521 19 residues pruned to eliminate duplicates Z: 11 9.012 1.990 0.565 0.548 0.700 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 24 23.945 1.902 0.954 0.671 0.913 0.478 CB 1.256 24 residues pruned to eliminate duplicates Z: 16 10.569 1.725 0.800 0.481 0.800 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 10 4.409 1.461 0.847 0.445 0.667 0.222 CB 0.864 Z: 7 5.688 1.526 0.564 0.729 0.833 0.667 CB 0.950 5 residues pruned to eliminate duplicates Z: 6 4.787 1.622 0.676 0.846 1.000 0.600 CB 0.585 6 residues pruned to eliminate duplicates Z: 11 5.868 1.523 0.696 0.417 0.800 0.200 CB 0.979 11 residues pruned to eliminate duplicates Z: 6 2.713 1.957 0.508 0.125 0.600 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 17 26.198 2.318 0.492 0.626 1.000 0.562 CB 1.682 19 residues pruned to eliminate duplicates Z: 10 25.528 2.243 0.615 0.847 1.000 0.778 CB 1.743 10 residues pruned to eliminate duplicates Z: 13 21.628 2.070 0.422 0.801 1.000 0.667 CB 1.630 13 residues pruned to eliminate duplicates Z: 18 14.705 1.967 0.540 0.369 0.882 0.471 CB 1.535 18 residues pruned to eliminate duplicates Z: 17 19.184 2.248 0.464 0.608 0.938 0.625 CB 1.403 17 residues pruned to eliminate duplicates Z: 12 20.909 2.136 0.301 0.781 1.000 0.818 CB 1.771 12 residues pruned to eliminate duplicates Z: 14 16.132 2.289 0.421 0.605 0.846 0.538 CB 1.471 14 residues pruned to eliminate duplicates Z: 13 19.055 2.359 0.502 0.599 0.917 0.417 CB 1.541 13 residues pruned to eliminate duplicates Z: 18 15.864 2.101 0.368 0.499 0.882 0.412 CB 1.519 18 residues pruned to eliminate duplicates Z: 15 21.908 2.308 0.503 0.587 0.929 0.429 CB 1.672 15 residues pruned to eliminate duplicates Z: 11 17.198 2.201 0.652 0.597 0.800 0.600 N 1.705 11 residues pruned to eliminate duplicates Z: 16 15.151 2.185 0.264 0.524 0.867 0.400 CB 1.595 16 residues pruned to eliminate duplicates Z: 17 16.966 2.142 0.578 0.491 0.938 0.500 CB 1.350 17 residues pruned to eliminate duplicates Z: 15 16.457 2.307 0.281 0.547 0.857 0.500 CB 1.659 15 residues pruned to eliminate duplicates Z: 14 15.953 2.302 0.379 0.554 0.846 0.615 CB 1.563 14 residues pruned to eliminate duplicates Z: 20 19.167 2.116 0.506 0.542 0.895 0.368 CB 1.481 25 residues pruned to eliminate duplicates Z: 6 2.575 1.323 0.813 0.324 0.800 0.400 N 0.728 12 residues pruned to eliminate duplicates Z: 6 4.106 1.501 0.543 0.302 1.000 0.600 N 0.989 6 residues pruned to eliminate duplicates Z: 6 3.798 1.825 0.016 0.340 1.000 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 6.669 1.854 0.638 0.369 0.833 0.333 CB 1.238 7 residues pruned to eliminate duplicates Z: 15 6.587 1.802 0.316 0.425 0.857 0.286 CB 0.936 13 residues pruned to eliminate duplicates Z: 6 3.468 1.902 -0.203 0.601 0.800 0.800 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 2.487 1.793 -0.092 0.392 0.714 0.286 CB 0.906 8 residues pruned to eliminate duplicates Z: 8 3.367 1.800 0.318 0.244 0.571 0.286 CB 1.262 8 residues pruned to eliminate duplicates 7 1.950 1.861 0.178 0.148 0.667 0.333 CB 0.841 ? Z: 8 6.294 1.856 0.119 0.534 0.857 0.571 CB 1.293 8 residues pruned to eliminate duplicates Z: 6 4.312 1.736 0.755 0.601 1.000 0.400 CB 0.575 Z: 10 6.911 1.427 0.993 0.716 0.778 0.444 CB 0.856 6 residues pruned to eliminate duplicates Z: 7 5.677 1.776 0.321 0.664 1.000 0.500 CB 0.848 7 residues pruned to eliminate duplicates Z: 7 4.458 1.770 0.212 0.652 1.000 0.333 CB 0.737 7 residues pruned to eliminate duplicates Z: 8 5.216 1.749 0.262 0.727 0.714 0.429 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 6.927 2.105 0.603 0.083 0.833 0.167 CB 1.724 7 residues pruned to eliminate duplicates Z: 7 12.284 2.369 0.580 0.236 1.000 0.333 CB 1.820 8 residues pruned to eliminate duplicates Z: 6 4.449 1.915 0.719 0.155 0.800 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 11.882 2.259 0.313 0.346 1.000 0.714 CB 1.790 13 residues pruned to eliminate duplicates Z: 12 21.887 2.255 0.314 0.717 1.000 0.636 CB 1.830 12 residues pruned to eliminate duplicates Z: 16 17.889 2.210 0.359 0.584 0.933 0.533 CB 1.520 16 residues pruned to eliminate duplicates Z: 22 17.031 2.039 0.269 0.524 0.952 0.476 CB 1.472 22 residues pruned to eliminate duplicates Z: 24 14.495 1.979 0.342 0.464 0.826 0.696 CB 1.429 24 residues pruned to eliminate duplicates Z: 22 16.719 2.064 0.372 0.434 1.000 0.381 CB 1.380 22 residues pruned to eliminate duplicates Z: 20 14.003 2.076 0.237 0.535 0.842 0.579 CB 1.435 20 residues pruned to eliminate duplicates Z: 23 14.349 2.026 0.383 0.456 0.818 0.455 CB 1.397 23 residues pruned to eliminate duplicates Z: 21 15.027 2.065 0.166 0.506 0.900 0.500 CB 1.542 21 residues pruned to eliminate duplicates Z: 26 17.195 2.044 0.329 0.465 0.840 0.480 CB 1.561 26 residues pruned to eliminate duplicates Z: 27 16.401 2.047 0.377 0.453 0.846 0.423 CB 1.415 35 residues pruned to eliminate duplicates Z: 32 22.718 2.121 0.315 0.546 0.968 0.677 CB 1.444 24 residues pruned to eliminate duplicates Z: 20 15.532 1.877 0.466 0.684 0.789 0.421 CB 1.385 20 residues pruned to eliminate duplicates Z: 23 15.105 2.015 0.389 0.466 0.864 0.409 CB 1.380 23 residues pruned to eliminate duplicates Z: 24 15.482 2.010 0.235 0.484 0.826 0.522 CB 1.600 24 residues pruned to eliminate duplicates Z: 29 18.154 2.051 0.504 0.495 0.786 0.536 CB 1.422 29 residues pruned to eliminate duplicates Z: 27 18.180 2.056 0.389 0.490 0.885 0.615 CB 1.425 27 residues pruned to eliminate duplicates Z: 9 10.550 1.982 0.363 0.388 1.000 0.500 N 1.554 9 residues pruned to eliminate duplicates Z: 33 19.506 1.981 0.436 0.463 0.875 0.531 CB 1.439 33 residues pruned to eliminate duplicates Z: 6 9.688 1.943 0.666 0.656 1.000 0.800 CA 1.158 6 residues pruned to eliminate duplicates Z: 10 7.757 1.861 0.715 0.290 0.667 0.556 CB 1.539 10 residues pruned to eliminate duplicates Z: 32 17.181 1.968 0.284 0.427 0.903 0.548 CB 1.459 32 residues pruned to eliminate duplicates Z: 19 12.965 1.966 0.615 0.439 0.778 0.611 CB 1.318 19 residues pruned to eliminate duplicates Z: 8 14.179 2.140 0.540 0.818 1.000 0.857 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 12.072 1.876 0.391 0.793 0.889 0.889 CB 1.342 10 residues pruned to eliminate duplicates Z: 12 8.567 1.937 0.275 0.613 0.727 0.273 CB 1.292 9 residues pruned to eliminate duplicates Z: 9 13.378 1.989 0.294 0.811 1.000 0.625 N 1.402 9 residues pruned to eliminate duplicates Z: 21 15.255 1.996 0.602 0.486 0.850 0.500 CB 1.273 20 residues pruned to eliminate duplicates Z: 7 7.791 2.011 0.179 0.810 1.000 0.833 CB 1.024 7 residues pruned to eliminate duplicates Z: 14 8.602 1.957 0.476 0.472 0.692 0.538 CB 1.228 14 residues pruned to eliminate duplicates Z: 15 8.948 1.756 0.592 0.560 0.714 0.429 CB 1.130 13 residues pruned to eliminate duplicates Z: 12 9.921 1.883 0.585 0.635 0.909 0.636 CB 0.971 13 residues pruned to eliminate duplicates Z: 15 11.188 1.785 0.652 0.699 0.786 0.500 CB 1.076 13 residues pruned to eliminate duplicates Z: 6 4.935 1.608 0.721 0.462 0.800 0.400 O 1.036 6 residues pruned to eliminate duplicates Z: 18 9.306 1.794 0.539 0.411 0.706 0.471 CB 1.272 18 residues pruned to eliminate duplicates Z: 21 8.509 1.846 0.478 0.336 0.700 0.500 CB 1.191 21 residues pruned to eliminate duplicates Z: 16 3.809 1.680 0.375 0.286 0.600 0.267 CB 0.903 17 residues pruned to eliminate duplicates Z: 7 5.042 1.436 0.619 0.477 0.833 0.333 CB 1.087 Z: 6 2.052 1.854 0.298 0.253 0.400 0.000 CB 1.266 6 residues pruned to eliminate duplicates Z: 17 7.012 1.863 0.263 0.307 0.688 0.375 N 1.342 16 residues pruned to eliminate duplicates Z: 7 4.077 1.356 0.700 0.337 0.833 0.333 O 1.035 7 residues pruned to eliminate duplicates Z: 11 5.636 1.878 0.077 0.285 0.800 0.300 N 1.403 9 residues pruned to eliminate duplicates Z: 8 17.673 1.874 0.874 0.759 1.000 0.714 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 14.704 1.633 0.945 0.797 1.000 0.667 CB 1.190 8 residues pruned to eliminate duplicates Z: 9 15.827 1.776 0.903 0.873 1.000 0.750 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 14.138 1.951 0.726 0.726 0.857 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 7 12.332 2.035 0.708 0.725 0.667 0.667 N 1.774 7 residues pruned to eliminate duplicates Z: 8 11.949 1.859 1.057 0.579 0.857 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 8 14.078 1.928 0.825 0.796 0.857 0.714 CB 1.362 8 residues pruned to eliminate duplicates Z: 9 14.960 1.820 0.782 0.724 1.000 0.750 CB 1.333 9 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 11 D: 7 E: 17 F: 12 G: 23 H: 9 I: 50 J: 10 K: 8 CC for partial structure against native data = 23.65 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.744, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.789 for dens.mod. cycle 3 = 0.300, Contrast = 0.820, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.818, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.811, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.807, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.801, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.797, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.793, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1147 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 293 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.582 1.759 0.639 0.783 0.818 0.636 CB 1.054 B: 9 6.477 1.963 0.416 0.194 0.875 0.625 CB 1.356 C: 11 15.579 2.179 0.220 0.872 1.000 0.900 CB 1.351 D: 10 15.516 1.860 0.744 0.781 0.889 0.556 CB 1.400 9 residues pruned to eliminate duplicates E: 8 5.382 1.856 0.304 0.479 0.857 0.571 CB 1.001 F: 17 22.433 2.004 0.609 0.890 1.000 0.750 CB 1.251 G: 8 7.589 2.020 0.264 0.849 1.000 0.571 CB 0.833 H: 18 18.405 1.981 0.742 0.782 0.765 0.471 CB 1.320 18 residues pruned to eliminate duplicates I: 8 13.856 2.084 0.538 0.803 1.000 0.571 CB 1.254 8 residues pruned to eliminate duplicates J: 17 22.120 2.047 0.584 0.839 1.000 0.625 CB 1.273 17 residues pruned to eliminate duplicates K: 8 15.970 2.112 0.580 0.727 0.857 0.857 CB 1.720 L: 17 18.962 2.069 0.212 0.912 1.000 0.875 CB 1.339 17 residues pruned to eliminate duplicates M: 10 13.041 1.809 0.593 0.824 0.889 0.778 CB 1.283 9 residues pruned to eliminate duplicates N: 7 13.137 2.300 0.376 0.408 1.000 0.667 CB 1.866 9 residues pruned to eliminate duplicates O: 11 17.760 2.196 0.262 0.873 1.000 0.800 CB 1.475 11 residues pruned to eliminate duplicates P: 8 6.587 1.585 0.267 0.835 0.857 0.857 CB 1.084 4 residues pruned to eliminate duplicates Q: 16 26.070 2.140 0.793 0.854 1.000 0.400 CB 1.295 17 residues pruned to eliminate duplicates R: 16 24.920 2.132 0.576 0.905 1.000 0.733 CB 1.363 16 residues pruned to eliminate duplicates S: 11 15.503 1.969 0.514 0.803 0.900 0.800 CB 1.402 12 residues pruned to eliminate duplicates T: 17 34.320 2.102 0.992 0.893 1.000 0.688 CB 1.471 16 residues pruned to eliminate duplicates U: 10 7.258 2.049 0.240 0.164 0.889 0.333 N 1.612 9 residues pruned to eliminate duplicates V: 7 10.491 1.930 0.506 0.784 0.833 0.667 CB 1.378 7 residues pruned to eliminate duplicates W: 7 13.734 1.969 0.628 0.833 1.000 1.000 CB 1.312 8 residues pruned to eliminate duplicates X: 10 13.931 1.937 0.211 0.878 1.000 1.000 O 1.437 10 residues pruned to eliminate duplicates Y: 7 5.451 1.998 0.435 0.881 1.000 1.000 CB 0.562 Z: 8 15.495 2.088 0.989 0.876 1.000 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 7 6.718 1.987 0.493 0.632 0.833 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 14 6.746 2.005 0.841 0.249 0.769 0.462 CB 0.880 7 residues pruned to eliminate duplicates Z: 17 24.793 2.092 0.759 0.849 0.938 0.875 CB 1.332 17 residues pruned to eliminate duplicates Z: 17 28.146 2.049 0.864 0.832 1.000 0.812 CB 1.384 17 residues pruned to eliminate duplicates Z: 17 19.814 2.030 0.580 0.887 1.000 0.625 CB 1.114 17 residues pruned to eliminate duplicates Z: 17 23.026 2.063 0.670 0.886 0.938 0.812 CB 1.285 17 residues pruned to eliminate duplicates Z: 10 22.617 2.118 0.541 0.866 1.000 0.889 CB 1.690 9 residues pruned to eliminate duplicates Z: 17 25.390 2.041 0.746 0.906 1.000 0.750 CB 1.267 17 residues pruned to eliminate duplicates Z: 14 14.048 1.735 0.676 0.752 0.846 0.385 CB 1.266 14 residues pruned to eliminate duplicates Z: 16 7.566 1.825 0.522 0.232 0.800 0.400 CB 1.202 11 residues pruned to eliminate duplicates Z: 7 9.815 1.926 0.328 0.699 1.000 0.833 CB 1.306 7 residues pruned to eliminate duplicates Z: 8 2.471 1.696 -0.129 0.211 0.857 0.429 CB 1.038 Z: 17 26.205 2.088 0.714 0.899 1.000 0.750 CB 1.308 17 residues pruned to eliminate duplicates Z: 13 11.655 1.818 0.447 0.751 1.000 0.667 CB 1.023 13 residues pruned to eliminate duplicates Z: 9 12.495 1.934 0.258 0.779 0.875 0.750 O 1.623 Z: 14 8.759 1.824 0.810 0.561 0.846 0.462 CB 0.820 Z: 12 15.595 1.753 0.527 0.835 1.000 0.727 CB 1.315 13 residues pruned to eliminate duplicates Z: 9 5.652 1.880 -0.050 0.403 0.875 0.500 CB 1.417 Z: 8 5.773 1.697 0.232 0.835 1.000 0.714 CB 0.782 Z: 17 9.515 1.413 0.667 0.636 0.875 0.688 CB 1.016 Z: 8 2.389 1.819 0.095 0.394 0.714 0.429 CB 0.710 Z: 12 16.920 1.989 0.571 0.822 0.909 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 10 16.772 1.807 0.506 0.790 1.000 0.778 O 1.593 9 residues pruned to eliminate duplicates Z: 9 14.520 1.962 0.619 0.679 0.750 0.750 N 1.827 9 residues pruned to eliminate duplicates 7 1.943 1.553 -0.045 0.344 0.667 0.500 CB 0.950 ? Z: 6 2.186 1.176 0.573 0.427 1.000 0.600 CB 0.570 Z: 12 15.024 1.971 0.545 0.732 0.909 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 7 2.186 1.958 -0.324 0.385 0.667 0.500 CB 1.143 Z: 6 4.417 1.699 0.771 0.553 0.600 0.400 CB 1.039 6 residues pruned to eliminate duplicates Z: 13 13.091 2.011 0.765 0.302 0.917 0.417 CB 1.449 19 residues pruned to eliminate duplicates Z: 8 11.419 1.925 0.332 0.724 0.857 0.571 CB 1.604 8 residues pruned to eliminate duplicates Z: 10 5.898 1.240 0.975 0.799 0.667 0.556 N 0.927 Z: 6 5.500 1.655 0.789 0.577 1.000 0.600 CB 0.771 Z: 14 6.319 1.962 0.158 0.442 0.615 0.615 CB 1.330 7 residues pruned to eliminate duplicates Z: 9 13.950 1.764 0.665 0.797 1.000 0.625 O 1.294 9 residues pruned to eliminate duplicates Z: 11 4.568 1.718 0.204 0.311 0.800 0.700 CB 1.077 9 residues pruned to eliminate duplicates Z: 9 7.099 1.784 0.516 0.548 0.875 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 9 4.689 1.187 0.856 0.858 0.875 0.875 CB 0.633 9 residues pruned to eliminate duplicates Z: 8 6.392 1.852 0.105 0.375 1.000 0.714 CB 1.348 11 residues pruned to eliminate duplicates Z: 10 10.817 1.720 0.298 0.726 0.889 0.556 N 1.482 10 residues pruned to eliminate duplicates Z: 10 12.507 2.063 0.982 0.569 0.778 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 10 12.799 1.966 0.398 0.777 0.889 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 7 11.484 1.829 0.583 0.855 0.833 0.833 N 1.434 7 residues pruned to eliminate duplicates Z: 11 15.775 1.733 0.388 0.846 1.000 0.900 O 1.540 11 residues pruned to eliminate duplicates Z: 7 5.497 1.713 0.423 0.370 0.667 0.500 N 1.588 Z: 7 4.029 1.632 0.417 0.500 0.667 0.500 CB 1.067 Z: 11 10.656 1.884 0.172 0.808 0.900 0.900 CB 1.297 11 residues pruned to eliminate duplicates Z: 6 4.052 1.511 0.399 0.397 0.800 0.400 N 1.194 Z: 10 7.894 1.770 0.289 0.660 0.667 0.556 N 1.491 10 residues pruned to eliminate duplicates Z: 6 2.403 1.059 0.119 0.819 1.000 1.000 CA 0.688 Z: 12 9.347 1.779 0.674 0.461 0.818 0.636 CB 1.204 12 residues pruned to eliminate duplicates Z: 8 3.221 1.642 0.243 0.240 0.714 0.429 CB 1.129 Z: 10 3.485 1.756 0.654 0.700 0.889 0.778 CB 0.375 10 residues pruned to eliminate duplicates Z: 14 8.018 1.762 0.648 0.279 0.846 0.385 CB 1.162 9 residues pruned to eliminate duplicates Z: 7 9.954 2.027 0.264 0.709 1.000 0.833 CB 1.311 7 residues pruned to eliminate duplicates Z: 18 10.864 1.867 0.547 0.426 0.706 0.235 CB 1.396 13 residues pruned to eliminate duplicates Z: 6 4.322 1.926 0.124 0.795 1.000 0.800 CB 0.689 6 residues pruned to eliminate duplicates Z: 11 17.334 1.867 0.667 0.749 0.900 0.800 CA 1.567 11 residues pruned to eliminate duplicates Z: 11 3.062 1.720 0.439 0.210 0.600 0.400 CB 0.919 6 residues pruned to eliminate duplicates 8 1.748 1.628 0.181 0.245 0.429 0.429 CB 1.076 ? Z: 11 7.718 1.756 0.655 0.696 1.000 0.800 CB 0.702 9 residues pruned to eliminate duplicates Z: 6 4.407 1.544 0.219 0.853 0.800 0.800 CB 0.967 6 1.667 1.559 0.077 0.497 0.800 0.400 CB 0.557 ? Z: 12 17.636 2.034 0.674 0.722 1.000 0.818 CB 1.278 12 residues pruned to eliminate duplicates Z: 10 13.060 1.717 0.798 0.740 0.778 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 9 2.243 1.158 0.638 0.231 0.750 0.375 N 0.763 Z: 6 2.230 1.329 0.672 0.296 0.600 0.600 N 0.939 Z: 10 12.275 1.732 0.518 0.707 0.889 0.667 CB 1.451 10 residues pruned to eliminate duplicates Z: 6 3.735 1.335 0.621 0.510 1.000 0.600 CB 0.764 Z: 12 7.128 1.810 0.284 0.318 0.818 0.455 CB 1.382 18 residues pruned to eliminate duplicates Z: 9 2.190 1.535 0.183 0.256 0.625 0.375 CB 0.903 Z: 13 11.680 1.893 0.390 0.470 0.917 0.500 CB 1.442 13 residues pruned to eliminate duplicates Z: 18 34.598 2.008 1.043 0.893 1.000 0.706 CB 1.469 17 residues pruned to eliminate duplicates Z: 6 2.416 1.431 0.179 0.396 0.800 0.400 CB 0.893 Z: 6 7.559 1.475 0.730 0.805 1.000 0.600 CB 1.015 7 residues pruned to eliminate duplicates Z: 12 4.483 1.530 0.365 0.208 0.727 0.364 O 1.258 Z: 6 2.093 1.528 0.111 0.218 0.800 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 8 15.433 1.691 0.725 0.849 1.000 0.571 N 1.482 17 residues pruned to eliminate duplicates Z: 9 9.113 1.823 0.710 0.823 1.000 0.625 CB 0.781 Z: 11 6.740 1.689 0.208 0.393 0.800 0.600 N 1.462 11 residues pruned to eliminate duplicates Z: 6 2.697 1.284 0.319 0.643 0.800 0.800 CB 0.779 Z: 8 9.089 1.923 0.317 0.491 1.000 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 15 5.734 1.628 0.098 0.313 0.786 0.357 N 1.343 8 residues pruned to eliminate duplicates Z: 8 3.187 1.507 0.563 0.712 0.857 0.571 CB 0.492 Z: 9 5.235 1.620 0.693 0.352 0.750 0.375 N 1.056 Z: 13 10.252 1.805 0.325 0.530 0.833 0.583 CB 1.442 9 residues pruned to eliminate duplicates Z: 18 6.511 1.414 0.687 0.243 0.824 0.294 CB 1.082 Z: 13 3.934 1.496 0.231 0.230 0.750 0.583 CB 1.127 Z: 8 4.497 1.616 0.170 0.378 0.857 0.429 CB 1.194 Z: 14 7.417 1.832 0.249 0.367 0.769 0.308 CB 1.348 15 residues pruned to eliminate duplicates Z: 7 2.744 1.540 -0.193 0.527 0.667 0.667 CA 1.317 Z: 17 7.321 1.724 0.625 0.271 0.688 0.250 CB 1.233 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 7.216 1.861 0.200 0.357 0.889 0.556 CB 1.413 9 residues pruned to eliminate duplicates Z: 6 5.803 1.877 -0.089 0.491 1.000 0.600 N 1.531 6 residues pruned to eliminate duplicates Z: 9 5.598 1.821 -0.033 0.466 0.875 0.375 N 1.329 10 residues pruned to eliminate duplicates Z: 11 14.005 1.789 0.423 0.778 0.900 0.700 O 1.512 11 residues pruned to eliminate duplicates Z: 18 10.467 1.937 0.278 0.551 0.765 0.647 CB 1.275 18 residues pruned to eliminate duplicates Z: 11 8.890 1.822 0.108 0.607 0.900 0.400 CB 1.398 11 residues pruned to eliminate duplicates Z: 13 5.431 1.757 0.177 0.431 0.583 0.500 CB 1.395 13 residues pruned to eliminate duplicates Z: 9 9.325 1.847 0.239 0.646 0.875 0.625 CB 1.437 9 residues pruned to eliminate duplicates Z: 12 10.225 1.834 0.308 0.676 0.727 0.636 CB 1.503 12 residues pruned to eliminate duplicates Z: 11 7.541 1.768 0.143 0.668 0.800 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 10 9.209 1.793 0.626 0.602 0.667 0.556 CB 1.434 10 residues pruned to eliminate duplicates Z: 10 13.876 1.948 0.564 0.620 0.889 0.778 CB 1.525 10 residues pruned to eliminate duplicates Z: 9 11.078 1.936 0.477 0.691 0.750 0.625 CB 1.534 9 residues pruned to eliminate duplicates Z: 11 13.592 1.957 0.587 0.638 0.800 0.500 CB 1.520 11 residues pruned to eliminate duplicates Z: 13 12.003 1.914 0.442 0.573 0.833 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 8 9.088 1.928 0.962 0.483 0.571 0.429 N 1.617 8 residues pruned to eliminate duplicates Z: 12 12.306 1.909 0.533 0.600 0.909 0.727 CB 1.268 12 residues pruned to eliminate duplicates Z: 6 6.175 1.796 0.663 0.491 0.800 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 7 8.668 1.963 0.139 0.636 1.000 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 9 7.167 1.829 0.391 0.667 0.875 0.875 CB 0.976 9 residues pruned to eliminate duplicates Z: 7 11.999 1.932 0.463 0.769 1.000 1.000 CB 1.366 7 residues pruned to eliminate duplicates Z: 7 8.207 2.017 0.079 0.686 1.000 0.833 CB 1.298 7 residues pruned to eliminate duplicates Z: 16 18.911 2.000 0.888 0.703 0.800 0.533 CB 1.344 16 residues pruned to eliminate duplicates Z: 15 21.862 2.027 0.905 0.620 0.929 0.857 CB 1.454 15 residues pruned to eliminate duplicates Z: 15 14.582 1.905 0.908 0.541 0.786 0.357 N 1.310 15 residues pruned to eliminate duplicates Z: 14 15.616 2.041 0.823 0.667 0.846 0.308 CB 1.179 14 residues pruned to eliminate duplicates Z: 13 21.583 2.108 0.961 0.745 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 15 18.367 2.002 0.827 0.684 0.857 0.571 CB 1.322 15 residues pruned to eliminate duplicates Z: 13 22.500 2.178 0.911 0.726 0.917 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 19 26.385 2.059 0.781 0.771 0.889 0.778 CB 1.501 19 residues pruned to eliminate duplicates Z: 21 23.305 1.992 0.816 0.704 0.900 0.550 CB 1.329 21 residues pruned to eliminate duplicates Z: 19 27.708 2.032 0.918 0.847 0.889 0.500 CB 1.399 19 residues pruned to eliminate duplicates Z: 18 28.251 2.092 0.980 0.754 0.941 0.706 CB 1.401 18 residues pruned to eliminate duplicates Z: 19 21.971 2.005 0.845 0.768 0.833 0.389 CB 1.325 19 residues pruned to eliminate duplicates Z: 18 20.226 2.044 0.655 0.799 0.882 0.647 CB 1.266 18 residues pruned to eliminate duplicates Z: 15 14.504 2.035 0.555 0.542 0.929 0.500 CB 1.266 15 residues pruned to eliminate duplicates Z: 18 22.008 2.053 0.818 0.773 0.824 0.471 CB 1.364 18 residues pruned to eliminate duplicates Z: 12 5.220 1.572 0.137 0.371 0.909 0.455 CB 1.112 Z: 6 4.071 1.282 0.287 0.479 1.000 0.400 N 1.128 6 residues pruned to eliminate duplicates 7 2.000 1.560 0.203 0.223 0.500 0.167 N 1.203 ? Z: 8 6.667 1.625 0.836 0.528 0.714 0.571 CB 1.150 5 residues pruned to eliminate duplicates Z: 6 2.712 1.626 0.356 0.525 0.800 0.800 CB 0.671 6 residues pruned to eliminate duplicates 8 1.910 1.446 0.319 0.393 0.857 0.571 CB 0.495 ? Z: 10 6.999 1.569 0.702 0.577 0.889 0.556 CB 0.912 10 residues pruned to eliminate duplicates Z: 10 11.485 1.936 0.749 0.684 0.889 0.444 CB 1.074 10 residues pruned to eliminate duplicates Z: 16 17.287 2.222 0.601 0.529 0.933 0.400 CB 1.307 16 residues pruned to eliminate duplicates Z: 10 7.562 1.994 0.277 0.524 0.778 0.333 CB 1.243 10 residues pruned to eliminate duplicates Z: 15 16.668 2.220 0.780 0.631 0.857 0.643 CB 1.163 15 residues pruned to eliminate duplicates Z: 15 13.296 2.241 0.317 0.631 0.929 0.571 CB 1.146 15 residues pruned to eliminate duplicates Z: 18 13.413 2.091 0.367 0.555 0.941 0.706 CB 1.146 18 residues pruned to eliminate duplicates Z: 15 14.996 2.226 0.491 0.562 0.929 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 14 13.495 2.224 0.391 0.544 0.923 0.462 CB 1.255 14 residues pruned to eliminate duplicates Z: 13 8.523 2.094 0.442 0.284 0.917 0.500 CB 1.133 13 residues pruned to eliminate duplicates Z: 12 11.548 2.033 0.475 0.371 1.000 0.455 CB 1.333 12 residues pruned to eliminate duplicates Z: 11 8.235 2.067 0.536 0.385 0.900 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 19 12.335 1.991 0.646 0.358 0.889 0.333 CB 1.163 19 residues pruned to eliminate duplicates Z: 6 3.862 1.583 1.033 0.410 0.800 0.600 O 0.738 6 residues pruned to eliminate duplicates Z: 6 6.691 2.105 0.410 0.510 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 15 10.034 1.970 0.437 0.304 0.857 0.500 CB 1.374 15 residues pruned to eliminate duplicates Z: 16 8.606 1.924 0.565 0.240 0.800 0.400 CB 1.246 16 residues pruned to eliminate duplicates Z: 16 6.469 1.979 0.463 0.235 0.733 0.400 CB 1.070 16 residues pruned to eliminate duplicates Z: 9 3.860 1.919 0.163 0.207 0.625 0.500 CB 1.384 5 residues pruned to eliminate duplicates Z: 6 6.851 2.217 0.804 0.253 0.800 0.200 CB 1.272 6 residues pruned to eliminate duplicates Z: 9 7.548 2.175 0.535 0.187 0.875 0.500 CB 1.331 27 residues pruned to eliminate duplicates Z: 7 2.982 1.303 0.705 0.441 0.833 0.500 N 0.699 Z: 14 9.967 1.757 0.309 0.583 0.923 0.462 O 1.202 14 residues pruned to eliminate duplicates Z: 16 10.773 1.942 0.382 0.491 0.733 0.667 CB 1.426 16 residues pruned to eliminate duplicates Z: 13 21.176 2.053 0.496 0.753 1.000 0.667 CB 1.589 10 residues pruned to eliminate duplicates Z: 11 21.800 2.099 0.507 0.832 1.000 0.600 CB 1.636 11 residues pruned to eliminate duplicates Z: 15 15.647 2.027 0.549 0.630 0.857 0.643 CB 1.376 15 residues pruned to eliminate duplicates Z: 12 16.801 2.123 0.575 0.705 0.818 0.636 CB 1.537 12 residues pruned to eliminate duplicates Z: 10 10.539 2.124 0.278 0.615 0.889 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 12 10.039 2.041 0.593 0.469 0.727 0.455 CB 1.321 12 residues pruned to eliminate duplicates Z: 22 11.762 1.959 0.319 0.392 0.857 0.476 CB 1.299 29 residues pruned to eliminate duplicates Z: 7 17.847 2.231 0.431 0.830 1.000 0.833 CB 1.716 7 residues pruned to eliminate duplicates Z: 13 12.519 1.994 0.418 0.426 0.917 0.333 CB 1.507 13 residues pruned to eliminate duplicates Z: 14 10.974 2.052 0.237 0.583 0.846 0.385 CB 1.309 14 residues pruned to eliminate duplicates Z: 20 13.748 1.890 0.549 0.388 0.842 0.368 CB 1.441 20 residues pruned to eliminate duplicates Z: 16 14.545 2.060 0.321 0.439 0.933 0.467 CB 1.576 16 residues pruned to eliminate duplicates Z: 15 16.537 2.069 0.452 0.545 0.929 0.571 CB 1.517 15 residues pruned to eliminate duplicates Z: 18 13.143 1.996 0.261 0.481 0.941 0.706 CB 1.371 18 residues pruned to eliminate duplicates Z: 9 6.674 1.843 0.253 0.348 1.000 0.375 N 1.206 9 residues pruned to eliminate duplicates Z: 13 9.875 1.836 0.873 0.333 0.833 0.500 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 10.781 2.064 0.937 0.870 0.875 0.875 CB 0.795 9 residues pruned to eliminate duplicates Z: 12 9.398 1.670 0.611 0.847 0.909 0.636 CB 0.860 10 residues pruned to eliminate duplicates Z: 9 8.346 1.982 0.452 0.804 0.750 0.625 CB 1.049 9 residues pruned to eliminate duplicates Z: 28 19.126 1.987 0.542 0.525 0.889 0.519 CB 1.319 33 residues pruned to eliminate duplicates Z: 7 10.018 1.932 1.118 0.802 0.833 0.667 CB 0.921 7 residues pruned to eliminate duplicates Z: 12 9.442 2.079 0.494 0.657 0.818 0.455 CB 0.969 12 residues pruned to eliminate duplicates Z: 18 11.368 1.890 0.615 0.523 0.706 0.529 CB 1.251 18 residues pruned to eliminate duplicates Z: 22 11.274 1.886 0.659 0.490 0.619 0.381 CB 1.283 18 residues pruned to eliminate duplicates Z: 14 10.340 1.884 1.023 0.744 0.692 0.385 CB 0.874 14 residues pruned to eliminate duplicates Z: 19 13.309 1.811 0.643 0.578 0.833 0.611 CB 1.174 19 residues pruned to eliminate duplicates Z: 14 6.154 1.855 0.898 0.360 0.769 0.462 CB 0.733 14 residues pruned to eliminate duplicates Z: 39 14.496 1.884 0.536 0.419 0.763 0.395 CB 1.159 39 residues pruned to eliminate duplicates Z: 6 5.044 1.701 0.438 0.580 0.800 0.400 CB 1.067 Z: 6 3.964 1.603 0.874 0.207 0.600 0.200 O 1.392 6 residues pruned to eliminate duplicates Z: 8 4.554 1.640 0.184 0.407 0.714 0.286 O 1.368 13 residues pruned to eliminate duplicates Z: 10 16.308 1.738 0.934 0.754 0.889 0.667 CB 1.450 8 residues pruned to eliminate duplicates Z: 12 14.707 1.542 0.727 0.829 1.000 0.818 CB 1.253 10 residues pruned to eliminate duplicates Z: 14 15.710 1.549 0.757 0.704 1.000 0.769 CB 1.330 12 residues pruned to eliminate duplicates Z: 9 18.954 1.779 0.911 0.804 1.000 0.750 CB 1.512 13 residues pruned to eliminate duplicates Z: 9 14.049 1.761 0.708 0.780 0.875 0.500 CB 1.474 9 residues pruned to eliminate duplicates Z: 8 7.648 1.680 0.685 0.414 1.000 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 7.329 1.667 0.727 0.437 0.857 0.571 CB 1.199 7 residues pruned to eliminate duplicates Z: 13 13.347 1.538 0.915 0.760 1.000 0.750 CB 1.038 11 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 11 B: 18 C: 14 D: 7 E: 15 F: 22 G: 49 H: 13 CC for partial structure against native data = 19.49 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.623, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.795, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.793, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.790, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.786, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.783, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.779, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.776, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1115 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.519 1.734 0.864 0.758 0.778 0.667 CB 0.898 B: 7 17.846 2.162 0.764 0.809 0.833 0.500 CB 1.752 C: 8 13.229 2.070 0.562 0.788 0.714 0.714 CB 1.680 8 residues pruned to eliminate duplicates D: 20 21.307 1.863 0.744 0.856 0.947 0.842 CB 1.171 E: 11 19.938 2.286 0.572 0.763 1.000 0.500 CB 1.388 F: 9 18.086 2.027 0.832 0.845 0.875 0.750 CB 1.463 7 residues pruned to eliminate duplicates G: 12 16.925 2.148 0.526 0.811 1.000 0.636 CB 1.187 12 residues pruned to eliminate duplicates H: 10 14.289 1.956 0.548 0.717 1.000 0.444 CB 1.292 I: 17 25.920 2.042 0.651 0.871 1.000 0.750 CB 1.402 18 residues pruned to eliminate duplicates J: 17 26.015 1.970 1.004 0.802 0.938 0.312 CB 1.349 17 residues pruned to eliminate duplicates K: 10 16.090 2.103 0.672 0.791 0.778 0.667 CB 1.518 10 residues pruned to eliminate duplicates L: 9 13.988 1.943 0.704 0.715 0.875 0.625 CB 1.405 9 residues pruned to eliminate duplicates M: 8 16.028 2.070 0.468 0.861 1.000 1.000 CB 1.464 8 residues pruned to eliminate duplicates N: 11 10.146 1.757 0.267 0.806 1.000 0.800 CB 1.104 11 residues pruned to eliminate duplicates O: 19 30.018 2.042 0.755 0.864 0.944 0.667 CB 1.533 19 residues pruned to eliminate duplicates P: 9 9.046 2.091 0.277 0.660 0.750 0.250 CB 1.377 7 residues pruned to eliminate duplicates Q: 13 16.992 1.643 0.871 0.818 0.917 0.750 CB 1.320 R: 10 10.709 1.840 0.445 0.643 0.778 0.667 CB 1.509 10 residues pruned to eliminate duplicates S: 18 30.022 2.087 0.719 0.860 0.941 0.706 CB 1.585 18 residues pruned to eliminate duplicates T: 17 6.463 2.032 0.349 0.398 0.562 0.438 CB 1.167 U: 17 18.009 2.005 0.627 0.789 0.812 0.688 CB 1.318 17 residues pruned to eliminate duplicates V: 12 12.887 2.117 0.559 0.704 0.818 0.455 CB 1.195 12 residues pruned to eliminate duplicates W: 13 17.417 2.014 0.405 0.836 1.000 0.750 CB 1.329 13 residues pruned to eliminate duplicates X: 16 16.107 1.876 0.602 0.795 0.800 0.467 CB 1.335 16 residues pruned to eliminate duplicates Y: 11 10.671 1.936 0.843 0.816 0.900 0.400 CB 0.798 Z: 13 19.482 1.624 0.820 0.852 1.000 0.833 CB 1.407 13 residues pruned to eliminate duplicates Z: 13 16.550 1.685 0.573 0.867 1.000 0.833 CB 1.319 13 residues pruned to eliminate duplicates Z: 8 14.993 2.067 0.206 0.793 1.000 0.857 N 1.758 Z: 19 25.148 1.974 0.510 0.849 0.944 0.833 CB 1.560 19 residues pruned to eliminate duplicates Z: 7 7.801 2.128 0.768 0.744 0.667 0.500 CB 1.020 8 residues pruned to eliminate duplicates Z: 10 9.960 2.030 0.205 0.695 0.667 0.556 O 1.703 10 residues pruned to eliminate duplicates Z: 15 18.247 1.915 0.651 0.827 0.929 0.714 CB 1.251 15 residues pruned to eliminate duplicates Z: 8 3.616 1.871 0.500 0.798 0.714 0.571 CB 0.525 Z: 9 14.443 1.959 0.653 0.628 0.750 0.750 N 1.863 9 residues pruned to eliminate duplicates Z: 8 5.795 1.874 0.679 0.624 0.714 0.429 CB 0.867 Z: 6 4.523 1.814 0.384 0.861 0.800 0.800 CB 0.740 6 residues pruned to eliminate duplicates Z: 9 3.692 1.540 0.280 0.359 0.625 0.375 N 1.234 Z: 19 12.598 2.032 0.494 0.428 0.833 0.444 CB 1.264 28 residues pruned to eliminate duplicates Z: 13 11.712 1.751 0.702 0.742 0.833 0.583 CB 1.096 13 residues pruned to eliminate duplicates Z: 6 5.926 1.908 0.482 0.819 1.000 0.600 CB 0.711 7 residues pruned to eliminate duplicates Z: 11 6.372 1.759 0.062 0.509 1.000 0.500 CB 1.069 Z: 8 10.433 2.012 0.624 0.808 1.000 0.714 CB 0.922 6 residues pruned to eliminate duplicates Z: 6 11.179 1.597 0.941 0.647 1.000 0.400 CA 1.406 Z: 10 5.140 1.990 0.145 0.859 1.000 1.000 CB 0.553 14 residues pruned to eliminate duplicates Z: 6 5.731 1.372 0.769 0.650 1.000 0.400 CA 0.918 6 residues pruned to eliminate duplicates Z: 14 15.735 1.906 0.605 0.558 1.000 0.692 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 6.954 1.982 0.552 0.300 1.000 0.800 CB 1.263 Z: 12 8.214 1.840 0.557 0.845 0.818 0.727 CB 0.785 12 residues pruned to eliminate duplicates Z: 9 11.796 1.733 0.572 0.811 1.000 0.625 CB 1.168 9 residues pruned to eliminate duplicates Z: 7 8.198 1.689 0.309 0.771 1.000 1.000 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 6.428 1.842 0.644 0.866 0.889 0.889 CB 0.583 Z: 10 10.871 2.049 0.245 0.802 0.889 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 7 3.098 1.894 -0.122 0.423 0.833 0.333 CB 0.989 Z: 13 16.974 1.757 0.610 0.833 1.000 0.583 CB 1.299 13 residues pruned to eliminate duplicates Z: 8 3.155 1.411 0.087 0.582 0.714 0.714 N 1.006 Z: 7 5.103 1.900 0.570 0.330 0.667 0.333 N 1.262 Z: 6 4.874 1.734 0.354 0.523 1.000 0.600 N 0.908 Z: 6 2.608 2.085 0.712 0.876 1.000 1.000 CB 0.238 6 1.527 1.703 0.287 0.308 0.600 0.400 CB 0.643 ? Z: 7 5.884 1.618 1.016 0.840 0.833 0.667 CB 0.660 5 residues pruned to eliminate duplicates Z: 6 2.185 1.300 1.226 0.293 0.600 0.400 CB 0.710 Z: 18 6.138 1.593 0.443 0.422 0.706 0.176 CB 0.994 25 residues pruned to eliminate duplicates Z: 17 34.673 2.079 1.059 0.858 0.938 0.562 CB 1.590 19 residues pruned to eliminate duplicates Z: 6 4.136 1.447 0.560 0.592 0.800 0.800 CB 0.938 Z: 8 5.801 1.700 0.400 0.749 0.857 0.571 CB 0.860 7 residues pruned to eliminate duplicates Z: 10 7.383 1.972 0.459 0.533 0.778 0.444 CB 1.065 Z: 8 4.246 2.063 0.560 0.574 0.571 0.429 CB 0.812 8 residues pruned to eliminate duplicates Z: 8 4.274 1.714 0.163 0.418 0.857 0.571 CB 1.030 Z: 8 3.047 1.472 0.215 0.674 0.857 0.429 CB 0.640 8 residues pruned to eliminate duplicates Z: 9 3.240 1.554 0.392 0.250 0.750 0.500 CB 0.942 Z: 7 4.902 1.835 0.241 0.400 0.833 0.667 CB 1.172 7 residues pruned to eliminate duplicates Z: 11 5.690 1.599 0.663 0.282 0.700 0.400 CB 1.236 Z: 8 8.774 2.044 0.236 0.839 1.000 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 12 4.745 1.963 0.413 0.448 0.636 0.545 CB 0.854 12 residues pruned to eliminate duplicates Z: 14 18.700 1.730 0.796 0.776 1.000 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 10 4.518 1.621 0.261 0.362 0.778 0.444 CB 1.099 Z: 10 11.956 1.739 0.676 0.740 0.889 0.667 CB 1.240 9 residues pruned to eliminate duplicates Z: 12 6.776 1.735 0.328 0.621 0.909 0.364 CB 0.870 12 residues pruned to eliminate duplicates Z: 7 4.793 1.740 0.705 0.674 0.500 0.333 CB 1.123 7 residues pruned to eliminate duplicates Z: 9 6.418 1.773 0.420 0.437 0.750 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 7 4.586 1.958 0.606 0.581 0.833 0.500 CB 0.661 7 residues pruned to eliminate duplicates Z: 10 19.981 2.018 0.666 0.808 1.000 0.889 N 1.514 12 residues pruned to eliminate duplicates Z: 7 3.288 1.903 -0.042 0.727 0.833 0.500 CB 0.720 Z: 8 3.125 1.490 0.195 0.258 0.857 0.429 CB 1.022 Z: 8 6.866 1.667 0.744 0.319 0.714 0.429 N 1.526 Z: 14 8.205 1.618 0.302 0.346 0.923 0.615 CB 1.384 Z: 6 7.121 1.974 0.567 0.403 0.800 0.800 CB 1.425 7 residues pruned to eliminate duplicates Z: 10 15.842 1.910 0.545 0.716 1.000 0.667 CB 1.471 8 residues pruned to eliminate duplicates Z: 6 2.344 1.333 0.429 0.352 0.600 0.400 N 1.076 Z: 12 16.486 1.738 0.801 0.655 1.000 0.636 CA 1.375 12 residues pruned to eliminate duplicates Z: 9 3.192 1.428 0.139 0.381 0.750 0.750 N 1.050 Z: 6 2.371 1.267 0.401 0.443 0.600 0.400 O 1.056 Z: 7 11.061 1.895 0.429 0.816 1.000 0.833 CB 1.268 10 residues pruned to eliminate duplicates Z: 6 2.604 1.432 0.043 0.283 0.800 0.400 N 1.244 Z: 10 3.247 1.829 -0.292 0.295 0.778 0.667 CB 1.351 6 residues pruned to eliminate duplicates Z: 16 3.109 1.382 0.337 0.281 0.667 0.467 CB 0.834 6 residues pruned to eliminate duplicates Z: 7 2.396 1.951 0.436 0.332 0.333 0.167 N 1.259 6 residues pruned to eliminate duplicates Z: 7 5.446 1.630 0.917 0.554 0.667 0.667 CB 1.013 Z: 7 4.908 1.870 0.384 0.247 1.000 0.667 CB 1.036 6 residues pruned to eliminate duplicates 6 1.633 1.530 -0.287 0.443 0.800 0.400 CB 0.887 ? Z: 13 9.769 1.761 0.642 0.512 0.750 0.500 CB 1.285 14 residues pruned to eliminate duplicates Z: 13 4.664 2.013 0.002 0.563 0.833 0.417 CB 0.754 13 residues pruned to eliminate duplicates Z: 6 4.120 1.782 0.597 0.200 0.600 0.400 N 1.541 Z: 12 12.004 1.792 0.629 0.795 0.909 0.636 N 1.054 12 residues pruned to eliminate duplicates 6 1.558 1.335 0.539 0.298 0.600 0.400 CB 0.708 ? Z: 13 17.785 1.758 0.688 0.811 1.000 0.833 CB 1.320 14 residues pruned to eliminate duplicates Z: 6 2.689 1.641 0.326 0.173 1.000 0.400 N 0.821 Using tripeptides from previous cycle as seeds Z: 11 13.670 1.907 0.389 0.634 0.900 0.400 CB 1.600 11 residues pruned to eliminate duplicates Z: 9 11.304 2.107 0.161 0.821 0.875 0.875 CB 1.413 9 residues pruned to eliminate duplicates Z: 11 15.552 1.993 0.517 0.522 1.000 0.700 CB 1.591 11 residues pruned to eliminate duplicates Z: 11 16.502 2.008 0.549 0.874 0.900 0.800 CB 1.357 10 residues pruned to eliminate duplicates Z: 10 18.879 2.068 0.711 0.841 0.889 0.778 CB 1.492 11 residues pruned to eliminate duplicates Z: 10 17.140 2.039 0.777 0.873 0.889 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 14 16.136 1.873 0.659 0.699 0.923 0.769 CB 1.301 14 residues pruned to eliminate duplicates Z: 15 15.212 1.885 0.683 0.698 0.857 0.643 CB 1.248 15 residues pruned to eliminate duplicates Z: 18 22.281 2.017 0.788 0.616 0.882 0.647 CB 1.522 15 residues pruned to eliminate duplicates Z: 18 31.120 2.072 0.856 0.853 0.941 0.706 CB 1.542 18 residues pruned to eliminate duplicates Z: 23 24.400 1.991 0.682 0.720 0.864 0.591 CB 1.474 25 residues pruned to eliminate duplicates Z: 18 29.746 1.998 0.745 0.883 1.000 0.824 CB 1.497 18 residues pruned to eliminate duplicates Z: 22 22.772 1.917 0.685 0.706 0.905 0.762 CB 1.410 22 residues pruned to eliminate duplicates Z: 20 30.615 1.960 1.028 0.775 0.895 0.632 CB 1.549 20 residues pruned to eliminate duplicates Z: 17 16.976 2.039 0.613 0.609 0.812 0.625 CB 1.432 17 residues pruned to eliminate duplicates Z: 22 19.981 1.840 0.576 0.733 0.905 0.571 CB 1.347 22 residues pruned to eliminate duplicates Z: 16 21.506 2.033 0.999 0.699 0.933 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 20 25.757 2.019 0.760 0.778 0.895 0.895 CB 1.454 20 residues pruned to eliminate duplicates Z: 23 22.561 1.869 0.831 0.698 0.909 0.500 N 1.290 23 residues pruned to eliminate duplicates Z: 27 23.347 1.847 0.728 0.619 0.962 0.385 CB 1.333 20 residues pruned to eliminate duplicates Z: 19 23.699 1.972 0.645 0.833 0.889 0.389 CB 1.453 19 residues pruned to eliminate duplicates Z: 18 9.108 1.761 0.651 0.468 0.765 0.412 CB 1.026 18 residues pruned to eliminate duplicates Z: 14 11.287 1.959 0.612 0.568 0.769 0.385 CB 1.206 14 residues pruned to eliminate duplicates Z: 17 8.742 1.762 0.594 0.427 0.750 0.438 CB 1.120 17 residues pruned to eliminate duplicates Z: 6 4.404 1.795 0.328 0.365 0.800 0.400 CB 1.195 Z: 7 4.505 1.492 0.508 0.358 0.833 0.667 CB 1.143 12 residues pruned to eliminate duplicates Z: 10 11.659 2.023 0.090 0.784 0.778 0.667 O 1.764 9 residues pruned to eliminate duplicates Z: 9 15.937 2.119 0.253 0.809 0.875 0.750 CB 1.853 8 residues pruned to eliminate duplicates Z: 9 15.255 2.044 0.283 0.837 0.875 0.875 O 1.757 10 residues pruned to eliminate duplicates Z: 12 12.029 1.799 0.161 0.776 1.000 0.636 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 14.780 1.967 0.270 0.789 0.889 0.667 CB 1.721 11 residues pruned to eliminate duplicates Z: 12 15.851 1.777 0.654 0.749 0.818 0.636 O 1.591 10 residues pruned to eliminate duplicates Z: 11 8.121 1.812 0.099 0.693 0.700 0.500 O 1.545 11 residues pruned to eliminate duplicates Z: 8 11.365 1.982 0.279 0.704 0.857 0.714 CB 1.642 8 residues pruned to eliminate duplicates Z: 14 11.322 1.862 0.395 0.634 0.769 0.692 CB 1.385 21 residues pruned to eliminate duplicates Z: 6 5.088 1.685 0.072 0.615 1.000 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 9 5.458 1.824 0.040 0.466 0.875 0.375 CB 1.203 10 residues pruned to eliminate duplicates Z: 6 3.263 1.625 0.609 0.472 0.600 0.200 N 0.957 Z: 6 5.343 1.550 0.548 0.616 0.800 0.600 N 1.115 5 residues pruned to eliminate duplicates Z: 7 6.572 1.566 0.440 0.474 1.000 0.667 N 1.222 7 residues pruned to eliminate duplicates Z: 6 4.884 1.693 0.734 0.572 1.000 0.200 CB 0.694 Z: 9 7.304 1.630 0.365 0.690 1.000 0.250 CB 0.975 10 residues pruned to eliminate duplicates Z: 8 5.812 1.681 0.519 0.698 0.857 0.143 CB 0.838 8 residues pruned to eliminate duplicates Z: 15 4.246 1.597 0.560 0.228 0.643 0.214 CB 0.972 15 residues pruned to eliminate duplicates Z: 10 14.920 2.012 0.505 0.438 1.000 0.444 CB 1.751 9 residues pruned to eliminate duplicates Z: 13 12.663 1.916 0.358 0.755 1.000 0.583 CB 1.119 13 residues pruned to eliminate duplicates Z: 11 7.875 1.898 0.139 0.409 0.900 0.700 CB 1.408 11 residues pruned to eliminate duplicates Z: 26 11.873 1.932 0.491 0.449 0.760 0.320 CB 1.143 20 residues pruned to eliminate duplicates Z: 11 15.332 2.028 0.453 0.747 0.900 0.500 CB 1.466 11 residues pruned to eliminate duplicates Z: 13 7.884 2.133 0.121 0.571 0.750 0.167 CB 1.186 13 residues pruned to eliminate duplicates Z: 29 16.228 2.085 0.460 0.473 0.786 0.393 CB 1.317 35 residues pruned to eliminate duplicates Z: 12 17.299 2.106 0.493 0.733 0.909 0.636 CB 1.480 25 residues pruned to eliminate duplicates Z: 9 16.036 2.288 0.528 0.779 0.875 0.500 CB 1.450 11 residues pruned to eliminate duplicates Z: 13 10.680 2.022 0.559 0.481 0.667 0.333 CB 1.495 11 residues pruned to eliminate duplicates Z: 10 13.806 2.053 0.591 0.636 1.000 0.889 CB 1.240 10 residues pruned to eliminate duplicates Z: 14 18.640 1.955 0.433 0.722 1.000 0.769 N 1.510 12 residues pruned to eliminate duplicates Z: 14 13.790 1.767 0.320 0.707 0.923 0.769 CB 1.472 14 residues pruned to eliminate duplicates Z: 15 14.951 1.973 0.529 0.563 0.786 0.571 N 1.585 15 residues pruned to eliminate duplicates Z: 10 17.254 2.141 0.360 0.828 0.889 0.889 CB 1.673 10 residues pruned to eliminate duplicates Z: 17 13.480 1.942 0.344 0.541 0.938 0.625 CB 1.323 17 residues pruned to eliminate duplicates Z: 6 6.710 1.950 0.444 0.702 0.600 0.400 O 1.478 6 residues pruned to eliminate duplicates Z: 10 9.320 2.006 0.279 0.510 0.889 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 8 12.235 2.205 0.290 0.665 0.857 0.571 CB 1.628 8 residues pruned to eliminate duplicates Z: 15 11.135 1.949 0.343 0.567 0.786 0.643 CB 1.357 15 residues pruned to eliminate duplicates Z: 12 8.143 1.922 0.507 0.518 0.727 0.364 CB 1.145 12 residues pruned to eliminate duplicates Z: 15 8.467 1.931 0.131 0.515 0.786 0.429 CB 1.299 12 residues pruned to eliminate duplicates Z: 14 14.786 2.085 0.396 0.656 0.923 0.615 CB 1.320 14 residues pruned to eliminate duplicates Z: 18 11.204 1.874 0.372 0.364 0.941 0.529 CB 1.299 13 residues pruned to eliminate duplicates Z: 8 4.000 1.416 0.585 0.517 0.714 0.286 CB 0.927 8 residues pruned to eliminate duplicates Z: 17 11.367 1.965 0.392 0.484 0.875 0.562 CB 1.206 19 residues pruned to eliminate duplicates Z: 10 4.160 1.748 0.367 0.281 0.778 0.556 CB 0.955 9 residues pruned to eliminate duplicates Z: 6 6.438 1.674 0.719 0.827 1.000 0.800 CB 0.754 6 residues pruned to eliminate duplicates Z: 9 8.326 1.921 0.263 0.355 1.000 0.375 CB 1.420 Z: 13 16.175 2.004 0.602 0.840 0.917 0.500 CB 1.183 13 residues pruned to eliminate duplicates Z: 7 11.412 2.128 0.624 0.874 1.000 1.000 CB 0.981 7 residues pruned to eliminate duplicates Z: 8 10.538 2.056 0.705 0.742 0.857 0.714 CB 1.067 8 residues pruned to eliminate duplicates Z: 10 9.953 1.928 0.772 0.673 0.778 0.556 CB 1.065 10 residues pruned to eliminate duplicates Z: 9 14.723 2.214 0.643 0.684 0.875 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 6 15.419 2.411 1.044 0.845 1.000 0.800 CB 1.041 6 residues pruned to eliminate duplicates Z: 8 9.672 2.097 1.002 0.759 0.714 0.429 CB 0.968 8 residues pruned to eliminate duplicates Z: 8 9.268 2.129 0.867 0.846 0.857 0.571 CB 0.764 8 residues pruned to eliminate duplicates Z: 12 13.800 1.993 0.894 0.815 0.818 0.455 CB 1.024 12 residues pruned to eliminate duplicates Z: 9 10.363 1.860 0.583 0.573 0.875 0.750 CB 1.326 9 residues pruned to eliminate duplicates Z: 9 12.149 2.063 0.557 0.711 0.750 0.500 CB 1.472 9 residues pruned to eliminate duplicates Z: 27 8.793 1.856 0.604 0.301 0.731 0.462 CB 0.990 32 residues pruned to eliminate duplicates Z: 15 11.520 2.003 0.793 0.679 0.714 0.357 CB 1.018 15 residues pruned to eliminate duplicates Z: 7 3.001 1.958 0.624 0.120 0.667 0.167 CB 0.932 Z: 8 5.003 1.687 0.735 0.183 0.714 0.429 O 1.324 Z: 7 4.207 1.417 0.706 0.299 0.833 0.667 O 1.068 5 residues pruned to eliminate duplicates Z: 7 5.333 1.441 0.390 0.527 1.000 0.500 N 1.058 7 residues pruned to eliminate duplicates Z: 12 16.561 1.867 0.792 0.812 0.909 0.636 CB 1.252 12 residues pruned to eliminate duplicates Z: 13 21.686 1.832 0.915 0.785 1.000 0.667 CB 1.389 13 residues pruned to eliminate duplicates Z: 12 18.547 1.730 0.923 0.845 0.909 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 20 12.377 1.747 0.476 0.594 0.842 0.526 CB 1.195 20 residues pruned to eliminate duplicates Z: 18 14.408 1.777 0.655 0.616 0.882 0.529 CB 1.206 18 residues pruned to eliminate duplicates Z: 12 18.444 1.725 0.839 0.812 1.000 0.636 CB 1.337 12 residues pruned to eliminate duplicates Z: 13 8.057 1.733 0.445 0.469 0.750 0.250 CB 1.279 11 residues pruned to eliminate duplicates Z: 13 20.004 1.817 0.844 0.817 1.000 0.583 CB 1.309 15 residues pruned to eliminate duplicates Z: 13 19.766 1.822 0.867 0.810 1.000 0.583 CB 1.280 13 residues pruned to eliminate duplicates Z: 13 18.841 1.800 0.756 0.816 1.000 0.833 CB 1.308 13 residues pruned to eliminate duplicates Z: 11 3.054 1.530 0.458 0.127 0.700 0.300 N 0.986 7 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 10 E: 15 F: 24 G: 12 H: 50 I: 10 J: 17 CC for partial structure against native data = 20.66 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.716, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.795, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.793, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.789, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.787, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.783, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.777, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1129 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 29.722 2.145 0.615 0.889 1.000 0.800 CB 1.596 B: 17 32.377 2.106 0.622 0.904 1.000 1.000 CB 1.687 16 residues pruned to eliminate duplicates C: 10 19.484 2.180 0.542 0.757 1.000 0.444 CB 1.537 D: 18 28.162 1.955 0.802 0.809 1.000 0.647 CB 1.481 18 residues pruned to eliminate duplicates E: 10 15.647 1.877 0.492 0.855 0.889 0.667 O 1.547 F: 8 3.860 1.906 -0.068 0.881 0.857 0.857 CB 0.694 G: 8 6.288 1.962 0.250 0.897 1.000 0.857 CB 0.694 8 residues pruned to eliminate duplicates H: 7 10.930 2.050 0.649 0.676 0.667 0.500 N 1.685 7 residues pruned to eliminate duplicates I: 15 20.079 2.145 0.641 0.859 0.857 0.500 CB 1.309 16 residues pruned to eliminate duplicates J: 6 3.352 1.903 0.243 0.407 0.800 0.600 CB 0.873 K: 12 12.542 1.934 0.273 0.723 1.000 0.727 CB 1.256 L: 16 25.142 2.092 0.501 0.852 1.000 0.800 CB 1.530 16 residues pruned to eliminate duplicates M: 10 8.261 1.973 0.669 0.615 0.778 0.444 CB 0.964 N: 6 4.506 2.098 0.544 0.853 1.000 0.800 CB 0.460 O: 9 5.958 1.812 0.549 0.885 0.875 0.875 CB 0.619 P: 12 18.909 2.042 0.466 0.852 1.000 0.727 CB 1.409 11 residues pruned to eliminate duplicates Q: 12 19.416 1.994 0.569 0.783 1.000 0.727 CB 1.458 12 residues pruned to eliminate duplicates R: 9 16.232 1.872 0.487 0.783 1.000 0.750 CB 1.607 8 residues pruned to eliminate duplicates S: 6 3.226 1.803 0.445 0.753 0.800 0.800 CB 0.553 6 residues pruned to eliminate duplicates T: 17 34.042 2.126 0.786 0.861 1.000 0.750 CB 1.646 16 residues pruned to eliminate duplicates U: 12 18.264 2.055 0.684 0.738 0.727 0.727 CB 1.767 12 residues pruned to eliminate duplicates V: 11 6.126 1.843 0.452 0.240 0.700 0.300 CB 1.398 6 residues pruned to eliminate duplicates W: 6 9.165 2.299 0.648 0.296 1.000 0.600 CB 1.359 11 residues pruned to eliminate duplicates X: 12 12.567 1.991 0.262 0.779 0.909 0.455 CB 1.296 12 residues pruned to eliminate duplicates Y: 10 21.773 2.170 0.470 0.893 1.000 0.889 CB 1.633 11 residues pruned to eliminate duplicates Z: 10 3.719 1.655 0.769 0.454 0.889 0.667 CB 0.500 3 residues pruned to eliminate duplicates Z: 6 11.515 1.960 0.872 0.787 1.000 1.000 CB 1.090 6 residues pruned to eliminate duplicates Z: 18 26.691 2.008 0.810 0.874 0.941 0.765 CB 1.378 18 residues pruned to eliminate duplicates Z: 7 2.941 1.758 0.353 0.413 0.667 0.500 CB 0.829 7 residues pruned to eliminate duplicates Z: 6 7.690 1.662 0.839 0.843 1.000 0.800 CB 0.838 Z: 7 4.763 1.860 0.104 0.531 0.833 0.833 CB 1.103 Z: 19 6.363 1.803 0.125 0.249 0.778 0.500 CB 1.268 Z: 7 3.520 1.734 0.092 0.259 0.667 0.333 CB 1.498 Z: 13 9.764 1.793 0.428 0.725 0.833 0.500 N 1.078 13 residues pruned to eliminate duplicates Z: 12 4.909 1.865 0.130 0.261 0.818 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 8 2.508 1.539 0.342 0.208 0.571 0.429 C 1.135 Z: 8 2.528 1.845 0.529 0.814 1.000 0.571 CB 0.258 8 residues pruned to eliminate duplicates Z: 11 19.433 2.104 0.584 0.793 0.900 0.700 N 1.585 9 residues pruned to eliminate duplicates Z: 11 15.792 1.907 0.597 0.658 0.900 0.800 CB 1.574 10 residues pruned to eliminate duplicates Z: 12 15.246 1.579 0.935 0.759 1.000 0.455 CB 1.195 Z: 10 14.656 1.672 0.822 0.831 1.000 0.556 N 1.206 8 residues pruned to eliminate duplicates Z: 11 13.765 1.763 0.581 0.787 0.900 0.500 CB 1.349 11 residues pruned to eliminate duplicates Z: 6 4.171 1.939 0.328 0.849 1.000 1.000 CB 0.537 6 residues pruned to eliminate duplicates 6 1.477 1.447 0.135 0.300 0.600 0.400 CB 0.839 ? Z: 10 3.948 1.770 0.301 0.228 0.556 0.444 N 1.414 Z: 7 4.603 1.728 0.379 0.388 0.667 0.667 CB 1.332 Z: 8 11.600 1.854 0.487 0.759 1.000 0.714 CB 1.264 6 residues pruned to eliminate duplicates Z: 18 7.779 1.821 0.220 0.499 0.941 0.529 CB 0.903 14 residues pruned to eliminate duplicates Z: 7 8.823 1.602 0.612 0.793 1.000 0.833 CB 1.078 Z: 15 27.709 2.140 0.866 0.824 0.929 0.643 CB 1.508 15 residues pruned to eliminate duplicates Z: 13 12.381 1.922 0.483 0.743 0.833 0.750 CB 1.210 13 residues pruned to eliminate duplicates Z: 11 8.071 2.020 0.216 0.320 0.900 0.500 CB 1.408 11 residues pruned to eliminate duplicates Z: 7 15.674 2.128 0.531 0.800 0.833 0.667 N 1.813 7 residues pruned to eliminate duplicates Z: 8 5.794 1.794 0.375 0.724 0.714 0.571 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 5.950 1.963 0.482 0.467 0.750 0.625 CB 0.997 Z: 8 3.496 1.555 0.767 0.221 0.571 0.286 CB 1.168 Z: 13 10.295 1.530 0.811 0.730 0.833 0.500 CB 1.047 13 residues pruned to eliminate duplicates Z: 7 3.750 1.968 0.042 0.776 1.000 0.833 CB 0.585 6 residues pruned to eliminate duplicates Z: 10 12.084 1.834 0.530 0.810 0.889 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 6 3.383 1.714 0.323 0.426 0.800 0.400 CB 0.900 5 residues pruned to eliminate duplicates Z: 12 6.660 1.955 0.383 0.302 0.727 0.364 CB 1.274 7 residues pruned to eliminate duplicates Z: 9 18.407 1.872 0.691 0.885 1.000 0.875 CB 1.484 10 residues pruned to eliminate duplicates Z: 11 16.896 2.071 0.382 0.787 1.000 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 8 6.617 1.857 0.251 0.367 0.857 0.429 N 1.447 Z: 11 5.720 1.564 0.603 0.305 0.700 0.500 CB 1.280 Z: 7 7.039 1.793 0.179 0.553 1.000 0.833 CB 1.290 Z: 11 12.148 1.696 0.649 0.800 0.900 0.800 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 5.724 1.690 0.252 0.244 0.800 0.500 N 1.436 Z: 6 2.493 1.332 0.463 0.502 0.600 0.600 N 0.952 Z: 12 15.407 1.977 0.495 0.846 0.818 0.727 N 1.427 12 residues pruned to eliminate duplicates Z: 6 4.936 1.756 -0.006 0.485 1.000 0.600 CB 1.283 Z: 7 5.044 2.128 0.592 0.883 1.000 0.833 CB 0.439 7 residues pruned to eliminate duplicates Z: 9 9.989 1.607 0.685 0.803 1.000 0.750 CB 1.001 Z: 6 2.994 1.840 -0.255 0.485 0.800 0.600 CB 1.239 Z: 11 3.069 1.651 0.183 0.338 0.600 0.300 CB 0.988 Z: 10 3.107 1.541 0.502 0.260 0.667 0.556 CB 0.883 Z: 11 21.593 2.141 0.537 0.842 1.000 0.700 N 1.546 15 residues pruned to eliminate duplicates Z: 7 6.446 2.083 0.779 0.842 1.000 0.833 CB 0.529 Z: 7 4.140 1.426 0.112 0.436 1.000 0.333 N 1.138 Z: 13 6.090 1.572 0.481 0.301 0.833 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 9 2.839 1.656 0.048 0.203 0.750 0.500 CB 1.097 Z: 9 3.986 1.441 0.488 0.296 0.750 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 8 3.865 1.301 0.402 0.437 0.857 0.571 CB 0.997 Z: 10 13.604 2.059 0.528 0.601 0.889 0.556 CB 1.474 10 residues pruned to eliminate duplicates Z: 7 2.819 1.718 0.318 0.250 0.833 0.833 CB 0.814 5 residues pruned to eliminate duplicates Z: 6 5.630 1.905 0.676 0.240 0.600 0.200 C 1.778 6 residues pruned to eliminate duplicates Z: 8 13.756 1.984 0.336 0.843 1.000 1.000 CB 1.460 8 residues pruned to eliminate duplicates Z: 8 6.384 1.529 0.520 0.759 0.857 0.714 CB 0.962 7 residues pruned to eliminate duplicates Z: 9 11.977 1.663 0.788 0.812 0.875 0.750 CA 1.241 9 residues pruned to eliminate duplicates Z: 9 9.530 1.656 0.471 0.605 0.875 0.375 CB 1.430 Z: 10 4.556 1.936 0.010 0.430 0.778 0.333 CB 1.073 10 residues pruned to eliminate duplicates Z: 13 5.526 1.629 0.720 0.322 0.667 0.167 CB 1.039 Z: 6 4.428 1.617 0.057 0.643 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 11 8.301 1.850 0.406 0.435 1.000 0.400 CB 1.080 7 residues pruned to eliminate duplicates Z: 9 3.031 1.284 0.655 0.266 0.750 0.500 N 0.879 Z: 9 9.321 1.558 0.643 0.788 0.875 0.750 CA 1.142 8 residues pruned to eliminate duplicates Z: 10 5.391 1.568 0.499 0.387 0.889 0.778 CB 0.970 10 residues pruned to eliminate duplicates Z: 9 4.971 1.585 0.756 0.307 0.750 0.375 CB 1.043 Z: 11 9.714 1.681 0.143 0.626 1.000 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 14 21.462 2.072 0.794 0.739 0.923 0.385 CB 1.401 14 residues pruned to eliminate duplicates Z: 11 12.213 1.874 0.586 0.587 0.800 0.700 N 1.494 11 residues pruned to eliminate duplicates Z: 12 18.894 1.838 0.826 0.878 0.909 0.636 CB 1.355 11 residues pruned to eliminate duplicates Z: 8 4.267 1.275 0.464 0.387 1.000 0.429 CA 0.974 Z: 6 5.523 1.361 0.445 0.767 1.000 0.800 N 0.991 Z: 6 3.857 1.400 0.671 0.392 0.800 0.600 N 1.034 Z: 7 3.348 1.542 0.194 0.200 0.833 0.167 CB 1.273 Z: 9 3.062 1.654 0.454 0.287 0.625 0.375 CB 0.915 Z: 10 10.818 1.817 0.343 0.766 0.889 0.333 CB 1.313 10 residues pruned to eliminate duplicates Z: 19 9.427 1.757 0.609 0.377 0.667 0.444 CB 1.346 19 residues pruned to eliminate duplicates Z: 12 2.881 1.293 0.164 0.372 0.818 0.455 CB 0.809 Using tripeptides from previous cycle as seeds Z: 8 4.121 1.792 0.075 0.127 0.857 0.429 CB 1.504 8 residues pruned to eliminate duplicates Z: 9 5.035 2.006 0.080 0.351 0.750 0.500 CB 1.287 9 residues pruned to eliminate duplicates Z: 10 6.177 1.870 -0.018 0.341 0.889 0.222 CB 1.500 10 residues pruned to eliminate duplicates Z: 10 7.619 2.021 0.341 0.219 0.889 0.333 CB 1.466 10 residues pruned to eliminate duplicates Z: 6 5.123 1.835 0.385 0.303 0.800 0.400 CA 1.404 4 residues pruned to eliminate duplicates Z: 8 4.133 1.699 0.664 0.126 0.857 0.143 CB 1.031 8 residues pruned to eliminate duplicates Z: 7 