null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:20:42 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.ins Phases from ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.phi Native data from ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.hkl Listing output to ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.lst Phases output to ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.phs Poly-Ala trace output to ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 5350 Reflections read from file ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.phi 5350 Reflections read from file ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.hkl 5350 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000496h^2 +0.000496k^2 -0.000129l^2 +0.000000kl +0.000000hl +0.000000hk 7 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 64 x 64 x 18 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.767 = 0.300, Contrast = 0.088, Connect. = 0.404 for dens.mod. cycle 1 = 0.300, Contrast = 0.192, Connect. = 0.488 for dens.mod. cycle 2 = 0.300, Contrast = 0.327, Connect. = 0.601 for dens.mod. cycle 3 = 0.300, Contrast = 0.367, Connect. = 0.623 for dens.mod. cycle 4 = 0.300, Contrast = 0.390, Connect. = 0.632 for dens.mod. cycle 5 = 0.300, Contrast = 0.405, Connect. = 0.640 for dens.mod. cycle 6 = 0.300, Contrast = 0.415, Connect. = 0.645 for dens.mod. cycle 7 = 0.300, Contrast = 0.421, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.428, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.431, Connect. = 0.653 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 493 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 104 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.951 1.479 0.526 0.497 0.625 0.500 CB 0.993 B: 9 5.506 1.585 1.020 0.692 0.750 0.750 CB 0.680 C: 6 5.123 1.468 0.627 0.615 0.800 0.400 CB 1.075 D: 7 4.734 1.534 0.486 0.503 0.833 0.667 CB 1.015 E: 7 8.672 1.635 0.505 0.811 1.000 0.833 CA 1.098 F: 21 11.507 1.620 0.361 0.709 0.900 0.800 CB 1.072 G: 10 13.745 1.588 0.722 0.883 1.000 0.778 CB 1.211 H: 15 10.574 1.446 0.495 0.877 1.000 0.714 CB 0.949 14 residues pruned to eliminate duplicates I: 6 5.057 1.426 0.579 0.819 1.000 0.600 CB 0.761 J: 8 4.339 1.586 0.448 0.448 0.714 0.286 CB 1.055 K: 7 8.375 1.576 0.612 0.633 1.000 1.000 CB 1.188 L: 11 13.276 1.555 0.704 0.880 1.000 0.900 CB 1.148 10 residues pruned to eliminate duplicates M: 6 2.529 1.226 0.647 0.601 0.800 0.800 CB 0.636 5 residues pruned to eliminate duplicates N: 6 3.004 1.336 0.377 0.699 0.800 0.800 CB 0.761 O: 11 7.603 1.579 0.917 0.814 0.800 0.700 CB 0.756 11 residues pruned to eliminate duplicates P: 6 4.068 1.489 0.469 0.463 0.800 0.800 CB 1.079 6 residues pruned to eliminate duplicates Q: 7 5.790 1.518 0.588 0.550 0.833 0.500 CB 1.121 R: 11 5.322 1.536 0.756 0.486 0.900 0.400 CB 0.704 S: 11 14.304 1.549 0.685 0.912 1.000 1.000 CB 1.228 11 residues pruned to eliminate duplicates T: 6 8.342 1.510 1.137 0.572 0.800 0.600 N 1.348 U: 24 10.172 1.607 0.418 0.458 1.000 0.609 CB 0.972 16 residues pruned to eliminate duplicates V: 12 9.675 1.594 0.434 0.572 1.000 0.727 CA 1.191 12 residues pruned to eliminate duplicates W: 6 4.655 1.428 0.585 0.462 0.800 0.600 CB 1.194 X: 8 3.786 1.449 0.399 0.352 1.000 0.286 CB 0.828 Y: 10 9.346 1.599 0.711 0.890 1.000 0.778 CB 0.819 Z: 14 13.723 1.537 0.618 0.866 1.000 0.769 CB 1.120 14 residues pruned to eliminate duplicates 6 1.790 1.435 0.985 0.100 0.600 0.400 CA 0.780 ? Z: 6 4.964 1.494 0.486 0.793 1.000 0.800 CB 0.774 Z: 12 14.498 1.671 0.665 0.901 1.000 0.909 CB 1.121 13 residues pruned to eliminate duplicates Z: 7 8.789 1.449 0.727 0.831 1.000 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 11 8.454 1.543 0.483 0.887 1.000 0.800 CB 0.842 11 residues pruned to eliminate duplicates Z: 7 2.846 1.389 0.547 0.336 0.667 0.500 CB 0.970 Z: 6 5.838 1.428 0.493 0.490 1.000 0.800 CB 1.236 Z: 11 9.862 1.389 0.991 0.896 1.000 0.800 N 0.808 11 residues pruned to eliminate duplicates Z: 9 5.429 1.508 0.591 0.587 1.000 0.750 CB 0.736 9 residues pruned to eliminate duplicates Z: 6 5.381 1.525 0.651 0.685 0.800 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 7 6.273 1.431 0.390 0.622 1.000 0.667 CB 1.147 Z: 9 4.488 1.470 0.300 0.397 0.875 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 7 5.623 1.484 0.662 0.552 0.833 0.500 CA 1.062 Z: 9 2.858 1.470 0.113 0.482 0.875 0.500 CB 0.719 9 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 8 B: 25 C: 10 D: 6 E: 12 F: 6 G: 18 CC for partial structure against native data = 22.26 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.310, Connect. = 0.538 for dens.mod. cycle 1 = 0.300, Contrast = 0.376, Connect. = 0.577 for dens.mod. cycle 2 = 0.300, Contrast = 0.435, Connect. = 0.621 for dens.mod. cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.629 for dens.mod. cycle 4 = 0.300, Contrast = 0.455, Connect. = 0.641 for dens.mod. cycle 5 = 0.300, Contrast = 0.460, Connect. = 0.646 for dens.mod. cycle 6 = 0.300, Contrast = 0.463, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.465, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.466, Connect. = 0.657 for dens.mod. cycle 9 = 0.300, Contrast = 0.468, Connect. = 0.660 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 518 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 85 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.285 1.854 0.715 0.872 1.000 0.750 CB 0.834 B: 13 4.140 1.491 0.512 0.196 0.667 0.333 N 1.141 C: 6 3.158 1.579 0.283 0.510 0.600 0.600 O 1.150 D: 9 6.063 1.380 0.716 0.822 1.000 0.750 CB 0.685 E: 15 10.881 1.694 0.453 0.610 0.929 0.714 CA 1.147 F: 12 13.900 1.817 0.571 0.844 1.000 0.636 CB 1.092 9 residues pruned to eliminate duplicates G: 12 12.137 1.618 0.520 0.878 1.000 0.636 N 1.080 H: 10 10.995 1.724 0.532 0.742 0.889 0.889 CB 1.257 11 residues pruned to eliminate duplicates I: 14 9.704 1.727 0.419 0.580 0.923 0.692 CA 1.102 14 residues pruned to eliminate duplicates J: 8 7.476 1.669 0.471 0.572 1.000 0.571 CA 1.073 7 residues pruned to eliminate duplicates K: 14 13.743 1.789 0.548 0.660 1.000 0.846 CA 1.187 15 residues pruned to eliminate duplicates L: 11 8.706 1.724 0.073 0.879 1.000 0.800 CB 1.079 11 residues pruned to eliminate duplicates M: 15 10.709 1.643 0.555 0.608 1.000 0.714 CA 1.012 13 residues pruned to eliminate duplicates N: 9 2.019 1.467 0.257 0.527 0.750 0.625 CB 0.502 O: 7 7.751 1.577 0.372 0.884 1.000 1.000 CA 1.057 17 residues pruned to eliminate duplicates P: 8 10.378 1.646 0.370 0.883 1.000 0.857 CA 1.258 7 residues pruned to eliminate duplicates Q: 12 11.004 1.728 0.530 0.834 0.909 0.818 CB 1.035 12 residues pruned to eliminate duplicates R: 14 13.678 1.760 0.839 0.663 1.000 0.769 CB 1.008 14 residues pruned to eliminate duplicates S: 12 9.364 1.811 0.296 0.748 0.909 0.273 CB 1.060 12 residues pruned to eliminate duplicates T: 9 10.795 1.570 0.681 0.900 1.000 1.000 CB 1.033 9 residues pruned to eliminate duplicates U: 13 10.161 1.576 0.397 0.809 0.917 0.583 CB 1.110 12 residues pruned to eliminate duplicates V: 8 3.424 1.504 0.170 0.417 0.857 0.429 CB 0.936 W: 6 5.324 1.702 0.226 0.856 1.000 1.000 CB 0.842 X: 10 9.797 1.681 0.128 0.879 1.000 0.778 CB 1.249 10 residues pruned to eliminate duplicates Y: 9 6.559 1.642 0.244 0.855 1.000 0.875 CB 0.838 6 residues pruned to eliminate duplicates Z: 12 6.164 1.572 0.628 0.529 0.818 0.636 CB 0.863 Z: 14 8.725 1.600 0.451 0.523 0.923 0.615 N 1.104 14 residues pruned to eliminate duplicates 6 1.851 1.252 0.139 0.295 1.000 0.800 CB 0.730 ? Z: 7 4.663 1.459 0.391 0.607 1.000 0.667 N 0.847 Z: 6 9.046 1.628 0.420 0.873 1.000 1.000 CB 1.275 6 residues pruned to eliminate duplicates Z: 8 7.068 1.243 1.075 0.842 1.000 1.000 CB 0.772 8 residues pruned to eliminate duplicates Z: 11 13.174 1.788 0.266 0.881 1.000 0.800 CB 1.332 11 residues pruned to eliminate duplicates Z: 9 2.787 1.432 0.053 0.347 0.750 0.375 CB 1.029 Z: 11 8.844 1.769 0.249 0.822 0.900 0.800 CB 1.064 11 residues pruned to eliminate duplicates Z: 11 12.548 1.740 0.299 0.903 1.000 0.900 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 2.737 1.167 0.850 0.476 0.800 0.400 CA 0.726 Z: 6 4.160 1.113 0.680 0.746 1.000 0.800 CA 0.798 Z: 8 5.315 1.544 0.210 0.527 1.000 0.429 CB 1.047 Using tripeptides from previous cycle as seeds Z: 8 4.877 1.637 0.475 0.405 1.000 0.857 CB 0.844 Z: 6 7.924 1.650 0.754 0.403 1.000 0.800 CA 1.355 Z: 9 10.170 1.590 0.723 0.651 1.000 1.000 N 1.140 9 residues pruned to eliminate duplicates Z: 13 16.303 1.793 0.685 0.732 1.000 0.917 CA 1.264 13 residues pruned to eliminate duplicates Z: 16 11.661 1.665 0.470 0.631 0.933 0.733 CA 1.166 16 residues pruned to eliminate duplicates Z: 13 10.676 1.775 0.320 0.654 0.917 0.833 CA 1.243 13 residues pruned to eliminate duplicates Z: 17 7.788 1.621 0.342 0.488 0.875 0.625 CA 1.035 17 residues pruned to eliminate duplicates Z: 13 15.465 1.812 0.625 0.678 1.000 0.667 CA 1.286 13 residues pruned to eliminate duplicates Z: 7 5.568 1.723 0.037 0.680 0.833 0.500 CA 1.294 7 residues pruned to eliminate duplicates Z: 15 9.388 1.672 0.625 0.554 0.857 0.714 CA 1.022 15 residues pruned to eliminate duplicates Z: 9 3.339 1.548 0.435 0.228 0.875 0.500 CB 0.834 Z: 7 2.627 1.765 0.061 0.199 0.667 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 11 12.543 1.755 0.384 0.909 1.000 0.700 CB 1.159 11 residues pruned to eliminate duplicates Z: 12 10.598 1.698 0.322 0.803 1.000 0.818 CB 1.092 12 residues pruned to eliminate duplicates Z: 11 13.274 1.749 0.510 0.886 1.000 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 10 7.318 1.498 0.438 0.685 0.889 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 13 10.171 1.667 0.298 0.714 1.000 0.750 CB 1.118 13 residues pruned to eliminate duplicates Z: 13 9.920 1.644 0.318 0.701 0.917 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 13 12.438 1.607 0.434 0.707 1.000 0.667 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 14.618 1.687 0.507 0.795 1.000 0.545 CB 1.338 13 residues pruned to eliminate duplicates Z: 6 5.073 1.508 0.403 0.727 0.800 0.800 CB 1.092 Z: 12 13.168 1.832 0.301 0.873 1.000 0.727 CB 1.213 13 residues pruned to eliminate duplicates Z: 12 13.861 1.804 0.485 0.841 0.909 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 11 10.478 1.706 0.321 0.862 1.000 0.800 CB 1.079 10 residues pruned to eliminate duplicates Z: 13 14.446 1.673 0.556 0.879 1.000 0.750 CB 1.163 19 residues pruned to eliminate duplicates Z: 11 12.644 1.770 0.519 0.838 1.000 0.900 CB 1.112 11 residues pruned to eliminate duplicates Z: 11 11.611 1.787 0.376 0.869 0.900 0.900 CB 1.212 11 residues pruned to eliminate duplicates Z: 16 9.489 1.694 0.636 0.659 0.800 0.467 CB 0.953 16 residues pruned to eliminate duplicates Z: 19 8.903 1.699 0.284 0.599 0.833 0.444 CB 1.051 19 residues pruned to eliminate duplicates Z: 7 5.658 1.504 0.638 0.717 0.833 0.667 N 0.925 7 residues pruned to eliminate duplicates Z: 8 7.238 1.481 0.356 0.789 1.000 0.571 CB 1.057 8 residues pruned to eliminate duplicates Z: 7 12.178 1.670 0.750 0.871 1.000 0.833 CB 1.240 7 residues pruned to eliminate duplicates Z: 11 9.566 1.520 0.643 0.884 1.000 0.900 CB 0.875 10 residues pruned to eliminate duplicates Z: 10 9.929 1.506 0.752 0.899 1.000 0.778 CB 0.897 11 residues pruned to eliminate duplicates Z: 9 12.505 1.612 0.763 0.892 1.000 1.000 CB 1.118 9 residues pruned to eliminate duplicates Z: 8 11.035 1.663 0.641 0.905 1.000 1.000 CB 1.088 8 residues pruned to eliminate duplicates Z: 9 9.818 1.527 0.736 0.715 1.000 0.750 N 1.078 9 residues pruned to eliminate duplicates Z: 7 3.126 1.462 0.354 0.424 0.667 0.667 CA 1.047 57 residues left after pruning, divided into chains as follows: A: 16 B: 8 C: 11 D: 13 E: 9 CC for partial structure against native data = 17.66 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.353, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.423, Connect. = 0.572 for dens.mod. cycle 2 = 0.300, Contrast = 0.473, Connect. = 0.620 for dens.mod. cycle 3 = 0.300, Contrast = 0.473, Connect. = 0.631 for dens.mod. cycle 4 = 0.300, Contrast = 0.479, Connect. = 0.641 for dens.mod. cycle 5 = 0.300, Contrast = 0.479, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.481, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.482, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.482, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.481, Connect. = 0.659 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 523 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 91 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.598 1.757 0.427 0.883 1.000 0.750 CB 1.299 B: 12 13.410 1.791 0.353 0.795 1.000 0.727 CB 1.289 12 residues pruned to eliminate duplicates C: 9 10.727 1.979 0.756 0.559 0.875 0.625 CB 1.177 D: 8 9.787 1.959 0.191 0.894 1.000 0.857 CB 1.137 8 residues pruned to eliminate duplicates E: 11 11.970 1.813 0.475 0.852 1.000 0.700 CB 1.047 11 residues pruned to eliminate duplicates F: 6 6.598 1.478 0.812 0.635 1.000 0.600 CB 0.971 G: 8 6.313 1.814 0.053 0.842 1.000 0.714 CB 0.931 H: 11 9.358 1.790 -0.032 0.889 0.900 0.800 N 1.367 I: 6 4.614 1.540 0.830 0.658 0.800 0.800 CB 0.790 J: 6 6.669 1.865 0.368 0.737 0.800 0.400 N 1.182 6 residues pruned to eliminate duplicates K: 11 11.622 1.915 0.574 0.624 0.900 0.700 CB 1.205 9 residues pruned to eliminate duplicates L: 11 12.606 1.799 0.186 0.891 1.000 0.700 N 1.343 11 residues pruned to eliminate duplicates M: 8 5.887 1.752 0.425 0.576 1.000 0.714 CB 0.828 8 residues pruned to eliminate duplicates N: 8 7.216 1.614 0.642 0.426 0.857 0.571 CB 1.298 O: 11 10.553 1.672 0.239 0.894 1.000 0.700 N 1.155 10 residues pruned to eliminate duplicates P: 9 5.976 1.376 0.761 0.844 1.000 0.875 CB 0.649 Q: 9 4.919 1.699 0.213 0.442 0.875 0.500 CB 1.024 R: 6 2.477 1.343 0.400 0.352 0.800 0.600 CB 0.864 S: 11 9.841 1.602 0.272 0.883 1.000 0.600 N 1.105 11 residues pruned to eliminate duplicates T: 13 14.201 1.809 0.190 0.850 1.000 0.917 CA 1.411 13 residues pruned to eliminate duplicates U: 11 11.034 1.691 0.398 0.821 0.900 0.600 CB 1.241 11 residues pruned to eliminate duplicates V: 11 6.673 1.509 0.389 0.605 0.900 0.700 CB 1.012 9 residues pruned to eliminate duplicates W: 7 2.166 1.506 0.432 0.248 0.667 0.500 CB 0.822 X: 7 5.571 1.591 0.776 0.710 0.833 0.667 CB 0.798 12 residues pruned to eliminate duplicates Y: 7 8.077 1.394 0.659 0.868 1.000 0.500 N 1.042 7 residues pruned to eliminate duplicates Z: 7 10.741 1.784 0.392 0.769 1.000 0.833 CB 1.391 5 residues pruned to eliminate duplicates Z: 7 5.197 1.205 0.363 0.764 1.000 1.000 N 1.022 Z: 8 8.377 1.510 0.556 0.841 1.000 0.857 CB 1.005 7 residues pruned to eliminate duplicates Z: 10 6.033 1.694 0.494 0.412 0.778 0.444 CB 1.120 10 residues pruned to eliminate duplicates Z: 10 8.295 1.949 -0.090 0.842 1.000 0.889 CB 1.163 10 residues pruned to eliminate duplicates Z: 7 5.615 1.442 1.047 0.822 0.833 0.667 N 0.705 7 residues pruned to eliminate duplicates Z: 7 3.533 1.564 0.213 0.754 1.000 0.833 CB 0.606 Using tripeptides from previous cycle as seeds Z: 6 3.947 1.670 0.596 0.344 1.000 0.600 CA 0.784 6 residues pruned to eliminate duplicates Z: 14 9.999 1.730 0.619 0.646 0.923 0.692 CB 0.936 12 residues pruned to eliminate duplicates Z: 7 5.325 1.662 0.247 0.473 1.000 0.500 N 1.078 7 residues pruned to eliminate duplicates Z: 11 12.618 1.822 0.857 0.563 0.900 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 12 11.508 1.848 0.391 0.644 0.909 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 15 10.808 1.614 0.909 0.548 0.929 0.571 CB 0.963 15 residues pruned to eliminate duplicates Z: 14 10.810 1.749 0.496 0.633 0.923 0.538 CB 1.096 14 residues pruned to eliminate duplicates Z: 17 7.771 1.691 0.271 0.520 0.875 0.500 CB 1.013 14 residues pruned to eliminate duplicates Z: 7 5.043 1.509 0.183 0.781 0.833 0.833 CB 1.080 7 residues pruned to eliminate duplicates Z: 10 7.474 1.538 0.549 0.484 1.000 0.444 CB 1.062 7 residues pruned to eliminate duplicates 6 1.458 1.411 0.381 0.157 0.800 0.400 CB 0.636 ? Z: 