null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:08:00 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: ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.ins Phases from ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.phi Native data from ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.hkl Listing output to ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.lst Phases output to ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.phs Poly-Ala trace output to ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 12240 Reflections read from file ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.phi 12240 Reflections read from file ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.hkl 12240 Unique data, highest resolution = 2.201 Angstroms Anisotropic scaling: intensities multiplied by -0.000031h^2 +0.000276k^2 +0.000022l^2 +0.000000kl +0.000384hl +0.000000hk 94 Reflections with d > 2.401 and 0 in range 2.401 > d > 2.201 added Density sharpening factor set to 0.45 Fourier grid = 128 x 128 x 40 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.672 = 0.202, Contrast = 0.055, Connect. = 0.566 for dens.mod. cycle 1 = 0.215, Contrast = 0.147, Connect. = 0.572 for dens.mod. cycle 2 = 0.234, Contrast = 0.280, Connect. = 0.659 for dens.mod. cycle 3 = 0.248, Contrast = 0.352, Connect. = 0.690 for dens.mod. cycle 4 = 0.261, Contrast = 0.391, Connect. = 0.707 for dens.mod. cycle 5 = 0.270, Contrast = 0.407, Connect. = 0.712 for dens.mod. cycle 6 = 0.277, Contrast = 0.418, Connect. = 0.714 for dens.mod. cycle 7 = 0.282, Contrast = 0.424, Connect. = 0.716 for dens.mod. cycle 8 = 0.288, Contrast = 0.424, Connect. = 0.712 for dens.mod. cycle 9 = 0.291, Contrast = 0.420, Connect. = 0.708 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1551 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 230 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 13.948 1.555 0.539 0.584 1.000 0.650 CB 1.203 B: 7 6.494 1.641 0.296 0.568 1.000 0.333 CA 1.167 7 residues pruned to eliminate duplicates C: 8 10.925 1.687 0.553 0.811 1.000 0.857 CB 1.202 D: 18 9.815 1.571 0.463 0.458 0.941 0.647 CA 1.149 20 residues pruned to eliminate duplicates E: 7 6.872 1.706 0.651 0.554 0.833 0.500 CB 1.134 F: 6 2.070 1.370 0.161 0.293 0.800 0.400 CB 0.917 G: 8 10.385 1.642 0.396 0.895 1.000 1.000 CB 1.228 7 residues pruned to eliminate duplicates H: 6 2.223 1.368 0.097 0.296 0.800 0.400 N 1.041 I: 8 4.743 1.487 0.492 0.443 0.714 0.571 CB 1.200 5 residues pruned to eliminate duplicates J: 8 5.339 1.438 0.431 0.718 0.857 0.429 CB 0.939 K: 7 4.545 1.455 0.857 0.505 0.667 0.667 CA 1.025 L: 9 6.412 1.652 0.129 0.787 0.875 0.625 CB 1.080 9 residues pruned to eliminate duplicates M: 7 5.765 1.549 0.825 0.490 0.667 0.667 N 1.261 7 residues pruned to eliminate duplicates N: 8 4.408 1.601 0.399 0.368 0.857 0.429 CB 1.000 O: 9 9.283 1.551 0.615 0.852 0.875 0.500 CB 1.107 P: 6 5.103 1.629 0.179 0.659 1.000 0.800 CA 1.026 Q: 6 2.429 1.459 0.287 0.288 0.600 0.600 O 1.223 R: 8 3.618 1.596 0.234 0.345 0.857 0.571 CB 0.959 S: 7 2.503 0.989 0.754 0.505 0.833 0.500 N 0.703 T: 8 6.420 1.338 0.614 0.707 1.000 0.714 CA 0.931 U: 6 3.337 1.083 0.279 0.694 1.000 0.800 N 0.903 V: 6 5.768 1.546 0.503 0.749 1.000 0.800 CB 0.888 W: 7 8.065 1.468 0.638 0.830 1.000 0.833 CB 1.029 8 residues pruned to eliminate duplicates X: 6 2.326 1.407 0.022 0.309 0.800 0.400 N 1.117 Y: 7 6.120 1.592 0.577 0.544 1.000 1.000 CB 0.954 6 1.760 1.374 0.100 0.294 0.800 0.600 N 0.820 ? Z: 8 6.318 1.581 0.443 0.602 1.000 0.857 CB 0.949 6 residues pruned to eliminate duplicates 7 1.954 1.201 0.460 0.292 0.667 0.500 CB 0.862 ? Z: 9 2.586 1.514 0.052 0.259 0.750 0.500 N 1.008 Z: 13 8.135 1.616 0.538 0.565 0.917 0.750 CB 0.968 Z: 6 3.368 1.396 0.554 0.596 0.800 0.400 CA 0.792 Z: 12 4.931 1.610 0.308 0.530 0.727 0.545 CB 0.943 12 residues pruned to eliminate duplicates Z: 6 3.522 1.450 0.346 0.521 1.000 0.800 CB 0.790 2 residues pruned to eliminate duplicates Z: 9 4.784 1.498 0.276 0.444 0.875 0.625 N 1.071 Z: 6 4.106 1.427 0.442 0.417 1.000 0.600 CA 0.974 Z: 8 2.537 1.366 -0.002 0.378 1.000 0.571 CB 0.802 Z: 7 3.929 1.604 0.498 0.368 0.833 0.500 CB 0.923 5 residues pruned to eliminate duplicates Z: 12 14.044 1.659 0.872 0.555 1.000 0.545 CB 1.292 16 residues pruned to eliminate duplicates 7 1.767 1.312 0.304 0.193 0.667 0.333 CB 0.913 ? Z: 10 10.665 1.443 0.825 0.912 1.000 0.667 CA 0.956 9 residues pruned to eliminate duplicates Z: 7 2.678 1.338 0.462 0.401 0.833 0.667 CB 0.744 Z: 9 7.851 1.582 0.537 0.496 1.000 0.500 O 1.146 9 residues pruned to eliminate duplicates Z: 7 2.446 1.437 0.658 0.402 0.833 0.333 CB 0.558 6 residues pruned to eliminate duplicates Z: 8 3.202 1.464 0.172 0.379 0.714 0.429 CA 1.124 Z: 8 2.600 1.054 0.454 0.371 0.857 0.429 O 0.859 7 1.577 1.015 0.807 0.195 0.833 0.167 CA 0.606 ? 6 1.522 1.063 0.355 0.298 0.800 0.800 N 0.740 ? Z: 7 5.417 1.513 0.258 0.715 1.000 1.000 CA 0.956 Z: 7 3.353 1.366 0.422 0.450 0.833 0.333 CB 0.890 Z: 13 6.743 1.468 0.413 0.861 1.000 0.833 CB 0.690 13 residues pruned to eliminate duplicates Z: 9 3.835 1.422 0.392 0.309 0.875 0.375 N 0.968 7 1.442 1.282 0.486 0.299 0.667 0.500 N 0.580 ? Z: 29 7.135 1.433 0.386 0.259 0.750 0.321 N 1.192 12 residues pruned to eliminate duplicates Z: 8 4.629 1.609 0.466 0.310 0.857 0.429 CB 1.068 Z: 6 2.642 1.451 0.724 0.251 1.000 0.400 N 0.629 Z: 8 3.623 1.418 0.607 0.536 0.714 0.571 CB 0.812 8 residues pruned to eliminate duplicates Z: 6 2.513 1.453 0.180 0.562 0.800 0.800 CB 0.772 Z: 6 2.922 1.481 0.517 0.635 0.800 0.600 CB 0.641 6 1.520 1.226 0.751 0.295 0.600 0.400 CA 0.664 ? 114 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 24 E: 25 F: 9 G: 9 H: 7 I: 10 J: 6 CC for partial structure against native data = 16.17 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.312, Connect. = 0.606 for dens.mod. cycle 1 = 0.299, Contrast = 0.335, Connect. = 0.605 for dens.mod. cycle 2 = 0.299, Contrast = 0.403, Connect. = 0.658 for dens.mod. cycle 3 = 0.299, Contrast = 0.421, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.428, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.421, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.418, Connect. = 0.675 for dens.mod. cycle 7 = 0.300, Contrast = 0.415, Connect. = 0.676 for dens.mod. cycle 8 = 0.300, Contrast = 0.414, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.412, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1902 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 17.006 1.959 0.705 0.823 0.889 0.778 CB 1.444 B: 11 12.899 1.909 0.322 0.734 0.900 0.500 CA 1.456 11 residues pruned to eliminate duplicates C: 19 12.958 1.829 0.278 0.509 0.944 0.722 CB 1.371 18 residues pruned to eliminate duplicates D: 33 19.436 1.787 0.595 0.465 0.969 0.688 CB 1.290 E: 22 16.682 1.892 0.578 0.486 0.905 0.667 CB 1.367 22 residues pruned to eliminate duplicates F: 11 18.040 1.907 0.565 0.828 1.000 0.600 CB 1.440 11 residues pruned to eliminate duplicates G: 11 17.554 1.913 0.417 0.864 1.000 0.900 CB 1.502 11 residues pruned to eliminate duplicates H: 8 2.520 1.505 0.351 0.333 0.714 0.286 CB 0.788 I: 10 13.673 1.986 0.240 0.835 1.000 0.889 CB 1.386 10 residues pruned to eliminate duplicates J: 12 7.800 1.572 0.711 0.465 0.818 0.727 CA 1.107 K: 10 14.701 1.617 0.951 0.890 1.000 0.778 CB 1.118 L: 10 14.406 1.969 0.392 0.813 0.889 0.889 CB 1.501 10 residues pruned to eliminate duplicates M: 11 15.138 1.899 0.475 0.784 1.000 0.700 CB 1.330 11 residues pruned to eliminate duplicates N: 11 19.105 1.913 0.513 0.866 1.000 0.700 CB 1.528 11 residues pruned to eliminate duplicates O: 24 13.436 1.877 0.442 0.447 0.826 0.522 CB 1.323 24 residues pruned to eliminate duplicates P: 14 6.751 1.770 0.595 0.341 0.692 0.385 CB 1.139 14 residues pruned to eliminate duplicates Q: 10 7.986 1.567 0.472 0.832 1.000 0.556 CB 0.866 R: 11 6.108 1.664 0.371 0.403 0.800 0.500 CB 1.172 11 residues pruned to eliminate duplicates S: 9 6.274 1.825 0.129 0.306 0.875 0.500 N 1.526 T: 8 6.812 1.767 0.213 0.489 0.857 0.571 CA 1.418 U: 18 18.687 1.891 0.867 0.540 0.941 0.647 CA 1.312 17 residues pruned to eliminate duplicates V: 33 15.256 1.845 0.425 0.449 0.812 0.531 CA 1.330 33 residues pruned to eliminate duplicates W: 25 12.984 1.820 0.455 0.418 0.875 0.500 CB 1.246 25 residues pruned to eliminate duplicates X: 13 6.323 1.669 0.299 0.535 0.750 0.500 CB 1.085 13 residues pruned to eliminate duplicates Y: 23 17.722 1.930 0.484 0.500 0.955 0.545 CA 1.382 8 residues pruned to eliminate duplicates Z: 6 7.226 2.032 0.064 0.487 1.000 1.000 CB 1.514 Z: 23 12.010 1.809 0.366 0.405 0.864 0.409 CB 1.326 23 residues pruned to eliminate duplicates Z: 11 9.688 1.530 0.485 0.877 1.000 0.900 CA 0.979 14 residues pruned to eliminate duplicates Z: 12 17.366 1.850 0.650 0.784 0.909 0.364 CA 1.469 12 residues pruned to eliminate duplicates Z: 8 6.970 1.891 0.012 0.608 0.857 0.571 CB 1.450 Z: 18 11.853 1.783 0.472 0.345 0.941 0.647 CB 1.376 18 residues pruned to eliminate duplicates Z: 13 12.421 1.582 0.786 0.745 1.000 0.500 CA 1.020 13 residues pruned to eliminate duplicates Z: 15 11.484 1.783 0.338 0.853 0.857 0.643 CA 1.109 15 residues pruned to eliminate duplicates Z: 6 7.176 1.964 0.054 0.705 1.000 1.000 CA 1.287 6 residues pruned to eliminate duplicates Z: 16 8.299 1.738 0.184 0.453 0.867 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 7 5.968 1.785 0.396 0.525 0.833 0.667 CB 1.145 Z: 31 18.425 1.863 0.457 0.482 0.933 0.633 CA 1.352 31 residues pruned to eliminate duplicates Z: 10 9.179 1.877 0.573 0.552 0.778 0.444 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 17.416 1.902 0.389 0.903 1.000 1.000 CB 1.567 10 residues pruned to eliminate duplicates Z: 6 2.600 1.535 0.408 0.465 0.800 0.400 CB 0.697 Z: 7 4.474 1.850 -0.006 0.412 0.833 0.833 CB 1.307 7 residues pruned to eliminate duplicates Z: 24 19.187 1.881 0.476 0.546 0.957 0.739 CB 1.440 24 residues pruned to eliminate duplicates Z: 9 15.722 2.025 0.283 0.806 1.000 0.750 CB 1.639 9 residues pruned to eliminate duplicates Z: 11 13.210 1.915 0.450 0.770 0.800 0.600 CA 1.482 11 residues pruned to eliminate duplicates Z: 17 11.667 1.748 0.540 0.425 0.875 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 11 5.333 1.956 0.136 0.243 0.700 0.300 CB 1.459 11 residues pruned to eliminate duplicates Z: 13 9.169 1.617 0.708 0.286 0.917 0.500 CB 1.330 9 residues pruned to eliminate duplicates 6 1.895 1.299 0.388 0.500 0.600 0.400 CA 0.784 ? Z: 6 5.841 1.468 0.668 0.869 1.000 1.000 N 0.779 6 residues pruned to eliminate duplicates Z: 9 3.221 1.599 -0.060 0.399 1.000 0.625 CB 0.842 Z: 13 10.778 1.945 0.502 0.471 0.917 0.667 CB 1.197 13 residues pruned to eliminate duplicates Z: 7 10.291 1.774 0.521 0.772 1.000 0.833 CA 1.224 7 residues pruned to eliminate duplicates Z: 6 3.157 1.330 0.503 0.760 1.000 0.400 CB 0.561 Z: 6 7.553 1.969 0.293 0.456 1.000 0.400 CB 1.387 6 residues pruned to eliminate duplicates Z: 6 3.571 1.554 0.384 0.418 1.000 0.800 N 0.809 Z: 6 2.441 1.361 0.471 0.375 0.600 0.400 N 1.038 Z: 6 2.035 1.361 0.004 0.309 0.800 0.400 CB 1.029 Z: 14 4.225 1.499 0.213 0.445 0.769 0.538 CB 0.886 Z: 18 12.753 1.911 0.384 0.489 0.882 0.647 CA 1.340 17 residues pruned to eliminate duplicates 10 1.919 1.266 0.105 0.250 0.778 0.667 CA 0.784 ? Z: 8 6.165 1.234 0.954 0.785 0.857 0.429 N 0.878 8 residues pruned to eliminate duplicates Z: 10 23.133 2.042 0.780 0.859 1.000 0.889 CB 1.560 11 residues pruned to eliminate duplicates Z: 11 7.519 1.572 0.330 0.627 0.900 0.600 CB 1.121 11 residues pruned to eliminate duplicates Z: 6 3.349 1.444 0.089 0.623 0.800 0.600 C 1.060 Z: 11 17.614 1.907 0.719 0.808 1.000 0.700 CB 1.300 11 residues pruned to eliminate duplicates Z: 6 4.208 1.232 0.475 0.731 1.000 0.600 N 0.841 Z: 10 2.546 1.338 0.341 0.261 0.667 0.333 CB 0.932 Z: 20 14.108 1.768 0.449 0.505 0.947 0.684 CA 1.327 20 residues pruned to eliminate duplicates Z: 6 2.499 1.705 0.102 0.433 0.800 0.600 CA 0.797 Z: 7 8.827 1.812 0.548 0.663 0.833 0.667 N 1.325 8 residues pruned to eliminate duplicates Z: 8 7.447 1.665 0.896 0.653 0.857 0.714 CB 0.902 Z: 14 9.474 1.737 0.341 0.434 0.923 0.538 CB 1.308 14 residues pruned to eliminate duplicates Z: 16 15.428 1.718 0.733 0.880 0.867 0.400 CA 1.119 16 residues pruned to eliminate duplicates 6 0.928 1.233 0.305 0.353 0.600 0.400 CB 0.504 ? Z: 7 2.883 1.362 0.826 0.634 0.833 0.667 CB 0.501 6 0.760 0.992 0.991 0.491 0.600 0.600 CB 0.289 ? Z: 15 2.842 1.388 0.132 0.139 0.786 0.357 N 0.963 Z: 13 7.817 1.530 0.610 0.466 0.833 0.417 CB 1.139 13 residues pruned to eliminate duplicates Z: 8 8.363 1.833 0.207 0.537 1.000 0.714 N 1.378 9 residues pruned to eliminate duplicates Z: 7 9.028 1.658 0.570 0.764 1.000 0.833 CB 1.120 Z: 10 4.879 1.561 0.381 0.506 0.778 0.667 CA 0.964 9 residues pruned to eliminate duplicates 7 1.266 1.190 0.269 0.105 1.000 0.500 CB 0.566 ? Z: 9 4.044 1.618 0.380 0.311 0.875 0.500 CB 0.902 Z: 8 14.683 1.868 0.586 0.912 1.000 0.857 CB 1.326 8 residues pruned to eliminate duplicates Z: 7 5.310 1.541 0.450 0.393 1.000 0.667 C 1.086 6 1.390 1.067 0.162 0.364 0.800 0.400 C 0.725 ? Z: 6 2.203 1.675 0.177 0.288 0.600 0.400 N 1.057 Z: 9 6.700 1.623 0.671 0.414 0.875 0.750 N 1.092 9 residues pruned to eliminate duplicates Z: 6 2.468 1.172 -0.007 0.583 1.000 0.400 C 0.875 Z: 7 9.920 1.735 0.775 0.882 1.000 1.000 CB 0.951 7 residues pruned to eliminate duplicates Z: 9 13.367 2.101 0.487 0.807 0.875 0.625 CB 1.323 9 residues pruned to eliminate duplicates Z: 8 8.817 1.606 0.525 0.856 1.000 0.857 CA 1.003 8 residues pruned to eliminate duplicates Z: 6 4.496 1.564 0.094 0.760 1.000 0.600 CA 0.932 6 residues pruned to eliminate duplicates Z: 18 14.657 1.770 0.812 0.700 0.824 0.765 CB 1.121 21 residues pruned to eliminate duplicates Z: 6 3.341 1.681 0.026 0.445 0.800 0.600 CA 1.146 6 residues pruned to eliminate duplicates Z: 7 2.392 1.465 0.101 0.351 1.000 0.667 CB 0.710 7 residues pruned to eliminate duplicates Z: 14 3.754 1.381 0.772 0.211 0.846 0.538 CB 0.708 Using tripeptides from previous cycle as seeds Z: 12 13.087 1.882 0.337 0.738 0.818 0.545 CA 1.548 12 residues pruned to eliminate duplicates Z: 11 12.757 1.955 0.452 0.712 0.800 0.600 CA 1.466 11 residues pruned to eliminate duplicates Z: 11 17.497 1.903 0.530 0.726 1.000 0.800 CB 1.550 11 residues pruned to eliminate duplicates Z: 11 12.854 1.978 0.485 0.694 0.800 0.700 CA 1.449 11 residues pruned to eliminate duplicates Z: 13 10.403 1.812 0.427 0.613 0.833 0.500 CA 1.253 13 residues pruned to eliminate duplicates Z: 11 16.450 1.960 0.602 0.686 0.900 0.700 CA 1.552 11 residues pruned to eliminate duplicates Z: 10 17.380 2.056 0.533 0.733 1.000 0.667 CA 1.491 10 residues pruned to eliminate duplicates Z: 7 2.935 1.937 -0.173 0.357 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 8.184 2.046 0.444 0.423 1.000 0.800 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 4.187 1.650 0.252 0.393 0.800 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 6 4.453 1.972 0.048 0.420 0.800 0.800 CB 1.310 6 residues pruned to eliminate duplicates Z: 6 4.242 2.010 0.051 0.337 0.800 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 10 12.744 1.751 0.542 0.682 1.000 0.667 CB 1.331 10 residues pruned to eliminate duplicates Z: 8 17.005 1.935 0.699 0.863 1.000 0.857 CA 1.434 8 residues pruned to eliminate duplicates Z: 10 10.577 1.780 0.603 0.669 0.889 0.667 CB 1.189 10 residues pruned to eliminate duplicates Z: 12 9.260 1.619 0.662 0.571 0.818 0.545 CB 1.184 12 residues pruned to eliminate duplicates Z: 11 10.608 1.771 0.534 0.627 0.900 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 28 18.014 1.822 0.547 0.437 0.926 0.519 CA 1.417 24 residues pruned to eliminate duplicates 6 1.410 1.371 -0.010 0.384 0.800 0.600 CA 0.657 ? Z: 6 6.765 1.663 0.554 0.408 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 8 10.436 1.942 0.448 0.445 1.000 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 24 14.938 1.825 0.469 0.443 0.913 0.478 CA 1.350 24 residues pruned to eliminate duplicates Z: 21 16.852 1.873 0.452 0.516 0.950 0.700 N 1.435 21 residues pruned to eliminate duplicates Z: 23 15.479 1.819 0.369 0.536 0.909 0.545 N 1.407 23 residues pruned to eliminate duplicates Z: 24 15.398 1.816 0.588 0.442 0.870 0.565 N 1.358 21 residues pruned to eliminate duplicates Z: 6 6.267 1.625 0.394 0.484 1.000 0.800 CB 1.257 6 residues pruned to eliminate duplicates Z: 23 13.166 1.914 0.349 0.413 0.909 0.545 CA 1.310 23 residues pruned to eliminate duplicates Z: 23 17.932 1.899 0.488 0.492 0.955 0.636 CA 1.430 23 residues pruned to eliminate duplicates Z: 22 14.945 1.861 0.616 0.453 0.905 0.571 N 1.259 22 residues pruned to eliminate duplicates Z: 20 14.135 1.865 0.400 0.465 0.947 0.579 CA 1.359 20 residues pruned to eliminate duplicates Z: 11 10.349 1.778 0.760 0.440 0.900 0.300 N 1.236 11 residues pruned to eliminate duplicates Z: 24 16.167 1.823 0.417 0.527 0.957 0.652 CB 1.328 24 residues pruned to eliminate duplicates Z: 21 14.067 1.737 0.510 0.543 0.900 0.650 CA 1.278 24 residues pruned to eliminate duplicates Z: 10 5.423 1.588 0.232 0.797 0.667 0.556 CA 1.069 10 residues pruned to eliminate duplicates Z: 9 8.229 1.706 0.602 0.359 1.000 0.250 CB 1.240 9 residues pruned to eliminate duplicates Z: 13 12.516 1.681 0.578 0.851 0.917 0.833 CA 1.100 13 residues pruned to eliminate duplicates Z: 12 12.394 1.650 0.587 0.618 0.909 0.364 CA 1.404 11 residues pruned to eliminate duplicates Z: 9 10.953 1.923 0.497 0.861 0.875 0.625 CA 1.130 9 residues pruned to eliminate duplicates Z: 23 17.560 1.823 0.734 0.567 0.909 0.591 CA 1.221 23 residues pruned to eliminate duplicates Z: 26 17.801 1.890 0.457 0.592 0.880 0.520 CA 1.346 26 residues pruned to eliminate duplicates Z: 24 14.099 1.724 0.755 0.471 0.870 0.435 CA 1.151 24 residues pruned to eliminate duplicates Z: 21 15.686 1.864 0.539 0.547 0.900 0.600 CA 1.297 21 residues pruned to eliminate duplicates Z: 19 18.867 1.933 0.635 0.600 0.944 0.778 CA 1.354 19 residues pruned to eliminate duplicates Z: 18 16.262 1.871 0.587 0.582 0.882 0.647 CB 1.392 18 residues pruned to eliminate duplicates Z: 22 14.332 1.794 0.490 0.540 0.905 0.667 CA 1.243 22 residues pruned to eliminate duplicates Z: 20 14.908 1.852 0.467 0.539 0.842 0.737 CA 1.439 20 residues pruned to eliminate duplicates Z: 19 12.076 1.901 0.210 0.523 0.944 0.556 CA 1.281 19 residues pruned to eliminate duplicates Z: 29 14.073 1.750 0.541 0.454 0.857 0.571 CA 1.205 29 residues pruned to eliminate duplicates Z: 18 13.043 1.912 0.524 0.609 0.882 0.706 CA 1.109 18 residues pruned to eliminate duplicates Z: 26 11.735 1.807 0.419 0.350 0.880 0.400 CB 1.225 26 residues pruned to eliminate duplicates Z: 13 12.344 1.890 0.591 0.391 0.917 0.667 CA 1.450 13 residues pruned to eliminate duplicates Z: 19 14.036 1.899 0.527 0.534 0.944 0.611 CA 1.168 19 residues pruned to eliminate duplicates Z: 12 8.240 2.017 0.421 0.315 0.818 0.545 CB 1.300 12 residues pruned to eliminate duplicates Z: 20 11.318 1.850 0.455 0.487 0.842 0.526 CA 1.160 20 residues pruned to eliminate duplicates 6 1.747 1.733 -0.006 0.245 0.600 0.400 CB 1.015 ? Z: 24 12.238 1.752 0.378 0.534 0.913 0.609 CB 1.119 24 residues pruned to eliminate duplicates Z: 7 7.088 1.925 0.213 0.374 1.000 0.833 O 1.417 7 residues pruned to eliminate duplicates Z: 8 6.613 1.844 0.341 0.297 0.857 0.286 N 1.479 8 residues pruned to eliminate duplicates Z: 6 10.007 2.126 0.380 0.395 1.000 0.600 O 1.705 6 residues pruned to eliminate duplicates Z: 11 7.966 1.759 0.195 0.420 0.900 0.400 O 1.448 10 residues pruned to eliminate duplicates Z: 6 3.525 1.664 0.849 0.175 0.800 0.000 CB 0.949 12 residues pruned to eliminate duplicates Z: 11 6.050 1.719 0.603 0.402 0.800 0.400 CA 0.962 7 residues pruned to eliminate duplicates Z: 6 3.619 1.685 0.065 0.293 1.000 0.200 CB 1.137 6 residues pruned to eliminate duplicates Z: 8 9.059 1.942 0.235 0.534 1.000 0.571 CB 1.380 8 residues pruned to eliminate duplicates Z: 6 4.879 1.504 0.503 0.477 1.000 0.800 CB 0.988 6 residues pruned to eliminate duplicates Z: 15 10.440 1.820 0.443 0.412 0.786 0.214 O 1.484 18 residues pruned to eliminate duplicates 7 1.774 1.537 0.221 0.292 0.833 0.333 CB 0.585 ? Z: 6 3.524 1.497 0.783 0.474 0.800 0.000 CA 0.758 125 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 27 D: 13 E: 11 F: 8 G: 39 H: 6 CC for partial structure against native data = 19.98 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.360, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.397, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.462, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.458, Connect. = 0.677 for dens.mod. cycle 4 = 0.300, Contrast = 0.449, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.439, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.433, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.430, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.429, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.429, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1899 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.267 2.138 -0.150 0.616 1.000 0.800 CB 1.381 B: 6 5.602 1.894 0.108 0.641 0.800 0.600 CB 1.308 C: 11 11.295 1.671 0.386 0.887 0.900 0.800 CA 1.235 D: 10 13.435 2.056 0.391 0.768 0.889 0.556 CB 1.389 E: 20 11.602 1.761 0.645 0.340 0.842 0.474 CB 1.299 F: 8 7.315 1.779 0.162 0.619 1.000 0.714 CA 1.195 6 residues pruned to eliminate duplicates G: 9 5.816 1.797 0.501 0.389 0.750 0.375 CA 1.144 H: 9 13.997 2.030 0.276 0.829 1.000 0.375 CA 1.438 9 residues pruned to eliminate duplicates I: 8 4.901 1.858 -0.061 0.602 0.857 0.857 CB 1.124 8 residues pruned to eliminate duplicates J: 6 3.295 1.769 0.500 0.547 0.600 0.600 N 0.884 K: 7 6.636 2.013 0.066 0.595 0.833 0.667 CB 1.383 8 residues pruned to eliminate duplicates L: 10 12.948 1.641 0.566 0.880 1.000 0.778 CA 1.217 10 residues pruned to eliminate duplicates M: 8 7.442 1.545 0.681 0.551 0.857 0.429 CA 1.202 N: 9 13.049 2.055 0.474 0.860 0.875 0.750 CA 1.279 9 residues pruned to eliminate duplicates O: 6 2.929 1.919 -0.291 0.549 0.800 0.600 CB 1.147 P: 7 4.818 1.668 0.559 0.557 0.833 0.667 N 0.858 7 residues pruned to eliminate duplicates Q: 11 9.684 2.013 0.400 0.435 0.800 0.600 CA 1.452 R: 7 7.675 1.992 0.645 0.531 0.833 0.667 CA 1.113 7 residues pruned to eliminate duplicates S: 9 13.637 2.061 0.462 0.880 0.750 0.750 CB 1.546 9 residues pruned to eliminate duplicates T: 7 8.111 1.824 0.588 0.429 0.833 0.500 CA 1.478 U: 10 14.395 1.983 0.756 0.821 1.000 0.333 CB 1.043 10 residues pruned to eliminate duplicates V: 11 8.379 1.824 0.567 0.311 0.900 0.600 CB 1.271 W: 9 11.902 1.729 0.941 0.728 0.875 0.375 CA 1.166 5 residues pruned to eliminate duplicates X: 21 10.832 1.746 0.392 0.508 0.850 0.550 CB 1.163 22 residues pruned to eliminate duplicates Y: 7 8.532 1.487 0.980 0.771 1.000 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 11 12.579 1.971 0.559 0.811 0.900 0.700 CB 1.097 11 residues pruned to eliminate duplicates Z: 8 9.014 1.605 0.649 0.640 1.000 0.571 C 1.129 Z: 22 10.647 1.766 0.299 0.384 0.857 0.571 N 1.336 16 residues pruned to eliminate duplicates Z: 10 10.263 1.737 0.775 0.811 0.889 0.667 CB 0.952 10 residues pruned to eliminate duplicates Z: 8 10.256 1.668 0.389 0.790 1.000 0.429 CA 1.297 Z: 7 4.616 1.626 0.418 0.519 0.833 0.667 N 0.963 7 residues pruned to eliminate duplicates Z: 6 5.188 1.688 0.228 0.380 1.000 0.600 O 1.272 Z: 7 10.470 1.747 0.742 0.848 1.000 0.667 CA 1.042 7 residues pruned to eliminate duplicates Z: 11 15.036 1.894 0.303 0.768 1.000 0.400 CA 1.519 11 residues pruned to eliminate duplicates Z: 25 16.400 1.945 0.401 0.499 0.833 0.500 CB 1.476 30 residues pruned to eliminate duplicates Z: 16 8.000 1.711 0.513 0.377 0.800 0.600 CB 1.138 16 residues pruned to eliminate duplicates Z: 12 9.697 1.715 0.554 0.502 0.818 0.545 CA 1.339 12 residues pruned to eliminate duplicates Z: 7 5.011 1.649 0.234 0.476 0.833 0.667 CB 1.237 Z: 7 7.000 1.888 0.146 0.480 1.000 0.667 N 1.348 7 residues pruned to eliminate duplicates Z: 11 7.058 1.718 0.438 0.445 0.800 0.600 CA 1.195 11 residues pruned to eliminate duplicates Z: 7 3.977 1.442 0.728 0.372 0.833 0.500 CB 0.897 Z: 12 12.734 1.798 0.455 0.806 0.909 0.818 CA 1.236 12 residues pruned to eliminate duplicates Z: 26 14.927 1.796 0.501 0.395 0.920 0.560 CA 1.345 23 residues pruned to eliminate duplicates Z: 16 12.228 1.740 0.378 0.708 0.933 0.667 CB 1.168 16 residues pruned to eliminate duplicates Z: 13 10.191 1.923 0.313 0.502 0.833 0.583 CA 1.396 13 residues pruned to eliminate duplicates Z: 6 2.312 1.597 -0.085 0.690 0.800 0.800 CB 0.743 Z: 7 4.047 1.919 -0.265 0.513 0.833 0.667 CB 1.388 Z: 10 10.447 1.529 0.566 0.882 1.000 0.889 CB 1.053 7 residues pruned to eliminate duplicates Z: 10 3.674 1.553 0.204 0.354 0.667 0.444 N 1.151 8 residues pruned to eliminate duplicates Z: 14 10.670 1.992 0.536 0.428 0.769 0.462 CA 1.355 14 residues pruned to eliminate duplicates Z: 9 3.261 1.747 0.156 0.279 0.625 0.375 CB 1.173 9 residues pruned to eliminate duplicates Z: 11 5.247 1.545 0.662 0.372 0.700 0.300 CB 1.058 11 residues pruned to eliminate duplicates Z: 12 13.398 1.846 0.155 0.788 1.000 0.909 CB 1.471 13 residues pruned to eliminate duplicates Z: 27 13.890 1.814 0.515 0.379 0.923 0.538 CB 1.222 31 residues pruned to eliminate duplicates Z: 13 13.511 1.928 0.484 0.511 0.917 0.500 CA 1.470 16 residues pruned to eliminate duplicates Z: 14 9.455 1.795 0.517 0.382 0.923 0.538 N 1.183 14 residues pruned to eliminate duplicates Z: 9 8.447 1.795 0.488 0.590 0.875 0.500 N 1.172 9 residues pruned to eliminate duplicates Z: 7 7.468 1.863 0.388 0.440 0.833 0.833 N 1.505 9 residues pruned to eliminate duplicates Z: 11 9.299 1.873 0.640 0.411 0.900 0.500 CB 1.168 11 residues pruned to eliminate duplicates Z: 18 15.089 1.824 0.483 0.630 1.000 0.471 CB 1.197 17 residues pruned to eliminate duplicates Z: 11 10.753 1.574 0.566 0.839 1.000 0.800 CA 1.031 11 residues pruned to eliminate duplicates Z: 7 8.773 1.718 0.618 0.689 1.000 0.833 N 1.084 Z: 14 7.454 1.727 0.445 0.338 0.769 0.462 CA 1.286 14 residues pruned to eliminate duplicates Z: 23 12.235 1.897 0.306 0.413 0.864 0.545 CA 1.335 23 residues pruned to eliminate duplicates Z: 6 6.552 1.570 0.314 0.863 0.800 0.800 N 1.303 6 residues pruned to eliminate duplicates Z: 14 7.776 1.638 0.325 0.396 0.846 0.538 CA 1.310 7 residues pruned to eliminate duplicates Z: 14 7.143 1.663 0.353 0.303 0.846 0.615 CB 1.297 12 residues pruned to eliminate duplicates Z: 10 7.967 1.616 0.666 0.792 0.778 0.556 CB 0.981 10 residues pruned to eliminate duplicates Z: 23 15.570 1.921 0.334 0.442 0.955 0.682 CB 1.441 23 residues pruned to eliminate duplicates Z: 11 7.268 1.621 0.037 0.901 1.000 0.700 CB 0.976 11 residues pruned to eliminate duplicates Z: 9 8.143 1.657 0.426 0.558 0.875 0.625 O 1.316 Z: 13 8.582 1.777 0.398 0.457 0.917 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 11 8.518 1.853 0.435 0.528 1.000 0.600 CB 0.986 8 residues pruned to eliminate duplicates Z: 6 2.475 1.502 0.521 0.458 1.000 0.800 CB 0.506 Z: 13 9.378 1.665 0.409 0.403 1.000 0.583 CB 1.279 10 residues pruned to eliminate duplicates Z: 23 13.966 1.786 0.484 0.504 0.955 0.591 CA 1.171 20 residues pruned to eliminate duplicates Z: 16 8.218 1.755 0.459 0.334 0.800 0.533 CA 1.243 16 residues pruned to eliminate duplicates Z: 27 13.899 1.893 0.449 0.403 0.885 0.577 CA 1.244 27 residues pruned to eliminate duplicates Z: 11 5.575 1.594 0.172 0.553 0.900 0.500 CB 0.996 Z: 6 2.754 1.357 0.250 0.401 1.000 0.600 CB 0.806 Z: 11 6.847 1.663 0.293 0.347 1.000 0.500 CB 1.188 7 residues pruned to eliminate duplicates 7 0.678 1.109 -0.034 0.426 0.667 0.667 CB 0.418 ? Z: 10 3.937 1.378 0.044 0.483 0.889 0.778 CB 1.044 Z: 11 8.035 1.490 0.751 0.714 0.800 0.700 CA 1.004 11 residues pruned to eliminate duplicates Z: 12 11.413 1.441 0.736 0.899 1.000 0.727 CA 0.983 12 residues pruned to eliminate duplicates Z: 6 3.271 1.383 0.315 0.406 1.000 0.400 O 0.887 5 residues pruned to eliminate duplicates Z: 11 11.220 1.899 0.567 0.528 0.800 0.700 CA 1.450 11 residues pruned to eliminate duplicates Z: 14 8.575 1.652 0.372 0.540 0.769 0.385 N 1.311 12 residues pruned to eliminate duplicates Z: 9 3.410 1.544 0.588 0.186 0.625 0.375 CB 1.147 Z: 8 2.007 1.277 0.151 0.250 0.857 0.429 CB 0.803 Z: 7 6.415 1.633 0.425 0.758 0.833 0.500 N 1.074 7 residues pruned to eliminate duplicates Z: 7 3.085 1.293 0.320 0.414 1.000 1.000 CB 0.807 6 1.667 1.107 0.329 0.471 0.800 0.800 CA 0.652 ? Using tripeptides from previous cycle as seeds Z: 16 17.219 1.921 0.588 0.712 0.933 0.600 CB 1.288 18 residues pruned to eliminate duplicates Z: 10 13.096 1.997 0.407 0.773 0.889 0.444 CB 1.373 10 residues pruned to eliminate duplicates Z: 18 14.733 1.835 0.356 0.672 1.000 0.765 CB 1.225 18 residues pruned to eliminate duplicates Z: 18 11.103 1.770 0.359 0.578 0.824 0.529 N 1.261 18 residues pruned to eliminate duplicates Z: 16 10.196 1.901 0.153 0.592 0.800 0.467 CA 1.375 16 residues pruned to eliminate duplicates Z: 12 11.761 1.930 0.093 0.655 1.000 0.636 CB 1.455 12 residues pruned to eliminate duplicates Z: 14 13.258 1.881 0.407 0.667 0.923 0.538 CB 1.290 14 residues pruned to eliminate duplicates Z: 12 9.492 1.903 0.372 0.647 0.818 0.636 CA 1.168 12 residues pruned to eliminate duplicates Z: 19 10.978 1.799 0.255 0.575 0.944 0.611 CB 1.128 19 residues pruned to eliminate duplicates Z: 8 8.930 1.720 0.479 0.720 1.000 0.714 CA 1.088 8 residues pruned to eliminate duplicates Z: 11 10.376 1.629 0.443 0.808 0.900 0.400 CB 1.186 11 residues pruned to eliminate duplicates Z: 6 8.282 1.582 0.548 0.800 1.000 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 7 7.361 1.531 0.383 0.790 1.000 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 8 9.790 1.464 0.813 0.830 1.000 0.286 CB 1.048 8 residues pruned to eliminate duplicates Z: 6 4.487 1.810 -0.105 0.490 0.800 0.200 CB 1.563 Z: 7 3.401 1.593 0.433 0.209 0.667 0.333 N 1.286 6 residues pruned to eliminate duplicates 6 1.705 1.282 0.271 0.305 0.800 0.200 CB 0.727 ? Z: 6 4.666 1.437 0.411 0.465 1.000 0.800 CA 1.066 6 residues pruned to eliminate duplicates Z: 13 7.568 1.907 0.272 0.355 0.833 0.333 CB 1.264 18 residues pruned to eliminate duplicates Z: 7 5.340 1.522 0.587 0.476 1.000 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 27 14.183 1.886 0.272 0.410 0.885 0.577 CA 1.441 27 residues pruned to eliminate duplicates Z: 20 12.882 1.849 0.395 0.407 0.947 0.737 CA 1.333 20 residues pruned to eliminate duplicates Z: 23 16.822 1.828 0.467 0.497 1.000 0.682 CA 1.341 23 residues pruned to eliminate duplicates Z: 6 6.572 1.798 0.105 0.640 1.000 1.000 CA 1.297 6 residues pruned to eliminate duplicates Z: 13 8.121 1.786 0.264 0.454 0.917 0.667 N 1.187 13 residues pruned to eliminate duplicates Z: 19 10.984 1.817 0.442 0.377 0.889 0.500 N 1.267 19 residues pruned to eliminate duplicates Z: 14 9.945 1.884 0.306 0.483 0.923 0.692 CA 1.236 14 residues pruned to eliminate duplicates Z: 14 13.025 1.896 0.517 0.507 0.923 0.692 N 1.351 14 residues pruned to eliminate duplicates Z: 14 9.699 1.861 0.237 0.427 0.846 0.462 CA 1.490 14 residues pruned to eliminate duplicates Z: 14 12.890 1.880 0.432 0.530 1.000 0.462 N 1.290 14 residues pruned to eliminate duplicates Z: 19 15.190 1.937 0.579 0.443 0.833 0.611 N 1.490 19 residues pruned to eliminate duplicates Z: 14 14.054 1.871 0.470 0.537 1.000 0.692 N 1.367 14 residues pruned to eliminate duplicates Z: 20 12.090 1.696 0.529 0.465 0.895 0.579 CA 1.239 20 residues pruned to eliminate duplicates Z: 6 3.882 1.358 0.637 0.425 1.000 0.600 CA 0.844 Z: 6 2.871 1.452 0.413 0.232 0.800 0.400 CB 1.069 Z: 6 4.060 1.390 0.797 0.419 1.000 0.400 N 0.791 6 residues pruned to eliminate duplicates Z: 12 8.524 1.846 0.474 0.296 0.909 0.364 CB 1.305 23 residues pruned to eliminate duplicates Z: 6 2.933 1.758 0.583 0.229 0.800 0.000 CA 0.808 6 residues pruned to eliminate duplicates Z: 11 7.388 1.777 0.696 0.364 0.900 0.300 CB 0.998 12 residues pruned to eliminate duplicates Z: 6 2.905 1.346 0.697 0.390 1.000 0.600 O 0.639 Z: 11 10.617 1.832 0.623 0.676 0.800 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 8.733 1.863 0.278 0.560 0.889 0.556 CB 1.298 10 residues pruned to eliminate duplicates Z: 11 8.328 1.876 0.270 0.610 0.800 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 11 5.657 1.663 0.268 0.414 0.700 0.400 CB 1.327 11 residues pruned to eliminate duplicates Z: 13 12.221 1.750 0.439 0.597 1.000 0.750 CB 1.277 15 residues pruned to eliminate duplicates Z: 15 13.020 1.682 0.656 0.816 0.786 0.643 CB 1.208 11 residues pruned to eliminate duplicates Z: 11 13.323 1.753 0.795 0.811 0.800 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 13 13.223 1.847 0.636 0.601 0.917 0.583 CA 1.253 13 residues pruned to eliminate duplicates Z: 13 11.163 1.724 0.646 0.654 0.917 0.667 CA 1.073 13 residues pruned to eliminate duplicates Z: 28 16.698 1.963 0.566 0.433 0.852 0.407 CA 1.315 28 residues pruned to eliminate duplicates Z: 30 16.383 1.885 0.478 0.485 0.897 0.448 CA 1.237 30 residues pruned to eliminate duplicates Z: 32 18.322 1.919 0.667 0.439 0.774 0.484 CB 1.416 42 residues pruned to eliminate duplicates Z: 11 8.087 1.684 0.500 0.737 0.700 0.600 CA 1.169 11 residues pruned to eliminate duplicates Z: 16 15.527 1.943 0.466 0.437 0.933 0.467 CB 1.610 25 residues pruned to eliminate duplicates Z: 31 19.199 1.823 0.596 0.494 0.900 0.467 CA 1.347 31 residues pruned to eliminate duplicates Z: 10 10.436 1.734 0.810 0.569 1.000 0.556 CA 1.038 10 residues pruned to eliminate duplicates Z: 17 9.357 1.757 0.648 0.240 0.812 0.312 CB 1.343 17 residues pruned to eliminate duplicates Z: 20 11.604 1.716 0.342 0.403 0.947 0.421 CA 1.352 20 residues pruned to eliminate duplicates Z: 17 9.999 1.906 0.360 0.442 0.812 0.500 CA 1.260 17 residues pruned to eliminate duplicates Z: 16 12.501 1.935 0.621 0.415 0.800 0.400 CB 1.406 16 residues pruned to eliminate duplicates Z: 20 10.655 1.853 0.576 0.334 0.737 0.421 CB 1.361 20 residues pruned to eliminate duplicates Z: 11 11.160 1.984 0.640 0.306 1.000 0.300 CB 1.345 11 residues pruned to eliminate duplicates Z: 13 10.570 1.944 0.478 0.266 1.000 0.333 CB 1.387 13 residues pruned to eliminate duplicates Z: 15 13.218 1.963 0.598 0.389 0.929 0.429 CA 1.364 15 residues pruned to eliminate duplicates Z: 22 16.815 1.975 0.458 0.368 0.952 0.571 CB 1.541 22 residues pruned to eliminate duplicates Z: 8 5.796 1.673 0.234 0.361 1.000 0.714 CA 1.233 8 residues pruned to eliminate duplicates Z: 26 19.104 1.985 0.638 0.378 0.920 0.440 CB 1.454 26 residues pruned to eliminate duplicates Z: 24 16.991 1.945 0.548 0.422 0.913 0.565 CB 1.399 24 residues pruned to eliminate duplicates Z: 14 9.580 1.862 0.550 0.417 0.846 0.538 CA 1.186 11 residues pruned to eliminate duplicates 6 1.973 1.270 0.085 0.569 1.000 0.400 CA 0.599 ? 113 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 28 D: 15 E: 10 F: 37 CC for partial structure against native data = 19.83 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.374, Connect. = 0.608 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.477, Connect. = 0.673 for dens.mod. cycle 3 = 0.300, Contrast = 0.463, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.453, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.446, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.441, Connect. = 0.671 for dens.mod. cycle 7 = 0.300, Contrast = 0.439, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.437, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.437, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1885 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 15.544 1.865 0.463 0.434 0.846 0.500 CA 1.414 B: 11 14.342 1.960 0.189 0.824 1.000 0.800 CA 1.470 C: 12 10.052 1.823 -0.126 0.856 1.000 0.909 CA 1.403 12 residues pruned to eliminate duplicates D: 6 8.216 2.002 0.400 0.497 1.000 0.800 CB 1.315 E: 10 8.265 1.630 0.840 0.801 0.778 0.667 CB 0.908 F: 10 5.102 1.595 0.257 0.528 0.889 0.333 CB 0.928 G: 8 4.683 1.616 0.050 0.682 0.857 0.857 CB 1.030 6 residues pruned to eliminate duplicates H: 13 10.172 1.872 0.339 0.505 0.833 0.667 N 1.398 I: 11 6.456 1.537 0.147 0.490 1.000 0.600 CB 1.170 11 residues pruned to eliminate duplicates J: 7 8.538 1.486 0.764 0.617 1.000 0.500 O 1.190 5 residues pruned to eliminate duplicates K: 17 11.980 1.895 0.183 0.616 0.938 0.562 CB 1.277 12 residues pruned to eliminate duplicates L: 9 6.383 1.703 0.230 0.664 1.000 0.750 CB 0.925 M: 10 17.073 2.104 0.358 0.850 1.000 1.000 CB 1.475 11 residues pruned to eliminate duplicates N: 12 13.476 1.863 0.140 0.859 1.000 1.000 N 1.408 12 residues pruned to eliminate duplicates O: 11 15.068 1.969 0.464 0.832 0.900 0.700 CB 1.379 11 residues pruned to eliminate duplicates P: 11 12.685 1.860 0.160 0.863 1.000 0.800 N 1.365 11 residues pruned to eliminate duplicates Q: 8 6.802 1.677 1.182 0.357 0.714 0.429 N 1.148 R: 24 16.023 1.944 0.413 0.418 0.913 0.522 CA 1.452 22 residues pruned to eliminate duplicates S: 15 12.029 1.819 0.547 0.481 0.857 0.429 CA 1.358 15 residues pruned to eliminate duplicates T: 6 4.287 1.675 0.275 0.572 1.000 0.600 CA 0.838 U: 6 2.702 1.698 0.236 0.291 0.600 0.400 CB 1.214 V: 8 10.140 1.746 0.518 0.857 1.000 0.714 CA 1.066 10 residues pruned to eliminate duplicates W: 14 6.959 1.734 0.024 0.425 0.923 0.385 N 1.273 14 residues pruned to eliminate duplicates X: 13 4.258 1.408 0.349 0.378 0.750 0.417 CB 0.982 Y: 24 13.298 1.851 0.395 0.361 0.913 0.478 CA 1.365 24 residues pruned to eliminate duplicates Z: 11 8.526 1.657 0.541 0.655 0.800 0.700 CA 1.143 Z: 11 12.637 2.000 0.112 0.825 1.000 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 6.488 1.760 0.702 0.445 0.875 0.625 CB 0.926 7 residues pruned to eliminate duplicates Z: 11 4.231 1.437 0.765 0.334 0.800 0.500 CB 0.790 Z: 6 3.453 1.676 0.441 0.466 0.600 0.600 N 1.104 6 residues pruned to eliminate duplicates Z: 12 4.572 1.547 0.036 0.550 0.818 0.545 CB 1.001 12 residues pruned to eliminate duplicates Z: 7 2.623 1.422 -0.061 0.501 0.833 0.833 N 0.961 Z: 15 9.910 1.760 0.499 0.444 0.929 0.571 CB 1.145 Z: 34 15.856 1.876 0.476 0.409 0.848 0.515 CB 1.292 33 residues pruned to eliminate duplicates Z: 7 3.455 1.430 0.273 0.308 1.000 0.500 O 0.959 Z: 8 5.022 1.578 0.325 0.743 1.000 0.571 CB 0.730 8 residues pruned to eliminate duplicates Z: 6 3.644 1.769 0.515 0.286 1.000 0.400 CB 0.773 Z: 16 10.417 1.927 0.393 0.561 0.800 0.400 CB 1.180 15 residues pruned to eliminate duplicates Z: 9 11.113 2.057 0.028 0.845 1.000 0.875 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 8.659 1.914 0.427 0.449 0.900 0.500 CA 1.173 12 residues pruned to eliminate duplicates Z: 15 9.419 1.808 0.140 0.625 0.857 0.643 N 1.266 Z: 10 6.356 1.623 0.263 0.548 1.000 0.444 N 0.986 Z: 7 6.141 1.529 0.724 0.538 0.833 0.667 N 1.099 Z: 6 3.328 1.471 0.462 0.731 1.000 0.600 CA 0.562 Z: 30 17.104 1.872 0.582 0.353 0.897 0.448 CB 1.403 30 residues pruned to eliminate duplicates Z: 32 14.589 1.876 0.440 0.450 0.806 0.484 CB 1.267 35 residues pruned to eliminate duplicates Z: 14 8.538 1.703 0.129 0.799 1.000 0.692 CB 0.949 14 residues pruned to eliminate duplicates Z: 8 8.032 1.865 -0.011 0.777 1.000 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 16 9.016 1.832 0.034 0.458 1.000 0.667 CB 1.283 38 residues pruned to eliminate duplicates Z: 7 4.170 1.412 0.385 0.801 0.833 0.667 CB 0.803 6 residues pruned to eliminate duplicates Z: 21 13.519 1.724 0.832 0.372 0.850 0.450 CA 1.291 21 residues pruned to eliminate duplicates Z: 7 5.621 1.823 0.597 0.378 0.833 0.500 CB 1.077 6 residues pruned to eliminate duplicates Z: 13 7.694 1.774 0.339 0.407 0.750 0.500 CB 1.375 13 residues pruned to eliminate duplicates Z: 8 3.706 1.578 0.363 0.453 0.714 0.286 CB 0.957 Z: 6 6.054 1.819 -0.155 0.756 1.000 0.400 CB 1.402 21 residues pruned to eliminate duplicates Z: 7 3.143 1.590 0.554 0.247 0.833 0.333 CB 0.835 Z: 6 4.708 1.667 0.445 0.758 1.000 0.800 CB 0.695 Z: 24 15.260 1.937 0.373 0.464 0.826 0.478 CA 1.504 24 residues pruned to eliminate duplicates Z: 7 4.611 1.541 0.512 0.536 0.833 0.333 CA 0.936 7 residues pruned to eliminate duplicates 7 1.841 1.544 -0.068 0.393 0.833 0.500 CB 0.702 ? Z: 7 4.365 1.566 0.509 0.291 0.833 0.667 N 1.144 Z: 6 5.597 1.904 0.605 0.364 0.800 0.400 CA 1.185 6 residues pruned to eliminate duplicates Z: 6 2.172 1.402 0.538 0.735 0.800 0.800 CB 0.456 6 residues pruned to eliminate duplicates Z: 7 2.620 1.663 0.852 0.247 0.500 0.500 CA 0.930 7 residues pruned to eliminate duplicates Z: 16 7.127 1.744 0.381 0.366 0.800 0.667 CB 1.103 6 residues pruned to eliminate duplicates Z: 8 5.652 1.443 0.479 0.822 0.857 0.857 CB 0.883 5 residues pruned to eliminate duplicates Z: 7 6.178 1.392 0.213 0.785 1.000 0.500 CB 1.163 Z: 19 12.734 1.875 0.557 0.404 0.833 0.389 CB 1.364 19 residues pruned to eliminate duplicates Z: 25 12.861 1.815 0.485 0.523 0.875 0.458 CB 1.088 27 residues pruned to eliminate duplicates Z: 6 3.107 1.455 0.466 0.452 0.800 0.400 CB 0.856 Z: 7 2.030 1.516 0.056 0.339 0.833 0.667 CB 0.740 Z: 15 5.324 1.739 0.336 0.298 0.929 0.571 CB 0.827 15 residues pruned to eliminate duplicates Z: 6 3.601 1.330 0.627 0.453 1.000 0.400 CB 0.781 Z: 6 3.148 1.094 0.149 0.806 1.000 0.800 C 0.857 Z: 7 4.800 1.591 0.528 0.372 0.833 0.167 CA 1.109 Z: 13 7.957 1.696 0.181 0.490 1.000 0.833 CB 1.158 21 residues pruned to eliminate duplicates Z: 7 3.573 1.233 0.900 0.405 0.833 0.500 C 0.826 Z: 7 5.217 1.489 0.556 0.640 1.000 0.833 CA 0.806 8 residues pruned to eliminate duplicates Z: 8 6.700 1.493 0.408 0.588 1.000 0.571 CA 1.107 7 1.320 1.213 0.398 0.250 0.833 0.500 CB 0.509 ? Using tripeptides from previous cycle as seeds Z: 15 16.937 1.975 0.560 0.648 1.000 0.571 CA 1.280 19 residues pruned to eliminate duplicates Z: 12 9.008 1.869 0.210 0.662 0.909 0.636 CB 1.137 12 residues pruned to eliminate duplicates Z: 14 14.670 2.048 0.220 0.669 1.000 0.538 CB 1.393 14 residues pruned to eliminate duplicates Z: 17 18.050 1.994 0.529 0.710 0.938 0.562 CB 1.306 16 residues pruned to eliminate duplicates Z: 11 15.228 1.959 0.366 0.767 1.000 0.700 CB 1.421 11 residues pruned to eliminate duplicates Z: 13 11.496 1.926 0.318 0.678 0.917 0.583 CB 1.211 13 residues pruned to eliminate duplicates Z: 12 12.384 2.022 0.266 0.670 0.909 0.636 CB 1.371 12 residues pruned to eliminate duplicates Z: 16 10.820 1.909 0.330 0.530 0.867 0.533 CA 1.233 16 residues pruned to eliminate duplicates Z: 13 11.780 1.947 0.495 0.634 0.833 0.833 CB 1.237 13 residues pruned to eliminate duplicates Z: 17 17.038 1.983 0.371 0.647 1.000 0.750 CB 1.366 17 residues pruned to eliminate duplicates Z: 14 12.360 1.909 0.355 0.570 0.923 0.615 CB 1.342 14 residues pruned to eliminate duplicates Z: 7 4.398 1.477 0.440 0.384 1.000 0.833 CB 0.955 7 residues pruned to eliminate duplicates Z: 10 5.947 1.312 0.365 0.825 1.000 0.556 CA 0.835 9 residues pruned to eliminate duplicates Z: 10 5.646 1.404 0.491 0.814 0.778 0.556 CA 0.880 11 residues pruned to eliminate duplicates Z: 9 6.051 1.304 0.430 0.849 0.875 0.375 N 0.972 9 residues pruned to eliminate duplicates Z: 10 4.826 1.356 0.520 0.826 0.889 0.667 CB 0.662 10 residues pruned to eliminate duplicates Z: 16 8.182 1.742 0.403 0.468 0.800 0.333 CB 1.117 21 residues pruned to eliminate duplicates 6 1.156 1.331 0.272 0.397 1.000 0.600 CB 0.340 ? Z: 6 5.715 1.526 0.835 0.308 1.000 0.600 C 1.130 6 residues pruned to eliminate duplicates Z: 8 5.471 1.723 0.550 0.406 0.857 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 17 8.005 1.791 0.280 0.373 0.875 0.562 CB 1.142 17 residues pruned to eliminate duplicates Z: 21 12.777 1.797 0.322 0.414 1.000 0.650 CA 1.316 21 residues pruned to eliminate duplicates Z: 20 13.335 1.763 0.511 0.426 0.895 0.579 N 1.386 20 residues pruned to eliminate duplicates Z: 12 5.962 1.779 0.019 0.407 0.909 0.636 N 1.203 12 residues pruned to eliminate duplicates Z: 19 10.898 1.828 0.161 0.515 0.889 0.667 CA 1.341 20 residues pruned to eliminate duplicates Z: 6 3.552 1.665 -0.053 0.469 1.000 0.600 N 1.040 6 residues pruned to eliminate duplicates Z: 10 8.557 1.838 0.206 0.477 0.889 0.556 CA 1.481 10 residues pruned to eliminate duplicates Z: 11 8.542 1.798 0.202 0.533 0.800 0.700 N 1.512 11 residues pruned to eliminate duplicates Z: 13 13.081 1.885 0.299 0.591 1.000 0.833 CA 1.413 13 residues pruned to eliminate duplicates Z: 11 11.052 1.939 0.386 0.537 0.900 0.600 CB 1.392 11 residues pruned to eliminate duplicates Z: 18 11.320 1.838 0.445 0.412 0.882 0.412 CA 1.285 14 residues pruned to eliminate duplicates Z: 6 2.536 1.421 0.414 0.253 1.000 0.600 CA 0.750 Z: 6 3.688 1.482 0.812 0.242 0.800 0.600 CA 1.034 4 residues pruned to eliminate duplicates Z: 6 4.098 1.390 0.943 0.454 1.000 0.600 CB 0.711 5 residues pruned to eliminate duplicates Z: 6 5.070 1.602 0.636 0.459 1.000 0.600 CB 0.903 15 residues pruned to eliminate duplicates Z: 8 6.012 1.870 0.472 0.349 0.857 0.286 CB 1.134 8 residues pruned to eliminate duplicates Z: 18 7.011 1.671 0.421 0.223 0.941 0.353 CB 1.053 17 residues pruned to eliminate duplicates Z: 7 5.942 1.947 0.249 0.445 0.833 0.333 CA 1.267 7 residues pruned to eliminate duplicates Z: 17 7.265 1.667 0.215 0.305 0.938 0.500 CA 1.188 13 residues pruned to eliminate duplicates Z: 11 10.132 1.767 0.512 0.740 0.900 0.500 CA 1.075 11 residues pruned to eliminate duplicates Z: 27 14.289 1.911 0.530 0.358 0.885 0.462 CB 1.263 27 residues pruned to eliminate duplicates Z: 21 12.833 1.958 0.524 0.447 0.800 0.400 CB 1.269 21 residues pruned to eliminate duplicates Z: 30 12.752 1.912 0.361 0.359 0.862 0.483 CB 1.229 30 residues pruned to eliminate duplicates Z: 25 10.575 1.861 0.319 0.395 0.750 0.375 CB 1.310 25 residues pruned to eliminate duplicates Z: 17 10.701 1.934 0.468 0.401 0.812 0.500 CB 1.287 17 residues pruned to eliminate duplicates Z: 27 13.554 1.806 0.438 0.415 0.923 0.423 CB 1.212 27 residues pruned to eliminate duplicates Z: 14 14.566 2.000 0.550 0.535 0.923 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 16 11.153 1.902 0.537 0.406 0.800 0.333 CB 1.359 16 residues pruned to eliminate duplicates Z: 15 15.656 1.930 0.643 0.528 0.929 0.500 CB 1.383 15 residues pruned to eliminate duplicates Z: 15 13.931 1.903 0.569 0.523 0.929 0.571 CB 1.312 15 residues pruned to eliminate duplicates Z: 24 11.821 1.827 0.587 0.345 0.913 0.522 CB 1.102 24 residues pruned to eliminate duplicates Z: 14 15.431 2.005 0.715 0.502 0.923 0.462 CB 1.345 14 residues pruned to eliminate duplicates Z: 15 12.406 1.971 0.608 0.453 0.857 0.357 CB 1.281 15 residues pruned to eliminate duplicates Z: 15 12.552 1.940 0.656 0.428 0.857 0.429 CB 1.313 15 residues pruned to eliminate duplicates Z: 17 12.934 1.976 0.535 0.407 0.812 0.438 CB 1.447 17 residues pruned to eliminate duplicates Z: 14 11.221 1.935 0.747 0.321 0.846 0.462 CB 1.325 14 residues pruned to eliminate duplicates Z: 30 18.965 1.937 0.458 0.414 0.897 0.483 CA 1.521 30 residues pruned to eliminate duplicates Z: 26 21.048 1.922 0.606 0.493 0.920 0.600 CA 1.494 37 residues pruned to eliminate duplicates Z: 6 5.728 1.942 0.318 0.374 1.000 0.800 CA 1.145 6 residues pruned to eliminate duplicates Z: 12 10.578 1.917 0.391 0.402 1.000 0.727 CA 1.326 12 residues pruned to eliminate duplicates Z: 32 15.774 1.811 0.540 0.351 0.903 0.419 CB 1.321 32 residues pruned to eliminate duplicates Z: 25 11.554 1.787 0.588 0.278 0.958 0.500 CA 1.114 25 residues pruned to eliminate duplicates Z: 42 19.155 1.898 0.507 0.362 0.878 0.537 CB 1.381 30 residues pruned to eliminate duplicates Z: 6 3.500 1.568 0.315 0.414 0.800 0.600 CA 1.039 6 residues pruned to eliminate duplicates Z: 35 21.615 1.943 0.475 0.480 0.941 0.647 CA 1.402 39 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 8 B: 25 C: 13 D: 38 E: 36 CC for partial structure against native data = 21.