10.666 1.768 0.628 0.490 1.000 0.667 CB 1.528 6 residues pruned to eliminate duplicates Z: 8 20.461 2.094 0.445 0.844 1.000 0.857 CB 1.901 9 residues pruned to eliminate duplicates Z: 9 16.992 2.043 0.166 0.841 1.000 0.875 CB 1.881 9 residues pruned to eliminate duplicates Z: 7 17.685 2.225 0.451 0.697 1.000 0.833 N 1.867 7 residues pruned to eliminate duplicates Z: 8 13.259 2.076 0.492 0.677 0.857 0.714 CB 1.603 8 residues pruned to eliminate duplicates Z: 7 10.621 2.045 0.579 0.710 0.833 0.833 N 1.331 7 residues pruned to eliminate duplicates Z: 8 18.937 2.044 0.549 0.865 1.000 0.857 CA 1.656 8 residues pruned to eliminate duplicates Z: 10 11.001 1.877 0.545 0.750 0.667 0.667 N 1.516 10 residues pruned to eliminate duplicates Z: 11 13.309 1.862 0.596 0.793 0.800 0.600 CB 1.370 11 residues pruned to eliminate duplicates Z: 9 4.008 1.586 0.259 0.375 0.875 0.500 N 0.927 Z: 6 2.111 1.501 -0.096 0.537 1.000 0.600 CB 0.671 9 residues pruned to eliminate duplicates Z: 11 7.064 1.755 0.431 0.615 0.700 0.300 CB 1.140 11 residues pruned to eliminate duplicates Z: 21 14.145 1.901 0.480 0.557 0.850 0.500 CB 1.252 37 residues pruned to eliminate duplicates Z: 7 7.567 1.839 0.098 0.762 0.833 0.333 CB 1.454 Z: 8 11.299 1.911 0.482 0.776 0.857 0.714 CB 1.379 7 residues pruned to eliminate duplicates Z: 9 10.817 1.811 0.293 0.822 1.000 0.625 O 1.236 8 residues pruned to eliminate duplicates Z: 11 7.344 1.809 0.364 0.588 0.700 0.300 CB 1.237 11 residues pruned to eliminate duplicates Z: 8 8.540 1.901 0.289 0.679 0.857 0.286 CB 1.303 8 residues pruned to eliminate duplicates Z: 8 10.364 1.826 0.387 0.582 1.000 0.714 CB 1.430 8 residues pruned to eliminate duplicates Z: 13 9.177 1.753 0.354 0.602 0.750 0.583 CB 1.351 13 residues pruned to eliminate duplicates Z: 16 11.414 1.783 0.406 0.460 0.867 0.267 N 1.413 25 residues pruned to eliminate duplicates Z: 14 18.521 2.065 0.568 0.599 0.846 0.462 N 1.706 14 residues pruned to eliminate duplicates Z: 13 22.043 2.112 0.764 0.611 0.917 0.583 CA 1.677 13 residues pruned to eliminate duplicates Z: 15 19.885 2.148 0.496 0.729 0.786 0.429 CB 1.713 15 residues pruned to eliminate duplicates Z: 17 24.785 2.127 0.876 0.626 0.875 0.375 CB 1.576 17 residues pruned to eliminate duplicates Z: 15 15.706 2.007 0.687 0.540 0.786 0.500 CB 1.517 15 residues pruned to eliminate duplicates Z: 12 15.521 2.083 0.636 0.551 0.818 0.455 CA 1.597 12 residues pruned to eliminate duplicates Z: 12 27.218 2.185 0.862 0.765 0.909 0.636 N 1.754 12 residues pruned to eliminate duplicates Z: 18 19.622 1.964 0.803 0.506 0.882 0.353 CB 1.513 18 residues pruned to eliminate duplicates Z: 19 26.599 2.060 0.539 0.767 0.944 0.667 CB 1.653 19 residues pruned to eliminate duplicates Z: 16 26.932 2.139 0.805 0.718 0.867 0.733 CB 1.706 16 residues pruned to eliminate duplicates Z: 20 25.388 2.056 0.626 0.687 1.000 0.684 CB 1.468 20 residues pruned to eliminate duplicates Z: 19 19.021 2.048 0.792 0.649 0.722 0.500 CB 1.473 19 residues pruned to eliminate duplicates Z: 23 14.593 1.815 0.648 0.420 0.818 0.273 CB 1.382 23 residues pruned to eliminate duplicates Z: 23 23.254 1.961 0.829 0.636 0.864 0.455 CB 1.410 24 residues pruned to eliminate duplicates Z: 18 31.467 1.996 0.969 0.816 0.941 0.765 CB 1.568 18 residues pruned to eliminate duplicates Z: 21 28.324 1.973 0.887 0.726 1.000 0.700 CB 1.388 20 residues pruned to eliminate duplicates Z: 17 29.678 2.084 0.974 0.808 0.938 0.688 CB 1.470 17 residues pruned to eliminate duplicates Z: 20 23.486 2.054 0.747 0.771 0.842 0.632 CB 1.403 20 residues pruned to eliminate duplicates Z: 10 5.942 1.443 0.479 0.491 0.889 0.667 N 1.053 6 residues pruned to eliminate duplicates Z: 7 8.165 1.273 0.975 0.731 1.000 0.833 CA 1.077 8 residues pruned to eliminate duplicates 7 1.976 1.402 0.194 0.427 0.833 0.667 N 0.624 ? Z: 12 8.315 1.465 0.622 0.566 0.909 0.455 N 1.088 7 residues pruned to eliminate duplicates Z: 6 3.016 1.540 0.229 0.500 0.800 0.200 CB 0.891 6 residues pruned to eliminate duplicates Z: 11 3.142 1.511 0.402 0.393 0.700 0.200 CB 0.750 11 residues pruned to eliminate duplicates Z: 6 5.532 1.504 0.928 0.791 1.000 0.800 CB 0.661 5 residues pruned to eliminate duplicates Z: 13 14.561 1.975 0.343 0.733 0.917 0.583 N 1.403 13 residues pruned to eliminate duplicates Z: 17 15.673 2.002 0.294 0.616 0.875 0.750 CB 1.549 19 residues pruned to eliminate duplicates Z: 8 16.717 2.074 0.500 0.762 1.000 0.571 N 1.610 8 residues pruned to eliminate duplicates Z: 19 11.954 1.887 0.215 0.497 0.889 0.556 CB 1.386 19 residues pruned to eliminate duplicates Z: 14 13.768 1.967 0.467 0.555 0.769 0.538 CB 1.629 14 residues pruned to eliminate duplicates Z: 18 12.553 1.879 0.411 0.511 0.765 0.471 CB 1.485 18 residues pruned to eliminate duplicates Z: 15 15.048 2.065 0.402 0.556 0.929 0.500 CB 1.417 15 residues pruned to eliminate duplicates Z: 16 12.696 1.954 0.456 0.591 0.867 0.600 CB 1.218 16 residues pruned to eliminate duplicates Z: 19 14.470 1.901 0.429 0.577 0.889 0.444 CB 1.312 19 residues pruned to eliminate duplicates Z: 24 14.677 1.867 0.332 0.442 0.957 0.435 CB 1.366 18 residues pruned to eliminate duplicates Z: 17 18.582 1.951 0.464 0.664 1.000 0.688 CB 1.398 19 residues pruned to eliminate duplicates Z: 7 2.635 1.480 0.527 0.381 0.500 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 18 8.758 1.937 0.222 0.369 0.824 0.353 CB 1.253 18 residues pruned to eliminate duplicates Z: 15 12.365 1.884 0.466 0.573 1.000 0.643 CB 1.115 15 residues pruned to eliminate duplicates Z: 13 5.269 1.777 0.271 0.206 0.750 0.417 CB 1.272 12 residues pruned to eliminate duplicates Z: 6 5.908 1.799 0.685 0.707 0.800 0.200 CB 0.903 12 residues pruned to eliminate duplicates Z: 9 5.192 1.844 0.181 0.321 0.875 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 23 13.129 1.893 0.160 0.501 0.955 0.682 CB 1.335 23 residues pruned to eliminate duplicates Z: 18 9.245 1.748 0.293 0.471 0.765 0.529 N 1.337 12 residues pruned to eliminate duplicates Z: 9 12.102 1.919 0.998 0.778 0.875 0.750 CB 0.998 18 residues pruned to eliminate duplicates Z: 8 9.479 1.866 0.547 0.811 1.000 0.714 CB 0.946 8 residues pruned to eliminate duplicates Z: 10 4.704 1.883 0.516 0.559 0.778 0.778 CB 0.667 10 residues pruned to eliminate duplicates Z: 9 7.032 2.004 0.413 0.537 0.875 0.750 CB 0.967 9 residues pruned to eliminate duplicates Z: 11 6.387 1.917 0.416 0.531 0.800 0.700 CB 0.902 11 residues pruned to eliminate duplicates Z: 36 16.575 1.916 0.449 0.473 0.829 0.486 CB 1.252 36 residues pruned to eliminate duplicates Z: 8 3.504 1.737 0.580 0.729 0.857 0.571 CB 0.458 8 residues pruned to eliminate duplicates Z: 9 6.736 1.922 0.897 0.504 0.875 0.375 CB 0.743 6 residues pruned to eliminate duplicates Z: 11 7.497 1.838 0.913 0.635 0.700 0.400 CB 0.849 11 residues pruned to eliminate duplicates Z: 7 6.977 1.504 0.486 0.563 1.000 0.500 O 1.199 Z: 11 5.808 1.745 0.466 0.599 0.700 0.500 CB 0.934 18 residues pruned to eliminate duplicates Z: 21 8.582 1.862 0.409 0.330 0.750 0.300 CB 1.176 18 residues pruned to eliminate duplicates Z: 12 13.174 1.998 0.540 0.640 0.909 0.636 CB 1.245 12 residues pruned to eliminate duplicates Z: 14 6.522 1.773 0.623 0.160 0.769 0.154 CB 1.239 14 residues pruned to eliminate duplicates Z: 15 11.951 1.878 0.482 0.560 0.929 0.357 CB 1.165 15 residues pruned to eliminate duplicates Z: 13 16.822 2.007 0.723 0.686 0.917 0.667 CB 1.291 21 residues pruned to eliminate duplicates Z: 12 15.376 1.985 0.513 0.793 0.909 0.636 CB 1.313 12 residues pruned to eliminate duplicates Z: 25 13.273 1.940 0.545 0.499 0.750 0.333 CB 1.207 25 residues pruned to eliminate duplicates Z: 11 12.207 1.975 0.564 0.592 0.900 0.500 CB 1.272 11 residues pruned to eliminate duplicates Z: 18 11.292 1.926 0.425 0.441 0.882 0.529 CB 1.202 18 residues pruned to eliminate duplicates Z: 11 8.357 2.054 0.556 0.547 0.700 0.400 CB 1.128 11 residues pruned to eliminate duplicates Z: 11 10.468 2.021 0.263 0.593 0.900 0.500 CB 1.319 11 residues pruned to eliminate duplicates Z: 6 4.294 1.855 0.721 0.342 0.800 0.600 CB 0.893 Z: 6 4.483 1.714 0.742 0.358 0.600 0.400 CB 1.305 5 residues pruned to eliminate duplicates Z: 7 3.736 1.223 0.740 0.415 0.833 0.500 O 0.940 3 residues pruned to eliminate duplicates Z: 13 15.057 1.616 0.705 0.758 0.917 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 12 16.840 1.595 0.892 0.721 1.000 0.636 CB 1.378 12 residues pruned to eliminate duplicates Z: 13 10.863 1.709 0.709 0.606 0.750 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 14 17.574 1.748 0.813 0.728 0.923 0.615 CB 1.356 13 residues pruned to eliminate duplicates Z: 12 14.373 1.697 0.598 0.821 0.909 0.818 CB 1.331 13 residues pruned to eliminate duplicates Z: 12 14.008 1.683 0.758 0.694 1.000 0.364 CB 1.196 12 residues pruned to eliminate duplicates Z: 14 14.497 1.637 0.579 0.785 1.000 0.615 CB 1.210 14 residues pruned to eliminate duplicates Z: 10 9.886 1.715 0.627 0.621 0.889 0.333 CB 1.185 10 residues pruned to eliminate duplicates Z: 11 10.565 1.737 0.619 0.507 0.900 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 15 14.020 1.661 0.694 0.727 0.857 0.429 CB 1.266 15 residues pruned to eliminate duplicates Z: 11 2.850 1.553 0.341 0.242 0.600 0.400 CB 0.972 9 residues pruned to eliminate duplicates Z: 16 13.611 1.650 0.701 0.657 0.933 0.533 CB 1.160 16 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 9 E: 19 F: 15 G: 53 H: 11 I: 16 CC for partial structure against native data = 16.74 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.742 for dens.mod. cycle 1 = 0.300, Contrast = 0.740, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.799, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.789, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.783, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.780, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.775, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.772, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.769, Connect. = 0.800 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1128 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.049 2.075 0.450 0.707 0.750 0.625 CB 1.565 B: 7 9.091 1.886 0.096 0.830 1.000 0.833 CB 1.350 C: 7 5.945 1.757 0.344 0.858 0.833 0.667 CB 0.908 7 residues pruned to eliminate duplicates D: 18 27.092 2.051 0.684 0.850 0.941 0.824 CB 1.498 9 residues pruned to eliminate duplicates E: 12 11.527 1.788 0.545 0.649 0.818 0.545 CB 1.339 10 residues pruned to eliminate duplicates F: 6 8.622 1.875 0.176 0.845 1.000 0.800 CB 1.300 6 residues pruned to eliminate duplicates G: 10 11.345 1.852 0.812 0.642 0.778 0.556 CB 1.268 10 residues pruned to eliminate duplicates H: 8 9.745 1.738 0.746 0.761 1.000 0.714 N 0.962 I: 9 11.461 1.884 0.473 0.839 1.000 0.625 CB 1.090 7 residues pruned to eliminate duplicates J: 7 9.085 2.179 0.593 0.891 1.000 0.833 CB 0.768 K: 19 27.025 1.961 0.675 0.857 1.000 0.778 CB 1.430 19 residues pruned to eliminate duplicates L: 8 4.867 1.958 0.034 0.412 0.857 0.429 CB 1.163 M: 8 9.415 1.896 0.560 0.748 1.000 0.714 CB 0.965 8 residues pruned to eliminate duplicates N: 8 21.461 2.091 0.585 0.843 1.000 0.714 O 1.821 O: 20 24.506 1.983 0.609 0.817 0.947 0.684 CB 1.413 20 residues pruned to eliminate duplicates P: 6 5.239 1.873 0.171 0.492 0.800 0.600 CB 1.345 Q: 7 3.756 2.053 0.391 0.238 0.833 0.500 CB 0.872 7 residues pruned to eliminate duplicates R: 10 9.828 1.820 0.203 0.795 1.000 0.778 CB 1.156 9 residues pruned to eliminate duplicates S: 6 3.537 1.932 0.645 0.295 0.600 0.600 CB 1.043 T: 16 23.038 2.086 0.893 0.793 0.800 0.533 CB 1.456 16 residues pruned to eliminate duplicates U: 6 17.415 2.012 0.805 0.846 1.000 0.800 N 1.593 6 residues pruned to eliminate duplicates V: 11 16.165 2.145 0.640 0.748 1.000 0.700 CB 1.164 W: 7 4.039 1.725 0.019 0.452 0.833 0.667 CB 1.182 X: 11 15.065 1.686 0.630 0.812 1.000 0.800 CB 1.322 Y: 7 7.939 2.010 0.374 0.414 1.000 0.833 CB 1.283 8 residues pruned to eliminate duplicates Z: 8 5.791 2.000 0.292 0.211 0.857 0.429 CB 1.390 8 residues pruned to eliminate duplicates Z: 13 3.999 1.464 0.215 0.318 0.750 0.250 N 1.057 Z: 8 11.237 1.850 0.754 0.801 0.857 0.714 CB 1.173 Z: 8 5.563 2.063 0.586 0.898 1.000 0.571 CB 0.460 8 residues pruned to eliminate duplicates Z: 8 20.843 2.037 0.551 0.824 1.000 0.714 O 1.883 8 residues pruned to eliminate duplicates Z: 8 9.446 1.933 0.780 0.676 0.714 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 9 3.068 1.673 0.021 0.151 0.875 0.375 CB 1.115 2 residues pruned to eliminate duplicates Z: 6 4.881 1.775 0.214 0.469 0.800 0.400 N 1.307 6 residues pruned to eliminate duplicates Z: 8 10.081 1.749 0.479 0.725 0.857 0.857 CB 1.403 8 residues pruned to eliminate duplicates Z: 18 18.132 1.975 0.532 0.812 0.941 0.647 CB 1.177 18 residues pruned to eliminate duplicates Z: 8 4.343 1.757 0.553 0.703 0.857 0.286 CB 0.583 Z: 14 15.534 1.664 0.593 0.767 1.000 0.615 CB 1.283 11 residues pruned to eliminate duplicates Z: 11 11.471 1.732 0.585 0.777 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 8 17.017 2.028 0.925 0.866 0.714 0.714 N 1.689 8 residues pruned to eliminate duplicates Z: 9 5.073 1.849 0.665 0.819 0.875 0.875 CB 0.505 Z: 17 29.452 2.075 0.752 0.853 1.000 0.688 CB 1.496 17 residues pruned to eliminate duplicates Z: 6 4.115 1.426 0.763 0.720 0.600 0.600 CB 1.001 3 residues pruned to eliminate duplicates Z: 10 7.578 1.916 0.499 0.588 0.889 0.333 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 4.016 1.425 0.813 0.689 0.667 0.500 N 0.801 Z: 6 2.443 1.312 0.825 0.665 0.600 0.600 CB 0.653 6 residues pruned to eliminate duplicates Z: 6 2.110 1.620 -0.024 0.514 0.800 0.600 CB 0.736 6 1.944 1.952 0.941 0.825 0.800 0.800 CB 0.216 ? Z: 6 5.317 1.646 0.398 0.860 0.800 0.800 CB 0.950 Z: 10 10.428 1.726 0.655 0.451 0.889 0.333 N 1.440 9 residues pruned to eliminate duplicates Z: 6 4.221 1.680 0.960 0.605 0.800 0.400 CB 0.649 Z: 6 3.026 1.185 0.295 0.614 1.000 0.800 C 0.792 Z: 9 7.482 1.753 0.464 0.732 0.625 0.625 CB 1.339 Z: 19 22.042 1.952 0.707 0.794 0.889 0.667 CB 1.356 19 residues pruned to eliminate duplicates Z: 7 7.531 1.901 0.529 0.350 0.833 0.500 N 1.493 Z: 6 2.700 1.672 0.286 0.325 0.600 0.400 N 1.134 Z: 8 2.653 1.645 0.088 0.210 0.571 0.429 CB 1.381 Z: 7 2.040 1.775 0.151 0.337 0.667 0.500 CB 0.730 Z: 10 14.208 1.838 0.663 0.792 1.000 0.556 CB 1.199 13 residues pruned to eliminate duplicates Z: 6 3.882 1.870 0.706 0.517 0.600 0.600 CB 0.892 Z: 9 15.344 1.889 0.282 0.851 1.000 0.875 O 1.657 7 residues pruned to eliminate duplicates Z: 7 3.934 1.697 0.501 0.536 0.667 0.333 CB 0.912 6 1.323 1.363 0.427 0.100 0.600 0.600 N 0.845 ? Z: 8 13.249 1.688 0.522 0.905 1.000 0.857 CB 1.387 8 residues pruned to eliminate duplicates Z: 7 2.838 1.379 0.522 0.226 0.667 0.333 CB 1.141 Z: 10 9.886 1.851 0.627 0.754 0.556 0.556 CB 1.570 10 residues pruned to eliminate duplicates Z: 18 24.572 2.012 0.704 0.918 0.941 0.647 CB 1.302 18 residues pruned to eliminate duplicates Z: 6 3.562 1.198 0.871 0.632 0.800 0.600 CB 0.785 6 1.742 1.830 0.490 0.100 0.800 0.200 CB 0.595 ? Z: 11 4.619 1.885 0.356 0.224 0.700 0.500 CB 1.128 Z: 9 5.393 1.767 0.554 0.745 0.500 0.375 CB 1.115 9 residues pruned to eliminate duplicates 6 1.661 1.407 0.142 0.217 0.800 0.400 C 0.806 ? Z: 10 16.243 2.028 0.312 0.889 1.000 0.889 CB 1.465 10 residues pruned to eliminate duplicates Z: 15 10.177 2.045 0.392 0.396 0.786 0.500 CB 1.358 12 residues pruned to eliminate duplicates Z: 13 6.702 1.709 0.017 0.334 1.000 0.583 N 1.335 13 residues pruned to eliminate duplicates Z: 10 14.801 1.783 0.454 0.889 1.000 0.667 O 1.369 10 residues pruned to eliminate duplicates Z: 6 4.584 1.697 0.406 0.308 0.800 0.400 N 1.329 Z: 6 2.712 1.357 0.036 0.502 0.800 0.600 CB 1.076 5 residues pruned to eliminate duplicates Z: 6 3.819 1.852 -0.101 0.425 0.800 0.600 CB 1.387 6 residues pruned to eliminate duplicates Z: 7 2.109 1.703 -0.185 0.245 0.667 0.667 CB 1.248 Z: 6 3.156 1.399 0.093 0.623 0.800 0.800 N 1.028 Z: 13 9.094 1.741 1.345 0.825 0.917 0.667 CB 0.529 7 residues pruned to eliminate duplicates 7 1.474 1.352 0.274 0.289 0.833 0.333 CB 0.531 ? Z: 6 6.763 1.612 0.477 0.791 0.800 0.600 O 1.229 Z: 6 3.958 1.418 0.306 0.679 0.800 0.800 O 1.013 Z: 6 3.752 1.410 0.275 0.756 0.800 0.600 CB 0.929 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.496 1.218 0.383 0.165 0.800 0.600 O 0.746 ? Z: 6 3.604 1.820 0.188 0.343 0.800 0.200 CB 1.106 7 1.946 1.671 0.088 0.130 0.667 0.333 CB 1.041 ? Z: 6 8.492 1.902 0.552 0.478 1.000 0.600 CB 1.315 5 residues pruned to eliminate duplicates Z: 8 22.185 2.064 0.609 0.809 1.000 0.857 CB 1.929 9 residues pruned to eliminate duplicates Z: 7 13.644 2.097 0.460 0.733 0.833 0.500 CB 1.770 7 residues pruned to eliminate duplicates Z: 7 15.395 2.125 0.770 0.661 0.833 0.833 N 1.728 7 residues pruned to eliminate duplicates Z: 9 6.081 1.813 0.559 0.373 0.750 0.250 N 1.162 9 residues pruned to eliminate duplicates Z: 8 6.670 1.906 0.695 0.347 0.714 0.143 N 1.289 8 residues pruned to eliminate duplicates Z: 10 17.913 1.937 0.915 0.701 0.889 0.667 CB 1.509 10 residues pruned to eliminate duplicates Z: 9 19.966 1.992 1.040 0.870 0.750 0.625 N 1.691 9 residues pruned to eliminate duplicates Z: 7 8.334 1.822 0.507 0.701 0.667 0.167 CB 1.548 8 residues pruned to eliminate duplicates Z: 13 14.761 1.769 0.906 0.815 0.750 0.417 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 9.667 1.756 0.507 0.811 0.875 0.125 O 1.126 9 residues pruned to eliminate duplicates Z: 10 13.759 1.797 0.534 0.814 1.000 0.667 O 1.266 9 residues pruned to eliminate duplicates Z: 11 11.452 1.665 0.488 0.832 0.900 0.700 O 1.219 11 residues pruned to eliminate duplicates Z: 9 7.322 1.871 0.249 0.448 0.750 0.375 CB 1.558 9 residues pruned to eliminate duplicates Z: 6 8.784 1.887 0.300 0.683 1.000 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 7 10.331 1.857 0.833 0.481 1.000 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 3.167 1.755 0.056 0.281 0.667 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 11 13.201 1.987 0.574 0.519 0.900 0.700 N 1.455 10 residues pruned to eliminate duplicates Z: 8 17.473 2.115 0.815 0.776 1.000 0.714 CB 1.349 8 residues pruned to eliminate duplicates Z: 14 17.491 1.973 0.711 0.488 0.923 0.538 N 1.577 13 residues pruned to eliminate duplicates Z: 12 21.660 2.051 0.850 0.809 0.818 0.727 N 1.607 12 residues pruned to eliminate duplicates Z: 21 15.647 1.963 0.440 0.590 0.850 0.600 CB 1.336 21 residues pruned to eliminate duplicates Z: 20 20.812 1.840 0.646 0.625 0.895 0.579 CB 1.566 20 residues pruned to eliminate duplicates Z: 24 23.722 1.889 0.643 0.672 1.000 0.565 CB 1.360 24 residues pruned to eliminate duplicates Z: 17 27.849 2.116 0.656 0.772 1.000 0.750 CB 1.563 17 residues pruned to eliminate duplicates Z: 19 28.977 2.026 0.869 0.822 1.000 0.667 CB 1.364 21 residues pruned to eliminate duplicates Z: 20 24.729 2.005 0.785 0.791 0.895 0.684 CB 1.373 20 residues pruned to eliminate duplicates Z: 21 19.001 1.895 0.739 0.428 0.950 0.450 CB 1.463 21 residues pruned to eliminate duplicates Z: 22 11.893 1.739 0.596 0.404 0.857 0.381 CB 1.206 19 residues pruned to eliminate duplicates Z: 12 14.276 1.839 0.931 0.622 0.818 0.455 CB 1.320 13 residues pruned to eliminate duplicates Z: 10 12.102 1.934 0.642 0.738 0.778 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 21 19.419 1.889 0.746 0.493 0.900 0.450 CB 1.473 19 residues pruned to eliminate duplicates Z: 11 16.836 1.946 0.960 0.700 0.800 0.400 N 1.455 11 residues pruned to eliminate duplicates Z: 8 6.789 1.641 0.563 0.320 0.857 0.571 CB 1.424 6 residues pruned to eliminate duplicates Z: 6 7.175 1.377 0.602 0.737 1.000 0.800 N 1.176 6 residues pruned to eliminate duplicates Z: 7 2.450 1.597 0.228 0.258 0.833 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 9 4.779 1.563 0.166 0.367 1.000 0.500 CB 1.069 7 residues pruned to eliminate duplicates Z: 8 5.135 1.633 0.240 0.678 0.857 0.429 CB 0.950 8 residues pruned to eliminate duplicates Z: 7 4.172 1.604 -0.036 0.619 0.833 0.333 CB 1.182 Z: 8 2.366 1.365 -0.066 0.376 0.857 0.143 N 0.934 8 residues pruned to eliminate duplicates Z: 8 4.153 1.430 0.790 0.460 0.714 0.286 CB 0.894 15 residues pruned to eliminate duplicates Z: 9 3.356 1.496 0.317 0.347 0.625 0.500 CB 1.138 8 residues pruned to eliminate duplicates Z: 12 15.839 1.920 0.262 0.811 1.000 0.909 CB 1.503 12 residues pruned to eliminate duplicates Z: 6 3.302 1.771 -0.086 0.285 0.800 0.800 CB 1.452 4 residues pruned to eliminate duplicates Z: 13 12.618 1.824 0.134 0.813 1.000 0.750 CB 1.341 13 residues pruned to eliminate duplicates Z: 17 12.570 1.821 0.267 0.532 0.875 0.625 CB 1.508 12 residues pruned to eliminate duplicates Z: 10 10.763 1.840 0.258 0.785 1.000 0.667 O 1.206 10 residues pruned to eliminate duplicates Z: 10 8.587 1.981 0.362 0.539 0.778 0.556 CB 1.313 10 residues pruned to eliminate duplicates Z: 15 9.164 1.919 0.431 0.315 0.786 0.357 CB 1.393 15 residues pruned to eliminate duplicates Z: 7 7.302 1.954 0.675 0.519 1.000 0.167 CB 0.894 7 residues pruned to eliminate duplicates Z: 19 12.709 2.056 0.405 0.436 0.778 0.444 CB 1.424 19 residues pruned to eliminate duplicates Z: 17 12.883 2.001 0.274 0.442 0.938 0.438 CB 1.430 17 residues pruned to eliminate duplicates Z: 28 10.761 1.901 0.215 0.329 0.815 0.333 CB 1.327 28 residues pruned to eliminate duplicates Z: 14 12.099 2.045 0.376 0.414 0.846 0.615 CB 1.543 14 residues pruned to eliminate duplicates Z: 20 10.757 2.042 0.179 0.389 0.789 0.421 CB 1.461 20 residues pruned to eliminate duplicates Z: 13 6.030 1.830 0.389 0.191 0.750 0.417 CB 1.321 13 residues pruned to eliminate duplicates Z: 17 13.710 2.068 0.410 0.435 0.875 0.688 CB 1.437 17 residues pruned to eliminate duplicates Z: 21 13.281 2.023 0.469 0.415 0.800 0.700 CB 1.366 21 residues pruned to eliminate duplicates Z: 21 15.348 2.007 0.446 0.420 0.900 0.650 CB 1.428 21 residues pruned to eliminate duplicates Z: 16 14.913 2.088 0.410 0.439 0.933 0.733 CB 1.493 16 residues pruned to eliminate duplicates Z: 27 17.472 2.038 0.491 0.496 0.885 0.615 CB 1.280 27 residues pruned to eliminate duplicates Z: 18 12.743 1.954 0.385 0.379 0.882 0.647 CB 1.472 18 residues pruned to eliminate duplicates Z: 23 11.401 1.987 0.283 0.382 0.773 0.500 CB 1.399 23 residues pruned to eliminate duplicates Z: 34 12.355 1.901 0.261 0.372 0.758 0.424 CB 1.357 34 residues pruned to eliminate duplicates Z: 23 12.102 1.953 0.539 0.413 0.773 0.591 CB 1.217 23 residues pruned to eliminate duplicates Z: 20 11.603 1.960 0.271 0.481 0.895 0.579 CB 1.217 20 residues pruned to eliminate duplicates Z: 18 12.729 2.063 0.461 0.509 0.765 0.647 CB 1.327 18 residues pruned to eliminate duplicates Z: 13 10.901 1.896 0.613 0.562 0.833 0.583 CB 1.163 9 residues pruned to eliminate duplicates Z: 13 11.080 1.871 0.666 0.729 0.750 0.583 CB 1.113 12 residues pruned to eliminate duplicates Z: 10 7.028 1.876 0.778 0.875 0.778 0.778 CB 0.657 10 residues pruned to eliminate duplicates Z: 11 5.007 1.910 0.758 0.477 0.600 0.100 CB 0.805 11 residues pruned to eliminate duplicates Z: 15 7.388 1.786 0.745 0.505 0.786 0.429 CB 0.802 15 residues pruned to eliminate duplicates Z: 6 2.995 1.705 0.477 0.290 0.600 0.000 CB 1.122 Z: 10 11.143 2.001 0.381 0.642 1.000 0.778 CB 1.177 10 residues pruned to eliminate duplicates Z: 15 4.598 1.889 0.283 0.107 0.714 0.143 CB 1.169 12 residues pruned to eliminate duplicates Z: 11 11.875 1.952 0.364 0.537 0.900 0.500 CB 1.510 11 residues pruned to eliminate duplicates Z: 6 13.259 2.222 0.537 0.516 1.000 0.800 CB 1.708 6 residues pruned to eliminate duplicates Z: 16 8.066 1.932 0.621 0.215 0.733 0.267 CB 1.267 16 residues pruned to eliminate duplicates Z: 11 16.721 2.164 0.630 0.777 1.000 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 10 14.762 2.145 0.569 0.822 1.000 0.667 CB 1.107 10 residues pruned to eliminate duplicates Z: 9 12.616 2.087 1.171 0.808 0.750 0.625 CB 1.004 9 residues pruned to eliminate duplicates Z: 7 10.292 2.136 0.509 0.665 1.000 0.500 CB 1.119 7 residues pruned to eliminate duplicates Z: 8 10.459 2.126 0.993 0.802 0.857 0.714 CB 0.836 8 residues pruned to eliminate duplicates Z: 7 4.616 2.235 0.146 0.198 0.833 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 8 3.385 1.816 0.168 0.314 0.714 0.571 CB 1.037 Z: 6 2.980 1.442 0.867 0.229 0.800 0.200 CB 0.849 6 residues pruned to eliminate duplicates Z: 7 7.326 1.708 0.701 0.466 0.833 0.667 O 1.279 6 residues pruned to eliminate duplicates Z: 7 2.209 1.333 0.427 0.389 0.833 0.667 O 0.640 7 residues pruned to eliminate duplicates Z: 9 4.015 1.558 0.605 0.324 0.500 0.250 CB 1.377 8 residues pruned to eliminate duplicates 6 1.106 0.882 0.392 0.701 0.800 0.400 CB 0.419 ? Z: 14 12.986 1.652 0.397 0.805 1.000 0.692 CB 1.195 14 residues pruned to eliminate duplicates Z: 25 8.107 1.657 0.533 0.384 0.667 0.292 CB 1.105 25 residues pruned to eliminate duplicates Z: 9 9.296 1.691 0.412 0.671 0.875 0.500 N 1.344 9 residues pruned to eliminate duplicates Z: 11 8.630 1.554 0.871 0.524 0.700 0.500 O 1.309 11 residues pruned to eliminate duplicates Z: 11 9.841 1.721 0.595 0.588 0.800 0.400 CB 1.302 11 residues pruned to eliminate duplicates Z: 11 9.170 1.651 0.556 0.700 0.800 0.800 CB 1.176 11 residues pruned to eliminate duplicates Z: 10 7.999 1.694 1.024 0.480 0.778 0.222 CB 1.020 10 residues pruned to eliminate duplicates Z: 11 5.953 1.551 0.748 0.306 0.700 0.300 N 1.231 11 residues pruned to eliminate duplicates Z: 12 6.095 1.693 0.245 0.433 0.818 0.364 CB 1.143 9 residues pruned to eliminate duplicates Z: 12 11.484 1.724 0.698 0.699 0.909 0.636 CB 1.085 14 residues pruned to eliminate duplicates Z: 14 14.545 1.678 0.444 0.745 1.000 0.538 CB 1.338 14 residues pruned to eliminate duplicates Z: 10 6.273 1.675 0.604 0.432 0.778 0.444 CB 1.073 10 residues pruned to eliminate duplicates Z: 6 2.114 1.578 0.058 0.100 0.800 0.600 C 1.180 6 residues pruned to eliminate duplicates Z: 13 5.171 1.645 0.277 0.442 0.750 0.500 CB 1.006 13 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 6 B: 14 C: 6 D: 13 E: 10 F: 25 G: 13 H: 41 I: 13 J: 10 K: 15 CC for partial structure against native data = 20.26 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.618, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.709, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 0.780, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.778, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.775, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.773, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.769, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.767, Connect. = 0.798 for dens.mod. cycle 9 = 0.300, Contrast = 0.764, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1122 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 24.166 2.160 0.532 0.773 1.000 0.583 CB 1.656 B: 11 18.631 2.371 0.405 0.805 0.900 0.800 CB 1.506 C: 15 24.133 2.084 0.601 0.774 0.929 0.571 CB 1.635 13 residues pruned to eliminate duplicates D: 15 14.872 1.810 0.511 0.678 0.857 0.643 CB 1.440 13 residues pruned to eliminate duplicates E: 9 15.194 1.869 0.545 0.838 0.875 0.750 CB 1.588 F: 9 14.048 1.855 0.838 0.813 0.750 0.500 N 1.479 8 residues pruned to eliminate duplicates G: 12 15.202 2.179 0.429 0.774 0.818 0.636 CB 1.411 12 residues pruned to eliminate duplicates H: 18 23.416 1.962 0.764 0.797 0.882 0.706 CB 1.435 14 residues pruned to eliminate duplicates I: 7 7.109 1.926 0.832 0.713 0.833 0.667 CB 0.814 J: 7 16.390 2.213 0.532 0.822 0.833 0.833 O 1.791 7 residues pruned to eliminate duplicates K: 7 14.821 2.128 0.653 0.815 0.833 0.667 CB 1.569 L: 9 10.701 1.822 0.929 0.744 1.000 0.625 CB 0.866 M: 9 12.822 1.933 0.660 0.630 0.875 0.375 CB 1.428 9 residues pruned to eliminate duplicates N: 7 8.789 1.802 0.202 0.730 0.833 0.833 CA 1.616 O: 6 18.567 2.103 0.753 0.865 1.000 0.800 CB 1.651 6 residues pruned to eliminate duplicates P: 12 10.246 2.154 0.409 0.479 0.818 0.455 CB 1.271 12 residues pruned to eliminate duplicates Q: 7 16.770 2.001 0.778 0.813 1.000 0.667 CB 1.465 7 residues pruned to eliminate duplicates R: 12 8.227 1.637 0.345 0.574 0.909 0.545 N 1.154 12 residues pruned to eliminate duplicates S: 6 5.714 1.904 0.223 0.291 1.000 0.600 CB 1.388 T: 11 4.058 1.641 0.468 0.815 0.900 0.600 CB 0.450 U: 6 4.173 1.873 0.150 0.257 0.800 0.400 CB 1.432 V: 11 19.075 2.374 0.544 0.724 1.000 0.500 CB 1.344 11 residues pruned to eliminate duplicates W: 11 13.338 1.819 0.785 0.768 1.000 0.700 CB 1.024 10 residues pruned to eliminate duplicates X: 13 11.850 2.012 0.738 0.637 0.750 0.417 CB 1.148 12 residues pruned to eliminate duplicates Y: 9 7.942 1.728 0.564 0.404 0.875 0.500 CB 1.314 Z: 8 15.339 2.095 0.290 0.824 1.000 0.714 CB 1.620 7 residues pruned to eliminate duplicates Z: 7 5.912 1.870 0.620 0.377 0.667 0.500 N 1.364 Z: 11 5.975 1.837 0.402 0.279 0.700 0.500 CB 1.345 Z: 11 19.959 2.312 0.282 0.847 1.000 0.800 CB 1.580 12 residues pruned to eliminate duplicates Z: 7 3.299 1.846 0.413 0.302 0.667 0.500 CB 0.966 Z: 8 5.430 1.357 0.341 0.693 1.000 0.714 N 0.945 Z: 14 6.137 1.896 0.149 0.282 0.769 0.538 CB 1.299 Z: 12 3.687 1.885 -0.229 0.158 0.818 0.455 CB 1.421 10 residues pruned to eliminate duplicates Z: 11 15.106 1.979 0.397 0.834 0.900 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 8 14.338 2.086 0.462 0.777 0.857 0.714 CB 1.624 8 residues pruned to eliminate duplicates Z: 7 5.329 1.873 0.414 0.585 0.667 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 2.712 1.466 0.414 0.507 0.750 0.375 CB 0.612 Z: 7 4.190 1.835 0.502 0.649 0.833 0.333 CB 0.648 Z: 7 11.842 2.089 0.777 0.735 1.000 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 6 18.341 2.015 1.055 0.822 1.000 0.600 N 1.498 6 residues pruned to eliminate duplicates Z: 7 7.292 1.868 0.768 0.831 1.000 0.667 CB 0.677 11 residues pruned to eliminate duplicates Z: 8 6.494 1.706 0.830 0.446 0.857 0.429 CB 0.970 7 residues pruned to eliminate duplicates Z: 6 3.651 1.742 -0.081 0.701 0.800 0.200 CB 1.062 Z: 14 10.289 1.732 0.761 0.723 0.846 0.615 CB 0.904 12 residues pruned to eliminate duplicates Z: 7 13.235 1.848 0.643 0.760 1.000 0.833 O 1.412 Z: 7 9.708 1.678 1.194 0.751 0.833 0.667 CB 1.032 Z: 21 16.345 1.868 0.647 0.651 0.800 0.300 CB 1.291 19 residues pruned to eliminate duplicates Z: 9 4.703 1.807 0.032 0.427 0.750 0.500 CB 1.282 11 residues pruned to eliminate duplicates Z: 8 2.355 1.876 0.079 0.129 0.714 0.429 CB 0.979 Z: 6 4.620 1.656 0.081 0.729 0.800 0.800 CB 1.173 7 residues pruned to eliminate duplicates Z: 12 5.964 1.754 0.355 0.285 0.818 0.364 CB 1.178 11 residues pruned to eliminate duplicates 6 1.735 1.355 0.510 0.510 0.800 0.400 CB 0.469 ? Z: 6 13.148 1.944 0.560 0.790 1.000 0.600 CB 1.502 7 residues pruned to eliminate duplicates Z: 8 2.601 1.568 0.241 0.235 0.571 0.429 CB 1.203 6 1.847 1.567 0.313 0.491 0.400 0.400 N 1.013 ? Z: 10 4.319 1.753 0.295 0.682 0.778 0.444 CB 0.690 Z: 10 6.794 1.839 0.173 0.611 0.889 0.556 CB 1.063 6 residues pruned to eliminate duplicates Z: 12 4.587 1.667 -0.012 0.358 0.909 0.455 CB 1.076 12 residues pruned to eliminate duplicates Z: 6 4.850 1.656 0.433 0.564 1.000 0.600 CB 0.859 Z: 11 11.292 1.840 0.479 0.591 0.900 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 6 6.881 1.979 0.587 0.846 1.000 0.800 CB 0.728 8 residues pruned to eliminate duplicates Z: 7 12.650 1.752 0.995 0.653 0.833 0.667 CA 1.538 7 residues pruned to eliminate duplicates Z: 6 3.401 1.686 0.126 0.622 0.800 0.800 CB 0.893 Z: 8 3.975 1.457 0.555 0.736 0.714 0.571 CB 0.751 Z: 6 8.971 1.886 0.842 0.844 1.000 0.600 CB 0.860 Z: 9 10.177 2.048 0.357 0.824 0.875 0.625 CB 1.118 Z: 11 9.260 1.772 0.527 0.672 0.800 0.400 CB 1.154 11 residues pruned to eliminate duplicates Z: 8 10.776 1.835 0.184 0.764 1.000 0.571 CB 1.484 8 residues pruned to eliminate duplicates Z: 9 8.947 1.606 0.467 0.520 0.875 0.375 O 1.505 9 residues pruned to eliminate duplicates Z: 11 4.260 1.559 0.196 0.344 0.700 0.300 N 1.223 6 1.504 1.398 0.282 0.465 0.800 0.400 CB 0.486 ? Z: 6 4.702 1.734 0.240 0.491 0.800 0.800 CB 1.233 Z: 13 6.411 1.929 -0.054 0.305 0.917 0.417 CB 1.374 14 residues pruned to eliminate duplicates Z: 9 3.045 1.352 0.348 0.221 0.875 0.625 CB 0.936 Z: 6 2.100 1.308 -0.091 0.638 0.800 0.600 CA 0.867 Z: 6 5.734 1.796 0.348 0.238 1.000 0.800 N 1.436 Z: 8 7.235 1.774 0.828 0.795 0.714 0.571 N 0.912 8 residues pruned to eliminate duplicates Z: 7 3.007 1.505 0.543 0.444 0.500 0.500 CB 1.119 Z: 9 2.775 1.656 0.315 0.262 0.750 0.500 N 0.789 Z: 6 6.277 1.818 0.648 0.815 0.800 0.400 CB 0.891 6 residues pruned to eliminate duplicates Z: 8 6.303 1.529 0.832 0.536 0.857 0.429 CB 0.958 6 residues pruned to eliminate duplicates Z: 11 6.560 1.682 0.398 0.415 0.900 0.600 CB 1.071 Z: 9 9.758 1.723 1.121 0.414 0.750 0.250 CA 1.377 9 residues pruned to eliminate duplicates Z: 9 4.451 1.696 0.200 0.717 0.875 0.500 CB 0.726 7 residues pruned to eliminate duplicates Z: 6 4.416 1.896 0.365 0.295 0.600 0.200 CB 1.599 Z: 8 3.538 1.639 0.675 0.273 0.714 0.429 CB 0.882 Z: 6 7.900 2.051 0.390 0.297 1.000 0.800 CB 1.556 11 residues pruned to eliminate duplicates Z: 8 2.639 1.458 0.535 0.211 0.571 0.429 N 1.098 Z: 9 5.182 1.628 0.552 0.563 0.625 0.250 CB 1.091 Z: 6 4.487 1.308 0.657 0.764 0.800 0.200 CB 0.916 4 residues pruned to eliminate duplicates Z: 7 3.938 1.356 0.539 0.766 0.833 0.667 CB 0.731 Z: 10 4.896 1.510 0.467 0.326 0.778 0.444 CB 1.147 Z: 11 14.102 1.827 0.391 0.870 1.000 0.900 CB 1.280 12 residues pruned to eliminate duplicates 6 0.912 1.228 0.013 0.380 1.000 0.600 CB 0.373 ? Z: 8 5.578 1.675 0.219 0.695 0.857 0.571 CB 1.008 8 1.953 1.390 0.404 0.276 0.429 0.143 N 1.137 ? Z: 7 2.456 1.482 0.677 0.272 0.667 0.500 CB 0.784 6 1.477 1.365 0.458 0.315 0.600 0.400 CB 0.679 ? Z: 13 18.175 2.205 0.323 0.716 1.000 0.667 CB 1.480 11 residues pruned to eliminate duplicates Z: 6 2.726 1.338 -0.153 0.793 0.800 0.400 CB 1.040 Z: 8 5.810 1.662 0.630 0.678 0.857 0.571 N 0.803 Z: 8 2.545 1.866 0.061 0.767 1.000 0.857 CB 0.383 8 residues pruned to eliminate duplicates Z: 9 14.260 2.098 0.506 0.859 1.000 0.875 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 3.232 1.786 0.543 0.350 0.667 0.500 CB 0.845 7 residues pruned to eliminate duplicates Z: 11 3.541 1.399 0.244 0.221 0.800 0.400 N 1.116 Using tripeptides from previous cycle as seeds Z: 7 7.494 1.537 0.412 0.856 0.833 0.333 CB 1.248 Z: 6 3.003 1.481 0.544 0.607 0.800 0.600 CB 0.663 6 residues pruned to eliminate duplicates Z: 6 5.158 1.939 0.025 0.311 1.000 0.400 CB 1.432 7 residues pruned to eliminate duplicates Z: 6 6.945 1.582 0.580 0.451 1.000 0.400 CA 1.306 6 residues pruned to eliminate duplicates Z: 15 7.504 1.871 0.151 0.416 0.786 0.500 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 4.928 1.606 0.154 0.464 1.000 0.600 O 1.235 6 residues pruned to eliminate duplicates Z: 12 5.213 1.767 0.002 0.449 0.818 0.545 CB 1.144 12 residues pruned to eliminate duplicates Z: 13 6.662 1.931 -0.132 0.371 0.833 0.500 CB 1.580 13 residues pruned to eliminate duplicates Z: 17 7.324 1.873 0.154 0.465 0.750 0.562 CB 1.171 16 residues pruned to eliminate duplicates Z: 7 4.571 1.659 0.433 0.473 0.667 0.500 CB 1.210 7 residues pruned to eliminate duplicates Z: 7 3.891 1.995 0.339 0.237 0.833 0.500 CB 0.968 8 residues pruned to eliminate duplicates Z: 10 13.445 1.877 0.364 0.838 1.000 0.889 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 12.641 2.120 0.608 0.756 0.714 0.429 CB 1.563 8 residues pruned to eliminate duplicates Z: 9 15.590 2.057 0.825 0.541 0.875 0.750 CB 1.613 10 residues pruned to eliminate duplicates Z: 6 16.935 2.189 0.518 0.852 1.000 1.000 N 1.685 6 residues pruned to eliminate duplicates Z: 9 17.215 1.990 0.748 0.766 0.875 0.375 CB 1.580 8 residues pruned to eliminate duplicates Z: 9 19.287 1.954 0.865 0.874 0.875 0.625 N 1.556 10 residues pruned to eliminate duplicates Z: 10 14.294 1.601 0.882 0.839 0.889 0.667 N 1.328 10 residues pruned to eliminate duplicates Z: 12 16.007 1.800 0.733 0.728 0.818 0.636 CA 1.540 8 residues pruned to eliminate duplicates Z: 7 2.912 1.534 1.038 0.380 0.500 0.167 CB 0.865 7 residues pruned to eliminate duplicates Z: 8 11.166 1.849 0.544 0.842 0.857 0.714 CB 1.286 6 residues pruned to eliminate duplicates Z: 9 11.080 1.818 0.549 0.780 0.875 0.750 O 1.242 9 residues pruned to eliminate duplicates Z: 7 7.555 1.860 0.496 0.628 0.833 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 7.067 1.789 0.335 0.656 0.714 0.571 O 1.354 8 residues pruned to eliminate duplicates Z: 9 7.393 1.745 0.590 0.478 0.750 0.500 CB 1.285 9 residues pruned to eliminate duplicates Z: 11 6.607 1.660 0.650 0.371 0.800 0.700 CB 1.095 8 residues pruned to eliminate duplicates Z: 9 13.697 1.829 0.710 0.827 0.875 0.875 CB 1.334 11 residues pruned to eliminate duplicates Z: 9 13.508 1.833 0.693 0.806 0.875 0.875 O 1.347 17 residues pruned to eliminate duplicates Z: 15 15.156 1.957 0.493 0.649 0.786 0.357 CB 1.536 21 residues pruned to eliminate duplicates Z: 10 19.202 2.113 0.490 0.753 1.000 0.889 CB 1.623 10 residues pruned to eliminate duplicates Z: 17 11.120 1.888 0.469 0.450 0.812 0.375 CB 1.299 17 residues pruned to eliminate duplicates Z: 12 13.693 2.013 0.561 0.567 0.818 0.636 CB 1.505 12 residues pruned to eliminate duplicates Z: 14 10.447 2.037 0.324 0.369 0.923 0.462 CB 1.340 14 residues pruned to eliminate duplicates Z: 11 14.401 2.001 0.437 0.618 0.900 0.800 CB 1.575 11 residues pruned to eliminate duplicates Z: 12 17.521 2.043 0.641 0.610 0.909 0.636 CB 1.562 12 residues pruned to eliminate duplicates Z: 16 26.940 2.068 0.688 0.804 1.000 0.667 CB 1.528 16 residues pruned to eliminate duplicates Z: 16 20.841 2.037 0.471 0.700 1.000 0.533 CB 1.496 16 residues pruned to eliminate duplicates Z: 19 21.920 1.971 0.684 0.689 0.944 0.667 CB 1.386 18 residues pruned to eliminate duplicates Z: 14 21.077 2.096 0.588 0.826 0.923 0.846 CB 1.435 14 residues pruned to eliminate duplicates Z: 14 9.602 2.026 0.288 0.375 0.769 0.385 CB 1.515 14 residues pruned to eliminate duplicates Z: 10 3.524 1.851 0.253 0.456 0.556 0.111 CB 0.953 10 residues pruned to eliminate duplicates Z: 6 3.447 2.020 0.055 0.477 0.600 0.400 CB 1.234 6 residues pruned to eliminate duplicates Z: 14 10.518 1.634 0.519 0.586 0.923 0.692 CB 1.173 14 residues pruned to eliminate duplicates Z: 16 12.337 1.942 0.635 0.659 0.733 0.533 N 1.181 16 residues pruned to eliminate duplicates Z: 17 12.050 2.030 0.449 0.534 0.750 0.312 CB 1.321 17 residues pruned to eliminate duplicates Z: 12 8.966 1.787 0.711 0.686 0.818 0.545 CB 0.911 12 residues pruned to eliminate duplicates Z: 6 3.321 1.716 0.558 0.404 0.600 0.200 CB 1.024 6 residues pruned to eliminate duplicates Z: 7 3.148 1.673 0.174 0.443 0.667 0.500 CB 1.041 Z: 9 5.114 1.317 0.469 0.550 0.875 0.750 CB 1.016 Z: 8 7.524 1.539 0.478 0.528 1.000 0.857 N 1.216 11 residues pruned to eliminate duplicates Z: 7 7.092 1.668 0.342 0.435 1.000 0.833 CB 1.384 9 residues pruned to eliminate duplicates Z: 7 5.882 1.728 0.521 0.417 0.833 0.333 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 3.716 1.718 0.108 0.218 0.800 0.200 O 1.519 Z: 8 7.061 1.548 0.466 0.613 0.857 0.714 O 1.233 Z: 10 12.879 1.959 0.240 0.868 1.000 0.667 CB 1.292 20 residues pruned to eliminate duplicates Z: 8 12.893 1.954 0.217 0.768 1.000 0.429 N 1.617 10 residues pruned to eliminate duplicates Z: 10 11.959 1.777 0.358 0.792 1.000 0.667 CB 1.279 9 residues pruned to eliminate duplicates Z: 11 15.722 1.920 0.454 0.846 1.000 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 6 11.390 1.938 0.337 0.853 1.000 0.800 N 1.454 6 residues pruned to eliminate duplicates Z: 18 8.373 1.822 0.298 0.419 0.647 0.412 CB 1.443 13 residues pruned to eliminate duplicates Z: 9 12.540 1.929 0.647 0.838 1.000 0.750 CB 1.043 14 residues pruned to eliminate duplicates Z: 10 9.956 1.784 0.521 0.807 0.778 0.333 N 1.204 9 residues pruned to eliminate duplicates Z: 9 15.343 1.946 0.636 0.794 1.000 0.750 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 11.792 1.952 0.463 0.607 0.900 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 22 8.093 1.953 0.324 0.247 0.810 0.190 CB 1.130 8 residues pruned to eliminate duplicates Z: 8 3.010 1.716 0.927 0.179 0.429 0.286 N 1.182 8 residues pruned to eliminate duplicates Z: 13 13.819 1.928 0.796 0.494 0.833 0.500 CB 1.391 22 residues pruned to eliminate duplicates Z: 7 10.002 2.152 0.095 0.533 1.000 0.833 CB 1.677 8 residues pruned to eliminate duplicates Z: 11 10.961 1.765 0.337 0.605 1.000 0.700 CB 1.329 17 residues pruned to eliminate duplicates Z: 12 6.200 1.940 0.137 0.342 0.727 0.455 CB 1.383 15 residues pruned to eliminate duplicates Z: 6 11.975 2.046 0.443 0.725 1.000 0.800 CA 1.480 9 residues pruned to eliminate duplicates Z: 7 8.087 1.952 0.179 0.467 1.000 0.667 CB 1.483 5 residues pruned to eliminate duplicates Z: 10 8.419 1.834 0.983 0.733 0.778 0.556 CB 0.805 5 residues pruned to eliminate duplicates Z: 10 8.264 1.794 1.219 0.766 0.778 0.667 CB 0.703 10 residues pruned to eliminate duplicates 6 0.993 1.774 0.391 0.270 0.600 0.600 CB 0.389 ? Z: 6 7.129 2.026 1.243 0.791 1.000 0.400 CB 0.544 7 residues pruned to eliminate duplicates Z: 9 10.359 1.923 0.832 0.745 0.875 0.750 CB 0.955 9 residues pruned to eliminate duplicates Z: 7 9.915 1.922 1.203 0.851 1.000 1.000 CB 0.707 7 residues pruned to eliminate duplicates Z: 8 7.492 1.966 0.654 0.764 0.857 0.857 CB 0.804 8 residues pruned to eliminate duplicates Z: 9 7.154 1.843 0.868 0.618 0.750 0.500 CB 0.876 9 residues pruned to eliminate duplicates Z: 9 10.838 1.799 0.905 0.660 0.875 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 9.301 1.814 0.815 0.732 0.778 0.667 CB 0.983 10 residues pruned to eliminate duplicates Z: 11 9.362 1.797 0.964 0.546 0.700 0.400 CB 1.146 9 residues pruned to eliminate duplicates Z: 13 18.016 2.162 0.674 0.669 0.917 0.583 CB 1.341 13 residues pruned to eliminate duplicates Z: 19 11.576 1.956 0.350 0.447 0.944 0.500 CB 1.155 19 residues pruned to eliminate duplicates Z: 10 6.632 2.050 0.484 0.292 0.667 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 21.040 2.392 0.644 0.742 0.900 0.700 CB 1.514 11 residues pruned to eliminate duplicates Z: 11 21.887 2.388 0.686 0.798 0.900 0.600 CB 1.472 13 residues pruned to eliminate duplicates Z: 11 24.282 2.401 0.720 0.743 1.000 0.500 CB 1.496 11 residues pruned to eliminate duplicates Z: 12 21.505 2.214 0.528 0.795 0.909 0.727 CB 1.629 12 residues pruned to eliminate duplicates Z: 11 25.280 2.421 0.596 0.811 1.000 0.800 CB 1.577 11 residues pruned to eliminate duplicates Z: 10 19.233 2.334 0.545 0.824 0.889 0.556 CB 1.511 10 residues pruned to eliminate duplicates Z: 15 13.862 2.066 0.579 0.529 0.857 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 14 9.940 2.016 0.634 0.629 0.846 0.615 CB 0.876 14 residues pruned to eliminate duplicates Z: 7 2.985 1.814 0.481 0.321 0.667 0.500 CB 0.829 Z: 7 3.355 1.343 0.473 0.360 1.000 0.667 O 0.805 Z: 13 15.721 1.731 0.765 0.779 0.917 0.583 CB 1.268 12 residues pruned to eliminate duplicates Z: 11 15.138 1.809 0.735 0.743 0.900 0.600 CB 1.364 12 residues pruned to eliminate duplicates Z: 11 15.294 1.733 0.751 0.841 0.900 0.800 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 16.779 1.907 0.667 0.625 1.000 0.333 CB 1.564 10 residues pruned to eliminate duplicates Z: 13 16.581 1.748 0.687 0.690 0.917 0.667 CB 1.488 12 residues pruned to eliminate duplicates Z: 11 10.774 1.748 0.648 0.748 0.900 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 15 11.289 1.726 0.679 0.560 0.857 0.429 CB 1.146 12 residues pruned to eliminate duplicates Z: 13 14.423 1.678 0.692 0.743 0.917 0.500 CB 1.288 13 residues pruned to eliminate duplicates Z: 25 10.565 1.613 0.592 0.336 0.875 0.250 CB 1.148 25 residues pruned to eliminate duplicates Z: 8 6.257 1.559 0.566 0.454 1.000 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 5.863 1.673 0.292 0.659 0.750 0.500 CB 1.103 17 residues pruned to eliminate duplicates Z: 15 15.435 1.734 0.803 0.707 0.929 0.429 CB 1.177 15 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 13 D: 6 E: 13 F: 9 G: 20 H: 13 I: 6 J: 19 K: 11 L: 11 M: 15 CC for partial structure against native data = 18.55 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.623, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.783, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.775, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.770, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.765, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.760, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.753, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1124 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.433 1.903 0.381 0.883 1.000 0.875 CB 1.015 B: 10 7.574 1.868 0.464 0.602 0.778 0.556 CB 1.077 C: 21 17.914 1.857 0.377 0.752 0.900 0.500 CB 1.390 D: 13 4.564 1.896 0.313 0.208 0.500 0.333 CB 1.495 7 residues pruned to eliminate duplicates E: 10 10.520 2.120 0.526 0.800 0.889 0.667 CB 0.938 F: 8 10.114 1.789 0.490 0.696 0.857 0.429 CB 1.399 8 residues pruned to eliminate duplicates G: 6 13.997 2.175 0.587 0.869 0.800 0.800 CB 1.655 14 residues pruned to eliminate duplicates H: 7 15.005 2.187 0.502 0.824 0.833 0.667 CB 1.690 6 residues pruned to eliminate duplicates I: 6 6.411 1.691 0.567 0.732 1.000 0.800 CB 0.878 J: 13 8.161 1.777 0.477 0.705 0.667 0.583 CB 1.117 K: 14 14.110 1.780 0.478 0.753 0.923 0.769 CB 1.286 L: 7 6.936 1.562 1.071 0.623 0.833 0.667 CB 0.936 6 residues pruned to eliminate duplicates M: 7 17.503 2.141 0.381 0.880 1.000 1.000 CB 1.752 9 residues pruned to eliminate duplicates N: 6 10.330 2.102 0.667 0.758 0.800 0.600 CB 1.310 6 residues pruned to eliminate duplicates O: 6 10.985 1.999 0.552 0.846 0.800 0.800 CA 1.470 P: 9 12.407 2.044 0.559 0.763 0.750 0.625 N 1.452 9 residues pruned to eliminate duplicates Q: 7 5.540 1.923 0.263 0.875 1.000 1.000 CB 0.677 R: 14 13.982 1.696 0.570 0.632 0.923 0.538 CB 1.393 14 residues pruned to eliminate duplicates S: 12 17.425 2.059 0.432 0.836 0.818 0.636 CB 1.630 12 residues pruned to eliminate duplicates T: 9 16.997 2.062 0.481 0.797 1.000 0.625 CB 1.517 9 residues pruned to eliminate duplicates U: 8 5.676 1.886 0.262 0.863 1.000 0.714 CB 0.661 V: 9 13.422 1.948 0.653 0.881 1.000 0.875 CB 1.067 9 residues pruned to eliminate duplicates W: 12 16.108 1.722 0.898 0.808 1.000 0.818 CB 1.136 10 residues pruned to eliminate duplicates X: 10 13.881 1.703 0.970 0.876 1.000 0.667 CB 1.002 10 residues pruned to eliminate duplicates Y: 9 11.376 2.001 0.610 0.771 0.750 0.625 N 1.309 9 residues pruned to eliminate duplicates Z: 11 4.839 1.834 0.469 0.368 0.500 0.400 CB 1.310 Z: 8 6.264 1.632 0.500 0.739 0.714 0.286 CB 1.092 10 residues pruned to eliminate duplicates Z: 8 9.749 1.705 0.559 0.825 0.857 0.857 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 3.624 1.611 0.649 0.487 0.600 0.600 N 1.031 Z: 8 8.841 1.998 0.361 0.455 0.857 0.571 CA 1.501 8 residues pruned to eliminate duplicates Z: 12 17.904 2.042 0.787 0.814 0.909 0.636 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 3.347 1.684 0.247 0.832 0.875 0.500 CB 0.483 Z: 9 7.734 1.835 0.100 0.517 1.000 0.625 CB 1.332 Z: 8 6.825 1.914 0.318 0.212 1.000 0.571 CB 1.436 Z: 8 5.910 1.829 0.664 0.866 1.000 1.000 CB 0.537 7 residues pruned to eliminate duplicates Z: 8 7.144 1.520 0.365 0.792 1.000 0.571 CB 1.007 Z: 6 3.698 1.808 0.107 0.614 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 7 11.822 1.905 0.730 0.882 1.000 1.000 CB 1.060 6 residues pruned to eliminate duplicates Z: 8 4.588 1.880 0.308 0.214 0.857 0.714 CB 1.153 9 residues pruned to eliminate duplicates Z: 8 6.495 1.809 0.207 0.419 0.857 0.571 N 1.427 Z: 6 7.927 1.802 0.621 0.762 1.000 0.600 CB 0.962 7 residues pruned to eliminate duplicates Z: 9 8.507 1.721 0.593 0.813 0.875 0.750 CB 0.955 8 residues pruned to eliminate duplicates Z: 6 2.353 1.848 0.555 0.100 0.600 0.400 CB 1.017 Z: 7 7.730 1.783 0.539 0.743 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 7.196 1.931 0.559 0.797 0.800 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 6 2.077 1.941 0.005 0.121 0.600 0.600 CB 1.277 Z: 9 4.900 1.804 0.140 0.399 0.750 0.500 CB 1.250 9 residues pruned to eliminate duplicates 6 1.910 1.627 0.205 0.611 0.600 0.600 CB 0.653 ? Z: 9 7.191 1.925 0.358 0.601 0.875 0.625 CB 1.009 8 residues pruned to eliminate duplicates Z: 10 5.756 1.913 0.323 0.312 0.667 0.444 CB 1.399 10 residues pruned to eliminate duplicates Z: 16 17.595 1.881 0.732 0.775 0.800 0.533 CB 1.367 16 residues pruned to eliminate duplicates 6 1.533 1.767 0.018 0.261 0.400 0.200 O 1.251 ? Z: 6 7.869 1.864 0.369 0.799 1.000 1.000 O 1.062 Z: 14 16.275 2.060 0.531 0.811 0.846 0.462 CB 1.290 14 residues pruned to eliminate duplicates Z: 7 9.631 1.941 0.320 0.822 1.000 0.833 O 1.161 Z: 15 10.957 1.635 0.585 0.457 1.000 0.500 CB 1.180 12 residues pruned to eliminate duplicates Z: 7 5.734 1.868 0.560 0.614 0.667 0.333 N 1.082 Z: 7 9.917 1.653 0.506 0.800 1.000 0.667 CB 1.251 7 residues pruned to eliminate duplicates 6 1.587 1.243 0.010 0.354 0.800 0.400 CB 0.827 ? Z: 14 6.862 1.871 0.191 0.253 0.846 0.538 N 1.341 14 residues pruned to eliminate duplicates Z: 6 2.202 1.516 0.309 0.439 0.800 0.600 CB 0.661 Z: 8 5.089 1.653 0.213 0.456 0.714 0.429 C 1.405 7 residues pruned to eliminate duplicates Z: 13 8.155 1.886 0.206 0.867 1.000 0.917 CB 0.757 Z: 6 5.851 1.406 0.896 0.492 1.000 0.400 CB 0.990 Z: 14 11.943 1.723 0.460 0.725 0.846 0.538 CB 1.270 14 residues pruned to eliminate duplicates Z: 8 8.027 1.866 0.190 0.516 1.000 0.571 O 1.345 8 residues pruned to eliminate duplicates Z: 6 3.536 1.809 0.647 0.301 0.600 0.600 CB 1.104 Z: 13 5.398 1.589 0.523 0.369 0.583 0.333 CB 1.270 Z: 6 2.428 1.457 0.235 0.455 0.600 0.400 CB 1.053 Z: 13 5.144 1.974 0.233 0.869 0.917 0.583 CB 0.486 13 residues pruned to eliminate duplicates 6 0.772 1.303 0.104 0.165 0.400 0.400 CB 0.902 ? Z: 16 4.193 1.722 0.180 0.171 0.733 0.333 CB 1.083 13 residues pruned to eliminate duplicates Z: 8 4.660 1.523 0.667 0.259 0.714 0.571 CB 1.280 Z: 10 4.280 1.387 0.720 0.379 0.667 0.444 N 1.020 Z: 14 6.065 1.730 0.195 0.241 0.769 0.538 N 1.429 11 residues pruned to eliminate duplicates Z: 14 5.286 1.804 0.540 0.255 0.615 0.308 CB 1.135 14 residues pruned to eliminate duplicates Z: 13 7.000 1.697 0.051 0.577 0.833 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 9 9.423 1.989 0.336 0.399 0.875 0.625 N 1.593 12 residues pruned to eliminate duplicates Z: 8 6.655 1.697 0.520 0.674 0.714 0.286 CB 1.162 Z: 11 3.461 1.758 0.562 0.271 0.500 0.300 CB 1.034 11 residues pruned to eliminate duplicates 8 1.990 1.428 0.367 0.280 0.571 0.286 CB 0.864 ? Z: 7 4.618 1.772 0.430 0.602 0.833 0.500 CB 0.810 7 residues pruned to eliminate duplicates Z: 11 2.931 1.637 0.222 0.240 0.600 0.400 CB 1.043 Z: 8 5.112 1.678 0.872 0.216 0.857 0.286 N 1.002 Z: 7 2.476 1.497 0.561 0.236 0.500 0.500 C 1.175 Z: 6 2.044 1.916 0.201 0.100 0.600 0.400 N 1.103 Z: 7 2.008 1.632 0.307 0.279 0.667 0.333 CB 0.740 Z: 8 6.355 1.832 0.543 0.408 0.714 0.143 N 1.311 Z: 8 5.997 1.814 0.554 0.790 1.000 0.571 CB 0.623 8 residues pruned to eliminate duplicates Z: 8 5.531 1.626 -0.044 0.584 1.000 0.714 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 7.084 1.682 0.427 0.710 0.800 0.800 CB 1.363 Z: 10 6.619 1.845 0.443 0.298 0.778 0.556 CB 1.336 Using tripeptides from previous cycle as seeds Z: 6 7.190 1.838 0.367 0.752 0.800 0.400 CB 1.278 6 residues pruned to eliminate duplicates Z: 7 6.149 1.675 0.618 0.877 0.667 0.667 CB 1.009 7 residues pruned to eliminate duplicates Z: 8 9.666 1.758 0.690 0.602 0.857 0.571 CB 1.303 7 residues pruned to eliminate duplicates Z: 6 8.787 1.861 0.596 0.782 0.800 0.400 CB 1.290 7 residues pruned to eliminate duplicates Z: 7 6.760 1.767 0.551 0.665 0.667 0.500 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 6.791 1.710 0.495 0.811 0.667 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 7 9.268 1.523 0.476 0.868 1.000 0.333 N 1.230 6 residues pruned to eliminate duplicates Z: 6 4.718 1.675 0.320 0.470 0.800 0.800 O 1.230 6 residues pruned to eliminate duplicates Z: 10 4.672 1.782 -0.008 0.414 0.889 0.444 CB 1.084 10 residues pruned to eliminate duplicates Z: 13 5.169 1.841 -0.064 0.390 0.833 0.417 CB 1.168 13 residues pruned to eliminate duplicates Z: 12 6.052 1.855 0.257 0.504 0.727 0.455 CB 1.072 12 residues pruned to eliminate duplicates Z: 7 7.829 1.918 0.404 0.233 1.000 0.667 CB 1.620 7 residues pruned to eliminate duplicates Z: 6 6.886 1.836 0.099 0.474 1.000 0.800 CB 1.567 7 residues pruned to eliminate duplicates Z: 7 17.869 2.171 0.426 0.825 1.000 0.833 CB 1.779 Z: 7 14.203 2.206 0.396 0.816 0.833 0.833 CB 1.717 7 residues pruned to eliminate duplicates Z: 9 14.423 2.060 0.673 0.578 1.000 0.750 CB 1.372 6 residues pruned to eliminate duplicates Z: 7 15.252 2.216 0.508 0.732 0.833 0.833 CB 1.815 7 residues pruned to eliminate duplicates Z: 8 7.996 2.046 0.407 0.536 0.857 0.143 CB 1.182 Z: 10 16.367 1.927 0.574 0.824 0.889 0.667 N 1.528 17 residues pruned to eliminate duplicates Z: 10 14.994 1.878 0.451 0.879 0.889 0.889 CB 1.496 10 residues pruned to eliminate duplicates Z: 11 17.127 1.940 0.677 0.871 0.800 0.800 CB 1.517 11 residues pruned to eliminate duplicates Z: 10 8.294 1.778 0.937 0.322 0.778 0.444 CA 1.255 10 residues pruned to eliminate duplicates Z: 11 6.630 1.805 0.834 0.353 0.800 0.500 CB 0.928 Z: 11 8.267 1.632 0.400 0.768 0.900 0.700 O 1.003 8 residues pruned to eliminate duplicates Z: 8 5.331 1.704 0.149 0.620 0.857 0.429 CB 1.072 8 residues pruned to eliminate duplicates Z: 10 14.627 1.829 0.849 0.813 0.889 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 10 7.612 1.654 0.569 0.666 0.778 0.556 O 1.078 10 residues pruned to eliminate duplicates Z: 9 11.437 1.823 0.589 0.577 1.000 0.625 CB 1.295 9 residues pruned to eliminate duplicates Z: 8 8.327 1.872 0.949 0.580 0.714 0.429 CB 1.118 8 residues pruned to eliminate duplicates 6 1.600 1.752 -0.008 0.157 0.600 0.200 CB 1.043 ? Z: 14 10.553 1.961 0.606 0.416 0.846 0.462 CB 1.199 13 residues pruned to eliminate duplicates Z: 15 21.967 2.138 0.633 0.741 0.929 0.643 CB 1.459 15 residues pruned to eliminate duplicates Z: 17 22.075 2.019 0.610 0.677 0.938 0.500 CB 1.540 17 residues pruned to eliminate duplicates Z: 17 17.712 1.941 0.705 0.655 0.750 0.562 CB 1.545 17 residues pruned to eliminate duplicates Z: 12 14.286 2.063 0.620 0.543 0.909 0.636 CB 1.360 12 residues pruned to eliminate duplicates Z: 14 14.416 2.003 0.520 0.641 0.769 0.692 CB 1.497 14 residues pruned to eliminate duplicates Z: 19 18.389 1.932 0.590 0.638 0.944 0.611 CB 1.313 19 residues pruned to eliminate duplicates Z: 16 24.753 2.138 0.521 0.728 1.000 0.733 CB 1.600 23 residues pruned to eliminate duplicates Z: 17 24.706 1.948 0.546 0.841 1.000 0.812 CB 1.529 14 residues pruned to eliminate duplicates Z: 17 25.132 2.016 0.511 0.840 1.000 0.625 CB 1.540 17 residues pruned to eliminate duplicates Z: 12 28.540 2.230 0.747 0.849 1.000 0.818 CB 1.637 12 residues pruned to eliminate duplicates Z: 14 11.367 2.081 0.529 0.383 0.769 0.231 CB 1.458 14 residues pruned to eliminate duplicates Z: 15 13.041 2.064 0.516 0.405 0.857 0.357 CB 1.435 15 residues pruned to eliminate duplicates Z: 13 11.363 2.054 0.348 0.516 0.750 0.417 CB 1.554 13 residues pruned to eliminate duplicates Z: 19 9.550 1.864 0.406 0.397 0.833 0.444 CB 1.150 19 residues pruned to eliminate duplicates Z: 17 12.980 1.918 0.499 0.473 0.812 0.500 CB 1.429 17 residues pruned to eliminate duplicates Z: 19 13.154 1.938 0.455 0.473 0.833 0.444 CB 1.356 19 residues pruned to eliminate duplicates Z: 6 6.143 1.450 0.667 0.571 1.000 0.800 O 1.061 6 residues pruned to eliminate duplicates Z: 10 5.047 1.566 0.320 0.430 0.778 0.556 N 1.125 10 residues pruned to eliminate duplicates Z: 10 5.261 1.528 0.340 0.448 0.778 0.444 N 1.161 8 residues pruned to eliminate duplicates Z: 9 