6 3.931 1.324 0.635 0.296 1.000 0.400 N 1.021 6 residues pruned to eliminate duplicates Z: 6 4.124 1.710 0.182 0.600 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 10 11.631 1.833 0.096 0.784 1.000 0.778 CB 1.502 10 residues pruned to eliminate duplicates Z: 12 10.749 1.688 0.053 0.773 1.000 0.818 N 1.432 11 residues pruned to eliminate duplicates Z: 11 10.294 1.817 0.006 0.862 0.900 0.800 CB 1.452 12 residues pruned to eliminate duplicates Z: 12 11.346 1.660 0.163 0.884 1.000 1.000 N 1.279 12 residues pruned to eliminate duplicates Z: 10 11.539 1.863 0.218 0.790 0.889 0.556 N 1.479 10 residues pruned to eliminate duplicates Z: 11 12.273 1.840 0.278 0.813 0.900 0.700 N 1.397 12 residues pruned to eliminate duplicates Z: 9 10.647 1.806 0.282 0.803 0.875 0.625 N 1.427 9 residues pruned to eliminate duplicates Z: 9 6.369 1.735 0.478 0.797 0.750 0.750 N 0.903 9 residues pruned to eliminate duplicates Z: 10 12.987 1.995 0.126 0.732 1.000 0.778 CA 1.564 10 residues pruned to eliminate duplicates Z: 15 9.670 1.720 0.115 0.719 0.857 0.714 N 1.290 15 residues pruned to eliminate duplicates Z: 10 11.023 1.920 0.270 0.564 1.000 0.778 CA 1.416 10 residues pruned to eliminate duplicates Z: 11 13.679 1.859 0.502 0.706 0.900 0.600 CB 1.428 11 residues pruned to eliminate duplicates Z: 10 10.991 1.943 0.205 0.643 1.000 0.556 CB 1.369 10 residues pruned to eliminate duplicates Z: 11 8.191 1.800 0.147 0.533 1.000 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 9 11.555 2.018 0.196 0.771 1.000 0.750 CB 1.331 9 residues pruned to eliminate duplicates Z: 11 10.821 1.819 0.105 0.799 1.000 0.800 N 1.310 11 residues pruned to eliminate duplicates Z: 12 11.786 1.780 0.424 0.771 0.818 0.545 CB 1.348 12 residues pruned to eliminate duplicates Z: 12 10.549 1.782 0.148 0.687 1.000 0.636 N 1.310 12 residues pruned to eliminate duplicates Z: 12 14.799 1.797 0.385 0.764 1.000 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 9 8.657 1.629 0.564 0.847 1.000 0.750 CB 0.892 7 residues pruned to eliminate duplicates Z: 8 9.710 1.601 0.508 0.880 1.000 0.857 CB 1.101 8 residues pruned to eliminate duplicates Z: 9 6.028 1.394 0.677 0.781 1.000 0.750 N 0.712 9 residues pruned to eliminate duplicates Z: 8 4.242 1.541 0.534 0.712 0.714 0.429 N 0.783 8 residues pruned to eliminate duplicates Z: 7 4.667 1.558 0.139 0.573 1.000 0.667 N 1.001 7 residues pruned to eliminate duplicates Z: 7 4.468 1.654 0.188 0.574 0.833 0.833 CB 1.037 Z: 7 8.423 1.470 0.747 0.903 1.000 1.000 CB 0.954 14 residues pruned to eliminate duplicates 60 residues left after pruning, divided into chains as follows: A: 7 B: 18 C: 11 D: 13 E: 11 CC for partial structure against native data = 19.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.359, Connect. = 0.537 for dens.mod. cycle 1 = 0.300, Contrast = 0.428, Connect. = 0.579 for dens.mod. cycle 2 = 0.300, Contrast = 0.479, Connect. = 0.622 for dens.mod. cycle 3 = 0.300, Contrast = 0.480, Connect. = 0.631 for dens.mod. cycle 4 = 0.300, Contrast = 0.484, Connect. = 0.639 for dens.mod. cycle 5 = 0.300, Contrast = 0.486, Connect. = 0.644 for dens.mod. cycle 6 = 0.300, Contrast = 0.487, Connect. = 0.647 for dens.mod. cycle 7 = 0.300, Contrast = 0.486, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.486, Connect. = 0.654 for dens.mod. cycle 9 = 0.300, Contrast = 0.485, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 534 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 89 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.097 1.807 0.094 0.877 1.000 0.700 CB 1.405 B: 6 6.644 2.017 0.701 0.632 0.800 0.800 CB 0.956 C: 11 12.742 1.753 0.205 0.862 1.000 0.700 CB 1.400 11 residues pruned to eliminate duplicates D: 10 9.429 1.877 0.148 0.877 1.000 0.889 CB 1.059 10 residues pruned to eliminate duplicates E: 9 5.704 1.773 0.010 0.553 1.000 0.375 CB 1.069 7 residues pruned to eliminate duplicates F: 11 7.177 1.668 -0.044 0.740 0.900 0.600 CB 1.275 11 residues pruned to eliminate duplicates G: 13 11.031 1.710 0.440 0.825 0.917 0.417 CB 1.065 11 residues pruned to eliminate duplicates H: 11 13.151 1.771 0.292 0.903 1.000 0.900 N 1.295 I: 11 12.571 1.842 0.151 0.910 1.000 0.900 N 1.330 11 residues pruned to eliminate duplicates J: 7 3.050 1.351 0.401 0.639 0.833 0.833 CB 0.693 K: 7 6.898 1.758 0.317 0.880 1.000 0.833 CB 0.882 L: 6 3.500 1.474 0.393 0.497 0.800 0.600 CB 0.956 M: 11 11.270 1.752 0.194 0.866 0.900 0.900 N 1.386 11 residues pruned to eliminate duplicates N: 6 6.772 1.670 0.233 0.847 1.000 0.800 N 1.092 O: 10 8.543 1.786 0.479 0.845 1.000 0.889 CB 0.802 P: 6 3.260 1.462 0.434 0.478 0.800 0.600 CB 0.889 6 residues pruned to eliminate duplicates Q: 9 4.456 1.413 0.169 0.881 1.000 0.875 CB 0.691 7 residues pruned to eliminate duplicates R: 8 6.302 1.616 0.324 0.817 0.857 0.857 CB 0.986 7 residues pruned to eliminate duplicates S: 10 8.378 1.875 -0.019 0.912 1.000 1.000 CB 1.076 10 residues pruned to eliminate duplicates T: 6 3.468 1.589 0.115 0.757 0.800 0.800 CB 0.871 6 residues pruned to eliminate duplicates U: 7 3.274 1.351 0.162 0.802 0.833 0.333 CB 0.785 6 residues pruned to eliminate duplicates V: 6 4.291 1.661 0.371 0.383 0.800 0.800 CB 1.193 W: 17 8.755 1.691 0.339 0.552 0.875 0.562 CB 1.050 8 residues pruned to eliminate duplicates X: 10 13.102 1.810 0.213 0.904 1.000 0.889 CB 1.417 10 residues pruned to eliminate duplicates Y: 6 6.443 1.486 0.379 0.874 1.000 0.800 CA 1.023 6 residues pruned to eliminate duplicates 6 1.503 1.032 0.656 0.645 0.800 0.800 N 0.429 ? Z: 6 6.355 1.507 0.380 0.703 1.000 0.800 C 1.136 6 residues pruned to eliminate duplicates 6 1.031 1.304 -0.130 0.402 0.800 0.600 CB 0.563 ? Using tripeptides from previous cycle as seeds Z: 6 6.748 1.606 0.648 0.615 1.000 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 6 3.310 1.415 0.526 0.419 1.000 0.800 CA 0.746 6 residues pruned to eliminate duplicates Z: 11 6.917 1.844 0.440 0.579 0.700 0.600 CB 1.091 17 residues pruned to eliminate duplicates Z: 7 4.581 1.470 0.666 0.469 0.667 0.167 O 1.183 7 residues pruned to eliminate duplicates Z: 9 7.517 1.862 0.409 0.605 0.875 0.500 CB 1.048 9 residues pruned to eliminate duplicates Z: 11 8.519 1.707 0.501 0.672 0.900 0.700 CB 0.997 13 residues pruned to eliminate duplicates Z: 7 8.279 1.553 0.602 0.878 1.000 0.833 N 0.986 7 residues pruned to eliminate duplicates Z: 11 7.052 1.715 0.299 0.566 0.800 0.500 CB 1.174 8 residues pruned to eliminate duplicates Z: 7 8.404 1.747 0.309 0.724 1.000 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 5.083 1.738 0.160 0.464 0.900 0.600 CB 0.918 11 residues pruned to eliminate duplicates Z: 10 9.308 1.654 0.243 0.873 1.000 0.889 N 1.100 10 residues pruned to eliminate duplicates Z: 10 10.426 1.720 0.465 0.697 0.889 0.444 N 1.296 11 residues pruned to eliminate duplicates Z: 10 9.325 1.634 0.459 0.753 0.778 0.556 N 1.339 10 residues pruned to eliminate duplicates Z: 10 13.336 1.773 0.273 0.898 1.000 0.778 N 1.410 9 residues pruned to eliminate duplicates Z: 10 11.637 1.754 0.381 0.892 0.889 0.889 CB 1.294 10 residues pruned to eliminate duplicates Z: 10 14.543 1.806 0.427 0.765 1.000 0.778 N 1.487 10 residues pruned to eliminate duplicates Z: 12 13.829 1.599 0.423 0.852 1.000 0.727 N 1.354 12 residues pruned to eliminate duplicates Z: 11 15.081 1.792 0.426 0.891 1.000 0.800 N 1.341 11 residues pruned to eliminate duplicates Z: 12 12.996 1.626 0.546 0.776 1.000 0.727 N 1.221 12 residues pruned to eliminate duplicates Z: 11 9.060 1.825 0.343 0.614 0.900 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 14 8.200 1.791 0.287 0.513 0.769 0.385 CB 1.266 11 residues pruned to eliminate duplicates Z: 11 12.121 1.805 0.251 0.792 1.000 0.800 N 1.315 11 residues pruned to eliminate duplicates Z: 12 10.185 1.765 0.272 0.750 0.909 0.727 CA 1.203 15 residues pruned to eliminate duplicates Z: 12 12.322 1.747 0.271 0.862 1.000 0.818 CA 1.228 12 residues pruned to eliminate duplicates Z: 11 11.282 1.827 0.070 0.847 1.000 0.800 CA 1.356 11 residues pruned to eliminate duplicates Z: 13 13.234 1.744 0.273 0.888 1.000 0.917 CA 1.240 13 residues pruned to eliminate duplicates Z: 12 12.300 1.856 0.453 0.848 1.000 0.818 CB 1.020 12 residues pruned to eliminate duplicates Z: 14 10.767 1.799 0.396 0.733 0.846 0.692 CB 1.140 14 residues pruned to eliminate duplicates Z: 17 11.060 1.655 0.198 0.666 1.000 0.562 CA 1.196 15 residues pruned to eliminate duplicates Z: 12 15.362 1.896 0.427 0.856 1.000 0.818 CA 1.262 12 residues pruned to eliminate duplicates Z: 10 6.754 1.658 0.248 0.792 1.000 0.889 CB 0.842 8 residues pruned to eliminate duplicates Z: 7 9.163 1.681 0.232 0.897 1.000 1.000 N 1.294 7 residues pruned to eliminate duplicates Z: 7 8.925 1.698 0.142 0.898 1.000 1.000 CB 1.344 7 residues pruned to eliminate duplicates Z: 9 5.855 1.685 0.400 0.905 1.000 1.000 CB 0.625 9 residues pruned to eliminate duplicates Z: 8 7.277 1.612 0.350 0.818 1.000 0.714 CB 0.959 8 residues pruned to eliminate duplicates Z: 7 2.702 1.553 0.268 0.747 1.000 0.833 CB 0.449 7 residues pruned to eliminate duplicates Z: 16 8.113 1.644 0.443 0.707 1.000 0.800 CB 0.732 21 residues pruned to eliminate duplicates 53 residues left after pruning, divided into chains as follows: A: 18 B: 11 C: 15 D: 9 CC for partial structure against native data = 17.92 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.380, Connect. = 0.540 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.579 for dens.mod. cycle 2 = 0.300, Contrast = 0.492, Connect. = 0.625 for dens.mod. cycle 3 = 0.300, Contrast = 0.492, Connect. = 0.636 for dens.mod. cycle 4 = 0.300, Contrast = 0.492, Connect. = 0.644 for dens.mod. cycle 5 = 0.300, Contrast = 0.492, Connect. = 0.648 for dens.mod. cycle 6 = 0.300, Contrast = 0.493, Connect. = 0.653 for dens.mod. cycle 7 = 0.300, Contrast = 0.493, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.493, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.493, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 543 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 78 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 11.935 1.800 0.271 0.893 1.000 0.909 CB 1.129 B: 7 4.623 1.769 0.456 0.472 0.833 0.500 CB 0.905 C: 16 10.651 1.873 0.318 0.558 0.933 0.600 CB 1.128 7 residues pruned to eliminate duplicates D: 7 8.452 1.848 0.271 0.890 1.000 1.000 CB 1.057 E: 8 4.105 1.718 0.248 0.419 0.857 0.429 CB 0.920 F: 6 2.815 1.611 0.317 0.565 0.600 0.400 N 0.928 5 residues pruned to eliminate duplicates G: 7 3.716 1.488 0.369 0.314 0.833 0.500 CA 1.098 7 residues pruned to eliminate duplicates H: 6 5.557 1.696 0.917 0.878 1.000 1.000 CB 0.555 I: 6 3.962 1.805 -0.133 0.794 1.000 0.800 CB 0.875 5 residues pruned to eliminate duplicates J: 8 5.249 1.390 0.133 0.701 1.000 0.571 CB 1.049 K: 12 15.627 1.663 0.598 0.871 1.000 0.727 N 1.294 L: 12 12.740 1.669 0.210 0.863 1.000 0.818 N 1.396 12 residues pruned to eliminate duplicates M: 9 4.775 1.579 0.416 0.464 0.875 0.625 CB 0.895 9 residues pruned to eliminate duplicates N: 11 10.542 1.686 0.537 0.887 1.000 0.900 CB 0.928 11 residues pruned to eliminate duplicates O: 10 7.962 1.836 0.137 0.866 0.889 0.667 CB 1.047 10 residues pruned to eliminate duplicates P: 6 6.155 1.733 0.344 0.507 1.000 0.400 CB 1.174 Q: 12 7.214 1.583 0.378 0.772 0.909 0.909 N 0.862 8 residues pruned to eliminate duplicates R: 11 13.159 1.785 0.284 0.855 1.000 0.900 N 1.340 11 residues pruned to eliminate duplicates S: 6 10.263 1.662 0.636 0.857 1.000 1.000 CB 1.244 6 residues pruned to eliminate duplicates T: 6 3.056 1.630 0.437 0.794 0.600 0.600 CB 0.751 6 residues pruned to eliminate duplicates U: 7 4.551 1.756 0.761 0.871 1.000 0.833 CB 0.438 6 residues pruned to eliminate duplicates V: 11 6.341 1.715 0.299 0.505 0.800 0.600 N 1.119 11 residues pruned to eliminate duplicates W: 20 9.770 1.709 0.523 0.515 0.842 0.632 CB 1.007 28 residues pruned to eliminate duplicates X: 9 2.690 1.664 0.314 0.378 0.500 0.250 CB 0.990 Y: 10 6.208 1.585 0.505 0.405 1.000 0.444 CB 0.958 3 residues pruned to eliminate duplicates Z: 7 8.360 1.715 0.251 0.852 1.000 0.833 CB 1.177 7 residues pruned to eliminate duplicates 7 1.730 1.301 0.010 0.357 0.833 0.833 CB 0.752 ? Z: 7 3.539 1.524 0.166 0.885 1.000 1.000 CB 0.587 7 residues pruned to eliminate duplicates Z: 13 11.519 1.739 0.100 0.909 1.000 0.917 CB 1.234 13 residues pruned to eliminate duplicates Z: 8 6.845 1.537 0.241 0.834 1.000 0.714 CA 1.017 8 residues pruned to eliminate duplicates Z: 10 5.817 1.342 0.311 0.678 0.889 0.556 CB 1.052 10 residues pruned to eliminate duplicates Z: 6 4.360 1.583 -0.084 0.836 1.000 1.000 CB 1.007 Using tripeptides from previous cycle as seeds Z: 7 4.296 1.439 0.494 0.506 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 16 6.963 1.700 0.333 0.529 0.867 0.467 CB 0.890 16 residues pruned to eliminate duplicates Z: 9 9.673 1.945 0.238 0.481 1.000 0.750 CB 1.448 25 residues pruned to eliminate duplicates Z: 8 8.803 1.534 0.574 0.608 1.000 0.714 CA 1.243 8 residues pruned to eliminate duplicates Z: 10 8.232 1.850 0.368 0.657 0.778 0.333 CB 1.204 10 residues pruned to eliminate duplicates Z: 15 9.101 1.810 0.347 0.510 0.786 0.571 CB 1.257 15 residues pruned to eliminate duplicates Z: 8 9.835 1.552 0.643 0.799 1.000 0.714 CA 1.122 8 residues pruned to eliminate duplicates Z: 19 11.382 1.787 0.434 0.563 0.778 0.611 CB 1.266 19 residues pruned to eliminate duplicates Z: 16 8.874 1.745 0.224 0.573 0.933 0.600 CB 1.072 16 residues pruned to eliminate duplicates Z: 11 4.443 1.729 0.073 0.474 0.800 0.500 CB 0.971 10 residues pruned to eliminate duplicates Z: 11 7.303 1.430 0.588 0.670 1.000 0.700 N 0.869 12 residues pruned to eliminate duplicates Z: 12 9.890 1.727 0.188 0.791 0.818 0.545 N 1.375 12 residues pruned to eliminate duplicates Z: 10 11.074 1.807 0.065 0.896 1.000 0.889 N 1.374 10 residues pruned to eliminate duplicates Z: 12 11.285 1.611 0.515 0.692 1.000 0.455 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 11.040 1.669 0.211 0.778 1.000 0.818 N 1.288 12 residues pruned to eliminate duplicates Z: 9 6.912 1.620 0.330 0.630 0.750 0.500 O 1.339 9 residues pruned to eliminate duplicates Z: 13 11.049 1.651 0.286 0.746 0.917 0.667 CB 1.315 13 residues pruned to eliminate duplicates Z: 12 13.042 1.742 0.316 0.702 1.000 0.818 N 1.427 12 residues pruned to eliminate duplicates Z: 13 11.822 1.625 0.362 0.710 1.000 0.750 CB 1.274 13 residues pruned to eliminate duplicates Z: 13 9.670 1.692 0.353 0.625 0.917 0.667 CB 1.182 13 residues pruned to eliminate duplicates Z: 14 10.451 1.777 0.149 0.750 1.000 0.692 CA 1.135 12 residues pruned to eliminate duplicates Z: 12 8.516 1.875 -0.157 0.789 1.000 0.818 CB 1.261 12 residues pruned to eliminate duplicates Z: 15 7.482 1.748 0.239 0.536 0.929 0.500 CB 0.960 15 residues pruned to eliminate duplicates Z: 11 9.624 1.863 0.254 0.672 0.900 0.800 CB 1.235 11 residues pruned to eliminate duplicates Z: 12 8.484 1.845 -0.016 0.637 1.000 0.636 CB 1.239 12 residues pruned to eliminate duplicates Z: 12 10.538 1.803 0.118 0.857 1.000 0.909 CB 1.161 12 residues pruned to eliminate duplicates Z: 16 10.716 1.726 0.235 0.687 0.933 0.667 CB 1.171 16 residues pruned to eliminate duplicates Z: 14 11.274 1.818 0.179 0.737 1.000 0.538 CB 1.179 14 residues pruned to eliminate duplicates Z: 22 11.312 1.776 0.333 0.504 0.857 0.524 CB 1.211 15 residues pruned to eliminate duplicates Z: 12 10.204 1.767 0.218 0.898 1.000 0.909 CB 1.022 12 residues pruned to eliminate duplicates Z: 13 9.777 1.760 0.232 0.710 1.000 0.583 CB 1.076 13 residues pruned to eliminate duplicates 7 0.758 1.339 0.273 0.515 0.667 0.500 CB 0.269 ? Z: 10 10.166 1.785 0.133 0.886 1.000 0.889 CA 1.209 10 residues pruned to eliminate duplicates Z: 8 7.595 1.813 0.285 0.907 1.000 1.000 CB 0.876 8 residues pruned to eliminate duplicates Z: 10 7.340 1.740 0.240 0.708 1.000 0.778 CB 0.939 16 residues pruned to eliminate duplicates Z: 7 6.776 1.769 0.426 0.860 1.000 1.000 CB 0.807 7 residues pruned to eliminate duplicates Z: 8 9.292 1.846 0.463 0.832 1.000 0.857 CB 0.977 8 residues pruned