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.360, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.405, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.458, Connect. = 0.674 for dens.mod. cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.438, Connect. = 0.669 for dens.mod. cycle 5 = 0.300, Contrast = 0.431, Connect. = 0.669 for dens.mod. cycle 6 = 0.300, Contrast = 0.430, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.429, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.429, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.429, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1925 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 15.992 1.968 0.718 0.529 0.867 0.600 CB 1.369 B: 13 11.667 1.962 0.387 0.557 0.917 0.417 CB 1.278 C: 7 15.494 1.929 0.876 0.869 1.000 0.667 CB 1.277 D: 6 4.103 1.682 0.147 0.361 0.800 0.600 C 1.381 E: 7 4.466 1.464 0.951 0.597 0.833 0.667 CB 0.698 F: 12 14.096 1.820 0.392 0.818 1.000 0.818 CA 1.273 9 residues pruned to eliminate duplicates G: 10 18.727 2.073 0.525 0.867 1.000 0.889 CB 1.445 10 residues pruned to eliminate duplicates H: 15 7.524 1.802 0.333 0.350 0.929 0.500 CB 1.061 6 residues pruned to eliminate duplicates I: 13 9.424 1.847 0.464 0.391 0.833 0.500 CA 1.355 7 residues pruned to eliminate duplicates J: 8 4.866 1.558 0.302 0.558 0.714 0.571 CA 1.199 8 residues pruned to eliminate duplicates K: 31 14.966 1.914 0.487 0.386 0.833 0.567 CB 1.301 17 residues pruned to eliminate duplicates L: 10 17.321 2.012 0.497 0.855 1.000 0.667 N 1.415 10 residues pruned to eliminate duplicates M: 9 3.058 1.715 -0.327 0.680 1.000 0.750 CB 0.794 N: 9 4.273 1.904 0.095 0.520 0.750 0.250 CB 0.947 8 residues pruned to eliminate duplicates O: 6 9.538 1.871 0.625 0.738 0.800 0.600 N 1.417 6 residues pruned to eliminate duplicates P: 9 3.301 1.346 0.428 0.442 0.625 0.625 C 1.031 Q: 6 3.054 1.565 0.556 0.470 0.600 0.600 N 0.963 R: 10 10.244 1.756 0.472 0.807 0.889 0.556 CB 1.136 10 residues pruned to eliminate duplicates S: 31 19.309 1.958 0.469 0.479 0.833 0.567 CA 1.503 30 residues pruned to eliminate duplicates T: 7 4.301 1.888 -0.035 0.441 0.833 0.500 N 1.229 U: 15 8.194 1.885 0.212 0.317 0.929 0.571 CB 1.264 15 residues pruned to eliminate duplicates V: 10 13.450 2.024 0.361 0.781 0.889 0.778 CA 1.430 11 residues pruned to eliminate duplicates W: 9 7.370 1.535 0.624 0.541 0.875 0.375 O 1.148 X: 7 4.473 1.688 0.057 0.387 1.000 1.000 CB 1.155 9 residues pruned to eliminate duplicates Y: 12 7.717 1.906 0.040 0.524 0.909 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 6 6.184 1.771 0.312 0.833 0.800 0.800 CA 1.116 6 residues pruned to eliminate duplicates Z: 7 3.295 1.645 0.312 0.403 0.667 0.500 CB 1.035 Z: 26 13.868 1.810 0.344 0.425 0.880 0.560 CA 1.401 7 residues pruned to eliminate duplicates Z: 22 7.617 1.727 0.360 0.349 0.714 0.429 CB 1.167 20 residues pruned to eliminate duplicates Z: 11 10.023 1.805 0.768 0.439 0.800 0.500 CA 1.322 8 residues pruned to eliminate duplicates Z: 32 13.741 1.811 0.307 0.363 0.871 0.419 CB 1.387 32 residues pruned to eliminate duplicates Z: 10 14.521 1.985 0.532 0.848 1.000 0.556 N 1.181 10 residues pruned to eliminate duplicates Z: 10 8.223 1.700 0.700 0.815 0.889 0.667 CA 0.812 10 residues pruned to eliminate duplicates Z: 6 2.424 1.492 0.451 0.462 0.600 0.400 CB 0.867 Z: 15 12.604 1.869 0.410 0.635 0.857 0.429 N 1.314 13 residues pruned to eliminate duplicates Z: 14 13.849 1.972 0.537 0.492 0.923 0.615 CB 1.384 14 residues pruned to eliminate duplicates 6 1.846 1.502 0.567 0.297 0.800 0.600 CB 0.550 ? Z: 31 16.963 1.924 0.341 0.493 0.867 0.633 CB 1.395 31 residues pruned to eliminate duplicates Z: 13 5.252 1.498 0.398 0.435 0.750 0.333 CB 1.033 9 residues pruned to eliminate duplicates Z: 10 6.326 1.516 0.347 0.470 0.889 0.444 N 1.198 4 residues pruned to eliminate duplicates Z: 7 3.898 1.347 0.434 0.428 1.000 0.333 CB 0.888 Z: 6 2.660 1.570 0.207 0.464 0.800 0.600 CB 0.813 Z: 7 2.641 1.288 -0.044 0.822 1.000 0.667 CB 0.662 7 residues pruned to eliminate duplicates Z: 27 19.160 2.042 0.402 0.387 0.923 0.654 CA 1.603 27 residues pruned to eliminate duplicates Z: 9 4.556 1.485 0.607 0.362 0.750 0.375 CA 1.043 9 residues pruned to eliminate duplicates Z: 10 5.092 1.530 0.438 0.314 1.000 0.556 CB 0.948 Z: 7 4.627 1.499 0.337 0.474 1.000 0.667 CB 0.967 Z: 10 7.253 1.440 0.304 0.864 1.000 0.556 N 0.944 Z: 9 4.727 1.650 0.497 0.339 0.750 0.500 CB 1.075 10 residues pruned to eliminate duplicates Z: 14 4.123 1.602 0.069 0.240 0.846 0.462 CB 1.067 14 residues pruned to eliminate duplicates Z: 6 3.097 1.709 0.030 0.499 0.800 0.400 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 3.871 1.574 0.568 0.382 0.667 0.500 CB 1.089 Z: 9 3.184 1.360 0.370 0.439 0.875 0.750 CB 0.735 Z: 9 4.592 1.577 0.376 0.367 0.750 0.625 CB 1.150 Z: 12 8.179 1.889 0.312 0.400 0.818 0.727 CB 1.351 12 residues pruned to eliminate duplicates Z: 18 10.407 1.843 0.178 0.527 0.941 0.647 CB 1.203 18 residues pruned to eliminate duplicates Z: 19 7.857 1.739 0.599 0.352 0.778 0.556 CB 1.005 19 residues pruned to eliminate duplicates Z: 7 3.447 1.534 0.238 0.387 1.000 0.667 CB 0.835 6 1.910 1.099 0.573 0.547 0.600 0.400 N 0.787 ? Z: 7 2.566 1.474 0.167 0.737 0.833 0.667 CB 0.591 5 residues pruned to eliminate duplicates Z: 13 5.642 1.661 0.584 0.300 0.750 0.417 CB 1.032 13 residues pruned to eliminate duplicates Z: 18 9.655 1.734 0.280 0.471 0.882 0.588 CA 1.231 30 residues pruned to eliminate duplicates Z: 7 9.308 1.800 0.526 0.838 1.000 1.000 CA 1.034 7 residues pruned to eliminate duplicates Z: 9 3.939 1.507 0.370 0.331 0.625 0.500 O 1.298 9 residues pruned to eliminate duplicates 6 1.607 1.431 0.421 0.100 0.600 0.400 CB 0.982 ? Z: 6 4.224 1.594 0.333 0.468 0.800 0.600 N 1.149 Z: 15 9.030 1.720 0.239 0.487 0.857 0.643 CB 1.338 23 residues pruned to eliminate duplicates Z: 11 7.773 1.381 0.579 0.742 1.000 0.600 CB 0.907 11 residues pruned to eliminate duplicates Z: 7 3.777 1.469 0.169 0.662 0.833 0.667 CA 0.926 Z: 7 3.681 1.534 0.483 0.360 0.667 0.333 C 1.151 Z: 12 6.553 1.332 0.536 0.493 1.000 0.545 CA 0.973 Z: 10 6.641 1.494 0.332 0.871 1.000 0.889 CB 0.811 10 residues pruned to eliminate duplicates Z: 9 3.715 1.630 0.190 0.376 0.750 0.375 N 1.031 Z: 22 6.431 1.663 0.340 0.315 0.619 0.286 CB 1.248 22 residues pruned to eliminate duplicates Z: 7 2.936 1.319 0.357 0.331 0.833 0.667 N 0.967 Z: 9 9.771 1.485 0.830 0.900 0.875 0.750 CB 1.038 9 residues pruned to eliminate duplicates Z: 11 3.354 1.489 -0.020 0.312 0.800 0.600 CA 1.119 11 residues pruned to eliminate duplicates Z: 6 2.250 1.224 0.165 0.494 0.800 0.600 O 0.887 Z: 30 17.110 1.885 0.445 0.508 0.862 0.621 CA 1.342 34 residues pruned to eliminate duplicates Z: 8 3.385 1.448 0.078 0.429 1.000 0.714 N 0.883 8 residues pruned to eliminate duplicates Z: 23 15.110 1.851 0.481 0.398 0.909 0.409 CA 1.439 23 residues pruned to eliminate duplicates 6 1.413 1.390 0.122 0.147 0.800 0.600 C 0.782 ? Z: 13 5.978 1.692 0.047 0.423 1.000 0.750 CA 1.056 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.191 1.759 0.812 0.476 0.889 0.667 CA 0.988 22 residues pruned to eliminate duplicates Z: 14 14.245 1.807 0.607 0.636 1.000 0.462 N 1.198 14 residues pruned to eliminate duplicates Z: 13 9.903 1.834 0.371 0.502 0.917 0.500 CA 1.238 12 residues pruned to eliminate duplicates Z: 7 9.111 1.988 0.237 0.702 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 19 15.961 2.016 0.371 0.615 0.889 0.667 CB 1.374 20 residues pruned to eliminate duplicates Z: 11 19.478 1.957 0.635 0.823 1.000 0.500 CB 1.455 11 residues pruned to eliminate duplicates Z: 24 11.823 1.944 0.053 0.568 0.870 0.522 CB 1.298 19 residues pruned to eliminate duplicates Z: 12 8.893 1.775 0.358 0.641 0.818 0.636 CB 1.191 12 residues pruned to eliminate duplicates Z: 17 13.103 2.058 0.241 0.605 0.875 0.562 CB 1.327 17 residues pruned to eliminate duplicates Z: 17 18.645 2.054 0.322 0.697 0.938 0.625 CB 1.529 17 residues pruned to eliminate duplicates Z: 11 13.661 2.075 0.728 0.716 0.800 0.300 CB 1.239 11 residues pruned to eliminate duplicates Z: 28 15.740 1.866 0.309 0.488 0.926 0.630 CB 1.356 24 residues pruned to eliminate duplicates Z: 6 10.808 2.063 0.787 0.667 0.800 0.600 CA 1.404 6 residues pruned to eliminate duplicates Z: 29 12.618 1.904 0.217 0.485 0.821 0.536 CB 1.273 29 residues pruned to eliminate duplicates Z: 6 6.498 1.998 -0.030 0.557 1.000 0.600 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 4.327 1.813 0.157 0.442 1.000 0.500 CB 0.773 9 residues pruned to eliminate duplicates Z: 6 6.890 1.879 0.258 0.664 0.800 0.400 CB 1.401 6 residues pruned to eliminate duplicates Z: 13 6.398 1.748 0.441 0.487 0.833 0.500 CA 0.891 13 residues pruned to eliminate duplicates Z: 11 6.875 1.644 0.101 0.475 1.000 0.500 CA 1.233 13 residues pruned to eliminate duplicates Z: 11 5.456 1.710 0.238 0.516 0.800 0.500 CB 1.003 11 residues pruned to eliminate duplicates Z: 15 9.347 1.832 0.416 0.322 0.929 0.571 CB 1.261 13 residues pruned to eliminate duplicates Z: 6 3.303 1.507 0.227 0.449 1.000 1.000 CA 0.842 6 residues pruned to eliminate duplicates Z: 13 9.022 1.865 0.184 0.423 1.000 0.833 CB 1.277 13 residues pruned to eliminate duplicates Z: 15 7.201 1.849 0.194 0.361 0.929 0.500 CB 1.091 15 residues pruned to eliminate duplicates Z: 12 10.936 1.928 0.475 0.415 0.909 0.636 CB 1.394 15 residues pruned to eliminate duplicates Z: 6 2.499 1.338 0.564 0.362 1.000 0.600 CA 0.620 6 residues pruned to eliminate duplicates Z: 6 3.472 1.932 0.129 0.319 1.000 0.800 CB 0.869 6 residues pruned to eliminate duplicates Z: 8 3.900 1.948 0.160 0.512 0.714 0.429 CB 0.903 8 residues pruned to eliminate duplicates Z: 22 8.786 1.788 0.275 0.422 0.810 0.429 CB 1.127 25 residues pruned to eliminate duplicates Z: 10 12.383 1.913 0.762 0.724 0.889 0.556 CA 1.126 10 residues pruned to eliminate duplicates Z: 11 7.886 1.859 0.764 0.499 0.800 0.500 CB 0.952 11 residues pruned to eliminate duplicates Z: 11 9.658 1.908 0.697 0.502 0.900 0.300 CB 1.046 20 residues pruned to eliminate duplicates Z: 37 19.342 2.035 0.334 0.432 0.889 0.444 CB 1.434 40 residues pruned to eliminate duplicates Z: 14 12.701 1.941 0.594 0.670 0.923 0.385 CB 1.054 14 residues pruned to eliminate duplicates Z: 31 18.556 2.055 0.283 0.389 0.933 0.567 CB 1.548 31 residues pruned to eliminate duplicates Z: 16 12.030 1.876 0.429 0.568 0.800 0.467 CB 1.356 16 residues pruned to eliminate duplicates Z: 32 18.805 1.992 0.439 0.356 0.903 0.452 CA 1.525 37 residues pruned to eliminate duplicates Z: 9 4.576 1.425 0.321 0.672 0.875 0.750 CB 0.838 9 residues pruned to eliminate duplicates Z: 34 16.363 1.997 0.223 0.362 0.939 0.515 CB 1.441 34 residues pruned to eliminate duplicates Z: 38 22.100 2.005 0.468 0.438 0.946 0.459 CB 1.391 37 residues pruned to eliminate duplicates Z: 10 6.451 1.808 0.549 0.412 0.667 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 36 18.256 1.931 0.366 0.345 0.914 0.486 CB 1.515 36 residues pruned to eliminate duplicates Z: 32 15.602 1.891 0.432 0.402 0.903 0.484 CB 1.270 32 residues pruned to eliminate duplicates Z: 31 19.646 2.000 0.441 0.411 0.933 0.467 CB 1.462 31 residues pruned to eliminate duplicates Z: 28 11.702 1.860 0.359 0.431 0.889 0.481 CB 1.077 28 residues pruned to eliminate duplicates Z: 30 20.888 1.989 0.559 0.439 0.862 0.552 CA 1.545 30 residues pruned to eliminate duplicates Z: 26 20.497 1.998 0.576 0.437 0.960 0.640 CA 1.448 26 residues pruned to eliminate duplicates Z: 7 5.346 1.910 0.146 0.366 1.000 0.667 CA 1.151 7 residues pruned to eliminate duplicates Z: 25 19.435 2.042 0.494 0.346 1.000 0.458 CB 1.538 25 residues pruned to eliminate duplicates Z: 37 17.843 1.958 0.351 0.362 0.917 0.500 CB 1.423 37 residues pruned to eliminate duplicates Z: 27 19.971 1.995 0.588 0.365 1.000 0.500 CB 1.430 27 residues pruned to eliminate duplicates Z: 29 22.292 2.049 0.527 0.434 0.929 0.750 CB 1.552 29 residues pruned to eliminate duplicates Z: 25 21.433 2.037 0.563 0.372 1.000 0.542 CB 1.576 25 residues pruned to eliminate duplicates Z: 31 20.907 2.022 0.489 0.396 0.967 0.567 CB 1.464 31 residues pruned to eliminate duplicates Z: 26 19.803 2.031 0.593 0.406 0.960 0.720 CB 1.406 26 residues pruned to eliminate duplicates Z: 30 19.233 1.937 0.483 0.428 0.966 0.483 CB 1.387 30 residues pruned to eliminate duplicates Z: 26 19.467 2.003 0.434 0.410 1.000 0.680 CB 1.490 26 residues pruned to eliminate duplicates Z: 26 18.383 2.048 0.511 0.342 0.920 0.480 CB 1.534 26 residues pruned to eliminate duplicates Z: 7 7.976 2.049 0.288 0.266 1.000 0.667 CB 1.612 7 residues pruned to eliminate duplicates Z: 26 22.024 2.063 0.654 0.380 0.960 0.600 CB 1.527 26 residues pruned to eliminate duplicates Z: 26 22.723 2.065 0.555 0.409 1.000 0.640 CA 1.556 26 residues pruned to eliminate duplicates Z: 28 14.401 1.807 0.457 0.424 0.889 0.630 CB 1.281 31 residues pruned to eliminate duplicates Z: 6 5.136 1.456 0.565 0.423 1.000 0.600 C 1.092 6 residues pruned to eliminate duplicates Z: 27 11.660 1.830 0.309 0.385 0.885 0.538 CB 1.219 27 residues pruned to eliminate duplicates Z: 37 14.693 1.765 0.415 0.417 0.889 0.556 CB 1.202 39 residues pruned to eliminate duplicates Z: 7 8.022 1.674 0.670 0.596 0.833 0.333 CA 1.283 7 residues pruned to eliminate duplicates Z: 14 11.681 1.887 0.241 0.603 0.923 0.846 CA 1.359 14 residues pruned to eliminate duplicates Z: 21 16.839 1.805 0.594 0.493 0.900 0.650 N 1.464 21 residues pruned to eliminate duplicates Z: 15 7.839 1.767 0.496 0.300 0.857 0.429 CA 1.155 15 residues pruned to eliminate duplicates Z: 24 10.324 1.802 0.256 0.391 0.870 0.522 CA 1.228 24 residues pruned to eliminate duplicates Z: 25 15.831 1.866 0.446 0.453 0.958 0.542 CA 1.311 25 residues pruned to eliminate duplicates Z: 33 14.818 1.814 0.472 0.393 0.906 0.438 CB 1.212 33 residues pruned to eliminate duplicates Z: 10 12.314 1.808 0.829 0.590 1.000 0.444 CA 1.139 10 residues pruned to eliminate duplicates Z: 11 4.308 1.492 0.500 0.226 0.900 0.400 N 0.932 11 residues pruned to eliminate duplicates Z: 9 3.698 1.686 0.310 0.259 0.875 0.375 CA 0.891 9 residues pruned to eliminate duplicates Z: 8 3.770 1.764 0.357 0.323 0.857 0.429 CB 0.844 8 residues pruned to eliminate duplicates Z: 10 6.836 1.782 0.654 0.365 0.889 0.333 CA 1.006 10 residues pruned to eliminate duplicates Z: 10 4.209 1.796 0.255 0.210 0.778 0.222 CB 1.126 10 residues pruned to eliminate duplicates Z: 24 9.022 1.742 0.287 0.389 0.739 0.478 CB 1.277 24 residues pruned to eliminate duplicates Z: 11 8.291 1.582 0.301 0.757 0.900 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 11 9.943 1.472 0.521 0.745 1.000 0.500 CB 1.129 11 residues pruned to eliminate duplicates Z: 6 3.767 1.548 0.635 0.652 0.600 0.200 CA 0.962 6 residues pruned to eliminate duplicates Z: 12 7.043 1.496 0.334 0.669 0.909 0.455 CA 1.001 12 residues pruned to eliminate duplicates Z: 11 8.164 1.495 0.596 0.709 0.800 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 9 9.379 1.650 0.550 0.831 0.875 0.625 CA 1.114 10 residues pruned to eliminate duplicates Z: 11 9.057 1.540 0.573 0.822 0.800 0.400 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 7.194 1.542 0.538 0.815 0.800 0.600 CB 0.912 11 residues pruned to eliminate duplicates Z: 11 8.096 1.534 0.322 0.729 0.900 0.600 CA 1.141 10 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 11 B: 25 C: 38 D: 50 CC for partial structure against native data = 21.23 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.363, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.411, Connect. = 0.639 for dens.mod. cycle 2 = 0.300, Contrast = 0.458, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.437, Connect. = 0.668 for dens.mod. cycle 5 = 0.300, Contrast = 0.432, Connect. = 0.669 for dens.mod. cycle 6 = 0.300, Contrast = 0.430, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.429, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.428, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.428, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1925 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 256 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 18.773 2.004 0.423 0.409 0.931 0.552 CB 1.444 B: 32 16.318 2.009 0.332 0.376 0.839 0.548 CB 1.491 32 residues pruned to eliminate duplicates C: 7 6.083 1.859 0.244 0.832 0.667 0.667 CA 1.209 D: 10 8.368 1.956 0.031 0.731 0.889 0.444 CA 1.264 E: 38 16.390 1.946 0.347 0.390 0.838 0.514 CB 1.379 38 residues pruned to eliminate duplicates F: 26 16.561 1.990 0.349 0.369 1.000 0.640 CB 1.419 26 residues pruned to eliminate duplicates G: 6 3.248 1.803 -0.201 0.801 1.000 1.000 CB 0.775 H: 11 3.557 1.749 0.514 0.291 0.800 0.500 CB 0.671 I: 8 12.150 2.056 0.369 0.855 0.857 0.714 CA 1.405 8 residues pruned to eliminate duplicates J: 12 13.856 1.758 0.639 0.834 0.909 0.455 CB 1.196 10 residues pruned to eliminate duplicates K: 14 5.979 1.775 0.348 0.410 0.846 0.615 CB 0.901 10 residues pruned to eliminate duplicates L: 7 5.092 1.684 0.472 0.668 0.667 0.333 CB 1.078 7 residues pruned to eliminate duplicates M: 25 9.716 1.879 0.259 0.371 0.750 0.375 CB 1.284 24 residues pruned to eliminate duplicates 7 1.306 1.376 0.051 0.233 0.500 0.333 O 1.007 ? N: 9 16.131 2.039 0.735 0.899 0.875 0.875 CA 1.317 10 residues pruned to eliminate duplicates O: 12 10.200 1.998 0.560 0.535 0.727 0.545 CA 1.310 7 residues pruned to eliminate duplicates P: 21 9.915 1.750 0.320 0.441 0.900 0.700 CB 1.134 Q: 7 8.880 1.672 0.550 0.804 1.000 0.667 CB 1.073 7 residues pruned to eliminate duplicates R: 8 4.552 1.840 -0.005 0.506 1.000 0.571 CB 0.934 7 residues pruned to eliminate duplicates S: 7 4.881 1.631 0.490 0.724 0.833 0.667 CB 0.804 7 residues pruned to eliminate duplicates T: 10 4.605 1.409 0.371 0.511 0.778 0.556 C 1.010 U: 15 11.046 1.804 0.357 0.472 0.929 0.500 CB 1.336 15 residues pruned to eliminate duplicates V: 12 9.596 1.845 0.102 0.809 0.909 0.818 CA 1.196 12 residues pruned to eliminate duplicates W: 31 17.096 2.003 0.231 0.407 0.900 0.567 CB 1.551 31 residues pruned to eliminate duplicates X: 15 5.831 1.591 0.312 0.289 0.786 0.357 N 1.204 Y: 12 7.777 1.807 0.423 0.442 1.000 0.636 CB 0.968 13 residues pruned to eliminate duplicates Z: 7 9.299 1.742 0.322 0.846 1.000 0.667 CB 1.224 15 residues pruned to eliminate duplicates Z: 7 11.453 1.688 0.935 0.864 1.000 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 6 3.967 1.701 0.149 0.359 0.800 0.600 N 1.320 Z: 7 2.943 1.483 0.528 0.464 0.667 0.333 CA 0.825 7 residues pruned to eliminate duplicates Z: 8 7.046 1.651 0.332 0.866 1.000 0.571 CB 0.886 Z: 7 10.998 1.726 0.315 0.871 1.000 1.000 CB 1.443 7 residues pruned to eliminate duplicates Z: 37 18.489 1.971 0.356 0.412 0.861 0.472 CB 1.469 37 residues pruned to eliminate duplicates Z: 7 3.617 1.561 0.256 0.591 0.667 0.667 CB 1.035 Z: 7 2.952 1.598 0.387 0.660 0.833 0.667 CB 0.563 Z: 9 6.543 1.531 0.411 0.545 0.875 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 14 12.568 1.984 0.459 0.593 0.846 0.692 CB 1.301 14 residues pruned to eliminate duplicates Z: 15 8.115 1.838 0.343 0.487 0.714 0.429 CB 1.247 15 residues pruned to eliminate duplicates Z: 8 10.465 1.761 0.706 0.783 0.857 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 26 9.660 1.712 0.201 0.374 0.880 0.480 CB 1.221 26 residues pruned to eliminate duplicates Z: 6 2.693 1.769 -0.248 0.441 1.000 0.800 CB 0.963 6 residues pruned to eliminate duplicates Z: 7 3.189 1.823 -0.084 0.248 0.833 0.833 N 1.251 Z: 24 13.882 1.955 0.275 0.368 0.957 0.478 CB 1.400 24 residues pruned to eliminate duplicates Z: 7 5.309 1.820 0.052 0.761 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 6 9.309 1.801 0.601 0.845 0.800 0.600 N 1.342 6 residues pruned to eliminate duplicates Z: 17 11.740 1.729 0.500 0.487 0.875 0.625 N 1.310 45 residues pruned to eliminate duplicates Z: 12 11.393 1.696 0.701 0.572 0.909 0.818 CA 1.221 12 residues pruned to eliminate duplicates Z: 10 8.436 1.763 0.727 0.455 1.000 0.444 CA 0.968 7 residues pruned to eliminate duplicates Z: 7 6.970 1.900 0.257 0.664 0.833 0.667 CA 1.228 5 residues pruned to eliminate duplicates Z: 9 12.528 1.993 0.161 0.844 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 30 13.768 1.919 0.333 0.338 0.862 0.379 CB 1.383 30 residues pruned to eliminate duplicates Z: 6 6.161 1.707 0.808 0.528 0.800 0.600 N 1.086 Z: 17 14.438 1.926 0.271 0.463 1.000 0.625 CB 1.531 17 residues pruned to eliminate duplicates Z: 7 5.210 1.564 0.203 0.679 1.000 0.833 CA 0.960 5 residues pruned to eliminate duplicates Z: 9 3.610 1.897 -0.033 0.203 0.875 0.625 CB 1.131 9 residues pruned to eliminate duplicates Z: 19 7.954 1.771 0.222 0.522 0.833 0.333 CB 1.017 19 residues pruned to eliminate duplicates Z: 6 4.865 1.615 -0.106 0.813 1.000 0.800 CB 1.148 Z: 16 9.347 1.975 0.270 0.504 0.733 0.467 CB 1.306 16 residues pruned to eliminate duplicates Z: 16 9.430 1.780 0.360 0.512 0.733 0.267 CB 1.355 16 residues pruned to eliminate duplicates Z: 26 10.807 1.770 0.364 0.394 0.800 0.560 CB 1.252 23 residues pruned to eliminate duplicates Z: 13 4.428 1.514 0.406 0.289 0.833 0.417 CB 0.914 13 residues pruned to eliminate duplicates Z: 6 2.749 1.637 0.100 0.295 0.600 0.400 N 1.431 Z: 11 7.798 1.754 0.714 0.476 0.700 0.600 CA 1.201 11 residues pruned to eliminate duplicates Z: 7 3.707 1.718 0.016 0.803 0.833 0.500 CB 0.798 Z: 8 2.555 1.425 -0.092 0.200 0.857 0.429 C 1.244 Z: 30 17.688 1.862 0.383 0.462 0.931 0.724 CB 1.424 30 residues pruned to eliminate duplicates Z: 29 14.890 1.749 0.580 0.348 0.929 0.500 CB 1.293 26 residues pruned to eliminate duplicates Z: 23 13.177 1.837 0.430 0.428 0.909 0.682 CA 1.268 23 residues pruned to eliminate duplicates Z: 11 7.232 1.779 0.353 0.611 0.900 0.600 CA 0.950 11 residues pruned to eliminate duplicates 8 1.833 1.322 0.201 0.459 0.714 0.429 CB 0.637 ? Z: 13 5.512 1.545 0.494 0.331 0.750 0.417 CA 1.107 13 residues pruned to eliminate duplicates Z: 10 4.462 1.622 0.683 0.337 0.889 0.556 CA 0.733 Z: 10 10.174 1.635 0.575 0.774 0.889 0.778 CB 1.163 Z: 14 4.215 1.660 0.067 0.308 0.923 0.538 CB 0.885 14 residues pruned to eliminate duplicates Z: 21 12.346 1.989 0.334 0.361 0.850 0.600 CA 1.422 21 residues pruned to eliminate duplicates Z: 6 4.693 1.403 0.831 0.479 0.800 0.800 N 1.043 Z: 12 3.512 1.519 0.365 0.439 0.727 0.182 CB 0.748 Z: 9 5.667 1.644 0.700 0.375 1.000 0.750 CB 0.820 Z: 10 9.791 1.620 0.392 0.893 0.889 0.889 CA 1.169 10 residues pruned to eliminate duplicates Z: 6 3.758 1.496 0.328 0.472 0.800 0.600 N 1.088 Z: 7 3.902 1.721 0.239 0.317 0.833 0.333 CB 1.097 Z: 29 19.615 1.918 0.491 0.432 0.929 0.571 CA 1.497 29 residues pruned to eliminate duplicates Z: 13 4.609 1.629 0.223 0.295 0.833 0.250 CA 1.008 Z: 6 3.794 1.540 0.386 0.505 0.800 0.400 N 0.989 Z: 9 7.894 1.528 0.783 0.755 0.750 0.625 CA 1.089 9 residues pruned to eliminate duplicates Z: 7 2.156 1.257 0.472 0.281 0.833 0.667 N 0.731 Z: 10 5.930 1.489 0.566 0.396 0.889 0.222 CB 1.064 Z: 15 10.908 1.741 0.394 0.395 0.929 0.500 N 1.445 15 residues pruned to eliminate duplicates Z: 8 5.025 1.470 0.594 0.319 0.857 0.429 CA 1.155 6 residues pruned to eliminate duplicates Z: 25 14.120 1.918 0.277 0.417 0.917 0.500 CB 1.400 25 residues pruned to eliminate duplicates Z: 11 6.793 1.924 0.089 0.372 0.900 0.500 CA 1.307 11 residues pruned to eliminate duplicates Z: 8 2.947 1.440 0.752 0.195 0.571 0.286 N 1.112 8 residues pruned to eliminate duplicates Z: 10 6.240 1.668 0.471 0.447 0.889 0.556 CB 1.007 11 residues pruned to eliminate duplicates Z: 16 10.250 1.739 0.268 0.550 0.867 0.733 CA 1.318 16 residues pruned to eliminate duplicates Z: 7 9.239 1.744 1.325 0.332 1.000 0.500 CB 1.118 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.569 1.269 0.376 0.350 0.833 0.667 CB 0.848 Z: 11 11.208 2.053 0.221 0.608 1.000 0.600 CA 1.276 11 residues pruned to eliminate duplicates Z: 26 14.895 1.860 0.340 0.498 0.880 0.480 CB 1.361 26 residues pruned to eliminate duplicates Z: 26 14.600 1.903 0.268 0.532 0.920 0.680 CB 1.274 26 residues pruned to eliminate duplicates Z: 25 18.167 1.971 0.305 0.603 0.917 0.625 CA 1.426 25 residues pruned to eliminate duplicates Z: 11 10.731 1.983 0.168 0.838 0.900 0.700 CA 1.217 11 residues pruned to eliminate duplicates Z: 22 17.468 2.021 0.276 0.626 0.952 0.619 CB 1.378 22 residues pruned to eliminate duplicates Z: 24 16.493 1.985 0.337 0.594 0.870 0.522 CB 1.362 24 residues pruned to eliminate duplicates Z: 18 17.672 1.922 0.435 0.685 0.941 0.471 N 1.393 18 residues pruned to eliminate duplicates Z: 19 15.368 1.901 0.465 0.630 0.833 0.722 N 1.381 19 residues pruned to eliminate duplicates Z: 31 12.385 1.890 0.263 0.445 0.767 0.500 CA 1.308 31 residues pruned to eliminate duplicates Z: 25 17.096 1.938 0.382 0.579 0.917 0.500 CB 1.318 24 residues pruned to eliminate duplicates Z: 11 10.194 2.084 -0.058 0.744 0.900 0.600 CB 1.467 11 residues pruned to eliminate duplicates Z: 14 5.304 1.851 0.084 0.368 0.769 0.385 CB 1.098 14 residues pruned to eliminate duplicates Z: 7 4.934 1.988 0.045 0.424 1.000 0.000 CB 1.049 7 residues pruned to eliminate duplicates Z: 10 3.641 1.732 0.065 0.380 0.667 0.111 CB 1.121 10 residues pruned to eliminate duplicates Z: 11 6.247 1.688 0.221 0.438 0.800 0.300 N 1.277 11 residues pruned to eliminate duplicates Z: 10 3.199 1.702 -0.100 0.474 0.667 0.444 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 6.987 1.761 0.135 0.664 1.000 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 10 7.571 1.815 0.275 0.491 1.000 0.667 CB 1.100 Z: 8 7.789 1.915 0.410 0.641 0.857 0.286 CB 1.115 8 residues pruned to eliminate duplicates Z: 7 7.201 1.628 0.435 0.808 1.000 0.167 CA 0.961 7 residues pruned to eliminate duplicates Z: 11 3.525 1.826 0.264 0.391 0.600 0.200 CB 0.903 11 residues pruned to eliminate duplicates Z: 8 5.858 1.936 0.439 0.483 0.714 0.429 CB 1.132 8 residues pruned to eliminate duplicates Z: 12 5.758 1.696 0.647 0.398 0.727 0.364 CB 0.952 12 residues pruned to eliminate duplicates Z: 11 4.960 1.758 0.571 0.448 0.800 0.500 CB 0.749 11 residues pruned to eliminate duplicates Z: 16 9.086 1.834 0.484 0.565 0.733 0.400 CB 1.104 16 residues pruned to eliminate duplicates Z: 15 9.048 1.805 0.568 0.696 0.786 0.143 CB 0.909 15 residues pruned to eliminate duplicates Z: 32 16.007 1.928 0.362 0.428 0.839 0.387 CB 1.407 32 residues pruned to eliminate duplicates Z: 27 13.746 1.909 0.317 0.380 0.846 0.385 CB 1.440 27 residues pruned to eliminate duplicates Z: 29 17.758 1.975 0.423 0.421 0.893 0.607 CB 1.453 29 residues pruned to eliminate duplicates Z: 30 21.555 2.003 0.503 0.494 0.897 0.621 CB 1.493 36 residues pruned to eliminate duplicates Z: 10 6.301 1.593 0.401 0.503 0.889 0.556 CB 1.056 10 residues pruned to eliminate duplicates Z: 36 16.489 1.944 0.468 0.382 0.829 0.457 CB 1.337 36 residues pruned to eliminate duplicates Z: 15 11.376 2.008 0.471 0.510 0.786 0.643 CB 1.297 15 residues pruned to eliminate duplicates Z: 32 18.380 1.978 0.519 0.403 0.903 0.613 CB 1.347 32 residues pruned to eliminate duplicates Z: 33 17.874 1.955 0.474 0.380 0.875 0.500 CB 1.424 33 residues pruned to eliminate duplicates Z: 9 11.616 1.968 0.627 0.546 1.000 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 26 10.860 1.869 0.441 0.433 0.760 0.440 CB 1.137 26 residues pruned to eliminate duplicates Z: 30 18.536 2.006 0.463 0.435 0.862 0.552 CB 1.456 30 residues pruned to eliminate duplicates Z: 30 17.522 2.024 0.349 0.421 0.862 0.517 CB 1.502 30 residues pruned to eliminate duplicates Z: 25 19.564 2.071 0.406 0.442 1.000 0.625 CB 1.455 25 residues pruned to eliminate duplicates Z: 32 18.047 1.999 0.455 0.376 0.871 0.516 CB 1.459 32 residues pruned to eliminate duplicates Z: 25 16.046 2.050 0.355 0.368 0.875 0.667 CB 1.552 25 residues pruned to eliminate duplicates Z: 34 16.925 1.902 0.437 0.336 0.909 0.515 CA 1.418 34 residues pruned to eliminate duplicates Z: 23 16.058 2.012 0.397 0.434 0.864 0.545 CB 1.509 23 residues pruned to eliminate duplicates Z: 32 19.511 1.934 0.408 0.425 0.968 0.516 CB 1.438 32 residues pruned to eliminate duplicates Z: 27 20.144 1.965 0.588 0.414 0.962 0.654 CB 1.441 27 residues pruned to eliminate duplicates Z: 31 19.072 2.015 0.336 0.415 0.933 0.500 CB 1.515 31 residues pruned to eliminate duplicates Z: 25 19.072 2.028 0.562 0.386 1.000 0.667 CB 1.387 25 residues pruned to eliminate duplicates Z: 25 16.859 2.034 0.449 0.393 0.917 0.667 CB 1.426 25 residues pruned to eliminate duplicates Z: 29 19.830 2.032 0.553 0.406 0.857 0.643 CB 1.529 29 residues pruned to eliminate duplicates Z: 38 18.642 1.918 0.464 0.438 0.892 0.459 CB 1.305 38 residues pruned to eliminate duplicates Z: 31 15.577 1.953 0.371 0.332 0.867 0.567 CB 1.473 31 residues pruned to eliminate duplicates Z: 35 17.584 1.962 0.334 0.415 0.882 0.559 CB 1.428 35 residues pruned to eliminate duplicates Z: 25 18.069 2.050 0.398 0.429 0.958 0.583 CB 1.446 25 residues pruned to eliminate duplicates Z: 7 5.332 1.754 0.430 0.321 1.000 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 8 6.192 1.748 0.511 0.387 0.857 0.571 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 4.129 1.650 0.415 0.410 0.800 0.400 CA 1.087 6 residues pruned to eliminate duplicates Z: 10 7.272 1.846 0.498 0.382 0.889 0.444 CB 1.118 10 residues pruned to eliminate duplicates Z: 18 7.047 1.704 0.582 0.391 0.941 0.471 CB 0.755 18 residues pruned to eliminate duplicates Z: 12 8.577 1.855 0.441 0.408 0.909 0.636 CB 1.172 12 residues pruned to eliminate duplicates Z: 7 4.821 1.314 0.451 0.408 1.000 0.333 O 1.136 7 residues pruned to eliminate duplicates Z: 22 11.210 1.781 0.341 0.348 0.857 0.571 CB 1.410 22 residues pruned to eliminate duplicates Z: 29 12.550 1.810 0.236 0.331 0.964 0.607 CA 1.323 29 residues pruned to eliminate duplicates Z: 10 9.678 1.849 0.342 0.553 0.889 0.667 CA 1.389 10 residues pruned to eliminate duplicates Z: 15 10.847 1.778 0.385 0.447 0.857 0.500 CA 1.450 15 residues pruned to eliminate duplicates Z: 19 11.466 1.811 0.219 0.434 0.944 0.722 CB 1.388 19 residues pruned to eliminate duplicates Z: 16 7.766 1.707 0.254 0.465 0.800 0.667 CB 1.213 16 residues pruned to eliminate duplicates Z: 19 10.677 1.768 0.227 0.415 0.889 0.722 CB 1.426 19 residues pruned to eliminate duplicates Z: 10 6.959 1.851 0.373 0.557 0.778 0.778 CA 1.110 10 residues pruned to eliminate duplicates Z: 17 12.580 1.815 0.396 0.483 0.938 0.750 CB 1.347 17 residues pruned to eliminate duplicates Z: 17 10.663 1.780 0.462 0.413 0.750 0.562 N 1.496 17 residues pruned to eliminate duplicates Z: 30 15.242 1.812 0.597 0.421 0.897 0.586 CB 1.185 30 residues pruned to eliminate duplicates Z: 18 8.606 1.810 0.152 0.328 0.824 0.529 CB 1.467 18 residues pruned to eliminate duplicates Z: 10 4.444 1.565 0.443 0.221 0.778 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 24 13.257 1.858 0.440 0.362 0.913 0.522 CA 1.313 24 residues pruned to eliminate duplicates Z: 17 9.938 1.736 0.704 0.274 0.812 0.438 CB 1.336 17 residues pruned to eliminate duplicates Z: 20 15.484 1.889 0.441 0.541 0.895 0.737 CA 1.401 20 residues pruned to eliminate duplicates Z: 22 7.866 1.642 0.504 0.253 0.762 0.429 CA 1.212 23 residues pruned to eliminate duplicates Z: 11 6.241 1.668 0.378 0.611 0.800 0.600 CB 0.966 11 residues pruned to eliminate duplicates Z: 10 4.359 1.626 0.387 0.194 0.778 0.444 CA 1.193 10 residues pruned to eliminate duplicates Z: 14 5.550 1.418 0.298 0.494 0.846 0.462 CB 0.995 14 residues pruned to eliminate duplicates Z: 12 6.844 1.534 0.501 0.636 0.818 0.364 CB 0.964 12 residues pruned to eliminate duplicates Z: 11 9.653 1.603 0.557 0.668 0.900 0.600 CA 1.164 11 residues pruned to eliminate duplicates Z: 12 7.661 1.524 0.602 0.615 0.818 0.364 CA 1.036 12 residues pruned to eliminate duplicates Z: 9 9.567 1.605 0.487 0.802 1.000 0.375 N 1.089 9 residues pruned to eliminate duplicates Z: 11 8.332 1.635 0.449 0.716 0.900 0.500 CB 1.016 11 residues pruned to eliminate duplicates Z: 12 7.777 1.499 0.619 0.619 0.818 0.455 CA 1.056 12 residues pruned to eliminate duplicates Z: 8 4.535 1.475 0.607 0.251 0.857 0.571 N 1.122 7 residues pruned to eliminate duplicates Z: 11 9.388 1.599 0.430 0.766 0.900 0.500 CB 1.139 11 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 9 B: 25 C: 38 D: 51 CC for partial structure against native data = 20.14 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.360, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.391, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.444, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.433, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.427, Connect. = 0.667 for dens.mod. cycle 5 = 0.300, Contrast = 0.422, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.421, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.420, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.421, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.421, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1927 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.111 1.828 0.418 0.390 0.778 0.444 CB 1.321 B: 6 5.251 1.830 0.609 0.435 0.800 0.800 CA 1.066 C: 31 19.362 1.967 0.339 0.431 0.967 0.700 CB 1.492 10 residues pruned to eliminate duplicates D: 7 8.419 2.029 0.315 0.757 1.000 0.333 CB 1.025 E: 9 3.072 1.643 0.167 0.655 0.750 0.625 CB 0.654 F: 15 12.147 1.752 0.392 0.640 0.929 0.714 CA 1.257 G: 12 8.589 1.845 0.449 0.356 0.818 0.545 CB 1.384 6 residues pruned to eliminate duplicates H: 6 3.278 1.707 -0.208 0.699 1.000 0.800 CB 0.904 5 residues pruned to eliminate duplicates I: 18 10.442 1.800 0.333 0.465 0.882 0.353 CB 1.240 18 residues pruned to eliminate duplicates J: 11 13.046 1.909 0.339 0.819 0.900 0.600 CA 1.360 K: 38 16.545 1.898 0.408 0.368 0.811 0.568 CB 1.446 40 residues pruned to eliminate duplicates L: 24 15.989 1.949 0.392 0.544 0.870 0.565 CB 1.354 25 residues pruned to eliminate duplicates M: 6 8.170 1.865 0.337 0.840 0.800 0.600 CB 1.366 6 residues pruned to eliminate duplicates N: 7 6.942 1.610 0.495 0.583 1.000 0.667 CA 1.088 O: 7 2.106 1.512 -0.300 0.483 0.833 0.333 CB 0.991 7 residues pruned to eliminate duplicates P: 6 7.654 1.564 0.647 0.680 1.000 0.400 CB 1.127 6 residues pruned to eliminate duplicates Q: 30 19.513 2.007 0.427 0.466 0.897 0.552 CB 1.461 30 residues pruned to eliminate duplicates R: 15 7.039 1.385 0.718 0.287 1.000 0.714 CA 1.005 15 residues pruned to eliminate duplicates S: 11 15.076 1.899 0.527 0.823 1.000 0.600 CA 1.242 11 residues pruned to eliminate duplicates T: 10 10.234 1.890 0.290 0.784 1.000 0.778 CA 1.090 10 residues pruned to eliminate duplicates U: 7 7.026 1.911 0.887 0.390 0.667 0.667 N 1.340 V: 8 4.049 1.724 -0.025 0.303 0.857 0.571 CB 1.323 7 residues pruned to eliminate duplicates W: 7 3.019 1.497 0.531 0.462 0.667 0.500 CB 0.838 X: 11 5.137 1.740 0.180 0.327 0.700 0.300 CA 1.366 11 residues pruned to eliminate duplicates Y: 9 16.110 2.042 0.516 0.851 1.000 0.750 CA 1.362 9 residues pruned to eliminate duplicates Z: 27 12.064 1.802 0.430 0.355 0.846 0.615 CB 1.269 12 residues pruned to eliminate duplicates Z: 9 4.181 1.774 -0.031 0.471 0.875 0.625 CA 1.012 9 residues pruned to eliminate duplicates Z: 11 10.670 1.799 0.912 0.519 0.800 0.500 CA 1.203 Z: 11 11.712 1.904 0.097 0.822 1.000 0.900 CA 1.342 11 residues pruned to eliminate duplicates Z: 7 7.198 1.862 0.475 0.808 0.833 0.667 N 0.981 7 residues pruned to eliminate duplicates Z: 7 7.058 1.838 0.168 0.837 1.000 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 19 9.661 1.849 0.248 0.418 0.833 0.500 CB 1.289 19 residues pruned to eliminate duplicates Z: 6 3.178 1.792 0.065 0.334 0.800 0.200 CA 1.116 6 residues pruned to eliminate duplicates Z: 11 8.392 1.840 0.341 0.519 0.900 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 19 17.957 2.037 0.481 0.454 0.944 0.667 CA 1.556 19 residues pruned to eliminate duplicates Z: 9 4.607 1.531 0.089 0.611 0.875 0.500 CB 1.006 Z: 10 15.426 1.974 0.338 0.803 1.000 0.667 CB 1.494 11 residues pruned to eliminate duplicates Z: 40 20.048 1.961 0.443 0.447 0.872 0.513 CB 1.374 35 residues pruned to eliminate duplicates Z: 11 9.587 1.967 0.221 0.597 1.000 0.700 CB 1.150 11 residues pruned to eliminate duplicates Z: 17 10.037 1.909 0.246 0.335 0.875 0.438 CB 1.445 17 residues pruned to eliminate duplicates Z: 19 7.457 1.674 0.535 0.330 0.889 0.389 CB 0.927 16 residues pruned to eliminate duplicates Z: 6 3.729 1.727 0.148 0.678 0.800 0.600 CB 0.892 7 residues pruned to eliminate duplicates Z: 8 7.716 1.716 0.139 0.872 1.000 1.000 CA 1.088 10 residues pruned to eliminate duplicates 7 1.985 1.491 0.444 0.296 0.667 0.333 CB 0.709 ? Z: 11 14.617 1.855 0.713 0.605 1.000 0.600 CA 1.315 11 residues pruned to eliminate duplicates Z: 11 11.171 1.710 0.542 0.769 0.800 0.800 N 1.320 Z: 6 5.854 1.823 -0.183 0.676 1.000 0.800 N 1.493 Z: 7 4.377 1.653 -0.090 0.542 1.000 0.667 CB 1.140 6 1.924 1.487 0.738 0.306 0.800 0.400 CB 0.516 ? Z: 10 2.732 1.610 0.207 0.201 0.556 0.333 CB 1.202 8 residues pruned to eliminate duplicates Z: 10 6.192 1.525 0.217 0.542 0.889 0.778 CB 1.201 Z: 7 2.060 1.434 0.716 0.318 1.000 0.667 CB 0.418 6 1.728 1.487 0.014 0.539 0.800 0.200 CA 0.617 ? Z: 8 3.605 1.740 -0.105 0.444 0.857 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 8 2.513 1.576 0.309 0.332 0.571 0.571 CB 0.968 Z: 9 6.288 1.669 0.394 0.502 1.000 0.875 CB 0.954 9 residues pruned to eliminate duplicates Z: 13 5.451 1.763 0.074 0.311 0.833 0.333 CA 1.230 13 residues pruned to eliminate duplicates Z: 7 3.924 1.500 0.235 0.680 0.833 0.667 C 0.880 Z: 6 9.239 1.813 0.508 0.806 1.000 0.800 CB 1.157 6 residues pruned to eliminate duplicates Z: 7 2.756 1.365 0.852 0.247 0.667 0.500 N 0.894 Z: 11 9.497 1.947 0.212 0.567 0.900 0.500 CA 1.325 11 residues pruned to eliminate duplicates Z: 6 2.210 1.427 0.705 0.298 0.800 0.400 C 0.636 Z: 27 12.299 1.923 0.453 0.404 0.769 0.385 CB 1.242 27 residues pruned to eliminate duplicates Z: 6 5.827 1.809 -0.114 0.778 1.000 1.000 CB 1.273 Z: 21 14.019 1.823 0.355 0.490 0.950 0.650 CA 1.349 17 residues pruned to eliminate duplicates Z: 8 10.066 1.671 1.315 0.635 0.857 0.571 CB 1.011 8 residues pruned to eliminate duplicates Z: 9 6.961 1.219 0.812 0.847 0.875 0.750 CA 0.946 9 residues pruned to eliminate duplicates Z: 19 12.290 1.908 0.271 0.367 1.000 0.667 CA 1.378 19 residues pruned to eliminate duplicates Z: 6 2.746 1.731 -0.040 0.406 0.800 0.400 CB 1.020 Z: 11 12.944 1.965 0.339 0.841 1.000 0.700 CA 1.160 11 residues pruned to eliminate duplicates Z: 10 4.284 1.594 0.371 0.307 0.778 0.333 N 1.042 Z: 10 7.576 2.051 0.324 0.350 0.889 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 13 4.801 1.437 0.061 0.413 0.833 0.500 CA 1.195 Z: 6 3.237 1.171 0.378 0.601 1.000 0.600 C 0.815 8 1.636 1.187 0.464 0.310 0.571 0.286 C 0.769 ? Z: 16 6.373 1.748 0.217 0.375 0.867 0.533 CB 1.020 16 residues pruned to eliminate duplicates Z: 10 4.185 1.365 0.581 0.320 0.889 0.333 N 0.887 Z: 9 6.593 1.737 0.375 0.396 0.875 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 3.166 1.408 0.716 0.105 0.800 0.400 O 1.212 Z: 7 6.771 1.761 0.330 0.500 0.833 0.667 CB 1.416 7 residues pruned to eliminate duplicates 6 1.700 1.090 0.685 0.299 0.800 0.600 CB 0.647 ? Z: 6 3.465 1.523 -0.042 0.705 1.000 0.400 CA 0.881 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 6.555 1.733 0.575 0.370 0.800 0.400 CB 1.091 11 residues pruned to eliminate duplicates Z: 10 9.909 1.891 0.540 0.500 0.889 0.444 CA 1.276 10 residues pruned to eliminate duplicates Z: 10 7.626 1.830 0.880 0.371 0.778 0.333 CA 1.090 10 residues pruned to eliminate duplicates Z: 7 7.635 1.877 0.726 0.385 0.833 0.500 CA 1.305 11 residues pruned to eliminate duplicates Z: 8 5.326 1.505 0.968 0.435 0.714 0.571 CA 1.017 8 residues pruned to eliminate duplicates Z: 11 10.424 1.986 0.606 0.419 0.900 0.300 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 12.230 2.034 0.282 0.668 0.909 0.545 CB 1.332 22 residues pruned to eliminate duplicates Z: 11 12.498 1.965 0.471 0.639 1.000 0.500 CA 1.201 11 residues pruned to eliminate duplicates Z: 12 16.281 2.039 0.489 0.581 1.000 0.545 CB 1.495 12 residues pruned to eliminate duplicates Z: 13 13.004 2.000 0.435 0.561 1.000 0.750 CB 1.232 13 residues pruned to eliminate duplicates Z: 18 15.244 1.883 0.286 0.605 1.000 0.647 CB 1.381 18 residues pruned to eliminate duplicates Z: 17 15.189 1.947 0.252 0.614 0.938 0.562 CA 1.491 17 residues pruned to eliminate duplicates Z: 17 18.168 1.964 0.332 0.686 1.000 0.625 CB 1.464 17 residues pruned to eliminate duplicates Z: 19 15.676 1.891 0.312 0.636 0.944 0.556 CB 1.388 19 residues pruned to eliminate duplicates Z: 23 15.857 1.913 0.394 0.584 0.955 0.545 CB 1.225 23 residues pruned to eliminate duplicates Z: 23 17.903 2.011 0.244 0.621 0.955 0.682 CB 1.426 22 residues pruned to eliminate duplicates Z: 12 10.176 1.942 0.442 0.739 0.727 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 25 17.510 1.908 0.509 0.608 0.917 0.583 CB 1.222 24 residues pruned to eliminate duplicates Z: 8 6.009 1.901 0.333 0.543 0.857 0.286 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 9.370 1.695 0.614 0.753 1.000 0.333 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 8.505 1.876 0.446 0.580 0.889 0.444 CB 1.088 11 residues pruned to eliminate duplicates Z: 8 8.600 1.925 0.537 0.769 0.714 0.571 CB 1.212 8 residues pruned to eliminate duplicates Z: 23 9.743 1.826 0.337 0.320 0.909 0.500 CB 1.141 23 residues pruned to eliminate duplicates Z: 13 7.506 1.696 0.443 0.432 0.833 0.583 CB 1.140 9 residues pruned to eliminate duplicates Z: 13 10.158 1.885 0.641 0.646 0.750 0.250 CB 1.103 13 residues pruned to eliminate duplicates Z: 25 13.684 1.984 0.385 0.574 0.833 0.458 CB 1.135 25 residues pruned to eliminate duplicates Z: 18 12.782 1.999 0.499 0.421 0.824 0.471 CB 1.364 18 residues pruned to eliminate duplicates Z: 27 10.539 1.799 0.377 0.405 0.808 0.500 CB 1.142 27 residues pruned to eliminate duplicates Z: 20 9.296 1.871 0.249 0.353 0.789 0.526 CB 1.355 20 residues pruned to eliminate duplicates Z: 21 6.951 1.789 -0.018 0.314 0.850 0.350 CB 1.278 21 residues pruned to eliminate duplicates Z: 24 12.460 1.896 0.305 0.354 0.913 0.435 CA 1.347 24 residues pruned to eliminate duplicates Z: 23 15.807 2.002 0.313 0.407 0.955 0.364 CB 1.480 23 residues pruned to eliminate duplicates Z: 18 11.608 1.915 0.155 0.445 0.941 0.235 CB 1.431 18 residues pruned to eliminate duplicates Z: 25 9.237 1.811 0.132 0.274 0.917 0.542 CB 1.297 25 residues pruned to eliminate duplicates Z: 15 10.114 2.011 0.140 0.535 0.857 0.429 CB 1.329 15 residues pruned to eliminate duplicates Z: 29 18.299 1.977 0.503 0.378 0.857 0.357 CB 1.547 29 residues pruned to eliminate duplicates Z: 40 18.419 1.894 0.515 0.454 0.897 0.538 CB 1.200 40 residues pruned to eliminate duplicates Z: 20 9.928 1.865 0.300 0.437 0.789 0.474 CB 1.269 20 residues pruned to eliminate duplicates Z: 30 20.179 2.017 0.376 0.448 1.000 0.621 CB 1.425 30 residues pruned to eliminate duplicates Z: 36 17.480 2.003 0.395 0.359 0.857 0.543 CB 1.435 36 residues pruned to eliminate duplicates Z: 27 14.905 1.951 0.512 0.308 0.885 0.538 CA 1.386 27 residues pruned to eliminate duplicates Z: 38 21.623 2.028 0.381 0.430 0.919 0.541 CB 1.485 42 residues pruned to eliminate duplicates Z: 6 3.409 1.529 0.315 0.469 1.000 0.200 CA 0.783 6 residues pruned to eliminate duplicates Z: 31 17.444 1.981 0.367 0.391 0.933 0.467 CB 1.415 31 residues pruned to eliminate duplicates Z: 25 18.919 2.038 0.553 0.392 0.958 0.625 CB 1.427 25 residues pruned to eliminate duplicates Z: 37 18.389 1.930 0.315 0.431 0.917 0.639 CB 1.415 37 residues pruned to eliminate duplicates Z: 8 4.453 1.567 0.129 0.395 0.857 0.571 CA 1.240 8 residues pruned to eliminate duplicates Z: 32 17.163 1.981 0.388 0.359 0.903 0.516 CB 1.445 32 residues pruned to eliminate duplicates Z: 26 19.200 2.045 0.484 0.407 0.920 0.600 CA 1.517 26 residues pruned to eliminate duplicates Z: 6 3.869 1.745 0.290 0.405 1.000 0.600 CB 0.849 6 residues pruned to eliminate duplicates Z: 9 3.887 1.825 0.354 0.263 0.625 0.500 CA 1.166 9 residues pruned to eliminate duplicates Z: 12 5.168 1.844 0.473 0.251 0.818 0.545 CB 0.934 12 residues pruned to eliminate duplicates Z: 12 5.544 1.715 0.456 0.319 0.818 0.455 CB 0.999 12 residues pruned to eliminate duplicates Z: 25 13.952 1.838 0.607 0.373 0.875 0.542 CB 1.262 25 residues pruned to eliminate duplicates Z: 27 12.890 1.783 0.565 0.349 0.846 0.538 CA 1.262 28 residues pruned to eliminate duplicates Z: 7 4.077 1.238 0.945 0.376 0.833 0.500 C 0.947 7 residues pruned to eliminate duplicates Z: 34 13.394 1.792 0.537 0.339 0.818 0.576 CA 1.233 34 residues pruned to eliminate duplicates Z: 19 10.885 1.729 0.243 0.484 0.944 0.556 CA 1.285 19 residues pruned to eliminate duplicates Z: 16 9.553 1.781 0.513 0.470 0.867 0.467 CA 1.089 16 residues pruned to eliminate duplicates Z: 23 14.562 1.876 0.501 0.410 0.909 0.545 CA 1.332 23 residues pruned to eliminate duplicates Z: 14 4.947 1.579 0.328 0.399 0.846 0.462 CA 0.860 14 residues pruned to eliminate duplicates Z: 27 15.535 1.798 0.731 0.315 0.962 0.462 CB 1.249 26 residues pruned to eliminate duplicates Z: 6 3.321 1.626 0.089 0.345 1.000 0.600 CA 0.992 6 residues pruned to eliminate duplicates Z: 18 10.690 1.690 0.562 0.359 0.882 0.353 N 1.295 18 residues pruned to eliminate duplicates Z: 16 9.165 1.784 0.331 0.302 0.933 0.667 N 1.333 16 residues pruned to eliminate duplicates Z: 16 7.094 1.718 0.071 0.392 0.933 0.600 N 1.196 16 residues pruned to eliminate duplicates Z: 16 10.762 1.685 0.508 0.455 1.000 0.667 CA 1.146 16 residues pruned to eliminate duplicates Z: 9 4.767 1.704 0.150 0.352 0.750 0.625 CA 1.346 9 residues pruned to eliminate duplicates Z: 17 9.083 1.725 0.210 0.514 1.000 0.875 CA 1.073 17 residues pruned to eliminate duplicates Z: 28 12.232 1.783 0.448 0.347 0.926 0.444 CA 1.163 28 residues pruned to eliminate duplicates Z: 7 3.021 1.733 0.115 0.258 1.000 0.167 CA 0.842 7 residues pruned to eliminate duplicates Z: 8 3.944 1.813 0.479 0.310 0.857 0.286 CA 0.801 8 residues pruned to eliminate duplicates Z: 12 4.549 1.707 0.322 0.259 0.818 0.364 CB 0.978 13 residues pruned to eliminate duplicates Z: 11 5.782 1.497 0.363 0.555 0.800 0.600 CA 1.062 11 residues pruned to eliminate duplicates Z: 6 2.559 1.603 0.366 0.186 0.600 0.400 CA 1.271 6 residues pruned to eliminate duplicates Z: 7 2.761 1.551 0.714 0.260 0.500 0.333 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 2.433 1.576 0.258 0.240 0.667 0.333 CB 1.016 7 residues pruned to eliminate duplicates Z: 12 8.370 1.587 0.553 0.517 1.000 0.727 CB 1.007 12 residues pruned to eliminate duplicates Z: 11 12.716 1.739 0.686 0.680 0.900 0.600 CB 1.291 11 residues pruned to eliminate duplicates Z: 10 9.444 1.690 0.548 0.750 0.778 0.667 CA 1.238 10 residues pruned to eliminate duplicates Z: 9 11.284 1.778 0.616 0.663 1.000 0.875 CB 1.194 9 residues pruned to eliminate duplicates Z: 12 8.476 1.660 0.389 0.756 0.818 0.727 CB 1.078 12 residues pruned to eliminate duplicates Z: 12 9.566 1.621 0.462 0.665 0.909 0.727 CB 1.149 12 residues pruned to eliminate duplicates Z: 6 2.242 1.618 0.006 0.380 0.800 0.600 CB 0.875 6 residues pruned to eliminate duplicates Z: 6 4.609 1.687 0.470 0.429 0.800 0.800 N 1.119 6 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 9 B: 24 C: 38 D: 52 CC for partial structure against native data = 19.45 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.356, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.387, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.441, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.430, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.425, Connect. = 0.667 for dens.mod. cycle 5 = 0.300, Contrast = 0.421, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.420, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.420, Connect. = 0.670 for dens.mod. cycle 8 = 0.300, Contrast = 0.420, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.420, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1965 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.240 1.974 0.594 0.510 0.714 0.714 CB 0.872 B: 27 16.833 1.963 0.412 0.395 0.962 0.577 CB 1.385 8 residues pruned to eliminate duplicates C: 23 10.947 1.707 0.194 0.420 0.909 0.545 CB 1.370 18 residues pruned to eliminate duplicates D: 7 8.298 2.118 0.406 0.759 0.833 0.500 CB 1.085 E: 6 4.634 1.919 -0.094 0.632 0.800 0.600 CB 1.316 F: 10 9.109 1.987 0.377 0.543 0.778 0.556 CA 1.369 10 residues pruned to eliminate duplicates G: 6 7.621 1.946 0.244 0.759 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates H: 9 5.011 1.595 0.244 0.460 0.875 0.625 CB 1.063 4 residues pruned to eliminate duplicates I: 8 8.400 1.839 0.098 0.765 1.000 0.571 CA 1.244 J: 6 5.356 1.823 -0.056 0.776 1.000 1.000 CB 1.090 6 residues pruned to eliminate duplicates K: 19 13.092 1.780 0.688 0.474 0.833 0.611 CA 1.265 L: 15 3.997 1.621 0.211 0.226 0.857 0.571 CB 0.874 5 residues pruned to eliminate duplicates M: 30 15.273 1.984 0.253 0.366 0.897 0.552 CB 1.470 32 residues pruned to eliminate duplicates N: 33 16.640 1.898 0.430 0.384 0.906 0.500 CB 1.353 31 residues pruned to eliminate duplicates O: 11 7.409 1.807 0.419 0.352 0.900 0.500 CB 1.192 P: 17 6.616 1.703 0.497 0.192 0.812 0.438 CB 1.154 17 residues pruned to eliminate duplicates Q: 7 3.751 1.746 0.261 0.374 0.833 0.667 CB 0.955 7 residues pruned to eliminate duplicates R: 12 11.121 1.876 0.504 0.630 0.818 0.545 CA 1.285 6 residues pruned to eliminate duplicates S: 12 6.237 1.808 0.315 0.398 0.727 0.455 CA 1.211 12 residues pruned to eliminate duplicates T: 22 11.550 1.837 0.300 0.404 0.810 0.524 CA 1.442 22 residues pruned to eliminate duplicates U: 7 5.308 1.580 0.536 0.630 0.667 0.667 N 1.186 8 residues pruned to eliminate duplicates V: 32 16.433 1.922 0.336 0.451 0.903 0.645 CB 1.338 32 residues pruned to eliminate duplicates W: 11 10.798 1.880 0.195 0.794 0.900 0.500 CA 1.305 8 residues pruned to eliminate duplicates X: 7 7.049 1.856 0.156 0.861 1.000 0.667 CB 0.985 7 residues pruned to eliminate duplicates Y: 12 7.784 1.926 0.295 0.541 0.909 0.545 CB 0.994 12 residues pruned to eliminate duplicates Z: 12 11.464 1.895 0.540 0.628 0.818 0.636 N 1.284 13 residues pruned to eliminate duplicates Z: 10 11.024 1.679 0.622 0.831 0.889 0.667 N 1.141 Z: 12 7.796 1.798 0.500 0.406 0.909 0.545 CA 1.058 Z: 7 6.967 1.783 0.847 0.523 0.833 0.500 CA 1.013 7 residues pruned to eliminate duplicates Z: 8 4.199 1.436 0.367 0.480 1.000 0.714 N 0.824 8 residues pruned to eliminate duplicates Z: 10 5.079 1.744 0.083 0.590 0.778 0.778 CA 1.058 10 residues pruned to eliminate duplicates Z: 6 4.203 1.787 0.174 0.332 1.000 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 14 10.361 1.655 0.591 0.509 0.846 0.615 CA 1.278 14 residues pruned to eliminate duplicates Z: 15 6.582 1.603 0.201 0.392 0.857 0.643 CB 1.194 15 residues pruned to eliminate duplicates Z: 7 2.864 1.635 0.076 0.410 0.833 0.667 CB 0.876 Z: 11 9.691 1.862 0.167 0.808 0.900 0.900 CA 1.198 11 residues pruned to eliminate duplicates Z: 8 5.078 1.674 0.552 0.441 0.714 0.571 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 6.030 1.592 0.654 0.793 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 11 13.745 1.983 0.411 0.693 1.000 0.600 CA 1.302 11 residues pruned to eliminate duplicates Z: 9 9.164 1.818 0.546 0.647 0.875 0.750 N 1.148 9 residues pruned to eliminate duplicates Z: 6 7.951 1.874 0.376 0.831 0.800 0.600 CA 1.296 5 residues pruned to eliminate duplicates Z: 8 5.995 1.514 0.859 0.826 0.857 0.571 CB 0.708 8 residues pruned to eliminate duplicates Z: 12 5.554 1.452 0.355 0.471 0.909 0.545 CB 0.964 12 residues pruned to eliminate duplicates Z: 10 5.086 1.792 0.257 0.520 0.778 0.556 CA 0.948 10 residues pruned to eliminate duplicates Z: 6 4.419 1.643 -0.125 0.604 1.000 1.000 CB 1.245 Z: 11 10.706 1.914 0.247 0.781 0.900 0.600 CA 1.230 11 residues pruned to eliminate duplicates Z: 13 7.557 1.418 0.310 0.777 1.000 0.500 CA 0.920 12 residues pruned to eliminate duplicates Z: 10 3.560 1.528 0.651 0.240 0.889 0.556 CB 0.715 Z: 17 11.728 1.848 0.328 0.554 0.875 0.812 CA 1.296 17 residues pruned to eliminate duplicates Z: 9 5.134 1.574 0.422 0.489 0.750 0.750 CA 1.093 Z: 17 6.399 1.647 0.359 0.296 0.875 0.312 CA 1.027 14 residues pruned to eliminate duplicates Z: 9 4.355 1.949 -0.078 0.353 0.750 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 3.518 1.291 0.005 0.832 1.000 0.800 CB 0.910 Z: 6 12.963 1.750 0.818 0.825 1.000 0.400 N 1.375 7 residues pruned to eliminate duplicates Z: 6 3.709 1.374 0.478 0.502 0.800 0.600 CB 1.020 Z: 7 5.259 1.485 0.160 0.777 0.833 0.500 O 1.171 7 residues pruned to eliminate duplicates Z: 14 9.808 1.519 0.593 0.463 0.923 0.615 CA 1.265 14 residues pruned to eliminate duplicates Z: 6 3.962 1.519 0.297 0.425 1.000 0.600 CB 0.973 Z: 8 3.367 1.418 0.412 0.372 0.714 0.429 CB 1.021 Z: 13 6.853 1.762 0.542 0.344 0.833 0.500 CB 1.035 13 residues pruned to eliminate duplicates Z: 12 6.314 1.452 0.385 0.597 1.000 0.818 N 0.863 Z: 11 13.997 1.894 0.598 0.818 1.000 0.600 CA 1.110 11 residues pruned to eliminate duplicates Z: 7 3.647 1.533 0.362 0.560 0.833 0.667 CB 0.807 6 residues pruned to eliminate duplicates Z: 8 4.700 1.674 0.562 0.534 1.000 0.857 CB 0.657 8 residues pruned to eliminate duplicates Z: 13 7.734 1.421 0.545 0.704 0.833 0.667 CA 1.013 13 residues pruned to eliminate duplicates Z: 10 8.903 1.684 0.334 0.756 0.889 0.778 CB 1.183 10 residues pruned to eliminate duplicates Z: 7 3.105 1.215 0.225 0.399 1.000 0.667 C 0.947 Z: 9 12.314 1.752 1.124 0.529 1.000 0.500 CA 1.136 8 residues pruned to eliminate duplicates 6 1.620 1.071 0.713 0.300 0.600 0.600 CA 0.822 ? Z: 11 2.850 1.498 0.061 0.292 0.800 0.600 N 0.895 11 residues pruned to eliminate duplicates Z: 6 4.246 1.763 0.726 0.455 0.800 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 8 2.369 1.307 0.167 0.218 0.857 0.286 CA 0.953 Z: 16 9.122 1.650 0.509 0.413 0.867 0.533 CB 1.196 16 residues pruned to eliminate duplicates Z: 9 4.478 1.697 0.146 0.513 0.750 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 3.909 1.399 0.697 0.340 0.625 0.500 CB 1.109 Z: 11 6.520 1.880 0.111 0.313 0.900 0.500 CA 1.349 11 residues pruned to eliminate duplicates Z: 6 6.139 1.394 0.473 0.717 1.000 0.400 C 1.098 Z: 9 3.339 1.380 0.199 0.326 0.875 0.250 CB 0.987 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.446 1.478 0.248 0.377 0.833 0.500 CA 0.740 7 residues pruned to eliminate duplicates Z: 11 8.847 1.808 0.903 0.470 0.800 0.500 CA 1.048 11 residues pruned to eliminate duplicates Z: 12 11.554 1.825 0.811 0.415 0.909 0.455 CA 1.266 12 residues pruned to eliminate duplicates Z: 6 2.018 1.354 0.342 0.357 0.800 0.800 N 0.724 6 residues pruned to eliminate