3.211 1.440 0.121 0.439 0.750 0.375 N 0.998 9 residues pruned to eliminate duplicates Z: 9 6.181 1.618 0.200 0.580 0.875 0.375 N 1.192 6 residues pruned to eliminate duplicates Z: 9 3.301 1.503 0.176 0.614 0.625 0.250 N 0.948 9 residues pruned to eliminate duplicates Z: 11 6.560 1.579 0.348 0.556 0.900 0.700 N 1.026 11 residues pruned to eliminate duplicates Z: 8 4.284 1.443 0.402 0.575 0.714 0.429 N 1.042 7 residues pruned to eliminate duplicates Z: 8 19.345 1.950 1.063 0.832 1.000 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 9 18.493 1.926 0.972 0.794 1.000 0.500 N 1.330 8 residues pruned to eliminate duplicates Z: 8 14.408 1.939 0.798 0.776 0.857 0.571 CB 1.429 8 residues pruned to eliminate duplicates Z: 12 8.945 2.109 0.356 0.408 0.818 0.273 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 16.088 1.983 0.796 0.825 1.000 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 13.859 1.973 0.478 0.858 1.000 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 12 8.291 1.955 0.447 0.410 0.818 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 17 12.856 2.070 0.475 0.409 0.812 0.438 CB 1.425 18 residues pruned to eliminate duplicates Z: 6 4.445 1.538 0.665 0.342 0.800 0.400 N 1.153 6 residues pruned to eliminate duplicates Z: 20 9.177 1.931 0.314 0.351 0.737 0.316 CB 1.324 20 residues pruned to eliminate duplicates Z: 17 11.099 2.132 0.420 0.383 0.750 0.438 CB 1.383 17 residues pruned to eliminate duplicates Z: 13 7.982 1.903 0.251 0.347 0.833 0.500 CB 1.370 13 residues pruned to eliminate duplicates Z: 18 13.405 2.023 0.350 0.487 0.824 0.412 CB 1.465 18 residues pruned to eliminate duplicates Z: 9 10.015 1.965 0.374 0.452 1.000 0.500 CA 1.378 9 residues pruned to eliminate duplicates Z: 10 5.425 2.065 -0.013 0.284 0.778 0.333 CB 1.456 10 residues pruned to eliminate duplicates Z: 12 4.513 1.830 -0.098 0.279 0.818 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 19 7.586 1.877 0.295 0.299 0.722 0.333 CB 1.274 19 residues pruned to eliminate duplicates Z: 12 7.263 1.793 0.494 0.561 0.818 0.364 CB 0.942 12 residues pruned to eliminate duplicates Z: 9 10.411 1.853 0.825 0.554 1.000 0.625 CB 1.033 10 residues pruned to eliminate duplicates Z: 8 12.340 1.769 1.034 0.812 0.857 0.429 CB 1.152 8 residues pruned to eliminate duplicates Z: 9 10.894 1.914 0.846 0.546 1.000 0.625 CB 1.042 9 residues pruned to eliminate duplicates Z: 12 8.962 1.740 0.590 0.640 0.727 0.273 CB 1.178 12 residues pruned to eliminate duplicates Z: 10 12.374 1.992 0.556 0.653 0.778 0.444 CB 1.485 10 residues pruned to eliminate duplicates Z: 10 10.507 1.981 0.554 0.633 0.667 0.444 CB 1.506 10 residues pruned to eliminate duplicates Z: 6 2.851 1.479 0.636 0.300 0.800 0.400 CB 0.823 6 residues pruned to eliminate duplicates Z: 7 8.828 2.001 0.525 0.587 1.000 0.333 CB 1.087 7 residues pruned to eliminate duplicates Z: 14 15.866 2.065 0.599 0.645 1.000 0.462 CB 1.165 12 residues pruned to eliminate duplicates Z: 12 18.041 2.099 0.510 0.829 1.000 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 17 11.845 1.904 0.568 0.470 0.875 0.562 CB 1.168 17 residues pruned to eliminate duplicates Z: 10 17.804 2.277 0.538 0.766 1.000 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 12 12.975 2.223 0.408 0.734 0.909 0.636 CB 1.114 12 residues pruned to eliminate duplicates Z: 10 15.978 2.307 0.583 0.820 0.889 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 9 20.524 2.347 0.801 0.848 1.000 0.750 CB 1.274 9 residues pruned to eliminate duplicates Z: 12 18.144 2.101 0.764 0.724 0.909 0.455 CB 1.327 14 residues pruned to eliminate duplicates Z: 10 14.366 1.819 0.581 0.754 1.000 0.556 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 6.433 1.762 0.689 0.372 0.625 0.250 N 1.403 9 residues pruned to eliminate duplicates Z: 9 11.767 1.754 1.180 0.433 0.750 0.500 N 1.555 9 residues pruned to eliminate duplicates Z: 12 15.554 1.775 0.672 0.664 1.000 0.455 CB 1.357 12 residues pruned to eliminate duplicates Z: 11 11.139 1.761 0.853 0.693 0.800 0.500 CB 1.131 11 residues pruned to eliminate duplicates Z: 9 10.051 1.731 0.784 0.562 0.875 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 12 9.164 1.684 0.552 0.626 0.909 0.364 CB 1.033 12 residues pruned to eliminate duplicates Z: 8 12.769 1.871 0.936 0.675 0.857 0.429 CB 1.323 8 residues pruned to eliminate duplicates Z: 14 6.786 1.653 0.276 0.399 0.846 0.538 CB 1.173 14 residues pruned to eliminate duplicates Z: 14 7.213 1.674 0.279 0.392 0.769 0.385 CB 1.362 14 residues pruned to eliminate duplicates Z: 10 7.064 1.685 0.648 0.321 0.889 0.556 CB 1.162 12 residues pruned to eliminate duplicates Z: 13 13.559 1.688 0.864 0.638 0.917 0.417 CB 1.193 13 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 11 E: 10 F: 20 G: 16 H: 19 I: 11 J: 12 K: 27 CC for partial structure against native data = 18.18 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.627, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.723, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.789, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.783, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.771, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.764, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.753, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1122 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.260 1.907 0.249 0.793 1.000 0.500 CB 1.567 B: 7 6.188 1.942 0.207 0.753 1.000 0.667 CB 0.860 C: 9 6.008 1.848 0.833 0.714 1.000 0.625 CB 0.516 9 residues pruned to eliminate duplicates D: 8 18.140 2.087 0.474 0.839 1.000 0.857 CB 1.665 E: 7 14.636 1.880 0.463 0.807 1.000 0.667 O 1.662 7 residues pruned to eliminate duplicates F: 13 16.107 2.110 0.245 0.808 0.917 0.750 CB 1.476 G: 7 11.884 1.802 0.745 0.803 1.000 0.500 O 1.184 H: 8 13.235 1.985 0.511 0.837 0.857 0.571 CB 1.456 7 residues pruned to eliminate duplicates I: 18 16.889 1.938 0.390 0.752 0.941 0.529 CB 1.290 14 residues pruned to eliminate duplicates J: 7 12.692 2.090 0.502 0.811 0.833 0.500 CB 1.510 7 residues pruned to eliminate duplicates K: 9 16.086 1.966 0.529 0.821 1.000 0.750 CB 1.433 9 residues pruned to eliminate duplicates L: 14 4.431 1.875 0.056 0.196 0.615 0.385 CB 1.449 14 residues pruned to eliminate duplicates M: 6 5.030 1.821 0.737 0.440 0.600 0.400 CB 1.260 N: 10 14.387 1.784 0.359 0.868 1.000 0.778 CB 1.447 O: 7 18.232 1.809 0.980 0.837 1.000 0.667 CB 1.555 7 residues pruned to eliminate duplicates P: 7 12.050 2.090 0.668 0.779 0.667 0.667 CB 1.655 7 residues pruned to eliminate duplicates Q: 9 9.121 1.669 0.994 0.802 0.750 0.750 CB 0.993 R: 12 15.894 2.068 0.568 0.796 0.909 0.636 CB 1.255 S: 8 10.891 2.019 0.814 0.790 0.857 0.857 CB 1.017 8 residues pruned to eliminate duplicates 6 1.930 1.935 0.052 0.824 1.000 0.800 CB 0.320 ? T: 8 4.180 1.525 0.650 0.406 0.571 0.429 N 1.213 U: 11 10.148 2.049 0.434 0.778 0.900 0.700 CB 0.949 V: 6 6.022 1.814 0.387 0.597 0.800 0.600 CB 1.219 W: 14 8.985 1.968 0.254 0.711 0.846 0.692 CB 0.985 14 residues pruned to eliminate duplicates X: 6 9.382 1.763 1.176 0.669 0.800 0.800 CB 1.169 Y: 7 5.507 1.812 0.290 0.863 0.833 0.667 N 0.847 7 residues pruned to eliminate duplicates Z: 10 6.080 1.870 0.513 0.477 0.667 0.444 CB 1.100 7 residues pruned to eliminate duplicates Z: 10 12.449 1.779 0.858 0.880 1.000 0.778 CB 0.910 Z: 8 10.163 1.948 0.271 0.454 1.000 0.429 CB 1.625 6 residues pruned to eliminate duplicates Z: 8 4.278 1.918 0.170 0.341 0.571 0.429 N 1.499 8 residues pruned to eliminate duplicates Z: 14 8.591 1.736 0.400 0.713 0.769 0.462 CB 1.050 9 residues pruned to eliminate duplicates 6 1.959 1.655 0.307 0.299 0.600 0.400 CB 0.845 ? Z: 12 7.468 1.845 0.203 0.365 0.818 0.545 CB 1.434 8 residues pruned to eliminate duplicates Z: 6 5.533 1.682 0.577 0.684 0.800 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 8 11.626 2.127 0.523 0.817 1.000 0.714 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 8.530 1.880 0.411 0.503 0.875 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 9 9.117 1.614 0.752 0.816 0.875 0.750 CB 0.990 Z: 6 5.985 2.048 0.067 0.747 1.000 0.600 N 0.983 6 residues pruned to eliminate duplicates Z: 7 3.874 1.309 0.699 0.463 0.667 0.333 O 1.108 Z: 15 6.517 1.903 0.314 0.365 0.643 0.429 CB 1.253 12 residues pruned to eliminate duplicates Z: 7 4.351 2.005 0.049 0.812 1.000 1.000 CB 0.644 Z: 11 11.714 1.616 0.963 0.775 0.900 0.300 CB 1.018 10 residues pruned to eliminate duplicates Z: 7 4.627 1.916 0.099 0.377 0.667 0.333 CB 1.534 Z: 6 5.573 2.074 0.337 0.834 1.000 0.800 CB 0.674 6 residues pruned to eliminate duplicates Z: 8 8.983 1.932 0.548 0.405 0.857 0.571 CA 1.464 Z: 9 6.696 1.855 0.103 0.819 1.000 0.625 CB 0.877 9 residues pruned to eliminate duplicates Z: 6 4.180 1.551 0.389 0.357 0.800 0.400 CB 1.266 Z: 11 12.912 1.665 0.942 0.886 0.800 0.500 CB 1.139 19 residues pruned to eliminate duplicates Z: 12 7.958 1.835 0.176 0.427 0.818 0.636 CB 1.467 12 residues pruned to eliminate duplicates Z: 9 13.387 1.719 0.951 0.765 1.000 0.500 CB 1.115 6 residues pruned to eliminate duplicates Z: 8 8.595 1.688 0.296 0.731 0.857 0.429 CA 1.407 Z: 10 12.147 2.080 0.179 0.842 1.000 0.889 CB 1.230 10 residues pruned to eliminate duplicates Z: 11 17.154 2.009 0.560 0.792 0.900 0.800 CB 1.488 11 residues pruned to eliminate duplicates Z: 12 11.915 1.667 0.827 0.822 0.818 0.455 CB 1.090 13 residues pruned to eliminate duplicates Z: 7 2.708 1.388 0.332 0.405 0.667 0.667 CB 0.991 Z: 10 5.139 1.862 -0.153 0.628 1.000 0.778 CB 0.963 10 residues pruned to eliminate duplicates Z: 7 7.276 1.829 0.559 0.720 0.833 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 6 5.890 1.949 0.581 0.777 0.600 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 10 5.235 1.531 0.512 0.284 0.889 0.556 CB 1.082 Z: 7 8.459 1.762 0.288 0.764 0.833 0.667 N 1.444 7 residues pruned to eliminate duplicates Z: 24 7.837 1.779 0.287 0.286 0.783 0.435 CB 1.159 14 residues pruned to eliminate duplicates Z: 9 18.861 1.803 0.919 0.884 1.000 0.875 CB 1.393 11 residues pruned to eliminate duplicates Z: 9 15.685 2.001 0.457 0.745 0.875 0.875 CA 1.746 9 residues pruned to eliminate duplicates Z: 21 12.782 1.814 0.579 0.561 0.850 0.550 CB 1.106 21 residues pruned to eliminate duplicates Z: 11 11.565 1.839 0.619 0.708 0.900 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 8 3.452 1.813 0.422 0.469 0.429 0.286 CB 1.218 8 residues pruned to eliminate duplicates Z: 6 5.319 1.661 1.080 0.603 0.600 0.600 CB 1.040 Z: 6 4.343 1.661 0.315 0.534 0.800 0.400 CB 1.076 Z: 9 3.512 1.447 0.397 0.363 0.625 0.250 CB 1.138 Z: 6 2.535 1.468 0.446 0.355 0.800 0.400 CA 0.781 Z: 11 18.413 1.999 0.425 0.850 1.000 0.700 CB 1.514 21 residues pruned to eliminate duplicates Z: 10 3.401 1.597 0.398 0.294 0.667 0.333 CB 0.959 6 1.847 1.351 0.022 0.193 0.800 0.400 CB 1.080 ? Z: 7 6.006 1.323 0.422 0.827 1.000 1.000 CB 0.983 5 residues pruned to eliminate duplicates Z: 6 2.679 1.484 0.403 0.456 0.800 0.600 CB 0.752 Z: 11 14.825 1.883 0.483 0.840 0.900 0.600 N 1.392 11 residues pruned to eliminate duplicates Z: 8 3.008 1.564 0.564 0.227 0.571 0.429 CB 1.118 Z: 13 16.980 1.756 0.496 0.889 1.000 0.750 CB 1.344 9 residues pruned to eliminate duplicates 7 1.639 1.581 0.206 0.521 0.500 0.333 O 0.688 ? Z: 8 4.702 1.589 0.328 0.324 0.857 0.714 N 1.193 Z: 6 3.103 1.489 0.273 0.286 0.800 0.400 N 1.164 Z: 7 3.078 1.679 0.186 0.745 0.833 0.667 CB 0.608 Z: 6 3.146 1.530 0.618 0.100 0.800 0.600 CB 1.184 7 1.862 1.508 0.069 0.273 0.500 0.500 O 1.220 ? Z: 8 7.130 1.799 0.699 0.865 1.000 0.857 CB 0.646 8 residues pruned to eliminate duplicates Z: 12 9.112 1.713 0.239 0.713 0.818 0.455 CB 1.304 11 residues pruned to eliminate duplicates Z: 6 2.226 1.183 0.165 0.478 0.800 0.400 CB 0.924 Z: 6 2.270 1.412 0.421 0.373 0.800 0.200 CB 0.724 Z: 13 13.895 1.838 0.374 0.728 0.917 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 9 9.074 1.757 0.827 0.753 0.625 0.250 CB 1.277 9 residues pruned to eliminate duplicates Z: 7 2.057 1.341 -0.247 0.441 1.000 0.667 CB 0.884 7 1.318 1.193 0.550 0.083 0.833 0.500 CB 0.598 ? Z: 10 8.268 1.899 0.576 0.433 0.778 0.444 CB 1.270 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.803 1.879 0.530 0.320 0.500 0.000 N 1.317 6 residues pruned to eliminate duplicates Z: 6 10.040 2.025 0.482 0.804 0.800 0.800 N 1.434 6 residues pruned to eliminate duplicates Z: 6 10.762 1.968 0.770 0.732 0.800 0.600 N 1.401 6 residues pruned to eliminate duplicates Z: 6 15.239 1.996 0.940 0.819 1.000 0.800 CB 1.334 9 residues pruned to eliminate duplicates Z: 6 8.241 2.080 0.233 0.775 0.800 0.800 CB 1.408 6 residues pruned to eliminate duplicates Z: 10 6.029 1.545 0.380 0.543 0.889 0.333 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 6.583 1.755 0.061 0.783 1.000 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 7 6.314 1.637 0.446 0.735 0.833 0.333 CB 1.058 7 residues pruned to eliminate duplicates Z: 8 7.706 1.517 0.508 0.724 0.857 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 2.426 1.379 0.769 0.260 0.600 0.000 N 0.975 Z: 7 5.685 1.647 0.125 0.537 1.000 1.000 CB 1.207 Z: 9 13.625 1.892 0.573 0.727 0.875 0.625 CB 1.507 9 residues pruned to eliminate duplicates Z: 12 12.243 1.865 0.601 0.664 0.818 0.545 CB 1.298 11 residues pruned to eliminate duplicates Z: 9 17.594 2.022 0.528 0.823 1.000 0.750 CB 1.522 9 residues pruned to eliminate duplicates Z: 11 10.712 1.925 0.717 0.625 0.800 0.300 CB 1.139 11 residues pruned to eliminate duplicates Z: 11 11.950 1.773 0.316 0.678 1.000 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 10 15.690 1.917 0.652 0.842 0.889 0.667 CB 1.384 10 residues pruned to eliminate duplicates Z: 10 16.018 1.907 0.560 0.797 0.889 0.667 CB 1.557 10 residues pruned to eliminate duplicates Z: 11 13.535 1.898 0.406 0.863 0.800 0.800 N 1.471 11 residues pruned to eliminate duplicates 7 1.141 1.299 0.666 0.400 0.833 0.667 CB 0.287 ? Z: 11 11.193 1.835 0.384 0.626 1.000 0.600 CB 1.238 17 residues pruned to eliminate duplicates Z: 10 17.369 1.934 0.705 0.792 0.889 0.778 CB 1.529 11 residues pruned to eliminate duplicates Z: 9 11.385 2.063 0.442 0.727 0.750 0.250 CB 1.470 9 residues pruned to eliminate duplicates Z: 11 12.161 1.885 0.675 0.514 1.000 0.300 CB 1.200 11 residues pruned to eliminate duplicates Z: 12 11.454 1.785 0.615 0.552 0.909 0.545 CB 1.253 11 residues pruned to eliminate duplicates Z: 10 16.213 1.889 0.696 0.789 0.889 0.556 CB 1.472 11 residues pruned to eliminate duplicates Z: 10 12.370 1.870 0.532 0.785 0.889 0.667 O 1.260 10 residues pruned to eliminate duplicates Z: 9 5.567 1.805 0.478 0.223 0.750 0.250 CB 1.361 9 residues pruned to eliminate duplicates Z: 8 2.155 1.479 0.221 0.391 0.571 0.143 CB 0.886 8 residues pruned to eliminate duplicates Z: 11 8.503 2.055 0.353 0.409 0.800 0.500 CB 1.330 11 residues pruned to eliminate duplicates Z: 17 15.415 1.877 0.554 0.648 0.875 0.438 CB 1.315 17 residues pruned to eliminate duplicates Z: 12 11.452 2.113 0.250 0.411 0.909 0.455 CB 1.578 12 residues pruned to eliminate duplicates Z: 13 10.213 2.094 0.659 0.366 0.667 0.417 CB 1.470 13 residues pruned to eliminate duplicates Z: 12 12.133 1.975 0.801 0.396 0.818 0.545 CB 1.403 12 residues pruned to eliminate duplicates Z: 16 16.939 2.019 0.692 0.762 0.800 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 10 16.674 2.146 0.597 0.709 0.889 0.667 CB 1.509 10 residues pruned to eliminate duplicates Z: 14 15.617 1.890 0.690 0.623 0.846 0.538 CB 1.427 14 residues pruned to eliminate duplicates Z: 18 18.271 1.990 0.407 0.652 0.941 0.647 CB 1.460 17 residues pruned to eliminate duplicates Z: 17 21.385 1.972 0.438 0.836 0.938 0.562 CB 1.505 19 residues pruned to eliminate duplicates Z: 16 20.382 1.981 0.562 0.733 0.933 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 14 7.005 1.940 0.492 0.305 0.692 0.462 CB 1.205 14 residues pruned to eliminate duplicates Z: 18 18.162 1.960 0.530 0.707 0.941 0.588 CB 1.293 18 residues pruned to eliminate duplicates Z: 17 14.904 1.946 0.527 0.508 0.875 0.438 CB 1.421 14 residues pruned to eliminate duplicates Z: 15 14.764 1.935 0.611 0.630 0.857 0.214 CB 1.307 15 residues pruned to eliminate duplicates Z: 12 7.307 1.836 0.501 0.339 0.727 0.273 CB 1.310 13 residues pruned to eliminate duplicates Z: 8 11.171 2.044 0.550 0.650 0.857 0.286 CB 1.352 8 residues pruned to eliminate duplicates Z: 11 6.040 1.702 0.411 0.353 0.700 0.500 CB 1.332 8 residues pruned to eliminate duplicates Z: 7 5.740 1.510 0.419 0.715 0.833 0.667 O 1.080 7 residues pruned to eliminate duplicates Z: 9 7.907 1.713 0.440 0.500 0.875 0.375 N 1.294 11 residues pruned to eliminate duplicates Z: 10 6.980 1.633 0.332 0.610 0.889 0.333 N 1.084 10 residues pruned to eliminate duplicates 7 1.479 1.601 0.204 0.280 0.833 0.167 N 0.482 ? Z: 6 4.037 1.647 0.422 0.391 0.800 0.400 CB 1.081 Z: 11 18.290 2.087 0.537 0.835 1.000 0.400 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 15.375 1.984 0.799 0.782 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 16 13.810 2.089 0.386 0.541 0.867 0.400 CB 1.365 14 residues pruned to eliminate duplicates Z: 10 14.578 2.125 0.484 0.842 1.000 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 10 13.961 2.157 0.774 0.633 0.889 0.333 CB 1.208 10 residues pruned to eliminate duplicates Z: 16 8.659 2.139 0.325 0.308 0.800 0.533 CB 1.221 16 residues pruned to eliminate duplicates Z: 14 9.163 1.951 0.532 0.473 0.692 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 17 11.952 2.042 0.539 0.450 0.812 0.375 CB 1.232 17 residues pruned to eliminate duplicates Z: 16 8.939 2.035 0.584 0.416 0.600 0.133 CB 1.302 16 residues pruned to eliminate duplicates Z: 22 7.471 2.003 0.180 0.252 0.714 0.286 CB 1.285 22 residues pruned to eliminate duplicates Z: 17 8.611 2.073 0.595 0.262 0.750 0.375 CB 1.139 17 residues pruned to eliminate duplicates Z: 9 3.794 1.983 0.240 0.174 0.750 0.250 CB 1.080 9 residues pruned to eliminate duplicates Z: 11 2.540 1.856 -0.008 0.139 0.600 0.200 CB 1.138 Z: 6 7.994 1.740 0.345 0.691 1.000 0.600 CA 1.283 Z: 8 6.234 1.583 0.747 0.544 0.857 0.714 CA 0.952 25 residues pruned to eliminate duplicates Z: 10 5.504 1.804 0.226 0.354 0.667 0.444 CA 1.457 10 residues pruned to eliminate duplicates Z: 10 10.906 1.913 0.626 0.615 0.889 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 8 14.941 1.855 0.943 0.870 1.000 0.429 CB 1.144 13 residues pruned to eliminate duplicates Z: 8 11.370 1.814 0.845 0.810 0.857 0.857 CB 1.144 8 residues pruned to eliminate duplicates Z: 16 7.864 1.689 0.353 0.469 0.867 0.333 CB 1.058 12 residues pruned to eliminate duplicates Z: 13 11.549 1.624 0.955 0.781 0.917 0.417 CB 0.894 13 residues pruned to eliminate duplicates Z: 9 11.447 1.729 0.806 0.773 0.875 0.500 N 1.164 9 residues pruned to eliminate duplicates Z: 9 10.243 1.818 0.781 0.765 0.750 0.625 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 2.905 1.643 0.714 0.241 0.571 0.143 CB 0.921 8 residues pruned to eliminate duplicates Z: 9 9.968 1.873 0.647 0.592 0.750 0.500 CB 1.395 9 residues pruned to eliminate duplicates Z: 11 10.532 1.912 0.634 0.537 0.800 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 10 9.784 2.052 0.751 0.600 0.667 0.444 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 9.459 2.071 0.717 0.562 0.800 0.500 CB 0.990 11 residues pruned to eliminate duplicates Z: 7 10.559 2.237 0.940 0.607 1.000 0.333 CB 0.898 7 residues pruned to eliminate duplicates Z: 10 18.471 2.116 0.900 0.670 1.000 0.667 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 16.283 2.101 0.830 0.671 0.909 0.455 CB 1.200 12 residues pruned to eliminate duplicates Z: 10 13.865 2.062 0.957 0.567 0.889 0.444 CB 1.207 10 residues pruned to eliminate duplicates Z: 9 7.265 1.942 0.911 0.499 0.750 0.375 CB 0.923 9 residues pruned to eliminate duplicates Z: 13 5.739 1.791 0.120 0.310 0.833 0.333 CB 1.223 13 residues pruned to eliminate duplicates Z: 9 8.668 1.889 0.290 0.451 0.875 0.625 CB 1.510 9 residues pruned to eliminate duplicates Z: 12 8.037 1.884 0.140 0.433 0.818 0.455 CB 1.479 12 residues pruned to eliminate duplicates Z: 15 6.544 1.811 0.195 0.350 0.714 0.429 CB 1.331 14 residues pruned to eliminate duplicates Z: 8 4.721 1.465 0.548 0.632 0.857 0.286 CB 0.811 Z: 11 14.600 1.874 0.639 0.685 0.900 0.600 CB 1.410 19 residues pruned to eliminate duplicates Z: 10 11.522 1.741 0.627 0.516 1.000 0.333 CB 1.334 7 residues pruned to eliminate duplicates Z: 10 11.581 1.736 0.743 0.791 0.778 0.667 CB 1.270 10 residues pruned to eliminate duplicates Z: 16 9.538 1.712 0.514 0.504 0.800 0.267 CB 1.182 19 residues pruned to eliminate duplicates Z: 9 13.775 1.771 0.820 0.806 0.875 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 7 17.350 1.956 1.049 0.792 0.833 0.667 CB 1.641 7 residues pruned to eliminate duplicates Z: 10 6.437 1.844 0.548 0.509 0.889 0.333 CB 0.838 10 residues pruned to eliminate duplicates Z: 13 5.500 1.727 0.428 0.325 0.750 0.167 CB 1.040 Z: 16 13.724 1.641 0.624 0.764 1.000 0.467 CB 1.052 29 residues pruned to eliminate duplicates Z: 17 12.775 1.620 0.578 0.679 0.875 0.438 CB 1.211 16 residues pruned to eliminate duplicates Z: 14 11.429 1.738 0.790 0.650 0.846 0.385 CB 1.047 15 residues pruned to eliminate duplicates Z: 14 6.000 1.509 0.403 0.564 0.846 0.385 CB 0.873 Z: 14 8.128 1.708 0.794 0.513 0.615 0.308 CB 1.181 28 residues pruned to eliminate duplicates Z: 10 6.409 1.782 0.112 0.369 1.000 0.333 CB 1.241 Z: 16 9.011 1.716 0.400 0.596 0.733 0.467 CB 1.204 26 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 14 E: 10 F: 21 G: 9 H: 21 I: 12 J: 12 K: 13 L: 11 CC for partial structure against native data = 18.43 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.635, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.731, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.781, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.773, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.765, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.759, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.748, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.744, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1130 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 12.270 2.044 0.579 0.720 1.000 0.429 CB 1.178 B: 7 8.188 2.138 0.649 0.842 1.000 0.833 CB 0.706 6 residues pruned to eliminate duplicates C: 8 10.128 1.941 0.739 0.729 0.571 0.571 O 1.615 D: 7 12.586 2.117 0.480 0.865 0.833 0.833 CB 1.442 7 residues pruned to eliminate duplicates E: 6 4.881 2.116 0.041 0.654 0.800 0.400 CB 1.074 F: 12 23.374 2.177 0.803 0.837 0.909 0.636 CB 1.477 8 residues pruned to eliminate duplicates G: 12 15.613 2.066 0.311 0.858 1.000 0.909 CB 1.280 H: 6 8.586 1.892 0.964 0.712 0.800 0.400 CB 1.066 6 residues pruned to eliminate duplicates I: 13 9.143 1.893 0.353 0.756 0.750 0.500 CB 1.094 13 residues pruned to eliminate duplicates J: 10 12.439 2.089 0.530 0.704 0.667 0.444 N 1.616 10 residues pruned to eliminate duplicates K: 15 11.296 2.095 0.537 0.317 0.857 0.500 CB 1.338 8 residues pruned to eliminate duplicates L: 6 5.918 2.035 0.703 0.450 0.600 0.600 N 1.340 M: 9 5.606 1.873 0.281 0.841 1.000 0.625 CB 0.616 6 residues pruned to eliminate duplicates N: 10 11.138 1.874 0.638 0.691 0.778 0.667 CB 1.305 O: 12 12.283 1.783 0.577 0.857 0.909 0.636 CB 1.068 P: 10 9.079 1.576 0.443 0.631 0.889 0.333 CA 1.324 Q: 9 6.337 1.639 0.344 0.616 0.750 0.500 CB 1.215 9 residues pruned to eliminate duplicates R: 10 12.052 1.986 0.233 0.811 0.778 0.667 O 1.609 10 residues pruned to eliminate duplicates S: 8 12.514 2.066 0.633 0.765 0.714 0.571 CB 1.552 9 residues pruned to eliminate duplicates T: 7 10.615 2.055 0.630 0.734 0.667 0.500 CB 1.572 7 residues pruned to eliminate duplicates U: 12 10.398 1.735 0.203 0.744 1.000 0.545 CB 1.206 V: 20 15.831 2.010 0.623 0.338 0.842 0.474 CB 1.577 22 residues pruned to eliminate duplicates W: 6 5.110 1.592 0.300 0.455 0.800 0.400 N 1.446 X: 6 6.569 1.556 0.544 0.659 1.000 0.400 O 1.055 6 residues pruned to eliminate duplicates Y: 7 10.213 1.868 0.744 0.841 1.000 0.833 CB 0.954 Z: 13 9.615 1.707 0.466 0.795 0.833 0.500 CB 1.028 Z: 7 4.528 2.104 0.218 0.262 0.833 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 5.294 1.853 0.164 0.457 0.714 0.571 CB 1.357 Z: 6 6.714 1.631 0.709 0.631 0.800 0.800 O 1.191 6 residues pruned to eliminate duplicates Z: 13 11.292 1.589 0.416 0.801 0.917 0.667 CB 1.215 10 residues pruned to eliminate duplicates Z: 12 14.800 2.079 0.445 0.772 1.000 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 6 5.470 1.644 0.448 0.470 1.000 0.600 CB 1.059 Z: 8 16.083 1.917 0.560 0.819 1.000 0.714 CB 1.541 9 residues pruned to eliminate duplicates Z: 8 4.234 2.029 -0.028 0.301 0.714 0.429 CB 1.419 Z: 11 14.705 1.784 0.622 0.844 0.800 0.700 O 1.495 11 residues pruned to eliminate duplicates 6 1.787 1.607 0.336 0.309 0.800 0.400 CB 0.575 ? Z: 7 5.831 2.016 -0.225 0.478 1.000 0.500 CB 1.558 8 residues pruned to eliminate duplicates Z: 10 11.132 1.684 0.730 0.801 1.000 0.556 N 0.979 7 residues pruned to eliminate duplicates Z: 6 2.330 1.755 0.612 0.430 0.400 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 8 7.457 1.857 0.879 0.783 0.857 0.571 CB 0.735 Z: 10 4.040 1.647 0.077 0.360 0.778 0.444 CB 1.136 10 residues pruned to eliminate duplicates Z: 7 3.438 1.686 0.387 0.245 0.833 0.500 CB 0.966 Z: 6 3.539 1.760 0.426 0.298 0.800 0.400 CB 0.988 Z: 10 13.523 1.865 0.654 0.712 1.000 0.556 N 1.205 10 residues pruned to eliminate duplicates Z: 11 14.214 1.989 0.662 0.519 0.900 0.500 CB 1.482 8 residues pruned to eliminate duplicates Z: 17 12.302 1.827 0.597 0.443 0.875 0.312 CB 1.278 16 residues pruned to eliminate duplicates Z: 10 11.527 1.900 0.303 0.827 0.778 0.667 O 1.504 10 residues pruned to eliminate duplicates Z: 8 7.161 1.715 0.683 0.775 0.857 0.571 CB 0.858 8 residues pruned to eliminate duplicates Z: 6 3.710 1.916 -0.237 0.324 1.000 0.600 O 1.377 6 residues pruned to eliminate duplicates Z: 9 6.479 1.955 0.291 0.838 0.500 0.500 CB 1.357 17 residues pruned to eliminate duplicates Z: 7 7.364 1.911 0.542 0.657 0.667 0.667 CA 1.323 7 residues pruned to eliminate duplicates Z: 6 7.924 1.980 0.756 0.848 0.800 0.600 CB 0.945 6 residues pruned to eliminate duplicates Z: 10 12.195 1.772 0.969 0.782 0.889 0.667 CB 1.023 11 residues pruned to eliminate duplicates Z: 6 9.670 1.990 0.392 0.837 0.800 0.400 CB 1.460 6 residues pruned to eliminate duplicates Z: 8 4.177 1.752 0.549 0.268 0.571 0.286 CB 1.326 Z: 7 5.112 1.811 0.947 0.579 0.667 0.500 CB 0.823 Z: 7 7.217 1.572 0.661 0.429 1.000 0.333 CB 1.215 Z: 8 6.864 1.669 0.563 0.671 0.714 0.714 CB 1.189 7 residues pruned to eliminate duplicates Z: 11 15.427 1.770 0.889 0.888 1.000 0.600 CB 1.051 13 residues pruned to eliminate duplicates Z: 7 11.535 2.018 0.514 0.810 1.000 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 6.558 1.800 0.580 0.439 0.800 0.800 N 1.372 Z: 7 14.656 2.029 0.385 0.778 1.000 0.833 CB 1.665 7 residues pruned to eliminate duplicates Z: 13 16.064 1.706 0.988 0.878 0.917 0.417 CB 1.082 11 residues pruned to eliminate duplicates Z: 7 8.521 2.107 0.077 0.766 1.000 1.000 CB 1.210 8 residues pruned to eliminate duplicates Z: 9 4.867 1.489 0.615 0.289 0.750 0.625 N 1.209 Z: 7 12.976 2.075 0.694 0.816 0.833 0.833 CB 1.373 7 residues pruned to eliminate duplicates Z: 9 6.333 1.737 0.305 0.521 0.875 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 7.214 1.902 0.345 0.645 1.000 0.375 CB 0.870 7 residues pruned to eliminate duplicates Z: 13 21.224 2.212 0.469 0.789 1.000 0.750 CB 1.463 13 residues pruned to eliminate duplicates Z: 9 3.606 1.470 0.552 0.269 0.750 0.500 CB 0.968 Z: 9 6.906 1.921 0.158 0.734 1.000 0.750 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 7.435 1.905 0.252 0.830 0.714 0.571 CB 1.240 7 residues pruned to eliminate duplicates Z: 6 2.148 1.567 0.009 0.416 0.800 0.600 CB 0.829 Z: 6 2.170 1.836 -0.099 0.618 0.800 0.600 CB 0.656 Z: 9 7.979 1.888 0.355 0.331 0.875 0.375 CB 1.516 9 residues pruned to eliminate duplicates Z: 9 3.273 1.499 0.679 0.273 0.625 0.375 CB 0.952 Z: 10 4.002 1.678 0.127 0.353 0.667 0.444 CB 1.241 Z: 6 2.529 1.416 -0.043 0.644 0.800 0.600 CB 0.912 Z: 7 2.282 1.583 0.528 0.083 0.667 0.500 CB 0.990 Z: 8 5.328 1.707 0.369 0.344 0.857 0.429 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 2.342 1.271 0.258 0.298 0.800 0.800 C 1.027 Z: 8 4.875 1.785 0.365 0.397 0.714 0.143 N 1.180 8 residues pruned to eliminate duplicates Z: 7 2.242 1.681 -0.007 0.327 0.500 0.333 CB 1.327 7 residues pruned to eliminate duplicates Z: 6 4.265 1.587 0.107 0.368 1.000 0.600 CB 1.251 Z: 6 2.244 1.410 0.176 0.483 0.600 0.600 CB 1.026 Z: 11 6.503 1.727 0.277 0.352 0.900 0.600 CB 1.217 Z: 10 2.153 1.372 0.389 0.208 0.556 0.444 CB 0.958 Z: 9 3.738 1.582 0.028 0.314 1.000 0.375 CB 0.999 6 1.396 1.317 0.295 0.287 0.600 0.400 CB 0.775 ? Using tripeptides from previous cycle as seeds Z: 6 12.882 1.893 0.801 0.637 1.000 0.600 CB 1.485 Z: 6 8.023 1.959 0.566 0.786 0.800 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 7 7.945 1.840 0.606 0.551 1.000 0.333 CB 1.044 7 residues pruned to eliminate duplicates Z: 6 7.535 1.984 0.661 0.702 0.600 0.400 CB 1.418 5 residues pruned to eliminate duplicates Z: 8 6.484 1.595 0.753 0.493 0.714 0.714 N 1.235 Z: 6 9.697 1.791 0.960 0.703 0.800 0.800 CB 1.283 8 residues pruned to eliminate duplicates Z: 6 4.267 1.724 -0.018 0.462 1.000 1.000 CB 1.172 6 residues pruned to eliminate duplicates Z: 11 12.082 1.788 0.472 0.681 1.000 0.700 CB 1.228 19 residues pruned to eliminate duplicates Z: 14 12.971 1.717 0.425 0.753 0.923 0.615 CB 1.271 14 residues pruned to eliminate duplicates Z: 9 11.778 1.836 0.203 0.822 1.000 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 12 10.008 1.885 0.490 0.565 0.818 0.545 CB 1.232 12 residues pruned to eliminate duplicates Z: 10 10.882 1.969 0.667 0.664 0.778 0.556 CB 1.220 10 residues pruned to eliminate duplicates Z: 12 11.687 1.851 0.407 0.592 1.000 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 11 9.979 1.849 0.298 0.586 1.000 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 13.837 1.888 0.574 0.637 1.000 0.364 CB 1.235 12 residues pruned to eliminate duplicates Z: 12 11.196 1.913 0.552 0.643 0.818 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 13 14.162 1.884 0.406 0.844 1.000 0.500 CB 1.148 13 residues pruned to eliminate duplicates Z: 12 12.160 1.851 0.423 0.821 1.000 0.727 CB 1.054 12 residues pruned to eliminate duplicates Z: 15 15.324 1.757 0.435 0.736 1.000 0.500 N 1.314 16 residues pruned to eliminate duplicates Z: 9 13.499 1.994 0.438 0.787 0.875 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 9 5.246 1.872 0.277 0.473 0.625 0.250 CB 1.276 9 residues pruned to eliminate duplicates Z: 9 6.648 1.794 0.464 0.433 0.625 0.500 N 1.535 13 residues pruned to eliminate duplicates Z: 9 11.483 2.092 0.605 0.792 0.625 0.500 CB 1.497 9 residues pruned to eliminate duplicates Z: 11 15.058 1.936 0.400 0.714 0.900 0.400 O 1.608 11 residues pruned to eliminate duplicates Z: 10 15.740 2.018 0.424 0.767 0.889 0.556 CB 1.621 10 residues pruned to eliminate duplicates Z: 7 13.526 2.030 0.656 0.754 0.833 0.500 CB 1.572 7 residues pruned to eliminate duplicates Z: 10 20.590 2.012 0.532 0.831 1.000 0.667 O 1.673 11 residues pruned to eliminate duplicates Z: 8 10.269 1.898 0.775 0.562 0.714 0.714 N 1.519 8 residues pruned to eliminate duplicates Z: 12 12.476 2.120 0.343 0.457 0.909 0.545 CB 1.518 12 residues pruned to eliminate duplicates Z: 14 11.605 2.067 0.329 0.374 0.923 0.308 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 9.499 2.070 0.480 0.319 0.833 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 12 10.443 2.132 0.449 0.380 0.909 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 16 10.931 2.010 0.412 0.429 0.733 0.467 CB 1.460 16 residues pruned to eliminate duplicates Z: 15 14.324 2.040 0.418 0.573 0.857 0.429 CB 1.439 15 residues pruned to eliminate duplicates Z: 13 16.008 1.884 0.792 0.652 0.917 0.667 CB 1.296 13 residues pruned to eliminate duplicates Z: 18 17.809 2.006 0.490 0.650 0.824 0.706 CB 1.526 18 residues pruned to eliminate duplicates Z: 13 19.871 2.140 0.520 0.810 0.917 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 16 19.547 2.108 0.462 0.646 0.867 0.667 CB 1.649 16 residues pruned to eliminate duplicates Z: 10 4.591 1.986 0.444 0.224 0.667 0.222 CB 1.106 10 residues pruned to eliminate duplicates Z: 16 12.065 2.036 0.545 0.418 0.733 0.267 CB 1.472 16 residues pruned to eliminate duplicates Z: 11 10.996 1.733 0.409 0.726 1.000 0.500 CB 1.161 8 residues pruned to eliminate duplicates Z: 12 9.663 1.952 0.664 0.603 0.727 0.182 CB 1.118 12 residues pruned to eliminate duplicates Z: 20 8.977 1.748 0.515 0.384 0.789 0.421 CB 1.115 17 residues pruned to eliminate duplicates Z: 15 14.819 2.021 0.592 0.747 0.857 0.429 CB 1.152 15 residues pruned to eliminate duplicates Z: 7 6.423 1.635 0.202 0.635 0.833 0.667 O 1.411 Z: 6 10.895 1.771 0.545 0.827 1.000 0.600 CB 1.342 7 residues pruned to eliminate duplicates Z: 6 11.341 1.749 0.709 0.860 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 7 8.680 1.618 0.358 0.842 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 11 6.615 1.588 0.537 0.669 0.800 0.500 N 0.916 11 residues pruned to eliminate duplicates Z: 7 2.479 1.652 0.300 0.124 0.833 0.333 N 0.906 Z: 10 15.577 2.073 0.438 0.832 0.889 0.667 N 1.470 9 residues pruned to eliminate duplicates Z: 9 18.552 2.044 0.731 0.885 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates Z: 21 12.319 1.980 0.419 0.425 0.800 0.350 CB 1.325 21 residues pruned to eliminate duplicates Z: 18 12.336 2.068 0.470 0.425 0.882 0.412 CB 1.206 18 residues pruned to eliminate duplicates Z: 15 11.616 2.040 0.466 0.454 0.786 0.286 CB 1.385 15 residues pruned to eliminate duplicates Z: 14 7.356 2.111 0.296 0.323 0.692 0.154 CB 1.310 14 residues pruned to eliminate duplicates Z: 14 11.535 2.143 0.445 0.459 0.769 0.231 CB 1.401 14 residues pruned to eliminate duplicates Z: 14 12.387 2.148 0.385 0.431 0.846 0.308 CB 1.466 14 residues pruned to eliminate duplicates Z: 17 10.681 2.090 0.206 0.447 0.875 0.312 CB 1.279 17 residues pruned to eliminate duplicates Z: 17 10.962 2.125 0.394 0.291 0.750 0.312 CB 1.559 17 residues pruned to eliminate duplicates Z: 15 9.194 2.125 0.373 0.407 0.714 0.214 CB 1.300 15 residues pruned to eliminate duplicates Z: 16 8.849 2.153 0.331 0.296 0.867 0.267 CB 1.155 16 residues pruned to eliminate duplicates Z: 14 9.553 2.099 0.591 0.389 0.692 0.154 CB 1.289 14 residues pruned to eliminate duplicates Z: 6 3.410 2.094 0.334 0.255 0.800 0.400 CB 0.904 6 residues pruned to eliminate duplicates Z: 16 9.738 2.068 0.652 0.426 0.600 0.333 CB 1.325 16 residues pruned to eliminate duplicates Z: 10 6.878 1.848 0.336 0.367 0.778 0.444 CA 1.377 10 residues pruned to eliminate duplicates Z: 9 8.112 1.785 0.443 0.388 1.000 0.375 CA 1.254 9 residues pruned to eliminate duplicates Z: 10 9.672 1.934 0.450 0.376 0.889 0.444 CB 1.477 10 residues pruned to eliminate duplicates Z: 9 10.706 2.061 0.508 0.353 0.875 0.750 CA 1.632 10 residues pruned to eliminate duplicates Z: 9 7.034 1.954 0.467 0.766 0.750 0.625 CB 0.914 20 residues pruned to eliminate duplicates Z: 8 14.631 2.118 0.644 0.874 0.857 0.857 CB 1.348 8 residues pruned to eliminate duplicates Z: 8 13.258 2.125 0.658 0.823 0.857 0.714 CB 1.254 8 residues pruned to eliminate duplicates Z: 10 11.604 2.086 0.356 0.627 0.889 0.778 CB 1.364 12 residues pruned to eliminate duplicates Z: 13 13.543 1.850 0.764 0.808 0.917 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 11 11.237 1.793 0.739 0.750 0.900 0.600 CB 1.013 11 residues pruned to eliminate duplicates Z: 10 11.867 2.047 0.587 0.665 0.889 0.889 CB 1.176 10 residues pruned to eliminate duplicates Z: 9 16.696 2.051 0.816 0.774 1.000 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 12 13.312 1.959 0.730 0.665 0.909 0.455 CB 1.119 12 residues pruned to eliminate duplicates Z: 9 13.189 2.190 0.633 0.609 0.875 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 8.217 1.919 0.310 0.416 0.889 0.111 CB 1.338 9 residues pruned to eliminate duplicates Z: 10 9.312 2.029 0.416 0.794 1.000 0.556 CB 0.835 10 residues pruned to eliminate duplicates Z: 7 9.366 2.100 0.465 0.630 0.833 0.333 CB 1.319 7 residues pruned to eliminate duplicates Z: 12 11.280 2.082 0.625 0.659 0.727 0.545 CB 1.192 12 residues pruned to eliminate duplicates Z: 8 10.355 2.111 0.680 0.583 0.857 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 10 18.545 2.127 0.940 0.613 0.889 0.444 CB 1.515 10 residues pruned to eliminate duplicates Z: 12 12.912 2.009 0.772 0.670 0.818 0.273 CB 1.142 12 residues pruned to eliminate duplicates Z: 10 16.281 2.020 0.873 0.664 0.889 0.667 CB 1.387 12 residues pruned to eliminate duplicates Z: 12 14.877 2.096 0.476 0.840 0.909 0.818 CB 1.190 12 residues pruned to eliminate duplicates Z: 6 3.782 1.815 0.310 0.305 0.600 0.400 O 1.472 6 residues pruned to eliminate duplicates Z: 8 7.088 1.957 0.115 0.462 0.857 0.571 CB 1.489 7 residues pruned to eliminate duplicates Z: 12 14.331 1.693 0.576 0.877 1.000 0.455 CB 1.176 12 residues pruned to eliminate duplicates Z: 17 9.424 1.753 0.412 0.428 0.812 0.438 CB 1.263 17 residues pruned to eliminate duplicates Z: 11 11.667 1.711 0.705 0.833 1.000 0.400 CB 0.949 11 residues pruned to eliminate duplicates Z: 10 11.336 1.854 0.417 0.808 1.000 0.444 CB 1.100 10 residues pruned to eliminate duplicates Z: 8 11.267 1.829 0.601 0.788 0.857 0.714 CB 1.317 8 residues pruned to eliminate duplicates Z: 11 11.691 1.729 0.931 0.676 0.700 0.400 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 13.155 1.673 1.036 0.890 0.800 0.500 CB 1.098 11 residues pruned to eliminate duplicates Z: 9 4.474 1.617 0.727 0.534 0.625 0.375 CB 0.877 15 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 14 E: 10 F: 24 G: 6 H: 14 I: 11 J: 24 K: 26 CC for partial structure against native data = 19.30 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.622, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.708, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.773, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.768, Connect. = 0.788 for dens.mod. cycle 4 = 0.300, Contrast = 0.762, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.756, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1151 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 15.464 1.898 0.443 0.765 0.875 0.562 CB 1.274 B: 8 18.219 2.236 0.501 0.846 1.000 0.857 CB 1.524 8 residues pruned to eliminate duplicates C: 13 17.835 1.964 0.396 0.869 0.917 0.917 CB 1.497 D: 13 18.359 1.731 0.700 0.856 1.000 0.667 CB 1.328 E: 8 18.220 2.149 0.362 0.756 1.000 0.714 CB 1.873 F: 10 12.780 1.970 0.672 0.711 0.889 0.444 CB 1.201 10 residues pruned to eliminate duplicates G: 13 14.529 1.913 0.684 0.744 0.750 0.417 CB 1.396 12 residues pruned to eliminate duplicates H: 17 9.889 1.853 0.426 0.372 0.812 0.375 CB 1.320 I: 9 17.751 1.986 0.585 0.842 1.000 0.750 CB 1.486 9 residues pruned to eliminate duplicates J: 12 8.935 1.957 0.262 0.431 0.818 0.455 CB 1.432 11 residues pruned to eliminate duplicates K: 10 10.021 1.718 0.510 0.737 0.778 0.556 CA 1.339 10 residues pruned to eliminate duplicates L: 9 16.385 2.071 0.511 0.756 0.875 0.750 CB 1.685 9 residues pruned to eliminate duplicates M: 11 15.665 1.809 0.717 0.764 0.900 0.800 N 1.403 10 residues pruned to eliminate duplicates N: 6 4.278 1.846 0.448 0.704 1.000 0.800 CB 0.594 O: 10 18.337 2.104 0.598 0.810 1.000 0.667 CB 1.387 P: 10 14.732 2.087 0.444 0.811 0.778 0.556 CB 1.598 10 residues pruned to eliminate duplicates Q: 6 4.422 2.012 0.629 0.296 0.800 0.600 CB 0.948 R: 7 3.039 1.990 0.120 0.383 0.500 0.333 CB 1.260 7 residues pruned to eliminate duplicates S: 6 3.542 1.847 0.430 0.338 0.600 0.400 N 1.192 T: 13 16.416 1.715 0.786 0.781 1.000 0.500 CB 1.208 21 residues pruned to eliminate duplicates U: 9 13.850 1.986 0.559 0.878 1.000 0.875 CB 1.147 9 residues pruned to eliminate duplicates V: 8 10.458 2.055 0.504 0.839 0.857 0.571 CB 1.115 W: 15 14.425 1.827 0.413 0.753 0.857 0.786 CB 1.390 14 residues pruned to eliminate duplicates X: 9 8.895 1.987 0.284 0.417 0.875 0.500 CB 1.537 8 residues pruned to eliminate duplicates Y: 6 4.808 1.743 0.451 0.318 0.800 0.400 CB 1.299 Z: 10 15.313 1.931 0.657 0.823 0.889 0.667 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 11.363 1.863 0.578 0.805 1.000 0.625 CB 1.047 6 1.706 2.159 -0.067 0.854 1.000 1.000 CB 0.280 ? Z: 12 12.739 1.706 0.557 0.839 0.818 0.364 CB 1.320 12 residues pruned to eliminate duplicates Z: 11 9.266 1.646 0.580 0.685 0.800 0.300 CB 1.188 11 residues pruned to eliminate duplicates Z: 18 7.441 1.909 0.382 0.330 0.647 0.471 CB 1.274 18 residues pruned to eliminate duplicates Z: 11 16.394 1.913 0.595 0.862 1.000 1.000 CB 1.247 Z: 14 18.525 1.875 0.457 0.841 1.000 0.769 CB 1.404 14 residues pruned to eliminate duplicates Z: 13 13.819 1.727 0.611 0.870 0.917 0.667 CB 1.142 13 residues pruned to eliminate duplicates Z: 10 6.768 1.798 0.399 0.888 1.000 0.889 CB 0.646 Z: 8 5.010 1.844 -0.015 0.320 0.857 0.429 N 1.483 8 residues pruned to eliminate duplicates Z: 7 6.757 1.641 0.379 0.776 0.833 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 6.393 1.964 0.375 0.335 0.750 0.250 CB 1.336 9 residues pruned to eliminate duplicates Z: 13 5.961 1.905 0.020 0.430 0.750 0.333 CB 1.269 13 residues pruned to eliminate duplicates Z: 9 5.928 1.667 0.945 0.627 0.625 0.375 CB 0.918 9 residues pruned to eliminate duplicates Z: 6 4.461 1.571 0.474 0.698 0.600 0.400 CB 1.198 Z: 12 19.273 1.818 0.811 0.824 0.909 0.727 CB 1.467 12 residues pruned to eliminate duplicates Z: 7 9.516 1.888 0.414 0.850 0.833 0.833 CB 1.294 7 residues pruned to eliminate duplicates Z: 6 4.606 1.879 0.016 0.751 0.800 0.600 CB 1.078 Z: 7 12.096 1.984 0.826 0.877 0.833 0.833 CB 1.188 7 residues pruned to eliminate duplicates Z: 6 6.444 1.918 0.178 0.797 1.000 0.400 CB 0.983 6 residues pruned to eliminate duplicates Z: 9 3.819 1.495 0.117 0.487 0.750 0.750 CB 1.092 Z: 8 8.253 1.766 0.877 0.811 0.857 0.714 CB 0.837 Z: 9 10.058 1.995 0.442 0.869 0.875 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 9 5.699 1.970 -0.095 0.860 1.000 0.875 CB 0.832 Z: 10 18.160 1.909 0.621 0.858 0.889 0.889 CB 1.621 8 residues pruned to eliminate duplicates Z: 10 11.709 1.973 0.202 0.813 1.000 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 6.611 1.450 0.627 0.406 0.889 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 13 3.468 1.693 0.230 0.302 0.583 0.333 CB 1.028 13 residues pruned to eliminate duplicates Z: 11 7.093 1.996 -0.023 0.859 0.900 0.800 CB 0.940 15 residues pruned to eliminate duplicates Z: 6 4.195 1.174 0.385 0.689 1.000 0.600 O 0.970 3 residues pruned to eliminate duplicates Z: 7 6.406 1.547 0.743 0.723 0.833 0.500 N 0.952 Z: 8 2.802 1.809 -0.040 0.745 1.000 0.429 CB 0.490 8 residues pruned to eliminate duplicates Z: 12 3.328 1.661 0.130 0.283 0.727 0.455 CB 0.939 Z: 8 6.797 1.902 0.464 0.399 0.857 0.571 CB 1.197 12 residues pruned to eliminate duplicates Z: 8 4.496 1.859 0.443 0.658 0.714 0.571 CB 0.766 8 residues pruned to eliminate duplicates Z: 6 4.605 1.365 0.517 0.709 0.800 0.800 O 1.028 6 1.899 1.679 0.086 0.100 0.600 0.000 CB 1.293 ? Z: 11 10.320 1.739 0.402 0.810 0.800 0.700 CB 1.278 11 residues pruned to eliminate duplicates Z: 13 13.524 1.786 0.429 0.711 1.000 0.667 CB 1.263 11 residues pruned to eliminate duplicates Z: 10 3.245 1.384 0.341 0.279 0.778 0.333 CB 0.962 Z: 15 15.376 1.910 0.436 0.709 0.929 0.429 CB 1.334 17 residues pruned to eliminate duplicates Z: 18 8.067 2.011 0.026 0.338 0.824 0.294 CB 1.374 18 residues pruned to eliminate duplicates Z: 6 10.844 1.793 0.724 0.740 1.000 0.200 CB 1.266 6 residues pruned to eliminate duplicates Z: 7 3.951 1.374 0.541 0.758 0.667 0.333 CB 0.908 7 residues pruned to eliminate duplicates Z: 6 5.788 1.668 0.381 0.565 1.000 0.800 CB 1.056 Z: 6 7.185 1.586 0.909 0.805 0.800 0.400 N 1.017 6 residues pruned to eliminate duplicates Z: 9 7.954 2.032 0.267 0.481 0.750 0.375 CB 1.486 Z: 7 7.259 1.666 0.378 0.802 1.000 0.833 CB 0.991 6 1.703 1.785 0.118 0.300 0.600 0.400 CB 0.795 ? Z: 10 2.372 1.813 -0.066 0.135 0.778 0.111 CB 0.946 Z: 8 5.139 1.420 0.651 0.365 0.857 0.286 CB 1.117 Z: 7 4.141 1.629 0.050 0.628 0.833 0.500 N 1.051 Z: 8 13.110 1.894 0.705 0.710 0.857 0.429 N 1.480 8 residues pruned to eliminate duplicates Z: 11 13.314 2.033 0.342 0.744 1.000 0.600 CB 1.241 11 residues pruned to eliminate duplicates 9 1.909 1.706 0.811 0.482 0.750 0.500 CB 0.297 ? Z: 14 11.911 1.905 0.400 0.757 0.692 0.308 CB 1.423 14 residues pruned to eliminate duplicates Z: 8 2.974 1.646 0.182 0.316 0.714 0.571 CB 0.991 Z: 6 3.538 1.505 0.147 0.476 1.000 0.400 CB 0.939 Z: 11 5.553 1.785 0.366 0.437 0.900 0.300 CB 0.854 7 residues pruned to eliminate duplicates Z: 8 3.864 1.501 0.209 0.569 0.857 0.286 N 0.878 Z: 10 11.039 1.938 0.836 0.650 0.556 0.333 CB 1.618 10 residues pruned to eliminate duplicates Z: 15 4.842 1.833 0.250 0.290 0.643 0.357 CB 1.112 Z: 9 4.957 1.628 0.441 0.700 0.750 0.625 CB 0.830 Z: 6 3.121 1.768 -0.077 0.314 0.800 0.600 N 1.313 Z: 15 8.125 2.056 0.387 0.278 0.643 0.429 CB 1.523 7 residues pruned to eliminate duplicates Z: 6 2.317 1.351 0.402 0.588 0.800 0.600 O 0.629 Z: 8 5.727 1.226 0.720 0.778 1.000 0.714 N 0.803 Z: 6 2.520 1.805 0.882 0.781 0.800 0.800 CB 0.324 Z: 7 3.032 1.822 0.784 0.253 0.667 0.167 N 0.759 7 residues pruned to eliminate duplicates Z: 15 7.249 1.465 0.789 0.471 0.714 0.357 CB 1.066 Using tripeptides from previous cycle as seeds Z: 7 9.830 1.842 0.325 0.614 1.000 0.333 CB 1.476 Z: 6 8.103 1.956 0.453 0.747 0.800 0.600 CB 1.278 6 residues pruned to eliminate duplicates Z: 6 8.393 1.958 0.408 0.691 0.800 0.600 CB 1.429 6 residues pruned to eliminate duplicates Z: 7 5.808 1.660 0.852 0.527 0.667 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 3.859 1.748 0.218 0.378 0.625 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 5.692 1.906 0.447 0.567 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 8.545 1.900 0.512 0.634 0.800 0.800 CB 1.466 6 residues pruned to eliminate duplicates Z: 7 9.725 1.822 0.819 0.503 0.833 0.500 N 1.433 6 residues pruned to eliminate duplicates Z: 15 16.273 1.927 0.551 0.635 0.929 0.500 CB 1.381 14 residues pruned to eliminate duplicates Z: 14 19.829 1.914 0.547 0.792 1.000 0.462 CB 1.437 14 residues pruned to eliminate duplicates Z: 13 15.427 2.008 0.666 0.511 1.000 0.500 CB 1.317 13 residues pruned to eliminate duplicates Z: 13 14.888 1.937 0.715 0.520 1.000 0.583 CB 1.269 13 residues pruned to eliminate duplicates Z: 12 10.247 1.994 0.592 0.552 0.818 0.455 CB 1.131 12 residues pruned to eliminate duplicates Z: 15 12.409 1.939 0.495 0.458 0.929 0.429 CB 1.286 15 residues pruned to eliminate duplicates Z: 12 12.555 2.018 0.408 0.574 0.909 0.273 CB 1.365 12 residues pruned to eliminate duplicates Z: 12 10.528 1.979 0.458 0.642 0.818 0.727 CB 1.178 12 residues pruned to eliminate duplicates Z: 20 15.149 1.765 0.577 0.572 0.947 0.368 CB 1.230 20 residues pruned to eliminate duplicates Z: 14 15.671 2.035 0.558 0.726 0.846 0.692 CB 1.321 14 residues pruned to eliminate duplicates Z: 21 15.346 1.707 0.581 0.582 0.900 0.450 CB 1.306 20 residues pruned to eliminate duplicates Z: 14 14.198 1.917 0.404 0.799 0.769 0.462 CB 1.463 14 residues pruned to eliminate duplicates Z: 10 15.868 2.054 0.349 0.722 0.889 0.556 O 1.758 10 residues pruned to eliminate duplicates Z: 11 13.283 1.953 0.508 0.656 0.900 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 9 12.953 2.228 0.309 0.665 0.750 0.250 CB 1.796 9 residues pruned to eliminate duplicates Z: 10 13.741 2.122 0.372 0.622 0.778 0.556 CB 1.802 10 residues pruned to eliminate duplicates Z: 9 14.330 2.133 0.276 0.701 1.000 0.625 CB 1.549 9 residues pruned to eliminate duplicates Z: 9 12.993 2.160 0.389 0.663 0.750 0.625 CB 1.756 9 residues pruned to eliminate duplicates Z: 11 14.617 1.864 0.574 0.614 0.900 0.700 CB 1.571 11 residues pruned to eliminate duplicates Z: 9 13.479 1.947 0.473 0.726 0.750 0.500 CA 1.808 9 residues pruned to eliminate duplicates Z: 13 6.432 2.046 0.557 0.223 0.750 0.250 CB 1.075 Z: 11 14.479 1.891 0.751 0.625 0.800 0.500 CB 1.537 21 residues pruned to eliminate duplicates Z: 13 13.314 2.088 0.282 0.387 1.000 0.500 N 1.619 13 residues pruned to eliminate duplicates Z: 14 13.748 1.985 0.557 0.473 0.846 0.462 CB 1.499 14 residues pruned to eliminate duplicates Z: 9 14.818 2.165 0.453 0.532 1.000 0.625 CB 1.614 9 residues pruned to eliminate duplicates Z: 10 15.651 2.098 0.457 0.564 1.000 0.556 CB 1.604 10 residues pruned to eliminate duplicates Z: 10 15.636 2.084 0.429 0.582 1.000 0.667 CB 1.617 10 residues pruned to eliminate duplicates Z: 12 13.335 2.046 0.719 0.522 0.818 0.545 CB 1.367 12 residues pruned to eliminate duplicates Z: 12 19.558 2.102 0.737 0.578 0.909 0.727 CB 1.648 12 residues pruned to eliminate duplicates Z: 20 17.350 1.905 0.627 0.691 0.895 0.737 CB 1.204 19 residues pruned to eliminate duplicates Z: 16 22.021 2.078 0.750 0.670 0.933 0.533 CB 1.432 22 residues pruned to eliminate duplicates Z: 19 19.264 1.935 0.697 0.595 0.889 0.611 CB 1.421 19 residues pruned to eliminate duplicates Z: 6 8.913 2.043 0.153 0.684 1.000 0.400 CA 1.430 6 residues pruned to eliminate duplicates Z: 6 6.616 1.905 0.401 0.522 1.000 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 14 3.793 1.705 0.462 0.299 0.538 0.231 CB 0.981 14 residues pruned to eliminate duplicates Z: 19 13.857 1.952 0.241 0.580 0.944 0.444 CB 1.322 15 residues pruned to eliminate duplicates Z: 10 10.357 1.668 0.576 0.788 0.889 0.444 N 1.147 10 residues pruned to eliminate duplicates Z: 14 7.475 1.682 0.670 0.338 0.769 0.308 CB 1.145 12 residues pruned to eliminate duplicates Z: 8 2.325 1.750 0.069 0.546 0.714 0.571 CB 0.629 8 residues pruned to eliminate duplicates Z: 9 3.004 1.574 0.118 0.214 0.750 0.250 N 1.127 4 residues pruned to eliminate duplicates Z: 8 3.160 1.476 0.149 0.267 0.857 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 5.384 1.711 0.311 0.401 1.000 0.400 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 7.380 1.800 0.723 0.654 0.800 0.200 N 1.152 5 residues pruned to eliminate duplicates Z: 6 9.679 1.664 0.601 0.757 1.000 0.600 N 1.292 7 residues pruned to eliminate duplicates Z: 6 6.572 1.576 0.483 0.769 0.800 0.400 N 1.239 6 residues pruned to eliminate duplicates Z: 6 9.913 1.689 0.773 0.669 1.000 0.800 CB 1.267 6 residues pruned to eliminate duplicates Z: 8 10.363 2.167 0.412 0.603 1.000 1.000 CB 1.160 13 residues pruned to eliminate duplicates Z: 9 18.173 2.082 0.784 0.873 1.000 0.750 CB 1.260 7 residues pruned to eliminate duplicates Z: 15 12.215 1.749 0.663 0.750 0.786 0.714 CB 1.143 13 residues pruned to eliminate duplicates Z: 13 11.186 1.831 0.908 0.709 0.833 0.583 CB 0.917 13 residues pruned to eliminate duplicates Z: 15 9.797 1.870 0.554 0.446 0.786 0.500 CB 1.212 15 residues pruned to eliminate duplicates Z: 12 12.505 1.976 0.704 0.576 0.818 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 11 13.133 2.039 0.607 0.610 0.900 0.600 CB 1.269 11 residues pruned to eliminate duplicates Z: 11 9.246 1.800 0.697 0.511 0.800 0.200 CB 1.184 6 residues pruned to eliminate duplicates Z: 12 11.381 1.901 0.711 0.826 0.818 0.364 CB 0.973 12 residues pruned to eliminate duplicates Z: 10 6.435 1.819 0.849 0.641 0.778 0.444 CB 0.719 10 residues pruned to eliminate duplicates Z: 10 4.232 1.843 0.667 0.517 0.889 0.444 CB 0.508 10 residues pruned to eliminate duplicates Z: 7 9.044 1.907 0.306 0.479 1.000 0.333 N 1.514 Z: 9 14.697 2.037 0.738 0.659 1.000 0.500 CB 1.266 16 residues pruned to eliminate duplicates Z: 11 15.833 2.025 0.532 0.670 1.000 0.600 CB 1.380 10 residues pruned to eliminate duplicates Z: 7 7.967 2.116 0.370 0.685 0.833 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 12 11.922 1.915 0.557 0.514 0.909 0.455 CB 1.308 12 residues pruned to eliminate duplicates Z: 10 16.377 2.097 0.734 0.654 1.000 0.667 CB 1.301 10 residues pruned to eliminate duplicates Z: 10 11.374 2.012 0.794 0.594 0.889 0.667 CB 1.080 10 residues pruned to eliminate duplicates Z: 10 12.476 1.996 0.703 0.568 0.889 0.444 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 13.890 2.005 0.692 0.655 1.000 0.556 CB 1.182 10 residues pruned to eliminate duplicates Z: 12 6.645 1.912 0.077 0.367 0.818 0.455 CB 1.372 22 residues pruned to eliminate duplicates Z: 12 8.247 1.889 0.209 0.452 0.909 0.273 CB 1.258 12 residues pruned to eliminate duplicates Z: 12 6.818 1.894 0.160 0.458 0.818 0.273 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 9.217 1.980 0.333 0.391 1.000 0.300 CB 1.239 12 residues pruned to eliminate duplicates Z: 11 9.785 1.628 0.933 0.558 0.700 0.300 CB 1.328 11 residues pruned to eliminate duplicates Z: 21 11.859 1.833 0.391 0.337 0.850 0.300 CB 1.462 21 residues pruned to eliminate duplicates Z: 19 18.302 1.953 0.530 0.595 0.889 0.278 CB 1.484 19 residues pruned to eliminate duplicates Z: 21 14.229 1.902 0.289 0.498 0.900 0.500 CB 1.446 21 residues pruned to eliminate duplicates Z: 21 12.514 1.899 0.413 0.543 0.800 0.250 CB 1.249 36 residues pruned to eliminate duplicates Z: 21 13.709 1.846 0.500 0.469 0.850 0.350 CB 1.344 21 residues pruned to eliminate duplicates Z: 20 16.267 1.971 0.507 0.552 0.842 0.421 CB 1.418 20 residues pruned to eliminate duplicates Z: 21 15.501 1.962 0.456 0.557 0.900 0.550 CB 1.276 21 residues pruned to eliminate duplicates Z: 21 14.339 1.965 0.493 0.539 0.800 0.500 CB 1.314 21 residues pruned to eliminate duplicates Z: 12 6.815 1.625 0.637 0.410 0.818 0.273 CB 1.038 9 residues pruned to eliminate duplicates Z: 11 13.771 1.881 0.817 0.879 0.800 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 26 8.739 1.809 0.313 0.297 0.720 0.280 CB 1.283 26 residues pruned to eliminate duplicates Z: 27 9.393 1.753 0.348 0.281 0.808 0.231 CB 1.235 24 residues pruned to eliminate duplicates Z: 10 4.365 1.768 0.439 0.264 0.556 0.111 CB 1.347 10 residues pruned to eliminate duplicates Z: 13 7.242 1.648 0.585 0.349 0.833 0.583 N 1.131 9 residues pruned to eliminate duplicates Z: 6 4.089 1.396 0.330 0.442 0.800 0.600 C 1.306 6 residues pruned to eliminate duplicates Z: 10 4.097 1.713 0.242 0.210 0.667 0.667 N 1.356 10 residues pruned to eliminate duplicates Z: 6 5.853 1.693 0.245 0.324 1.000 0.800 O 1.506 6 residues pruned to eliminate duplicates Z: 16 8.953 1.774 0.255 0.312 0.867 0.667 N 1.476 16 residues pruned to eliminate duplicates Z: 6 3.564 1.810 -0.167 0.305 1.000 0.400 N 1.314 6 residues pruned to eliminate duplicates Z: 12 10.985 1.848 0.195 0.679 1.000 0.273 CB 1.272 12 residues pruned to eliminate duplicates Z: 16 9.823 2.080 0.164 0.408 0.800 0.400 CB 1.442 16 residues pruned to eliminate duplicates Z: 13 10.410 2.037 -0.057 0.736 0.917 0.667 CB 1.382 13 residues pruned to eliminate duplicates Z: 8 12.877 2.073 0.182 0.878 1.000 1.000 CB 1.441 8 residues pruned to eliminate duplicates Z: 14 6.308 1.975 0.107 0.292 0.692 0.231 CB 1.459 14 residues pruned to eliminate duplicates Z: 11 7.061 2.102 0.251 0.445 0.600 0.300 CB 1.498 11 residues pruned to eliminate duplicates Z: 7 7.502 2.214 0.387 0.589 0.667 0.333 N 1.374 7 residues pruned to eliminate duplicates Z: 12 9.289 2.144 0.378 0.377 0.727 0.364 CB 1.486 12 residues pruned to eliminate duplicates Z: 14 10.930 2.100 0.384 0.563 0.846 0.308 CB 1.160 14 residues pruned to eliminate duplicates Z: 14 10.244 2.071 0.719 0.280 0.692 0.385 CB 1.478 21 residues pruned to eliminate duplicates Z: 6 4.178 2.003 0.356 0.155 0.600 0.400 CB 1.750 7 residues pruned to eliminate duplicates Z: 9 11.188 1.775 0.786 0.545 1.000 0.625 CB 1.194 21 residues pruned to eliminate duplicates Z: 8 11.670 1.927 0.694 0.429 1.000 0.571 CB 1.454 8 residues pruned to eliminate duplicates Z: 18 15.764 2.065 0.784 0.333 0.765 0.353 CB 1.629 18 residues pruned to eliminate duplicates