to eliminate duplicates Z: 9 4.908 1.753 0.198 0.720 0.875 0.625 CB 0.774 9 residues pruned to eliminate duplicates Z: 8 5.715 1.814 0.116 0.859 1.000 1.000 CB 0.785 8 residues pruned to eliminate duplicates Z: 13 6.662 1.706 0.202 0.640 1.000 0.750 CB 0.822 13 residues pruned to eliminate duplicates 54 residues left after pruning, divided into chains as follows: A: 12 B: 16 C: 17 D: 9 CC for partial structure against native data = 17.47 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.406, Connect. = 0.540 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.571 for dens.mod. cycle 2 = 0.300, Contrast = 0.507, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.627 for dens.mod. cycle 4 = 0.300, Contrast = 0.503, Connect. = 0.636 for dens.mod. cycle 5 = 0.300, Contrast = 0.503, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.501, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.500, Connect. = 0.652 for dens.mod. cycle 8 = 0.300, Contrast = 0.498, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.498, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 536 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 79 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.881 1.711 0.224 0.843 1.000 0.875 CB 0.865 B: 8 4.963 1.674 0.398 0.398 0.857 0.286 CB 1.041 C: 6 4.364 1.785 0.321 0.352 1.000 0.600 CB 0.972 D: 11 10.129 1.555 0.282 0.892 1.000 0.900 N 1.154 E: 8 9.538 1.964 0.334 0.807 1.000 1.000 CB 1.053 F: 7 3.905 1.419 0.455 0.572 0.833 0.333 CB 0.864 G: 8 6.103 1.455 0.313 0.735 0.857 0.571 N 1.141 6 1.810 1.293 0.256 0.535 0.800 0.400 CB 0.602 ? H: 9 3.755 1.580 0.181 0.856 0.875 0.625 CB 0.600 7 residues pruned to eliminate duplicates I: 7 11.422 1.691 0.559 0.866 1.000 1.000 CA 1.295 J: 7 8.036 1.796 -0.019 0.863 1.000 1.000 N 1.365 7 residues pruned to eliminate duplicates 7 1.545 1.611 -0.002 0.739 1.000 0.500 CB 0.317 ? K: 7 4.815 1.712 -0.294 0.845 1.000 0.833 CB 1.208 7 residues pruned to eliminate duplicates L: 8 7.658 1.706 0.142 0.804 1.000 0.714 CA 1.138 8 residues pruned to eliminate duplicates M: 11 4.184 1.362 0.223 0.425 0.900 0.400 O 0.954 N: 9 6.122 1.719 0.179 0.772 0.875 0.875 CB 0.959 9 residues pruned to eliminate duplicates 9 1.941 1.453 0.549 0.327 0.625 0.375 CB 0.590 ? O: 9 5.733 1.679 0.370 0.745 0.875 0.625 CB 0.809 9 residues pruned to eliminate duplicates P: 8 6.870 1.867 0.148 0.654 0.857 0.571 CB 1.224 Q: 13 12.893 1.580 0.613 0.835 1.000 0.667 CA 1.094 9 residues pruned to eliminate duplicates R: 6 3.663 1.574 0.542 0.443 0.800 0.400 CB 0.895 S: 9 7.481 1.619 -0.042 0.736 1.000 0.875 CB 1.381 9 residues pruned to eliminate duplicates 6 1.249 1.025 0.107 0.337 1.000 0.800 CB 0.588 ? T: 10 10.811 1.658 0.258 0.831 1.000 0.778 CA 1.298 10 residues pruned to eliminate duplicates 7 1.816 1.118 1.017 0.283 1.000 0.500 N 0.420 ? U: 9 6.906 1.525 0.706 0.862 1.000 0.750 CB 0.689 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds V: 11 7.796 1.619 0.285 0.627 0.900 0.700 CB 1.168 9 residues pruned to eliminate duplicates W: 10 8.689 1.479 0.500 0.819 1.000 0.778 N 0.990 10 residues pruned to eliminate duplicates X: 8 7.331 1.627 0.473 0.659 0.857 0.429 N 1.164 8 residues pruned to eliminate duplicates Y: 9 8.725 1.638 0.568 0.808 0.875 0.750 N 1.050 11 residues pruned to eliminate duplicates Z: 8 5.098 1.593 0.334 0.727 0.714 0.429 N 1.034 8 residues pruned to eliminate duplicates Z: 11 11.327 1.689 0.274 0.865 1.000 0.900 N 1.219 10 residues pruned to eliminate duplicates Z: 11 10.817 1.706 0.451 0.897 1.000 0.900 N 0.989 12 residues pruned to eliminate duplicates Z: 11 10.002 1.711 0.370 0.880 1.000 0.900 N 0.978 11 residues pruned to eliminate duplicates Z: 9 5.765 1.291 0.510 0.575 0.875 0.750 N 1.111 9 residues pruned to eliminate duplicates Z: 10 12.925 1.869 0.468 0.531 1.000 0.444 N 1.523 8 residues pruned to eliminate duplicates Z: 6 2.906 1.300 0.722 0.258 1.000 0.600 CA 0.766 6 residues pruned to eliminate duplicates Z: 15 11.799 1.847 0.182 0.681 1.000 0.714 CB 1.223 22 residues pruned to eliminate duplicates Z: 9 9.556 1.637 0.304 0.661 1.000 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 13 8.017 1.793 0.081 0.634 1.000 0.750 CB 1.053 13 residues pruned to eliminate duplicates Z: 17 11.967 1.802 0.387 0.583 1.000 0.750 CB 1.106 17 residues pruned to eliminate duplicates Z: 15 16.765 1.928 0.491 0.681 1.000 0.786 CB 1.320 16 residues pruned to eliminate duplicates Z: 9 7.010 1.430 0.656 0.739 0.875 0.500 CA 0.966 9 residues pruned to eliminate duplicates Z: 17 10.461 1.815 0.222 0.612 0.875 0.750 CB 1.213 17 residues pruned to eliminate duplicates Z: 16 9.733 1.690 0.440 0.454 0.933 0.600 CB 1.159 16 residues pruned to eliminate duplicates Z: 15 5.787 1.699 0.344 0.426 0.786 0.429 CB 0.931 14 residues pruned to eliminate duplicates Z: 15 8.568 1.697 0.185 0.676 0.929 0.714 CB 1.043 11 residues pruned to eliminate duplicates Z: 13 9.595 1.710 0.107 0.744 1.000 0.667 CB 1.175 13 residues pruned to eliminate duplicates Z: 13 8.481 1.734 0.324 0.604 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 15 5.442 1.645 0.351 0.381 0.786 0.429 CB 0.946 15 residues pruned to eliminate duplicates Z: 6 4.265 1.775 -0.148 0.833 0.800 0.800 CB 1.183 6 residues pruned to eliminate duplicates Z: 9 4.892 1.723 0.097 0.511 0.750 0.250 N 1.207 Z: 9 6.119 1.745 0.031 0.855 1.000 0.875 CB 0.888 18 residues pruned to eliminate duplicates Z: 8 5.683 1.676 0.126 0.736 0.857 0.857 CB 1.074 8 residues pruned to eliminate duplicates Z: 14 6.665 1.672 0.053 0.702 0.923 0.615 CB 0.946 14 residues pruned to eliminate duplicates Z: 12 8.059 1.651 0.370 0.751 0.818 0.636 CB 1.049 12 residues pruned to eliminate duplicates Z: 6 3.575 1.513 0.134 0.588 0.800 0.800 N 1.070 6 residues pruned to eliminate duplicates Z: 6 3.806 1.577 -0.041 0.839 1.000 0.800 CB 0.840 Z: 6 11.924 1.721 0.904 0.802 1.000 0.800 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 3.452 1.509 0.070 0.834 1.000 0.800 CB 0.717 6 residues pruned to eliminate duplicates 51 residues left after pruning, divided into chains as follows: A: 12 B: 16 C: 17 D: 6 CC for partial structure against native data = 18.62 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.392, Connect. = 0.540 for dens.mod. cycle 1 = 0.300, Contrast = 0.457, Connect. = 0.583 for dens.mod. cycle 2 = 0.300, Contrast = 0.506, Connect. = 0.624 for dens.mod. cycle 3 = 0.300, Contrast = 0.504, Connect. = 0.635 for dens.mod. cycle 4 = 0.300, Contrast = 0.504, Connect. = 0.640 for dens.mod. cycle 5 = 0.300, Contrast = 0.502, Connect. = 0.649 for dens.mod. cycle 6 = 0.300, Contrast = 0.503, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.501, Connect. = 0.657 for dens.mod. cycle 8 = 0.300, Contrast = 0.501, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.499, Connect. = 0.661 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 528 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 81 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.723 1.755 0.308 0.900 0.900 0.800 N 1.063 B: 11 6.584 1.477 0.375 0.585 1.000 0.800 CB 0.945 C: 9 6.082 1.692 0.069 0.876 1.000 0.875 CB 0.864 D: 17 9.622 1.818 0.152 0.562 0.875 0.562 CB 1.236 E: 10 5.881 1.666 0.700 0.850 0.778 0.667 CB 0.659 F: 8 9.312 1.706 0.618 0.888 1.000 0.857 CB 0.919 10 residues pruned to eliminate duplicates G: 6 5.728 1.860 0.508 0.633 0.800 0.800 CB 1.008 H: 6 8.781 2.006 0.003 0.861 1.000 1.000 CB 1.434 I: 9 10.701 1.815 0.093 0.875 1.000 0.875 CB 1.387 9 residues pruned to eliminate duplicates J: 12 9.639 1.793 0.025 0.836 1.000 0.727 CB 1.184 12 residues pruned to eliminate duplicates K: 9 6.972 1.696 0.176 0.820 1.000 0.875 CB 0.936 9 residues pruned to eliminate duplicates L: 14 11.342 1.806 0.458 0.614 1.000 0.846 CB 1.072 15 residues pruned to eliminate duplicates M: 10 12.484 1.705 0.588 0.845 1.000 0.667 CB 1.143 10 residues pruned to eliminate duplicates N: 6 4.309 1.597 -0.239 0.854 1.000 0.800 N 1.170 O: 7 4.945 1.678 -0.067 0.799 1.000 0.667 CB 0.993 7 residues pruned to eliminate duplicates P: 9 10.076 1.926 0.424 0.646 0.875 0.875 CB 1.296 15 residues pruned to eliminate duplicates Q: 6 4.883 1.447 0.348 0.685 1.000 0.600 CB 0.944 R: 12 11.461 1.667 0.301 0.893 1.000 0.909 CB 1.144 11 residues pruned to eliminate duplicates S: 9 7.442 1.800 0.180 0.614 0.875 0.625 CA 1.272 9 residues pruned to eliminate duplicates T: 11 10.340 1.765 0.142 0.857 1.000 0.900 CA 1.196 11 residues pruned to eliminate duplicates U: 15 13.314 1.919 0.368 0.630 1.000 0.571 CB 1.199 16 residues pruned to eliminate duplicates V: 7 3.160 1.569 0.312 0.345 0.667 0.333 CB 1.113 6 residues pruned to eliminate duplicates W: 10 4.344 1.650 0.180 0.894 1.000 0.889 CB 0.534 10 residues pruned to eliminate duplicates X: 7 4.985 1.666 0.065 0.875 1.000 0.833 CB 0.835 7 residues pruned to eliminate duplicates Y: 10 13.083 1.710 0.526 0.876 1.000 0.667 CB 1.214 10 residues pruned to eliminate duplicates Z: 14 8.185 1.817 0.362 0.474 0.923 0.538 CB 1.020 14 residues pruned to eliminate duplicates Z: 14 6.731 1.723 0.216 0.490 0.846 0.462 CB 1.064 14 residues pruned to eliminate duplicates Z: 7 7.566 1.522 0.474 0.850 1.000 0.667 CA 1.020 7 residues pruned to eliminate duplicates Z: 6 8.608 1.646 0.457 0.778 1.000 0.800 CB 1.255 6 residues pruned to eliminate duplicates 6 1.900 1.261 0.290 0.359 0.800 0.600 CB 0.760 ? Z: 10 2.820 1.529 0.325 0.313 0.667 0.444 CB 0.856 Z: 8 3.024 1.579 0.036 0.375 0.857 0.571 CB 0.932 6 1.460 1.180 0.440 0.355 0.600 0.400 CB 0.750 ? Using tripeptides from previous cycle as seeds Z: 9 5.201 1.675 -0.031 0.658 1.000 0.625 CB 0.979 7 residues pruned to eliminate duplicates Z: 10 8.532 1.803 0.271 0.873 1.000 0.667 CB 0.904 11 residues pruned to eliminate duplicates Z: 11 5.733 1.669 0.419 0.887 0.900 0.900 CB 0.613 11 residues pruned to eliminate duplicates Z: 6 2.636 1.650 0.559 0.704 0.800 0.600 CB 0.476 6 residues pruned to eliminate duplicates Z: 7 9.633 1.761 0.709 0.869 1.000 0.833 CB 0.955 7 residues pruned to eliminate duplicates Z: 10 6.414 1.740 0.535 0.677 0.889 0.556 CB 0.765 7 residues pruned to eliminate duplicates Z: 11 7.059 1.685 0.625 0.866 0.800 0.600 CB 0.746 11 residues pruned to eliminate duplicates Z: 10 7.781 1.683 0.702 0.894 0.889 0.667 CB 0.731 10 residues pruned to eliminate duplicates Z: 10 5.646 1.642 0.432 0.778 0.889 0.667 CB 0.705 9 residues pruned to eliminate duplicates Z: 9 11.039 1.733 0.367 0.622 1.000 0.625 N 1.469 9 residues pruned to eliminate duplicates Z: 20 11.567 1.768 0.330 0.587 0.947 0.684 CB 1.095 17 residues pruned to eliminate duplicates Z: 10 6.577 1.476 0.433 0.831 0.889 0.778 CA 0.876 10 residues pruned to eliminate duplicates Z: 16 12.587 1.910 0.428 0.643 0.933 0.733 CB 1.118 20 residues pruned to eliminate duplicates Z: 8 10.623 1.696 0.816 0.852 1.000 0.857 CA 0.964 8 residues pruned to eliminate duplicates Z: 11 8.964 1.692 0.314 0.559 0.900 0.600 CA 1.338 11 residues pruned to eliminate duplicates Z: 8 7.656 1.717 0.274 0.684 1.000 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 16 16.222 1.921 0.557 0.677 0.933 0.667 CB 1.275 16 residues pruned to eliminate duplicates Z: 11 10.608 1.809 0.117 0.819 1.000 0.900 CB 1.258 10 residues pruned to eliminate duplicates Z: 9 8.854 1.902 -0.099 0.890 1.000 1.000 CA 1.314 9 residues pruned to eliminate duplicates Z: 10 7.936 1.785 0.107 0.578 1.000 0.444 CB 1.242 15 residues pruned to eliminate duplicates Z: 13 10.769 1.774 0.060 0.863 1.000 0.750 CB 1.213 13 residues pruned to eliminate duplicates Z: 12 15.473 1.763 0.510 0.801 1.000 0.636 N 1.346 16 residues pruned to eliminate duplicates Z: 10 15.550 1.775 0.594 0.870 1.000 0.889 N 1.338 10 residues pruned to eliminate duplicates Z: 14 11.512 1.772 0.243 0.720 1.000 0.692 CB 1.188 14 residues pruned to eliminate duplicates Z: 10 12.443 1.780 0.487 0.688 1.000 0.778 CA 1.319 10 residues pruned to eliminate duplicates Z: 13 10.024 1.723 0.374 0.587 0.917 0.667 CB 1.227 13 residues pruned to eliminate duplicates Z: 10 6.291 1.548 0.540 0.302 0.778 0.111 CB 1.411 10 residues pruned to eliminate duplicates Z: 6 5.779 1.680 0.302 0.642 0.800 0.800 N 1.294 6 residues pruned to eliminate duplicates Z: 7 13.076 1.855 0.548 0.837 1.000 1.000 CB 1.391 12 residues pruned to eliminate duplicates Z: 6 9.606 1.963 0.378 0.806 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 7 7.655 1.761 0.681 0.628 0.833 0.667 CB 1.123 7 residues pruned to eliminate duplicates Z: 6 11.824 1.873 0.647 0.755 1.000 0.800 N 1.366 6 residues pruned to eliminate duplicates 40 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 7 D: 12 CC for partial structure against native data = 14.38 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.432, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.489, Connect. = 0.571 for dens.mod. cycle 2 = 0.300, Contrast = 0.525, Connect. = 0.614 for dens.mod. cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.628 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.637 for dens.mod. cycle 5 = 0.300, Contrast = 0.518, Connect. = 0.642 for dens.mod. cycle 6 = 0.300, Contrast = 0.518, Connect. = 0.646 for dens.mod. cycle 7 = 0.300, Contrast = 0.515, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.514, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.513, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 565 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 75 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.222 1.779 0.031 0.903 1.000 0.889 CB 1.453 B: 11 9.002 1.714 0.457 0.554 0.900 0.700 CB 1.202 C: 7 8.574 1.701 0.339 0.874 1.000 1.000 N 1.119 D: 10 5.402 1.680 0.500 0.308 0.667 0.444 O 1.327 10 residues pruned to eliminate duplicates E: 6 7.043 1.753 0.443 0.448 1.000 0.600 CA 1.312 6 residues pruned to eliminate duplicates F: 6 7.843 1.566 0.669 0.833 1.000 0.800 CA 1.007 5 residues pruned to eliminate duplicates G: 7 4.001 1.472 0.316 0.411 0.833 0.333 CB 1.112 H: 10 10.314 1.723 0.133 0.881 1.000 0.778 CB 1.275 10 residues pruned to eliminate duplicates I: 10 8.250 1.719 0.098 0.795 1.000 0.778 CB 1.125 10 residues pruned to eliminate duplicates J: 8 6.074 1.551 0.711 0.318 0.857 0.286 CB 1.233 8 residues pruned to eliminate duplicates K: 8 3.893 1.450 0.313 0.754 0.857 0.571 CB 0.719 L: 9 5.879 1.744 0.247 0.878 1.000 1.000 CB 0.693 M: 15 8.244 1.483 0.572 0.504 1.000 0.643 CB 0.941 11 residues pruned to eliminate duplicates N: 10 10.084 1.641 0.561 0.832 0.778 0.667 CB 1.267 9 residues pruned to eliminate duplicates O: 6 5.314 1.726 -0.001 0.742 1.000 0.800 CA 1.110 6 residues pruned to eliminate duplicates P: 11 16.596 1.770 0.656 0.863 1.000 0.900 CA 1.313 11 residues pruned to eliminate duplicates Q: 8 2.608 1.455 0.103 0.836 0.857 0.571 CB 0.537 6 residues pruned to eliminate duplicates R: 6 5.602 1.566 0.612 0.792 1.000 0.800 CB 0.768 5 residues pruned to eliminate duplicates S: 7 5.063 1.655 0.764 0.617 0.833 0.667 CB 0.761 7 residues pruned to eliminate duplicates T: 7 5.164 1.718 0.534 0.792 0.667 0.667 CB 0.929 7 residues pruned to eliminate duplicates U: 6 3.104 1.416 0.250 0.483 0.800 0.800 O 0.997 V: 10 6.567 1.701 -0.088 0.824 1.000 0.889 CA 1.065 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds W: 6 3.864 1.381 0.453 0.307 1.000 0.400 CA 1.067 6 residues pruned to eliminate duplicates X: 10 9.642 1.792 0.507 0.482 1.000 0.778 CB 1.212 10 residues pruned to eliminate duplicates Y: 12 9.625 1.703 0.619 0.426 0.909 0.818 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 14.056 1.748 0.814 0.670 1.000 0.800 CB 1.199 16 residues pruned to eliminate duplicates Z: 12 11.376 1.710 0.330 0.826 1.000 0.818 CB 1.137 12 residues pruned to eliminate duplicates Z: 8 10.398 1.898 0.012 0.895 1.000 0.857 N 1.466 8 residues pruned to eliminate duplicates Z: 10 11.758 1.827 0.137 0.875 1.000 1.000 CB 1.372 10 residues pruned to eliminate duplicates Z: 11 13.810 1.772 0.436 0.647 1.000 0.600 CA 1.497 11 residues pruned to eliminate duplicates Z: 11 16.156 1.757 0.585 0.805 1.000 0.600 CB 1.405 11 residues