null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:33:32 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: ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.ins Phases from ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phi Native data from ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.hkl Listing output to ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.lst Phases output to ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 21657 Reflections read from file ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phi 21657 Reflections read from file ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.hkl 21657 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000128h^2 -0.000151k^2 +0.000286l^2 +0.000000kl +0.000319hl +0.000000hk 2420 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 49 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|> = 0.725 = 0.284, Contrast = 0.065, Connect. = 0.409 for dens.mod. cycle 1 = 0.287, Contrast = 0.150, Connect. = 0.444 for dens.mod. cycle 2 = 0.292, Contrast = 0.236, Connect. = 0.515 for dens.mod. cycle 3 = 0.297, Contrast = 0.308, Connect. = 0.564 for dens.mod. cycle 4 = 0.300, Contrast = 0.357, Connect. = 0.589 for dens.mod. cycle 5 = 0.300, Contrast = 0.394, Connect. = 0.607 for dens.mod. cycle 6 = 0.300, Contrast = 0.425, Connect. = 0.620 for dens.mod. cycle 7 = 0.300, Contrast = 0.448, Connect. = 0.629 for dens.mod. cycle 8 = 0.300, Contrast = 0.465, Connect. = 0.637 for dens.mod. cycle 9 = 0.300, Contrast = 0.478, Connect. = 0.643 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2571 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 693 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.646 1.548 0.547 0.300 0.800 0.400 CB 1.065 6 0.843 1.761 -0.219 0.240 0.600 0.200 CB 0.617 ? B: 6 5.065 1.764 0.021 0.522 1.000 0.600 N 1.231 C: 10 5.791 1.524 0.556 0.295 0.778 0.667 N 1.316 D: 9 9.489 1.536 0.633 0.779 1.000 0.625 CB 1.046 E: 7 3.548 1.363 0.373 0.396 1.000 0.333 CB 0.863 F: 6 5.102 1.375 0.253 0.694 1.000 0.800 N 1.109 G: 10 4.549 1.542 0.569 0.215 0.778 0.444 CB 1.127 H: 10 2.577 1.639 -0.045 0.207 0.556 0.333 CB 1.397 I: 6 6.218 1.562 0.229 0.661 1.000 0.800 CB 1.248 J: 10 4.187 1.553 0.521 0.272 0.667 0.556 N 1.149 K: 6 3.560 1.510 0.307 0.354 0.800 0.600 N 1.180 L: 6 6.336 1.211 0.918 0.662 1.000 1.000 N 1.051 M: 9 4.145 1.703 0.338 0.283 0.625 0.375 CB 1.315 N: 6 2.281 1.347 0.295 0.510 0.600 0.600 N 0.965 O: 6 2.900 1.383 0.446 0.414 0.800 0.600 CB 0.888 P: 9 5.420 1.522 0.379 0.377 0.875 0.500 N 1.189 Q: 6 3.667 1.734 0.596 0.317 0.600 0.600 N 1.209 6 residues pruned to eliminate duplicates R: 6 2.378 1.694 0.108 0.274 0.600 0.400 O 1.219 S: 6 3.277 1.647 0.360 0.439 0.600 0.400 CB 1.160 T: 7 4.347 1.518 0.143 0.517 1.000 0.667 CB 1.006 U: 10 6.105 1.562 0.710 0.395 0.778 0.444 N 1.094 V: 8 3.504 1.370 0.011 0.452 1.000 0.429 CB 1.005 7 1.301 1.498 0.219 0.083 0.500 0.333 CB 0.998 ? W: 7 2.278 1.261 0.318 0.355 0.833 0.667 CB 0.786 X: 6 5.142 1.198 0.572 0.804 1.000 0.600 C 0.936 Y: 13 3.299 1.405 0.422 0.291 0.667 0.500 CB 0.904 6 1.363 1.631 -0.033 0.100 0.800 0.600 CB 0.805 ? 6 1.993 1.241 0.465 0.265 0.800 0.600 CB 0.801 ? Z: 8 2.206 1.450 -0.140 0.365 0.714 0.571 O 1.082 Z: 6 3.670 1.084 0.804 0.561 0.800 0.400 O 0.989 Z: 7 5.983 1.333 0.600 0.860 0.833 0.667 O 1.011 Z: 7 3.434 1.315 0.319 0.345 0.833 0.500 CB 1.149 Z: 10 3.462 1.306 0.421 0.284 0.889 0.444 CB 0.892 6 1.770 1.192 0.963 0.299 0.600 0.400 CB 0.706 ? Z: 6 4.099 1.339 0.605 0.525 0.800 0.600 CB 1.041 Z: 6 6.031 1.272 0.455 0.850 1.000 0.800 N 1.080 Z: 6 5.109 1.325 0.546 0.747 1.000 0.600 O 0.894 Z: 8 6.223 1.580 0.536 0.487 0.857 0.714 CB 1.145 Z: 8 4.129 1.568 0.735 0.412 0.857 0.286 CB 0.734 7 1.817 1.186 0.451 0.349 0.500 0.333 C 1.015 ? Z: 11 4.013 1.552 0.135 0.271 0.800 0.300 CB 1.168 Z: 9 2.527 1.420 -0.004 0.300 1.000 0.625 CB 0.789 Z: 7 4.603 1.188 0.725 0.616 1.000 0.500 CB 0.822 Z: 8 4.587 1.620 0.580 0.331 0.714 0.429 CB 1.141 Z: 6 3.131 1.559 0.147 0.270 0.800 0.200 CB 1.271 Z: 6 2.876 1.430 0.156 0.416 0.800 0.600 N 1.061 6 1.773 1.251 0.291 0.362 0.800 0.600 N 0.712 ? Z: 6 2.711 1.389 0.504 0.448 0.800 0.400 CB 0.765 Z: 6 3.564 1.553 0.073 0.288 1.000 0.600 CB 1.214 4 residues pruned to eliminate duplicates 6 1.349 1.275 0.079 0.300 0.600 0.400 CB 0.914 ? Z: 6 4.456 1.403 0.585 0.655 0.800 0.400 O 0.970 7 1.396 1.225 -0.128 0.263 0.833 0.500 CB 0.839 ? Z: 6 3.188 1.398 0.170 0.570 0.800 0.600 CB 1.018 Z: 6 2.831 1.540 -0.003 0.455 0.800 0.400 O 1.080 Z: 6 2.818 1.517 0.548 0.351 0.600 0.600 O 1.050 Z: 10 2.723 1.319 0.491 0.229 0.778 0.556 N 0.814 Z: 7 2.698 1.320 0.534 0.330 1.000 0.500 CB 0.655 Z: 8 2.477 1.492 0.377 0.104 0.714 0.429 N 1.056 Z: 6 2.222 1.387 1.234 0.296 0.400 0.400 CB 1.008 Z: 7 4.991 1.612 0.314 0.617 0.667 0.500 N 1.292 Z: 6 2.361 1.232 0.723 0.305 0.600 0.400 CB 1.030 Z: 6 2.093 1.353 0.122 0.402 0.600 0.400 O 1.140 6 1.763 1.448 0.220 0.299 0.600 0.600 CB 0.930 ? 6 1.109 1.325 0.304 0.294 1.000 0.600 CB 0.362 ? Z: 8 3.986 1.332 0.472 0.582 0.857 0.571 N 0.828 Z: 6 3.527 1.419 0.468 0.479 0.800 0.400 N 0.967 Z: 6 3.150 1.437 0.352 0.399 0.800 0.600 CB 1.008 Z: 10 2.133 1.270 0.369 0.206 0.667 0.222 CB 0.869 Z: 9 2.467 1.316 0.563 0.257 0.625 0.375 N 0.896 Z: 8 3.208 1.440 0.386 0.223 0.714 0.429 N 1.176 4 residues pruned to eliminate duplicates Z: 6 4.648 1.673 -0.201 0.804 1.000 0.800 CB 1.193 Z: 6 2.395 1.301 0.687 0.274 0.800 0.400 CB 0.788 Z: 10 2.944 1.440 0.266 0.303 0.778 0.222 N 0.862 Z: 8 4.917 1.577 0.352 0.329 0.857 0.571 O 1.227 Z: 6 2.458 1.349 0.187 0.299 1.000 0.800 N 0.859 Z: 6 2.753 1.573 0.486 0.261 0.600 0.600 CB 1.153 Z: 6 4.575 1.372 0.642 0.460 0.800 0.400 N 1.183 Z: 8 4.660 1.362 0.350 0.509 1.000 0.429 O 0.949 Z: 9 3.522 1.401 0.404 0.527 1.000 0.625 CB 0.616 Z: 9 2.138 1.214 0.474 0.215 0.750 0.250 O 0.788 6 1.656 1.098 0.390 0.371 0.800 0.400 CB 0.696 ? Z: 6 5.127 1.538 0.487 0.808 1.000 0.800 CB 0.766 Z: 6 2.031 1.136 0.689 0.376 1.000 0.400 CB 0.540 Z: 6 3.095 1.364 0.580 0.572 0.600 0.400 CB 0.999 Z: 8 2.527 1.353 0.583 0.244 0.571 0.429 CB 1.048 Z: 6 2.775 1.458 0.252 0.377 0.800 0.600 N 0.969 Z: 8 3.695 1.356 0.165 0.420 0.857 0.429 CB 1.121 Z: 8 4.370 1.340 0.664 0.466 0.714 0.286 O 1.074 Z: 8 2.311 1.408 0.211 0.252 0.714 0.429 N 0.954 Z: 7 5.684 1.651 -0.064 0.782 1.000 0.667 O 1.172 5 residues pruned to eliminate duplicates Z: 10 5.306 1.678 0.592 0.255 0.667 0.556 CB 1.315 Z: 10 4.354 1.586 0.236 0.268 0.889 0.556 CB 1.085 Z: 8 3.540 1.300 0.491 0.383 1.000 0.286 CB 0.782 Z: 9 4.164 1.530 0.824 0.274 0.625 0.375 CB 1.090 7 1.496 1.308 0.595 0.083 0.833 0.667 N 0.602 ? Z: 6 5.228 1.369 0.792 0.664 0.800 0.800 CA 1.024 Z: 10 2.776 1.174 0.623 0.230 0.667 0.333 O 0.998 Z: 7 5.050 1.494 0.979 0.339 0.667 0.333 N 1.247 Z: 6 2.900 1.398 0.385 0.473 0.800 0.800 CB 0.860 Z: 6 2.475 1.361 0.381 0.302 0.800 0.800 CA 0.918 Z: 6 2.576 1.172 0.420 0.378 1.000 0.600 CB 0.788 6 1.875 1.078 0.574 0.604 0.800 0.600 N 0.560 ? 