null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:44:40 on 15 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: ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.ins Phases from ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phi Native data from ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.hkl Listing output to ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.lst Phases output to ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phs Poly-Ala trace output to ./1vkz-2.9-parrot-noncs/1vkz-2.9-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 1 21 1 Allowed origin shift code: 2 17875 Reflections read from file ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.phi 17875 Reflections read from file ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.hkl 17875 Unique data, highest resolution = 2.900 Angstroms Anisotropic scaling: intensities multiplied by 0.000008h^2 +0.000623k^2 -0.000357l^2 +0.000000kl -0.000406hl +0.000000hk 538 Reflections with d > 3.100 and 0 in range 3.100 > d > 2.900 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 45 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.874 = 0.300, Contrast = 0.377, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.452, Connect. = 0.652 for dens.mod. cycle 2 = 0.300, Contrast = 0.511, Connect. = 0.677 for dens.mod. cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.687 for dens.mod. cycle 4 = 0.300, Contrast = 0.529, Connect. = 0.691 for dens.mod. cycle 5 = 0.300, Contrast = 0.533, Connect. = 0.695 for dens.mod. cycle 6 = 0.300, Contrast = 0.535, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.537, Connect. = 0.699 for dens.mod. cycle 8 = 0.300, Contrast = 0.538, Connect. = 0.700 for dens.mod. cycle 9 = 0.300, Contrast = 0.539, Connect. = 0.702 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1751 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 420 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.484 1.502 0.511 0.247 0.778 0.556 O 1.134 B: 7 2.396 1.430 0.623 0.359 0.500 0.333 N 0.981 C: 6 7.645 1.631 1.032 0.474 1.000 0.800 CB 1.059 D: 12 5.626 1.347 0.653 0.625 0.727 0.455 O 0.931 E: 7 5.836 1.579 0.119 0.774 0.833 0.667 O 1.270 F: 8 8.458 1.651 0.465 0.849 1.000 0.857 CB 0.980 G: 11 8.506 1.397 0.754 0.751 0.900 0.500 O 0.975 H: 6 12.861 1.740 0.857 0.787 1.000 0.800 CB 1.384 I: 10 5.767 1.572 0.583 0.537 0.889 0.778 CB 0.839 J: 12 5.747 1.446 0.417 0.455 0.909 0.636 CB 0.974 K: 9 6.269 1.586 0.345 0.527 1.000 0.625 CB 1.012 L: 9 8.206 1.542 0.551 0.805 0.875 0.875 O 1.063 7 residues pruned to eliminate duplicates M: 8 6.432 1.500 0.220 0.850 1.000 0.857 CB 0.983 8 residues pruned to eliminate duplicates N: 6 2.367 1.607 0.154 0.429 0.600 0.400 CB 1.023 O: 11 13.290 1.671 0.782 0.902 1.000 0.900 CB 1.007 8 residues pruned to eliminate duplicates P: 8 10.463 1.444 0.644 0.841 1.000 0.857 N 1.242 Q: 8 2.826 1.449 0.329 0.425 0.571 0.571 N 1.050 R: 14 16.344 1.700 0.551 0.702 0.923 0.923 O 1.549 17 residues pruned to eliminate duplicates S: 7 3.121 1.453 0.244 0.574 0.667 0.333 N 0.985 T: 9 3.273 1.282 0.497 0.390 0.625 0.500 CB 1.084 6 1.421 1.560 -0.114 0.324 0.600 0.400 O 0.930 ? U: 7 7.070 1.377 0.731 0.862 1.000 0.667 O 0.889 V: 8 2.855 1.438 -0.010 0.353 0.857 0.429 CB 1.037 W: 11 5.978 1.557 0.329 0.524 0.800 0.700 O 1.116 X: 9 3.919 1.405 0.220 0.247 1.000 0.500 CB 1.081 Y: 12 4.708 1.656 0.281 0.442 0.818 0.636 CB 0.868 9 residues pruned to eliminate duplicates Z: 9 6.004 1.607 0.329 0.603 0.875 0.375 CB 1.030 Z: 9 6.152 1.474 0.743 0.779 1.000 0.625 CB 0.662 Z: 14 14.141 1.590 0.496 0.920 1.000 0.923 O 1.161 8 residues pruned to eliminate duplicates Z: 21 7.998 1.524 0.178 0.523 0.900 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 14 9.377 1.492 0.823 0.881 0.846 0.692 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 4.084 1.323 0.256 0.664 0.833 0.500 N 1.034 Z: 7 4.027 1.613 0.287 0.462 0.667 0.500 CB 1.235 7 residues pruned to eliminate duplicates Z: 8 3.052 1.393 0.416 0.481 0.714 0.714 N 0.834 Z: 15 19.360 1.583 0.823 0.906 1.000 0.857 O 1.275 15 residues pruned to eliminate duplicates Z: 6 5.026 1.643 0.561 0.432 0.800 0.400 N 1.176 Z: 8 3.770 1.511 0.321 0.317 0.857 0.571 CB 1.019 Z: 18 19.093 1.594 0.572 0.897 1.000 0.941 O 1.323 18 residues pruned to eliminate duplicates Z: 17 6.396 1.503 0.152 0.512 0.938 0.500 CB 0.974 Z: 8 2.674 1.528 0.116 0.317 0.714 0.286 CB 1.015 Z: 9 4.878 1.475 0.005 0.661 1.000 0.750 CB 1.002 Z: 6 2.861 1.467 0.145 0.289 0.800 0.600 CB 1.207 7 1.565 1.186 0.789 0.325 0.500 0.333 CB 0.730 ? Z: 6 15.980 1.735 1.065 0.821 1.000 0.800 N 1.510 Z: 8 9.413 1.625 0.802 0.822 1.000 0.714 CB 0.919 Z: 8 5.657 1.504 0.651 0.732 1.000 0.714 CB 0.699 Z: 13 11.976 1.589 0.748 0.544 0.917 0.500 N 1.301 Z: 6 5.970 1.468 0.406 0.737 0.800 0.800 N 1.308 6 residues pruned to eliminate duplicates Z: 8 6.810 1.673 0.582 0.467 0.857 0.714 CB 1.173 Z: 6 3.721 1.474 0.398 0.503 0.800 0.600 CB 1.006 Z: 9 4.824 1.616 0.623 0.636 0.625 0.375 CB 0.916 Z: 13 6.335 1.575 0.159 0.575 0.833 0.583 CB 1.119 Z: 10 5.322 1.598 0.291 0.418 0.778 0.444 N 1.204 10 residues pruned to eliminate duplicates Z: 8 2.638 1.249 0.594 0.294 0.857 0.429 CB 0.736 Z: 10 5.222 1.476 0.147 0.732 0.778 0.556 O 1.073 10 residues pruned to eliminate duplicates Z: 18 15.373 1.514 0.695 0.831 0.882 0.471 CB 1.237 18 residues pruned to eliminate duplicates Z: 11 5.211 1.406 0.360 0.358 1.000 0.600 CB 1.004 Z: 6 3.679 1.467 0.108 0.663 0.800 0.600 O 1.088 Z: 8 5.017 1.289 0.435 0.751 1.000 0.857 N 0.819 8 residues pruned to eliminate duplicates Z: 10 6.306 1.354 0.592 0.774 0.889 0.556 CB 0.861 Z: 7 7.390 1.558 0.358 0.843 1.000 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 7 2.997 1.309 0.779 0.308 0.667 0.333 CB 0.975 Z: 8 2.391 1.522 0.356 0.628 0.857 0.571 CB 0.453 Z: 6 2.195 1.381 0.330 0.100 0.800 0.400 CB 1.113 Z: 14 5.239 1.416 0.209 0.479 0.846 0.538 CB 1.024 14 residues pruned to eliminate duplicates Z: 8 4.789 1.363 0.718 0.469 0.714 0.714 CB 1.116 Z: 6 4.323 1.385 0.344 0.543 1.000 0.600 CB 0.995 Z: 11 4.897 1.438 0.380 0.372 0.900 0.400 CB 0.995 Z: 6 2.672 1.588 -0.103 0.357 0.800 0.400 O 1.225 6 residues pruned to eliminate duplicates Z: 7 3.588 1.468 0.408 0.352 0.833 0.500 CB 0.997 Z: 8 2.718 1.274 0.619 0.365 0.857 0.286 CB 0.672 Z: 8 5.492 1.417 0.626 0.435 0.857 0.714 N 1.123 19 residues pruned to eliminate duplicates Z: 7 5.873 1.629 0.208 0.775 1.000 1.000 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 6.962 1.575 0.547 0.520 1.000 0.571 CB 1.059 8 residues pruned to eliminate duplicates Z: 9 10.924 1.607 0.572 0.845 0.875 0.375 CB 1.299 Z: 6 3.969 1.571 0.167 0.716 0.600 0.400 CB 1.327 6 residues pruned to eliminate duplicates Z: 10 5.444 1.405 0.920 0.457 0.778 0.556 CB 0.904 Z: 12 10.399 1.561 0.499 0.828 1.000 0.545 O 1.009 12 residues pruned to eliminate duplicates Z: 12 8.377 1.415 0.588 0.801 0.818 0.364 N 1.056 12 residues pruned to eliminate duplicates Z: 6 3.878 1.387 0.380 0.856 0.800 0.600 CB 0.835 Z: 10 4.444 1.581 0.399 0.435 0.889 0.444 CB 0.805 10 residues pruned to eliminate duplicates Z: 6 4.605 1.216 0.340 0.827 1.000 0.800 N 0.953 7 1.655 1.317 0.097 0.245 0.833 0.500 CB 0.753 ? Z: 8 3.733 1.319 0.723 0.410 0.714 0.571 O 0.955 Z: 9 2.436 1.539 0.498 0.188 0.500 0.250 CB 1.086 Z: 9 5.837 1.519 0.230 0.750 0.875 0.625 CB 1.009 10 residues pruned to eliminate duplicates Z: 10 3.919 1.417 0.310 0.481 0.778 0.667 CB 0.922 4 residues pruned to eliminate duplicates Z: 10 7.280 1.403 0.536 0.853 0.889 0.556 N 0.936 9 residues pruned to eliminate duplicates Z: 7 3.899 1.555 0.301 0.373 0.833 0.667 O 1.081 Z: 10 13.927 1.604 0.645 0.872 1.000 0.889 CB 1.283 10 residues pruned to eliminate duplicates Z: 8 6.594 1.661 0.478 0.433 0.857 0.429 N 1.270 8 residues pruned to eliminate duplicates Z: 7 3.161 1.414 0.519 0.635 1.000 0.667 CB 0.530 Z: 8 4.403 1.382 0.477 0.493 0.714 0.571 O 1.149 Z: 10 11.866 1.483 0.956 0.888 1.000 0.778 CB 0.983 Z: 6 2.749 1.375 0.101 0.382 0.800 0.400 O 1.151 Z: 17 14.809 1.546 0.795 0.858 1.000 0.688 CB 0.982 17 residues pruned to eliminate duplicates Z: 11 7.204 1.641 0.179 0.571 0.800 0.700 CB 1.375 11 residues pruned to eliminate duplicates Z: 10 5.115 1.562 0.403 0.505 0.889 0.444 CB 0.871 10 residues pruned to eliminate duplicates Z: 8 3.239 1.530 0.164 0.494 0.857 0.714 CB 0.807 5 residues pruned to eliminate duplicates Z: 8 2.136 1.529 -0.003 0.479 0.714 0.429 CB 0.757 7 residues pruned to eliminate duplicates Z: 9 5.686 1.381 0.994 0.548 0.750 0.375 CB 0.929 Z: 8 6.385 1.570 0.676 0.574 0.714 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 3.004 1.454 0.956 0.446 0.600 0.600 CB 0.832 Z: 8 7.082 1.558 0.284 0.798 1.000 0.714 CB 1.031 Z: 12 5.730 1.505 0.360 0.533 0.909 0.727 CB 0.898 Z: 9 4.954 1.416 0.540 0.398 0.750 0.500 CB 1.192 Z: 6 3.194 1.416 0.477 0.491 0.800 0.800 O 0.862 6 residues pruned to eliminate duplicates Z: 16 9.788 1.502 0.625 0.594 0.867 0.600 CB 1.092 16 residues pruned to eliminate duplicates Z: 10 7.971 1.516 0.756 0.450 0.889 0.556 N 1.183 Z: 12 6.870 1.513 0.277 0.844 1.000 0.818 CB 0.798 9 residues pruned to eliminate duplicates Z: 10 6.914 1.605 0.637 0.514 0.778 0.667 CB 1.112 Z: 6 4.426 1.320 0.255 0.558 1.000 0.800 CB 1.129 Z: 8 4.738 1.358 0.500 0.695 0.857 0.429 O 0.858 7 residues pruned to eliminate duplicates Z: 6 3.641 1.478 