pruned to eliminate duplicates Z: 8 15.738 1.870 0.830 0.751 1.000 0.571 N 1.389 8 residues pruned to eliminate duplicates Z: 7 5.397 1.650 0.846 0.228 0.667 0.333 CA 1.490 7 residues pruned to eliminate duplicates Z: 8 3.863 1.556 0.632 0.444 0.857 0.286 N 0.710 8 residues pruned to eliminate duplicates Z: 7 8.221 1.905 0.447 0.766 0.833 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 7.053 1.707 0.558 0.542 1.000 0.500 CB 0.900 9 residues pruned to eliminate duplicates Z: 6 5.187 2.027 0.170 0.753 1.000 0.800 CB 0.781 6 residues pruned to eliminate duplicates Z: 7 8.525 1.713 0.725 0.749 0.833 0.667 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 7.439 1.642 0.509 0.782 1.000 0.667 N 0.956 6 residues pruned to eliminate duplicates Z: 7 2.488 1.495 0.587 0.805 0.667 0.667 CB 0.492 7 residues pruned to eliminate duplicates Z: 7 5.425 1.606 0.494 0.854 0.833 0.833 CB 0.818 Z: 9 8.455 1.598 0.391 0.856 1.000 0.750 CB 0.992 7 residues pruned to eliminate duplicates Z: 9 7.899 1.651 0.538 0.838 1.000 0.875 CB 0.822 17 residues pruned to eliminate duplicates Z: 7 6.426 1.574 0.894 0.790 1.000 1.000 CB 0.682 7 residues pruned to eliminate duplicates Z: 6 3.724 1.656 0.494 0.831 0.800 0.800 CB 0.632 6 residues pruned to eliminate duplicates Z: 8 3.827 1.658 0.371 0.892 1.000 0.857 CB 0.457 6 residues pruned to eliminate duplicates 41 residues left after pruning, divided into chains as follows: A: 11 B: 11 C: 8 D: 11 CC for partial structure against native data = 15.48 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.421, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.579 for dens.mod. cycle 2 = 0.300, Contrast = 0.523, Connect. = 0.619 for dens.mod. cycle 3 = 0.300, Contrast = 0.518, Connect. = 0.627 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.635 for dens.mod. cycle 5 = 0.300, Contrast = 0.517, Connect. = 0.642 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.649 for dens.mod. cycle 7 = 0.300, Contrast = 0.513, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.653 for dens.mod. cycle 9 = 0.300, Contrast = 0.508, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 547 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 76 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 9.573 1.834 -0.060 0.809 0.909 0.727 CB 1.406 B: 10 9.719 1.936 0.077 0.816 1.000 0.778 CB 1.181 10 residues pruned to eliminate duplicates C: 9 13.359 1.987 0.221 0.861 1.000 0.875 CB 1.430 10 residues pruned to eliminate duplicates D: 12 12.924 1.883 0.220 0.831 0.909 0.909 CA 1.402 11 residues pruned to eliminate duplicates E: 9 9.155 1.957 0.097 0.788 1.000 1.000 CB 1.171 9 residues pruned to eliminate duplicates F: 10 10.939 1.833 0.590 0.518 0.889 0.667 CB 1.383 G: 8 10.569 1.777 0.300 0.788 1.000 0.429 CB 1.343 H: 10 15.006 1.879 0.381 0.912 1.000 0.889 CA 1.365 11 residues pruned to eliminate duplicates 6 1.927 1.393 0.315 0.404 1.000 0.800 CB 0.521 ? I: 11 12.829 1.914 0.323 0.890 1.000 0.900 CB 1.153 11 residues pruned to eliminate duplicates J: 8 13.406 1.729 1.007 0.694 0.857 0.571 CB 1.427 7 residues pruned to eliminate duplicates K: 8 4.244 1.496 -0.003 0.536 1.000 0.429 CB 1.039 L: 7 7.738 1.533 0.657 0.885 1.000 1.000 CB 0.898 4 residues pruned to eliminate duplicates M: 9 6.898 1.913 0.074 0.863 1.000 0.875 CB 0.871 N: 6 5.990 1.666 -0.048 0.885 1.000 1.000 O 1.219 O: 6 3.935 1.562 0.594 0.480 0.800 0.800 N 0.902 7 residues pruned to eliminate duplicates P: 11 6.075 1.528 0.337 0.741 1.000 0.400 CB 0.758 Q: 9 8.984 1.734 0.450 0.826 1.000 0.750 CB 0.953 8 residues pruned to eliminate duplicates R: 6 5.370 1.659 0.398 0.508 0.800 0.600 CB 1.284 S: 6 7.049 1.534 0.722 0.861 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates T: 7 2.530 1.481 -0.349 0.884 1.000 0.833 CB 0.774 U: 6 3.358 1.755 0.482 0.298 0.600 0.600 O 1.206 6 residues pruned to eliminate duplicates V: 6 4.679 1.517 -0.123 0.754 1.000 0.800 CB 1.254 Using tripeptides from previous cycle as seeds W: 8 7.196 1.860 0.244 0.493 1.000 0.571 CB 1.184 8 residues pruned to eliminate duplicates X: 11 12.168 1.813 0.637 0.574 0.900 0.500 CB 1.341 11 residues pruned to eliminate duplicates Y: 7 7.596 1.551 0.695 0.540 1.000 0.667 CA 1.134 7 residues pruned to eliminate duplicates Z: 10 9.685 1.783 0.365 0.496 0.889 0.556 CB 1.499 10 residues pruned to eliminate duplicates Z: 12 10.252 1.760 0.363 0.642 0.909 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 10.514 1.816 0.357 0.599 0.909 0.545 CB 1.288 12 residues pruned to eliminate duplicates Z: 8 9.302 1.613 0.558 0.603 1.000 0.714 CB 1.269 9 residues pruned to eliminate duplicates Z: 11 14.135 1.884 0.142 0.883 1.000 0.800 CB 1.502 11 residues pruned to eliminate duplicates Z: 10 13.752 1.906 0.195 0.856 1.000 1.000 CB 1.485 10 residues pruned to eliminate duplicates Z: 9 11.796 1.878 0.306 0.594 1.000 0.625 CB 1.555 9 residues pruned to eliminate duplicates Z: 13 13.245 1.839 0.357 0.727 0.917 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 14 11.091 1.822 0.376 0.734 0.923 0.692 CB 1.078 14 residues pruned to eliminate duplicates Z: 11 12.857 1.850 0.447 0.805 1.000 0.900 CB 1.164 11 residues pruned to eliminate duplicates Z: 12 8.631 1.708 0.470 0.575 0.818 0.364 CB 1.178 12 residues pruned to eliminate duplicates Z: 8 5.255 1.624 0.335 0.619 0.714 0.714 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 13.107 1.769 0.717 0.634 1.000 0.714 N 1.438 8 residues pruned to eliminate duplicates Z: 8 9.105 1.783 0.311 0.852 1.000 0.857 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 8.515 1.796 0.409 0.872 1.000 0.667 CB 1.001 7 residues pruned to eliminate duplicates Z: 9 5.121 1.588 0.321 0.658 0.875 0.625 CB 0.851 9 residues pruned to eliminate duplicates Z: 7 7.988 1.647 0.691 0.555 1.000 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 8 6.555 1.831 0.013 0.673 0.857 0.714 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 6.579 1.630 0.610 0.535 1.000 0.429 CB 0.915 7 residues pruned to eliminate duplicates Z: 9 4.176 1.401 0.159 0.778 0.875 0.875 N 0.813 8 residues pruned to eliminate duplicates Z: 6 5.638 1.672 0.289 0.789 1.000 0.600 N 0.908 6 residues pruned to eliminate duplicates Z: 10 4.237 1.533 0.097 0.591 0.778 0.667 CB 0.990 9 residues pruned to eliminate duplicates Z: 8 5.351 1.593 0.301 0.795 1.000 0.714 CB 0.753 8 residues pruned to eliminate duplicates Z: 8 8.571 1.687 0.639 0.749 1.000 0.571 N 0.938 11 residues pruned to eliminate duplicates Z: 8 7.557 1.669 0.570 0.814 1.000 0.571 CB 0.830 10 residues pruned to eliminate duplicates Z: 9 4.947 1.525 0.581 0.743 0.875 0.625 CB 0.667 7 residues pruned to eliminate duplicates 44 residues left after pruning, divided into chains as follows: A: 12 B: 12 C: 10 D: 10 CC for partial structure against native data = 16.27 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.425, Connect. = 0.545 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.583 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.623 for dens.mod. cycle 3 = 0.300, Contrast = 0.522, Connect. = 0.634 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.643 for dens.mod. cycle 5 = 0.300, Contrast = 0.515, Connect. = 0.644 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.649 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.509, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.508, Connect. = 0.654 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 536 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 78 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 18.113 1.946 0.590 0.899 1.000 1.000 N 1.395 B: 11 14.627 1.867 0.404 0.824 1.000 0.800 N 1.333 11 residues pruned to eliminate duplicates C: 8 3.819 1.536 0.278 0.547 0.714 0.429 CB 0.984 D: 10 8.200 1.882 0.037 0.858 1.000 0.778 CB 1.032 10 residues pruned to eliminate duplicates E: 13 11.048 1.730 0.253 0.871 1.000 0.833 CB 1.073 11 residues pruned to eliminate duplicates F: 7 6.401 1.574 0.567 0.831 0.833 0.833 N 0.955 7 residues pruned to eliminate duplicates G: 21 8.466 1.757 0.321 0.490 0.850 0.650 CB 0.970 10 residues pruned to eliminate duplicates H: 7 5.916 1.657 0.350 0.647 1.000 0.500 CB 0.942 I: 11 13.506 1.881 0.168 0.870 1.000 1.000 CA 1.420 11 residues pruned to eliminate duplicates 6 1.881 1.612 0.255 0.516 0.400 0.400 CB 1.023 ? J: 7 2.761 1.421 0.416 0.649 0.833 0.667 CB 0.585 K: 7 4.363 1.604 0.255 0.677 0.833 0.833 CB 0.902 L: 7 4.112 1.341 0.487 0.802 1.000 0.500 N 0.647 M: 9 4.594 1.773 -0.290 0.903 1.000 1.000 CB 0.920 4 residues pruned to eliminate duplicates N: 6 3.310 1.825 0.058 0.482 0.800 0.400 CB 0.976 6 1.359 1.509 -0.043 0.122 0.800 0.600 CB 0.845 ? O: 6 3.934 1.111 0.653 0.684 1.000 0.600 CA 0.809 Using tripeptides from previous cycle as seeds P: 8 5.408 1.894 0.171 0.448 0.714 0.429 CB 1.361 15 residues pruned to eliminate duplicates Q: 7 6.420 1.700 0.676 0.455 0.833 0.500 CB 1.155 R: 6 7.412 1.661 0.366 0.785 1.000 0.600 CA 1.137 13 residues pruned to eliminate duplicates S: 7 7.621 1.625 0.472 0.817 0.833 0.667 N 1.185 7 residues pruned to eliminate duplicates T: 13 13.121 1.879 0.435 0.729 0.833 0.667 N 1.371 20 residues pruned to eliminate duplicates U: 11 13.823 1.899 0.247 0.836 1.000 0.700 N 1.382 11 residues pruned to eliminate duplicates V: 9 10.862 1.835 0.371 0.690 1.000 0.750 CB 1.282 9 residues pruned to eliminate duplicates W: 12 14.740 1.896 0.399 0.843 1.000 0.818 CB 1.247 12 residues pruned to eliminate duplicates X: 8 9.343 1.991 0.452 0.749 0.714 0.571 CB 1.369 8 residues pruned to eliminate duplicates Y: 11 17.105 1.924 0.605 0.814 1.000 0.800 CB 1.332 12 residues pruned to eliminate duplicates Z: 14 12.573 1.666 0.450 0.748 1.000 0.769 CB 1.156 12 residues pruned to eliminate duplicates Z: 13 13.185 1.722 0.495 0.779 0.917 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 11 14.994 1.936 0.296 0.881 1.000 1.000 CA 1.370 11 residues pruned to eliminate duplicates Z: 6 5.626 1.728 0.267 0.848 1.000 0.800 CB 0.852 8 residues pruned to eliminate duplicates Z: 8 8.111 1.820 0.358 0.829 1.000 0.857 CB 0.933 Z: 7 6.185 1.756 0.389 0.800 0.833 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 3.879 1.772 -0.268 0.763 0.833 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 4.237 1.779 -0.198 0.752 0.833 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 7 4.571 1.763 -0.030 0.813 0.833 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 8 4.395 1.643 -0.084 0.707 1.000 0.429 CB 0.914 7 residues pruned to eliminate duplicates Z: 8 3.991 1.766 0.111 0.664 1.000 0.857 CB 0.661 8 residues pruned to eliminate duplicates 6 1.739 1.419 0.653 0.120 0.600 0.000 N 0.892 ? Z: 6 2.634 1.597 0.594 0.544 0.800 0.200 N 0.554 7 residues pruned to eliminate duplicates Z: 6 5.280 1.716 0.496 0.721 0.800 0.200 CB 0.942 6 residues pruned to eliminate duplicates Z: 6 4.214 1.664 0.203 0.725 0.800 0.400 CB 0.961 Z: 9 8.835 1.680 0.462 0.865 1.000 0.750 CB 0.932 12 residues pruned to eliminate duplicates Z: 9 8.812 1.661 0.540 0.798 1.000 0.625 CB 0.939 9 residues pruned to eliminate duplicates Z: 9 6.126 1.592 0.237 0.802 0.875 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 8 5.094 1.603 0.386 0.794 0.857 0.571 CB 0.782 8 residues pruned to eliminate duplicates 40 residues left after pruning, divided into chains as follows: A: 22 B: 9 C: 9 CC for partial structure against native data = 15.57 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.435, Connect. = 0.526 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.574 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.612 for dens.mod. cycle 3 = 0.300, Contrast = 0.526, Connect. = 0.620 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.630 for dens.mod. cycle 5 = 0.300, Contrast = 0.517, Connect. = 0.634 for dens.mod. cycle 6 = 0.300, Contrast = 0.515, Connect. = 0.642 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.646 for dens.mod. cycle 8 = 0.300, Contrast = 0.513, Connect. = 0.651 for dens.mod. cycle 9 = 0.300, Contrast = 0.512, Connect. = 0.654 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 571 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 72 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.930 1.768 0.351 0.838 1.000 1.000 CB 1.181 B: 7 12.547 1.898 0.483 0.772 1.000 0.833 CB 1.431 7 residues pruned to eliminate duplicates C: 11 8.202 1.764 0.225 0.921 1.000 0.900 CB 0.844 11 residues pruned to eliminate duplicates D: 6 3.096 1.800 0.022 0.874 1.000 1.000 CB 0.548 E: 6 5.245 1.877 -0.127 0.767 1.000 0.600 CB 1.129 F: 6 3.782 1.534 0.432 0.720 1.000 0.800 N 0.631 G: 9 7.179 1.886 0.026 0.863 1.000 0.875 CB 0.962 6 residues pruned to eliminate duplicates H: 9 6.441 1.534 0.235 0.850 1.000 0.750 N 0.891 5 residues pruned to eliminate duplicates I: 6 2.081 1.061 0.139 0.761 0.800 0.800 CB 0.764 J: 6 4.002 1.531 0.268 0.729 1.000 0.800 CB 0.750 6 1.518 1.427 0.822 0.173 0.600 0.400 N 0.647 ? Using tripeptides from previous cycle as seeds K: 6 4.766 1.841 0.038 0.518 0.800 0.600 O 1.369 L: 10 13.387 1.853 0.701 0.741 1.000 0.889 CB 1.141 9 residues pruned to eliminate duplicates M: 9 13.494 2.002 0.330 0.764 1.000 0.625 CB 1.417 9 residues pruned to eliminate duplicates N: 9 10.667 1.922 0.522 0.704 1.000 1.000 CB 1.070 10 residues pruned to eliminate duplicates O: 7 7.514 1.770 0.583 0.619 0.833 0.667 CB 1.175 7 residues pruned to eliminate duplicates P: 14 7.120 1.693 0.131 0.555 0.923 0.692 CB 1.059 14 residues pruned to eliminate duplicates Q: 8 7.386 1.988 0.211 0.776 0.857 0.857 CB 1.061 8 residues pruned to eliminate duplicates R: 14 9.238 1.644 0.577 0.624 0.846 0.615 CB 1.039 14 residues pruned to eliminate duplicates S: 18 7.602 1.643 0.224 0.485 0.882 0.588 CB 1.055 19 residues pruned to eliminate duplicates T: 13 13.265 1.676 0.776 0.761 1.000 0.583 CB 1.020 10 residues pruned to eliminate duplicates U: 12 10.139 1.776 0.507 0.837 1.000 0.909 CB 0.855 12 residues pruned to eliminate duplicates V: 11 15.668 1.976 0.448 0.817 1.000 0.800 CB 1.315 13 residues pruned to eliminate duplicates W: 6 5.625 1.821 0.296 0.765 0.800 0.800 CB 1.053 4 residues pruned to eliminate duplicates X: 6 6.958 1.856 0.154 0.761 1.000 0.600 CB 1.152 8 residues pruned to eliminate duplicates Y: 6 6.261 1.835 0.100 0.773 1.000 0.600 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 3.424 1.761 -0.111 0.650 1.000 0.429 CB 0.719 7 residues pruned to eliminate duplicates Z: 6 6.681 1.539 0.550 0.816 1.000 0.800 N 0.952 6 residues pruned to eliminate duplicates Z: 6 4.811 1.716 0.367 0.633 1.000 0.800 N 0.810 7 residues pruned to eliminate duplicates Z: 8 7.221 1.555 0.365 0.867 1.000 0.571 CB 0.940 8 residues pruned to eliminate duplicates Z: 9 9.559 1.524 0.583 0.830 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 4.660 1.684 0.261 0.660 1.000 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 6 5.633 1.764 0.338 0.824 1.000 0.800 CB 0.806 6 residues pruned to eliminate duplicates Z: 8 5.478 1.574 0.478 0.673 1.000 0.857 CB 0.759 7 residues pruned to eliminate duplicates 34 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 7 D: 10 CC for partial structure against native data = 12.93 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.452, Connect. = 0.519 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.558 for dens.mod. cycle 2 = 0.300, Contrast = 0.537, Connect. = 0.599 for dens.mod. cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.613 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.623 for dens.mod. cycle 5 = 0.300, Contrast = 0.514, Connect. = 0.629 for dens.mod. cycle 6 = 0.300, Contrast = 0.510, Connect. = 0.635 for dens.mod. cycle 7 = 0.300, Contrast = 0.507, Connect. = 0.640 for dens.mod. cycle 8 = 0.300, Contrast = 0.503, Connect. = 0.644 for dens.mod. cycle 9 = 0.300, Contrast = 0.501, Connect. = 0.646 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 561 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 69 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.691 1.953 0.053 0.773 0.800 0.600 CB 0.788 B: 9 7.452 1.711 