7 1.563 1.251 0.024 0.253 0.667 0.500 O 0.992 ? 6 1.981 1.302 0.559 0.286 0.600 0.400 O 0.926 ? Z: 13 5.640 1.512 0.529 0.279 0.833 0.500 N 1.085 10 residues pruned to eliminate duplicates Z: 9 2.285 1.321 0.448 0.215 0.625 0.375 CB 0.945 Z: 10 4.936 1.593 0.824 0.181 0.667 0.333 CB 1.246 6 1.902 1.259 0.144 0.296 0.800 0.800 CB 0.927 ? Z: 6 2.839 1.518 0.683 0.282 0.600 0.400 CB 1.058 Z: 6 2.163 1.151 0.087 0.687 0.800 0.800 O 0.814 Z: 8 3.523 1.372 0.623 0.556 0.571 0.286 N 0.991 Z: 9 2.518 1.201 0.788 0.195 0.750 0.375 N 0.796 Z: 7 2.246 1.249 0.259 0.329 0.667 0.500 CB 1.054 Z: 9 3.708 1.500 0.251 0.258 0.750 0.500 O 1.228 Z: 14 4.425 1.475 0.264 0.244 0.769 0.462 CB 1.150 Z: 6 2.404 1.383 0.075 0.438 0.800 0.400 N 0.964 Z: 7 2.572 1.329 0.275 0.284 0.833 0.500 N 0.949 Z: 6 2.853 1.244 0.159 0.536 0.800 0.800 C 1.068 Z: 12 2.423 1.336 0.547 0.140 0.636 0.273 CB 0.867 190 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 6 E: 7 F: 8 G: 6 H: 7 I: 6 J: 6 K: 7 L: 6 M: 7 N: 8 O: 6 P: 6 Q: 8 R: 6 S: 8 T: 6 U: 8 V: 6 W: 7 X: 13 Y: 9 Z: 6 Z: 6 CC for partial structure against native data = 7.52 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.346, Connect. = 0.547 for dens.mod. cycle 1 = 0.300, Contrast = 0.421, Connect. = 0.572 for dens.mod. cycle 2 = 0.300, Contrast = 0.483, Connect. = 0.616 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.634 for dens.mod. cycle 4 = 0.300, Contrast = 0.519, Connect. = 0.644 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.650 for dens.mod. cycle 6 = 0.300, Contrast = 0.533, Connect. = 0.655 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.658 for dens.mod. cycle 8 = 0.300, Contrast = 0.539, Connect. = 0.660 for dens.mod. cycle 9 = 0.300, Contrast = 0.540, Connect. = 0.663 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2527 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 630 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.993 1.907 0.639 0.185 0.625 0.500 N 1.585 B: 8 8.447 2.010 0.271 0.450 0.857 0.429 CB 1.534 C: 6 9.172 1.947 0.601 0.779 0.800 0.800 O 1.286 D: 8 10.620 1.867 0.262 0.603 1.000 0.714 CB 1.546 E: 7 6.413 1.736 0.449 0.381 1.000 0.667 N 1.181 F: 8 3.061 1.484 0.393 0.281 0.714 0.429 CB 1.004 G: 9 4.537 1.674 0.838 0.195 0.750 0.125 CB 1.000 H: 7 4.386 1.923 -0.070 0.423 0.833 0.667 CB 1.302 9 residues pruned to eliminate duplicates I: 6 11.407 1.946 0.831 0.865 0.800 0.800 CB 1.311 6 residues pruned to eliminate duplicates J: 7 13.134 1.712 0.960 0.862 1.000 0.667 CB 1.173 6 residues pruned to eliminate duplicates K: 7 6.490 1.850 0.357 0.616 0.667 0.500 CB 1.418 L: 8 3.252 1.662 -0.018 0.388 0.714 0.286 CB 1.189 6 1.480 1.657 1.114 0.100 0.600 0.200 CB 0.525 ? M: 6 9.039 1.775 0.658 0.762 0.800 0.800 CB 1.360 N: 8 3.254 1.806 0.065 0.382 0.714 0.429 CB 1.015 O: 10 4.844 1.696 0.140 0.475 0.778 0.444 CB 1.101 10 residues pruned to eliminate duplicates P: 7 2.175 1.575 -0.025 0.517 0.500 0.333 CB 1.137 Q: 7 5.252 1.664 0.365 0.547 1.000 0.667 CB 0.902 R: 7 9.309 1.647 0.608 0.804 0.833 0.667 O 1.320 S: 10 6.357 1.864 0.046 0.383 1.000 0.333 CB 1.231 10 residues pruned to eliminate duplicates T: 6 2.520 1.316 0.347 0.548 1.000 0.600 CB 0.607 U: 11 4.086 1.537 0.194 0.301 0.900 0.500 CB 0.977 4 residues pruned to eliminate duplicates V: 7 11.770 1.613 0.878 0.776 1.000 0.500 CB 1.243 W: 9 4.965 1.421 0.404 0.732 0.875 0.250 CB 0.816 X: 7 5.384 1.741 0.295 0.500 0.833 0.333 CB 1.171 3 residues pruned to eliminate duplicates Y: 6 3.827 1.376 0.057 0.606 1.000 0.800 CB 1.065 Z: 8 4.519 1.484 0.752 0.262 0.714 0.429 CB 1.206 Z: 6 6.790 1.800 0.355 0.738 0.800 0.800 O 1.256 6 residues pruned to eliminate duplicates Z: 8 12.159 2.028 0.404 0.874 1.000 0.857 CB 1.175 Z: 9 4.234 1.642 0.015 0.426 0.750 0.500 N 1.294 Z: 7 6.849 1.962 0.238 0.364 0.833 0.500 O 1.600 Z: 9 8.996 1.998 0.218 0.491 0.875 0.750 CB 1.508 21 residues pruned to eliminate duplicates Z: 6 2.413 1.739 0.034 0.379 0.600 0.400 CB 1.137 Z: 6 6.229 1.527 0.356 0.574 1.000 0.600 CB 1.253 Z: 8 2.491 1.635 0.231 0.274 0.714 0.429 CB 0.847 8 residues pruned to eliminate duplicates Z: 10 2.383 1.540 0.336 0.226 0.556 0.444 CB 0.957 Z: 6 4.044 1.089 0.706 0.760 1.000 0.600 CA 0.773 Z: 6 4.923 1.698 0.325 0.791 0.800 0.600 CB 0.947 Z: 7 10.452 1.743 0.673 0.836 1.000 0.833 N 1.095 14 residues pruned to eliminate duplicates Z: 10 7.381 1.497 0.369 0.561 1.000 0.333 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 5.010 1.507 0.744 0.297 0.800 0.600 O 1.337 Z: 9 2.283 1.573 0.494 0.184 0.500 0.250 CB 1.004 Z: 16 4.640 1.535 0.303 0.241 0.867 0.467 CB 0.933 Z: 6 5.765 1.627 0.203 0.685 0.800 0.800 CB 1.389 11 residues pruned to eliminate duplicates Z: 7 8.918 1.741 0.840 0.780 0.833 0.833 N 1.066 Z: 7 6.718 1.601 0.247 0.721 0.833 0.667 CA 1.350 Z: 7 4.967 1.603 0.861 0.324 0.667 0.500 O 1.238 5 residues pruned to eliminate duplicates Z: 6 5.979 1.779 0.173 0.771 1.000 0.400 CB 1.009 Z: 9 4.538 1.844 0.275 0.454 0.750 0.375 CB 0.954 9 residues pruned to eliminate duplicates Z: 8 3.534 1.703 0.076 0.329 0.714 0.286 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 2.763 1.510 0.158 0.482 0.800 0.400 CB 0.900 Z: 7 7.394 1.760 0.201 0.744 1.000 0.500 CB 1.149 Z: 7 2.036 1.728 -0.043 0.274 0.667 0.500 N 0.975 4 residues pruned to eliminate duplicates Z: 7 2.658 1.348 0.289 0.326 0.667 0.333 O 1.133 Z: 8 3.092 1.742 0.541 0.308 0.571 0.286 CB 0.943 Z: 12 5.413 1.560 0.436 0.307 0.909 0.455 CB 0.993 7 residues pruned to eliminate duplicates Z: 6 6.239 1.527 0.284 0.652 1.000 0.600 N 1.235 7 1.594 1.579 -0.020 0.249 0.833 0.500 CB 0.674 ? Z: 9 14.876 2.035 0.560 0.793 1.000 1.000 CB 1.282 14 residues pruned to eliminate duplicates Z: 7 2.314 1.661 0.011 0.269 0.667 0.333 CB 1.098 6 1.673 1.305 0.465 0.517 0.600 0.600 N 0.641 ? Z: 6 2.441 1.479 0.069 0.270 0.800 0.400 O 1.121 Z: 6 2.255 1.299 0.364 0.360 0.800 0.600 N 0.828 Z: 7 2.923 1.506 0.248 0.282 0.667 0.333 CB 1.218 Z: 6 8.563 1.673 0.469 0.802 1.000 0.800 CB 1.197 Z: 6 3.133 1.434 0.548 0.490 0.600 0.600 O 1.062 Z: 7 3.305 1.566 0.685 0.245 1.000 0.667 CB 0.687 Z: 6 12.275 2.135 0.678 0.830 0.800 0.800 CB 1.440 6 residues pruned to eliminate duplicates Z: 9 6.671 1.671 0.166 0.526 1.000 0.625 CB 1.179 8 1.748 1.395 0.342 0.306 0.571 0.286 CB 0.766 ? Z: 7 3.561 1.322 0.388 0.442 0.833 0.333 O 1.009 Z: 8 3.939 1.630 0.440 0.320 0.714 0.429 CB 1.082 Z: 10 5.762 1.712 0.513 0.368 0.667 0.444 CB 1.281 6 1.840 1.345 -0.115 0.328 0.800 0.400 N 1.044 ? Z: 9 3.145 1.611 0.067 0.375 0.875 0.625 CB 0.845 Z: 8 7.213 1.670 0.531 0.807 1.000 0.714 CB 0.816 Z: 6 4.665 1.750 0.594 0.428 0.600 0.400 CB 1.343 Z: 8 7.290 1.522 0.431 0.749 1.000 0.429 CB 1.012 9 residues pruned to eliminate duplicates Z: 8 10.400 1.593 0.495 0.769 1.000 0.714 CB 1.302 Z: 8 3.598 1.658 0.429 0.282 0.571 0.286 CB 1.285 8 residues pruned to eliminate duplicates Z: 9 4.842 1.717 0.686 0.385 0.625 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 