duplicates Z: 14 12.955 1.972 0.379 0.597 0.923 0.615 N 1.305 15 residues pruned to eliminate duplicates Z: 9 7.499 2.000 0.041 0.450 1.000 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 24 12.147 1.846 0.205 0.550 0.913 0.609 CB 1.187 24 residues pruned to eliminate duplicates Z: 12 15.886 2.050 0.457 0.589 1.000 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 13 12.562 1.996 0.384 0.574 1.000 0.750 CB 1.223 13 residues pruned to eliminate duplicates Z: 15 16.589 2.038 0.203 0.735 1.000 0.929 CA 1.464 15 residues pruned to eliminate duplicates Z: 23 18.727 1.974 0.453 0.622 0.909 0.409 CA 1.366 16 residues pruned to eliminate duplicates Z: 11 10.088 1.888 0.152 0.837 0.900 0.400 CA 1.219 11 residues pruned to eliminate duplicates Z: 26 17.064 1.872 0.453 0.566 0.960 0.520 CB 1.226 33 residues pruned to eliminate duplicates Z: 11 15.225 1.944 0.550 0.822 1.000 0.400 CA 1.209 11 residues pruned to eliminate duplicates Z: 23 19.917 1.998 0.453 0.593 0.955 0.500 CB 1.402 23 residues pruned to eliminate duplicates Z: 10 5.314 1.881 0.357 0.408 0.667 0.333 CA 1.145 10 residues pruned to eliminate duplicates Z: 23 17.953 1.970 0.389 0.634 0.955 0.682 CA 1.292 23 residues pruned to eliminate duplicates Z: 9 6.044 1.816 0.286 0.480 0.875 0.250 CB 1.067 9 residues pruned to eliminate duplicates Z: 6 7.141 1.928 0.252 0.614 1.000 0.600 CA 1.187 6 residues pruned to eliminate duplicates Z: 10 7.715 1.834 0.432 0.331 1.000 0.333 CB 1.179 10 residues pruned to eliminate duplicates Z: 11 4.779 1.644 0.534 0.363 0.800 0.400 CB 0.868 11 residues pruned to eliminate duplicates Z: 7 5.366 1.918 0.274 0.448 0.833 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 10 7.572 1.608 0.466 0.378 1.000 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 8 9.927 1.918 0.622 0.597 1.000 0.714 CB 1.099 17 residues pruned to eliminate duplicates Z: 7 4.714 1.931 0.410 0.770 0.667 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 12 6.382 1.937 0.250 0.432 0.818 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 9 5.419 1.933 0.169 0.534 0.750 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 10 5.377 1.844 0.427 0.516 0.778 0.333 CB 0.861 10 residues pruned to eliminate duplicates Z: 26 12.144 1.900 0.407 0.468 0.760 0.480 CB 1.235 24 residues pruned to eliminate duplicates Z: 13 8.053 1.740 0.448 0.688 0.667 0.250 CB 1.165 16 residues pruned to eliminate duplicates Z: 14 9.198 1.898 0.398 0.692 0.692 0.154 CB 1.164 15 residues pruned to eliminate duplicates Z: 7 5.923 1.382 0.613 0.731 0.833 0.333 CB 1.058 7 residues pruned to eliminate duplicates Z: 29 14.018 1.981 0.259 0.349 0.929 0.464 CB 1.348 41 residues pruned to eliminate duplicates Z: 17 8.244 1.917 0.082 0.348 0.875 0.250 CB 1.338 17 residues pruned to eliminate duplicates Z: 20 8.375 1.765 0.069 0.341 0.895 0.368 N 1.354 20 residues pruned to eliminate duplicates Z: 21 7.992 1.794 0.014 0.376 0.900 0.500 CB 1.245 21 residues pruned to eliminate duplicates Z: 21 9.926 1.825 0.319 0.362 0.800 0.450 CB 1.337 21 residues pruned to eliminate duplicates Z: 25 13.854 1.977 0.228 0.373 0.958 0.542 CA 1.392 25 residues pruned to eliminate duplicates Z: 11 6.723 2.055 0.034 0.440 0.800 0.800 CB 1.330 11 residues pruned to eliminate duplicates Z: 27 14.337 1.896 0.447 0.488 0.846 0.538 CB 1.225 25 residues pruned to eliminate duplicates Z: 8 3.703 1.498 0.289 0.310 0.857 0.571 CA 1.044 8 residues pruned to eliminate duplicates Z: 24 16.531 2.023 0.378 0.408 0.957 0.652 CA 1.425 24 residues pruned to eliminate duplicates Z: 28 17.388 1.955 0.452 0.350 0.963 0.519 CA 1.439 28 residues pruned to eliminate duplicates Z: 26 16.905 2.013 0.441 0.381 0.960 0.680 CB 1.379 26 residues pruned to eliminate duplicates Z: 26 14.694 1.935 0.319 0.382 0.960 0.600 CA 1.360 26 residues pruned to eliminate duplicates Z: 26 18.667 1.992 0.437 0.400 1.000 0.520 CA 1.450 26 residues pruned to eliminate duplicates Z: 31 17.030 2.013 0.238 0.426 0.933 0.600 CB 1.444 31 residues pruned to eliminate duplicates Z: 30 15.923 1.966 0.287 0.382 0.931 0.552 CA 1.423 30 residues pruned to eliminate duplicates Z: 30 19.681 2.000 0.468 0.407 0.966 0.552 CB 1.420 30 residues pruned to eliminate duplicates Z: 30 18.036 2.006 0.395 0.448 0.897 0.690 CB 1.408 30 residues pruned to eliminate duplicates Z: 25 16.916 2.035 0.374 0.379 0.958 0.625 CB 1.466 25 residues pruned to eliminate duplicates Z: 32 18.637 1.962 0.389 0.420 0.935 0.645 CB 1.428 32 residues pruned to eliminate duplicates Z: 31 16.495 2.004 0.238 0.367 0.933 0.533 CB 1.500 31 residues pruned to eliminate duplicates Z: 25 15.645 2.030 0.369 0.380 0.958 0.583 CB 1.362 25 residues pruned to eliminate duplicates Z: 39 22.541 1.946 0.554 0.460 0.895 0.421 CB 1.407 39 residues pruned to eliminate duplicates Z: 6 4.698 1.655 0.562 0.373 1.000 0.600 CB 0.931 6 residues pruned to eliminate duplicates Z: 13 7.967 1.724 0.693 0.313 0.833 0.583 CA 1.163 13 residues pruned to eliminate duplicates Z: 10 6.659 1.821 0.521 0.320 0.889 0.556 CB 1.099 9 residues pruned to eliminate duplicates Z: 7 4.935 1.611 0.498 0.410 0.833 0.167 CB 1.101 7 residues pruned to eliminate duplicates Z: 33 11.855 1.747 0.426 0.341 0.812 0.531 CB 1.232 33 residues pruned to eliminate duplicates 8 1.704 1.431 0.075 0.275 0.714 0.429 CB 0.756 ? Z: 6 2.828 1.717 0.197 0.188 0.800 0.600 CA 1.118 6 residues pruned to eliminate duplicates Z: 9 3.011 1.484 0.060 0.258 0.750 0.375 CA 1.189 9 residues pruned to eliminate duplicates Z: 7 3.328 1.615 1.056 0.156 0.667 0.167 CB 0.936 7 residues pruned to eliminate duplicates Z: 14 11.287 1.895 0.740 0.287 0.923 0.385 CB 1.307 14 residues pruned to eliminate duplicates Z: 17 7.497 1.766 0.624 0.144 0.875 0.562 CB 1.160 17 residues pruned to eliminate duplicates Z: 28 11.599 1.695 0.512 0.288 0.852 0.370 CA 1.298 28 residues pruned to eliminate duplicates Z: 19 11.105 1.803 0.447 0.409 0.889 0.444 CA 1.243 19 residues pruned to eliminate duplicates Z: 21 13.154 1.668 0.487 0.518 0.900 0.500 CA 1.295 21 residues pruned to eliminate duplicates Z: 15 6.557 1.629 0.396 0.360 0.857 0.500 CA 1.045 15 residues pruned to eliminate duplicates Z: 31 15.537 1.796 0.516 0.391 0.900 0.533 CA 1.299 30 residues pruned to eliminate duplicates Z: 7 5.229 1.608 0.343 0.414 1.000 0.667 CA 1.082 7 residues pruned to eliminate duplicates Z: 27 11.385 1.707 0.530 0.389 0.846 0.462 CB 1.137 27 residues pruned to eliminate duplicates Z: 11 6.894 1.882 0.269 0.459 0.800 0.700 CA 1.190 11 residues pruned to eliminate duplicates Z: 19 12.084 1.842 0.398 0.438 0.889 0.500 CA 1.327 19 residues pruned to eliminate duplicates Z: 10 6.512 1.718 0.277 0.455 0.889 0.556 CA 1.166 10 residues pruned to eliminate duplicates Z: 31 15.885 1.782 0.616 0.333 0.900 0.533 CA 1.343 31 residues pruned to eliminate duplicates Z: 16 7.208 1.621 0.315 0.405 0.933 0.667 CA 1.034 16 residues pruned to eliminate duplicates Z: 7 3.418 1.448 0.565 0.390 0.833 0.500 CA 0.830 7 residues pruned to eliminate duplicates Z: 9 9.726 1.828 0.527 0.650 1.000 0.750 CA 1.071 9 residues pruned to eliminate duplicates Z: 9 7.108 1.729 0.629 0.441 0.875 0.625 CA 1.083 9 residues pruned to eliminate duplicates Z: 18 8.129 1.788 0.437 0.391 0.941 0.529 CA 0.916 18 residues pruned to eliminate duplicates Z: 16 8.799 1.813 0.413 0.284 0.933 0.400 CA 1.212 16 residues pruned to eliminate duplicates Z: 22 11.064 1.743 0.511 0.398 0.905 0.476 CA 1.128 22 residues pruned to eliminate duplicates Z: 18 6.991 1.684 0.365 0.303 0.882 0.529 CA 1.040 18 residues pruned to eliminate duplicates Z: 30 13.671 1.762 0.688 0.328 0.897 0.517 CA 1.150 30 residues pruned to eliminate duplicates Z: 13 3.826 1.642 0.359 0.196 0.750 0.167 CA 0.948 13 residues pruned to eliminate duplicates Z: 9 4.064 1.742 0.488 0.246 0.875 0.375 CB 0.850 9 residues pruned to eliminate duplicates Z: 16 5.559 1.478 0.511 0.305 0.867 0.333 CA 0.921 12 residues pruned to eliminate duplicates Z: 13 7.987 1.702 0.642 0.642 0.750 0.667 CB 0.963 13 residues pruned to eliminate duplicates Z: 8 3.865 1.572 0.260 0.497 0.714 0.286 CA 1.036 14 residues pruned to eliminate duplicates Z: 10 8.590 1.712 0.207 0.793 0.889 0.778 CB 1.205 10 residues pruned to eliminate duplicates Z: 11 12.502 1.743 0.568 0.733 0.900 0.700 CB 1.304 11 residues pruned to eliminate duplicates Z: 11 10.009 1.638 0.681 0.734 0.800 0.600 CA 1.165 11 residues pruned to eliminate duplicates Z: 12 9.502 1.721 0.546 0.639 0.909 0.636 CB 1.040 12 residues pruned to eliminate duplicates Z: 15 9.398 1.548 0.588 0.732 0.786 0.500 CB 1.055 13 residues pruned to eliminate duplicates Z: 11 12.455 1.759 0.797 0.749 0.800 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 12 11.306 1.779 0.618 0.637 0.909 0.727 CB 1.145 14 residues pruned to eliminate duplicates Z: 11 10.452 1.754 0.671 0.711 0.700 0.500 CB 1.331 11 residues pruned to eliminate duplicates Z: 6 4.130 1.727 0.395 0.441 0.800 0.800 CB 1.018 6 residues pruned to eliminate duplicates Z: 11 11.455 1.763 0.708 0.667 0.900 0.800 CA 1.145 11 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 9 B: 26 C: 39 D: 24 E: 27 CC for partial structure against native data = 20.55 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.356, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.390, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.432, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.422, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.421, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.420, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.421, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.421, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1916 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 14.813 1.963 0.704 0.534 0.800 0.467 CB 1.382 B: 7 13.207 2.026 0.413 0.865 1.000 0.667 CB 1.381 C: 9 6.640 1.698 0.214 0.536 0.875 0.625 CA 1.256 D: 33 18.582 1.963 0.415 0.403 0.906 0.562 CB 1.446 18 residues pruned to eliminate duplicates E: 6 4.470 1.875 0.246 0.446 1.000 1.000 CB 0.905 F: 7 6.331 1.712 0.223 0.555 1.000 0.667 CB 1.171 G: 13 8.697 1.906 0.573 0.429 0.667 0.417 CA 1.351 13 residues pruned to eliminate duplicates H: 6 5.724 1.904 0.069 0.842 0.800 0.800 CB 1.171 5 residues pruned to eliminate duplicates I: 8 8.343 1.739 0.434 0.849 0.714 0.571 CB 1.313 8 residues pruned to eliminate duplicates J: 19 13.547 1.803 0.399 0.531 0.833 0.611 CA 1.473 K: 7 11.999 1.922 0.606 0.849 1.000 0.833 CB 1.177 8 residues pruned to eliminate duplicates L: 39 14.411 1.847 0.472 0.349 0.763 0.474 CA 1.327 25 residues pruned to eliminate duplicates M: 26 17.667 1.987 0.462 0.414 0.920 0.600 CB 1.447 26 residues pruned to eliminate duplicates N: 17 7.140 1.580 0.562 0.303 0.812 0.312 CB 1.109 O: 6 10.174 1.862 0.627 0.653 1.000 0.600 N 1.303 6 residues pruned to eliminate duplicates P: 22 13.088 1.767 0.504 0.460 1.000 0.667 CA 1.120 7 residues pruned to eliminate duplicates Q: 8 10.169 1.948 0.781 0.620 0.857 0.571 N 1.155 8 residues pruned to eliminate duplicates R: 11 5.985 1.790 0.231 0.502 0.700 0.600 CB 1.224 11 residues pruned to eliminate duplicates S: 10 7.876 1.588 0.407 0.753 0.889 0.333 CB 1.055 8 residues pruned to eliminate duplicates T: 10 6.619 1.954 0.087 0.584 0.667 0.444 CA 1.438 10 residues pruned to eliminate duplicates U: 9 5.576 1.474 0.732 0.409 0.875 0.500 CB 0.971 V: 9 10.414 1.916 -0.001 0.813 1.000 0.750 CB 1.466 9 residues pruned to eliminate duplicates W: 12 12.492 1.880 0.571 0.569 1.000 0.818 CA 1.192 12 residues pruned to eliminate duplicates X: 11 9.987 1.846 0.125 0.825 0.900 0.600 CA 1.276 11 residues pruned to eliminate duplicates Y: 6 5.634 1.840 0.451 0.752 0.600 0.400 N 1.257 6 residues pruned to eliminate duplicates Z: 7 6.336 1.621 0.544 0.810 0.833 0.667 CB 0.947 7 residues pruned to eliminate duplicates Z: 30 16.721 1.956 0.428 0.425 0.828 0.483 CB 1.452 30 residues pruned to eliminate duplicates Z: 14 12.642 1.948 0.446 0.614 0.846 0.385 CA 1.321 14 residues pruned to eliminate duplicates Z: 6 3.476 1.419 0.085 0.831 1.000 0.400 CB 0.758 Z: 6 4.711 1.606 0.614 0.384 0.800 0.600 CA 1.149 Z: 15 5.502 1.716 0.535 0.167 0.643 0.429 CB 1.303 15 residues pruned to eliminate duplicates Z: 6 6.919 1.854 0.217 0.742 0.800 0.400 N 1.380 6 residues pruned to eliminate duplicates Z: 9 8.049 1.722 0.211 0.780 1.000 0.750 CB 1.066 9 residues pruned to eliminate duplicates Z: 10 3.877 1.622 0.455 0.213 0.667 0.333 CB 1.153 10 residues pruned to eliminate duplicates Z: 23 11.352 1.832 0.414 0.350 0.773 0.455 CB 1.422 18 residues pruned to eliminate duplicates Z: 8 2.198 1.798 0.368 0.162 0.571 0.286 CB 0.892 8 residues pruned to eliminate duplicates Z: 11 13.961 1.887 0.467 0.828 1.000 0.600 CA 1.201 Z: 12 4.810 1.670 0.556 0.332 0.636 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 40 20.220 1.894 0.453 0.491 0.872 0.590 CB 1.362 50 residues pruned to eliminate duplicates Z: 14 5.076 1.743 0.322 0.237 0.846 0.462 CB 0.980 14 residues pruned to eliminate duplicates Z: 16 15.364 1.929 0.428 0.464 1.000 0.600 CB 1.494 16 residues pruned to eliminate duplicates Z: 7 2.311 1.649 0.108 0.246 0.667 0.500 N 1.038 Z: 6 5.333 1.393 0.467 0.751 1.000 1.000 CA 0.933 Z: 7 4.320 1.567 1.054 0.491 0.667 0.500 N 0.829 Z: 7 4.923 1.724 0.473 0.825 1.000 0.500 CB 0.597 7 residues pruned to eliminate duplicates Z: 7 8.447 1.872 0.611 0.811 1.000 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 12 7.110 1.716 0.144 0.512 0.909 0.545 N 1.186 12 residues pruned to eliminate duplicates Z: 8 5.724 1.374 0.290 0.706 1.000 0.571 CB 1.013 6 residues pruned to eliminate duplicates Z: 11 11.634 1.808 0.453 0.802 0.900 0.500 CA 1.196 11 residues pruned to eliminate duplicates Z: 15 7.579 1.764 0.334 0.399 0.857 0.714 CA 1.117 15 residues pruned to eliminate duplicates Z: 13 11.921 1.764 0.560 0.560 0.917 0.750 CA 1.287 13 residues pruned to eliminate duplicates Z: 41 14.731 1.739 0.586 0.304 0.850 0.425 CB 1.235 55 residues pruned to eliminate duplicates Z: 7 4.351 1.577 0.659 0.370 1.000 0.333 CB 0.780 7 residues pruned to eliminate duplicates Z: 12 9.416 1.686 0.548 0.704 0.818 0.727 CB 1.104 Z: 11 11.536 1.811 0.308 0.816 0.900 0.600 CA 1.300 11 residues pruned to eliminate duplicates Z: 14 4.673 1.608 0.477 0.359 0.692 0.462 N 0.918 14 residues pruned to eliminate duplicates Z: 29 14.635 1.879 0.422 0.379 0.857 0.429 CB 1.374 29 residues pruned to eliminate duplicates Z: 11 10.051 1.722 0.484 0.728 1.000 0.500 CA 1.013 11 residues pruned to eliminate duplicates Z: 8 9.669 1.465 0.913 0.840 1.000 0.857 CB 0.974 8 residues pruned to eliminate duplicates Z: 7 8.803 1.531 0.909 0.712 1.000 1.000 CA 1.014 7 residues pruned to eliminate duplicates Z: 9 4.996 1.410 0.463 0.475 0.875 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 6 9.075 1.638 0.919 0.804 0.800 0.600 CB 1.238 6 residues pruned to eliminate duplicates Z: 8 3.991 1.721 0.152 0.422 1.000 0.714 CB 0.825 8 residues pruned to eliminate duplicates Z: 14 10.420 1.755 0.473 0.529 0.923 0.538 CA 1.177 14 residues pruned to eliminate duplicates Z: 7 5.010 1.569 0.523 0.710 0.833 0.833 CB 0.849 7 residues pruned to eliminate duplicates Z: 8 2.284 1.500 -0.050 0.336 0.714 0.429 CB 1.015 Z: 6 2.566 1.266 0.682 0.722 0.800 0.600 O 0.551 Z: 6 2.844 1.443 0.599 0.459 0.600 0.600 CB 0.958 5 residues pruned to eliminate duplicates Z: 6 5.854 1.766 1.145 0.423 0.800 0.600 N 0.936 7 residues pruned to eliminate duplicates Z: 10 13.004 1.863 0.508 0.770 1.000 0.444 CA 1.214 10 residues pruned to eliminate duplicates Z: 6 6.257 1.654 0.389 0.620 0.800 0.600 CA 1.359 Z: 26 20.924 1.959 0.485 0.504 0.920 0.760 CA 1.558 26 residues pruned to eliminate duplicates Z: 13 15.485 1.993 0.593 0.459 1.000 0.583 CB 1.469 13 residues pruned to eliminate duplicates Z: 39 16.165 1.951 0.276 0.393 0.842 0.474 CB 1.401 39 residues pruned to eliminate duplicates 6 1.570 1.191 -0.085 0.627 1.000 0.800 O 0.572 ? Z: 10 7.802 1.839 0.490 0.564 0.889 0.556 CA 1.003 10 residues pruned to eliminate duplicates Z: 17 9.161 1.707 0.602 0.306 0.875 0.438 CA 1.188 14 residues pruned to eliminate duplicates Z: 6 6.569 1.747 0.619 0.484 1.000 0.600 CB 1.055 6 residues pruned to eliminate duplicates 8 1.794 1.485 0.307 0.160 0.571 0.143 CB 0.926 ? Z: 11 8.003 1.856 0.186 0.784 0.800 0.600 CA 1.119 11 residues pruned to eliminate duplicates Z: 11 7.745 1.654 0.578 0.652 0.800 0.600 N 1.018 12 residues pruned to eliminate duplicates Z: 6 2.736 1.387 0.083 0.383 0.800 0.400 O 1.153 Z: 20 10.475 1.838 0.403 0.343 0.842 0.579 CA 1.313 20 residues pruned to eliminate duplicates Z: 6 2.445 1.366 0.062 0.463 1.000 0.400 CA 0.782 Z: 6 2.207 1.247 0.390 0.373 0.800 0.400 CB 0.815 Z: 6 2.355 1.268 0.250 0.407 0.800 0.600 O 0.915 Z: 11 2.769 1.669 0.099 0.199 0.700 0.300 CB 0.976 11 residues pruned to eliminate duplicates Z: 6 2.292 1.195 0.259 0.493 0.800 0.800 N 0.858 Z: 7 3.617 1.548 0.618 0.394 0.667 0.500 N 0.989 Z: 11 3.875 1.322 0.509 0.520 0.800 0.600 O 0.752 9 residues pruned to eliminate duplicates Z: 24 12.712 1.952 0.338 0.383 0.870 0.522 CA 1.322 24 residues pruned to eliminate duplicates Z: 12 3.202 1.672 0.230 0.177 0.909 0.636 CB 0.763 12 residues pruned to eliminate duplicates Z: 21 14.415 1.855 0.511 0.485 0.850 0.600 CB 1.373 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.032 1.743 1.039 0.412 1.000 0.444 CA 0.826 10 residues pruned to eliminate duplicates Z: 11 7.097 1.873 0.746 0.283 0.800 0.200 CA 1.095 11 residues pruned to eliminate duplicates Z: 7 5.023 1.580 0.882 0.371 0.833 0.333 CB 0.951 7 residues pruned to eliminate duplicates Z: 13 10.089 1.919 0.395 0.592 0.750 0.583 CB 1.328 13 residues pruned to eliminate duplicates Z: 8 14.373 2.014 0.471 0.720 1.000 0.857 CA 1.502 8 residues pruned to eliminate duplicates Z: 12 10.668 2.040 0.394 0.573 0.727 0.636 CB 1.450 12 residues pruned to eliminate duplicates Z: 18 13.131 1.914 0.472 0.660 0.824 0.647 CA 1.183 37 residues pruned to eliminate duplicates Z: 13 13.497 1.956 0.330 0.650 1.000 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 15 10.895 1.794 0.489 0.465 0.929 0.429 CB 1.217 15 residues pruned to eliminate duplicates Z: 12 13.902 1.976 0.564 0.614 0.909 0.727 CA 1.340 12 residues pruned to eliminate duplicates Z: 13 11.668 1.899 0.434 0.563 0.833 0.583 CA 1.397 13 residues pruned to eliminate duplicates Z: 20 12.364 1.844 0.250 0.619 0.895 0.526 CB 1.229 20 residues pruned to eliminate duplicates Z: 25 18.266 1.927 0.530 0.573 0.875 0.542 CA 1.347 16 residues pruned to eliminate duplicates Z: 10 10.641 1.892 0.370 0.802 1.000 0.333 CA 1.051 10 residues pruned to eliminate duplicates Z: 24 15.216 1.924 0.373 0.575 0.913 0.652 CB 1.223 24 residues pruned to eliminate duplicates Z: 18 12.945 1.923 0.396 0.655 0.824 0.412 CA 1.230 18 residues pruned to eliminate duplicates Z: 16 8.732 1.796 0.518 0.356 0.867 0.533 CB 1.114 16 residues pruned to eliminate duplicates Z: 26 15.149 1.890 0.301 0.568 0.920 0.560 CA 1.254 26 residues pruned to eliminate duplicates Z: 22 15.606 1.922 0.391 0.620 0.857 0.571 CA 1.327 22 residues pruned to eliminate duplicates Z: 13 4.074 1.715 0.137 0.222 0.833 0.583 CB 1.003 13 residues pruned to eliminate duplicates Z: 7 5.320 1.829 0.216 0.638 0.833 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 7.007 1.855 0.439 0.475 0.857 0.571 CB 1.187 7 residues pruned to eliminate duplicates Z: 6 5.256 1.331 0.804 0.367 1.000 0.200 CA 1.129 6 residues pruned to eliminate duplicates Z: 24 17.286 1.938 0.358 0.630 1.000 0.652 CA 1.212 24 residues pruned to eliminate duplicates Z: 10 4.495 1.681 0.192 0.477 0.889 0.667 CB 0.861 10 residues pruned to eliminate duplicates Z: 7 5.293 1.910 0.441 0.465 0.667 0.333 CB 1.221 7 residues pruned to eliminate duplicates Z: 13 5.573 1.716 0.151 0.312 0.833 0.417 CB 1.203 13 residues pruned to eliminate duplicates Z: 10 8.835 1.862 0.431 0.706 1.000 0.444 CB 0.916 10 residues pruned to eliminate duplicates Z: 9 7.922 1.929 0.234 0.690 1.000 0.500 CB 0.989 9 residues pruned to eliminate duplicates Z: 16 7.395 1.831 0.277 0.402 0.800 0.400 CB 1.132 35 residues pruned to eliminate duplicates Z: 7 6.130 1.857 0.400 0.800 0.667 0.167 CB 1.111 7 residues pruned to eliminate duplicates Z: 10 7.691 1.853 0.350 0.416 0.889 0.222 CB 1.259 10 residues pruned to eliminate duplicates Z: 12 5.889 1.786 0.337 0.473 0.818 0.091 CB 0.935 12 residues pruned to eliminate duplicates Z: 11 7.777 1.858 0.469 0.601 0.900 0.300 CB 0.909 11 residues pruned to eliminate duplicates Z: 25 12.305 1.907 0.251 0.459 0.875 0.333 CB 1.256 25 residues pruned to eliminate duplicates Z: 25 12.370 1.938 0.302 0.479 0.792 0.375 CB 1.291 25 residues pruned to eliminate duplicates Z: 18 11.140 1.964 0.310 0.394 0.824 0.471 CB 1.427 18 residues pruned to eliminate duplicates Z: 17 8.737 1.989 0.300 0.390 0.688 0.375 CB 1.380 17 residues pruned to eliminate duplicates Z: 17 11.816 1.884 0.412 0.433 0.875 0.500 CB 1.359 17 residues pruned to eliminate duplicates Z: 19 12.761 1.907 0.375 0.405 0.833 0.556 CB 1.520 19 residues pruned to eliminate duplicates Z: 19 12.823 1.965 0.315 0.416 0.889 0.444 CB 1.436 19 residues pruned to eliminate duplicates Z: 18 13.732 1.975 0.493 0.486 0.824 0.529 CB 1.391 18 residues pruned to eliminate duplicates Z: 26 11.084 1.862 0.409 0.327 0.800 0.440 CB 1.278 26 residues pruned to eliminate duplicates Z: 18 13.050 2.018 0.414 0.407 0.824 0.471 N 1.485 18 residues pruned to eliminate duplicates Z: 20 9.520 1.824 0.205 0.369 0.842 0.474 N 1.358 20 residues pruned to eliminate duplicates Z: 16 11.155 2.004 0.324 0.421 0.800 0.533 CB 1.473 16 residues pruned to eliminate duplicates Z: 17 9.568 2.018 0.142 0.415 0.812 0.500 CB 1.397 17 residues pruned to eliminate duplicates Z: 25 16.780 2.022 0.422 0.377 0.917 0.500 CB 1.482 25 residues pruned to eliminate duplicates Z: 32 15.428 1.981 0.318 0.380 0.903 0.484 CB 1.335 32 residues pruned to eliminate duplicates Z: 31 19.571 1.955 0.468 0.427 0.900 0.500 CB 1.493 31 residues pruned to eliminate duplicates Z: 31 17.113 1.973 0.350 0.407 0.933 0.567 CB 1.386 31 residues pruned to eliminate duplicates Z: 33 20.516 1.946 0.415 0.402 0.969 0.625 CB 1.507 33 residues pruned to eliminate duplicates Z: 24 19.769 2.049 0.420 0.442 1.000 0.696 CA 1.504 24 residues pruned to eliminate duplicates Z: 39 21.570 1.997 0.457 0.461 0.895 0.579 CB 1.399 39 residues pruned to eliminate duplicates Z: 31 20.714 2.029 0.447 0.430 0.900 0.400 CA 1.539 31 residues pruned to eliminate duplicates Z: 29 24.188 2.024 0.531 0.502 0.964 0.714 CB 1.526 29 residues pruned to eliminate duplicates Z: 22 17.275 2.070 0.383 0.390 0.952 0.619 CA 1.553 22 residues pruned to eliminate duplicates Z: 26 17.791 2.021 0.379 0.402 0.960 0.560 CB 1.474 26 residues pruned to eliminate duplicates Z: 29 23.199 2.034 0.415 0.471 1.000 0.536 CA 1.568 29 residues pruned to eliminate duplicates Z: 31 19.537 2.017 0.389 0.409 0.933 0.467 CB 1.501 31 residues pruned to eliminate duplicates Z: 23 19.930 2.049 0.494 0.478 0.955 0.727 CA 1.488 24 residues pruned to eliminate duplicates Z: 6 3.229 1.697 0.531 0.355 0.600 0.600 CA 1.083 6 residues pruned to eliminate duplicates Z: 22 16.764 2.027 0.348 0.393 1.000 0.619 CA 1.499 22 residues pruned to eliminate duplicates Z: 26 16.476 1.948 0.520 0.411 0.920 0.640 CA 1.329 26 residues pruned to eliminate duplicates Z: 13 5.099 1.550 0.298 0.253 1.000 0.417 CA 0.972 13 residues pruned to eliminate duplicates Z: 13 6.426 1.672 0.530 0.262 0.917 0.500 CB 1.038 10 residues pruned to eliminate duplicates Z: 6 4.841 1.676 0.010 0.403 1.000 0.600 CA 1.416 6 residues pruned to eliminate duplicates Z: 9 3.645 1.767 0.186 0.240 0.750 0.500 CA 1.108 9 residues pruned to eliminate duplicates Z: 12 8.004 1.855 0.372 0.306 0.909 0.455 CB 1.294 12 residues pruned to eliminate duplicates Z: 12 6.652 1.742 0.489 0.321 0.818 0.545 CA 1.152 12 residues pruned to eliminate duplicates Z: 18 11.377 1.806 0.591 0.270 0.882 0.471 CA 1.414 18 residues pruned to eliminate duplicates Z: 13 8.404 1.894 0.550 0.319 0.667 0.583 CA 1.513 13 residues pruned to eliminate duplicates Z: 13 9.241 1.892 0.393 0.329 0.833 0.667 CA 1.465 13 residues pruned to eliminate duplicates Z: 14 6.876 1.859 0.530 0.286 0.692 0.462 CA 1.233 14 residues pruned to eliminate duplicates Z: 7 2.485 1.730 0.554 0.083 0.667 0.167 CA 0.971 7 residues pruned to eliminate duplicates Z: 17 8.665 1.827 0.680 0.260 0.812 0.375 CB 1.143 17 residues pruned to eliminate duplicates Z: 19 8.262 1.812 0.502 0.267 0.778 0.222 CB 1.199 19 residues pruned to eliminate duplicates Z: 8 5.292 1.838 0.523 0.214 0.714 0.286 CB 1.402 8 residues pruned to eliminate duplicates Z: 24 15.728 1.876 0.693 0.395 0.870 0.478 CB 1.327 24 residues pruned to eliminate duplicates Z: 19 10.510 1.742 0.728 0.328 0.833 0.556 CB 1.193 19 residues pruned to eliminate duplicates Z: 18 9.617 1.768 0.663 0.407 0.765 0.412 CB 1.144 18 residues pruned to eliminate duplicates Z: 27 12.930 1.832 0.369 0.407 0.846 0.500 CB 1.317 27 residues pruned to eliminate duplicates Z: 14 10.683 1.762 0.469 0.512 1.000 0.769 CA 1.132 14 residues pruned to eliminate duplicates Z: 11 12.027 1.957 0.648 0.470 0.900 0.600 CA 1.350 11 residues pruned to eliminate duplicates Z: 14 10.333 1.880 0.241 0.524 0.846 0.769 N 1.418 14 residues pruned to eliminate duplicates Z: 35 12.825 1.773 0.435 0.359 0.853 0.500 CA 1.180 35 residues pruned to eliminate duplicates Z: 13 9.633 1.874 0.232 0.527 0.917 0.583 CB 1.279 13 residues pruned to eliminate duplicates Z: 9 3.839 1.700 0.184 0.416 0.750 0.500 CB 0.982 6 1.983 1.448 0.577 0.340 0.800 0.600 CA 0.578 ? 6 1.606 1.558 0.075 0.307 1.000 0.600 CA 0.531 ? Z: 13 6.717 1.666 0.431 0.597 0.750 0.667 CA 0.988 13 residues pruned to eliminate duplicates Z: 28 8.630 1.689 0.373 0.250 0.778 0.407 CA 1.228 19 residues pruned to eliminate duplicates Z: 13 8.730 1.698 0.375 0.579 0.833 0.667 CB 1.200 13 residues pruned to eliminate duplicates Z: 24 8.965 1.736 0.262 0.263 0.870 0.391 CA 1.287 24 residues pruned to eliminate duplicates Z: 12 12.417 1.752 0.695 0.623 0.909 0.545 CA 1.234 12 residues pruned to eliminate duplicates Z: 12 10.436 1.739 0.433 0.614 0.909 0.636 CA 1.247 12 residues pruned to eliminate duplicates Z: 15 9.103 1.572 0.629 0.478 0.857 0.714 CB 1.134 15 residues pruned to eliminate duplicates Z: 10 13.245 1.817 0.843 0.642 0.889 0.556 CA 1.299 10 residues pruned to eliminate duplicates Z: 10 9.735 1.499 0.983 0.713 0.889 0.333 CB 1.013 10 residues pruned to eliminate duplicates Z: 14 6.705 1.689 0.437 0.525 0.692 0.538 CB 1.080 14 residues pruned to eliminate duplicates Z: 13 10.386 1.781 0.578 0.583 0.833 0.583 CB 1.182 13 residues pruned to eliminate duplicates Z: 11 8.645 1.714 0.560 0.573 0.800 0.600 CB 1.192 11 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 9 B: 26 C: 67 D: 26 CC for partial structure against native data = 20.80 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.353, Connect. = 0.619 for dens.mod. cycle 1 = 0.300, Contrast = 0.397, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.435, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.430, Connect. = 0.667 for dens.mod. cycle 5 = 0.300, Contrast = 0.425, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.423, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.422, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.422, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.422, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1915 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 249 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 18.742 1.944 0.588 0.446 1.000 0.571 CA 1.400 B: 9 8.257 1.888 0.249 0.561 1.000 0.625 CB 1.167 9 residues pruned to eliminate duplicates C: 16 5.980 1.736 0.419 0.274 0.800 0.467 CB 1.012 D: 10 13.353 1.945 0.423 0.856 1.000 0.889 CB 1.187 E: 7 8.023 2.035 -0.147 0.814 1.000 0.833 CA 1.435 7 residues pruned to eliminate duplicates F: 6 5.687 1.788 0.257 0.438 1.000 0.600 N 1.207 5 residues pruned to eliminate duplicates G: 6 2.457 1.698 -0.288 0.467 0.800 0.400 CB 1.174 H: 6 6.990 1.868 0.305 0.779 1.000 0.600 CB 1.002 I: 8 8.349 1.726 0.590 0.480 1.000 0.714 CA 1.173 J: 17 7.328 1.772 0.237 0.404 0.875 0.375 CB 1.056 10 residues pruned to eliminate duplicates K: 14 9.269 1.836 0.349 0.498 0.846 0.615 CA 1.229 L: 7 3.886 1.601 0.460 0.429 0.667 0.333 N 1.095 7 residues pruned to eliminate duplicates M: 37 13.239 1.752 0.328 0.535 0.833 0.500 CB 1.100 28 residues pruned to eliminate duplicates N: 6 5.484 1.490 0.245 0.655 1.000 0.600 CA 1.145 O: 13 5.521 1.600 0.030 0.368 0.917 0.500 CA 1.216 13 residues pruned to eliminate duplicates P: 6 4.896 1.979 -0.023 0.459 0.800 0.800 N 1.476 6 residues pruned to eliminate duplicates Q: 20 10.711 1.863 0.286 0.473 0.789 0.579 CA 1.336 26 residues pruned to eliminate duplicates 6 1.501 1.618 -0.063 0.390 0.600 0.600 N 0.830 ? R: 31 19.359 1.954 0.493 0.418 0.900 0.633 CB 1.465 31 residues pruned to eliminate duplicates S: 16 4.080 1.663 0.529 0.182 0.867 0.400 CB 0.701 16 residues pruned to eliminate duplicates T: 19 10.560 1.937 0.087 0.453 0.889 0.500 CB 1.396 19 residues pruned to eliminate duplicates U: 25 15.861 1.915 0.417 0.386 0.958 0.625 CB 1.406 25 residues pruned to eliminate duplicates V: 18 17.915 1.933 0.487 0.655 0.941 0.588 CB 1.391 17 residues pruned to eliminate duplicates W: 8 8.290 1.699 0.361 0.760 1.000 0.714 CB 1.075 8 residues pruned to eliminate duplicates X: 8 8.918 1.651 0.492 0.755 1.000 0.571 N 1.090 8 residues pruned to eliminate duplicates Y: 8 6.035 1.563 0.354 0.783 0.714 0.429 CB 1.177 8 residues pruned to eliminate duplicates Z: 29 16.015 1.927 0.437 0.436 0.857 0.571 CB 1.362 29 residues pruned to eliminate duplicates Z: 9 7.879 1.589 0.195 0.738 1.000 0.625 CB 1.185 9 residues pruned to eliminate duplicates Z: 23 14.284 1.889 0.278 0.515 1.000 0.636 CA 1.242 23 residues pruned to eliminate duplicates Z: 31 19.053 1.896 0.535 0.399 0.900 0.567 CB 1.477 31 residues pruned to eliminate duplicates Z: 10 14.555 1.992 0.330 0.833 1.000 0.889 CB 1.374 10 residues pruned to eliminate duplicates Z: 6 3.786 1.320 0.311 0.707 0.800 0.800 O 1.014 Z: 9 5.105 1.437 0.557 0.436 0.875 0.375 CB 0.985 11 residues pruned to eliminate duplicates Z: 9 7.359 1.789 0.318 0.630 0.875 0.875 CA 1.117 9 residues pruned to eliminate duplicates Z: 10 12.988 1.882 0.292 0.830 1.000 0.778 CA 1.338 10 residues pruned to eliminate duplicates Z: 10 5.383 1.833 0.519 0.367 0.667 0.444 CB 1.115 Z: 17 9.087 1.705 0.289 0.499 0.812 0.500 CB 1.274 17 residues pruned to eliminate duplicates Z: 11 6.236 1.607 0.296 0.718 0.800 0.700 CB 0.972 11 residues pruned to eliminate duplicates Z: 6 3.475 1.598 0.045 0.316 1.000 0.800 O 1.141 Z: 6 3.698 1.805 0.053 0.414 1.000 0.600 CA 0.952 6 residues pruned to eliminate duplicates Z: 12 12.878 1.740 0.932 0.649 0.818 0.727 N 1.229 12 residues pruned to eliminate duplicates Z: 7 7.007 1.851 0.245 0.584 0.833 0.500 CB 1.375 7 residues pruned to eliminate duplicates Z: 15 10.359 1.786 0.768 0.498 0.857 0.714 CB 1.025 15 residues pruned to eliminate duplicates Z: 6 5.817 1.409 0.502 0.844 1.000 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 6 4.533 1.588 0.157 0.604 0.800 0.800 N 1.249 Z: 6 2.922 1.460 0.420 0.523 0.800 0.400 CB 0.770 Z: 12 3.550 1.574 0.167 0.253 0.818 0.455 CB 0.946 Z: 11 10.861 1.691 0.819 0.714 0.800 0.500 N 1.150 10 1.903 1.434 0.236 0.145 0.778 0.333 CB 0.713 ? Z: 16 8.260 1.682 0.359 0.451 0.867 0.467 N 1.133 16 residues pruned to eliminate duplicates Z: 28 16.463 1.834 0.418 0.404 0.926 0.407 CA 1.456 28 residues pruned to eliminate duplicates Z: 9 8.954 1.485 0.874 0.695 1.000 0.625 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 5.809 1.509 0.550 0.567 1.000 0.667 CB 0.950 Z: 19 9.644 1.815 0.480 0.358 0.778 0.444 CA 1.269 15 residues pruned to eliminate duplicates Z: 11 10.761 1.709 0.609 0.745 0.800 0.600 N 1.243 11 residues pruned to eliminate duplicates 7 0.680 1.191 0.783 0.083 0.667 0.333 CB 0.336 ? Z: 7 5.068 1.555 0.684 0.367 1.000 0.500 CB 0.911 8 residues pruned to eliminate duplicates Z: 13 9.029 1.508 0.316 0.799 1.000 0.750 CB 1.010 13 residues pruned to eliminate duplicates Z: 8 4.534 1.385 0.417 0.837 0.857 0.857 CB 0.762 8 residues pruned to eliminate duplicates Z: 6 5.420 1.554 0.749 0.652 0.800 0.800 CB 0.967 Z: 6 5.302 1.746 0.125 0.691 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 4.929 1.646 0.006 0.754 1.000 0.800 CB 1.061 6 residues pruned to eliminate duplicates Z: 9 3.578 1.595 0.225 0.351 0.750 0.625 CB 1.015 5 residues pruned to eliminate duplicates Z: 10 4.006 1.481 0.039 0.420 1.000 0.556 CB 0.943 Z: 30 13.604 1.794 0.349 0.413 0.897 0.586 CA 1.275 30 residues pruned to eliminate duplicates Z: 7 4.911 1.573 0.344 0.606 1.000 0.333 CB 0.857 7 residues pruned to eliminate duplicates Z: 10 9.534 1.897 0.115 0.812 1.000 0.667 CA 1.145 10 residues pruned to eliminate duplicates Z: 10 5.828 1.873 0.154 0.428 0.889 0.667 CB 1.090 10 residues pruned to eliminate duplicates Z: 12 15.061 1.898 0.753 0.593 1.000 0.909 CA 1.250 12 residues pruned to eliminate duplicates Z: 6 5.393 1.589 0.163 0.811 1.000 0.800 CB 0.995 7 residues pruned to eliminate duplicates Z: 9 4.325 1.682 0.428 0.335 0.875 0.750 CB 0.872 9 residues pruned to eliminate duplicates Z: 6 5.885 1.711 0.693 0.467 1.000 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 16 9.704 1.868 0.073 0.668 0.800 0.600 CA 1.338 16 residues pruned to eliminate duplicates Z: 8 4.385 1.702 0.408 0.282 0.714 0.429 CB 1.238 8 residues pruned to eliminate duplicates Z: 7 4.679 1.665 0.579 0.411 0.833 0.667 N 0.958 7 residues pruned to eliminate duplicates Z: 7 4.241 1.641 -0.068 0.612 1.000 0.833 CB 1.018 Z: 9 8.585 1.356 0.614 0.805 0.875 0.750 CA 1.215 9 residues pruned to eliminate duplicates Z: 7 2.405 1.108 0.063 0.558 1.000 0.333 CB 0.788 Z: 6 2.144 1.533 -0.089 0.306 0.800 0.400 CB 1.065 Using tripeptides from previous cycle as seeds Z: 6 4.447 1.457 0.394 0.472 1.000 0.400 C 1.008 6 residues pruned to eliminate duplicates Z: 6 2.773 1.611 0.357 0.334 0.600 0.000 CA 1.134 Z: 6 3.717 1.665 0.356 0.295 0.800 0.600 CA 1.158 6 residues pruned to eliminate duplicates Z: 12 17.175 2.062 0.512 0.608 1.000 0.636 CA 1.499 13 residues pruned to eliminate duplicates Z: 13 11.576 1.854 0.346 0.736 0.917 0.500 CA 1.182 13 residues pruned to eliminate duplicates Z: 12 16.495 2.050 0.570 0.582 1.000 0.636 CA 1.428 12 residues pruned to eliminate duplicates Z: 9 10.904 1.990 0.330 0.826 1.000 0.625 CA 1.099 9 residues pruned to eliminate duplicates Z: 24 11.247 1.859 0.249 0.505 0.826 0.652 CB 1.216 24 residues pruned to eliminate duplicates Z: 20 12.883 1.890 0.279 0.579 0.895 0.632 CB 1.266 20 residues pruned to eliminate duplicates Z: 15 15.766 2.038 0.393 0.709 0.929 0.571 CA 1.322 15 residues pruned to eliminate duplicates Z: 17 15.655 1.974 0.384 0.668 0.875 0.500 CA 1.401 17 residues pruned to eliminate duplicates Z: 18 16.271 1.943 0.380 0.667 0.882 0.706 CB 1.429 18 residues pruned to eliminate duplicates Z: 11 15.434 1.822 0.626 0.743 1.000 0.500 CB 1.325 12 residues pruned to eliminate duplicates Z: 12 13.217 1.835 0.315 0.826 1.000 0.455 CB 1.245 11 residues pruned to eliminate duplicates Z: 12 12.883 1.853 0.511 0.702 0.909 0.364 CB 1.269 12 residues pruned to eliminate duplicates Z: 23 16.766 1.933 0.309 0.616 0.955 0.545 CB 1.327 17 residues pruned to eliminate duplicates Z: 6 4.000 1.340 0.856 0.281 1.000 0.000 CB 0.922 Z: 6 4.007 1.659 0.190 0.448 1.000 0.600 CB 0.958 Z: 6 3.019 1.697 0.759 0.323 0.800 0.200 CA 0.687 Z: 8 6.586 1.672 0.429 0.563 1.000 0.857 CA 0.980 20 residues pruned to eliminate duplicates Z: 12 7.066 1.755 0.368 0.293 1.000 0.545 CB 1.119 18 residues pruned to eliminate duplicates Z: 17 9.229 1.824 0.778 0.273 0.812 0.562 CB 1.132 23 residues pruned to eliminate duplicates 7 1.498 1.402 0.500 0.306 0.833 0.500 CA 0.433 ? Z: 7 5.014 1.670 0.812 0.386 0.833 0.500 CA 0.917 7 residues pruned to eliminate duplicates Z: 32 16.355 1.817 0.672 0.377 0.871 0.548 CA 1.265 32 residues pruned to eliminate duplicates Z: 47 16.629 1.803 0.583 0.332 0.826 0.522 CA 1.250 47 residues pruned to eliminate duplicates Z: 8 2.798 1.629 0.340 0.297 0.571 0.429 CB 1.064 8 residues pruned to eliminate duplicates Z: 30 13.932 1.820 0.613 0.323 0.862 0.586 CA 1.242 30 residues pruned to eliminate duplicates Z: 31 14.325 1.826 0.564 0.318 0.867 0.467 CB 1.293 31 residues pruned to eliminate duplicates Z: 27 13.847 1.788 0.607 0.330 0.962 0.462 CA 1.185 27 residues pruned to eliminate duplicates Z: 20 10.262 1.748 0.502 0.361 0.842 0.421 CB 1.237 20 residues pruned to eliminate duplicates Z: 13 8.349 1.840 0.316 0.423 0.833 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 10 7.332 1.834 0.400 0.466 0.889 0.667 CA 1.109 10 residues pruned to eliminate duplicates Z: 13 9.620 1.880 0.451 0.455 0.917 0.583 CA 1.163 13 residues pruned to eliminate duplicates Z: 11 5.496 1.739 0.450 0.352 0.800 0.400 CA 1.012 11 residues pruned to eliminate duplicates Z: 25 10.642 1.783 0.423 0.294 0.875 0.542 CA 1.232 25 residues pruned to eliminate duplicates Z: 7 6.167 1.915 0.210 0.370 1.000 0.667 CA 1.249 7 residues pruned to eliminate duplicates Z: 22 9.875 1.798 0.272 0.283 0.857 0.619 N 1.403 22 residues pruned to eliminate duplicates Z: 17 6.835 1.778 0.436 0.467 0.750 0.562 CB 0.923 17 residues pruned to eliminate duplicates Z: 19 8.736 1.869 0.183 0.436 0.833 0.500 CB 1.195 19 residues pruned to eliminate duplicates Z: 9 9.119 1.947 0.447 0.581 1.000 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 8.753 1.816 0.429 0.560 0.900 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 8 7.610 1.981 0.401 0.661 1.000 0.857 CB 0.893 8 residues pruned to eliminate duplicates Z: 8 4.819 1.957 0.155 0.637 0.714 0.286 CB 0.993 8 residues pruned to eliminate duplicates Z: 17 6.247 1.624 0.544 0.398 0.750 0.250 CB 0.926 17 residues pruned to eliminate duplicates Z: 19 9.029 1.826 0.364 0.389 0.833 0.556 CB 1.153 19 residues pruned to eliminate duplicates Z: 27 13.501 1.879 0.343 0.489 0.846 0.538 CB 1.254 27 residues pruned to eliminate duplicates Z: 27 11.747 1.841 0.546 0.445 0.731 0.308 CB 1.172 27 residues pruned to eliminate duplicates Z: 26 11.861 1.841 0.345 0.488 0.800 0.480 CB 1.212 26 residues pruned to eliminate duplicates Z: 26 12.670 1.899 0.301 0.469 0.800 0.360 CB 1.323 26 residues pruned to eliminate duplicates Z: 22 11.743 1.817 0.274 0.562 0.810 0.571 CB 1.287 22 residues pruned to eliminate duplicates Z: 19 9.124 1.845 0.263 0.379 0.722 0.333 CB 1.454 19 residues pruned to eliminate duplicates Z: 18 10.677 1.884 0.297 0.342 0.882 0.235 N 1.427 18 residues pruned to eliminate duplicates Z: 18 11.143 1.802 0.566 0.407 0.824 0.529 CA 1.283 18 residues pruned to eliminate duplicates Z: 23 11.691 1.890 0.403 0.414 0.773 0.500 CB 1.332 23 residues pruned to eliminate duplicates Z: 15 12.378 1.978 0.414 0.537 0.786 0.500 CB 1.453 15 residues pruned to eliminate duplicates Z: 16 10.830 1.922 0.386 0.491 0.733 0.400 CB 1.445 16 residues pruned to eliminate duplicates Z: 16 14.778 1.975 0.658 0.524 0.733 0.533 N 1.551 16 residues pruned to eliminate duplicates Z: 24 11.607 1.910 0.140 0.559 0.826 0.435 CB 1.271 24 residues pruned to eliminate duplicates Z: 32 20.390 1.905 0.563 0.426 0.903 0.419 CB 1.470 32 residues pruned to eliminate duplicates Z: 9 3.609 1.460 0.365 0.325 0.875 0.375 CB 0.887 9 residues pruned to eliminate duplicates Z: 31 20.360 1.925 0.496 0.427 0.967 0.500 CB 1.441 31 residues pruned to eliminate duplicates Z: 31 18.772 1.907 0.456 0.425 0.967 0.633 CA 1.381 31 residues pruned to eliminate duplicates Z: 31 19.609 1.955 0.517 0.390 0.933 0.633 CB 1.453 31 residues pruned to eliminate duplicates Z: 23 18.803 2.021 0.475 0.420 1.000 0.682 CA 1.461 23 residues pruned to eliminate duplicates Z: 30 20.234 1.982 0.453 0.468 0.897 0.655 CA 1.504 30 residues pruned to eliminate duplicates Z: 30 19.541 1.953 0.462 0.469 0.862 0.655 CB 1.521 30 residues pruned to eliminate duplicates Z: 34 20.281 1.894 0.550 0.403 0.909 0.545 CA 1.465 34 residues pruned to eliminate duplicates Z: 32 18.764 1.920 0.420 0.382 0.935 0.484 CA 1.499 32 residues pruned to eliminate duplicates Z: 6 2.775 1.472 0.220 0.344 1.000 0.800 CA 0.818 6 residues pruned to eliminate duplicates Z: 30 18.982 1.966 0.467 0.393 0.931 0.552 CA 1.470 30 residues pruned to eliminate duplicates Z: 30 18.712 1.959 0.381 0.432 0.931 0.552 CA 1.481 30 residues pruned to eliminate duplicates Z: 30 22.143 1.986 0.581 0.437 0.931 0.586 CA 1.501 30 residues pruned to eliminate duplicates Z: 28 19.357 1.977 0.481 0.450 0.963 0.630 CA 1.392 29 residues pruned to eliminate duplicates Z: 8 3.281 1.567 0.006 0.330 0.714 0.429 CB 1.327 Z: 6 2.312 1.378 0.200 0.211 0.800 0.400 CA 1.099 6 residues pruned to eliminate duplicates Z: 8 3.514 1.702 0.259 0.233 0.857 0.286 CA 0.987 16 residues pruned to eliminate duplicates Z: 9 5.522 1.687 0.419 0.260 0.875 0.250 CA 1.227 7 residues pruned to eliminate duplicates 6 1.914 1.397 0.462 0.375 0.800 0.400 CA 0.598 ? Z: 9 5.546 1.799 0.296 0.407 0.750 0.625 CA 1.236 5 residues pruned to eliminate duplicates Z: 7 3.844 1.708 0.459 0.214 0.667 0.500 N 1.322 7 residues pruned to eliminate duplicates Z: 18 8.428 1.697 0.542 0.243 0.882 0.353 CA 1.192 15 residues pruned to eliminate duplicates Z: 12 7.922 1.609 0.336 0.637 0.909 0.636 N 1.075 12 residues pruned to eliminate duplicates Z: 13 10.152 1.605 0.520 0.603 0.917 0.500 CB 1.188 11 residues pruned to eliminate duplicates Z: 10 11.555 1.735 0.546 0.753 0.889 0.667 N 1.289 10 residues pruned to eliminate duplicates Z: 13 7.972 1.605 0.524 0.626 0.833 0.750 CB 1.004 13 residues pruned to eliminate duplicates Z: 15 7.415 1.623 0.441 0.514 0.786 0.643 CB 1.064 15 residues pruned to eliminate duplicates Z: 13 9.071 1.624 0.393 0.621 0.917 0.667 CA 1.127 13 residues pruned to eliminate duplicates Z: 11 10.017 1.753 0.346 0.667 0.900 0.900 CA 1.278 11 residues pruned to eliminate duplicates Z: 7 4.498 1.682 0.034 0.427 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 8 B: 23 C: 63 D: 28 CC for partial structure against native data = 20.81 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.362, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.408, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.456, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.443, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.437, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.432, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.430, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.429, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.428, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.428, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1881 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 12.631 1.716 0.384 0.422 0.875 0.292 CA 1.345 B: 7 6.250 1.662 0.141 0.758 1.000 0.833 CB 1.069 C: 16 11.857 1.827 0.302 0.445 1.000 0.600 N 1.362 12 residues pruned to eliminate duplicates D: 33 13.383 1.768 0.439 0.392 0.906 0.531 CA 1.150 E: 7 9.743 1.973 0.249 0.796 1.000 0.167 CB 1.245 F: 8 4.501 1.674 -0.014 0.447 0.857 0.714 CB 1.269 G: 8 8.399 1.942 0.333 0.480 0.857 0.571 CA 1.460 8 residues pruned to eliminate duplicates H: 7 7.069 1.574 0.798 0.458 1.000 0.500 N 1.064 I: 16 15.028 2.033 0.251 0.692 0.933 0.533 CA 1.371 7 residues pruned to eliminate duplicates J: 21 11.527 1.775 0.269 0.483 0.800 0.350 CB 1.456 21 residues pruned to eliminate duplicates K: 8 5.225 1.646 0.160 0.698 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates L: 23 11.171 1.789 0.581 0.421 0.773 0.500 CA 1.182 20 residues pruned to eliminate duplicates M: 6 3.494 1.760 -0.136 0.553 0.800 0.600 CA 1.219 N: 17 8.292 1.742 0.477 0.345 0.812 0.562 CB 1.173 16 residues pruned to eliminate duplicates O: 12 6.901 1.774 0.628 0.307 0.727 0.455 CB 1.227 12 residues pruned to eliminate duplicates P: 7 4.136 1.694 0.084 0.469 1.000 0.833 CB 0.949 7 residues pruned to eliminate duplicates Q: 8 5.588 1.752 -0.132 0.778 1.000 1.000 CA 1.087 8 residues pruned to eliminate duplicates R: 7 4.012 1.559 0.846 0.487 0.667 0.500 CB 0.865 5 residues pruned to eliminate duplicates S: 10 6.659 1.869 0.589 0.416 1.000 0.444 CB 0.816 T: 7 2.244 1.442 0.719 0.530 0.833 0.833 CB 0.430 U: 11 13.750 1.868 0.415 0.835 1.000 0.600 CB 1.232 12 residues pruned to eliminate duplicates V: 20 12.634 1.857 0.646 0.426 0.789 0.632 CA 1.297 29 residues pruned to eliminate duplicates W: 17 6.806 1.709 0.368 0.353 0.875 0.688 CA 0.975 17 residues pruned to eliminate duplicates X: 10 5.004 1.594 0.260 0.452 0.778 0.333 CA 1.122 Y: 9 9.394 1.773 0.375 0.411 1.000 0.875 CA 1.496 Z: 6 3.469 1.429 0.215 0.689 1.000 0.800 CB 0.752 Z: 14 7.937 1.629 0.269 0.423 1.000 0.615 CA 1.154 14 residues pruned to eliminate duplicates Z: 9 3.012 1.461 0.362 0.261 0.625 0.500 C 1.126 Z: 7 4.473 1.687 -0.123 0.866 1.000 0.833 CB 0.903 7 residues pruned to eliminate duplicates Z: 16 17.091 1.935 0.600 0.686 0.933 0.667 CA 1.287 16 residues pruned to eliminate duplicates Z: 12 3.102 1.495 -0.052 0.529 0.909 0.455 CB 0.706 Z: 10 6.828 1.808 0.224 0.497 0.889 0.444 CA 1.160 11 residues pruned to eliminate duplicates Z: 10 5.929 1.639 0.449 0.323 0.778 0.333 CA 1.301 10 residues pruned to eliminate duplicates Z: 10 9.093 1.746 1.047 0.374 0.889 0.556 CA 1.092 10 residues pruned to eliminate duplicates Z: 14 6.238 1.509 0.170 0.497 0.846 0.538 CB 1.162 14 residues pruned to eliminate duplicates Z: 24 18.459 1.988 0.534 0.412 0.957 0.565 CA 1.447 14 residues pruned to eliminate duplicates Z: 8 7.492 1.414 0.764 0.665 1.000 0.143 CB 0.974 8 residues pruned to eliminate duplicates Z: 10 11.961 1.992 0.053 0.852 1.000 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 16 4.846 1.664 0.130 0.304 0.667 0.533 N 1.243 16 residues pruned to eliminate duplicates Z: 7 2.962 1.740 0.085 0.365 0.667 0.667 CB 1.110 Z: 6 5.801 1.393 0.771 0.742 0.800 0.200 N 1.059 6 residues pruned to eliminate duplicates Z: 7 2.280 1.616 0.190 0.365 0.833 0.667 CB 0.671 7 residues pruned to eliminate duplicates Z: 33 17.895 1.817 0.364 0.451 0.906 0.469 CA 1.482 33 residues pruned to eliminate duplicates Z: 17 12.365 1.885 0.313 0.496 0.812 0.375 N 1.544 17 residues pruned to eliminate duplicates Z: 7 7.162 1.513 0.438 0.778 1.000 0.667 O 1.052 Z: 6 3.385 1.454 0.362 0.485 1.000 0.600 CB 0.776 Z: 6 6.752 1.672 0.494 0.564 1.000 0.600 CB 1.136 5 residues pruned to eliminate duplicates Z: 8 2.255 1.334 0.532 0.071 0.714 0.286 N 1.021 Z: 32 14.257 1.715 0.389 0.359 0.903 0.452 CB 1.386 41 residues pruned to eliminate duplicates Z: 9 3.804 1.519 0.310 0.447 0.750 0.625 CA 0.951 9 residues pruned to eliminate duplicates Z: 12 5.255 1.652 0.267 0.429 0.727 0.364 CB 1.120 12 residues pruned to eliminate duplicates Z: 6 2.981 1.556 0.277 0.430 0.600 0.400 CB 1.202 Z: 8 2.772 1.411 0.217 0.214 0.857 0.429 N 0.997 Z: 10 6.554 1.333 0.562 0.740 0.889 0.556 O 0.952 10 residues pruned to eliminate duplicates Z: 7 3.759 1.749 0.497 0.351 0.833 0.333 CB 0.827 7 residues pruned to eliminate duplicates Z: 12 7.728 1.730 0.141 0.764 0.818 0.545 CA 1.141 12 residues pruned to eliminate duplicates Z: 8 2.504 1.452 -0.075 0.530 0.857 0.571 CB 0.798 8 residues pruned to eliminate duplicates Z: 16 8.892 1.862 0.306 0.351 0.800 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 11 9.624 1.504 0.660 0.846 0.900 0.600 CA 1.006 Z: 11 9.963 1.805 0.103 0.825 0.900 0.600 CA 1.327 11 residues pruned to eliminate duplicates Z: 7 3.024 1.235 0.773 0.720 0.667 0.667 CB 0.693 7 residues pruned to eliminate duplicates 6 1.827 1.443 0.658 0.404 0.800 0.400 N 0.472 ? Z: 12 3.757 1.614 0.157 0.340 0.818 0.545 N 0.883 12 residues pruned to eliminate duplicates Z: 6 4.353 1.611 0.926 0.597 0.600 0.400 CB 0.953 6 residues pruned to eliminate duplicates Z: 16 9.539 1.870 0.177 0.364 1.000 0.667 CA 1.295 16 residues pruned to eliminate duplicates Z: 6 2.128 1.382 0.399 0.399 0.600 0.600 CA 0.912 Z: 32 17.971 1.893 0.392 0.416 0.935 0.613 CA 1.430 32 residues pruned to eliminate duplicates Z: 6 4.094 1.457 0.349 0.815 1.000 1.000 CA 0.709 6 residues pruned to eliminate duplicates Z: 7 5.029 1.858 0.156 0.368 0.833 0.500 N 1.322 7 residues pruned to eliminate duplicates Z: 13 8.949 1.849 0.559 0.385 0.833 0.500 CA 1.215 13 residues pruned to eliminate duplicates 6 1.514 1.387 -0.212 0.352 1.000 0.800 N 0.727 ? Z: 22 18.377 1.965 0.630 0.442 1.000 0.619 CA 1.329 22 residues pruned to eliminate duplicates Z: 9 2.621 1.484 0.591 0.158 0.875 0.500 CB 0.681 Z: 9 8.760 1.610 0.962 0.513 0.750 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 27 18.184 1.910 0.522 0.427 0.923 0.692 CA 1.433 27 residues pruned to eliminate duplicates Z: 7 2.565 1.496 0.168 0.564 0.667 0.667 CA 0.845 Z: 6 2.028 1.356 0.297 0.299 1.000 0.600 CB 0.645 Z: 11 9.296 1.423 0.424 0.797 1.000 0.800 CA 1.118 11 residues pruned to eliminate duplicates Z: 6 4.786 1.393 0.806 0.322 1.000 0.600 CA 1.035 Z: 6 2.146 1.246 0.125 0.475 0.800 0.600 O 0.878 Using tripeptides from previous cycle as seeds Z: 10 7.648 1.857 0.481 0.382 0.889 0.222 CA 1.183 9 residues pruned to eliminate duplicates Z: 6 3.077 1.603 0.228 0.307 1.000 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 9 10.359 1.852 0.704 0.562 0.875 0.750 CA 1.249 9 residues pruned to eliminate duplicates Z: 7 5.189 1.715 1.080 0.347 0.667 0.500 N 1.052 7 residues pruned to eliminate duplicates Z: 24 14.557 1.945 0.350 0.549 0.826 0.522 CB 1.334 24 residues pruned to eliminate duplicates Z: 14 11.533 1.812 0.403 0.675 0.923 0.385 CB 1.160 14 residues pruned to eliminate duplicates Z: 17 19.331 2.022 0.694 0.667 0.875 0.625 CB 1.381 17 residues pruned to eliminate duplicates Z: 12 13.776 1.722 0.530 0.778 1.000 0.545 CA 1.233 13 residues pruned to eliminate duplicates Z: 12 13.209 1.706 0.553 0.840 0.909 0.455 CB 1.233 12 residues pruned to eliminate duplicates Z: 16 18.019 2.004 0.328 0.741 0.933 0.667 CB 1.510 16 residues pruned to eliminate duplicates Z: 23 14.117 1.895 0.427 0.475 0.864 0.500 CB 1.322 23 residues pruned to eliminate duplicates Z: 18 15.180 1.873 0.524 0.629 0.941 0.529 CB 1.214 18 residues pruned to eliminate duplicates Z: 20 13.901 1.977 0.351 0.556 0.842 0.474 CA 1.343 20 residues pruned to eliminate duplicates Z: 21 15.247 1.949 0.460 0.565 0.850 0.700 CA 1.324 21 residues pruned to eliminate duplicates Z: 17 14.810 1.964 0.429 0.661 0.812 0.500 CB 1.399 17 residues pruned to eliminate duplicates Z: 25 17.666 1.868 0.339 0.636 1.000 0.500 CB 1.269 24 residues pruned to eliminate duplicates Z: 9 5.367 1.570 0.438 0.402 0.875 0.875 CA 1.065 9 residues pruned to eliminate duplicates Z: 12 7.073 1.666 0.437 0.273 0.909 0.455 CB 1.268 18 residues pruned to eliminate duplicates Z: 6 2.664 1.713 0.104 0.294 0.800 0.600 CB 0.992 6 1.544 1.426 0.897 0.235 0.600 0.400 CA 0.579 ? Z: 7 4.762 1.432 0.583 0.458 0.833 0.333 CA 1.074 7 residues pruned to eliminate duplicates Z: 15 6.572 1.657 0.322 0.469 0.786 0.429 CA 1.053 15 residues pruned to eliminate duplicates Z: 11 7.062 1.739 0.257 0.539 0.900 0.500 CB 1.092 10 residues pruned to eliminate duplicates