0.414 0.878 0.875 0.750 CB 0.904 6 residues pruned to eliminate duplicates C: 6 5.740 1.687 0.478 0.361 1.000 0.600 CB 1.196 D: 6 4.375 1.604 0.753 0.217 0.800 0.200 CB 1.214 E: 11 13.074 1.749 0.586 0.856 1.000 0.900 CB 1.099 F: 6 2.500 1.389 -0.344 0.808 1.000 0.800 CB 0.938 G: 9 3.141 1.656 0.480 0.331 0.875 0.625 CB 0.623 H: 6 4.688 1.673 0.759 0.296 1.000 0.400 CA 0.895 I: 7 6.190 1.679 0.886 0.826 1.000 0.833 CB 0.602 J: 8 2.806 1.493 -0.070 0.414 0.857 0.571 CB 0.975 Using tripeptides from previous cycle as seeds K: 8 2.899 1.572 0.015 0.457 0.857 0.571 CB 0.837 L: 12 13.189 1.729 0.509 0.898 0.909 0.818 CB 1.199 12 residues pruned to eliminate duplicates M: 11 8.850 1.769 0.484 0.857 1.000 0.800 CB 0.785 11 residues pruned to eliminate duplicates N: 9 9.905 1.800 0.473 0.606 1.000 0.750 CB 1.194 9 residues pruned to eliminate duplicates O: 14 8.519 1.617 0.791 0.631 0.923 0.538 CB 0.782 12 residues pruned to eliminate duplicates P: 8 7.057 1.704 0.367 0.723 1.000 0.571 CB 0.936 8 residues pruned to eliminate duplicates Q: 9 9.005 1.902 0.435 0.758 1.000 0.750 CB 0.927 9 residues pruned to eliminate duplicates R: 11 10.103 1.777 0.358 0.831 1.000 0.800 CB 0.994 11 residues pruned to eliminate duplicates S: 7 5.384 1.664 0.438 0.682 0.833 0.667 CB 0.933 7 residues pruned to eliminate duplicates T: 10 7.061 1.618 0.664 0.491 0.889 0.556 CB 0.992 6 residues pruned to eliminate duplicates U: 7 4.249 1.796 0.277 0.736 1.000 0.667 CB 0.612 7 residues pruned to eliminate duplicates V: 6 5.933 1.962 0.229 0.735 1.000 0.800 CB 0.891 6 residues pruned to eliminate duplicates 6 0.975 1.567 0.202 0.621 0.600 0.600 N 0.344 ? W: 8 7.446 1.667 0.679 0.440 1.000 0.571 CB 1.070 X: 8 9.154 1.552 1.061 0.711 0.857 0.286 CB 1.042 15 residues pruned to eliminate duplicates Y: 7 6.798 1.660 0.706 0.859 1.000 0.833 CB 0.721 7 residues pruned to eliminate duplicates Z: 9 2.995 1.451 0.257 0.283 1.000 0.500 CB 0.741 35 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 10 D: 8 CC for partial structure against native data = 9.76 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.419, Connect. = 0.525 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.570 for dens.mod. cycle 2 = 0.300, Contrast = 0.528, Connect. = 0.611 for dens.mod. cycle 3 = 0.300, Contrast = 0.527, Connect. = 0.621 for dens.mod. cycle 4 = 0.300, Contrast = 0.525, Connect. = 0.631 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.639 for dens.mod. cycle 6 = 0.300, Contrast = 0.520, Connect. = 0.645 for dens.mod. cycle 7 = 0.300, Contrast = 0.520, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.516, Connect. = 0.653 for dens.mod. cycle 9 = 0.300, Contrast = 0.516, Connect. = 0.654 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 559 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 69 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.259 1.805 0.080 0.781 1.000 0.500 CB 1.045 B: 10 6.517 1.867 0.061 0.764 0.889 0.667 CB 0.976 11 residues pruned to eliminate duplicates C: 7 3.689 1.878 0.184 0.894 1.000 1.000 CB 0.486 D: 8 2.416 1.382 0.190 0.501 0.857 0.571 CB 0.647 E: 6 9.026 1.650 0.448 0.886 1.000 1.000 CB 1.219 F: 9 5.658 1.891 0.072 0.814 1.000 0.625 CB 0.751 7 residues pruned to eliminate duplicates G: 9 6.291 1.876 0.229 0.907 1.000 1.000 CB 0.685 9 residues pruned to eliminate duplicates H: 10 5.121 1.891 -0.233 0.784 1.000 0.778 CB 0.916 10 residues pruned to eliminate duplicates I: 16 5.994 1.666 0.165 0.424 0.867 0.533 CB 0.996 16 residues pruned to eliminate duplicates J: 9 5.590 1.810 0.207 0.694 0.750 0.625 CB 1.010 K: 12 10.438 1.858 0.478 0.855 1.000 1.000 CB 0.846 10 residues pruned to eliminate duplicates L: 6 2.705 1.418 0.244 0.559 0.800 0.400 CB 0.809 10 1.637 1.151 0.252 0.241 0.667 0.444 CB 0.767 ? M: 11 2.559 1.458 0.864 0.225 0.600 0.200 CB 0.685 N: 6 5.987 1.952 -0.033 0.729 1.000 0.800 CB 1.155 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds O: 10 7.955 1.829 0.277 0.698 0.889 0.667 CB 1.066 10 residues pruned to eliminate duplicates P: 10 8.527 1.794 0.319 0.687 0.778 0.667 CB 1.301 10 residues pruned to eliminate duplicates Q: 12 10.550 1.899 0.453 0.624 0.909 0.364 CB 1.128 10 residues pruned to eliminate duplicates R: 9 8.186 2.005 0.079 0.832 0.875 0.625 CB 1.148 9 residues pruned to eliminate duplicates S: 7 9.882 2.104 0.331 0.873 1.000 0.667 CB 1.050 7 residues pruned to eliminate duplicates T: 10 8.777 1.821 0.374 0.797 0.889 0.444 CB 1.014 10 residues pruned to eliminate duplicates U: 7 4.792 2.001 0.089 0.786 0.833 0.500 CB 0.838 7 residues pruned to eliminate duplicates V: 8 3.334 1.467 0.593 0.430 0.714 0.429 CB 0.811 W: 7 8.949 1.812 0.297 0.725 1.000 0.667 CB 1.270 6 residues pruned to eliminate duplicates X: 7 7.204 1.885 0.253 0.752 1.000 0.667 CB 0.995 7 residues pruned to eliminate duplicates Y: 9 6.521 1.810 0.128 0.685 0.750 0.500 CB 1.270 9 residues pruned to eliminate duplicates Z: 10 10.818 1.888 0.363 0.573 1.000 0.778 CB 1.306 20 residues pruned to eliminate duplicates Z: 8 8.657 1.969 0.230 0.625 1.000 0.571 CB 1.201 8 residues pruned to eliminate duplicates Z: 9 7.188 1.849 0.305 0.540 0.875 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 8.358 1.840 0.235 0.504 0.889 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 10 7.198 1.767 0.241 0.541 0.889 0.444 CB 1.183 10 residues pruned to eliminate duplicates Z: 6 5.754 1.357 0.762 0.559 1.000 0.400 CA 1.017 Z: 8 9.818 1.537 0.689 0.845 1.000 0.714 N 1.063 5 residues pruned to eliminate duplicates Z: 7 5.570 1.344 0.424 0.744 0.833 0.500 CA 1.146 7 residues pruned to eliminate duplicates Z: 8 7.700 1.481 0.838 0.718 1.000 0.286 N 0.877 8 residues pruned to eliminate duplicates Z: 8 4.753 1.526 0.755 0.594 0.857 0.571 CB 0.715 6 residues pruned to eliminate duplicates Z: 8 7.842 1.499 0.802 0.683 0.857 0.429 N 1.082 8 residues pruned to eliminate duplicates 37 residues left after pruning, divided into chains as follows: A: 12 B: 8 C: 11 D: 6 CC for partial structure against native data = 13.93 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.424, Connect. = 0.535 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.576 for dens.mod. cycle 2 = 0.300, Contrast = 0.531, Connect. = 0.613 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.625 for dens.mod. cycle 4 = 0.300, Contrast = 0.529, Connect. = 0.637 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.525, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.522, Connect. = 0.654 for dens.mod. cycle 8 = 0.300, Contrast = 0.520, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.518, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 542 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 74 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.338 2.007 0.095 0.602 0.857 0.714 CB 1.336 B: 11 6.214 1.602 0.404 0.823 1.000 0.600 CB 0.660 C: 9 10.299 1.938 0.308 0.762 0.750 0.625 CB 1.518 18 residues pruned to eliminate duplicates D: 9 5.391 1.852 -0.011 0.878 0.875 0.750 CB 0.863 10 residues pruned to eliminate duplicates E: 8 6.136 1.639 0.224 0.518 1.000 0.286 CB 1.136 F: 10 11.044 1.939 0.222 0.789 1.000 0.889 CB 1.205 10 residues pruned to eliminate duplicates G: 8 7.592 1.661 0.226 0.824 1.000 0.857 CB 1.064 7 1.575 1.212 0.536 0.389 0.667 0.500 C 0.583 ? H: 6 6.353 1.703 0.350 0.835 1.000 0.800 CB 0.926 5 residues pruned to eliminate duplicates I: 6 3.432 1.648 0.961 0.652 0.600 0.400 CB 0.687 J: 7 9.268 2.101 0.038 0.882 1.000 0.833 CB 1.255 K: 8 7.455 2.001 0.019 0.838 0.857 0.714 CB 1.205 8 residues pruned to eliminate duplicates L: 7 3.225 1.681 0.580 0.430 0.833 0.333 CB 0.640 M: 8 3.659 1.470 0.658 0.507 0.714 0.429 N 0.789 N: 6 3.912 1.532 0.749 0.419 0.800 0.800 N 0.888 O: 6 2.237 1.288 0.397 0.419 0.600 0.600 CB 1.008 6 1.506 1.118 0.623 0.632 0.800 0.600 CB 0.410 ? P: 6 2.969 1.526 0.619 0.305 0.600 0.600 CB 1.112 Q: 6 3.093 1.341 0.516 0.290 0.800 0.600 CA 1.077 R: 6 5.441 1.574 0.243 0.535 1.000 0.400 CB 1.201 Using tripeptides from previous cycle as seeds S: 7 3.158 1.644 0.512 0.308 0.667 0.000 N 0.963 6 1.821 1.341 0.370 0.472 0.600 0.200 N 0.760 ? T: 11 10.514 1.973 0.155 0.728 1.000 0.600 CB 1.188 19 residues pruned to eliminate duplicates U: 9 9.987 2.024 0.326 0.735 1.000 0.625 CB 1.066 9 residues pruned to eliminate duplicates V: 15 13.229 1.899 0.700 0.607 0.929 0.500 CB 1.065 16 residues pruned to eliminate duplicates W: 9 8.885 1.850 0.674 0.778 0.875 0.750 CB 0.907 9 residues pruned to eliminate duplicates X: 9 8.533 1.871 0.786 0.688 0.875 0.500 CB 0.868 9 residues pruned to eliminate duplicates Y: 9 6.939 1.865 0.084 0.623 1.000 0.625 CB 1.080 9 residues pruned to eliminate duplicates Z: 9 7.690 2.023 0.209 0.728 1.000 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 13 7.816 1.936 0.190 0.631 0.917 0.750 CB 0.945 13 residues pruned to eliminate duplicates Z: 8 3.829 1.606 0.402 0.333 0.714 0.143 CB 1.081 Z: 8 6.522 1.580 0.318 0.724 0.857 0.714 N 1.128 7 residues pruned to eliminate duplicates Z: 8 8.153 1.870 0.331 0.687 0.857 0.714 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 9.542 1.929 0.304 0.572 0.889 0.556 CB 1.328 17 residues pruned to eliminate duplicates Z: 8 9.559 1.883 0.249 0.781 1.000 0.857 CB 1.199 10 residues pruned to eliminate duplicates Z: 9 8.992 1.733 0.353 0.683 1.000 0.500 CB 1.147 9 residues pruned to eliminate duplicates Z: 10 8.808 1.890 0.299 0.560 0.889 0.444 CB 1.269 8 residues pruned to eliminate duplicates Z: 6 4.017 1.421 0.430 0.401 1.000 0.400 N 0.981 6 residues pruned to eliminate duplicates Z: 7 5.848 1.354 0.547 0.632 1.000 0.500 CA 1.007 Z: 9 8.028 1.527 0.501 0.752 0.875 0.625 CB 1.131 7 residues pruned to eliminate duplicates Z: 8 7.239 1.618 0.674 0.712 0.714 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 7.989 1.559 1.071 0.790 0.857 0.571 CB 0.846 8 residues pruned to eliminate duplicates 37 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 15 D: 10 CC for partial structure against native data = 10.47 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.424, Connect. = 0.531 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.571 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.616 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.629 for dens.mod. cycle 4 = 0.300, Contrast = 0.533, Connect. = 0.638 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.643 for dens.mod. cycle 6 = 0.300, Contrast = 0.528, Connect. = 0.647 for dens.mod. cycle 7 = 0.300, Contrast = 0.526, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.651 for dens.mod. cycle 9 = 0.300, Contrast = 0.521, Connect. = 0.654 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 543 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 82 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.342 1.852 0.228 0.842 1.000 0.889 CB 1.239 B: 8 10.905 2.023 0.135 0.861 1.000 0.857 CB 1.318 9 residues pruned to eliminate duplicates C: 6 7.359 1.885 -0.030 0.817 1.000 0.800 CA 1.367 6 residues pruned to eliminate duplicates D: 11 11.881 1.874 0.316 0.797 0.900 0.600 CB 1.304 9 residues pruned to eliminate duplicates E: 6 5.484 2.056 -0.138 0.824 1.000 1.000 CB 1.046 6 residues pruned to eliminate duplicates F: 9 8.313 1.812 0.018 0.738 0.875 0.750 N 1.471 9 residues pruned to eliminate duplicates G: 14 6.154 1.622 0.346 0.481 0.923 0.615 CB 0.864 H: 9 4.672 1.472 0.358 0.340 0.875 0.500 O 1.125 6 1.608 1.334 0.232 0.375 0.600 0.400 O 0.833 ? I: 8 9.736 1.907 0.093 0.901 1.000 1.000 CB 1.260 J: 7 2.719 1.382 0.209 0.470 0.667 0.333 CB 1.028 K: 6 3.606 1.415 0.583 0.344 1.000 0.200 N 0.853 L: 6 3.289 1.384 0.785 0.431 0.800 0.400 CB 0.799 Using tripeptides from previous cycle as seeds M: 7 4.039 1.709 0.036 0.458 0.833 0.500 N 1.166 N: 7 5.919 1.464 0.989 0.469 1.000 0.333 N 0.857 6 1.480 1.257 -0.048 0.434 1.000 0.200 CB 0.592 ? O: 10 9.250 1.889 0.291 0.780 0.889 0.667 CB 1.111 10 residues pruned to eliminate duplicates P: 12 10.666 1.827 0.422 0.700 0.909 0.727 CB 1.134 12 residues pruned to eliminate duplicates Q: 8 13.120 1.981 0.465 0.836 1.000 0.714 CB 1.279 8 residues pruned to eliminate duplicates R: 10 13.233 1.920 0.407 0.767 1.000 0.556 CB 1.288 10 residues pruned to eliminate duplicates S: 10 13.731 1.934 0.433 0.833 1.000 0.889 N 1.239 10 residues pruned to eliminate duplicates T: 12 10.315 1.847 0.549 0.657 0.818 0.545 N 1.148 13 residues pruned to eliminate duplicates U: 10 10.879 1.928 0.211 0.802 1.000 0.778 N 1.193 9 residues pruned to eliminate duplicates V: 8 13.604 2.083 0.479 0.780 1.000 0.286 CB 1.305 8 residues pruned to eliminate duplicates W: 9 7.352 1.767 0.263 0.494 0.875 0.625 CB 1.339 16 residues pruned to eliminate duplicates X: 6 6.248 1.706 0.135 0.720 1.000 0.800 CB 1.183 6 residues pruned to eliminate duplicates Y: 9 6.309 1.708 0.244 0.611 0.875 0.625 CB 1.080 9 residues pruned to eliminate duplicates Z: 10 7.473 1.742 0.188 0.549 0.889 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 6.647 1.756 0.183 0.636 1.000 0.750 CB 0.996 9 residues pruned to eliminate duplicates Z: 10 9.615 1.754 0.190 0.597 1.000 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 12 7.988 1.627 0.158 0.483 1.000 0.727 CB 1.300 12 residues pruned to eliminate duplicates 31 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 14 CC for partial structure against native data = 10.08 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.435, Connect. = 0.511 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.574 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.540, Connect. = 0.626 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.635 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.639 for dens.mod. cycle 6 = 0.300, Contrast = 0.528, Connect. = 0.644 for dens.mod. cycle 7 = 0.300, Contrast = 0.525, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.651 for dens.mod. cycle 9 = 0.300, Contrast = 0.520, Connect. = 0.653 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 526 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 78 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.253 1.920 0.330 0.802 0.900 0.700 CB 1.084 B: 10 13.994 2.080 0.301 0.800 1.000 0.778 N 1.326 10 residues pruned to eliminate duplicates C: 9 10.110 2.028 0.021 0.808 0.875 0.875 CB 1.508 9 residues pruned to eliminate duplicates D: 11 10.463 1.737 0.481 0.797 0.900 0.600 CB 1.102 11 residues pruned to eliminate duplicates E: 6 7.250 1.876 0.177 0.798 1.000 1.000 CB 1.132 F: 6 3.151 1.518 -0.277 0.603 1.000 0.600 CA 1.163 G: 11 8.658 1.706 0.048 0.860 1.000 1.000 CB 1.126 H: 6 5.106 1.250 0.591 0.798 1.000 0.400 C 0.884 I: 12 10.249 1.902 0.269 0.659 0.909 0.636 CB 1.215 11 residues pruned to eliminate duplicates J: 7 12.748 2.151 0.087 0.878 1.000 0.833 CB 1.615 7 residues pruned to eliminate duplicates K: 10 3.978 1.361 0.224 0.381 0.778 0.222 O 1.163 L: 11 9.963 1.755 0.076 0.803 1.000 0.600 CB 1.279 11 residues pruned to eliminate duplicates M: 11 6.362 1.710 0.057 0.571 0.900 0.800 CB 1.154 6 residues pruned to eliminate duplicates N: 8 6.194 1.909 0.170 0.860 1.000 1.000 CB 0.771 8 residues pruned to eliminate duplicates O: 6 3.649 1.799 -0.149 0.814 1.000 1.000 CB 0.812 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds P: 12 4.198 1.509 0.453 0.412 0.727 0.364 CB 0.870 Q: 7 5.176 1.455 0.866 0.452 1.000 0.500 N 0.818 7 residues pruned to eliminate duplicates R: 8 2.770 1.357 0.686 0.320 0.857 0.143 CB 0.651 8 residues pruned to eliminate duplicates S: 13 10.583 1.796 0.415 0.505 1.000 0.667 CB 1.196 13 residues pruned to eliminate duplicates T: 10 15.004 1.993 0.548 0.649 1.000 0.556 N 1.412 11 residues pruned to eliminate duplicates U: 10 11.901 1.891 0.372 0.839 0.889 0.778 CB 1.284 10 residues pruned to eliminate duplicates V: 10 11.529 1.971 0.419 0.705 0.889 0.556 N 1.283 10 residues pruned to eliminate duplicates W: 11 13.201 1.979 0.484 0.623 1.000 0.400 N 1.266 10 residues pruned to eliminate duplicates X: 9 16.333 2.083 0.365 0.810 1.000 0.750 CB 1.550 9 residues pruned to eliminate duplicates Y: 10 12.145 