8 2.260 1.442 0.758 0.192 0.429 0.143 N 1.136 Z: 7 6.006 1.328 0.482 0.735 1.000 0.333 N 1.009 Z: 6 5.475 1.625 0.203 0.494 1.000 0.600 N 1.260 Z: 7 2.293 1.174 0.514 0.690 0.500 0.500 O 0.885 6 1.775 1.166 0.489 0.291 0.800 0.400 N 0.723 ? Z: 10 3.278 1.467 0.569 0.339 0.556 0.333 CB 1.018 Z: 6 3.020 1.516 0.142 0.648 0.800 0.800 CB 0.849 Z: 6 3.822 1.541 0.067 0.444 0.800 0.600 CB 1.377 Z: 8 2.524 1.512 0.430 0.202 0.714 0.429 CB 0.880 Z: 6 3.237 1.846 0.104 0.387 0.600 0.400 CB 1.335 3 residues pruned to eliminate duplicates Z: 10 2.876 1.441 0.560 0.133 0.778 0.222 CB 0.867 Z: 8 2.837 1.679 0.257 0.248 0.571 0.429 CB 1.188 16 residues pruned to eliminate duplicates Z: 6 3.984 1.300 0.636 0.403 1.000 0.800 CB 0.928 6 1.024 1.793 -0.149 0.295 0.400 0.400 CB 0.943 ? Z: 6 5.850 1.536 0.345 0.706 1.000 1.000 O 1.050 5 residues pruned to eliminate duplicates Z: 8 4.221 1.624 0.124 0.407 0.714 0.429 CB 1.349 Z: 7 4.007 1.462 0.581 0.509 1.000 0.500 CB 0.701 Z: 8 3.948 1.413 0.661 0.274 0.857 0.429 CB 0.958 Z: 10 5.783 1.672 0.519 0.396 0.889 0.444 CB 0.953 Z: 7 2.852 1.501 0.395 0.313 0.667 0.500 N 1.027 Z: 13 4.447 1.464 0.494 0.336 0.667 0.417 CB 1.054 Z: 7 9.502 1.631 0.601 0.763 1.000 0.667 N 1.177 Z: 6 2.609 1.175 0.750 0.457 0.800 0.600 N 0.741 Z: 7 3.071 1.610 0.174 0.328 0.833 0.500 CB 0.961 12 1.741 1.312 0.457 0.130 0.636 0.273 N 0.685 ? Z: 7 3.772 1.553 0.153 0.537 0.667 0.500 CB 1.244 7 1.533 1.281 0.257 0.547 0.667 0.333 CB 0.557 ? Z: 8 6.381 1.627 0.552 0.458 0.857 0.571 CB 1.163 Z: 9 3.222 1.607 0.466 0.186 0.625 0.500 CB 1.128 Z: 6 3.328 1.168 0.274 0.881 1.000 1.000 CB 0.725 Z: 6 7.756 1.349 0.679 0.741 1.000 0.600 N 1.234 Z: 6 4.447 1.595 0.465 0.679 0.800 0.600 CB 0.902 Z: 10 2.411 1.265 0.483 0.173 0.667 0.444 CB 0.954 Z: 6 7.028 1.884 -0.006 0.662 1.000 0.800 O 1.444 6 residues pruned to eliminate duplicates Z: 8 6.018 1.702 -0.020 0.534 1.000 0.571 CB 1.318 8 residues pruned to eliminate duplicates 9 1.940 1.610 0.070 0.296 0.625 0.625 CB 0.800 ? Z: 6 6.048 1.786 0.178 0.543 0.800 0.600 O 1.541 Z: 9 2.884 1.387 -0.092 0.449 1.000 0.625 CB 0.854 Z: 6 2.287 1.404 0.421 0.249 0.800 0.400 O 0.855 Z: 12 4.423 1.402 0.404 0.378 0.909 0.455 CB 0.849 Z: 6 2.938 1.386 0.321 0.380 0.800 0.600 N 1.019 Z: 6 2.762 1.381 0.387 0.448 0.600 0.600 CA 1.134 6 1.512 0.954 0.213 0.332 1.000 0.400 N 0.703 ? Z: 6 2.330 1.140 0.022 0.733 1.000 0.600 CB 0.725 Z: 14 4.211 1.521 0.281 0.459 0.769 0.615 CB 0.813 Z: 7 3.138 1.342 0.231 0.366 0.833 0.500 O 1.074 Z: 12 2.386 1.339 0.520 0.330 0.455 0.455 CB 0.937 Z: 9 2.630 1.319 0.124 0.435 0.750 0.375 N 0.894 6 residues pruned to eliminate duplicates 8 1.842 1.310 0.111 0.251 0.857 0.571 N 0.743 ? Z: 7 3.249 1.473 0.372 0.368 0.667 0.667 CB 1.134 Z: 6 4.069 1.529 0.384 0.626 0.600 0.400 N 1.273 Z: 7 3.704 1.474 0.199 0.480 0.833 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 12 3.526 1.563 0.675 0.292 0.545 0.273 CB 0.939 Z: 7 3.407 1.523 0.068 0.492 1.000 0.500 CB 0.863 Z: 8 7.506 1.526 0.763 0.474 1.000 0.571 CB 1.083 Z: 6 4.061 1.817 0.552 0.161 0.600 0.200 CB 1.624 Z: 9 2.907 1.607 -0.206 0.405 0.750 0.500 CB 1.187 Z: 6 3.426 1.375 0.237 0.492 0.800 0.400 CA 1.134 Z: 8 5.207 1.348 0.425 0.425 1.000 0.429 CB 1.107 6 1.619 1.416 0.295 0.297 0.600 0.400 CB 0.825 ? Z: 15 5.728 1.641 0.478 0.261 0.643 0.429 CB 1.290 Z: 6 4.915 1.837 0.182 0.557 1.000 0.800 CB 0.957 6 residues pruned to eliminate duplicates Z: 7 3.656 1.306 0.432 0.683 0.833 0.667 O 0.810 Z: 7 3.690 1.380 0.252 0.415 1.000 0.833 N 0.953 7 1.442 1.549 0.148 0.360 0.500 0.500 CB 0.769 ? Z: 10 3.206 1.314 0.247 0.378 0.889 0.333 CB 0.836 Z: 6 2.351 1.364 0.503 0.297 1.000 0.600 CB 0.644 Z: 13 4.673 1.461 0.002 0.395 0.833 0.500 CB 1.235 6 1.639 1.489 0.792 0.136 0.600 0.400 CB 0.720 ? Z: 8 2.714 1.214 0.792 0.320 0.714 0.429 CB 0.804 Z: 8 3.545 1.521 0.155 0.404 0.714 0.429 CB 1.182 Z: 7 2.645 1.425 0.230 0.250 0.667 0.667 CB 1.233 Z: 8 2.778 1.086 0.257 0.635 0.857 0.857 N 0.791 6 1.705 1.395 -0.202 0.299 1.000 0.600 CB 0.856 ? Z: 6 5.762 1.608 0.235 0.596 1.000 1.000 N 1.184 Z: 12 6.544 1.688 0.580 0.578 0.818 0.545 CB 0.839 12 residues pruned to eliminate duplicates Z: 7 2.166 1.307 0.281 0.383 0.500 0.333 CB 1.196 6 1.294 1.439 -0.039 0.380 0.600 0.400 CB 0.792 ? Using tripeptides from previous cycle as seeds Z: 6 7.415 1.969 0.322 0.389 1.000 1.000 CB 1.432 Z: 7 4.558 1.870 0.465 0.345 0.667 0.667 CB 1.206 7 residues pruned to eliminate duplicates Z: 9 4.420 1.769 0.600 0.234 0.625 0.250 N 1.203 7 residues pruned to eliminate duplicates Z: 7 6.510 1.770 0.890 0.384 0.833 0.667 N 1.078 9 residues pruned to eliminate duplicates Z: 8 7.825 2.104 0.583 0.525 1.000 0.571 CB 0.866 8 residues pruned to eliminate duplicates Z: 9 11.097 2.026 0.362 0.726 1.000 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 10 13.494 2.022 0.338 0.664 1.000 0.667 CB 1.429 22 residues pruned to eliminate duplicates Z: 10 16.699 1.939 0.511 0.827 0.889 0.889 CB 1.611 11 residues pruned to eliminate duplicates Z: 9 16.443 2.001 0.451 0.837 1.000 1.000 CB 1.497 9 residues pruned to eliminate duplicates Z: 13 10.956 1.824 0.556 0.518 0.917 0.667 CB 1.194 12 residues pruned to eliminate duplicates Z: 9 21.296 2.140 0.634 0.822 1.000 0.750 CB 1.628 11 residues pruned to eliminate duplicates Z: 8 6.040 1.637 -0.104 0.704 1.000 0.571 O 1.292 Z: 6 6.087 1.785 0.038 0.769 1.000 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 5.035 1.829 0.175 0.450 1.000 0.333 CB 1.007 Z: 7 6.972 1.945 0.152 0.452 1.000 0.333 CB 1.334 15 residues pruned to eliminate duplicates Z: 9 2.361 1.369 -0.064 0.414 1.000 0.500 CB 0.712 5 residues pruned to eliminate duplicates Z: 6 4.229 1.577 0.465 0.289 0.800 0.600 N 1.297 Z: 6 6.473 1.499 0.735 0.475 1.000 0.600 O 1.141 7 residues pruned to eliminate duplicates Z: 7 7.114 1.700 0.479 0.660 0.833 0.667 O 1.195 7 residues pruned to eliminate duplicates Z: 7 10.953 1.782 0.673 0.701 0.833 0.667 N 1.499 7 residues pruned to eliminate duplicates Z: 8 9.975 1.883 0.322 0.627 0.857 0.571 CB 1.567 Z: 6 14.305 2.000 0.507 0.832 1.000 1.000 O 1.594 22 residues pruned to eliminate duplicates Z: 7 9.322 1.764 0.481 0.827 0.833 0.667 CB 1.318 6 residues pruned to eliminate duplicates Z: 9 10.833 1.541 0.526 0.812 1.000 0.625 N 1.241 17 residues pruned to eliminate duplicates Z: 8 9.515 1.712 0.623 0.678 0.857 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 10.489 1.759 0.499 0.864 1.000 0.714 N 1.103 7 residues pruned to eliminate duplicates Z: 7 5.795 1.726 0.295 0.793 0.667 0.667 N 1.228 7 residues pruned to eliminate duplicates Z: 7 3.208 1.953 -0.078 0.411 0.667 0.500 CB 1.198 7 residues pruned to eliminate duplicates Z: 7 4.584 1.703 0.502 0.264 0.833 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 6 6.508 1.845 0.262 0.672 0.800 0.800 CB 1.334 11 residues pruned to eliminate duplicates Z: 6 9.436 1.953 0.645 0.675 0.800 0.800 CB 1.397 6 residues pruned to eliminate duplicates