Z: 8 7.138 1.886 0.445 0.468 0.857 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 5.016 1.729 0.269 0.517 0.800 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 12 5.511 1.730 0.236 0.514 0.818 0.364 CB 0.937 12 residues pruned to eliminate duplicates Z: 10 4.791 1.844 0.276 0.477 0.778 0.333 CB 0.893 10 residues pruned to eliminate duplicates 6 1.610 1.865 0.204 0.561 0.600 0.400 CB 0.504 ? Z: 15 5.216 1.710 0.489 0.388 0.786 0.143 CB 0.785 15 residues pruned to eliminate duplicates Z: 24 13.740 1.947 0.438 0.552 0.739 0.478 CB 1.316 26 residues pruned to eliminate duplicates Z: 16 10.473 1.612 0.511 0.722 0.733 0.333 CB 1.239 16 residues pruned to eliminate duplicates Z: 9 5.993 1.537 0.409 0.559 0.750 0.250 CB 1.232 9 residues pruned to eliminate duplicates Z: 15 14.767 2.039 0.438 0.489 0.857 0.500 N 1.589 15 residues pruned to eliminate duplicates Z: 15 13.198 2.012 0.336 0.467 0.857 0.643 CB 1.583 15 residues pruned to eliminate duplicates Z: 21 12.159 1.764 0.512 0.424 0.800 0.650 CA 1.379 21 residues pruned to eliminate duplicates Z: 15 13.727 1.956 0.381 0.542 0.857 0.643 CA 1.520 15 residues pruned to eliminate duplicates Z: 18 11.590 1.910 0.200 0.424 0.882 0.529 CB 1.505 18 residues pruned to eliminate duplicates Z: 14 8.800 1.925 0.326 0.321 0.846 0.462 CB 1.376 14 residues pruned to eliminate duplicates Z: 18 11.234 1.956 0.139 0.438 0.882 0.529 CA 1.478 18 residues pruned to eliminate duplicates Z: 13 10.911 1.977 0.374 0.367 0.917 0.500 CA 1.459 13 residues pruned to eliminate duplicates Z: 26 12.868 1.771 0.368 0.471 0.880 0.520 CB 1.243 26 residues pruned to eliminate duplicates Z: 11 8.854 2.085 0.237 0.490 0.800 0.700 CA 1.371 11 residues pruned to eliminate duplicates Z: 26 14.692 1.843 0.462 0.355 0.920 0.560 CA 1.386 26 residues pruned to eliminate duplicates Z: 31 17.716 1.922 0.488 0.422 0.867 0.567 CA 1.416 31 residues pruned to eliminate duplicates Z: 21 13.528 1.838 0.481 0.426 0.950 0.400 CA 1.264 21 residues pruned to eliminate duplicates Z: 24 13.865 1.877 0.479 0.377 0.913 0.565 CA 1.300 24 residues pruned to eliminate duplicates Z: 19 12.128 1.969 0.316 0.383 0.944 0.722 CA 1.323 19 residues pruned to eliminate duplicates Z: 31 18.910 1.898 0.429 0.428 0.967 0.467 CA 1.419 31 residues pruned to eliminate duplicates Z: 32 19.710 1.920 0.523 0.427 0.968 0.516 CA 1.350 32 residues pruned to eliminate duplicates Z: 26 20.428 1.965 0.598 0.421 1.000 0.640 CB 1.413 26 residues pruned to eliminate duplicates Z: 29 19.892 1.950 0.517 0.496 0.929 0.571 CA 1.375 30 residues pruned to eliminate duplicates Z: 6 2.223 1.550 0.063 0.301 1.000 0.400 CA 0.753 6 residues pruned to eliminate duplicates Z: 38 21.489 1.935 0.532 0.502 0.865 0.541 CB 1.374 38 residues pruned to eliminate duplicates Z: 30 18.204 1.950 0.652 0.405 0.897 0.552 CA 1.294 30 residues pruned to eliminate duplicates Z: 29 19.290 1.946 0.561 0.394 0.964 0.643 CA 1.392 29 residues pruned to eliminate duplicates Z: 31 18.901 1.953 0.515 0.390 0.933 0.533 CB 1.404 31 residues pruned to eliminate duplicates Z: 9 6.950 1.556 0.619 0.491 0.875 0.750 CA 1.125 9 residues pruned to eliminate duplicates Z: 7 2.578 1.561 0.114 0.268 0.667 0.333 O 1.182 Z: 6 2.651 1.227 0.320 0.445 1.000 0.600 CB 0.774 6 residues pruned to eliminate duplicates Z: 9 6.265 1.685 0.567 0.276 1.000 0.250 CA 1.081 9 residues pruned to eliminate duplicates Z: 6 7.710 1.794 0.713 0.390 1.000 0.400 CA 1.260 6 residues pruned to eliminate duplicates Z: 15 9.223 1.762 0.523 0.347 0.929 0.286 CA 1.168 15 residues pruned to eliminate duplicates Z: 18 7.011 1.738 0.403 0.266 0.765 0.294 N 1.191 18 residues pruned to eliminate duplicates Z: 16 6.668 1.735 0.276 0.277 0.733 0.467 N 1.365 20 residues pruned to eliminate duplicates Z: 10 4.870 1.584 0.160 0.420 0.778 0.333 CB 1.234 10 residues pruned to eliminate duplicates Z: 23 10.506 1.734 0.263 0.314 0.909 0.409 CA 1.381 23 residues pruned to eliminate duplicates Z: 10 4.206 1.641 0.246 0.261 0.667 0.333 CA 1.352 10 residues pruned to eliminate duplicates Z: 7 3.405 1.694 0.041 0.297 0.833 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 9 8.149 1.568 0.318 0.772 1.000 0.750 N 1.096 9 residues pruned to eliminate duplicates Z: 13 7.981 1.661 0.400 0.511 0.833 0.667 N 1.175 13 residues pruned to eliminate duplicates Z: 11 8.207 1.542 0.682 0.473 0.900 0.600 CB 1.142 9 residues pruned to eliminate duplicates Z: 10 9.808 1.667 0.713 0.701 0.889 0.667 N 1.073 10 residues pruned to eliminate duplicates Z: 12 10.293 1.578 0.516 0.550 1.000 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 12 10.299 1.559 0.767 0.675 0.909 0.455 CB 1.055 12 residues pruned to eliminate duplicates Z: 6 3.539 1.717 0.000 0.510 0.800 0.800 N 1.142 6 residues pruned to eliminate duplicates Z: 8 4.452 1.579 0.161 0.464 0.857 0.714 N 1.111 8 residues pruned to eliminate duplicates Z: 8 4.549 1.555 -0.007 0.542 0.857 0.714 CA 1.247 8 residues pruned to eliminate duplicates Z: 10 4.436 1.570 0.176 0.371 0.778 0.556 N 1.182 10 residues pruned to eliminate duplicates 126 residues left after pruning, divided into chains as follows: A: 9 B: 25 C: 37 D: 55 CC for partial structure against native data = 22.10 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.367, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.408, Connect. = 0.639 for dens.mod. cycle 2 = 0.300, Contrast = 0.457, Connect. = 0.672 for dens.mod. cycle 3 = 0.300, Contrast = 0.442, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.437, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.431, Connect. = 0.671 for dens.mod. cycle 6 = 0.300, Contrast = 0.429, Connect. = 0.673 for dens.mod. cycle 7 = 0.300, Contrast = 0.427, Connect. = 0.674 for dens.mod. cycle 8 = 0.300, Contrast = 0.427, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.426, Connect. = 0.677 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1890 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.982 1.917 0.252 0.543 0.875 0.500 CB 1.597 B: 6 2.697 1.737 -0.035 0.336 0.800 0.400 N 1.076 C: 8 6.546 1.570 0.266 0.541 1.000 0.571 O 1.195 D: 8 4.365 1.752 -0.073 0.424 1.000 0.571 CB 1.099 E: 6 6.026 1.863 0.090 0.749 0.800 0.600 CB 1.328 F: 17 6.725 1.643 0.569 0.244 0.875 0.500 CB 1.001 6 residues pruned to eliminate duplicates G: 16 9.922 1.781 0.409 0.425 0.867 0.533 CB 1.275 H: 9 5.623 1.611 0.341 0.331 0.875 0.750 N 1.266 9 residues pruned to eliminate duplicates I: 8 6.684 1.848 0.347 0.501 0.714 0.571 CB 1.420 8 residues pruned to eliminate duplicates J: 9 6.621 1.623 0.682 0.464 0.750 0.500 CB 1.186 10 residues pruned to eliminate duplicates K: 15 5.035 1.433 0.392 0.261 0.714 0.357 CA 1.240 L: 13 9.410 1.855 0.402 0.361 0.917 0.500 CA 1.322 13 residues pruned to eliminate duplicates 6 0.705 1.514 0.291 0.578 0.600 0.400 CB 0.249 ? M: 7 6.902 1.765 0.377 0.781 0.833 0.667 N 1.086 6 residues pruned to eliminate duplicates N: 23 10.062 1.783 0.508 0.375 0.727 0.455 CB 1.254 23 residues pruned to eliminate duplicates O: 6 4.345 1.609 0.250 0.684 1.000 0.600 CA 0.816 6 residues pruned to eliminate duplicates P: 25 12.189 1.819 0.480 0.400 0.750 0.542 CA 1.368 12 residues pruned to eliminate duplicates Q: 16 13.188 1.894 0.373 0.648 0.867 0.600 CB 1.317 R: 7 8.185 1.618 0.569 0.614 0.833 0.500 CB 1.417 7 residues pruned to eliminate duplicates S: 12 6.372 1.641 0.566 0.425 0.909 0.364 CA 0.888 12 residues pruned to eliminate duplicates T: 12 11.094 1.701 0.549 0.806 1.000 0.636 CB 0.972 13 residues pruned to eliminate duplicates U: 15 11.197 1.986 0.154 0.461 0.857 0.500 CB 1.585 15 residues pruned to eliminate duplicates V: 10 10.412 1.831 0.114 0.848 1.000 0.778 CA 1.263 10 residues pruned to eliminate duplicates W: 11 6.919 1.737 0.242 0.422 0.900 0.300 CA 1.222 11 residues pruned to eliminate duplicates X: 6 6.113 1.768 0.128 0.667 1.000 0.600 N 1.174 6 residues pruned to eliminate duplicates Y: 12 13.007 1.981 0.437 0.614 0.909 0.727 CA 1.361 12 residues pruned to eliminate duplicates Z: 6 7.962 1.853 0.442 0.839 0.800 0.800 CB 1.244 6 residues pruned to eliminate duplicates Z: 8 4.240 1.746 0.115 0.297 0.857 0.429 CB 1.204 7 residues pruned to eliminate duplicates Z: 6 12.233 1.857 0.644 0.810 1.000 0.800 CA 1.368 7 residues pruned to eliminate duplicates Z: 13 7.838 1.661 0.338 0.500 0.917 0.500 CA 1.110 12 residues pruned to eliminate duplicates Z: 7 7.271 1.568 0.353 0.837 1.000 0.667 CB 1.046 8 residues pruned to eliminate duplicates Z: 9 5.813 1.766 0.116 0.422 0.875 0.625 N 1.292 8 residues pruned to eliminate duplicates 7 1.858 1.563 0.000 0.333 0.667 0.333 CB 0.873 ? Z: 30 19.646 1.927 0.466 0.500 0.897 0.552 CB 1.441 31 residues pruned to eliminate duplicates Z: 6 2.502 1.883 0.045 0.132 0.600 0.400 N 1.499 6 residues pruned to eliminate duplicates Z: 31 16.937 1.975 0.354 0.417 0.900 0.533 CA 1.402 31 residues pruned to eliminate duplicates Z: 6 6.561 1.525 0.372 0.808 1.000 0.800 CA 1.072 Z: 10 7.333 1.607 0.413 0.316 1.000 0.778 C 1.320 10 residues pruned to eliminate duplicates Z: 23 11.286 1.873 0.048 0.598 0.909 0.545 CB 1.228 23 residues pruned to eliminate duplicates Z: 17 10.824 1.889 0.272 0.522 0.812 0.500 CA 1.356 17 residues pruned to eliminate duplicates Z: 10 4.560 1.585 0.440 0.345 0.667 0.444 CB 1.182 5 residues pruned to eliminate duplicates Z: 9 3.009 1.379 -0.168 0.454 0.875 0.500 CB 1.112 9 residues pruned to eliminate duplicates Z: 14 5.523 1.510 0.128 0.364 0.846 0.462 CB 1.230 6 1.947 1.372 0.352 0.296 0.800 0.400 CB 0.737 ? Z: 13 4.516 1.503 0.289 0.215 0.833 0.500 CB 1.129 13 residues pruned to eliminate duplicates Z: 7 3.843 1.484 0.512 0.529 0.833 0.333 CB 0.815 Z: 7 4.228 1.317 0.415 0.563 1.000 0.667 N 0.871 Z: 12 8.950 1.805 0.191 0.564 0.909 0.545 CA 1.298 12 residues pruned to eliminate duplicates Z: 11 5.332 1.497 0.584 0.293 0.800 0.400 CA 1.121 11 residues pruned to eliminate duplicates Z: 7 6.805 1.728 0.149 0.794 1.000 0.667 CA 1.081 7 residues pruned to eliminate duplicates Z: 15 12.130 1.984 0.453 0.490 0.786 0.429 CB 1.446 15 residues pruned to eliminate duplicates Z: 7 3.951 1.417 0.510 0.401 0.833 0.333 N 1.004 Z: 23 16.770 1.996 0.541 0.467 0.909 0.636 CA 1.322 23 residues pruned to eliminate duplicates Z: 7 7.461 1.547 0.607 0.551 1.000 0.833 CA 1.167 7 residues pruned to eliminate duplicates Z: 7 2.903 1.394 0.115 0.414 0.833 0.667 CB 1.002 Z: 12 10.976 1.831 0.422 0.579 1.000 0.818 CA 1.177 11 residues pruned to eliminate duplicates 6 0.991 1.469 -0.139 0.814 1.000 0.600 CB 0.267 ? Z: 7 5.389 1.331 0.256 0.756 1.000 0.667 CB 1.048 Z: 12 8.245 1.951 0.337 0.364 0.909 0.364 CA 1.213 12 residues pruned to eliminate duplicates 6 1.055 1.289 0.332 0.300 0.400 0.400 C 0.859 ? Z: 23 9.014 1.718 0.154 0.445 0.818 0.636 CA 1.254 35 residues pruned to eliminate duplicates Z: 9 8.863 1.565 0.753 0.775 0.875 0.750 CB 1.024 Z: 8 3.456 1.423 0.243 0.398 0.857 0.429 N 0.959 6 1.422 1.191 0.015 0.269 0.800 0.400 N 0.855 ? Z: 13 6.715 1.558 0.527 0.463 0.917 0.417 N 0.923 15 residues pruned to eliminate duplicates Z: 10 5.535 1.731 0.096 0.523 0.778 0.333 CB 1.222 10 residues pruned to eliminate duplicates Z: 8 3.034 1.358 0.389 0.209 0.857 0.429 CA 1.000 6 1.237 1.208 -0.017 0.100 0.800 0.400 C 0.971 ? Z: 10 3.429 1.359 0.619 0.259 0.778 0.333 C 0.880 Z: 6 2.735 1.014 0.633 0.847 1.000 0.800 CB 0.549 Z: 10 5.076 1.511 0.479 0.394 0.778 0.333 CA 1.089 10 residues pruned to eliminate duplicates Z: 18 10.288 1.788 0.362 0.337 0.941 0.294 CA 1.300 14 residues pruned to eliminate duplicates Z: 9 2.993 1.453 0.080 0.332 0.875 0.625 CA 0.926 6 0.811 1.373 -0.099 0.100 0.800 0.400 CB 0.611 ? Z: 6 4.234 1.437 0.337 0.846 1.000 1.000 N 0.732 6 residues pruned to eliminate duplicates Z: 9 10.150 1.862 0.241 0.714 1.000 0.750 CA 1.279 9 residues pruned to eliminate duplicates Z: 10 2.462 1.233 -0.033 0.360 0.889 0.556 CB 0.901 Z: 10 8.613 1.666 0.560 0.764 0.889 0.667 CA 0.984 9 residues pruned to eliminate duplicates Z: 8 5.035 1.918 0.105 0.272 1.000 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 21 10.044 1.767 0.333 0.371 0.950 0.500 CB 1.152 21 residues pruned to eliminate duplicates Z: 36 18.249 1.824 0.577 0.380 0.914 0.486 CB 1.333 46 residues pruned to eliminate duplicates Z: 7 5.284 1.637 0.460 0.581 0.833 0.667 CA 1.002 6 1.307 1.235 -0.092 0.508 0.800 0.400 N 0.647 ? Z: 8 9.059 1.630 0.459 0.714 1.000 0.571 CB 1.185 Z: 6 3.294 1.689 0.266 0.286 1.000 0.600 CA 0.877 6 residues pruned to eliminate duplicates 6 1.880 1.114 0.192 0.478 1.000 0.600 N 0.647 ? Z: 7 6.065 1.521 0.537 0.643 0.833 0.667 CA 1.113 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 11.163 1.873 0.707 0.489 1.000 0.375 CA 1.248 Z: 6 3.036 1.405 0.556 0.338 1.000 0.600 CA 0.741 6 residues pruned to eliminate duplicates Z: 10 6.040 1.831 0.553 0.376 0.778 0.333 CB 1.039 10 residues pruned to eliminate duplicates Z: 11 7.789 1.894 0.338 0.427 0.900 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 18 14.425 1.898 0.512 0.646 0.824 0.765 CA 1.292 18 residues pruned to eliminate duplicates Z: 18 18.200 1.909 0.664 0.640 0.882 0.529 CB 1.380 17 residues pruned to eliminate duplicates Z: 11 6.685 1.802 0.689 0.425 0.700 0.500 CA 1.073 11 residues pruned to eliminate duplicates Z: 12 13.944 2.001 0.798 0.533 0.818 0.545 CB 1.382 12 residues pruned to eliminate duplicates Z: 17 15.492 1.903 0.536 0.694 0.938 0.688 CB 1.184 17 residues pruned to eliminate duplicates Z: 19 13.889 1.832 0.504 0.614 0.944 0.611 CB 1.129 19 residues pruned to eliminate duplicates Z: 18 14.443 1.936 0.361 0.663 0.824 0.647 CB 1.387 18 residues pruned to eliminate duplicates Z: 18 14.883 1.890 0.433 0.617 0.882 0.412 CA 1.352 18 residues pruned to eliminate duplicates Z: 18 16.191 1.862 0.495 0.697 0.941 0.588 CB 1.252 18 residues pruned to eliminate duplicates Z: 16 19.508 1.980 0.609 0.744 0.933 0.667 CB 1.362 16 residues pruned to eliminate duplicates Z: 26 14.418 1.858 0.377 0.515 0.880 0.520 CB 1.262 28 residues pruned to eliminate duplicates Z: 10 9.782 1.941 0.462 0.847 0.778 0.444 CB 1.097 10 residues pruned to eliminate duplicates Z: 17 18.462 1.922 0.582 0.672 1.000 0.562 CB 1.295 17 residues pruned to eliminate duplicates Z: 12 5.628 1.815 0.079 0.441 1.000 0.545 CB 0.921 12 residues pruned to eliminate duplicates Z: 16 16.014 1.993 0.320 0.687 0.933 0.533 CB 1.418 16 residues pruned to eliminate duplicates Z: 24 14.804 1.890 0.422 0.563 0.870 0.435 CB 1.243 24 residues pruned to eliminate duplicates Z: 9 4.862 1.734 0.205 0.462 0.875 0.500 CB 0.978 9 residues pruned to eliminate duplicates Z: 8 8.235 1.899 0.356 0.434 1.000 0.429 N 1.294 8 residues pruned to eliminate duplicates Z: 8 5.688 1.638 0.147 0.605 1.000 0.429 CB 1.035 8 residues pruned to eliminate duplicates Z: 12 6.250 1.549 0.725 0.411 0.818 0.636 CB 0.946 12 residues pruned to eliminate duplicates Z: 8 6.758 1.777 0.434 0.505 1.000 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 8 6.383 1.704 0.605 0.538 0.857 0.571 CB 0.991 8 residues pruned to eliminate duplicates Z: 7 7.364 1.768 0.296 0.703 1.000 0.500 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 8.281 1.739 0.215 0.774 1.000 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 18 5.809 1.529 0.412 0.356 0.765 0.294 CB 0.997 16 residues pruned to eliminate duplicates Z: 8 9.089 1.849 0.312 0.835 1.000 0.286 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 6.953 1.954 0.313 0.822 0.833 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 19 12.330 1.997 0.326 0.429 0.722 0.444 N 1.636 19 residues pruned to eliminate duplicates Z: 26 14.740 1.881 0.470 0.505 0.840 0.320 CB 1.262 31 residues pruned to eliminate duplicates Z: 7 5.055 1.820 0.170 0.638 0.667 0.333 CB 1.278 7 residues pruned to eliminate duplicates Z: 15 16.586 2.069 0.522 0.455 0.929 0.571 CA 1.587 15 residues pruned to eliminate duplicates Z: 17 10.782 1.946 0.251 0.398 0.875 0.375 CB 1.409 17 residues pruned to eliminate duplicates Z: 20 11.404 1.926 0.337 0.324 0.842 0.316 CB 1.464 20 residues pruned to eliminate duplicates Z: 15 11.150 2.051 0.229 0.402 0.857 0.429 CB 1.530 15 residues pruned to eliminate duplicates Z: 14 12.120 2.044 0.276 0.451 0.846 0.615 CA 1.601 14 residues pruned to eliminate duplicates Z: 16 12.282 1.995 0.347 0.421 0.800 0.467 CA 1.601 16 residues pruned to eliminate duplicates Z: 23 12.748 1.985 0.188 0.522 0.773 0.455 CB 1.460 23 residues pruned to eliminate duplicates Z: 18 10.148 1.916 0.304 0.424 0.824 0.471 CB 1.295 18 residues pruned to eliminate duplicates Z: 17 12.918 2.011 0.491 0.458 0.750 0.562 CB 1.500 39 residues pruned to eliminate duplicates Z: 17 13.772 2.012 0.480 0.420 0.812 0.375 CB 1.547 17 residues pruned to eliminate duplicates Z: 11 6.262 1.716 0.553 0.233 0.900 0.500 CA 1.126 11 residues pruned to eliminate duplicates Z: 27 19.532 1.994 0.534 0.377 0.962 0.577 CA 1.485 27 residues pruned to eliminate duplicates Z: 28 15.431 1.911 0.364 0.389 0.963 0.556 CB 1.330 28 residues pruned to eliminate duplicates Z: 22 17.645 1.956 0.442 0.502 0.952 0.667 CA 1.430 22 residues pruned to eliminate duplicates Z: 23 15.938 2.027 0.319 0.449 0.955 0.591 CA 1.403 23 residues pruned to eliminate duplicates Z: 31 21.162 2.002 0.528 0.439 0.900 0.533 CA 1.495 31 residues pruned to eliminate duplicates Z: 31 20.092 1.980 0.464 0.439 0.900 0.500 CA 1.497 31 residues pruned to eliminate duplicates Z: 7 2.379 1.418 0.839 0.342 0.667 0.500 CA 0.663 7 residues pruned to eliminate duplicates Z: 32 22.754 1.973 0.592 0.442 0.935 0.548 CA 1.476 31 residues pruned to eliminate duplicates Z: 6 5.324 1.543 0.283 0.483 1.000 0.800 CB 1.224 6 residues pruned to eliminate duplicates Z: 31 18.312 1.999 0.438 0.401 0.900 0.500 CA 1.435 31 residues pruned to eliminate duplicates Z: 25 18.165 2.023 0.484 0.388 0.958 0.625 CA 1.452 27 residues pruned to eliminate duplicates Z: 6 5.381 1.643 0.275 0.440 1.000 1.000 CA 1.222 6 residues pruned to eliminate duplicates Z: 30 18.526 2.011 0.376 0.398 0.931 0.552 CA 1.488 30 residues pruned to eliminate duplicates Z: 30 17.013 2.020 0.339 0.393 0.862 0.552 CA 1.518 30 residues pruned to eliminate duplicates Z: 14 8.326 1.800 0.418 0.332 0.846 0.462 N 1.284 10 residues pruned to eliminate duplicates Z: 8 10.584 1.641 0.833 0.588 1.000 1.000 CA 1.221 8 residues pruned to eliminate duplicates Z: 13 8.656 1.911 0.495 0.306 0.750 0.583 CA 1.447 13 residues pruned to eliminate duplicates Z: 17 8.959 1.802 0.560 0.261 0.812 0.500 CA 1.288 17 residues pruned to eliminate duplicates Z: 12 7.474 1.804 0.679 0.311 0.727 0.455 CA 1.261 12 residues pruned to eliminate duplicates Z: 16 9.060 1.807 0.562 0.289 0.800 0.533 N 1.313 16 residues pruned to eliminate duplicates Z: 16 8.923 1.914 0.712 0.237 0.733 0.400 CB 1.301 16 residues pruned to eliminate duplicates Z: 8 4.966 1.937 0.601 0.220 0.571 0.143 CA 1.471 8 residues pruned to eliminate duplicates Z: 9 6.516 1.868 0.552 0.330 0.625 0.375 CA 1.532 9 residues pruned to eliminate duplicates Z: 36 15.830 1.824 0.500 0.371 0.829 0.543 CA 1.355 36 residues pruned to eliminate duplicates Z: 30 13.219 1.761 0.567 0.342 0.793 0.552 CA 1.331 30 residues pruned to eliminate duplicates Z: 31 15.245 1.871 0.466 0.368 0.833 0.567 CA 1.403 31 residues pruned to eliminate duplicates Z: 14 7.995 1.791 0.381 0.465 0.846 0.538 CA 1.099 14 residues pruned to eliminate duplicates Z: 23 13.344 1.919 0.506 0.403 0.818 0.455 CA 1.332 23 residues pruned to eliminate duplicates Z: 18 11.360 1.741 0.655 0.400 0.882 0.471 CB 1.204 18 residues pruned to eliminate duplicates Z: 28 13.695 1.841 0.503 0.356 0.889 0.481 CA 1.252 28 residues pruned to eliminate duplicates Z: 18 12.906 1.871 0.445 0.415 0.882 0.471 CB 1.433 18 residues pruned to eliminate duplicates Z: 10 9.196 1.860 0.226 0.582 0.889 0.556 CA 1.398 10 residues pruned to eliminate duplicates Z: 18 8.913 1.718 0.491 0.408 0.824 0.588 CA 1.129 18 residues pruned to eliminate duplicates Z: 19 12.030 1.850 0.474 0.427 0.833 0.556 CA 1.347 19 residues pruned to eliminate duplicates Z: 20 15.429 1.843 0.665 0.475 0.947 0.737 CA 1.249 20 residues pruned to eliminate duplicates Z: 25 11.186 1.807 0.392 0.365 0.833 0.583 CA 1.259 25 residues pruned to eliminate duplicates Z: 17 13.225 1.811 0.440 0.517 0.875 0.688 CA 1.425 17 residues pruned to eliminate duplicates Z: 8 8.213 1.727 0.797 0.401 0.857 0.571 CA 1.294 8 residues pruned to eliminate duplicates Z: 20 8.414 1.734 0.461 0.240 0.789 0.368 CA 1.303 25 residues pruned to eliminate duplicates Z: 6 2.745 1.306 0.254 0.338 1.000 0.600 CA 0.894 6 residues pruned to eliminate duplicates Z: 19 8.115 1.721 0.488 0.298 0.833 0.444 CA 1.122 19 residues pruned to eliminate duplicates Z: 23 8.497 1.696 0.367 0.254 0.818 0.364 CA 1.268 23 residues pruned to eliminate duplicates Z: 17 6.603 1.657 0.478 0.284 0.812 0.438 CB 1.058 17 residues pruned to eliminate duplicates Z: 12 6.134 1.745 0.464 0.319 0.727 0.182 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 7.060 1.567 0.399 0.525 1.000 0.444 N 1.046 10 residues pruned to eliminate duplicates Z: 9 3.971 1.679 0.295 0.220 0.875 0.375 CB 1.024 9 residues pruned to eliminate duplicates Z: 15 7.124 1.627 0.480 0.208 0.857 0.429 CA 1.303 15 residues pruned to eliminate duplicates Z: 12 6.395 1.743 0.274 0.297 0.909 0.455 CB 1.199 12 residues pruned to eliminate duplicates Z: 10 4.129 1.826 0.205 0.236 0.667 0.444 CA 1.275 10 residues pruned to eliminate duplicates Z: 14 5.919 1.670 0.499 0.252 0.692 0.385 CB 1.260 14 residues pruned to eliminate duplicates Z: 6 3.742 1.690 0.411 0.327 0.600 0.600 N 1.415 6 residues pruned to eliminate duplicates Z: 14 9.859 1.636 0.469 0.608 0.846 0.692 CA 1.214 21 residues pruned to eliminate duplicates Z: 11 12.370 1.685 0.728 0.677 0.900 0.600 N 1.268 12 residues pruned to eliminate duplicates Z: 12 8.051 1.466 0.200 0.814 0.909 0.545 N 1.155 12 residues pruned to eliminate duplicates Z: 18 9.574 1.585 0.407 0.451 0.882 0.412 CA 1.241 16 residues pruned to eliminate duplicates Z: 9 9.677 1.713 0.894 0.705 0.750 0.375 CA 1.167 9 residues pruned to eliminate duplicates Z: 7 5.591 1.715 0.226 0.349 1.000 0.667 CA 1.278 7 residues pruned to eliminate duplicates Z: 7 6.040 1.715 0.223 0.412 1.000 0.667 CA 1.289 7 residues pruned to eliminate duplicates Z: 6 5.100 1.569 0.416 0.409 1.000 0.600 N 1.129 6 residues pruned to eliminate duplicates Z: 10 5.680 1.597 0.403 0.399 0.778 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 13 8.931 1.662 0.642 0.501 0.750 0.583 CB 1.258 13 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 9 B: 25 C: 36 D: 55 CC for partial structure against native data = 19.76 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.354, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.393, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.670 for dens.mod. cycle 3 = 0.300, Contrast = 0.431, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.668 for dens.mod. cycle 5 = 0.300, Contrast = 0.422, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.421, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.421, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.421, Connect. = 0.675 for dens.mod. cycle 9 = 0.300, Contrast = 0.421, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1878 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 8.521 1.872 0.496 0.269 0.846 0.538 CB 1.297 B: 13 7.990 1.749 0.432 0.419 0.833 0.417 CB 1.202 C: 8 4.265 1.693 -0.135 0.433 1.000 0.714 CB 1.180 D: 18 9.261 1.769 0.455 0.254 0.882 0.471 CA 1.312 14 residues pruned to eliminate duplicates E: 6 4.751 1.649 0.053 0.523 1.000 0.800 CA 1.196 F: 6 7.192 1.672 0.215 0.847 1.000 0.800 C 1.175 G: 8 8.195 1.858 0.094 0.806 0.857 0.429 CB 1.360 6 residues pruned to eliminate duplicates H: 23 13.967 1.873 0.576 0.512 0.773 0.545 CB 1.290 13 residues pruned to eliminate duplicates I: 10 5.699 1.764 -0.026 0.532 0.889 0.444 N 1.206 J: 12 6.862 1.745 0.275 0.314 0.909 0.455 CB 1.256 K: 7 4.648 1.710 0.255 0.472 0.833 0.500 N 1.092 L: 6 4.339 1.478 0.306 0.773 1.000 0.600 CB 0.789 M: 7 7.759 2.010 0.144 0.557 1.000 0.667 CB 1.304 7 residues pruned to eliminate duplicates N: 26 17.233 1.843 0.489 0.463 0.920 0.560 CA 1.417 13 residues pruned to eliminate duplicates O: 24 9.826 1.729 0.238 0.428 0.826 0.565 CB 1.248 31 residues pruned to eliminate duplicates P: 10 7.037 1.762 0.070 0.746 0.889 0.667 CB 1.124 Q: 11 14.505 1.869 0.286 0.857 1.000 0.700 CA 1.406 10 residues pruned to eliminate duplicates R: 12 11.285 1.711 0.389 0.808 0.909 0.545 CB 1.204 12 residues pruned to eliminate duplicates S: 8 4.365 1.650 0.338 0.609 0.857 0.429 CB 0.786 8 residues pruned to eliminate duplicates T: 8 5.501 1.704 0.425 0.541 0.857 0.286 CB 0.959 8 residues pruned to eliminate duplicates U: 17 8.266 1.810 0.266 0.374 0.875 0.812 CA 1.179 17 residues pruned to eliminate duplicates V: 17 16.872 1.937 0.302 0.686 1.000 0.688 CB 1.411 12 residues pruned to eliminate duplicates W: 11 5.566 1.621 0.528 0.281 0.800 0.400 CB 1.137 10 residues pruned to eliminate duplicates 6 1.749 1.622 0.490 0.471 0.600 0.400 CB 0.556 ? X: 6 3.402 1.399 0.683 0.292 0.800 0.400 CA 1.020 Y: 6 2.396 1.568 0.430 0.369 1.000 0.600 CB 0.550 6 residues pruned to eliminate duplicates Z: 29 21.139 2.010 0.460 0.457 0.964 0.571 CA 1.476 23 residues pruned to eliminate duplicates Z: 7 8.106 1.659 0.377 0.522 1.000 0.667 CB 1.417 7 residues pruned to eliminate duplicates Z: 8 7.130 1.934 0.151 0.526 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 10 7.279 1.380 0.675 0.768 0.889 0.667 CB 0.931 8 residues pruned to eliminate duplicates Z: 21 11.888 1.810 0.574 0.442 0.750 0.300 N 1.321 21 residues pruned to eliminate duplicates Z: 10 9.562 1.964 0.588 0.529 0.889 0.778 CA 1.118 10 residues pruned to eliminate duplicates Z: 32 15.923 1.866 0.390 0.402 0.903 0.516 CB 1.352 32 residues pruned to eliminate duplicates Z: 19 13.777 1.852 0.496 0.453 0.889 0.556 CA 1.384 19 residues pruned to eliminate duplicates Z: 8 4.198 1.536 0.079 0.596 0.714 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 9 6.449 1.672 0.078 0.469 1.000 0.625 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 3.905 1.599 0.267 0.284 0.857 0.429 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 3.681 1.552 0.203 0.394 1.000 0.400 CB 0.986 Z: 6 5.953 1.719 0.849 0.409 0.800 0.600 CA 1.151 Z: 7 10.877 1.737 0.822 0.806 0.833 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 21 11.894 1.764 0.413 0.429 0.900 0.550 N 1.277 18 residues pruned to eliminate duplicates Z: 36 20.460 1.958 0.388 0.501 0.857 0.514 CB 1.483 38 residues pruned to eliminate duplicates Z: 6 2.491 1.395 0.235 0.683 0.600 0.600 CB 0.911 Z: 15 5.466 1.684 0.324 0.295 0.929 0.429 CB 0.888 15 residues pruned to eliminate duplicates Z: 9 8.408 1.667 0.732 0.697 0.750 0.375 CA 1.147 Z: 12 12.350 1.823 0.465 0.821 0.818 0.727 CA 1.291 11 residues pruned to eliminate duplicates Z: 6 6.614 2.019 -0.001 0.844 0.800 0.800 CA 1.364 6 residues pruned to eliminate duplicates Z: 15 10.844 1.952 0.255 0.447 0.857 0.429 CA 1.458 15 residues pruned to eliminate duplicates Z: 11 8.975 1.761 0.059 0.829 0.900 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 6 5.243 1.721 0.128 0.690 1.000 0.800 CA 1.015 6 residues pruned to eliminate duplicates Z: 11 9.224 1.872 0.118 0.826 0.800 0.800 CA 1.314 11 residues pruned to eliminate duplicates Z: 10 2.990 1.473 0.317 0.353 0.889 0.667 CA 0.678 Z: 13 8.702 1.704 0.343 0.532 0.833 0.500 CB 1.276 13 residues pruned to eliminate duplicates Z: 25 16.838 1.910 0.571 0.393 0.917 0.625 CA 1.399 25 residues pruned to eliminate duplicates Z: 7 5.749 1.659 0.114 0.780 0.833 0.333 CA 1.190 7 residues pruned to eliminate duplicates Z: 10 6.686 1.829 0.239 0.583 0.778 0.778 CA 1.168 10 residues pruned to eliminate duplicates Z: 9 3.991 1.601 0.113 0.382 0.750 0.500 O 1.198 15 residues pruned to eliminate duplicates Z: 9 5.281 1.653 0.241 0.457 0.750 0.500 CB 1.269 5 residues pruned to eliminate duplicates Z: 6 2.655 1.249 0.300 0.732 1.000 0.600 CB 0.594 6 residues pruned to eliminate duplicates 7 1.762 1.315 0.310 0.259 0.667 0.500 CA 0.826 ? Z: 6 7.121 1.798 0.233 0.652 1.000 0.600 CA 1.247 6 residues pruned to eliminate duplicates Z: 7 2.584 1.395 0.471 0.215 0.667 0.333 C 1.078 6 residues pruned to eliminate duplicates Z: 8 6.680 1.464 0.615 0.804 1.000 0.571 CB 0.818 7 residues pruned to eliminate duplicates Z: 8 7.004 1.774 0.306 0.795 0.857 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 17 13.161 1.910 0.498 0.478 0.875 0.438 CB 1.344 17 residues pruned to eliminate duplicates Z: 8 7.341 1.345 0.672 0.779 1.000 0.571 O 0.964 8 residues pruned to eliminate duplicates Z: 12 4.693 1.531 0.331 0.288 1.000 0.455 CB 0.881 Z: 11 8.413 1.749 0.461 0.536 1.000 0.300 CB 1.005 12 residues pruned to eliminate duplicates Z: 23 14.824 1.804 0.471 0.511 0.909 0.500 CB 1.296 23 residues pruned to eliminate duplicates Z: 12 10.753 1.652 0.643 0.505 0.909 0.636 CB 1.306 12 residues pruned to eliminate duplicates Z: 9 3.082 1.300 0.439 0.301 0.750 0.375 CA 0.969 9 residues pruned to eliminate duplicates Z: 10 4.440 1.561 0.457 0.327 0.667 0.556 N 1.180 10 residues pruned to eliminate duplicates Z: 10 5.710 1.702 0.159 0.465 0.889 0.556 N 1.125 10 residues pruned to eliminate duplicates Z: 24 15.236 1.981 0.371 0.394 0.913 0.522 CA 1.433 24 residues pruned to eliminate duplicates Z: 12 5.985 1.692 0.458 0.320 0.818 0.636 CA 1.091 12 residues pruned to eliminate duplicates Z: 10 7.498 1.737 0.618 0.614 0.778 0.667 CA 1.027 10 residues pruned to eliminate duplicates Z: 6 2.330 1.188 0.241 0.368 0.800 0.400 O 1.017 Z: 6 2.316 1.750 -0.321 0.670 0.600 0.400 N 1.240 Z: 6 6.088 1.277 0.684 0.787 1.000 0.800 CA 0.984 6 residues pruned to eliminate duplicates Z: 7 6.236 1.640 0.397 0.450 1.000 0.667 CA 1.169 Z: 12 12.787 1.698 0.569 0.818 1.000 0.727 CA 1.098 12 residues pruned to eliminate duplicates Z: 15 12.698 1.799 0.385 0.500 1.000 0.786 CA 1.362 15 residues pruned to eliminate duplicates Z: 10 3.172 1.579 0.069 0.350 0.889 0.444 CB 0.829 Z: 7 3.541 1.212 1.101 0.369 0.833 0.667 CA 0.784 Z: 9 7.351 1.481 0.471 0.803 0.875 0.625 CA 1.047 9 residues pruned to eliminate duplicates Z: 6 4.835 1.481 0.709 0.641 0.800 0.600 CA 0.936 6 residues pruned to eliminate duplicates Z: 7 6.296 1.921 0.008 0.815 0.667 0.333 CB 1.514 7 residues pruned to eliminate duplicates Z: 10 7.817 1.819 0.545 0.851 1.000 0.556 CB 0.686 10 residues pruned to eliminate duplicates 8 1.289 1.452 0.339 0.230 0.714 0.286 CB 0.481 ? Using tripeptides from previous cycle as seeds Z: 6 6.790 1.704 0.606 0.405 1.000 0.000 CA 1.226 8 residues pruned to eliminate duplicates 6 1.952 1.501 0.725 0.258 0.800 0.800 CA 0.556 ? Z: 13 9.863 1.911 0.222 0.670 0.833 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 21 14.475 1.895 0.417 0.511 0.900 0.650 CA 1.324 21 residues pruned to eliminate duplicates Z: 17 18.024 1.937 0.475 0.712 0.938 0.812 CA 1.387 17 residues pruned to eliminate duplicates Z: 11 13.649 1.852 0.331 0.839 1.000 0.400 CB 1.308 12 residues pruned to eliminate duplicates Z: 11 15.953 1.865 0.453 0.848 1.000 0.700 CB 1.381 11 residues pruned to eliminate duplicates Z: 11 10.894 1.851 0.312 0.856 0.800 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 17 14.415 1.900 0.521 0.691 0.938 0.750 CA 1.116 17 residues pruned to eliminate duplicates Z: 16 18.867 1.965 0.527 0.759 0.933 0.733 CA 1.382 15 residues pruned to eliminate duplicates Z: 12 11.047 1.755 0.424 0.757 0.909 0.364 CA 1.166 12 residues pruned to eliminate duplicates Z: 18 10.518 1.874 0.246 0.629 0.882 0.647 CA 1.096 18 residues pruned to eliminate duplicates Z: 18 18.807 1.938 0.573 0.737 0.941 0.647 N 1.286 18 residues pruned to eliminate duplicates Z: 25 18.034 1.914 0.392 0.626 0.917 0.542 CB 1.339 35 residues pruned to eliminate duplicates Z: 6 3.525 1.355 0.574 0.397 1.000 0.800 O 0.824 6 residues pruned to eliminate duplicates Z: 14 6.092 1.629 0.335 0.417 0.769 0.385 CA 1.101 14 residues pruned to eliminate duplicates Z: 7 8.424 1.895 0.210 0.763 0.833 0.500 CB 1.425 7 residues pruned to eliminate duplicates Z: 10 7.186 1.547 0.298 0.818 0.778 0.444 CB 1.164 10 residues pruned to eliminate duplicates Z: 13 6.976 1.723 0.158 0.420 0.917 0.250 CB 1.197 13 residues pruned to eliminate duplicates Z: 9 10.845 1.959 0.245 0.619 1.000 0.375 CB 1.405 9 residues pruned to eliminate duplicates Z: 11 6.072 1.834 0.242 0.550 0.900 0.300 CB 0.893 11 residues pruned to eliminate duplicates Z: 24 15.755 2.038 0.337 0.533 0.826 0.478 CB 1.413 24 residues pruned to eliminate duplicates Z: 13 7.805 1.909 0.422 0.645 0.583 0.250 CB 1.242 13 residues pruned to eliminate duplicates Z: 19 7.769 1.916 0.216 0.354 0.667 0.389 CB 1.381 19 residues pruned to eliminate duplicates Z: 21 12.126 1.864 0.547 0.445 0.850 0.350 CB 1.171 21 residues pruned to eliminate duplicates Z: 22 8.078 1.842 0.400 0.356 0.619 0.333 CB 1.290 22 residues pruned to eliminate duplicates Z: 17 12.803 1.938 0.483 0.409 0.875 0.250 CB 1.400 17 residues pruned to eliminate duplicates Z: 17 9.111 1.979 0.283 0.389 0.750 0.438 CB 1.346 17 residues pruned to eliminate duplicates Z: 17 11.282 1.933 0.168 0.410 0.938 0.312 CB 1.464 17 residues pruned to eliminate duplicates Z: 17 12.750 1.945 0.461 0.429 0.812 0.500 CB 1.486 17 residues pruned to eliminate duplicates Z: 42 15.777 1.827 0.399 0.351 0.829 0.415 CB 1.366 42 residues pruned to eliminate duplicates Z: 15 12.224 2.037 0.449 0.477 0.786 0.429 CB 1.441 15 residues pruned to eliminate duplicates Z: 23 15.052 1.941 0.465 0.441 0.818 0.636 CA 1.465 23 residues pruned to eliminate duplicates Z: 17 13.614 2.050 0.439 0.466 0.812 0.438 CB 1.469 17 residues pruned to eliminate duplicates Z: 28 20.326 2.052 0.534 0.433 0.889 0.519 CA 1.499 28 residues pruned to eliminate duplicates Z: 7 2.759 1.692 0.263 0.155 1.000 0.167 CB 0.805 7 residues pruned to eliminate duplicates Z: 31 15.987 1.927 0.331 0.469 0.833 0.500 CA 1.410 31 residues pruned to eliminate duplicates Z: 34 18.831 1.956 0.416 0.390 0.879 0.455 CA 1.513 34 residues pruned to eliminate duplicates Z: 35 24.720 2.039 0.524 0.489 0.882 0.500 CB 1.562 37 residues pruned to eliminate duplicates Z: 7 7.420 1.665 0.954 0.501 1.000 0.500 CA 0.930 7 residues pruned to eliminate duplicates Z: 30 21.812 2.046 0.466 0.470 0.897 0.621 CA 1.554 30 residues pruned to eliminate duplicates Z: 28 21.924 2.041 0.503 0.462 0.963 0.630 CA 1.484 28 residues pruned to eliminate duplicates Z: 29 21.596 2.045 0.498 0.435 0.929 0.536 CA 1.534 29 residues pruned to eliminate duplicates Z: 25 17.545 2.049 0.475 0.447 0.875 0.583 CA 1.429 25 residues pruned to eliminate duplicates Z: 26 16.777 1.998 0.372 0.447 0.920 0.680 CA 1.404 26 residues pruned to eliminate duplicates Z: 30 22.330 2.013 0.554 0.448 0.931 0.552 CB 1.503 30 residues pruned to eliminate duplicates Z: 36 17.473 1.918 0.479 0.371 0.829 0.400 CA 1.443 36 residues pruned to eliminate duplicates Z: 7 4.055 1.696 -0.060 0.416 1.000 0.333 CA 1.133 7 residues pruned to eliminate duplicates Z: 31 16.280 1.970 0.355 0.401 0.900 0.500 CA 1.373 31 residues pruned to eliminate duplicates Z: 10 4.628 1.656 0.366 0.131 0.889 0.333 CA 1.215 10 residues pruned to eliminate duplicates Z: 12 6.003 1.666 0.477 0.227 0.818 0.364 CA 1.237 13 residues pruned to eliminate duplicates Z: 6 3.770 1.606 0.212 0.428 0.800 0.600 CA 1.167 6 residues pruned to eliminate duplicates Z: 8 4.740 1.811 0.461 0.174 0.857 0.143 CA 1.173 8 residues pruned to eliminate duplicates Z: 27 13.596 1.841 0.415 0.446 0.846 0.615 CA 1.278 27 residues pruned to eliminate duplicates Z: 11 7.752 1.777 0.576 0.356 0.900 0.400 CA 1.136 11 residues pruned to eliminate duplicates Z: 11 8.130 1.743 0.565 0.283 1.000 0.500 CA 1.204 11 residues pruned to eliminate duplicates Z: 10 6.884 1.757 0.567 0.332 0.889 0.444 CA 1.127 10 residues pruned to eliminate duplicates Z: 13 7.358 1.914 0.467 0.294 0.667 0.500 N 1.429 13 residues pruned to eliminate duplicates Z: 17 6.454 1.718 0.545 0.242 0.688 0.500 CA 1.192 15 residues pruned to eliminate duplicates Z: 6 5.546 1.725 0.701 0.291 1.000 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 11 6.462 1.833 0.677 0.216 0.800 0.200 CB 1.161 11 residues pruned to eliminate duplicates Z: 7 2.029 1.777 0.445 0.083 0.833 0.500 CB 0.664 7 residues pruned to eliminate duplicates Z: 8 3.645 1.658 0.551 0.345 0.571 0.143 CB 1.110 Z: 6 2.618 1.463 0.634 0.266 0.800 0.400 CA 0.799 6 residues pruned to eliminate duplicates Z: 24 15.606 1.815 0.548 0.461 0.957 0.478 CA 1.261 24 residues pruned to eliminate duplicates Z: 8 6.489 1.688 0.761 0.452 0.714 0.571 N 1.214 8 residues pruned to eliminate duplicates Z: 14 9.381 1.831 0.170 0.530 0.846 0.769 CA 1.393 14 residues pruned to eliminate duplicates Z: 19 14.958 1.955 0.424 0.434 0.889 0.389 N 1.526 27 residues pruned to eliminate duplicates Z: 26 13.860 1.844 0.522 0.365 0.880 0.440 CA 1.297 26 residues pruned to eliminate duplicates Z: 19 12.427 1.811 0.494 0.504 0.889 0.611 N 1.213 19 residues pruned to eliminate duplicates Z: 55 15.660 1.736 0.443 0.299 0.852 0.519 CA 1.249 46 residues pruned to eliminate duplicates Z: 6 5.822 1.558 0.407 0.391 1.000 0.600 N 1.333 6 residues pruned to eliminate duplicates Z: 16 7.335 1.653 0.679 0.283 0.800 0.200 CA 1.089 16 residues pruned to eliminate duplicates Z: 17 5.070 1.654 0.157 0.244 0.812 0.312 CA 1.096 11 residues pruned to eliminate duplicates Z: 11 4.334 1.461 0.304 0.373 0.700 0.400 CB 1.178 15 residues pruned to eliminate duplicates Z: 6 4.670 1.692 0.184 0.424 0.800 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 14 4.785 1.744 0.174 0.162 0.769 0.385 CA 1.272 14 residues pruned to eliminate duplicates Z: 12 7.022 1.651 0.201 0.619 0.909 0.818 CA 1.050 12 residues pruned to eliminate duplicates Z: 14 9.849 1.683 0.380 0.587 0.923 0.615 CB 1.172 14 residues pruned to eliminate duplicates Z: 11 7.242 1.569 0.401 0.746 0.800 0.800 CA 1.045 11 residues pruned to eliminate duplicates Z: 9 10.000 1.677 0.696 0.672 0.875 0.625 N 1.213 9 residues pruned to eliminate duplicates Z: 12 11.327 1.749 0.405 0.600 0.909 0.455 CA 1.390 12 residues pruned to eliminate duplicates Z: 13 12.784 1.746 0.614 0.537 0.917 0.500 CA 1.378 13 residues pruned to eliminate duplicates Z: 10 11.150 1.644 0.430 0.735 1.000 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 7 6.328 1.824 0.149 0.392 1.000 0.667 CA 1.382 7 residues pruned to eliminate duplicates Z: 10 9.671 1.700 0.503 0.499 1.000 0.444 CA 1.263 10 residues pruned to eliminate duplicates Z: 16 9.874 1.551 0.398 0.489 1.000 0.533 CA 1.188 15 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 9 B: 25 C: 35 D: 61 CC for partial structure against native data = 22.32 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.356, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.396, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.452, Connect. = 0.674 for dens.mod. cycle 3 = 0.300, Contrast = 0.440, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.434, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.426, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.424, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.424, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.423, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1895 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 11.061 1.961 0.303 0.465 0.706 0.471 N 1.542 B: 23 14.681 1.860 0.599 0.420 0.818 0.545 CB 1.398 18 residues pruned to eliminate duplicates C: 9 10.716 1.971 0.385 0.614 0.875 0.750 CB 1.423 9 residues pruned to eliminate duplicates D: 33 13.555 1.825 0.432 0.378 0.844 0.500 CA 1.238 E: 6 5.381 1.564 0.688 0.544 1.000 0.600 N 0.873 6 residues pruned to eliminate duplicates F: 7 5.784 1.668 -0.032 0.552 1.000 0.500 CB 1.390 G: 7 4.146 1.636 0.120 0.618 0.833 0.667 CB 0.991 H: 38 15.443 1.874 0.371 0.377 0.838 0.378 CB 1.345 23 residues pruned to eliminate duplicates I: 8 4.763 1.653 0.108 0.836 1.000 0.714 CB 0.735 8 residues pruned to eliminate duplicates J: 21 11.641 1.788 0.409 0.467 0.850 0.550 CA 1.257 19 residues pruned to eliminate duplicates K: 9 8.481 1.918 0.104 0.509 1.000 0.625 CB 1.404 9 residues pruned to eliminate duplicates L: 19 12.487 1.870 0.303 0.525 0.889 0.556 CB 1.326 19 residues pruned to eliminate duplicates M: 6 4.485 1.774 -0.130 0.793 1.000 1.000 CB 1.005 6 residues pruned to eliminate duplicates N: 7 3.372 1.618 0.486 0.362 0.667 0.500 CB 0.996 O: 16 7.656 1.790 0.241 0.423 0.733 0.600 CB 1.316 16 residues pruned to eliminate duplicates P: 7 6.190 1.596 0.364 0.666 0.833 0.667 CB 1.195 Q: 9 2.951 1.572 0.251 0.275 0.750 0.750 CA 0.913 9 residues pruned to eliminate duplicates R: 36 17.346 1.808 0.488 0.390 0.914 0.571 CA 1.339 35 residues pruned to eliminate duplicates S: 6 7.578 1.974 0.142 0.833 1.000 0.800 CB 1.128 6 residues pruned to eliminate duplicates T: 28 10.907 1.835 0.337 0.387 0.852 0.556 CB 1.132 28 residues pruned to eliminate duplicates U: 7 7.995 1.749 0.225 0.587 1.000 0.833 CB 1.401 7 residues pruned to eliminate duplicates V: 11 12.877 1.882 0.149 0.880 1.000 0.900 CA 1.364 W: 6 6.412 1.856 0.080 0.584 1.000 1.000 CB 1.320 7 residues pruned to eliminate duplicates X: 6 6.110 1.863 0.085 0.855 0.800 0.800 CA 1.247 6 residues pruned to eliminate duplicates Y: 10 9.280 1.926 0.408 0.799 0.889 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 43 14.542 1.706 0.467 0.331 0.929 0.619 CA 1.162 29 residues pruned to eliminate duplicates Z: 7 8.752 1.701 0.607 0.858 0.833 0.500 CB 1.155 7 residues pruned to eliminate duplicates Z: 31 20.406 1.961 0.472 0.411 0.967 0.567 CA 1.467 38 residues pruned to eliminate duplicates Z: 18 12.063 1.862 0.230 0.630 0.882 0.647 CB 1.282 12 residues pruned to eliminate duplicates Z: 11 12.468 1.885 0.230 0.873 0.900 0.800 CA 1.376 11 residues pruned to eliminate duplicates Z: 6 3.139 1.749 0.246 0.334 0.600 0.400 CA 1.288 6 residues pruned to eliminate duplicates 6 1.882 1.088 0.510 0.448 0.800 0.400 C 0.676 ? Z: 9 10.429 1.874 0.553 0.479 1.000 0.500 CA 1.294 Z: 6 5.763 1.678 0.457 0.524 0.800 0.600 CB 1.287 7 residues pruned to eliminate duplicates Z: 31 18.015 1.899 0.465 0.430 0.867 0.600 CB 1.467 31 residues pruned to eliminate duplicates Z: 10 6.523 1.556 0.916 0.401 0.778 0.556 CA 1.041 10 residues pruned to eliminate duplicates Z: 9 5.984 1.612 0.516 0.314 1.000 0.500 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 4.958 1.926 -0.124 0.805 0.800 0.800 N 1.259 Z: 12 10.031 1.951 0.228 0.478 0.909 0.455 CB 1.420 12 residues pruned to eliminate duplicates Z: 11 8.710 1.697 0.606 0.472 0.900 0.600 CA 1.155 12 residues pruned to eliminate duplicates Z: 12 5.661 1.693 0.501 0.309 0.909 0.545 CB 0.913 12 residues pruned to eliminate duplicates Z: 7 4.005 1.417 0.815 0.540 0.667 0.500 N 0.918 Z: 11 9.066 1.785 0.082 0.764 1.000 0.600 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 9.687 1.945 0.374 0.556 0.900 0.600 CA 1.206 11 residues pruned to eliminate duplicates Z: 6 2.933 1.325 0.496 0.495 0.800 0.600 CB 0.831 Z: 28 19.635 2.003 0.405 0.443 0.926 0.593 CA 1.538 28 residues pruned to eliminate duplicates Z: 10 10.202 1.982 0.255 0.808 0.778 0.778 CA 1.343 10 residues pruned to eliminate duplicates Z: 6 2.099 1.809 0.378 0.100 0.600 0.000 CB 1.046 6 residues pruned to eliminate duplicates Z: 8 2.729 1.340 0.487 0.261 0.857 0.429 CB 0.793 Z: 6 2.043 1.374 0.340 0.559 1.000 0.600 CB 0.469 Z: 6 3.542 1.310 0.082 0.541 1.000 0.600 N 1.073 Z: 34 18.407 1.816 0.630 0.393 0.909 0.636 CB 1.333 34 residues pruned to eliminate duplicates Z: 6 2.266 1.549 0.194 0.357 0.800 0.400 CB 0.799 Z: 8 6.253 1.558 0.189 0.520 1.000 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 11 4.942 1.543 0.576 0.366 0.600 0.500 N 1.237 11 residues pruned to eliminate duplicates Z: 11 10.890 1.857 0.601 0.825 0.800 0.600 CA 1.093 11 residues pruned to eliminate duplicates Z: 9 6.199 1.239 0.523 0.720 1.000 0.625 O 0.952 8 residues pruned to eliminate duplicates Z: 6 4.784 1.837 -0.124 0.794 1.000 0.400 CB 1.027 Z: 7 6.316 1.468 0.794 0.581 0.833 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 6 4.996 1.326 0.720 0.835 0.800 0.800 CA 0.917 Z: 7 2.038 1.398 -0.100 0.250 0.833 0.500 N 1.058 Z: 11 9.938 1.745 0.599 0.510 1.000 0.500 CA 1.115 10 residues pruned to eliminate duplicates Z: 14 7.409 1.583 0.477 0.412 0.769 0.462 CA 1.253 14 residues pruned to eliminate duplicates Z: 8 5.786 1.466 0.305 0.574 1.000 0.571 CB 1.064 8 residues pruned to eliminate duplicates Z: 8 5.366 1.503 0.136 0.812 1.000 1.000 CB 0.905 8 residues pruned to eliminate duplicates Z: 29 14.925 1.806 0.386 0.413 0.893 0.464 CA 1.381 29 residues pruned to eliminate duplicates Z: 16 7.316 1.675 0.481 0.250 0.800 0.400 CB 1.270 16 residues pruned to eliminate duplicates Z: 14 9.679 1.919 0.474 0.454 0.846 0.462 CB 1.176 14 residues pruned to eliminate duplicates Z: 22 14.219 1.870 0.444 0.473 0.857 0.476 CB 1.378 22 residues pruned to eliminate duplicates Z: 8 7.953 1.488 0.824 0.771 0.857 0.429 CB 1.017 Z: 19 9.497 1.812 0.344 0.377 0.889 0.611 CA 1.178 19 residues pruned to eliminate duplicates Z: 31 13.412 1.772 0.297 0.489 0.867 0.567 CB 1.243 33 residues pruned to eliminate duplicates Z: 6 3.167 1.710 -0.065 0.774 1.000 1.000 CB 0.695 Z: 11 11.904 1.780 0.489 0.858 1.000 0.400 CB 1.045 11 residues pruned to eliminate duplicates Z: 9 2.655 1.511 0.403 0.230 0.750 0.375 CA 0.809 6 residues pruned to eliminate duplicates Z: 7 4.389 1.401 0.437 0.679 0.833 0.667 CB 0.906 Z: 9 4.315 1.555 0.312 0.469 0.750 0.500 CB 1.029 Z: 9 10.488 1.471 0.806 0.748 1.000 0.750 CB 1.118 9 residues pruned to eliminate duplicates 7 1.817 1.550 0.140 0.176 0.500 0.500 CB 1.242 ? Z: 9 3.976 1.577 0.296 0.439 0.750 0.750 N 0.977 Z: 6 2.658 1.189 0.502 0.539 0.800 0.800 C 0.801 Z: 12 6.567 1.611 0.464 0.370 0.818 0.545 C 1.180 12 residues pruned to eliminate duplicates Z: 7 6.602 1.657 0.611 0.512 1.000 0.667 CA 0.997 7 residues pruned to eliminate duplicates Z: 23 8.358 1.634 0.383 0.315 0.864 0.545 CB 1.120 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.431 1.353 0.623 0.412 1.000 0.600 CA 0.767 Z: 6 2.527 1.472 -0.093 0.418 0.800 0.600 CA 1.153 6 residues pruned to eliminate duplicates Z: 23 14.881 1.930 0.256 0.585 0.955 0.682 CA 1.263 23 residues pruned to eliminate duplicates Z: 12 8.337 1.881 0.354 0.539 0.818 0.727 CA 1.161 12 residues pruned to eliminate duplicates Z: 15 14.494 1.975 0.284 0.749 0.929 0.714 CA 1.318 15 residues pruned to eliminate duplicates Z: 18 17.785 1.850 0.578 0.732 1.000 0.824 CA 1.200 18 residues pruned to eliminate duplicates Z: 10 17.419 1.968 0.592 0.886 1.000 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 17 16.401 1.935 0.440 0.727 0.938 0.625 CA 1.279 17 residues pruned to eliminate duplicates Z: 18 16.499 1.868 0.490 0.685 0.941 0.765 CA 1.290 18 residues pruned to eliminate duplicates Z: 15 14.795 1.910 0.445 0.717 1.000 0.714 CA 1.177 15 residues pruned to eliminate duplicates Z: 17 14.075 1.909 0.506 0.701 0.875 0.625 CA 1.164 17 residues pruned to eliminate duplicates Z: 18 15.040 1.857 0.489 0.673 0.824 0.765 CB 1.366 18 residues pruned to eliminate duplicates Z: 20 12.455 1.899 0.364 0.614 0.789 0.474 CA 1.254 20 residues pruned to eliminate duplicates Z: 26 13.456 1.889 0.239 0.587 0.800 0.480 CB 1.322 26 residues pruned to eliminate duplicates Z: 24 16.556 1.941 0.357 0.632 0.913 0.435 CA 1.268 24 residues pruned to eliminate duplicates Z: 8 5.959 1.861 0.062 0.513 0.857 0.429 CA 1.313 8 residues pruned to eliminate duplicates Z: 10 6.604 1.756 0.103 0.525 1.000 0.333 CB 1.109 10 residues pruned to eliminate duplicates Z: 25 15.419 1.875 0.390 0.619 0.917 0.583 CB 1.177 33 residues pruned to eliminate duplicates Z: 6 5.008 1.752 0.351 0.759 0.800 0.200 CB 0.940 6 residues pruned to eliminate duplicates Z: 9 6.253 1.755 0.276 0.566 0.750 0.125 N 1.235 8 residues pruned to eliminate duplicates Z: 7 7.237 1.781 0.414 0.828 0.833 0.667 N 1.060 7 residues pruned to eliminate duplicates Z: 20 13.193 1.987 0.388 0.452 0.789 0.579 CB 1.460 20 residues pruned to eliminate duplicates Z: 20 10.689 1.930 0.373 0.497 0.684 0.421 CB 1.356 20 residues pruned to eliminate duplicates Z: 18 13.111 2.017 0.480 0.398 0.765 0.471 CB 1.550 18 residues pruned to eliminate duplicates Z: 22 11.056 1.849 0.402 0.378 0.762 0.333 CB 1.392 22 residues pruned to eliminate duplicates Z: 17 13.700 1.971 0.455 0.436 0.812 0.438 N 1.570 17 residues pruned to eliminate duplicates Z: 17 14.508 2.011 0.358 0.447 0.875 0.375 CB 1.603 17 residues pruned to eliminate duplicates Z: 24 14.013 1.951 0.486 0.405 0.826 0.435 CA 1.348 24 residues pruned to eliminate duplicates Z: 25 13.969 1.833 0.298 0.462 0.917 0.500 CB 1.358 26 residues pruned to eliminate duplicates Z: 6 4.176 1.634 0.725 0.450 1.000 0.600 CA 0.697 6 residues pruned to eliminate duplicates Z: 16 15.616 2.021 0.546 0.449 0.867 0.467 CB 1.568 16 residues pruned to eliminate duplicates Z: 18 13.270 2.017 0.419 0.447 0.765 0.529 CB 1.554 18 residues pruned to eliminate duplicates Z: 17 14.675 2.023 0.565 0.414 0.875 0.625 CB 1.449 17 residues pruned to eliminate duplicates Z: 26 14.225 1.863 0.511 0.366 0.840 0.480 CB 1.390 26 residues pruned to eliminate duplicates Z: 20 14.591 2.020 0.412 0.387 0.895 0.684 CB 1.480 20 residues pruned to eliminate duplicates Z: 29 22.807 2.063 0.486 0.457 0.929 0.679 CA 1.582 29 residues pruned to eliminate duplicates Z: 33 21.258 1.944 0.606 0.414 0.969 0.500 CA 1.359 33 residues pruned to eliminate duplicates Z: 31 22.396 2.040 0.540 0.449 0.900 0.567 CA 1.524 30 residues pruned to eliminate duplicates Z: 6 7.398 1.828 0.763 0.502 1.000 0.800 CA 1.025 6 residues pruned to eliminate duplicates Z: 26 17.826 2.004 0.470 0.416 0.920 0.640 CA 1.437 26 residues pruned to eliminate duplicates Z: 35 22.370 1.997 0.576 0.486 0.882 0.529 CB 1.402 36 residues pruned to eliminate duplicates Z: 8 7.143 1.469 0.641 0.549 1.000 0.286 CA 1.068 8 residues pruned to eliminate duplicates Z: 30 18.973 2.025 0.476 0.414 0.862 0.483 CA 1.497 31 residues pruned to eliminate duplicates Z: 6 5.182 1.842 0.257 0.291 1.000 0.400 CA 1.267 6 residues pruned to eliminate duplicates Z: 32 21.314 2.016 0.548 0.391 0.903 0.516 CB 1.524 32 residues pruned to eliminate duplicates Z: 34 19.643 1.977 0.327 0.428 0.939 0.545 CA 1.495 34 residues pruned to eliminate duplicates Z: 20 9.008 1.828 0.342 0.283 0.842 0.421 CA 1.278 19 residues pruned to eliminate duplicates Z: 6 2.826 1.477 0.336 0.320 0.800 0.400 N 0.977 5 residues pruned to eliminate duplicates Z: 6 3.045 1.700 0.412 0.286 0.800 0.600 CA 0.902 6 residues pruned to eliminate duplicates Z: 32 17.956 1.868 0.536 0.438 0.839 0.484 CB 1.429 32 residues pruned to eliminate duplicates Z: 31 16.078 1.843 0.555 0.414 0.833 0.700 CA 1.345 31 residues pruned to eliminate duplicates Z: 49 16.470 1.811 0.412 0.316 0.875 0.500 CA 1.302 49 residues pruned to eliminate duplicates Z: 31 13.616 1.838 0.446 0.322 0.833 0.500 CA 1.366 31 residues pruned to eliminate duplicates Z: 13 6.634 1.815 0.540 0.265 0.750 0.583 CA 1.195 13 residues pruned to eliminate duplicates Z: 34 18.143 1.846 0.633 0.400 0.909 0.727 CA 1.280 34 residues pruned to eliminate