0.172 0.619 0.800 0.600 CB 1.050 Z: 9 11.352 1.565 0.608 0.861 1.000 0.875 O 1.172 9 residues pruned to eliminate duplicates 6 1.874 1.339 0.607 0.279 0.600 0.400 N 0.833 ? Z: 6 3.227 1.111 0.265 0.645 1.000 0.800 O 0.897 Z: 6 2.056 1.392 0.190 0.537 1.000 0.400 CB 0.535 Z: 20 6.667 1.480 0.488 0.480 0.737 0.474 CB 0.962 11 residues pruned to eliminate duplicates Z: 7 3.202 1.342 0.467 0.344 1.000 0.667 N 0.787 7 residues pruned to eliminate duplicates Z: 8 7.592 1.572 0.710 0.548 0.857 0.714 N 1.188 14 residues pruned to eliminate duplicates Z: 6 4.265 1.357 0.689 0.497 0.800 0.600 CB 1.043 Z: 7 9.620 1.469 0.842 0.808 1.000 0.833 O 1.110 7 residues pruned to eliminate duplicates 7 1.633 1.261 0.624 0.327 0.500 0.500 N 0.787 ? Z: 6 3.568 1.603 0.178 0.236 1.000 0.600 N 1.148 Z: 6 3.107 1.446 0.159 0.430 0.800 0.600 C 1.115 Z: 6 4.376 1.506 0.469 0.797 1.000 0.800 CB 0.682 Z: 8 5.949 1.510 0.205 0.730 1.000 0.714 CB 1.005 Z: 7 2.664 1.334 0.372 0.345 0.833 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 19 7.980 1.511 0.595 0.847 0.667 0.389 CB 0.868 19 residues pruned to eliminate duplicates Z: 13 4.097 1.461 0.323 0.421 0.667 0.417 CB 0.996 13 residues pruned to eliminate duplicates Z: 6 3.238 1.207 0.497 0.473 1.000 0.800 N 0.824 Z: 13 13.626 1.487 0.836 0.834 1.000 0.750 CB 1.080 14 residues pruned to eliminate duplicates Z: 7 3.106 1.386 0.076 0.543 1.000 0.667 CB 0.815 6 residues pruned to eliminate duplicates 375 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 6 D: 8 E: 7 F: 8 G: 6 H: 21 I: 7 J: 6 K: 6 L: 8 M: 8 N: 11 O: 9 P: 10 Q: 8 R: 7 S: 6 T: 6 U: 10 V: 14 W: 17 X: 6 Y: 6 Z: 21 Z: 10 Z: 12 Z: 10 Z: 6 Z: 21 Z: 8 Z: 6 Z: 8 Z: 14 Z: 28 Z: 7 CC for partial structure against native data = 41.66 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.382, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.468, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.562, Connect. = 0.683 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.688 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.691 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.694 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1911 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 376 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.879 1.804 0.472 0.706 1.000 0.750 CB 1.422 B: 6 2.349 1.398 0.490 0.278 0.600 0.400 N 1.080 C: 8 7.123 1.680 0.752 0.476 1.000 0.429 N 0.937 D: 7 5.835 1.719 0.367 0.459 0.833 0.333 N 1.270 E: 6 2.364 1.488 0.607 0.358 0.600 0.400 N 0.859 F: 9 8.345 1.709 0.334 0.874 1.000 0.875 CB 0.942 G: 16 7.968 1.786 0.141 0.486 0.800 0.733 CB 1.279 H: 19 18.598 1.692 0.520 0.882 1.000 0.833 O 1.233 4 residues pruned to eliminate duplicates I: 9 9.109 1.642 0.975 0.500 0.750 0.500 CB 1.323 9 residues pruned to eliminate duplicates J: 8 7.310 1.677 0.237 0.539 1.000 0.857 O 1.282 K: 18 18.704 1.685 0.607 0.907 0.941 0.882 O 1.264 18 residues pruned to eliminate duplicates L: 10 6.178 1.632 0.243 0.776 0.889 0.778 CB 0.896 M: 9 4.990 1.714 0.065 0.584 0.750 0.750 CB 1.189 N: 7 6.743 1.713 0.439 0.562 0.833 0.500 CB 1.262 O: 18 14.446 1.710 0.458 0.906 1.000 0.941 O 1.000 18 residues pruned to eliminate duplicates P: 9 7.040 1.571 0.718 0.538 0.875 0.625 CB 1.015 Q: 7 7.479 1.657 0.679 0.597 0.833 0.833 CB 1.201 R: 6 9.245 1.830 0.434 0.527 1.000 0.600 N 1.533 7 residues pruned to eliminate duplicates S: 7 7.681 1.776 0.324 0.903 1.000 1.000 CB 0.951 T: 17 17.451 1.739 0.589 0.910 0.875 0.375 CB 1.280 17 residues pruned to eliminate duplicates U: 12 9.431 1.665 0.454 0.675 0.818 0.727 CB 1.222 9 residues pruned to eliminate duplicates V: 10 3.484 1.641 -0.060 0.546 0.889 0.556 CB 0.809 W: 7 12.298 1.880 0.414 0.901 1.000 1.000 CB 1.347 X: 12 9.402 1.626 0.717 0.814 0.818 0.636 CB 0.944 9 residues pruned to eliminate duplicates 6 1.863 1.456 -0.023 0.410 0.600 0.400 CB 1.073 ? Y: 10 8.562 1.638 0.615 0.579 0.889 0.667 CB 1.125 7 residues pruned to eliminate duplicates Z: 9 8.415 1.764 0.140 0.859 1.000 0.750 O 1.089 Z: 13 7.789 1.642 0.305 0.588 0.833 0.583 CB 1.158 Z: 9 11.493 1.761 0.327 0.740 1.000 0.625 CB 1.402 Z: 7 6.330 1.629 1.148 0.503 0.667 0.500 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 7.348 1.829 0.470 0.604 0.800 0.800 CB 1.384 Z: 18 14.439 1.744 0.504 0.901 1.000 0.824 CB 0.953 8 residues pruned to eliminate duplicates Z: 10 9.721 1.696 0.467 0.821 0.889 0.778 O 1.109 9 residues pruned to eliminate duplicates Z: 8 2.722 1.563 0.246 0.771 0.714 0.714 CB 0.582 Z: 7 5.018 1.723 0.304 0.588 0.833 0.333 CB 1.006 Z: 7 4.454 1.692 0.462 0.362 0.667 0.333 N 1.279 Z: 7 5.059 1.690 0.348 0.545 0.833 0.667 N 1.041 13 residues pruned to eliminate duplicates Z: 18 16.484 1.689 0.487 0.877 0.941 0.647 O 1.228 18 residues pruned to eliminate duplicates Z: 19 20.304 1.670 0.619 0.895 1.000 0.889 O 1.269 19 residues pruned to eliminate duplicates Z: 7 3.975 1.458 0.435 0.876 1.000 0.667 CB 0.564 Z: 13 8.221 1.484 0.736 0.541 0.833 0.250 CB 1.061 Z: 9 8.979 1.689 0.399 0.817 1.000 0.750 CB 1.020 9 residues pruned to eliminate duplicates Z: 8 5.205 1.846 0.160 0.592 0.714 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 6.582 1.598 0.670 0.827 1.000 0.833 CB 0.759 5 residues pruned to eliminate duplicates Z: 13 6.111 1.608 0.344 0.398 0.833 0.500 CB 1.091 Z: 8 3.078 1.548 0.011 0.351 0.857 0.571 N 1.018 Z: 9 5.617 1.664 0.236 0.398 0.875 0.500 CB 1.229 Z: 7 2.836 1.531 0.153 0.374 0.667 0.500 CB 1.127 Z: 11 5.991 1.570 0.390 0.684 0.800 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 6 2.099 1.607 -0.086 0.540 0.800 0.600 CB 0.768 Z: 9 8.127 1.755 0.517 0.873 0.875 0.875 CB 0.899 8 residues pruned to eliminate duplicates Z: 18 8.370 1.594 0.252 0.619 0.941 0.529 CB 0.966 18 residues pruned to eliminate duplicates Z: 9 4.693 1.544 0.481 0.540 0.750 0.625 CB 0.930 Z: 11 8.773 1.743 0.426 0.402 0.900 0.600 N 1.375 11 residues pruned to eliminate duplicates Z: 9 6.563 1.711 0.678 0.839 0.750 0.625 CB 0.805 7 residues pruned to eliminate duplicates Z: 6 6.309 1.775 0.206 0.712 1.000 0.600 CB 1.087 9 residues pruned to eliminate duplicates Z: 8 3.781 1.721 0.432 0.588 0.857 0.571 CB 0.622 Z: 10 8.987 1.812 0.352 0.666 0.889 0.778 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 10.915 1.723 0.559 0.873 1.000 0.833 CB 1.208 Z: 10 5.533 1.582 0.629 0.559 0.556 0.333 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 2.035 1.561 0.173 0.531 0.800 0.800 CB 0.602 Z: 8 8.936 1.759 0.483 0.704 0.857 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 7 3.838 1.491 0.778 0.391 0.833 0.167 CB 0.796 Z: 6 6.527 1.563 0.204 0.684 1.000 0.800 CB 1.309 Z: 6 2.301 1.263 0.531 0.299 0.800 0.600 CB 0.832 Z: 17 7.619 1.548 0.276 0.470 0.875 0.625 CB 1.136 10 residues pruned to eliminate duplicates Z: 8 7.085 1.658 0.393 0.644 1.000 0.714 CB 1.013 7 residues pruned to eliminate duplicates Z: 9 5.611 1.689 0.116 0.712 0.875 0.625 CB 0.992 16 residues pruned to eliminate duplicates Z: 11 5.131 1.541 0.622 0.425 0.800 0.500 CB 0.877 Z: 17 17.402 1.728 0.777 0.923 0.938 0.750 CB 1.062 16 residues pruned to eliminate duplicates Z: 6 10.819 1.746 0.631 0.760 1.000 1.000 CB 1.348 Z: 6 2.394 1.189 0.684 0.467 0.600 0.400 O 0.921 Z: 11 10.352 1.676 0.588 0.890 0.800 0.800 CB 1.106 Z: 6 4.618 1.640 0.697 0.868 1.000 1.000 CB 0.542 Z: 11 2.891 1.688 -0.222 0.537 0.800 0.600 CB 0.838 6 residues pruned to eliminate duplicates Z: 10 4.382 1.712 0.186 0.349 0.889 0.556 CB 0.953 Z: 10 3.188 1.441 0.275 0.474 0.889 0.667 CB 0.668 Z: 6 7.286 1.607 0.589 0.551 1.000 0.600 CB 1.214 5 residues pruned to eliminate duplicates Z: 9 2.752 1.414 0.272 0.266 0.750 0.625 CB 0.943 Z: 6 3.734 1.538 0.104 0.521 0.800 0.600 N 1.203 Z: 15 10.234 1.630 0.522 0.556 0.857 0.571 CB 1.219 9 residues pruned to eliminate duplicates Z: 10 11.309 1.753 0.531 0.809 0.889 0.667 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 6.397 1.624 0.536 0.675 0.857 0.857 CB 0.962 8 residues pruned to eliminate duplicates Z: 7 2.269 1.444 -0.043 0.486 0.667 0.667 CB 1.019 Z: 9 3.405 1.469 0.547 0.296 0.750 0.500 CB 0.888 Z: 9 4.404 1.487 0.668 0.334 0.750 0.375 CB 1.003 Z: 10 8.224 1.631 0.729 0.796 0.889 0.444 CB 0.844 9 residues pruned to eliminate duplicates Z: 8 8.263 1.809 0.453 0.888 0.857 0.857 CB 1.000 10 residues pruned to eliminate duplicates Z: 18 8.811 1.680 0.345 0.443 0.882 0.529 CB 1.137 10 residues pruned to eliminate duplicates Z: 6 4.295 1.575 0.064 0.488 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 8 3.732 1.637 0.577 0.611 0.714 0.714 CB 0.689 8 residues pruned to eliminate duplicates Z: 8 3.981 1.667 0.164 0.844 1.000 1.000 CB 0.577 Z: 8 5.355 1.855 0.373 0.524 0.714 0.714 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 3.692 1.565 0.071 0.552 0.833 0.500 CB 1.025 Z: 9 2.717 1.431 0.416 0.230 0.750 0.375 CB 0.865 8 residues pruned to eliminate duplicates Z: 22 16.322 1.696 0.606 0.842 0.857 0.524 O 1.136 22 residues pruned to eliminate duplicates 8 1.107 1.356 -0.038 0.224 0.429 0.286 CB 1.033 ? Z: 7 3.405 1.230 0.172 0.453 1.000 0.667 N 1.012 Z: 9 4.818 1.524 0.600 0.326 0.875 0.250 CB 0.967 Z: 7 2.249 1.389 0.035 0.369 1.000 0.667 CB 0.735 Z: 10 5.907 1.533 0.375 0.662 0.889 0.556 CB 0.904 13 residues pruned to eliminate duplicates Z: 7 2.773 1.311 0.227 0.414 1.000 0.333 CB 0.770 7 1.787 1.523 0.023 0.554 0.833 0.667 CB 0.533 ? Z: 11 7.722 1.646 0.657 0.790 0.800 0.800 CB 0.867 11 residues pruned to eliminate duplicates Z: 7 2.142 1.426 0.490 0.319 0.833 0.667 CB 0.603 Z: 6 2.580 1.657 0.156 0.480 0.800 0.600 O 0.768 Z: 9 4.651 1.576 0.251 0.642 0.875 0.625 CB 0.834 9 residues pruned to eliminate duplicates Z: 11 4.511 1.432 0.517 0.270 0.800 0.300 CB 1.066 4 residues pruned to eliminate duplicates Z: 9 4.705 1.567 0.265 0.570 0.625 0.375 N 1.255 9 residues pruned to eliminate duplicates Z: 6 6.688 1.546 0.377 0.768 1.000 0.800 CB 1.108 9 residues pruned to eliminate duplicates Z: 13 6.780 1.516 0.506 0.241 1.000 0.583 CB 1.157 Z: 6 3.735 1.536 0.343 0.807 1.000 0.800 CB 0.620 Z: 6 2.641 1.342 0.315 0.299 0.800 0.400 CB 1.047 Z: 7 2.361 1.383 0.683 0.111 1.000 0.333 CB 0.677 7 residues pruned to eliminate duplicates 6 1.775 1.182 0.814 0.383 0.600 0.600 CB 0.699 ? 