Z: 10 7.407 1.881 0.480 0.302 0.778 0.556 CB 1.421 10 residues pruned to eliminate duplicates Z: 19 12.870 1.998 0.459 0.316 0.833 0.333 CB 1.531 19 residues pruned to eliminate duplicates Z: 23 13.103 1.963 0.304 0.454 0.818 0.591 CB 1.399 23 residues pruned to eliminate duplicates 157 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 7 D: 16 E: 27 F: 7 G: 16 H: 12 I: 26 J: 27 CC for partial structure against native data = 20.44 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.592, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.680, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.751, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.751, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.747, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.741, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1155 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 277 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 8.130 1.936 0.289 0.238 0.800 0.400 CB 1.424 B: 14 14.732 1.966 0.518 0.751 0.769 0.615 CB 1.423 C: 12 14.247 2.025 0.239 0.694 1.000 0.455 CB 1.434 D: 14 17.593 1.859 0.406 0.882 0.923 0.538 CB 1.463 E: 11 6.182 2.013 0.189 0.463 0.800 0.200 CB 1.060 11 residues pruned to eliminate duplicates F: 10 15.503 2.120 0.471 0.750 0.889 0.556 CB 1.491 11 residues pruned to eliminate duplicates G: 8 10.178 2.076 0.361 0.805 0.714 0.714 CB 1.460 8 residues pruned to eliminate duplicates H: 17 18.382 2.061 0.339 0.799 0.938 0.688 CB 1.367 14 residues pruned to eliminate duplicates I: 11 10.797 1.858 0.585 0.743 0.700 0.600 CB 1.332 J: 9 8.498 1.991 0.324 0.414 0.750 0.625 CB 1.661 9 residues pruned to eliminate duplicates K: 7 3.181 1.715 0.119 0.410 0.667 0.667 CB 1.116 L: 10 17.418 2.156 0.661 0.824 1.000 0.556 CB 1.224 M: 17 18.315 2.004 0.365 0.837 0.938 0.688 CB 1.335 17 residues pruned to eliminate duplicates N: 8 17.337 2.132 0.403 0.820 1.000 0.714 CB 1.660 10 residues pruned to eliminate duplicates O: 11 20.555 1.995 0.647 0.808 1.000 0.700 N 1.513 11 residues pruned to eliminate duplicates P: 10 16.428 1.862 0.872 0.761 0.889 0.667 CB 1.402 8 residues pruned to eliminate duplicates Q: 6 3.602 1.917 0.148 0.325 0.800 0.400 CB 1.108 6 residues pruned to eliminate duplicates R: 10 13.228 1.882 0.559 0.755 0.889 0.556 CB 1.348 10 residues pruned to eliminate duplicates S: 13 13.393 1.969 0.187 0.774 0.917 0.583 CB 1.416 13 residues pruned to eliminate duplicates 6 1.089 1.349 -0.139 0.292 0.600 0.400 N 0.882 ? T: 9 4.698 1.982 0.469 0.310 0.625 0.500 CB 1.127 9 residues pruned to eliminate duplicates U: 8 9.800 1.706 0.562 0.749 0.857 0.571 CA 1.298 V: 6 5.923 1.546 1.141 0.378 0.800 0.400 C 1.139 W: 9 9.278 1.789 0.688 0.512 0.875 0.500 CB 1.227 X: 6 5.326 1.380 0.318 0.768 1.000 0.600 N 1.032 Y: 7 4.882 1.534 0.591 0.376 0.833 0.500 CB 1.119 Z: 16 16.960 2.014 0.344 0.835 0.933 0.533 CB 1.298 16 residues pruned to eliminate duplicates Z: 12 14.259 1.941 0.711 0.810 0.909 0.545 CB 1.087 12 residues pruned to eliminate duplicates Z: 12 13.536 2.028 0.771 0.703 0.818 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 16 16.881 2.063 0.318 0.789 0.933 0.800 CB 1.333 16 residues pruned to eliminate duplicates Z: 13 9.103 1.710 0.980 0.730 0.833 0.583 CB 0.758 Z: 6 7.453 2.117 0.250 0.713 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 6 2.134 1.543 0.053 0.295 0.800 0.400 CB 0.923 Z: 6 11.314 1.785 0.831 0.786 1.000 0.800 CB 1.204 Z: 8 7.561 1.992 0.417 0.564 0.714 0.286 CB 1.332 8 residues pruned to eliminate duplicates Z: 8 6.865 1.810 0.435 0.460 0.857 0.429 CB 1.214 Z: 13 14.045 1.866 0.313 0.798 0.917 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 6 16.808 1.942 0.955 0.811 1.000 0.800 CB 1.511 Z: 13 4.806 1.521 0.688 0.727 0.833 0.417 CB 0.529 Z: 9 4.998 2.044 -0.178 0.689 1.000 0.750 CB 0.884 9 residues pruned to eliminate duplicates Z: 9 14.454 1.970 0.619 0.886 1.000 0.875 CB 1.156 9 residues pruned to eliminate duplicates Z: 7 10.170 1.955 0.425 0.790 0.833 0.500 CB 1.386 Z: 9 17.591 2.085 0.381 0.881 1.000 0.875 CB 1.563 10 residues pruned to eliminate duplicates Z: 11 21.177 2.137 0.333 0.868 1.000 0.900 CB 1.718 11 residues pruned to eliminate duplicates Z: 15 13.348 1.652 0.664 0.840 1.000 0.571 CB 0.968 13 residues pruned to eliminate duplicates Z: 6 2.658 1.781 0.239 0.294 0.600 0.400 CB 1.130 Z: 10 8.975 2.013 0.455 0.720 0.556 0.556 CB 1.508 10 residues pruned to eliminate duplicates Z: 6 10.267 1.899 0.344 0.652 1.000 0.400 CB 1.562 Z: 13 19.156 1.855 0.701 0.858 1.000 0.750 CB 1.290 13 residues pruned to eliminate duplicates Z: 7 8.089 2.141 0.167 0.658 0.833 0.500 CB 1.370 Z: 6 9.497 1.667 0.765 0.750 1.000 1.000 CB 1.154 5 residues pruned to eliminate duplicates Z: 16 13.893 1.862 0.655 0.622 0.800 0.600 CB 1.297 13 residues pruned to eliminate duplicates Z: 15 11.039 1.730 0.582 0.816 0.786 0.500 CB 1.042 15 residues pruned to eliminate duplicates Z: 12 10.941 1.835 0.435 0.818 0.909 0.727 CB 1.046 12 residues pruned to eliminate duplicates 6 1.472 1.564 0.462 0.420 0.800 0.400 CB 0.391 ? Z: 8 10.949 1.714 0.939 0.824 0.857 0.857 CB 1.097 8 residues pruned to eliminate duplicates Z: 9 11.290 1.767 0.775 0.775 0.875 0.625 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 5.078 1.734 0.144 0.222 0.875 0.375 N 1.433 Z: 9 3.251 1.549 0.009 0.372 0.875 0.250 CB 0.965 Z: 7 10.965 1.665 0.916 0.731 1.000 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 13 14.813 1.914 0.368 0.856 0.917 0.750 CB 1.313 13 residues pruned to eliminate duplicates Z: 10 6.112 1.800 0.520 0.822 0.889 0.778 CB 0.633 Z: 20 7.578 1.827 0.476 0.325 0.632 0.421 CB 1.236 20 residues pruned to eliminate duplicates Z: 9 7.298 1.835 0.397 0.851 0.875 0.625 CB 0.851 Z: 7 4.694 1.803 0.419 0.582 1.000 0.500 CB 0.692 Z: 8 3.863 1.966 0.357 0.476 0.857 0.571 CB 0.654 Z: 7 3.209 1.478 0.376 0.650 0.833 0.333 CB 0.673 Z: 11 4.233 1.608 0.504 0.205 0.600 0.300 N 1.309 Z: 10 7.542 1.817 0.331 0.394 0.778 0.222 C 1.494 Z: 8 9.027 1.588 0.745 0.755 0.857 0.429 CB 1.145 7 residues pruned to eliminate duplicates Z: 9 3.664 1.645 0.743 0.282 0.500 0.375 CB 1.156 Z: 8 7.201 1.744 0.500 0.626 0.857 0.571 CB 1.078 8 residues pruned to eliminate duplicates Z: 8 3.111 1.663 0.686 0.261 0.571 0.286 N 0.964 Z: 21 16.121 1.838 0.773 0.557 0.850 0.400 CB 1.231 27 residues pruned to eliminate duplicates Z: 38 12.618 1.850 0.352 0.416 0.676 0.297 CB 1.339 24 residues pruned to eliminate duplicates Z: 6 3.168 1.552 0.690 0.296 0.800 0.400 CB 0.848 Z: 11 8.364 1.802 0.317 0.543 0.800 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 19.099 1.815 0.856 0.884 1.000 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 10 7.328 1.651 0.873 0.521 0.778 0.444 CB 0.995 10 residues pruned to eliminate duplicates Z: 10 15.632 1.817 0.306 0.833 1.000 0.889 N 1.648 10 residues pruned to eliminate duplicates Z: 11 4.429 1.638 0.696 0.168 0.600 0.200 N 1.258 Z: 6 3.793 1.541 0.464 0.222 0.800 0.600 CB 1.303 Z: 10 5.800 1.837 0.471 0.857 0.889 0.778 CB 0.593 8 residues pruned to eliminate duplicates Z: 20 9.731 1.843 0.495 0.287 0.789 0.474 CB 1.304 21 residues pruned to eliminate duplicates Z: 12 11.615 1.840 0.436 0.753 0.909 0.727 CB 1.164 20 residues pruned to eliminate duplicates Z: 6 4.635 1.394 0.451 0.674 1.000 0.200 CA 0.873 Z: 6 5.499 1.550 0.440 0.456 1.000 0.600 O 1.152 Z: 6 3.402 1.583 0.126 0.625 0.800 0.400 CB 0.948 6 residues pruned to eliminate duplicates Z: 11 4.287 1.576 0.381 0.366 0.800 0.400 CB 0.899 10 residues pruned to eliminate duplicates Z: 7 4.875 1.522 0.139 0.769 1.000 0.500 O 0.905 Z: 6 4.894 1.761 0.424 0.340 0.800 0.600 O 1.298 Z: 6 5.757 1.259 0.618 0.714 1.000 0.400 CB 1.040 Z: 6 3.850 1.623 0.075 0.548 0.800 0.600 CB 1.177 Z: 12 8.766 1.709 0.353 0.471 0.818 0.364 N 1.439 10 residues pruned to eliminate duplicates Z: 18 9.334 1.780 0.282 0.366 0.824 0.529 CB 1.391 16 residues pruned to eliminate duplicates Z: 14 9.553 1.468 0.845 0.650 0.923 0.462 CB 0.921 14 residues pruned to eliminate duplicates Z: 7 7.456 1.881 0.610 0.497 0.833 0.500 N 1.210 7 residues pruned to eliminate duplicates Z: 12 5.843 1.619 0.526 0.501 0.727 0.455 CB 0.980 Z: 6 3.013 1.584 -0.302 0.565 1.000 0.400 C 1.144 7 residues pruned to eliminate duplicates Z: 14 4.900 1.698 0.384 0.216 0.615 0.308 CB 1.313 14 residues pruned to eliminate duplicates Z: 8 4.473 1.512 0.479 0.372 0.857 0.571 O 1.011 Z: 8 9.267 2.025 0.592 0.735 1.000 0.571 CB 0.880 8 residues pruned to eliminate duplicates Z: 8 4.349 1.511 0.924 0.478 0.857 0.857 CB 0.674 8 residues pruned to eliminate duplicates Z: 6 5.086 1.307 1.038 0.679 1.000 0.200 O 0.724 Z: 11 11.296 1.647 0.543 0.621 1.000 0.600 N 1.254 11 residues pruned to eliminate duplicates Z: 10 8.076 1.802 0.968 0.620 0.889 0.444 CB 0.763 10 residues pruned to eliminate duplicates 6 1.129 1.626 0.011 0.487 0.800 0.800 CB 0.389 ? Using tripeptides from previous cycle as seeds Z: 7 7.910 1.505 0.520 0.739 1.000 0.667 CB 1.139 Z: 7 9.072 1.573 0.542 0.714 1.000 0.833 CB 1.258 7 residues pruned to eliminate duplicates Z: 12 19.667 1.832 0.709 0.820 0.909 0.727 CB 1.578 17 residues pruned to eliminate duplicates Z: 11 14.612 1.828 0.338 0.800 1.000 0.600 CB 1.453 11 residues pruned to eliminate duplicates Z: 9 17.267 2.117 0.536 0.672 1.000 0.625 CB 1.601 9 residues pruned to eliminate duplicates Z: 8 16.661 2.087 0.387 0.818 1.000 0.571 CB 1.650 8 residues pruned to eliminate duplicates Z: 10 15.373 1.912 0.579 0.804 0.889 0.556 CB 1.464 10 residues pruned to eliminate duplicates Z: 10 14.499 2.026 0.599 0.658 0.889 0.556 CB 1.449 10 residues pruned to eliminate duplicates Z: 14 10.270 2.009 0.628 0.517 0.846 0.385 CB 1.012 14 residues pruned to eliminate duplicates Z: 9 12.574 2.122 0.434 0.699 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates Z: 10 16.698 2.052 0.732 0.658 0.889 0.556 CB 1.522 9 residues pruned to eliminate duplicates Z: 6 2.445 1.947 0.395 0.274 0.400 0.000 O 1.299 Z: 6 12.227 1.960 0.559 0.811 1.000 0.600 CB 1.364 5 residues pruned to eliminate duplicates Z: 7 13.508 1.784 0.789 0.868 1.000 0.833 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 10.287 1.974 0.668 0.766 0.800 0.600 CB 1.380 6 residues pruned to eliminate duplicates Z: 7 6.117 1.792 0.296 0.790 0.833 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 14 6.606 1.703 0.246 0.286 0.923 0.385 CB 1.190 12 residues pruned to eliminate duplicates Z: 14 15.110 1.839 0.774 0.630 0.846 0.385 CB 1.343 14 residues pruned to eliminate duplicates Z: 15 20.047 1.921 0.580 0.685 1.000 0.500 N 1.490 15 residues pruned to eliminate duplicates Z: 15 13.230 1.847 0.636 0.533 1.000 0.357 CB 1.132 15 residues pruned to eliminate duplicates Z: 16 12.726 1.813 0.710 0.422 0.933 0.333 CB 1.232 16 residues pruned to eliminate duplicates Z: 13 12.818 1.935 0.671 0.471 1.000 0.417 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 14.537 1.948 0.719 0.513 1.000 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 13 13.405 1.846 0.697 0.546 0.917 0.583 CB 1.288 13 residues pruned to eliminate duplicates Z: 13 14.411 1.943 0.728 0.547 1.000 0.583 CB 1.184 13 residues pruned to eliminate duplicates Z: 15 16.954 1.924 0.439 0.575 1.000 0.500 CB 1.522 15 residues pruned to eliminate duplicates Z: 10 8.153 1.870 0.268 0.670 1.000 0.444 CB 0.980 22 residues pruned to eliminate duplicates Z: 11 13.013 1.933 0.541 0.862 0.900 0.400 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 7.712 1.894 0.511 0.628 0.800 0.600 N 1.336 6 residues pruned to eliminate duplicates Z: 13 7.881 1.761 0.286 0.326 1.000 0.500 CB 1.216 13 residues pruned to eliminate duplicates Z: 13 13.724 1.947 0.627 0.613 1.000 0.500 CB 1.124 10 residues pruned to eliminate duplicates Z: 20 16.689 1.935 0.378 0.728 0.947 0.632 CB 1.234 20 residues pruned to eliminate duplicates Z: 11 14.123 2.055 0.484 0.592 0.900 0.700 CB 1.491 11 residues pruned to eliminate duplicates Z: 17 8.606 1.815 0.564 0.400 0.812 0.375 CB 1.037 17 residues pruned to eliminate duplicates Z: 12 13.428 2.039 0.520 0.538 1.000 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 11 11.390 1.932 0.407 0.589 0.900 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 13 14.256 1.937 0.765 0.527 0.750 0.417 CB 1.563 13 residues pruned to eliminate duplicates Z: 18 19.595 1.977 0.358 0.792 1.000 0.588 CB 1.369 18 residues pruned to eliminate duplicates Z: 17 18.062 2.021 0.596 0.797 0.875 0.562 CB 1.233 17 residues pruned to eliminate duplicates Z: 18 19.931 2.039 0.573 0.657 0.941 0.529 CB 1.385 18 residues pruned to eliminate duplicates Z: 18 9.312 1.798 0.749 0.344 0.765 0.353 CB 1.112 16 residues pruned to eliminate duplicates Z: 13 21.991 2.183 0.525 0.791 1.000 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 16 15.194 1.961 0.709 0.577 0.800 0.400 CB 1.359 16 residues pruned to eliminate duplicates Z: 10 8.744 1.940 0.292 0.393 1.000 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 17 8.560 1.852 0.522 0.379 0.812 0.438 CB 1.063 15 residues pruned to eliminate duplicates Z: 22 11.798 1.768 0.574 0.698 0.762 0.286 CB 1.014 20 residues pruned to eliminate duplicates Z: 19 18.010 1.889 0.514 0.710 0.889 0.556 CB 1.381 19 residues pruned to eliminate duplicates Z: 26 12.020 1.897 0.548 0.339 0.840 0.360 CB 1.162 29 residues pruned to eliminate duplicates Z: 20 19.245 1.943 0.573 0.727 0.947 0.421 CB 1.242 20 residues pruned to eliminate duplicates Z: 15 5.374 1.919 0.144 0.268 0.714 0.500 CB 1.192 15 residues pruned to eliminate duplicates Z: 12 3.432 1.777 0.120 0.156 0.727 0.364 CB 1.089 12 residues pruned to eliminate duplicates Z: 7 2.544 1.883 -0.041 0.109 0.667 0.167 CB 1.417 7 residues pruned to eliminate duplicates Z: 12 3.608 1.652 0.032 0.138 0.727 0.364 CB 1.375 12 residues pruned to eliminate duplicates Z: 15 3.759 1.667 0.241 0.171 0.714 0.214 CB 1.014 15 residues pruned to eliminate duplicates Z: 6 7.697 1.768 0.298 0.675 1.000 0.600 N 1.276 6 residues pruned to eliminate duplicates Z: 6 8.364 1.765 0.339 0.681 1.000 0.600 N 1.340 6 residues pruned to eliminate duplicates Z: 7 5.346 1.695 0.243 0.549 0.667 0.500 O 1.481 7 residues pruned to eliminate duplicates Z: 7 7.063 1.750 0.161 0.572 1.000 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 7.584 1.693 0.500 0.752 0.667 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 10 12.692 1.830 0.702 0.698 0.889 0.889 CB 1.276 9 residues pruned to eliminate duplicates Z: 10 20.754 1.981 0.948 0.873 0.889 0.889 CB 1.469 16 residues pruned to eliminate duplicates Z: 9 15.010 2.049 0.588 0.846 0.875 0.875 CB 1.385 9 residues pruned to eliminate duplicates Z: 15 10.196 1.979 0.235 0.484 0.857 0.571 CB 1.322 15 residues pruned to eliminate duplicates Z: 9 9.767 2.043 0.683 0.669 0.750 0.625 CB 1.145 9 residues pruned to eliminate duplicates Z: 13 14.251 2.020 0.525 0.552 0.833 0.333 CB 1.523 9 residues pruned to eliminate duplicates Z: 13 9.972 1.957 0.397 0.722 0.750 0.667 CB 1.149 13 residues pruned to eliminate duplicates Z: 12 14.409 2.032 0.508 0.574 0.909 0.455 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 11.364 1.890 0.693 0.649 0.727 0.364 CB 1.281 12 residues pruned to eliminate duplicates Z: 13 8.997 1.865 0.640 0.536 0.667 0.250 N 1.230 13 residues pruned to eliminate duplicates Z: 12 11.810 1.870 0.823 0.571 0.818 0.455 CB 1.192 12 residues pruned to eliminate duplicates Z: 8 5.596 1.732 0.682 0.149 0.857 0.000 CB 1.305 8 residues pruned to eliminate duplicates Z: 13 8.959 1.874 0.535 0.433 0.833 0.250 CB 1.156 12 residues pruned to eliminate duplicates Z: 12 16.691 2.049 0.414 0.862 1.000 0.727 CB 1.275 11 residues pruned to eliminate duplicates Z: 10 12.095 1.967 0.391 0.806 0.889 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 9 13.169 1.861 0.618 0.641 0.875 0.500 N 1.548 8 residues pruned to eliminate duplicates Z: 12 15.552 2.036 0.383 0.860 1.000 0.818 CB 1.225 12 residues pruned to eliminate duplicates Z: 10 12.865 1.993 0.305 0.866 1.000 0.889 CB 1.207 10 residues pruned to eliminate duplicates Z: 13 13.401 1.891 0.415 0.846 1.000 0.917 CB 1.075 13 residues pruned to eliminate duplicates Z: 11 11.699 1.945 0.873 0.607 0.900 0.600 CB 1.020 11 residues pruned to eliminate duplicates Z: 11 14.128 2.004 0.590 0.690 1.000 0.400 CB 1.178 11 residues pruned to eliminate duplicates Z: 12 10.272 1.849 0.695 0.706 1.000 0.273 CB 0.819 12 residues pruned to eliminate duplicates Z: 10 13.097 2.125 0.594 0.689 1.000 0.556 CB 1.084 10 residues pruned to eliminate duplicates Z: 11 5.998 1.720 0.459 0.276 0.800 0.500 N 1.217 Z: 6 9.227 1.642 0.746 0.466 1.000 0.800 CA 1.490 11 residues pruned to eliminate duplicates Z: 14 16.370 2.011 0.453 0.650 0.923 0.692 CB 1.464 14 residues pruned to eliminate duplicates Z: 16 19.520 2.070 0.370 0.618 0.933 0.533 CB 1.703 17 residues pruned to eliminate duplicates Z: 11 13.034 2.189 -0.029 0.780 1.000 0.600 CB 1.515 11 residues pruned to eliminate duplicates Z: 19 10.278 1.981 0.298 0.511 0.667 0.389 CB 1.398 19 residues pruned to eliminate duplicates Z: 18 12.793 2.088 0.231 0.555 0.824 0.471 CB 1.389 18 residues pruned to eliminate duplicates Z: 16 13.394 2.106 0.262 0.587 0.933 0.600 CB 1.282 16 residues pruned to eliminate duplicates Z: 9 13.070 2.272 0.256 0.725 0.875 0.625 CB 1.511 9 residues pruned to eliminate duplicates Z: 13 12.260 2.171 0.359 0.522 0.833 0.333 CB 1.408 13 residues pruned to eliminate duplicates Z: 21 10.890 1.986 0.416 0.436 0.700 0.400 CB 1.323 21 residues pruned to eliminate duplicates Z: 15 11.864 2.107 0.393 0.532 0.857 0.429 CB 1.221 11 residues pruned to eliminate duplicates Z: 13 12.392 2.120 0.370 0.603 0.833 0.417 CB 1.341 14 residues pruned to eliminate duplicates Z: 12 15.031 2.151 0.438 0.685 0.909 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 18 9.485 1.938 0.414 0.363 0.824 0.529 CB 1.181 20 residues pruned to eliminate duplicates Z: 11 4.193 1.719 0.523 0.289 0.600 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 13 9.300 1.888 0.543 0.354 0.833 0.333 CB 1.294 10 residues pruned to eliminate duplicates Z: 7 7.856 1.811 0.543 0.568 0.833 0.500 CA 1.290 7 residues pruned to eliminate duplicates Z: 9 7.877 1.956 0.425 0.341 0.875 0.875 CB 1.357 9 residues pruned to eliminate duplicates Z: 23 14.598 2.009 0.435 0.436 0.818 0.409 CB 1.410 23 residues pruned to eliminate duplicates Z: 8 7.601 1.954 0.364 0.533 0.714 0.429 CB 1.460 8 residues pruned to eliminate duplicates Z: 14 8.197 1.959 0.355 0.294 0.923 0.462 CB 1.169 16 residues pruned to eliminate duplicates Z: 6 4.969 1.824 0.346 0.273 0.800 0.600 O 1.464 Z: 6 3.306 1.720 0.320 0.258 0.800 0.800 CB 1.075 12 residues pruned to eliminate duplicates Z: 11 8.977 2.034 0.217 0.386 0.900 0.400 CB 1.438 11 residues pruned to eliminate duplicates Z: 13 9.629 2.050 0.355 0.308 0.833 0.333 CB 1.487 13 residues pruned to eliminate duplicates Z: 18 10.936 1.968 0.456 0.328 0.765 0.353 CB 1.462 18 residues pruned to eliminate duplicates Z: 16 6.183 1.886 0.044 0.190 0.800 0.267 CB 1.469 16 residues pruned to eliminate duplicates Z: 14 5.060 1.982 0.068 0.223 0.692 0.538 CB 1.324 14 residues pruned to eliminate duplicates Z: 23 16.705 1.934 0.555 0.511 0.864 0.591 CB 1.355 22 residues pruned to eliminate duplicates Z: 12 15.449 1.733 0.886 0.806 0.909 0.545 CB 1.201 12 residues pruned to eliminate duplicates Z: 20 18.780 2.075 0.495 0.503 0.947 0.579 CB 1.461 21 residues pruned to eliminate duplicates Z: 13 15.676 1.698 0.931 0.813 1.000 0.750 CB 1.051 13 residues pruned to eliminate duplicates Z: 17 13.669 2.016 0.271 0.516 0.812 0.562 CB 1.617 17 residues pruned to eliminate duplicates Z: 24 13.957 1.844 0.511 0.500 0.913 0.304 CB 1.145 24 residues pruned to eliminate duplicates Z: 24 12.092 1.931 0.347 0.484 0.783 0.391 CB 1.259 24 residues pruned to eliminate duplicates Z: 33 17.100 1.906 0.464 0.452 0.875 0.344 CB 1.300 39 residues pruned to eliminate duplicates Z: 14 17.624 1.826 0.759 0.823 1.000 0.462 CB 1.150 14 residues pruned to eliminate duplicates Z: 30 14.934 1.941 0.341 0.439 0.897 0.448 CB 1.266 30 residues pruned to eliminate duplicates Z: 12 8.504 1.821 0.626 0.394 0.727 0.182 CB 1.332 12 residues pruned to eliminate duplicates Z: 14 8.242 1.813 0.436 0.469 0.769 0.231 CB 1.178 14 residues pruned to eliminate duplicates Z: 16 8.698 1.804 0.348 0.389 0.867 0.400 CB 1.199 16 residues pruned to eliminate duplicates Z: 16 10.625 1.804 0.482 0.511 0.800 0.333 CB 1.268 16 residues pruned to eliminate duplicates Z: 9 7.228 1.808 0.588 0.465 0.750 0.375 CB 1.230 9 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 14 D: 7 E: 16 F: 29 G: 12 H: 12 I: 30 J: 27 CC for partial structure against native data = 21.95 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.589, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.768 for dens.mod. cycle 2 = 0.300, Contrast = 0.749, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.745, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.743, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.736, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.733, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.730, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1135 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.214 1.893 0.440 0.309 0.750 0.417 CB 1.259 B: 11 9.590 2.205 -0.157 0.647 0.900 0.400 CB 1.579 C: 17 22.654 2.092 0.540 0.835 1.000 0.812 CB 1.318 D: 10 13.403 1.746 0.664 0.789 0.889 0.444 CB 1.343 E: 9 11.912 2.060 0.390 0.761 0.875 0.500 CB 1.333 9 residues pruned to eliminate duplicates F: 6 6.198 1.575 0.766 0.261 1.000 0.600 N 1.310 G: 10 11.567 2.186 0.203 0.816 0.889 0.889 CB 1.253 10 residues pruned to eliminate duplicates H: 11 15.536 2.200 0.047 0.771 1.000 0.800 CB 1.679 11 residues pruned to eliminate duplicates I: 9 10.250 1.692 0.695 0.712 1.000 0.625 CB 1.042 J: 10 16.031 2.006 0.717 0.837 1.000 0.778 CB 1.160 K: 15 5.145 1.735 0.316 0.194 0.786 0.357 CB 1.105 L: 20 5.361 1.757 0.391 0.298 0.579 0.158 CB 1.089 M: 7 7.931 2.236 0.002 0.531 0.833 0.667 CB 1.681 12 residues pruned to eliminate duplicates N: 6 6.441 1.952 0.160 0.544 1.000 0.600 CB 1.218 O: 11 18.829 2.102 0.389 0.787 1.000 0.900 CB 1.585 11 residues pruned to eliminate duplicates P: 12 15.483 1.918 0.325 0.761 1.000 0.727 CB 1.457 12 residues pruned to eliminate duplicates Q: 12 16.617 1.823 0.681 0.887 1.000 0.636 CB 1.179 R: 16 13.612 2.162 0.371 0.530 0.867 0.667 CB 1.328 16 residues pruned to eliminate duplicates S: 11 10.033 1.811 0.262 0.660 0.900 0.400 O 1.330 T: 7 6.915 1.846 0.192 0.863 1.000 1.000 CB 0.941 U: 17 10.720 1.924 0.545 0.681 0.688 0.500 CB 1.110 17 residues pruned to eliminate duplicates V: 6 3.863 1.266 0.424 0.803 1.000 0.600 CB 0.735 W: 15 18.774 2.128 0.524 0.789 0.857 0.786 CB 1.401 15 residues pruned to eliminate duplicates X: 10 16.115 2.200 0.032 0.902 1.000 0.778 CB 1.687 10 residues pruned to eliminate duplicates Y: 9 17.033 1.942 0.623 0.863 1.000 0.500 CB 1.402 11 residues pruned to eliminate duplicates Z: 13 14.538 1.962 0.403 0.750 0.917 0.667 CB 1.330 13 residues pruned to eliminate duplicates Z: 7 8.820 1.955 0.538 0.879 0.833 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 10 4.054 1.826 0.114 0.364 0.556 0.556 O 1.384 Z: 14 16.556 1.896 0.365 0.858 0.923 0.692 CB 1.416 10 residues pruned to eliminate duplicates Z: 8 8.972 1.970 0.450 0.876 1.000 0.857 CB 0.862 7 residues pruned to eliminate duplicates Z: 16 12.284 1.975 0.245 0.552 0.867 0.533 CB 1.415 16 residues pruned to eliminate duplicates Z: 6 3.695 1.710 -0.098 0.478 1.000 0.400 CB 1.096 Z: 10 15.063 2.248 0.046 0.832 1.000 1.000 CB 1.603 10 residues pruned to eliminate duplicates Z: 7 10.370 1.880 0.118 0.875 1.000 0.833 CA 1.465 Z: 12 17.509 1.857 0.898 0.877 0.909 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 16 16.123 2.132 0.563 0.742 0.800 0.400 CB 1.257 16 residues pruned to eliminate duplicates Z: 14 9.012 1.704 0.527 0.350 0.846 0.308 CB 1.336 Z: 7 5.160 2.088 0.060 0.810 1.000 1.000 CB 0.727 Z: 8 14.407 2.082 0.273 0.734 1.000 0.429 CB 1.665 8 residues pruned to eliminate duplicates Z: 7 5.012 1.772 0.170 0.258 0.833 0.333 CB 1.562 Z: 23 7.450 1.845 0.208 0.316 0.773 0.318 CB 1.130 31 residues pruned to eliminate duplicates Z: 8 11.634 2.090 0.282 0.710 0.857 0.714 CB 1.582 8 residues pruned to eliminate duplicates Z: 6 6.082 1.894 0.366 0.794 1.000 0.800 CB 0.813 6 residues pruned to eliminate duplicates Z: 10 11.392 1.821 0.868 0.758 0.778 0.333 CB 1.141 9 residues pruned to eliminate duplicates Z: 24 11.707 1.841 0.512 0.405 0.739 0.391 CB 1.312 12 residues pruned to eliminate duplicates Z: 17 18.836 2.058 0.473 0.825 0.938 0.562 CB 1.251 17 residues pruned to eliminate duplicates Z: 10 12.340 1.880 0.440 0.756 0.889 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 15 13.629 1.807 0.220 0.810 0.929 0.571 CB 1.359 13 residues pruned to eliminate duplicates Z: 8 5.754 1.741 0.254 0.768 0.714 0.571 CB 1.099 Z: 11 11.999 1.689 0.289 0.786 1.000 0.700 CB 1.355 10 residues pruned to eliminate duplicates Z: 10 15.872 2.074 0.609 0.812 0.889 0.667 CB 1.359 10 residues pruned to eliminate duplicates Z: 12 7.050 1.695 0.419 0.405 0.818 0.455 CB 1.194 Z: 9 5.022 1.627 0.654 0.858 1.000 1.000 CB 0.486 9 residues pruned to eliminate duplicates Z: 9 7.054 1.691 0.453 0.784 1.000 0.625 CB 0.790 9 residues pruned to eliminate duplicates 6 1.320 1.146 0.504 0.499 0.800 0.600 N 0.428 ? Z: 10 18.150 1.806 0.977 0.865 1.000 0.667 CB 1.242 10 residues pruned to eliminate duplicates Z: 9 8.934 1.815 0.764 0.823 0.875 0.750 CB 0.852 Z: 8 7.748 1.692 0.141 0.797 0.857 0.571 CB 1.365 Z: 12 4.779 1.583 0.427 0.472 0.727 0.545 N 0.902 Z: 18 11.631 1.947 0.383 0.378 0.824 0.471 CB 1.449 17 residues pruned to eliminate duplicates Z: 6 4.862 1.527 0.441 0.437 1.000 0.400 CB 1.054 6 residues pruned to eliminate duplicates Z: 23 11.686 1.932 0.389 0.392 0.727 0.364 CB 1.432 23 residues pruned to eliminate duplicates Z: 13 18.123 1.924 0.374 0.898 1.000 0.917 CB 1.416 14 residues pruned to eliminate duplicates Z: 8 5.768 2.008 0.115 0.846 1.000 0.857 CB 0.723 7 residues pruned to eliminate duplicates Z: 9 10.504 1.842 0.514 0.598 1.000 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 11 3.507 1.615 0.281 0.349 0.600 0.500 CB 1.053 11 residues pruned to eliminate duplicates Z: 8 10.313 1.980 0.557 0.855 1.000 0.429 CB 0.933 7 residues pruned to eliminate duplicates Z: 7 4.263 1.419 0.983 0.601 0.833 0.333 CB 0.674 Z: 6 8.539 1.744 0.523 0.823 1.000 0.800 CB 1.087 6 residues pruned to eliminate duplicates Z: 7 2.203 1.652 -0.184 0.462 0.667 0.333 CB 1.039 Z: 7 10.174 1.921 0.341 0.737 1.000 0.833 CA 1.303 7 residues pruned to eliminate duplicates Z: 7 4.359 1.484 0.669 0.449 0.667 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 6.036 1.687 0.618 0.656 0.625 0.375 CB 1.082 Z: 9 6.681 1.773 0.568 0.631 0.875 0.750 CB 0.859 9 residues pruned to eliminate duplicates Z: 9 5.068 1.856 0.477 0.766 0.875 0.625 CB 0.590 Z: 6 2.055 1.549 0.097 0.391 0.600 0.400 CB 1.012 Z: 7 3.070 1.348 0.518 0.214 0.833 0.667 C 1.029 Z: 11 7.319 1.709 0.477 0.412 0.900 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 5.108 1.675 0.254 0.772 0.800 0.600 CB 1.069 Z: 20 12.450 1.988 0.194 0.537 0.842 0.684 CB 1.378 29 residues pruned to eliminate duplicates Z: 11 8.558 1.801 0.666 0.800 0.800 0.500 CB 0.867 Z: 8 4.903 1.507 0.556 0.356 0.857 0.429 CB 1.077 Z: 17 16.902 1.871 0.655 0.671 0.875 0.500 CB 1.331 15 residues pruned to eliminate duplicates Z: 6 2.816 1.760 0.337 0.469 0.800 0.400 CB 0.690 Z: 10 6.057 1.903 0.175 0.738 0.778 0.556 CB 0.938 8 residues pruned to eliminate duplicates Z: 10 7.109 1.891 -0.064 0.485 0.889 0.667 CB 1.529 10 residues pruned to eliminate duplicates Z: 6 3.753 1.703 0.592 0.783 0.600 0.400 CB 0.805 6 residues pruned to eliminate duplicates Z: 8 9.329 1.888 0.730 0.772 0.857 0.714 CB 0.991 8 residues pruned to eliminate duplicates Z: 10 6.697 1.882 0.258 0.807 0.778 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 9 3.981 1.698 0.373 0.314 0.750 0.375 CB 0.988 9 residues pruned to eliminate duplicates Z: 6 2.662 1.274 0.239 0.476 0.800 0.800 N 0.966 Z: 7 8.058 1.769 0.346 0.795 1.000 0.667 CB 1.067 7 residues pruned to eliminate duplicates 6 1.267 0.702 0.594 0.635 1.000 0.400 O 0.447 ? Z: 9 6.170 1.866 0.378 0.371 0.750 0.375 N 1.298 9 residues pruned to eliminate duplicates Z: 11 4.066 1.796 0.235 0.316 0.600 0.400 CB 1.183 11 residues pruned to eliminate duplicates Z: 12 8.103 1.947 0.268 0.424 0.909 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 9 2.052 1.493 0.100 0.116 0.625 0.125 N 1.147 Z: 6 3.522 1.916 -0.163 0.295 0.800 0.200 CB 1.545 Z: 11 10.064 1.790 0.434 0.796 1.000 0.600 CB 0.957 22 residues pruned to eliminate duplicates Z: 6 6.273 1.622 0.723 0.489 0.800 0.200 N 1.269 Z: 11 5.838 1.788 0.220 0.539 0.700 0.400 CB 1.163 16 residues pruned to eliminate duplicates Z: 9 5.505 1.813 0.523 0.759 0.875 0.750 CB 0.640 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.822 1.760 0.734 0.712 1.000 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 8 5.536 1.770 0.452 0.709 0.714 0.429 CB 0.943 8 residues pruned to eliminate duplicates Z: 8 4.528 1.474 0.589 0.584 0.857 0.286 CB 0.786 8 residues pruned to eliminate duplicates Z: 9 3.732 1.368 0.512 0.331 0.750 0.125 CB 1.023 Z: 14 10.410 1.698 0.425 0.675 0.923 0.538 CB 1.100 11 residues pruned to eliminate duplicates Z: 14 11.335 1.571 0.589 0.664 0.846 0.615 O 1.278 14 residues pruned to eliminate duplicates Z: 6 3.328 1.571 0.403 0.410 0.600 0.200 C 1.237 6 residues pruned to eliminate duplicates Z: 9 14.414 2.109 0.453 0.633 1.000 0.625 CB 1.468 9 residues pruned to eliminate duplicates Z: 10 17.344 2.045 0.624 0.707 1.000 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 11 15.284 2.028 0.554 0.503 1.000 0.500 CB 1.529 11 residues pruned to eliminate duplicates Z: 10 13.920 2.081 0.566 0.625 0.889 0.556 CB 1.424 10 residues pruned to eliminate duplicates Z: 10 18.793 2.072 0.817 0.680 1.000 0.333 CB 1.410 9 residues pruned to eliminate duplicates Z: 11 11.040 1.920 0.299 0.647 0.900 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 10 14.948 1.980 0.580 0.668 0.889 0.556 CB 1.534 10 residues pruned to eliminate duplicates Z: 11 12.901 1.964 0.574 0.646 0.800 0.700 CB 1.439 11 residues pruned to eliminate duplicates Z: 15 6.907 1.703 0.482 0.262 0.714 0.143 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 13.842 1.866 0.632 0.850 1.000 0.833 CB 1.375 15 residues pruned to eliminate duplicates Z: 8 11.234 1.627 0.719 0.823 1.000 0.857 CB 1.147 8 residues pruned to eliminate duplicates Z: 7 6.950 1.849 0.758 0.488 0.833 0.167 CB 1.060 7 residues pruned to eliminate duplicates Z: 6 12.116 1.945 0.710 0.769 1.000 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 7 3.568 1.477 0.444 0.213 1.000 0.167 N 0.958 2 residues pruned to eliminate duplicates Z: 12 18.884 1.964 0.774 0.652 1.000 0.455 CB 1.419 14 residues pruned to eliminate duplicates Z: 17 21.502 1.850 0.700 0.705 1.000 0.375 CB 1.419 18 residues pruned to eliminate duplicates Z: 13 13.695 1.961 0.494 0.758 0.833 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 13 13.703 1.800 0.452 0.520 1.000 0.667 CB 1.485 13 residues pruned to eliminate duplicates Z: 12 13.128 1.979 0.570 0.500 0.909 0.545 CB 1.402 12 residues pruned to eliminate duplicates Z: 14 16.203 1.918 0.622 0.473 0.923 0.462 CB 1.608 14 residues pruned to eliminate duplicates Z: 15 15.485 1.812 0.697 0.573 0.857 0.571 CB 1.464 15 residues pruned to eliminate duplicates Z: 15 15.741 1.953 0.705 0.535 0.857 0.357 CB 1.425 15 residues pruned to eliminate duplicates Z: 16 13.638 1.868 0.794 0.506 0.800 0.533 CB 1.306 16 residues pruned to eliminate duplicates Z: 17 19.018 1.858 0.689 0.666 0.938 0.750 CB 1.386 17 residues pruned to eliminate duplicates Z: 14 18.767 1.865 0.707 0.826 0.923 0.615 CB 1.337 15 residues pruned to eliminate duplicates Z: 6 6.430 1.893 0.386 0.814 1.000 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 15 20.767 1.752 0.683 0.858 1.000 0.714 N 1.386 17 residues pruned to eliminate duplicates Z: 11 10.782 1.704 0.609 0.614 0.900 0.300 CB 1.241 11 residues pruned to eliminate duplicates Z: 11 7.058 1.882 0.142 0.337 0.800 0.200 CB 1.550 9 residues pruned to eliminate duplicates Z: 18 23.444 2.080 0.687 0.807 1.000 0.706 CB 1.240 20 residues pruned to eliminate duplicates Z: 10 16.280 1.889 0.810 0.777 0.889 0.556 N 1.399 10 residues pruned to eliminate duplicates Z: 12 11.239 2.046 0.222 0.631 0.909 0.545 CB 1.318 12 residues pruned to eliminate duplicates Z: 13 13.129 2.002 0.359 0.587 0.917 0.417 CB 1.399 13 residues pruned to eliminate duplicates Z: 11 12.199 2.095 0.453 0.613 0.800 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 9 8.576 2.066 0.607 0.423 0.625 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 23 19.033 2.035 0.414 0.698 0.955 0.636 CB 1.233 23 residues pruned to eliminate duplicates Z: 26 18.501 2.038 0.345 0.537 0.920 0.520 CB 1.415 19 residues pruned to eliminate duplicates Z: 16 15.550 2.015 0.604 0.757 0.800 0.467 CB 1.235 16 residues pruned to eliminate duplicates Z: 20 15.933 1.964 0.508 0.628 0.895 0.632 CB 1.223 20 residues pruned to eliminate duplicates Z: 10 4.711 1.999 0.173 0.463 0.667 0.222 CB 1.043 10 residues pruned to eliminate duplicates Z: 21 6.685 1.868 0.027 0.322 0.800 0.300 CB 1.185 21 residues pruned to eliminate duplicates Z: 30 15.642 1.912 0.334 0.504 0.897 0.379 CB 1.265 30 residues pruned to eliminate duplicates Z: 18 7.285 1.975 0.169 0.304 0.765 0.294 CB 1.244 18 residues pruned to eliminate duplicates Z: 24 17.172 2.056 0.396 0.582 0.870 0.522 CB 1.325 24 residues pruned to eliminate duplicates Z: 26 18.966 2.037 0.439 0.554 0.880 0.480 CB 1.395 26 residues pruned to eliminate duplicates Z: 24 18.570 2.046 0.501 0.543 0.870 0.565 CB 1.391 24 residues pruned to eliminate duplicates Z: 25 14.846 1.962 0.360 0.481 0.833 0.458 CB 1.389 23 residues pruned to eliminate duplicates Z: 7 3.205 1.694 0.033 0.274 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 10 4.919 1.873 0.201 0.154 0.778 0.444 CB 1.432 10 residues pruned to eliminate duplicates Z: 17 5.082 1.878 0.148 0.235 0.688 0.375 CB 1.165 17 residues pruned to eliminate duplicates Z: 9 12.354 1.958 0.605 0.787 0.875 0.875 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 8.064 2.016 0.396 0.703 0.857 0.714 CB 1.050 8 residues pruned to eliminate duplicates Z: 13 8.929 1.899 0.340 0.545 0.833 0.583 CB 1.163 9 residues pruned to eliminate duplicates Z: 8 10.368 1.937 0.864 0.866 0.857 0.857 CB 0.927 8 residues pruned to eliminate duplicates Z: 11 8.443 1.886 0.435 0.538 0.800 0.300 CB 1.188 11 residues pruned to eliminate duplicates Z: 12 12.023 1.927 0.747 0.499 0.818 0.455 N 1.317 12 residues pruned to eliminate duplicates Z: 9 12.702 1.973 0.680 0.532 0.875 0.500 N 1.501 9 residues pruned to eliminate duplicates Z: 12 5.639 1.801 0.587 0.433 0.545 0.273 CB 1.168 12 residues pruned to eliminate duplicates Z: 12 6.428 1.856 0.438 0.348 0.818 0.182 CB 1.046 12 residues pruned to eliminate duplicates Z: 9 4.973 1.680 0.205 0.244 0.875 0.000 CB 1.335 8 residues pruned to eliminate duplicates Z: 10 12.417 1.979 0.608 0.791 0.889 0.667 CB 1.133 10 residues pruned to eliminate duplicates Z: 9 14.699 2.077 0.519 0.644 0.875 0.250 N 1.647 9 residues pruned to eliminate duplicates Z: 9 15.802 2.214 0.256 0.659 1.000 0.375 CB 1.734 9 residues pruned to eliminate duplicates Z: 11 10.855 1.877 0.352 0.580 0.800 0.300 N 1.566 11 residues pruned to eliminate duplicates Z: 10 13.282 2.089 0.544 0.578 0.778 0.444 N 1.636 10 residues pruned to eliminate duplicates Z: 10 10.064 2.028 0.547 0.553 0.778 0.333 CB 1.306 8 residues pruned to eliminate duplicates Z: 13 15.295 1.855 0.608 0.809 1.000 0.667 CB 1.132 13 residues pruned to eliminate duplicates Z: 13 14.657 1.880 0.468 0.838 1.000 0.750 CB 1.146 13 residues pruned to eliminate duplicates Z: 11 17.734 2.065 0.639 0.780 1.000 0.800 CB 1.295 11 residues pruned to eliminate duplicates Z: 10 13.686 2.047 0.563 0.684 1.000 0.444 CB 1.204 10 residues pruned to eliminate duplicates Z: 19 17.514 2.094 0.467 0.475 0.889 0.500 CB 1.550 19 residues pruned to eliminate duplicates Z: 13 15.903 2.087 0.340 0.751 0.833 0.333 CB 1.575 13 residues pruned to eliminate duplicates Z: 29 16.106 2.053 0.393 0.450 0.786 0.429 CB 1.426 16 residues pruned to eliminate duplicates Z: 13 16.888 2.031 0.463 0.675 1.000 0.750 N 1.397 13 residues pruned to eliminate duplicates Z: 21 13.967 2.085 0.312 0.442 0.800 0.500 CB 1.515 21 residues pruned to eliminate duplicates Z: 15 13.080 2.126 0.086 0.624 0.929 0.500 CB 1.452 15 residues pruned to eliminate duplicates Z: 11 16.314 2.259 0.355 0.701 0.900 0.700 CB 1.559 11 residues pruned to eliminate duplicates Z: 13 14.056 2.185 0.066 0.764 0.917 0.667 CB 1.504 13 residues pruned to eliminate duplicates Z: 17 12.792 2.085 0.382 0.435 0.750 0.500 CB 1.583 17 residues pruned to eliminate duplicates Z: 18 12.127 2.004 0.251 0.468 0.882 0.412 CB 1.374 18 residues pruned to eliminate duplicates Z: 17 14.094 2.154 0.312 0.455 0.875 0.562 CB 1.491 17 residues pruned to eliminate duplicates Z: 16 12.600 2.125 0.504 0.453 0.800 0.600 CB 1.336 16 residues pruned to eliminate duplicates Z: 14 12.111 2.180 0.304 0.565 0.846 0.538 CB 1.311 14 residues pruned to eliminate duplicates Z: 16 10.235 2.114 0.359 0.401 0.733 0.400 CB 1.392 16 residues pruned to eliminate duplicates Z: 26 13.775 2.013 0.464 0.404 0.720 0.520 CB 1.436 26 residues pruned to eliminate duplicates Z: 10 2.794 1.783 1.035 0.056 0.333 0.111 CB 1.386 10 residues pruned to eliminate duplicates Z: 27 16.205 1.955 0.590 0.390 0.885 0.385 CB 1.299 27 residues pruned to eliminate duplicates Z: 12 5.711 1.730 0.420 0.289 0.727 0.364 CB 1.222 22 residues pruned to eliminate duplicates Z: 8 8.696 1.757 0.186 0.817 1.000 0.714 CA 1.198 8 residues pruned to eliminate duplicates Z: 30 15.881 2.068 0.415 0.375 0.759 0.310 CB 1.519 30 residues pruned to eliminate duplicates Z: 26 14.779 2.078 0.445 0.407 0.800 0.360 CB 1.357 28 residues pruned to eliminate duplicates Z: 8 8.744 1.770 0.497 0.551 0.857 0.714 CA 1.384 8 residues pruned to eliminate duplicates Z: 10 4.899 1.909 0.357 0.500 0.667 0.222 CB 0.946 11 residues pruned to eliminate duplicates Z: 7 6.177 1.500 0.511 0.470 1.000 0.500 O 1.147 7 residues pruned to eliminate duplicates Z: 13 7.958 2.019 0.255 0.277 0.917 0.250 CB 1.273 14 residues pruned to eliminate duplicates Z: 6 3.905 1.850 -0.227 0.377 1.000 0.200 CB 1.393 6 residues pruned to eliminate duplicates Z: 14 8.509 2.001 0.321 0.298 0.769 0.462 CB 1.455 14 residues pruned to eliminate duplicates Z: 13 6.231 1.987 0.051 0.280 0.833 0.167 CB 1.326 13 residues pruned to eliminate duplicates Z: 13 7.182 2.046 0.118 0.246 0.833 0.500 CB 1.457 13 residues pruned to eliminate duplicates Z: 22 12.139 1.982 0.474 0.412 0.714 0.429 CB 1.393 22 residues pruned to eliminate duplicates Z: 21 14.801 2.026 0.449 0.471 0.850 0.500 CB 1.367 21 residues pruned to eliminate duplicates Z: 19 16.814 1.984 0.528 0.454 0.889 0.333 CB 1.543 21 residues pruned to eliminate duplicates Z: 12 19.085 1.833 1.046 0.823 1.000 0.727 CB 1.160 12 residues pruned to eliminate duplicates Z: 20 13.763 2.008 0.421 0.517 0.842 0.421 CB 1.292 20 residues pruned to eliminate duplicates Z: 21 15.133 2.007 0.528 0.463 0.750 0.400 CB 1.529 18 residues pruned to eliminate duplicates Z: 11 15.843 1.863 0.796 0.843 0.900 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 22 15.564 1.999 0.374 0.512 0.952 0.524 CB 1.282 23 residues pruned to eliminate duplicates Z: 11 18.918 1.910 0.822 0.832 1.000 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 23 16.055 1.938 0.603 0.490 0.818 0.455 CB 1.360 23 residues pruned to eliminate duplicates Z: 25 15.929 1.962 0.452 0.495 0.875 0.417 CB 1.312 25 residues pruned to eliminate duplicates Z: 37 13.542 1.889 0.421 0.375 0.750 0.250 CB 1.282 37 residues pruned to eliminate duplicates Z: 29 13.294 1.928 0.366 0.435 0.786 0.321 CB 1.298 29 residues pruned to eliminate duplicates Z: 8 6.386 1.845 0.575 0.530 0.714 0.143 CB 1.129 5 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 15 D: 7 E: 14 F: 29 G: 13 H: 12 I: 31 J: 26 CC for partial structure against native data = 20.47 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.619, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.759, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.753, Connect. = 0.792 for dens.mod. cycle 5 = 0.300, Contrast = 0.746, Connect. = 0.793 for dens.mod. cycle 6 = 0.300, Contrast = 0.741, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.736, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.732, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1149 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 17.641 1.984 0.550 0.750 0.933 0.600 CB 1.270 B: 18 22.231 1.929 0.599 0.826 1.000 0.647 CB 1.318 16 residues pruned to eliminate duplicates C: 11 7.673 1.985 0.247 0.645 0.700 0.400 N 1.223 D: 11 11.041 2.150 0.314 0.743 0.900 0.800 CB 1.105 11 residues pruned to eliminate duplicates E: 12 6.672 2.026 -0.043 0.321 0.909 0.273 CB 1.391 F: 10 9.024 1.655 0.378 0.692 0.889 0.333 CB 1.246 G: 13 16.186 1.955 0.632 0.823 0.917 0.583 CB 1.208 H: 9 7.944 1.685 0.519 0.647 0.875 0.625 CB 1.093 I: 9 4.067 1.965 0.049 0.342 0.625 0.500 CB 1.325 9 residues pruned to eliminate duplicates J: 12 4.242 1.853 -0.013 0.362 0.727 0.364 CB 1.116 12 residues pruned to eliminate duplicates K: 21 15.286 2.054 0.534 0.427 0.850 0.500 CB 1.376 11 residues pruned to eliminate duplicates L: 12 9.959 1.975 0.374 0.368 0.818 0.364 CB 1.559 10 residues pruned to eliminate duplicates M: 9 11.742 1.778 0.580 0.734 0.875 0.625 CB 1.369 N: 11 6.465 1.520 0.462 0.644 0.800 0.500 O 1.005 O: 9 5.973 1.634 0.361 0.293 0.875 0.375 O 1.368 P: 7 6.060 1.641 0.339 0.438 0.833 0.500 N 1.441 Q: 7 8.650 2.017 0.518 0.809 0.833 0.500 CB 1.057 R: 8 4.523 1.844 -0.169 0.722 1.000 0.714 CB 0.913 S: 14 5.264 1.987 0.117 0.260 0.692 0.462 CB 1.251 14 residues pruned to eliminate duplicates T: 8 9.065 1.730 0.727 0.783 0.714 0.714 N 1.251 U: 9 6.866 1.579 0.694 0.574 0.750 0.375 CB 1.126 9 residues pruned to eliminate duplicates V: 10 6.937 1.756 0.576 0.412 0.778 0.556 CB 1.178 W: 6 2.968 1.340 0.051 0.851 1.000 0.800 N 0.698 X: 8 5.763 1.614 0.151 0.823 1.000 0.714 CB 0.886 Y: 18 6.381 1.844 0.223 0.214 0.765 0.353 CB 1.257 12 residues pruned to eliminate duplicates Z: 17 18.808 1.938 0.676 0.824 0.938 0.750 CB 1.166 17 residues pruned to eliminate duplicates Z: 8 9.692 1.913 0.664 0.813 0.857 0.571 CB 1.022 6 residues pruned to eliminate duplicates Z: 10 10.509 1.596 0.479 0.855 1.000 0.778 O 1.096 10 residues pruned to eliminate duplicates Z: 12 19.041 1.953 0.435 0.875 0.909 0.636 CB 1.639 18 residues pruned to eliminate duplicates Z: 7 4.496 1.773 0.132 0.799 0.833 0.667 CB 0.845 Z: 6 10.342 1.953 0.448 0.559 1.000 0.600 O 1.544 6 residues pruned to eliminate duplicates Z: 6 6.055 1.782 0.187 0.822 1.000 1.000 CB 0.968 6 residues pruned to eliminate duplicates Z: 8 11.519 1.738 0.557 0.520 1.000 0.429 O 1.577 Z: 9 10.450 1.863 0.708 0.829 0.750 0.500 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 5.955 1.727 0.619 0.723 1.000 0.857 CB 0.658 7 residues pruned to eliminate duplicates Z: 14 17.463 1.968 0.597 0.780 0.923 0.615 CB 1.304 14 residues pruned to eliminate duplicates Z: 15 16.385 1.831 0.527 0.799 0.929 0.714 CB 1.298 14 residues pruned to eliminate duplicates Z: 8 3.916 1.732 0.280 0.263 0.714 0.286 N 1.225 Z: 11 12.378 1.780 0.613 0.706 1.000 0.600 CB 1.130 11 residues pruned to eliminate duplicates 6 1.815 1.462 -0.080 0.312 0.800 0.600 CB 0.929 ? Z: 8 2.721 1.530 -0.060 0.658 1.000 0.429 CB 0.617 Z: 10 17.183 2.167 0.221 0.865 1.000 0.778 CB 1.586 10 residues pruned to eliminate duplicates Z: 6 13.929 2.028 0.727 0.689 1.000 0.600 CB 1.495 9 residues pruned to eliminate duplicates Z: 7 4.657 1.805 0.423 0.245 0.667 0.500 O 1.490 Z: 6 8.600 1.739 1.140 0.696 0.800 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 8 11.803 1.794 0.463 0.834 0.857 0.714 O 1.487 8 residues pruned to eliminate duplicates Z: 7 3.272 1.419 0.341 0.498 0.667 0.333 CB 1.055 Z: 11 10.006 1.826 0.710 0.629 0.800 0.500 CB 1.122 9 residues pruned to eliminate duplicates Z: 9 6.516 2.168 0.295 0.314 0.625 0.500 CB 1.613 9 residues pruned to eliminate duplicates Z: 9 10.132 1.764 0.602 0.746 0.875 0.500 CB 1.162 Z: 14 18.727 1.883 0.551 0.857 0.923 0.692 CB 1.419 15 residues pruned to eliminate duplicates Z: 15 21.840 1.982 0.867 0.833 0.929 0.643 CB 1.274 15 residues pruned to eliminate duplicates Z: 7 2.527 1.389 0.490 0.445 0.500 0.500 N 1.054 Z: 9 10.199 2.112 0.230 0.856 1.000 1.000 CB 1.024 Z: 7 5.007 1.877 0.058 0.781 0.833 0.667 CB 0.964 7 residues pruned to eliminate duplicates Z: 9 9.839 2.012 0.231 0.799 1.000 0.750 CB 1.081 9 residues pruned to eliminate duplicates 6 1.798 1.334 0.628 0.705 0.800 0.600 CB 0.384 ? Z: 9 2.753 1.538 1.011 0.754 0.875 0.750 CB 0.287 Z: 10 11.633 1.903 0.683 0.670 0.778 0.444 CB 1.331 10 residues pruned to eliminate duplicates Z: 8 7.030 2.108 -0.033 0.483 1.000 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 10 15.065 2.122 0.284 0.792 0.889 0.444 CB 1.605 10 residues pruned to eliminate duplicates Z: 11 17.906 2.077 0.264 0.853 1.000 0.800 CB 1.593 11 residues pruned to eliminate duplicates Z: 10 4.438 1.573 0.127 0.336 0.778 0.333 CB 1.283 6 1.241 1.439 0.006 0.454 0.600 0.600 N 0.670 ? Z: 9 12.035 1.800 0.795 0.776 0.875 0.625 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 2.310 1.860 -0.126 0.185 0.667 0.333 CB 1.270 Z: 9 8.022 1.861 0.532 0.602 0.750 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 7 6.208 1.854 -0.024 0.626 1.000 0.667 CB 1.244 Z: 10 4.244 1.741 0.192 0.495 0.778 0.444 CB 0.881 8 residues pruned to eliminate duplicates Z: 9 2.195 1.848 0.222 0.336 0.625 0.375 CB 0.658 7 residues pruned to eliminate duplicates Z: 7 3.010 1.548 0.060 0.329 0.833 0.500 N 1.084 6 0.791 1.701 0.218 0.645 0.600 0.600 CB 0.248 ? Z: 9 9.690 1.824 0.944 0.532 0.875 0.750 CB 1.070 17 residues pruned to eliminate duplicates Z: 13 11.204 1.906 0.508 0.773 0.750 0.417 CB 1.178 13 residues pruned to eliminate duplicates Z: 8 5.499 1.959 0.152 0.296 1.000 0.286 CB 1.156 8 residues pruned to eliminate duplicates Z: 10 4.936 1.677 0.249 0.696 0.667 0.333 CB 0.985 9 residues pruned to eliminate duplicates Z: 11 3.909 1.745 0.124 0.230 0.600 0.400 CB 1.437 Z: 7 5.047 2.016 0.177 0.790 0.667 0.333 CB 1.009 7 residues pruned to eliminate duplicates Z: 7 5.949 1.631 0.389 0.371 1.000 0.500 N 1.230 7 residues pruned to eliminate duplicates 8 1.876 1.332 0.002 0.212 0.857 0.429 CB 0.870 ? Z: 9 17.419 2.124 0.541 0.842 1.000 1.000 N 1.402 9 residues pruned to eliminate duplicates Z: 15 17.867 1.833 0.473 0.802 1.000 0.571 CB 1.358 14 residues pruned to eliminate duplicates Z: 9 3.043 1.459 0.372 0.257 0.750 0.250 CB 0.947 Z: 7 4.697 1.709 0.223 0.411 0.833 0.500 O 1.208 Z: 6 4.941 1.958 0.039 0.784 1.000 1.000 CB 0.847 Z: 9 8.976 1.820 0.720 0.778 1.000 0.500 CB 0.793 Z: 15 11.689 1.816 0.396 0.786 0.786 0.643 CB 1.219 15 residues pruned to eliminate duplicates Z: 10 17.796 2.191 0.269 0.867 1.000 0.667 N 1.561 10 residues pruned to eliminate duplicates Z: 7 7.502 1.667 0.548 0.565 0.833 0.500 N 1.337 7 residues pruned to eliminate duplicates Z: 9 4.871 1.821 0.192 0.750 0.875 0.750 CB 0.725 9 residues pruned to eliminate duplicates Z: 7 8.667 1.890 0.511 0.417 1.000 0.333 CB 1.350 Z: 6 5.376 1.893 0.846 0.883 1.000 1.000 CB 0.497 6 residues pruned to eliminate duplicates Z: 7 6.438 1.802 0.152 0.632 1.000 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 6 3.250 1.488 0.205 0.523 0.800 0.600 CB 0.990 Z: 7 3.181 1.507 0.197 0.346 0.667 0.333 O 1.276 7 residues pruned to eliminate duplicates Z: 10 4.207 1.737 0.343 0.410 0.778 0.667 CB 0.849 10 residues pruned to eliminate duplicates Z: 8 7.147 1.776 0.623 0.492 0.714 0.429 N 1.323 8 residues pruned to eliminate duplicates Z: 8 2.759 1.909 0.110 0.555 0.714 0.571 CB 0.653 8 residues pruned to eliminate duplicates Z: 7 4.354 1.869 0.524 0.102 0.667 0.500 O 1.554 7 residues pruned to eliminate duplicates Z: 9 3.633 1.692 0.057 0.272 0.875 0.250 CB 1.062 6 residues pruned to eliminate duplicates Z: 6 2.095 1.639 -0.254 0.251 0.800 0.200 CB 1.276 Z: 6 4.046 1.548 0.103 0.564 1.000 0.600 CB 0.996 Z: 7 3.692 1.496 0.220 0.677 0.667 0.667 N 1.052 7 residues pruned to eliminate duplicates Z: 9 9.408 2.015 0.070 0.821 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 6 4.038 1.439 0.309 0.474 0.800 0.600 C 1.230 8 1.869 1.491 -0.090 0.394 0.714 0.429 CB 0.816 ? Z: 13 11.948 1.954 0.447 0.655 0.917 0.500 CB 1.152 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.391 1.622 0.695 0.532 0.833 0.500 CB 0.758 7 residues pruned to eliminate duplicates Z: 6 3.248 1.519 0.686 0.385 0.800 0.200 CB 0.801 7 residues pruned to eliminate duplicates Z: 8 4.815 1.337 0.913 0.504 0.857 0.429 CB 0.826 6 residues pruned to eliminate duplicates Z: 6 5.531 1.443 0.558 0.738 1.000 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 10.134 1.622 0.995 0.607 1.000 0.429 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 6.351 1.603 0.214 0.465 1.000 0.143 CB 1.279 3 residues pruned to eliminate duplicates Z: 14 15.027 1.732 0.582 0.771 0.923 0.538 CB 1.297 11 residues pruned to eliminate duplicates Z: 9 9.996 1.491 0.475 0.758 1.000 0.250 O 1.278 9 residues pruned to eliminate duplicates Z: 6 5.785 1.403 0.686 0.628 1.000 0.600 O 0.970 6 residues pruned to eliminate duplicates Z: 12 15.848 1.876 0.600 0.691 0.909 0.727 CB 1.470 12 residues pruned to eliminate duplicates Z: 10 14.348 1.784 0.481 0.820 1.000 0.889 CB 1.371 11 residues pruned to eliminate duplicates Z: 11 15.063 1.755 0.496 0.786 1.000 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 10 14.660 2.018 0.748 0.565 1.000 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 12.032 1.981 0.417 0.583 1.000 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 10 10.256 1.974 0.431 0.576 0.889 0.778 CB 1.266 10 residues pruned to eliminate duplicates Z: 10 12.034 2.008 0.451 0.648 0.889 0.556 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 14.334 2.057 0.668 0.642 1.000 0.667 CB 1.494 7 residues pruned to eliminate duplicates Z: 11 12.673 2.008 0.477 0.509 0.900 0.500 CB 1.487 11 residues pruned to eliminate duplicates Z: 9 12.834 2.033 0.516 0.680 1.000 0.750 CB 1.248 9 residues pruned to eliminate duplicates Z: 7 5.441 1.806 0.710 0.392 0.667 0.167 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 16.036 1.932 0.640 0.828 1.000 0.667 N 1.556 8 residues pruned to eliminate duplicates Z: 7 13.735 1.913 0.724 0.807 0.833 0.667 N 1.562 7 residues pruned to eliminate duplicates Z: 8 12.932 1.850 0.724 0.739 0.857 0.714 N 1.443 7 residues pruned to eliminate duplicates Z: 8 13.035 1.849 0.631 0.843 0.857 0.571 N 1.419 8 residues pruned to eliminate duplicates Z: 15 16.633 1.838 0.459 0.825 1.000 0.643 CB 1.251 15 residues pruned to eliminate duplicates Z: 15 18.603 1.823 0.639 0.829 0.929 0.786 CB 1.349 15 residues pruned to eliminate duplicates Z: 13 19.248 1.945 0.615 0.861 1.000 0.917 CB 1.300 14 residues pruned to eliminate duplicates Z: 11 17.203 1.852 0.469 0.797 1.000 0.600 CB 1.542 11 residues pruned to eliminate duplicates Z: 15 17.544 1.805 0.665 0.839 1.000 0.643 CB 1.165 15 residues pruned to eliminate duplicates Z: 14 9.536 1.814 0.652 0.448 0.769 0.308 CB 1.210 14 residues pruned to eliminate duplicates Z: 12 8.731 1.905 0.417 0.467 0.909 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 17 13.552 1.833 0.636 0.599 0.875 0.562 CB 1.175 17 residues pruned to eliminate duplicates Z: 11 14.732 1.890 0.699 0.826 0.900 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 10 15.081 1.922 0.700 0.893 1.000 0.889 CB 1.104 10 residues pruned to eliminate duplicates Z: 14 16.530 1.882 0.689 0.831 0.923 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 13 14.330 1.947 0.586 0.850 0.833 0.667 CB 1.191 13 residues pruned to eliminate duplicates Z: 6 5.145 1.741 0.470 0.290 0.800 0.200 N 1.423 4 residues pruned to eliminate duplicates Z: 14 13.088 1.940 0.739 0.601 0.769 0.462 CB 1.271 14 residues pruned to eliminate duplicates Z: 14 13.255 1.901 0.581 0.435 0.923 0.231 CB 1.416 23 residues pruned to eliminate duplicates Z: 16 17.846 2.001 0.550 0.771 0.867 0.733 CB 1.349 16 residues pruned to eliminate duplicates Z: 14 9.931 1.978 0.554 0.391 0.769 0.462 CB 1.308 14 residues pruned to eliminate duplicates Z: 17 12.224 2.002 0.411 0.479 0.875 0.438 CB 1.263 17 residues pruned to eliminate duplicates Z: 14 12.639 1.956 0.513 0.517 0.923 0.385 CB 1.261 13 residues pruned to eliminate duplicates Z: 14 19.740 2.026 0.624 0.830 0.846 0.692 CB 1.479 14 residues pruned to eliminate duplicates Z: 11 14.334 2.070 0.466 0.645 0.900 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 11 11.940 2.047 0.262 0.659 0.900 0.700 N 1.400 11 residues pruned to eliminate duplicates Z: 12 13.482 2.007 0.608 0.533 0.818 0.636 CB 1.491 12 residues pruned to eliminate duplicates Z: 21 12.488 1.928 0.185 0.538 0.850 0.500 CB 1.386 21 residues pruned to eliminate duplicates Z: 10 8.698 1.873 0.420 0.610 0.889 0.556 CB 1.105 10 residues pruned to eliminate duplicates Z: 13 5.479 1.850 0.341 0.436 0.583 0.250 CB 1.168 13 residues pruned to eliminate duplicates Z: 18 6.552 1.865 0.170 0.352 0.824 0.412 CB 1.038 18 residues pruned to eliminate duplicates Z: 21 8.412 1.953 0.327 0.279 0.800 0.350 CB 1.164 13 residues pruned to eliminate duplicates Z: 10 7.769 1.628 0.543 0.613 0.889 0.444 CB 1.042 10 residues pruned to eliminate duplicates Z: 20 11.016 1.784 0.535 0.439 0.789 0.368 CB 1.244 21 residues pruned to eliminate duplicates Z: 14 9.649 1.825 0.533 0.588 0.923 0.462 CB 0.952 14 residues pruned to eliminate duplicates Z: 6 3.204 1.733 -0.070 0.274 0.800 0.200 CB 1.437 6 residues pruned to eliminate duplicates Z: 12 4.636 1.776 0.278 0.255 0.818 0.455 CB 0.997 12 residues pruned to eliminate duplicates Z: 10 3.651 1.841 0.030 0.165 0.778 0.222 CB 1.242 10 residues pruned to eliminate duplicates Z: 12 3.144 1.701 0.159 0.129 0.727 0.182 CB 1.051 12 residues pruned to eliminate duplicates Z: 17 4.749 1.827 0.316 0.132 0.750 0.375 CB 1.042 16 residues pruned to eliminate duplicates Z: 8 9.487 1.995 0.618 0.866 0.714 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 7 6.884 1.983 0.438 0.776 0.833 0.667 CB 0.927 7 residues pruned to eliminate duplicates Z: 11 10.746 1.996 0.438 0.476 0.800 0.400 CB 1.517 7 residues pruned to eliminate duplicates Z: 7 7.330 1.974 0.664 0.814 0.833 0.833 CB 0.832 17 residues pruned to eliminate duplicates Z: 13 9.084 1.821 0.458 0.534 0.833 0.500 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 4.674 1.642 0.057 0.539 1.000 0.667 N 1.058 7 residues pruned to eliminate duplicates Z: 10 13.252 1.887 0.637 0.849 1.000 0.889 CB 1.060 9 residues pruned to eliminate duplicates Z: 11 10.172 1.965 0.573 0.653 0.800 0.600 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 13.468 2.051 0.633 0.793 1.000 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 7 8.889 1.927 0.108 0.737 1.000 0.500 CB 1.374 7 residues pruned to eliminate duplicates Z: 9 10.872 1.945 0.469 0.685 0.875 0.500 CB 1.298 8 residues pruned to eliminate duplicates Z: 9 12.086 2.021 0.858 0.802 1.000 0.750 CB 0.874 9 residues pruned to eliminate duplicates Z: 6 9.519 2.117 0.935 0.594 0.800 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 10 7.182 1.767 0.544 0.563 1.000 0.556 CB 0.826 7 residues pruned to eliminate duplicates Z: 6 5.151 1.662 0.471 0.309 0.800 0.400 CB 1.457 Z: 13 17.904 2.050 0.458 0.785 1.000 0.750 CB 1.346 13 residues pruned to eliminate duplicates Z: 