Z: 8 7.673 1.599 0.509 0.651 0.857 0.571 O 1.218 8 residues pruned to eliminate duplicates Z: 9 6.812 1.573 0.656 0.360 0.875 0.375 N 1.228 5 residues pruned to eliminate duplicates Z: 9 4.166 1.448 0.397 0.387 0.750 0.125 O 1.094 9 residues pruned to eliminate duplicates Z: 10 9.692 1.857 0.497 0.464 0.778 0.444 O 1.550 9 residues pruned to eliminate duplicates Z: 6 9.817 1.682 0.645 0.592 1.000 0.800 N 1.452 6 residues pruned to eliminate duplicates Z: 9 8.378 1.920 0.231 0.593 0.750 0.375 CB 1.530 9 residues pruned to eliminate duplicates Z: 10 9.239 1.864 0.480 0.446 0.778 0.333 CB 1.518 10 residues pruned to eliminate duplicates Z: 8 3.945 1.779 0.198 0.270 0.714 0.429 N 1.272 Z: 6 5.871 1.796 0.788 0.386 0.800 0.600 N 1.154 7 residues pruned to eliminate duplicates Z: 6 4.051 1.474 0.399 0.305 1.000 0.400 N 1.092 5 residues pruned to eliminate duplicates Z: 8 3.027 1.509 0.703 0.281 0.571 0.143 N 0.998 Z: 6 2.823 1.728 0.224 0.142 0.600 0.200 N 1.550 6 residues pruned to eliminate duplicates Z: 6 3.255 1.532 -0.107 0.478 1.000 0.600 N 1.089 14 residues pruned to eliminate duplicates Z: 7 2.663 1.616 0.099 0.307 0.833 0.667 CB 0.910 7 residues pruned to eliminate duplicates Z: 7 3.627 1.656 0.173 0.322 1.000 0.500 CB 0.928 7 residues pruned to eliminate duplicates Z: 8 4.875 1.477 0.413 0.395 0.857 0.571 O 1.150 7 residues pruned to eliminate duplicates Z: 8 5.466 1.458 0.332 0.535 1.000 1.000 CB 1.027 8 residues pruned to eliminate duplicates Z: 14 4.331 1.707 0.268 0.216 0.692 0.308 CB 1.120 15 residues pruned to eliminate duplicates Z: 8 6.480 1.575 0.721 0.449 1.000 0.571 CB 0.953 Z: 6 6.250 1.441 1.261 0.553 0.800 0.600 N 1.019 Z: 6 14.342 1.931 0.939 0.671 1.000 0.600 CB 1.463 6 residues pruned to eliminate duplicates Z: 7 4.102 1.656 0.654 0.315 0.667 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 7 4.288 1.925 0.139 0.319 0.833 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 6.979 1.952 0.421 0.357 0.714 0.286 CB 1.554 8 residues pruned to eliminate duplicates Z: 12 5.785 1.735 0.370 0.245 0.818 0.636 N 1.204 Z: 6 5.782 1.774 0.285 0.456 1.000 0.600 N 1.187 15 residues pruned to eliminate duplicates Z: 9 4.139 1.527 0.150 0.678 0.625 0.375 CB 1.132 9 residues pruned to eliminate duplicates Z: 8 5.761 1.938 0.038 0.192 1.000 0.286 CB 1.564 8 residues pruned to eliminate duplicates Z: 14 5.330 1.732 0.425 0.249 0.692 0.308 CB 1.154 10 residues pruned to eliminate duplicates Z: 6 2.079 1.599 0.428 0.115 0.600 0.000 CB 1.104 Z: 9 7.947 1.643 0.445 0.657 0.875 0.625 CB 1.169 Z: 9 7.555 1.658 0.265 0.646 0.875 0.625 O 1.271 9 residues pruned to eliminate duplicates Z: 9 7.935 1.616 0.277 0.686 0.875 0.750 O 1.310 9 residues pruned to eliminate duplicates 206 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 8 E: 6 F: 6 G: 6 H: 6 I: 6 J: 7 K: 8 L: 7 M: 8 N: 6 O: 9 P: 6 Q: 7 R: 8 S: 10 T: 10 U: 7 V: 20 W: 8 X: 17 Y: 9 CC for partial structure against native data = 10.54 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.400, Connect. = 0.557 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.568 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.650 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.654 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.658 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.661 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.663 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2545 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 631 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.385 1.943 0.237 0.236 0.667 0.667 N 1.516 B: 7 17.320 1.932 0.714 0.823 1.000 1.000 CB 1.615 C: 7 15.023 1.789 1.098 0.801 1.000 0.667 CB 1.256 D: 9 8.728 1.689 0.570 0.824 0.875 0.750 CB 1.005 9 residues pruned to eliminate duplicates E: 6 5.401 2.098 -0.273 0.508 1.000 0.600 CB 1.571 F: 6 8.572 1.873 0.276 0.767 1.000 1.000 CB 1.265 G: 6 6.605 1.756 0.381 0.622 0.800 0.600 O 1.357 H: 8 6.718 1.746 0.108 0.374 1.000 0.571 N 1.501 I: 7 14.874 2.064 0.704 0.771 0.833 0.833 CB 1.629 13 residues pruned to eliminate duplicates J: 6 6.319 1.942 0.290 0.596 0.800 0.600 CB 1.287 5 residues pruned to eliminate duplicates K: 6 5.078 1.922 0.544 0.447 0.600 0.400 CB 1.348 L: 9 3.424 1.671 0.298 0.261 0.625 0.500 CB 1.174 M: 6 6.925 1.256 0.908 0.739 1.000 1.000 O 1.043 N: 7 3.751 1.729 0.626 0.301 0.500 0.333 CB 1.360 O: 6 8.062 2.022 -0.008 0.845 1.000 0.600 CB 1.337 P: 6 6.403 2.056 0.126 0.752 0.800 0.800 CB 1.235 Q: 7 2.232 1.463 0.146 0.326 0.667 0.333 O 0.987 R: 9 2.354 1.866 0.251 0.187 0.500 0.375 CB 1.038 S: 7 5.533 1.791 0.677 0.290 0.667 0.167 N 1.427 5 residues pruned to eliminate duplicates T: 7 5.590 1.572 0.408 0.389 1.000 0.833 CB 1.160 U: 7 3.654 1.457 0.445 0.443 0.667 0.500 N 1.126 V: 7 9.738 2.109 0.146 0.743 0.833 0.667 CB 1.589 W: 6 4.518 1.528 0.793 0.552 0.800 0.400 CB 0.877 X: 7 4.911 1.600 0.388 0.253 1.000 0.500 CB 1.198 Y: 8 2.041 1.466 0.105 0.341 0.571 0.429 CB 0.991 Z: 7 6.687 1.538 0.597 0.378 1.000 0.500 CB 1.266 Z: 6 6.903 1.728 0.636 0.576 0.800 0.600 CB 1.268 Z: 12 4.427 1.462 0.354 0.344 0.727 0.364 CB 1.098 Z: 6 2.173 1.387 0.490 0.419 0.600 0.400 CB 0.853 Z: 7 3.621 1.546 0.021 0.390 0.833 0.500 CB 1.263 Z: 10 3.167 1.716 0.018 0.390 0.667 0.333 CB 1.019 Z: 7 3.752 1.454 0.465 0.501 0.833 0.667 CB 0.862 Z: 10 2.187 1.397 0.462 0.207 0.444 0.222 CB 1.136 Z: 7 4.084 1.790 0.129 0.275 0.833 0.500 CB 1.278 Z: 8 3.094 1.416 0.290 0.408 0.714 0.571 N 0.987 Z: 7 3.522 1.738 0.181 0.451 0.833 0.167 CB 0.883 5 residues pruned to eliminate duplicates Z: 9 3.246 1.526 0.329 0.187 0.750 0.500 N 1.099 Z: 7 3.135 1.418 0.613 0.368 0.833 0.333 CB 0.774 Z: 8 3.619 1.769 0.303 0.334 0.714 0.429 CB 0.997 Z: 6 9.434 2.027 0.773 0.763 0.800 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 2.476 1.472 -0.011 0.433 0.800 0.600 N 1.019 Z: 7 3.034 1.596 0.100 0.340 0.667 0.333 CB 1.259 Z: 8 11.065 1.793 0.799 0.734 0.857 0.571 CB 1.225 Z: 6 5.295 1.462 0.547 0.785 1.000 1.000 N 0.814 Z: 8 3.883 1.601 0.538 0.355 0.714 0.429 N 0.976 7 residues pruned to eliminate duplicates Z: 8 4.379 1.679 0.295 0.226 0.857 0.429 N 1.223 Z: 11 6.354 1.311 1.159 0.703 0.800 0.600 CB 0.738 6 1.752 1.604 0.623 0.415 0.600 0.400 CB 0.548 ? 