8 1.862 1.350 0.490 0.210 0.571 0.429 O 0.862 ? Z: 19 9.309 1.699 0.438 0.586 0.778 0.611 CB 1.063 18 residues pruned to eliminate duplicates Z: 18 13.553 1.623 0.493 0.864 1.000 0.765 CB 0.995 18 residues pruned to eliminate duplicates Z: 8 5.833 1.661 0.357 0.480 0.857 0.429 CB 1.164 8 residues pruned to eliminate duplicates 7 1.686 1.371 -0.042 0.293 0.833 0.500 CB 0.793 ? Z: 10 2.327 1.306 0.629 0.198 0.556 0.333 N 0.940 10 residues pruned to eliminate duplicates Z: 11 10.556 1.587 0.591 0.837 0.900 0.300 N 1.098 11 residues pruned to eliminate duplicates Z: 21 6.536 1.567 0.227 0.433 0.800 0.400 CB 1.018 18 residues pruned to eliminate duplicates Z: 6 2.120 1.240 -0.111 0.460 1.000 0.600 O 0.896 Z: 6 2.488 1.732 0.294 0.289 1.000 0.800 CB 0.629 Z: 14 5.170 1.522 0.515 0.626 0.692 0.231 CB 0.798 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 4.736 1.569 0.570 0.223 0.889 0.556 CB 0.997 9 residues pruned to eliminate duplicates Z: 9 6.076 1.690 0.272 0.678 0.750 0.500 O 1.131 9 residues pruned to eliminate duplicates Z: 9 5.487 1.556 0.356 0.546 0.875 0.625 CB 1.005 6 residues pruned to eliminate duplicates Z: 9 7.034 1.644 0.973 0.553 0.625 0.375 CB 1.165 9 residues pruned to eliminate duplicates Z: 12 8.099 1.602 0.621 0.595 0.818 0.545 CB 1.049 12 residues pruned to eliminate duplicates Z: 18 12.471 1.570 0.549 0.640 1.000 0.706 CB 1.091 15 residues pruned to eliminate duplicates Z: 9 8.450 1.682 0.337 0.899 1.000 0.875 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 9.899 1.668 0.648 0.768 1.000 0.900 CB 0.898 11 residues pruned to eliminate duplicates Z: 11 6.561 1.708 0.287 0.445 0.900 0.700 CB 1.109 12 residues pruned to eliminate duplicates Z: 9 7.928 1.727 0.474 0.811 0.750 0.625 CB 1.120 8 residues pruned to eliminate duplicates Z: 13 10.742 1.669 0.418 0.869 1.000 0.667 CB 0.957 12 residues pruned to eliminate duplicates Z: 8 9.021 1.858 0.496 0.745 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 10.960 1.965 0.487 0.735 0.833 0.667 CB 1.487 7 residues pruned to eliminate duplicates Z: 12 7.308 1.649 0.426 0.645 0.909 0.636 CB 0.900 12 residues pruned to eliminate duplicates Z: 9 8.893 1.727 0.394 0.886 1.000 0.875 CB 0.942 9 residues pruned to eliminate duplicates Z: 7 6.817 1.717 0.653 0.654 0.833 0.667 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 6.882 1.793 0.817 0.559 0.833 0.333 CB 0.977 7 residues pruned to eliminate duplicates Z: 6 2.732 1.323 1.476 0.411 0.800 0.400 CB 0.512 6 residues pruned to eliminate duplicates Z: 7 3.967 1.529 0.063 0.512 1.000 0.833 CB 0.985 6 residues pruned to eliminate duplicates Z: 7 7.357 1.580 0.659 0.787 1.000 0.667 CB 0.890 7 residues pruned to eliminate duplicates Z: 7 8.290 1.556 0.507 0.833 1.000 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 12 11.095 1.574 0.663 0.848 0.909 0.636 CB 1.043 6 residues pruned to eliminate duplicates Z: 12 12.962 1.579 0.639 0.879 1.000 0.909 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 9.609 1.498 0.544 0.791 0.909 0.636 CB 1.067 11 residues pruned to eliminate duplicates Z: 8 9.083 1.824 0.283 0.877 1.000 1.000 CB 1.065 7 residues pruned to eliminate duplicates Z: 7 7.586 1.771 0.688 0.865 1.000 0.833 CB 0.759 8 residues pruned to eliminate duplicates Z: 8 8.756 1.808 0.567 0.836 1.000 0.857 CB 0.874 8 residues pruned to eliminate duplicates Z: 9 9.458 1.734 0.554 0.876 1.000 0.875 CB 0.902 8 residues pruned to eliminate duplicates Z: 7 11.428 1.808 0.693 0.857 1.000 0.833 CB 1.124 7 residues pruned to eliminate duplicates Z: 7 2.032 1.696 -0.391 0.355 0.833 0.500 CB 1.127 Z: 10 8.177 1.790 0.203 0.651 0.889 0.667 CB 1.237 10 residues pruned to eliminate duplicates Z: 8 10.316 1.872 0.223 0.759 1.000 0.857 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 11.766 1.740 0.486 0.853 1.000 0.571 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 10.008 1.823 0.282 0.863 1.000 0.833 O 1.282 7 residues pruned to eliminate duplicates Z: 14 7.394 1.680 0.187 0.422 0.923 0.538 N 1.208 14 residues pruned to eliminate duplicates Z: 14 10.724 1.837 0.196 0.596 0.923 0.538 N 1.338 43 residues pruned to eliminate duplicates Z: 7 9.777 1.909 0.232 0.849 1.000 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 12 10.024 1.804 0.386 0.536 0.909 0.636 N 1.285 12 residues pruned to eliminate duplicates Z: 16 8.376 1.773 0.261 0.598 0.800 0.533 CB 1.101 16 residues pruned to eliminate duplicates Z: 10 7.465 1.745 0.179 0.839 0.778 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 20 8.374 1.636 0.258 0.528 0.842 0.632 N 1.078 20 residues pruned to eliminate duplicates 7 1.137 1.304 0.351 0.365 0.667 0.500 N 0.457 ? Z: 10 5.838 1.565 0.468 0.266 0.889 0.667 CB 1.243 5 residues pruned to eliminate duplicates Z: 6 4.562 1.239 0.747 0.466 1.000 0.800 O 0.976 6 residues pruned to eliminate duplicates Z: 7 7.815 1.642 0.265 0.648 1.000 0.833 O 1.338 7 residues pruned to eliminate duplicates Z: 8 4.330 1.712 0.447 0.491 0.714 0.714 CB 0.934 8 residues pruned to eliminate duplicates Z: 6 6.449 1.780 0.753 0.439 0.800 0.800 N 1.230 6 residues pruned to eliminate duplicates Z: 6 9.293 1.887 0.318 0.742 1.000 0.800 CB 1.346 Z: 11 6.360 1.322 0.462 0.857 0.900 0.800 CB 0.852 7 residues pruned to eliminate duplicates Z: 6 6.315 1.443 0.587 0.858 1.000 1.000 CB 0.908 6 residues pruned to eliminate duplicates Z: 10 3.184 1.348 0.159 0.416 0.667 0.444 N 1.112 10 residues pruned to eliminate duplicates 6 1.297 1.498 0.210 0.692 0.800 0.400 CB 0.335 ? Z: 11 3.805 1.582 0.174 0.314 0.800 0.400 CB 0.995 11 residues pruned to eliminate duplicates Z: 6 3.402 1.252 0.244 0.729 1.000 0.600 O 0.795 6 residues pruned to eliminate duplicates 6 1.534 1.471 -0.022 0.498 0.800 0.400 CB 0.597 ? Z: 6 6.994 1.895 0.070 0.506 1.000 0.400 CB 1.533 6 residues pruned to eliminate duplicates Z: 6 5.024 1.745 0.554 0.493 0.800 0.600 N 1.042 6 residues pruned to eliminate duplicates Z: 6 2.907 1.519 0.420 0.609 0.600 0.400 CB 0.906 6 residues pruned to eliminate duplicates Z: 15 7.684 1.472 0.416 0.525 0.857 0.500 CB 1.122 16 residues pruned to eliminate duplicates Z: 10 9.306 1.725 0.422 0.799 1.000 0.667 O 0.973 10 residues pruned to eliminate duplicates Z: 9 13.292 1.827 0.576 0.825 1.000 0.375 CB 1.232 9 residues pruned to eliminate duplicates Z: 15 8.524 1.699 0.628 0.460 0.857 0.643 CB 1.001 16 residues pruned to eliminate duplicates Z: 10 12.364 1.812 0.458 0.791 1.000 0.667 CB 1.208 10 residues pruned to eliminate duplicates Z: 11 11.319 1.738 0.531 0.769 0.900 0.700 CB 1.178 10 residues pruned to eliminate duplicates Z: 10 12.203 1.810 0.464 0.867 1.000 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 10 10.090 1.786 0.817 0.756 0.889 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 9 9.439 1.792 0.524 0.730 1.000 0.250 CB 0.993 9 residues pruned to eliminate duplicates Z: 6 9.956 1.968 0.237 0.739 1.000 0.400 CB 1.475 6 residues pruned to eliminate duplicates Z: 16 10.044 1.704 0.173 0.530 1.000 0.667 CB 1.259 16 residues pruned to eliminate duplicates Z: 13 10.168 1.740 0.448 0.658 0.917 0.500 CB 1.098 13 residues pruned to eliminate duplicates Z: 9 7.993 1.811 0.307 0.637 0.750 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 16 8.444 1.591 0.428 0.486 0.933 0.400 CB 1.043 16 residues pruned to eliminate duplicates Z: 7 6.460 1.849 0.307 0.410 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 12 5.549 1.561 0.288 0.396 0.818 0.545 CB 1.136 12 residues pruned to eliminate duplicates Z: 8 4.280 1.656 0.236 0.357 0.857 0.286 N 1.075 8 residues pruned to eliminate duplicates Z: 13 9.941 1.706 0.471 0.599 0.833 0.417 CB 1.248 13 residues pruned to eliminate duplicates Z: 20 7.789 1.613 0.373 0.440 0.737 0.211 N 1.165 20 residues pruned to eliminate duplicates Z: 19 10.258 1.548 0.522 0.545 0.889 0.500 CB 1.104 17 residues pruned to eliminate duplicates Z: 11 8.922 1.597 0.383 0.810 0.800 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 10 8.002 1.593 0.380 0.740 0.889 0.222 N 1.101 10 residues pruned to eliminate duplicates Z: 11 9.203 1.640 0.512 0.857 0.900 0.800 CB 0.961 11 residues pruned to eliminate duplicates Z: 6 3.659 1.238 0.788 0.411 1.000 0.600 N 0.811 Z: 10 9.981 1.733 0.525 0.853 1.000 0.667 CB 0.930 10 residues pruned to eliminate duplicates Z: 8 7.312 1.736 0.454 0.685 1.000 0.571 CB 0.925 8 residues pruned to eliminate duplicates Z: 22 7.372 1.565 0.436 0.412 0.762 0.571 CB 1.031 22 residues pruned to eliminate duplicates Z: 7 5.895 1.802 0.412 0.580 0.667 0.333 CB 1.313 7 residues pruned to eliminate duplicates Z: 11 9.914 1.706 0.580 