2.042 0.456 0.578 0.889 0.444 N 1.422 10 residues pruned to eliminate duplicates Z: 11 14.529 2.057 0.425 0.638 1.000 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 11 11.683 1.890 0.340 0.804 0.900 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 6 5.578 1.834 -0.049 0.774 1.000 1.000 CB 1.123 6 residues pruned to eliminate duplicates Z: 7 6.980 1.829 0.331 0.676 1.000 0.500 CB 0.996 8 residues pruned to eliminate duplicates 30 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 10 CC for partial structure against native data = 11.51 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.428, Connect. = 0.525 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.569 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.607 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.625 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.634 for dens.mod. cycle 5 = 0.300, Contrast = 0.529, Connect. = 0.641 for dens.mod. cycle 6 = 0.300, Contrast = 0.527, Connect. = 0.645 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.654 for dens.mod. cycle 9 = 0.300, Contrast = 0.520, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 545 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 71 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.223 2.027 0.288 0.726 0.875 0.750 CB 1.164 B: 7 9.844 1.796 0.705 0.871 1.000 0.500 CB 0.957 5 residues pruned to eliminate duplicates C: 6 10.645 1.807 0.216 0.776 1.000 0.800 CA 1.698 D: 6 2.135 1.360 0.335 0.295 0.800 0.400 CB 0.827 E: 11 8.578 1.863 0.465 0.757 0.900 0.600 CB 0.878 11 residues pruned to eliminate duplicates F: 12 10.120 1.882 0.440 0.749 0.818 0.455 CB 1.101 11 residues pruned to eliminate duplicates G: 9 5.327 1.645 0.706 0.380 0.750 0.250 CB 1.017 H: 12 9.529 1.951 0.036 0.567 1.000 0.455 N 1.333 11 residues pruned to eliminate duplicates I: 10 12.811 1.746 0.516 0.875 1.000 0.778 CB 1.174 J: 6 5.729 1.808 0.590 0.262 1.000 0.400 CB 1.169 K: 9 2.902 1.667 0.471 0.340 0.625 0.500 CB 0.797 L: 7 9.782 1.762 0.332 0.830 1.000 1.000 CB 1.279 M: 11 9.530 1.849 0.402 0.787 0.900 0.800 CB 1.003 20 residues pruned to eliminate duplicates N: 9 5.961 1.528 0.309 0.591 0.875 0.500 CB 1.103 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds O: 6 2.935 1.398 0.537 0.464 1.000 0.200 N 0.634 P: 6 11.420 1.838 0.785 0.627 1.000 0.400 CB 1.381 Q: 6 8.164 1.681 0.888 0.574 0.800 0.600 N 1.338 6 residues pruned to eliminate duplicates R: 11 14.659 2.034 0.285 0.763 0.900 0.500 CB 1.561 20 residues pruned to eliminate duplicates S: 9 8.609 2.067 -0.139 0.763 0.875 0.625 CB 1.548 9 residues pruned to eliminate duplicates T: 10 9.562 2.087 0.095 0.692 0.889 0.444 CB 1.316 10 residues pruned to eliminate duplicates U: 11 14.277 2.034 0.434 0.551 1.000 0.400 CB 1.473 11 residues pruned to eliminate duplicates V: 9 12.225 2.127 0.344 0.764 0.875 0.625 CB 1.367 9 residues pruned to eliminate duplicates W: 11 8.528 2.027 0.133 0.707 0.800 0.500 CB 1.216 11 residues pruned to eliminate duplicates X: 12 8.107 1.994 0.080 0.625 0.818 0.455 CB 1.233 12 residues pruned to eliminate duplicates Y: 12 10.821 2.026 0.226 0.545 0.909 0.545 CB 1.383 12 residues pruned to eliminate duplicates Z: 9 4.891 1.692 0.581 0.510 0.750 0.500 N 0.854 8 residues pruned to eliminate duplicates Z: 7 5.970 1.783 0.395 0.716 0.833 0.833 N 0.967 7 residues pruned to eliminate duplicates Z: 6 8.353 1.751 0.191 0.757 1.000 0.600 C 1.425 Z: 6 5.748 1.934 -0.009 0.560 0.800 0.600 O 1.582 12 residues pruned to eliminate duplicates Z: 6 2.380 1.785 0.131 0.227 0.600 0.200 N 1.209 12 residues pruned to eliminate duplicates Z: 11 4.822 1.708 0.170 0.471 0.700 0.700 N 1.123 11 residues pruned to eliminate duplicates 28 residues left after pruning, divided into chains as follows: A: 10 B: 18 CC for partial structure against native data = 8.13 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.427, Connect. = 0.525 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.559 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.603 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.618 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.632 for dens.mod. cycle 5 = 0.300, Contrast = 0.516, Connect. = 0.639 for dens.mod. cycle 6 = 0.300, Contrast = 0.513, Connect. = 0.646 for dens.mod. cycle 7 = 0.300, Contrast = 0.509, Connect. = 0.650 for dens.mod. cycle 8 = 0.300, Contrast = 0.507, Connect. = 0.653 for dens.mod. cycle 9 = 0.300, Contrast = 0.505, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 534 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 72 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.148 1.473 0.492 0.873 1.000 0.857 CB 0.394 B: 6 4.148 1.773 0.154 0.221 1.000 0.400 N 1.258 C: 6 4.855 1.679 0.762 0.509 1.000 0.600 CB 0.727 D: 6 3.093 1.355 0.602 0.339 0.800 0.400 O 0.949 E: 6 2.686 1.253 0.657 0.291 0.800 0.400 N 0.914 F: 8 7.166 1.731 0.217 0.852 1.000 0.857 CB 0.951 6 residues pruned to eliminate duplicates G: 7 4.234 1.540 0.337 0.393 0.833 0.333 N 1.128 H: 7 3.157 1.622 -0.283 0.770 0.833 0.833 CB 1.047 7 1.837 1.094 0.422 0.279 0.667 0.333 O 0.928 ? I: 8 2.910 1.319 0.596 0.214 0.714 0.286 C 1.025 J: 6 6.259 1.314 0.526 0.796 1.000 0.800 C 1.078 Using tripeptides from previous cycle as seeds K: 8 4.042 1.611 0.101 0.520 0.857 0.571 CB 0.985 L: 6 3.434 1.738 0.171 0.563 0.600 0.600 CB 1.183 14 residues pruned to eliminate duplicates M: 6 5.394 1.683 0.847 0.446 0.800 0.200 N 1.025 6 residues pruned to eliminate duplicates N: 6 6.784 1.612 1.215 0.583 0.800 0.400 N 0.981 O: 6 7.228 2.039 0.349 0.564 1.000 0.400 CB 1.105 P: 6 5.663 1.992 0.155 0.337 1.000 0.600 N 1.316 6 residues pruned to eliminate duplicates Q: 7 6.326 2.090 0.039 0.398 1.000 0.167 N 1.324 7 residues pruned to eliminate duplicates 8 1.722 1.449 0.104 0.335 0.857 0.286 N 0.569 ? R: 10 5.001 1.676 0.329 0.280 0.889 0.222 N 1.079 10 residues pruned to eliminate duplicates S: 6 4.770 1.644 0.225 0.539 1.000 0.400 N 1.019 5 residues pruned to eliminate duplicates T: 9 8.526 1.677 0.273 0.734 0.875 0.750 CA 1.307 9 residues pruned to eliminate duplicates U: 8 7.891 1.772 0.440 0.693 0.857 0.571 CA 1.143 8 residues pruned to eliminate duplicates V: 9 5.853 1.585 0.466 0.515 1.000 0.500 CB 0.877 9 residues pruned to eliminate duplicates W: 8 11.697 1.746 0.606 0.730 1.000 0.429 CB 1.281 10 residues pruned to eliminate duplicates 22 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 CC for partial structure against native data = 8.51 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.415, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.585 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.624 for dens.mod. cycle 3 = 0.300, Contrast = 0.525, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.523, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.522, Connect. = 0.651 for dens.mod. cycle 6 = 0.300, Contrast = 0.519, Connect. = 0.656 for dens.mod. cycle 7 = 0.300, Contrast = 0.516, Connect. = 0.658 for dens.mod. cycle 8 = 0.300, Contrast = 0.514, Connect. = 0.659 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.660 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 512 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 71 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.240 2.001 0.306 0.819 1.000 0.750 CB 1.358 B: 7 5.172 1.704 -0.062 0.568 1.000 0.833 CA 1.236 C: 7 4.480 1.639 -0.013 0.768 1.000 0.667 CB 0.892 D: 9 9.469 1.851 0.639 0.817 1.000 0.875 CB 0.838 8 residues pruned to eliminate duplicates 8 1.825 1.413 0.277 0.755 1.000 0.857 CB 0.305 ? E: 7 11.433 1.811 0.573 0.524 1.000 0.500 N 1.599 F: 9 9.462 1.798 0.113 0.783 1.000 0.625 N 1.304 8 residues pruned to eliminate duplicates G: 6 2.785 1.012 0.659 0.622 1.000 0.600 CB 0.661 H: 9 10.794 1.822 0.218 0.869 1.000 0.750 CB 1.256 7 residues pruned to eliminate duplicates I: 11 7.953 1.599 0.492 0.732 0.800 0.600 CB 1.070 9 residues pruned to eliminate duplicates J: 8 4.216 1.221 0.950 0.468 0.714 0.429 N 0.968 K: 7 2.674 1.256 0.376 0.610 1.000 0.667 CB 0.569 Using tripeptides from previous cycle as seeds L: 11 10.695 1.783 0.340 0.561 1.000 0.600 CB 1.334 8 residues pruned to eliminate duplicates M: 9 12.877 1.908 0.328 0.700 1.000 0.500 N 1.497 9 residues pruned to eliminate duplicates N: 8 9.991 1.940 0.270 0.633 1.000 0.429 N 1.352 8 residues pruned to eliminate duplicates O: 12 9.917 1.844 0.311 0.503 1.000 0.727 CB 1.234 12 residues pruned to eliminate duplicates P: 11 7.939 1.785 0.333 0.375 0.800 0.400 O 1.508 11 residues pruned to eliminate duplicates Q: 8 6.909 1.906 0.180 0.499 1.000 0.429 CB 1.162 7 residues pruned to eliminate duplicates R: 10 11.654 1.941 0.391 0.852 1.000 0.667 CB 1.064 10 residues pruned to eliminate duplicates S: 9 11.082 1.941 0.807 0.783 1.000 0.500 CB 0.871 9 residues pruned to eliminate duplicates T: 18 11.381 1.965 0.316 0.522 0.941 0.529 CB 1.109 18 residues pruned to eliminate duplicates U: 9 12.911 2.124 0.368 0.671 0.875 0.500 CB 1.534 9 residues pruned to eliminate duplicates V: 9 13.914 2.097 0.417 0.709 1.000 0.625 CB 1.369 9 residues pruned to eliminate duplicates W: 9 14.232 2.092 0.354 0.715 1.000 0.500 CB 1.463 9 residues pruned to eliminate duplicates X: 9 12.187 2.070 0.122 0.792 1.000 0.750 CB 1.435 9 residues pruned to eliminate duplicates 34 residues left after pruning, divided into chains as follows: A: 5 B: 11 C: 18 CC for partial structure against native data = 12.26 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.399, Connect. = 0.525 for dens.mod. cycle 1 = 0.300, Contrast = 0.478, Connect. = 0.577 for dens.mod. cycle 2 = 0.300, Contrast = 0.517, Connect. = 0.621 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.633 for dens.mod. cycle 4 = 0.300, Contrast = 0.515, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.513, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.511, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.509, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.508, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.507, Connect. = 0.659 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 569 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 67 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.315 2.074 0.069 0.768 1.000 1.000 N 1.521 B: 12 9.061 1.733 0.339 0.737 0.909 0.636 CB 1.046 C: 8 6.985 1.989 0.076 0.911 1.000 1.000 CB 0.874 8 residues pruned to eliminate duplicates D: 11 9.745 1.757 0.097 0.864 0.900 0.800 CA 1.303 12 residues pruned to eliminate duplicates E: 10 7.632 1.661 0.292 0.702 0.889 0.556 CB 1.109 F: 11 9.680 1.834 0.207 0.807 0.900 0.800 CB 1.176 10 residues pruned to eliminate duplicates G: 7 7.742 1.674 0.539 0.859 1.000 0.667 CB 0.903 H: 7 8.978 1.777 0.362 0.893 1.000 1.000 CB 1.088 7 residues pruned to eliminate duplicates I: 8 9.924 1.793 0.303 0.894 1.000 0.857 N 1.151 6 residues pruned to eliminate duplicates J: 8 3.523 1.426 0.534 0.565 0.714 0.286 CB 0.800 K: 7 4.511 1.442 0.377 0.648 0.833 0.500 CB 0.970 L: 9 2.666 1.369 0.724 0.191 0.625 0.375 CB 0.925 6 residues pruned to eliminate duplicates M: 9 7.592 1.592 0.617 0.862 0.875 0.750 N 0.875 9 residues pruned to eliminate duplicates N: 12 9.841 1.677 0.532 0.634 0.909 0.545 CB 1.121 12 residues pruned to eliminate duplicates O: 7 4.208 1.396 0.783 0.481 1.000 0.500 CB 0.704 7 residues pruned to eliminate duplicates P: 11 10.691 1.796 0.177 0.790 1.000 0.600 CB 1.240 11 residues pruned to eliminate duplicates Q: 6 4.386 1.121 0.540 0.741 1.000 0.600 N 0.916 R: 8 9.486 1.833 0.410 0.839 0.857 0.857 CB 1.209 8 residues pruned to eliminate duplicates S: 10 4.015 1.386 0.282 0.357 0.778 0.333 N 1.130 Using tripeptides from previous cycle as seeds T: 8 12.510 2.070 0.277 0.713 1.000 0.714 N 1.475 8 residues pruned to eliminate duplicates U: 10 16.801 1.889 0.549 0.695 1.000 0.667 N 1.601 14 residues pruned to eliminate duplicates V: 8 13.767 2.047 0.401 0.680 1.000 0.857 N 1.537 8 residues pruned to eliminate duplicates W: 11 7.631 1.938 0.414 0.410 0.700 0.300 CB 1.382 11 residues pruned to eliminate duplicates X: 11 13.661 2.004 0.486 0.523 1.000 0.400 CB 1.419 11 residues pruned to eliminate duplicates Y: 8 12.211 2.006 0.422 0.671 1.000 0.714 N 1.382 8 residues pruned to eliminate duplicates Z: 13 9.280 1.784 0.149 0.532 0.917 0.500 CB 1.381 13 residues pruned to eliminate duplicates Z: 11 13.330 1.999 0.344 0.635 1.000 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 10 10.188 1.944 0.137 0.548 0.889 0.556 N 1.649 10 residues pruned to eliminate duplicates Z: 10 6.672 1.891 0.208 0.436 0.778 0.111 N 1.337 Z: 7 6.542 2.053 0.271 0.491 0.833 0.333 CB 1.239 7 residues pruned to eliminate duplicates Z: 6 4.271 1.964 0.167 0.432 0.800 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 17 11.348 2.047 0.331 0.545 0.812 0.438 CB 1.226 20 residues pruned to eliminate duplicates Z: 6 3.976 1.807 0.186 0.464 1.000 0.400 CB 0.861 6 residues pruned to eliminate duplicates Z: 16 9.004 2.062 0.076 0.505 0.933 0.400 CB 1.117 16 residues pruned to eliminate duplicates Z: 12 9.030 1.997 0.297 0.572 0.818 0.364 CB 1.199 12 residues pruned to eliminate duplicates Z: 17 10.123 1.999 0.412 0.530 0.812 0.375 CB 1.071 17 residues pruned to eliminate duplicates Z: 23 10.465 1.837 0.302 0.501 0.909 0.273 CB 1.025 23 residues pruned to eliminate duplicates Z: 12 8.512 1.984 0.416 0.589 0.818 0.455 CB 1.026 12 residues pruned to eliminate duplicates Z: 18 12.886 2.054 0.403 0.585 0.824 0.588 CB 1.214 18 residues pruned to eliminate duplicates Z: 13 9.563 1.823 0.282 0.602 0.917 0.667 CB 1.170 13 residues pruned to eliminate duplicates Z: 17 12.794 2.047 0.324 0.543 0.938 0.438 CB 1.207 17 residues pruned to eliminate duplicates Z: 11 10.779 1.843 0.415 0.675 0.900 0.500 CB 1.236 11 residues pruned to eliminate duplicates Z: 9 13.886 2.093 0.410 0.838 1.000 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 18 10.603 1.962 0.242 0.588 0.824 0.353 CB 1.178 18 residues pruned to eliminate duplicates 38 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 19 CC for partial structure against native data = 13.32 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.397, Connect. = 0.532 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.581 for dens.mod. cycle 2 = 0.300, Contrast = 0.519, Connect. = 0.623 for dens.mod. cycle 3 = 0.300, Contrast = 0.520, Connect. = 0.635 for dens.mod. cycle 4 = 0.300, Contrast = 0.520, Connect. = 0.643 for dens.mod. cycle 5 = 0.300, Contrast = 0.518, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.516, Connect. = 0.649 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.512, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.511, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 559 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 67 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.661 1.628 0.435 0.435 1.000 0.833 CB 0.684 B: 11 9.023 1.700 0.257 0.724 0.900 0.800 CB 1.211 C: 11 12.417 1.805 0.324 0.707 1.000 0.700 N 1.361 D: 6 7.268 1.759 0.296 0.820 1.000 0.800 CB 1.081 E: 11 7.886 1.676 0.353 0.799 0.900 0.700 CB 0.941 11 residues pruned to eliminate duplicates F: 10 14.399 1.936 0.289 0.769 1.000 0.889 N 1.515 10 residues pruned to eliminate duplicates G: 6 5.610 1.649 0.333 0.753 0.800 0.400 CB 1.138 H: 9 12.414 1.888 0.287 0.897 1.000 0.875 CB 1.292 11 residues pruned to eliminate duplicates I: 10 8.983 1.703 0.287 0.852 0.889 0.667 CB 1.137 6 residues pruned to eliminate duplicates J: 6 4.675 1.301 0.914 0.850 1.000 0.800 N 0.622 K: 8 8.640 1.936 0.268 0.748 1.000 0.571 CB 1.066 8 residues pruned to eliminate duplicates L: 6 5.363 1.599 0.514 0.731 1.000 1.000 CB 0.804 6 residues pruned to eliminate duplicates M: 6 7.208 1.667 0.730 0.794 1.000 1.000 CB 0.864 N: 6 4.544 1.677 0.542 0.312 1.000 0.400 CB 0.968 O: 6 3.829 1.556 0.759 0.487 0.600 0.400 CB 1.057 Using tripeptides from previous cycle as seeds P: 6 5.535 1.597 0.556 0.296 1.000 0.600 CB 1.252 6 1.266 1.690 0.122 0.168 0.600 0.400 CB 0.745 ? Q: 9 16.412 2.042 0.466 0.729 1.000 0.500 