21 11.445 2.065 0.302 0.444 0.700 0.400 CB 1.440 26 residues pruned to eliminate duplicates Z: 10 17.004 2.244 0.375 0.799 0.889 0.889 CB 1.591 10 residues pruned to eliminate duplicates Z: 21 12.395 2.081 0.344 0.489 0.800 0.500 CB 1.253 21 residues pruned to eliminate duplicates Z: 15 13.773 2.081 0.469 0.562 0.714 0.571 CB 1.588 15 residues pruned to eliminate duplicates Z: 11 17.858 2.228 0.318 0.796 1.000 0.400 CB 1.484 11 residues pruned to eliminate duplicates Z: 19 11.645 2.109 0.301 0.474 0.778 0.500 CB 1.321 19 residues pruned to eliminate duplicates Z: 17 14.145 2.054 0.552 0.495 0.812 0.562 CB 1.372 17 residues pruned to eliminate duplicates Z: 13 12.091 2.121 0.474 0.590 0.833 0.583 CB 1.229 13 residues pruned to eliminate duplicates Z: 21 13.561 2.086 0.417 0.492 0.750 0.450 CB 1.379 21 residues pruned to eliminate duplicates Z: 17 12.136 2.126 0.395 0.437 0.812 0.438 CB 1.344 17 residues pruned to eliminate duplicates Z: 21 12.140 2.058 0.397 0.363 0.750 0.500 CB 1.459 21 residues pruned to eliminate duplicates Z: 21 10.220 2.031 0.395 0.401 0.700 0.500 CB 1.280 21 residues pruned to eliminate duplicates Z: 16 9.270 2.085 0.548 0.377 0.733 0.400 CB 1.154 16 residues pruned to eliminate duplicates Z: 17 11.439 2.162 0.449 0.422 0.812 0.688 CB 1.218 17 residues pruned to eliminate duplicates Z: 23 13.550 1.997 0.376 0.418 0.818 0.409 CB 1.399 23 residues pruned to eliminate duplicates Z: 13 10.037 1.932 0.563 0.356 0.917 0.583 CB 1.222 8 residues pruned to eliminate duplicates Z: 6 11.067 2.159 0.208 0.780 1.000 0.400 CB 1.483 11 residues pruned to eliminate duplicates Z: 6 9.253 1.885 0.613 0.794 0.800 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 24 18.731 2.099 0.595 0.505 0.913 0.739 CB 1.272 20 residues pruned to eliminate duplicates Z: 8 8.533 1.929 0.405 0.494 0.857 0.286 CB 1.397 8 residues pruned to eliminate duplicates Z: 10 6.118 2.008 0.308 0.445 0.667 0.222 CB 1.233 10 residues pruned to eliminate duplicates Z: 10 6.199 1.985 0.337 0.419 0.778 0.333 CB 1.089 10 residues pruned to eliminate duplicates Z: 9 4.997 1.997 0.443 0.455 0.625 0.250 CB 1.027 9 residues pruned to eliminate duplicates Z: 13 5.364 1.961 -0.105 0.309 0.833 0.333 CB 1.309 20 residues pruned to eliminate duplicates Z: 6 5.721 1.687 0.274 0.465 1.000 0.600 O 1.233 6 residues pruned to eliminate duplicates Z: 12 5.459 1.990 -0.063 0.297 0.818 0.364 CB 1.354 12 residues pruned to eliminate duplicates Z: 7 3.838 2.071 0.107 0.264 0.667 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 3.499 2.092 0.065 0.386 0.500 0.333 CB 1.446 7 residues pruned to eliminate duplicates Z: 10 5.761 2.081 -0.141 0.404 0.778 0.222 CB 1.527 10 residues pruned to eliminate duplicates Z: 8 3.910 2.052 -0.072 0.295 0.714 0.571 CB 1.366 8 residues pruned to eliminate duplicates Z: 15 5.707 2.016 0.049 0.211 0.714 0.429 CB 1.421 22 residues pruned to eliminate duplicates Z: 10 12.409 1.874 0.657 0.805 0.889 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 21 11.066 1.915 0.286 0.479 0.750 0.500 CB 1.368 21 residues pruned to eliminate duplicates Z: 12 11.061 1.749 0.477 0.765 0.818 0.455 CB 1.248 12 residues pruned to eliminate duplicates Z: 10 10.237 1.879 0.509 0.782 0.889 0.333 CB 1.056 10 residues pruned to eliminate duplicates Z: 9 10.262 1.965 0.623 0.781 0.875 0.375 CB 1.015 9 residues pruned to eliminate duplicates Z: 21 14.075 1.955 0.376 0.549 0.900 0.400 CB 1.240 21 residues pruned to eliminate duplicates Z: 25 11.067 1.893 0.250 0.463 0.875 0.333 CB 1.132 25 residues pruned to eliminate duplicates Z: 13 10.912 1.851 0.701 0.695 0.750 0.500 CB 1.116 13 residues pruned to eliminate duplicates Z: 11 13.728 1.927 0.743 0.753 0.800 0.600 CB 1.289 10 residues pruned to eliminate duplicates Z: 9 13.401 1.946 1.139 0.876 0.875 0.375 CB 0.945 9 residues pruned to eliminate duplicates Z: 18 12.803 1.805 0.743 0.618 0.824 0.412 CB 1.072 21 residues pruned to eliminate duplicates Z: 13 9.112 1.788 0.973 0.672 0.750 0.333 CB 0.848 13 residues pruned to eliminate duplicates Z: 14 14.918 1.856 0.889 0.711 0.923 0.385 CB 1.055 18 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 13 D: 8 E: 14 F: 29 G: 12 H: 13 I: 28 J: 26 CC for partial structure against native data = 21.12 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.616, Connect. = 0.751 for dens.mod. cycle 1 = 0.300, Contrast = 0.701, Connect. = 0.766 for dens.mod. cycle 2 = 0.300, Contrast = 0.768, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.755, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.794 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.737, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.733, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1142 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 268 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 19.006 1.853 0.557 0.766 0.900 0.750 CB 1.293 B: 10 12.002 2.040 0.743 0.734 0.667 0.444 CB 1.368 10 residues pruned to eliminate duplicates C: 8 6.343 1.818 0.419 0.848 1.000 0.714 CB 0.690 D: 6 4.653 1.989 -0.004 0.860 1.000 0.800 CB 0.772 E: 14 25.182 2.081 0.662 0.869 1.000 0.692 CB 1.475 16 residues pruned to eliminate duplicates F: 16 16.799 2.067 0.668 0.808 0.800 0.667 CB 1.203 16 residues pruned to eliminate duplicates G: 9 5.226 2.034 0.088 0.290 0.875 0.375 CB 1.208 H: 9 6.152 1.713 0.242 0.826 0.750 0.625 CB 1.028 I: 6 3.275 1.723 0.442 0.706 1.000 0.800 CB 0.489 J: 9 15.063 1.912 0.569 0.829 0.875 0.625 CB 1.527 K: 12 15.603 2.029 0.296 0.772 1.000 0.818 CB 1.407 L: 14 12.593 1.826 0.311 0.830 0.846 0.615 CB 1.297 M: 7 8.446 1.869 0.117 0.780 1.000 0.833 CB 1.291 8 residues pruned to eliminate duplicates N: 7 2.870 1.958 -0.049 0.337 0.833 0.333 CB 0.902 O: 7 7.540 1.828 0.006 0.845 1.000 0.833 CA 1.245 P: 16 18.140 1.958 0.809 0.713 0.933 0.400 CB 1.168 16 residues pruned to eliminate duplicates Q: 7 7.024 2.066 0.254 0.459 0.667 0.500 N 1.732 R: 7 6.231 1.956 0.103 0.776 0.833 0.500 CB 1.108 S: 8 4.720 1.748 0.191 0.406 0.714 0.429 CB 1.324 T: 6 2.125 1.398 0.245 0.355 0.600 0.400 N 1.064 U: 12 16.201 2.006 0.247 0.744 1.000 0.818 CB 1.569 12 residues pruned to eliminate duplicates V: 10 5.506 1.771 0.353 0.308 0.778 0.556 CB 1.219 6 residues pruned to eliminate duplicates W: 12 9.269 1.676 0.250 0.880 1.000 0.909 CB 0.966 X: 10 10.401 1.755 0.351 0.874 1.000 0.889 CB 1.064 11 residues pruned to eliminate duplicates Y: 7 3.472 1.561 0.105 0.355 1.000 0.500 CB 0.960 Z: 10 15.052 2.103 0.416 0.814 1.000 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 8 8.939 1.784 0.579 0.756 0.714 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 11 10.829 1.429 0.866 0.710 0.900 0.700 N 1.179 Z: 7 18.008 2.052 0.618 0.796 1.000 0.667 CB 1.708 7 residues pruned to eliminate duplicates Z: 10 10.616 1.749 0.426 0.777 0.889 0.778 N 1.251 10 residues pruned to eliminate duplicates Z: 10 10.745 1.982 0.426 0.517 0.889 0.444 CB 1.402 8 residues pruned to eliminate duplicates Z: 6 10.483 1.754 0.807 0.741 1.000 0.600 CB 1.192 6 residues pruned to eliminate duplicates Z: 7 6.091 1.879 0.010 0.547 0.833 0.500 CB 1.502 Z: 11 14.757 2.089 0.067 0.829 1.000 1.000 CB 1.574 12 residues pruned to eliminate duplicates Z: 8 3.249 1.806 0.090 0.287 0.571 0.571 CB 1.387 Z: 6 5.922 1.824 0.236 0.415 1.000 0.600 N 1.283 Z: 17 18.179 1.953 0.455 0.825 0.938 0.750 CB 1.288 20 residues pruned to eliminate duplicates Z: 18 21.833 1.985 0.835 0.801 0.882 0.647 CB 1.266 17 residues pruned to eliminate duplicates Z: 11 11.030 2.009 0.440 0.761 1.000 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 6 11.958 2.025 0.458 0.862 1.000 1.000 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 7.165 1.697 0.279 0.816 1.000 0.429 CB 0.948 Z: 6 2.948 1.540 0.394 0.298 0.600 0.400 CB 1.283 Z: 9 8.636 1.784 0.422 0.843 0.875 0.750 CB 1.024 8 residues pruned to eliminate duplicates Z: 8 4.995 1.585 0.628 0.209 0.857 0.286 N 1.204 Z: 9 7.598 1.648 0.623 0.736 0.875 0.625 CB 0.928 9 residues pruned to eliminate duplicates Z: 6 5.139 1.928 0.052 0.813 1.000 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 7 7.348 2.050 0.619 0.438 0.833 0.333 CB 1.156 Z: 6 5.768 1.787 -0.068 0.585 1.000 0.600 CB 1.427 Z: 7 3.465 1.670 0.448 0.364 0.833 0.333 CB 0.813 Z: 14 9.263 1.778 0.421 0.773 0.692 0.462 CB 1.154 14 residues pruned to eliminate duplicates Z: 7 2.231 1.451 0.724 0.339 0.667 0.500 CB 0.651 Z: 6 2.919 1.450 0.215 0.677 0.600 0.600 O 1.049 Z: 11 17.128 2.097 0.387 0.804 0.900 0.900 CB 1.588 11 residues pruned to eliminate duplicates Z: 8 4.588 1.851 0.387 0.210 0.714 0.429 CB 1.332 8 residues pruned to eliminate duplicates Z: 7 3.671 1.449 0.559 0.305 0.667 0.500 O 1.237 Z: 7 10.511 1.928 0.214 0.758 1.000 1.000 CA 1.457 7 residues pruned to eliminate duplicates Z: 13 12.784 1.791 0.477 0.794 0.917 0.833 CB 1.177 14 residues pruned to eliminate duplicates Z: 6 2.155 1.615 0.060 0.426 0.600 0.400 CB 1.013 Z: 6 6.376 1.884 0.459 0.693 0.600 0.600 CB 1.449 Z: 13 12.511 1.750 0.743 0.676 0.917 0.500 CB 1.098 13 residues pruned to eliminate duplicates Z: 8 4.169 1.698 0.293 0.414 0.714 0.286 CB 1.099 Z: 13 17.293 1.886 0.594 0.803 0.917 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 14 19.014 2.104 0.619 0.808 0.923 0.462 CB 1.282 14 residues pruned to eliminate duplicates Z: 8 9.030 1.972 0.069 0.842 1.000 0.857 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 4.859 1.663 0.256 0.418 0.714 0.286 CB 1.342 Z: 7 5.999 1.755 0.035 0.448 1.000 0.667 N 1.423 8 residues pruned to eliminate duplicates Z: 8 7.485 1.690 0.812 0.668 0.714 0.429 CB 1.108 Z: 6 2.300 1.530 0.410 0.512 0.600 0.200 CB 0.785 6 residues pruned to eliminate duplicates Z: 7 2.301 1.349 0.264 0.271 0.833 0.667 O 0.858 Z: 7 3.406 1.800 0.621 0.371 0.500 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 4.590 1.493 0.541 0.726 0.600 0.200 CB 1.212 Z: 7 4.527 1.656 0.234 0.765 1.000 0.667 CB 0.715 7 residues pruned to eliminate duplicates Z: 10 6.237 1.643 0.901 0.754 0.889 0.444 CB 0.597 10 residues pruned to eliminate duplicates Z: 11 15.139 1.737 0.464 0.812 1.000 0.900 O 1.435 10 residues pruned to eliminate duplicates Z: 8 6.485 2.050 0.269 0.500 0.714 0.571 CB 1.319 9 residues pruned to eliminate duplicates Z: 7 4.535 1.806 0.326 0.414 0.667 0.667 CB 1.270 7 1.997 1.417 0.426 0.212 0.833 0.667 CB 0.680 ? Z: 6 3.726 1.651 0.330 0.423 1.000 0.400 N 0.822 Z: 7 3.582 1.747 0.148 0.400 0.667 0.500 CB 1.214 Z: 10 3.985 1.583 0.231 0.329 0.778 0.444 CB 1.058 Z: 8 3.551 1.340 0.217 0.542 0.857 0.571 C 0.921 Z: 6 7.360 1.972 0.171 0.665 1.000 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 5.144 1.463 0.041 0.836 1.000 0.800 C 1.130 Z: 8 8.075 1.736 0.585 0.423 0.857 0.429 O 1.402 9 residues pruned to eliminate duplicates Z: 11 2.980 1.494 0.167 0.250 0.800 0.400 CB 0.901 11 residues pruned to eliminate duplicates Z: 11 8.380 1.768 0.506 0.487 0.900 0.700 CB 1.120 11 residues pruned to eliminate duplicates Z: 6 2.050 1.777 0.299 0.370 0.600 0.400 CB 0.761 Z: 14 5.815 1.802 0.441 0.272 0.692 0.538 CB 1.162 14 residues pruned to eliminate duplicates Z: 9 13.410 1.909 0.430 0.830 1.000 1.000 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 3.099 1.648 0.429 0.262 0.571 0.143 CB 1.143 Z: 12 5.655 1.861 0.124 0.358 0.636 0.273 CB 1.494 8 residues pruned to eliminate duplicates Z: 8 8.033 1.699 0.707 0.801 1.000 0.857 CB 0.805 7 residues pruned to eliminate duplicates Z: 15 9.771 1.611 0.625 0.636 0.786 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 7 9.294 1.735 0.758 0.856 0.833 0.667 N 1.101 6 residues pruned to eliminate duplicates Z: 10 7.056 1.910 0.033 0.764 1.000 0.667 CB 0.943 9 residues pruned to eliminate duplicates Z: 10 8.396 1.683 0.459 0.738 0.778 0.556 CB 1.184 9 residues pruned to eliminate duplicates Z: 8 10.706 1.859 0.619 0.465 0.857 0.429 CB 1.625 8 residues pruned to eliminate duplicates Z: 6 8.070 1.797 0.809 0.827 1.000 0.800 CB 0.836 Z: 8 9.863 1.578 0.586 0.802 1.000 0.571 O 1.144 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.452 1.892 0.500 0.366 0.800 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 8 9.225 1.629 0.761 0.790 1.000 0.857 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 8.461 1.687 0.739 0.710 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 4.213 1.566 0.232 0.611 1.000 0.400 CB 0.879 6 residues pruned to eliminate duplicates Z: 7 6.483 1.635 0.729 0.626 0.833 0.500 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 5.490 1.599 0.779 0.668 1.000 0.600 CB 0.739 6 residues pruned to eliminate duplicates Z: 10 5.805 1.415 0.929 0.622 0.889 0.444 CB 0.711 10 residues pruned to eliminate duplicates Z: 9 5.476 1.698 0.222 0.429 0.750 0.125 CB 1.339 Z: 12 13.757 1.731 0.367 0.772 1.000 0.636 CB 1.379 10 residues pruned to eliminate duplicates Z: 11 7.215 1.596 0.375 0.740 0.900 0.500 CB 0.931 11 residues pruned to eliminate duplicates Z: 10 2.942 1.742 0.072 0.278 0.667 0.111 CB 1.012 10 residues pruned to eliminate duplicates Z: 7 9.248 1.671 0.666 0.654 0.833 0.167 N 1.410 Z: 9 11.692 1.763 0.620 0.754 0.750 0.500 N 1.539 18 residues pruned to eliminate duplicates Z: 7 4.266 1.591 0.596 0.531 0.500 0.000 CB 1.330 7 residues pruned to eliminate duplicates Z: 8 14.229 2.158 0.266 0.776 0.857 0.571 CB 1.800 8 residues pruned to eliminate duplicates Z: 11 11.367 1.983 0.496 0.505 0.800 0.400 CB 1.507 11 residues pruned to eliminate duplicates Z: 15 10.857 1.987 0.413 0.511 0.786 0.643 CB 1.301 24 residues pruned to eliminate duplicates Z: 18 11.618 1.805 0.642 0.420 0.882 0.529 CB 1.171 9 residues pruned to eliminate duplicates Z: 8 14.894 1.853 0.596 0.871 1.000 0.714 CB 1.389 7 residues pruned to eliminate duplicates Z: 7 11.808 1.891 0.404 0.715 1.000 0.333 CB 1.494 7 residues pruned to eliminate duplicates Z: 8 9.436 1.933 0.407 0.531 0.857 0.714 CB 1.483 8 residues pruned to eliminate duplicates Z: 8 8.790 1.777 0.582 0.553 0.857 0.571 CB 1.309 14 residues pruned to eliminate duplicates Z: 8 7.062 1.776 0.575 0.530 0.857 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 10.695 1.930 0.429 0.763 0.833 0.667 CB 1.504 7 residues pruned to eliminate duplicates Z: 13 10.471 1.744 0.466 0.560 0.917 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 14 17.348 1.752 0.495 0.874 1.000 0.769 CB 1.336 14 residues pruned to eliminate duplicates Z: 11 13.183 1.791 0.569 0.631 1.000 0.600 N 1.312 11 residues pruned to eliminate duplicates Z: 10 12.629 1.888 0.373 0.614 1.000 0.889 CB 1.457 11 residues pruned to eliminate duplicates Z: 14 13.548 1.768 0.490 0.786 0.846 0.692 CB 1.311 15 residues pruned to eliminate duplicates Z: 14 17.466 1.799 0.430 0.851 1.000 0.846 CB 1.395 13 residues pruned to eliminate duplicates Z: 14 15.383 1.798 0.521 0.802 0.923 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 13 9.577 1.789 0.441 0.716 0.833 0.667 CB 1.058 13 residues pruned to eliminate duplicates Z: 13 9.707 1.773 0.544 0.649 0.833 0.583 CB 1.069 13 residues pruned to eliminate duplicates Z: 14 18.144 1.810 0.637 0.800 1.000 0.615 CB 1.306 14 residues pruned to eliminate duplicates Z: 11 15.048 1.911 0.725 0.774 0.900 0.500 CB 1.260 11 residues pruned to eliminate duplicates 8 1.519 1.874 0.266 0.138 0.429 0.143 CB 0.885 ? Z: 13 11.714 1.850 0.397 0.591 0.917 0.417 CB 1.309 8 residues pruned to eliminate duplicates Z: 18 21.146 1.942 0.909 0.845 0.882 0.529 CB 1.166 18 residues pruned to eliminate duplicates Z: 25 11.939 1.954 0.217 0.472 0.792 0.333 CB 1.331 27 residues pruned to eliminate duplicates Z: 8 22.547 2.190 0.954 0.869 1.000 0.714 CB 1.455 8 residues pruned to eliminate duplicates Z: 12 14.130 2.091 0.306 0.577 1.000 0.636 CB 1.449 12 residues pruned to eliminate duplicates Z: 8 18.284 2.207 0.664 0.711 1.000 0.571 CB 1.554 8 residues pruned to eliminate duplicates Z: 12 12.556 2.093 0.357 0.602 0.818 0.273 CB 1.478 12 residues pruned to eliminate duplicates Z: 10 8.322 2.028 0.388 0.480 0.667 0.556 CB 1.508 10 residues pruned to eliminate duplicates Z: 10 15.441 1.989 0.738 0.683 0.778 0.556 CB 1.618 10 residues pruned to eliminate duplicates Z: 23 20.906 2.043 0.513 0.613 0.909 0.500 CB 1.425 23 residues pruned to eliminate duplicates Z: 23 15.118 1.933 0.529 0.553 0.773 0.500 CB 1.340 23 residues pruned to eliminate duplicates Z: 21 21.157 1.998 0.601 0.662 0.850 0.600 CB 1.498 16 residues pruned to eliminate duplicates Z: 18 20.811 1.981 0.656 0.760 0.882 0.529 CB 1.384 18 residues pruned to eliminate duplicates Z: 20 12.606 1.996 0.424 0.511 0.737 0.421 CB 1.366 20 residues pruned to eliminate duplicates Z: 19 10.306 1.928 0.471 0.423 0.667 0.389 CB 1.393 19 residues pruned to eliminate duplicates Z: 19 21.969 2.052 0.816 0.611 0.889 0.556 CB 1.408 19 residues pruned to eliminate duplicates Z: 18 13.393 1.953 0.528 0.526 0.706 0.529 CB 1.502 18 residues pruned to eliminate duplicates Z: 12 9.053 1.946 0.663 0.422 0.727 0.455 CB 1.258 12 residues pruned to eliminate duplicates Z: 9 7.051 1.866 0.203 0.548 0.750 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 18 9.650 1.863 0.550 0.363 0.706 0.294 CB 1.330 18 residues pruned to eliminate duplicates Z: 18 7.699 1.802 0.223 0.351 0.824 0.471 CB 1.209 15 residues pruned to eliminate duplicates Z: 8 4.200 1.792 0.069 0.419 0.714 0.286 CB 1.263 8 residues pruned to eliminate duplicates Z: 15 7.352 1.929 0.338 0.291 0.786 0.500 CB 1.225 15 residues pruned to eliminate duplicates Z: 12 3.541 1.680 0.182 0.118 0.818 0.364 CB 1.063 12 residues pruned to eliminate duplicates Z: 8 10.890 1.880 0.444 0.854 1.000 0.714 CB 1.120 6 residues pruned to eliminate duplicates Z: 7 9.700 1.916 0.240 0.813 1.000 0.833 CB 1.270 7 residues pruned to eliminate duplicates Z: 8 7.047 1.939 0.606 0.518 0.857 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 11 12.448 1.994 0.442 0.624 0.900 0.700 CB 1.353 15 residues pruned to eliminate duplicates Z: 6 7.522 2.106 0.462 0.703 0.800 0.200 CB 1.135 6 residues pruned to eliminate duplicates Z: 10 5.744 1.795 0.239 0.397 0.778 0.333 N 1.234 10 residues pruned to eliminate duplicates Z: 11 11.006 2.024 0.238 0.541 0.900 0.500 CB 1.482 11 residues pruned to eliminate duplicates Z: 11 9.342 1.972 0.368 0.448 0.900 0.500 CB 1.284 11 residues pruned to eliminate duplicates Z: 8 4.399 1.690 0.172 0.414 0.857 0.429 CB 1.072 8 residues pruned to eliminate duplicates Z: 9 7.835 1.879 0.087 0.832 1.000 0.875 CB 1.017 8 residues pruned to eliminate duplicates Z: 12 9.054 1.845 0.403 0.679 0.909 0.455 CB 0.984 12 residues pruned to eliminate duplicates Z: 7 5.740 1.830 0.237 0.838 1.000 0.833 CB 0.774 7 residues pruned to eliminate duplicates Z: 11 10.645 1.921 0.411 0.737 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 8 9.088 2.014 0.582 0.690 1.000 0.286 CB 0.906 7 residues pruned to eliminate duplicates Z: 6 6.355 1.845 0.654 0.702 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 8 5.622 2.030 0.540 0.706 0.714 0.714 CB 0.789 8 residues pruned to eliminate duplicates Z: 6 6.203 2.032 0.759 0.829 1.000 0.800 CB 0.584 7 residues pruned to eliminate duplicates Z: 8 9.457 1.860 0.663 0.825 1.000 0.571 CB 0.872 7 residues pruned to eliminate duplicates Z: 9 6.928 1.899 0.530 0.796 1.000 0.625 CB 0.651 9 residues pruned to eliminate duplicates Z: 7 4.805 1.767 0.037 0.325 0.833 0.333 CB 1.557 7 residues pruned to eliminate duplicates Z: 6 2.396 1.160 0.395 0.461 1.000 0.600 O 0.689 6 residues pruned to eliminate duplicates Z: 21 9.201 2.042 0.209 0.321 0.750 0.350 CB 1.354 21 residues pruned to eliminate duplicates Z: 15 12.503 2.035 0.528 0.482 0.786 0.286 CB 1.393 23 residues pruned to eliminate duplicates Z: 16 13.186 2.096 0.310 0.587 0.800 0.600 CB 1.425 12 residues pruned to eliminate duplicates Z: 11 13.723 2.131 0.566 0.714 0.900 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 18 12.922 2.018 0.342 0.480 0.824 0.588 N 1.434 18 residues pruned to eliminate duplicates Z: 25 13.266 1.961 0.476 0.339 0.792 0.417 N 1.409 25 residues pruned to eliminate duplicates Z: 14 12.416 2.102 0.605 0.542 0.846 0.692 CB 1.158 14 residues pruned to eliminate duplicates Z: 28 13.546 2.041 0.492 0.392 0.667 0.407 CB 1.440 26 residues pruned to eliminate duplicates Z: 9 17.011 2.050 0.625 0.742 1.000 0.875 CB 1.453 9 residues pruned to eliminate duplicates Z: 24 12.624 1.901 0.497 0.355 0.739 0.478 CB 1.464 23 residues pruned to eliminate duplicates Z: 10 11.149 2.150 0.411 0.652 0.778 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 27 12.901 1.868 0.570 0.304 0.808 0.462 CB 1.328 27 residues pruned to eliminate duplicates Z: 10 8.021 1.888 0.483 0.566 0.778 0.667 CB 1.152 10 residues pruned to eliminate duplicates Z: 28 18.157 2.018 0.626 0.422 0.815 0.444 CB 1.417 27 residues pruned to eliminate duplicates Z: 6 7.268 1.903 0.200 0.576 0.800 0.400 CB 1.653 6 residues pruned to eliminate duplicates Z: 11 8.089 2.063 0.335 0.359 0.700 0.500 CB 1.545 11 residues pruned to eliminate duplicates Z: 9 8.396 2.025 0.198 0.397 0.875 0.625 N 1.559 9 residues pruned to eliminate duplicates Z: 29 12.564 1.978 0.422 0.353 0.714 0.357 CB 1.386 29 residues pruned to eliminate duplicates Z: 28 16.845 2.062 0.489 0.393 0.815 0.556 CB 1.452 28 residues pruned to eliminate duplicates Z: 7 4.415 2.056 0.445 0.430 0.500 0.500 N 1.305 7 residues pruned to eliminate duplicates Z: 15 6.578 1.875 0.011 0.308 0.857 0.214 CB 1.339 12 residues pruned to eliminate duplicates Z: 8 4.230 1.534 0.080 0.362 0.857 0.429 N 1.306 8 residues pruned to eliminate duplicates Z: 16 7.709 1.939 0.124 0.271 0.800 0.333 CB 1.480 21 residues pruned to eliminate duplicates Z: 11 14.738 1.793 0.798 0.885 1.000 0.900 CB 1.044 10 residues pruned to eliminate duplicates Z: 9 16.161 1.673 1.042 0.800 0.875 0.875 N 1.470 12 residues pruned to eliminate duplicates Z: 11 10.214 1.680 0.843 0.857 1.000 0.700 CB 0.768 11 residues pruned to eliminate duplicates Z: 12 8.878 1.752 0.342 0.504 0.909 0.273 CB 1.247 12 residues pruned to eliminate duplicates Z: 20 8.820 1.903 0.141 0.412 0.895 0.368 CB 1.141 20 residues pruned to eliminate duplicates Z: 8 10.969 1.833 0.726 0.693 0.857 0.571 N 1.282 8 residues pruned to eliminate duplicates Z: 15 8.893 1.772 0.583 0.550 0.786 0.357 CB 1.027 10 residues pruned to eliminate duplicates Z: 12 7.031 1.704 0.596 0.798 0.727 0.636 CB 0.826 12 residues pruned to eliminate duplicates Z: 23 10.506 1.833 0.398 0.521 0.773 0.500 CB 1.108 23 residues pruned to eliminate duplicates Z: 11 11.566 1.786 0.991 0.715 0.900 0.400 CB 0.941 9 residues pruned to eliminate duplicates Z: 12 5.799 1.712 0.452 0.565 0.909 0.364 CB 0.726 12 residues pruned to eliminate duplicates Z: 12 10.407 1.806 0.887 0.713 0.818 0.455 CB 0.928 12 residues pruned to eliminate duplicates Z: 28 9.285 1.842 0.258 0.348 0.741 0.333 CB 1.228 28 residues pruned to eliminate duplicates 155 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 9 D: 14 E: 28 F: 11 G: 11 H: 28 I: 26 J: 7 CC for partial structure against native data = 19.13 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.599, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.756, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.749, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.738, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.725, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1138 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 18.820 2.054 0.502 0.772 0.857 0.786 CB 1.496 B: 7 5.006 1.728 0.463 0.695 0.833 0.500 CB 0.811 C: 7 4.775 2.107 -0.026 0.441 0.667 0.333 CB 1.514 D: 13 11.180 1.710 0.574 0.813 1.000 0.667 CB 0.913 E: 13 4.871 1.898 -0.032 0.335 0.833 0.417 CB 1.100 7 residues pruned to eliminate duplicates F: 7 6.210 1.992 -0.003 0.876 1.000 0.833 CB 0.927 6 residues pruned to eliminate duplicates G: 8 8.616 1.837 0.416 0.710 0.857 0.429 CB 1.207 8 residues pruned to eliminate duplicates H: 9 6.714 1.387 0.939 0.524 0.750 0.500 O 1.149 I: 10 9.953 1.892 0.429 0.863 0.889 0.556 CB 1.013 J: 11 14.052 1.774 0.636 0.819 0.900 0.500 CB 1.290 12 residues pruned to eliminate duplicates K: 8 15.387 1.815 0.566 0.819 1.000 0.714 O 1.551 L: 6 6.741 2.035 0.515 0.473 0.800 0.400 CB 1.256 M: 9 14.886 1.781 0.767 0.843 0.875 0.500 CB 1.424 8 residues pruned to eliminate duplicates N: 18 21.012 1.991 0.634 0.801 0.941 0.706 CB 1.280 15 residues pruned to eliminate duplicates O: 12 14.117 1.748 0.716 0.776 1.000 0.636 CB 1.112 13 residues pruned to eliminate duplicates P: 12 15.051 1.887 0.418 0.773 1.000 0.727 CB 1.332 Q: 15 7.658 1.945 0.362 0.402 0.786 0.571 CB 1.090 15 residues pruned to eliminate duplicates R: 6 4.792 1.916 0.406 0.660 0.800 0.800 CB 0.857 6 residues pruned to eliminate duplicates S: 9 6.650 1.907 0.192 0.847 1.000 0.875 CB 0.768 9 residues pruned to eliminate duplicates T: 13 10.325 1.902 0.510 0.467 0.750 0.417 CB 1.431 9 residues pruned to eliminate duplicates U: 14 16.856 2.020 0.672 0.728 0.846 0.615 CB 1.332 14 residues pruned to eliminate duplicates V: 8 9.397 1.641 0.921 0.839 0.857 0.571 CB 0.982 W: 18 20.866 1.973 0.559 0.792 0.882 0.706 CB 1.442 17 residues pruned to eliminate duplicates X: 6 3.375 1.477 0.583 0.295 0.800 0.400 N 1.016 Y: 18 7.268 1.862 0.161 0.283 0.765 0.353 CB 1.362 18 residues pruned to eliminate duplicates Z: 20 8.433 1.919 0.530 0.408 0.579 0.263 CB 1.254 8 residues pruned to eliminate duplicates Z: 14 8.612 1.964 0.511 0.399 0.692 0.385 CB 1.294 14 residues pruned to eliminate duplicates Z: 7 4.295 1.618 0.444 0.780 1.000 0.667 CB 0.586 7 residues pruned to eliminate duplicates Z: 8 10.044 1.676 0.728 0.740 0.857 0.571 CB 1.233 Z: 12 7.012 1.593 0.329 0.352 0.909 0.273 CB 1.289 Z: 13 10.540 1.825 0.269 0.802 0.833 0.583 CB 1.212 13 residues pruned to eliminate duplicates Z: 7 4.349 1.762 0.544 0.508 0.667 0.500 CB 0.972 Z: 9 6.515 1.541 0.744 0.746 0.875 0.625 CB 0.786 9 residues pruned to eliminate duplicates Z: 7 10.560 1.904 0.435 0.862 0.833 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 12 10.756 1.536 0.670 0.701 0.909 0.636 N 1.158 10 residues pruned to eliminate duplicates Z: 8 6.629 1.824 0.445 0.400 0.857 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 3.133 1.647 0.809 0.551 0.600 0.200 CB 0.746 7 residues pruned to eliminate duplicates Z: 11 16.800 1.886 0.567 0.829 1.000 0.900 CB 1.353 Z: 9 9.847 1.801 0.321 0.799 0.875 0.750 CB 1.288 Z: 15 18.111 2.113 0.663 0.766 0.786 0.571 CB 1.385 15 residues pruned to eliminate duplicates Z: 7 2.323 1.964 -0.051 0.515 0.667 0.500 CB 0.752 Z: 8 7.252 1.807 0.658 0.631 0.714 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 17 19.950 1.940 0.556 0.823 0.938 0.688 CB 1.332 17 residues pruned to eliminate duplicates Z: 12 6.438 1.911 0.065 0.336 0.818 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 14 5.453 1.717 0.124 0.322 0.769 0.385 CB 1.239 Z: 9 12.670 1.902 0.449 0.869 1.000 0.750 CB 1.187 21 residues pruned to eliminate duplicates Z: 9 5.975 1.878 0.150 0.805 0.875 0.625 CB 0.856 Z: 9 11.693 1.696 0.750 0.886 0.875 0.750 CB 1.149 Z: 8 4.199 1.505 0.725 0.363 0.571 0.286 N 1.240 Z: 7 6.376 1.963 0.334 0.762 0.833 0.833 CB 0.945 Z: 6 8.648 1.761 1.448 0.602 0.800 0.600 CB 1.018 6 1.781 1.419 0.176 0.297 0.600 0.600 C 0.999 ? Z: 7 6.838 1.817 0.466 0.464 0.833 0.333 CB 1.304 Z: 17 8.364 1.679 0.414 0.473 0.938 0.500 CB 0.965 6 residues pruned to eliminate duplicates Z: 7 3.440 1.848 0.052 0.858 0.833 0.667 CB 0.638 Z: 10 11.261 1.835 0.362 0.831 0.889 0.889 CB 1.270 8 residues pruned to eliminate duplicates Z: 12 10.326 1.752 0.412 0.645 0.818 0.455 N 1.344 10 residues pruned to eliminate duplicates Z: 7 4.064 1.960 0.573 0.366 0.667 0.333 CB 0.932 Z: 18 9.037 1.885 0.383 0.563 0.765 0.529 CB 1.034 11 residues pruned to eliminate duplicates Z: 6 3.914 1.835 0.010 0.430 0.800 0.400 N 1.269 Z: 10 13.483 1.950 0.234 0.787 1.000 0.778 CB 1.450 10 residues pruned to eliminate duplicates Z: 6 3.503 1.508 0.492 0.295 0.800 0.600 CB 1.095 Z: 6 6.815 1.582 0.591 0.747 0.800 0.800 N 1.214 6 residues pruned to eliminate duplicates Z: 7 6.467 1.936 -0.008 0.715 1.000 0.667 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 5.837 1.846 0.592 0.787 0.800 0.600 CB 0.863 Z: 9 7.232 2.035 0.616 0.338 0.750 0.375 CB 1.237 Z: 7 4.906 1.889 0.398 0.819 0.833 0.667 CB 0.690 7 residues pruned to eliminate duplicates Z: 11 5.245 1.712 0.244 0.665 0.800 0.500 CB 0.835 10 residues pruned to eliminate duplicates Z: 9 12.211 1.980 0.567 0.702 1.000 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 6 7.266 1.855 1.128 0.388 0.600 0.600 N 1.544 Z: 6 7.869 1.838 0.487 0.873 1.000 1.000 CB 0.938 7 residues pruned to eliminate duplicates Z: 9 4.480 1.675 0.385 0.242 0.625 0.500 CB 1.472 Z: 15 20.666 1.993 0.376 0.856 0.929 0.786 CB 1.599 24 residues pruned to eliminate duplicates Z: 8 3.137 1.787 0.170 0.324 0.714 0.429 CB 0.964 Z: 8 2.280 1.487 0.206 0.345 0.571 0.571 CB 0.996 Z: 7 3.524 1.900 0.832 0.732 0.500 0.333 CB 0.671 Z: 6 5.676 1.545 0.588 0.542 0.800 0.600 N 1.241 Z: 18 12.287 1.907 0.412 0.513 0.824 0.529 CB 1.326 18 residues pruned to eliminate duplicates Z: 8 11.970 1.878 0.493 0.797 0.857 0.571 N 1.453 8 residues pruned to eliminate duplicates Z: 7 5.576 1.675 0.318 0.735 0.667 0.667 CB 1.252 Z: 9 8.359 1.861 0.238 0.852 1.000 0.750 CB 0.948 7 residues pruned to eliminate duplicates Z: 9 5.874 1.431 0.445 0.597 0.750 0.625 O 1.220 9 residues pruned to eliminate duplicates Z: 6 4.505 1.229 0.658 0.780 1.000 0.800 N 0.773 Z: 10 12.239 1.787 0.577 0.743 0.889 0.333 CB 1.309 10 residues pruned to eliminate duplicates Z: 6 2.383 1.754 -0.075 0.322 0.800 0.400 CB 0.998 Z: 9 6.325 1.840 0.386 0.769 0.875 0.750 CB 0.790 12 residues pruned to eliminate duplicates Z: 11 9.741 1.826 0.707 0.802 0.800 0.700 CB 0.948 11 residues pruned to eliminate duplicates Z: 16 25.473 2.018 0.729 0.791 0.933 0.667 CB 1.564 17 residues pruned to eliminate duplicates Z: 9 4.603 1.483 0.434 0.256 0.875 0.500 O 1.157 Z: 15 11.442 1.904 0.518 0.517 0.786 0.500 CB 1.324 15 residues pruned to eliminate duplicates Z: 9 6.348 1.680 0.548 0.482 0.875 0.375 N 1.005 9 residues pruned to eliminate duplicates Z: 22 8.087 1.929 0.336 0.361 0.667 0.333 CB 1.193 22 residues pruned to eliminate duplicates Z: 14 4.702 1.758 -0.073 0.269 0.923 0.385 CB 1.127 26 residues pruned to eliminate duplicates Z: 7 3.654 1.684 0.244 0.315 0.667 0.333 CB 1.310 Z: 6 4.258 1.707 0.223 0.311 0.800 0.400 CB 1.405 Z: 14 7.993 1.740 0.467 0.307 0.846 0.308 CB 1.272 14 residues pruned to eliminate duplicates 6 1.968 1.702 0.338 0.663 1.000 0.200 CB 0.332 ? Z: 11 14.842 1.930 0.689 0.802 0.900 0.900 CB 1.229 22 residues pruned to eliminate duplicates Z: 8 5.874 1.760 0.407 0.807 1.000 0.714 CB 0.686 8 residues pruned to eliminate duplicates 7 1.810 1.363 0.336 0.222 0.667 0.333 O 0.843 ? Z: 6 2.377 1.752 0.069 0.299 0.600 0.600 CB 1.184 Z: 11 2.877 1.430 0.052 0.250 0.700 0.400 N 1.152 Z: 8 2.178 1.683 0.120 0.218 0.571 0.286 CB 1.064 Z: 6 5.801 1.737 0.641 0.642 1.000 0.600 CB 0.797 6 residues pruned to eliminate duplicates Z: 9 11.870 1.815 0.787 0.728 0.875 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 8 2.310 1.608 0.077 0.325 0.714 0.286 CB 0.856 7 residues pruned to eliminate duplicates Z: 7 2.520 1.607 -0.038 0.238 0.667 0.333 N 1.353 7 residues pruned to eliminate duplicates Z: 7 7.903 1.775 0.561 0.743 0.833 0.667 O 1.124 7 residues pruned to eliminate duplicates Z: 9 8.987 1.809 0.899 0.431 0.750 0.375 CB 1.325 14 residues pruned to eliminate duplicates Z: 11 8.243 1.734 0.449 0.582 0.900 0.700 CB 1.065 10 residues pruned to eliminate duplicates Z: 6 3.919 1.856 0.551 0.628 0.800 0.600 CB 0.675 6 residues pruned to eliminate duplicates Z: 14 14.628 1.763 0.326 0.807 0.923 0.538 N 1.438 14 residues pruned to eliminate duplicates Z: 11 13.889 2.054 0.706 0.637 0.700 0.600 N 1.575 11 residues pruned to eliminate duplicates Z: 18 14.764 1.968 0.437 0.454 0.941 0.588 CB 1.411 18 residues pruned to eliminate duplicates Z: 9 7.918 1.763 0.654 0.418 0.750 0.500 O 1.394 Z: 8 3.963 1.607 0.192 0.460 0.857 0.429 CB 0.950 Z: 11 4.728 1.574 0.387 0.321 0.900 0.400 CB 0.927 Z: 6 6.073 1.565 0.470 0.505 1.000 0.600 N 1.175 Z: 9 5.500 1.605 0.158 0.535 0.750 0.375 O 1.347 Z: 6 3.499 1.191 0.821 0.463 1.000 0.800 N 0.749 6 1.702 1.427 0.152 0.409 0.600 0.600 CB 0.849 ? Z: 6 5.067 1.692 0.318 0.608 0.800 0.400 N 1.146 Z: 10 7.264 1.629 0.323 0.702 0.889 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 9 2.051 1.252 0.499 0.363 0.500 0.375 N 0.895 Z: 7 2.906 1.451 -0.085 0.407 0.833 0.333 CB 1.182 Z: 6 9.382 1.727 0.949 0.827 1.000 0.600 CB 0.939 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 13.273 1.850 0.538 0.800 1.000 0.750 CB 1.269 11 residues pruned to eliminate duplicates Z: 9 9.983 1.794 0.324 0.737 1.000 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 10 4.359 1.515 0.439 0.374 0.889 0.444 CB 0.858 10 residues pruned to eliminate duplicates Z: 11 9.868 1.645 0.657 0.657 0.900 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 7 5.772 1.706 0.334 0.551 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 6.260 1.719 0.427 0.503 0.833 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 10 8.573 1.610 0.634 0.493 0.889 0.333 CB 1.230 9 residues pruned to eliminate duplicates Z: 12 10.507 1.721 0.461 0.668 0.818 0.455 O 1.319 12 residues pruned to eliminate duplicates Z: 10 7.995 1.826 0.545 0.349 0.778 0.222 CB 1.431 Z: 8 9.753 1.697 0.934 0.597 0.714 0.286 O 1.433 9 residues pruned to eliminate duplicates Z: 12 16.470 1.754 0.567 0.764 1.000 0.455 O 1.429 21 residues pruned to eliminate duplicates Z: 13 8.587 1.782 0.413 0.466 0.750 0.250 CB 1.359 13 residues pruned to eliminate duplicates Z: 10 13.526 1.942 0.646 0.600 0.889 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 18 8.602 1.739 0.423 0.324 0.824 0.412 CB 1.243 18 residues pruned to eliminate duplicates Z: 12 9.013 1.826 0.589 0.480 0.727 0.364 CB 1.315 12 residues pruned to eliminate duplicates Z: 17 13.592 1.851 0.457 0.431 0.875 0.625 CB 1.547 10 residues pruned to eliminate duplicates Z: 12 15.422 1.827 0.584 0.585 1.000 0.636 CB 1.481 12 residues pruned to eliminate duplicates Z: 8 4.788 1.470 0.768 0.548 0.571 0.429 N 1.163 7 residues pruned to eliminate duplicates Z: 6 7.349 1.779 0.555 0.632 0.800 0.400 N 1.312 6 residues pruned to eliminate duplicates Z: 7 4.335 1.862 0.318 0.549 0.500 0.000 O 1.375 7 residues pruned to eliminate duplicates Z: 7 9.026 1.894 0.449 0.664 0.833 0.500 N 1.383 7 residues pruned to eliminate duplicates Z: 11 7.733 1.652 0.639 0.440 0.700 0.500 O 1.372 11 residues pruned to eliminate duplicates Z: 7 11.245 1.957 0.408 0.651 1.000 0.833 CB 1.447 8 residues pruned to eliminate duplicates Z: 6 14.637 2.049 0.675 0.837 1.000 0.800 CB 1.427 8 residues pruned to eliminate duplicates Z: 14 16.331 1.757 0.348 0.888 1.000 0.769 CB 1.378 14 residues pruned to eliminate duplicates Z: 10 11.994 1.890 0.314 0.708 1.000 0.889 CB 1.333 9 residues pruned to eliminate duplicates Z: 10 13.038 1.730 0.303 0.826 1.000 0.889 O 1.454 10 residues pruned to eliminate duplicates Z: 13 12.402 1.902 0.224 0.776 0.917 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 14 10.379 1.830 0.143 0.750 1.000 0.769 CB 1.102 14 residues pruned to eliminate duplicates Z: 15 13.229 1.846 0.309 0.568 1.000 0.714 CB 1.370 15 residues pruned to eliminate duplicates Z: 15 11.041 1.799 0.337 0.571 1.000 0.786 CB 1.146 15 residues pruned to eliminate duplicates Z: 15 19.408 1.834 0.746 0.705 1.000 0.714 N 1.345 15 residues pruned to eliminate duplicates Z: 14 15.503 1.829 0.798 0.846 0.846 0.538 CB 1.148 14 residues pruned to eliminate duplicates Z: 12 8.900 1.734 0.787 0.447 0.727 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 13 11.561 1.695 0.622 0.676 0.917 0.750 CB 1.126 13 residues pruned to eliminate duplicates Z: 11 7.095 1.513 0.717 0.496 0.900 0.600 N 0.963 11 residues pruned to eliminate duplicates Z: 12 7.395 1.836 0.373 0.451 0.727 0.455 CB 1.278 12 residues pruned to eliminate duplicates Z: 10 11.583 2.017 0.584 0.560 0.889 0.667 CB 1.283 8 residues pruned to eliminate duplicates Z: 14 20.469 2.117 0.403 0.907 1.000 0.923 CB 1.359 15 residues pruned to eliminate duplicates Z: 17 10.490 1.935 0.221 0.779 0.875 0.500 CB 0.992 17 residues pruned to eliminate duplicates Z: 10 6.473 1.848 0.500 0.430 0.667 0.333 CB 1.255 10 residues pruned to eliminate duplicates Z: 20 12.758 1.856 0.419 0.486 0.842 0.316 CB 1.337 20 residues pruned to eliminate duplicates Z: 13 18.699 2.108 0.678 0.684 0.833 0.333 N 1.547 13 residues pruned to eliminate duplicates Z: 12 17.909 2.058 0.776 0.585 0.909 0.545 CB 1.497 12 residues pruned to eliminate duplicates Z: 11 9.698 1.987 0.778 0.563 0.700 0.400 N 1.167 11 residues pruned to eliminate duplicates Z: 16 18.106 2.071 0.536 0.654 0.867 0.400 CB 1.469 16 residues pruned to eliminate duplicates Z: 12 15.566 1.999 0.654 0.578 0.818 0.455 N 1.610 12 residues pruned to eliminate duplicates Z: 16 18.432 2.072 0.559 0.715 0.867 0.533 CB 1.400 16 residues pruned to eliminate duplicates Z: 11 5.116 1.782 0.332 0.563 0.800 0.400 CB 0.802 11 residues pruned to eliminate duplicates Z: 19 15.961 2.003 0.250 0.731 0.833 0.611 CB 1.465 19 residues pruned to eliminate duplicates Z: 17 13.080 2.016 0.338 0.556 0.812 0.438 CB 1.412 24 residues pruned to eliminate duplicates Z: 15 18.489 2.047 0.512 0.773 0.929 0.714 CB 1.351 19 residues pruned to eliminate duplicates Z: 17 23.688 1.996 0.793 0.745 0.938 0.625 CB 1.418 17 residues pruned to eliminate duplicates Z: 19 18.448 1.842 0.468 0.726 0.944 0.500 CB 1.389 19 residues pruned to eliminate duplicates 6 1.934 1.556 0.041 0.100 0.800 0.000 CB 1.112 ? Z: 10 5.256 1.938 0.346 0.331 0.667 0.333 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 3.228 1.611 0.155 0.396 0.800 0.600 O 1.082 2 residues pruned to eliminate duplicates Z: 6 3.754 1.598 -0.002 0.455 1.000 0.600 CB 1.102 Z: 6 8.590 1.947 0.572 0.852 1.000 1.000 CB 0.929 6 residues pruned to eliminate duplicates Z: 7 5.636 1.843 0.423 0.796 0.833 0.500 CB 0.813 7 residues pruned to eliminate duplicates Z: 10 9.878 2.002 0.245 0.574 0.889 0.667 CB 1.383 14 residues pruned to eliminate duplicates Z: 9 6.374 1.952 0.102 0.771 0.875 0.750 CB 0.942 8 residues pruned to eliminate duplicates Z: 7 5.209 1.797 0.247 0.865 1.000 1.000 CB 0.695 7 residues pruned to eliminate duplicates Z: 8 8.287 1.809 0.319 0.778 0.857 0.429 CB 1.198 8 residues pruned to eliminate duplicates Z: 7 7.598 1.934 0.248 0.560 1.000 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 9 12.161 2.073 0.389 0.639 1.000 0.625 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 6.384 1.924 0.443 0.772 0.833 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 5.692 1.842 0.461 0.770 0.800 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 26 11.934 1.973 0.358 0.310 0.720 0.360 CB 1.528 17 residues pruned to eliminate duplicates Z: 14 15.105 1.978 0.640 0.667 0.846 0.538 CB 1.308 14 residues pruned to eliminate duplicates Z: 11 5.751 1.941 0.483 0.218 0.600 0.300 CB 1.466 11 residues pruned to eliminate duplicates Z: 25 12.337 1.972 0.322 0.363 0.750 0.417 CB 1.492 30 residues pruned to eliminate duplicates Z: 10 13.116 2.045 0.480 0.711 0.889 0.778 CB 1.342 10 residues pruned to eliminate duplicates Z: 16 14.851 2.038 0.411 0.497 0.867 0.600 CB 1.543 16 residues pruned to eliminate duplicates Z: 27 13.428 1.997 0.413 0.400 0.808 0.462 CB 1.284 27 residues pruned to eliminate duplicates Z: 9 16.034 1.965 0.652 0.779 1.000 0.875 CB 1.366 19 residues pruned to eliminate duplicates Z: 9 10.236 1.889 0.536 0.765 0.875 0.750 N 1.126 9 residues pruned to eliminate duplicates Z: 28 12.062 1.978 0.351 0.373 0.741 0.370 CB 1.344 24 residues pruned to eliminate duplicates Z: 10 12.205 1.992 0.405 0.775 0.889 0.889 N 1.282 10 residues pruned to eliminate duplicates Z: 16 9.671 1.945 0.755 0.330 0.667 0.333 N 1.322 16 residues pruned to eliminate duplicates Z: 14 8.874 2.013 0.499 0.345 0.769 0.385 CB 1.254 14 residues pruned to eliminate duplicates Z: 28 12.591 1.917 0.548 0.344 0.741 0.259 N 1.306 28 residues pruned to eliminate duplicates Z: 22 12.115 1.970 0.537 0.381 0.762 0.381 CB 1.300 22 residues pruned to eliminate duplicates Z: 10 11.423 1.823 0.602 0.617 0.889 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 21 12.494 1.997 0.579 0.358 0.750 0.450 CB 1.376 21 residues pruned to eliminate duplicates Z: 12 10.626 1.966 0.541 0.354 0.818 0.455 CB 1.513 12 residues pruned to eliminate duplicates Z: 10 8.585 1.941 0.431 0.347 0.778 0.333 CB 1.565 10 residues pruned to eliminate duplicates Z: 21 12.765 1.967 0.691 0.434 0.700 0.400 CB 1.313 20 residues pruned to eliminate duplicates Z: 10 7.356 1.663 0.385 0.537 0.778 0.444 N 1.319 10 residues pruned to eliminate duplicates Z: 12 6.724 1.927 0.620 0.396 0.636 0.182 N 1.139 12 residues pruned to eliminate duplicates Z: 32 14.271 1.961 0.322 0.362 0.806 0.387 CB 1.423 32 residues pruned to eliminate duplicates Z: 15 7.588 1.912 0.427 0.234 0.714 0.357 CB 1.417 13 residues pruned to eliminate duplicates Z: 6 3.972 1.531 0.141 0.433 1.000 0.400 CA 1.091 6 residues pruned to eliminate duplicates Z: 17 10.187 1.951 0.294 0.334 0.875 0.312 CB 1.383 14 residues pruned to eliminate duplicates Z: 8 10.399 1.873 0.369 0.678 0.857 0.286 O 1.517 8 residues pruned to eliminate duplicates Z: 6 2.244 1.869 0.007 0.209 0.600 0.200 CB 1.253 6 residues pruned to eliminate duplicates Z: 21 11.739 1.968 0.104 0.542 0.850 0.400 CB 1.365 28 residues pruned to eliminate duplicates Z: 11 13.655 1.879 0.637 0.906 1.000 0.900 CB 0.999 15 residues pruned to eliminate duplicates Z: 13 14.576 1.740 0.639 0.816 1.000 0.667 CB 1.122 12 residues pruned to eliminate duplicates Z: 11 18.247 1.844 0.813 0.819 1.000 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 22 12.289 1.973 0.303 0.510 0.857 0.476 CB 1.205 22 residues pruned to eliminate duplicates Z: 22 12.947 1.905 0.314 0.615 0.857 0.524 CB 1.181 18 residues pruned to eliminate duplicates Z: 15 12.879 1.703 0.612 0.731 0.929 0.429 CB 1.097 15 residues pruned to eliminate duplicates Z: 27 11.473 1.940 0.235 0.522 0.808 0.462 CB 1.137 27 residues pruned to eliminate duplicates Z: 26 14.830 1.981 0.519 0.508 0.800 0.440 CB 1.222 26 residues pruned to eliminate duplicates Z: 26 13.111 1.940 0.358 0.485 0.880 0.320 CB 1.148 26 residues pruned to eliminate duplicates Z: 10 7.548 1.805 0.414 0.586 0.778 0.222 CB 1.167 10 residues pruned to eliminate duplicates Z: 6 2.823 1.472 0.169 0.382 0.800 0.200 CB 1.039 147 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 18 D: 6 E: 14 F: 24 G: 11 H: 31 I: 26 CC for partial structure against native data = 18.12 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.622, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.713, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.771, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.753, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.731, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.726, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1135 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 267 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.296 1.986 0.573 0.802 0.857 0.857 CB 1.224 B: 14 16.951 1.905 0.680 0.832 0.923 0.769 CB 1.195 C: 18 7.170 1.836 0.215 0.336 0.706 0.294 CB 1.323 D: 14 13.891 1.886 0.509 0.758 0.923 0.538 CB 1.166 12 residues pruned to eliminate duplicates E: 6 3.557 1.945 0.190 0.555 0.600 0.200 CB 1.086 F: 9 17.044 1.944 0.773 0.848 0.875 0.625 N 1.483 G: 8 3.520 1.791 0.338 0.331 0.571 0.429 CB 1.169 H: 7 10.684 1.954 0.538 0.880 1.000 1.000 CB 1.052 I: 6 4.528 1.539 0.110 0.831 0.800 0.800 O 1.113 J: 16 19.159 1.846 0.729 0.798 1.000 0.667 CB 1.194 16 residues pruned to eliminate duplicates K: 7 5.294 1.854 0.463 0.409 0.833 0.500 CB 1.052 L: 7 7.340 1.895 0.574 0.804 0.667 0.500 CB 1.155 M: 19 6.677 1.818 0.152 0.267 0.778 0.278 CB 1.260 17 residues pruned to eliminate duplicates N: 11 7.353 1.882 0.406 0.353 0.800 0.600 CB 1.289 8 residues pruned to eliminate duplicates O: 11 14.866 1.828 0.680 0.810 0.800 0.600 O 1.461 P: 9 8.542 1.697 0.571 0.430 1.000 0.625 CB 1.218 Q: 10 8.361 2.016 0.062 0.536 0.778 0.667 N 1.615 R: 10 16.451 1.791 0.778 0.724 0.889 0.556 CB 1.582 18 residues pruned to eliminate duplicates S: 9 8.321 1.715 0.551 0.784 0.875 0.375 CB 0.984 9 residues pruned to eliminate duplicates T: 6 3.196 1.751 -0.221 0.296 1.000 0.400 O 1.316 U: 13 4.377 1.899 0.048 0.233 0.667 0.417 CB 1.298 13 residues pruned to eliminate duplicates V: 6 5.842 2.114 0.252 0.313 1.000 0.600 CB 1.215 6 residues pruned to eliminate duplicates W: 13 13.966 1.875 0.275 0.829 0.917 0.667 CB 1.385 X: 6 5.180 1.969 0.558 0.561 0.600 0.600 CB 1.186 6 residues pruned to eliminate duplicates Y: 8 2.478 1.784 0.092 0.682 0.857 0.714 CB 0.475 8 residues pruned to eliminate duplicates Z: 11 11.005 1.915 0.064 0.770 1.000 0.800 CB 1.346 7 residues pruned to eliminate duplicates Z: 7 7.568 1.951 0.852 0.684 0.667 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 14.000 1.952 0.664 0.801 1.000 1.000 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 12.599 1.876 0.639 0.770 0.875 0.625 CB 1.303 9 residues pruned to eliminate duplicates Z: 14 13.671 1.864 0.356 0.788 0.846 0.615 CB 1.377 14 residues pruned to eliminate duplicates Z: 13 11.427 1.770 0.375 0.641 0.917 0.667 N 1.295 13 residues pruned to eliminate duplicates Z: 6 7.815 1.788 0.188 0.819 0.800 0.800 N 1.559 8 residues pruned to eliminate duplicates Z: 8 3.446 1.686 0.307 0.215 0.714 0.571 CB 1.157 Z: 11 11.245 1.890 0.246 0.858 0.900 0.700 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 12.221 1.712 0.619 0.728 0.909 0.545 N 1.191 12 residues pruned to eliminate duplicates Z: 7 3.732 1.815 0.138 0.843 1.000 0.667 CB 0.549 Z: 6 3.093 1.499 -0.008 0.501 0.800 0.600 O 1.162 Z: 10 9.472 1.795 0.352 0.627 0.889 0.889 CB 1.298 10 residues pruned to eliminate duplicates Z: 9 3.170 1.528 0.394 0.244 0.625 0.375 CB 1.132 Z: 9 6.053 1.805 0.186 0.836 1.000 0.875 CB 0.748 Z: 15 6.459 1.717 0.263 0.286 0.786 0.357 CB 1.289 15 residues pruned to eliminate duplicates Z: 9 9.422 1.630 0.432 0.738 0.875 0.625 O 1.317 8 residues pruned to eliminate duplicates Z: 10 6.427 1.835 0.446 0.800 0.889 0.667 CB 0.699 8 residues pruned to eliminate duplicates Z: 9 15.285 1.879 0.623 0.824 0.875 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 15 11.212 1.850 0.444 0.734 0.857 0.571 CB 1.061 15 residues pruned to eliminate duplicates Z: 13 15.009 1.809 0.672 0.708 0.917 0.667 CB 1.294 13 residues pruned to eliminate duplicates Z: 14 18.600 1.827 0.605 0.810 0.923 0.769 N 1.456 13 residues pruned to eliminate duplicates Z: 6 6.262 1.461 0.301 0.688 1.000 0.800 O 1.240 Z: 8 8.025 1.633 0.802 0.744 0.857 0.571 CB 0.967 Z: 8 8.908 1.671 0.665 0.770 0.857 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 7 2.804 1.701 0.138 0.280 0.667 0.333 CB 1.137 Z: 10 8.105 1.847 0.552 0.790 1.000 0.667 CB 0.731 5 residues pruned to eliminate duplicates Z: 8 4.416 1.786 0.130 0.284 0.714 0.286 N 1.478 Z: 9 5.930 1.534 0.668 0.584 0.750 0.500 CB 1.008 Z: 14 6.154 1.943 0.246 0.377 0.846 0.462 CB 0.950 14 residues pruned to eliminate duplicates Z: 16 4.914 1.817 0.157 0.328 0.733 0.267 CB 0.994 16 residues pruned to eliminate duplicates Z: 8 4.224 1.787 0.311 0.365 0.714 0.571 CB 1.103 Z: 9 4.008 1.738 0.253 0.318 0.625 0.125 CB 1.273 9 residues pruned to eliminate duplicates Z: 12 13.484 1.811 0.680 0.601 0.818 0.364 CB 1.483 12 residues pruned to eliminate duplicates Z: 18 12.271 1.906 0.683 0.639 0.765 0.529 CB 1.064 16 residues pruned to eliminate duplicates Z: 17 12.347 1.793 0.688 0.682 0.812 0.375 CB 1.062 18 residues pruned to eliminate duplicates 6 1.430 1.492 1.266 0.569 0.600 0.400 CB 0.295 ? Z: 16 5.907 1.897 0.401 0.339 0.867 0.467 CB 0.789 15 residues pruned to eliminate duplicates Z: 11 5.450 1.717 0.318 0.230 0.800 0.700 CB 1.305 11 residues pruned to eliminate duplicates Z: 6 3.500 1.784 0.212 0.384 0.600 0.400 N 1.365 Z: 7 8.574 1.735 0.454 0.661 0.833 0.667 CB 1.434 Z: 6 2.511 1.738 0.295 0.777 0.800 0.800 CB 0.489 6 residues pruned to eliminate duplicates 8 1.792 1.637 0.002 0.324 0.714 0.286 CB 0.702 ? Z: 9 5.728 1.972 0.465 0.233 0.625 0.375 CB 1.530 10 residues pruned to eliminate duplicates Z: 6 4.059 1.337 0.683 0.574 1.000 0.600 CB 0.751 Z: 6 3.372 1.649 -0.011 0.716 0.800 0.800 CB 0.951 Z: 7 3.210 1.330 0.365 0.392 0.833 0.500 N 0.971 Z: 11 8.290 1.774 0.429 0.690 0.900 0.600 CB 0.966 11 residues pruned to eliminate duplicates Z: 6 2.704 1.716 0.027 0.253 0.800 0.600 CB 1.139 Z: 19 7.663 1.809 0.188 0.296 0.722 0.444 CB 1.463 19 residues pruned to eliminate duplicates Z: 14 9.353 1.757 0.382 0.353 0.923 0.231 CB 1.357 14 residues pruned to eliminate duplicates Z: 14 9.019 1.849 0.473 0.295 0.846 0.462 CB 1.366 14 residues pruned to eliminate duplicates Z: 6 7.041 1.440 0.876 0.651 0.800 0.600 O 1.265 Z: 7 2.664 1.739 0.136 0.104 0.833 0.333 N 1.094 7 residues pruned to eliminate duplicates 6 1.989 1.958 -0.222 0.294 0.600 0.600 CB 1.225 ? Z: 9 13.929 1.734 0.756 0.847 0.875 0.625 N 1.373 9 residues pruned to eliminate duplicates Z: 9 5.139 1.654 0.408 0.496 0.750 0.500 CB 1.045 6 1.489 1.184 0.620 0.380 0.800 0.400 O 0.493 ? Z: 11 3.587 1.498 0.156 0.370 0.700 0.400 O 1.075 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 4.519 1.653 0.387 0.230 0.700 0.200 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 12.976 1.744 1.114 0.636 0.833 0.500 CB 1.518 7 residues pruned to eliminate duplicates Z: 10 7.531 1.566 0.367 0.694 0.778 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 8.140 1.689 0.245 0.702 1.000 0.667 CB 1.314 9 residues pruned to eliminate duplicates Z: 7 12.121 1.750 0.649 0.775 1.000 0.833 CB 1.345 7 residues pruned to eliminate duplicates Z: 9 12.664 1.817 0.590 0.797 1.000 0.750 CB 1.195 8 residues pruned to eliminate duplicates Z: 11 11.688 1.681 0.570 0.717 0.900 0.700 CB 1.279 11 residues pruned to eliminate duplicates Z: 9 5.833 1.709 0.561 0.494 0.750 0.625 CB 1.037 9 residues pruned to eliminate duplicates Z: 10 7.658 1.660 0.472 0.522 0.889 0.444 CB 1.150 10 residues pruned to eliminate duplicates Z: 6 6.897 1.709 0.659 0.387 1.000 0.400 CB 1.226 7 residues pruned to eliminate duplicates Z: 9 8.799 1.712 0.565 0.537 0.875 0.625 CB 1.280 15 residues pruned to eliminate duplicates Z: 9 7.608 1.667 0.567 0.759 0.625 0.375 O 1.309 9 residues pruned to eliminate duplicates Z: 13 9.534 1.865 0.384 0.521 0.917 0.583 CB 1.139 13 residues pruned to eliminate duplicates Z: 10 9.089 1.982 0.312 0.571 0.667 0.444 CB 1.633 10 residues pruned to eliminate duplicates Z: 13 8.736 1.747 0.491 0.341 0.917 0.417 CB 1.256 13 residues pruned to eliminate duplicates Z: 9 11.847 2.085 0.361 0.579 0.750 0.250 CB 1.823 9 residues pruned to eliminate duplicates Z: 15 8.855 1.920 0.493 0.338 0.714 0.500 CB 1.379 15 residues pruned to eliminate duplicates Z: 16 8.685 1.845 0.419 0.325 0.867 0.533 CB 1.198 16 residues pruned to eliminate duplicates Z: 18 7.080 1.887 0.339 0.299 0.765 0.471 CB 1.113 18 residues pruned to eliminate duplicates Z: 16 5.857 1.717 0.352 0.246 0.667 0.400 CB 1.310 6 residues pruned to eliminate duplicates Z: 6 9.596 1.795 0.692 0.817 0.800 0.600 O 1.341 Z: 8 9.101 1.576 0.688 0.838 0.857 0.571 CA 1.128 6 residues pruned to eliminate duplicates Z: 7 11.560 1.662 0.672 0.840 1.000 1.000 O 1.267 7 residues pruned to eliminate duplicates Z: 10 15.035 1.870 0.292 0.784 1.000 0.556 CB 1.615 18 residues pruned to eliminate duplicates Z: 13 17.826 1.883 0.643 0.777 0.917 0.750 CB 1.421 13 residues pruned to eliminate duplicates Z: 10 15.936 1.965 0.470 0.672 1.000 0.667 CB 1.569 10 residues pruned to eliminate duplicates Z: 15 10.805 1.763 0.395 0.554 0.786 0.500 CB 1.417 15 residues pruned to eliminate duplicates Z: 13 14.727 1.893 0.474 0.744 1.000 0.917 CB 1.225 13 residues pruned to eliminate duplicates Z: 14 12.659 1.876 0.402 0.609 0.923 0.462 CB 1.304 14 residues pruned to eliminate duplicates Z: 13 12.930 1.897 0.537 0.613 0.917 0.500 CB 1.256 13 residues pruned to eliminate duplicates Z: 14 15.802 1.897 0.576 0.598 1.000 0.385 CB 1.336 14 residues pruned to eliminate duplicates Z: 14 18.318 1.873 0.676 0.694 1.000 0.692 CB 1.355 14 residues pruned to eliminate duplicates Z: 14 20.041 1.851 0.818 0.761 1.000 0.385 N 1.310 14 residues pruned to eliminate duplicates Z: 13 20.920 1.893 0.821 0.819 1.000 0.583 N 1.328 13 residues pruned to eliminate duplicates Z: 14 18.025 1.801 0.538 0.842 1.000 0.692 CB 1.345 14 residues pruned to eliminate duplicates Z: 15 8.664 1.777 0.694 0.300 0.714 0.357 CB 1.345 13 residues pruned to eliminate duplicates Z: 9 15.970 1.797 0.831 0.759 1.000 0.750 CA 1.363 10 residues pruned to eliminate duplicates Z: 14 18.517 1.872 0.600 0.851 1.000 0.846 CB 1.269 13 residues pruned to eliminate duplicates Z: 9 13.741 1.860 0.743 0.798 0.875 0.750 CB 1.320 20 residues pruned to eliminate duplicates Z: 16 14.581 1.806 0.557 0.833 0.933 0.800 CB 1.076 16 residues pruned to eliminate duplicates Z: 15 11.499 1.873 0.439 0.570 0.786 0.643 N 1.357 15 residues pruned to eliminate duplicates Z: 12 16.979 1.938 0.656 0.618 0.909 0.636 N 1.570 12 residues pruned to eliminate duplicates Z: 9 10.700 1.888 0.784 0.440 0.875 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 11 7.482 1.883 0.783 0.324 0.800 0.500 CB 1.069 11 residues pruned to eliminate duplicates Z: 8 5.153 1.769 0.469 0.345 0.571 0.286 CB 1.552 8 residues pruned to eliminate duplicates Z: 6 2.740 1.811 0.251 0.493 0.600 0.200 CB 0.908 6 residues pruned to eliminate duplicates Z: 6 3.326 1.870 0.343 0.614 0.800 0.200 CB 0.665 Z: 16 7.728 1.799 0.243 0.415 0.800 0.467 CB 1.218 17 residues pruned to eliminate duplicates Z: 15 18.060 1.930 0.849 0.765 0.786 0.500 CB 1.361 21 residues pruned to eliminate duplicates Z: 14 15.184 1.889 0.831 0.523 0.923 0.385 CB 1.289 12 residues pruned to eliminate duplicates Z: 14 10.652 1.719 0.592 0.590 0.846 0.462 CB 1.171 14 residues pruned to eliminate duplicates Z: 8 3.787 1.846 -0.094 0.446 0.714 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 2.942 1.561 0.088 0.333 0.800 0.400 O 1.162 6 1.107 1.338 -0.128 0.293 0.600 0.200 N 0.892 ? Z: 12 10.257 1.936 0.399 0.596 0.818 0.545 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 7.492 2.051 0.207 0.818 1.000 1.000 CB 1.027 6 residues pruned to eliminate duplicates Z: 10 9.086 2.000 0.381 0.561 0.889 0.667 CB 1.163 10 residues pruned to eliminate duplicates Z: 7 8.032 2.019 0.569 0.817 0.833 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 7 4.227 1.924 0.408 0.651 0.667 0.500 CB 0.830 7 residues pruned to eliminate duplicates Z: 8 2.794 1.638 -0.206 0.345 0.857 0.571 CB 1.122 Z: 6 4.138 2.051 0.353 0.226 0.600 0.000 CB 1.531 6 residues pruned to eliminate duplicates Z: 14 9.016 2.054 0.361 0.292 0.846 0.462 CB 1.334 13 residues pruned to eliminate duplicates Z: 13 13.519 2.023 0.639 0.713 0.917 0.583 CB 1.059 18 residues pruned to eliminate duplicates Z: 12 10.905 1.848 0.388 0.668 1.000 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 19 9.859 1.976 0.389 0.444 0.833 0.611 CB 1.076 19 residues pruned to eliminate duplicates Z: 12 12.881 1.772 0.396 0.831 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 10 14.010 1.952 0.497 0.806 1.000 0.667 CB 1.223 10 residues pruned to eliminate duplicates Z: 17 11.212 1.981 0.644 0.458 0.812 0.500 CB 1.106 17 residues pruned to eliminate duplicates Z: 11 15.302 1.920 0.535 0.836 1.000 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 9 7.755 2.000 0.179 0.713 0.875 0.500 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 4.060 2.106 -0.080 0.612 0.600 0.200 CB 1.404 6 residues pruned to eliminate duplicates Z: 14 8.320 2.004 0.314 0.377 0.769 0.385 CB 1.299 14 residues pruned to eliminate duplicates