0.711 0.900 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 14 9.093 1.630 0.526 0.689 0.846 0.538 CB 1.008 14 residues pruned to eliminate duplicates Z: 13 9.789 1.525 0.775 0.687 1.000 0.500 CB 0.880 13 residues pruned to eliminate duplicates Z: 21 15.867 1.704 0.464 0.800 0.950 0.650 CB 1.152 26 residues pruned to eliminate duplicates Z: 18 16.325 1.676 0.723 0.808 0.882 0.353 CB 1.188 16 residues pruned to eliminate duplicates Z: 12 12.124 1.637 0.366 0.834 1.000 0.818 CB 1.225 11 residues pruned to eliminate duplicates Z: 22 15.893 1.756 0.527 0.878 0.952 0.619 CB 0.986 20 residues pruned to eliminate duplicates Z: 15 11.953 1.682 0.565 0.734 0.786 0.643 O 1.252 15 residues pruned to eliminate duplicates Z: 15 12.981 1.696 0.806 0.844 1.000 0.571 CB 0.843 15 residues pruned to eliminate duplicates Z: 8 4.689 1.653 0.836 0.795 0.857 0.857 CB 0.526 8 residues pruned to eliminate duplicates Z: 6 2.988 1.675 0.671 0.675 0.800 0.800 CB 0.508 6 residues pruned to eliminate duplicates Z: 24 8.587 1.599 0.390 0.570 0.870 0.435 CB 0.866 24 residues pruned to eliminate duplicates Z: 13 9.760 1.724 0.619 0.858 0.917 0.667 CB 0.811 13 residues pruned to eliminate duplicates Z: 9 4.495 1.641 0.113 0.662 0.875 0.500 CB 0.856 6 residues pruned to eliminate duplicates Z: 6 5.220 1.530 0.645 0.298 1.000 0.400 O 1.162 6 residues pruned to eliminate duplicates Z: 9 6.372 1.743 0.366 0.583 1.000 0.750 CB 0.874 9 residues pruned to eliminate duplicates Z: 9 8.303 1.695 0.621 0.639 1.000 0.875 CB 0.937 9 residues pruned to eliminate duplicates Z: 12 5.969 1.479 0.309 0.490 0.909 0.818 CB 1.032 12 residues pruned to eliminate duplicates Z: 8 3.129 1.573 0.307 0.227 0.714 0.429 CB 1.108 7 residues pruned to eliminate duplicates Z: 6 3.467 1.801 0.064 0.643 0.600 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 9 4.455 1.811 0.289 0.553 0.750 0.500 CB 0.854 9 residues pruned to eliminate duplicates Z: 8 6.476 1.837 0.112 0.707 0.857 0.571 CB 1.158 10 residues pruned to eliminate duplicates Z: 7 8.677 1.774 0.538 0.757 0.833 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 9 8.122 1.454 0.535 0.601 1.000 0.750 O 1.168 9 residues pruned to eliminate duplicates Z: 8 3.932 1.456 0.725 0.322 0.857 0.429 N 0.840 4 residues pruned to eliminate duplicates Z: 12 5.781 1.597 0.450 0.483 0.727 0.273 CB 1.053 14 residues pruned to eliminate duplicates Z: 12 7.980 1.753 -0.010 0.899 1.000 0.909 CB 0.991 11 residues pruned to eliminate duplicates Z: 12 9.806 1.690 0.183 0.894 1.000 1.000 CB 1.061 12 residues pruned to eliminate duplicates Z: 11 6.478 1.785 0.198 0.691 0.800 0.600 CB 1.006 11 residues pruned to eliminate duplicates Z: 8 7.829 1.896 0.372 0.752 0.857 0.857 CB 1.060 8 residues pruned to eliminate duplicates Z: 15 7.918 1.695 0.365 0.561 0.786 0.500 CB 1.098 11 residues pruned to eliminate duplicates Z: 14 11.325 1.696 0.359 0.876 1.000 0.923 CB 0.991 18 residues pruned to eliminate duplicates Z: 12 11.491 1.735 0.527 0.824 1.000 0.727 CB 0.987 12 residues pruned to eliminate duplicates Z: 12 8.773 1.692 0.304 0.758 1.000 0.636 CB 0.953 12 residues pruned to eliminate duplicates Z: 10 10.290 1.838 0.604 0.836 1.000 0.667 CB 0.871 10 residues pruned to eliminate duplicates Z: 13 8.895 1.707 0.258 0.793 0.917 0.833 CB 1.009 13 residues pruned to eliminate duplicates Z: 20 10.310 1.693 0.178 0.696 1.000 0.737 CB 0.991 40 residues pruned to eliminate duplicates Z: 6 2.394 1.608 0.151 0.612 1.000 0.800 CB 0.520 3 residues pruned to eliminate duplicates Z: 6 6.124 1.803 0.097 0.888 1.000 1.000 CB 0.997 8 residues pruned to eliminate duplicates Z: 6 6.755 1.809 0.268 0.843 1.000 0.800 CB 0.981 6 residues pruned to eliminate duplicates Z: 9 5.122 1.677 0.117 0.719 1.000 0.750 CB 0.793 9 residues pruned to eliminate duplicates Z: 7 7.242 1.764 0.510 0.857 1.000 1.000 CB 0.819 7 residues pruned to eliminate duplicates Z: 8 5.143 1.599 0.410 0.842 1.000 0.857 CB 0.642 8 residues pruned to eliminate duplicates Z: 6 3.257 1.507 0.295 0.474 1.000 0.000 CB 0.766 Z: 6 4.548 1.485 0.462 0.450 1.000 0.800 N 0.986 6 residues pruned to eliminate duplicates 6 1.781 1.311 0.083 0.260 0.800 0.200 O 0.923 ? 6 1.855 1.223 0.045 0.480 0.800 0.400 N 0.827 ? Z: 6 5.547 1.504 0.809 0.447 0.800 0.200 N 1.203 7 residues pruned to eliminate duplicates Z: 13 13.188 1.799 0.548 0.727 0.917 0.833 O 1.215 13 residues pruned to eliminate duplicates Z: 17 12.576 1.714 0.871 0.484 0.812 0.625 CB 1.226 17 residues pruned to eliminate duplicates Z: 15 17.037 1.768 0.512 0.718 0.929 0.571 CB 1.506 15 residues pruned to eliminate duplicates Z: 24 17.124 1.695 0.554 0.658 0.913 0.739 CB 1.283 24 residues pruned to eliminate duplicates Z: 13 9.711 1.708 0.511 0.487 0.917 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 19 11.917 1.756 0.338 0.620 0.833 0.611 CB 1.281 19 residues pruned to eliminate duplicates Z: 15 10.968 1.726 0.395 0.617 0.929 0.643 CB 1.174 15 residues pruned to eliminate duplicates Z: 12 11.670 1.643 0.744 0.540 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 14 9.735 1.551 0.609 0.602 0.923 0.462 O 1.064 14 residues pruned to eliminate duplicates Z: 20 11.720 1.658 0.302 0.657 0.895 0.789 O 1.203 20 residues pruned to eliminate duplicates Z: 21 19.463 1.722 0.441 0.781 1.000 0.850 O 1.369 21 residues pruned to eliminate duplicates Z: 28 13.039 1.706 0.379 0.590 0.815 0.481 CB 1.201 28 residues pruned to eliminate duplicates Z: 12 11.339 1.769 0.533 0.739 0.818 0.455 CB 1.244 12 residues pruned to eliminate duplicates Z: 10 8.632 1.635 0.495 0.575 0.889 0.556 N 1.231 10 residues pruned to eliminate duplicates Z: 12 10.359 1.637 0.450 0.760 0.909 0.727 CB 1.149 12 residues pruned to eliminate duplicates Z: 21 16.120 1.689 0.513 0.749 0.900 0.300 CB 1.255 21 residues pruned to eliminate duplicates Z: 8 5.127 1.643 0.292 0.506 0.857 0.429 CB 1.058 8 residues pruned to eliminate duplicates Z: 12 9.253 1.716 0.366 0.684 0.818 0.545 CB 1.229 12 residues pruned to eliminate duplicates Z: 9 5.632 1.571 0.498 0.571 0.875 0.500 N 0.902 9 residues pruned to eliminate duplicates Z: 7 7.094 1.725 0.194 0.824 1.000 1.000 CB 1.062 7 residues pruned to eliminate duplicates Z: 10 5.156 1.594 0.152 0.643 0.889 0.556 CB 0.921 10 residues pruned to eliminate duplicates Z: 19 9.707 1.704 0.291 0.642 0.889 0.611 CB 1.025 10 residues pruned to eliminate duplicates Z: 7 4.295 1.679 0.409 0.595 0.833 0.667 CB 0.812 7 residues pruned to eliminate duplicates Z: 8 4.467 1.648 0.208 0.713 0.857 0.714 CB 0.816 8 residues pruned to eliminate duplicates Z: 8 3.613 1.622 0.385 0.543 0.714 0.571 CB 0.816 8 residues pruned to eliminate duplicates 336 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 35 E: 9 F: 6 G: 8 H: 18 I: 11 J: 6 K: 13 L: 9 M: 14 N: 12 O: 6 P: 11 Q: 6 R: 12 S: 10 T: 21 U: 6 V: 35 W: 9 X: 8 Y: 8 Z: 6 Z: 8 Z: 21 Z: 6 CC for partial structure against native data = 42.64 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.430, Connect. = 0.580 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.679 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.684 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1968 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 353 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 18.534 1.794 0.483 0.909 1.000 0.867 O 1.276 B: 6 9.794 1.975 0.610 0.839 1.000 0.600 CB 1.028 C: 7 4.982 1.825 0.200 0.486 0.833 0.500 CB 1.131 D: 11 10.765 1.762 0.366 0.819 0.800 0.700 CB 1.341 6 residues pruned to eliminate duplicates E: 6 4.836 1.824 0.145 0.673 1.000 0.600 CB 0.883 F: 9 6.207 1.429 0.559 0.729 1.000 0.375 CB 0.802 G: 8 2.678 1.505 0.607 0.292 0.429 0.286 N 1.233 H: 7 8.869 1.660 0.762 0.878 1.000 1.000 CB 0.898 I: 6 7.885 1.709 0.146 0.858 1.000 1.000 O 1.325 J: 16 7.766 1.746 0.132 0.439 0.867 0.533 CB 1.246 K: 6 9.146 2.064 0.231 0.608 1.000 0.600 CB 1.453 L: 7 6.832 1.490 0.466 0.713 0.833 0.833 N 1.263 M: 12 13.194 1.755 0.596 0.742 0.909 0.545 O 1.258 N: 8 6.679 1.451 0.509 0.420 1.000 0.714 CA 1.254 O: 6 11.012 1.771 0.593 0.807 1.000 0.600 O 1.336 6 residues pruned to eliminate duplicates P: 13 9.606 1.938 0.172 0.639 0.917 0.750 CB 1.169 16 residues pruned to eliminate duplicates Q: 11 6.533 1.781 0.376 0.331 0.800 0.200 CB 1.267 7 residues pruned to eliminate duplicates R: 7 9.095 1.957 0.520 0.850 1.000 0.833 CB 0.925 S: 9 3.287 1.688 -0.075 0.590 0.750 0.625 CB 0.910 T: 6 4.255 1.677 0.213 0.386 0.800 0.400 CB 1.319 U: 15 11.381 1.674 0.499 0.727 0.857 0.571 CB 1.153 15 residues pruned to eliminate duplicates V: 13 5.862 1.656 0.201 0.472 0.917 0.583 CB 0.955 W: 14 8.965 1.669 0.252 0.552 0.923 0.462 CB 1.225 8 residues pruned to eliminate duplicates X: 8 4.453 1.546 0.300 0.653 0.857 0.714 CB 0.847 Y: 7 8.349 1.785 0.876 0.410 0.833 0.500 CB 1.342 7 residues pruned to eliminate duplicates Z: 8 5.702 1.730 0.204 0.563 0.857 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 12 3.826 1.613 0.133 0.357 0.727 0.455 CB 1.013 12 residues pruned to eliminate duplicates Z: 8 6.225 1.787 -0.072 0.646 1.000 0.714 CB 1.237 Z: 6 2.851 1.610 0.353 0.377 0.800 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 13 7.047 1.671 0.239 0.448 0.833 0.333 N 1.244 17 residues pruned to eliminate duplicates Z: 6 2.818 1.511 0.087 0.389 0.800 0.600 N 1.079 Z: 9 6.059 1.632 0.434 0.635 0.875 0.625 CB 0.921 Z: 9 3.308 1.654 0.084 0.519 0.875 0.625 CB 0.732 Z: 8 7.831 