7 1.548 1.102 0.494 0.453 0.833 0.667 CB 0.483 ? Z: 7 5.234 1.694 1.002 0.247 0.667 0.500 N 1.266 Z: 6 4.252 1.583 0.855 0.318 0.600 0.600 O 1.320 Z: 6 3.956 1.494 0.351 0.508 0.800 0.600 N 1.088 Z: 7 5.180 1.635 0.634 0.435 0.833 0.500 CB 1.015 Z: 8 5.878 1.755 0.493 0.403 0.857 0.286 CB 1.096 Z: 7 3.513 1.457 0.364 0.368 1.000 0.667 CB 0.831 Z: 11 5.287 1.671 0.743 0.267 0.600 0.500 CB 1.247 10 residues pruned to eliminate duplicates Z: 7 2.806 1.572 0.438 0.230 0.667 0.500 CB 1.041 6 1.729 1.291 0.381 0.286 0.600 0.200 O 0.920 ? Z: 8 2.656 1.568 0.303 0.246 0.714 0.286 N 0.921 Z: 9 3.860 1.610 0.485 0.425 0.750 0.500 CB 0.823 Z: 10 3.280 1.372 0.310 0.259 0.778 0.444 N 1.031 Z: 6 4.425 1.541 0.338 0.642 0.800 0.600 CB 1.050 Z: 8 2.636 1.519 -0.005 0.356 0.714 0.286 CB 1.078 Z: 8 4.572 1.852 0.056 0.263 0.857 0.714 O 1.351 Z: 6 3.108 1.430 1.009 0.311 0.600 0.600 N 0.995 Z: 6 2.265 1.222 -0.027 0.678 1.000 0.600 CB 0.723 Z: 8 11.532 1.859 0.505 0.586 1.000 0.429 N 1.435 8 residues pruned to eliminate duplicates 6 1.528 1.336 -0.074 0.389 0.600 0.400 CB 1.035 ? Z: 6 4.613 1.251 0.547 0.425 1.000 0.800 N 1.152 7 1.529 1.321 0.429 0.323 0.667 0.333 CB 0.603 ? Z: 6 3.261 1.377 0.707 0.263 0.800 0.600 N 1.016 Z: 6 2.463 1.193 -0.042 0.719 1.000 0.800 CB 0.791 Z: 10 4.159 1.508 0.455 0.273 0.667 0.556 N 1.225 6 1.666 1.223 0.069 0.416 1.000 0.600 CB 0.622 ? Z: 8 7.301 1.910 0.681 0.443 0.571 0.429 N 1.594 8 residues pruned to eliminate duplicates Z: 9 3.044 1.303 0.651 0.365 0.625 0.250 CB 0.925 Z: 10 3.379 1.290 0.211 0.397 1.000 0.556 CB 0.804 Z: 7 3.557 1.396 0.209 0.503 0.833 0.667 CB 1.029 Z: 10 4.199 1.494 0.377 0.319 0.778 0.222 O 1.067 Z: 7 6.187 1.191 0.754 0.797 1.000 0.500 CB 0.932 Z: 7 5.807 1.414 0.643 0.851 1.000 0.833 O 0.755 Z: 6 4.872 1.771 0.896 0.186 0.600 0.200 O 1.578 Z: 8 2.115 1.345 0.322 0.290 0.571 0.429 N 0.996 Z: 8 4.976 1.382 0.603 0.555 0.857 0.571 CB 0.939 Z: 8 4.022 1.624 0.441 0.272 0.857 0.571 CB 0.982 Z: 6 2.016 1.539 0.508 0.485 0.400 0.400 CB 0.986 Z: 8 4.861 1.802 0.271 0.218 0.714 0.571 CB 1.564 Z: 8 3.985 1.667 0.499 0.293 0.714 0.571 CB 1.064 Z: 7 2.983 1.530 0.890 0.324 0.500 0.333 CB 1.022 Z: 6 8.243 2.215 0.403 0.391 0.800 0.400 O 1.663 6 residues pruned to eliminate duplicates Z: 8 4.721 1.638 0.288 0.362 0.714 0.286 CB 1.373 Z: 7 3.603 1.500 0.595 0.562 0.667 0.667 CB 0.869 7 1.119 1.643 0.052 0.189 0.667 0.333 CB 0.575 ? Z: 7 3.222 1.173 0.170 0.747 0.833 0.667 N 0.922 7 1.909 1.352 0.241 0.400 0.500 0.333 CB 1.032 ? Z: 8 5.235 1.511 0.611 0.409 0.714 0.429 N 1.252 7 residues pruned to eliminate duplicates Z: 6 3.195 1.455 0.330 0.508 0.600 0.400 O 1.220 Z: 6 2.723 1.051 1.020 0.751 0.800 0.600 N 0.573 Z: 8 2.107 1.175 0.642 0.256 0.571 0.429 O 0.956 Z: 6 3.319 1.328 0.351 0.536 1.000 0.400 CB 0.798 Z: 6 2.422 1.416 0.043 0.441 0.800 0.600 N 0.975 Z: 7 4.614 1.295 0.934 0.544 0.833 0.667 CB 0.865 Z: 6 7.260 1.543 0.414 0.597 1.000 0.600 CA 1.357 Z: 7 2.669 1.300 0.267 0.414 0.833 0.833 CB 0.869 7 1.610 1.210 1.184 0.299 0.500 0.500 CB 0.623 ? Z: 6 2.015 1.248 0.726 0.298 0.600 0.400 CB 0.875 Z: 9 3.048 1.391 0.692 0.233 0.625 0.375 CB 0.999 Z: 6 4.654 1.575 0.891 0.590 0.600 0.400 N 1.069 Z: 6 3.912 1.460 0.379 0.402 0.800 0.400 O 1.204 Z: 8 6.102 1.556 1.039 0.425 0.857 0.571 N 0.916 Z: 6 2.376 1.373 0.564 0.298 0.600 0.400 N 1.034 Z: 8 7.737 1.804 0.434 0.741 0.714 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 10 3.084 1.372 0.111 0.453 0.778 0.444 CB 0.910 6 1.524 1.535 -0.167 0.225 0.800 0.400 N 0.918 ? Z: 6 2.261 1.529 0.338 0.290 0.600 0.600 CB 1.043 Z: 12 6.896 1.598 0.502 0.423 0.909 0.727 CB 1.032 Z: 9 2.684 1.515 0.290 0.182 0.625 0.375 N 1.140 Z: 8 4.874 1.273 0.406 0.550 1.000 0.571 CB 0.980 Z: 6 7.837 1.897 0.336 0.843 1.000 1.000 CB 1.029 5 residues pruned to eliminate duplicates Z: 6 11.184 1.972 0.554 0.801 0.800 0.800 CB 1.568 6 residues pruned to eliminate duplicates Z: 10 4.082 1.577 0.404 0.238 0.778 0.222 CB 1.071 Z: 8 2.225 1.463 0.348 0.324 0.571 0.143 CB 0.905 Z: 9 2.533 1.492 0.261 0.201 0.625 0.250 CB 1.086 Z: 7 3.885 1.281 0.460 0.476 0.833 0.333 N 1.043 Z: 9 2.616 1.450 0.085 0.191 0.750 0.500 CB 1.135 8 1.864 1.441 0.397 0.214 0.571 0.429 N 0.857 ? Z: 7 5.578 1.609 0.798 0.390 0.667 0.500 N 1.328 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.697 1.480 0.345 0.211 0.857 0.571 N 1.152 Z: 9 10.302 1.759 0.451 0.752 0.875 0.500 O 1.303 9 residues pruned to eliminate duplicates Z: 7 10.489 1.902 0.697 0.620 0.833 0.333 O 1.422 Z: 10 9.849 1.570 0.587 0.809 0.889 0.444 O 1.133 15 residues pruned to eliminate duplicates Z: 8 9.254 1.675 0.680 0.772 0.857 0.429 O 1.140 8 residues pruned to eliminate duplicates Z: 9 13.082 1.680 0.758 0.856 0.875 0.625 O 1.320 9 residues pruned to eliminate duplicates Z: 9 11.458 1.531 0.634 0.889 1.000 0.875 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 12.216 1.916 0.602 0.868 1.000 1.000 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 10.303 2.183 0.365 0.620 1.000 0.833 CB 1.261 7 residues pruned to eliminate duplicates Z: 7 10.936 1.895 0.533 0.794 1.000 0.833 CB 1.187 7 residues pruned to eliminate duplicates Z: 7 7.323 2.107 0.161 0.647 0.833 0.667 CB 1.279 7 residues pruned to eliminate duplicates Z: 9 5.894 1.612 0.323 0.418 0.875 0.500 CB 1.216 Z: 6 6.172 1.811 -0.014 0.673 1.000 0.800 N 1.318 7 residues pruned to eliminate duplicates Z: 8 6.358 1.724 -0.138 0.706 1.000 0.571 O 1.341 8 residues pruned to eliminate duplicates Z: 8 7.308 1.736 0.012 0.693 1.000 0.857 O 1.317 8 residues pruned to eliminate duplicates Z: 7 5.668 1.823 -0.179 0.767 1.000 0.833 O 1.219 7 residues pruned to eliminate duplicates Z: 7 7.827 1.517 0.709 0.524 1.000 0.500 CB 1.203 Z: 6 10.566 1.743 0.595 0.688 1.000 0.400 N 1.431 Z: 8 6.362 1.462 0.150 0.778 1.000 0.857 N 1.120 Z: 6 4.991 1.664 0.256 0.403 0.800 0.600 N 1.479 Z: 7 4.180 1.497 0.117 0.570 0.833 0.500 CB 1.144 Z: 9 24.282 2.307 0.526 0.796 1.000 0.875 CB 1.881 7 residues pruned to eliminate duplicates Z: 9 17.777 2.264 0.423 0.707 1.000 0.750 O 1.616 10 residues pruned to eliminate duplicates Z: 11 16.730 2.016 0.394 0.800 1.000 0.800 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 19.655 2.161 0.776 0.804 0.889 0.889 CB 1.473 10 residues pruned to eliminate duplicates Z: 7 22.009 2.244 0.719 0.790 1.000 0.667 O 1.805 8 residues pruned to eliminate duplicates Z: 6 13.727 2.309 0.152 0.763 1.000 1.000 O 1.828 6 residues pruned to eliminate duplicates Z: 7 16.878 2.079 0.661 0.822 1.000 1.000 N 1.509 7 residues pruned to eliminate duplicates Z: 7 8.779 2.033 0.164 0.498 1.000 0.333 CB 1.519 Z: 10 6.840 1.736 0.175 0.540 1.000 0.444 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 7.650 1.746 0.210 0.494 1.000 0.400 CB 1.152 7 residues pruned to eliminate duplicates Z: 7 14.888 1.993 0.906 0.800 1.000 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 12 4.932 1.909 0.351 0.310 0.545 0.455 CB 1.306 12 residues pruned to eliminate duplicates Z: 12 5.238 1.807 0.492 0.339 0.545 0.364 N 1.280 12 residues pruned to eliminate duplicates Z: 8 4.384 1.780 0.711 0.400 0.429 0.286 CB 1.411 7 residues pruned to eliminate duplicates Z: 6 21.876 2.287 0.727 0.820 1.000 0.600 N 1.875 7 residues pruned to eliminate duplicates Z: 7 12.882 2.055 0.602 0.789 0.833 0.500 CB 1.487 7 residues pruned to eliminate duplicates Z: 11 6.983 1.777 0.507 0.266 0.900 0.400 N 1.196 11 residues pruned to eliminate duplicates Z: 8 9.661 1.973 0.746 0.590 0.714 0.286 CB 1.362 8 residues pruned to eliminate duplicates Z: 8 9.660 2.027 0.333 0.465 1.000 0.143 CB 1.401 8 residues pruned to eliminate duplicates Z: 9 15.399 1.879 0.476 0.760 1.000 0.750 CB 1.558 9 residues pruned to eliminate