N 1.577 9 residues pruned to eliminate duplicates R: 8 11.856 2.115 0.127 0.706 1.000 0.429 N 1.558 8 residues pruned to eliminate duplicates S: 10 17.480 1.964 0.568 0.729 1.000 0.667 N 1.540 12 residues pruned to eliminate duplicates T: 9 13.890 1.993 0.536 0.736 0.875 0.500 N 1.483 9 residues pruned to eliminate duplicates U: 12 12.770 1.843 0.360 0.631 1.000 0.727 N 1.359 12 residues pruned to eliminate duplicates V: 12 10.857 1.794 0.342 0.531 0.909 0.455 N 1.450 12 residues pruned to eliminate duplicates W: 12 9.692 1.882 0.322 0.561 0.818 0.364 CB 1.353 12 residues pruned to eliminate duplicates X: 10 14.889 1.977 0.453 0.735 0.889 0.667 N 1.574 10 residues pruned to eliminate duplicates Y: 8 6.086 2.068 0.257 0.400 0.714 0.429 N 1.376 Z: 10 8.439 1.862 0.458 0.500 1.000 0.222 CB 1.036 8 residues pruned to eliminate duplicates Z: 6 5.620 1.796 0.357 0.465 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 13 7.588 1.747 0.624 0.293 0.833 0.333 CB 1.168 16 residues pruned to eliminate duplicates Z: 7 5.624 1.715 0.432 0.475 1.000 0.333 CB 0.958 7 residues pruned to eliminate duplicates Z: 20 11.568 1.929 0.239 0.566 0.842 0.579 CB 1.237 22 residues pruned to eliminate duplicates Z: 13 13.498 1.842 0.626 0.638 0.917 0.583 CB 1.248 14 residues pruned to eliminate duplicates Z: 10 10.958 1.972 0.192 0.751 1.000 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 22 12.127 1.828 0.357 0.507 0.857 0.571 CB 1.236 22 residues pruned to eliminate duplicates Z: 18 13.358 2.037 0.292 0.518 0.941 0.471 CB 1.285 18 residues pruned to eliminate duplicates Z: 18 14.678 2.061 0.360 0.596 0.882 0.529 CB 1.313 18 residues pruned to eliminate duplicates Z: 17 14.302 2.029 0.376 0.593 0.875 0.438 CB 1.339 17 residues pruned to eliminate duplicates Z: 17 10.727 2.010 0.358 0.521 0.812 0.438 N 1.184 17 residues pruned to eliminate duplicates Z: 18 15.183 2.009 0.534 0.584 0.882 0.529 CB 1.249 18 residues pruned to eliminate duplicates Z: 20 10.642 1.924 0.434 0.481 0.789 0.474 CB 1.142 20 residues pruned to eliminate duplicates Z: 11 12.161 1.847 0.390 0.810 1.000 0.800 CB 1.143 11 residues pruned to eliminate duplicates 34 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 19 CC for partial structure against native data = 13.96 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.411, Connect. = 0.538 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.582 for dens.mod. cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.622 for dens.mod. cycle 3 = 0.300, Contrast = 0.515, Connect. = 0.633 for dens.mod. cycle 4 = 0.300, Contrast = 0.516, Connect. = 0.641 for dens.mod. cycle 5 = 0.300, Contrast = 0.513, Connect. = 0.644 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.652 for dens.mod. cycle 8 = 0.300, Contrast = 0.512, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.510, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 554 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 72 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.286 1.452 0.912 0.705 1.000 0.600 O 1.107 B: 12 8.438 1.710 0.149 0.837 0.818 0.727 CB 1.184 7 residues pruned to eliminate duplicates C: 8 9.359 1.975 0.446 0.871 1.000 0.857 CB 0.903 8 residues pruned to eliminate duplicates D: 10 11.307 1.975 0.115 0.866 0.889 0.889 CB 1.410 10 residues pruned to eliminate duplicates E: 7 4.787 1.653 0.093 0.820 1.000 0.833 CB 0.820 F: 10 8.928 1.787 0.134 0.811 1.000 0.556 CB 1.120 10 residues pruned to eliminate duplicates G: 10 9.280 1.771 0.147 0.740 1.000 0.667 CB 1.228 H: 6 3.668 1.651 0.158 0.648 1.000 0.800 CB 0.747 I: 6 3.843 1.655 -0.159 0.437 1.000 0.600 CB 1.318 J: 7 7.506 1.829 0.737 0.499 0.833 0.333 CB 1.158 K: 8 3.067 1.431 0.023 0.869 1.000 0.571 CB 0.578 5 residues pruned to eliminate duplicates L: 6 3.701 1.517 0.403 0.488 0.800 0.800 CB 0.984 M: 6 4.889 1.519 0.587 0.795 0.800 0.600 N 0.876 10 residues pruned to eliminate duplicates 6 1.783 1.468 -0.066 0.295 0.800 0.400 CB 0.914 ? N: 6 2.961 1.797 -0.186 0.872 1.000 1.000 CB 0.660 O: 9 10.796 1.739 0.489 0.899 0.875 0.750 N 1.204 12 residues pruned to eliminate duplicates P: 7 6.671 1.838 0.701 0.792 0.833 0.667 CB 0.809 7 residues pruned to eliminate duplicates Q: 8 6.347 1.686 0.473 0.500 1.000 0.429 CB 0.966 R: 8 9.417 2.028 0.073 0.850 1.000 0.857 CB 1.212 8 residues pruned to eliminate duplicates S: 8 2.930 1.400 0.281 0.318 0.714 0.571 C 1.057 6 1.796 1.389 -0.051 0.367 0.800 0.600 CB 0.878 ? T: 12 2.610 1.349 0.393 0.261 0.727 0.364 CB 0.756 12 residues pruned to eliminate duplicates U: 7 4.958 1.637 0.637 0.685 1.000 0.333 CB 0.637 7 residues pruned to eliminate duplicates V: 9 10.712 2.040 0.118 0.809 1.000 0.875 CB 1.269 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds W: 9 16.055 2.007 0.479 0.752 1.000 0.625 N 1.527 9 residues pruned to eliminate duplicates X: 11 13.433 1.820 0.546 0.674 1.000 0.400 N 1.286 10 residues pruned to eliminate duplicates Y: 9 17.226 2.015 0.502 0.727 1.000 0.625 N 1.641 11 residues pruned to eliminate duplicates Z: 12 10.568 1.647 0.340 0.651 1.000 0.364 CB 1.254 12 residues pruned to eliminate duplicates Z: 10 13.917 1.971 0.630 0.602 0.889 0.444 CB 1.473 10 residues pruned to eliminate duplicates Z: 9 17.412 2.088 0.590 0.604 1.000 0.750 N 1.680 9 residues pruned to eliminate duplicates Z: 9 16.292 2.056 0.409 0.706 1.000 0.875 N 1.649 9 residues pruned to eliminate duplicates Z: 6 2.711 1.738 0.231 0.696 0.400 0.200 N 1.185 6 residues pruned to eliminate duplicates Z: 7 7.797 2.139 0.162 0.399 1.000 0.500 CB 1.424 7 residues pruned to eliminate duplicates Z: 20 11.428 1.961 0.194 0.567 0.895 0.579 CB 1.173 19 residues pruned to eliminate duplicates Z: 14 12.181 1.797 0.522 0.651 0.923 0.692 CB 1.162 14 residues pruned to eliminate duplicates Z: 18 12.096 2.043 0.294 0.544 0.765 0.471 CB 1.391 18 residues pruned to eliminate duplicates Z: 12 12.769 1.745 0.411 0.810 1.000 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 11 10.228 1.762 0.234 0.798 1.000 0.700 CB 1.146 11 residues pruned to eliminate duplicates Z: 17 8.012 1.813 0.262 0.582 0.812 0.438 CB 0.996 17 residues pruned to eliminate duplicates Z: 19 12.324 1.965 0.387 0.562 0.833 0.500 CB 1.204 19 residues pruned to eliminate duplicates Z: 9 15.434 2.071 0.340 0.819 1.000 0.750 CB 1.491 9 residues pruned to eliminate duplicates Z: 9 14.387 2.057 0.166 0.850 1.000 0.875 CB 1.571 9 residues pruned to eliminate duplicates Z: 9 14.008 2.080 0.334 0.810 0.875 0.750 CB 1.557 9 residues pruned to eliminate duplicates Z: 12 10.835 1.806 0.473 0.752 1.000 0.545 CB 0.981 12 residues pruned to eliminate duplicates 33 residues left after pruning, divided into chains as follows: A: 5 B: 9 C: 19 CC for partial structure against native data = 12.84 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.430, Connect. = 0.533 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.578 for dens.mod. cycle 2 = 0.300, Contrast = 0.531, Connect. = 0.617 for dens.mod. cycle 3 = 0.300, Contrast = 0.525, Connect. = 0.628 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.637 for dens.mod. cycle 5 = 0.300, Contrast = 0.517, Connect. = 0.643 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.511, Connect. = 0.652 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.653 for dens.mod. cycle 9 = 0.300, Contrast = 0.506, Connect. = 0.654 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 534 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 81 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.502 1.795 0.251 0.891 1.000 0.875 CB 1.302 B: 7 4.191 1.571 0.272 0.866 0.833 0.833 N 0.752 C: 9 6.139 1.483 0.532 0.709 1.000 0.750 CB 0.790 D: 9 5.166 1.415 0.642 0.900 0.875 0.750 N 0.642 7 residues pruned to eliminate duplicates E: 9 9.768 1.648 0.469 0.876 1.000 0.750 N 1.037 8 residues pruned to eliminate duplicates 6 1.848 1.346 0.280 0.362 0.600 0.400 CB 0.927 ? Using tripeptides from previous cycle as seeds F: 7 4.746 1.569 0.355 0.544 0.833 0.667 CB 1.047 G: 7 12.876 1.969 0.455 0.798 1.000 1.000 CB 1.414 H: 8 12.627 1.937 0.452 0.675 1.000 0.714 CB 1.444 7 residues pruned to eliminate duplicates I: 7 8.252 1.791 0.368 0.572 1.000 0.333 CB 1.283 7 residues pruned to eliminate duplicates J: 7 11.769 1.749 0.869 0.577 1.000 0.167 C 1.364 6 residues pruned to eliminate duplicates K: 10 9.280 1.926 0.305 0.680 0.889 0.556 CB 1.173 10 residues pruned to eliminate duplicates L: 11 9.477 1.769 0.467 0.451 0.900 0.400 CB 1.349 11 residues pruned to eliminate duplicates M: 9 11.041 1.807 0.344 0.596 1.000 0.625 CB 1.466 8 residues pruned to eliminate duplicates N: 7 6.558 2.107 0.296 0.443 0.833 0.500 CB 1.247 O: 7 2.001 1.678 0.037 0.475 0.667 0.167 CB 0.723 4 residues pruned to eliminate duplicates P: 10 7.949 1.755 0.474 0.612 1.000 0.222 CB 0.921 10 residues pruned to eliminate duplicates Q: 7 3.463 1.762 -0.303 0.662 1.000 0.500 CB 0.991 7 residues pruned to eliminate duplicates R: 6 4.445 1.785 0.043 0.706 1.000 0.600 CB 0.885 6 residues pruned to eliminate duplicates S: 16 8.173 1.831 0.387 0.365 0.867 0.333 N 1.108 16 residues pruned to eliminate duplicates T: 9 7.953 1.673 0.265 0.751 0.875 0.750 N 1.214 9 residues pruned to eliminate duplicates U: 7 11.155 1.950 0.397 0.751 1.000 0.667 CB 1.337 7 residues pruned to eliminate duplicates V: 8 8.919 1.967 -0.068 0.845 1.000 0.714 CB 1.366 8 residues pruned to eliminate duplicates W: 8 10.099 1.943 0.049 0.865 1.000 0.714 CB 1.373 8 residues pruned to eliminate duplicates X: 8 11.288 1.960 0.100 0.839 1.000 0.857 CB 1.479 8 residues pruned to eliminate duplicates Y: 10 9.959 1.816 0.203 0.729 1.000 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 10 5.359 1.507 0.065 0.749 1.000 0.667 CB 0.892 10 residues pruned to eliminate duplicates 36 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 19 CC for partial structure against native data = 10.28 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.429, Connect. = 0.524 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.566 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.609 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.624 for dens.mod. cycle 4 = 0.300, Contrast = 0.527, Connect. = 0.634 for dens.mod. cycle 5 = 0.300, Contrast = 0.524, Connect. = 0.642 for dens.mod. cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.649 for dens.mod. cycle 7 = 0.300, Contrast = 0.521, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.519, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.518, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 560 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 76 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.095 1.751 0.564 0.423 0.857 0.571 CB 1.064 B: 7 5.256 1.724 0.452 0.764 0.833 0.667 N 0.814 C: 7 8.348 1.750 0.104 0.849 1.000 0.833 N 1.308 6 1.742 1.448 0.188 0.387 0.800 0.400 CB 0.637 ? D: 7 6.822 1.723 0.068 0.847 1.000 0.833 N 1.124 E: 7 5.544 1.929 0.011 0.820 1.000 1.000 CB 0.879 7 residues pruned to eliminate duplicates F: 7 3.984 1.695 0.478 0.721 0.833 0.500 N 0.638 7 residues pruned to eliminate duplicates G: 9 4.926 1.581 0.364 0.407 0.875 0.500 CB 1.018 H: 6 4.297 1.769 -0.253 0.555 1.000 0.800 CB 1.377 I: 6 5.596 2.017 -0.090 0.787 1.000 0.600 CB 1.060 7 residues pruned to eliminate duplicates J: 6 2.324 1.144 0.850 0.378 0.600 0.400 CB 0.932 K: 10 3.340 1.377 0.403 0.256 0.778 0.333 CB 0.980 L: 6 2.022 1.391 -0.042 0.715 1.000 0.600 CB 0.558 6 1.219 1.349 -0.026 0.404 0.600 0.400 CB 0.765 ? M: 6 2.969 1.364 0.480 0.329 0.800 0.200 CB 0.991 N: 6 2.638 1.194 0.334 0.472 0.800 0.800 O 0.953 O: 10 3.227 1.525 0.063 0.288 0.778 0.444 CB 1.083 7 residues pruned to eliminate duplicates P: 9 4.321 1.332 0.165 0.371 1.000 0.625 O 1.130 Using tripeptides from previous cycle as seeds Q: 6 3.444 1.722 -0.115 0.667 1.000 0.600 CB 0.866 12 residues pruned to eliminate duplicates R: 7 7.345 1.724 0.587 0.653 1.000 0.500 N 0.951 7 residues pruned to eliminate duplicates S: 8 11.413 1.783 0.334 0.755 1.000 0.714 CB 1.445 7 residues pruned to eliminate duplicates T: 6 11.686 1.805 0.574 0.645 1.000 0.400 CB 1.607 7 residues pruned to eliminate duplicates U: 8 10.932 1.769 0.306 0.712 1.000 0.857 N 1.476 8 residues pruned to eliminate duplicates V: 8 9.915 1.796 0.256 0.643 1.000 0.571 CA 1.454 8 residues pruned to eliminate duplicates W: 9 8.108 1.566 0.275 0.687 1.000 0.750 N 1.210 8 residues pruned to eliminate duplicates X: 6 5.063 1.601 0.736 0.710 0.800 0.400 CB 0.842 6 residues pruned to eliminate duplicates Y: 9 4.496 1.788 0.346 0.264 0.750 0.375 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 6.223 1.893 0.321 0.482 0.833 0.667 N 1.241 7 residues pruned to eliminate duplicates Z: 10 4.719 1.854 0.050 0.237 0.889 0.333 N 1.232 10 residues pruned to eliminate duplicates Z: 9 5.976 1.848 0.391 0.272 0.875 0.375 N 1.217 9 residues pruned to eliminate duplicates Z: 10 4.717 1.790 0.210 0.232 0.889 0.333 N 1.115 10 residues pruned to eliminate duplicates Z: 9 2.761 1.753 0.207 0.157 0.750 0.375 N 0.936 Z: 8 5.680 1.504 0.348 0.669 0.857 0.429 N 1.057 8 residues pruned to eliminate duplicates Z: 9 6.187 1.586 0.523 0.589 0.875 0.750 N 0.950 9 residues pruned to eliminate duplicates Z: 9 10.410 1.824 0.052 0.853 1.000 0.875 CB 1.417 7 residues pruned to eliminate duplicates Z: 8 9.579 1.950 0.043 0.849 1.000 0.857 CB 1.320 11 residues pruned to eliminate duplicates Z: 8 7.652 1.937 0.044 0.865 0.857 0.857 N 1.222 8 residues pruned to eliminate duplicates Z: 9 8.457 1.814 0.088 0.820 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 12 7.597 1.780 -0.052 0.642 1.000 0.636 CB 1.189 8 residues pruned to eliminate duplicates 34 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 8 D: 9 CC for partial structure against native data = 10.62 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.451, Connect. = 0.522 for dens.mod. cycle 1 = 0.300, Contrast = 0.529, Connect. = 0.566 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.605 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.618 for dens.mod. cycle 4 = 0.300, Contrast = 0.533, Connect. = 0.629 for dens.mod. cycle 5 = 0.300, Contrast = 0.528, Connect. = 0.635 for dens.mod. cycle 6 = 0.300, Contrast = 0.524, Connect. = 0.640 for dens.mod. cycle 7 = 0.300, Contrast = 0.522, Connect. = 0.645 for dens.mod. cycle 8 = 0.300, Contrast = 0.520, Connect. = 0.647 for dens.mod. cycle 9 = 0.300, Contrast = 0.519, Connect. = 0.650 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 560 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 82 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.079 1.716 0.415 0.501 0.800 0.800 CB 0.938 B: 8 8.626 1.738 0.177 0.819 1.000 0.857 CB 1.209 C: 6 8.176 1.749 0.570 0.583 1.000 0.600 CB 1.230 D: 7 8.468 1.913 0.204 0.846 1.000 1.000 CB 1.115 E: 11 5.290 1.654 0.315 0.430 0.900 0.500 CB 0.919 6 1.457 1.500 0.169 0.100 0.800 0.400 C 0.774 ? F: 6 2.546 1.479 0.306 0.436 0.800 0.800 CB 0.787 6 1.739 1.523 0.297 0.329 0.600 0.400 CB 0.792 ? G: 8 5.887 1.510 0.666 0.455 1.000 0.429 CB 0.926 H: 6 2.168 1.081 0.650 0.299 1.000 0.600 CB 0.680 I: 7 2.224 1.370 0.490 0.322 0.833 0.500 N 0.649 J: 7 2.273 1.343 0.469 0.246 0.667 0.500 O 0.945 K: 6 3.082 1.270 0.631 0.356 1.000 0.400 CB 0.777 L: 9 2.014 1.476 0.327 0.186 0.500 0.250 CB 1.060 Using tripeptides from previous cycle as seeds M: 7 5.569 1.507 0.324 0.479 1.000 0.667 CB 1.163 6 residues pruned to eliminate duplicates N: 6 3.253 1.687 0.551 0.636 1.000 0.600 CB 0.489 6 residues pruned to eliminate duplicates O: 10 5.379 1.744 0.256 0.452 0.889 0.333 CB 0.967 P: 8 10.255 1.910 0.088 0.695 1.000 0.571 CB 1.561 18 residues pruned to eliminate duplicates Q: 9 9.338 1.691 0.551 0.616 1.000 0.500 CB 1.127 10 residues pruned to eliminate duplicates R: 9 8.463 1.765 0.055 0.736 1.000 0.750 CB 1.300 10 residues pruned to eliminate duplicates S: 6 5.576 1.986 0.189 0.426 1.000 0.600 CB 1.140 6 residues pruned to eliminate duplicates T: 8 8.249 1.843 0.019 0.880 1.000 0.714 N 1.203 6 residues pruned to eliminate duplicates U: 9 8.190 1.675 0.381 0.846 0.750 0.500 CB 1.241 9 residues pruned to eliminate duplicates V: 6 5.450 1.687 0.168 0.740 1.000 0.600 N 0.997 6 residues pruned to eliminate duplicates W: 10 6.926 1.749 0.341 0.573 0.889 0.667 CB 1.032 6 residues pruned to eliminate duplicates X: 8 8.148 1.841 -0.042 0.861 1.000 0.714 CB 1.283 8 residues pruned to eliminate duplicates Y: 7 9.151 1.918 0.070 0.854 1.000 1.000 CB 1.345 7 residues pruned to eliminate duplicates 37 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 13 CC for partial structure against native data = 13.55 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.455, Connect. = 0.533 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.588 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.627 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.634 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.640 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.538, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.535, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.531, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 573 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 71 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.552 1.597 -0.156 0.687 0.800 0.400 N 0.892 B: 8 6.812 1.734 0.080 0.852 0.857 0.857 CB 1.187 C: 9 10.691 1.829 0.159 0.859 1.000 0.875 N 1.313 D: 6 3.579 1.774 0.684 0.383 0.800 0.600 CB 0.759 E: 9 9.535 1.850 0.087 0.852 1.000 0.625 CB 1.240 8 residues pruned to eliminate duplicates F: 6 2.974 1.417 0.287 0.414 1.000 0.800 CB 0.798 6 1.941 1.500 0.229 0.566 1.000 0.600 CB 0.442 ? 