Z: 20 7.413 1.930 0.319 0.277 0.684 0.316 CB 1.255 20 residues pruned to eliminate duplicates Z: 18 7.385 1.978 0.062 0.408 0.765 0.294 CB 1.229 27 residues pruned to eliminate duplicates Z: 18 8.465 1.914 0.267 0.339 0.706 0.529 CB 1.429 Z: 10 7.870 1.883 0.247 0.613 0.889 0.778 CB 1.129 10 residues pruned to eliminate duplicates Z: 20 9.608 1.946 0.495 0.385 0.737 0.526 CB 1.163 26 residues pruned to eliminate duplicates Z: 6 9.473 2.015 0.052 0.789 1.000 0.600 CB 1.550 6 residues pruned to eliminate duplicates Z: 12 8.461 1.891 0.173 0.386 0.909 0.364 N 1.428 12 residues pruned to eliminate duplicates Z: 11 11.138 2.070 0.166 0.437 0.900 0.400 CB 1.730 11 residues pruned to eliminate duplicates Z: 11 11.745 1.998 0.326 0.480 0.900 0.300 N 1.589 11 residues pruned to eliminate duplicates Z: 12 9.987 1.990 0.335 0.410 0.818 0.636 CB 1.522 11 residues pruned to eliminate duplicates Z: 13 9.252 1.733 0.507 0.627 0.833 0.583 CB 1.089 16 residues pruned to eliminate duplicates Z: 10 11.544 1.956 0.334 0.717 0.889 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 21 12.585 1.926 0.242 0.418 0.850 0.550 CB 1.507 22 residues pruned to eliminate duplicates Z: 12 14.263 1.666 0.921 0.779 1.000 0.636 CB 1.050 12 residues pruned to eliminate duplicates Z: 14 8.908 1.847 0.128 0.453 0.846 0.385 CB 1.471 14 residues pruned to eliminate duplicates Z: 20 10.892 1.912 0.199 0.388 0.842 0.579 CB 1.458 20 residues pruned to eliminate duplicates Z: 20 16.631 1.934 0.301 0.628 0.895 0.474 CB 1.503 19 residues pruned to eliminate duplicates Z: 12 10.491 1.799 0.632 0.755 0.818 0.455 CB 1.049 12 residues pruned to eliminate duplicates Z: 16 11.584 1.949 0.575 0.591 0.733 0.333 CB 1.218 16 residues pruned to eliminate duplicates Z: 18 9.759 1.840 0.260 0.588 0.882 0.471 CB 1.064 18 residues pruned to eliminate duplicates Z: 16 9.294 1.848 0.212 0.513 0.800 0.533 CB 1.323 16 residues pruned to eliminate duplicates Z: 13 14.056 1.891 0.602 0.744 0.917 0.583 CB 1.175 13 residues pruned to eliminate duplicates Z: 7 3.495 1.621 0.100 0.428 0.667 0.167 O 1.294 Z: 9 4.221 1.306 0.646 0.597 0.750 0.250 CB 0.844 6 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 20 D: 8 E: 14 F: 18 G: 11 H: 31 I: 26 J: 8 CC for partial structure against native data = 19.91 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.609, Connect. = 0.744 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.755, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.748, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.743, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.738, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.733, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.725, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.722, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1174 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 275 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.975 2.237 0.345 0.616 0.875 0.750 CB 1.801 B: 13 21.462 2.020 0.657 0.887 1.000 1.000 CB 1.334 C: 9 7.224 1.680 0.297 0.719 0.875 0.500 CB 1.099 D: 14 10.371 2.032 0.276 0.503 0.692 0.462 CB 1.597 E: 11 21.166 2.053 0.892 0.801 1.000 0.900 CB 1.325 11 residues pruned to eliminate duplicates F: 13 9.278 1.847 0.374 0.445 0.833 0.333 CB 1.340 G: 12 7.606 2.034 0.425 0.396 0.727 0.545 CB 1.214 11 residues pruned to eliminate duplicates H: 14 16.509 1.920 0.462 0.840 1.000 0.692 CB 1.217 14 residues pruned to eliminate duplicates I: 15 5.043 1.759 0.378 0.309 0.643 0.500 CB 1.069 15 residues pruned to eliminate duplicates J: 7 9.862 1.724 0.490 0.744 1.000 0.667 CB 1.260 5 residues pruned to eliminate duplicates K: 8 8.236 1.798 0.715 0.459 0.857 0.571 CB 1.227 L: 6 8.494 1.948 0.351 0.851 1.000 1.000 CB 1.069 M: 7 6.050 1.674 0.431 0.772 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates N: 8 9.176 1.991 0.370 0.891 1.000 1.000 CB 0.914 O: 6 6.953 1.804 0.273 0.745 1.000 1.000 CB 1.087 P: 16 12.727 1.781 0.490 0.723 0.933 0.467 CB 1.085 Q: 8 9.768 1.571 0.417 0.788 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates R: 7 9.453 1.917 0.386 0.803 0.833 0.500 CB 1.338 S: 10 5.989 1.769 0.099 0.830 0.889 0.889 CB 0.868 T: 7 7.976 1.858 0.330 0.752 0.833 0.500 N 1.263 U: 10 10.525 1.928 0.301 0.789 0.778 0.667 CB 1.395 10 residues pruned to eliminate duplicates V: 8 9.682 1.905 0.615 0.709 0.714 0.429 CB 1.377 8 residues pruned to eliminate duplicates W: 11 9.165 1.776 0.391 0.627 0.800 0.500 O 1.301 7 residues pruned to eliminate duplicates X: 8 4.306 1.651 0.348 0.421 0.714 0.286 CB 1.112 Y: 9 8.190 1.786 0.425 0.773 0.875 0.625 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 2.815 1.684 0.010 0.461 0.800 0.400 CB 0.962 Z: 7 7.337 1.744 0.714 0.837 0.833 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 10 9.347 2.091 0.187 0.323 0.889 0.444 CB 1.715 16 residues pruned to eliminate duplicates Z: 7 4.840 1.707 0.675 0.246 0.667 0.500 CB 1.390 Z: 10 13.019 2.018 0.539 0.833 0.778 0.778 CB 1.347 10 residues pruned to eliminate duplicates Z: 6 4.548 1.556 0.145 0.477 1.000 0.400 CB 1.168 6 residues pruned to eliminate duplicates Z: 8 6.671 1.773 0.624 0.388 0.714 0.571 CB 1.382 Z: 13 13.004 1.854 0.168 0.834 1.000 0.750 CB 1.299 10 residues pruned to eliminate duplicates Z: 10 8.285 1.591 0.650 0.739 0.778 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 10 12.243 1.832 0.338 0.806 0.889 0.333 CB 1.434 10 residues pruned to eliminate duplicates Z: 7 8.348 1.891 0.301 0.709 0.833 0.667 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 14.227 1.942 0.496 0.800 1.000 0.571 CB 1.423 Z: 14 4.000 1.953 0.291 0.259 0.615 0.385 CB 0.942 14 residues pruned to eliminate duplicates Z: 10 13.717 2.204 0.242 0.546 0.889 0.667 CB 1.796 10 residues pruned to eliminate duplicates Z: 6 4.831 1.834 0.365 0.615 0.600 0.200 CB 1.291 6 residues pruned to eliminate duplicates Z: 7 3.064 1.821 -0.113 0.672 0.833 0.667 CB 0.793 Z: 7 5.980 1.853 0.186 0.654 0.833 0.167 CB 1.156 Z: 8 2.334 1.569 0.059 0.376 0.714 0.286 O 0.848 Z: 8 3.400 1.733 -0.087 0.391 0.857 0.714 CB 1.063 Z: 13 13.554 1.793 0.373 0.819 0.833 0.833 CB 1.446 14 residues pruned to eliminate duplicates Z: 14 8.542 1.948 0.312 0.397 0.846 0.692 CB 1.222 14 residues pruned to eliminate duplicates Z: 11 6.368 1.757 0.151 0.465 0.800 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 6.357 1.312 1.060 0.691 0.800 0.600 C 1.104 Z: 15 13.980 1.780 0.448 0.738 0.929 0.357 CB 1.260 15 residues pruned to eliminate duplicates Z: 8 5.237 1.465 0.905 0.316 0.714 0.286 CB 1.217 Z: 6 6.050 1.461 0.158 0.724 1.000 0.600 N 1.307 Z: 11 10.941 1.752 0.605 0.725 0.900 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 8 4.138 1.495 0.541 0.798 0.857 0.429 CB 0.610 Z: 9 4.466 1.563 0.499 0.386 0.750 0.500 CB 1.015 Z: 6 2.891 1.557 0.735 0.749 1.000 0.800 CB 0.383 Z: 12 7.578 1.735 0.113 0.540 0.909 0.545 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 3.006 1.479 0.253 0.435 0.800 0.600 O 0.969 Z: 9 4.502 1.361 0.222 0.719 1.000 0.500 CB 0.785 Z: 7 5.695 1.620 0.540 0.664 0.833 0.500 CB 0.961 8 residues pruned to eliminate duplicates Z: 6 7.453 1.897 0.844 0.673 0.800 0.600 CB 1.016 Z: 7 3.565 1.532 -0.023 0.472 1.000 0.500 CB 1.000 Z: 6 4.027 1.362 0.324 0.623 1.000 0.800 CB 0.889 4 residues pruned to eliminate duplicates Z: 9 8.580 1.875 0.262 0.686 0.875 0.500 CB 1.235 9 residues pruned to eliminate duplicates Z: 8 4.505 1.809 0.331 0.467 0.571 0.571 CB 1.279 14 residues pruned to eliminate duplicates Z: 10 4.030 1.553 0.612 0.286 0.778 0.444 CB 0.878 Z: 9 8.875 1.916 0.456 0.800 0.875 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 12 12.817 1.854 0.453 0.800 1.000 0.818 CB 1.104 6 residues pruned to eliminate duplicates Z: 9 5.415 1.794 0.117 0.725 0.875 0.625 CB 0.891 9 residues pruned to eliminate duplicates Z: 6 2.535 1.548 0.758 0.100 0.600 0.400 O 1.157 Z: 15 13.282 1.901 0.631 0.748 0.929 0.500 CB 0.988 10 residues pruned to eliminate duplicates Z: 14 5.694 1.909 0.164 0.390 0.692 0.462 CB 1.154 14 residues pruned to eliminate duplicates Z: 17 12.010 1.992 0.594 0.517 0.812 0.500 CB 1.144 17 residues pruned to eliminate duplicates Z: 7 8.286 1.666 0.557 0.757 0.833 0.667 CB 1.246 6 residues pruned to eliminate duplicates Z: 7 6.341 1.834 0.108 0.419 1.000 0.333 CB 1.386 8 residues pruned to eliminate duplicates Z: 15 18.680 1.806 0.644 0.784 0.929 0.571 N 1.410 13 residues pruned to eliminate duplicates Z: 14 14.390 1.824 0.571 0.741 0.846 0.385 N 1.326 14 residues pruned to eliminate duplicates Z: 14 11.668 1.981 0.401 0.729 0.846 0.231 CB 1.122 14 residues pruned to eliminate duplicates Z: 6 5.707 1.393 0.648 0.744 1.000 0.800 N 0.894 Z: 7 4.107 1.232 0.715 0.431 0.833 0.333 CB 1.023 Z: 13 6.211 1.679 0.476 0.366 0.833 0.167 CB 1.003 13 residues pruned to eliminate duplicates Z: 6 3.626 1.307 0.224 0.726 0.800 0.600 CB 1.033 Z: 9 2.425 1.673 0.192 0.239 0.625 0.500 CB 0.930 Z: 10 5.360 1.779 0.232 0.344 0.778 0.444 O 1.243 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.272 1.658 0.294 0.693 0.889 0.556 CB 1.212 9 residues pruned to eliminate duplicates Z: 8 10.166 1.793 0.288 0.673 1.000 0.571 CB 1.419 10 residues pruned to eliminate duplicates Z: 8 9.630 1.817 0.115 0.801 1.000 1.000 CB 1.382 8 residues pruned to eliminate duplicates Z: 8 7.932 1.635 0.209 0.694 1.000 0.571 CB 1.270 7 residues pruned to eliminate duplicates Z: 6 6.842 1.616 0.351 0.759 1.000 0.800 CB 1.113 6 residues pruned to eliminate duplicates Z: 8 14.518 1.609 0.877 0.831 1.000 0.857 N 1.365 9 residues pruned to eliminate duplicates Z: 9 8.175 1.703 0.649 0.682 0.750 0.500 O 1.161 7 residues pruned to eliminate duplicates Z: 10 9.706 1.744 0.528 0.642 0.889 0.556 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 7.904 2.067 0.356 0.570 0.714 0.429 CB 1.394 8 residues pruned to eliminate duplicates Z: 9 15.564 2.052 0.489 0.689 0.875 0.500 CB 1.731 10 residues pruned to eliminate duplicates Z: 9 10.241 1.844 0.564 0.745 0.875 0.625 CB 1.153 7 residues pruned to eliminate duplicates Z: 8 13.874 1.852 0.702 0.748 0.857 0.571 O 1.555 8 residues pruned to eliminate duplicates Z: 18 11.483 1.876 0.443 0.460 0.824 0.647 CB 1.301 13 residues pruned to eliminate duplicates Z: 10 11.578 1.779 0.442 0.707 1.000 0.778 O 1.247 10 residues pruned to eliminate duplicates Z: 9 8.270 1.885 0.473 0.337 0.875 0.500 CB 1.438 9 residues pruned to eliminate duplicates Z: 16 5.096 1.666 0.393 0.210 0.733 0.267 CB 1.089 11 residues pruned to eliminate duplicates Z: 7 4.629 1.669 0.711 0.431 0.667 0.333 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 4.957 1.721 0.259 0.543 1.000 0.200 CB 0.981 6 residues pruned to eliminate duplicates Z: 8 5.610 1.665 0.224 0.539 1.000 0.143 CB 1.002 8 residues pruned to eliminate duplicates Z: 7 4.044 1.848 0.325 0.580 0.500 0.000 N 1.248 7 residues pruned to eliminate duplicates Z: 8 8.685 1.808 0.586 0.605 0.857 0.286 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 12.392 1.955 0.837 0.826 0.800 0.600 CB 1.455 7 residues pruned to eliminate duplicates Z: 7 10.433 1.879 0.586 0.817 0.833 0.667 CB 1.302 7 residues pruned to eliminate duplicates Z: 10 7.696 1.738 0.513 0.578 0.778 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 8 12.918 1.937 0.571 0.796 0.857 0.429 CB 1.445 10 residues pruned to eliminate duplicates Z: 11 17.753 1.880 0.659 0.767 1.000 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 15 18.236 1.829 0.649 0.783 0.929 0.643 CB 1.356 15 residues pruned to eliminate duplicates Z: 15 14.533 1.813 0.573 0.685 0.857 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 16 9.797 1.722 0.224 0.526 0.933 0.267 CB 1.253 16 residues pruned to eliminate duplicates Z: 15 10.680 1.686 0.456 0.459 0.929 0.286 CB 1.305 15 residues pruned to eliminate duplicates Z: 14 14.732 1.893 0.456 0.626 1.000 0.538 CB 1.316 14 residues pruned to eliminate duplicates Z: 12 8.229 1.799 0.607 0.369 0.727 0.364 CB 1.357 12 residues pruned to eliminate duplicates Z: 10 13.824 1.827 0.743 0.656 1.000 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 15 12.281 1.859 0.687 0.623 0.786 0.429 CB 1.186 15 residues pruned to eliminate duplicates Z: 15 10.204 1.763 0.732 0.565 0.786 0.357 CB 1.067 15 residues pruned to eliminate duplicates Z: 15 8.661 1.696 0.760 0.580 0.643 0.500 N 1.117 15 residues pruned to eliminate duplicates Z: 16 17.252 1.750 0.623 0.716 1.000 0.467 CB 1.290 16 residues pruned to eliminate duplicates Z: 8 10.627 2.088 0.687 0.541 0.857 0.286 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 8.750 1.897 0.585 0.489 0.900 0.400 CB 1.033 11 residues pruned to eliminate duplicates Z: 6 7.229 1.995 0.612 0.517 0.800 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 11 16.413 1.985 0.707 0.644 0.900 0.500 CB 1.487 11 residues pruned to eliminate duplicates Z: 10 19.614 2.007 0.724 0.721 0.889 0.556 CB 1.741 10 residues pruned to eliminate duplicates Z: 15 11.978 1.960 0.546 0.580 0.714 0.571 CB 1.369 15 residues pruned to eliminate duplicates Z: 11 13.031 2.009 0.364 0.616 0.900 0.200 CB 1.497 11 residues pruned to eliminate duplicates Z: 7 5.287 2.014 0.470 0.311 0.667 0.000 CB 1.347 7 residues pruned to eliminate duplicates Z: 10 6.474 1.931 0.452 0.373 0.667 0.222 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 3.661 1.830 -0.072 0.616 0.800 0.700 CB 0.764 11 residues pruned to eliminate duplicates Z: 9 3.462 1.819 0.287 0.610 0.750 0.500 CB 0.628 9 residues pruned to eliminate duplicates Z: 16 5.341 1.573 0.286 0.333 0.733 0.333 CB 1.116 14 residues pruned to eliminate duplicates Z: 11 9.169 1.913 0.450 0.619 0.800 0.400 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 10.272 1.912 0.499 0.664 1.000 0.571 CB 1.164 15 residues pruned to eliminate duplicates Z: 12 6.744 1.896 0.124 0.526 0.909 0.455 CB 1.023 12 residues pruned to eliminate duplicates Z: 12 12.005 1.943 0.394 0.559 1.000 0.636 CB 1.261 11 residues pruned to eliminate duplicates Z: 7 8.478 1.888 0.695 0.722 0.833 0.500 CB 1.062 7 residues pruned to eliminate duplicates Z: 7 10.702 2.166 0.650 0.636 1.000 0.833 CB 1.076 7 residues pruned to eliminate duplicates Z: 11 11.418 1.922 0.391 0.551 0.900 0.300 CB 1.427 12 residues pruned to eliminate duplicates Z: 6 8.133 2.190 0.383 0.633 0.800 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 9 6.387 1.861 0.104 0.358 0.875 0.375 CB 1.463 9 residues pruned to eliminate duplicates Z: 8 4.821 1.808 0.469 0.287 0.571 0.429 N 1.525 8 residues pruned to eliminate duplicates Z: 13 8.195 2.060 0.366 0.473 0.583 0.333 CB 1.481 14 residues pruned to eliminate duplicates Z: 14 15.177 1.911 0.770 0.682 0.846 0.615 CB 1.244 19 residues pruned to eliminate duplicates Z: 12 8.701 1.839 0.364 0.646 0.818 0.455 N 1.115 12 residues pruned to eliminate duplicates Z: 17 11.075 2.044 0.396 0.491 0.875 0.500 CB 1.119 17 residues pruned to eliminate duplicates Z: 16 12.664 2.104 0.262 0.523 0.933 0.600 CB 1.290 16 residues pruned to eliminate duplicates Z: 14 14.644 2.110 0.362 0.609 1.000 0.538 CB 1.275 14 residues pruned to eliminate duplicates Z: 19 9.202 1.924 0.284 0.447 0.722 0.333 CB 1.283 24 residues pruned to eliminate duplicates Z: 10 12.834 2.039 0.378 0.775 1.000 0.556 CB 1.194 10 residues pruned to eliminate duplicates Z: 8 7.599 2.027 0.805 0.389 0.857 0.286 CB 1.030 8 residues pruned to eliminate duplicates Z: 27 9.705 1.899 0.622 0.325 0.692 0.346 CB 1.081 26 residues pruned to eliminate duplicates Z: 12 8.353 1.931 0.462 0.520 0.818 0.545 CB 1.069 12 residues pruned to eliminate duplicates Z: 19 11.324 2.073 0.403 0.417 0.778 0.500 CB 1.287 19 residues pruned to eliminate duplicates Z: 14 9.668 2.015 0.425 0.419 0.769 0.462 CB 1.321 13 residues pruned to eliminate duplicates Z: 11 11.736 1.677 0.490 0.645 1.000 0.800 CB 1.296 11 residues pruned to eliminate duplicates Z: 14 8.984 2.056 0.391 0.377 0.769 0.538 CB 1.291 13 residues pruned to eliminate duplicates Z: 6 13.171 2.055 0.218 0.852 1.000 0.800 CB 1.740 6 residues pruned to eliminate duplicates Z: 11 9.263 2.147 0.150 0.474 0.800 0.800 N 1.522 11 residues pruned to eliminate duplicates Z: 13 10.166 1.971 0.220 0.508 0.833 0.583 N 1.452 13 residues pruned to eliminate duplicates Z: 15 9.527 1.949 0.402 0.410 0.786 0.714 CB 1.304 15 residues pruned to eliminate duplicates Z: 10 11.532 2.026 0.260 0.605 0.889 0.778 CB 1.534 10 residues pruned to eliminate duplicates Z: 19 11.083 2.040 0.450 0.412 0.722 0.556 CB 1.341 19 residues pruned to eliminate duplicates Z: 13 10.395 2.053 0.465 0.401 0.833 0.750 CB 1.328 14 residues pruned to eliminate duplicates 6 1.936 1.527 0.562 0.100 0.600 0.600 CB 1.009 ? Z: 11 5.274 1.859 0.058 0.607 0.700 0.400 CB 1.094 10 residues pruned to eliminate duplicates Z: 10 12.218 1.890 0.335 0.730 1.000 0.556 CB 1.312 12 residues pruned to eliminate duplicates Z: 10 16.144 1.915 0.741 0.812 0.778 0.444 CB 1.581 10 residues pruned to eliminate duplicates Z: 10 11.635 1.879 0.439 0.541 0.889 0.556 N 1.550 10 residues pruned to eliminate duplicates Z: 15 11.478 1.912 0.389 0.439 0.857 0.429 CB 1.436 10 residues pruned to eliminate duplicates Z: 10 11.687 1.840 0.507 0.729 0.889 0.556 N 1.285 10 residues pruned to eliminate duplicates Z: 21 11.363 1.872 0.227 0.429 0.900 0.550 CB 1.323 15 residues pruned to eliminate duplicates Z: 10 15.031 1.849 0.660 0.797 0.889 0.778 CB 1.416 10 residues pruned to eliminate duplicates Z: 11 10.726 1.915 0.502 0.670 0.700 0.600 CB 1.440 11 residues pruned to eliminate duplicates Z: 7 4.382 1.885 0.669 0.388 0.500 0.000 CB 1.281 7 residues pruned to eliminate duplicates 6 0.414 1.760 0.417 0.284 0.600 0.400 CB 0.158 ? Z: 11 6.010 1.705 0.899 0.508 0.700 0.400 CB 0.832 11 residues pruned to eliminate duplicates Z: 9 6.913 1.873 0.609 0.592 0.875 0.500 CB 0.849 9 residues pruned to eliminate duplicates Z: 10 5.162 1.723 0.783 0.494 0.778 0.556 CB 0.725 10 residues pruned to eliminate duplicates Z: 9 6.414 1.875 0.575 0.678 0.625 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 7.492 1.478 0.572 0.620 1.000 0.167 CB 1.175 6 residues pruned to eliminate duplicates Z: 7 5.801 1.308 0.766 0.728 0.833 0.667 CB 1.002 6 residues pruned to eliminate duplicates 6 1.377 1.165 0.758 0.644 0.800 0.200 CB 0.329 ? 153 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 D: 21 E: 8 F: 15 G: 19 H: 11 I: 29 J: 26 CC for partial structure against native data = 19.92 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.629, Connect. = 0.743 for dens.mod. cycle 1 = 0.300, Contrast = 0.714, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.771, Connect. = 0.783 for dens.mod. cycle 3 = 0.300, Contrast = 0.761, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.752, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.745, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.731, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.725, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.721, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1142 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.302 1.860 0.784 0.700 0.700 0.400 CB 1.169 B: 11 12.595 2.055 0.359 0.509 0.900 0.600 N 1.571 C: 8 12.792 1.733 0.882 0.822 1.000 0.571 CB 1.122 D: 10 12.479 1.776 0.465 0.683 0.889 0.778 O 1.521 E: 6 5.312 1.785 0.094 0.716 0.800 0.800 CB 1.250 F: 8 3.599 1.844 0.142 0.278 0.857 0.571 CB 0.969 G: 11 5.545 1.916 0.203 0.348 0.600 0.200 CB 1.495 11 residues pruned to eliminate duplicates H: 6 7.378 1.866 0.933 0.597 0.800 0.600 CB 1.043 I: 6 4.649 1.973 0.106 0.273 0.800 0.400 CB 1.541 J: 7 7.366 1.911 0.644 0.706 0.833 0.500 CB 0.952 7 residues pruned to eliminate duplicates K: 14 10.202 1.927 0.221 0.524 0.923 0.615 CB 1.272 8 residues pruned to eliminate duplicates L: 8 14.795 1.782 0.892 0.777 0.857 0.571 CB 1.516 10 residues pruned to eliminate duplicates M: 8 5.704 1.720 0.549 0.698 0.571 0.286 O 1.183 8 residues pruned to eliminate duplicates N: 7 4.633 1.855 0.078 0.472 0.833 0.333 CB 1.168 O: 13 3.551 1.530 0.363 0.209 0.667 0.250 N 1.041 P: 8 7.223 1.871 -0.109 0.868 1.000 0.857 CB 1.198 6 residues pruned to eliminate duplicates Q: 11 10.436 1.865 0.533 0.653 0.700 0.400 CB 1.430 11 residues pruned to eliminate duplicates R: 8 7.184 2.057 0.085 0.396 1.000 0.714 CB 1.357 7 residues pruned to eliminate duplicates S: 20 11.059 1.847 0.311 0.412 0.842 0.263 CB 1.364 T: 6 4.837 1.355 0.565 0.547 0.800 0.600 N 1.218 U: 6 2.866 1.797 0.250 0.753 1.000 0.800 CB 0.455 V: 11 9.984 1.572 0.714 0.887 0.800 0.500 CB 1.056 W: 6 5.917 1.687 0.376 0.517 0.800 0.800 CB 1.402 X: 6 6.529 1.731 0.331 0.662 0.800 0.200 CB 1.363 6 residues pruned to eliminate duplicates Y: 12 6.030 2.025 0.074 0.412 0.909 0.455 CB 1.008 12 residues pruned to eliminate duplicates Z: 7 12.277 1.921 0.872 0.842 0.833 0.500 CB 1.246 Z: 14 10.808 1.688 0.258 0.780 0.923 0.538 CB 1.195 Z: 6 6.956 1.923 0.288 0.568 0.800 0.600 N 1.470 Z: 10 7.082 1.734 0.615 0.330 0.889 0.333 CB 1.143 Z: 6 2.837 1.682 0.344 0.595 1.000 0.600 CB 0.512 Z: 6 4.143 1.822 0.006 0.473 0.800 0.600 N 1.300 6 residues pruned to eliminate duplicates Z: 9 6.928 1.706 0.621 0.554 0.750 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 8 11.435 1.742 0.816 0.747 0.857 0.571 CB 1.278 7 residues pruned to eliminate duplicates Z: 10 6.763 2.015 0.084 0.389 0.889 0.333 CB 1.306 11 residues pruned to eliminate duplicates 7 1.742 1.598 -0.082 0.121 0.833 0.333 CB 0.937 ? Z: 8 7.922 1.636 0.208 0.855 1.000 0.714 N 1.119 7 residues pruned to eliminate duplicates Z: 10 11.533 1.891 0.424 0.881 1.000 0.778 CB 1.033 10 residues pruned to eliminate duplicates Z: 10 11.270 1.828 0.275 0.781 0.889 0.667 O 1.415 10 residues pruned to eliminate duplicates Z: 10 4.251 1.773 0.119 0.291 0.778 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 14 8.565 1.963 0.150 0.477 0.846 0.538 CB 1.273 14 residues pruned to eliminate duplicates Z: 9 6.343 1.968 0.040 0.450 0.875 0.375 CB 1.319 Z: 9 7.612 1.686 0.576 0.663 0.750 0.375 CB 1.161 9 residues pruned to eliminate duplicates Z: 12 9.094 1.413 0.615 0.717 1.000 0.727 CB 0.987 Z: 13 9.369 1.707 0.316 0.868 0.917 0.750 CB 0.960 13 residues pruned to eliminate duplicates Z: 7 7.688 1.630 0.414 0.698 1.000 0.833 CB 1.137 6 residues pruned to eliminate duplicates Z: 13 5.266 1.719 0.082 0.479 0.833 0.583 CB 1.002 13 residues pruned to eliminate duplicates Z: 12 9.191 1.831 0.696 0.613 0.727 0.364 CB 1.103 19 residues pruned to eliminate duplicates Z: 9 3.888 1.806 0.072 0.442 0.875 0.375 CB 0.862 Z: 6 3.925 1.635 0.091 0.293 1.000 0.400 N 1.242 Z: 6 7.843 1.768 0.390 0.831 1.000 0.600 CA 1.072 6 residues pruned to eliminate duplicates Z: 11 2.308 1.626 0.008 0.345 0.700 0.400 CB 0.752 Z: 9 4.840 1.946 0.095 0.227 0.750 0.500 CB 1.472 Z: 8 3.318 1.698 0.168 0.469 0.571 0.429 N 1.142 Z: 6 12.421 1.891 0.674 0.820 0.800 0.800 O 1.662 6 residues pruned to eliminate duplicates Z: 7 5.094 1.690 0.477 0.826 0.833 0.667 CB 0.754 9 residues pruned to eliminate duplicates Z: 6 4.501 1.718 0.617 0.397 0.800 0.600 N 1.010 Z: 6 3.054 1.660 -0.005 0.638 0.800 0.600 N 0.908 Z: 10 8.405 1.954 0.261 0.745 0.889 0.667 CB 1.028 10 residues pruned to eliminate duplicates Z: 11 2.489 1.644 0.347 0.294 0.500 0.300 N 0.895 11 residues pruned to eliminate duplicates Z: 9 5.896 1.999 0.132 0.474 0.875 0.250 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 5.284 1.706 0.116 0.563 0.750 0.250 CB 1.232 Z: 8 13.427 1.831 0.547 0.800 1.000 0.714 CB 1.379 7 residues pruned to eliminate duplicates Z: 6 5.911 1.728 0.229 0.563 1.000 0.600 CB 1.171 Z: 8 3.906 1.421 0.871 0.183 0.857 0.429 CB 0.948 Z: 9 8.013 1.606 0.486 0.569 0.875 0.625 N 1.269 Z: 7 2.492 1.653 0.054 0.323 0.667 0.333 CB 1.065 Z: 6 2.520 1.382 0.326 0.280 0.800 0.400 N 0.985 Z: 6 3.160 1.699 0.640 0.377 0.600 0.600 CB 0.964 Z: 8 8.056 1.787 0.357 0.758 1.000 0.429 CB 0.999 8 residues pruned to eliminate duplicates Z: 11 6.811 1.748 0.235 0.471 0.800 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 9 16.245 1.950 0.505 0.889 1.000 0.875 CB 1.410 11 residues pruned to eliminate duplicates Z: 8 6.336 1.606 0.156 0.663 0.857 0.429 CA 1.295 8 residues pruned to eliminate duplicates Z: 8 4.093 1.573 0.826 0.204 0.571 0.429 CB 1.339 8 residues pruned to eliminate duplicates Z: 7 5.068 1.607 -0.006 0.743 1.000 0.667 CB 1.041 Z: 11 6.029 1.820 0.346 0.391 0.800 0.400 CB 1.092 11 residues pruned to eliminate duplicates Z: 6 4.125 1.546 0.109 0.593 0.800 0.600 N 1.230 Z: 8 2.520 1.720 0.388 0.430 0.714 0.429 CB 0.600 Z: 6 3.584 1.431 0.281 0.673 0.800 0.200 CB 0.932 Z: 6 4.995 1.757 0.278 0.366 0.800 0.400 N 1.437 Z: 6 6.233 1.970 0.130 0.446 1.000 0.600 N 1.324 5 residues pruned to eliminate duplicates Z: 6 2.379 1.803 0.215 0.606 0.800 0.400 CB 0.549 6 residues pruned to eliminate duplicates Z: 11 7.667 1.630 0.729 0.616 0.700 0.200 CB 1.100 11 residues pruned to eliminate duplicates Z: 15 4.247 1.516 0.410 0.294 0.714 0.643 CB 0.936 Z: 19 6.784 1.851 0.311 0.316 0.722 0.222 CB 1.117 19 residues pruned to eliminate duplicates Z: 11 13.235 1.748 0.405 0.761 1.000 0.700 O 1.350 11 residues pruned to eliminate duplicates 7 1.522 1.833 0.090 0.285 0.667 0.333 CB 0.594 ? Z: 7 3.160 1.795 0.180 0.851 1.000 0.833 CB 0.451 Z: 7 8.048 1.931 0.353 0.764 1.000 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 11.234 1.759 0.848 0.770 0.833 0.667 CB 1.334 Z: 10 4.670 1.670 0.399 0.655 0.778 0.444 CB 0.742 Z: 7 3.997 1.431 0.156 0.582 0.833 0.500 C 1.094 Z: 6 2.045 1.658 -0.233 0.399 0.800 0.200 CB 1.000 Z: 8 6.120 1.653 0.714 0.367 0.714 0.429 N 1.318 Z: 6 2.864 1.157 0.493 0.711 0.800 0.400 CA 0.765 Z: 7 4.582 1.837 0.581 0.386 0.667 0.667 N 1.090 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.082 1.410 0.648 0.683 0.833 0.500 C 1.263 Z: 7 5.205 1.416 0.641 0.592 0.667 0.333 CA 1.256 7 residues pruned to eliminate duplicates Z: 16 2.239 1.311 0.272 0.143 0.533 0.267 CA 1.011 7 residues pruned to eliminate duplicates Z: 6 5.849 1.570 0.552 0.728 0.800 0.400 O 1.093 6 residues pruned to eliminate duplicates Z: 7 7.820 1.572 0.431 0.734 0.833 0.833 O 1.380 7 residues pruned to eliminate duplicates Z: 8 3.768 1.423 0.533 0.384 0.714 0.429 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 5.657 1.630 0.902 0.529 0.833 0.500 N 0.868 7 residues pruned to eliminate duplicates Z: 7 3.996 1.587 0.917 0.445 0.667 0.500 N 0.851 7 residues pruned to eliminate duplicates Z: 12 4.246 1.658 0.034 0.327 0.727 0.455 CB 1.242 Z: 11 13.919 1.736 0.659 0.812 1.000 0.500 CB 1.164 23 residues pruned to eliminate duplicates Z: 7 5.025 1.812 0.364 0.301 0.667 0.167 N 1.555 7 residues pruned to eliminate duplicates Z: 11 8.208 1.930 0.192 0.550 0.800 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 11.298 1.882 0.288 0.640 0.800 0.500 N 1.617 21 residues pruned to eliminate duplicates Z: 11 11.917 1.929 0.180 0.602 0.900 0.600 N 1.669 11 residues pruned to eliminate duplicates Z: 12 11.879 1.869 0.229 0.598 0.909 0.636 N 1.561 12 residues pruned to eliminate duplicates Z: 15 6.401 1.783 0.434 0.206 0.857 0.214 CB 1.106 6 residues pruned to eliminate duplicates Z: 10 13.369 1.789 0.470 0.719 1.000 0.667 O 1.390 10 residues pruned to eliminate duplicates Z: 12 11.420 1.838 0.280 0.568 0.909 0.636 N 1.508 12 residues pruned to eliminate duplicates Z: 8 5.023 1.827 0.448 0.208 0.857 0.286 CB 1.183 9 residues pruned to eliminate duplicates Z: 6 3.580 1.708 0.881 0.499 0.600 0.200 CB 0.832 Z: 8 13.526 1.981 0.443 0.802 0.857 0.714 CB 1.602 16 residues pruned to eliminate duplicates Z: 8 15.226 1.873 0.506 0.786 1.000 0.571 N 1.587 8 residues pruned to eliminate duplicates Z: 6 10.678 2.042 0.503 0.823 0.800 0.800 CB 1.470 6 residues pruned to eliminate duplicates Z: 9 9.204 1.935 0.447 0.695 0.750 0.500 CB 1.296 9 residues pruned to eliminate duplicates Z: 8 11.102 1.945 0.684 0.636 0.857 0.714 CB 1.316 8 residues pruned to eliminate duplicates Z: 7 13.857 2.031 0.639 0.595 1.000 0.333 N 1.552 7 residues pruned to eliminate duplicates Z: 7 3.457 1.548 0.193 0.492 0.667 0.167 CB 1.156 6 residues pruned to eliminate duplicates Z: 15 10.945 1.652 0.376 0.852 1.000 0.714 CB 0.951 16 residues pruned to eliminate duplicates Z: 14 11.619 1.707 0.363 0.830 0.923 0.846 CB 1.129 12 residues pruned to eliminate duplicates Z: 14 10.637 1.718 0.528 0.804 0.846 0.692 CB 1.019 14 residues pruned to eliminate duplicates Z: 11 8.929 1.844 0.392 0.507 0.900 0.500 CB 1.213 11 residues pruned to eliminate duplicates Z: 11 9.009 1.788 0.396 0.673 0.800 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 7 9.365 1.985 0.394 0.545 1.000 0.833 CB 1.322 13 residues pruned to eliminate duplicates Z: 12 11.333 1.817 0.422 0.603 0.909 0.545 CB 1.319 14 residues pruned to eliminate duplicates Z: 14 14.201 1.705 0.611 0.801 0.923 0.615 N 1.195 11 residues pruned to eliminate duplicates Z: 15 14.267 1.680 0.461 0.838 1.000 0.643 CB 1.161 15 residues pruned to eliminate duplicates Z: 10 8.828 1.529 0.795 0.880 1.000 0.667 CB 0.777 10 residues pruned to eliminate duplicates Z: 9 11.046 1.601 0.861 0.827 1.000 0.625 CB 0.988 9 residues pruned to eliminate duplicates Z: 7 10.700 2.000 0.819 0.706 0.667 0.333 CB 1.494 7 residues pruned to eliminate duplicates Z: 8 17.782 1.900 1.007 0.863 1.000 0.857 CB 1.293 8 residues pruned to eliminate duplicates Z: 7 15.234 1.947 0.730 0.868 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 16 9.978 1.694 0.644 0.400 0.800 0.467 CB 1.285 7 residues pruned to eliminate duplicates Z: 8 17.627 1.953 0.943 0.873 1.000 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 14 10.717 1.823 0.626 0.497 0.769 0.538 CB 1.308 26 residues pruned to eliminate duplicates Z: 13 18.768 1.892 0.680 0.873 1.000 0.750 CB 1.241 16 residues pruned to eliminate duplicates Z: 12 19.168 1.925 0.657 0.899 1.000 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 7 3.638 1.786 0.517 0.611 0.833 0.667 CB 0.592 7 residues pruned to eliminate duplicates Z: 6 4.182 1.747 0.735 0.589 0.800 0.600 CB 0.708 6 residues pruned to eliminate duplicates Z: 9 3.508 1.828 0.547 0.423 0.500 0.500 CB 0.950 8 residues pruned to eliminate duplicates Z: 14 7.603 1.789 0.632 0.680 0.692 0.385 CB 0.884 12 residues pruned to eliminate duplicates Z: 11 6.511 1.613 0.524 0.620 0.800 0.100 CB 0.936 9 residues pruned to eliminate duplicates Z: 9 4.715 1.618 0.426 0.664 1.000 0.375 CB 0.620 9 residues pruned to eliminate duplicates Z: 16 10.445 1.737 0.584 0.688 0.800 0.333 CB 1.031 16 residues pruned to eliminate duplicates Z: 11 7.528 1.563 0.668 0.686 0.900 0.700 CB 0.855 7 residues pruned to eliminate duplicates Z: 6 9.507 1.920 1.041 0.799 1.000 0.800 CB 0.835 6 residues pruned to eliminate duplicates Z: 6 10.787 2.014 0.792 0.778 1.000 1.000 CB 1.045 14 residues pruned to eliminate duplicates Z: 8 8.961 1.853 0.770 0.823 0.857 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 9 10.577 1.868 0.507 0.636 1.000 0.500 CB 1.169 6 residues pruned to eliminate duplicates Z: 10 6.535 1.901 0.164 0.516 0.889 0.556 CB 1.089 10 residues pruned to eliminate duplicates Z: 6 3.915 1.884 -0.285 0.334 1.000 0.400 CB 1.559 4 residues pruned to eliminate duplicates Z: 6 3.980 1.769 -0.040 0.529 0.800 0.000 CB 1.272 5 residues pruned to eliminate duplicates Z: 6 5.796 1.946 0.274 0.348 0.800 0.400 CB 1.540 6 residues pruned to eliminate duplicates Z: 14 9.472 2.126 0.139 0.349 0.923 0.385 CB 1.385 13 residues pruned to eliminate duplicates Z: 8 5.969 1.686 0.215 0.599 0.857 0.571 O 1.169 8 residues pruned to eliminate duplicates Z: 11 7.491 1.866 0.127 0.767 0.900 0.600 CB 0.988 20 residues pruned to eliminate duplicates Z: 15 11.386 2.082 0.258 0.498 0.929 0.429 CB 1.254 15 residues pruned to eliminate duplicates Z: 14 10.471 2.003 0.341 0.583 0.923 0.615 CB 1.082 14 residues pruned to eliminate duplicates Z: 10 6.831 1.962 0.239 0.622 0.778 0.556 CB 1.073 10 residues pruned to eliminate duplicates Z: 9 6.457 1.896 0.650 0.624 0.875 0.375 CB 0.742 9 residues pruned to eliminate duplicates Z: 10 6.677 1.945 0.793 0.372 0.556 0.333 CB 1.317 10 residues pruned to eliminate duplicates Z: 9 4.840 1.904 0.236 0.527 0.875 0.375 CB 0.809 9 residues pruned to eliminate duplicates Z: 7 9.365 1.918 0.591 0.800 0.833 0.333 CB 1.156 7 residues pruned to eliminate duplicates Z: 12 8.311 2.080 0.265 0.412 0.818 0.455 CB 1.276 12 residues pruned to eliminate duplicates Z: 24 6.731 1.885 0.223 0.235 0.696 0.348 CB 1.191 24 residues pruned to eliminate duplicates Z: 14 8.685 2.050 0.421 0.416 0.692 0.308 CB 1.304 6 residues pruned to eliminate duplicates Z: 8 7.219 1.864 0.319 0.540 1.000 0.571 CB 1.067 15 residues pruned to eliminate duplicates Z: 8 8.261 1.931 0.332 0.481 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 12 10.287 2.062 0.334 0.420 0.818 0.545 N 1.499 12 residues pruned to eliminate duplicates Z: 14 10.232 1.779 0.349 0.406 0.923 0.615 CB 1.414 14 residues pruned to eliminate duplicates Z: 8 10.051 1.845 0.388 0.837 1.000 0.857 CB 1.110 8 residues pruned to eliminate duplicates Z: 11 11.066 2.094 0.328 0.485 0.800 0.700 N 1.597 11 residues pruned to eliminate duplicates Z: 11 11.327 2.077 0.234 0.496 0.900 0.700 CB 1.559 11 residues pruned to eliminate duplicates Z: 13 13.468 1.982 0.525 0.457 0.833 0.583 CB 1.612 14 residues pruned to eliminate duplicates Z: 6 3.894 1.501 0.396 0.311 0.800 0.400 CA 1.280 6 residues pruned to eliminate duplicates Z: 17 10.309 1.897 0.535 0.358 0.750 0.250 CB 1.375 17 residues pruned to eliminate duplicates Z: 21 11.872 2.010 0.097 0.427 0.900 0.250 CB 1.443 21 residues pruned to eliminate duplicates Z: 11 12.729 1.799 0.477 0.656 1.000 0.600 CB 1.310 18 residues pruned to eliminate duplicates Z: 8 19.404 1.935 0.814 0.842 1.000 0.571 O 1.557 9 residues pruned to eliminate duplicates Z: 11 10.146 1.697 0.587 0.662 0.900 0.300 CB 1.139 11 residues pruned to eliminate duplicates Z: 7 10.072 2.191 0.659 0.580 0.667 0.500 CB 1.572 7 residues pruned to eliminate duplicates Z: 14 8.764 1.965 0.473 0.502 0.692 0.231 CB 1.211 14 residues pruned to eliminate duplicates Z: 18 12.795 2.028 0.436 0.453 0.824 0.412 CB 1.358 18 residues pruned to eliminate duplicates Z: 10 5.685 1.830 0.716 0.555 0.667 0.222 CB 0.858 Z: 12 13.495 1.894 0.783 0.721 0.818 0.273 CB 1.206 22 residues pruned to eliminate duplicates Z: 8 5.181 1.517 0.927 0.446 0.571 0.286 N 1.240 Z: 11 7.208 1.551 0.698 0.687 0.800 0.500 CB 0.911 8 residues pruned to eliminate duplicates Z: 10 7.662 1.539 0.519 0.816 0.889 0.556 CB 0.934 11 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 12 E: 19 F: 8 G: 15 H: 22 I: 12 J: 28 K: 20 L: 6 CC for partial structure against native data = 19.00 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.583, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.729, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.726, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.722, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.718, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.715, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.711, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.709, Connect. = 0.794 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1170 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.565 2.057 0.156 0.497 0.800 0.600 CB 1.595 B: 7 18.268 2.092 1.383 0.875 1.000 1.000 CB 1.088 C: 11 10.154 2.029 0.315 0.505 0.800 0.400 N 1.497 11 residues pruned to eliminate duplicates D: 11 13.256 1.958 0.883 0.821 0.900 0.800 CB 0.956 11 residues pruned to eliminate duplicates E: 6 9.063 1.934 0.463 0.722 0.800 0.600 CB 1.465 F: 7 8.541 1.712 0.561 0.566 1.000 0.333 N 1.224 G: 8 23.669 2.113 1.052 0.863 1.000 0.857 CB 1.514 7 residues pruned to eliminate duplicates H: 8 11.592 1.698 0.564 0.799 1.000 0.571 O 1.270 I: 8 11.662 1.826 0.482 0.783 0.857 0.857 N 1.481 J: 10 9.381 1.804 0.324 0.642 0.778 0.444 O 1.474 6 residues pruned to eliminate duplicates 7 0.732 1.585 0.426 0.306 0.500 0.333 CB 0.328 ? K: 9 15.406 1.928 0.522 0.820 0.875 0.625 CB 1.607 L: 7 8.858 1.794 0.612 0.679 0.833 0.833 CB 1.273 8 residues pruned to eliminate duplicates M: 9 5.149 1.646 0.483 0.314 0.875 0.375 CB 1.047 N: 7 14.896 1.914 1.066 0.750 1.000 0.833 CB 1.230 10 residues pruned to eliminate duplicates O: 10 3.148 1.890 -0.070 0.312 0.778 0.444 CB 0.945 10 residues pruned to eliminate duplicates P: 6 3.165 2.045 -0.096 0.340 1.000 0.600 CB 0.912 Q: 14 10.327 1.574 0.439 0.478 0.923 0.538 N 1.401 9 residues pruned to eliminate duplicates R: 7 6.270 1.950 0.099 0.535 1.000 0.833 CB 1.154 S: 10 14.005 1.818 0.534 0.822 1.000 0.778 O 1.266 9 residues pruned to eliminate duplicates T: 9 18.244 1.967 1.017 0.776 1.000 0.625 CB 1.274 9 residues pruned to eliminate duplicates U: 8 3.833 1.709 0.335 0.632 0.857 0.429 CB 0.655 V: 8 3.365 1.893 -0.320 0.392 0.857 0.714 CB 1.292 W: 7 4.212 1.678 0.360 0.306 0.667 0.333 N 1.403 4 residues pruned to eliminate duplicates X: 9 14.822 1.886 0.329 0.845 1.000 0.875 N 1.554 9 residues pruned to eliminate duplicates Y: 6 11.086 1.812 0.668 0.840 1.000 0.800 N 1.224 6 residues pruned to eliminate duplicates Z: 7 10.136 1.924 0.388 0.686 0.833 0.667 CB 1.567 7 residues pruned to eliminate duplicates Z: 8 4.156 2.035 0.257 0.222 0.714 0.286 CB 1.192 8 residues pruned to eliminate duplicates Z: 6 2.065 1.399 0.399 0.574 0.800 0.600 CB 0.549 Z: 7 7.408 1.610 0.489 0.723 1.000 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 9.476 1.931 0.696 0.651 0.833 0.667 CB 1.231 Z: 10 11.525 1.748 0.558 0.700 1.000 0.556 CB 1.176 7 residues pruned to eliminate duplicates Z: 6 3.008 1.526 0.279 0.596 1.000 0.400 CB 0.628 Z: 7 6.817 1.849 1.013 0.619 0.833 0.333 CB 0.802 Z: 9 9.455 1.786 0.683 0.682 0.750 0.375 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 2.730 1.865 0.437 0.835 1.000 0.800 CB 0.341 6 residues pruned to eliminate duplicates Z: 19 7.897 1.876 0.273 0.293 0.667 0.389 CB 1.475 8 residues pruned to eliminate duplicates Z: 7 5.465 1.650 -0.121 0.843 1.000 0.500 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 8.643 2.049 0.207 0.544 1.000 0.500 CB 1.183 Z: 10 12.870 1.752 0.422 0.833 1.000 0.778 O 1.291 10 residues pruned to eliminate duplicates Z: 6 2.673 1.443 0.689 0.453 0.600 0.400 N 0.858 Z: 9 12.483 1.818 0.549 0.832 1.000 0.625 N 1.176 8 residues pruned to eliminate duplicates Z: 7 9.295 1.729 0.701 0.755 0.833 0.500 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 5.750 1.732 0.348 0.597 0.800 0.400 CB 1.255 Z: 7 2.552 1.895 0.263 0.238 0.833 0.500 CB 0.708 4 residues pruned to eliminate duplicates Z: 7 3.715 1.548 0.635 0.504 0.833 0.167 CB 0.716 Z: 12 4.357 1.836 0.438 0.345 0.727 0.455 CB 0.810 Z: 6 2.936 1.464 0.501 0.644 0.800 0.600 CB 0.653 Z: 9 4.338 1.603 0.601 0.773 0.750 0.375 CB 0.626 6 residues pruned to eliminate duplicates Z: 7 5.170 1.581 0.206 0.751 1.000 0.667 N 0.885 Z: 7 11.649 1.894 0.462 0.826 1.000 0.833 CB 1.296 7 residues pruned to eliminate duplicates 11 1.348 1.416 0.409 0.100 0.400 0.300 CB 0.890 ? Z: 6 6.212 1.863 0.356 0.667 0.800 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 11 3.851 1.750 0.143 0.241 0.600 0.200 N 1.369 11 residues pruned to eliminate duplicates Z: 9 12.032 1.698 0.598 0.705 1.000 0.375 O 1.301 10 residues pruned to eliminate duplicates Z: 14 4.232 1.781 0.051 0.263 0.846 0.538 CB 0.972 21 residues pruned to eliminate duplicates Z: 10 3.535 1.590 0.042 0.461 0.667 0.333 CB 1.110 10 residues pruned to eliminate duplicates Z: 13 6.923 1.677 0.276 0.329 0.917 0.333 CB 1.229 13 residues pruned to eliminate duplicates Z: 13 15.918 1.899 0.753 0.751 0.917 0.583 CB 1.204 10 residues pruned to eliminate duplicates Z: 7 5.856 1.321 0.788 0.568 0.833 0.667 N 1.137 Z: 13 5.627 1.755 0.264 0.287 0.667 0.417 CB 1.396 Z: 6 4.542 1.774 0.162 0.477 0.800 0.600 CB 1.260 Z: 7 5.362 1.919 0.257 0.466 1.000 0.500 CB 0.940 7 residues pruned to eliminate duplicates 6 1.405 1.555 0.712 0.456 0.600 0.400 CB 0.411 ? Z: 6 3.315 1.602 0.074 0.615 0.600 0.600 O 1.288 Z: 13 13.107 1.797 0.514 0.730 0.917 0.583 CB 1.233 13 residues pruned to eliminate duplicates Z: 10 6.545 1.757 0.342 0.373 0.889 0.222 CB 1.192 Z: 9 6.806 1.578 0.542 0.524 0.750 0.375 CB 1.288 Z: 6 3.009 1.306 0.453 0.236 0.800 0.400 O 1.206 6 residues pruned to eliminate duplicates Z: 6 5.466 1.437 0.413 0.682 0.800 0.800 O 1.274 Z: 12 6.664 1.550 0.600 0.413 0.818 0.455 N 1.085 Z: 9 3.267 1.730 0.423 0.201 0.625 0.500 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 2.598 1.667 0.190 0.506 0.800 0.400 CB 0.728 7 1.745 1.763 -0.086 0.132 0.667 0.333 CB 1.049 ? Z: 7 12.106 1.955 0.404 0.868 1.000 0.667 O 1.316 7 residues pruned to eliminate duplicates Z: 9 12.442 1.966 0.496 0.760 0.875 0.375 CB 1.357 9 residues pruned to eliminate duplicates Z: 7 3.044 1.476 0.123 0.570 0.833 0.333 CB 0.841 6 1.465 1.687 -0.162 0.316 0.600 0.400 N 0.946 ? 7 1.757 1.270 0.218 0.290 0.667 0.333 N 0.880 ? Z: 18 8.270 1.846 0.344 0.442 0.706 0.471 CB 1.216 34 residues pruned to eliminate duplicates Z: 12 11.040 1.704 0.395 0.877 1.000 0.727 CB 1.017 Z: 8 4.952 1.487 0.409 0.536 0.857 0.571 N 1.005 Z: 10 5.270 1.885 0.105 0.562 0.889 0.556 CB 0.894 10 residues pruned to eliminate duplicates Z: 11 3.066 1.487 0.510 0.194 0.500 0.100 CB 1.245 Z: 8 4.752 1.587 0.452 0.470 0.857 0.714 CB 0.938 Z: 9 6.083 1.516 0.252 0.568 0.875 0.500 CB 1.213 Z: 8 4.161 1.689 0.581 0.443 0.571 0.143 CB 1.093 Z: 7 2.078 1.518 0.591 0.107 0.500 0.167 CB 1.157 Z: 12 2.772 1.434 0.122 0.315 0.727 0.364 CB 0.876 Using tripeptides from previous cycle as seeds Z: 7 2.191 1.194 0.257 0.446 0.833 0.333 N 0.756 14 residues pruned to eliminate duplicates Z: 8 4.890 1.285 0.895 0.556 0.714 0.143 N 1.006 Z: 6 2.366 1.445 0.602 0.286 0.800 0.200 CB 0.727 6 residues pruned to eliminate duplicates Z: 9 6.692 1.592 0.531 0.514 0.750 0.500 O 1.276 9 residues pruned to eliminate duplicates Z: 8 7.192 1.780 0.532 0.578 0.714 0.571 CB 1.295 8 residues pruned to eliminate duplicates Z: 7 7.457 1.674 0.247 0.758 1.000 0.667 CB 1.160 6 residues pruned to eliminate duplicates Z: 6 4.948 1.643 0.367 0.767 1.000 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 7 2.028 1.514 0.227 0.435 0.833 0.333 CB 0.572 5 residues pruned to eliminate duplicates Z: 8 3.341 1.366 0.543 0.654 0.857 0.286 CB 0.606 7 residues pruned to eliminate duplicates Z: 8 6.175 1.417 0.305 0.683 1.000 0.571 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 3.809 1.371 0.038 0.605 1.000 0.600 CB 1.083 6 residues pruned to eliminate duplicates Z: 9 4.735 1.490 0.207 0.381 1.000 0.250 N 1.057 9 residues pruned to eliminate duplicates Z: 10 16.278 1.841 0.590 0.817 1.000 0.778 O 1.408 8 residues pruned to eliminate duplicates Z: 9 13.582 1.897 0.404 0.801 1.000 0.750 O 1.386 9 residues pruned to eliminate duplicates Z: 10 10.143 1.891 0.425 0.558 0.778 0.556 O 1.525 10 residues pruned to eliminate duplicates Z: 19 9.721 1.883 0.279 0.432 0.778 0.500 CB 1.312 19 residues pruned to eliminate duplicates Z: 9 7.974 1.920 0.273 0.702 0.750 0.500 O 1.279 9 residues pruned to eliminate duplicates Z: 21 11.449 1.868 0.243 0.461 0.950 0.450 CB 1.208 13 residues pruned to eliminate duplicates Z: 10 11.165 1.744 0.338 0.788 1.000 0.556 O 1.239 10 residues pruned to eliminate duplicates Z: 14 11.802 1.824 0.298 0.612 0.846 0.615 CB 1.469 14 residues pruned to eliminate duplicates Z: 18 10.648 1.890 0.265 0.462 0.824 0.529 CB 1.363 17 residues pruned to eliminate duplicates Z: 10 14.158 1.972 0.590 0.726 0.889 0.444 N 1.381 10 residues pruned to eliminate duplicates Z: 20 10.213 1.785 0.277 0.379 0.947 0.474 CB 1.234 18 residues pruned to eliminate duplicates Z: 8 11.577 1.902 0.376 0.645 1.000 0.571 N 1.459 8 residues pruned to eliminate duplicates Z: 8 13.958 1.861 0.606 0.853 0.857 0.714 N 1.522 17 residues pruned to eliminate duplicates Z: 7 12.730 1.953 0.313 0.791 1.000 0.667 N 1.570 7 residues pruned to eliminate duplicates Z: 8 9.523 1.899 0.114 0.630 1.000 0.857 N 1.506 8 residues pruned to eliminate duplicates Z: 11 7.512 1.700 0.407 0.543 0.800 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 7.097 1.859 0.411 0.546 0.833 0.833 CB 1.267 7 residues pruned to eliminate duplicates Z: 9 9.712 2.067 0.287 0.643 0.875 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 11 11.086 1.926 0.217 0.644 0.900 0.800 CB 1.453 11 residues pruned to eliminate duplicates Z: 10 10.648 2.003 0.347 0.569 0.889 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 10 7.815 1.842 0.491 0.365 0.778 0.333 CB 1.409 10 residues pruned to eliminate duplicates Z: 11 10.659 1.942 0.524 0.509 0.900 0.400 CB 1.255 11 residues pruned to eliminate duplicates Z: 11 8.665 1.973 0.317 0.462 0.800 0.300 CB 1.371 11 residues pruned to eliminate duplicates Z: 6 3.908 1.865 0.126 0.467 0.800 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 12 14.429 1.910 0.326 0.635 1.000 0.364 CB 1.513 12 residues pruned to eliminate duplicates Z: 16 12.456 1.696 0.415 0.707 0.867 0.533 N 1.280 16 residues pruned to eliminate duplicates Z: 10 10.460 1.749 0.722 0.853 0.889 0.667 CB 0.963 9 residues pruned to eliminate duplicates Z: 15 14.849 1.817 0.462 0.793 0.929 0.714 CB 1.244 15 residues pruned to eliminate duplicates Z: 13 16.732 1.872 0.626 0.813 1.000 0.667 CB 1.208 14 residues pruned to eliminate duplicates Z: 15 13.464 1.812 0.549 0.795 0.857 0.714 CB 1.155 14 residues pruned to eliminate duplicates Z: 14 17.437 1.844 0.766 0.752 1.000 0.692 CB 1.186 14 residues pruned to eliminate duplicates Z: 8 5.625 1.836 0.545 0.375 0.857 0.571 CB 1.000 6 residues pruned to eliminate duplicates Z: 11 11.824 1.705 0.636 0.762 0.800 0.700 CB 1.328 11 residues pruned to eliminate duplicates Z: 11 11.712 1.958 0.467 0.634 0.800 0.700 CB 1.421 14 residues pruned to eliminate duplicates Z: 10 25.501 2.047 1.333 0.798 0.889 0.667 CB 1.543 12 residues pruned to eliminate duplicates Z: 10 22.219 2.017 1.003 0.827 0.889 0.667 O 1.553 10 residues pruned to eliminate duplicates Z: 9 11.969 1.989 0.708 0.622 0.625 0.625 N 1.775 9 residues pruned to eliminate duplicates Z: 20 12.657 1.848 0.608 0.551 0.895 0.474 CB 1.039 22 residues pruned to eliminate duplicates Z: 11 26.298 2.040 1.076 0.888 1.000 1.000 CB 1.415 21 residues pruned to eliminate duplicates Z: 11 20.501 1.860 0.774 0.853 1.000 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 6 2.530 1.852 -0.156 0.511 0.800 0.800 CB 0.894 Z: 17 14.785 1.879 0.695 0.763 0.875 0.500 CB 1.050 17 residues pruned to eliminate duplicates Z: 13 12.146 1.833 0.852 0.740 0.833 0.417 CB 1.000 13 residues pruned to eliminate duplicates Z: 9 5.011 1.837 0.383 0.478 1.000 0.375 CB 0.713 22 residues pruned to eliminate duplicates Z: 11 7.115 1.797 0.908 0.612 0.900 0.400 CB 0.656 11 residues pruned to eliminate duplicates Z: 17 20.290 1.913 0.713 0.808 1.000 0.812 CB 1.184 17 residues pruned to eliminate duplicates Z: 6 4.116 1.824 0.098 0.449 0.800 0.600 N 1.211 Z: 8 2.684 1.393 0.030 0.482 0.857 0.571 CB 0.840 6 residues pruned to eliminate duplicates Z: 7 10.026 1.928 0.644 0.757 1.000 0.833 CB 1.028 6 residues pruned to eliminate duplicates Z: 6 16.181 2.137 0.781 0.791 1.000 0.800 CB 1.472 6 residues pruned to eliminate duplicates Z: 7 10.449 1.879 0.738 0.786 1.000 0.833 CB 1.016 7 residues pruned to eliminate duplicates Z: 12 12.226 1.900 0.653 0.608 0.818 0.455 CB 1.296 8 residues pruned to eliminate duplicates Z: 10 8.515 1.804 0.635 0.552 0.778 0.556 CB 1.176 10 residues pruned to eliminate duplicates Z: 8 4.309 1.769 0.140 0.350 0.714 0.286 CB 1.331 8 residues pruned to eliminate duplicates Z: 9 6.365 1.715 0.223 0.379 0.875 0.250 CB 1.394 9 residues pruned to eliminate duplicates Z: 11 5.820 2.006 0.114 0.253 0.800 0.400 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 8.037 2.007 0.238 0.166 1.000 0.667 CB 1.619 10 residues pruned to eliminate duplicates Z: 6 5.261 2.169 0.036 0.213 0.800 0.800 CB 1.835 6 residues pruned to eliminate duplicates Z: 9 5.581 2.021 0.176 0.216 0.875 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 12 5.369 1.905 0.312 0.249 0.636 0.273 CB 1.359 26 residues pruned to eliminate duplicates Z: 13 7.668 1.782 0.145 0.529 0.833 0.250 CB 1.265 13 residues pruned to eliminate duplicates Z: 14 9.032 2.004 0.324 0.421 0.846 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 21 8.427 1.940 0.049 0.420 0.800 0.350 CB 1.258 12 residues pruned to eliminate duplicates Z: 7 6.396 1.792 0.566 0.769 1.000 0.667 CB 0.734 7 residues pruned to eliminate duplicates Z: 13 10.331 2.002 0.318 0.542 0.750 0.500 N 1.446 13 residues pruned to eliminate duplicates Z: 9 4.586 1.868 0.201 0.384 0.625 0.375 CB 1.308 9 residues pruned to eliminate duplicates Z: 7 4.831 1.913 0.405 0.472 0.667 0.500 N 1.132 7 residues pruned to eliminate duplicates Z: 15 6.303 1.946 0.270 0.346 0.643 0.286 N 1.253 23 residues pruned to eliminate duplicates Z: 6 4.534 2.027 0.020 0.431 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 8 3.520 1.993 -0.106 0.392 0.714 0.286 CB 1.173 Z: 6 12.121 1.893 0.610 0.807 1.000 1.000 CA 1.360 6 residues pruned to eliminate duplicates Z: 12 10.354 2.033 0.379 0.459 0.818 0.636 CB 1.418 11 residues pruned to eliminate duplicates Z: 8 11.968 1.908 0.248 0.738 1.000 0.571 CB 1.534 8 residues pruned to eliminate duplicates Z: 11 12.581 2.090 0.357 0.503 0.900 0.500 CB 1.554 11 residues pruned to eliminate duplicates Z: 13 10.743 1.926 0.260 0.478 0.917 0.500 CB 1.426 12 residues pruned to eliminate duplicates Z: 6 2.598 1.565 0.086 0.350 0.600 0.000 N 1.340 5 residues pruned to eliminate duplicates Z: 8 10.981 1.863 0.819 0.649 0.857 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 15 6.896 1.806 0.292 0.422 0.714 0.429 CB 1.199 15 residues pruned to eliminate duplicates Z: 11 8.621 1.896 0.329 0.483 0.800 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 8 7.832 1.927 0.763 0.395 0.714 0.286 CB 1.364 8 residues pruned to eliminate duplicates Z: 8 3.943 1.750 0.666 0.525 0.429 0.286 CB 1.164 8 residues pruned to eliminate duplicates Z: 10 6.031 1.642 0.463 0.505 0.778 0.222 CB 1.071 7 residues pruned to eliminate duplicates Z: 7 3.913 1.432 0.473 0.592 0.833 0.333 CB 0.833 7 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 9 D: 12 E: 22 F: 8 G: 14 H: 17 I: 11 J: 12 K: 29 CC for partial structure against native data = 17.97 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.616, Connect. = 0.748 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.765 for dens.mod. cycle 2 = 0.300, Contrast = 0.769, Connect. = 0.786 for dens.mod. cycle 3 = 0.300, Contrast = 0.758, Connect. = 0.789 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.790 for dens.mod. cycle 5 = 0.300, Contrast = 0.743, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.737, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.732, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.727, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.723, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1112 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 264 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.284 1.652 0.609 0.619 0.833 0.500 O 1.197 B: 10 7.879 1.734 0.366 0.529 0.889 0.556 CB 1.213 C: 7 7.990 1.434 0.688 0.660 1.000 0.500 O 1.162 D: 15 5.635 1.613 0.262 0.480 0.786 0.429 CB 0.961 13 residues pruned to eliminate duplicates E: 14 7.274 1.925 0.270 0.359 0.846 0.462 CB 1.135 F: 9 9.263 2.118 0.386 0.444 0.750 0.500 CB 1.576 G: 10 17.337 1.752 0.909 0.851 0.889 0.667 N 1.438 7 residues pruned to eliminate duplicates H: 8 12.145 1.991 0.526 0.744 0.857 0.429 CB 1.417 I: 7 6.082 1.806 1.047 0.748 0.500 0.333 CB 1.076 7 residues pruned to eliminate duplicates J: 20 11.670 1.898 0.281 0.434 0.842 0.474 CB 1.401 13 residues pruned to eliminate duplicates K: 10 9.270 1.926 0.309 0.740 1.000 0.444 CB 0.989 L: 7 8.883 1.963 0.341 0.830 0.833 0.667 CB 1.243 7 residues pruned to eliminate duplicates M: 6 4.473 1.526 0.328 0.657 0.800 0.800 N 1.066 N: 11 11.029 1.959 0.373 0.790 0.800 0.800 CB 1.256 9 residues pruned to eliminate duplicates O: 8 14.410 1.953 0.841 0.700 0.857 0.286 N 1.472 8 residues pruned to eliminate duplicates P: 9 9.015 1.871 0.396 0.646 0.875 0.375 CB 1.218 9 residues pruned to eliminate duplicates Q: 6 5.100 1.716 0.423 0.569 0.600 0.600 O 1.457 R: 8 14.657 2.010 0.646 0.840 0.857 0.429 O 1.458 8 residues pruned to eliminate duplicates S: 8 8.496 1.854 0.568 0.797 0.714 0.571 CB 1.192 8 residues pruned to eliminate duplicates T: 6 14.294 2.091 0.732 0.740 0.800 0.600 O 1.780 6 residues pruned to eliminate duplicates U: 10 10.097 1.712 0.485 0.667 0.889 0.556 O 1.276 10 residues pruned to eliminate duplicates V: 13 7.166 1.885 0.281 0.379 0.750 0.417 CB 1.299 15 residues pruned to eliminate duplicates W: 10 15.985 1.806 0.505 0.850 1.000 0.667 CB 1.453 18 residues pruned to eliminate duplicates X: 11 7.676 1.615 0.731 0.504 0.800 0.400 CB 1.082 Y: 7 5.717 1.959 0.152 0.832 1.000 0.833 CB 0.776 Z: 7 10.064 1.956 0.381 0.739 0.833 0.667 CB 1.474 7 residues pruned to eliminate duplicates Z: 6 4.580 1.832 0.142 0.666 0.600 0.400 O 1.399 Z: 6 13.047 2.176 0.331 0.812 1.000 0.800 CB 1.536 9 residues pruned to eliminate duplicates Z: 10 12.431 1.822 0.407 0.865 1.000 0.889 CB 1.184 10 residues pruned to eliminate duplicates Z: 8 5.483 1.774 0.403 0.383 0.714 0.571 N 1.321 Z: 6 2.141 1.900 -0.072 0.311 0.600 0.600 O 1.116 Z: 7 10.782 2.031 0.637 0.795 0.833 0.667 CB 1.227 7 residues pruned to eliminate duplicates Z: 6 5.704 1.776 0.418 0.749 1.000 0.600 CB 0.811 Z: 8 7.746 1.381 0.755 0.764 0.857 0.571 CB 1.115 Z: 6 14.790 2.098 0.513 0.851 1.000 0.600 CB 1.542 6 residues pruned to eliminate duplicates Z: 12 4.168 1.537 -0.054 0.437 0.909 0.182 CB 1.014 Z: 8 4.987 1.903 0.059 0.304 0.857 0.286 CB 1.357 8 residues pruned to eliminate duplicates Z: 6 4.008 1.273 0.707 0.631 0.800 0.600 CA 0.912 Z: 7 5.641 1.694 0.523 0.775 0.667 0.667 O 1.049 7 residues pruned to eliminate duplicates Z: 6 2.214 1.303 0.583 0.568 0.800 0.400 N 0.562 Z: 10 4.340 1.784 0.143 0.390 0.778 0.333 CB 1.025 Z: 11 15.540 1.734 0.598 0.745 1.000 0.400 CB 1.424 17 residues pruned to eliminate duplicates Z: 7 7.193 1.892 0.271 0.474 1.000 0.667 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 4.742 1.794 0.046 0.363 0.833 0.333 C 1.435 Z: 16 8.224 1.808 0.328 0.361 0.800 0.267 CB 1.284 Z: 8 6.829 1.746 0.489 0.728 0.857 0.429 N 0.944 8 residues pruned to eliminate duplicates Z: 7 4.674 1.728 0.659 0.372 0.667 0.500 O 1.145 Z: 9 11.221 1.868 0.636 0.755 0.875 0.625 CB 1.183 9 residues pruned to eliminate duplicates Z: 8 6.632 1.608 0.414 0.797 1.000 0.571 CB 0.850 Z: 17 11.137 1.716 0.394 0.422 0.938 0.312 N 1.346 Z: 7 3.470 1.533 0.474 0.320 0.667 0.500 N 1.148 Z: 7 3.786 1.699 -0.065 0.597 1.000 0.333 CB 0.887 Z: 6 2.786 1.465 0.052 0.441 0.800 0.600 CB 1.074 Z: 19 7.651 1.905 0.325 0.361 0.778 0.333 CB 1.067 19 residues pruned to eliminate duplicates Z: 10 7.493 1.612 0.642 0.649 0.778 0.556 CB 1.056 10 residues pruned to eliminate duplicates Z: 8 5.771 1.857 -0.076 0.765 1.000 0.429 CB 1.005 6 residues pruned to eliminate duplicates Z: 8 12.393 1.882 0.618 0.882 1.000 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 8 4.544 1.561 0.412 0.698 0.714 0.571 CB 0.911 8 residues pruned to eliminate duplicates 6 1.152 1.143 0.723 0.288 0.600 0.400 CB 0.553 ? Z: 11 7.491 1.608 0.397 0.725 0.800 0.500 CB 1.075 11 residues pruned to eliminate duplicates Z: 7 4.993 2.022 0.292 0.139 0.833 0.333 CB 1.465 5 residues pruned to eliminate duplicates Z: 7 3.231 1.643 0.409 0.226 0.667 0.333 N 1.178 Z: 11 10.755 1.713 0.260 0.852 0.900 0.600 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 2.819 1.429 0.515 0.310 0.800 0.400 N 0.899 Z: 7 3.121 1.545 -0.021 0.239 1.000 0.333 O 1.139 7 residues pruned to eliminate duplicates Z: 8 6.743 1.850 0.392 0.516 0.714 0.429 N 1.363 8 residues pruned to eliminate duplicates Z: 10 4.547 1.836 0.401 0.415 0.889 