duplicates Z: 37 20.148 1.860 0.761 0.364 0.889 0.583 CA 1.335 44 residues pruned to eliminate duplicates Z: 6 2.276 1.428 0.327 0.337 1.000 0.800 CA 0.642 6 residues pruned to eliminate duplicates Z: 27 12.318 1.787 0.431 0.453 0.885 0.577 CA 1.121 27 residues pruned to eliminate duplicates Z: 28 17.402 1.806 0.599 0.423 0.926 0.593 CA 1.357 28 residues pruned to eliminate duplicates Z: 23 14.897 1.763 0.660 0.445 0.864 0.591 CA 1.329 23 residues pruned to eliminate duplicates Z: 36 17.636 1.816 0.596 0.377 0.886 0.514 CA 1.324 36 residues pruned to eliminate duplicates Z: 41 16.528 1.831 0.610 0.325 0.875 0.575 CA 1.228 41 residues pruned to eliminate duplicates Z: 33 15.960 1.838 0.502 0.390 0.844 0.562 CA 1.361 33 residues pruned to eliminate duplicates Z: 9 9.093 1.927 0.023 0.650 1.000 0.625 CA 1.419 9 residues pruned to eliminate duplicates Z: 37 17.713 1.829 0.535 0.366 0.917 0.611 CA 1.325 37 residues pruned to eliminate duplicates Z: 41 17.379 1.814 0.557 0.378 0.900 0.575 CA 1.231 41 residues pruned to eliminate duplicates Z: 27 13.084 1.811 0.442 0.397 0.923 0.462 CA 1.188 27 residues pruned to eliminate duplicates Z: 22 12.924 1.803 0.527 0.396 0.810 0.429 CA 1.412 22 residues pruned to eliminate duplicates Z: 27 13.945 1.786 0.496 0.393 0.885 0.423 CA 1.296 27 residues pruned to eliminate duplicates Z: 28 12.172 1.756 0.342 0.385 0.852 0.370 CA 1.319 28 residues pruned to eliminate duplicates Z: 16 12.032 1.806 0.344 0.527 0.933 0.467 CA 1.335 16 residues pruned to eliminate duplicates Z: 12 11.827 1.847 0.657 0.459 1.000 0.364 N 1.215 12 residues pruned to eliminate duplicates Z: 17 6.644 1.570 0.601 0.235 0.875 0.375 N 1.028 17 residues pruned to eliminate duplicates Z: 23 11.247 1.766 0.484 0.474 0.864 0.545 CA 1.088 23 residues pruned to eliminate duplicates Z: 24 11.681 1.841 0.396 0.412 0.826 0.478 CA 1.258 24 residues pruned to eliminate duplicates Z: 14 4.392 1.681 0.314 0.142 0.923 0.538 CA 0.931 14 residues pruned to eliminate duplicates Z: 7 6.581 1.762 0.708 0.270 1.000 0.333 CA 1.159 7 residues pruned to eliminate duplicates Z: 9 3.398 1.755 0.229 0.243 0.875 0.250 CB 0.857 9 residues pruned to eliminate duplicates Z: 18 4.019 1.550 0.344 0.135 0.706 0.235 CB 1.043 18 residues pruned to eliminate duplicates Z: 26 8.141 1.671 0.270 0.347 0.760 0.320 CB 1.191 25 residues pruned to eliminate duplicates Z: 6 3.063 1.539 0.409 0.376 0.600 0.400 CA 1.202 6 residues pruned to eliminate duplicates Z: 7 5.322 1.582 0.840 0.492 0.667 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 5.962 1.616 0.938 0.410 0.667 0.500 N 1.281 7 residues pruned to eliminate duplicates Z: 10 8.969 1.619 0.502 0.629 0.889 0.444 CB 1.226 10 residues pruned to eliminate duplicates Z: 14 7.112 1.568 0.423 0.412 0.923 0.308 CB 1.050 14 residues pruned to eliminate duplicates Z: 12 6.723 1.524 0.253 0.565 0.909 0.455 CA 1.096 20 residues pruned to eliminate duplicates Z: 14 9.125 1.656 0.369 0.555 0.846 0.462 CB 1.250 14 residues pruned to eliminate duplicates Z: 12 9.880 1.674 0.444 0.549 0.909 0.364 CB 1.293 12 residues pruned to eliminate duplicates Z: 10 5.322 1.662 0.102 0.333 0.889 0.556 N 1.309 10 residues pruned to eliminate duplicates Z: 6 4.746 1.698 0.189 0.451 1.000 0.800 CA 1.106 6 residues pruned to eliminate duplicates Z: 11 4.752 1.652 0.130 0.335 0.800 0.400 CB 1.205 11 residues pruned to eliminate duplicates Z: 10 5.508 1.680 0.127 0.331 0.889 0.556 N 1.312 10 residues pruned to eliminate duplicates Z: 7 3.133 1.638 -0.034 0.153 1.000 0.500 CA 1.237 7 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 10 B: 24 C: 34 D: 56 CC for partial structure against native data = 20.83 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.350, Connect. = 0.619 for dens.mod. cycle 1 = 0.300, Contrast = 0.387, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.445, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.434, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.429, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.425, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.424, Connect. = 0.672 for dens.mod. cycle 7 = 0.300, Contrast = 0.424, Connect. = 0.673 for dens.mod. cycle 8 = 0.300, Contrast = 0.424, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.424, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1892 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.950 1.865 0.643 0.489 0.889 0.556 CB 1.479 B: 37 13.667 1.821 0.530 0.310 0.778 0.389 CB 1.297 C: 23 13.058 1.866 0.498 0.424 0.909 0.545 CB 1.187 10 residues pruned to eliminate duplicates D: 20 11.153 1.838 0.310 0.382 0.895 0.526 CB 1.347 20 residues pruned to eliminate duplicates E: 30 17.384 1.907 0.550 0.387 0.897 0.552 CA 1.372 37 residues pruned to eliminate duplicates F: 21 9.689 1.839 0.141 0.412 0.850 0.500 CB 1.331 21 residues pruned to eliminate duplicates G: 7 5.692 1.637 0.448 0.671 0.667 0.500 CB 1.255 7 residues pruned to eliminate duplicates H: 19 12.049 1.906 0.266 0.530 0.833 0.611 CB 1.371 19 residues pruned to eliminate duplicates I: 9 5.792 1.703 0.104 0.560 1.000 0.750 CB 1.028 J: 6 4.291 1.901 -0.123 0.557 0.800 0.400 CA 1.362 6 residues pruned to eliminate duplicates K: 6 6.737 1.848 0.067 0.601 1.000 1.000 CB 1.388 L: 16 4.841 1.512 0.325 0.373 0.733 0.467 CB 0.974 22 residues pruned to eliminate duplicates M: 7 5.732 1.698 0.190 0.522 1.000 0.667 CA 1.134 5 residues pruned to eliminate duplicates N: 18 8.682 1.872 0.300 0.412 0.765 0.529 CB 1.241 18 residues pruned to eliminate duplicates O: 13 6.027 1.767 0.502 0.306 0.750 0.500 CB 1.084 12 residues pruned to eliminate duplicates P: 16 14.405 1.928 0.334 0.754 0.933 0.600 CA 1.235 Q: 12 5.574 1.668 0.502 0.360 0.727 0.545 N 1.073 12 residues pruned to eliminate duplicates R: 6 5.141 1.917 0.097 0.776 0.800 0.800 CB 1.071 S: 7 4.698 1.447 0.120 0.752 0.833 0.500 N 1.135 T: 7 4.389 1.665 0.618 0.422 1.000 0.667 N 0.721 7 residues pruned to eliminate duplicates U: 11 12.791 1.838 0.411 0.828 1.000 0.500 CB 1.175 12 residues pruned to eliminate duplicates V: 9 7.211 1.746 0.539 0.454 0.750 0.500 CB 1.326 9 residues pruned to eliminate duplicates W: 10 12.414 1.907 0.560 0.619 1.000 0.556 CA 1.243 X: 28 17.432 1.998 0.449 0.371 0.926 0.519 CB 1.436 23 residues pruned to eliminate duplicates Y: 8 10.068 1.902 0.695 0.580 1.000 0.714 CA 1.093 7 residues pruned to eliminate duplicates Z: 9 4.369 1.709 0.371 0.307 0.750 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 9 11.342 1.754 0.357 0.886 1.000 0.875 CB 1.215 9 residues pruned to eliminate duplicates Z: 29 19.983 2.030 0.479 0.460 0.893 0.571 CA 1.468 28 residues pruned to eliminate duplicates Z: 7 5.621 1.517 0.573 0.459 1.000 0.833 CB 1.003 Z: 10 3.407 1.328 0.725 0.388 0.667 0.222 CB 0.838 6 1.831 1.506 0.321 0.297 0.800 0.600 N 0.646 ? Z: 17 17.976 1.943 0.458 0.734 0.938 0.562 CA 1.371 16 residues pruned to eliminate duplicates Z: 11 9.297 1.828 0.260 0.834 0.800 0.700 CA 1.197 11 residues pruned to eliminate duplicates Z: 8 7.056 1.532 0.885 0.670 0.857 0.714 CB 0.921 8 residues pruned to eliminate duplicates Z: 13 9.142 1.867 0.382 0.491 0.917 0.583 CB 1.125 13 residues pruned to eliminate duplicates Z: 9 4.162 1.571 0.299 0.238 0.875 0.625 CB 1.117 8 residues pruned to eliminate duplicates Z: 15 7.396 1.727 0.144 0.531 0.786 0.500 CA 1.235 15 residues pruned to eliminate duplicates Z: 11 12.146 1.879 0.182 0.822 1.000 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 11 5.568 1.782 0.192 0.412 0.800 0.600 CA 1.136 11 residues pruned to eliminate duplicates Z: 8 8.678 1.489 0.504 0.895 1.000 0.857 CB 1.050 7 residues pruned to eliminate duplicates Z: 6 3.256 1.580 -0.261 0.503 1.000 0.400 C 1.242 Z: 13 10.063 1.752 0.460 0.545 0.917 0.750 CA 1.186 13 residues pruned to eliminate duplicates Z: 11 8.075 1.863 0.261 0.768 0.700 0.400 CB 1.225 11 residues pruned to eliminate duplicates Z: 11 5.565 1.772 0.362 0.347 0.800 0.300 CB 1.076 11 residues pruned to eliminate duplicates Z: 6 4.789 1.816 0.213 0.356 1.000 0.800 CA 1.135 6 residues pruned to eliminate duplicates Z: 8 4.470 1.500 0.265 0.411 0.857 0.571 CB 1.140 Z: 9 9.693 1.537 0.648 0.875 0.875 0.750 CB 1.125 5 residues pruned to eliminate duplicates Z: 29 15.123 1.915 0.323 0.447 0.893 0.571 CB 1.335 29 residues pruned to eliminate duplicates Z: 8 11.796 1.611 0.741 0.807 1.000 0.857 CB 1.216 8 residues pruned to eliminate duplicates Z: 10 7.117 1.720 0.227 0.740 1.000 0.556 CA 0.907 10 residues pruned to eliminate duplicates Z: 9 7.873 1.885 0.206 0.873 0.750 0.750 CA 1.189 9 residues pruned to eliminate duplicates Z: 8 4.187 1.739 0.189 0.213 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 34 18.205 1.974 0.388 0.464 0.879 0.394 CB 1.365 34 residues pruned to eliminate duplicates Z: 11 10.456 1.856 0.471 0.818 0.800 0.700 CA 1.149 12 residues pruned to eliminate duplicates Z: 24 12.049 1.835 0.368 0.401 0.913 0.522 CB 1.216 24 residues pruned to eliminate duplicates Z: 33 15.932 1.884 0.471 0.454 0.812 0.500 CB 1.310 39 residues pruned to eliminate duplicates Z: 8 2.672 1.201 0.172 0.464 0.857 0.571 N 0.868 Z: 7 2.447 1.240 0.671 0.438 0.667 0.500 N 0.771 Z: 9 13.744 1.948 0.397 0.896 1.000 1.000 CB 1.279 9 residues pruned to eliminate duplicates Z: 13 9.467 1.632 0.437 0.577 0.917 0.583 CA 1.181 13 residues pruned to eliminate duplicates Z: 34 17.495 1.958 0.412 0.461 0.848 0.515 CB 1.350 33 residues pruned to eliminate duplicates 7 1.525 1.135 0.541 0.483 1.000 0.667 CB 0.362 ? Z: 7 2.454 1.853 0.332 0.263 0.833 0.333 CB 0.639 7 residues pruned to eliminate duplicates Z: 7 4.875 1.621 0.397 0.634 0.833 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 7 3.904 1.792 0.159 0.558 0.833 0.833 CB 0.870 7 residues pruned to eliminate duplicates 6 1.077 1.220 -0.210 0.572 0.800 0.800 CB 0.583 ? Z: 17 6.298 1.652 0.497 0.307 0.812 0.625 CB 0.970 17 residues pruned to eliminate duplicates Z: 28 14.326 1.879 0.400 0.431 0.852 0.593 CB 1.321 28 residues pruned to eliminate duplicates Z: 8 2.433 1.459 -0.083 0.451 1.000 0.429 CB 0.723 Z: 32 18.689 1.966 0.463 0.385 0.903 0.548 CB 1.459 32 residues pruned to eliminate duplicates Z: 18 11.824 1.894 0.261 0.447 0.882 0.588 CB 1.436 18 residues pruned to eliminate duplicates 6 1.454 1.164 0.260 0.396 0.600 0.600 O 0.825 ? Z: 15 13.007 1.863 0.466 0.534 0.857 0.500 CA 1.436 15 residues pruned to eliminate duplicates Z: 11 5.723 1.582 0.589 0.464 0.900 0.400 CA 0.829 8 residues pruned to eliminate duplicates 7 1.553 1.285 -0.055 0.225 0.833 0.667 CB 0.864 ? 6 1.653 1.250 0.555 0.126 1.000 0.200 CA 0.608 ? Z: 7 6.816 1.661 0.500 0.506 0.833 0.833 CA 1.333 14 residues pruned to eliminate duplicates Z: 6 4.179 1.430 0.354 0.613 1.000 0.200 CB 0.867 5 residues pruned to eliminate duplicates Z: 8 4.043 1.462 0.565 0.323 0.857 0.429 CA 0.947 8 residues pruned to eliminate duplicates Z: 13 8.828 1.811 0.728 0.196 0.833 0.583 CA 1.404 13 residues pruned to eliminate duplicates Z: 7 2.108 1.445 0.041 0.266 0.667 0.667 C 1.121 Z: 9 2.459 1.379 0.515 0.301 0.625 0.125 CB 0.832 Using tripeptides from previous cycle as seeds Z: 6 3.509 1.755 0.600 0.432 0.800 0.400 CA 0.749 6 residues pruned to eliminate duplicates Z: 13 5.980 1.664 0.163 0.381 0.917 0.417 CB 1.104 13 residues pruned to eliminate duplicates Z: 9 13.617 1.802 1.091 0.562 0.875 0.625 CB 1.375 10 residues pruned to eliminate duplicates Z: 6 4.063 1.445 0.563 0.391 1.000 0.600 N 0.903 6 residues pruned to eliminate duplicates Z: 19 14.508 1.795 0.479 0.624 0.889 0.556 CA 1.289 19 residues pruned to eliminate duplicates Z: 19 17.002 1.831 0.536 0.651 0.889 0.556 CA 1.393 19 residues pruned to eliminate duplicates Z: 10 9.963 1.957 0.482 0.517 0.889 0.778 CA 1.267 10 residues pruned to eliminate duplicates Z: 15 14.694 1.984 0.228 0.718 1.000 0.786 CA 1.323 15 residues pruned to eliminate duplicates Z: 20 12.906 1.823 0.444 0.610 0.842 0.684 CA 1.203 20 residues pruned to eliminate duplicates Z: 19 14.998 1.849 0.385 0.673 0.944 0.778 CB 1.246 19 residues pruned to eliminate duplicates Z: 18 15.676 1.915 0.354 0.705 1.000 0.412 CA 1.217 18 residues pruned to eliminate duplicates Z: 21 15.015 1.938 0.445 0.576 0.900 0.550 CA 1.238 21 residues pruned to eliminate duplicates Z: 11 13.920 1.882 0.373 0.847 1.000 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 11 12.147 1.885 0.464 0.825 0.900 0.400 CA 1.166 11 residues pruned to eliminate duplicates Z: 13 7.828 1.691 0.147 0.727 0.833 0.333 CA 1.140 13 residues pruned to eliminate duplicates Z: 16 14.938 1.982 0.393 0.710 0.933 0.667 CA 1.237 16 residues pruned to eliminate duplicates Z: 24 15.080 1.925 0.406 0.555 0.870 0.652 CB 1.266 24 residues pruned to eliminate duplicates Z: 12 8.809 1.850 0.285 0.455 0.909 0.636 CB 1.287 10 residues pruned to eliminate duplicates Z: 7 6.894 1.796 0.313 0.838 0.833 0.667 CB 1.070 Z: 9 7.201 1.881 0.737 0.492 0.625 0.250 CB 1.257 9 residues pruned to eliminate duplicates Z: 22 14.462 1.973 0.564 0.499 0.762 0.381 CB 1.344 22 residues pruned to eliminate duplicates Z: 20 11.206 1.964 0.451 0.377 0.737 0.368 CB 1.396 20 residues pruned to eliminate duplicates Z: 19 15.300 1.905 0.474 0.465 0.889 0.389 CB 1.497 19 residues pruned to eliminate duplicates Z: 19 12.445 1.930 0.499 0.425 0.778 0.444 CB 1.410 19 residues pruned to eliminate duplicates Z: 20 15.490 2.026 0.538 0.501 0.789 0.263 CB 1.444 20 residues pruned to eliminate duplicates Z: 22 10.691 1.914 0.422 0.476 0.714 0.381 CB 1.229 22 residues pruned to eliminate duplicates Z: 16 13.943 2.067 0.357 0.437 0.933 0.400 CB 1.468 16 residues pruned to eliminate duplicates Z: 20 11.023 1.999 0.458 0.355 0.684 0.368 CB 1.483 20 residues pruned to eliminate duplicates Z: 21 11.911 1.930 0.326 0.405 0.900 0.650 CA 1.279 21 residues pruned to eliminate duplicates Z: 18 13.362 1.949 0.594 0.393 0.941 0.706 CB 1.241 18 residues pruned to eliminate duplicates Z: 28 17.617 2.010 0.425 0.458 0.889 0.519 CA 1.390 28 residues pruned to eliminate duplicates Z: 13 9.187 1.974 0.256 0.392 0.917 0.583 CB 1.309 13 residues pruned to eliminate duplicates Z: 31 21.439 2.031 0.515 0.472 0.900 0.600 CB 1.455 31 residues pruned to eliminate duplicates Z: 22 15.428 1.981 0.471 0.429 0.905 0.667 CB 1.375 22 residues pruned to eliminate duplicates Z: 19 14.594 1.923 0.644 0.406 0.944 0.667 CB 1.271 19 residues pruned to eliminate duplicates Z: 31 17.582 1.971 0.344 0.407 0.933 0.533 CB 1.433 31 residues pruned to eliminate duplicates Z: 31 17.872 1.947 0.480 0.425 0.867 0.567 CB 1.414 31 residues pruned to eliminate duplicates Z: 24 18.436 2.014 0.491 0.482 0.913 0.609 CA 1.428 24 residues pruned to eliminate duplicates Z: 6 4.301 1.777 0.672 0.406 1.000 0.600 CA 0.715 6 residues pruned to eliminate duplicates Z: 30 20.588 2.020 0.392 0.468 0.931 0.586 CA 1.509 30 residues pruned to eliminate duplicates Z: 31 20.937 2.013 0.462 0.498 0.900 0.600 CA 1.446 31 residues pruned to eliminate duplicates Z: 7 2.721 1.308 0.221 0.541 1.000 0.333 CB 0.669 7 residues pruned to eliminate duplicates Z: 15 9.327 1.813 0.349 0.402 0.929 0.286 CB 1.216 14 residues pruned to eliminate duplicates Z: 6 2.798 1.754 0.073 0.425 0.800 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 30 18.337 2.036 0.423 0.382 0.862 0.552 CA 1.545 30 residues pruned to eliminate duplicates Z: 28 16.119 1.934 0.525 0.382 0.852 0.481 CB 1.399 28 residues pruned to eliminate duplicates Z: 10 3.637 1.720 0.250 0.219 0.778 0.444 CB 1.009 10 residues pruned to eliminate duplicates Z: 8 3.330 1.850 0.219 0.087 0.714 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 9 3.669 1.662 0.552 0.149 0.750 0.375 N 1.033 9 residues pruned to eliminate duplicates Z: 7 4.621 1.899 0.641 0.089 0.833 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 17 6.958 1.760 0.506 0.282 0.812 0.500 CB 1.033 17 residues pruned to eliminate duplicates Z: 14 8.534 1.827 0.457 0.361 0.923 0.538 CB 1.119 14 residues pruned to eliminate duplicates Z: 7 5.075 1.339 0.431 0.651 1.000 0.667 O 0.940 7 residues pruned to eliminate duplicates Z: 12 7.741 1.891 0.341 0.324 0.909 0.727 N 1.229 12 residues pruned to eliminate duplicates Z: 13 8.652 1.891 0.480 0.278 0.917 0.500 CB 1.252 13 residues pruned to eliminate duplicates Z: 9 5.603 1.954 0.343 0.290 0.750 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 31 15.347 1.899 0.474 0.391 0.833 0.533 CA 1.348 31 residues pruned to eliminate duplicates Z: 6 6.225 1.481 1.049 0.345 1.000 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 17 11.711 1.782 0.439 0.440 0.812 0.500 CB 1.495 17 residues pruned to eliminate duplicates Z: 36 18.419 1.841 0.515 0.409 0.914 0.571 CA 1.343 37 residues pruned to eliminate duplicates Z: 7 7.656 1.613 0.568 0.510 1.000 0.333 N 1.224 7 residues pruned to eliminate duplicates Z: 19 14.212 1.929 0.365 0.464 0.889 0.611 CA 1.484 19 residues pruned to eliminate duplicates Z: 18 11.121 1.885 0.351 0.461 0.882 0.647 CA 1.249 18 residues pruned to eliminate duplicates Z: 32 14.651 1.853 0.527 0.366 0.839 0.516 CB 1.279 32 residues pruned to eliminate duplicates Z: 15 9.650 1.874 0.313 0.356 0.857 0.500 CA 1.429 15 residues pruned to eliminate duplicates Z: 20 10.537 1.841 0.403 0.270 0.895 0.474 CB 1.359 20 residues pruned to eliminate duplicates Z: 35 15.608 1.850 0.515 0.324 0.853 0.529 CA 1.359 35 residues pruned to eliminate duplicates Z: 32 16.351 1.891 0.487 0.327 0.903 0.484 CA 1.399 32 residues pruned to eliminate duplicates Z: 20 13.189 1.873 0.474 0.400 0.842 0.421 CA 1.447 20 residues pruned to eliminate duplicates Z: 34 18.306 1.874 0.537 0.375 0.879 0.515 CA 1.439 36 residues pruned to eliminate duplicates Z: 8 4.710 1.628 0.200 0.611 0.714 0.571 CA 1.149 8 residues pruned to eliminate duplicates Z: 16 6.098 1.682 0.212 0.293 0.733 0.267 CA 1.329 12 residues pruned to eliminate duplicates Z: 7 3.237 1.455 0.125 0.627 0.667 0.333 CA 1.073 7 residues pruned to eliminate duplicates Z: 18 9.572 1.735 0.196 0.471 0.824 0.529 CB 1.399 12 residues pruned to eliminate duplicates Z: 9 7.087 1.539 0.465 0.764 0.750 0.375 CB 1.172 9 residues pruned to eliminate duplicates Z: 13 6.684 1.562 0.268 0.498 0.917 0.250 CB 1.065 12 residues pruned to eliminate duplicates Z: 8 7.072 1.463 0.589 0.771 1.000 0.429 CB 0.905 8 residues pruned to eliminate duplicates Z: 16 6.045 1.585 0.254 0.401 0.733 0.333 CB 1.189 16 residues pruned to eliminate duplicates Z: 9 3.070 1.577 0.045 0.177 0.875 0.250 CB 1.112 9 residues pruned to eliminate duplicates Z: 16 5.723 1.556 0.317 0.432 0.800 0.267 CB 0.968 16 residues pruned to eliminate duplicates Z: 15 5.448 1.786 0.122 0.208 0.786 0.286 CB 1.307 11 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 9 B: 16 C: 6 D: 32 E: 60 CC for partial structure against native data = 19.40 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.348, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.387, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.432, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.428, Connect. = 0.666 for dens.mod. cycle 5 = 0.300, Contrast = 0.424, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.423, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.423, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.423, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.423, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1867 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.759 1.889 0.278 0.506 0.833 0.500 CB 1.392 B: 6 9.868 1.932 0.263 0.830 1.000 0.800 CB 1.360 C: 11 5.661 1.547 0.331 0.512 0.900 0.600 CB 0.954 D: 6 6.135 1.878 -0.167 0.781 1.000 1.000 CB 1.369 E: 14 12.465 1.921 0.415 0.469 0.923 0.846 CA 1.423 13 residues pruned to eliminate duplicates F: 7 6.054 1.823 0.106 0.794 0.833 0.667 CB 1.136 7 residues pruned to eliminate duplicates G: 32 13.181 1.869 0.349 0.341 0.806 0.516 CB 1.385 14 residues pruned to eliminate duplicates H: 7 7.444 1.921 0.042 0.678 1.000 1.000 CB 1.290 8 residues pruned to eliminate duplicates I: 38 13.686 1.810 0.394 0.331 0.784 0.459 CB 1.369 J: 16 9.254 1.805 0.368 0.542 0.800 0.533 CB 1.161 16 residues pruned to eliminate duplicates K: 11 11.999 1.796 0.396 0.855 1.000 0.700 CB 1.116 L: 16 10.204 1.856 0.473 0.580 0.867 0.600 CB 1.030 27 residues pruned to eliminate duplicates M: 17 13.444 1.923 0.396 0.484 0.875 0.500 CB 1.453 18 residues pruned to eliminate duplicates N: 27 19.322 1.994 0.487 0.400 0.962 0.538 CA 1.476 26 residues pruned to eliminate duplicates O: 12 10.200 1.910 0.765 0.548 0.909 0.545 CB 0.957 12 residues pruned to eliminate duplicates P: 26 9.782 1.680 0.511 0.359 0.760 0.440 CB 1.181 17 residues pruned to eliminate duplicates Q: 11 5.862 1.603 0.677 0.483 0.900 0.500 CB 0.780 R: 9 6.790 1.692 0.420 0.427 0.875 0.625 CA 1.232 9 residues pruned to eliminate duplicates S: 13 5.459 1.618 0.351 0.222 0.833 0.583 CA 1.197 T: 8 4.625 1.830 -0.068 0.443 0.857 0.429 CB 1.268 9 residues pruned to eliminate duplicates U: 23 16.066 1.982 0.437 0.434 0.909 0.500 CA 1.417 23 residues pruned to eliminate duplicates V: 8 3.670 1.557 0.325 0.281 0.714 0.571 C 1.206 W: 7 3.225 1.407 0.134 0.627 0.667 0.500 CB 1.098 X: 13 11.732 1.673 0.765 0.495 0.917 0.583 CA 1.257 13 residues pruned to eliminate duplicates Y: 7 2.286 1.581 -0.057 0.494 1.000 0.667 CB 0.630 7 residues pruned to eliminate duplicates Z: 8 5.299 1.545 0.437 0.740 0.571 0.429 O 1.274 7 residues pruned to eliminate duplicates Z: 37 16.497 1.801 0.499 0.376 0.917 0.694 CA 1.268 50 residues pruned to eliminate duplicates Z: 10 9.484 1.855 0.213 0.831 0.889 0.667 CB 1.188 Z: 11 10.443 1.789 0.266 0.849 1.000 0.700 CB 1.081 10 residues pruned to eliminate duplicates Z: 6 4.716 1.751 0.069 0.604 0.800 0.800 CB 1.275 6 residues pruned to eliminate duplicates Z: 9 9.327 1.865 0.652 0.495 0.875 0.500 CA 1.230 10 residues pruned to eliminate duplicates Z: 6 3.002 1.646 -0.306 0.639 0.800 0.400 CB 1.289 Z: 16 10.593 1.917 0.189 0.372 1.000 0.667 CA 1.376 16 residues pruned to eliminate duplicates Z: 9 2.823 1.722 0.201 0.185 0.625 0.625 N 1.127 Z: 30 18.106 1.890 0.481 0.484 0.862 0.586 CA 1.415 31 residues pruned to eliminate duplicates Z: 6 7.056 1.754 0.102 0.708 1.000 0.600 CB 1.351 6 residues pruned to eliminate duplicates Z: 9 7.838 1.474 0.517 0.824 1.000 0.500 CB 0.937 8 residues pruned to eliminate duplicates Z: 6 2.337 1.823 0.132 0.100 0.600 0.200 CB 1.406 Z: 7 3.738 1.432 0.290 0.501 0.833 0.500 N 0.990 Z: 7 4.601 1.221 0.850 0.797 0.833 0.667 CB 0.769 Z: 6 4.738 1.812 0.052 0.453 1.000 0.800 CA 1.166 6 residues pruned to eliminate duplicates Z: 29 13.823 1.901 0.457 0.362 0.821 0.571 CA 1.331 26 residues pruned to eliminate duplicates Z: 6 5.283 1.454 0.585 0.654 0.800 0.800 N 1.110 Z: 9 2.401 1.526 0.095 0.280 0.750 0.375 CB 0.869 Z: 6 6.374 1.500 0.452 0.806 1.000 0.800 N 1.002 6 1.753 1.286 0.113 0.491 0.800 0.400 CA 0.691 ? Z: 19 8.689 1.754 0.404 0.441 0.722 0.500 CB 1.224 19 residues pruned to eliminate duplicates Z: 10 5.990 1.466 0.530 0.868 1.000 0.889 CB 0.651 10 residues pruned to eliminate duplicates Z: 8 9.664 1.849 0.629 0.762 0.857 0.571 CB 1.121 8 residues pruned to eliminate duplicates Z: 7 6.205 1.595 0.444 0.730 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 9 8.897 1.938 0.405 0.850 0.750 0.750 CB 1.141 9 residues pruned to eliminate duplicates Z: 6 2.769 1.700 0.298 0.596 0.600 0.400 CB 0.853 6 residues pruned to eliminate duplicates Z: 16 11.008 1.750 0.464 0.552 0.867 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 6 2.211 1.294 -0.011 0.416 0.800 0.600 C 1.054 Z: 6 5.442 1.750 0.167 0.599 1.000 0.600 CA 1.085 7 residues pruned to eliminate duplicates Z: 9 5.257 1.739 0.046 0.734 0.750 0.625 CA 1.105 9 residues pruned to eliminate duplicates 6 1.403 1.382 -0.132 0.100 0.800 0.600 CB 1.090 ? Z: 9 2.730 1.518 0.581 0.483 0.625 0.375 CB 0.654 Z: 6 2.379 1.406 0.737 0.421 1.000 0.400 C 0.473 Z: 6 4.801 1.497 0.341 0.657 1.000 1.000 CB 0.924 Z: 8 5.983 1.630 0.032 0.645 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 10 2.213 1.446 0.175 0.227 0.667 0.333 N 0.896 9 residues pruned to eliminate duplicates Z: 8 2.994 1.490 0.074 0.313 0.714 0.714 N 1.217 6 residues pruned to eliminate duplicates Z: 8 5.465 1.364 0.482 0.723 0.857 0.286 CB 0.975 8 residues pruned to eliminate duplicates Z: 9 2.630 1.110 0.255 0.490 0.875 0.625 CA 0.771 Z: 14 11.755 1.841 0.582 0.293 1.000 0.462 CA 1.411 15 residues pruned to eliminate duplicates 6 1.725 1.399 0.449 0.297 0.600 0.400 CB 0.796 ? Z: 7 5.447 1.569 0.675 0.580 0.833 0.500 CA 0.940 5 residues pruned to eliminate duplicates Z: 6 2.823 1.201 0.399 0.708 1.000 0.800 CA 0.622 Z: 14 10.021 1.838 0.278 0.459 0.923 0.538 CA 1.337 14 residues pruned to eliminate duplicates Z: 14 5.393 1.655 0.312 0.255 0.846 0.615 CB 1.078 12 residues pruned to eliminate duplicates Z: 25 15.205 1.942 0.415 0.487 0.875 0.583 CA 1.309 25 residues pruned to eliminate duplicates Z: 7 3.934 1.481 0.608 0.528 0.833 0.833 CB 0.787 7 residues pruned to eliminate duplicates Z: 8 3.599 1.292 0.414 0.340 0.857 0.286 CB 1.034 6 1.752 1.466 -0.215 0.418 0.800 0.600 CB 0.928 ? Z: 22 9.792 1.931 0.160 0.314 0.905 0.524 CB 1.295 22 residues pruned to eliminate duplicates Z: 6 2.039 1.605 0.057 0.150 0.800 0.400 N 1.034 Z: 8 4.620 1.475 0.341 0.550 0.857 0.714 CB 0.981 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 8.620 1.621 0.747 0.518 0.900 0.400 CB 1.051 10 residues pruned to eliminate duplicates Z: 6 5.119 1.623 0.797 0.386 1.000 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 12 10.362 1.746 0.601 0.847 0.818 0.545 CB 1.014 22 residues pruned to eliminate duplicates Z: 15 9.028 1.840 0.370 0.636 0.857 0.571 CB 0.983 15 residues pruned to eliminate duplicates Z: 9 5.237 1.729 0.507 0.747 0.875 0.250 CB 0.651 9 residues pruned to eliminate duplicates Z: 16 12.003 1.821 0.382 0.722 0.933 0.600 CA 1.079 16 residues pruned to eliminate duplicates Z: 15 9.599 1.904 0.315 0.455 0.929 0.429 CB 1.155 15 residues pruned to eliminate duplicates Z: 7 7.302 1.947 0.182 0.477 1.000 0.833 CB 1.326 7 residues pruned to eliminate duplicates Z: 6 9.282 2.066 0.162 0.585 1.000 0.600 CA 1.593 6 residues pruned to eliminate duplicates Z: 19 9.331 1.784 0.116 0.478 0.944 0.611 CB 1.196 19 residues pruned to eliminate duplicates Z: 8 5.830 1.704 0.133 0.492 0.857 0.429 N 1.343 8 residues pruned to eliminate duplicates Z: 9 3.256 1.793 -0.008 0.589 1.000 0.625 CB 0.594 9 residues pruned to eliminate duplicates Z: 11 5.082 1.715 0.283 0.492 0.800 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 4.369 1.779 0.126 0.434 0.778 0.556 N 1.002 10 residues pruned to eliminate duplicates Z: 14 6.373 1.588 0.400 0.382 0.846 0.231 CB 1.065 13 residues pruned to eliminate duplicates Z: 6 6.020 1.962 0.060 0.847 1.000 0.400 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 6.331 1.442 0.409 0.786 0.857 0.571 C 1.069 8 residues pruned to eliminate duplicates Z: 18 12.546 1.940 0.261 0.478 0.824 0.471 CB 1.544 18 residues pruned to eliminate duplicates Z: 9 5.296 1.578 0.282 0.566 0.750 0.500 CA 1.158 9 residues pruned to eliminate duplicates Z: 33 18.008 1.851 0.431 0.421 0.938 0.500 CB 1.392 33 residues pruned to eliminate duplicates Z: 19 14.824 1.906 0.426 0.429 0.889 0.444 CB 1.557 19 residues pruned to eliminate duplicates Z: 18 11.756 1.936 0.350 0.450 0.765 0.471 CB 1.502 18 residues pruned to eliminate duplicates Z: 19 11.816 1.993 0.449 0.345 0.889 0.444 CA 1.284 19 residues pruned to eliminate duplicates Z: 22 15.475 1.996 0.349 0.463 0.857 0.619 CB 1.520 22 residues pruned to eliminate duplicates Z: 19 11.466 2.012 0.340 0.401 0.889 0.500 CA 1.252 19 residues pruned to eliminate duplicates Z: 30 17.456 1.977 0.390 0.390 0.931 0.483 CA 1.423 30 residues pruned to eliminate duplicates Z: 17 13.341 2.003 0.325 0.453 0.812 0.562 CB 1.622 17 residues pruned to eliminate duplicates Z: 18 14.622 1.944 0.499 0.434 0.882 0.529 CB 1.476 18 residues pruned to eliminate duplicates Z: 21 14.198 1.977 0.261 0.441 0.950 0.550 CA 1.425 21 residues pruned to eliminate duplicates Z: 24 14.372 1.906 0.422 0.364 0.913 0.478 CB 1.401 24 residues pruned to eliminate duplicates Z: 31 19.878 1.958 0.410 0.460 0.967 0.667 CB 1.416 31 residues pruned to eliminate duplicates Z: 30 18.337 2.016 0.278 0.431 0.931 0.552 CA 1.525 30 residues pruned to eliminate duplicates Z: 32 19.295 1.951 0.347 0.433 0.935 0.452 CA 1.511 32 residues pruned to eliminate duplicates Z: 6 2.507 1.217 0.563 0.477 0.800 0.800 N 0.754 6 residues pruned to eliminate duplicates Z: 33 19.562 1.950 0.361 0.486 0.906 0.625 CA 1.458 33 residues pruned to eliminate duplicates Z: 6 3.170 1.595 0.381 0.263 0.800 0.600 CA 1.054 6 residues pruned to eliminate duplicates Z: 30 20.223 2.001 0.414 0.485 0.931 0.621 CB 1.447 30 residues pruned to eliminate duplicates Z: 35 18.627 1.946 0.418 0.418 0.853 0.471 CB 1.477 35 residues pruned to eliminate duplicates Z: 33 14.371 1.910 0.325 0.376 0.875 0.562 CB 1.309 33 residues pruned to eliminate duplicates Z: 30 17.960 1.969 0.281 0.439 0.931 0.448 CA 1.511 30 residues pruned to eliminate duplicates Z: 32 19.064 1.949 0.288 0.452 0.968 0.581 CB 1.480 32 residues pruned to eliminate duplicates Z: 33 17.798 1.910 0.391 0.417 0.906 0.594 CA 1.426 33 residues pruned to eliminate duplicates Z: 10 4.649 1.665 0.297 0.325 0.778 0.222 CB 1.119 10 residues pruned to eliminate duplicates Z: 8 3.352 1.655 0.517 0.079 0.714 0.286 N 1.219 8 residues pruned to eliminate duplicates Z: 14 8.681 1.829 0.421 0.349 0.846 0.385 CA 1.289 14 residues pruned to eliminate duplicates Z: 15 7.727 1.782 0.404 0.277 0.857 0.571 CB 1.240 15 residues pruned to eliminate duplicates Z: 15 8.549 1.734 0.394 0.393 0.786 0.500 CA 1.348 15 residues pruned to eliminate duplicates Z: 33 12.973 1.795 0.272 0.351 0.875 0.594 CA 1.349 33 residues pruned to eliminate duplicates Z: 15 8.214 1.747 0.334 0.388 0.929 0.643 CA 1.142 15 residues pruned to eliminate duplicates Z: 30 15.382 1.901 0.406 0.376 0.862 0.586 CA 1.415 30 residues pruned to eliminate duplicates Z: 31 15.845 1.914 0.435 0.367 0.867 0.500 CA 1.402 31 residues pruned to eliminate duplicates Z: 31 16.226 1.895 0.447 0.357 0.900 0.633 CB 1.402 31 residues pruned to eliminate duplicates Z: 29 18.710 1.974 0.467 0.395 0.893 0.536 CA 1.528 29 residues pruned to eliminate duplicates Z: 32 15.907 1.868 0.511 0.406 0.839 0.516 CB 1.332 32 residues pruned to eliminate duplicates Z: 33 15.859 1.873 0.454 0.353 0.875 0.500 CA 1.379 33 residues pruned to eliminate duplicates Z: 31 16.686 1.853 0.493 0.360 0.900 0.567 CA 1.423 31 residues pruned to eliminate duplicates Z: 32 17.847 1.911 0.517 0.368 0.903 0.548 CA 1.410 33 residues pruned to eliminate duplicates Z: 8 5.726 1.720 0.427 0.521 0.857 0.571 CA 1.008 8 residues pruned to eliminate duplicates Z: 19 14.562 1.945 0.568 0.425 0.833 0.556 CA 1.460 19 residues pruned to eliminate duplicates Z: 30 18.380 1.929 0.622 0.372 0.897 0.517 CA 1.395 30 residues pruned to eliminate duplicates Z: 27 14.570 1.864 0.497 0.320 0.923 0.462 CA 1.353 27 residues pruned to eliminate duplicates Z: 33 17.252 1.831 0.535 0.372 0.875 0.562 CA 1.422 33 residues pruned to eliminate duplicates Z: 32 15.806 1.865 0.484 0.342 0.903 0.548 CB 1.349 32 residues pruned to eliminate duplicates Z: 30 16.401 1.932 0.480 0.362 0.862 0.517 CA 1.433 30 residues pruned to eliminate duplicates Z: 7 6.460 1.723 0.730 0.589 0.667 0.500 N 1.219 7 residues pruned to eliminate duplicates Z: 13 5.811 1.569 0.692 0.413 0.750 0.333 CA 0.923 6 1.848 1.382 0.260 0.222 0.800 0.600 CA 0.822 ? Z: 7 2.257 1.345 0.564 0.376 0.667 0.167 N 0.751 5 residues pruned to eliminate duplicates Z: 6 2.750 1.448 0.770 0.536 0.600 0.200 CA 0.772 5 residues pruned to eliminate duplicates Z: 14 6.372 1.604 0.142 0.560 0.769 0.462 CB 1.182 Z: 13 7.616 1.574 0.599 0.498 0.667 0.583 N 1.313 14 residues pruned to eliminate duplicates Z: 10 9.553 1.640 0.411 0.742 0.889 0.778 CB 1.247 13 residues pruned to eliminate duplicates Z: 7 5.048 1.404 0.404 0.834 0.833 0.667 CB 0.940 6 residues pruned to eliminate duplicates Z: 7 4.497 1.450 0.264 0.617 0.833 0.667 CA 1.076 7 residues pruned to eliminate duplicates Z: 6 2.429 1.606 0.058 0.566 0.600 0.400 CB 1.000 6 residues pruned to eliminate duplicates Z: 16 6.903 1.648 0.231 0.383 0.800 0.267 CB 1.243 8 residues pruned to eliminate duplicates Z: 9 7.309 1.669 0.384 0.697 0.875 0.375 CB 1.068 9 residues pruned to eliminate duplicates Z: 14 7.199 1.662 0.298 0.485 0.846 0.385 CB 1.111 14 residues pruned to eliminate duplicates Z: 14 4.597 1.588 0.260 0.314 0.692 0.308 CB 1.130 14 residues pruned to eliminate duplicates Z: 11 5.873 1.737 0.282 0.353 0.800 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 8 3.080 1.554 0.262 0.213 0.714 0.286 CB 1.165 8 residues pruned to eliminate duplicates Z: 11 4.896 1.630 0.273 0.337 0.800 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 15 5.651 1.710 0.240 0.289 0.714 0.429 CB 1.265 13 residues pruned to eliminate duplicates Z: 7 3.491 1.521 0.316 0.352 1.000 0.667 CA 0.835 7 residues pruned to eliminate duplicates Z: 9 2.276 1.689 0.226 0.088 0.625 0.125 CA 1.057 9 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 33 D: 8 E: 21 F: 6 G: 19 H: 15 CC for partial structure against native data = 18.94 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.345, Connect. = 0.605 for dens.mod. cycle 1 = 0.300, Contrast = 0.388, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.434, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.428, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.423, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.421, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.422, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.422, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1912 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 253 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.633 1.926 0.159 0.516 0.667 0.667 N 1.251 B: 9 9.992 2.089 0.308 0.681 0.875 0.875 CA 1.252 C: 36 14.614 1.882 0.176 0.464 0.914 0.600 CB 1.267 9 residues pruned to eliminate duplicates D: 8 6.943 1.821 0.435 0.309 0.857 0.714 CA 1.448 E: 9 7.901 1.964 0.456 0.477 0.750 0.625 CB 1.333 9 residues pruned to eliminate duplicates F: 20 13.035 1.999 0.306 0.450 0.842 0.737 CA 1.432 20 residues pruned to eliminate duplicates G: 8 4.000 1.708 0.121 0.438 0.857 0.714 CB 0.982 H: 18 11.538 1.883 0.264 0.553 0.882 0.647 CB 1.265 18 residues pruned to eliminate duplicates I: 18 11.517 1.853 0.200 0.474 0.882 0.529 CB 1.461 J: 12 9.999 1.926 0.320 0.506 0.909 0.545 CA 1.296 12 residues pruned to eliminate duplicates K: 6 4.331 1.681 0.102 0.677 1.000 1.000 CB 0.889 6 residues pruned to eliminate duplicates L: 8 4.028 1.472 0.134 0.758 0.857 0.286 CB 0.845 8 residues pruned to eliminate duplicates M: 6 3.833 1.911 -0.170 0.601 0.800 0.600 CB 1.226 6 residues pruned to eliminate duplicates N: 7 4.927 1.747 0.276 0.476 0.833 0.500 CB 1.110 O: 19 12.037 1.903 0.437 0.482 0.833 0.556 CA 1.267 18 residues pruned to eliminate duplicates P: 6 4.031 1.768 0.720 0.293 0.800 0.800 N 0.935 Q: 18 12.689 1.983 0.334 0.441 0.882 0.471 CB 1.401 29 residues pruned to eliminate duplicates R: 6 5.652 1.519 0.359 0.711 1.000 0.800 C 1.011 S: 6 7.110 1.734 0.059 0.814 1.000 0.800 CA 1.317 T: 9 2.850 1.546 0.026 0.402 0.750 0.500 N 0.939 8 residues pruned to eliminate duplicates U: 16 8.021 1.690 0.432 0.504 0.800 0.667 CB 1.066 16 residues pruned to eliminate duplicates V: 10 10.353 1.753 0.387 0.805 0.889 0.778 CB 1.224 6 residues pruned to eliminate duplicates W: 9 9.826 1.662 0.835 0.878 1.000 0.500 CB 0.827 9 residues pruned to eliminate duplicates X: 6 4.695 1.716 0.336 0.327 0.800 0.600 CA 1.385 Y: 22 12.633 1.880 0.247 0.392 0.952 0.571 CB 1.384 22 residues pruned to eliminate duplicates 6 1.284 1.262 -0.157 0.451 0.800 0.400 N 0.710 ? Z: 10 9.648 2.069 0.349 0.373 0.889 0.444 CB 1.484 10 residues pruned to eliminate duplicates Z: 8 4.463 1.548 0.135 0.432 1.000 0.429 CB 1.030 6 1.988 1.681 0.292 0.483 0.600 0.400 CB 0.694 ? Z: 21 13.857 1.938 0.416 0.475 0.850 0.600 CA 1.362 21 residues pruned to eliminate duplicates Z: 18 11.420 1.850 0.122 0.511 1.000 0.529 CB 1.319 18 residues pruned to eliminate duplicates Z: 6 2.187 1.557 0.216 0.290 0.800 0.400 CA 0.817 Z: 6 7.203 1.948 -0.084 0.703 1.000 0.800 CB 1.500 8 residues pruned to eliminate duplicates Z: 10 3.322 1.536 0.175 0.361 0.667 0.556 CB 1.068 Z: 7 3.698 1.484 0.030 0.455 0.833 0.667 O 1.242 Z: 6 3.585 1.520 0.147 0.341 0.800 0.600 CA 1.368 Z: 10 6.042 1.698 0.722 0.334 0.778 0.556 CB 1.062 10 residues pruned to eliminate duplicates Z: 9 4.896 1.552 0.543 0.418 0.750 0.250 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 6.330 1.701 0.199 0.524 1.000 0.667 CA 1.238 7 residues pruned to eliminate duplicates Z: 6 2.581 1.486 -0.014 0.376 0.800 0.600 CB 1.124 Z: 7 4.023 1.618 0.289 0.595 1.000 0.667 CB 0.720 Z: 6 3.706 1.777 0.540 0.530 0.600 0.600 CB 0.980 Z: 6 3.969 1.339 0.119 0.663 1.000 0.800 CA 1.020 Z: 6 4.223 1.844 0.246 0.297 0.800 0.400 CB 1.290 Z: 7 5.049 1.514 0.386 0.769 1.000 0.667 CB 0.774 Z: 7 7.061 1.791 0.081 0.538 1.000 0.500 N 1.433 7 residues pruned to eliminate duplicates 9 1.990 1.385 0.189 0.233 0.625 0.500 CB 0.933 ? 7 1.813 1.346 0.110 0.469 0.833 0.667 CB 0.613 ? Z: 7 8.804 1.656 0.450 0.845 1.000 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 10 4.360 1.436 0.296 0.392 0.778 0.556 N 1.125 Z: 7 2.454 1.582 0.130 0.473 0.667 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 8 3.354 1.423 0.294 0.400 0.714 0.571 CB 1.071 Z: 9 4.868 1.712 0.264 0.290 0.875 0.625 CB 1.151 Z: 7 6.268 1.293 0.865 0.539 1.000 0.500 O 1.021 Z: 6 4.976 1.460 0.693 0.767 0.800 0.600 CB 0.889 6 residues pruned to eliminate duplicates Z: 7 5.347 1.484 0.092 0.593 1.000 0.667 CB 1.232 Z: 11 4.099 1.704 0.368 0.202 0.600 0.400 CA 1.320 11 residues pruned to eliminate duplicates 6 1.185 1.050 0.129 0.245 0.800 0.600 CA 0.750 ? 8 1.817 1.291 -0.271 0.272 1.000 0.429 O 0.946 ? Z: 10 2.687 1.460 0.152 0.306 0.778 0.444 CB 0.850 Z: 7 2.168 1.111 0.848 0.260 0.667 0.333 CB 0.851 Z: 6 2.752 1.282 0.413 0.337 0.800 0.200 CA 1.014 6 0.935 1.185 0.534 0.486 0.800 0.400 CB 0.292 ? Z: 7 4.077 1.346 0.858 0.432 0.833 0.500 CB 0.857 Z: 9 3.963 1.527 0.311 0.839 0.875 0.750 CB 0.597 9 residues pruned to eliminate duplicates Z: 7 3.706 1.334 0.420 0.463 1.000 0.500 CB 0.830 Z: 8 3.704 1.608 0.075 0.527 0.714 0.429 CB 1.104 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.091 1.526 0.295 0.393 0.833 0.667 CB 1.136 10 residues pruned to eliminate duplicates 6 1.278 1.298 0.665 0.285 0.400 0.200 CA 0.843 ? Z: 8 7.311 1.572 0.449 0.848 1.000 0.857 CB 0.900 8 residues pruned to eliminate duplicates Z: 15 13.744 2.009 0.309 0.555 0.857 0.643 CB 1.544 15 residues pruned to eliminate duplicates Z: 19 12.698 1.875 0.431 0.487 0.889 0.556 CB 1.272 19 residues pruned to eliminate duplicates Z: 16 15.791 1.984 0.562 0.453 0.933 0.467 CA 1.480 21 residues pruned to eliminate duplicates Z: 6 5.174 1.512 0.965 0.745 1.000 0.400 CA 0.626 6 residues pruned to eliminate duplicates Z: 17 9.610 1.861 0.260 0.482 0.812 0.562 CA 1.284 17 residues pruned to eliminate duplicates Z: 17 16.182 1.928 0.488 0.607 0.938 0.688 CB 1.358 15 residues pruned to eliminate duplicates Z: 14 8.271 1.511 0.638 0.637 0.923 0.769 CB 0.883 14 residues pruned to eliminate duplicates Z: 16 10.911 1.902 0.186 0.480 0.867 0.467 CA 1.470 16 residues pruned to eliminate duplicates Z: 18 12.073 1.872 0.357 0.436 0.882 0.471 CB 1.395 18 residues pruned to eliminate duplicates Z: 23 11.310 1.767 0.326 0.454 0.818 0.409 CA 1.318 23 residues pruned to eliminate duplicates Z: 14 9.705 1.963 0.145 0.414 0.923 0.538 CB 1.419 14 residues pruned to eliminate duplicates Z: 14 12.003 2.067 0.342 0.411 0.923 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 28 15.878 1.954 0.190 0.456 0.963 0.444 CB 1.427 37 residues pruned to eliminate duplicates Z: 7 2.500 1.431 0.731 0.273 0.667 0.167 CA 0.799 7 residues pruned to eliminate duplicates Z: 29 17.993 2.024 0.287 0.417 0.964 0.607 CB 1.476 27 residues pruned to eliminate duplicates Z: 6 4.749 1.839 0.554 0.492 0.800 0.800 CA 0.936 6 residues pruned to eliminate duplicates Z: 31 18.693 2.014 0.324 0.422 0.933 0.567 CB 1.487 30 residues pruned to eliminate duplicates Z: 6 3.531 1.381 0.573 0.491 1.000 0.600 CA 0.733 6 residues pruned to eliminate duplicates Z: 30 19.411 2.014 0.281 0.469 0.966 0.586 CB 1.494 31 residues pruned to eliminate duplicates 6 1.130 1.583 -0.310 0.100 1.000 0.400 CA 0.771 ? Z: 6 5.355 1.737 0.210 0.433 1.000 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 16 12.551 2.014 0.210 0.450 1.000 0.533 CA 1.400 15 residues pruned to eliminate duplicates Z: 8 3.738 1.262 0.896 0.480 0.857 0.571 CA 0.703 Z: 6 7.904 1.433 0.544 0.844 1.000 0.800 O 1.188 6 residues pruned to eliminate duplicates Z: 6 5.044 1.480 0.503 0.744 0.800 0.400 O 1.019 6 residues pruned to eliminate duplicates Z: 13 8.430 1.662 0.367 0.560 0.833 0.583 CB 1.213 14 residues pruned to eliminate duplicates Z: 9 8.889 1.524 0.460 0.782 0.875 0.500 CA 1.260 9 residues pruned to eliminate duplicates Z: 14 7.780 1.678 0.279 0.449 0.923 0.385 CB 1.148 12 residues pruned to eliminate duplicates Z: 10 9.071 1.703 0.381 0.786 0.889 0.667 CB 1.125 10 residues pruned to eliminate duplicates Z: 16 5.451 1.627 0.238 0.388 0.733 0.467 CB 1.073 16 residues pruned to eliminate duplicates Z: 16 7.342 1.621 0.234 0.347 0.867 0.333 CB 1.291 14 residues pruned to eliminate duplicates Z: 7 5.348 1.753 0.558 0.586 0.667 0.667 CB 1.104 7 residues pruned to eliminate duplicates Z: 17 5.362 1.674 0.197 0.276 0.688 0.375 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 7.328 1.622 0.518 0.606 0.818 0.273 CB 0.992 12 residues pruned to eliminate duplicates Z: 11 3.483 1.667 -0.083 0.194 0.800 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 12 8.449 1.708 0.529 0.450 0.909 0.455 CB 1.130 12 residues pruned to eliminate duplicates Z: 22 9.613 1.679 0.404 0.267 0.857 0.333 CB 1.353 20 residues pruned to eliminate duplicates Z: 6 3.333 1.549 0.047 0.396 1.000 0.600 CA 1.025 6 residues pruned to eliminate duplicates Z: 8 3.767 1.744 0.218 0.270 0.857 0.571 CB 1.016 8 residues pruned to eliminate duplicates Z: 21 11.711 1.960 0.339 0.386 0.800 0.500 CA 1.408 21 residues pruned to eliminate duplicates Z: 23 12.773 1.866 0.456 0.365 0.864 0.500 CA 1.342 29 residues pruned to eliminate duplicates Z: 7 7.714 1.504 0.885 0.448 1.000 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 21 10.087 1.886 0.262 0.438 0.800 0.500 CB 1.263 21 residues pruned to eliminate duplicates Z: 18 11.929 1.936 0.314 0.447 0.882 0.529 CA 1.361 18 residues pruned to eliminate duplicates Z: 17 13.869 1.986 0.389 0.491 0.875 0.562 CB 1.450 17 residues pruned to eliminate duplicates Z: 14 15.579 2.036 0.499 0.564 0.923 0.692 CB 1.442 14 residues pruned to eliminate duplicates Z: 14 6.645 1.724 0.393 0.410 0.692 0.538 CA 1.217 14 residues pruned to eliminate duplicates Z: 24 13.552 1.882 0.515 0.405 0.826 0.391 CB 1.326 24 residues pruned to eliminate duplicates Z: 9 5.366 1.603 0.741 0.432 0.625 0.250 CA 1.166 9 residues pruned to eliminate duplicates Z: 15 12.220 1.982 0.421 0.447 0.857 0.357 CB 1.430 15 residues pruned to eliminate duplicates Z: 15 12.235 1.989 0.377 0.504 0.857 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 6 3.479 1.610 0.601 0.100 0.800 0.200 C 1.257 Z: 12 7.685 1.629 0.588 0.761 0.636 0.455 CB 1.117 18 residues pruned to eliminate duplicates Z: 14 6.798 1.738 0.331 0.378 0.769 0.462 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 2.811 1.428 0.566 0.330 0.800 0.800 O 0.846 6 residues pruned to eliminate duplicates Z: 8 6.449 1.807 0.303 0.568 0.857 0.571 N 1.131 10 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 7 E: 33 F: 8 G: 16 H: 22 I: 8 CC for partial structure against native data = 18.77 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.351, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.398, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.437, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.427, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.426, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.427, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.426, Connect. = 0.676 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1900 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 20.231 1.931 0.398 0.479 0.943 0.571 CB 1.373 B: 7 4.148 1.884 0.090 0.534 0.667 0.667 CA 1.198 C: 10 13.454 1.969 0.189 0.868 1.000 0.667 CA 1.401 D: 7 2.983 1.622 0.526 0.316 0.667 0.500 CB 0.904 E: 9 6.752 1.921 0.275 0.603 0.875 0.625 CB 1.010 9 residues pruned to eliminate duplicates F: 12 16.488 1.675 0.932 0.866 1.000 0.636 CB 1.125 10 residues pruned to eliminate duplicates G: 22 14.005 1.938 0.473 0.359 0.857 0.571 CA 1.454 7 residues pruned to eliminate duplicates H: 9 10.773 1.843 0.568 0.863 1.000 0.375 CB 0.967 9 residues pruned to eliminate duplicates I: 27 16.294 1.987 0.460 0.416 0.885 0.500 CA 1.360 27 residues pruned to eliminate duplicates J: 18 11.553 1.897 0.351 0.415 0.882 0.412 CB 1.353 18 residues pruned to eliminate duplicates K: 9 9.915 1.672 0.821 0.856 1.000 0.875 CB 0.849 9 residues pruned to eliminate duplicates L: 23 17.743 2.060 0.363 0.456 0.955 0.636 CA 1.476 23 residues pruned to eliminate duplicates M: 18 11.896 1.921 0.366 0.473 0.765 0.588 CB 1.477 18 residues pruned to eliminate duplicates N: 17 13.959 1.983 0.489 0.471 0.812 0.625 CB 1.498 17 residues pruned to eliminate duplicates O: 9 8.014 1.783 0.273 0.793 1.000 0.625 CA 0.965 9 residues pruned to eliminate duplicates P: 9 7.522 1.867 0.678 0.451 0.750 0.625 CB 1.191 9 residues pruned to eliminate duplicates Q: 9 11.595 1.957 0.458 0.879 0.750 0.750 CA 1.390 9 residues pruned to eliminate duplicates R: 14 5.722 1.887 -0.046 0.318 0.846 0.538 CB 1.274 14 residues pruned to eliminate duplicates S: 11 6.245 1.886 -0.025 0.503 0.800 0.400 CA 1.338 11 residues pruned to eliminate duplicates T: 6 6.580 1.877 0.065 0.758 1.000 0.800 CB 1.171 6 residues pruned to eliminate duplicates U: 9 7.914 1.655 0.424 0.862 1.000 1.000 CB 0.872 9 residues pruned to eliminate duplicates V: 21 14.176 1.971 0.550 0.469 0.800 0.600 CB 1.338 21 residues pruned to eliminate duplicates W: 16 12.050 2.000 0.321 0.425 0.867 0.533 CB 1.468 16 residues pruned to eliminate duplicates X: 11 9.891 1.766 0.724 0.774 0.600 0.300 CB 1.344 11 residues pruned to eliminate duplicates Y: 14 9.860 1.931 0.289 0.504 0.769 0.615 CB 1.421 14 residues pruned to eliminate duplicates Z: 8 2.689 1.557 -0.160 0.311 0.857 0.286 CB 1.118 Z: 6 2.382 1.328 0.129 0.298 1.000 0.400 CB 0.890 Z: 8 3.844 1.686 -0.037 0.429 0.714 0.286 N 1.349 Z: 7 2.474 1.711 -0.005 0.616 0.500 0.500 CA 1.062 Z: 8 2.625 1.408 0.700 0.419 0.714 0.286 N 0.631 Z: 7 4.262 1.647 0.348 0.346 0.833 0.333 N 1.112 Z: 6 3.863 1.499 0.351 0.826 1.000 0.600 CB 0.643 Z: 6 4.027 1.313 0.497 0.633 1.000 0.400 CB 0.809 6 1.918 1.471 0.451 0.300 0.400 0.400 C 1.256 ? Z: 6 4.209 1.390 0.519 0.578 0.800 0.600 CB 1.034 6 residues pruned to eliminate duplicates Z: 7 3.876 1.295 0.535 0.336 1.000 0.667 CB 0.952 Z: 9 11.632 1.703 0.710 0.812 1.000 0.625 CB 1.076 9 residues pruned to eliminate duplicates Z: 7 6.584 1.598 0.314 0.567 1.000 0.333 C 1.200 7 residues pruned to eliminate duplicates Z: 6 4.045 1.960 0.393 0.532 0.600 0.600 CB 1.069 Z: 6 9.972 1.727 0.840 0.818 0.800 0.800 CB 1.332 6 residues pruned to eliminate duplicates Z: 9 2.858 1.377 0.693 0.263 0.625 0.250 CB 0.909 Z: 6 2.286 1.394 0.732 0.296 0.800 0.400 CB 0.665 Z: 13 4.388 1.572 0.111 0.382 0.833 0.500 CB 0.987 13 residues pruned to eliminate duplicates Z: 6 2.851 1.529 0.377 0.744 0.400 0.200 O 1.217 Z: 9 14.281 1.864 0.503 0.854 1.000 0.500 CB 1.331 18 residues pruned to eliminate duplicates Z: 6 3.941 1.481 0.091 0.672 0.800 0.800 CA 1.163 Z: 10 7.141 1.706 0.750 0.780 0.778 0.667 CB 0.801 6 residues pruned to eliminate duplicates Z: 9 7.498 1.668 0.470 0.845 1.000 0.750 CB 0.804 9 residues pruned to eliminate duplicates Z: 6 3.272 1.301 0.306 0.590 0.800 0.600 O 0.987 6 1.394 1.326 -0.156 0.388 0.800 0.400 CB 0.784 ? Z: 7 3.371 1.611 -0.048 0.394 0.833 0.667 CB 1.206 Z: 9 2.641 1.233 0.296 0.332 0.750 0.625 C 0.937 Z: 6 2.423 1.444 0.082 0.204 0.800 0.400 O 1.231 Z: 8 3.316 1.676 0.341 0.319 0.571 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 5.333 1.780 0.476 0.298 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates 6 1.408 1.434 0.532 0.405 0.600 0.400 CB 0.528 ? 