duplicates Z: 9 5.859 1.798 0.382 0.347 0.750 0.250 CB 1.312 8 residues pruned to eliminate duplicates Z: 6 4.865 1.508 0.412 0.554 1.000 0.800 O 0.970 8 residues pruned to eliminate duplicates Z: 6 3.406 1.417 0.440 0.448 0.800 0.600 O 0.985 6 residues pruned to eliminate duplicates Z: 9 6.614 1.381 0.605 0.511 0.875 0.625 CB 1.192 6 residues pruned to eliminate duplicates Z: 8 7.174 1.735 0.391 0.497 0.857 0.714 CB 1.315 Z: 7 2.954 1.623 0.392 0.329 0.667 0.333 CB 0.966 Z: 6 8.521 1.961 0.333 0.460 1.000 1.000 CB 1.518 Z: 6 2.437 1.817 0.290 0.273 0.600 0.400 CB 1.003 8 residues pruned to eliminate duplicates Z: 6 4.090 1.543 0.692 0.480 0.800 0.200 CB 0.894 Z: 7 6.728 1.806 0.501 0.456 0.833 0.333 O 1.271 Z: 6 3.975 1.637 0.280 0.382 0.800 0.600 CB 1.202 Z: 7 5.622 1.626 0.424 0.415 1.000 0.333 N 1.084 Z: 7 2.385 1.584 0.628 0.424 0.500 0.167 CB 0.818 6 residues pruned to eliminate duplicates Z: 8 4.410 1.624 0.536 0.524 0.714 0.571 CB 0.914 8 residues pruned to eliminate duplicates Z: 9 8.870 1.597 0.622 0.685 0.875 0.625 CB 1.168 Z: 9 8.703 1.609 0.552 0.622 0.875 0.625 O 1.255 9 residues pruned to eliminate duplicates Z: 15 7.883 1.543 0.608 0.467 0.714 0.500 O 1.229 21 residues pruned to eliminate duplicates Z: 8 6.846 1.649 0.548 0.569 0.714 0.429 N 1.328 8 residues pruned to eliminate duplicates Z: 6 5.872 1.681 0.057 0.876 1.000 0.800 O 1.074 6 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 7 E: 7 F: 6 G: 6 H: 8 I: 6 J: 9 K: 10 L: 9 M: 8 N: 7 O: 6 P: 6 Q: 9 R: 7 S: 8 T: 6 U: 9 V: 6 W: 8 X: 15 Y: 19 CC for partial structure against native data = 10.20 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.393, Connect. = 0.559 for dens.mod. cycle 1 = 0.300, Contrast = 0.460, Connect. = 0.581 for dens.mod. cycle 2 = 0.300, Contrast = 0.517, Connect. = 0.626 for dens.mod. cycle 3 = 0.300, Contrast = 0.532, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2535 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.718 1.832 0.422 0.863 0.857 0.857 CB 1.331 B: 10 16.810 2.212 0.501 0.718 0.889 0.889 CB 1.558 C: 8 6.906 2.142 -0.110 0.619 0.857 0.571 CB 1.427 D: 11 6.793 1.798 0.133 0.428 0.900 0.400 CB 1.263 8 residues pruned to eliminate duplicates E: 9 5.179 1.809 0.416 0.328 0.750 0.375 CB 1.150 F: 8 4.839 1.788 0.289 0.351 0.571 0.429 O 1.631 G: 9 10.803 2.090 0.487 0.511 1.000 0.625 CB 1.215 11 residues pruned to eliminate duplicates H: 11 5.905 1.688 0.268 0.570 0.800 0.500 CB 1.019 I: 7 16.104 2.227 0.546 0.804 0.833 0.833 O 1.757 7 residues pruned to eliminate duplicates J: 8 6.956 1.667 0.688 0.306 0.857 0.429 O 1.353 K: 6 2.690 1.651 0.121 0.299 1.000 1.000 CB 0.813 L: 8 5.473 1.805 0.187 0.387 0.857 0.286 CB 1.271 M: 10 5.649 1.519 0.500 0.333 0.889 0.333 CB 1.117 N: 7 6.937 1.765 0.183 0.656 1.000 0.833 CB 1.173 O: 7 12.841 2.016 0.458 0.825 1.000 0.833 CB 1.346 P: 9 3.761 1.648 0.314 0.228 0.625 0.500 CB 1.349 Q: 7 10.195 1.919 0.350 0.864 0.833 0.833 CB 1.413 8 residues pruned to eliminate duplicates R: 7 3.789 1.598 -0.078 0.468 0.833 0.667 N 1.302 S: 6 5.908 2.122 -0.210 0.780 1.000 0.600 CB 1.231 6 residues pruned to eliminate duplicates T: 8 4.647 1.565 0.557 0.568 0.571 0.429 CB 1.180 U: 6 3.442 1.846 0.347 0.686 0.800 0.600 CB 0.653 V: 6 10.119 1.736 0.816 0.826 1.000 0.800 CB 1.082 W: 6 8.366 2.012 0.522 0.504 0.800 0.600 N 1.522 X: 7 15.379 2.014 0.462 0.871 1.000 1.000 CB 1.556 7 residues pruned to eliminate duplicates Y: 8 10.517 1.859 0.824 0.764 0.857 0.714 CB 1.082 7 residues pruned to eliminate duplicates Z: 9 11.161 2.007 0.481 0.829 0.875 0.750 CB 1.142 9 residues pruned to eliminate duplicates Z: 7 7.640 1.931 0.325 0.417 1.000 1.000 CB 1.330 Z: 7 6.200 1.761 -0.078 0.792 1.000 0.833 CB 1.207 10 residues pruned to eliminate duplicates Z: 7 7.501 2.030 0.579 0.427 0.667 0.333 CB 1.546 Z: 6 5.468 1.878 0.190 0.536 1.000 0.400 CB 1.056 Z: 9 14.295 2.091 0.211 0.756 1.000 0.750 O 1.590 9 residues pruned to eliminate duplicates 6 1.761 1.740 -0.168 0.460 0.400 0.200 N 1.417 ? Z: 8 7.534 1.743 0.576 0.435 0.857 0.286 N 1.294 Z: 6 2.428 1.675 -0.101 0.373 0.800 0.600 N 1.033 Z: 8 4.635 1.869 0.199 0.353 0.857 0.429 CB 1.070 Z: 7 6.284 1.518 0.753 0.783 1.000 0.667 CB 0.751 Z: 7 4.635 1.670 0.163 0.801 1.000 1.000 CB 0.749 13 residues pruned to eliminate duplicates Z: 10 10.381 1.858 0.443 0.743 0.778 0.556 O 1.336 Z: 6 8.438 1.571 0.529 0.863 1.000 1.000 O 1.152 Z: 9 5.656 1.673 0.386 0.288 0.875 0.750 CB 1.251 Z: 7 7.281 1.772 0.494 0.492 0.833 0.500 O 1.359 7 residues pruned to eliminate duplicates Z: 7 10.293 1.818 0.552 0.747 1.000 0.833 CB 1.195 Z: 10 4.293 1.530 0.637 0.319 0.556 0.222 O 1.255 Z: 6 5.875 1.648 0.121 0.833 1.000 0.800 O 1.067 Z: 6 6.019 1.860 0.394 0.425 0.800 0.400 CB 1.403 6 residues pruned to eliminate duplicates Z: 11 5.973 1.491 0.744 0.432 0.700 0.400 CB 1.113 5 residues pruned to eliminate duplicates Z: 6 7.193 1.589 0.692 0.878 1.000 0.800 CB 0.868 Z: 7 4.511 1.584 0.233 0.375 0.833 0.500 O 1.293 Z: 8 2.832 1.565 0.733 0.311 0.714 0.429 CB 0.681 Z: 7 4.011 1.570 0.314 0.454 0.833 0.667 CB 0.999 Z: 6 5.311 1.796 -0.060 0.691 0.800 0.800 O 1.478 Z: 6 5.631 1.432 0.825 0.650 0.800 0.600 N 1.047 Z: 8 18.856 2.105 1.148 0.597 0.857 0.714 N 1.677 9 residues pruned to eliminate duplicates Z: 6 4.254 1.878 0.359 0.294 0.600 0.400 CB 1.565 Z: 7 13.015 2.011 0.757 0.672 1.000 0.667 CB 1.284 6 residues pruned to eliminate duplicates Z: 9 3.824 1.540 0.266 0.435 0.750 0.375 CB 0.989 Z: 8 5.208 1.503 0.637 0.226 1.000 0.857 N 1.102 Z: 6 3.313 1.552 0.477 0.749 0.800 0.600 CB 0.647 Z: 6 10.413 1.862 0.507 0.600 1.000 0.800 CB 1.510 Z: 12 6.636 1.711 0.812 0.228 0.727 0.273 CB 1.219 Z: 6 3.495 1.592 0.252 0.540 1.000 0.600 CB 0.754 Z: 11 5.466 1.596 0.296 0.276 0.800 0.500 N 1.347 Z: 7 5.490 2.064 -0.039 0.480 0.667 0.667 CB 1.729 7 residues pruned to eliminate duplicates Z: 10 6.713 1.729 0.304 0.389 0.889 0.667 CB 1.256 Z: 10 5.509 1.820 0.361 0.469 0.778 0.556 CB 0.984 Z: 13 6.379 1.426 0.751 0.673 0.750 0.500 CB 0.838 Z: 6 5.468 1.377 0.553 0.806 0.800 0.800 O 1.095 7 residues pruned to eliminate duplicates Z: 7 2.683 1.492 0.283 0.240 0.667 0.500 O 1.160 6 1.357 1.538 -0.057 0.441 0.800 0.600 CB 0.556 ? Z: 7 6.233 1.526 0.672 0.868 0.833 0.833 CB 0.875 Z: 6 2.265 1.326 0.261 0.469 0.600 0.600 CB 1.043 Z: 7 10.539 1.872 0.562 0.717 1.000 0.500 CB 1.208 Z: 6 2.163 1.117 0.274 0.645 0.800 0.600 CB 0.742 Z: 7 5.394 1.856 0.041 0.307 1.000 0.333 CB 1.412 6 residues pruned to eliminate duplicates Z: 11 4.126 1.612 0.372 0.396 0.700 0.300 CB 0.940 Z: 10 4.346 1.684 0.117 0.327 0.889 0.667 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 5.590 1.529 0.318 0.832 0.833 0.833 CB 1.020 Z: 6 2.340 1.574 0.323 0.298 0.800 0.400 CB 0.787 Z: 7 2.750 1.503 0.161 0.544 0.667 0.500 CB 0.925 Z: 10 2.765 1.503 0.035 0.215 0.778 0.222 CB 1.065 Z: 8 6.452 1.979 -0.110 0.823 1.000 1.000 CB 1.047 Z: 7 4.366 1.692 0.420 0.650 0.833 0.500 CB 0.774 Z: 6 3.428 1.351 0.576 0.289 1.000 