1.639 0.300 0.882 1.000 0.857 CB 1.005 Z: 13 11.451 1.585 0.589 0.791 1.000 0.583 CB 1.017 7 residues pruned to eliminate duplicates Z: 7 7.178 1.711 0.705 0.783 1.000 0.667 CB 0.783 7 residues pruned to eliminate duplicates Z: 6 3.484 1.295 0.044 0.716 1.000 0.600 O 0.947 Z: 9 4.906 1.469 0.388 0.399 0.750 0.750 O 1.262 Z: 15 11.552 1.683 0.407 0.889 1.000 0.929 O 0.939 15 residues pruned to eliminate duplicates Z: 6 6.809 1.826 0.368 0.848 1.000 0.800 CB 0.905 Z: 8 2.148 1.488 0.504 0.209 0.571 0.286 N 0.896 Z: 6 2.866 1.482 0.139 0.611 0.800 0.800 CB 0.855 Z: 8 6.428 1.642 0.706 0.772 0.714 0.714 CB 0.954 8 residues pruned to eliminate duplicates Z: 6 3.830 1.571 0.844 0.838 0.800 0.400 CB 0.553 Z: 8 3.687 1.493 0.229 0.411 1.000 0.714 CB 0.834 Z: 7 4.542 1.771 1.053 0.870 0.833 0.667 CB 0.447 Z: 7 2.553 1.558 0.193 0.235 0.667 0.500 CB 1.145 Z: 8 3.493 1.676 -0.108 0.819 1.000 0.571 CB 0.670 Z: 6 3.854 1.425 0.266 0.640 1.000 0.800 CB 0.838 6 residues pruned to eliminate duplicates Z: 14 5.051 1.619 0.115 0.546 0.692 0.538 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 2.949 1.746 0.261 0.724 0.833 0.333 CB 0.536 Z: 14 6.777 1.647 0.348 0.520 0.846 0.538 CB 0.980 Z: 6 3.225 1.454 0.254 0.277 0.800 0.600 CA 1.272 Z: 6 11.137 1.887 0.744 0.618 1.000 1.000 CB 1.353 Z: 15 12.983 1.699 0.435 0.821 0.857 0.643 CB 1.257 13 residues pruned to eliminate duplicates Z: 7 3.238 1.425 0.596 0.588 0.667 0.500 N 0.801 Z: 10 7.416 1.669 0.510 0.832 0.667 0.222 CB 1.105 10 residues pruned to eliminate duplicates Z: 10 12.030 1.717 0.695 0.770 1.000 0.556 O 1.085 Z: 8 4.063 1.475 0.293 0.608 0.857 0.571 CB 0.848 Z: 9 3.492 1.614 -0.131 0.494 0.750 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 6 3.260 1.461 0.781 0.740 0.800 0.800 CB 0.565 Z: 6 2.610 1.645 0.082 0.536 1.000 0.400 CB 0.633 Z: 9 4.881 1.593 0.498 0.690 0.750 0.375 CB 0.810 6 residues pruned to eliminate duplicates Z: 7 2.371 1.438 0.262 0.368 0.667 0.500 N 0.922 7 residues pruned to eliminate duplicates Z: 6 3.743 1.646 -0.002 0.828 1.000 0.800 CB 0.768 Z: 17 11.486 1.740 0.332 0.933 1.000 1.000 CB 0.865 16 residues pruned to eliminate duplicates Z: 16 10.033 1.659 0.588 0.702 0.800 0.600 CB 1.023 Z: 12 4.264 1.458 0.539 0.363 0.818 0.455 CB 0.812 Z: 11 7.438 1.673 0.315 0.460 1.000 0.300 CB 1.114 13 residues pruned to eliminate duplicates Z: 6 4.234 1.556 0.039 0.450 1.000 0.600 N 1.233 Z: 6 4.448 1.596 -0.034 0.444 1.000 0.600 CB 1.365 Z: 10 3.174 1.588 0.493 0.157 0.667 0.222 CB 1.019 10 residues pruned to eliminate duplicates Z: 14 6.401 1.675 0.140 0.534 0.923 0.462 CB 0.974 6 residues pruned to eliminate duplicates Z: 6 3.394 1.583 0.642 0.392 0.600 0.600 N 1.091 Z: 12 9.090 1.742 0.325 0.857 1.000 0.818 CB 0.875 12 residues pruned to eliminate duplicates Z: 6 6.432 1.619 0.728 0.852 1.000 1.000 CB 0.761 6 residues pruned to eliminate duplicates 6 1.223 1.466 -0.136 0.273 0.800 0.600 CB 0.699 ? Z: 7 6.705 1.736 0.367 0.850 1.000 0.833 CB 0.855 7 residues pruned to eliminate duplicates Z: 6 4.208 1.674 0.325 0.452 0.600 0.400 O 1.486 Z: 6 2.209 1.609 0.148 0.100 0.800 0.200 CB 1.114 Z: 10 4.896 1.354 0.428 0.526 0.889 0.778 O 0.926 Z: 15 10.399 1.664 0.430 0.887 0.786 0.714 CB 1.072 15 residues pruned to eliminate duplicates Z: 9 8.836 1.581 0.623 0.831 0.875 0.750 CB 1.045 9 residues pruned to eliminate duplicates Z: 9 7.205 1.500 0.410 0.825 1.000 0.750 CB 0.909 9 residues pruned to eliminate duplicates Z: 6 2.341 1.170 0.432 0.547 0.800 0.600 N 0.746 Z: 13 8.676 1.658 0.561 0.592 0.750 0.500 CB 1.182 10 residues pruned to eliminate duplicates Z: 17 5.026 1.440 0.575 0.157 0.750 0.250 O 1.125 Z: 8 4.330 1.793 0.075 0.593 0.857 0.571 CB 0.906 8 residues pruned to eliminate duplicates Z: 8 3.484 1.771 0.244 0.806 0.714 0.714 CB 0.641 8 residues pruned to eliminate duplicates Z: 8 5.411 1.528 0.459 0.605 0.857 0.714 CB 0.969 Z: 7 2.113 1.447 0.173 0.116 0.833 0.667 N 0.990 Z: 6 4.107 1.392 0.293 0.668 1.000 1.000 O 0.874 Z: 18 6.902 1.607 0.175 0.392 0.941 0.529 CB 1.056 20 residues pruned to eliminate duplicates Z: 7 6.332 1.667 0.659 0.783 1.000 0.667 CB 0.728 7 residues pruned to eliminate duplicates Z: 13 8.154 1.680 0.448 0.634 0.750 0.500 CB 1.138 13 residues pruned to eliminate duplicates Z: 6 3.483 1.408 0.189 0.461 1.000 0.800 N 0.969 6 residues pruned to eliminate duplicates Z: 6 4.145 1.666 0.330 0.299 0.800 0.600 O 1.309 Z: 6 6.161 1.906 0.315 0.684 0.800 0.600 CB 1.161 Z: 7 4.422 1.364 0.337 0.638 1.000 0.667 CB 0.870 Z: 7 4.479 1.790 -0.132 0.784 1.000 0.667 CB 0.917 Z: 7 5.268 1.791 0.037 0.567 0.833 0.833 CB 1.303 Z: 6 2.277 1.309 0.653 0.561 0.800 0.400 CB 0.555 Z: 8 5.646 1.805 0.469 0.515 0.571 0.429 N 1.386 Z: 8 3.571 1.697 0.057 0.558 0.857 0.429 CB 0.830 Z: 19 10.455 1.764 0.560 0.698 0.889 0.611 CB 0.840 30 residues pruned to eliminate duplicates Z: 12 5.427 1.572 0.591 0.505 0.818 0.636 CB 0.796 9 residues pruned to eliminate duplicates Z: 7 4.471 1.545 0.665 0.846 1.000 0.833 CB 0.527 Z: 11 6.820 1.664 0.404 0.402 0.900 0.600 N 1.137 11 residues pruned to eliminate duplicates Z: 7 3.460 1.555 0.634 0.299 0.667 0.500 CB 1.044 7 residues pruned to eliminate duplicates Z: 10 11.816 1.666 0.629 0.800 1.000 0.889 CB 1.116 9 residues pruned to eliminate duplicates Z: 7 2.346 1.325 0.060 0.410 0.833 0.333 N 0.899 Z: 6 2.718 1.338 0.494 0.463 0.800 0.200 CB 0.789 Using tripeptides from previous cycle as seeds Z: 6 5.061 1.505 1.061 0.298 0.800 0.400 N 1.143 6 residues pruned to eliminate duplicates Z: 6 8.347 1.988 0.547 0.589 0.800 0.600 CB 1.393 Z: 8 12.806 1.943 0.410 0.913 1.000 0.857 O 1.251 8 residues pruned to eliminate duplicates Z: 24 15.232 1.767 0.310 0.591 0.913 0.652 CB 1.378 13 residues pruned to eliminate duplicates Z: 8 10.478 1.881 0.077 0.915 1.000 1.000 CB 1.381 8 residues pruned to eliminate duplicates Z: 26 21.364 1.865 0.289 0.739 1.000 0.760 CB 1.435 42 residues pruned to eliminate duplicates Z: 13 12.826 1.702 0.380 0.833 0.917 0.833 O 1.289 13 residues pruned to eliminate duplicates Z: 8 8.325 1.655 0.678 0.523 0.857 0.429 O 1.292 8 residues pruned to eliminate duplicates Z: 11 11.640 1.725 0.312 0.761 1.000 0.700 O 1.290 11 residues pruned to eliminate duplicates Z: 16 14.332 1.678 0.493 0.721 0.933 0.733 CB 1.296 16 residues pruned to eliminate duplicates Z: 28 14.035 1.775 0.263 0.568 0.852 0.519 CB 1.324 27 residues pruned to eliminate duplicates Z: 21 19.742 1.757 0.563 0.912 1.000 0.850 CB 1.138 23 residues pruned to eliminate duplicates Z: 12 16.039 1.843 0.427 0.878 0.909 0.727 O 1.468 12 residues pruned to eliminate duplicates Z: 20 11.598 1.603 0.720 0.596 0.789 0.316 CB 1.116 19 residues pruned to eliminate duplicates Z: 11 7.800 1.696 0.309 0.808 0.800 0.700 CB 1.062 11 residues pruned to eliminate duplicates Z: 11 8.549 1.601 0.403 0.749 1.000 0.400 CB 0.964 11 residues pruned to eliminate duplicates Z: 11 8.612 1.681 0.572 0.704 0.800 0.400 CB 1.070 11 residues pruned to eliminate duplicates Z: 9 6.045 1.660 0.471 0.748 0.875 0.500 CB 0.801 9 residues pruned to eliminate duplicates Z: 13 7.474 1.605 0.682 0.630 0.833 0.250 CB 0.849 Z: 12 8.169 1.597 0.487 0.719 0.909 0.636 CB 0.935 25 residues pruned to eliminate duplicates Z: 14 9.137 1.476 0.438 0.793 0.923 0.615 CB 1.001 14 residues pruned to eliminate duplicates Z: 8 5.511 1.411 0.591 0.608 1.000 0.714 CB 0.838 8 residues pruned to eliminate duplicates Z: 7 2.346 1.495 0.431 0.576 0.833 0.333 CB 0.499 7 residues pruned to eliminate duplicates Z: 8 2.557 1.489 0.273 0.652 1.000 0.571 CB 0.443 8 residues pruned to eliminate duplicates Z: 7 6.855 1.535 0.702 0.639 1.000 0.667 CB 0.940 8 residues pruned to eliminate duplicates Z: 6 2.854 1.543 0.064 0.248 1.000 0.600 CB 1.041 Z: 6 5.169 1.609 0.380 0.500 1.000 0.600 N 1.041 Z: 6 4.025 1.733 0.454 0.313 1.000 0.600 CB 0.879 3 residues pruned to eliminate duplicates Z: 13 7.303 1.648 0.524 0.608 0.917 0.750 CB 0.826 15 residues pruned to eliminate duplicates Z: 7 6.983 1.715 0.319 0.757 0.833 0.833 O 1.203 Z: 6 8.026 1.720 0.808 0.703 0.800 0.600 O 1.199 13 residues pruned to eliminate duplicates Z: 18 7.285 1.650 0.493 0.372 0.765 0.529 CB 1.076 15 residues pruned to eliminate duplicates Z: 8 7.977 1.658 0.545 0.744 0.857 0.429 CB 1.104 Z: 11 6.046 1.593 0.296 0.742 0.800 0.800 O 0.932 19 residues pruned to eliminate duplicates Z: 10 11.490 1.746 0.309 0.881 1.000 1.000 CB 1.215 10 residues pruned to eliminate duplicates Z: 20 13.400 1.650 0.562 0.629 0.895 0.737 CB 1.181 21 residues pruned to eliminate duplicates Z: 10 8.219 1.620 0.281 0.737 0.889 0.667 CB 1.201 10 residues pruned to eliminate duplicates Z: 11 6.582 1.604 0.371 0.473 0.800 0.500 O 1.216 8 residues pruned to eliminate duplicates Z: 9 10.001 1.677 0.397 0.851 1.000 0.875 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 9.041 1.672 0.317 0.809 1.000 0.750 CB 1.109 9 residues pruned to eliminate duplicates Z: 10 9.462 1.648 0.723 0.526 0.889 0.667 O 1.218 10 residues pruned to eliminate duplicates Z: 8 11.587 1.718 0.658 0.829 1.000 0.714 N 1.156 14 residues pruned to eliminate duplicates Z: 9 9.511 1.666 0.314 0.854 1.000 0.875 CB 1.134 9 residues pruned to eliminate duplicates Z: 14 7.378 1.615 0.358 0.696 0.846 0.462 CB 0.922 14 residues pruned to eliminate duplicates Z: 6 4.604 1.338 0.354 0.589 1.000 0.400 CB 1.043 Z: 7 9.485 1.550 0.772 0.878 1.000 1.000 CB 1.023 Z: 21 9.704 