9 1.369 1.284 0.293 0.224 0.625 0.375 CB 0.644 ? G: 6 4.356 1.305 0.917 0.853 1.000 0.800 CB 0.576 H: 12 7.574 1.541 1.003 0.337 0.727 0.545 N 1.216 I: 8 2.793 1.167 0.293 0.397 0.857 0.429 N 0.910 J: 10 5.506 1.568 0.354 0.861 0.889 0.778 CB 0.715 10 residues pruned to eliminate duplicates K: 6 6.720 1.837 0.434 0.811 1.000 0.600 CB 0.871 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds L: 7 7.125 1.674 0.318 0.659 1.000 0.667 CB 1.137 4 residues pruned to eliminate duplicates M: 8 7.377 1.921 0.054 0.748 0.857 0.429 CB 1.287 N: 7 8.654 1.929 -0.021 0.718 1.000 0.833 CB 1.537 7 residues pruned to eliminate duplicates O: 7 6.943 1.890 -0.150 0.636 1.000 0.667 CB 1.553 7 residues pruned to eliminate duplicates P: 9 9.626 1.802 0.284 0.546 1.000 0.500 CB 1.406 9 residues pruned to eliminate duplicates Q: 8 8.404 1.775 0.311 0.614 1.000 0.714 CA 1.226 7 residues pruned to eliminate duplicates R: 8 7.718 1.775 0.366 0.591 0.857 0.571 CA 1.286 8 residues pruned to eliminate duplicates S: 6 4.644 2.019 -0.064 0.335 1.000 0.400 CB 1.315 6 residues pruned to eliminate duplicates T: 6 4.869 1.893 0.280 0.347 0.800 0.200 N 1.327 6 residues pruned to eliminate duplicates U: 6 6.542 1.950 0.335 0.552 0.800 0.600 CA 1.335 6 residues pruned to eliminate duplicates V: 8 5.388 1.653 0.451 0.511 0.857 0.429 CA 0.980 8 residues pruned to eliminate duplicates W: 7 5.848 1.880 0.215 0.634 1.000 0.667 CB 0.922 13 residues pruned to eliminate duplicates X: 9 9.707 1.845 0.324 0.739 1.000 0.625 N 1.133 9 residues pruned to eliminate duplicates Y: 9 9.454 1.834 0.048 0.880 1.000 0.875 N 1.260 9 residues pruned to eliminate duplicates Z: 9 10.132 1.866 0.171 0.828 1.000 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 10 7.625 1.791 0.458 0.540 0.889 0.444 CB 1.053 10 residues pruned to eliminate duplicates Z: 10 6.542 1.791 0.418 0.534 0.778 0.444 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 9.465 1.960 0.087 0.875 1.000 0.833 CB 1.320 10 residues pruned to eliminate duplicates Z: 9 10.815 1.908 0.062 0.857 1.000 0.875 N 1.391 9 residues pruned to eliminate duplicates Z: 9 7.587 1.872 -0.132 0.839 1.000 0.875 N 1.232 9 residues pruned to eliminate duplicates 40 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 9 E: 9 CC for partial structure against native data = 14.24 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.444, Connect. = 0.542 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.581 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.621 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.529, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.653 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 563 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 74 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.841 1.996 0.130 0.896 1.000 1.000 CB 1.146 B: 9 7.684 1.831 0.206 0.739 0.875 0.750 N 1.135 8 residues pruned to eliminate duplicates C: 9 12.938 1.897 0.403 0.894 1.000 1.000 N 1.233 8 residues pruned to eliminate duplicates D: 7 6.389 1.696 0.162 0.728 0.833 0.667 N 1.293 E: 7 6.440 1.804 -0.026 0.811 0.833 0.833 CB 1.371 7 residues pruned to eliminate duplicates F: 6 4.627 1.526 0.267 0.536 0.800 0.600 N 1.291 G: 6 4.325 1.672 0.290 0.490 0.800 0.600 CB 1.132 H: 8 3.656 1.653 -0.036 0.376 1.000 0.714 CB 0.991 I: 10 9.369 1.713 0.228 0.789 0.889 0.667 CB 1.295 7 residues pruned to eliminate duplicates J: 6 2.037 1.458 0.249 0.610 0.800 0.600 CB 0.563 K: 6 3.950 1.576 0.336 0.635 1.000 0.600 CB 0.739 8 residues pruned to eliminate duplicates L: 7 3.274 1.344 0.224 0.425 0.833 0.667 CB 1.054 M: 6 4.229 1.783 -0.082 0.629 1.000 1.000 CB 1.023 N: 7 2.642 1.370 0.169 0.505 1.000 0.833 CB 0.670 O: 11 3.580 1.545 0.193 0.357 0.900 0.600 CB 0.796 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds P: 6 4.233 1.717 0.406 0.347 0.800 0.400 CA 1.158 Q: 7 5.043 1.241 0.828 0.493 1.000 0.667 O 0.913 R: 6 2.690 1.283 0.634 0.362 1.000 0.400 N 0.666 4 residues pruned to eliminate duplicates S: 8 7.218 1.864 0.067 0.705 0.857 0.429 CB 1.327 T: 9 6.643 1.652 0.301 0.566 0.750 0.375 CB 1.367 9 residues pruned to eliminate duplicates U: 7 7.933 1.699 0.226 0.619 1.000 0.500 N 1.389 7 residues pruned to eliminate duplicates V: 8 13.074 2.044 0.340 0.823 0.857 0.714 CB 1.591 8 residues pruned to eliminate duplicates W: 6 8.040 1.966 0.137 0.640 1.000 0.600 N 1.412 6 residues pruned to eliminate duplicates X: 8 10.503 1.925 0.238 0.818 1.000 0.857 CB 1.264 8 residues pruned to eliminate duplicates Y: 9 9.254 1.819 0.512 0.591 1.000 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 9 7.538 1.811 0.771 0.691 0.750 0.500 N 0.930 9 residues pruned to eliminate duplicates Z: 8 6.777 1.884 0.008 0.707 1.000 0.857 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 7.427 1.825 0.019 0.713 0.875 0.750 N 1.330 9 residues pruned to eliminate duplicates 31 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 9 CC for partial structure against native data = 11.91 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.466, Connect. = 0.534 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.574 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.626 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.634 for dens.mod. cycle 5 = 0.300, Contrast = 0.543, Connect. = 0.639 for dens.mod. cycle 6 = 0.300, Contrast = 0.539, Connect. = 0.644 for dens.mod. cycle 7 = 0.300, Contrast = 0.538, Connect. = 0.647 for dens.mod. cycle 8 = 0.300, Contrast = 0.537, Connect. = 0.651 for dens.mod. cycle 9 = 0.300, Contrast = 0.535, Connect. = 0.652 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 548 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 64 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.756 1.617 -0.233 0.842 1.000 1.000 CB 1.080 B: 10 7.568 1.755 0.538 0.459 0.889 0.556 CB 1.097 C: 6 9.399 1.790 0.683 0.531 1.000 0.400 N 1.353 6 1.013 1.403 0.023 0.100 0.600 0.400 CB 0.877 ? D: 10 3.910 1.450 -0.085 0.759 1.000 0.778 CB 0.780 E: 6 4.031 1.250 0.480 0.435 1.000 0.400 CA 1.042 6 1.075 1.331 0.422 0.370 1.000 0.400 N 0.292 ? F: 9 3.348 1.081 0.665 0.301 1.000 0.750 CB 0.821 Using tripeptides from previous cycle as seeds G: 8 5.361 1.720 0.190 0.740 0.857 0.571 CB 0.932 8 residues pruned to eliminate duplicates H: 8 3.238 1.648 -0.237 0.402 1.000 0.429 CB 1.080 I: 7 2.824 1.549 0.029 0.672 1.000 0.500 CB 0.617 15 residues pruned to eliminate duplicates J: 8 5.791 1.561 0.219 0.682 0.857 0.571 CA 1.136 K: 7 5.568 1.529 0.628 0.822 1.000 0.833 CB 0.691 7 residues pruned to eliminate duplicates L: 7 6.832 1.529 0.337 0.783 1.000 0.667 CB 1.064 7 residues pruned to eliminate duplicates M: 8 8.035 1.675 0.346 0.813 1.000 0.857 CB 1.026 7 residues pruned to eliminate duplicates N: 6 6.937 1.836 0.482 0.798 1.000 1.000 CB 0.878 6 residues pruned to eliminate duplicates O: 7 10.234 1.892 0.285 0.839 1.000 1.000 N 1.283 8 residues pruned to eliminate duplicates 27 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 8 CC for partial structure against native data = 9.92 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.401, Connect. = 0.514 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.575 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.616 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.534, Connect. = 0.639 for dens.mod. cycle 5 = 0.300, Contrast = 0.535, Connect. = 0.646 for dens.mod. cycle 6 = 0.300, Contrast = 0.538, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.539, Connect. = 0.654 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.657 for dens.mod. cycle 9 = 0.300, Contrast = 0.538, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 544 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 63 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.393 2.043 0.451 0.784 1.000 0.600 N 1.338 B: 8 6.282 1.770 0.117 0.848 1.000 0.857 N 0.891 8 residues pruned to eliminate duplicates C: 8 4.248 1.632 -0.162 0.479 1.000 0.429 CB 1.199 D: 8 8.258 1.754 0.467 0.824 0.857 0.571 CB 1.069 E: 8 5.512 1.688 0.645 0.331 0.857 0.429 CB 1.053 F: 7 5.210 1.993 0.294 0.588 1.000 0.333 CB 0.758 G: 8 5.637 1.911 0.375 0.631 0.714 0.429 CB 1.004 7 residues pruned to eliminate duplicates H: 6 2.051 1.330 0.029 0.540 0.600 0.400 C 1.074 I: 6 3.606 1.415 0.579 0.361 0.800 0.600 O 1.049 J: 18 5.507 1.505 0.199 0.537 0.941 0.765 CB 0.759 14 residues pruned to eliminate duplicates K: 6 2.938 1.422 0.672 0.292 0.800 0.600 CB 0.872 Using tripeptides from previous cycle as seeds L: 10 5.812 1.615 0.454 0.266 1.000 0.667 CB 1.077 M: 7 3.649 1.636 0.412 0.411 0.833 0.667 CB 0.849 7 residues pruned to eliminate duplicates N: 9 6.386 1.652 0.391 0.353 1.000 0.625 CB 1.152 10 residues pruned to eliminate duplicates O: 6 5.650 1.591 0.694 0.328 1.000 0.800 CB 1.133 6 residues pruned to eliminate duplicates P: 6 5.875 1.690 0.595 0.390 1.000 0.800 CB 1.094 6 residues pruned to eliminate duplicates Q: 8 6.940 1.852 0.247 0.480 0.857 0.429 N 1.353 7 residues pruned to eliminate duplicates R: 6 6.932 1.943 0.515 0.576 0.800 0.400 N 1.223 6 residues pruned to eliminate duplicates S: 10 6.831 2.122 0.315 0.372 0.778 0.111 CB 1.203 16 residues pruned to eliminate duplicates T: 9 7.024 1.885 0.604 0.422 0.750 0.375 CB 1.187 9 residues pruned to eliminate duplicates U: 9 8.611 2.070 0.566 0.352 0.875 0.125 CB 1.259 9 residues pruned to eliminate duplicates V: 11 5.943 1.875 0.663 0.302 0.700 0.300 CB 1.073 11 residues pruned to eliminate duplicates W: 10 9.940 2.087 0.389 0.370 1.000 0.111 CB 1.313 10 residues pruned to eliminate duplicates X: 7 8.469 1.947 0.199 0.871 1.000 1.000 N 1.080 6 residues pruned to eliminate duplicates Y: 8 8.750 1.803 0.243 0.841 1.000 0.714 CB 1.101 8 residues pruned to eliminate duplicates Z: 6 4.815 1.719 0.534 0.481 0.800 0.600 N 1.041 6 residues pruned to eliminate duplicates Z: 9 6.325 1.862 -0.045 0.739 0.875 0.500 N 1.160 9 residues pruned to eliminate duplicates Z: 6 10.085 2.052 0.237 0.805 1.000 0.600 N 1.362 6 residues pruned to eliminate duplicates Z: 8 9.290 1.828 0.539 0.781 1.000 0.857 N 0.975 8 residues pruned to eliminate duplicates 27 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 7 CC for partial structure against native data = 11.22 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.432, Connect. = 0.526 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.586 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.637 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.644 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.531, Connect. = 0.653 for dens.mod. cycle 7 = 0.300, Contrast = 0.529, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.528, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.526, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 537 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 69 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.071 1.914 0.403 0.890 1.000 1.000 CB 1.425 B: 8 6.846 1.772 0.050 0.825 1.000 1.000 N 1.050 8 residues pruned to eliminate duplicates C: 10 8.781 1.828 0.378 0.590 0.889 0.556 CB 1.200 D: 8 11.090 1.838 0.433 0.790 1.000 0.857 CB 1.234 8 residues pruned to eliminate duplicates E: 9 4.002 1.413 0.556 0.498 0.875 0.500 N 0.737 F: 6 4.254 1.490 0.631 0.414 0.800 0.800 CA 1.071 G: 6 4.146 1.170 0.902 0.556 0.800 0.600 C 0.986 H: 6 7.152 1.683 0.545 0.705 1.000 0.800 CB 1.021 I: 7 2.220 1.353 0.003 0.623 0.833 0.667 CB 0.713 J: 6 5.390 1.459 0.257 0.571 1.000 0.600 N 1.227 6 1.905 1.055 0.748 0.595 1.000 0.600 CB 0.422 ? 6 0.837 1.225 0.193 0.371 0.400 0.400 CB 0.735 ? Using tripeptides from previous cycle as seeds K: 6 2.502 1.519 0.536 0.299 0.800 0.800 CB 0.750 L: 8 5.300 1.560 0.315 0.419 1.000 0.571 O 1.062 6 residues pruned to eliminate duplicates M: 7 4.588 1.618 0.058 0.452 1.000 0.500 CB 1.149 6 residues pruned to eliminate duplicates N: 7 5.829 1.712 0.487 0.449 0.833 0.333 CB 1.182 7 residues pruned to eliminate duplicates O: 10 7.386 2.035 0.352 0.310 0.889 0.222 CB 1.242 10 residues pruned to eliminate duplicates P: 10 7.445 2.048 0.699 0.342 0.667 0.222 CB 1.271 11 residues pruned to eliminate duplicates Q: 9 4.269 1.980 0.453 0.300 0.625 0.250 CB 1.049 9 residues pruned to eliminate duplicates R: 10 8.152 2.029 0.434 0.346 0.889 0.111 CB 1.242 10 residues pruned to eliminate duplicates S: 10 6.322 2.028 0.326 0.269 0.778 0.111 CB 1.311 9 residues pruned to eliminate duplicates T: 7 11.368 2.136 0.165 0.797 1.000 0.833 N 1.438 7 residues pruned to eliminate duplicates U: 7 9.800 1.906 0.482 0.770 1.000 1.000 N 1.115 7 residues pruned to eliminate duplicates V: 8 10.552 1.935 0.228 0.825 1.000 1.000 N 1.266 8 residues pruned to eliminate duplicates W: 9 10.744 1.908 0.390 0.539 1.000 0.875 CB 1.378 9 residues pruned to eliminate duplicates X: 7 13.681 2.141 0.158 0.862 1.000 1.000 N 1.653 7 residues pruned to eliminate duplicates 24 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 CC for partial structure against native data = 9.86 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.431, Connect. = 0.519 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.583 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.624 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.634 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.645 for dens.mod. cycle 5 = 0.300, Contrast = 0.544, Connect. = 0.650 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.654 for dens.mod. cycle 7 = 0.300, Contrast = 0.540, Connect. = 0.658 for dens.mod. cycle 8 = 0.300, Contrast = 0.536, Connect. = 0.660 for dens.mod. cycle 9 = 0.300, Contrast = 0.537, Connect. = 0.661 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.87 - 4.56 - 3.96 - 3.58 - 3.32 - 3.11 - 2.95 - 2.81 - 2.70 - 2.60 0.609 0.562 0.601 0.614 0.682 0.721 0.654 0.584 0.656 0.590 0.759 0.693 0.728 0.755 0.850 0.885 0.833 0.749 0.846 0.784 N 535 543 533 546 520 549 535 561 518 510 Estimated mean FOM = 0.627 Pseudo-free CC = 65.17 % Best trace (cycle 1 with CC 22.26%) was saved as ./1vjf-2.6-parrot-noncs/1vjf-2.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 3.2 - FFTs and peak-searches 7.1 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 1041.4 - Tripeptide search 1482.7 - Chain tracing 0.0 - NCS analysis 4.7 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:03:14 Total time: 2539.84 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 42.54 Used memory is bytes: 16714480