0.800 O 0.912 Z: 7 2.885 1.200 0.757 0.746 0.667 0.500 O 0.672 Z: 7 3.578 1.482 0.700 0.380 0.667 0.500 CB 0.989 Z: 6 4.965 1.741 0.127 0.788 1.000 0.800 CB 0.879 6 residues pruned to eliminate duplicates Z: 9 3.721 1.436 0.327 0.218 0.875 0.500 O 1.100 Z: 6 4.081 1.744 0.414 0.295 0.600 0.600 N 1.552 Z: 6 2.984 2.050 -0.276 0.692 0.600 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 6.392 1.631 0.630 0.874 1.000 1.000 CB 0.783 Z: 7 2.499 1.582 0.084 0.229 0.833 0.333 CB 0.979 Z: 10 7.921 1.843 0.583 0.338 0.778 0.444 N 1.387 Z: 7 2.418 1.295 0.220 0.392 0.833 0.333 CB 0.841 Z: 9 5.988 1.595 0.334 0.464 1.000 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 5.034 1.506 0.720 0.377 1.000 0.400 N 0.992 Z: 10 3.868 1.500 0.331 0.206 0.778 0.333 N 1.177 6 1.244 1.302 0.154 0.276 0.600 0.400 CB 0.795 ? Z: 6 7.507 1.824 1.006 0.706 1.000 0.600 CB 0.761 6 residues pruned to eliminate duplicates Z: 8 7.043 1.251 0.958 0.789 0.857 0.429 O 0.984 Z: 7 2.787 1.241 0.849 0.266 0.833 0.333 N 0.777 Z: 7 8.288 1.559 0.691 0.549 1.000 0.667 N 1.224 Z: 6 2.801 1.130 0.977 0.764 1.000 0.400 CB 0.443 Z: 9 3.010 1.370 0.471 0.375 0.500 0.250 N 1.206 Z: 8 4.090 1.638 0.290 0.314 0.714 0.429 CB 1.258 Z: 10 6.797 1.497 0.593 0.625 0.778 0.556 N 1.085 Z: 6 2.705 1.371 -0.122 0.608 1.000 0.400 CB 0.907 6 1.042 1.382 0.143 0.345 0.600 0.400 CB 0.581 ? Z: 9 3.396 1.404 0.400 0.201 0.750 0.625 O 1.162 6 residues pruned to eliminate duplicates Z: 12 6.818 1.794 0.376 0.411 0.909 0.545 CB 1.006 6 1.381 1.556 -0.047 0.773 0.800 0.800 CB 0.409 ? Z: 17 5.301 1.543 0.221 0.261 0.812 0.375 N 1.138 Z: 7 10.029 1.864 0.558 0.455 1.000 0.667 N 1.475 7 1.743 1.459 0.392 0.371 0.500 0.333 CB 0.804 ? Z: 6 4.363 1.222 0.665 0.459 1.000 0.400 CB 1.000 6 1.188 1.209 0.044 0.414 1.000 0.600 O 0.461 ? Z: 9 3.006 1.476 0.507 0.223 0.750 0.375 CB 0.882 6 1.243 1.138 0.212 0.296 0.600 0.400 N 0.844 ? Z: 7 2.938 1.732 0.473 0.555 0.500 0.333 CB 0.891 Z: 6 3.007 1.523 0.720 0.293 0.600 0.400 N 1.080 Z: 8 2.547 1.427 0.404 0.211 0.571 0.429 CB 1.183 Z: 8 3.475 1.595 0.154 0.306 0.714 0.429 CB 1.240 Z: 9 2.470 1.424 0.433 0.297 0.625 0.500 N 0.859 Z: 6 2.290 1.301 0.635 0.300 0.600 0.600 N 1.003 Z: 9 5.355 1.691 0.298 0.503 0.750 0.500 CB 1.146 Z: 8 4.852 1.817 0.104 0.366 0.714 0.286 N 1.478 Z: 8 2.867 1.339 0.398 0.361 0.714 0.286 CB 0.941 Z: 9 6.067 1.569 0.429 0.355 0.875 0.625 N 1.279 Z: 10 4.768 1.522 0.437 0.339 0.778 0.556 CB 1.114 6 1.312 1.082 0.119 0.473 0.800 0.600 CB 0.623 ? 7 1.470 1.178 0.329 0.135 0.667 0.333 CB 0.906 ? Z: 6 5.168 1.812 0.900 0.331 0.800 0.600 CB 1.010 Z: 6 5.470 1.629 0.441 0.381 1.000 0.800 N 1.183 Z: 8 2.579 1.284 0.164 0.311 0.857 0.286 N 0.938 6 1.334 1.216 0.384 0.487 0.800 0.600 CB 0.449 ? Z: 6 3.627 1.138 0.639 0.815 0.800 0.600 O 0.826 Z: 12 4.233 1.562 0.314 0.277 0.727 0.364 CB 1.099 6 1.399 1.471 0.234 0.100 0.600 0.200 CB 0.958 ? 6 1.563 1.098 0.676 0.569 1.000 0.800 CB 0.356 ? 6 1.777 1.419 0.053 0.296 0.600 0.600 CA 1.114 ? Z: 6 2.073 1.240 -0.020 0.481 0.800 0.600 CB 0.972 Using tripeptides from previous cycle as seeds Z: 8 4.984 1.622 0.341 0.514 1.000 0.857 CB 0.854 Z: 7 4.682 1.574 0.398 0.269 0.833 0.333 N 1.356 Z: 6 5.650 1.777 0.414 0.453 1.000 0.400 CB 1.055 14 residues pruned to eliminate duplicates Z: 6 2.418 1.467 0.518 0.266 0.600 0.200 N 1.057 Z: 6 2.067 1.590 0.162 0.394 0.800 0.400 CB 0.699 Z: 11 10.033 1.829 0.216 0.790 0.900 0.600 O 1.229 15 residues pruned to eliminate duplicates Z: 8 9.308 2.063 0.367 0.763 0.714 0.571 O 1.382 9 residues pruned to eliminate duplicates Z: 9 12.539 1.847 0.556 0.854 0.875 0.750 O 1.301 8 residues pruned to eliminate duplicates Z: 11 19.267 1.827 0.676 0.861 1.000 0.700 O 1.462 11 residues pruned to eliminate duplicates Z: 15 16.837 1.631 0.667 0.815 0.929 0.500 N 1.356 12 residues pruned to eliminate duplicates Z: 12 13.803 1.745 0.526 0.760 0.909 0.545 N 1.365 12 residues pruned to eliminate duplicates Z: 7 9.633 1.900 0.513 0.563 0.833 0.667 O 1.545 7 residues pruned to eliminate duplicates Z: 8 7.292 1.848 0.996 0.537 0.571 0.143 O 1.260 8 residues pruned to eliminate duplicates Z: 6 4.987 2.127 0.153 0.555 0.800 0.600 CB 1.077 Z: 7 12.346 1.944 0.726 0.570 1.000 1.000 CB 1.404 18 residues pruned to eliminate duplicates Z: 6 10.367 1.878 0.646 0.815 1.000 0.800 CB 1.141 5 residues pruned to eliminate duplicates Z: 7 7.450 2.053 0.369 0.761 1.000 0.667 CB 0.858 6 residues pruned to eliminate duplicates Z: 8 10.410 1.976 0.300 0.799 1.000 1.000 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 9.327 2.067 0.453 0.735 1.000 0.833 CB 1.027 7 residues pruned to eliminate duplicates Z: 8 10.278 1.790 0.546 0.771 1.000 0.714 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 6.609 1.843 0.095 0.445 0.875 0.250 N 1.401 Z: 7 6.881 1.791 0.008 0.670 1.000 0.667 N 1.331 7 residues pruned to eliminate duplicates Z: 7 7.035 1.843 0.266 0.562 1.000 1.000 CB 1.160 7 residues pruned to eliminate duplicates Z: 7 7.944 1.848 0.322 0.551 1.000 1.000 CB 1.264 8 residues pruned to eliminate duplicates Z: 7 11.313 1.946 0.341 0.755 1.000 0.833 N 1.410 8 residues pruned to eliminate duplicates Z: 6 4.783 1.772 0.144 0.650 1.000 0.800 CB 0.918 6 residues pruned to eliminate duplicates Z: 6 6.007 1.910 0.249 0.504 0.800 0.600 CB 1.403 5 residues pruned to eliminate duplicates Z: 6 6.754 1.924 0.047 0.449 1.000 0.800 CB 1.581 6 residues pruned to eliminate duplicates Z: 8 8.058 1.719 0.547 0.481 1.000 0.571 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 9.154 1.897 0.393 0.514 1.000 0.600 CB 1.528 6 residues pruned to eliminate duplicates Z: 7 6.546 1.879 0.461 0.374 0.833 0.167 CB 1.336 15 residues pruned to eliminate duplicates Z: 7 9.371 1.781 0.479 0.604 1.000 0.167 CB 1.315 8 residues pruned to eliminate duplicates Z: 6 9.805 1.906 0.147 0.803 1.000 0.800 N 1.540 6 residues pruned to eliminate duplicates Z: 6 2.863 1.790 0.121 0.387 0.600 0.200 CB 1.200 Z: 6 4.577 1.602 0.370 0.452 0.800 0.600 CB 1.226 6 residues pruned to eliminate duplicates Z: 8 20.711 2.308 0.553 0.755 1.000 0.429 CB 1.740 8 residues pruned to eliminate duplicates Z: 10 14.449 2.169 0.507 0.648 0.778 0.667 O 1.650 10 residues pruned to eliminate duplicates Z: 10 16.591 2.140 0.514 0.703 0.889 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 10 14.808 2.223 0.566 0.640 0.778 0.444 O 1.598 10 residues pruned to eliminate duplicates Z: 10 21.334 2.244 0.730 0.741 0.889 0.667 CB 1.661 10 residues pruned to eliminate duplicates Z: 8 21.999 2.237 0.774 0.740 1.000 0.571 N 1.689 8 residues pruned to eliminate duplicates Z: 11 20.302 2.063 0.785 0.750 1.000 0.600 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 12.296 2.043 0.854 0.741 0.833 0.500 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 12.826 1.785 0.503 0.847 0.875 0.875 CB 1.434 7 residues pruned to eliminate duplicates Z: 7 12.478 2.058 0.628 0.779 0.833 0.833 CB 1.426 7 residues pruned to eliminate duplicates Z: 10 4.897 1.929 