0.556 CB 0.724 10 residues pruned to eliminate duplicates Z: 11 4.527 1.526 0.279 0.327 0.800 0.200 CB 1.109 Z: 11 13.767 1.825 0.584 0.689 1.000 0.400 CB 1.266 12 residues pruned to eliminate duplicates 6 1.881 1.616 0.111 0.299 0.600 0.400 O 0.977 ? Z: 8 9.350 1.834 0.805 0.659 0.714 0.429 N 1.289 8 residues pruned to eliminate duplicates Z: 12 11.584 1.918 0.316 0.581 0.909 0.545 N 1.408 12 residues pruned to eliminate duplicates Z: 6 5.688 1.571 0.558 0.772 0.800 0.600 CB 1.021 Z: 9 9.356 1.920 0.452 0.675 0.875 0.500 CB 1.154 8 residues pruned to eliminate duplicates Z: 7 5.846 1.908 0.266 0.762 1.000 0.500 CB 0.783 7 residues pruned to eliminate duplicates Z: 10 2.765 1.717 0.175 0.316 0.667 0.222 CB 0.840 Z: 6 3.270 1.713 -0.200 0.607 1.000 0.800 N 0.964 Z: 6 4.788 1.250 0.428 0.762 1.000 0.600 N 0.950 Z: 13 7.298 1.772 0.369 0.328 0.750 0.500 CB 1.398 6 residues pruned to eliminate duplicates Z: 9 2.201 1.568 0.031 0.274 0.625 0.500 CB 0.995 Z: 12 6.394 1.826 0.194 0.531 0.636 0.455 O 1.348 12 residues pruned to eliminate duplicates Z: 6 3.874 1.609 0.518 0.538 0.600 0.600 N 1.138 Z: 10 8.451 1.644 0.401 0.749 0.889 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 8 2.344 1.678 0.166 0.284 0.714 0.429 CB 0.809 Z: 6 2.202 1.566 0.252 0.269 0.600 0.600 N 1.089 Z: 6 6.438 1.873 0.596 0.825 1.000 0.800 CB 0.726 6 residues pruned to eliminate duplicates Z: 8 3.774 1.497 0.530 0.229 0.714 0.429 O 1.196 Z: 10 8.352 1.892 0.343 0.723 0.889 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 9 8.328 1.890 0.137 0.804 1.000 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 18 3.931 1.587 0.381 0.189 0.647 0.353 CB 0.976 6 1.868 1.411 0.206 0.445 0.800 0.600 CB 0.649 ? Z: 7 3.115 1.584 0.394 0.666 0.833 0.500 CB 0.593 5 residues pruned to eliminate duplicates Z: 7 6.026 1.582 0.643 0.750 1.000 0.667 CB 0.757 8 residues pruned to eliminate duplicates Z: 11 4.011 1.726 0.185 0.361 0.600 0.200 CB 1.201 11 residues pruned to eliminate duplicates Z: 10 4.139 1.759 0.078 0.350 0.889 0.333 CB 0.963 11 residues pruned to eliminate duplicates Z: 12 3.959 1.555 0.405 0.338 0.636 0.273 CB 1.025 6 residues pruned to eliminate duplicates Z: 6 2.847 1.497 0.416 0.669 0.600 0.600 O 0.856 6 residues pruned to eliminate duplicates Z: 6 2.540 1.772 0.654 0.232 0.600 0.200 CB 0.883 Z: 17 8.116 1.793 0.457 0.402 0.875 0.562 CB 0.985 17 residues pruned to eliminate duplicates Z: 6 4.204 1.489 0.529 0.608 0.800 0.400 CB 0.932 6 residues pruned to eliminate duplicates Z: 7 2.830 1.444 0.268 0.360 0.833 0.667 N 0.881 Using tripeptides from previous cycle as seeds Z: 7 4.510 1.857 0.310 0.184 0.833 0.000 CB 1.328 7 residues pruned to eliminate duplicates Z: 13 6.463 1.759 0.256 0.397 0.750 0.167 CB 1.255 13 residues pruned to eliminate duplicates Z: 9 4.282 1.711 0.275 0.523 0.750 0.250 N 0.905 Z: 10 7.996 1.767 0.294 0.642 0.889 0.333 CB 1.148 19 residues pruned to eliminate duplicates Z: 7 10.296 1.906 0.618 0.702 0.833 0.500 CB 1.361 7 residues pruned to eliminate duplicates Z: 9 5.733 1.914 0.078 0.547 0.875 0.375 CB 1.071 9 residues pruned to eliminate duplicates Z: 17 9.304 1.819 0.320 0.447 0.812 0.562 CB 1.260 12 residues pruned to eliminate duplicates Z: 11 10.811 1.807 0.447 0.667 0.800 0.400 CB 1.401 Z: 6 2.419 1.677 0.341 0.264 0.600 0.200 CB 1.049 16 residues pruned to eliminate duplicates Z: 8 7.840 1.611 0.545 0.711 0.857 0.429 CB 1.147 11 residues pruned to eliminate duplicates Z: 7 8.295 1.531 0.481 0.742 1.000 1.000 N 1.202 7 residues pruned to eliminate duplicates Z: 6 5.488 1.531 0.264 0.728 1.000 0.600 CB 1.033 15 residues pruned to eliminate duplicates Z: 8 4.448 1.428 0.447 0.493 0.857 0.286 CB 0.956 8 residues pruned to eliminate duplicates Z: 6 3.810 1.535 0.075 0.393 1.000 0.400 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 3.682 1.546 0.295 0.435 1.000 0.333 N 0.803 7 residues pruned to eliminate duplicates Z: 13 3.649 1.431 0.487 0.215 0.667 0.167 CB 1.039 10 residues pruned to eliminate duplicates Z: 6 5.613 1.414 0.390 0.670 1.000 0.400 N 1.092 8 residues pruned to eliminate duplicates Z: 11 13.393 1.853 0.393 0.610 0.900 0.500 N 1.642 12 residues pruned to eliminate duplicates Z: 10 16.691 2.119 0.482 0.771 0.889 0.667 N 1.567 11 residues pruned to eliminate duplicates Z: 11 13.516 1.979 0.319 0.688 0.800 0.500 O 1.723 11 residues pruned to eliminate duplicates Z: 11 11.096 2.096 0.164 0.633 0.800 0.500 CB 1.586 11 residues pruned to eliminate duplicates Z: 13 11.949 1.967 0.250 0.638 0.917 0.583 CB 1.345 13 residues pruned to eliminate duplicates Z: 13 11.411 1.999 0.195 0.574 0.833 0.417 CB 1.542 13 residues pruned to eliminate duplicates Z: 9 14.184 2.093 0.317 0.792 0.875 0.750 N 1.610 9 residues pruned to eliminate duplicates Z: 11 14.307 2.096 0.276 0.662 0.900 0.600 CB 1.617 11 residues pruned to eliminate duplicates Z: 19 11.103 1.907 0.288 0.494 0.833 0.444 CB 1.286 19 residues pruned to eliminate duplicates Z: 21 12.281 1.941 0.349 0.423 0.900 0.350 CB 1.263 19 residues pruned to eliminate duplicates Z: 9 13.674 1.867 0.345 0.710 1.000 0.625 O 1.591 9 residues pruned to eliminate duplicates Z: 15 11.042 1.878 0.369 0.522 0.929 0.429 CB 1.210 15 residues pruned to eliminate duplicates Z: 10 5.497 1.766 0.273 0.289 1.000 0.222 CB 1.033 10 residues pruned to eliminate duplicates Z: 10 4.685 1.735 0.133 0.329 0.889 0.333 CB 1.078 11 residues pruned to eliminate duplicates Z: 6 2.157 1.752 0.209 0.169 0.600 0.400 CB 1.133 6 residues pruned to eliminate duplicates Z: 9 4.372 1.771 0.064 0.344 0.875 0.625 N 1.112 10 residues pruned to eliminate duplicates Z: 8 13.710 1.903 0.691 0.729 0.857 0.429 CB 1.528 8 residues pruned to eliminate duplicates Z: 8 14.585 1.956 0.632 0.816 0.857 0.571 CB 1.530 8 residues pruned to eliminate duplicates Z: 9 9.914 1.975 0.557 0.604 0.750 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 8 17.104 2.045 0.632 0.707 1.000 0.714 CB 1.605 8 residues pruned to eliminate duplicates Z: 8 12.548 2.069 0.407 0.696 0.857 0.714 CB 1.589 8 residues pruned to eliminate duplicates Z: 10 5.685 1.570 0.956 0.430 0.889 0.667 CB 0.747 10 residues pruned to eliminate duplicates Z: 7 9.146 1.949 0.534 0.722 1.000 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 12 8.618 1.907 0.281 0.510 0.909 0.545 CB 1.159 13 residues pruned to eliminate duplicates Z: 12 9.458 1.862 0.506 0.742 0.909 0.636 CB 0.901 12 residues pruned to eliminate duplicates Z: 10 10.443 1.962 0.442 0.631 0.889 0.556 CB 1.224 10 residues pruned to eliminate duplicates Z: 11 8.519 1.908 0.382 0.648 0.800 0.400 CB 1.112 10 residues pruned to eliminate duplicates Z: 13 12.691 1.863 0.556 0.766 0.917 0.500 CB 1.090 10 residues pruned to eliminate duplicates Z: 13 14.415 1.852 0.585 0.745 0.917 0.667 CB 1.242 14 residues pruned to eliminate duplicates Z: 11 13.875 1.941 0.821 0.775 0.800 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 13 14.565 1.861 0.656 0.764 0.917 0.417 CB 1.177 14 residues pruned to eliminate duplicates Z: 11 14.528 1.914 0.652 0.740 1.000 0.700 CB 1.172 11 residues pruned to eliminate duplicates Z: 12 10.119 1.876 0.543 0.673 0.818 0.545 CB 1.099 12 residues pruned to eliminate duplicates Z: 7 13.023 2.205 0.705 0.670 0.667 0.667 CB 1.813 7 residues pruned to eliminate duplicates Z: 12 20.183 1.913 0.904 0.601 1.000 0.636 CB 1.517 10 residues pruned to eliminate duplicates Z: 7 18.511 2.100 0.812 0.783 1.000 0.500 CB 1.547 7 residues pruned to eliminate duplicates Z: 9 21.110 1.978 1.075 0.863 0.750 0.625 CA 1.778 9 residues pruned to eliminate duplicates Z: 11 18.956 1.763 0.765 0.806 1.000 0.800 CB 1.475 11 residues pruned to eliminate duplicates Z: 14 14.962 1.929 0.767 0.634 0.769 0.462 CB 1.395 12 residues pruned to eliminate duplicates Z: 13 22.274 1.838 0.846 0.817 1.000 0.750 CB 1.439 14 residues pruned to eliminate duplicates Z: 12 22.766 1.789 1.019 0.785 1.000 0.545 CB 1.479 12 residues pruned to eliminate duplicates Z: 14 9.834 1.810 0.490 0.541 0.769 0.538 CB 1.263 10 residues pruned to eliminate duplicates Z: 13 5.665 1.794 0.513 0.400 0.750 0.417 CB 0.893 11 residues pruned to eliminate duplicates Z: 17 22.133 1.846 1.034 0.767 0.938 0.625 CB 1.241 19 residues pruned to eliminate duplicates Z: 12 8.173 1.744 0.776 0.389 1.000 0.364 CB 0.896 9 residues pruned to eliminate duplicates Z: 13 12.370 1.821 0.928 0.652 0.833 0.500 CB 1.059 21 residues pruned to eliminate duplicates Z: 11 13.832 1.785 1.151 0.656 0.900 0.400 CB 1.095 11 residues pruned to eliminate duplicates Z: 8 2.243 1.533 0.102 0.320 0.714 0.714 CB 0.857 Z: 9 6.137 1.427 0.548 0.561 0.875 0.500 N 1.058 8 residues pruned to eliminate duplicates Z: 11 6.599 1.331 0.425 0.610 0.900 0.400 CB 1.101 9 residues pruned to eliminate duplicates Z: 7 6.084 1.384 0.451 0.602 1.000 0.500 C 1.122 6 residues pruned to eliminate duplicates Z: 6 5.926 1.347 0.627 0.742 1.000 1.000 O 0.973 Z: 6 8.929 1.864 0.733 0.862 1.000 1.000 CB 0.908 6 residues pruned to eliminate duplicates Z: 7 8.581 1.818 0.503 0.790 1.000 0.833 CB 0.994 6 residues pruned to eliminate duplicates Z: 9 9.601 1.928 0.310 0.622 1.000 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 6 7.465 2.044 0.362 0.397 0.800 0.800 CA 1.671 Z: 8 5.514 1.680 0.253 0.314 0.857 0.429 CA 1.419 4 residues pruned to eliminate duplicates Z: 10 7.312 1.854 0.200 0.528 0.778 0.222 CB 1.370 10 residues pruned to eliminate duplicates Z: 15 8.691 1.971 0.105 0.460 0.786 0.500 CB 1.414 22 residues pruned to eliminate duplicates Z: 6 6.622 1.851 0.746 0.534 0.800 0.000 CB 1.107 6 residues pruned to eliminate duplicates Z: 8 4.399 1.765 0.504 0.593 0.714 0.286 CB 0.802 7 residues pruned to eliminate duplicates Z: 8 7.547 1.778 0.335 0.737 1.000 0.429 CB 0.972 10 residues pruned to eliminate duplicates Z: 6 7.318 1.809 0.655 0.748 0.800 0.800 CB 1.095 5 residues pruned to eliminate duplicates Z: 10 6.387 1.649 0.482 0.568 0.778 0.556 N 1.048 9 residues pruned to eliminate duplicates Z: 9 7.854 1.812 0.365 0.646 0.875 0.375 CB 1.119 10 residues pruned to eliminate duplicates Z: 7 13.002 2.108 0.339 0.679 1.000 0.500 CB 1.596 9 residues pruned to eliminate duplicates Z: 7 10.662 2.006 0.378 0.669 0.833 0.500 CB 1.616 7 residues pruned to eliminate duplicates Z: 15 7.726 2.016 0.221 0.339 0.714 0.500 CB 1.399 15 residues pruned to eliminate duplicates Z: 13 8.932 2.149 0.179 0.410 0.750 0.500 CB 1.491 10 residues pruned to eliminate duplicates Z: 7 12.083 2.107 0.180 0.702 1.000 0.833 CB 1.651 7 residues pruned to eliminate duplicates Z: 9 9.124 2.183 0.101 0.620 0.875 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 19 9.486 2.043 0.187 0.350 0.778 0.444 CB 1.395 18 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 18 D: 12 E: 24 F: 8 G: 12 H: 18 I: 9 J: 15 K: 11 CC for partial structure against native data = 20.17 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.643, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.783, Connect. = 0.784 for dens.mod. cycle 3 = 0.300, Contrast = 0.770, Connect. = 0.787 for dens.mod. cycle 4 = 0.300, Contrast = 0.764, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.755, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.792 for dens.mod. cycle 7 = 0.300, Contrast = 0.744, Connect. = 0.793 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.734, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1139 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 272 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 21.538 2.033 0.594 0.852 0.929 0.786 CB 1.415 B: 7 11.126 1.971 0.083 0.867 1.000 0.833 CB 1.557 C: 11 12.021 1.741 0.777 0.730 1.000 0.300 CB 0.999 7 residues pruned to eliminate duplicates D: 8 3.651 1.777 0.290 0.303 0.571 0.429 CB 1.311 E: 8 18.936 2.182 0.507 0.806 1.000 0.857 CB 1.668 8 residues pruned to eliminate duplicates F: 8 9.957 2.007 0.614 0.816 0.714 0.571 CB 1.236 G: 8 7.737 1.752 0.613 0.742 0.857 0.429 CB 0.972 9 residues pruned to eliminate duplicates 6 1.927 1.555 1.042 0.298 0.600 0.400 CB 0.567 ? H: 8 14.172 1.823 1.077 0.811 1.000 0.714 CB 1.079 7 residues pruned to eliminate duplicates I: 10 11.466 1.938 0.457 0.785 0.889 0.556 CB 1.185 J: 10 11.478 2.008 0.232 0.550 0.889 0.444 CB 1.657 K: 11 14.931 1.976 0.561 0.731 0.800 0.300 N 1.554 11 residues pruned to eliminate duplicates L: 11 7.442 1.818 0.360 0.841 1.000 0.700 CB 0.709 M: 9 9.990 1.713 0.907 0.796 0.875 0.500 N 0.953 N: 12 12.734 1.828 0.352 0.855 0.818 0.545 CB 1.401 10 residues pruned to eliminate duplicates O: 8 12.156 1.964 0.664 0.853 0.857 0.714 CB 1.212 8 residues pruned to eliminate duplicates P: 14 24.184 2.055 0.983 0.853 0.846 0.769 CB 1.438 14 residues pruned to eliminate duplicates Q: 9 10.859 1.848 0.442 0.775 0.875 0.500 CB 1.292 9 residues pruned to eliminate duplicates R: 13 22.664 2.058 0.725 0.771 0.917 0.583 CB 1.581 13 residues pruned to eliminate duplicates S: 10 12.457 1.894 0.547 0.853 0.889 0.778 CB 1.178 8 residues pruned to eliminate duplicates T: 21 9.916 1.884 0.293 0.400 0.750 0.350 CB 1.348 10 residues pruned to eliminate duplicates U: 9 5.068 1.915 0.072 0.448 0.625 0.500 CB 1.473 9 residues pruned to eliminate duplicates V: 10 4.814 1.905 0.177 0.364 0.667 0.333 CB 1.242 W: 8 16.272 1.903 1.051 0.807 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates X: 12 10.526 1.658 0.351 0.842 1.000 0.727 CB 1.056 Y: 10 8.101 1.723 0.524 0.660 0.778 0.667 O 1.140 10 residues pruned to eliminate duplicates Z: 7 4.903 1.583 -0.003 0.501 1.000 0.500 N 1.268 Z: 7 9.747 2.087 0.008 0.580 1.000 0.667 CA 1.751 7 residues pruned to eliminate duplicates Z: 9 10.485 1.884 0.341 0.765 0.875 0.750 O 1.325 9 residues pruned to eliminate duplicates Z: 9 11.226 1.930 0.947 0.680 0.750 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 13 16.753 1.919 0.891 0.542 0.917 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 10 8.320 1.756 0.408 0.815 0.889 0.667 CB 0.960 10 residues pruned to eliminate duplicates Z: 7 5.874 2.005 0.143 0.288 0.833 0.667 CB 1.593 Z: 9 13.392 1.945 0.720 0.523 0.875 0.375 CB 1.581 9 residues pruned to eliminate duplicates Z: 10 4.972 1.425 0.707 0.380 0.667 0.556 N 1.162 Z: 8 9.419 1.808 0.289 0.838 1.000 0.857 N 1.142 8 residues pruned to eliminate duplicates Z: 8 12.381 1.804 1.082 0.785 0.857 0.571 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 3.804 1.427 0.131 0.869 1.000 0.800 O 0.770 Z: 11 11.038 2.129 0.035 0.625 0.900 0.500 CB 1.566 11 residues pruned to eliminate duplicates Z: 9 5.289 1.973 0.095 0.436 0.750 0.250 CB 1.233 9 residues pruned to eliminate duplicates Z: 9 3.791 1.843 0.108 0.484 0.750 0.625 CB 0.889 Z: 7 6.488 1.543 0.533 0.422 1.000 0.667 N 1.215 Z: 12 13.834 1.905 0.198 0.888 1.000 0.818 CB 1.317 12 residues pruned to eliminate duplicates Z: 15 4.237 1.700 0.142 0.350 0.714 0.429 CB 0.961 8 residues pruned to eliminate duplicates Z: 7 3.549 2.042 0.161 0.273 0.500 0.167 CB 1.583 8 residues pruned to eliminate duplicates Z: 17 25.416 1.947 0.766 0.830 1.000 0.812 CB 1.389 16 residues pruned to eliminate duplicates Z: 10 10.952 1.720 0.353 0.831 1.000 0.889 CB 1.178 10 residues pruned to eliminate duplicates Z: 9 7.941 1.693 0.249 0.580 1.000 0.625 N 1.229 Z: 8 3.795 1.632 0.202 0.281 0.857 0.286 CB 1.093 Z: 11 3.866 1.640 0.560 0.339 0.500 0.400 CB 1.138 Z: 10 5.207 1.932 0.102 0.411 0.778 0.222 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 3.123 1.500 0.616 0.492 0.600 0.600 CB 0.968 Z: 12 15.932 1.998 0.727 0.656 0.727 0.545 CB 1.655 12 residues pruned to eliminate duplicates Z: 9 3.091 1.766 0.093 0.229 0.625 0.375 CB 1.243 Z: 6 3.410 1.228 0.507 0.528 1.000 0.400 CB 0.802 Z: 7 2.118 1.639 0.189 0.404 0.500 0.167 CB 0.981 Z: 11 11.173 2.042 0.361 0.473 0.900 0.400 CB 1.452 11 residues pruned to eliminate duplicates Z: 6 3.600 1.766 -0.135 0.832 1.000 0.400 CB 0.791 6 residues pruned to eliminate duplicates Z: 14 12.653 1.902 0.712 0.493 0.846 0.615 CB 1.283 14 residues pruned to eliminate duplicates Z: 9 16.214 1.967 0.397 0.893 1.000 1.000 CB 1.498 9 residues pruned to eliminate duplicates Z: 20 7.271 1.747 0.389 0.274 0.737 0.211 CB 1.205 10 residues pruned to eliminate duplicates Z: 8 10.007 2.138 0.542 0.471 0.857 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 11.662 1.606 0.577 0.780 1.000 0.500 O 1.272 9 residues pruned to eliminate duplicates 6 1.634 1.533 0.724 0.118 0.400 0.200 CB 1.120 ? Z: 7 3.982 1.585 0.109 0.517 0.833 0.333 CB 1.091 7 residues pruned to eliminate duplicates Z: 8 5.121 1.857 0.389 0.332 0.714 0.571 CB 1.262 Z: 7 5.059 1.502 0.759 0.817 1.000 0.833 CB 0.594 Z: 15 25.839 2.013 0.824 0.772 1.000 0.571 CB 1.478 17 residues pruned to eliminate duplicates Z: 7 2.922 1.847 -0.087 0.822 1.000 0.833 CB 0.535 Z: 7 3.486 1.664 0.302 0.347 0.833 0.500 CB 0.930 Z: 9 17.892 2.080 0.471 0.816 1.000 0.875 CB 1.572 9 residues pruned to eliminate duplicates Z: 7 4.266 1.585 0.843 0.493 0.833 0.333 CB 0.721 Z: 7 5.782 1.582 0.378 0.365 1.000 0.833 N 1.252 Z: 8 3.176 1.899 -0.017 0.213 0.714 0.429 O 1.264 8 residues pruned to eliminate duplicates Z: 9 3.588 1.833 0.389 0.285 0.625 0.500 CB 1.015 9 residues pruned to eliminate duplicates Z: 12 11.908 1.788 0.556 0.800 0.818 0.727 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 6.552 1.687 0.470 0.453 1.000 0.600 CB 1.240 Z: 10 3.916 1.504 0.507 0.308 0.778 0.444 CB 0.917 Z: 6 4.482 1.163 0.726 0.786 1.000 0.800 N 0.776 Z: 6 2.675 1.712 0.098 0.538 0.600 0.400 CB 1.022 Z: 26 10.419 1.646 0.280 0.364 0.880 0.360 CB 1.300 23 residues pruned to eliminate duplicates Z: 18 7.642 1.800 0.467 0.345 0.706 0.294 CB 1.177 30 residues pruned to eliminate duplicates Z: 6 5.339 1.582 0.958 0.315 0.800 0.400 CB 1.182 Z: 6 5.834 2.027 0.741 0.566 0.600 0.600 N 1.157 6 residues pruned to eliminate duplicates Z: 6 4.130 1.959 0.150 0.510 0.800 0.600 CB 1.015 7 1.666 1.513 -0.037 0.219 0.500 0.500 CB 1.298 ? Z: 9 2.783 1.682 -0.077 0.268 0.625 0.375 O 1.321 Using tripeptides from previous cycle as seeds Z: 6 4.999 1.303 0.793 0.571 1.000 0.200 CB 0.894 Z: 6 5.939 2.145 0.091 0.361 0.800 0.800 CB 1.649 7 residues pruned to eliminate duplicates Z: 6 3.666 1.699 0.127 0.340 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 10 7.960 2.067 0.099 0.560 0.778 0.222 CB 1.416 10 residues pruned to eliminate duplicates Z: 12 8.647 2.007 0.137 0.459 0.909 0.364 CB 1.311 11 residues pruned to eliminate duplicates Z: 10 7.633 1.753 0.306 0.695 0.889 0.556 CB 1.046 10 residues pruned to eliminate duplicates Z: 18 5.786 1.797 0.322 0.216 0.647 0.176 CB 1.274 18 residues pruned to eliminate duplicates Z: 15 6.856 1.894 0.227 0.377 0.714 0.214 CB 1.259 15 residues pruned to eliminate duplicates Z: 19 8.135 1.859 0.342 0.379 0.722 0.333 CB 1.211 19 residues pruned to eliminate duplicates Z: 7 4.001 1.765 0.925 0.195 0.667 0.333 N 1.038 7 residues pruned to eliminate duplicates Z: 9 12.909 1.835 0.913 0.563 1.000 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 10 12.552 1.811 0.460 0.749 1.000 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 12 6.990 1.685 0.701 0.312 0.818 0.364 CB 1.106 12 residues pruned to eliminate duplicates Z: 11 7.997 1.624 0.346 0.391 0.900 0.400 N 1.444 18 residues pruned to eliminate duplicates Z: 7 6.504 1.596 0.321 0.759 1.000 0.333 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 5.995 1.467 0.673 0.539 0.714 0.286 N 1.244 8 residues pruned to eliminate duplicates Z: 10 4.108 1.512 0.273 0.379 0.889 0.444 CB 0.910 Z: 10 5.563 1.399 0.230 0.530 0.889 0.333 CB 1.178 20 residues pruned to eliminate duplicates Z: 8 6.013 1.602 0.438 0.498 0.857 0.143 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 2.837 1.627 0.406 0.262 0.500 0.375 N 1.151 Z: 8 4.569 1.496 -0.024 0.648 1.000 0.429 CB 1.030 9 residues pruned to eliminate duplicates Z: 6 2.928 1.486 0.046 0.659 0.600 0.400 CB 1.211 6 residues pruned to eliminate duplicates Z: 13 11.780 1.872 0.263 0.570 0.917 0.500 CB 1.466 13 residues pruned to eliminate duplicates Z: 15 12.036 1.904 0.339 0.517 0.857 0.286 CB 1.448 33 residues pruned to eliminate duplicates Z: 11 16.560 2.065 0.288 0.737 0.900 0.500 O 1.769 11 residues pruned to eliminate duplicates Z: 12 15.927 2.020 0.161 0.680 1.000 0.636 CB 1.736 12 residues pruned to eliminate duplicates Z: 12 16.699 2.135 0.244 0.718 0.909 0.818 CB 1.712 12 residues pruned to eliminate duplicates Z: 12 16.069 2.148 0.306 0.637 0.909 0.364 CB 1.672 12 residues pruned to eliminate duplicates Z: 13 14.939 2.083 0.128 0.733 0.917 0.750 CB 1.624 13 residues pruned to eliminate duplicates Z: 13 12.704 2.034 0.112 0.676 0.917 0.833 CB 1.504 13 residues pruned to eliminate duplicates Z: 14 10.857 2.034 -0.008 0.592 0.846 0.538 CB 1.615 14 residues pruned to eliminate duplicates Z: 13 11.514 2.030 0.123 0.682 0.833 0.667 CB 1.481 13 residues pruned to eliminate duplicates Z: 14 12.542 2.039 0.202 0.599 0.846 0.462 CB 1.527 14 residues pruned to eliminate duplicates Z: 18 10.173 1.897 0.226 0.458 0.824 0.353 CB 1.344 18 residues pruned to eliminate duplicates Z: 20 11.741 1.985 0.095 0.472 0.947 0.526 CB 1.345 21 residues pruned to eliminate duplicates Z: 9 12.968 1.852 0.586 0.769 0.875 0.375 CB 1.406 7 residues pruned to eliminate duplicates Z: 9 15.762 1.889 0.955 0.818 0.875 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 17.625 2.146 1.008 0.818 1.000 0.800 CB 1.388 7 residues pruned to eliminate duplicates Z: 7 11.847 2.012 0.378 0.726 1.000 0.000 N 1.423 7 residues pruned to eliminate duplicates Z: 10 7.303 1.799 0.695 0.435 0.889 0.222 CB 0.960 10 residues pruned to eliminate duplicates Z: 17 16.884 1.993 0.741 0.569 0.875 0.562 CB 1.301 36 residues pruned to eliminate duplicates Z: 11 17.668 1.958 0.745 0.873 1.000 0.800 CB 1.191 11 residues pruned to eliminate duplicates Z: 7 14.009 2.168 0.290 0.782 1.000 0.500 N 1.596 7 residues pruned to eliminate duplicates Z: 12 12.383 1.924 0.421 0.560 1.000 0.727 CB 1.288 12 residues pruned to eliminate duplicates Z: 9 14.303 2.051 0.424 0.653 1.000 0.625 N 1.502 9 residues pruned to eliminate duplicates Z: 15 10.683 1.814 0.377 0.628 0.786 0.357 CB 1.291 15 residues pruned to eliminate duplicates Z: 14 12.107 1.810 0.343 0.606 0.923 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 14 13.023 1.792 0.532 0.564 1.000 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 10 15.686 2.011 0.570 0.816 1.000 0.444 CB 1.258 10 residues pruned to eliminate duplicates Z: 10 18.471 2.043 0.749 0.814 1.000 0.556 CB 1.312 10 residues pruned to eliminate duplicates Z: 9 12.393 1.907 0.868 0.491 0.875 0.500 CB 1.419 9 residues pruned to eliminate duplicates Z: 12 13.155 1.960 0.662 0.497 0.909 0.364 N 1.344 12 residues pruned to eliminate duplicates Z: 14 16.979 2.110 0.825 0.588 0.769 0.462 CB 1.461 14 residues pruned to eliminate duplicates Z: 16 13.943 2.046 0.674 0.540 0.733 0.333 CB 1.378 16 residues pruned to eliminate duplicates Z: 11 15.843 1.942 1.029 0.572 0.800 0.200 CB 1.483 11 residues pruned to eliminate duplicates Z: 15 23.199 1.876 0.885 0.600 1.000 0.643 N 1.594 15 residues pruned to eliminate duplicates Z: 13 24.576 2.100 0.969 0.624 0.917 0.583 CB 1.665 13 residues pruned to eliminate duplicates Z: 15 19.959 1.937 0.754 0.617 0.929 0.714 CB 1.514 15 residues pruned to eliminate duplicates Z: 15 24.851 2.129 0.884 0.757 0.929 0.786 CB 1.419 15 residues pruned to eliminate duplicates Z: 15 25.862 2.078 0.976 0.629 0.929 0.714 CB 1.606 15 residues pruned to eliminate duplicates Z: 10 5.180 1.987 0.824 0.239 0.667 0.333 CB 0.967 10 residues pruned to eliminate duplicates Z: 7 5.206 1.754 0.695 0.532 0.833 0.500 CB 0.831 Z: 18 25.283 1.999 0.891 0.790 1.000 0.706 CB 1.257 28 residues pruned to eliminate duplicates Z: 16 31.361 2.129 1.072 0.795 1.000 0.467 CB 1.417 16 residues pruned to eliminate duplicates Z: 17 24.626 2.073 1.044 0.760 0.875 0.500 CB 1.318 17 residues pruned to eliminate duplicates Z: 6 6.002 1.774 0.664 0.859 1.000 0.800 CB 0.669 6 residues pruned to eliminate duplicates Z: 7 5.967 1.638 0.704 0.802 1.000 0.667 CB 0.670 6 residues pruned to eliminate duplicates Z: 7 7.867 1.735 0.637 0.778 1.000 0.667 CB 0.885 6 residues pruned to eliminate duplicates Z: 7 5.759 1.586 0.504 0.846 1.000 0.667 CB 0.732 7 residues pruned to eliminate duplicates Z: 9 5.817 1.881 0.264 0.608 1.000 0.500 CB 0.781 7 residues pruned to eliminate duplicates Z: 14 8.235 1.775 0.470 0.308 0.846 0.308 CB 1.280 20 residues pruned to eliminate duplicates Z: 6 5.354 1.983 0.244 0.230 0.800 0.400 N 1.663 6 residues pruned to eliminate duplicates Z: 10 4.253 1.909 0.111 0.154 0.778 0.333 CB 1.314 10 residues pruned to eliminate duplicates Z: 10 4.961 2.035 0.403 0.247 0.556 0.333 CB 1.396 10 residues pruned to eliminate duplicates Z: 14 7.758 2.035 0.257 0.406 0.692 0.615 CB 1.341 14 residues pruned to eliminate duplicates Z: 16 8.802 2.030 0.270 0.383 0.733 0.400 CB 1.361 16 residues pruned to eliminate duplicates Z: 14 7.742 1.886 0.378 0.347 0.692 0.385 CB 1.408 14 residues pruned to eliminate duplicates Z: 8 4.344 1.880 0.449 0.446 0.571 0.429 N 1.116 8 residues pruned to eliminate duplicates Z: 6 7.860 2.111 0.459 0.585 0.800 0.800 N 1.315 6 residues pruned to eliminate duplicates Z: 10 7.051 1.810 0.581 0.369 0.667 0.333 N 1.417 10 residues pruned to eliminate duplicates Z: 9 13.643 2.409 0.110 0.628 0.875 0.750 CB 1.827 9 residues pruned to eliminate duplicates Z: 14 9.047 2.091 0.237 0.387 0.692 0.462 CB 1.579 15 residues pruned to eliminate duplicates Z: 6 13.792 2.218 0.216 0.839 1.000 1.000 CA 1.707 6 residues pruned to eliminate duplicates Z: 12 12.600 2.252 0.296 0.465 0.818 0.636 CB 1.650 12 residues pruned to eliminate duplicates Z: 20 15.775 2.069 0.356 0.455 0.895 0.526 CB 1.510 25 residues pruned to eliminate duplicates Z: 7 14.731 2.385 0.283 0.701 1.000 0.833 CB 1.636 7 residues pruned to eliminate duplicates Z: 10 13.537 2.311 0.142 0.553 0.889 0.667 CB 1.828 10 residues pruned to eliminate duplicates Z: 13 11.502 2.142 0.404 0.462 0.750 0.750 CB 1.531 13 residues pruned to eliminate duplicates Z: 14 9.664 2.095 0.310 0.363 0.769 0.462 CB 1.470 14 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 13 D: 20 E: 10 F: 13 G: 18 H: 8 I: 31 CC for partial structure against native data = 17.13 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.573, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.659, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.725, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.729, Connect. = 0.789 for dens.mod. cycle 5 = 0.300, Contrast = 0.727, Connect. = 0.791 for dens.mod. cycle 6 = 0.300, Contrast = 0.724, Connect. = 0.793 for dens.mod. cycle 7 = 0.300, Contrast = 0.722, Connect. = 0.794 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.715, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1150 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 23.737 2.049 0.671 0.814 0.882 0.706 CB 1.450 B: 20 15.585 2.151 0.512 0.412 0.789 0.579 CB 1.527 C: 6 7.293 2.010 0.283 0.733 0.800 0.600 CB 1.282 6 residues pruned to eliminate duplicates D: 10 11.525 1.981 0.480 0.719 0.889 0.556 CB 1.209 10 residues pruned to eliminate duplicates E: 8 2.546 1.754 0.427 0.211 0.429 0.286 CB 1.262 F: 10 12.250 1.937 0.504 0.746 0.889 0.556 CB 1.266 G: 13 15.657 2.057 0.279 0.689 0.917 0.667 CB 1.577 H: 15 22.022 2.198 0.526 0.790 0.857 0.714 CB 1.587 16 residues pruned to eliminate duplicates I: 11 15.125 1.940 0.408 0.840 0.900 0.400 CB 1.452 11 residues pruned to eliminate duplicates J: 14 4.892 1.726 0.046 0.321 0.769 0.538 CB 1.189 K: 12 6.873 1.900 0.528 0.502 0.727 0.455 CB 0.980 L: 13 22.315 2.076 0.798 0.848 1.000 0.667 CB 1.281 13 residues pruned to eliminate duplicates M: 8 10.260 2.065 0.580 0.615 0.857 0.571 CB 1.243 12 residues pruned to eliminate duplicates N: 16 10.046 2.025 0.819 0.358 0.667 0.333 CB 1.230 13 residues pruned to eliminate duplicates O: 21 9.315 1.955 0.284 0.404 0.850 0.250 CB 1.080 11 residues pruned to eliminate duplicates P: 6 12.719 2.106 0.803 0.779 0.800 0.800 CB 1.464 6 residues pruned to eliminate duplicates Q: 9 7.039 1.859 0.223 0.568 0.875 0.375 CB 1.170 9 residues pruned to eliminate duplicates R: 9 15.073 2.119 0.263 0.833 0.875 0.875 CB 1.708 9 residues pruned to eliminate duplicates S: 7 4.197 1.768 0.366 0.337 0.667 0.500 CB 1.272 T: 12 6.051 2.016 0.213 0.306 0.727 0.273 CB 1.272 12 residues pruned to eliminate duplicates U: 10 5.192 1.759 0.452 0.541 0.667 0.444 CB 0.977 V: 11 13.251 1.992 0.189 0.919 0.900 0.800 CB 1.385 W: 9 6.645 1.874 0.607 0.544 0.750 0.625 CB 0.997 9 residues pruned to eliminate duplicates X: 14 5.715 1.848 0.054 0.344 0.769 0.385 CB 1.253 Y: 7 7.423 1.984 0.399 0.882 1.000 1.000 CB 0.790 Z: 9 8.785 1.852 0.789 0.555 0.625 0.375 N 1.422 9 residues pruned to eliminate duplicates Z: 6 15.099 2.167 0.623 0.804 1.000 0.800 CB 1.472 6 residues pruned to eliminate duplicates Z: 9 12.690 1.984 0.437 0.510 1.000 0.375 N 1.558 8 residues pruned to eliminate duplicates Z: 25 11.736 1.988 0.211 0.424 0.833 0.333 CB 1.291 25 residues pruned to eliminate duplicates Z: 6 5.730 1.972 0.221 0.856 1.000 0.800 CB 0.785 Z: 11 8.740 1.832 0.334 0.771 0.700 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 11 8.780 1.802 0.052 0.829 1.000 0.800 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 6.797 1.688 0.539 0.315 0.875 0.375 CB 1.297 Z: 10 10.693 1.961 0.404 0.727 0.889 0.556 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 3.163 1.710 0.340 0.219 0.600 0.200 CB 1.430 Z: 11 16.198 1.971 0.509 0.779 0.900 0.500 CB 1.496 12 residues pruned to eliminate duplicates Z: 19 22.517 1.970 0.547 0.806 1.000 0.722 CB 1.334 18 residues pruned to eliminate duplicates Z: 12 15.247 2.058 0.460 0.729 0.818 0.636 CB 1.521 12 residues pruned to eliminate duplicates Z: 8 3.670 1.958 0.129 0.202 0.571 0.286 CB 1.566 Z: 20 14.976 2.199 0.558 0.388 0.737 0.474 CB 1.533 22 residues pruned to eliminate duplicates Z: 9 6.028 1.771 0.301 0.387 0.875 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 4.380 1.525 0.421 0.238 0.857 0.429 CB 1.208 Z: 14 12.661 1.777 0.438 0.762 0.923 0.538 CB 1.180 13 residues pruned to eliminate duplicates Z: 14 9.824 1.584 0.525 0.732 0.923 0.538 CB 0.992 13 residues pruned to eliminate duplicates Z: 6 2.097 1.984 -0.436 0.429 0.800 0.600 CB 1.127 Z: 9 9.969 1.972 0.378 0.773 0.875 0.750 CB 1.165 9 residues pruned to eliminate duplicates Z: 13 15.703 1.905 0.608 0.514 0.917 0.417 CB 1.592 11 residues pruned to eliminate duplicates Z: 8 5.273 1.949 0.195 0.702 0.857 0.429 CB 0.830 Z: 10 17.084 2.026 0.574 0.824 0.889 0.556 CB 1.518 10 residues pruned to eliminate duplicates Z: 6 3.822 1.671 0.752 0.299 0.800 0.400 CB 0.913 Z: 8 5.425 1.618 0.554 0.434 0.714 0.571 N 1.223 Z: 7 5.788 1.832 0.091 0.802 1.000 0.667 CB 0.908 6 residues pruned to eliminate duplicates Z: 6 10.449 1.702 0.411 0.854 1.000 0.800 N 1.437 Z: 11 8.758 1.819 0.297 0.719 0.900 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 11 12.285 1.760 0.550 0.580 1.000 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 6 8.481 1.855 0.687 0.754 0.800 0.800 CB 1.208 Z: 9 6.586 1.747 0.434 0.379 0.750 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 10 7.684 1.501 0.724 0.641 0.778 0.444 CB 1.115 10 residues pruned to eliminate duplicates Z: 9 5.481 1.757 0.013 0.426 1.000 0.375 CB 1.175 10 residues pruned to eliminate duplicates Z: 14 13.349 2.027 0.784 0.763 1.000 0.769 CB 0.810 14 residues pruned to eliminate duplicates Z: 17 8.131 1.964 0.080 0.383 0.750 0.500 CB 1.446 18 residues pruned to eliminate duplicates Z: 6 3.384 1.842 0.041 0.297 0.800 0.400 CB 1.236 6 residues pruned to eliminate duplicates Z: 10 11.300 1.815 0.783 0.759 0.889 0.667 CB 1.040 10 residues pruned to eliminate duplicates Z: 8 4.503 1.963 0.326 0.611 0.857 0.571 CB 0.687 6 residues pruned to eliminate duplicates Z: 8 3.379 1.940 0.879 0.626 0.857 0.571 CB 0.363 8 residues pruned to eliminate duplicates Z: 15 23.884 2.078 0.773 0.723 0.929 0.714 CB 1.526 19 residues pruned to eliminate duplicates 9 1.882 1.773 0.023 0.174 0.750 0.500 CB 0.726 ? Z: 6 5.608 1.962 0.013 0.780 1.000 0.800 CB 0.986 6 residues pruned to eliminate duplicates Z: 9 5.482 1.668 0.153 0.415 0.875 0.375 CB 1.259 Z: 9 4.643 1.798 0.651 0.351 0.500 0.375 N 1.299 Z: 7 2.857 1.525 0.798 0.490 0.500 0.333 N 0.860 Z: 7 4.096 1.374 0.453 0.428 0.833 0.333 O 1.083 Z: 9 6.088 1.779 0.212 0.370 0.750 0.125 N 1.529 9 residues pruned to eliminate duplicates Z: 9 3.159 1.573 0.084 0.278 0.875 0.375 CB 0.962 Z: 6 10.318 1.691 0.403 0.857 1.000 1.000 CA 1.432 10 residues pruned to eliminate duplicates Z: 6 2.175 1.840 -0.267 0.271 0.600 0.200 N 1.559 Z: 9 3.808 1.682 0.055 0.364 0.750 0.375 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 2.264 1.445 0.058 0.285 0.714 0.286 CB 0.998 Z: 8 6.622 1.820 0.456 0.440 0.714 0.286 CB 1.407 Z: 8 9.460 1.633 0.604 0.817 0.857 0.286 CB 1.208 Z: 9 7.426 1.365 0.870 0.576 0.875 0.625 CB 1.092 Z: 6 7.969 1.834 0.191 0.473 1.000 0.600 CB 1.678 Z: 7 4.226 1.933 0.218 0.360 0.667 0.500 CB 1.279 6 residues pruned to eliminate duplicates Z: 17 21.934 2.027 0.867 0.869 0.812 0.688 CB 1.302 16 residues pruned to eliminate duplicates Z: 11 6.946 1.775 0.267 0.362 0.900 0.100 CB 1.259 8 residues pruned to eliminate duplicates Z: 6 2.196 1.535 0.249 0.176 0.800 0.200 N 0.947 Z: 9 2.592 1.811 -0.136 0.308 0.750 0.250 CB 0.967 Z: 6 2.326 1.320 0.404 0.490 0.800 0.600 CB 0.708 6 residues pruned to eliminate duplicates Z: 7 2.589 1.471 0.265 0.286 0.667 0.333 CB 1.083 Z: 12 13.920 1.830 0.656 0.761 0.818 0.636 N 1.342 13 residues pruned to eliminate duplicates Z: 8 5.501 1.711 0.434 0.500 0.714 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 11 7.349 1.810 0.562 0.693 0.700 0.500 CB 0.985 11 residues pruned to eliminate duplicates Z: 15 5.056 1.790 0.092 0.222 0.714 0.357 CB 1.341 6 residues pruned to eliminate duplicates Z: 8 2.455 1.533 0.501 0.277 0.571 0.286 N 0.909 Z: 20 8.905 1.962 0.145 0.405 0.789 0.263 CB 1.273 20 residues pruned to eliminate duplicates Z: 9 5.964 1.745 0.725 0.556 0.625 0.625 CB 1.061 9 residues pruned to eliminate duplicates Z: 6 4.719 1.703 0.478 0.441 0.800 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 10 12.131 1.835 0.772 0.799 1.000 0.444 CB 0.957 10 residues pruned to eliminate duplicates Z: 14 8.140 1.898 0.238 0.353 0.846 0.308 CB 1.330 14 residues pruned to eliminate duplicates Z: 13 9.428 1.740 0.581 0.289 0.833 0.583 N 1.504 24 residues pruned to eliminate duplicates Z: 8 2.849 1.310 0.781 0.234 0.714 0.429 CB 0.880 Z: 7 9.844 1.953 0.361 0.793 1.000 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 4.190 1.400 0.641 0.573 1.000 0.600 CB 0.760 Z: 6 2.233 1.593 -0.076 0.411 0.600 0.400 CB 1.241 Z: 6 2.688 1.620 0.130 0.459 0.800 0.600 CB 0.855 Z: 9 5.730 1.891 0.537 0.627 0.625 0.375 CB 0.990 9 residues pruned to eliminate duplicates Z: 11 6.784 2.085 0.125 0.444 0.800 0.200 CB 1.212 11 residues pruned to eliminate duplicates Z: 8 2.807 1.325 0.283 0.298 0.857 0.429 CB 0.912 Z: 11 8.691 1.797 0.071 0.525 1.000 0.400 CB 1.392 8 residues pruned to eliminate duplicates Z: 13 11.354 1.845 0.659 0.732 0.750 0.500 CB 1.159 12 residues pruned to eliminate duplicates Z: 8 8.410 1.868 0.216 0.567 0.857 0.286 N 1.529 10 residues pruned to eliminate duplicates Z: 10 3.033 1.730 0.031 0.392 0.667 0.556 CB 0.952 10 residues pruned to eliminate duplicates Z: 9 2.506 1.650 0.589 0.336 0.375 0.375 CB 1.077 Using tripeptides from previous cycle as seeds Z: 6 7.438 1.862 0.160 0.570 1.000 0.200 CB 1.439 7 residues pruned to eliminate duplicates Z: 11 9.106 1.867 0.382 0.741 0.900 0.600 CB 0.999 10 residues pruned to eliminate duplicates Z: 13 13.054 1.869 0.394 0.821 0.917 0.833 CB 1.194 13 residues pruned to eliminate duplicates Z: 7 13.715 2.235 0.324 0.824 1.000 1.000 CB 1.430 7 residues pruned to eliminate duplicates Z: 7 17.761 2.289 0.664 0.641 1.000 0.667 CB 1.668 7 residues pruned to eliminate duplicates Z: 7 15.840 2.313 0.395 0.672 1.000 0.833 CB 1.711 7 residues pruned to eliminate duplicates Z: 8 14.423 2.034 0.715 0.630 1.000 0.714 CB 1.383 8 residues pruned to eliminate duplicates Z: 12 10.547 1.843 0.441 0.410 1.000 0.636 CB 1.316 12 residues pruned to eliminate duplicates Z: 13 10.161 1.861 0.310 0.402 0.917 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 16 5.903 1.785 0.072 0.322 0.800 0.267 CB 1.211 16 residues pruned to eliminate duplicates Z: 15 7.479 1.870 0.270 0.295 0.857 0.214 CB 1.235 14 residues pruned to eliminate duplicates Z: 7 3.181 1.819 0.112 0.129 0.833 0.167 CB 1.224 7 residues pruned to eliminate duplicates Z: 25 12.147 2.051 0.170 0.418 0.792 0.458 CB 1.423 49 residues pruned to eliminate duplicates Z: 19 6.846 1.715 0.266 0.390 0.833 0.278 CB 1.002 Z: 6 3.408 1.221 1.042 0.416 0.800 0.200 O 0.834 6 residues pruned to eliminate duplicates Z: 14 8.286 1.928 0.332 0.392 0.846 0.231 CB 1.186 23 residues pruned to eliminate duplicates Z: 6 3.904 1.854 -0.070 0.561 1.000 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 14 6.146 1.970 0.089 0.393 0.692 0.154 CB 1.284 14 residues pruned to eliminate duplicates Z: 21 6.995 1.894 0.218 0.258 0.700 0.200 CB 1.278 21 residues pruned to eliminate duplicates Z: 19 12.884 2.062 0.142 0.472 0.944 0.333 CB 1.405 19 residues pruned to eliminate duplicates Z: 10 9.517 1.976 0.325 0.632 0.889 0.222 CB 1.204 10 residues pruned to eliminate duplicates Z: 9 6.451 2.010 0.247 0.673 0.750 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 19 11.544 2.071 0.213 0.371 0.889 0.444 CB 1.399 19 residues pruned to eliminate duplicates Z: 19 9.631 2.080 0.037 0.342 0.944 0.333 CB 1.324 19 residues pruned to eliminate duplicates Z: 21 12.042 2.042 0.497 0.475 0.750 0.350 CB 1.204 21 residues pruned to eliminate duplicates Z: 20 13.257 2.080 0.310 0.465 0.842 0.316 CB 1.374 21 residues pruned to eliminate duplicates Z: 10 10.880 1.980 0.408 0.722 0.889 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 21 11.054 2.044 0.275 0.454 0.800 0.350 CB 1.242 21 residues pruned to eliminate duplicates Z: 20 10.152 2.030 0.229 0.362 0.842 0.421 CB 1.287 22 residues pruned to eliminate duplicates Z: 6 5.509 1.777 0.368 0.475 0.800 0.600 O 1.300 Z: 8 6.824 2.009 0.125 0.306 0.857 0.429 N 1.651 11 residues pruned to eliminate duplicates Z: 8 5.281 1.569 0.259 0.530 0.857 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 12 11.555 1.801 0.573 0.351 1.000 0.545 N 1.445 12 residues pruned to eliminate duplicates Z: 8 3.381 1.477 0.674 0.295 0.571 0.429 CA 1.138 8 residues pruned to eliminate duplicates Z: 10 8.994 1.920 0.497 0.243 0.889 0.667 CB 1.578 10 residues pruned to eliminate duplicates Z: 11 7.395 1.668 0.718 0.345 0.800 0.400 CB 1.207 11 residues pruned to eliminate duplicates Z: 14 13.763 1.970 0.277 0.641 0.923 0.462 CB 1.441 14 residues pruned to eliminate duplicates Z: 14 9.801 2.044 -0.009 0.658 0.769 0.538 CB 1.506 13 residues pruned to eliminate duplicates Z: 9 15.204 2.184 0.504 0.710 0.875 0.750 CB 1.546 11 residues pruned to eliminate duplicates Z: 10 14.599 2.060 0.300 0.752 0.889 0.556 CB 1.633 9 residues pruned to eliminate duplicates Z: 11 8.994 1.738 0.363 0.673 0.800 0.500 O 1.279 11 residues pruned to eliminate duplicates Z: 16 11.847 1.848 0.431 0.572 0.867 0.400 CB 1.244 16 residues pruned to eliminate duplicates Z: 14 15.496 2.083 0.314 0.686 0.923 0.615 CB 1.435 13 residues pruned to eliminate duplicates Z: 10 13.137 1.885 0.382 0.836 1.000 0.778 CB 1.258 11 residues pruned to eliminate duplicates Z: 9 13.858 1.818 0.421 0.853 1.000 0.750 CB 1.401 9 residues pruned to eliminate duplicates Z: 14 13.171 2.093 0.291 0.678 0.846 0.615 CB 1.356 14 residues pruned to eliminate duplicates Z: 16 11.032 1.958 0.117 0.653 0.867 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 14 18.060 2.163 0.667 0.637 0.846 0.308 CB 1.444 14 residues pruned to eliminate duplicates Z: 15 24.154 2.143 0.603 0.803 1.000 0.857 CB 1.443 17 residues pruned to eliminate duplicates Z: 18 19.026 1.952 0.611 0.805 0.882 0.647 CB 1.274 18 residues pruned to eliminate duplicates Z: 17 11.918 1.984 0.376 0.494 0.812 0.438 CB 1.351 17 residues pruned to eliminate duplicates Z: 10 25.327 2.221 0.885 0.651 1.000 0.444 CB 1.752 10 residues pruned to eliminate duplicates Z: 16 14.568 1.949 0.741 0.428 0.800 0.533 CB 1.493 16 residues pruned to eliminate duplicates Z: 16 25.007 2.168 0.796 0.604 0.933 0.400 CB 1.609 16 residues pruned to eliminate duplicates Z: 15 24.934 2.166 0.578 0.793 1.000 0.500 CB 1.508 15 residues pruned to eliminate duplicates Z: 16 24.600 2.108 0.790 0.797 1.000 0.733 CB 1.298 16 residues pruned to eliminate duplicates Z: 16 21.562 1.997 0.715 0.772 1.000 0.600 CB 1.278 17 residues pruned to eliminate duplicates Z: 20 22.662 1.940 0.805 0.768 0.947 0.632 CB 1.236 15 residues pruned to eliminate duplicates Z: 18 24.194 2.044 0.765 0.739 1.000 0.471 CB 1.312 19 residues pruned to eliminate duplicates Z: 21 20.641 1.851 0.836 0.764 0.950 0.700 CB 1.131 21 residues pruned to eliminate duplicates Z: 15 11.175 1.912 0.776 0.534 0.857 0.429 CB 0.993 15 residues pruned to eliminate duplicates Z: 12 13.021 1.929 0.879 0.694 0.909 0.636 CB 0.998 12 residues pruned to eliminate duplicates Z: 21 20.437 1.888 0.737 0.748 0.950 0.500 CB 1.176 21 residues pruned to eliminate duplicates Z: 9 8.822 2.075 0.245 0.535 0.875 0.500 CB 1.332 14 residues pruned to eliminate duplicates Z: 7 8.519 1.976 0.255 0.828 1.000 0.833 CB 1.056 9 residues pruned to eliminate duplicates Z: 7 8.173 1.963 0.329 0.770 1.000 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 6.668 1.681 0.736 0.511 1.000 0.500 CB 0.800 9 residues pruned to eliminate duplicates Z: 9 5.986 1.977 0.221 0.619 1.000 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 9 5.160 1.867 0.191 0.326 0.875 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 6 7.424 2.197 0.258 0.278 0.800 0.800 CB 1.930 6 residues pruned to eliminate duplicates Z: 15 10.356 2.040 0.359 0.371 0.786 0.429 CB 1.459 28 residues pruned to eliminate duplicates Z: 7 6.117 2.131 0.168 0.205 0.833 0.833 CB 1.708 Z: 10 3.409 1.534 0.242 0.315 0.667 0.444 CB 1.097 6 residues pruned to eliminate duplicates Z: 9 10.024 1.904 0.857 0.687 0.750 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 28 12.208 2.040 0.334 0.372 0.741 0.296 CB 1.336 39 residues pruned to eliminate duplicates Z: 32 13.990 2.049 0.150 0.408 0.871 0.516 CB 1.348 32 residues pruned to eliminate duplicates Z: 21 10.514 2.062 0.279 0.418 0.750 0.300 CB 1.295 21 residues pruned to eliminate duplicates Z: 18 13.176 2.135 0.303 0.401 0.882 0.471 CB 1.445 18 residues pruned to eliminate duplicates Z: 8 10.489 2.012 0.279 0.666 1.000 0.857 CB 1.321 8 residues pruned to eliminate duplicates Z: 28 13.247 2.054 0.354 0.382 0.741 0.333 CB 1.402 28 residues pruned to eliminate duplicates Z: 11 10.394 2.050 0.980 0.372 0.700 0.300 CB 1.327 11 residues pruned to eliminate duplicates Z: 15 10.004 2.119 0.461 0.283 0.714 0.143 CB 1.545 15 residues pruned to eliminate duplicates Z: 22 15.085 2.120 0.376 0.400 0.810 0.524 CB 1.547 22 residues pruned to eliminate duplicates Z: 20 12.370 2.025 0.467 0.367 0.789 0.316 CB 1.397 20 residues pruned to eliminate duplicates Z: 18 10.442 2.062 0.313 0.402 0.824 0.412 CB 1.258 18 residues pruned to eliminate duplicates Z: 23 16.217 2.078 0.606 0.428 0.818 0.545 CB 1.365 23 residues pruned to eliminate duplicates Z: 20 18.669 2.218 0.513 0.452 0.842 0.579 CB 1.591 20 residues pruned to eliminate duplicates Z: 26 14.893 2.095 0.553 0.370 0.760 0.480 CB 1.384 26 residues pruned to eliminate duplicates Z: 29 13.972 2.120 0.303 0.334 0.714 0.464 CB 1.603 29 residues pruned to eliminate duplicates Z: 28 17.303 2.168 0.460 0.366 0.778 0.519 CB 1.562 28 residues pruned to eliminate duplicates Z: 21 13.638 2.135 0.456 0.375 0.750 0.500 CB 1.495 21 residues pruned to eliminate duplicates Z: 27 16.242 2.053 0.691 0.344 0.808 0.462 CB 1.346 27 residues pruned to eliminate duplicates Z: 20 15.525 2.194 0.394 0.405 0.789 0.632 CB 1.630 20 residues pruned to eliminate duplicates Z: 27 16.424 2.083 0.635 0.356 0.769 0.346 CB 1.437 25 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 11 E: 13 F: 20 G: 12 H: 14 I: 18 J: 6 K: 25 CC for partial structure against native data = 18.65 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.643, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.731, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.779, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.769, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.761, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.752, Connect. = 0.790 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.791 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.736, Connect. = 0.793 for dens.mod. cycle 9 = 0.300, Contrast = 0.731, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1128 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.821 2.211 0.118 0.419 0.750 0.500 CB 1.663 B: 13 11.597 2.190 0.299 0.419 0.750 0.500 CB 1.706 13 residues pruned to eliminate duplicates C: 14 19.434 2.131 0.559 0.874 0.846 0.615 CB 1.396 D: 16 28.812 2.097 0.683 0.908 1.000 0.733 CB 1.497 14 residues pruned to eliminate duplicates E: 13 10.987 2.167 0.407 0.407 0.667 0.583 CB 1.720 13 residues pruned to eliminate duplicates F: 9 2.409 1.731 -0.151 0.256 0.750 0.375 CB 1.022 G: 14 25.789 2.217 0.700 0.736 0.923 0.846 CB 1.663 14 residues pruned to eliminate duplicates H: 6 15.027 2.178 0.714 0.830 0.800 0.600 CB 1.692 6 residues pruned to eliminate duplicates I: 7 5.980 2.166 0.016 0.385 0.833 0.667 CB 1.504 J: 9 4.556 2.056 -0.056 0.488 0.625 0.250 CB 1.344 K: 9 6.941 1.810 0.251 0.462 0.875 0.500 CB 1.288 L: 7 6.477 1.927 0.087 0.537 0.833 0.333 CB 1.461 7 residues pruned to eliminate duplicates M: 11 15.108 2.068 0.828 0.636 0.900 0.700 CB 1.236 N: 14 21.136 2.183 0.692 0.851 0.846 0.692 CB 1.389 14 residues pruned to eliminate duplicates O: 11 5.821 1.908 0.029 0.349 0.700 0.400 O 1.577 11 residues pruned to eliminate duplicates P: 9 5.978 1.752 0.224 0.523 1.000 0.750 CB 0.964 9 residues pruned to eliminate duplicates Q: 15 15.622 2.026 0.417 0.825 0.857 0.571 CB 1.281 15 residues pruned to eliminate duplicates R: 8 10.474 1.995 0.363 0.795 0.857 0.429 CB 1.312 8 residues pruned to eliminate duplicates S: 9 14.173 2.050 0.139 0.856 1.000 0.750 O 1.582 T: 12 7.241 1.889 0.210 0.441 0.727 0.364 CB 1.395 9 residues pruned to eliminate duplicates U: 9 10.156 1.846 0.233 0.856 1.000 0.750 CB 1.163 V: 17 21.464 2.131 0.603 0.775 0.938 0.438 CB 1.314 17 residues pruned to eliminate duplicates W: 8 12.329 1.789 0.494 0.831 0.857 0.286 N 1.529 8 residues pruned to eliminate duplicates X: 9 5.525 1.724 0.089 0.346 0.875 0.375 CB 1.406 Y: 17 20.525 2.119 0.468 0.823 0.938 0.875 CB 1.329 17 residues pruned to eliminate duplicates Z: 7 9.721 1.809 0.821 0.824 0.833 0.667 CB 1.092 7 residues pruned to eliminate duplicates Z: 7 4.950 1.740 0.341 0.728 0.833 0.667 CB 0.847 Z: 10 9.474 1.805 0.696 0.708 0.889 0.667 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 10.139 1.845 0.720 0.629 0.857 0.429 CB 1.247 8 residues pruned to eliminate duplicates Z: 8 9.843 1.806 0.529 0.687 0.857 0.429 CB 1.324 Z: 7 3.219 1.773 0.571 0.774 0.833 0.667 CB 0.445 Z: 9 9.939 1.812 0.569 0.747 0.750 0.625 CB 1.322 8 residues pruned to eliminate duplicates Z: 9 10.209 1.866 0.432 0.774 1.000 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 12 10.331 1.775 0.552 0.792 0.909 0.636 CB 0.963 12 residues pruned to eliminate duplicates Z: 10 9.534 1.555 0.896 0.663 0.667 0.444 CB 1.391 9 residues pruned to eliminate duplicates Z: 16 17.487 2.026 0.542 0.829 0.933 0.600 CB 1.165 16 residues pruned to eliminate duplicates Z: 7 7.349 1.384 1.105 0.585 0.833 0.500 CB 1.139 Z: 7 3.461 1.995 0.272 0.570 0.833 0.500 CB 0.624 Z: 9 9.728 1.660 0.611 0.751 0.875 0.625 CB 1.175 Z: 14 20.594 2.054 0.522 0.849 1.000 0.538 CB 1.354 14 residues pruned to eliminate duplicates Z: 11 17.547 1.931 0.829 0.774 1.000 0.700 CB 1.233 11 residues pruned to eliminate duplicates 6 0.876 1.078 0.343 0.282 0.600 0.400 N 0.577 ? Z: 8 14.011 1.880 0.530 0.722 1.000 0.571 O 1.508 9 residues pruned to eliminate duplicates Z: 14 8.908 1.912 0.665 0.396 0.769 0.308 CB 1.126 15 residues pruned to eliminate duplicates Z: 9 10.147 1.854 0.552 0.779 0.875 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 5.869 1.882 0.707 0.446 0.625 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 6.017 1.664 0.547 0.778 0.667 0.667 CB 1.120 Z: 6 10.132 1.842 0.479 0.470 1.000 0.800 CA 1.715 Z: 17 5.344 1.644 0.262 0.386 0.625 0.188 CB 1.164 Z: 8 3.903 1.552 0.879 0.780 0.714 0.429 CB 0.553 Z: 14 11.504 1.734 0.399 0.853 0.846 0.769 CB 1.149 14 residues pruned to eliminate duplicates Z: 6 3.959 1.787 0.403 0.879 1.000 1.000 CB 0.512 6 residues pruned to eliminate duplicates Z: 8 9.040 1.670 0.626 0.745 0.857 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 4.820 1.771 0.396 0.845 1.000 1.000 CB 0.648 6 residues pruned to eliminate duplicates Z: 10 5.223 1.868 0.015 0.383 0.889 0.444 CB 1.170 Z: 8 10.949 2.194 0.315 0.688 0.714 0.571 CB 1.690 8 residues pruned to eliminate duplicates Z: 11 8.145 1.763 1.360 0.595 0.700 0.400 CB 0.807 7 residues pruned to eliminate duplicates Z: 10 8.199 1.960 0.311 0.882 0.889 0.778 CB 0.866 14 residues pruned to eliminate duplicates Z: 6 2.474 1.483 0.164 0.432 0.600 0.400 N 1.147 Z: 11 17.138 1.877 0.586 0.906 1.000 1.000 CB 1.295 11 residues pruned to eliminate duplicates Z: 7 5.679 2.013 0.169 0.552 0.833 0.500 CB 1.124 6 residues pruned to eliminate duplicates Z: 11 3.010 1.479 0.449 0.184 0.600 0.400 CB 1.082 Z: 8 2.264 1.336 0.260 0.237 0.714 0.286 CB 0.966 Z: 6 5.400 2.076 0.220 0.417 0.600 0.600 O 1.733 6 residues pruned to eliminate duplicates Z: 6 3.900 1.559 0.432 0.344 0.800 0.400 CB 1.157 Z: 7 2.682 1.594 0.213 0.330 0.667 0.500 CB 1.023 Z: 18 18.538 1.992 0.532 0.530 0.941 0.529 CB 1.520 18 residues pruned to eliminate duplicates 6 0.606 1.673 0.060 0.876 1.000 1.000 CB 0.111 ? 