6 1.695 1.263 -0.014 0.745 0.800 0.600 CB 0.611 ? Z: 17 9.535 1.877 0.119 0.422 0.938 0.562 CB 1.313 17 residues pruned to eliminate duplicates Z: 7 2.848 1.748 0.202 0.280 0.667 0.500 CB 1.064 7 residues pruned to eliminate duplicates Z: 11 3.994 1.640 -0.017 0.304 0.800 0.400 CB 1.218 Z: 6 2.766 1.620 0.091 0.531 0.800 0.800 CB 0.849 13 residues pruned to eliminate duplicates Z: 11 3.940 1.351 0.473 0.329 0.800 0.600 CA 0.943 Z: 7 6.135 1.832 -0.040 0.635 1.000 0.833 CB 1.254 Z: 6 3.262 1.697 0.167 0.510 0.600 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 7 3.592 1.708 0.272 0.263 0.833 0.500 N 1.061 7 residues pruned to eliminate duplicates Z: 6 2.048 1.162 0.155 0.471 0.800 0.600 CA 0.878 Z: 12 17.122 1.758 0.721 0.833 0.909 0.545 N 1.408 11 residues pruned to eliminate duplicates 6 1.568 1.549 0.022 0.214 0.600 0.200 CB 1.033 ? Z: 6 2.739 1.566 0.511 0.100 0.800 0.200 CB 1.079 6 1.239 1.269 0.257 0.378 0.800 0.400 CB 0.495 ? Z: 7 4.708 1.309 0.395 0.666 1.000 0.500 CB 0.902 Z: 7 2.673 1.476 0.437 0.314 0.833 0.500 N 0.759 7 residues pruned to eliminate duplicates Z: 24 15.731 1.880 0.302 0.469 1.000 0.522 CB 1.383 24 residues pruned to eliminate duplicates Z: 6 2.363 1.091 0.451 0.543 0.800 0.400 CB 0.800 Z: 27 13.527 1.812 0.446 0.398 0.962 0.615 CA 1.173 26 residues pruned to eliminate duplicates 6 1.323 1.005 0.254 0.294 0.800 0.600 N 0.739 ? Z: 7 4.743 1.090 0.788 0.715 1.000 0.500 N 0.818 Z: 12 5.949 1.789 0.317 0.352 0.818 0.455 CB 1.092 12 residues pruned to eliminate duplicates 6 1.365 1.162 0.055 0.279 0.800 0.600 C 0.798 ? Using tripeptides from previous cycle as seeds Z: 11 12.531 1.779 0.278 0.818 1.000 0.800 CA 1.322 11 residues pruned to eliminate duplicates Z: 9 6.634 1.755 0.351 0.529 1.000 0.625 CB 0.962 9 residues pruned to eliminate duplicates Z: 9 6.982 1.719 0.348 0.589 0.875 0.625 CA 1.118 9 residues pruned to eliminate duplicates Z: 12 11.173 1.739 0.360 0.682 0.909 0.636 CA 1.326 12 residues pruned to eliminate duplicates Z: 11 13.338 1.853 0.384 0.750 0.900 0.600 CA 1.462 11 residues pruned to eliminate duplicates Z: 13 12.328 1.790 0.520 0.613 0.833 0.583 CB 1.410 13 residues pruned to eliminate duplicates Z: 7 4.079 1.656 0.911 0.454 0.667 0.333 N 0.827 7 residues pruned to eliminate duplicates Z: 6 4.838 1.683 0.749 0.507 0.600 0.400 N 1.217 6 residues pruned to eliminate duplicates Z: 10 4.612 1.768 0.260 0.289 0.778 0.444 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 3.394 1.738 -0.205 0.435 1.000 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 7 3.310 1.738 0.166 0.221 0.833 0.500 N 1.111 7 residues pruned to eliminate duplicates Z: 8 3.485 1.691 -0.041 0.190 1.000 0.571 N 1.177 8 residues pruned to eliminate duplicates Z: 6 4.610 1.771 0.227 0.270 1.000 0.600 N 1.232 6 residues pruned to eliminate duplicates Z: 9 4.261 1.252 0.373 0.578 0.875 0.375 N 0.929 Z: 8 10.508 1.828 0.243 0.819 1.000 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 11 6.258 1.587 0.328 0.578 0.800 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 12 7.769 1.657 0.297 0.579 0.909 0.455 CB 1.111 12 residues pruned to eliminate duplicates Z: 20 10.969 1.815 0.424 0.360 0.842 0.421 CB 1.344 20 residues pruned to eliminate duplicates Z: 18 14.876 1.959 0.539 0.437 0.882 0.529 CA 1.448 18 residues pruned to eliminate duplicates Z: 16 13.262 1.991 0.581 0.437 0.867 0.600 CA 1.341 16 residues pruned to eliminate duplicates Z: 18 9.766 1.887 0.564 0.302 0.765 0.353 CA 1.310 18 residues pruned to eliminate duplicates Z: 30 16.243 1.903 0.332 0.436 0.966 0.483 CA 1.317 30 residues pruned to eliminate duplicates Z: 15 13.119 2.017 0.241 0.517 0.929 0.714 CA 1.483 15 residues pruned to eliminate duplicates Z: 22 14.630 1.893 0.451 0.497 0.905 0.667 CB 1.288 22 residues pruned to eliminate duplicates Z: 12 11.421 2.061 0.449 0.448 0.818 0.636 CA 1.487 12 residues pruned to eliminate duplicates Z: 15 9.259 1.948 0.131 0.476 0.929 0.643 CB 1.239 15 residues pruned to eliminate duplicates Z: 7 6.803 2.147 0.166 0.312 0.833 0.500 CB 1.639 7 residues pruned to eliminate duplicates Z: 9 5.301 1.950 0.048 0.392 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 39 18.061 1.853 0.328 0.400 0.974 0.526 CB 1.358 39 residues pruned to eliminate duplicates Z: 32 19.022 2.008 0.233 0.416 1.000 0.548 CB 1.507 32 residues pruned to eliminate duplicates Z: 24 18.651 1.989 0.537 0.445 0.957 0.609 CB 1.407 24 residues pruned to eliminate duplicates Z: 8 4.581 1.725 0.684 0.376 0.857 0.714 CA 0.794 8 residues pruned to eliminate duplicates Z: 23 15.694 2.036 0.385 0.374 0.909 0.545 CB 1.492 23 residues pruned to eliminate duplicates Z: 24 15.039 1.961 0.362 0.463 0.870 0.522 CA 1.402 24 residues pruned to eliminate duplicates Z: 18 14.033 1.957 0.397 0.399 0.941 0.588 CA 1.471 18 residues pruned to eliminate duplicates Z: 24 20.067 2.019 0.427 0.573 1.000 0.652 CA 1.354 24 residues pruned to eliminate duplicates Z: 15 13.930 2.059 0.315 0.420 1.000 0.714 CA 1.495 15 residues pruned to eliminate duplicates Z: 33 17.637 1.978 0.320 0.466 0.844 0.500 CA 1.464 33 residues pruned to eliminate duplicates Z: 17 13.105 1.946 0.363 0.429 0.938 0.438 CB 1.418 17 residues pruned to eliminate duplicates Z: 33 17.648 1.949 0.334 0.423 0.906 0.594 CA 1.434 33 residues pruned to eliminate duplicates Z: 24 14.522 1.955 0.328 0.434 0.957 0.478 CB 1.306 24 residues pruned to eliminate duplicates Z: 24 12.624 1.996 0.271 0.320 0.913 0.391 CB 1.386 24 residues pruned to eliminate duplicates Z: 32 20.084 2.015 0.390 0.442 0.968 0.548 CB 1.413 32 residues pruned to eliminate duplicates Z: 24 13.365 1.994 0.282 0.346 0.913 0.435 CA 1.411 24 residues pruned to eliminate duplicates Z: 24 14.491 1.973 0.332 0.406 0.913 0.522 CB 1.390 24 residues pruned to eliminate duplicates Z: 12 4.101 1.448 0.912 0.312 0.636 0.273 CB 0.864 Z: 8 4.691 1.439 0.861 0.578 0.857 0.429 N 0.717 8 residues pruned to eliminate duplicates Z: 6 3.634 1.448 0.690 0.708 0.800 0.200 CA 0.687 9 residues pruned to eliminate duplicates Z: 9 3.622 1.350 0.493 0.487 0.750 0.250 CA 0.858 9 residues pruned to eliminate duplicates Z: 7 6.660 1.720 0.867 0.564 0.833 0.167 CB 0.955 7 residues pruned to eliminate duplicates Z: 8 9.723 1.581 0.837 0.800 1.000 0.429 CB 0.974 11 residues pruned to eliminate duplicates Z: 10 10.098 1.759 0.461 0.827 0.889 0.556 CB 1.110 7 residues pruned to eliminate duplicates Z: 8 7.818 1.778 0.544 0.835 0.857 0.714 CB 0.941 8 residues pruned to eliminate duplicates Z: 18 8.703 1.761 0.215 0.533 0.824 0.353 CB 1.160 10 residues pruned to eliminate duplicates Z: 10 10.553 1.601 0.624 0.729 1.000 0.222 CB 1.101 10 residues pruned to eliminate duplicates Z: 12 10.739 1.815 0.645 0.768 0.818 0.455 CB 1.045 12 residues pruned to eliminate duplicates Z: 11 6.552 1.771 0.298 0.511 0.800 0.300 CB 1.114 11 residues pruned to eliminate duplicates Z: 11 4.797 1.659 0.757 0.494 0.900 0.500 CB 0.582 11 residues pruned to eliminate duplicates Z: 17 10.549 1.765 0.292 0.451 0.875 0.500 CB 1.390 17 residues pruned to eliminate duplicates Z: 13 6.783 1.644 0.483 0.508 0.833 0.167 CB 0.956 13 residues pruned to eliminate duplicates Z: 7 2.172 1.554 0.034 0.087 0.833 0.333 N 1.127 7 residues pruned to eliminate duplicates Z: 16 11.606 1.754 0.489 0.492 0.867 0.467 CB 1.334 16 residues pruned to eliminate duplicates Z: 7 4.449 2.067 0.509 0.338 0.500 0.333 CA 1.391 7 residues pruned to eliminate duplicates Z: 8 4.901 1.808 0.454 0.306 0.714 0.286 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 2.344 1.531 0.453 0.394 0.800 0.400 CA 0.659 6 residues pruned to eliminate duplicates Z: 18 11.985 1.979 0.317 0.483 0.824 0.529 CA 1.377 18 residues pruned to eliminate duplicates Z: 22 10.856 1.927 0.422 0.339 0.714 0.524 CA 1.443 22 residues pruned to eliminate duplicates Z: 16 10.150 1.942 0.270 0.438 0.800 0.533 CA 1.416 16 residues pruned to eliminate duplicates Z: 25 8.475 1.811 0.400 0.295 0.750 0.417 CB 1.145 25 residues pruned to eliminate duplicates Z: 26 10.177 1.900 0.314 0.376 0.800 0.440 CA 1.163 26 residues pruned to eliminate duplicates Z: 19 13.639 1.901 0.446 0.448 0.833 0.500 CA 1.481 19 residues pruned to eliminate duplicates Z: 19 12.623 1.958 0.439 0.416 0.833 0.556 CB 1.384 25 residues pruned to eliminate duplicates Z: 6 6.038 1.761 0.198 0.485 1.000 0.400 CA 1.299 6 residues pruned to eliminate duplicates Z: 14 8.298 1.868 0.186 0.446 0.923 0.538 CA 1.189 14 residues pruned to eliminate duplicates Z: 18 11.270 1.894 0.363 0.481 0.824 0.412 CB 1.311 18 residues pruned to eliminate duplicates Z: 11 4.424 1.792 0.270 0.269 0.700 0.300 CA 1.142 11 residues pruned to eliminate duplicates Z: 14 6.125 1.688 0.338 0.337 0.769 0.231 CB 1.168 9 residues pruned to eliminate duplicates 6 1.727 1.560 0.434 0.253 0.400 0.400 CA 1.146 ? 116 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 8 D: 37 E: 8 F: 16 G: 19 H: 9 CC for partial structure against native data = 19.55 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.350, Connect. = 0.608 for dens.mod. cycle 1 = 0.300, Contrast = 0.405, Connect. = 0.638 for dens.mod. cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.441, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.435, Connect. = 0.667 for dens.mod. cycle 5 = 0.300, Contrast = 0.430, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.428, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.427, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.427, Connect. = 0.673 for dens.mod. cycle 9 = 0.300, Contrast = 0.427, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1863 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 15.193 1.943 0.325 0.460 0.917 0.542 CA 1.369 B: 18 14.629 2.029 0.422 0.419 0.882 0.529 CB 1.517 10 residues pruned to eliminate duplicates C: 15 15.364 2.046 0.522 0.575 0.929 0.643 CB 1.321 17 residues pruned to eliminate duplicates D: 10 16.480 2.032 0.505 0.860 1.000 0.778 CA 1.320 E: 12 14.532 1.858 0.553 0.841 0.909 0.636 CA 1.246 11 residues pruned to eliminate duplicates F: 10 4.084 1.688 0.324 0.428 1.000 0.667 CB 0.657 G: 19 14.670 2.039 0.472 0.463 0.833 0.556 CB 1.436 H: 9 5.662 1.742 0.142 0.578 1.000 0.625 CB 0.934 10 residues pruned to eliminate duplicates I: 17 12.268 1.896 0.447 0.429 0.875 0.562 CB 1.376 17 residues pruned to eliminate duplicates J: 8 5.751 1.674 0.263 0.446 0.857 0.714 CA 1.268 K: 10 11.044 1.890 0.312 0.845 0.889 0.778 CA 1.242 10 residues pruned to eliminate duplicates L: 20 12.039 1.943 0.450 0.363 0.895 0.368 CA 1.271 20 residues pruned to eliminate duplicates M: 17 14.005 2.005 0.316 0.465 0.938 0.625 CB 1.467 17 residues pruned to eliminate duplicates N: 7 7.857 1.793 0.502 0.593 1.000 0.667 CB 1.090 O: 12 12.734 1.822 0.443 0.790 0.909 0.455 CA 1.246 13 residues pruned to eliminate duplicates P: 15 16.361 1.971 0.461 0.529 0.929 0.500 CB 1.588 15 residues pruned to eliminate duplicates Q: 10 3.060 1.442 -0.022 0.423 1.000 0.444 N 0.784 10 residues pruned to eliminate duplicates R: 12 6.759 1.969 0.146 0.420 0.727 0.455 CB 1.350 12 residues pruned to eliminate duplicates S: 16 14.105 2.027 0.352 0.577 0.933 0.800 CB 1.322 16 residues pruned to eliminate duplicates T: 20 13.418 1.971 0.307 0.465 0.895 0.632 CA 1.384 21 residues pruned to eliminate duplicates U: 7 5.458 1.883 0.071 0.589 0.667 0.667 O 1.521 V: 6 3.467 1.463 0.712 0.292 0.800 0.600 CB 0.976 W: 6 4.323 1.872 -0.031 0.524 0.800 0.600 CB 1.301 7 residues pruned to eliminate duplicates X: 9 6.385 1.708 0.412 0.519 1.000 0.750 CB 0.918 9 residues pruned to eliminate duplicates Y: 6 6.380 1.869 0.103 0.812 0.800 0.800 CB 1.318 6 residues pruned to eliminate duplicates Z: 10 7.505 1.756 0.116 0.477 0.889 0.556 O 1.469 13 residues pruned to eliminate duplicates Z: 9 11.680 1.710 0.653 0.795 1.000 0.750 CB 1.128 7 residues pruned to eliminate duplicates Z: 11 10.313 1.720 0.410 0.848 0.900 0.600 CA 1.109 11 residues pruned to eliminate duplicates Z: 26 17.001 1.966 0.611 0.365 0.920 0.560 CA 1.349 22 residues pruned to eliminate duplicates Z: 16 9.036 1.865 0.313 0.421 0.867 0.533 CA 1.194 14 residues pruned to eliminate duplicates Z: 16 14.801 1.968 0.436 0.561 0.867 0.600 CA 1.470 16 residues pruned to eliminate duplicates Z: 14 12.084 1.921 0.444 0.437 0.923 0.538 CB 1.398 14 residues pruned to eliminate duplicates Z: 11 12.217 1.884 0.448 0.843 1.000 0.700 CA 1.055 10 residues pruned to eliminate duplicates Z: 24 13.488 1.954 0.238 0.470 0.913 0.696 CA 1.313 24 residues pruned to eliminate duplicates Z: 7 6.884 1.468 0.608 0.809 1.000 0.667 C 0.909 Z: 12 6.245 1.770 0.144 0.489 0.818 0.545 CB 1.149 12 residues pruned to eliminate duplicates Z: 7 2.278 1.455 0.183 0.245 0.833 0.333 CB 0.871 7 1.364 1.222 0.452 0.490 0.667 0.667 CB 0.476 ? Z: 8 3.747 1.689 0.275 0.815 0.857 0.857 CB 0.584 Z: 7 5.049 1.706 0.225 0.638 0.833 0.833 CB 1.041 7 residues pruned to eliminate duplicates Z: 39 19.678 1.958 0.411 0.452 0.868 0.579 CB 1.397 39 residues pruned to eliminate duplicates Z: 14 11.877 1.986 0.107 0.518 1.000 0.462 CA 1.472 14 residues pruned to eliminate duplicates Z: 6 2.827 1.605 -0.097 0.508 1.000 0.600 CA 0.865 Z: 6 4.365 1.885 0.194 0.533 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 2.929 1.275 0.453 0.397 1.000 0.600 CA 0.788 Z: 7 4.773 1.558 0.403 0.496 0.833 0.667 CA 1.074 Z: 7 2.233 1.756 0.124 0.281 0.667 0.500 CB 0.887 7 residues pruned to eliminate duplicates Z: 13 11.041 2.098 0.410 0.416 0.833 0.583 CA 1.411 13 residues pruned to eliminate duplicates Z: 10 11.994 1.827 0.833 0.799 0.889 0.444 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 2.098 1.304 -0.013 0.496 1.000 0.500 CB 0.667 Z: 31 17.659 1.978 0.387 0.420 0.933 0.567 CA 1.369 31 residues pruned to eliminate duplicates Z: 6 6.184 1.649 0.100 0.661 1.000 0.800 C 1.314 Z: 9 3.896 1.481 -0.071 0.519 1.000 0.625 CA 0.982 9 residues pruned to eliminate duplicates Z: 7 3.308 1.429 0.779 0.402 1.000 0.667 N 0.589 7 residues pruned to eliminate duplicates 6 1.666 1.337 -0.256 0.449 0.800 0.400 CB 0.986 ? Z: 7 10.227 1.893 0.160 0.745 1.000 0.833 CB 1.527 10 residues pruned to eliminate duplicates Z: 7 7.714 1.720 0.266 0.832 1.000 0.333 CA 1.085 6 residues pruned to eliminate duplicates Z: 9 6.494 1.593 0.530 0.670 0.875 0.875 CB 0.920 Z: 11 3.641 1.233 0.516 0.185 1.000 0.300 CB 0.899 Z: 15 12.593 1.815 0.437 0.496 0.929 0.643 CA 1.396 15 residues pruned to eliminate duplicates Z: 6 8.624 1.989 0.364 0.783 1.000 0.800 CB 1.108 6 residues pruned to eliminate duplicates 7 1.210 1.324 0.069 0.316 0.500 0.500 CA 0.855 ? Z: 18 11.626 1.945 0.283 0.386 0.882 0.588 CA 1.446 24 residues pruned to eliminate duplicates Z: 6 3.253 1.557 0.515 0.375 0.800 0.400 CB 0.881 Z: 12 6.563 1.762 0.287 0.467 0.818 0.545 CB 1.102 12 residues pruned to eliminate duplicates Z: 7 2.616 1.701 -0.006 0.179 0.667 0.333 O 1.396 Z: 6 5.970 1.929 0.644 0.572 1.000 0.200 CB 0.786 6 residues pruned to eliminate duplicates Z: 9 5.795 1.479 0.299 0.511 1.000 0.375 CB 1.055 Z: 9 3.587 1.531 0.382 0.372 0.875 0.500 CB 0.786 Z: 6 4.398 1.619 0.353 0.447 0.800 0.800 CB 1.185 Z: 7 3.146 1.382 0.411 0.548 0.667 0.500 CA 0.943 4 residues pruned to eliminate duplicates Z: 9 8.693 2.028 -0.012 0.864 1.000 0.625 CA 1.125 9 residues pruned to eliminate duplicates Z: 8 2.519 1.390 0.050 0.327 0.857 0.429 CB 0.920 6 residues pruned to eliminate duplicates 10 1.721 1.467 0.245 0.201 0.667 0.333 CB 0.672 ? Z: 7 4.597 1.542 0.439 0.449 0.833 0.500 CA 1.069 9 residues pruned to eliminate duplicates 6 1.701 1.184 0.533 0.563 0.600 0.400 N 0.657 ? Z: 10 4.927 1.293 0.595 0.323 0.889 0.444 CB 1.089 Z: 6 5.670 1.656 0.497 0.390 1.000 0.600 CA 1.150 Z: 9 3.325 1.293 0.398 0.266 0.875 0.375 C 0.970 Z: 8 4.900 1.591 0.463 0.461 0.857 0.714 O 0.966 8 residues pruned to eliminate duplicates Z: 6 3.506 1.505 0.412 0.826 1.000 1.000 CB 0.556 Using tripeptides from previous cycle as seeds Z: 6 3.700 1.593 0.427 0.302 0.800 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 7 6.631 1.849 -0.034 0.726 1.000 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 6 8.984 1.949 0.151 0.741 1.000 0.800 CB 1.444 6 residues pruned to eliminate duplicates Z: 12 13.904 1.820 0.474 0.766 1.000 0.455 CA 1.234 11 residues pruned to eliminate duplicates Z: 10 18.889 2.087 0.697 0.797 0.889 0.667 CA 1.542 10 residues pruned to eliminate duplicates Z: 10 5.510 1.769 0.325 0.359 0.778 0.222 CB 1.173 10 residues pruned to eliminate duplicates Z: 13 8.025 1.737 0.271 0.644 0.750 0.500 N 1.223 13 residues pruned to eliminate duplicates Z: 13 9.672 1.789 0.559 0.680 0.833 0.500 N 1.019 13 residues pruned to eliminate duplicates Z: 15 10.065 1.762 0.421 0.638 0.786 0.500 CA 1.202 15 residues pruned to eliminate duplicates Z: 12 6.998 1.852 0.560 0.678 0.727 0.273 N 0.852 12 residues pruned to eliminate duplicates Z: 8 7.157 1.608 1.295 0.440 0.714 0.571 CA 1.092 Z: 11 15.540 1.871 0.851 0.870 0.900 0.600 N 1.151 19 residues pruned to eliminate duplicates Z: 14 8.681 1.678 0.669 0.660 0.769 0.385 N 0.963 14 residues pruned to eliminate duplicates Z: 8 2.974 1.830 0.031 0.231 0.714 0.571 CB 1.141 Z: 7 5.338 1.554 0.794 0.365 0.833 0.333 CA 1.084 6 residues pruned to eliminate duplicates Z: 7 5.044 1.609 0.537 0.376 0.833 0.333 CB 1.141 7 residues pruned to eliminate duplicates Z: 22 16.907 1.967 0.467 0.467 0.952 0.524 CB 1.388 23 residues pruned to eliminate duplicates Z: 10 10.091 1.592 0.565 0.781 1.000 0.778 CA 1.054 10 residues pruned to eliminate duplicates Z: 21 14.914 1.989 0.390 0.437 0.950 0.600 CB 1.354 21 residues pruned to eliminate duplicates Z: 9 13.397 1.710 0.742 0.826 1.000 0.750 CB 1.199 9 residues pruned to eliminate duplicates Z: 23 13.874 1.992 0.317 0.450 0.864 0.545 CB 1.375 23 residues pruned to eliminate duplicates Z: 16 15.092 2.087 0.585 0.414 0.933 0.533 CB 1.381 16 residues pruned to eliminate duplicates Z: 15 15.920 2.097 0.410 0.530 0.929 0.571 CA 1.504 15 residues pruned to eliminate duplicates Z: 18 14.747 2.000 0.617 0.439 0.882 0.471 CA 1.335 18 residues pruned to eliminate duplicates Z: 22 15.239 1.986 0.528 0.447 0.857 0.571 CA 1.349 22 residues pruned to eliminate duplicates Z: 23 12.750 1.933 0.530 0.406 0.773 0.500 CB 1.313 22 residues pruned to eliminate duplicates Z: 7 3.096 1.427 0.383 0.507 1.000 0.667 CA 0.636 7 residues pruned to eliminate duplicates Z: 18 13.565 1.972 0.373 0.465 0.882 0.588 CB 1.427 18 residues pruned to eliminate duplicates Z: 23 15.457 2.031 0.382 0.459 0.864 0.682 CB 1.418 23 residues pruned to eliminate duplicates Z: 16 15.683 2.080 0.437 0.535 0.933 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 38 22.829 2.001 0.468 0.453 0.919 0.514 CA 1.460 39 residues pruned to eliminate duplicates Z: 9 4.066 1.604 0.746 0.370 0.875 0.375 CA 0.675 9 residues pruned to eliminate duplicates Z: 34 18.859 1.958 0.428 0.421 0.909 0.545 CA 1.401 34 residues pruned to eliminate duplicates Z: 32 19.717 2.029 0.391 0.467 0.903 0.581 CB 1.436 32 residues pruned to eliminate duplicates Z: 34 16.107 1.939 0.325 0.420 0.909 0.455 CA 1.305 34 residues pruned to eliminate duplicates Z: 35 16.160 1.941 0.308 0.408 0.882 0.559 CB 1.362 35 residues pruned to eliminate duplicates Z: 34 17.805 1.981 0.389 0.409 0.879 0.515 CB 1.409 34 residues pruned to eliminate duplicates Z: 6 2.078 1.222 0.668 0.336 0.800 0.400 CA 0.681 6 residues pruned to eliminate duplicates Z: 28 15.881 2.028 0.350 0.383 0.889 0.593 CA 1.421 28 residues pruned to eliminate duplicates Z: 31 19.001 2.099 0.332 0.438 0.900 0.567 CA 1.470 31 residues pruned to eliminate duplicates Z: 39 18.619 1.995 0.467 0.408 0.816 0.526 CB 1.393 39 residues pruned to eliminate duplicates Z: 39 20.748 1.977 0.475 0.407 0.895 0.421 CB 1.422 39 residues pruned to eliminate duplicates Z: 38 19.089 2.000 0.474 0.358 0.865 0.459 CB 1.435 38 residues pruned to eliminate duplicates Z: 8 3.743 1.541 0.525 0.408 0.857 0.000 N 0.773 Z: 7 2.670 1.416 0.807 0.557 0.667 0.167 N 0.604 7 residues pruned to eliminate duplicates Z: 7 2.375 1.470 0.582 0.487 0.833 0.500 CA 0.507 7 residues pruned to eliminate duplicates Z: 8 6.351 1.550 0.932 0.716 0.857 0.429 CA 0.769 8 residues pruned to eliminate duplicates Z: 6 8.217 1.648 0.855 0.761 0.800 0.600 CA 1.193 6 residues pruned to eliminate duplicates Z: 14 5.304 1.536 0.503 0.342 0.923 0.308 CA 0.820 11 residues pruned to eliminate duplicates Z: 11 6.115 1.745 0.453 0.748 0.700 0.400 CB 0.873 11 residues pruned to eliminate duplicates Z: 11 7.845 1.759 0.442 0.776 0.800 0.100 CB 0.958 11 residues pruned to eliminate duplicates Z: 12 7.060 1.718 0.500 0.674 0.818 0.364 CB 0.860 12 residues pruned to eliminate duplicates Z: 16 8.426 1.778 0.376 0.556 0.800 0.400 CB 1.052 28 residues pruned to eliminate duplicates Z: 9 9.827 1.867 0.751 0.739 0.750 0.250 CB 1.143 9 residues pruned to eliminate duplicates Z: 16 7.911 1.653 0.548 0.595 0.733 0.267 CB 0.995 16 residues pruned to eliminate duplicates Z: 16 6.828 1.749 0.209 0.392 0.867 0.400 CB 1.079 16 residues pruned to eliminate duplicates Z: 13 8.337 1.755 0.443 0.487 0.917 0.333 CB 1.050 13 residues pruned to eliminate duplicates Z: 10 5.660 1.724 0.276 0.397 0.778 0.444 CB 1.229 10 residues pruned to eliminate duplicates Z: 16 8.721 1.762 0.340 0.502 0.867 0.400 CB 1.097 16 residues pruned to eliminate duplicates Z: 18 8.604 1.679 0.437 0.506 0.882 0.353 CB 0.974 18 residues pruned to eliminate duplicates Z: 7 2.108 1.580 0.013 0.223 0.667 0.500 O 1.115 7 residues pruned to eliminate duplicates Z: 18 13.986 2.013 0.571 0.371 0.882 0.412 CB 1.396 17 residues pruned to eliminate duplicates Z: 6 6.003 1.748 0.456 0.438 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 18 16.669 2.025 0.472 0.519 0.882 0.706 CB 1.509 18 residues pruned to eliminate duplicates Z: 6 4.167 1.473 0.320 0.509 0.800 0.400 O 1.187 6 residues pruned to eliminate duplicates Z: 17 16.155 2.001 0.439 0.498 0.938 0.562 CB 1.500 17 residues pruned to eliminate duplicates Z: 12 11.854 2.077 0.430 0.447 0.909 0.545 CB 1.397 12 residues pruned to eliminate duplicates Z: 18 16.909 2.046 0.472 0.540 0.882 0.706 CA 1.484 18 residues pruned to eliminate duplicates Z: 7 4.051 1.695 0.179 0.322 0.833 0.500 CA 1.208 7 residues pruned to eliminate duplicates Z: 19 14.078 2.020 0.415 0.497 0.833 0.611 CA 1.396 19 residues pruned to eliminate duplicates Z: 19 12.802 2.069 0.361 0.429 0.778 0.389 CB 1.483 19 residues pruned to eliminate duplicates Z: 19 13.711 2.027 0.462 0.405 0.833 0.444 CB 1.446 19 residues pruned to eliminate duplicates Z: 12 4.717 1.792 0.090 0.339 0.818 0.364 CB 1.061 8 residues pruned to eliminate duplicates 6 0.678 1.521 -0.302 0.271 0.800 0.400 CB 0.463 ? 102 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 13 D: 37 E: 20 F: 19 CC for partial structure against native data = 16.43 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.355, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.400, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.446, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.437, Connect. = 0.663 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.428, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.428, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.428, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.428, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.428, Connect. = 0.675 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1876 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 247 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 39 20.971 2.010 0.442 0.422 0.868 0.500 CB 1.466 B: 14 14.813 2.062 0.803 0.432 0.923 0.538 CA 1.285 14 residues pruned to eliminate duplicates C: 6 5.137 2.043 0.127 0.459 0.800 0.600 CB 1.301 D: 9 5.501 1.683 0.438 0.627 0.875 0.625 CB 0.815 9 residues pruned to eliminate duplicates E: 8 6.999 1.350 0.811 0.664 1.000 0.714 C 0.930 8 residues pruned to eliminate duplicates F: 10 16.013 2.052 0.609 0.859 0.778 0.667 N 1.529 G: 13 18.940 1.817 0.855 0.847 0.917 0.667 N 1.314 10 residues pruned to eliminate duplicates H: 18 8.693 1.986 -0.049 0.414 0.882 0.706 CB 1.385 6 residues pruned to eliminate duplicates I: 7 4.999 1.696 0.162 0.727 0.833 0.833 CA 1.012 7 residues pruned to eliminate duplicates J: 38 20.239 2.068 0.378 0.445 0.838 0.568 CB 1.474 38 residues pruned to eliminate duplicates K: 7 3.971 1.711 -0.015 0.457 0.833 0.667 CA 1.208 L: 13 17.457 1.829 0.561 0.835 1.000 0.583 CA 1.323 13 residues pruned to eliminate duplicates M: 33 22.010 2.042 0.412 0.495 0.906 0.500 CA 1.496 34 residues pruned to eliminate duplicates N: 13 12.300 1.792 0.375 0.782 0.917 0.750 CA 1.226 13 residues pruned to eliminate duplicates O: 8 4.891 1.751 0.275 0.570 0.714 0.714 CB 1.084 P: 11 7.474 1.789 0.632 0.759 0.700 0.400 CB 0.919 Q: 24 11.613 1.893 0.306 0.404 0.870 0.609 CB 1.245 18 residues pruned to eliminate duplicates R: 11 5.409 1.887 0.174 0.342 0.900 0.500 CB 1.019 11 residues pruned to eliminate duplicates S: 29 19.616 2.114 0.472 0.478 0.857 0.679 CA 1.421 30 residues pruned to eliminate duplicates T: 10 9.579 1.488 0.681 0.748 0.889 0.556 CA 1.151 10 residues pruned to eliminate duplicates U: 6 4.245 1.602 0.366 0.655 1.000 0.600 CB 0.751 V: 7 8.042 1.707 0.463 0.780 0.833 0.333 CA 1.233 7 residues pruned to eliminate duplicates W: 10 5.559 1.872 0.096 0.582 0.778 0.556 CB 1.073 8 residues pruned to eliminate duplicates X: 19 10.220 2.031 0.178 0.479 0.833 0.556 CB 1.234 19 residues pruned to eliminate duplicates Y: 12 18.138 1.825 0.652 0.828 1.000 0.273 CA 1.366 22 residues pruned to eliminate duplicates Z: 9 7.201 1.818 0.476 0.466 0.750 0.500 CB 1.310 Z: 7 6.156 1.811 -0.065 0.531 1.000 0.833 N 1.440 6 residues pruned to eliminate duplicates Z: 9 3.782 1.591 -0.184 0.496 1.000 0.500 C 1.034 Z: 19 11.716 2.076 0.081 0.487 0.944 0.667 CB 1.320 18 residues pruned to eliminate duplicates Z: 9 6.237 1.721 0.876 0.446 0.750 0.500 CB 0.963 9 residues pruned to eliminate duplicates Z: 6 3.001 1.495 0.007 0.501 0.800 0.800 C 1.113 Z: 7 4.584 1.665 0.295 0.401 0.833 0.333 CA 1.156 Z: 24 14.681 2.001 0.367 0.444 0.913 0.522 CB 1.299 24 residues pruned to eliminate duplicates Z: 11 11.214 2.075 0.173 0.596 1.000 0.800 CB 1.330 11 residues pruned to eliminate duplicates Z: 9 2.849 1.408 0.524 0.317 0.750 0.375 CB 0.767 Z: 6 3.630 1.519 0.133 0.524 0.800 0.600 C 1.152 Z: 7 4.571 1.662 0.667 0.544 0.667 0.500 CB 0.967 Z: 8 3.208 1.579 0.298 0.245 0.857 0.429 CB 0.926 Z: 13 6.788 1.936 -0.008 0.508 0.833 0.667 CB 1.214 13 residues pruned to eliminate duplicates 6 1.803 1.653 0.075 0.341 0.600 0.400 CB 0.899 ? Z: 10 2.786 1.604 0.051 0.331 0.667 0.556 CB 0.994 Z: 7 4.263 1.424 0.729 0.593 0.667 0.500 CB 0.970 7 residues pruned to eliminate duplicates 7 1.599 1.286 0.072 0.424 1.000 0.500 CB 0.512 ? Z: 12 11.291 2.044 0.373 0.528 1.000 0.727 CB 1.180 11 residues pruned to eliminate duplicates Z: 7 3.932 1.748 -0.042 0.360 1.000 0.500 CB 1.114 Z: 11 7.799 1.778 0.803 0.780 0.700 0.400 CB 0.859 11 residues pruned to eliminate duplicates Z: 7 3.941 1.682 0.020 0.324 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 2.453 1.463 0.197 0.512 1.000 0.600 CB 0.619 8 residues pruned to eliminate duplicates Z: 15 10.793 1.949 0.429 0.426 0.786 0.500 CB 1.425 16 residues pruned to eliminate duplicates Z: 19 9.592 1.903 0.125 0.414 0.889 0.556 CA 1.299 19 residues pruned to eliminate duplicates Z: 12 9.296 1.992 0.566 0.445 0.727 0.636 CA 1.308 12 residues pruned to eliminate duplicates 7 1.896 1.570 0.210 0.338 0.500 0.333 CA 0.972 ? Z: 6 4.510 1.651 0.015 0.679 0.800 0.600 CA 1.276 Z: 7 5.010 1.573 0.555 0.661 0.833 0.833 CB 0.865 Z: 20 8.611 1.779 0.166 0.427 0.842 0.526 CB 1.220 20 residues pruned to eliminate duplicates 6 0.952 1.394 0.093 0.406 0.600 0.400 CB 0.514 ? Z: 9 3.197 1.581 0.145 0.558 0.750 0.375 CB 0.787 6 residues pruned to eliminate duplicates Z: 7 2.790 1.554 0.886 0.095 0.667 0.333 CB 0.980 Z: 8 3.470 1.625 0.481 0.338 0.857 0.286 CB 0.759 6 1.671 1.463 0.026 0.321 0.800 0.800 CB 0.758 ? Z: 9 9.372 1.758 0.636 0.803 0.875 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 7 2.333 1.425 0.146 0.396 0.833 0.500 N 0.782 Z: 6 2.572 1.534 0.222 0.326 0.800 0.400 CA 0.928 Z: 7 2.404 1.270 0.346 0.247 0.833 0.500 CB 0.922 Z: 6 3.290 1.519 0.155 0.424 0.800 0.400 CB 1.135 Z: 22 20.768 2.009 0.728 0.477 0.905 0.619 CA 1.477 22 residues pruned to eliminate duplicates Z: 6 3.316 1.367 0.160 0.456 1.000 0.600 CB 0.978 Z: 9 3.761 1.323 0.608 0.835 1.000 0.750 CB 0.468 Z: 7 3.015 1.421 0.094 0.548 0.833 0.500 CB 0.907 6 residues pruned to eliminate duplicates Z: 13 17.897 1.868 0.690 0.829 0.917 0.583 CA 1.344 13 residues pruned to eliminate duplicates Z: 6 4.981 1.398 0.327 0.695 1.000 0.800 CA 1.005 5 residues pruned to eliminate duplicates Z: 7 4.164 1.587 -0.069 0.700 1.000 0.500 CA 0.959 Z: 8 5.978 1.603 0.251 0.582 0.857 0.714 CB 1.214 15 residues pruned to eliminate duplicates Z: 6 4.476 1.507 0.560 0.307 1.000 0.800 O 1.055 Z: 8 4.812 1.522 0.214 0.629 0.714 0.571 N 1.221 8 residues pruned to eliminate duplicates Z: 7 2.449 1.413 -0.160 0.621 1.000 0.833 CA 0.752 Z: 6 4.829 1.428 0.417 0.594 1.000 0.600 N 0.975 Z: 8 2.404 1.439 0.366 0.414 0.857 0.571 CB 0.590 8 residues pruned to eliminate duplicates 6 1.190 1.325 -0.185 0.179 0.800 0.200 CA 0.907 ? Z: 6 2.357 1.612 0.275 0.634 1.000 1.000 CB 0.452 Z: 10 3.980 1.224 0.471 0.333 0.889 0.333 CA 0.995 Z: 16 8.999 1.691 0.248 0.625 0.800 0.733 CB 1.223 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.964 1.810 0.239 0.487 0.833 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 6 5.527 1.714 0.820 0.280 0.800 0.400 CA 1.270 6 residues pruned to eliminate duplicates Z: 8 8.215 1.865 0.055 0.762 1.000 0.714 CB 1.250 9 residues pruned to eliminate duplicates Z: 12 11.851 1.916 0.197 0.755 0.909 0.636 CB 1.365 12 residues pruned to eliminate duplicates Z: 11 9.697 1.965 0.027 0.653 0.900 0.600 CA 1.465 11 residues pruned to eliminate duplicates Z: 10 7.155 1.877 0.480 0.363 0.889 0.444 CB 1.119 10 residues pruned to eliminate duplicates Z: 11 12.865 2.011 0.160 0.838 0.900 0.600 CA 1.448 11 residues pruned to eliminate duplicates Z: 13 7.335 1.850 0.126 0.616 0.750 0.667 CA 1.215 13 residues pruned to eliminate duplicates Z: 12 11.450 1.910 0.335 0.674 0.818 0.455 CA 1.410 12 residues pruned to eliminate duplicates Z: 12 14.012 1.904 0.417 0.741 0.909 0.636 CA 1.388 12 residues pruned to eliminate duplicates Z: 12 11.147 1.927 0.527 0.690 0.727 0.273 CB 1.320 12 residues pruned to eliminate duplicates Z: 13 8.758 1.870 0.278 0.630 0.750 0.500 N 1.248 13 residues pruned to eliminate duplicates Z: 11 19.639 2.054 0.580 0.780 1.000 0.300 CA 1.496 11 residues pruned to eliminate duplicates Z: 6 7.190 1.919 0.771 0.398 1.000 0.600 CA 1.054 6 residues pruned to eliminate duplicates Z: 23 16.699 2.052 0.440 0.393 0.909 0.500 CB 1.484 23 residues pruned to eliminate duplicates Z: 8 7.236 1.731 0.674 0.410 1.000 0.429 CB 1.038 8 residues pruned to eliminate duplicates Z: 23 14.630 2.057 0.478 0.385 0.818 0.455 CB 1.417 23 residues pruned to eliminate duplicates Z: 38 26.476 2.041 0.566 0.446 0.973 0.568 CB 1.480 37 residues pruned to eliminate duplicates Z: 7 12.941 2.046 0.760 0.760 0.833 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 24 17.269 2.016 0.502 0.462 0.913 0.348 CA 1.353 24 residues pruned to eliminate duplicates Z: 32 20.902 2.092 0.405 0.461 0.871 0.677 CA 1.526 32 residues pruned to eliminate duplicates Z: 19 12.515 1.969 0.347 0.413 0.889 0.667 CB 1.371 19 residues pruned to eliminate duplicates Z: 38 21.029 2.035 0.332 0.417 0.919 0.432 CA 1.513 38 residues pruned to eliminate duplicates Z: 23 15.985 2.019 0.513 0.378 0.909 0.500 CA 1.398 23 residues pruned to eliminate duplicates Z: 38 22.265 2.074 0.456 0.400 0.892 0.486 CB 1.510 39 residues pruned to eliminate duplicates Z: 6 2.804 1.571 0.253 0.420 1.000 0.600 CA 0.693 6 residues pruned to eliminate duplicates Z: 21 16.934 2.123 0.482 0.455 0.850 0.550 CA 1.482 21 residues pruned to eliminate duplicates Z: 7 3.324 1.572 0.437 0.178 0.833 0.333 CA 1.063 7 residues pruned to eliminate duplicates Z: 33 23.113 2.044 0.403 0.498 0.969 0.531 CA 1.474 32 residues pruned to eliminate duplicates Z: 6 6.701 1.971 0.386 0.427 1.000 0.600 CA 1.184 6 residues pruned to eliminate duplicates Z: 38 25.077 2.086 0.501 0.433 0.919 0.568 CA 1.536 38 residues pruned to eliminate duplicates Z: 39 20.698 2.032 0.454 0.417 0.842 0.421 CB 1.471 39 residues pruned to eliminate duplicates Z: 26 19.074 2.117 0.491 0.407 0.880 0.560 CA 1.514 27 residues pruned to eliminate duplicates 6 1.525 1.307 0.060 0.384 1.000 0.600 N 0.557 ? Z: 6 3.494 1.512 0.315 0.424 1.000 0.600 CB 0.850 6 residues pruned to eliminate duplicates Z: 26 15.332 2.030 0.460 0.422 0.800 0.520 CB 1.403 26 residues pruned to eliminate duplicates Z: 39 20.944 2.040 0.412 0.427 0.868 0.526 CB 1.465 39 residues pruned to eliminate duplicates Z: 38 22.436 2.075 0.574 0.399 0.865 0.568 CA 1.452 38 residues pruned to eliminate duplicates Z: 37 23.264 2.090 0.486 0.422 0.944 0.444 CA 1.434 37 residues pruned to eliminate duplicates Z: 14 7.748 1.762 0.465 0.771 1.000 0.615 CB 0.655 12 residues pruned to eliminate duplicates Z: 12 7.783 1.719 0.802 0.577 0.727 0.455 CB 0.967 9 residues pruned to eliminate duplicates Z: 7 4.058 1.853 0.702 0.835 0.667 0.500 CB 0.590 7 residues pruned to eliminate duplicates Z: 18 8.449 1.795 0.502 0.568 0.824 0.412 CB 0.864 20 residues pruned to eliminate duplicates Z: 12 10.058 1.833 0.686 0.743 0.818 0.364 CB 0.965 17 residues pruned to eliminate duplicates Z: 10 7.760 1.880 0.547 0.794 0.778 0.222 CB 0.884 10 residues pruned to eliminate duplicates Z: 13 6.173 1.788 0.466 0.616 0.750 0.333 CB 0.812 13 residues pruned to eliminate duplicates Z: 18 7.836 1.833 0.536 0.451 0.824 0.412 CB 0.862 18 residues pruned to eliminate duplicates Z: 15 8.380 1.815 0.497 0.429 0.714 0.429 CB 1.241 15 residues pruned to eliminate duplicates Z: 7 6.380 1.781 0.570 0.532 0.833 0.500 CB 1.082 7 residues pruned to eliminate duplicates Z: 18 10.979 1.828 0.484 0.540 0.941 0.588 CB 1.003 14 residues pruned to eliminate duplicates Z: 8 4.009 1.534 0.228 0.495 1.000 0.571 CB 0.809 8 residues pruned to eliminate duplicates Z: 46 16.936 1.855 0.496 0.386 0.844 0.378 CB 1.216 64 residues pruned to eliminate duplicates Z: 18 9.303 1.822 0.589 0.518 0.824 0.471 CB 0.929 Z: 6 2.396 1.180 0.438 0.279 0.800 0.000 O 1.014 6 residues pruned to eliminate duplicates Z: 17 9.289 1.841 0.406 0.529 0.938 0.375 CB 0.930 17 residues pruned to eliminate duplicates Z: 23 8.099 1.749 0.359 0.407 0.864 0.273 CB 0.928 23 residues pruned to eliminate duplicates Z: 21 11.407 1.996 0.181 0.464 0.850 0.650 CB 1.320 26 residues pruned to eliminate duplicates Z: 6 3.130 1.534 0.491 0.402 1.000 0.800 CA 0.678 8 residues pruned to eliminate duplicates Z: 6 8.297 1.748 0.714 0.393 1.000 0.600 N 1.387 6 residues pruned to eliminate duplicates Z: 12 11.654 2.125 0.198 0.543 1.000 0.727 CB 1.323 12 residues pruned to eliminate duplicates Z: 22 9.475 1.909 0.117 0.420 0.857 0.667 CB 1.229 22 residues pruned to eliminate duplicates Z: 19 11.503 2.003 0.247 0.422 0.833 0.556 CB 1.413 19 residues pruned to eliminate duplicates Z: 14 11.807 2.064 0.314 0.458 0.923 0.615 CB 1.365 20 residues pruned to eliminate duplicates Z: 8 5.694 1.727 0.206 0.561 1.000 0.429 CA 0.974 8 residues pruned to eliminate duplicates Z: 20 13.878 2.027 0.264 0.495 0.895 0.632 CB 1.396 20 residues pruned to eliminate duplicates Z: 9 7.292 1.832 0.683 0.451 0.750 0.250 CB 1.172 9 residues pruned to eliminate duplicates Z: 9 9.668 1.807 0.667 0.384 1.000 0.125 CA 1.285 Z: 6 4.332 1.588 0.263 0.442 1.000 0.600 CB 1.025 104 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 7 D: 37 E: 18 F: 22 CC for partial structure against native data = 17.10 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.358, Connect. = 0.610 for dens.mod. cycle 1 = 0.300, Contrast = 0.407, Connect. = 0.633 for dens.mod. cycle 2 = 0.300, Contrast = 0.451, Connect. = 0.666 for dens.mod. cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.427, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.426, Connect. = 0.668 for dens.mod. cycle 7 = 0.300, Contrast = 0.425, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.424, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.424, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1893 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.231 1.216 0.735 0.727 1.000 0.667 N 0.825 B: 8 7.354 1.863 0.032 0.782 0.857 0.714 CB 1.316 C: 12 17.242 1.861 0.758 0.860 0.909 0.636 N 1.286 D: 10 10.786 1.764 0.688 0.642 0.889 0.556 CB 1.189 E: 8 7.476 1.780 0.292 0.639 1.000 0.714 CB 1.079 9 residues pruned to eliminate duplicates F: 6 2.785 1.756 0.061 0.514 0.600 0.400 CB 1.100 G: 8 11.835 1.808 0.544 0.812 1.000 0.857 CB 1.222 8 residues pruned to eliminate duplicates H: 9 4.340 1.567 0.462 0.426 0.750 0.500 CA 0.964 I: 9 7.484 1.804 0.705 0.386 0.875 0.500 CB 1.109 J: 7 2.324 1.672 0.179 0.403 0.667 0.500 CA 0.799 K: 13 16.203 1.882 0.521 0.768 0.917 0.417 CA 1.406 12 residues pruned to eliminate duplicates L: 31 26.205 2.104 0.563 0.471 0.967 0.633 CA 1.549 7 residues pruned to eliminate duplicates M: 37 24.482 2.100 0.561 0.416 0.917 0.528 CA 1.483 41 residues pruned to eliminate duplicates N: 13 10.841 1.849 0.177 0.762 0.833 0.583 CB 1.367 13 residues pruned to eliminate duplicates O: 31 17.683 1.995 0.518 0.414 0.900 0.533 CA 1.296 31 residues pruned to eliminate duplicates P: 17 12.130 2.059 0.263 0.512 0.875 0.500 CB 1.316 6 residues pruned to eliminate duplicates Q: 13 16.484 1.879 0.512 0.831 1.000 0.583 CA 1.258 13 residues pruned to eliminate duplicates R: 8 4.822 1.644 0.045 0.668 1.000 0.571 CB 0.909 S: 7 6.675 1.735 0.680 0.414 0.833 0.667 CA 1.227 7 residues pruned to eliminate duplicates T: 22 9.776 1.919 0.126 0.467 0.857 0.619 CB 1.192 23 residues pruned to eliminate duplicates U: 13 14.280 1.772 0.338 0.815 1.000 0.583 CB 1.322 13 residues pruned to eliminate duplicates V: 7 10.975 1.825 0.726 0.890 1.000 1.000 CB 1.023 7 residues pruned to eliminate duplicates W: 9 8.607 1.817 0.681 0.692 0.875 0.750 CB 0.955 9 residues pruned to eliminate duplicates X: 10 4.052 1.574 0.397 0.248 0.778 0.556 CB 1.056 8 residues pruned to eliminate duplicates Y: 13 7.948 1.778 0.145 0.552 0.917 0.583 CB 1.168 13 residues pruned to eliminate duplicates Z: 8 4.641 1.940 -0.150 0.702 0.714 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 12 13.262 1.887 0.254 0.849 1.000 0.727 CA 1.253 12 residues pruned to eliminate duplicates Z: 38 24.040 2.064 0.528 0.425 0.919 0.486 CB 1.474 38 residues pruned to eliminate duplicates Z: 11 4.228 1.637 0.160 0.344 0.700 0.500 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 5.983 1.965 0.218 0.637 0.800 0.800 CB 1.229 5 residues pruned to eliminate duplicates Z: 11 8.057 1.848 -0.011 0.815 1.000 0.500 CB 1.059 11 residues pruned to eliminate duplicates Z: 19 14.826 1.984 0.574 0.480 0.833 0.611 CB 1.370 19 residues pruned to eliminate duplicates Z: 7 8.604 1.918 0.184 0.741 0.833 0.833 CA 1.496 7 residues pruned to eliminate duplicates Z: 7 3.925 1.779 0.527 0.322 0.667 0.500 CA 1.077 6 residues pruned to eliminate duplicates Z: 19 11.397 2.061 0.129 0.468 0.944 0.611 CB 1.263 21 residues pruned to eliminate duplicates Z: 6 5.961 1.567 0.578 0.666 1.000 0.600 CB 0.925 Z: 23 13.672 1.944 0.462 0.436 0.864 0.591 CA 1.269 23 residues pruned to eliminate duplicates Z: 12 4.754 1.563 0.181 0.347 0.727 0.273 CB 1.260 12 residues pruned to eliminate duplicates Z: 6 4.648 1.743 0.243 0.645 0.800 0.800 CB 1.048 Z: 6 2.267 1.245 0.450 0.461 0.800 0.600 N 0.730 Z: 6 2.800 1.312 0.782 0.386 0.600 0.400 N 1.008 Z: 13 9.614 2.003 0.144 0.482 0.917 0.583 CB 1.346 12 residues pruned to eliminate duplicates Z: 38 18.346 1.994 0.456 0.404 0.811 0.486 CB 1.418 38 residues pruned to eliminate duplicates Z: 7 4.008 1.622 0.518 0.275 0.667 0.333 CA 1.287 Z: 9 8.219 1.696 0.483 0.792 1.000 0.625 CB 0.894 9 residues pruned to eliminate duplicates Z: 7 4.710 1.698 0.054 0.702 1.000 0.500 CB 0.894 Z: 10 6.135 1.679 0.174 0.620 0.889 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 7 3.090 1.332 0.350 0.669 0.667 0.500 CB 0.901 Z: 7 5.384 1.798 -0.028 0.596 1.000 0.667 CB 1.148 Z: 7 4.796 1.499 0.279 0.624 1.000 0.833 CA 0.909 6 1.901 1.297 0.400 0.344 0.600 0.600 CB 0.925 ? Z: 6 3.888 1.465 0.681 0.427 0.800 0.600 CB 0.953 Z: 7 4.936 1.335 0.592 0.434 1.000 0.667 C 1.015 Z: 9 5.528 1.723 0.472 0.259 0.875 0.500 CB 1.161 Z: 14 3.714 1.358 0.278 0.360 0.615 0.385 CB 1.121 Z: 8 4.652 1.218 0.611 0.637 0.857 0.571 C 0.919 Z: 10 5.912 1.611 0.497 0.530 0.778 0.556 CB 1.020 6 residues pruned to eliminate duplicates Z: 16 18.973 2.119 0.574 0.552 0.933 0.600 CB 1.496 16 residues pruned to eliminate duplicates Z: 8 4.571 1.700 0.432 0.377 0.857 0.714 CA 0.944 12 residues pruned to eliminate duplicates Z: 6 6.193 1.510 0.261 0.861 1.000 1.000 C 1.069 Z: 6 2.740 1.448 0.115 0.296 1.000 0.600 C 0.954 6 1.365 1.202 0.445 0.692 1.000 0.400 CB 0.295 ? Z: 6 3.055 1.799 -0.275 0.708 1.000 0.600 CB 0.867 6 residues pruned to eliminate duplicates Z: 9 2.938 1.408 0.072 0.265 1.000 0.625 N 0.899 Z: 10 3.403 1.580 0.357 0.236 0.778 0.444 CB 0.924 Z: 7 4.994 1.759 -0.013 0.729 1.000 0.667 CB 0.955 7 residues pruned to eliminate duplicates Z: 11 3.242 1.519 0.121 0.260 0.700 0.300 C 1.131 Z: 9 4.315 1.404 0.201 0.321 1.000 0.625 CB 1.102 Z: 10 6.183 1.959 -0.195 0.529 0.889 0.667 CB 1.429 10 residues pruned to eliminate duplicates 7 1.956 1.406 0.058 0.332 1.000 0.500 N 0.645 ? Z: 12 2.930 1.364 0.155 0.320 0.727 0.364 CB 0.941 10 residues pruned to eliminate duplicates Z: 7 6.198 1.534 0.207 0.652 1.000 0.500 N 1.186 Z: 6 3.309 1.260 0.643 0.548 1.000 0.400 CB 0.682 Z: 22 17.352 2.107 0.536 0.441 0.857 0.619 CA 1.451 22 residues pruned to eliminate duplicates Z: 12 9.858 1.646 0.513 0.540 1.000 0.545 CA 1.149 12 residues pruned to eliminate duplicates Z: 11 6.893 1.625 0.273 0.569 0.900 0.700 CB 1.095 7 residues pruned to eliminate duplicates Z: 8 4.976 1.472 0.780 0.356 0.714 0.429 CB 1.174 Z: 8 2.735 1.420 0.439 0.300 0.857 0.429 CB 0.738 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 14.176 1.891 0.426 0.742 0.917 0.417 CA 1.333 13 residues pruned to eliminate duplicates Z: 13 13.096 1.832 0.344 0.799 0.917 0.333 CA 1.289 13 residues pruned to eliminate duplicates Z: 11 20.659 2.021 0.650 0.841 1.000 0.300 N 1.461 12 residues pruned to eliminate duplicates Z: 12 16.326 1.952 0.420 0.787 1.000 0.182 CA 1.380 12 residues pruned to eliminate duplicates Z: 12 12.447 1.861 0.510 0.788 0.818 0.455 N 1.267 12 residues pruned to eliminate duplicates Z: 15 12.619 1.765 0.539 0.658 0.929 0.500 CB 1.154 15 residues pruned to eliminate duplicates Z: 12 15.052 1.910 0.375 0.831 1.000 0.636 CA 1.299 12 residues pruned to eliminate duplicates Z: 15 14.781 1.743 0.618 0.739 0.929 0.714 N 1.218 12 residues pruned to eliminate duplicates Z: 12 17.709 1.949 0.670 0.766 0.909 0.545 CB 1.425 12 residues pruned to eliminate duplicates Z: 12 12.541 1.956 0.525 0.686 0.818 0.545 N 1.307 12 residues pruned to eliminate duplicates Z: 14 14.709 1.805 0.651 0.657 0.923 0.692 CB 1.282 16 residues pruned to eliminate duplicates Z: 6 2.306 1.758 0.002 0.317 0.600 0.600 N 1.194 6 residues pruned to eliminate duplicates Z: 9 6.518 1.856 0.078 0.675 0.750 0.500 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 6.714 1.874 0.359 0.330 0.857 0.429 CB 1.401 8 residues pruned to eliminate duplicates Z: 8 4.193 1.948 0.288 0.179 0.714 0.286 CB 1.303 8 residues pruned to eliminate duplicates Z: 38 24.303 2.100 0.530 0.406 0.892 0.514 CB 1.538 38 residues pruned to eliminate duplicates Z: 24 17.252 2.013 0.579 0.402 0.913 0.565 CA 1.374 24 residues pruned to eliminate duplicates Z: 22 18.371 2.096 0.488 0.455 0.952 0.571 CA 1.414 22 residues pruned to eliminate duplicates Z: 37 22.492 2.104 0.530 0.371 0.889 0.500 CB 1.503 36 residues pruned to eliminate duplicates Z: 7 10.449 2.026 0.780 0.771 0.667 0.500 CB 1.396 7 residues pruned to eliminate duplicates Z: 38 22.543 2.067 0.499 0.397 0.865 0.486 CB 1.541 38 residues pruned to eliminate duplicates Z: 20 13.423 1.921 0.549 0.414 0.895 0.579 CB 1.265 20 residues pruned to eliminate duplicates Z: 17 16.974 2.138 0.424 0.566 0.875 0.750 CB 1.494 17 residues pruned to eliminate duplicates Z: 25 19.058 2.021 0.555 0.475 0.917 0.583 CA 1.384 25 residues pruned to eliminate duplicates Z: 23 17.337 2.089 0.474 0.432 0.864 0.636 CA 1.491 23 residues pruned to eliminate duplicates Z: 23 17.249 2.084 0.562 0.427 0.864 0.682 CA 1.411 23 residues pruned to eliminate duplicates Z: 23 18.727 2.112 0.584 0.446 0.818 0.591 CB 1.541 23 residues pruned to eliminate duplicates Z: 36 18.435 2.040 0.550 0.346 0.829 0.429 CB 1.406 36 residues pruned to eliminate duplicates Z: 24 18.840 2.065 0.567 0.420 0.913 0.609 CA 1.446 24 residues pruned to eliminate duplicates Z: 10 7.803 2.165 0.174 0.414 0.778 0.778 CB 1.438 10 residues pruned to eliminate duplicates Z: 38 20.042 2.088 0.357 0.387 0.865 0.595 CA 1.516 38 residues pruned to eliminate duplicates Z: 7 3.122 1.605 1.044 0.096 0.667 0.333 CA 0.978 7 residues pruned to eliminate duplicates Z: 31 22.286 2.073 0.592 0.394 0.933 0.500 CA 1.478 31 residues pruned to eliminate duplicates Z: 38 23.682 2.053 0.545 0.445 0.919 0.514 CA 1.413 38 residues pruned to eliminate duplicates Z: 31 23.423 2.100 0.621 0.404 0.933 0.533 CA 1.489 31 residues pruned to eliminate duplicates Z: 39 22.569 2.022 0.528 0.425 0.921 0.526 CA 1.391 39 residues pruned to eliminate duplicates Z: 36 24.376 2.020 0.502 0.479 0.943 0.543 CA 1.471 36 residues pruned to eliminate duplicates Z: 33 22.757 2.070 0.469 0.426 0.938 0.562 CB 1.524 33 residues pruned to eliminate duplicates Z: 27 16.983 2.052 0.421 0.417 0.846 0.462 CA 1.472 27 residues pruned to eliminate duplicates Z: 38 24.494 2.087 0.406 0.451 0.973 0.486 CA 1.483 38 residues pruned to eliminate duplicates Z: 37 24.789 2.126 0.494 0.402 0.944 0.472 CB 1.527 37 residues pruned to eliminate duplicates Z: 32 21.745 2.063 0.444 0.435 1.000 0.516 CA 1.403 32 residues pruned to eliminate duplicates Z: 31 23.954 2.086 0.535 0.456 1.000 0.500 CB 1.428 31 residues pruned to eliminate duplicates Z: 26 20.899 2.136 0.535 0.384 0.960 0.400 CA 1.502 26 residues pruned to eliminate duplicates Z: 16 6.463 1.813 0.410 0.313 0.800 0.267 CB 1.005 16 residues pruned to eliminate duplicates Z: 25 15.266 2.077 0.292 0.408 0.875 0.458 CB 1.462 25 residues pruned to eliminate duplicates Z: 33 26.110 2.053 0.547 0.533 0.969 0.531 CB 1.452 33 residues pruned to eliminate duplicates Z: 25 20.741 2.125 0.566 0.394 0.958 0.417 CA 1.485 25 residues pruned to eliminate duplicates Z: 8 6.226 1.750 0.507 0.455 0.714 0.429 CB 1.308 Z: 10 12.210 1.912 0.593 0.860 0.889 0.778 CB 1.105 14 residues pruned to eliminate duplicates Z: 6 6.959 1.872 0.843 0.787 0.800 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 12 11.401 1.929 0.640 0.701 0.818 0.364 CB 1.105 21 residues pruned to eliminate duplicates Z: 10 8.893 1.942 0.662 0.647 0.667 0.333 CB 1.201 10 residues pruned to eliminate duplicates Z: 14 8.656 1.859 0.534 0.440 0.846 0.462 CB 1.058 14 residues pruned to eliminate duplicates Z: 12 8.340 1.782 0.438 0.547 0.818 0.364 CB 1.145 12 residues pruned to eliminate duplicates Z: 12 7.125 1.877 0.440 0.351 0.818 0.455 CB 1.141 12 residues pruned to eliminate duplicates Z: 15 11.175 1.848 0.597 0.491 0.929 0.571 CB 1.099 15 residues pruned to eliminate duplicates Z: 15 6.627 1.831 0.451 0.445 0.643 0.429 CB 1.098 15 residues pruned to eliminate duplicates Z: 16 10.015 1.907 0.519 0.488 0.800 0.400 CB 1.129 16 residues pruned to eliminate duplicates Z: 10 8.641 1.862 0.746 0.604 0.778 0.556 CB 1.032 10 residues pruned to eliminate duplicates Z: 19 10.018 1.860 0.596 0.503 0.833 0.444 CB 0.952 18 residues pruned to eliminate duplicates Z: 7 5.577 1.436 0.442 0.415 1.000 0.333 CB 1.201 Z: 7 5.035 1.737 0.177 0.416 1.000 0.500 CA 1.097 7 residues pruned to eliminate duplicates Z: 23 10.828 1.951 0.161 0.416 0.864 0.591 CB 1.289 31 residues pruned to eliminate duplicates Z: 7 4.316 1.776 0.232 0.526 0.833 0.667 CA 0.942 Z: 7 5.404 1.883 0.248 0.343 0.833 0.667 CA 1.337 14 residues pruned to eliminate duplicates Z: 23 7.677 1.881 0.029 0.407 0.773 0.455 CB 1.207 23 residues pruned to eliminate duplicates Z: 8 7.476 1.939 0.609 0.324 1.000 0.571 CA 1.099 8 residues pruned to eliminate duplicates Z: 11 9.226 1.778 0.563 0.428 0.900 0.400 CA 1.257 11 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 10 B: 13 C: 38 D: 18 E: 23 F: 8 CC for partial structure against native data = 16.55 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.356, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.393, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.432, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.427, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.423, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.421, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.421, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.420, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1919 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.200 1.861 0.358 0.259 0.667 0.444 CB 1.355 B: 8 8.739 1.810 0.457 0.732 0.857 0.714 CB 1.186 C: 8 3.617 1.764 -0.143 0.347 1.000 0.429 CB 1.067 D: 24 18.505 2.073 0.510 0.462 0.870 0.652 CA 1.475 8 residues pruned to eliminate duplicates E: 20 10.492 2.001 0.092 0.544 0.789 0.579 CA 1.337 6 residues pruned to eliminate duplicates F: 12 12.758 1.944 0.406 0.858 0.818 0.636 CA 1.267 G: 9 7.943 1.735 0.575 0.770 0.875 0.625 CB 0.925 9 residues pruned to eliminate duplicates H: 18 19.393 2.104 0.525 0.539 0.941 0.647 CA 1.499 18 residues pruned to eliminate duplicates I: 14 12.280 1.750 0.315 0.787 0.923 0.462 CA 1.246 12 residues pruned to eliminate duplicates J: 12 19.756 1.952 0.509 0.874 1.000 0.818 N 1.471 14 residues pruned to eliminate duplicates K: 11 9.613 1.922 0.154 0.743 1.000 0.500 CB 1.103 11 residues pruned to eliminate duplicates L: 18 13.538 1.971 0.452 0.512 0.824 0.529 CA 1.378 18 residues pruned to eliminate duplicates M: 9 6.181 1.831 0.563 0.345 0.875 0.625 CB 1.033 9 residues pruned to eliminate duplicates N: 6 4.382 1.583 -0.006 0.833 0.800 0.600 CB 1.168 O: 32 22.967 2.026 0.580 0.460 0.935 0.645 CB 1.436 18 residues pruned to eliminate duplicates P: 12 17.279 1.949 0.498 0.790 1.000 0.636 CB 1.384 11 residues pruned to eliminate duplicates Q: 6 6.126 1.746 0.079 0.538 1.000 0.800 CB 1.402 5 residues pruned to eliminate duplicates R: 9 3.911 1.753 0.268 0.310 0.750 0.500 CB 1.025 8 residues pruned to eliminate duplicates S: 7 8.008 1.746 0.408 0.442 1.000 0.667 N 1.411 T: 18 14.606 1.913 0.259 0.503 1.000 0.529 CA 1.467 18 residues pruned to eliminate duplicates U: 9 10.445 1.761 0.473 0.541 1.000 0.750 N 1.368 10 residues pruned to eliminate duplicates V: 6 3.027 1.711 -0.186 0.398 0.800 0.400 C 1.355 W: 14 11.766 1.895 0.209 0.595 1.000 0.769 CB 1.301 14 residues pruned to eliminate duplicates X: 6 2.489 1.106 0.368 0.701 1.000 0.800 O 0.613 Y: 35 21.356 1.986 0.361 0.431 0.971 0.500 CA 1.500 35 residues pruned to eliminate duplicates Z: 8 3.932 1.597 0.016 0.391 1.000 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 3.657 1.487 0.426 0.197 0.750 0.250 N 1.166 Z: 7 8.031 1.977 0.172 0.776 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 14 7.972 1.845 0.087 0.479 0.846 0.538 CB 1.330 14 residues pruned to eliminate duplicates Z: 9 5.657 1.580 0.284 0.423 0.875 0.625 CA 1.221 7 residues pruned to eliminate duplicates Z: 7 2.382 1.757 0.119 0.605 0.833 0.667 CB 0.537 8 residues pruned to eliminate duplicates Z: 32 19.024 2.025 0.272 0.475 0.903 0.677 CA 1.506 32 residues pruned to eliminate duplicates Z: 7 6.791 1.622 0.926 0.766 0.833 0.667 CB 0.841 7 residues pruned to eliminate duplicates Z: 13 10.139 1.862 0.118 0.800 0.917 0.667 CA 1.179 13 residues pruned to eliminate duplicates Z: 13 5.628 1.446 0.630 0.386 0.917 0.417 CA 0.849 13 residues pruned to eliminate duplicates Z: 14 8.816 1.973 -0.025 0.595 0.846 0.769 CA 1.372 14 residues pruned to eliminate duplicates Z: 32 20.924 2.036 0.367 0.496 0.903 0.484 CA 1.500 33 residues pruned to eliminate duplicates Z: 7 7.778 1.807 0.327 0.773 1.000 0.667 CA 1.040 7 residues pruned to eliminate duplicates Z: 7 4.068 1.687 0.195 0.327 0.833 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 8 3.938 1.788 0.260 0.276 0.857 0.714 CB 0.994 Z: 11 8.241 1.837 0.581 0.680 0.700 0.400 CB 1.086 Z: 12 11.663 1.814 0.202 0.850 1.000 0.818 CA 1.195 12 residues pruned to eliminate duplicates Z: 9 7.493 1.716 0.571 0.744 0.875 0.500 CB 0.902 8 residues pruned to eliminate duplicates Z: 16 8.683 1.853 0.177 0.401 0.933 0.400 CB 1.222 16 residues pruned to eliminate duplicates Z: 8 5.843 1.645 -0.003 0.580 1.000 0.286 O 1.247 6 residues pruned to eliminate duplicates Z: 6 4.006 1.369 0.768 0.557 1.000 0.400 CB 0.700 Z: 6 6.264 1.428 0.516 0.690 1.000 0.400 CA 1.087 Z: 16 7.015 1.564 0.277 0.360 0.867 0.667 N 1.216 11 residues pruned to eliminate duplicates 7 1.618 1.732 0.134 0.461 0.667 0.500 N 0.525 ? Z: 9 7.612 1.709 0.268 0.595 1.000 0.625 CB 1.135 Z: 13 14.329 1.873 0.436 0.796 0.917 0.583 CA 1.295 13 residues pruned to eliminate duplicates Z: 7 3.772 1.279 0.610 0.428 0.833 0.667 N 0.966 Z: 12 10.080 1.978 0.239 0.496 0.909 0.545 CA 1.369 12 residues pruned to eliminate duplicates Z: 7 7.185 1.799 0.570 0.522 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 12 5.867 1.837 0.155 0.318 0.818 0.364 CB 1.247 14 residues pruned to eliminate duplicates Z: 6 5.145 1.710 -0.114 0.775 1.000 0.800 CB 1.192 Z: 9 3.226 1.449 0.096 0.259 0.875 0.375 CB 1.081 Z: 7 5.977 1.927 0.083 