1.572 0.458 0.460 0.900 0.550 CB 1.096 20 residues pruned to eliminate duplicates Z: 10 10.333 1.497 0.432 0.778 1.000 0.667 CB 1.257 7 residues pruned to eliminate duplicates Z: 12 9.486 1.559 0.577 0.813 0.909 0.727 O 0.974 9 residues pruned to eliminate duplicates Z: 9 7.664 1.474 0.230 0.803 1.000 0.375 O 1.147 9 residues pruned to eliminate duplicates Z: 17 9.057 1.601 0.396 0.549 0.812 0.688 CB 1.189 17 residues pruned to eliminate duplicates Z: 18 14.614 1.630 0.539 0.678 1.000 0.647 CB 1.200 19 residues pruned to eliminate duplicates Z: 13 12.241 1.508 0.541 0.851 1.000 0.833 CB 1.126 12 residues pruned to eliminate duplicates Z: 10 10.618 1.633 0.412 0.915 1.000 1.000 CB 1.085 10 residues pruned to eliminate duplicates Z: 26 11.300 1.559 0.424 0.457 0.960 0.520 CB 1.107 26 residues pruned to eliminate duplicates Z: 7 9.280 1.854 0.652 0.860 1.000 1.000 O 0.910 7 residues pruned to eliminate duplicates Z: 9 7.382 1.688 0.612 0.408 0.875 0.375 CB 1.207 6 residues pruned to eliminate duplicates Z: 8 7.584 1.781 0.501 0.888 1.000 0.857 CB 0.772 8 residues pruned to eliminate duplicates Z: 7 5.522 1.942 0.653 0.712 0.833 0.833 CB 0.695 7 residues pruned to eliminate duplicates Z: 7 7.635 1.914 0.656 0.894 1.000 1.000 CB 0.706 7 residues pruned to eliminate duplicates Z: 7 8.204 1.957 0.337 0.698 0.833 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 7 7.336 1.861 0.333 0.878 1.000 1.000 CB 0.876 6 residues pruned to eliminate duplicates Z: 6 3.058 1.453 0.943 0.238 0.800 0.200 N 0.820 6 residues pruned to eliminate duplicates Z: 9 6.494 1.718 0.645 0.399 0.875 0.625 N 1.033 9 residues pruned to eliminate duplicates Z: 10 6.011 1.795 0.363 0.410 0.889 0.444 N 1.013 11 residues pruned to eliminate duplicates Z: 9 6.628 1.744 0.210 0.774 1.000 0.625 CB 0.872 7 residues pruned to eliminate duplicates Z: 8 7.592 1.814 0.262 0.686 1.000 0.429 CB 1.058 9 residues pruned to eliminate duplicates Z: 9 9.112 1.609 0.295 0.877 1.000 0.750 CB 1.123 8 residues pruned to eliminate duplicates Z: 7 6.785 1.648 0.306 0.821 1.000 0.833 CB 0.975 7 residues pruned to eliminate duplicates Z: 15 10.215 1.783 0.283 0.588 1.000 0.500 CB 1.097 14 residues pruned to eliminate duplicates Z: 7 7.041 1.665 0.293 0.841 1.000 0.833 CB 0.995 7 residues pruned to eliminate duplicates Z: 8 6.440 1.558 0.301 0.673 0.857 0.571 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 5.504 1.437 0.310 0.549 1.000 0.500 C 1.138 Z: 6 4.082 1.491 0.690 0.287 1.000 0.600 N 0.921 Z: 9 7.335 1.581 0.537 0.801 0.875 0.750 O 0.937 Z: 7 8.442 1.711 0.694 0.865 1.000 1.000 CB 0.871 9 residues pruned to eliminate duplicates Z: 11 8.634 1.584 0.624 0.711 0.900 0.600 CB 0.974 7 residues pruned to eliminate duplicates Z: 9 7.958 1.611 0.289 0.780 0.875 0.625 O 1.210 9 residues pruned to eliminate duplicates Z: 7 8.224 1.806 0.217 0.778 1.000 0.833 CB 1.195 7 residues pruned to eliminate duplicates Z: 8 6.159 1.740 0.398 0.810 0.857 0.714 CB 0.853 8 residues pruned to eliminate duplicates Z: 16 5.406 1.518 0.165 0.472 0.867 0.667 CB 0.937 16 residues pruned to eliminate duplicates Z: 9 6.194 1.646 0.624 0.502 1.000 0.625 CB 0.818 9 residues pruned to eliminate duplicates Z: 8 2.995 1.669 -0.030 0.333 0.857 0.714 CB 0.979 Z: 6 5.360 1.618 0.320 0.755 0.800 0.600 CB 1.118 4 residues pruned to eliminate duplicates Z: 8 7.899 1.678 0.125 0.906 1.000 1.000 O 1.126 5 residues pruned to eliminate duplicates Z: 7 5.606 1.672 0.374 0.616 0.833 0.500 N 1.071 7 residues pruned to eliminate duplicates Z: 8 6.941 1.748 0.285 0.576 0.857 0.714 O 1.266 8 residues pruned to eliminate duplicates Z: 8 7.490 1.708 0.287 0.741 0.857 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 11 6.188 1.717 0.071 0.572 0.800 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 14 8.209 1.589 0.259 0.569 0.923 0.538 CB 1.153 12 residues pruned to eliminate duplicates Z: 8 8.036 1.659 0.540 0.864 0.857 0.714 N 1.016 8 residues pruned to eliminate duplicates Z: 11 2.396 1.448 0.030 0.214 0.800 0.400 CB 0.889 11 residues pruned to eliminate duplicates Z: 6 2.494 1.454 0.549 0.257 0.800 0.600 CB 0.818 Z: 8 3.563 1.512 0.016 0.362 1.000 0.714 CB 1.017 6 residues pruned to eliminate duplicates Z: 11 6.172 1.709 0.332 0.643 0.800 0.500 CB 0.938 13 residues pruned to eliminate duplicates Z: 9 5.787 1.704 0.200 0.600 0.875 0.500 CB 1.040 8 residues pruned to eliminate duplicates Z: 7 5.547 1.842 0.136 0.811 1.000 0.500 CB 0.825 7 residues pruned to eliminate duplicates Z: 17 6.225 1.716 0.095 0.354 0.812 0.438 CB 1.194 17 residues pruned to eliminate duplicates Z: 8 4.107 1.730 0.024 0.570 1.000 0.286 CB 0.819 8 residues pruned to eliminate duplicates Z: 7 4.694 1.725 0.311 0.582 0.833 0.000 CB 0.940 7 residues pruned to eliminate duplicates Z: 10 3.625 1.616 0.209 0.402 0.778 0.333 CB 0.881 10 residues pruned to eliminate duplicates Z: 21 11.661 1.728 0.329 0.681 0.900 0.750 CB 1.068 21 residues pruned to eliminate duplicates Z: 17 9.690 1.701 0.516 0.469 0.938 0.438 CB 1.034 17 residues pruned to eliminate duplicates Z: 16 8.871 1.736 0.319 0.441 0.933 0.333 CB 1.138 17 residues pruned to eliminate duplicates Z: 12 5.039 1.534 0.262 0.492 0.727 0.545 CB 1.088 12 residues pruned to eliminate duplicates Z: 14 9.964 1.778 0.378 0.635 0.923 0.615 CB 1.077 14 residues pruned to eliminate duplicates Z: 18 9.895 1.599 0.435 0.560 0.882 0.353 CB 1.118 18 residues pruned to eliminate duplicates Z: 23 11.014 1.664 0.257 0.600 0.864 0.500 CB 1.182 23 residues pruned to eliminate duplicates Z: 18 4.031 1.627 0.214 0.502 0.824 0.471 CB 0.600 18 residues pruned to eliminate duplicates Z: 10 5.800 1.738 0.524 0.504 0.778 0.556 CB 0.935 10 residues pruned to eliminate duplicates Z: 7 2.918 1.865 0.289 0.697 0.833 0.667 CB 0.497 7 residues pruned to eliminate duplicates Z: 6 4.492 1.837 0.307 0.804 1.000 0.800 CB 0.642 6 residues pruned to eliminate duplicates Z: 9 2.955 1.674 0.381 0.705 0.750 0.500 CB 0.500 9 residues pruned to eliminate duplicates Z: 8 6.200 1.789 0.606 0.733 0.714 0.429 CB 0.926 8 residues pruned to eliminate duplicates Z: 16 9.045 1.734 0.391 0.748 0.867 0.533 CB 0.895 16 residues pruned to eliminate duplicates Z: 19 15.172 1.805 0.510 0.890 1.000 0.833 CB 0.945 19 residues pruned to eliminate duplicates Z: 9 7.810 1.622 0.712 0.475 0.750 0.500 O 1.360 9 residues pruned to eliminate duplicates Z: 15 8.036 1.673 0.414 0.541 0.857 0.500 CB 1.017 15 residues pruned to eliminate duplicates Z: 30 11.860 1.760 0.367 0.661 0.862 0.621 CB 0.915 30 residues pruned to eliminate duplicates Z: 10 9.789 1.839 0.360 0.841 1.000 0.556 CB 0.973 10 residues pruned to eliminate duplicates Z: 25 8.533 1.645 0.416 0.636 0.792 0.542 CB 0.831 25 residues pruned to eliminate duplicates Z: 18 8.883 1.726 0.492 0.602 0.824 0.471 CB 0.922 18 residues pruned to eliminate duplicates Z: 18 10.710 1.831 0.372 0.661 0.882 0.647 CB 1.010 18 residues pruned to eliminate duplicates Z: 16 7.575 1.699 0.465 0.747 0.867 0.667 CB 0.727 16 residues pruned to eliminate duplicates Z: 17 9.474 1.820 0.593 0.685 0.812 0.688 CB 0.849 17 residues pruned to eliminate duplicates Z: 13 10.458 1.609 0.620 0.869 1.000 0.583 CB 0.847 12 residues pruned to eliminate duplicates Z: 7 2.174 1.169 0.296 0.437 0.833 0.333 CB 0.750 Z: 7 7.138 1.840 0.261 0.727 0.833 0.500 CB 1.228 6 residues pruned to eliminate duplicates Z: 8 9.502 1.752 0.226 0.882 1.000 0.857 CB 1.211 7 residues pruned to eliminate duplicates Z: 8 6.680 1.723 0.076 0.905 1.000 1.000 CB 0.969 8 residues pruned to eliminate duplicates Z: 8 7.879 1.783 0.277 0.765 1.000 0.857 CB 1.034 6 residues pruned to eliminate duplicates Z: 6 5.995 1.887 0.056 0.865 1.000 1.000 CB 0.986 6 residues pruned to eliminate duplicates Z: 6 3.281 1.352 0.449 0.355 0.800 0.200 N 1.094 Z: 6 10.869 2.032 0.319 0.874 1.000 1.000 CB 1.320 6 residues pruned to eliminate duplicates Z: 11 8.633 1.721 0.404 0.626 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 10 9.271 1.776 0.297 0.704 1.000 0.667 CB 1.114 9 residues pruned to eliminate duplicates Z: 12 10.968 1.705 0.478 0.838 0.909 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 12 8.900 1.757 0.363 0.820 0.818 0.545 CB 1.038 12 residues pruned to eliminate duplicates Z: 8 9.445 1.817 0.477 0.846 0.857 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 7.368 1.800 0.223 0.761 0.875 0.625 CB 1.073 8 residues pruned to eliminate duplicates Z: 12 9.430 1.749 0.278 0.710 0.909 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 12 5.661 1.650 0.262 0.745 0.727 0.091 CB 0.905 12 residues pruned to eliminate duplicates Z: 11 10.823 1.786 0.427 0.737 0.900 0.600 N 1.206 11 residues pruned to eliminate duplicates Z: 9 7.212 1.768 -0.002 0.717 1.000 0.750 CB 1.188 8 residues pruned to eliminate duplicates 288 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 8 D: 6 E: 7 F: 6 G: 6 H: 9 I: 7 J: 7 K: 35 L: 11 M: 20 N: 15 O: 26 P: 11 Q: 14 R: 7 S: 33 T: 7 U: 10 V: 6 W: 13 X: 9 CC for partial structure against native data = 40.13 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.449, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.677 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2017 peaks > 0.5 sigma used to seed fragment search Space for about 932 unique residues taking solvent into account 373 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.692 1.970 0.509 0.749 0.800 0.800 CB 1.158 