6 1.615 1.706 0.133 0.257 0.600 0.600 CB 0.823 ? Z: 9 8.535 1.875 0.755 0.396 0.875 0.500 CB 1.170 9 residues pruned to eliminate duplicates 6 1.786 1.859 0.175 0.639 0.400 0.400 CB 0.803 ? Z: 9 3.666 1.682 0.598 0.290 0.750 0.375 CB 0.815 Z: 9 6.865 1.956 0.335 0.469 0.625 0.375 N 1.535 9 residues pruned to eliminate duplicates Z: 7 3.227 1.787 0.889 0.329 0.500 0.500 CB 0.941 Z: 6 2.299 1.796 0.263 0.133 0.600 0.400 CB 1.193 Z: 6 3.236 1.912 -0.135 0.307 0.800 0.400 CB 1.354 3 residues pruned to eliminate duplicates Z: 6 5.602 1.752 0.315 0.494 0.800 0.600 CB 1.367 Z: 8 2.409 1.675 0.225 0.201 0.571 0.429 N 1.108 Z: 6 5.489 1.905 0.856 0.645 0.800 0.400 CB 0.758 6 residues pruned to eliminate duplicates Z: 12 5.439 1.838 0.046 0.340 0.727 0.182 CB 1.397 Z: 6 5.749 1.505 0.625 0.535 0.800 0.400 N 1.269 Z: 8 5.744 1.707 0.216 0.440 0.857 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 11 4.872 1.870 0.221 0.317 0.800 0.300 CB 1.032 Z: 13 5.595 1.664 0.566 0.373 0.917 0.417 CB 0.774 6 residues pruned to eliminate duplicates Z: 8 3.240 1.548 0.315 0.326 0.714 0.286 N 1.019 8 residues pruned to eliminate duplicates Z: 6 2.668 1.329 -0.191 0.479 1.000 0.800 CB 1.133 Z: 11 9.253 1.946 0.071 0.465 1.000 0.400 CB 1.454 10 residues pruned to eliminate duplicates Z: 6 2.233 1.482 -0.160 0.272 0.800 0.400 CB 1.298 Z: 10 6.694 1.630 0.769 0.314 0.778 0.444 CB 1.223 6 1.521 1.396 0.482 0.451 0.600 0.400 CB 0.576 ? Z: 8 4.549 1.937 -0.052 0.484 0.857 0.143 CB 1.110 Z: 9 4.048 1.574 0.316 0.300 0.750 0.500 CB 1.152 Z: 7 2.610 1.449 0.586 0.385 0.500 0.333 CB 1.048 Z: 12 9.395 1.857 0.447 0.706 0.727 0.545 CB 1.202 12 residues pruned to eliminate duplicates Z: 6 3.134 1.535 0.571 0.299 0.800 0.600 CB 0.909 Z: 6 5.153 1.295 0.734 0.449 1.000 0.400 O 1.081 Z: 7 7.832 1.541 0.697 0.737 0.833 0.833 CA 1.186 7 residues pruned to eliminate duplicates Z: 6 3.362 1.316 -0.058 0.823 1.000 0.600 N 0.916 Z: 11 2.811 1.718 -0.016 0.183 0.800 0.400 CB 0.961 11 residues pruned to eliminate duplicates Z: 11 3.707 1.383 0.193 0.341 0.900 0.500 N 0.939 Using tripeptides from previous cycle as seeds Z: 6 3.837 1.463 0.161 0.326 1.000 0.200 CA 1.224 Z: 8 11.620 1.837 0.492 0.840 0.857 0.571 N 1.395 8 residues pruned to eliminate duplicates Z: 8 14.949 1.871 1.011 0.838 0.857 0.429 N 1.309 8 residues pruned to eliminate duplicates Z: 8 11.335 1.694 0.495 0.779 1.000 0.286 CB 1.322 7 residues pruned to eliminate duplicates Z: 9 9.720 1.691 0.470 0.733 0.875 0.250 CB 1.282 9 residues pruned to eliminate duplicates Z: 8 12.447 1.699 0.682 0.801 1.000 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 7 11.531 1.810 0.416 0.810 1.000 0.667 N 1.402 8 residues pruned to eliminate duplicates Z: 7 3.475 1.377 0.428 0.586 1.000 0.333 CB 0.664 Z: 9 3.862 1.270 0.581 0.523 0.750 0.500 O 0.887 9 residues pruned to eliminate duplicates Z: 6 7.987 2.096 0.157 0.559 0.800 0.600 CB 1.739 7 residues pruned to eliminate duplicates Z: 11 11.258 2.022 0.180 0.849 0.900 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 11.368 1.785 0.488 0.447 1.000 0.455 CB 1.363 12 residues pruned to eliminate duplicates Z: 13 9.973 1.907 0.721 0.522 0.833 0.583 CB 1.030 13 residues pruned to eliminate duplicates Z: 9 14.631 2.122 1.002 0.725 0.875 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 11 14.909 1.952 0.862 0.665 1.000 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 10 9.363 2.004 0.815 0.462 0.778 0.333 CB 1.147 10 residues pruned to eliminate duplicates Z: 8 12.336 2.113 0.733 0.682 0.857 0.714 N 1.257 8 residues pruned to eliminate duplicates Z: 9 17.842 2.095 0.927 0.794 1.000 0.625 CB 1.207 9 residues pruned to eliminate duplicates Z: 13 15.957 1.868 0.670 0.827 0.833 0.500 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 20.418 1.973 0.949 0.832 0.909 0.636 N 1.322 12 residues pruned to eliminate duplicates Z: 12 17.968 1.954 0.850 0.799 0.909 0.545 N 1.270 12 residues pruned to eliminate duplicates Z: 8 7.849 1.834 0.361 0.684 0.857 0.286 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 3.005 1.649 -0.091 0.577 0.667 0.167 CB 1.140 7 residues pruned to eliminate duplicates Z: 18 7.500 1.922 0.080 0.258 0.824 0.176 CB 1.404 19 residues pruned to eliminate duplicates Z: 7 7.842 1.975 0.277 0.635 0.833 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 16 12.897 2.043 0.133 0.531 0.933 0.267 CB 1.495 18 residues pruned to eliminate duplicates Z: 10 7.259 1.782 0.370 0.726 0.667 0.444 CB 1.213 10 residues pruned to eliminate duplicates Z: 21 7.037 1.846 0.193 0.305 0.750 0.400 CB 1.183 21 residues pruned to eliminate duplicates Z: 7 4.429 1.606 0.132 0.357 0.833 0.667 N 1.393 13 residues pruned to eliminate duplicates Z: 10 4.359 1.471 0.269 0.174 1.000 0.556 O 1.155 Z: 9 4.503 1.316 0.388 0.376 1.000 0.625 CB 0.995 9 residues pruned to eliminate duplicates Z: 6 3.776 1.251 0.500 0.474 0.800 0.400 C 1.155 Z: 9 4.619 1.318 0.373 0.476 1.000 0.375 CB 0.924 Z: 12 13.734 1.828 0.474 0.742 0.909 0.727 CB 1.360 10 residues pruned to eliminate duplicates Z: 12 15.611 1.843 0.453 0.760 0.909 0.727 O 1.534 12 residues pruned to eliminate duplicates Z: 14 15.151 1.777 0.371 0.776 0.923 0.615 CB 1.465 13 residues pruned to eliminate duplicates Z: 12 15.844 1.750 0.320 0.868 1.000 0.727 CB 1.512 12 residues pruned to eliminate duplicates Z: 11 17.710 1.956 0.539 0.848 0.900 0.700 O 1.534 10 residues pruned to eliminate duplicates Z: 10 17.826 2.012 0.298 0.861 1.000 0.889 O 1.671 10 residues pruned to eliminate duplicates Z: 13 14.667 1.948 0.461 0.573 0.917 0.583 CB 1.513 14 residues pruned to eliminate duplicates Z: 10 17.809 1.973 0.513 0.817 1.000 0.778 O 1.510 10 residues pruned to eliminate duplicates Z: 10 16.230 2.026 0.320 0.763 1.000 0.778 O 1.601 10 residues pruned to eliminate duplicates Z: 6 8.587 1.817 0.429 0.819 0.800 0.800 N 1.401 6 residues pruned to eliminate duplicates Z: 12 16.333 2.075 0.311 0.759 0.909 0.727 CB 1.582 12 residues pruned to eliminate duplicates Z: 10 17.650 1.945 0.423 0.833 1.000 0.667 CB 1.594 10 residues pruned to eliminate duplicates Z: 16 19.291 2.101 0.622 0.843 0.933 0.600 CB 1.166 16 residues pruned to eliminate duplicates Z: 12 16.537 2.087 0.552 0.584 0.909 0.545 CB 1.561 12 residues pruned to eliminate duplicates Z: 16 21.960 2.193 0.641 0.606 0.933 0.600 CB 1.526 16 residues pruned to eliminate duplicates Z: 13 14.913 2.002 0.612 0.538 0.833 0.333 CB 1.543 10 residues pruned to eliminate duplicates Z: 17 18.895 2.085 0.612 0.820 0.812 0.625 CB 1.310 17 residues pruned to eliminate duplicates Z: 15 17.203 2.055 0.506 0.582 1.000 0.357 CB 1.372 15 residues pruned to eliminate duplicates Z: 16 21.543 2.176 0.693 0.563 0.933 0.467 CB 1.522 16 residues pruned to eliminate duplicates Z: 15 18.693 2.047 0.593 0.575 0.929 0.571 CB 1.534 15 residues pruned to eliminate duplicates Z: 19 17.867 1.912 0.610 0.503 1.000 0.278 CB 1.364 19 residues pruned to eliminate duplicates Z: 16 22.137 2.104 0.784 0.581 0.867 0.667 CB 1.625 16 residues pruned to eliminate duplicates Z: 16 11.850 1.985 0.511 0.419 0.800 0.200 CB 1.388 16 residues pruned to eliminate duplicates Z: 21 20.822 1.962 0.661 0.648 0.950 0.600 CB 1.311 21 residues pruned to eliminate duplicates Z: 18 22.897 2.050 0.725 0.690 1.000 0.588 CB 1.319 18 residues pruned to eliminate duplicates Z: 23 21.536 1.884 0.732 0.624 1.000 0.591 CB 1.252 23 residues pruned to eliminate duplicates Z: 19 21.475 1.952 0.632 0.828 1.000 0.667 CB 1.196 19 residues pruned to eliminate duplicates Z: 7 2.862 1.595 -0.121 0.472 0.667 0.500 N 1.287 Z: 6 4.954 1.918 0.574 0.872 1.000 1.000 CB 0.535 7 residues pruned to eliminate duplicates Z: 6 4.326 1.861 0.921 0.805 1.000 0.800 CB 0.414 6 residues pruned to eliminate duplicates Z: 8 6.040 1.664 0.628 0.840 1.000 0.857 CB 0.629 6 residues pruned to eliminate duplicates Z: 11 11.426 1.868 0.468 0.705 0.800 0.300 CB 1.367 9 residues pruned to eliminate duplicates Z: 11 15.744 1.978 0.537 0.806 1.000 0.500 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 13.138 1.945 0.646 0.790 1.000 0.625 CB 1.125 9 residues pruned to eliminate duplicates Z: 9 10.031 1.718 0.736 0.667 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 23 13.420 2.047 0.518 0.410 0.727 0.455 CB 1.391 21 residues pruned to eliminate duplicates Z: 8 9.881 1.806 0.644 0.715 0.857 0.429 CB 1.208 8 residues pruned to eliminate duplicates Z: 17 7.601 1.677 0.671 0.324 0.812 0.312 CB 1.013 17 residues pruned to eliminate duplicates Z: 27 12.780 1.906 0.555 0.361 0.731 0.423 CB 1.344 27 residues pruned to eliminate duplicates Z: 18 7.636 1.953 0.440 0.301 0.647 0.412 CB 1.270 18 residues pruned to eliminate duplicates Z: 18 9.610 1.952 0.569 0.400 0.706 0.235 CB 1.197 18 residues pruned to eliminate duplicates Z: 22 17.559 2.090 0.624 0.404 0.810 0.524 CB 1.543 22 residues pruned to eliminate duplicates Z: 13 5.380 1.961 0.419 0.257 0.667 0.333 CB 1.106 13 residues pruned to eliminate duplicates Z: 21 9.848 1.999 0.428 0.390 0.700 0.350 CB 1.238 21 residues pruned to eliminate duplicates Z: 17 7.027 1.951 0.483 0.272 0.625 0.125 CB 1.258 17 residues pruned to eliminate duplicates Z: 18 9.709 2.027 0.445 0.348 0.706 0.176 CB 1.344 18 residues pruned to eliminate duplicates Z: 15 8.638 2.073 0.176 0.352 0.786 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 20 14.975 2.145 0.493 0.440 0.737 0.579 CB 1.550 20 residues pruned to eliminate duplicates Z: 12 9.545 2.216 0.282 0.446 0.727 0.545 CB 1.474 12 residues pruned to eliminate duplicates Z: 18 12.853 2.148 0.291 0.416 0.824 0.529 CB 1.490 18 residues pruned to eliminate duplicates Z: 12 8.968 2.153 0.211 0.420 0.818 0.545 CB 1.378 12 residues pruned to eliminate duplicates Z: 11 14.648 2.292 0.312 0.460 0.900 0.700 CB 1.782 11 residues pruned to eliminate duplicates Z: 11 9.626 2.246 0.110 0.460 0.700 0.600 CB 1.817 11 residues pruned to eliminate duplicates Z: 12 13.154 2.211 0.406 0.472 0.727 0.545 CB 1.805 12 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 8 E: 13 F: 19 G: 13 H: 19 I: 7 J: 26 CC for partial structure against native data = 17.63 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.641, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.735, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.784, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.771, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.762, Connect. = 0.788 for dens.mod. cycle 5 = 0.300, Contrast = 0.754, Connect. = 0.789 for dens.mod. cycle 6 = 0.300, Contrast = 0.747, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.734, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.729, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1150 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.772 2.000 0.492 0.670 0.800 0.600 CB 1.673 B: 15 19.001 2.004 0.679 0.683 0.929 0.786 CB 1.374 10 residues pruned to eliminate duplicates C: 7 8.563 2.015 0.897 0.371 0.833 0.500 CB 1.261 D: 11 10.842 2.050 0.373 0.483 0.800 0.500 CB 1.549 E: 9 9.367 2.188 -0.079 0.577 1.000 0.500 CB 1.525 F: 13 15.116 1.840 0.543 0.722 0.917 0.667 CB 1.372 G: 12 15.845 2.119 0.345 0.772 1.000 0.818 CB 1.317 12 residues pruned to eliminate duplicates H: 12 25.855 2.221 0.714 0.851 1.000 0.818 CB 1.516 16 residues pruned to eliminate duplicates I: 11 15.728 2.227 0.254 0.692 0.800 0.500 O 1.868 J: 7 3.708 1.578 0.927 0.519 0.667 0.333 CB 0.733 K: 7 5.478 1.950 0.390 0.395 0.667 0.667 CB 1.384 L: 13 23.309 2.195 0.800 0.742 0.917 0.417 CB 1.496 13 residues pruned to eliminate duplicates M: 12 13.066 1.782 0.564 0.822 0.909 0.727 CB 1.176 N: 9 17.835 2.105 0.265 0.886 1.000 0.875 CB 1.709 9 residues pruned to eliminate duplicates O: 6 6.737 1.538 0.905 0.794 0.800 0.600 CB 0.994 P: 11 14.392 2.103 0.453 0.674 0.800 0.500 CB 1.585 12 residues pruned to eliminate duplicates Q: 12 14.333 1.993 0.538 0.782 0.818 0.727 CB 1.344 12 residues pruned to eliminate duplicates R: 15 11.213 1.966 0.276 0.524 0.786 0.643 CB 1.485 15 residues pruned to eliminate duplicates S: 13 16.505 2.058 0.458 0.788 0.917 0.917 CB 1.345 12 residues pruned to eliminate duplicates T: 9 7.950 2.130 -0.107 0.540 0.875 0.500 CB 1.624 9 residues pruned to eliminate duplicates U: 8 7.220 2.028 0.216 0.650 0.857 0.286 CB 1.123 V: 6 3.198 1.698 0.702 0.412 0.800 0.400 CB 0.678 W: 6 3.471 1.690 0.125 0.491 0.800 0.600 CB 1.029 X: 9 7.103 1.978 0.209 0.379 0.750 0.375 N 1.593 8 residues pruned to eliminate duplicates Y: 13 5.982 1.867 0.333 0.529 0.583 0.333 CB 1.156 Z: 6 4.777 2.012 0.181 0.866 1.000 1.000 CB 0.658 6 residues pruned to eliminate duplicates Z: 13 4.555 1.720 0.666 0.327 0.583 0.500 N 0.951 13 residues pruned to eliminate duplicates Z: 7 13.193 1.733 1.238 0.757 0.833 0.500 O 1.325 Z: 6 7.325 1.810 0.383 0.650 0.800 0.600 O 1.422 Z: 12 6.252 1.682 0.426 0.748 0.727 0.455 CB 0.866 Z: 13 19.119 2.113 0.496 0.712 0.917 0.417 CB 1.571 13 residues pruned to eliminate duplicates Z: 16 8.565 1.916 0.441 0.303 0.667 0.267 CB 1.496 16 residues pruned to eliminate duplicates Z: 8 9.444 1.632 0.919 0.711 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 12 3.480 1.816 0.160 0.354 0.545 0.182 CB 1.068 11 residues pruned to eliminate duplicates Z: 8 2.150 1.778 0.118 0.280 0.571 0.429 CB 0.917 Z: 9 11.397 2.008 0.344 0.807 1.000 1.000 CB 1.142 Z: 9 14.846 2.069 0.169 0.834 1.000 0.750 O 1.627 9 residues pruned to eliminate duplicates Z: 8 8.381 1.899 0.623 0.450 0.714 0.571 O 1.514 Z: 7 9.948 1.892 0.831 0.609 0.833 0.333 CB 1.268 9 residues pruned to eliminate duplicates Z: 9 3.320 1.734 0.317 0.370 0.625 0.250 CB 0.945 Z: 12 6.773 1.981 0.043 0.288 1.000 0.545 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 17.434 2.043 0.480 0.790 0.889 0.444 O 1.677 12 residues pruned to eliminate duplicates Z: 9 11.937 1.818 0.420 0.848 1.000 0.625 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 4.465 1.578 0.327 0.446 0.800 0.400 CA 1.259 Z: 9 8.359 2.135 0.099 0.760 0.625 0.625 CB 1.599 9 residues pruned to eliminate duplicates Z: 9 2.338 1.739 0.117 0.382 0.750 0.500 CB 0.644 Z: 7 7.450 1.614 1.088 0.749 0.833 0.667 CB 0.867 6 residues pruned to eliminate duplicates Z: 15 19.395 2.065 0.442 0.784 1.000 0.500 CB 1.356 13 residues pruned to eliminate duplicates Z: 7 9.917 1.839 0.622 0.679 0.833 0.500 N 1.381 7 residues pruned to eliminate duplicates Z: 6 2.019 1.582 -0.253 0.269 1.000 0.600 CB 0.994 Z: 15 10.974 1.857 0.691 0.366 0.857 0.429 CB 1.258 8 residues pruned to eliminate duplicates Z: 7 15.551 2.083 0.269 0.839 1.000 0.667 O 1.793 7 residues pruned to eliminate duplicates Z: 7 15.604 2.062 0.823 0.855 0.833 0.333 CB 1.501 7 residues pruned to eliminate duplicates Z: 6 5.249 1.878 0.361 0.774 0.800 0.800 CB 0.900 6 residues pruned to eliminate duplicates Z: 9 9.033 2.035 0.208 0.837 0.750 0.625 CB 1.296 9 residues pruned to eliminate duplicates Z: 6 2.856 1.563 0.344 0.413 0.600 0.400 CB 1.109 Z: 8 4.807 1.706 0.246 0.327 0.857 0.429 CB 1.206 Z: 10 12.489 1.721 0.895 0.716 0.889 0.667 CB 1.181 8 residues pruned to eliminate duplicates Z: 9 9.462 1.910 0.488 0.783 0.875 0.750 CB 1.049 9 residues pruned to eliminate duplicates Z: 8 6.193 1.718 -0.101 0.841 1.000 1.000 O 1.131 Z: 14 15.759 2.062 0.790 0.745 0.846 0.615 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 8.116 1.812 0.206 0.844 1.000 0.800 CB 1.235 Z: 6 2.388 1.431 0.596 0.262 0.600 0.600 O 1.023 Z: 17 20.005 1.988 0.679 0.799 0.812 0.688 CB 1.420 18 residues pruned to eliminate duplicates Z: 8 4.522 1.662 -0.005 0.406 0.857 0.429 CB 1.330 7 residues pruned to eliminate duplicates Z: 6 3.084 1.535 0.456 0.449 0.600 0.400 CB 1.084 Z: 10 5.554 1.831 0.375 0.295 0.778 0.333 N 1.189 10 residues pruned to eliminate duplicates Z: 13 14.915 1.945 0.418 0.795 0.917 0.833 CB 1.315 13 residues pruned to eliminate duplicates Z: 14 15.753 2.007 0.521 0.768 1.000 0.769 CB 1.128 15 residues pruned to eliminate duplicates Z: 8 5.200 1.895 0.131 0.387 0.714 0.429 CB 1.448 6 residues pruned to eliminate duplicates Z: 11 9.752 1.982 0.323 0.470 0.900 0.500 N 1.347 11 residues pruned to eliminate duplicates Z: 6 4.939 1.704 0.427 0.635 0.800 0.400 CB 1.001 Z: 6 2.201 1.531 0.007 0.411 0.800 0.400 O 0.876 Z: 7 4.599 1.770 0.250 0.382 0.833 0.667 O 1.154 7 residues pruned to eliminate duplicates Z: 6 2.122 1.441 0.470 0.443 0.600 0.600 CB 0.792 Z: 7 3.700 1.694 0.150 0.452 0.667 0.667 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 2.726 1.966 0.576 0.349 0.800 0.600 CB 0.580 Z: 15 6.024 1.630 0.144 0.312 0.786 0.286 O 1.353 7 residues pruned to eliminate duplicates Z: 9 4.423 1.528 0.915 0.309 0.625 0.125 CB 1.057 Z: 6 4.180 1.739 0.318 0.290 0.800 0.600 C 1.290 Z: 15 8.472 1.823 0.236 0.473 0.786 0.429 CB 1.315 16 residues pruned to eliminate duplicates Z: 15 10.153 1.947 0.486 0.292 0.786 0.571 CB 1.508 15 residues pruned to eliminate duplicates Z: 14 15.180 1.882 0.639 0.748 0.846 0.538 CB 1.293 13 residues pruned to eliminate duplicates Z: 15 18.202 1.799 0.771 0.811 0.929 0.643 CB 1.254 15 residues pruned to eliminate duplicates 6 1.901 1.256 -0.007 0.448 0.800 0.400 N 0.899 ? Z: 7 2.980 1.457 0.165 0.491 0.667 0.500 O 1.084 Z: 10 4.219 1.762 0.091 0.395 0.667 0.333 CB 1.226 Z: 15 11.176 2.015 0.294 0.609 0.714 0.357 CB 1.447 15 residues pruned to eliminate duplicates Z: 6 8.306 1.754 0.626 0.726 0.800 0.800 CB 1.328 6 residues pruned to eliminate duplicates Z: 8 3.493 1.609 0.431 0.249 0.857 0.571 CB 0.893 Z: 6 4.778 1.802 0.120 0.611 1.000 0.600 CB 0.953 Z: 6 3.154 1.397 0.743 0.737 1.000 0.400 CB 0.468 Z: 8 6.527 1.542 0.615 0.699 0.714 0.429 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 6.447 1.727 0.899 0.351 0.875 0.375 CB 0.933 6 1.833 1.252 0.318 0.297 0.600 0.400 CB 1.040 ? Z: 8 6.170 1.753 0.596 0.607 0.857 0.714 CB 0.879 12 residues pruned to eliminate duplicates Z: 9 4.185 1.482 0.164 0.375 0.750 0.375 CB 1.306 7 residues pruned to eliminate duplicates Z: 13 5.884 1.437 0.604 0.421 0.667 0.500 CB 1.200 Z: 12 13.166 2.080 0.493 0.591 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 6 3.377 1.570 0.242 0.336 0.800 0.400 CB 1.158 Z: 6 3.822 1.033 1.881 0.709 0.800 0.400 CA 0.593 Z: 10 18.788 1.996 0.379 0.849 1.000 0.778 CB 1.686 9 residues pruned to eliminate duplicates Z: 6 2.815 1.426 0.940 0.394 0.600 0.400 CB 0.849 Z: 9 7.125 1.767 0.294 0.839 1.000 0.625 CB 0.823 Z: 6 3.243 1.325 0.315 0.474 0.800 0.600 CB 1.068 6 1.556 1.456 0.344 0.466 0.600 0.400 CB 0.613 ? 8 1.780 1.239 0.217 0.157 0.714 0.286 O 0.950 ? Z: 7 3.167 1.416 0.302 0.679 0.833 0.667 CB 0.714 7 residues pruned to eliminate duplicates Z: 7 4.696 1.519 0.111 0.584 1.000 0.500 N 1.047 7 residues pruned to eliminate duplicates Z: 6 2.035 1.738 0.607 0.289 0.600 0.600 CB 0.689 Using tripeptides from previous cycle as seeds Z: 6 2.441 1.662 0.666 0.261 0.400 0.400 CB 1.294 Z: 6 3.881 1.619 0.448 0.306 0.800 0.200 CB 1.149 5 residues pruned to eliminate duplicates Z: 7 4.244 1.575 0.537 0.290 0.667 0.333 CB 1.358 6 residues pruned to eliminate duplicates Z: 6 4.020 1.711 -0.119 0.423 1.000 0.600 CB 1.292 Z: 6 5.284 1.586 -0.039 0.646 1.000 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 7 15.385 1.938 0.848 0.844 1.000 1.000 CB 1.305 8 residues pruned to eliminate duplicates Z: 8 13.770 1.799 0.656 0.792 1.000 0.714 N 1.353 7 residues pruned to eliminate duplicates Z: 7 10.466 1.826 0.755 0.731 1.000 0.167 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 10.425 1.730 0.984 0.633 0.750 0.625 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 6.897 1.724 0.580 0.460 0.857 0.286 N 1.163 8 residues pruned to eliminate duplicates Z: 8 8.295 1.706 1.004 0.622 0.714 0.286 CB 1.144 8 residues pruned to eliminate duplicates Z: 10 11.751 1.718 0.776 0.720 0.889 0.556 CB 1.184 10 residues pruned to eliminate duplicates Z: 8 10.208 1.957 0.258 0.523 1.000 0.429 CB 1.531 9 residues pruned to eliminate duplicates Z: 6 2.869 1.639 0.324 0.594 0.800 0.600 CB 0.676 6 residues pruned to eliminate duplicates Z: 8 4.997 1.779 0.122 0.376 0.857 0.286 CB 1.260 8 residues pruned to eliminate duplicates Z: 13 4.457 1.643 0.125 0.332 0.750 0.333 CB 1.116 12 residues pruned to eliminate duplicates Z: 8 6.199 1.835 0.234 0.535 0.857 0.429 CB 1.167 9 residues pruned to eliminate duplicates Z: 13 15.083 1.885 0.461 0.890 0.917 0.833 CB 1.240 13 residues pruned to eliminate duplicates Z: 12 17.162 2.114 0.467 0.820 0.909 0.636 CB 1.390 12 residues pruned to eliminate duplicates Z: 12 11.554 2.093 0.670 0.570 0.727 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 12 13.002 2.079 0.642 0.477 0.909 0.545 CB 1.292 12 residues pruned to eliminate duplicates Z: 13 14.673 2.046 0.604 0.661 0.917 0.500 CB 1.213 14 residues pruned to eliminate duplicates Z: 13 22.431 2.033 0.714 0.829 1.000 0.583 CB 1.398 12 residues pruned to eliminate duplicates Z: 14 18.279 1.926 0.846 0.758 0.923 0.462 CB 1.228 14 residues pruned to eliminate duplicates Z: 13 21.080 2.014 0.651 0.799 1.000 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 13 18.602 2.048 0.805 0.788 0.750 0.583 CB 1.504 14 residues pruned to eliminate duplicates Z: 13 20.297 2.070 0.519 0.830 0.917 0.583 CB 1.529 13 residues pruned to eliminate duplicates Z: 13 20.158 2.056 0.732 0.804 0.833 0.667 CB 1.504 13 residues pruned to eliminate duplicates Z: 12 13.358 2.111 0.150 0.534 1.000 0.364 CB 1.604 20 residues pruned to eliminate duplicates Z: 6 2.275 1.519 0.294 0.214 0.800 0.600 O 0.906 6 residues pruned to eliminate duplicates Z: 12 10.853 2.049 0.175 0.498 0.909 0.273 CB 1.498 12 residues pruned to eliminate duplicates Z: 13 6.110 1.942 0.063 0.337 0.667 0.167 CB 1.531 13 residues pruned to eliminate duplicates Z: 16 7.091 1.926 0.275 0.290 0.667 0.333 CB 1.417 16 residues pruned to eliminate duplicates Z: 20 9.303 1.761 0.290 0.316 0.895 0.316 CB 1.286 20 residues pruned to eliminate duplicates Z: 16 9.490 1.955 0.144 0.404 0.933 0.133 CB 1.298 16 residues pruned to eliminate duplicates Z: 20 7.035 1.875 0.277 0.375 0.684 0.263 CB 1.126 20 residues pruned to eliminate duplicates Z: 9 4.454 1.555 0.613 0.337 0.875 0.250 CB 0.857 15 residues pruned to eliminate duplicates Z: 7 8.019 1.873 0.150 0.716 1.000 0.667 O 1.249 7 residues pruned to eliminate duplicates Z: 7 11.017 1.850 0.421 0.610 1.000 0.667 N 1.540 7 residues pruned to eliminate duplicates Z: 6 10.156 1.836 0.373 0.708 1.000 0.600 O 1.491 6 residues pruned to eliminate duplicates Z: 8 7.397 1.802 0.084 0.518 1.000 0.571 CB 1.405 9 residues pruned to eliminate duplicates Z: 11 17.588 2.267 0.244 0.680 0.900 0.400 O 1.859 10 residues pruned to eliminate duplicates Z: 11 14.625 2.017 0.561 0.658 0.800 0.500 O 1.587 11 residues pruned to eliminate duplicates Z: 12 12.314 2.211 0.311 0.646 0.636 0.545 CB 1.756 10 residues pruned to eliminate duplicates Z: 9 16.175 2.155 0.292 0.811 1.000 0.500 O 1.566 13 residues pruned to eliminate duplicates Z: 8 13.173 2.125 0.263 0.838 0.857 0.571 CB 1.617 8 residues pruned to eliminate duplicates Z: 13 16.819 2.067 0.494 0.701 0.833 0.583 CB 1.571 13 residues pruned to eliminate duplicates Z: 7 16.248 2.156 0.453 0.795 1.000 0.500 CB 1.635 7 residues pruned to eliminate duplicates Z: 11 18.790 2.168 0.464 0.717 0.900 0.700 CB 1.709 11 residues pruned to eliminate duplicates Z: 14 13.700 2.030 0.376 0.617 0.846 0.385 CB 1.439 14 residues pruned to eliminate duplicates Z: 13 18.273 2.127 0.529 0.705 0.917 0.583 CB 1.468 13 residues pruned to eliminate duplicates Z: 15 20.545 2.042 0.693 0.653 0.929 0.571 CB 1.483 15 residues pruned to eliminate duplicates Z: 15 19.498 2.071 0.432 0.497 1.000 0.286 CB 1.761 15 residues pruned to eliminate duplicates Z: 16 14.562 2.035 0.548 0.510 0.800 0.400 CB 1.477 16 residues pruned to eliminate duplicates Z: 16 18.661 2.060 0.578 0.589 0.867 0.467 CB 1.569 16 residues pruned to eliminate duplicates Z: 16 16.929 2.101 0.464 0.559 0.867 0.400 CB 1.549 16 residues pruned to eliminate duplicates Z: 14 15.913 2.107 0.437 0.636 0.846 0.692 CB 1.516 14 residues pruned to eliminate duplicates Z: 17 16.313 2.018 0.602 0.527 0.812 0.375 CB 1.510 14 residues pruned to eliminate duplicates Z: 13 22.966 2.241 0.614 0.888 0.917 0.917 CB 1.441 13 residues pruned to eliminate duplicates Z: 16 20.921 2.083 0.598 0.594 0.933 0.800 CB 1.590 16 residues pruned to eliminate duplicates Z: 19 20.056 2.033 0.531 0.613 0.833 0.500 CB 1.637 19 residues pruned to eliminate duplicates Z: 8 8.551 1.986 0.586 0.462 0.857 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 16 16.953 2.142 0.436 0.589 0.867 0.667 CB 1.508 16 residues pruned to eliminate duplicates Z: 20 20.439 2.021 0.615 0.619 0.895 0.632 CB 1.435 20 residues pruned to eliminate duplicates Z: 15 20.223 2.109 0.683 0.823 0.857 0.571 CB 1.343 15 residues pruned to eliminate duplicates Z: 13 15.583 2.111 0.317 0.727 0.917 0.500 CB 1.439 13 residues pruned to eliminate duplicates Z: 10 11.484 1.888 0.743 0.714 0.889 0.222 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 8.732 1.936 0.977 0.766 1.000 0.833 CB 0.735 7 residues pruned to eliminate duplicates Z: 12 8.148 1.813 0.660 0.628 0.727 0.273 CB 0.995 12 residues pruned to eliminate duplicates Z: 8 8.749 1.775 0.862 0.851 1.000 0.857 CB 0.740 9 residues pruned to eliminate duplicates Z: 7 9.525 1.925 0.852 0.824 1.000 0.500 CB 0.824 8 residues pruned to eliminate duplicates Z: 12 8.360 1.807 0.020 0.774 0.909 0.455 CB 1.181 18 residues pruned to eliminate duplicates Z: 11 4.199 1.445 0.530 0.496 0.700 0.300 N 0.861 11 residues pruned to eliminate duplicates Z: 13 11.784 1.978 0.256 0.704 0.917 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 13 14.777 1.724 0.678 0.846 1.000 0.500 N 1.096 13 residues pruned to eliminate duplicates Z: 9 9.728 1.867 0.829 0.636 0.750 0.375 N 1.182 9 residues pruned to eliminate duplicates Z: 9 6.083 1.982 0.726 0.510 0.750 0.250 CB 0.830 9 residues pruned to eliminate duplicates Z: 9 5.057 1.957 0.753 0.506 0.625 0.250 CB 0.829 9 residues pruned to eliminate duplicates Z: 21 13.301 2.029 0.472 0.442 0.750 0.450 CB 1.409 32 residues pruned to eliminate duplicates Z: 13 15.746 1.782 0.689 0.710 0.917 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 11 7.523 1.817 0.575 0.574 0.900 0.400 CB 0.860 11 residues pruned to eliminate duplicates Z: 18 7.993 1.948 0.578 0.397 0.706 0.353 CB 0.996 18 residues pruned to eliminate duplicates Z: 15 7.395 1.986 0.314 0.275 0.714 0.357 CB 1.367 15 residues pruned to eliminate duplicates Z: 18 8.704 1.856 0.558 0.347 0.706 0.353 CB 1.220 18 residues pruned to eliminate duplicates Z: 8 3.012 1.780 0.707 0.187 0.429 0.143 N 1.272 8 residues pruned to eliminate duplicates Z: 21 12.058 2.069 0.695 0.406 0.650 0.350 CB 1.305 21 residues pruned to eliminate duplicates Z: 11 13.760 2.128 0.473 0.468 0.900 0.300 N 1.593 11 residues pruned to eliminate duplicates Z: 20 16.643 2.078 0.630 0.478 0.789 0.421 N 1.460 22 residues pruned to eliminate duplicates Z: 6 9.654 2.234 0.155 0.638 1.000 0.600 CB 1.471 6 residues pruned to eliminate duplicates Z: 11 10.173 2.122 0.287 0.489 0.800 0.500 CB 1.489 11 residues pruned to eliminate duplicates Z: 25 12.547 2.033 0.235 0.417 0.792 0.625 CB 1.405 25 residues pruned to eliminate duplicates Z: 23 14.533 2.029 0.575 0.405 0.773 0.409 CB 1.387 23 residues pruned to eliminate duplicates Z: 7 6.128 2.108 0.343 0.505 0.833 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 17 9.271 2.042 0.586 0.290 0.688 0.438 CB 1.318 17 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 8 D: 13 E: 19 F: 10 G: 19 H: 10 I: 25 CC for partial structure against native data = 18.08 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.661, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.752, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.777, Connect. = 0.785 for dens.mod. cycle 4 = 0.300, Contrast = 0.766, Connect. = 0.787 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.788 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.735, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.728, Connect. = 0.792 for dens.mod. cycle 9 = 0.300, Contrast = 0.723, Connect. = 0.792 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1104 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 270 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 17.786 2.410 0.546 0.776 1.000 0.833 CB 1.526 B: 14 9.931 1.960 0.185 0.383 0.923 0.538 CB 1.456 C: 12 21.990 2.309 0.518 0.797 0.909 0.818 CB 1.604 7 residues pruned to eliminate duplicates D: 13 11.891 1.971 0.285 0.843 0.833 0.667 CB 1.212 E: 12 16.660 2.113 0.342 0.826 1.000 0.909 CB 1.337 12 residues pruned to eliminate duplicates F: 11 18.782 2.332 0.428 0.782 0.900 0.500 CB 1.546 11 residues pruned to eliminate duplicates G: 10 10.344 1.716 0.473 0.753 0.889 0.667 CB 1.225 H: 8 7.651 1.698 0.443 0.737 1.000 0.429 CB 0.954 8 residues pruned to eliminate duplicates I: 21 11.902 1.991 0.513 0.449 0.750 0.500 CB 1.241 10 residues pruned to eliminate duplicates J: 8 9.077 2.191 0.044 0.474 0.857 0.714 CB 1.797 12 residues pruned to eliminate duplicates K: 11 16.897 2.310 0.439 0.831 0.900 0.800 CB 1.343 11 residues pruned to eliminate duplicates L: 8 10.049 1.682 0.480 0.784 1.000 0.714 O 1.188 8 residues pruned to eliminate duplicates M: 8 5.478 1.874 0.496 0.796 0.857 0.571 CB 0.665 N: 7 4.491 1.945 0.240 0.384 0.833 0.500 CB 1.032 O: 7 5.971 2.160 0.004 0.478 0.833 0.500 CB 1.379 5 residues pruned to eliminate duplicates P: 10 14.679 1.937 0.761 0.615 0.889 0.556 CB 1.448 10 residues pruned to eliminate duplicates Q: 11 8.627 2.124 0.004 0.408 0.900 0.500 CB 1.567 10 residues pruned to eliminate duplicates R: 10 6.377 1.738 0.619 0.278 0.667 0.333 N 1.457 8 residues pruned to eliminate duplicates S: 11 4.816 1.775 0.534 0.295 0.700 0.300 CB 1.005 T: 7 8.887 1.790 0.459 0.826 1.000 0.667 CB 1.048 7 residues pruned to eliminate duplicates U: 7 10.975 1.942 0.290 0.753 1.000 0.667 O 1.427 7 residues pruned to eliminate duplicates V: 9 17.218 1.836 0.770 0.752 1.000 0.500 CB 1.496 W: 18 14.974 2.011 0.358 0.581 0.882 0.529 CB 1.394 18 residues pruned to eliminate duplicates X: 9 10.492 1.788 0.665 0.755 1.000 0.625 CB 0.993 Y: 7 4.624 1.863 -0.034 0.564 0.833 0.667 CB 1.184 Z: 6 5.049 1.755 0.001 0.603 0.800 0.400 CB 1.457 Z: 8 12.425 1.836 0.630 0.777 0.857 0.571 CB 1.435 8 residues pruned to eliminate duplicates Z: 13 25.617 2.175 0.744 0.880 1.000 0.750 CB 1.413 21 residues pruned to eliminate duplicates Z: 11 8.509 1.780 0.440 0.699 0.900 0.500 CB 0.973 11 residues pruned to eliminate duplicates Z: 7 10.287 1.841 0.640 0.380 1.000 0.333 CA 1.580 Z: 12 19.655 2.153 0.440 0.872 1.000 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 10 6.846 1.719 0.183 0.495 0.889 0.556 CB 1.268 Z: 13 17.899 2.206 0.314 0.801 0.917 0.750 CB 1.495 13 residues pruned to eliminate duplicates Z: 6 2.624 1.344 0.934 0.293 0.600 0.400 CB 0.949 Z: 6 3.279 1.458 0.369 0.326 0.800 0.600 N 1.113 Z: 8 8.091 1.602 0.672 0.679 0.857 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 6 6.393 1.767 -0.027 0.839 1.000 0.800 CB 1.243 Z: 13 18.898 2.201 0.561 0.799 0.917 0.667 CB 1.333 13 residues pruned to eliminate duplicates Z: 6 7.013 2.023 0.208 0.539 0.800 0.400 CB 1.543 Z: 10 8.228 1.635 0.720 0.668 0.889 0.667 CB 0.939 10 residues pruned to eliminate duplicates Z: 8 5.801 1.817 0.214 0.493 0.857 0.571 CB 1.167 Z: 12 10.096 1.773 0.121 0.859 0.909 0.727 CB 1.240 16 residues pruned to eliminate duplicates Z: 8 4.812 1.625 0.415 0.367 0.714 0.429 CB 1.278 Z: 9 6.990 1.832 -0.025 0.466 1.000 0.375 CB 1.432 8 residues pruned to eliminate duplicates Z: 7 3.642 1.549 0.426 0.337 0.667 0.500 CB 1.207 6 1.378 1.385 -0.109 0.207 0.600 0.400 O 1.178 ? Z: 6 4.975 1.618 0.372 0.871 0.800 0.600 CB 0.914 6 residues pruned to eliminate duplicates Z: 9 5.205 1.648 0.728 0.378 0.625 0.500 N 1.177 9 residues pruned to eliminate duplicates Z: 19 17.655 2.081 0.545 0.573 0.833 0.333 CB 1.447 20 residues pruned to eliminate duplicates Z: 14 7.083 1.489 0.318 0.460 0.923 0.308 CB 1.130 Z: 6 4.776 2.044 0.459 0.871 0.800 0.800 CB 0.653 Z: 8 11.283 1.825 0.568 0.856 1.000 1.000 CB 1.099 8 residues pruned to eliminate duplicates Z: 12 7.099 1.803 0.619 0.350 0.636 0.364 CB 1.357 Z: 9 15.310 1.864 0.554 0.857 1.000 1.000 CB 1.377 9 residues pruned to eliminate duplicates Z: 9 9.893 1.583 0.529 0.783 0.875 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 9 6.256 1.640 0.618 0.409 0.625 0.375 CB 1.468 9 residues pruned to eliminate duplicates Z: 12 14.724 2.107 0.690 0.713 0.818 0.455 CB 1.257 15 residues pruned to eliminate duplicates Z: 11 11.164 1.829 0.424 0.518 0.900 0.600 CB 1.479 Z: 10 8.237 2.146 0.117 0.650 0.667 0.556 CB 1.494 10 residues pruned to eliminate duplicates Z: 7 3.088 1.376 0.223 0.482 0.833 0.500 CB 0.915 Z: 9 3.422 1.480 0.728 0.159 0.750 0.500 CB 0.957 6 1.522 1.649 0.190 0.291 0.600 0.400 CB 0.731 ? Z: 8 13.506 1.814 0.844 0.839 1.000 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 13 21.204 2.046 0.593 0.823 1.000 0.667 CB 1.420 12 residues pruned to eliminate duplicates Z: 11 9.607 2.070 -0.073 0.569 0.900 0.600 CB 1.645 11 residues pruned to eliminate duplicates Z: 6 5.535 1.843 0.528 0.845 0.800 0.800 CB 0.817 Z: 6 3.747 1.686 0.305 0.446 0.600 0.400 CB 1.343 Z: 6 6.093 1.580 0.489 0.680 1.000 0.600 CB 0.982 8 1.708 1.312 0.457 0.238 0.429 0.286 O 1.068 ? Z: 6 2.901 1.689 0.007 0.335 0.800 0.600 N 1.142 5 residues pruned to eliminate duplicates Z: 13 17.266 2.025 0.523 0.824 0.917 0.333 CB 1.332 13 residues pruned to eliminate duplicates Z: 7 3.828 1.659 0.771 0.228 0.667 0.500 CB 1.097 Z: 8 6.069 1.599 0.391 0.565 0.857 0.571 CB 1.129 Z: 7 11.270 1.998 0.469 0.713 0.833 0.333 CB 1.550 7 residues pruned to eliminate duplicates Z: 9 4.615 1.692 0.347 0.424 0.750 0.500 N 1.033 8 residues pruned to eliminate duplicates Z: 8 7.600 1.797 0.585 0.431 0.857 0.286 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 2.552 1.222 0.356 0.447 1.000 0.400 CB 0.728 Z: 10 8.682 1.769 0.691 0.749 1.000 0.333 CB 0.775 10 residues pruned to eliminate duplicates Z: 12 16.139 2.289 0.384 0.796 0.909 0.636 CB 1.304 12 residues pruned to eliminate duplicates Z: 16 8.696 1.932 0.201 0.447 0.800 0.533 CB 1.277 16 residues pruned to eliminate duplicates Z: 8 9.653 1.775 0.458 0.839 1.000 0.714 CB 1.053 8 residues pruned to eliminate duplicates Z: 6 5.631 1.708 0.404 0.804 0.800 0.600 CB 1.006 Z: 11 7.258 1.833 0.215 0.453 0.900 0.500 CB 1.202 11 residues pruned to eliminate duplicates Z: 11 5.690 1.456 0.393 0.425 0.800 0.500 N 1.199 11 residues pruned to eliminate duplicates Z: 6 4.847 2.085 -0.069 0.338 1.000 0.800 CB 1.333 6 residues pruned to eliminate duplicates 6 1.077 1.327 0.489 0.233 0.400 0.200 N 0.831 ? Z: 6 3.991 1.597 0.473 0.279 0.800 0.400 CB 1.217 Z: 6 4.107 1.761 0.459 0.483 0.800 0.600 N 0.909 Z: 10 4.537 1.706 0.484 0.454 0.667 0.444 CB 0.939 Z: 10 8.823 1.937 0.302 0.764 0.889 0.556 CB 1.038 8 residues pruned to eliminate duplicates Z: 7 4.447 1.911 -0.214 0.549 0.833 0.333 CB 1.384 6 residues pruned to eliminate duplicates Z: 13 16.291 1.965 0.351 0.897 1.000 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 9 3.553 1.581 0.321 0.596 0.750 0.500 CB 0.732 9 residues pruned to eliminate duplicates Z: 16 12.214 1.877 0.264 0.499 0.933 0.333 CB 1.426 11 residues pruned to eliminate duplicates Z: 8 3.111 1.586 0.369 0.384 0.714 0.571 CB 0.858 Z: 6 2.808 1.436 0.615 0.305 0.800 0.400 CB 0.841 Z: 7 2.801 1.411 0.906 0.203 0.667 0.167 N 0.907 Z: 9 8.190 1.789 0.134 0.796 0.875 0.625 O 1.259 6 residues pruned to eliminate duplicates Z: 9 3.724 1.473 0.479 0.283 0.750 0.375 O 1.028 9 residues pruned to eliminate duplicates 7 1.977 1.219 0.390 0.324 0.667 0.333 O 0.867 ? 6 1.561 1.320 0.235 0.350 0.800 0.400 CB 0.630 ? Using tripeptides from previous cycle as seeds 6 1.563 1.519 -0.030 0.224 0.600 0.200 CB 1.092 ? Z: 9 5.418 1.656 0.415 0.322 0.750 0.500 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 7.098 1.686 0.507 0.406 0.750 0.500 CB 1.453 11 residues pruned to eliminate duplicates Z: 6 3.378 1.625 0.274 0.360 1.000 0.600 CB 0.849 6 residues pruned to eliminate duplicates Z: 10 5.432 1.702 0.192 0.446 0.778 0.444 CB 1.214 12 residues pruned to eliminate duplicates Z: 9 18.326 1.847 0.840 0.852 1.000 0.750 N 1.411 9 residues pruned to eliminate duplicates Z: 10 15.458 1.683 0.981 0.669 1.000 0.444 CB 1.321 10 residues pruned to eliminate duplicates Z: 8 14.006 1.784 0.924 0.818 0.857 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 7 14.268 1.895 0.808 0.819 1.000 0.667 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 7.098 1.757 0.633 0.646 0.667 0.500 N 1.322 7 residues pruned to eliminate duplicates Z: 8 20.630 1.960 1.069 0.777 1.000 0.429 CB 1.505 8 residues pruned to eliminate duplicates Z: 9 12.863 1.656 0.832 0.760 1.000 1.000 CB 1.190 9 residues pruned to eliminate duplicates Z: 9 4.114 1.723 0.157 0.485 0.625 0.125 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 5.988 1.861 0.200 0.482 0.857 0.286 CB 1.203 10 residues pruned to eliminate duplicates Z: 7 4.365 1.656 0.201 0.446 0.833 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 9 8.531 1.794 0.062 0.546 1.000 0.125 CB 1.514 7 residues pruned to eliminate duplicates Z: 13 18.713 2.137 0.357 0.807 1.000 0.583 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 19.375 2.101 0.451 0.810 1.000 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 13 15.975 2.045 0.413 0.776 0.917 0.500 CB 1.365 13 residues pruned to eliminate duplicates Z: 14 11.282 2.064 0.160 0.554 0.923 0.615 CB 1.344 14 residues pruned to eliminate duplicates Z: 13 17.910 2.091 0.466 0.733 1.000 0.583 CB 1.368 13 residues pruned to eliminate duplicates Z: 15 15.059 1.943 0.576 0.654 0.929 0.714 CB 1.227 13 residues pruned to eliminate duplicates Z: 13 14.720 2.095 0.363 0.810 0.833 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 15 9.621 1.924 0.338 0.564 0.857 0.500 CB 1.095 15 residues pruned to eliminate duplicates Z: 7 4.844 2.208 0.370 0.413 0.833 0.333 CB 0.860 7 residues pruned to eliminate duplicates Z: 15 13.250 1.953 0.393 0.649 1.000 0.500 CB 1.133 15 residues pruned to eliminate duplicates Z: 14 11.634 1.933 0.230 0.724 0.923 0.538 CB 1.202 14 residues pruned to eliminate duplicates Z: 17 9.635 1.919 0.191 0.310 0.812 0.312 CB 1.602 17 residues pruned to eliminate duplicates Z: 13 7.435 2.043 0.057 0.375 0.750 0.333 CB 1.515 13 residues pruned to eliminate duplicates Z: 11 9.343 2.152 -0.020 0.455 0.900 0.300 CB 1.630 11 residues pruned to eliminate duplicates Z: 13 8.529 1.888 0.066 0.380 0.917 0.417 CA 1.517 13 residues pruned to eliminate duplicates Z: 12 8.479 2.155 -0.062 0.451 0.818 0.455 CB 1.626 12 residues pruned to eliminate duplicates Z: 13 11.718 2.084 0.109 0.480 1.000 0.500 CB 1.493 13 residues pruned to eliminate duplicates Z: 6 4.471 2.067 -0.313 0.323 1.000 0.400 CB 1.711 6 residues pruned to eliminate duplicates Z: 10 6.533 2.266 -0.110 0.421 0.778 0.333 CB 1.507 10 residues pruned to eliminate duplicates Z: 11 8.341 2.191 0.001 0.430 0.900 0.300 CB 1.436 11 residues pruned to eliminate duplicates Z: 14 8.482 2.016 0.101 0.478 0.769 0.231 CB 1.409 14 residues pruned to eliminate duplicates Z: 13 9.423 2.042 0.131 0.438 0.833 0.333 CB 1.506 11 residues pruned to eliminate duplicates Z: 6 3.003 1.566 0.339 0.624 0.800 0.200 CB 0.712 6 residues pruned to eliminate duplicates Z: 11 7.201 1.928 0.247 0.364 0.700 0.300 CB 1.567 15 residues pruned to eliminate duplicates Z: 8 7.779 1.888 0.151 0.628 0.857 0.286 O 1.400 11 residues pruned to eliminate duplicates Z: 7 10.873 1.868 0.445 0.675 1.000 0.167 O 1.401 5 residues pruned to eliminate duplicates Z: 7 10.480 1.874 0.364 0.782 1.000 0.667 O 1.305 7 residues pruned to eliminate duplicates Z: 9 6.217 1.812 0.205 0.694 0.750 0.625 O 1.124 9 residues pruned to eliminate duplicates Z: 11 10.820 1.902 0.206 0.705 0.800 0.600 O 1.546 11 residues pruned to eliminate duplicates Z: 7 8.181 1.712 0.295 0.850 1.000 0.667 N 1.116 7 residues pruned to eliminate duplicates Z: 8 6.237 1.624 0.422 0.453 1.000 0.286 CB 1.070 6 residues pruned to eliminate duplicates Z: 15 22.670 2.176 0.432 0.732 1.000 0.786 CB 1.578 17 residues pruned to eliminate duplicates Z: 15 15.783 2.077 0.476 0.689 0.857 0.643 CB 1.351 15 residues pruned to eliminate duplicates Z: 18 17.466 2.045 0.636 0.529 0.882 0.647 CB 1.394 18 residues pruned to eliminate duplicates Z: 13 19.740 2.034 0.593 0.612 1.000 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 13 21.288 2.226 0.639 0.863 1.000 0.750 CB 1.235 13 residues pruned to eliminate duplicates Z: 16 12.086 2.023 0.408 0.565 0.800 0.533 CB 1.285 16 residues pruned to eliminate duplicates Z: 17 19.101 2.121 0.669 0.536 0.875 0.375 CB 1.489 17 residues pruned to eliminate duplicates Z: 21 14.899 1.972 0.577 0.512 0.850 0.500 CB 1.245 21 residues pruned to eliminate duplicates Z: 18 16.663 2.067 0.462 0.651 0.882 0.471 CB 1.316 18 residues pruned to eliminate duplicates Z: 19 18.219 2.080 0.466 0.576 0.944 0.611 CB 1.386 19 residues pruned to eliminate duplicates Z: 17 22.230 2.137 0.534 0.633 0.938 0.625 CB 1.596 15 residues pruned to eliminate duplicates Z: 12 23.207 2.344 0.556 0.834 1.000 0.636 CB 1.438 12 residues pruned to eliminate duplicates Z: 19 14.209 1.995 0.507 0.604 0.833 0.611 CB 1.211 19 residues pruned to eliminate duplicates Z: 17 17.771 2.140 0.466 0.614 0.875 0.500 CB 1.453 17 residues pruned to eliminate duplicates Z: 20 16.290 1.953 0.574 0.699 0.895 0.632 CB 1.133 20 residues pruned to eliminate duplicates Z: 11 6.737 1.839 0.590 0.511 0.800 0.400 CB 0.901 6 residues pruned to eliminate duplicates Z: 7 4.759 1.930 0.717 0.793 0.833 0.500 CB 0.544 7 residues pruned to eliminate duplicates Z: 6 6.891 2.089 1.026 0.685 0.800 0.400 CB 0.768 7 residues pruned to eliminate duplicates Z: 6 11.636 2.145 0.632 0.728 1.000 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 14 7.005 1.799 0.642 0.548 0.769 0.385 CB 0.816 14 residues pruned to eliminate duplicates Z: 8 3.014 1.593 0.387 0.604 0.571 0.143 CB 0.817 Z: 10 12.116 1.938 0.458 0.756 0.889 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 8 2.682 1.510 0.082 0.365 0.714 0.286 N 1.004 8 residues pruned to eliminate duplicates Z: 16 8.691 1.805 0.347 0.383 0.867 0.333 CB 1.206 16 residues pruned to eliminate duplicates Z: 11 8.671 1.857 0.296 0.478 0.900 0.500 N 1.293 11 residues pruned to eliminate duplicates Z: 9 8.361 1.882 0.189 0.734 0.875 0.375 CB 1.223 9 residues pruned to eliminate duplicates Z: 7 11.293 2.115 0.648 0.634 0.833 0.500 CB 1.400 7 residues pruned to eliminate duplicates Z: 12 3.786 1.830 0.125 0.284 0.636 0.091 CB 1.111 19 residues pruned to eliminate duplicates Z: 7 5.381 1.896 0.321 0.563 0.667 0.500 CB 1.238 7 residues pruned to eliminate duplicates Z: 23 14.090 1.997 0.522 0.455 0.818 0.364 CB 1.264 23 residues pruned to eliminate duplicates Z: 19 8.064 1.823 0.392 0.349 0.778 0.333 CB 1.134 19 residues pruned to eliminate duplicates Z: 20 12.497 1.905 0.411 0.375 0.895 0.368 CB 1.362 20 residues pruned to eliminate duplicates Z: 17 11.682 2.055 0.456 0.386 0.750 0.500 CB 1.469 17 residues pruned to eliminate duplicates Z: 7 4.300 1.696 -0.002 0.460 0.833 0.667 O 1.297 7 residues pruned to eliminate duplicates Z: 17 10.921 1.963 0.313 0.307 0.812 0.438 CB 1.615 16 residues pruned to eliminate duplicates Z: 7 16.701 1.936 0.708 0.754 1.000 0.500 O 1.644 7 residues pruned to eliminate duplicates Z: 17 9.660 2.020 0.117 0.320 0.812 0.375 CB 1.606 17 residues pruned to eliminate duplicates Z: 16 9.108 2.072 0.215 0.337 0.800 0.467 CB 1.395 16 residues pruned to eliminate duplicates Z: 31 13.182 2.000 0.375 0.313 0.767 0.433 CB 1.404 49 residues pruned to eliminate duplicates Z: 8 15.574 2.163 0.343 0.661 1.000 0.571 N 1.746 8 residues pruned to eliminate duplicates Z: 17 9.530 2.024 0.262 0.368 0.812 0.500 CB 1.323 17 residues pruned to eliminate duplicates Z: 17 9.080 2.040 0.243 0.342 0.750 0.438 CB 1.418 17 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 15 D: 9 E: 9 F: 15 G: 13 H: 18 I: 10 J: 28 CC for partial structure against native data = 16.37 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.642, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.755 for dens.mod. cycle 2 = 0.300, Contrast = 0.778, Connect. = 0.777 for dens.mod. cycle 3 = 0.300, Contrast = 0.765, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.758, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.749, Connect. = 0.785 for dens.mod. cycle 6 = 0.300, Contrast = 0.744, Connect. = 0.787 for dens.mod. cycle 7 = 0.300, Contrast = 0.736, Connect. = 0.788 for dens.mod. cycle 8 = 0.300, Contrast = 0.733, Connect. = 0.790 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.791 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1148 peaks > 0.5 sigma used to seed fragment search Space for about 561 unique residues taking solvent into account 276 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 16.960 2.193 0.518 0.715 0.846 0.462 CB 1.374 B: 13 19.283 2.184 0.433 0.795 0.917 0.750 CB 1.499 11 residues pruned to eliminate duplicates C: 10 15.275 2.390 0.600 0.748 0.778 0.667 CB 1.371 10 residues pruned to eliminate duplicates D: 8 17.582 2.390 0.218 0.810 1.000 1.000 CB 1.743 10 residues pruned to eliminate duplicates E: 13 24.082 2.283 0.587 0.822 1.000 0.417 CB 1.452 14 residues pruned to eliminate duplicates F: 14 9.250 1.868 0.580 0.545 0.769 0.308 CB 1.082 G: 14 15.426 2.147 0.632 0.597 0.769 0.385 CB 1.446 14 residues pruned to eliminate duplicates H: 9 11.027 1.683 0.501 0.510 1.000 0.750 CB 1.527 I: 10 3.932 1.791 0.144 0.325 0.667 0.556 CB 1.162 J: 8 3.392 1.627 0.025 0.528 0.571 0.429 C 1.308 K: 6 5.374 1.823 0.547 0.501 0.800 0.400 CB 1.063 L: 9 12.101 1.917 0.695 0.584 0.750 0.375 CB 1.620 M: 16 19.880 2.215 0.360 0.663 0.933 0.667 CB 1.570 14 residues pruned to eliminate duplicates N: 8 5.952 1.738 0.239 0.745 0.857 0.571 CB 0.980 O: 10 8.821 2.030 0.249 0.704 0.778 0.111 CB 1.239 6 residues pruned to eliminate duplicates P: 11 14.884 2.160 0.469 0.779 0.900 0.600 CB 1.289 11 residues pruned to eliminate duplicates Q: 10 14.005 2.013 0.490 0.800 1.000 0.556 CB 1.198 14 residues pruned to eliminate duplicates R: 11 5.661 1.856 0.443 0.402 0.700 0.500 CB 1.058 8 residues pruned to eliminate duplicates S: 7 5.225 1.946 0.073 0.360 1.000 0.667 CB 1.188 T: 14 22.720 2.125 0.725 0.860 1.000 0.692 CB 1.264 16 residues pruned to eliminate duplicates U: 9 6.265 1.875 0.480 0.447 0.750 0.375 CB 1.124 7 residues pruned to eliminate duplicates V: 13 14.106 2.016 0.273 0.751 1.000 0.583 CB 1.268 12 residues pruned to eliminate duplicates W: 7 4.851 1.956 -0.171 0.306 1.000 0.500 CB 1.516 X: 7 3.679 1.813 0.232 0.243 0.667 0.333 CB 1.358 Y: 8 9.792 1.733 0.679 0.785 0.857 0.714 CB 1.155 Z: 9 6.560 2.133 0.454 0.722 0.875 0.500 CB 0.699 6 residues pruned to eliminate duplicates Z: 9 7.904 1.632 0.868 0.414 0.750 0.375 N 1.337 Z: 10 5.685 1.682 -0.105 0.491 1.000 0.333 CB 1.270 Z: 9 9.018 1.853 -0.044 0.663 1.000 0.375 CB 1.549 10 residues pruned to eliminate duplicates Z: 12 9.493 1.906 0.731 0.426 0.818 0.455 CB 1.145 10 residues pruned to eliminate duplicates Z: 12 12.519 1.849 0.349 0.826 0.909 0.545 CB 1.255 Z: 18 16.060 2.040 0.454 0.544 0.882 0.647 CB 1.426 18 residues pruned to eliminate duplicates Z: 8 4.076 1.715 0.216 0.699 0.857 0.571 CB 0.719 Z: 12 5.309 2.140 0.219 0.753 0.818 0.545 CB 0.599 10 residues pruned to eliminate duplicates Z: 6 4.691 1.821 0.291 0.559 1.000 0.600 CB 0.843 7 1.655 1.595 0.492 0.245 0.667 0.500 CB 0.572 ? Z: 9 2.668 1.762 0.250 0.186 0.500 0.375 CB 1.248 Z: 13 10.110 1.992 0.177 0.713 0.917 0.417 CB 1.120 11 residues pruned to eliminate duplicates Z: 6 3.505 1.490 0.958 0.454 0.800 0.400 CB 0.704 Z: 8 6.757 1.969 0.187 0.891 1.000 0.429 CB 0.786 Z: 7 5.703 1.850 0.249 0.594 0.667 0.500 O 1.382 Z: 7 7.294 1.991 0.025 0.759 1.000 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 15 6.667 1.783 0.546 0.235 0.786 0.357 CB 1.119 Z: 12 16.714 2.145 0.458 0.839 0.909 0.545 CB 1.324 13 residues pruned to eliminate duplicates Z: 6 3.655 1.525 0.733 0.430 0.600 0.400 O 1.109 Z: 8 11.665 1.756 0.958 0.715 0.857 0.571 N 1.231 8 residues pruned to eliminate duplicates Z: 9 8.606 1.914 0.382 0.470 0.875 0.750 CB 1.355 Z: 8 11.690 1.740 0.983 0.706 1.000 0.429 CB 1.062 8 residues pruned to eliminate duplicates Z: 11 9.732 1.991 0.157 0.862 1.000 0.800 CB 0.981 11 residues pruned to eliminate duplicates Z: 11 4.376 1.692 0.237 0.323 0.700 0.500 O 1.148 Z: 8 4.803 1.790 0.497 0.228 0.714 0.571 CB 1.303 10 residues pruned to eliminate duplicates Z: 8 6.534 1.743 0.596 0.478 0.714 0.571 CB 1.271 8 residues pruned to eliminate duplicates Z: 14 13.500 2.046 0.358 0.491 1.000 0.615 CB 1.359 14 residues pruned to eliminate duplicates Z: 8 4.244 1.598 0.176 0.378 0.857 0.286 CB 1.134 Z: 14 17.253 1.948 0.680 0.720 0.923 0.385 CB 1.299 13 residues pruned to eliminate duplicates Z: 7 3.025 1.236 0.235 0.321 1.000 0.500 N 0.986 Z: 11 20.979 2.280 0.751 0.907 1.000 0.900 CB 1.181 11 residues pruned to eliminate duplicates Z: 8 4.817 1.853 0.291 0.533 0.714 0.429 CB 1.032 Z: 8 11.629 1.728 0.309 0.883 1.000 0.857 O 1.405 16 residues pruned to eliminate duplicates Z: 6 5.595 2.058 0.485 0.855 0.400 0.400 CA 1.511 6 residues pruned to eliminate duplicates Z: 9 5.156 1.785 0.074 0.741 0.875 0.750 CB 0.876 Z: 13 14.089 1.871 0.683 0.768 0.833 0.333 N 1.222 12 residues pruned to eliminate duplicates Z: 12 11.227 1.807 0.288 0.754 0.909 0.364 CB 1.276 12 residues pruned to eliminate duplicates Z: 6 3.209 1.420 0.262 0.511 0.800 0.400 N 0.990 Z: 10 11.798 1.686 0.934 0.835 0.889 0.667 N 1.017 11 residues pruned to eliminate duplicates Z: 11 6.385 2.106 0.311 0.613 0.800 0.600 CB 0.821 11 residues pruned to eliminate duplicates Z: 8 4.149 1.975 -0.019 0.405 0.714 0.286 CB 1.251 8 residues pruned to eliminate duplicates Z: 6 2.598 1.627 0.523 0.383 0.600 0.400 N 0.885 Z: 8 4.195 1.789 0.012 0.421 0.714 0.571 N 1.332 8 residues pruned to eliminate duplicates Z: 10 3.956 1.801 0.116 0.199 0.667 0.111 O 1.406 Z: 9 4.229 1.583 0.377 0.344 0.625 0.375 CB 1.300 Z: 9 5.934 1.638 0.376 0.343 0.875 0.500 N 1.262 Z: 6 4.878 1.744 0.291 0.791 1.000 0.600 CB 0.751 Z: 8 5.984 1.609 0.057 0.786 0.857 0.857 O 1.207 6 residues pruned to eliminate duplicates Z: 8 3.960 1.460 0.206 0.423 0.857 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 7.426 1.625 0.369 0.572 1.000 0.800 N 1.392 Z: 10 3.530 1.770 0.282 0.210 0.667 0.222 CB 1.094 10 residues pruned to eliminate duplicates Z: 8 3.965 1.645 0.298 0.808 0.857 0.714 CB 0.626 8 residues pruned to eliminate duplicates Z: 7 5.179 1.419 0.545 0.583 0.833 0.500 CB 1.069 Z: 7 5.839 1.898 -0.036 0.500 1.000 0.500 O 1.302 Z: 8 7.516 1.796 0.347 0.447 0.857 0.429 O 1.447 Z: 6 7.220 1.830 0.357 0.837 1.000 1.000 CB 0.973 Z: 6 6.043 1.708 0.476 0.522 1.000 0.600 CB 1.049 Z: 6 2.947 1.560 0.000 0.336 1.000 0.400 CB 1.010 Z: 9 16.048 1.715 0.796 0.839 1.000 0.750 CA 1.376 Z: 8 4.146 1.722 0.312 0.345 0.571 0.571 CB 1.436 6 1.953 1.419 0.031 0.300 0.600 0.400 N 1.243 ? Z: 8 4.725 1.719 -0.099 0.454 1.000 0.571 N 1.209 8 residues pruned to eliminate duplicates Z: 9 9.349 2.010 0.414 0.586 0.750 0.375 CB 1.428 7 residues pruned to eliminate duplicates Z: 7 2.360 1.543 0.013 0.229 0.833 0.667 CB 1.015 Z: 33 14.123 1.791 0.472 0.461 0.844 0.531 CB 1.168 46 residues pruned to eliminate duplicates Z: 6 5.016 1.506 0.767 0.425 0.800 0.600 CA 1.139 Z: 10 5.274 1.764 0.347 0.702 0.889 0.556 CB 0.693 10 residues pruned to eliminate duplicates Z: 6 3.243 1.689 0.351 0.342 0.600 0.600 N 1.258 Z: 16 9.331 1.751 0.785 0.259 0.800 0.467 N 1.269 39 residues pruned to eliminate duplicates Z: 13 10.379 1.852 0.527 0.493 0.750 0.500 CB 1.422 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.749 1.755 0.490 0.770 1.000 0.600 CB 0.640 Z: 6 5.883 1.819 0.271 0.680 0.800 0.400 CB 1.205 12 residues pruned to eliminate duplicates Z: 8 7.315 1.507 0.572 0.594 1.000 0.429 CB 1.067 Z: 6 7.339 1.702 0.659 0.384 1.000 0.600 CA 1.314 6 residues pruned to eliminate duplicates Z: 8 5.372 1.650 0.315 0.318 0.857 0.286 CB 1.334 8 residues pruned to eliminate duplicates Z: 6 3.282 1.595 0.216 0.244 0.800 0.200 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 2.188 1.456 0.053 0.342 0.800 0.600 N 0.947 6 residues pruned to eliminate duplicates Z: 7 6.606 1.625 0.165 0.679 1.000 0.667 CB 1.209 Z: 6 2.469 1.415 0.270 0.462 0.800 0.600 CB 0.799 6 residues pruned to eliminate duplicates Z: 6 2.312 1.482 0.282 0.282 0.800 0.400 N 0.870 6 residues pruned to eliminate duplicates Z: 8 2.795 1.710 0.239 0.156 0.857 0.286 CB 0.887 Z: 10 16.410 1.806 0.609 0.848 1.000 0.667 CB 1.396 18 residues pruned to eliminate duplicates Z: 10 16.124 1.776 0.859 0.772 0.889 0.667 N 1.439 10 residues pruned to eliminate duplicates Z: 9 10.128 1.730 0.705 0.555 0.875 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 10 9.482 1.770 0.561 0.490 1.000 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 8 9.557 1.877 0.701 0.512 0.857 0.571 CB 1.304 8 residues pruned to eliminate duplicates Z: 11 6.377 1.597 0.630 0.445 0.700 0.300 CB 1.171 11 residues pruned to eliminate duplicates Z: 8 9.536 1.699 0.670 0.627 0.857 0.286 N 1.315 7 residues pruned to eliminate duplicates Z: 6 5.721 1.608 0.228 0.581 1.000 0.200 O 1.198 6 residues pruned to eliminate duplicates Z: 7 3.975 1.709 -0.053 0.345 1.000 0.167 CB 1.187 7 residues pruned to eliminate duplicates Z: 9 8.164 1.835 0.054 0.498 1.000 0.250 N 1.496 9 residues pruned to eliminate duplicates Z: 12 7.611 1.608 0.329 0.502 0.818 0.273 CB 1.310 12 residues pruned to eliminate duplicates Z: 6 7.242 1.759 0.232 0.570 1.000 0.200 CB 1.396 Z: 7 6.888 1.910 0.282 0.373 0.833 0.667 O 1.579 7 residues pruned to eliminate duplicates Z: 9 5.819 1.794 0.157 0.296 0.875 0.500 N 1.422 Z: 7 7.496 1.873 0.090 0.815 0.833 0.667 N 1.368 8 residues pruned to eliminate duplicates Z: 9 9.842 1.840 0.324 0.769 1.000 0.625 CB 1.125 8 residues pruned to eliminate duplicates Z: 7 11.326 1.976 0.354 0.820 0.833 0.500 CB 1.571 8 residues pruned to eliminate duplicates Z: 12 17.774 2.187 0.508 0.815 0.818 0.545 CB 1.511 19 residues pruned to eliminate duplicates Z: 13 18.101 2.061 0.530 0.797 0.917 0.500 CB 1.394 13 residues pruned to eliminate duplicates Z: 13 9.730 2.060 0.599 0.657 0.667 0.500 CB 1.106 13 residues pruned to eliminate duplicates Z: 13 11.288 2.068 0.469 0.584 0.833 0.417 CB 1.187 13 residues pruned to eliminate duplicates Z: 7 5.772 2.220 0.487 0.503 0.667 0.167 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 6.326 2.026 0.883 0.414 0.500 0.375 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 11.448 2.173 0.539 0.706 0.833 0.500 CB 1.390 7 residues pruned to eliminate duplicates Z: 8 10.540 1.891 0.406 0.759 0.857 0.714 N 1.389 8 residues pruned to eliminate duplicates Z: 8 4.861 2.082 0.310 0.255 0.571 0.143 CB 1.561 8 residues pruned to eliminate duplicates Z: 10 13.275 2.085 0.500 0.539 0.778 0.222 CB 1.750 28 residues pruned to eliminate duplicates Z: 10 11.729 1.760 0.540 0.757 0.778 0.778 O 1.476 8 residues pruned to eliminate duplicates Z: 8 10.500 1.934 0.351 0.774 0.857 0.571 O 1.392 8 residues pruned to eliminate duplicates Z: 12 8.637 1.987 0.645 0.404 0.636 0.364 CB 1.386 12 residues pruned to eliminate duplicates Z: 13 7.974 1.869 0.369 0.342 0.750 0.333 CB 1.425 13 residues pruned to eliminate duplicates Z: 13 7.068 1.866 0.346 0.345 0.667 0.250 CB 1.442 13 residues pruned to eliminate duplicates Z: 9 11.154 1.799 0.296 0.696 1.000 0.625 CB 1.415 9 residues pruned to eliminate duplicates Z: 9 11.036 1.822 0.369 0.794 0.875 0.375 N 1.381 9 residues pruned to eliminate duplicates Z: 8 6.547 1.661 0.549 0.500 0.857 0.143 CB 1.122 8 residues pruned to eliminate duplicates Z: 11 3.501 1.650 0.362 0.140 0.800 0.100 CB 0.962 11 residues pruned to eliminate duplicates Z: 13 15.818 2.123 0.353 0.606 0.917 0.333 CB 1.568 13 residues pruned to eliminate duplicates Z: 13 25.271 2.291 0.713 0.757 1.000 0.667 CB 1.479 17 residues pruned to eliminate duplicates Z: 15 15.936 2.143 0.401 0.749 0.857 0.643 CB 1.326 15 residues pruned to eliminate duplicates Z: 16 21.943 2.224 0.458 0.669 0.933 0.467 CB 1.600 14 residues pruned to eliminate duplicates Z: 12 20.026 2.325 0.410 0.797 1.000 0.636 CB 1.420 12 residues pruned to eliminate duplicates Z: 12 14.753 2.220 0.442 0.602 0.818 0.545 CB 1.541 12 residues pruned to eliminate duplicates Z: 16 15.706 2.236 0.297 0.568 0.800 0.600 CB 1.637 16 residues pruned to eliminate duplicates Z: 18 21.751 2.179 0.453 0.636 1.000 0.471 CB 1.468 18 residues pruned to eliminate duplicates Z: 12 19.213 2.337 0.559 0.825 0.909 0.636 CB 1.320 12 residues pruned to eliminate duplicates Z: 18 16.854 2.199 0.420 0.559 0.824 0.529 CB 1.501 18 residues pruned to eliminate duplicates Z: 17 19.408 2.190 0.437 0.635 0.938 0.500 CB 1.450 17 residues pruned to eliminate duplicates Z: 18 21.522 2.215 0.538 0.592 0.941 0.471 CB 1.491 18 residues pruned to eliminate duplicates Z: 12 21.248 2.366 0.652 0.701 0.909 0.455 CB 1.502 12 residues pruned to eliminate duplicates Z: 14 10.982 2.044 0.456 0.269 0.769 0.385 CB 1.729 14 residues pruned to eliminate duplicates Z: 7 7.058 1.882 0.582 0.805 1.000 0.833 CB 0.742 7 residues pruned to eliminate duplicates Z: 6 4.576 1.764 0.705 0.668 0.800 0.400 CB 0.728 6 residues pruned to eliminate duplicates Z: 10 8.545 1.899 0.543 0.507 0.889 0.556 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 5.655 1.858 0.408 0.712 0.857 0.714 CB 0.787 8 residues pruned to eliminate duplicates Z: 6 2.440 1.793 -0.055 0.380 1.000 0.200 CB 0.732 6 residues pruned to eliminate duplicates Z: 9 5.203 1.859 0.253 0.460 0.750 0.500 CB 1.096 9 residues pruned to eliminate duplicates 6 1.060 1.738 -0.185 0.100 0.600 0.400 N 0.930 ? Z: 7 2.474 1.599 0.357 0.205 0.667 0.333 N 0.990 Z: 9 11.483 1.927 0.548 0.693 0.875 0.750 CB 1.304 13 residues pruned to eliminate duplicates Z: 11 16.243 1.952 0.592 0.824 0.900 0.700 CB 1.388 11 residues pruned to eliminate duplicates Z: 14 10.036 1.914 0.458 0.418 0.846 0.308 N 1.285 14 residues pruned to eliminate duplicates Z: 19 11.811 1.794 0.458 0.402 0.833 0.389 CB 1.415 18 residues pruned to eliminate duplicates Z: 7 7.144 1.915 0.584 0.759 0.667 0.167 CB 1.146 7 residues pruned to eliminate duplicates Z: 8 5.976 1.855 0.169 0.839 0.857 0.714 N 0.907 8 residues pruned to eliminate duplicates Z: 10 9.644 1.984 0.271 0.727 0.889 0.222 CB 1.169 10 residues pruned to eliminate duplicates Z: 6 4.660 1.761 0.608 0.474 0.800 0.400 CA 0.944 6 residues pruned to eliminate duplicates Z: 10 9.850 1.864 0.818 0.788 0.889 0.778 CB 0.847 10 residues pruned to eliminate duplicates Z: 11 11.994 1.964 0.494 0.607 0.900 0.600 N 1.297 11 residues pruned to eliminate duplicates Z: 22 18.968 2.046 0.484 0.535 0.905 0.571 CB 1.456 26 residues pruned to eliminate duplicates Z: 12 11.647 1.788 0.658 0.614 0.909 0.455 N 1.169 12 residues pruned to eliminate duplicates Z: 21 14.403 1.975 0.467 0.377 0.900 0.400 CB 1.409 21 residues pruned to eliminate duplicates Z: 29 13.294 1.946 0.353 0.490 0.786 0.464 CB 1.227 29 residues pruned to eliminate duplicates Z: 12 5.330 2.096 0.308 0.257 0.545 0.273 CB 1.420 11 residues pruned to eliminate duplicates Z: 7 18.088 2.002 0.912 0.593 1.000 0.500 O 1.766 7 residues pruned to eliminate duplicates Z: 11 14.095 2.137 0.312 0.516 0.900 0.700 CB 1.738 11 residues pruned to eliminate duplicates Z: 27 19.515 1.976 0.673 0.491 0.846 0.654 CB 1.381 38 residues pruned to eliminate duplicates Z: 10 11.609 1.756 0.571 0.744 0.778 0.556 N 1.450 10 residues pruned to eliminate duplicates Z: 21 12.065 2.004 0.487 0.389 0.700 0.350 CB 1.455 21 residues pruned to eliminate duplicates Z: 18 10.642 1.993 0.408 0.284 0.824 0.353 CB 1.424 18 residues pruned to eliminate duplicates Z: 6 2.901 1.502 0.100 0.323 0.800 0.400 N 1.193 5 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 6 E: 10 F: 9 G: 14 H: 13 I: 18 J: 10 K: 26 CC for partial structure against native data = 17.78 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.644, Connect. = 0.743 for dens.mod. cycle 1 = 0.301, Contrast = 0.737, Connect. = 0.759 for dens.mod. cycle 2 = 0.302, Contrast = 0.797, Connect. = 0.784 for dens.mod. cycle 3 = 0.302, Contrast = 0.781, Connect. = 0.785 for dens.mod. cycle 4 = 0.302, Contrast = 0.776, Connect. = 0.788 for dens.mod. cycle 5 = 0.302, Contrast = 0.766, Connect. = 0.789 for dens.mod. cycle 6 = 0.302, Contrast = 0.760, Connect. = 0.790 for dens.mod. cycle 7 = 0.302, Contrast = 0.754, Connect. = 0.791 for dens.mod. cycle 8 = 0.302, Contrast = 0.749, Connect. = 0.792 for dens.mod. cycle 9 = 0.302, Contrast = 0.745, Connect. = 0.793 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.55 - 4.38 - 3.81 - 3.45 - 3.20 - 3.00 - 2.84 - 2.72 - 2.61 - 2.51 0.579 0.664 0.690 0.682 0.609 0.507 0.430 0.392 0.378 0.372 0.673 0.792 0.826 0.809 0.732 0.610 0.504 0.458 0.442 0.435 N 1767 1765 1763 1796 1744 1810 1822 1655 1770 1745 Estimated mean FOM = 0.531 Pseudo-free CC = 56.00 % Best trace (cycle 1 with CC 27.05%) was saved as ./2ppv-2.5-parrot-noncs/2ppv-2.5-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 15.4 - FFTs and peak-searches 61.6 - Sphere of influence 1.2 - Rest of density modification 0.0 - Alpha-helix search 2247.5 - Tripeptide search 9678.7 - Chain tracing 0.0 - NCS analysis 40.3 - B-value refinement for trace 1.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:57:05 Total time: 12046.91 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 202.4 Used memory is bytes: 56593640