0.541 1.000 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 2.879 1.208 0.453 0.602 1.000 0.600 CB 0.666 Z: 6 5.729 2.015 0.367 0.382 0.800 0.600 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 3.515 1.715 0.189 0.583 0.800 0.600 CB 0.890 Z: 11 7.590 1.638 0.647 0.794 0.900 0.800 CB 0.764 10 residues pruned to eliminate duplicates Z: 7 2.724 1.682 0.079 0.317 0.833 0.333 CB 0.900 7 residues pruned to eliminate duplicates Z: 11 13.816 1.945 0.179 0.870 1.000 0.800 CB 1.391 11 residues pruned to eliminate duplicates Z: 6 2.090 1.416 0.172 0.496 0.600 0.600 C 0.942 Z: 19 7.579 1.876 -0.094 0.439 0.833 0.611 CA 1.343 19 residues pruned to eliminate duplicates Z: 11 4.249 1.584 0.044 0.472 0.700 0.600 CB 1.194 Z: 12 17.100 1.927 0.452 0.881 1.000 0.909 CA 1.334 12 residues pruned to eliminate duplicates 8 1.575 1.558 0.073 0.349 1.000 0.143 CB 0.419 ? Z: 23 9.909 1.764 0.438 0.319 0.818 0.500 CB 1.243 23 residues pruned to eliminate duplicates 7 1.888 1.252 0.170 0.352 0.833 0.667 CB 0.741 ? Z: 11 3.801 1.560 -0.124 0.426 0.800 0.400 CA 1.188 11 residues pruned to eliminate duplicates Z: 8 3.973 1.507 0.413 0.464 0.857 0.286 CB 0.853 7 residues pruned to eliminate duplicates Z: 12 6.680 1.818 0.069 0.455 1.000 0.727 CB 1.085 12 residues pruned to eliminate duplicates Z: 6 4.711 1.459 0.363 0.644 1.000 0.600 CB 0.926 6 0.626 1.159 1.170 0.465 0.800 0.400 N 0.144 ? Z: 7 4.173 1.578 0.551 0.217 0.833 0.333 CB 1.165 Z: 21 10.854 1.934 0.115 0.485 0.900 0.600 CB 1.269 21 residues pruned to eliminate duplicates Z: 7 2.854 1.749 -0.146 0.359 0.833 0.667 CB 1.090 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 7 1.514 1.556 0.599 0.095 0.667 0.167 CB 0.626 ? Z: 9 5.567 1.762 0.313 0.345 0.750 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 6 2.670 1.393 0.350 0.236 0.800 0.600 CB 1.079 6 residues pruned to eliminate duplicates Z: 10 4.590 1.705 0.235 0.262 0.778 0.667 CA 1.226 10 residues pruned to eliminate duplicates Z: 13 4.798 1.602 0.168 0.257 0.917 0.583 CA 1.066 9 residues pruned to eliminate duplicates Z: 13 17.253 1.913 0.631 0.800 0.833 0.500 CA 1.475 13 residues pruned to eliminate duplicates Z: 13 16.744 1.882 0.580 0.798 0.917 0.250 N 1.366 13 residues pruned to eliminate duplicates Z: 13 18.850 1.890 0.577 0.824 1.000 0.500 N 1.379 13 residues pruned to eliminate duplicates Z: 13 18.751 1.903 0.541 0.809 1.000 0.500 N 1.409 13 residues pruned to eliminate duplicates Z: 12 18.451 1.973 0.800 0.810 0.909 0.364 CB 1.315 12 residues pruned to eliminate duplicates Z: 14 13.428 1.770 0.597 0.742 0.846 0.385 CB 1.254 14 residues pruned to eliminate duplicates Z: 15 13.895 1.802 0.575 0.684 0.857 0.571 CB 1.289 15 residues pruned to eliminate duplicates Z: 13 15.342 1.835 0.526 0.788 0.917 0.667 CB 1.340 13 residues pruned to eliminate duplicates Z: 17 12.306 1.749 0.468 0.619 0.750 0.312 CB 1.428 17 residues pruned to eliminate duplicates Z: 12 18.295 1.925 0.747 0.766 0.909 0.545 CA 1.426 12 residues pruned to eliminate duplicates Z: 12 17.497 1.889 0.719 0.773 0.909 0.455 N 1.404 12 residues pruned to eliminate duplicates Z: 38 21.159 2.072 0.466 0.382 0.865 0.459 CA 1.502 38 residues pruned to eliminate duplicates Z: 8 8.137 1.783 0.777 0.403 1.000 0.429 CA 1.075 8 residues pruned to eliminate duplicates Z: 8 7.388 1.752 0.578 0.423 1.000 0.429 CB 1.095 8 residues pruned to eliminate duplicates Z: 10 6.997 1.893 0.385 0.567 0.889 0.333 CB 0.938 10 residues pruned to eliminate duplicates Z: 40 24.084 2.016 0.510 0.421 0.923 0.590 CB 1.491 39 residues pruned to eliminate duplicates Z: 9 9.324 1.875 0.666 0.705 0.875 0.500 CB 1.000 9 residues pruned to eliminate duplicates Z: 40 22.832 2.002 0.569 0.374 0.897 0.538 CB 1.484 40 residues pruned to eliminate duplicates Z: 31 21.828 2.077 0.395 0.409 0.967 0.600 CB 1.565 31 residues pruned to eliminate duplicates Z: 39 22.976 2.023 0.460 0.408 0.921 0.447 CB 1.510 39 residues pruned to eliminate duplicates Z: 39 24.205 2.065 0.501 0.430 0.895 0.579 CA 1.523 39 residues pruned to eliminate duplicates Z: 23 18.847 2.106 0.498 0.418 0.909 0.636 CB 1.526 23 residues pruned to eliminate duplicates Z: 41 21.808 1.980 0.493 0.416 0.900 0.525 CB 1.414 41 residues pruned to eliminate duplicates Z: 38 24.820 2.075 0.500 0.395 0.946 0.541 CA 1.549 38 residues pruned to eliminate duplicates Z: 31 23.703 2.121 0.437 0.454 0.967 0.567 CA 1.540 31 residues pruned to eliminate duplicates Z: 7 4.892 1.574 0.377 0.471 1.000 0.667 CA 0.948 7 residues pruned to eliminate duplicates Z: 32 23.059 2.097 0.456 0.449 0.903 0.645 CA 1.583 32 residues pruned to eliminate duplicates Z: 6 7.679 2.097 0.392 0.348 1.000 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 33 25.627 2.036 0.607 0.479 0.938 0.500 CA 1.508 33 residues pruned to eliminate duplicates Z: 31 22.267 2.096 0.487 0.458 0.967 0.667 CA 1.408 31 residues pruned to eliminate duplicates Z: 38 24.310 2.087 0.451 0.421 0.919 0.514 CB 1.560 38 residues pruned to eliminate duplicates Z: 9 8.462 1.722 0.861 0.397 0.875 0.750 CA 1.190 9 residues pruned to eliminate duplicates Z: 33 23.655 2.020 0.525 0.425 0.969 0.562 CA 1.515 33 residues pruned to eliminate duplicates Z: 32 21.275 2.035 0.408 0.452 0.968 0.645 CA 1.449 32 residues pruned to eliminate duplicates Z: 35 21.749 2.002 0.428 0.398 0.971 0.559 CA 1.498 35 residues pruned to eliminate duplicates Z: 39 24.998 1.993 0.486 0.497 0.947 0.553 CB 1.450 39 residues pruned to eliminate duplicates Z: 32 23.554 2.041 0.514 0.482 0.935 0.581 CA 1.491 32 residues pruned to eliminate duplicates Z: 31 24.031 2.074 0.525 0.442 0.933 0.600 CA 1.578 31 residues pruned to eliminate duplicates Z: 6 2.902 1.570 0.491 0.370 0.800 0.200 N 0.797 6 residues pruned to eliminate duplicates Z: 34 23.235 2.019 0.506 0.433 0.970 0.515 CA 1.469 34 residues pruned to eliminate duplicates Z: 14 9.434 1.777 0.681 0.677 0.769 0.385 CB 0.967 12 residues pruned to eliminate duplicates Z: 11 6.432 1.765 0.204 0.791 0.900 0.600 CB 0.824 11 residues pruned to eliminate duplicates Z: 12 9.103 1.840 0.534 0.677 0.818 0.364 CB 1.009 12 residues pruned to eliminate duplicates Z: 17 10.902 1.949 0.335 0.477 0.875 0.375 CB 1.226 19 residues pruned to eliminate duplicates Z: 10 7.895 1.810 0.722 0.652 0.667 0.222 CB 1.100 10 residues pruned to eliminate duplicates Z: 18 11.486 1.909 0.448 0.492 0.882 0.588 CB 1.151 18 residues pruned to eliminate duplicates Z: 39 12.077 1.777 0.538 0.362 0.763 0.342 CB 1.090 57 residues pruned to eliminate duplicates Z: 19 9.432 1.879 0.455 0.466 0.833 0.333 CB 1.010 Z: 10 11.481 1.863 0.748 0.756 0.778 0.444 CB 1.203 12 residues pruned to eliminate duplicates Z: 10 7.055 1.763 0.548 0.503 0.889 0.444 CB 0.967 10 residues pruned to eliminate duplicates Z: 20 11.223 1.868 0.496 0.464 0.842 0.368 CB 1.135 17 residues pruned to eliminate duplicates 6 1.671 1.336 0.365 0.148 0.800 0.600 CA 0.791 ? Z: 7 2.466 1.168 0.657 0.220 0.833 0.500 CA 0.867 7 residues pruned to eliminate duplicates Z: 20 11.628 2.051 0.133 0.491 0.895 0.526 CB 1.294 20 residues pruned to eliminate duplicates Z: 22 10.469 1.998 0.120 0.408 0.857 0.524 CB 1.311 22 residues pruned to eliminate duplicates Z: 15 8.303 1.913 0.284 0.402 0.786 0.500 CB 1.275 15 residues pruned to eliminate duplicates Z: 13 4.724 1.866 0.488 0.233 0.583 0.250 CB 1.150 13 residues pruned to eliminate duplicates Z: 22 12.091 1.949 0.145 0.482 0.905 0.619 CB 1.332 22 residues pruned to eliminate duplicates Z: 13 8.574 1.984 0.158 0.477 0.833 0.583 CA 1.323 13 residues pruned to eliminate duplicates Z: 21 10.323 2.012 0.121 0.382 0.900 0.500 CB 1.290 21 residues pruned to eliminate duplicates Z: 12 9.226 1.790 0.665 0.342 0.818 0.364 CB 1.355 12 residues pruned to eliminate duplicates Z: 8 9.266 1.944 0.659 0.410 0.857 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 8 5.499 1.818 0.320 0.359 0.714 0.429 N 1.411 8 residues pruned to eliminate duplicates Z: 11 6.068 1.712 0.418 0.285 0.800 0.500 CB 1.258 11 residues pruned to eliminate duplicates Z: 12 9.045 1.742 0.679 0.343 0.818 0.455 CA 1.352 12 residues pruned to eliminate duplicates Z: 8 5.291 1.811 0.119 0.545 0.857 0.857 CB 1.103 8 residues pruned to eliminate duplicates Z: 7 2.707 1.640 0.321 0.548 0.667 0.500 CB 0.730 6 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 7 D: 8 E: 13 F: 39 G: 20 CC for partial structure against native data = 16.74 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.352, Connect. = 0.611 for dens.mod. cycle 1 = 0.300, Contrast = 0.392, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.432, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.662 for dens.mod. cycle 5 = 0.300, Contrast = 0.422, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.421, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.420, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.421, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.421, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1935 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 22.415 2.056 0.460 0.506 0.844 0.594 CB 1.556 B: 13 21.556 1.968 0.737 0.825 1.000 0.583 CA 1.373 C: 29 22.332 2.105 0.560 0.458 0.857 0.464 CB 1.565 30 residues pruned to eliminate duplicates D: 12 12.389 1.981 0.289 0.755 0.909 0.545 CA 1.282 12 residues pruned to eliminate duplicates E: 27 20.016 2.051 0.522 0.419 0.923 0.615 CA 1.482 20 residues pruned to eliminate duplicates F: 8 13.281 1.866 0.856 0.735 1.000 0.571 CB 1.173 8 residues pruned to eliminate duplicates G: 6 3.768 1.612 -0.184 0.825 0.800 0.600 CB 1.208 H: 12 2.703 1.552 0.166 0.134 0.636 0.273 CB 1.117 I: 17 8.407 1.847 0.158 0.424 0.812 0.500 CB 1.309 J: 9 6.581 1.660 0.397 0.384 1.000 0.625 CA 1.135 K: 6 4.746 1.482 0.264 0.560 1.000 0.800 CB 1.068 L: 36 22.746 1.992 0.542 0.468 0.857 0.514 CB 1.509 36 residues pruned to eliminate duplicates M: 19 6.048 1.767 0.078 0.374 0.722 0.444 CA 1.186 27 residues pruned to eliminate duplicates N: 10 8.718 1.949 -0.004 0.783 0.889 0.444 CB 1.313 10 residues pruned to eliminate duplicates O: 9 7.384 1.731 0.098 0.726 1.000 0.625 CB 1.120 9 residues pruned to eliminate duplicates P: 16 12.191 1.937 0.170 0.577 0.933 0.733 CA 1.382 18 residues pruned to eliminate duplicates Q: 17 17.836 1.992 0.537 0.497 1.000 0.500 CB 1.461 17 residues pruned to eliminate duplicates R: 6 6.231 1.551 0.592 0.659 0.800 0.600 CA 1.217 S: 32 21.998 2.106 0.419 0.487 0.871 0.581 CA 1.537 32 residues pruned to eliminate duplicates T: 13 16.695 1.918 0.472 0.868 1.000 0.833 CA 1.248 13 residues pruned to eliminate duplicates U: 8 7.868 1.868 0.189 0.466 1.000 0.857 CA 1.386 V: 8 3.757 1.837 -0.054 0.717 0.714 0.714 CB 0.939 6 residues pruned to eliminate duplicates W: 34 20.488 2.001 0.338 0.427 0.939 0.455 CA 1.530 34 residues pruned to eliminate duplicates X: 14 8.307 1.762 0.140 0.481 0.923 0.615 CB 1.267 Y: 20 9.325 1.808 0.395 0.422 0.789 0.632 CA 1.165 30 residues pruned to eliminate duplicates Z: 9 7.515 1.784 0.331 0.654 0.875 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 23 12.899 1.918 0.347 0.388 0.864 0.636 CA 1.388 31 residues pruned to eliminate duplicates Z: 7 6.249 1.838 0.204 0.706 1.000 0.667 CB 0.956 Z: 13 7.803 1.750 0.188 0.613 0.917 0.750 CB 1.061 13 residues pruned to eliminate duplicates Z: 8 2.749 1.321 0.418 0.384 0.857 0.714 CB 0.732 Z: 7 2.992 1.385 0.315 0.400 0.833 0.333 CB 0.894 Z: 13 13.900 1.856 0.500 0.778 0.917 0.583 CA 1.231 13 residues pruned to eliminate duplicates Z: 15 6.982 1.703 0.213 0.287 0.929 0.500 CB 1.236 15 residues pruned to eliminate duplicates Z: 40 25.004 2.058 0.432 0.459 0.923 0.692 CA 1.535 40 residues pruned to eliminate duplicates Z: 10 6.339 1.895 0.220 0.590 0.889 0.556 CB 0.944 10 residues pruned to eliminate duplicates Z: 8 7.713 1.932 0.052 0.584 1.000 0.857 CA 1.323 8 residues pruned to eliminate duplicates Z: 12 12.553 1.857 0.163 0.839 1.000 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 8 6.497 1.764 0.233 0.807 0.857 0.571 CB 1.008 Z: 12 5.064 1.643 0.200 0.187 1.000 0.545 CA 1.127 Z: 6 8.301 1.666 0.771 0.686 1.000 1.000 CA 1.061 Z: 8 4.504 1.768 0.221 0.317 1.000 0.429 CB 0.965 10 residues pruned to eliminate duplicates 6 1.517 1.389 0.186 0.293 0.800 0.600 CB 0.649 ? Z: 8 4.397 1.851 0.268 0.332 0.857 0.571 CB 0.993 8 residues pruned to eliminate duplicates Z: 25 18.203 1.937 0.547 0.486 0.875 0.542 CB 1.437 24 residues pruned to eliminate duplicates Z: 6 2.549 1.717 -0.188 0.580 1.000 0.400 CB 0.757 Z: 32 20.379 1.971 0.416 0.460 0.968 0.613 CA 1.412 32 residues pruned to eliminate duplicates Z: 6 3.352 1.320 0.406 0.471 1.000 0.400 N 0.832 Z: 31 15.565 1.841 0.472 0.412 0.800 0.500 CB 1.437 31 residues pruned to eliminate duplicates 6 1.882 1.493 -0.137 0.281 1.000 0.400 CB 0.836 ? Z: 6 8.773 1.647 0.921 0.653 1.000 1.000 CB 1.075 Z: 6 6.799 2.056 0.372 0.332 1.000 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 11 7.739 1.775 0.332 0.407 0.800 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 6 2.844 1.266 0.170 0.822 0.800 0.200 N 0.811 Z: 7 4.155 1.406 0.699 0.339 0.833 0.500 N 1.015 Z: 14 3.441 1.447 0.217 0.230 0.692 0.308 N 1.072 Z: 7 6.286 1.570 0.338 0.678 1.000 0.667 CA 1.037 Z: 15 6.483 1.782 0.014 0.470 0.857 0.643 CA 1.153 15 residues pruned to eliminate duplicates Z: 10 2.839 1.614 0.133 0.330 0.778 0.444 CB 0.801 3 residues pruned to eliminate duplicates 7 1.108 1.311 0.534 0.211 0.500 0.333 CA 0.632 ? Z: 8 4.251 1.597 0.301 0.349 0.857 0.429 CB 1.063 Using tripeptides from previous cycle as seeds Z: 7 5.590 1.869 0.283 0.528 0.833 0.667 CA 1.111 7 residues pruned to eliminate duplicates Z: 21 11.363 1.951 0.351 0.456 0.750 0.600 CB 1.345 20 residues pruned to eliminate duplicates Z: 7 2.653 1.832 0.010 0.249 0.667 0.333 N 1.173 7 residues pruned to eliminate duplicates Z: 7 4.291 1.788 0.280 0.549 0.667 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 7 5.045 1.807 0.280 0.385 0.833 0.500 N 1.208 7 residues pruned to eliminate duplicates Z: 9 5.046 1.568 0.342 0.348 0.750 0.500 CA 1.334 6 residues pruned to eliminate duplicates Z: 6 2.148 1.692 0.114 0.100 0.600 0.000 CA 1.416 Z: 13 20.428 1.922 0.866 0.820 0.917 0.333 CA 1.359 13 residues pruned to eliminate duplicates Z: 12 13.582 1.941 0.377 0.754 0.909 0.182 CA 1.344 12 residues pruned to eliminate duplicates Z: 6 5.442 1.969 0.351 0.534 0.800 0.400 CA 1.106 6 residues pruned to eliminate duplicates Z: 13 16.716 1.883 0.453 0.781 1.000 0.417 N 1.377 13 residues pruned to eliminate duplicates Z: 14 9.765 1.698 0.598 0.658 0.769 0.462 N 1.121 14 residues pruned to eliminate duplicates Z: 14 12.307 1.889 0.223 0.701 0.923 0.462 N 1.333 14 residues pruned to eliminate duplicates Z: 14 13.801 1.922 0.451 0.689 0.846 0.462 CA 1.365 14 residues pruned to eliminate duplicates Z: 13 16.246 1.870 0.754 0.738 0.917 0.583 CA 1.259 14 residues pruned to eliminate duplicates Z: 13 21.254 1.975 0.588 0.813 1.000 0.583 CA 1.490 13 residues pruned to eliminate duplicates Z: 13 14.967 1.890 0.456 0.771 0.917 0.583 CA 1.348 13 residues pruned to eliminate duplicates Z: 15 17.297 1.751 0.854 0.723 0.929 0.571 CA 1.254 14 residues pruned to eliminate duplicates Z: 6 4.176 1.615 0.318 0.557 1.000 0.200 N 0.830 6 residues pruned to eliminate duplicates Z: 11 7.498 1.606 0.568 0.394 1.000 0.400 N 1.053 11 residues pruned to eliminate duplicates Z: 10 4.330 1.684 0.667 0.328 0.778 0.444 N 0.799 18 residues pruned to eliminate duplicates Z: 7 5.015 1.731 0.722 0.300 1.000 0.500 CA 0.858 9 residues pruned to eliminate duplicates Z: 8 8.087 1.809 0.856 0.404 0.857 0.429 N 1.175 8 residues pruned to eliminate duplicates Z: 41 24.794 2.035 0.453 0.416 0.950 0.575 CA 1.524 39 residues pruned to eliminate duplicates Z: 10 9.158 1.753 0.769 0.603 0.889 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 42 19.949 1.990 0.364 0.383 0.902 0.439 CB 1.441 42 residues pruned to eliminate duplicates Z: 39 23.784 2.097 0.415 0.403 0.921 0.395 CA 1.565 39 residues pruned to eliminate duplicates Z: 29 22.326 2.147 0.411 0.418 0.929 0.571 CA 1.633 29 residues pruned to eliminate duplicates Z: 34 24.698 2.047 0.487 0.453 0.939 0.576 CB 1.577 33 residues pruned to eliminate duplicates Z: 9 9.598 1.844 0.553 0.684 0.875 0.625 CB 1.144 9 residues pruned to eliminate duplicates Z: 34 21.955 2.033 0.492 0.398 0.909 0.515 CB 1.543 34 residues pruned to eliminate duplicates Z: 32 23.142 2.097 0.413 0.464 0.935 0.645 CB 1.556 32 residues pruned to eliminate duplicates Z: 33 20.244 2.080 0.391 0.419 0.875 0.531 CB 1.538 33 residues pruned to eliminate duplicates Z: 32 23.228 2.095 0.486 0.475 0.903 0.581 CA 1.520 32 residues pruned to eliminate duplicates Z: 40 21.135 2.045 0.394 0.422 0.846 0.590 CA 1.522 40 residues pruned to eliminate duplicates Z: 41 22.761 2.012 0.382 0.452 0.900 0.550 CA 1.510 41 residues pruned to eliminate duplicates Z: 41 24.309 1.987 0.596 0.440 0.875 0.650 CB 1.474 41 residues pruned to eliminate duplicates Z: 41 24.600 2.043 0.414 0.444 0.925 0.600 CA 1.541 41 residues pruned to eliminate duplicates Z: 43 27.481 2.029 0.553 0.432 0.952 0.571 CA 1.517 41 residues pruned to eliminate duplicates Z: 6 3.436 1.752 1.234 0.356 0.600 0.000 CA 0.765 6 residues pruned to eliminate duplicates Z: 26 17.879 2.017 0.345 0.436 0.960 0.680 CB 1.466 26 residues pruned to eliminate duplicates Z: 33 27.336 2.131 0.534 0.450 0.969 0.562 CB 1.606 34 residues pruned to eliminate duplicates Z: 7 10.124 1.784 0.789 0.631 1.000 0.833 CA 1.145 7 residues pruned to eliminate duplicates Z: 41 24.498 2.043 0.518 0.395 0.900 0.575 CA 1.551 41 residues pruned to eliminate duplicates Z: 27 23.626 2.138 0.602 0.412 0.962 0.462 CA 1.543 27 residues pruned to eliminate duplicates Z: 6 5.183 1.940 0.501 0.233 0.800 0.200 CA 1.357 6 residues pruned to eliminate duplicates Z: 41 25.703 2.022 0.467 0.464 0.925 0.575 CA 1.537 41 residues pruned to eliminate duplicates Z: 41 25.406 2.028 0.472 0.445 0.950 0.625 CA 1.499 41 residues pruned to eliminate duplicates Z: 8 2.526 1.643 0.064 0.498 0.571 0.429 CA 0.957 5 residues pruned to eliminate duplicates Z: 12 8.396 1.743 0.672 0.773 0.818 0.455 CB 0.834 9 residues pruned to eliminate duplicates Z: 10 11.804 1.901 0.526 0.770 0.889 0.333 CA 1.200 12 residues pruned to eliminate duplicates Z: 9 8.216 1.703 0.780 0.841 0.750 0.750 CB 0.953 9 residues pruned to eliminate duplicates Z: 12 8.861 1.764 0.401 0.638 0.909 0.455 CB 1.045 12 residues pruned to eliminate duplicates Z: 9 7.839 1.852 0.348 0.715 0.750 0.375 CB 1.219 9 residues pruned to eliminate duplicates Z: 20 9.278 1.896 0.488 0.439 0.684 0.316 CB 1.175 20 residues pruned to eliminate duplicates Z: 14 7.409 1.718 0.811 0.597 0.692 0.231 CB 0.870 14 residues pruned to eliminate duplicates Z: 22 8.952 1.771 0.596 0.428 0.762 0.286 CB 0.978 22 residues pruned to eliminate duplicates Z: 18 8.774 1.836 0.491 0.471 0.706 0.353 CB 1.134 18 residues pruned to eliminate duplicates Z: 14 7.568 1.790 0.486 0.221 0.846 0.462 CB 1.293 14 residues pruned to eliminate duplicates Z: 14 9.799 1.871 0.526 0.336 0.923 0.385 CB 1.234 15 residues pruned to eliminate duplicates 90 residues left after pruning, divided into chains as follows: A: 13 B: 42 C: 21 D: 14 CC for partial structure against native data = 14.21 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.362, Connect. = 0.601 for dens.mod. cycle 1 = 0.300, Contrast = 0.403, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.438, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.431, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.427, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.426, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.424, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.424, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.423, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1904 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 215 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 43 25.263 2.073 0.453 0.443 0.857 0.571 CA 1.601 B: 19 15.288 1.939 0.441 0.457 0.944 0.389 CB 1.426 19 residues pruned to eliminate duplicates C: 7 10.264 1.975 0.269 0.731 1.000 0.833 CB 1.357 7 residues pruned to eliminate duplicates D: 7 12.110 1.967 0.603 0.823 1.000 1.000 CB 1.185 7 residues pruned to eliminate duplicates E: 8 14.402 1.878 0.763 0.704 1.000 0.429 CA 1.365 8 residues pruned to eliminate duplicates F: 12 20.356 1.965 1.084 0.861 0.818 0.545 N 1.346 G: 7 5.547 1.938 0.108 0.528 0.667 0.667 CA 1.540 H: 12 7.292 1.846 0.361 0.322 0.909 0.545 CB 1.171 4 residues pruned to eliminate duplicates I: 33 16.986 1.964 0.448 0.369 0.844 0.594 CB 1.440 31 residues pruned to eliminate duplicates J: 44 22.862 2.048 0.370 0.415 0.884 0.465 CA 1.537 43 residues pruned to eliminate duplicates K: 10 8.972 1.945 0.249 0.509 0.889 0.667 CB 1.373 10 residues pruned to eliminate duplicates L: 12 16.383 1.912 0.581 0.815 0.909 0.545 CB 1.367 11 residues pruned to eliminate duplicates M: 8 8.205 1.616 0.677 0.391 1.000 0.714 N 1.285 N: 41 24.723 2.092 0.472 0.407 0.875 0.575 CA 1.600 41 residues pruned to eliminate duplicates O: 8 4.412 1.734 0.027 0.546 0.857 0.857 N 1.045 P: 8 4.034 1.487 0.250 0.563 1.000 0.429 N 0.771 Q: 44 22.858 2.042 0.416 0.402 0.860 0.512 CA 1.554 44 residues pruned to eliminate duplicates R: 8 9.286 1.803 0.305 0.626 0.857 0.429 N 1.545 8 residues pruned to eliminate duplicates S: 12 22.094 1.951 0.824 0.849 1.000 0.545 N 1.388 13 residues pruned to eliminate duplicates T: 6 6.302 1.580 0.344 0.698 0.800 0.200 CA 1.385 6 residues pruned to eliminate duplicates U: 45 24.743 2.006 0.405 0.424 0.909 0.455 CB 1.575 45 residues pruned to eliminate duplicates V: 11 19.939 2.027 0.550 0.837 1.000 0.700 CA 1.501 11 residues pruned to eliminate duplicates W: 15 14.648 1.933 0.393 0.514 1.000 0.571 CA 1.433 15 residues pruned to eliminate duplicates X: 11 6.960 1.384 0.276 0.743 1.000 0.500 CA 1.003 11 residues pruned to eliminate duplicates Y: 9 13.195 1.788 0.568 0.696 1.000 0.875 N 1.391 Z: 6 2.734 1.503 -0.074 0.860 0.800 0.800 CB 0.807 Z: 10 5.685 1.751 0.480 0.440 0.667 0.556 CA 1.168 8 residues pruned to eliminate duplicates Z: 6 4.868 1.679 0.885 0.719 0.800 0.400 CA 0.706 Z: 7 3.249 1.449 -0.018 0.495 1.000 0.667 CA 0.936 Z: 23 13.827 1.979 0.286 0.365 0.864 0.545 CA 1.549 23 residues pruned to eliminate duplicates Z: 43 23.387 2.086 0.445 0.400 0.857 0.595 CA 1.552 43 residues pruned to eliminate duplicates Z: 18 17.740 1.953 0.516 0.452 1.000 0.471 CA 1.526 20 residues pruned to eliminate duplicates Z: 11 3.983 1.543 0.280 0.440 0.800 0.400 N 0.848 Z: 15 7.694 1.704 0.152 0.618 0.929 0.786 CB 1.009 33 residues pruned to eliminate duplicates Z: 9 8.040 1.614 0.616 0.473 1.000 0.625 CB 1.120 Z: 6 3.450 1.481 0.583 0.350 0.800 0.400 CB 0.969 Z: 7 2.096 1.568 0.329 0.350 0.500 0.333 CB 0.966 7 residues pruned to eliminate duplicates Z: 13 17.703 1.929 0.640 0.854 1.000 0.833 CA 1.193 13 residues pruned to eliminate duplicates Z: 9 4.788 1.652 0.584 0.339 0.750 0.375 CB 1.029 Z: 7 2.782 1.579 0.061 0.429 0.667 0.333 CB 1.095 Z: 17 11.507 1.872 0.318 0.448 0.875 0.500 CA 1.405 17 residues pruned to eliminate duplicates Z: 8 9.171 1.801 0.408 0.700 1.000 0.429 CB 1.140 8 residues pruned to eliminate duplicates Z: 15 8.303 1.664 0.542 0.538 0.714 0.500 CB 1.167 6 residues pruned to eliminate duplicates Z: 9 4.335 1.593 0.245 0.540 1.000 0.500 CB 0.743 6 residues pruned to eliminate duplicates Z: 9 10.593 1.635 0.828 0.477 1.000 0.500 N 1.283 Z: 45 21.991 1.959 0.526 0.403 0.841 0.614 CB 1.461 45 residues pruned to eliminate duplicates Z: 7 8.572 1.775 0.851 0.780 0.833 0.667 CA 0.999 9 residues pruned to eliminate duplicates 6 -0.404 1.467 0.268 0.347 0.800 0.400 CB-0.143 ? Z: 9 15.576 1.903 0.687 0.784 1.000 0.625 CB 1.336 9 residues pruned to eliminate duplicates Z: 6 3.641 1.593 0.422 0.604 0.800 0.600 CA 0.814 6 residues pruned to eliminate duplicates Z: 6 3.978 1.243 0.849 0.293 1.000 0.400 CA 0.977 Z: 8 3.269 1.724 -0.139 0.447 1.000 0.571 CB 0.879 Z: 10 10.319 1.703 0.501 0.777 0.889 0.222 CA 1.185 10 residues pruned to eliminate duplicates Z: 10 7.725 1.647 0.208 0.816 0.778 0.556 CA 1.264 10 residues pruned to eliminate duplicates Z: 9 4.044 1.453 0.340 0.230 1.000 0.500 CA 1.006 Z: 8 2.472 1.670 0.641 0.380 0.714 0.571 CB 0.543 Z: 28 14.449 1.976 0.444 0.437 0.741 0.481 CA 1.404 28 residues pruned to eliminate duplicates Z: 8 2.561 1.406 0.100 0.258 1.000 0.714 CB 0.826 Z: 12 20.289 1.976 0.828 0.844 0.909 0.636 CA 1.386 13 residues pruned to eliminate duplicates Z: 8 3.100 1.784 0.094 0.174 0.714 0.429 CB 1.248 Z: 8 2.394 1.408 0.638 0.155 0.714 0.571 CA 0.838 Z: 10 6.504 1.884 0.140 0.506 0.889 0.667 CA 1.129 10 residues pruned to eliminate duplicates 6 1.316 1.208 0.887 0.286 0.600 0.400 C 0.548 ? Using tripeptides from previous cycle as seeds Z: 11 20.140 2.023 0.761 0.842 1.000 0.700 CA 1.332 11 residues pruned to eliminate duplicates Z: 6 4.585 1.989 0.718 0.623 0.600 0.400 CA 0.891 6 residues pruned to eliminate duplicates Z: 12 10.464 1.919 0.355 0.800 0.818 0.636 CA 1.141 12 residues pruned to eliminate duplicates Z: 11 12.588 1.932 0.507 0.752 1.000 0.500 CA 1.091 11 residues pruned to eliminate duplicates Z: 11 9.211 1.904 0.383 0.737 0.800 0.400 CA 1.118 11 residues pruned to eliminate duplicates Z: 11 11.972 1.919 0.454 0.742 0.900 0.400 CA 1.214 11 residues pruned to eliminate duplicates Z: 16 12.073 1.805 0.560 0.598 0.867 0.600 N 1.164 16 residues pruned to eliminate duplicates Z: 14 11.549 1.765 0.660 0.720 0.846 0.462 CA 1.059 14 residues pruned to eliminate duplicates Z: 14 13.613 1.866 0.651 0.695 0.923 0.538 CA 1.111 14 residues pruned to eliminate duplicates Z: 13 18.548 1.893 0.878 0.802 0.917 0.333 CA 1.262 13 residues pruned to eliminate duplicates Z: 14 17.905 1.816 0.798 0.692 1.000 0.308 N 1.275 14 residues pruned to eliminate duplicates Z: 12 9.358 1.952 0.603 0.337 0.818 0.273 N 1.318 12 residues pruned to eliminate duplicates Z: 42 24.752 2.096 0.362 0.401 0.927 0.512 CB 1.621 42 residues pruned to eliminate duplicates Z: 42 24.905 2.082 0.481 0.410 0.902 0.390 CA 1.535 42 residues pruned to eliminate duplicates Z: 44 24.893 2.066 0.425 0.400 0.884 0.558 CA 1.621 44 residues pruned to eliminate duplicates Z: 10 7.091 1.872 0.430 0.350 0.778 0.444 N 1.335 10 residues pruned to eliminate duplicates Z: 12 6.648 1.932 0.397 0.366 0.818 0.545 N 1.048 12 residues pruned to eliminate duplicates Z: 43 26.104 2.088 0.493 0.384 0.905 0.571 CA 1.616 43 residues pruned to eliminate duplicates Z: 13 6.485 1.839 0.587 0.312 0.833 0.500 N 0.947 13 residues pruned to eliminate duplicates Z: 44 26.063 2.048 0.441 0.433 0.907 0.465 CA 1.592 44 residues pruned to eliminate duplicates Z: 44 23.903 2.052 0.457 0.386 0.860 0.395 CA 1.598 44 residues pruned to eliminate duplicates Z: 44 26.003 2.065 0.462 0.431 0.907 0.535 CA 1.556 43 residues pruned to eliminate duplicates Z: 8 13.006 1.981 0.606 0.713 0.857 0.714 CA 1.486 8 residues pruned to eliminate duplicates Z: 43 25.700 2.087 0.446 0.403 0.905 0.524 CA 1.608 43 residues pruned to eliminate duplicates Z: 43 26.029 2.064 0.447 0.409 0.952 0.500 CA 1.553 43 residues pruned to eliminate duplicates Z: 29 20.690 2.053 0.475 0.422 0.893 0.571 CA 1.568 29 residues pruned to eliminate duplicates Z: 33 23.687 2.132 0.377 0.449 0.906 0.531 CA 1.657 33 residues pruned to eliminate duplicates Z: 43 26.487 2.103 0.429 0.427 0.905 0.548 CA 1.621 43 residues pruned to eliminate duplicates Z: 26 19.895 2.115 0.559 0.423 0.840 0.600 CA 1.556 28 residues pruned to eliminate duplicates Z: 6 3.220 1.634 0.588 0.458 0.800 0.800 CA 0.724 Z: 8 7.285 1.871 0.603 0.226 0.857 0.571 CA 1.476 8 residues pruned to eliminate duplicates Z: 44 23.959 2.058 0.381 0.406 0.907 0.488 CA 1.564 50 residues pruned to eliminate duplicates Z: 43 27.693 2.100 0.458 0.447 0.905 0.500 CA 1.629 43 residues pruned to eliminate duplicates Z: 9 8.909 1.861 0.741 0.369 0.875 0.625 CA 1.278 9 residues pruned to eliminate duplicates Z: 43 26.228 2.070 0.497 0.438 0.905 0.595 CA 1.539 43 residues pruned to eliminate duplicates Z: 23 17.491 2.086 0.370 0.420 0.909 0.591 CA 1.559 23 residues pruned to eliminate duplicates Z: 36 26.336 2.106 0.445 0.451 0.943 0.571 CA 1.631 36 residues pruned to eliminate duplicates Z: 45 26.716 2.026 0.522 0.445 0.886 0.545 CA 1.560 45 residues pruned to eliminate duplicates Z: 45 22.868 2.011 0.383 0.422 0.886 0.432 CB 1.516 45 residues pruned to eliminate duplicates Z: 43 28.159 2.108 0.447 0.423 0.952 0.571 CA 1.621 43 residues pruned to eliminate duplicates 6 1.470 1.650 -0.008 0.259 0.800 0.600 CB 0.661 ? Z: 6 3.085 1.718 0.251 0.571 1.000 0.800 CB 0.599 6 residues pruned to eliminate duplicates Z: 33 24.558 2.086 0.475 0.449 0.938 0.531 CB 1.587 33 residues pruned to eliminate duplicates Z: 43 26.036 2.088 0.496 0.438 0.857 0.476 CA 1.599 43 residues pruned to eliminate duplicates Z: 32 25.694 2.082 0.502 0.480 0.935 0.581 CB 1.610 32 residues pruned to eliminate duplicates Z: 7 4.600 1.898 0.320 0.471 0.667 0.333 CB 1.158 7 residues pruned to eliminate duplicates Z: 19 10.585 1.836 0.366 0.490 0.833 0.389 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 10.532 1.826 0.418 0.805 0.889 0.556 CA 1.170 13 residues pruned to eliminate duplicates Z: 9 5.676 1.792 0.158 0.739 0.750 0.250 CA 1.040 9 residues pruned to eliminate duplicates Z: 17 8.532 1.805 0.337 0.499 0.750 0.438 CB 1.179 17 residues pruned to eliminate duplicates Z: 11 9.850 1.892 0.355 0.698 0.900 0.500 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 6.560 1.659 0.563 0.686 0.857 0.429 CB 0.941 8 residues pruned to eliminate duplicates Z: 19 10.883 1.891 0.505 0.450 0.833 0.278 CA 1.139 19 residues pruned to eliminate duplicates Z: 8 8.007 1.776 0.718 0.572 0.857 0.571 CA 1.080 8 residues pruned to eliminate duplicates Z: 18 8.858 1.827 0.506 0.422 0.824 0.353 CB 1.028 18 residues pruned to eliminate duplicates Z: 20 10.110 1.857 0.506 0.418 0.789 0.368 CA 1.145 20 residues pruned to eliminate duplicates Z: 18 10.469 1.862 0.630 0.441 0.765 0.353 CA 1.163 18 residues pruned to eliminate duplicates Z: 14 9.879 1.851 0.479 0.466 0.923 0.615 CA 1.122 14 residues pruned to eliminate duplicates Z: 10 4.067 1.845 0.264 0.178 0.778 0.111 CA 1.101 10 residues pruned to eliminate duplicates Z: 13 6.572 1.805 0.145 0.355 0.917 0.583 CB 1.172 13 residues pruned to eliminate duplicates Z: 7 7.113 1.895 0.586 0.254 0.833 0.500 CA 1.538 Z: 6 8.206 1.771 0.634 0.398 1.000 0.600 N 1.413 13 residues pruned to eliminate duplicates Z: 11 5.965 1.749 0.357 0.500 0.700 0.500 CA 1.135 6 1.299 1.228 0.106 0.163 0.800 0.400 CA 0.807 ? 90 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 11 D: 43 E: 20 CC for partial structure against native data = 15.95 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.379, Connect. = 0.602 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.465, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.450, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.440, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.433, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.430, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.427, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.426, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.424, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1897 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.666 1.720 0.811 0.761 1.000 0.625 CA 1.140 B: 35 22.561 2.084 0.494 0.462 0.824 0.471 CA 1.569 11 residues pruned to eliminate duplicates C: 22 16.381 1.908 0.348 0.480 0.952 0.524 CB 1.490 19 residues pruned to eliminate duplicates D: 8 8.652 2.103 0.034 0.700 0.857 0.429 CA 1.462 E: 10 11.241 1.682 0.575 0.831 1.000 0.778 CB 1.063 9 residues pruned to eliminate duplicates F: 12 21.965 2.055 0.810 0.877 0.909 0.818 CA 1.422 8 residues pruned to eliminate duplicates G: 8 14.459 2.094 0.474 0.811 0.857 0.714 CA 1.575 8 residues pruned to eliminate duplicates H: 30 18.175 2.055 0.437 0.443 0.793 0.448 CB 1.529 30 residues pruned to eliminate duplicates I: 14 14.618 2.037 0.749 0.432 0.846 0.615 CB 1.443 14 residues pruned to eliminate duplicates J: 8 3.674 1.601 0.393 0.352 0.714 0.714 N 1.023 K: 9 6.846 1.825 0.324 0.754 0.750 0.625 CB 1.065 9 residues pruned to eliminate duplicates L: 12 13.784 1.970 0.417 0.792 0.909 0.636 CA 1.268 12 residues pruned to eliminate duplicates M: 8 11.451 1.930 0.442 0.455 1.000 0.714 CB 1.627 8 residues pruned to eliminate duplicates N: 13 11.589 1.938 0.354 0.786 0.750 0.583 CA 1.322 13 residues pruned to eliminate duplicates O: 6 6.218 1.655 0.469 0.676 0.800 0.600 N 1.216 P: 8 4.853 1.713 0.210 0.443 1.000 0.571 N 0.938 Q: 8 3.732 1.723 0.205 0.428 0.857 0.714 N 0.854 8 residues pruned to eliminate duplicates R: 13 15.317 1.820 0.725 0.826 1.000 0.417 CA 1.062 13 residues pruned to eliminate duplicates S: 46 27.325 2.008 0.561 0.446 0.911 0.511 CB 1.508 41 residues pruned to eliminate duplicates T: 43 27.998 2.098 0.473 0.442 0.929 0.500 CA 1.599 43 residues pruned to eliminate duplicates U: 34 21.838 2.007 0.513 0.402 0.879 0.545 CA 1.579 34 residues pruned to eliminate duplicates V: 26 18.110 2.105 0.244 0.435 0.960 0.440 CB 1.541 26 residues pruned to eliminate duplicates W: 9 7.777 1.758 0.223 0.428 1.000 0.500 N 1.378 8 residues pruned to eliminate duplicates X: 6 4.728 1.481 0.343 0.384 1.000 0.800 CB 1.202 Y: 6 5.649 1.333 0.552 0.772 1.000 0.600 CA 0.960 6 residues pruned to eliminate duplicates Z: 6 2.521 1.549 -0.111 0.598 1.000 0.400 CA 0.745 Z: 6 5.888 1.922 -0.045 0.769 1.000 0.600 CB 1.131 Z: 6 4.747 1.533 0.281 0.710 1.000 0.600 CA 0.894 Z: 7 4.111 1.577 -0.074 0.570 1.000 0.833 N 1.074 Z: 7 4.036 1.692 0.041 0.547 0.833 0.500 CB 1.071 7 residues pruned to eliminate duplicates Z: 7 3.300 1.477 0.158 0.513 1.000 0.833 CA 0.777 Z: 29 14.954 1.834 0.318 0.487 0.929 0.571 CB 1.275 29 residues pruned to eliminate duplicates Z: 7 12.224 1.916 0.709 0.839 1.000 0.833 CA 1.138 7 residues pruned to eliminate duplicates Z: 13 5.932 1.500 0.302 0.395 0.833 0.333 CB 1.176 Z: 6 4.766 1.695 0.259 0.461 1.000 0.400 N 1.039 Z: 8 8.919 1.962 0.627 0.691 0.714 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 8 3.268 1.282 0.486 0.403 1.000 0.571 N 0.718 Z: 8 2.862 1.457 0.536 0.209 0.714 0.429 CB 0.954 Z: 37 22.643 2.022 0.404 0.464 0.889 0.500 CB 1.551 37 residues pruned to eliminate duplicates Z: 9 3.366 1.725 0.029 0.517 0.750 0.625 CB 0.879 9 residues pruned to eliminate duplicates Z: 7 4.444 1.362 0.413 0.522 0.833 0.667 O 1.107 Z: 6 3.565 1.456 0.249 0.352 1.000 0.800 C 1.030 Z: 11 13.100 2.032 0.166 0.840 1.000 0.700 CA 1.304 11 residues pruned to eliminate duplicates Z: 8 2.224 1.373 0.065 0.325 0.857 0.714 CB 0.813 Z: 13 6.551 1.478 0.506 0.721 0.833 0.500 CA 0.835 Z: 7 2.202 1.384 0.738 0.250 0.667 0.500 N 0.747 Z: 9 4.189 1.539 0.491 0.577 0.625 0.500 CA 0.959 Z: 12 10.595 1.836 0.205 0.541 0.909 0.273 CA 1.526 12 residues pruned to eliminate duplicates Z: 6 2.543 1.363 -0.091 0.685 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates Z: 35 21.744 2.007 0.448 0.417 0.971 0.588 CB 1.442 35 residues pruned to eliminate duplicates Z: 6 6.786 1.884 0.109 0.653 1.000 1.000 CA 1.260 Z: 7 3.775 1.595 0.176 0.505 0.667 0.500 O 1.226 7 residues pruned to eliminate duplicates Z: 6 5.781 1.715 0.411 0.329 1.000 0.600 O 1.288 Z: 11 21.442 2.127 0.578 0.853 1.000 0.800 CA 1.494 11 residues pruned to eliminate duplicates Z: 6 4.644 1.397 0.410 0.745 1.000 0.800 CA 0.847 Z: 7 3.432 1.571 -0.121 0.490 0.833 0.667 CB 1.230 Z: 12 17.385 1.984 0.765 0.875 0.818 0.727 CA 1.330 12 residues pruned to eliminate duplicates Z: 7 3.701 1.327 0.323 0.814 0.833 0.500 CB 0.786 Z: 6 3.994 1.246 0.405 0.793 1.000 0.600 CA 0.789 6 residues pruned to eliminate duplicates Z: 7 3.586 1.295 0.960 0.345 0.667 0.333 N 1.023 8 1.535 1.227 0.507 0.214 0.714 0.429 CB 0.615 ? Z: 11 3.739 1.595 0.047 0.333 0.900 0.600 CA 0.944 11 residues pruned to eliminate duplicates Z: 6 3.736 1.093 0.306 0.756 1.000 0.600 CA 0.932 Z: 6 3.293 1.278 0.473 0.441 0.800 0.800 C 1.039 Z: 7 2.722 1.326 0.660 0.437 1.000 0.500 CA 0.539 7 1.926 1.280 0.635 0.309 1.000 0.500 CB 0.464 ? Z: 28 21.226 2.078 0.388 0.443 0.963 0.519 CA 1.560 28 residues pruned to eliminate duplicates Z: 7 2.075 1.212 0.282 0.334 0.667 0.333 CA 0.981 Z: 19 5.495 1.565 0.372 0.308 0.722 0.333 CB 1.034 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.066 1.929 0.495 0.341 0.900 0.500 CB 1.314 8 residues pruned to eliminate duplicates Z: 7 5.306 1.522 0.581 0.399 1.000 0.833 CA 1.002 Z: 7 2.654 1.457 0.247 0.375 0.833 0.167 CA 0.818 7 residues pruned to eliminate duplicates Z: 12 6.144 1.609 0.356 0.367 0.818 0.364 CA 1.197 11 residues pruned to eliminate duplicates Z: 10 15.341 2.051 0.443 0.767 0.889 0.556 CA 1.534 10 residues pruned to eliminate duplicates Z: 9 5.902 1.822 0.383 0.396 0.750 0.375 CB 1.232 9 residues pruned to eliminate duplicates Z: 14 16.690 1.878 0.528 0.728 1.000 0.692 CA 1.313 14 residues pruned to eliminate duplicates Z: 11 23.113 2.092 0.884 0.859 1.000 0.700 CA 1.365 11 residues pruned to eliminate duplicates Z: 12 13.874 1.956 0.578 0.776 0.909 0.364 CA 1.168 12 residues pruned to eliminate duplicates Z: 12 15.252 2.024 0.549 0.760 0.818 0.545 CA 1.422 12 residues pruned to eliminate duplicates Z: 13 16.819 1.843 0.810 0.780 0.833 0.500 CA 1.364 19 residues pruned to eliminate duplicates Z: 17 16.109 1.821 0.620 0.633 0.875 0.500 CB 1.378 17 residues pruned to eliminate duplicates Z: 11 15.136 2.028 0.716 0.745 0.900 0.600 CA 1.228 20 residues pruned to eliminate duplicates Z: 44 24.306 2.090 0.383 0.419 0.884 0.442 CA 1.579 44 residues pruned to eliminate duplicates Z: 15 8.009 1.800 0.692 0.341 0.786 0.357 CA 1.064 16 residues pruned to eliminate duplicates Z: 9 6.493 1.746 0.685 0.538 0.875 0.500 N 0.859 9 residues pruned to eliminate duplicates Z: 47 24.772 2.025 0.323 0.452 0.913 0.457 CB 1.569 47 residues pruned to eliminate duplicates Z: 9 8.933 1.985 0.583 0.334 0.875 0.375 N 1.377 9 residues pruned to eliminate duplicates Z: 44 23.546 2.046 0.351 0.425 0.907 0.419 CB 1.548 44 residues pruned to eliminate duplicates Z: 43 28.537 2.103 0.538 0.415 0.929 0.524 CB 1.602 44 residues pruned to eliminate duplicates Z: 9 8.935 1.733 0.625 0.471 1.000 0.375 N 1.155 9 residues pruned to eliminate duplicates Z: 44 23.982 2.081 0.350 0.435 0.884 0.535 CA 1.576 44 residues pruned to eliminate duplicates Z: 10 13.739 1.851 0.666 0.650 0.889 0.556 CB 1.453 10 residues pruned to eliminate duplicates Z: 42 28.065 2.106 0.500 0.431 0.927 0.488 CA 1.608 42 residues pruned to eliminate duplicates Z: 46 26.456 2.022 0.488 0.415 0.956 0.467 CA 1.499 51 residues pruned to eliminate duplicates Z: 10 12.342 1.816 0.612 0.721 0.889 0.556 CB 1.294 10 residues pruned to eliminate duplicates Z: 15 12.144 2.126 0.175 0.488 0.929 0.643 CA 1.416 15 residues pruned to eliminate duplicates Z: 43 26.078 2.119 0.416 0.449 0.881 0.595 CA 1.605 43 residues pruned to eliminate duplicates Z: 44 29.052 2.108 0.398 0.477 0.953 0.558 CB 1.614 48 residues pruned to eliminate duplicates Z: 10 15.052 1.988 0.793 0.622 1.000 0.778 CA 1.255 10 residues pruned to eliminate duplicates Z: 46 28.711 2.009 0.626 0.459 0.911 0.600 CA 1.499 46 residues pruned to eliminate duplicates Z: 8 8.774 1.846 0.590 0.363 1.000 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 36 25.827 2.079 0.485 0.428 0.943 0.457 CA 1.615 36 residues pruned to eliminate duplicates Z: 27 21.192 2.149 0.377 0.476 0.885 0.538 CB 1.627 27 residues pruned to eliminate duplicates Z: 43 28.652 2.072 0.499 0.476 0.929 0.571 CA 1.571 43 residues pruned to eliminate duplicates Z: 8 7.119 1.970 0.935 0.303 0.857 0.571 CA 1.025 14 residues pruned to eliminate duplicates Z: 26 20.554 2.179 0.418 0.431 0.880 0.440 CB 1.623 26 residues pruned to eliminate duplicates Z: 43 28.218 2.098 0.419 0.449 0.952 0.595 CA 1.619 44 residues pruned to eliminate duplicates Z: 6 3.850 1.507 0.112 0.456 1.000 0.400 CA 1.075 6 residues pruned to eliminate duplicates Z: 44 24.831 2.066 0.480 0.442 0.814 0.442 CA 1.615 44 residues pruned to eliminate duplicates Z: 25 19.508 2.155 0.350 0.458 0.875 0.500 CB 1.633 25 residues pruned to eliminate duplicates Z: 33 25.327 2.123 0.333 0.514 0.969 0.500 CB 1.610 33 residues pruned to eliminate duplicates Z: 34 21.686 2.026 0.393 0.460 0.909 0.545 CA 1.531 34 residues pruned to eliminate duplicates Z: 43 27.278 2.090 0.403 0.463 0.929 0.524 CB 1.605 43 residues pruned to eliminate duplicates Z: 28 20.400 2.104 0.408 0.487 0.889 0.481 CA 1.512 28 residues pruned to eliminate duplicates Z: 6 4.421 1.989 0.281 0.416 1.000 0.400 CB 0.847 6 residues pruned to eliminate duplicates Z: 42 23.251 2.077 0.340 0.425 0.878 0.512 CB 1.606 42 residues pruned to eliminate duplicates Z: 11 9.498 1.664 0.586 0.739 0.900 0.500 CB 1.021 11 residues pruned to eliminate duplicates Z: 9 4.377 1.640 0.564 0.770 0.625 0.500 CB 0.760 9 residues pruned to eliminate duplicates Z: 19 8.647 1.746 0.597 0.471 0.778 0.389 CB 0.968 19 residues pruned to eliminate duplicates Z: 12 9.592 1.640 0.688 0.712 0.909 0.545 CB 0.948 12 residues pruned to eliminate duplicates Z: 11 6.598 1.664 0.752 0.494 0.800 0.300 CB 0.900 11 residues pruned to eliminate duplicates Z: 19 8.062 1.777 0.529 0.414 0.722 0.500 CB 1.060 19 residues pruned to eliminate duplicates Z: 12 7.551 1.739 0.528 0.402 0.818 0.273 CA 1.161 14 residues pruned to eliminate duplicates Z: 14 8.215 1.612 0.530 0.738 0.769 0.538 CA 0.970 14 residues pruned to eliminate duplicates Z: 13 7.778 1.740 0.534 0.494 0.750 0.250 CA 1.128 13 residues pruned to eliminate duplicates Z: 13 7.004 1.750 0.444 0.496 0.750 0.500 CA 1.071 13 residues pruned to eliminate duplicates Z: 17 6.590 1.689 0.424 0.298 0.750 0.250 CB 1.144 17 residues pruned to eliminate duplicates Z: 13 7.591 1.777 0.405 0.275 0.833 0.417 CA 1.359 13 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 12 D: 43 E: 17 CC for partial structure against native data = 15.15 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.374, Connect. = 0.603 for dens.mod. cycle 1 = 0.300, Contrast = 0.413, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.455, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.441, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.432, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.425, Connect. = 0.664 for dens.mod. cycle 6 = 0.300, Contrast = 0.422, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.420, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.418, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.417, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1944 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 234 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.598 1.825 0.765 0.682 1.000 0.571 CB 1.448 B: 44 28.050 2.086 0.575 0.452 0.930 0.488 CA 1.469 8 residues pruned to eliminate duplicates C: 43 22.865 1.993 0.448 0.474 0.833 0.476 CA 1.507 43 residues pruned to eliminate duplicates D: 13 17.637 1.921 0.644 0.875 0.833 0.667 CA 1.408 E: 43 27.142 2.085 0.532 0.446 0.905 0.548 CA 1.532 44 residues pruned to eliminate duplicates F: 6 5.902 1.670 0.285 0.377 1.000 0.600 CB 1.402 G: 25 9.970 1.878 0.415 0.267 0.792 0.458 CB 1.261 25 residues pruned to eliminate duplicates H: 6 9.559 1.787 0.908 0.571 0.800 0.800 CB 1.462 6 residues pruned to eliminate duplicates I: 31 20.545 1.963 0.597 0.371 0.933 0.600 CB 1.473 31 residues pruned to eliminate duplicates J: 11 2.517 1.634 0.032 0.160 0.600 0.400 N 1.192 K: 13 10.968 1.857 0.562 0.379 0.917 0.417 CA 1.355 13 residues pruned to eliminate duplicates L: 21 12.886 1.911 0.208 0.460 0.900 0.400 CA 1.444 20 residues pruned to eliminate duplicates M: 9 6.013 1.765 0.398 0.217 0.875 0.125 N 1.374 11 residues pruned to eliminate duplicates N: 6 5.748 1.609 0.717 0.469 0.800 0.400 CB 1.200 O: 43 26.827 2.104 0.384 0.450 0.952 0.595 CA 1.571 44 residues pruned to eliminate duplicates P: 9 3.754 1.674 0.111 0.476 0.750 0.500 N 0.975 Q: 9 4.192 1.724 0.214 0.307 0.750 0.625 N 1.169 16 residues pruned to eliminate duplicates R: 35 20.386 2.074 0.313 0.427 0.882 0.529 CA 1.571 35 residues pruned to eliminate duplicates S: 11 10.999 1.854 0.541 0.833 0.900 0.500 CA 1.015 11 residues pruned to eliminate duplicates T: 7 3.475 1.765 0.326 0.361 0.833 0.500 CA 0.845 U: 8 14.509 1.948 0.460 0.732 1.000 0.857 CB 1.565 8 residues pruned to eliminate duplicates V: 13 12.737 1.895 0.678 0.810 0.667 0.667 CA 1.324 13 residues pruned to eliminate duplicates W: 7 4.589 1.767 0.044 0.430 0.833 0.333 O 1.312 X: 13 5.340 1.708 0.277 0.289 0.833 0.500 CB 1.074 13 residues pruned to eliminate duplicates 7 1.465 1.403 0.185 0.248 0.500 0.500 N 0.962 ? Y: 7 2.764 1.503 0.152 0.243 0.833 0.500 CB 1.052 Z: 6 4.309 1.769 0.646 0.278 1.000 0.400 CB 0.850 Z: 6 2.920 1.309 0.617 0.461 0.800 0.600 CB 0.802 Z: 8 5.315 1.450 0.540 0.531 0.857 0.571 N 1.018 Z: 38 24.503 1.995 0.503 0.494 0.892 0.486 CB 1.517 36 residues pruned to eliminate duplicates Z: 10 7.995 1.660 0.333 0.628 0.778 0.667 CA 1.372 Z: 10 10.515 1.814 0.394 0.545 1.000 0.556 CB 1.327 6 residues pruned to eliminate duplicates Z: 7 6.274 1.443 0.680 0.565 1.000 0.333 CA 0.992 Z: 34 21.217 2.086 0.345 0.474 0.909 0.606 CA 1.487 34 residues pruned to eliminate duplicates Z: 28 17.579 2.063 0.351 0.444 0.852 0.556 CA 1.510 28 residues pruned to eliminate duplicates Z: 25 16.637 1.759 0.362 0.509 0.958 0.500 CB 1.465 22 residues pruned to eliminate duplicates Z: 9 10.523 1.719 0.425 0.866 1.000 0.875 CB 1.111 9 residues pruned to eliminate duplicates Z: 10 8.906 1.834 0.298 0.475 1.000 0.556 N 1.279 10 residues pruned to eliminate duplicates Z: 6 2.066 1.431 0.551 0.394 0.600 0.400 CB 0.776 Z: 9 11.554 1.862 0.496 0.600 1.000 0.375 CB 1.333 9 residues pruned to eliminate duplicates Z: 9 3.578 1.656 0.376 0.132 0.750 0.375 CA 1.171 9 residues pruned to eliminate duplicates Z: 7 5.349 1.871 -0.035 0.645 1.000 0.667 CB 1.055 Z: 6 3.259 1.668 0.526 0.444 0.800 0.600 CA 0.758 5 residues pruned to eliminate duplicates Z: 10 7.524 1.926 -0.041 0.727 0.889 0.556 CA 1.245 10 residues pruned to eliminate duplicates Z: 7 8.476 1.884 0.191 0.784 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 10 3.429 1.543 0.116 0.260 0.889 0.333 N 0.981 Z: 7 2.507 1.541 0.173 0.363 0.833 0.500 CB 0.788 Z: 6 3.068 1.231 0.494 0.562 1.000 0.400 CB 0.703 6 1.913 1.156 0.614 0.497 0.600 0.600 CA 0.767 ? Z: 16 15.979 1.953 0.663 0.467 0.933 0.600 CA 1.407 17 residues pruned to eliminate duplicates 6 0.856 1.626 0.346 0.596 0.400 0.000 CB 0.399 ? Z: 6 7.751 1.830 0.854 0.798 0.800 0.400 CB 0.984 6 residues pruned to eliminate duplicates Z: 12 4.590 1.594 0.351 0.299 0.636 0.273 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 5.945 1.750 0.067 0.545 0.875 0.750 CA 1.231 8 residues pruned to eliminate duplicates Z: 8 2.464 1.369 -0.263 0.724 1.000 0.714 C 0.754 Z: 6 3.029 1.518 0.263 0.530 0.800 0.400 N 0.858 6 1.967 1.215 0.491 0.520 1.000 0.400 CB 0.476 ? Z: 11 16.809 2.027 0.551 0.823 1.000 1.000 CB 1.278 12 residues pruned to eliminate duplicates Z: 7 4.049 1.612 0.057 0.508 1.000 0.667 CB 0.963 Z: 8 5.479 1.540 0.234 0.583 0.857 0.429 CB 1.174 5 residues pruned to eliminate duplicates Z: 7 4.573 1.476 0.478 0.647 0.833 0.833 CA 0.895 7 residues pruned to eliminate duplicates Z: 6 2.541 1.201 0.229 0.408 1.000 0.600 O 0.848 7 1.472 1.402 0.179 0.284 0.500 0.500 CB 0.928 ? Z: 6 2.889 1.515 0.218 0.516 0.800 0.600 CA 0.861 8 1.974 1.279 0.253 0.412 0.714 0.286 CB 0.715 ? Z: 6 2.604 1.127 0.884 0.411 0.800 0.600 C 0.753 Using tripeptides from previous cycle as seeds Z: 6 4.438 1.764 0.406 0.247 0.800 0.600 CB 1.340 Z: 7 4.245 1.548 0.246 0.388 1.000 0.333 CA 1.012 6 residues pruned to eliminate duplicates Z: 6 2.415 1.565 0.025 0.269 0.800 0.400 CA 1.094 13 residues pruned to eliminate duplicates Z: 6 3.556 1.674 0.599 0.372 0.800 0.600 N 0.852 Z: 10 8.957 1.766 0.568 0.736 0.778 0.556 CA 1.121 10 residues pruned to eliminate duplicates Z: 7 4.047 2.016 0.433 0.588 0.500 0.333 CA 1.051 7 residues pruned to eliminate duplicates Z: 10 6.034 1.766 0.388 0.492 0.778 0.444 CA 1.064 10 residues pruned to eliminate duplicates Z: 11 17.980 2.087 0.580 0.858 1.000 0.900 CA 1.269 11 residues pruned to eliminate duplicates Z: 11 17.321 2.074 0.380 0.843 1.000 0.800 CA 1.425 11 residues pruned to eliminate duplicates Z: 10 15.709 2.100 0.493 0.775 1.000 0.333 CA 1.310 10 residues pruned to eliminate duplicates Z: 14 14.754 1.686 0.803 0.782 0.846 0.538 CA 1.240 14 residues pruned to eliminate duplicates Z: 11 22.628 2.090 0.721 0.862 1.000 0.700 CA 1.461 11 residues pruned to eliminate duplicates Z: 14 19.991 1.849 0.689 0.748 1.000 0.692 CB 1.422 14 residues pruned to eliminate duplicates Z: 10 17.747 1.927 0.951 0.802 0.889 0.556 CB 1.360 10 residues pruned to eliminate duplicates Z: 12 8.204 1.807 0.849 0.342 0.727 0.455 CB 1.209 12 residues pruned to eliminate duplicates Z: 26 20.664 2.105 0.474 0.451 0.880 0.560 CB 1.591 26 residues pruned to eliminate duplicates Z: 45 25.279 2.072 0.509 0.412 0.864 0.500 CA 1.548 45 residues pruned to eliminate duplicates Z: 43 27.162 2.126 0.417 0.438 0.929 0.571 CA 1.598 43 residues pruned to eliminate duplicates Z: 45 27.115 2.057 0.471 0.442 0.886 0.477 CA 1.618 45 residues pruned to eliminate duplicates Z: 13 16.233 2.040 0.735 0.596 0.833 0.417 CA 1.449 13 residues pruned to eliminate duplicates Z: 14 12.102 1.962 0.476 0.393 0.923 0.308 N 1.405 14 residues pruned to eliminate duplicates Z: 43 28.193 2.101 0.505 0.450 0.952 0.500 CA 1.521 43 residues pruned to eliminate duplicates Z: 43 26.565 2.087 0.453 0.427 0.952 0.500 CA 1.531 43 residues pruned to eliminate duplicates Z: 43 27.726 2.101 0.372 0.458 0.976 0.595 CA 1.586 50 residues pruned to eliminate duplicates Z: 9 12.895 1.948 0.403 0.796 1.000 0.875 CA 1.287 9 residues pruned to eliminate duplicates Z: 25 16.686 1.936 0.557 0.459 0.875 0.417 CA 1.348 25 residues pruned to eliminate duplicates Z: 35 23.106 2.084 0.400 0.438 0.941 0.559 CA 1.539 35 residues pruned to eliminate duplicates Z: 34 22.578 2.094 0.371 0.468 0.970 0.515 CA 1.459 34 residues pruned to eliminate duplicates Z: 33 23.960 2.147 0.434 0.479 0.875 0.594 CA 1.606 33 residues pruned to eliminate duplicates Z: 45 28.175 2.059 0.507 0.447 0.932 0.477 CA 1.551 45 residues pruned to eliminate duplicates Z: 45 27.981 2.050 0.503 0.470 0.909 0.568 CA 1.553 45 residues pruned to eliminate duplicates Z: 6 3.711 1.544 0.222 0.261 1.000 0.800 N 1.156 6 residues pruned to eliminate duplicates Z: 44 27.597 2.104 0.512 0.427 0.907 0.512 CA 1.573 44 residues pruned to eliminate duplicates Z: 22 13.629 1.939 0.461 0.391 0.857 0.619 CA 1.375 22 residues pruned to eliminate duplicates Z: 44 29.050 2.104 0.472 0.449 0.953 0.535 CA 1.582 44 residues pruned to eliminate duplicates Z: 44 23.948 2.083 0.480 0.410 0.860 0.442 CA 1.513 44 residues pruned to eliminate duplicates Z: 21 15.697 2.119 0.386 0.374 0.850 0.450 CB 1.609 21 residues pruned to eliminate duplicates Z: 27 16.542 2.135 0.265 0.405 0.885 0.385 CA 1.500 27 residues pruned to eliminate duplicates Z: 43 27.759 2.110 0.448 0.459 0.952 0.571 CA 1.535 43 residues pruned to eliminate duplicates Z: 29 19.099 2.082 0.496 0.379 0.821 0.429 CA 1.605 29 residues pruned to eliminate duplicates Z: 43 28.963 2.095 0.504 0.463 0.952 0.500 CA 1.547 43 residues pruned to eliminate duplicates Z: 10 2.597 1.217 0.600 0.434 0.778 0.333 CA 0.612 10 residues pruned to eliminate duplicates Z: 43 28.262 2.107 0.523 0.431 0.905 0.548 CA 1.613 43 residues pruned to eliminate duplicates Z: 44 30.458 2.096 0.562 0.451 0.953 0.465 CA 1.564 43 residues pruned to eliminate duplicates Z: 6 4.045 1.815 -0.078 0.380 1.000 0.600 CA 1.229 6 residues pruned to eliminate duplicates Z: 36 27.571 2.055 0.638 0.462 0.914 0.371 CA 1.574 36 residues pruned to eliminate duplicates Z: 43 25.859 2.113 0.542 0.418 0.881 0.500 CA 1.514 43 residues pruned to eliminate duplicates Z: 43 28.871 2.077 0.563 0.420 0.952 0.381 CB 1.567 43 residues pruned to eliminate duplicates Z: 43 28.487 2.099 0.608 0.431 0.905 0.500 CA 1.546 44 residues pruned to eliminate duplicates Z: 7 5.380 1.552 0.308 0.645 0.833 0.000 CB 1.133 Z: 6 5.097 1.718 1.044 0.538 0.600 0.200 CB 1.042 6 residues pruned to eliminate duplicates Z: 9 3.396 1.697 0.455 0.445 0.625 0.125 CB 0.823 5 residues pruned to eliminate duplicates Z: 10 6.208 1.388 0.141 0.846 1.000 0.778 CA 0.971 8 residues pruned to eliminate duplicates Z: 11 7.696 1.660 0.316 0.749 0.900 0.700 CA 0.992 11 residues pruned to eliminate duplicates Z: 9 8.231 1.754 0.344 0.722 0.875 0.625 N 1.154 18 residues pruned to eliminate duplicates Z: 10 4.804 1.577 0.229 0.807 0.889 0.222 CA 0.711 10 residues pruned to eliminate duplicates Z: 13 5.447 1.696 0.332 0.446 0.667 0.333 CA 1.103 8 residues pruned to eliminate duplicates Z: 7 6.284 1.712 0.326 0.750 1.000 0.667 CA 0.904 11 residues pruned to eliminate duplicates Z: 12 7.158 1.730 0.549 0.632 0.727 0.455 CA 0.978 12 residues pruned to eliminate duplicates Z: 12 5.229 1.681 0.356 0.311 0.727 0.545 CA 1.173 7 residues pruned to eliminate duplicates Z: 11 6.058 1.685 0.304 0.582 0.800 0.600 CA 1.007 11 residues pruned to eliminate duplicates Z: 13 7.703 1.782 0.312 0.459 0.917 0.417 CA 1.082 14 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 48 D: 19 E: 6 CC for partial structure against native data = 13.16 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.344, Connect. = 0.603 for dens.mod. cycle 1 = 0.300, Contrast = 0.384, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.429, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.422, Connect. = 0.658 for dens.mod. cycle 4 = 0.300, Contrast = 0.419, Connect. = 0.661 for dens.mod. cycle 5 = 0.300, Contrast = 0.417, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.416, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.415, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.415, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.414, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1937 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 13.092 2.044 0.435 0.298 0.773 0.500 CB 1.543 B: 13 18.873 1.839 0.844 0.846 0.917 0.583 N 1.302 C: 30 20.111 2.011 0.577 0.408 0.897 0.586 CA 1.447 15 residues pruned to eliminate duplicates D: 7 5.311 1.688 0.176 0.549 1.000 0.833 N 1.041 E: 9 9.525 1.807 0.319 0.720 0.875 0.625 CA 1.324 9 residues pruned to eliminate duplicates F: 53 26.485 1.937 0.587 0.427 0.846 0.462 CA 1.523 37 residues pruned to eliminate duplicates G: 13 16.161 1.884 0.544 0.833 0.917 0.750 CA 1.312 13 residues pruned to eliminate duplicates H: 41 29.285 2.083 0.549 0.481 0.950 0.500 CA 1.539 43 residues pruned to eliminate duplicates I: 49 23.323 2.027 0.359 0.390 0.875 0.521 CA 1.568 49 residues pruned to eliminate duplicates J: 6 9.790 1.674 0.659 0.805 1.000 0.800 CA 1.207 6 residues pruned to eliminate duplicates K: 23 16.657 2.024 0.447 0.446 0.909 0.364 CA 1.410 23 residues pruned to eliminate duplicates L: 18 11.852 1.938 0.316 0.334 0.941 0.412 CA 1.435 18 residues pruned to eliminate duplicates M: 10 5.646 1.609 0.431 0.369 0.778 0.556 CB 1.210 7 residues pruned to eliminate duplicates N: 10 5.937 1.665 0.597 0.321 0.778 0.556 CA 1.166 O: 18 17.895 2.004 0.375 0.502 1.000 0.529 CA 1.571 18 residues pruned to eliminate duplicates 6 1.443 1.671 -0.293 0.457 0.600 0.400 CB 0.952 ? P: 9 6.711 1.656 0.603 0.631 0.625 0.500 CB 1.264 9 residues pruned to eliminate duplicates 6 1.927 1.403 0.007 0.306 0.800 0.400 CB 0.946 ? Q: 8 7.381 1.796 0.202 0.683 0.857 0.571 N 1.275 8 residues pruned to eliminate duplicates R: 6 2.618 1.474 -0.351 0.599 1.000 0.800 CA 1.113 S: 23 14.485 1.969 0.421 0.458 0.818 0.545 CB 1.408 23 residues pruned to eliminate duplicates T: 6 2.123 1.304 -0.040 0.633 0.800 0.600 CB 0.837 U: 8 7.524 1.775 0.062 0.804 1.000 0.571 CB 1.157 8 residues pruned to eliminate duplicates V: 13 11.679 1.885 0.464 0.798 0.833 0.750 CA 1.129 13 residues pruned to eliminate duplicates W: 49 23.446 1.942 0.419 0.433 0.917 0.396 CA 1.436 52 residues pruned to eliminate duplicates X: 9 6.994 1.810 0.233 0.718 0.750 0.625 CB 1.213 Y: 11 3.866 1.517 0.224 0.283 0.900 0.300 N 0.935 Z: 35 24.495 1.974 0.533 0.437 0.912 0.588 CB 1.623 35 residues pruned to eliminate duplicates Z: 6 3.456 1.351 0.135 0.575 0.800 0.600 N 1.172 6 residues pruned to eliminate duplicates Z: 23 13.055 1.916 0.399 0.366 0.909 0.500 CA 1.320 23 residues pruned to eliminate duplicates Z: 33 17.314 1.938 0.344 0.394 0.844 0.500 CA 1.558 33 residues pruned to eliminate duplicates Z: 6 4.336 1.732 -0.204 0.816 1.000 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 39 22.420 2.081 0.383 0.397 0.868 0.500 CA 1.622 39 residues pruned to eliminate duplicates Z: 31 23.266 2.024 0.599 0.436 0.900 0.433 CA 1.559 35 residues pruned to eliminate duplicates Z: 20 14.025 2.096 0.288 0.391 0.842 0.368 CA 1.589 20 residues pruned to eliminate duplicates Z: 6 12.382 2.009 0.799 0.750 0.800 0.600 CA 1.532 6 residues pruned to eliminate duplicates 6 1.492 1.030 0.957 0.312 0.600 0.400 N 0.680 ? 