B: 12 12.300 1.710 0.550 0.836 1.000 0.727 CB 1.048 C: 6 10.851 1.868 0.257 0.873 1.000 1.000 CB 1.505 D: 10 6.199 1.577 0.397 0.392 0.889 0.556 CB 1.183 E: 7 7.049 1.812 0.326 0.653 0.833 0.667 CB 1.246 F: 8 9.082 1.848 0.201 0.805 1.000 0.857 CB 1.185 G: 9 11.210 1.791 0.169 0.869 1.000 0.875 CB 1.383 8 residues pruned to eliminate duplicates H: 11 7.433 1.639 0.234 0.893 1.000 0.800 CB 0.834 I: 7 3.943 1.783 0.311 0.378 0.667 0.500 CB 1.176 J: 6 10.078 2.049 0.049 0.683 1.000 0.800 N 1.773 K: 8 4.572 1.850 -0.112 0.640 1.000 0.714 CB 0.924 L: 6 12.982 1.972 0.589 0.824 1.000 1.000 CB 1.400 M: 17 6.833 1.769 0.354 0.487 0.688 0.375 CB 1.051 N: 7 5.650 1.827 0.352 0.855 1.000 1.000 CB 0.689 6 residues pruned to eliminate duplicates O: 7 5.055 1.793 0.265 0.632 1.000 0.500 CB 0.804 P: 6 4.260 1.637 0.719 0.289 0.800 0.400 CB 1.073 Q: 7 5.327 1.669 0.144 0.634 0.833 0.500 O 1.206 7 residues pruned to eliminate duplicates R: 6 8.029 1.765 0.252 0.869 1.000 0.800 O 1.187 S: 6 8.160 1.829 0.471 0.844 1.000 0.800 CB 1.009 T: 11 13.858 1.893 0.579 0.838 1.000 0.800 CB 1.096 U: 22 8.575 1.727 0.592 0.418 0.762 0.429 CB 0.973 22 residues pruned to eliminate duplicates V: 7 3.370 1.908 0.207 0.838 1.000 1.000 CB 0.447 7 residues pruned to eliminate duplicates W: 10 2.583 1.677 0.161 0.195 0.556 0.222 CB 1.146 X: 9 2.789 1.444 0.264 0.402 0.750 0.375 CB 0.798 Y: 6 3.389 1.839 0.133 0.731 0.600 0.600 CB 0.985 Z: 8 5.483 1.681 0.616 0.878 1.000 0.857 CB 0.554 Z: 7 3.772 1.439 0.124 0.770 1.000 0.500 CB 0.750 Z: 23 8.696 1.757 0.168 0.452 0.909 0.409 CB 1.044 13 residues pruned to eliminate duplicates Z: 6 4.304 1.595 -0.016 0.591 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 9 3.599 1.513 0.315 0.402 0.625 0.500 CB 1.135 Z: 8 3.884 1.648 0.710 0.442 0.571 0.429 CB 0.968 7 0.973 1.427 0.627 0.441 0.500 0.500 CB 0.364 ? Z: 10 9.094 1.720 0.549 0.874 1.000 0.889 CB 0.828 11 residues pruned to eliminate duplicates Z: 7 6.400 1.714 0.218 0.552 1.000 1.000 CB 1.189 Z: 10 3.648 1.313 0.655 0.300 0.778 0.444 CB 0.899 Z: 6 3.053 1.549 -0.053 0.487 0.800 0.600 CB 1.178 Z: 8 2.611 1.655 0.132 0.438 0.857 0.429 CB 0.655 5 residues pruned to eliminate duplicates Z: 11 8.767 1.709 0.423 0.860 1.000 0.600 CB 0.838 6 residues pruned to eliminate duplicates Z: 6 4.921 1.896 -0.083 0.645 1.000 0.800 CB 1.106 7 residues pruned to eliminate duplicates Z: 13 3.493 1.620 -0.004 0.339 0.750 0.417 N 0.993 Z: 17 7.007 1.886 -0.078 0.409 0.875 0.500 CB 1.265 Z: 12 8.954 1.531 0.659 0.709 0.818 0.636 N 1.075 19 residues pruned to eliminate duplicates Z: 12 6.176 1.781 0.202 0.516 0.727 0.455 CB 1.178 12 residues pruned to eliminate duplicates Z: 6 5.881 1.592 0.643 0.605 0.800 0.800 CB 1.138 5 residues pruned to eliminate duplicates Z: 13 11.009 1.562 0.505 0.844 1.000 0.750 CB 1.006 Z: 6 2.186 1.450 0.718 0.158 0.800 0.600 N 0.745 Z: 9 6.804 1.970 0.070 0.672 0.875 0.625 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 9.174 1.887 0.335 0.823 1.000 1.000 O 1.231 6 residues pruned to eliminate duplicates Z: 17 5.899 1.808 0.178 0.440 0.750 0.562 CB 0.982 18 residues pruned to eliminate duplicates Z: 6 7.625 1.827 0.529 0.342 1.000 0.600 N 1.450 3 residues pruned to eliminate duplicates Z: 7 10.028 1.792 0.958 0.870 0.833 0.833 N 1.022 7 residues pruned to eliminate duplicates Z: 6 7.580 1.956 -0.107 0.655 1.000 1.000 CB 1.681 Z: 6 3.693 1.398 0.168 0.481 1.000 0.600 CB 1.031 Z: 10 8.489 1.837 0.205 0.689 0.889 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 4.119 1.500 0.434 0.297 0.800 0.400 N 1.343 Z: 7 4.744 1.572 0.318 0.366 0.833 0.833 N 1.296 Z: 23 8.020 1.669 0.106 0.442 0.909 0.455 CB 1.082 16 residues pruned to eliminate duplicates Z: 6 2.211 1.898 0.062 0.349 0.400 0.400 CB 1.444 Z: 8 2.396 1.338 0.352 0.213 0.714 0.429 CB 0.984 Z: 6 2.582 1.268 0.435 0.453 0.800 0.200 N 0.832 Z: 6 2.308 1.166 0.657 0.444 0.800 0.800 CB 0.708 Z: 6 4.377 1.685 0.418 0.427 0.800 0.200 CB 1.105 Z: 10 9.547 1.659 0.242 0.892 1.000 0.889 CB 1.110 10 residues pruned to eliminate duplicates 6 0.732 1.232 0.373 0.332 0.800 0.600 CB 0.291 ? Z: 15 6.788 1.578 0.593 0.438 0.643 0.429 N 1.197 6 residues pruned to eliminate duplicates Z: 19 4.264 1.477 0.259 0.344 0.667 0.278 CB 0.961 Z: 9 6.326 1.548 0.611 0.600 0.875 0.500 N 0.932 Z: 8 4.557 1.592 0.349 0.330 0.857 0.286 CB 1.128 Z: 9 10.941 1.560 0.833 0.712 1.000 0.500 N 1.117 Z: 9 3.951 1.469 0.187 0.838 0.875 0.750 CB 0.684 Z: 6 5.549 1.748 0.355 0.598 0.800 0.800 O 1.193 6 residues pruned to eliminate duplicates Z: 7 4.569 1.766 0.249 0.631 1.000 0.667 O 0.747 Z: 14 5.658 1.666 0.040 0.785 0.846 0.692 CB 0.833 26 residues pruned to eliminate duplicates Z: 7 5.564 1.863 0.013 0.815 0.833 0.500 CB 1.098 Z: 6 3.913 1.832 -0.002 0.641 0.800 0.400 O 1.049 Z: 7 6.600 1.226 0.775 0.862 1.000 0.667 CB 0.909 Z: 6 3.083 1.367 -0.133 0.701 1.000 1.000 CB 0.968 Z: 7 3.233 1.582 -0.063 0.508 0.833 0.667 CB 1.061 Z: 6 4.206 1.751 -0.005 0.539 1.000 0.600 CB 1.039 Z: 12 5.682 1.704 0.199 0.708 0.909 0.636 CB 0.764 14 residues pruned to eliminate duplicates Z: 8 4.774 1.754 0.306 0.585 0.857 0.571 CB 0.847 5 residues pruned to eliminate duplicates Z: 9 3.264 1.410 0.484 0.229 0.875 0.625 CB 0.865 7 1.885 1.034 0.856 0.218 0.833 0.167 CB 0.670 ? Z: 8 4.510 1.525 0.207 0.823 0.857 0.857 CB 0.817 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.119 1.766 0.157 0.822 0.833 0.833 CB 1.110 Z: 6 7.334 1.805 0.215 0.880 1.000 1.000 CB 1.084 7 residues pruned to eliminate duplicates Z: 6 6.207 1.774 0.528 0.815 1.000 1.000 CB 0.779 6 residues pruned to eliminate duplicates Z: 6 5.770 1.813 -0.060 0.417 1.000 0.400 N 1.651 Z: 8 3.194 1.404 0.697 0.681 0.714 0.571 CB 0.601 6 residues pruned to eliminate duplicates Z: 7 4.554 1.418 1.018 0.628 0.667 0.500 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 4.132 1.504 0.927 0.573 0.625 0.250 CB 0.752 8 residues pruned to eliminate duplicates Z: 7 2.202 1.388 0.706 0.699 0.833 0.333 CB 0.380 7 residues pruned to eliminate duplicates Z: 6 2.473 1.882 -0.284 0.308 0.800 0.400 CB 1.270 Z: 6 3.098 1.766 -0.060 0.574 1.000 0.800 CB 0.777 Z: 7 4.341 1.558 0.277 0.456 1.000 0.500 O 0.932 13 residues pruned to eliminate duplicates Z: 7 3.568 1.706 0.194 0.603 0.833 0.500 CB 0.778 5 residues pruned to eliminate duplicates Z: 7 13.641 1.973 0.525 0.807 1.000 0.667 CB 1.416 6 residues pruned to eliminate duplicates Z: 16 11.637 1.643 0.480 0.716 0.800 0.600 O 1.270 35 residues pruned to eliminate duplicates Z: 9 14.644 1.951 0.526 0.868 0.750 0.500 CB 1.695 9 residues pruned to eliminate duplicates Z: 8 11.609 1.781 0.425 0.844 0.857 0.714 CB 1.502 8 residues pruned to eliminate duplicates 8 1.592 1.613 0.471 0.071 0.571 0.143 CB 0.776 ? Z: 22 12.746 1.853 0.301 0.563 0.857 0.476 CB 1.266 27 residues pruned to eliminate duplicates Z: 15 14.336 1.671 0.674 0.790 0.786 0.214 N 1.351 15 residues pruned to eliminate duplicates Z: 17 14.124 1.668 0.704 0.680 0.938 0.500 CB 1.123 17 residues pruned to eliminate duplicates Z: 13 9.083 1.704 0.597 0.548 0.833 0.417 CB 1.103 13 residues pruned to eliminate duplicates Z: 28 15.842 1.811 0.299 0.630 0.963 0.630 CB 1.191 28 residues pruned to eliminate duplicates Z: 10 6.444 1.834 0.340 0.431 0.667 0.333 O 1.408 10 residues pruned to eliminate duplicates Z: 12 9.100 1.653 0.383 0.639 0.909 0.455 CB 1.159 12 residues pruned to eliminate duplicates Z: 16 6.762 1.688 0.431 0.463 0.667 0.333 CB 1.126 16 residues pruned to eliminate duplicates Z: 15 6.548 1.744 0.595 0.446 0.714 0.357 CB 0.930 15 residues pruned to eliminate duplicates Z: 6 4.183 1.712 0.355 0.686 0.600 0.200 CB 1.133 6 residues pruned to eliminate duplicates Z: 13 7.958 1.679 0.673 0.660 0.750 0.667 CB 0.940 12 residues pruned to eliminate duplicates Z: 10 9.432 1.625 0.897 0.833 0.889 0.778 CB 0.861 Z: 12 9.728 1.597 0.345 0.777 1.000 0.727 CB 1.070 12 residues pruned to eliminate duplicates Z: 9 8.273 1.626 0.784 0.793 0.875 0.500 CB 0.891 9 residues pruned to eliminate duplicates Z: 6 2.934 1.929 0.166 0.628 0.600 0.400 CB 0.862 6 residues pruned to eliminate duplicates Z: 8 5.977 1.736 0.304 0.600 0.857 0.429 CB 1.059 9 residues pruned to eliminate duplicates Z: 7 4.122 1.575 0.341 0.455 1.000 0.667 CB 0.834 Z: 7 4.968 1.480 0.491 0.465 0.833 0.667 CB 1.143 6 residues pruned to eliminate duplicates Z: 6 2.384 1.656 0.521 0.365 0.600 0.600 CB 0.816 Z: 10 5.545 1.740 0.137 0.640 0.889 0.556 CB 0.922 16 residues pruned to eliminate duplicates Z: 6 9.503 2.092 0.096 0.851 1.000 1.000 CB 1.372 6 residues pruned to eliminate duplicates Z: 11 13.651 1.945 0.624 0.592 0.900 0.500 CB 1.390 11 residues pruned to eliminate duplicates Z: 8 11.627 1.898 0.586 0.790 1.000 0.857 CB 1.132 8 residues pruned to eliminate duplicates Z: 11 9.446 1.855 0.542 0.642 0.800 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 20 10.088 1.675 0.408 0.555 0.895 0.737 CB 1.040 19 residues pruned to eliminate duplicates Z: 11 14.692 1.766 0.649 0.906 1.000 1.000 CB 1.135 11 residues pruned to eliminate duplicates Z: 23 10.356 1.669 0.280 0.579 1.000 0.636 CB 0.958 30 residues pruned to eliminate duplicates Z: 12 11.768 1.933 0.193 0.893 1.000 0.909 CB 1.104 12 residues pruned to eliminate duplicates Z: 20 10.886 1.744 0.367 0.549 1.000 0.579 CB 0.999 20 residues pruned to eliminate duplicates Z: 18 5.811 1.705 0.262 0.403 0.882 0.353 CB 0.822 18 residues pruned to eliminate duplicates Z: 15 4.101 1.324 0.209 0.166 0.929 0.429 CB 1.107 Z: 7 4.063 1.588 0.490 0.639 0.833 0.333 O 0.739 6 residues pruned to eliminate duplicates Z: 7 4.109 1.565 0.734 0.633 0.667 0.667 O 0.819 7 residues pruned to eliminate duplicates Z: 8 4.184 1.779 0.360 0.571 0.857 0.857 CB 0.712 8 residues pruned to eliminate duplicates Z: 9 4.247 1.682 0.368 0.552 0.750 0.625 CB 0.827 7 residues pruned to eliminate duplicates Z: 8 9.178 1.745 0.479 0.887 1.000 1.000 CB 0.969 9 residues pruned to eliminate duplicates Z: 7 9.022 1.780 0.360 0.779 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 11 6.675 1.657 0.415 0.440 0.900 0.500 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 7.162 1.657 0.336 0.690 1.000 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 2.322 1.404 -0.040 0.272 0.857 0.429 CB 0.983 Z: 6 4.459 1.486 0.392 0.651 1.000 0.600 CB 0.838 4 residues pruned to eliminate duplicates Z: 6 3.125 1.618 0.028 0.522 1.000 0.400 CB 0.822 4 residues pruned to eliminate duplicates Z: 7 4.039 1.571 0.111 0.528 1.000 0.667 CB 0.919 9 residues pruned to eliminate duplicates Z: 11 5.606 1.607 0.225 0.617 0.800 0.500 O 1.008 11 residues pruned to eliminate duplicates Z: 9 5.827 1.708 0.360 0.358 1.000 0.375 N 1.033 14 residues pruned to eliminate duplicates Z: 15 8.344 1.612 0.445 0.451 0.929 0.786 CB 1.084 15 residues pruned to eliminate duplicates Z: 17 8.886 1.683 0.323 0.501 0.875 0.500 CB 1.139 17 residues pruned to eliminate duplicates Z: 11 7.580 1.715 0.359 0.462 1.000 0.600 CB 1.070 12 residues pruned to eliminate duplicates Z: 11 7.489 1.775 0.234 0.496 0.900 0.400 CB 1.206 11 residues pruned to eliminate duplicates Z: 12 7.766 1.763 0.399 0.608 0.909 0.818 CB 0.943 12 residues pruned to eliminate duplicates Z: 11 15.282 1.803 0.725 0.879 1.000 0.800 CB 1.127 9 residues pruned to eliminate duplicates Z: 22 12.253 1.603 0.532 0.574 0.952 0.714 CB 1.064 19 residues pruned to eliminate duplicates Z: 12 13.125 1.789 0.490 0.867 1.000 0.818 CB 1.086 14 residues pruned to eliminate duplicates Z: 10 14.702 1.812 0.665 0.834 1.000 0.889 CB 1.218 10 residues pruned to eliminate duplicates Z: 9 9.755 1.795 0.729 0.708 0.750 0.375 CB 1.227 9 residues pruned to eliminate duplicates Z: 12 3.610 1.653 0.465 0.398 0.818 0.273 CB 0.612 Z: 9 7.011 1.678 0.807 0.650 1.000 0.500 CB 0.711 21 residues pruned to eliminate duplicates Z: 6 7.118 1.823 0.558 0.799 1.000 0.800 CB 0.863 6 residues pruned to eliminate duplicates Z: 8 8.621 1.829 0.264 0.614 1.000 0.429 CB 1.265 6 residues pruned to eliminate duplicates Z: 6 9.193 1.894 0.817 0.844 1.000 0.800 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 10.126 1.831 0.531 0.883 1.000 0.857 CB 0.987 8 residues pruned to eliminate duplicates Z: 9 8.140 1.773 0.549 0.876 0.875 0.875 CB 0.871 9 residues pruned to eliminate duplicates Z: 7 2.586 1.548 0.180 0.378 0.833 0.167 N 0.790 Z: 9 9.858 1.779 0.361 0.615 1.000 0.500 CB 1.291 7 residues pruned to eliminate duplicates Z: 7 9.143 1.661 0.469 0.848 1.000 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 14 8.815 1.695 0.270 0.570 1.000 0.538 CB 1.062 17 residues pruned to eliminate duplicates Z: 8 7.564 1.643 0.437 0.750 0.857 0.571 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 8.546 1.677 0.494 0.786 0.857 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 6 6.679 1.730 0.289 0.825 1.000 0.800 CB 1.011 6 residues pruned to eliminate duplicates Z: 13 7.034 1.641 0.116 0.604 1.000 0.500 CB 1.004 13 residues pruned to eliminate duplicates Z: 7 3.917 1.352 0.312 0.682 0.833 0.167 O 0.916 Z: 9 3.343 1.313 0.192 0.495 0.875 0.375 O 0.867 6 residues pruned to eliminate duplicates Z: 7 3.010 1.822 0.372 0.743 1.000 0.833 CB 0.396 7 residues pruned to eliminate duplicates Z: 21 8.833 1.720 0.161 0.463 0.950 0.450 CB 1.081 21 residues pruned to eliminate duplicates Z: 18 6.427 1.722 -0.022 0.466 0.882 0.353 CB 1.086 18 residues pruned to eliminate duplicates Z: 14 4.947 1.604 -0.013 0.587 0.923 0.462 CB 0.864 13 residues pruned to eliminate duplicates Z: 6 3.396 1.497 0.508 0.324 1.000 0.600 N 0.817 6 residues pruned to eliminate duplicates Z: 12 3.512 1.792 -0.164 0.411 0.909 0.636 CB 0.853 12 residues pruned to eliminate duplicates Z: 20 7.950 1.696 0.238 0.466 0.895 0.421 CB 1.005 20 residues pruned to eliminate duplicates Z: 17 8.288 1.714 0.287 0.506 0.938 0.562 CB 0.996 17 residues pruned to eliminate duplicates Z: 17 7.232 1.785 0.146 0.516 0.875 0.375 CB 0.994 17 residues pruned to eliminate duplicates Z: 19 11.905 1.769 0.392 0.541 0.944 0.556 CB 1.158 19 residues pruned to eliminate duplicates Z: 8 5.401 1.814 0.342 0.422 0.714 0.429 N 1.273 Z: 12 14.995 1.753 0.471 0.838 1.000 0.818 CB 1.310 20 residues pruned to eliminate duplicates Z: 14 8.900 1.778 0.267 0.503 0.846 0.385 CB 1.291 14 residues pruned to eliminate duplicates Z: 8 6.388 1.843 0.523 0.599 0.714 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 5.220 1.846 0.278 0.762 0.714 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 16 9.287 1.653 0.373 0.585 0.933 0.667 CB 1.043 16 residues pruned to eliminate duplicates Z: 9 3.965 1.475 0.720 0.435 0.875 0.375 CB 0.675 Z: 13 13.656 1.704 0.847 0.894 0.917 0.750 CB 0.980 22 residues pruned to eliminate duplicates Z: 9 4.271 1.532 0.322 0.445 0.750 0.500 CB 1.052 Z: 14 11.682 1.785 0.544 0.857 0.769 0.692 CB 1.126 23 residues pruned to eliminate duplicates Z: 17 8.329 1.772 0.187 0.518 0.875 0.375 N 1.111 17 residues pruned to eliminate duplicates Z: 15 7.506 1.787 0.211 0.729 0.714 0.500 N 1.056 15 residues pruned to eliminate duplicates Z: 19 8.725 1.726 0.169 0.471 0.889 0.333 CB 1.181 19 residues pruned to eliminate duplicates Z: 16 11.186 1.853 0.455 0.651 0.867 0.533 CB 1.074 16 residues pruned to eliminate duplicates Z: 12 9.825 1.790 0.421 0.861 1.000 0.909 CB 0.856 11 residues pruned to eliminate duplicates Z: 13 5.896 1.761 0.246 0.861 1.000 0.500 CB 0.570 13 residues pruned to eliminate duplicates Z: 7 2.755 1.801 0.163 0.700 1.000 0.667 CB 0.447 7 residues pruned to eliminate duplicates Z: 6 3.895 1.913 0.327 0.805 1.000 0.600 CB 0.526 6 residues pruned to eliminate duplicates Z: 9 6.183 1.861 0.534 0.675 0.875 0.750 CB 0.745 9 residues pruned to eliminate duplicates Z: 6 2.148 1.343 0.585 0.246 0.800 0.400 CB 0.756 Z: 6 7.725 1.973 0.131 0.788 1.000 0.600 CB 1.202 5 residues pruned to eliminate duplicates Z: 7 3.946 1.891 0.049 0.696 0.833 0.667 CB 0.814 6 residues pruned to eliminate duplicates Z: 8 7.089 1.759 0.309 0.759 0.857 0.714 CB 1.079 8 residues pruned to eliminate duplicates Z: 8 7.504 1.729 0.243 0.859 1.000 0.857 CB 0.971 8 residues pruned to eliminate duplicates Z: 7 8.544 1.776 0.261 0.831 1.000 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 7.640 1.697 0.634 0.787 1.000 0.714 CB 0.809 8 residues pruned to eliminate duplicates Z: 7 9.642 1.990 0.387 0.822 0.833 0.833 CB 1.295 15 residues pruned to eliminate duplicates Z: 9 11.765 1.769 0.656 0.702 0.875 0.625 CB 1.350 9 residues pruned to eliminate duplicates Z: 10 10.732 1.835 0.455 0.689 0.889 0.889 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 8.744 1.889 0.297 0.794 1.000 0.667 N 1.126 7 residues pruned to eliminate duplicates Z: 9 6.365 1.821 0.044 0.587 0.750 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 11 9.051 1.814 0.157 0.695 0.900 0.900 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 11.705 1.786 0.428 0.750 0.900 0.800 CB 1.290 9 residues pruned to eliminate duplicates Z: 12 12.528 1.739 0.472 0.788 0.909 0.636 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 10.560 1.650 0.355 0.796 0.909 0.545 N 1.208 11 residues pruned to eliminate duplicates Z: 12 13.710 1.747 0.516 0.841 0.909 0.364 CB 1.280 12 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 7 F: 9 G: 33 H: 8 I: 23 J: 10 K: 26 L: 14 M: 37 N: 8 O: 14 P: 6 CC for partial structure against native data = 36.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.509, Connect. = 0.576 for dens.mod. cycle 1 = 0.306, Contrast = 0.588, Connect. = 0.618 for dens.mod. cycle 2 = 0.307, Contrast = 0.660, Connect. = 0.672 for dens.mod. cycle 3 = 0.307, Contrast = 0.651, Connect. = 0.679 for dens.mod. cycle 4 = 0.307, Contrast = 0.650, Connect. = 0.685 for dens.mod. cycle 5 = 0.307, Contrast = 0.643, Connect. = 0.689 for dens.mod. cycle 6 = 0.307, Contrast = 0.639, Connect. = 0.692 for dens.mod. cycle 7 = 0.307, Contrast = 0.634, Connect. = 0.694 for dens.mod. cycle 8 = 0.307, Contrast = 0.632, Connect. = 0.695 for dens.mod. cycle 9 = 0.307, Contrast = 0.628, Connect. = 0.697 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.31 - 5.01 - 4.37 - 3.96 - 3.68 - 3.46 - 3.29 - 3.14 - 3.02 - 2.91 0.708 0.777 0.808 0.808 0.780 0.762 0.747 0.717 0.643 0.633 0.953 0.971 0.977 0.973 0.961 0.950 0.943 0.919 0.847 0.843 N 1796 1787 1793 1821 1769 1842 1728 1846 1705 1788 Estimated mean FOM = 0.739 Pseudo-free CC = 75.37 % Best trace (cycle 2 with CC 42.64%) was saved as ./1vkz-2.9-parrot-noncs/1vkz-2.9-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 0.9 - FFTs and peak-searches 4.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 292.5 - Tripeptide search 970.5 - Chain tracing 0.0 - NCS analysis 6.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:06:01 Total time: 1275.96 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 21.36 Used memory is bytes: 2130856