7 1.078 1.303 0.036 0.397 0.667 0.500 CB 0.545 ? Z: 8 5.619 1.942 -0.057 0.556 0.857 0.429 CB 1.282 Z: 12 21.593 1.963 0.840 0.856 0.909 0.727 CB 1.462 12 residues pruned to eliminate duplicates Z: 9 4.152 1.455 0.475 0.254 0.750 0.375 CA 1.209 Z: 7 4.247 1.636 -0.142 0.708 1.000 1.000 CB 1.023 7 residues pruned to eliminate duplicates Z: 43 29.116 2.090 0.439 0.498 0.929 0.524 CB 1.611 43 residues pruned to eliminate duplicates Z: 7 2.049 1.370 0.369 0.299 0.667 0.500 CB 0.838 Z: 29 16.981 1.799 0.579 0.413 0.893 0.464 CA 1.387 29 residues pruned to eliminate duplicates Z: 8 10.116 1.798 0.597 0.608 1.000 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 15 16.526 2.059 0.529 0.485 0.929 0.714 CA 1.535 22 residues pruned to eliminate duplicates Z: 7 3.214 1.370 0.325 0.480 1.000 0.500 CB 0.738 Z: 44 28.349 2.040 0.436 0.475 0.953 0.535 CA 1.587 43 residues pruned to eliminate duplicates Z: 11 8.609 1.880 0.347 0.398 0.900 0.600 N 1.330 12 residues pruned to eliminate duplicates Z: 49 28.539 1.985 0.555 0.444 0.958 0.479 CA 1.476 49 residues pruned to eliminate duplicates Z: 7 4.032 1.523 -0.095 0.636 1.000 0.833 CB 1.051 6 residues pruned to eliminate duplicates Z: 30 18.032 1.960 0.352 0.468 0.862 0.552 CB 1.514 30 residues pruned to eliminate duplicates 6 1.638 1.246 0.237 0.326 0.800 0.400 N 0.719 ? Z: 6 2.240 1.279 0.733 0.324 0.600 0.600 CA 0.914 Z: 11 11.310 1.891 0.356 0.869 0.900 0.800 CB 1.132 11 residues pruned to eliminate duplicates Z: 7 3.309 1.507 0.414 0.357 0.833 0.500 N 0.888 6 1.928 1.237 1.067 0.284 0.600 0.400 CB 0.717 ? Z: 6 4.614 1.352 0.476 0.549 1.000 0.800 CB 0.985 Z: 10 3.296 1.615 -0.096 0.399 0.778 0.222 CB 1.076 10 residues pruned to eliminate duplicates 7 1.913 1.482 0.357 0.126 0.667 0.167 CB 0.931 ? Z: 18 5.383 1.358 0.403 0.375 0.824 0.471 CB 0.951 6 1.919 1.134 -0.021 0.472 1.000 0.400 CB 0.795 ? Z: 9 2.974 1.453 0.330 0.221 0.750 0.500 CB 1.006 Using tripeptides from previous cycle as seeds Z: 6 5.739 1.892 0.116 0.604 0.800 0.400 CB 1.376 6 residues pruned to eliminate duplicates Z: 6 5.025 2.066 -0.010 0.608 0.800 0.400 CB 1.240 7 residues pruned to eliminate duplicates Z: 12 14.605 1.994 0.253 0.874 1.000 0.636 CB 1.282 12 residues pruned to eliminate duplicates Z: 10 14.920 1.861 0.465 0.811 1.000 0.667 CA 1.392 9 residues pruned to eliminate duplicates Z: 13 19.839 1.877 0.810 0.813 1.000 0.333 CB 1.284 13 residues pruned to eliminate duplicates Z: 8 14.532 1.996 0.651 0.851 0.857 0.571 CB 1.439 8 residues pruned to eliminate duplicates Z: 13 15.318 1.899 0.557 0.758 0.833 0.667 CB 1.426 13 residues pruned to eliminate duplicates Z: 12 19.726 1.955 0.779 0.869 0.909 0.818 CB 1.375 12 residues pruned to eliminate duplicates Z: 13 13.407 1.828 0.728 0.796 0.750 0.750 N 1.260 13 residues pruned to eliminate duplicates Z: 12 19.152 1.964 0.674 0.876 0.909 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 7 2.759 1.553 0.409 0.294 0.667 0.500 CA 0.973 6 residues pruned to eliminate duplicates Z: 8 14.758 2.034 0.933 0.487 1.000 0.571 N 1.437 8 residues pruned to eliminate duplicates Z: 8 9.131 1.755 0.873 0.366 0.857 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 43 28.868 2.113 0.450 0.445 0.976 0.476 CA 1.575 43 residues pruned to eliminate duplicates Z: 6 5.477 1.608 0.893 0.539 1.000 0.400 CA 0.775 6 residues pruned to eliminate duplicates Z: 49 27.624 2.011 0.505 0.430 0.917 0.375 CA 1.546 49 residues pruned to eliminate duplicates Z: 45 26.571 2.033 0.444 0.427 0.932 0.477 CA 1.580 45 residues pruned to eliminate duplicates Z: 26 15.241 2.042 0.497 0.407 0.800 0.440 CA 1.373 26 residues pruned to eliminate duplicates Z: 43 26.266 2.114 0.417 0.404 0.929 0.500 CB 1.612 43 residues pruned to eliminate duplicates Z: 44 28.511 2.090 0.494 0.422 0.930 0.512 CB 1.623 44 residues pruned to eliminate duplicates Z: 20 15.466 2.041 0.575 0.448 0.895 0.421 CA 1.302 20 residues pruned to eliminate duplicates Z: 49 28.930 2.015 0.579 0.417 0.917 0.542 CA 1.561 49 residues pruned to eliminate duplicates Z: 45 26.475 2.081 0.383 0.423 0.955 0.477 CA 1.575 45 residues pruned to eliminate duplicates Z: 42 24.322 1.998 0.351 0.481 0.927 0.390 CA 1.547 38 residues pruned to eliminate duplicates Z: 10 8.196 1.683 0.781 0.472 0.889 0.667 CA 1.056 10 residues pruned to eliminate duplicates Z: 48 25.264 1.944 0.483 0.453 0.851 0.362 CB 1.577 48 residues pruned to eliminate duplicates Z: 36 22.972 2.059 0.552 0.420 0.857 0.400 CA 1.541 36 residues pruned to eliminate duplicates Z: 22 16.673 2.134 0.335 0.363 0.905 0.429 CA 1.635 22 residues pruned to eliminate duplicates Z: 45 26.841 2.065 0.449 0.439 0.909 0.545 CA 1.585 45 residues pruned to eliminate duplicates Z: 49 28.215 2.052 0.507 0.425 0.896 0.438 CA 1.589 49 residues pruned to eliminate duplicates Z: 21 14.320 2.134 0.330 0.347 0.850 0.450 CA 1.567 21 residues pruned to eliminate duplicates Z: 22 18.298 2.128 0.370 0.376 0.952 0.524 CA 1.642 22 residues pruned to eliminate duplicates Z: 36 24.093 2.042 0.406 0.443 0.971 0.571 CA 1.548 36 residues pruned to eliminate duplicates Z: 36 20.121 1.987 0.442 0.383 0.829 0.429 CB 1.622 36 residues pruned to eliminate duplicates Z: 49 28.828 2.038 0.497 0.435 0.917 0.500 CA 1.591 49 residues pruned to eliminate duplicates Z: 9 6.714 1.863 0.473 0.354 0.875 0.375 CA 1.158 9 residues pruned to eliminate duplicates Z: 41 24.904 1.991 0.548 0.424 0.875 0.425 CB 1.581 41 residues pruned to eliminate duplicates Z: 43 27.561 2.107 0.513 0.450 0.905 0.476 CA 1.552 43 residues pruned to eliminate duplicates Z: 49 28.507 2.028 0.551 0.453 0.875 0.458 CA 1.569 49 residues pruned to eliminate duplicates Z: 44 27.413 2.054 0.583 0.439 0.930 0.442 CA 1.472 44 residues pruned to eliminate duplicates Z: 40 24.733 2.034 0.501 0.388 0.923 0.436 CA 1.582 40 residues pruned to eliminate duplicates Z: 44 24.460 2.023 0.452 0.425 0.860 0.465 CA 1.596 44 residues pruned to eliminate duplicates Z: 41 23.069 1.937 0.534 0.434 0.875 0.350 CB 1.502 40 residues pruned to eliminate duplicates Z: 6 4.114 1.754 0.903 0.102 0.800 0.400 CA 1.144 6 residues pruned to eliminate duplicates Z: 33 23.263 2.064 0.471 0.451 0.938 0.438 CA 1.519 35 residues pruned to eliminate duplicates Z: 7 5.185 1.631 0.696 0.401 0.833 0.333 CA 1.019 7 residues pruned to eliminate duplicates Z: 47 25.362 2.006 0.438 0.437 0.935 0.457 CA 1.480 47 residues pruned to eliminate duplicates Z: 43 31.184 2.126 0.566 0.447 0.952 0.429 CA 1.602 43 residues pruned to eliminate duplicates Z: 50 25.115 2.005 0.460 0.457 0.857 0.408 CA 1.494 50 residues pruned to eliminate duplicates Z: 35 24.998 2.026 0.567 0.423 0.912 0.559 CA 1.604 35 residues pruned to eliminate duplicates Z: 49 27.518 2.017 0.545 0.424 0.875 0.417 CB 1.577 49 residues pruned to eliminate duplicates Z: 50 23.687 1.989 0.399 0.430 0.878 0.367 CB 1.490 50 residues pruned to eliminate duplicates Z: 50 24.944 1.974 0.508 0.441 0.898 0.490 CA 1.417 50 residues pruned to eliminate duplicates Z: 34 23.079 2.034 0.469 0.397 0.939 0.485 CB 1.596 34 residues pruned to eliminate duplicates Z: 40 24.955 2.017 0.542 0.424 0.897 0.436 CA 1.550 40 residues pruned to eliminate duplicates Z: 6 4.695 1.673 0.114 0.621 1.000 0.000 CA 1.005 14 residues pruned to eliminate duplicates Z: 6 3.789 1.688 0.129 0.557 0.800 0.000 CA 1.051 6 residues pruned to eliminate duplicates Z: 13 8.179 1.717 0.655 0.623 0.917 0.333 CB 0.807 8 residues pruned to eliminate duplicates Z: 12 8.320 1.728 0.510 0.728 0.909 0.364 CB 0.862 29 residues pruned to eliminate duplicates Z: 12 11.989 1.755 0.772 0.807 0.818 0.636 CB 1.087 13 residues pruned to eliminate duplicates Z: 13 7.931 1.742 0.329 0.715 0.750 0.500 CA 1.085 13 residues pruned to eliminate duplicates Z: 15 7.063 1.680 -0.002 0.555 0.857 0.357 CA 1.246 15 residues pruned to eliminate duplicates Z: 18 6.482 1.740 0.342 0.388 0.706 0.412 CB 1.074 27 residues pruned to eliminate duplicates Z: 11 5.051 1.611 0.503 0.356 0.700 0.600 CA 1.101 5 residues pruned to eliminate duplicates Z: 9 4.941 1.632 0.812 0.681 0.750 0.625 CA 0.667 9 residues pruned to eliminate duplicates Z: 9 6.403 1.863 0.817 0.368 0.750 0.625 CA 1.027 9 residues pruned to eliminate duplicates Z: 12 6.519 1.799 0.261 0.485 0.818 0.545 CA 1.075 12 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 13 B: 11 C: 48 D: 19 CC for partial structure against native data = 12.92 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.352, Connect. = 0.604 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.440, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.429, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.425, Connect. = 0.663 for dens.mod. cycle 5 = 0.300, Contrast = 0.421, Connect. = 0.666 for dens.mod. cycle 6 = 0.300, Contrast = 0.419, Connect. = 0.669 for dens.mod. cycle 7 = 0.300, Contrast = 0.418, Connect. = 0.671 for dens.mod. cycle 8 = 0.300, Contrast = 0.417, Connect. = 0.672 for dens.mod. cycle 9 = 0.300, Contrast = 0.416, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1893 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 23.589 2.094 0.554 0.438 0.906 0.469 CA 1.507 B: 13 17.800 1.938 0.451 0.773 1.000 0.667 CB 1.435 C: 13 12.438 1.862 0.516 0.830 0.750 0.667 CB 1.276 13 residues pruned to eliminate duplicates D: 45 25.573 1.998 0.432 0.456 0.909 0.568 CA 1.551 33 residues pruned to eliminate duplicates E: 6 6.532 1.802 0.622 0.803 0.800 0.600 CB 0.959 6 residues pruned to eliminate duplicates F: 28 22.759 2.072 0.612 0.487 0.926 0.556 CA 1.434 28 residues pruned to eliminate duplicates G: 17 14.355 1.904 0.710 0.491 0.875 0.438 CA 1.271 17 residues pruned to eliminate duplicates H: 12 13.622 1.847 0.374 0.765 0.909 0.545 N 1.407 12 residues pruned to eliminate duplicates I: 25 21.051 1.958 0.418 0.531 0.958 0.458 N 1.567 22 residues pruned to eliminate duplicates J: 8 12.233 1.819 0.623 0.793 1.000 0.714 CA 1.212 8 residues pruned to eliminate duplicates K: 10 5.484 1.608 0.133 0.643 1.000 0.667 CB 0.878 L: 11 7.976 1.651 0.586 0.651 0.800 0.700 CB 1.046 11 residues pruned to eliminate duplicates M: 7 7.080 1.555 0.699 0.663 1.000 0.667 CA 0.940 7 residues pruned to eliminate duplicates N: 7 7.182 1.799 0.167 0.601 1.000 1.000 O 1.268 10 residues pruned to eliminate duplicates O: 7 2.936 1.708 -0.070 0.250 0.833 0.333 CB 1.208 P: 6 2.797 1.610 0.294 0.386 0.600 0.600 CB 1.129 6 residues pruned to eliminate duplicates Q: 6 4.117 1.563 -0.115 0.635 1.000 0.800 CA 1.173 R: 40 24.115 2.070 0.473 0.401 0.897 0.590 CA 1.566 40 residues pruned to eliminate duplicates S: 7 7.092 1.867 0.675 0.404 0.833 0.500 CA 1.229 T: 12 3.511 1.610 0.125 0.223 0.818 0.273 CB 0.988 U: 12 9.499 1.773 0.171 0.745 0.909 0.727 CB 1.219 12 residues pruned to eliminate duplicates V: 47 26.084 1.965 0.420 0.427 0.935 0.522 CB 1.590 44 residues pruned to eliminate duplicates W: 7 2.251 1.585 -0.017 0.535 0.833 0.500 CB 0.684 X: 52 24.850 1.950 0.420 0.471 0.902 0.471 CA 1.435 52 residues pruned to eliminate duplicates Y: 23 19.134 2.083 0.510 0.460 0.909 0.455 CA 1.487 23 residues pruned to eliminate duplicates Z: 51 28.202 1.953 0.485 0.469 0.940 0.440 CA 1.508 53 residues pruned to eliminate duplicates Z: 6 6.758 1.607 0.689 0.696 0.800 0.400 N 1.165 6 residues pruned to eliminate duplicates Z: 7 11.362 1.940 0.612 0.891 0.833 0.667 CA 1.279 7 residues pruned to eliminate duplicates Z: 13 9.124 1.874 0.126 0.760 0.750 0.583 CB 1.321 13 residues pruned to eliminate duplicates Z: 6 3.590 1.464 0.729 0.281 0.800 0.600 CA 1.016 Z: 6 4.296 1.334 0.216 0.688 1.000 0.600 CA 0.997 Z: 7 3.057 1.354 0.297 0.542 0.833 0.500 CB 0.818 Z: 9 3.344 1.393 0.424 0.407 0.875 0.750 CB 0.751 Z: 9 8.430 1.876 0.170 0.661 0.875 0.625 CA 1.337 9 residues pruned to eliminate duplicates Z: 6 3.822 1.515 0.592 0.292 0.800 0.600 N 1.118 Z: 14 11.940 1.783 0.681 0.422 0.923 0.385 CA 1.298 14 residues pruned to eliminate duplicates Z: 9 2.203 1.421 0.179 0.374 0.875 0.375 CB 0.608 7 residues pruned to eliminate duplicates Z: 29 15.821 1.870 0.500 0.427 0.893 0.464 CB 1.288 29 residues pruned to eliminate duplicates Z: 16 8.280 1.542 0.331 0.421 0.867 0.533 CA 1.305 16 residues pruned to eliminate duplicates Z: 9 4.069 1.495 0.417 0.424 0.875 0.625 CB 0.840 Z: 12 2.983 1.385 0.281 0.310 0.727 0.455 CB 0.861 6 1.811 1.301 0.048 0.490 0.800 0.600 C 0.750 ? 6 1.836 1.251 0.619 0.347 0.600 0.200 O 0.798 ? Z: 6 7.947 1.441 0.850 0.752 1.000 0.800 C 1.064 6 residues pruned to eliminate duplicates Z: 35 23.511 2.002 0.482 0.464 0.941 0.588 CB 1.498 35 residues pruned to eliminate duplicates Z: 6 3.374 1.358 0.251 0.660 0.800 0.800 CB 0.957 Z: 25 17.915 1.912 0.708 0.392 0.833 0.417 CA 1.506 25 residues pruned to eliminate duplicates Z: 6 5.912 1.488 0.491 0.701 1.000 0.400 CA 0.993 6 residues pruned to eliminate duplicates Z: 35 18.629 1.871 0.423 0.414 0.882 0.382 N 1.488 35 residues pruned to eliminate duplicates Z: 15 3.203 1.386 0.196 0.285 0.714 0.429 CB 0.922 Z: 6 4.945 1.679 0.197 0.399 1.000 0.600 CB 1.225 Z: 12 4.966 1.561 0.222 0.455 0.727 0.364 CB 1.130 Z: 6 4.128 1.149 0.808 0.716 0.800 0.800 CA 0.913 Z: 11 4.176 1.510 0.271 0.212 0.800 0.300 CB 1.208 10 residues pruned to eliminate duplicates Z: 7 2.626 1.430 0.462 0.267 0.667 0.500 CB 1.002 Z: 7 3.637 1.055 0.468 0.676 1.000 1.000 N 0.815 Z: 14 8.840 1.549 0.531 0.407 0.923 0.308 CB 1.234 6 residues pruned to eliminate duplicates 6 0.798 0.832 0.290 0.295 1.000 0.800 C 0.418 ? Z: 14 5.516 1.580 0.279 0.316 0.846 0.385 CB 1.097 10 residues pruned to eliminate duplicates Z: 6 3.481 1.574 0.045 0.560 0.800 0.800 CB 1.115 6 residues pruned to eliminate duplicates Z: 11 3.947 1.345 0.654 0.295 0.800 0.300 CB 0.883 Z: 9 8.999 1.594 0.726 0.801 1.000 0.750 CA 0.889 9 residues pruned to eliminate duplicates Z: 7 2.635 1.341 0.846 0.451 0.500 0.333 N 0.914 Z: 7 11.996 1.796 0.693 0.791 1.000 0.167 CA 1.248 7 residues pruned to eliminate duplicates Z: 9 4.569 1.604 0.233 0.237 0.875 0.375 CB 1.266 9 residues pruned to eliminate duplicates Z: 6 2.675 1.354 0.816 0.462 0.800 0.200 CB 0.632 Z: 6 2.408 1.368 0.398 0.406 0.800 0.800 CB 0.777 Using tripeptides from previous cycle as seeds Z: 8 9.772 1.839 0.272 0.730 1.000 0.286 CB 1.284 8 residues pruned to eliminate duplicates Z: 11 4.982 1.645 0.354 0.488 0.800 0.200 CB 0.895 7 residues pruned to eliminate duplicates Z: 6 6.956 1.907 0.343 0.700 0.800 0.400 CA 1.265 6 residues pruned to eliminate duplicates Z: 11 16.039 1.959 0.529 0.832 1.000 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 13 17.492 1.904 0.486 0.862 1.000 0.667 N 1.310 17 residues pruned to eliminate duplicates Z: 8 13.410 1.895 0.745 0.839 1.000 0.571 N 1.144 8 residues pruned to eliminate duplicates Z: 12 14.843 1.870 0.784 0.762 0.818 0.455 CA 1.300 13 residues pruned to eliminate duplicates Z: 6 10.442 1.899 0.701 0.802 1.000 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 13 17.909 1.913 0.742 0.853 0.833 0.667 N 1.376 13 residues pruned to eliminate duplicates Z: 14 13.506 1.783 0.627 0.734 0.846 0.615 CA 1.238 14 residues pruned to eliminate duplicates Z: 10 9.342 1.894 0.686 0.371 0.889 0.444 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 6.357 1.512 0.741 0.418 1.000 0.800 CB 1.177 Z: 7 2.218 1.359 0.448 0.312 1.000 0.333 CB 0.567 7 residues pruned to eliminate duplicates Z: 8 9.177 1.992 0.592 0.452 0.857 0.429 CA 1.340 16 residues pruned to eliminate duplicates Z: 9 9.504 1.954 0.606 0.506 0.750 0.625 CA 1.418 9 residues pruned to eliminate duplicates Z: 7 6.192 1.708 0.758 0.393 0.833 0.500 CA 1.131 7 residues pruned to eliminate duplicates Z: 23 18.202 2.079 0.534 0.458 0.909 0.591 CA 1.397 24 residues pruned to eliminate duplicates Z: 6 7.285 1.741 0.911 0.527 1.000 0.200 CA 0.954 6 residues pruned to eliminate duplicates Z: 49 24.744 1.994 0.496 0.404 0.854 0.354 CA 1.550 48 residues pruned to eliminate duplicates Z: 8 10.407 1.776 0.657 0.528 1.000 0.429 CA 1.300 8 residues pruned to eliminate duplicates Z: 45 26.287 2.031 0.445 0.431 0.932 0.455 CA 1.557 45 residues pruned to eliminate duplicates Z: 37 23.427 2.042 0.472 0.454 0.889 0.472 CA 1.532 37 residues pruned to eliminate duplicates Z: 49 29.463 2.020 0.507 0.466 0.938 0.562 CA 1.542 50 residues pruned to eliminate duplicates Z: 11 10.437 1.765 0.597 0.733 0.800 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 50 26.163 2.028 0.433 0.440 0.898 0.469 CA 1.523 50 residues pruned to eliminate duplicates Z: 35 24.432 2.108 0.497 0.459 0.912 0.500 CA 1.519 35 residues pruned to eliminate duplicates Z: 23 19.891 2.111 0.552 0.471 0.864 0.636 CA 1.545 23 residues pruned to eliminate duplicates Z: 36 23.540 2.075 0.514 0.458 0.886 0.429 CA 1.493 35 residues pruned to eliminate duplicates Z: 11 9.180 1.914 0.684 0.530 0.800 0.400 CA 1.093 11 residues pruned to eliminate duplicates Z: 26 14.325 1.924 0.484 0.363 0.800 0.400 CA 1.454 26 residues pruned to eliminate duplicates Z: 28 19.970 2.068 0.344 0.426 0.889 0.444 CA 1.681 28 residues pruned to eliminate duplicates Z: 38 23.340 2.039 0.543 0.455 0.892 0.459 CB 1.431 38 residues pruned to eliminate duplicates Z: 35 25.742 2.094 0.522 0.459 0.912 0.500 CA 1.583 35 residues pruned to eliminate duplicates Z: 45 28.723 2.027 0.489 0.515 0.909 0.477 CA 1.555 45 residues pruned to eliminate duplicates Z: 49 29.995 2.039 0.458 0.467 0.938 0.521 CA 1.606 49 residues pruned to eliminate duplicates Z: 49 27.525 2.029 0.426 0.465 0.875 0.521 CA 1.627 49 residues pruned to eliminate duplicates Z: 37 24.074 2.045 0.503 0.454 0.944 0.500 CA 1.448 37 residues pruned to eliminate duplicates Z: 35 22.475 2.029 0.476 0.432 0.912 0.471 CA 1.516 35 residues pruned to eliminate duplicates Z: 47 24.029 1.960 0.569 0.325 0.913 0.457 N 1.529 47 residues pruned to eliminate duplicates Z: 44 28.211 2.072 0.623 0.438 0.860 0.442 CA 1.585 44 residues pruned to eliminate duplicates Z: 35 25.730 2.105 0.621 0.476 0.912 0.529 CA 1.453 35 residues pruned to eliminate duplicates Z: 20 19.027 2.159 0.495 0.388 0.895 0.316 CA 1.702 20 residues pruned to eliminate duplicates Z: 46 29.497 2.058 0.478 0.460 0.933 0.489 CA 1.614 47 residues pruned to eliminate duplicates Z: 6 5.300 1.644 0.285 0.450 1.000 0.800 C 1.181 6 residues pruned to eliminate duplicates Z: 46 26.268 2.045 0.436 0.438 0.911 0.444 CA 1.561 46 residues pruned to eliminate duplicates Z: 28 24.932 2.056 0.533 0.422 0.963 0.370 CA 1.715 28 residues pruned to eliminate duplicates Z: 50 29.965 2.026 0.659 0.416 0.898 0.327 CA 1.549 50 residues pruned to eliminate duplicates Z: 49 28.501 2.005 0.573 0.431 0.896 0.458 CA 1.563 49 residues pruned to eliminate duplicates Z: 46 29.488 2.056 0.526 0.443 0.911 0.444 CB 1.630 46 residues pruned to eliminate duplicates Z: 48 30.768 2.075 0.577 0.435 0.894 0.447 CA 1.641 48 residues pruned to eliminate duplicates Z: 45 26.969 2.045 0.500 0.428 0.909 0.455 CA 1.570 45 residues pruned to eliminate duplicates Z: 29 20.455 2.134 0.526 0.393 0.821 0.393 CA 1.619 29 residues pruned to eliminate duplicates Z: 41 24.221 1.974 0.470 0.447 0.900 0.450 CA 1.548 41 residues pruned to eliminate duplicates Z: 49 28.771 2.045 0.572 0.410 0.896 0.396 CA 1.584 49 residues pruned to eliminate duplicates Z: 9 6.016 1.484 0.554 0.505 0.750 0.500 O 1.224 9 residues pruned to eliminate duplicates Z: 9 5.451 1.575 0.266 0.357 0.875 0.250 N 1.288 9 residues pruned to eliminate duplicates Z: 35 22.847 1.971 0.506 0.411 0.941 0.412 CB 1.539 35 residues pruned to eliminate duplicates Z: 49 28.014 2.047 0.494 0.427 0.875 0.583 CA 1.630 49 residues pruned to eliminate duplicates Z: 8 3.451 1.531 0.246 0.357 0.857 0.429 CB 0.931 Z: 12 10.182 1.778 0.565 0.708 0.727 0.273 CB 1.256 8 residues pruned to eliminate duplicates Z: 13 12.158 1.696 0.811 0.714 0.833 0.333 CA 1.129 12 residues pruned to eliminate duplicates Z: 13 10.203 1.755 0.400 0.738 0.833 0.583 CA 1.161 13 residues pruned to eliminate duplicates Z: 14 6.790 1.533 0.643 0.455 0.769 0.385 CB 1.018 8 residues pruned to eliminate duplicates Z: 7 9.212 1.796 0.870 0.841 0.833 0.667 N 1.002 7 residues pruned to eliminate duplicates Z: 9 5.427 1.902 0.238 0.630 0.625 0.375 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 3.933 1.798 0.178 0.737 0.667 0.333 N 0.919 7 residues pruned to eliminate duplicates Z: 14 5.857 1.633 0.529 0.449 0.769 0.538 CB 0.891 14 residues pruned to eliminate duplicates Z: 19 7.043 1.680 0.556 0.389 0.833 0.556 CA 0.857 16 residues pruned to eliminate duplicates Z: 9 5.600 1.801 0.746 0.604 0.625 0.375 CA 0.913 9 residues pruned to eliminate duplicates Z: 15 8.028 1.764 0.289 0.557 0.857 0.500 CB 1.041 18 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 8 D: 48 E: 19 CC for partial structure against native data = 13.54 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.356, Connect. = 0.608 for dens.mod. cycle 1 = 0.300, Contrast = 0.400, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.441, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.430, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.426, Connect. = 0.665 for dens.mod. cycle 5 = 0.300, Contrast = 0.421, Connect. = 0.667 for dens.mod. cycle 6 = 0.300, Contrast = 0.420, Connect. = 0.670 for dens.mod. cycle 7 = 0.300, Contrast = 0.418, Connect. = 0.672 for dens.mod. cycle 8 = 0.300, Contrast = 0.417, Connect. = 0.674 for dens.mod. cycle 9 = 0.300, Contrast = 0.416, Connect. = 0.674 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1901 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 48 24.939 2.026 0.439 0.439 0.872 0.447 CA 1.524 B: 6 6.699 1.449 0.787 0.830 1.000 0.400 CA 0.870 6 residues pruned to eliminate duplicates C: 13 15.711 1.843 0.396 0.783 1.000 0.750 N 1.374 D: 46 23.805 2.031 0.443 0.388 0.911 0.444 CA 1.498 46 residues pruned to eliminate duplicates E: 13 13.734 1.854 0.499 0.866 0.833 0.750 N 1.254 12 residues pruned to eliminate duplicates F: 16 9.693 1.941 0.453 0.323 0.800 0.267 CB 1.347 16 residues pruned to eliminate duplicates G: 6 6.870 1.737 0.324 0.864 1.000 0.800 CB 0.980 6 residues pruned to eliminate duplicates H: 13 14.318 1.814 0.620 0.825 0.833 0.583 CB 1.274 14 residues pruned to eliminate duplicates I: 19 14.645 1.905 0.555 0.470 0.889 0.333 CA 1.352 19 residues pruned to eliminate duplicates J: 7 4.381 1.850 0.176 0.343 1.000 0.667 CB 0.975 K: 6 5.081 1.648 0.308 0.637 0.800 0.800 CB 1.159 6 residues pruned to eliminate duplicates L: 8 10.702 1.787 0.712 0.660 0.857 0.571 CA 1.329 8 residues pruned to eliminate duplicates M: 6 3.415 1.608 0.372 0.402 0.600 0.400 CB 1.280 N: 46 21.685 1.932 0.389 0.407 0.889 0.311 CA 1.495 46 residues pruned to eliminate duplicates O: 7 7.984 1.731 0.634 0.318 1.000 0.500 CA 1.410 P: 51 24.986 1.970 0.457 0.399 0.900 0.400 CA 1.521 55 residues pruned to eliminate duplicates Q: 7 5.062 1.472 0.394 0.388 1.000 0.667 CA 1.135 R: 8 6.330 1.525 0.690 0.675 0.857 0.571 CA 0.922 8 residues pruned to eliminate duplicates S: 7 3.877 1.560 -0.078 0.666 1.000 0.667 N 0.944 T: 50 26.438 1.944 0.527 0.468 0.857 0.490 CA 1.535 51 residues pruned to eliminate duplicates U: 11 3.563 1.515 0.223 0.251 0.800 0.500 CA 1.013 V: 51 25.322 1.952 0.445 0.428 0.920 0.460 CA 1.489 51 residues pruned to eliminate duplicates W: 27 15.767 1.960 0.456 0.414 0.885 0.500 CB 1.341 27 residues pruned to eliminate duplicates X: 7 7.351 1.828 0.463 0.432 1.000 0.500 CB 1.204 4 residues pruned to eliminate duplicates Y: 30 19.434 1.923 0.322 0.445 0.931 0.448 N 1.614 30 residues pruned to eliminate duplicates Z: 34 17.004 1.920 0.262 0.415 0.909 0.455 CA 1.469 34 residues pruned to eliminate duplicates Z: 11 9.289 1.664 0.326 0.867 0.900 0.600 CB 1.082 Z: 11 4.011 1.509 0.122 0.353 0.900 0.500 CB 0.976 11 residues pruned to eliminate duplicates Z: 16 8.524 1.633 0.328 0.510 0.800 0.533 N 1.257 16 residues pruned to eliminate duplicates Z: 6 2.917 1.481 0.284 0.286 1.000 0.600 CB 0.872 Z: 7 4.127 1.561 0.963 0.490 0.667 0.667 CB 0.833 Z: 9 2.284 1.592 -0.073 0.343 0.875 0.625 CB 0.742 8 1.971 1.454 0.081 0.214 0.857 0.286 CB 0.775 ? Z: 6 10.243 1.895 0.580 0.873 1.000 0.800 CA 1.114 6 residues pruned to eliminate duplicates Z: 45 25.846 2.034 0.483 0.434 0.886 0.455 CA 1.560 45 residues pruned to eliminate duplicates Z: 9 3.958 1.229 0.566 0.446 0.875 0.375 CB 0.879 Z: 7 3.521 1.452 0.441 0.313 0.833 0.500 CB 1.013 7 residues pruned to eliminate duplicates Z: 9 6.108 1.414 0.750 0.487 0.875 0.625 CB 1.011 9 residues pruned to eliminate duplicates Z: 7 2.368 1.358 0.117 0.431 0.833 0.333 N 0.821 Z: 12 10.124 1.784 0.181 0.741 1.000 0.636 CB 1.167 12 residues pruned to eliminate duplicates Z: 14 2.644 1.389 0.463 0.126 0.692 0.462 CB 0.834 14 residues pruned to eliminate duplicates Z: 8 8.300 1.548 0.588 0.768 0.857 0.714 CB 1.174 8 residues pruned to eliminate duplicates 6 1.489 1.709 0.103 0.157 0.400 0.400 C 1.346 ? 9 1.999 1.233 0.599 0.441 0.625 0.375 CB 0.609 ? Z: 9 3.225 1.415 0.709 0.196 0.875 0.500 CB 0.774 6 0.650 1.360 0.397 0.290 0.600 0.400 CB 0.323 ? Z: 7 5.848 1.649 0.848 0.525 0.833 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 21 15.557 1.969 0.371 0.453 0.900 0.500 CA 1.502 22 residues pruned to eliminate duplicates Z: 9 4.041 1.354 0.556 0.655 1.000 0.750 CB 0.587 5 residues pruned to eliminate duplicates Z: 8 2.831 1.405 0.220 0.380 0.857 0.429 CA 0.828 6 0.753 0.942 0.508 0.294 0.600 0.600 CB 0.497 ? Z: 6 2.543 1.399 0.147 0.370 1.000 0.600 N 0.815 6 residues pruned to eliminate duplicates Z: 11 7.766 1.610 0.162 0.551 1.000 0.500 N 1.249 11 residues pruned to eliminate duplicates 6 0.975 1.211 0.312 0.298 0.800 0.400 N 0.430 ? Z: 8 2.281 1.466 -0.047 0.277 0.714 0.571 CB 1.113 6 1.590 1.453 0.247 0.100 0.600 0.400 CA 1.090 ? Z: 9 4.425 1.399 0.659 0.520 0.750 0.500 CB 0.881 Z: 7 3.911 1.585 0.333 0.255 1.000 0.667 CB 1.001 6 0.704 0.941 0.327 0.672 1.000 0.600 CB 0.215 ? Z: 13 8.734 1.713 0.390 0.641 0.833 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 6 2.730 1.137 0.524 0.339 1.000 0.400 C 0.839 Z: 10 7.639 1.934 0.438 0.412 0.889 0.667 CA 1.129 10 residues pruned to eliminate duplicates Z: 6 2.120 1.405 0.713 0.428 0.600 0.600 CB 0.707 Z: 49 25.125 1.950 0.463 0.426 0.938 0.521 CA 1.465 50 residues pruned to eliminate duplicates 6 1.823 1.064 0.180 0.517 0.800 0.600 C 0.797 ? Z: 7 2.904 1.280 0.496 0.386 0.833 0.500 CB 0.839 6 0.787 1.227 0.840 0.297 0.400 0.400 CB 0.489 ? Using tripeptides from previous cycle as seeds Z: 6 2.080 1.463 -0.094 0.187 1.000 0.000 CA 1.021 5 residues pruned to eliminate duplicates Z: 6 10.371 2.043 0.299 0.771 1.000 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 6 6.664 2.035 0.023 0.701 0.800 0.600 CB 1.489 6 residues pruned to eliminate duplicates Z: 9 5.611 1.682 0.096 0.606 0.875 0.625 CB 1.112 7 residues pruned to eliminate duplicates Z: 6 6.303 1.993 0.068 0.652 0.800 0.400 CB 1.437 6 residues pruned to eliminate duplicates Z: 12 18.778 1.953 0.485 0.847 1.000 0.636 N 1.449 14 residues pruned to eliminate duplicates Z: 8 5.302 1.813 0.260 0.764 0.857 0.429 CB 0.809 8 residues pruned to eliminate duplicates Z: 12 11.253 1.862 0.525 0.750 0.727 0.364 CA 1.314 12 residues pruned to eliminate duplicates Z: 8 12.867 1.812 1.029 0.867 1.000 0.429 N 0.968 8 residues pruned to eliminate duplicates Z: 13 13.063 1.813 0.925 0.787 0.667 0.333 N 1.259 13 residues pruned to eliminate duplicates Z: 12 12.152 1.926 0.495 0.767 0.727 0.545 CB 1.381 12 residues pruned to eliminate duplicates Z: 10 8.913 1.798 0.719 0.388 0.889 0.333 CA 1.217 11 residues pruned to eliminate duplicates Z: 6 2.929 1.596 0.578 0.252 0.800 0.400 CA 0.865 Z: 6 5.500 1.612 0.801 0.233 1.000 0.200 C 1.156 Z: 6 3.366 1.646 0.347 0.202 0.800 0.000 N 1.209 6 residues pruned to eliminate duplicates Z: 12 8.680 1.925 0.495 0.306 0.909 0.455 N 1.241 12 residues pruned to eliminate duplicates Z: 23 16.786 2.070 0.540 0.426 0.818 0.364 CA 1.481 22 residues pruned to eliminate duplicates Z: 8 10.295 1.808 0.462 0.495 1.000 0.571 N 1.479 8 residues pruned to eliminate duplicates Z: 47 21.438 1.999 0.400 0.403 0.826 0.435 CA 1.514 47 residues pruned to eliminate duplicates Z: 48 24.593 1.952 0.450 0.438 0.872 0.468 N 1.549 48 residues pruned to eliminate duplicates Z: 17 16.997 1.916 0.755 0.504 0.938 0.500 CA 1.343 17 residues pruned to eliminate duplicates Z: 6 7.881 1.885 0.884 0.354 1.000 0.600 N 1.163 6 residues pruned to eliminate duplicates Z: 44 25.950 2.065 0.399 0.422 0.953 0.419 CA 1.558 45 residues pruned to eliminate duplicates Z: 9 12.380 1.883 0.564 0.762 1.000 0.375 CA 1.177 9 residues pruned to eliminate duplicates Z: 45 25.254 2.034 0.488 0.431 0.909 0.409 CA 1.486 45 residues pruned to eliminate duplicates Z: 11 11.592 1.660 0.649 0.782 0.900 0.600 CA 1.160 11 residues pruned to eliminate duplicates Z: 42 25.198 2.071 0.481 0.428 0.902 0.439 CA 1.533 42 residues pruned to eliminate duplicates Z: 46 27.926 2.018 0.534 0.427 0.933 0.467 CB 1.554 46 residues pruned to eliminate duplicates Z: 37 21.276 2.063 0.377 0.441 0.861 0.500 CA 1.541 37 residues pruned to eliminate duplicates Z: 11 10.747 1.788 0.613 0.618 0.900 0.500 CA 1.171 11 residues pruned to eliminate duplicates Z: 23 20.857 2.067 0.513 0.473 0.955 0.636 N 1.530 23 residues pruned to eliminate duplicates Z: 34 21.814 2.003 0.387 0.429 0.909 0.485 N 1.618 34 residues pruned to eliminate duplicates Z: 6 4.249 1.570 0.642 0.437 0.800 0.800 CA 0.984 6 residues pruned to eliminate duplicates Z: 49 26.276 2.015 0.524 0.435 0.875 0.479 CA 1.510 49 residues pruned to eliminate duplicates Z: 45 25.391 2.066 0.372 0.429 0.886 0.455 CA 1.641 45 residues pruned to eliminate duplicates Z: 45 29.480 2.034 0.449 0.465 0.977 0.432 CA 1.599 45 residues pruned to eliminate duplicates Z: 20 14.414 2.118 0.437 0.398 0.789 0.474 CA 1.533 20 residues pruned to eliminate duplicates Z: 41 23.846 1.987 0.510 0.448 0.900 0.450 CA 1.473 41 residues pruned to eliminate duplicates Z: 50 25.124 1.967 0.484 0.416 0.898 0.429 CA 1.495 50 residues pruned to eliminate duplicates Z: 33 24.490 2.027 0.539 0.417 0.938 0.375 N 1.615 33 residues pruned to eliminate duplicates Z: 8 3.369 1.510 0.553 0.306 0.857 0.429 CA 0.785 8 residues pruned to eliminate duplicates Z: 29 21.559 2.080 0.444 0.389 0.929 0.429 N 1.643 29 residues pruned to eliminate duplicates Z: 34 21.054 2.032 0.416 0.413 0.879 0.394 CA 1.588 34 residues pruned to eliminate duplicates Z: 36 23.791 2.032 0.443 0.444 0.943 0.371 CA 1.541 36 residues pruned to eliminate duplicates Z: 50 27.567 2.001 0.479 0.414 0.918 0.449 CA 1.586 50 residues pruned to eliminate duplicates Z: 44 26.403 2.101 0.439 0.432 0.907 0.488 CA 1.576 44 residues pruned to eliminate duplicates Z: 44 25.644 2.086 0.459 0.404 0.884 0.442 CB 1.609 44 residues pruned to eliminate duplicates Z: 48 28.494 2.062 0.515 0.482 0.872 0.532 CA 1.553 48 residues pruned to eliminate duplicates Z: 22 13.293 1.860 0.288 0.460 0.857 0.429 N 1.472 22 residues pruned to eliminate duplicates Z: 50 24.204 2.003 0.457 0.401 0.898 0.469 CA 1.465 50 residues pruned to eliminate duplicates Z: 45 26.741 2.077 0.488 0.406 0.932 0.386 CA 1.546 45 residues pruned to eliminate duplicates Z: 50 29.302 1.990 0.560 0.453 0.939 0.449 CA 1.507 50 residues pruned to eliminate duplicates Z: 34 16.589 1.991 0.396 0.351 0.788 0.333 CA 1.549 34 residues pruned to eliminate duplicates Z: 33 23.247 2.038 0.482 0.416 0.906 0.438 CA 1.640 33 residues pruned to eliminate duplicates Z: 29 20.876 2.083 0.411 0.372 0.929 0.393 N 1.659 29 residues pruned to eliminate duplicates Z: 14 13.179 1.898 0.422 0.458 1.000 0.231 N 1.415 14 residues pruned to eliminate duplicates Z: 49 27.008 1.972 0.486 0.468 0.875 0.458 CA 1.569 49 residues pruned to eliminate duplicates Z: 7 6.576 1.644 0.346 0.598 0.833 0.167 CB 1.326 7 residues pruned to eliminate duplicates Z: 9 3.853 1.527 0.274 0.528 0.750 0.250 CB 0.908 9 residues pruned to eliminate duplicates Z: 13 6.156 1.722 0.262 0.669 0.667 0.333 CB 1.049 13 residues pruned to eliminate duplicates Z: 12 10.005 1.683 0.626 0.729 0.909 0.364 CB 0.986 13 residues pruned to eliminate duplicates Z: 13 7.953 1.737 0.254 0.704 0.833 0.417 CB 1.051 13 residues pruned to eliminate duplicates Z: 13 10.042 1.739 0.361 0.762 0.833 0.250 CB 1.164 13 residues pruned to eliminate duplicates Z: 6 3.707 1.581 0.424 0.815 1.000 1.000 CA 0.560 5 residues pruned to eliminate duplicates Z: 8 5.308 1.704 0.193 0.757 0.857 0.429 CA 0.917 8 residues pruned to eliminate duplicates Z: 10 5.093 1.801 0.474 0.547 0.778 0.556 CB 0.785 10 residues pruned to eliminate duplicates Z: 10 7.950 1.847 0.714 0.421 0.889 0.444 CA 1.022 7 residues pruned to eliminate duplicates Z: 8 5.447 1.767 0.374 0.657 0.714 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 12 7.124 1.739 0.440 0.606 0.818 0.545 CA 0.948 12 residues pruned to eliminate duplicates Z: 8 3.616 1.570 0.142 0.298 0.857 0.571 CB 1.115 14 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 6 B: 13 C: 9 D: 48 E: 17 CC for partial structure against native data = 14.58 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.386, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.435, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.471, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.661 for dens.mod. cycle 4 = 0.300, Contrast = 0.446, Connect. = 0.663 for dens.mod. cycle 5 = 0.300, Contrast = 0.439, Connect. = 0.665 for dens.mod. cycle 6 = 0.300, Contrast = 0.434, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.430, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.426, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.424, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1899 peaks > 0.5 sigma used to seed fragment search Space for about 276 unique residues taking solvent into account 240 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 16.288 1.998 0.368 0.412 0.947 0.474 CB 1.583 B: 6 6.291 1.673 0.493 0.675 0.800 0.800 CB 1.198 C: 9 6.912 1.980 0.508 0.356 0.875 0.625 CA 1.093 6 residues pruned to eliminate duplicates D: 14 12.397 1.792 0.559 0.827 0.769 0.615 CA 1.206 E: 8 13.228 1.803 1.202 0.892 1.000 0.857 N 0.905 9 residues pruned to eliminate duplicates F: 7 6.340 1.734 0.389 0.487 1.000 0.667 CB 1.088 G: 12 10.652 1.947 0.238 0.778 0.727 0.727 CA 1.434 12 residues pruned to eliminate duplicates H: 8 13.269 1.904 0.862 0.857 1.000 1.000 N 1.043 8 residues pruned to eliminate duplicates I: 20 12.488 1.912 0.476 0.419 0.842 0.526 CB 1.311 15 residues pruned to eliminate duplicates J: 7 3.689 1.739 0.126 0.258 0.833 0.500 CB 1.217 K: 7 2.390 1.450 0.208 0.488 0.833 0.500 CB 0.677 L: 8 6.096 1.706 0.627 0.499 0.857 0.714 CA 0.969 M: 7 3.846 1.477 0.201 0.667 0.833 0.667 CA 0.910 6 residues pruned to eliminate duplicates N: 13 10.326 1.874 0.169 0.491 0.917 0.583 CA 1.497 11 residues pruned to eliminate duplicates O: 45 22.138 1.962 0.408 0.423 0.909 0.477 CA 1.440 37 residues pruned to eliminate duplicates P: 6 4.889 1.532 0.889 0.495 0.800 0.800 N 0.949 6 residues pruned to eliminate duplicates Q: 6 3.538 1.581 0.463 0.471 0.800 0.600 N 0.880 R: 6 7.594 1.677 0.732 0.861 1.000 1.000 CA 0.859 6 residues pruned to eliminate duplicates S: 13 13.775 1.786 0.729 0.874 0.833 0.583 N 1.125 13 residues pruned to eliminate duplicates T: 14 6.227 1.723 0.339 0.305 0.769 0.385 N 1.208 14 residues pruned to eliminate duplicates U: 6 2.772 1.387 -0.039 0.473 0.800 0.800 O 1.194 V: 9 4.802 1.479 0.136 0.623 1.000 0.625 CA 0.899 5 residues pruned to eliminate duplicates W: 27 15.638 1.990 0.320 0.417 0.846 0.269 CB 1.505 27 residues pruned to eliminate duplicates X: 7 2.864 1.455 0.066 0.290 0.833 0.667 CB 1.145 Y: 12 8.646 1.750 0.373 0.403 0.909 0.455 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 2.398 1.369 0.296 0.415 0.625 0.375 CB 0.835 6 1.939 1.341 0.373 0.366 0.600 0.400 CB 0.906 ? Z: 10 8.543 1.782 0.353 0.837 0.889 0.778 CB 0.994 11 residues pruned to eliminate duplicates Z: 7 2.267 1.503 0.317 0.389 0.667 0.333 CB 0.789 7 residues pruned to eliminate duplicates Z: 6 5.522 1.539 0.570 0.673 1.000 1.000 N 0.871 7 1.685 1.221 0.184 0.385 0.667 0.333 CB 0.806 ? Z: 13 10.555 1.821 0.461 0.550 0.917 0.417 N 1.190 13 residues pruned to eliminate duplicates Z: 6 4.036 1.588 0.047 0.294 1.000 0.600 N 1.368 7 residues pruned to eliminate duplicates Z: 6 3.005 1.463 0.874 0.297 0.800 0.800 C 0.769 Z: 7 4.927 1.483 0.511 0.458 0.833 0.333 CB 1.124 Z: 9 2.609 1.585 -0.150 0.529 1.000 0.500 CB 0.665 Z: 12 3.026 1.451 0.194 0.303 0.727 0.364 N 0.902 Z: 6 2.231 1.594 -0.060 0.511 1.000 0.600 CB 0.658 6 residues pruned to eliminate duplicates Z: 6 4.556 1.322 0.498 0.597 1.000 0.800 N 0.938 Z: 9 2.441 1.353 0.571 0.334 0.625 0.500 CB 0.779 Z: 6 3.089 1.393 0.277 0.343 0.800 0.600 N 1.151 Z: 10 3.773 1.480 0.279 0.496 0.889 0.444 CB 0.750 7 1.440 1.165 -0.041 0.247 1.000 0.833 CA 0.705 ? Z: 8 8.686 1.691 0.452 0.851 0.857 0.571 CA 1.155 8 residues pruned to eliminate duplicates Z: 9 4.926 1.461 0.302 0.463 0.875 0.375 N 1.086 12 residues pruned to eliminate duplicates Z: 7 2.874 1.451 0.056 0.386 0.833 0.500 CB 1.037 6 1.919 1.314 0.302 0.285 0.600 0.400 CA 1.064 ? Z: 7 2.074 1.272 0.270 0.374 0.667 0.500 CB 0.899 Z: 6 2.173 1.244 0.528 0.300 0.800 0.600 CA 0.799 Using tripeptides from previous cycle as seeds Z: 13 10.353 1.730 0.196 0.823 0.917 0.833 CB 1.191 13 residues pruned to eliminate duplicates Z: 7 4.620 2.083 -0.201 0.474 0.833 0.167 CB 1.397 6 residues pruned to eliminate duplicates Z: 6 4.705 1.911 0.031 0.688 0.600 0.400 CA 1.498 6 residues pruned to eliminate duplicates Z: 13 10.415 1.874 0.192 0.707 0.917 0.417 CA 1.217 13 residues pruned to eliminate duplicates Z: 13 16.365 1.913 0.674 0.790 0.833 0.500 CB 1.372 13 residues pruned to eliminate duplicates Z: 8 14.221 1.916 0.905 0.868 1.000 1.000 N 1.076 8 residues pruned to eliminate duplicates Z: 13 13.076 1.912 0.544 0.774 0.833 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 8 15.695 1.873 1.056 0.861 1.000 0.571 N 1.132 8 residues pruned to eliminate duplicates Z: 9 3.161 1.318 0.848 0.391 0.750 0.250 CA 0.687 6 residues pruned to eliminate duplicates Z: 12 9.063 1.777 0.783 0.794 0.636 0.455 CA 1.048 12 residues pruned to eliminate duplicates Z: 10 10.440 1.895 0.618 0.407 0.889 0.444 CB 1.409 10 residues pruned to eliminate duplicates Z: 10 10.910 1.893 0.603 0.427 0.889 0.444 CB 1.455 8 residues pruned to eliminate duplicates Z: 6 4.497 1.481 0.614 0.460 1.000 0.200 CB 0.877 8 residues pruned to eliminate duplicates Z: 6 6.020 1.704 0.405 0.423 1.000 0.800 CA 1.218 6 residues pruned to eliminate duplicates Z: 12 9.237 1.636 0.679 0.368 0.909 0.727 CA 1.284 12 residues pruned to eliminate duplicates Z: 12 8.439 1.653 0.685 0.299 0.909 0.364 CB 1.258 12 residues pruned to eliminate duplicates Z: 10 5.775 1.657 0.503 0.401 0.889 0.444 CB 0.966 10 residues pruned to eliminate duplicates Z: 44 18.736 1.954 0.322 0.418 0.837 0.372 CA 1.439 44 residues pruned to eliminate duplicates Z: 36 17.094 2.003 0.350 0.444 0.829 0.514 CA 1.367 36 residues pruned to eliminate duplicates Z: 42 23.122 2.009 0.411 0.409 0.951 0.463 CA 1.474 49 residues pruned to eliminate duplicates Z: 6 8.845 1.726 0.426 0.777 1.000 0.600 N 1.259 6 residues pruned to eliminate duplicates Z: 16 10.999 1.905 0.421 0.414 0.867 0.533 CA 1.324 23 residues pruned to eliminate duplicates Z: 12 13.117 1.825 0.599 0.655 0.909 0.545 N 1.290 12 residues pruned to eliminate duplicates Z: 11 7.988 1.856 0.504 0.333 1.000 0.500 N 1.087 14 residues pruned to eliminate duplicates Z: 11 8.958 1.553 0.562 0.672 1.000 0.400 CA 0.996 11 residues pruned to eliminate duplicates Z: 42 23.382 1.977 0.476 0.425 0.902 0.439 CB 1.498 42 residues pruned to eliminate duplicates Z: 19 10.752 1.798 0.397 0.414 0.833 0.444 CA 1.324 20 residues pruned to eliminate duplicates Z: 8 10.283 1.722 0.793 0.719 1.000 0.429 CA 1.032 8 residues pruned to eliminate duplicates Z: 35 21.612 1.985 0.468 0.467 0.912 0.382 CB 1.443 35 residues pruned to eliminate duplicates Z: 30 17.319 1.870 0.482 0.446 0.862 0.414 CA 1.424 24 residues pruned to eliminate duplicates Z: 7 6.113 1.531 0.491 0.703 1.000 0.333 CA 0.909 7 residues pruned to eliminate duplicates Z: 41 21.757 2.040 0.382 0.448 0.875 0.425 CA 1.472 41 residues pruned to eliminate duplicates Z: 32 14.385 1.908 0.358 0.383 0.839 0.387 CB 1.346 32 residues pruned to eliminate duplicates Z: 34 19.761 2.000 0.385 0.452 0.879 0.515 CA 1.485 32 residues pruned to eliminate duplicates Z: 6 2.591 1.646 0.196 0.260 0.800 0.400 CA 0.969 6 residues pruned to eliminate duplicates Z: 45 21.713 1.942 0.394 0.469 0.909 0.477 CB 1.373 45 residues pruned to eliminate duplicates Z: 20 13.217 2.029 0.551 0.396 0.737 0.579 CA 1.460 20 residues pruned to eliminate duplicates Z: 42 19.053 1.964 0.329 0.469 0.878 0.512 CA 1.339 42 residues pruned to eliminate duplicates Z: 22 15.774 2.014 0.430 0.337 0.952 0.429 CA 1.499 22 residues pruned to eliminate duplicates Z: 23 15.469 2.004 0.461 0.389 0.864 0.409 CA 1.468 23 residues pruned to eliminate duplicates Z: 35 13.027 1.954 0.213 0.318 0.853 0.471 CB 1.351 35 residues pruned to eliminate duplicates Z: 24 12.294 1.994 0.276 0.360 0.826 0.435 CB 1.418 24 residues pruned to eliminate duplicates Z: 35 19.597 1.971 0.383 0.499 0.882 0.441 CA 1.399 35 residues pruned to eliminate duplicates Z: 6 6.175 1.838 0.165 0.440 1.000 0.600 CA 1.373 6 residues pruned to eliminate duplicates Z: 35 23.242 1.967 0.347 0.535 0.941 0.559 CA 1.544 34 residues pruned to eliminate duplicates Z: 6 4.035 1.590 0.402 0.377 0.800 0.800 C 1.154 6 residues pruned to eliminate duplicates Z: 27 17.270 2.080 0.408 0.397 0.808 0.423 CB 1.597 27 residues pruned to eliminate duplicates Z: 27 18.325 2.072 0.398 0.393 0.846 0.500 CB 1.643 27 residues pruned to eliminate duplicates Z: 32 19.388 1.942 0.508 0.381 0.903 0.387 CA 1.495 32 residues pruned to eliminate duplicates Z: 28 14.062 1.977 0.316 0.330 0.852 0.333 CB 1.473 28 residues pruned to eliminate duplicates Z: 10 8.940 1.882 0.286 0.430 0.889 0.333 N 1.490 10 residues pruned to eliminate duplicates Z: 27 22.216 2.088 0.431 0.432 0.962 0.423 CA 1.627 27 residues pruned to eliminate duplicates Z: 27 17.489 2.061 0.374 0.366 0.885 0.385 CA 1.581 27 residues pruned to eliminate duplicates Z: 28 17.770 2.018 0.387 0.420 0.889 0.407 CA 1.493 28 residues pruned to eliminate duplicates Z: 50 23.283 1.896 0.364 0.469 0.959 0.408 CB 1.384 50 residues pruned to eliminate duplicates Z: 31 13.899 1.974 0.205 0.353 0.800 0.367 CB 1.563 31 residues pruned to eliminate duplicates Z: 6 5.022 1.346 0.587 0.549 1.000 0.600 C 1.002 Z: 6 3.163 1.347 0.489 0.612 1.000 0.800 CB 0.634 Z: 11 6.677 1.565 0.721 0.770 0.800 0.400 CB 0.772 6 residues pruned to eliminate duplicates Z: 13 9.969 1.601 0.662 0.743 0.833 0.500 CA 1.044 11 residues pruned to eliminate duplicates Z: 9 7.039 1.638 0.409 0.855 0.875 0.500 CB 0.910 9 residues pruned to eliminate duplicates Z: 8 5.955 1.735 0.399 0.565 0.857 0.571 N 1.016 8 residues pruned to eliminate duplicates Z: 8 4.291 1.616 0.691 0.568 0.571 0.429 N 0.973 8 residues pruned to eliminate duplicates Z: 11 5.949 1.725 0.484 0.450 0.800 0.400 CA 0.967 11 residues pruned to eliminate duplicates Z: 12 6.114 1.678 0.436 0.507 0.818 0.455 CB 0.929 12 residues pruned to eliminate duplicates Z: 14 5.606 1.585 0.287 0.407 0.769 0.385 N 1.092 11 residues pruned to eliminate duplicates Z: 6 4.436 1.861 0.446 0.591 0.800 0.600 CA 0.845 6 residues pruned to eliminate duplicates Z: 12 6.540 1.759 0.462 0.453 0.818 0.455 CB 0.983 11 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 6 B: 14 C: 10 D: 49 E: 17 CC for partial structure against native data = 15.45 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 13 used as input for final density modification = 0.300, Contrast = 0.366, Connect. = 0.603 for dens.mod. cycle 1 = 0.301, Contrast = 0.415, Connect. = 0.631 for dens.mod. cycle 2 = 0.301, Contrast = 0.461, Connect. = 0.668 for dens.mod. cycle 3 = 0.301, Contrast = 0.447, Connect. = 0.667 for dens.mod. cycle 4 = 0.301, Contrast = 0.442, Connect. = 0.669 for dens.mod. cycle 5 = 0.301, Contrast = 0.436, Connect. = 0.670 for dens.mod. cycle 6 = 0.301, Contrast = 0.434, Connect. = 0.672 for dens.mod. cycle 7 = 0.301, Contrast = 0.431, Connect. = 0.673 for dens.mod. cycle 8 = 0.301, Contrast = 0.430, Connect. = 0.676 for dens.mod. cycle 9 = 0.301, Contrast = 0.428, Connect. = 0.677 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.86 - 3.84 - 3.34 - 3.03 - 2.82 - 2.65 - 2.51 - 2.41 - 2.31 - 2.21 0.611 0.700 0.674 0.628 0.580 0.493 0.439 0.467 0.491 0.510 0.750 0.847 0.832 0.771 0.724 0.616 0.543 0.584 0.627 0.829 N 1225 1225 1245 1231 1196 1251 1293 1127 1314 1133 Estimated mean FOM = 0.559 Pseudo-free CC = 59.14 % Best trace (cycle 13 with CC 22.32%) was saved as ./2gjg-2.2-parrot-noncs/2gjg-2.2-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 10.7 - FFTs and peak-searches 37.7 - Sphere of influence 1.0 - Rest of density modification 0.0 - Alpha-helix search 5941.1 - Tripeptide search 9780.3 - Chain tracing 0.0 - NCS analysis 17.3 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:33:06 Total time: 15788.95 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 265.11 Used memory is bytes: 71973672