0.421 0.466 0.444 0.222 N 1.387 10 residues pruned to eliminate duplicates Z: 8 8.692 1.963 0.401 0.580 0.714 0.286 CB 1.549 9 residues pruned to eliminate duplicates Z: 6 9.972 1.863 0.776 0.753 0.800 0.200 N 1.345 5 residues pruned to eliminate duplicates Z: 8 12.021 1.903 0.967 0.759 0.857 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 10 7.865 1.852 0.272 0.366 0.889 0.444 CB 1.446 10 residues pruned to eliminate duplicates Z: 10 9.973 1.898 0.353 0.413 1.000 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 13 9.625 1.801 0.423 0.530 0.833 0.167 CB 1.264 7 residues pruned to eliminate duplicates Z: 9 7.529 1.837 0.496 0.807 0.625 0.375 CB 1.185 9 residues pruned to eliminate duplicates Z: 6 3.489 1.820 0.534 0.222 0.800 0.600 CB 0.967 Z: 8 5.327 1.319 0.737 0.665 1.000 0.571 CB 0.754 5 residues pruned to eliminate duplicates Z: 6 3.888 1.660 0.124 0.715 0.800 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 9 3.621 1.563 0.430 0.362 0.750 0.500 CB 0.887 9 residues pruned to eliminate duplicates Z: 7 3.684 1.540 0.451 0.519 0.667 0.333 CB 0.990 Z: 7 6.946 1.469 0.539 0.662 1.000 0.333 CB 1.080 5 residues pruned to eliminate duplicates Z: 8 5.438 1.553 0.729 0.489 0.714 0.429 O 1.084 8 residues pruned to eliminate duplicates Z: 7 3.972 2.015 1.038 0.365 0.500 0.333 CB 0.913 5 residues pruned to eliminate duplicates Z: 6 4.563 1.923 0.112 0.310 0.800 0.200 O 1.473 5 residues pruned to eliminate duplicates Z: 7 4.121 1.622 0.080 0.367 0.833 0.833 O 1.330 7 residues pruned to eliminate duplicates Z: 7 5.214 1.856 0.450 0.243 0.667 0.667 O 1.597 7 residues pruned to eliminate duplicates Z: 7 6.525 1.826 0.522 0.392 0.833 0.833 CB 1.290 7 residues pruned to eliminate duplicates Z: 11 10.167 1.863 0.568 0.318 0.900 0.300 CB 1.494 Z: 7 5.608 1.818 0.427 0.650 0.667 0.167 O 1.151 7 residues pruned to eliminate duplicates Z: 9 4.423 1.841 0.313 0.454 0.500 0.250 CB 1.356 9 residues pruned to eliminate duplicates Z: 10 7.526 1.687 0.268 0.464 0.889 0.556 N 1.369 11 residues pruned to eliminate duplicates Z: 6 3.914 1.589 0.431 0.644 0.600 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 10 6.785 1.722 0.617 0.485 0.667 0.222 N 1.237 10 residues pruned to eliminate duplicates Z: 11 6.764 1.615 0.937 0.198 0.800 0.600 CB 1.224 16 residues pruned to eliminate duplicates Z: 9 4.114 1.355 0.614 0.446 0.875 0.750 CB 0.803 9 residues pruned to eliminate duplicates Z: 7 7.798 1.770 0.610 0.566 0.833 0.500 CB 1.258 16 residues pruned to eliminate duplicates Z: 8 5.026 1.586 0.534 0.501 0.714 0.286 CB 1.092 8 residues pruned to eliminate duplicates Z: 10 5.656 1.838 0.621 0.316 0.667 0.111 CB 1.164 10 residues pruned to eliminate duplicates Z: 10 4.386 1.874 0.515 0.366 0.556 0.222 CB 1.071 10 residues pruned to eliminate duplicates Z: 8 4.476 1.862 0.502 0.408 0.714 0.000 CB 0.932 8 residues pruned to eliminate duplicates Z: 13 6.162 1.708 0.335 0.390 0.833 0.333 CB 1.052 13 residues pruned to eliminate duplicates Z: 7 3.322 1.888 -0.107 0.383 0.667 0.500 CB 1.368 7 residues pruned to eliminate duplicates Z: 7 5.844 1.843 0.176 0.607 0.667 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 6 4.257 1.547 0.197 0.609 0.800 0.400 O 1.159 5 residues pruned to eliminate duplicates Z: 6 9.204 2.157 0.434 0.665 0.800 0.400 CB 1.428 Z: 6 6.513 1.869 0.287 0.606 1.000 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 11 6.164 1.919 0.553 0.316 0.700 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 5.163 1.730 0.492 0.657 0.600 0.400 CB 1.289 Z: 11 7.591 1.753 0.558 0.592 0.800 0.300 CB 1.006 6 residues pruned to eliminate duplicates Z: 10 9.557 1.735 0.728 0.669 0.889 0.556 CB 1.023 10 residues pruned to eliminate duplicates Z: 15 14.660 2.010 0.551 0.432 0.929 0.500 CB 1.452 20 residues pruned to eliminate duplicates Z: 12 8.092 1.676 0.706 0.632 0.818 0.545 CB 0.922 12 residues pruned to eliminate duplicates Z: 11 6.762 1.676 0.660 0.453 0.800 0.300 CB 1.008 11 residues pruned to eliminate duplicates Z: 7 7.718 2.030 0.519 0.672 1.000 1.000 CB 0.872 7 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 6 F: 8 G: 6 H: 8 I: 9 J: 6 K: 6 L: 7 M: 12 N: 15 O: 7 P: 7 Q: 6 R: 10 S: 7 T: 14 U: 11 V: 6 W: 16 X: 16 Y: 6 CC for partial structure against native data = 13.10 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.423, Connect. = 0.563 for dens.mod. cycle 1 = 0.300, Contrast = 0.486, Connect. = 0.587 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.661 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2552 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 606 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.155 1.980 0.371 0.836 1.000 0.833 O 1.593 B: 7 10.410 2.056 1.064 0.686 0.833 0.667 CB 1.013 C: 9 10.694 2.119 0.454 0.601 0.750 0.375 O 1.486 D: 6 13.407 2.057 0.595 0.767 1.000 0.600 CB 1.442 14 residues pruned to eliminate duplicates E: 8 9.319 1.927 0.550 0.847 0.857 0.857 CB 1.021 8 residues pruned to eliminate duplicates F: 6 8.464 1.955 0.139 0.766 1.000 0.800 CB 1.343 G: 10 6.057 1.721 0.467 0.385 0.778 0.667 CB 1.162 H: 6 4.787 2.024 -0.106 0.761 0.800 0.600 CB 1.174 I: 9 12.062 1.988 0.713 0.685 0.750 0.625 CB 1.409 J: 6 3.261 1.531 0.293 0.592 0.800 0.600 CB 0.843 K: 6 2.485 2.121 -0.025 0.862 1.000 1.000 CB 0.395 L: 9 7.313 1.650 0.648 0.514 1.000 0.625 CB 0.937 M: 9 5.235 1.753 0.398 0.432 0.625 0.375 N 1.296 N: 7 8.316 2.076 0.120 0.834 0.833 0.667 CB 1.315 O: 6 10.287 1.999 0.454 0.577 1.000 0.600 CB 1.470 5 residues pruned to eliminate duplicates P: 7 6.190 1.804 0.613 0.309 0.833 0.500 CB 1.289 Q: 8 3.263 1.648 -0.045 0.462 0.714 0.571 N 1.140 R: 6 3.749 1.634 0.213 0.594 0.600 0.400 CB 1.289 S: 8 5.036 1.707 0.202 0.407 0.857 0.286 N 1.193 8 residues pruned to eliminate duplicates T: 6 5.418 1.885 0.483 0.450 0.800 0.600 CB 1.140 U: 9 7.899 2.019 -0.226 0.736 1.000 0.750 CB 1.446 7 residues pruned to eliminate duplicates V: 6 4.699 1.603 0.583 0.412 0.800 0.600 CB 1.135 W: 6 8.709 1.572 0.313 0.826 1.000 1.000 N 1.422 X: 6 3.445 1.869 0.333 0.423 0.800 0.400 CB 0.837 Y: 13 3.544 1.789 0.177 0.254 0.583 0.500 CB 1.104 Z: 6 4.918 1.671 0.011 0.685 1.000 0.800 N 1.098 Z: 7 6.551 1.456 1.126 0.573 0.833 0.500 CB 0.966 Z: 8 3.303 1.203 0.538 0.418 0.714 0.571 N 1.030 Z: 11 6.473 1.622 0.800 0.348 0.700 0.400 CB 1.181 Z: 6 2.067 1.196 0.344 0.418 0.800 0.400 CB 0.783 6 1.736 1.623 0.489 0.355 0.400 0.400 CB 0.939 ? Z: 6 4.290 1.808 -0.157 0.630 0.800 0.800 CB 1.393 Z: 7 3.761 1.890 -0.392 0.641 0.833 0.500 CB 1.405 Z: 7 4.120 1.648 0.475 0.362 0.667 0.500 N 1.204 6 1.937 1.530 -0.348 0.463 0.800 0.400 CB 1.127 ? Z: 6 6.023 1.952 0.419 0.451 0.800 0.600 CB 1.278 Z: 11 4.870 1.551 0.523 0.239 0.700 0.400 O 1.260 Z: 14 3.439 1.427 0.284 0.290 0.846 0.385 CB 0.778 Z: 6 4.649 1.383 0.414 0.768 1.000 1.000 CB 0.838 Z: 7 9.767 1.804 0.831 0.438 1.000 0.667 CB 1.286 Z: 7 5.383 1.893 0.590 0.546 0.833 0.333 CB 0.837 Z: 8 2.670 1.350 0.177 0.397 0.857 0.571 CB 0.825 Z: 9 6.655 1.893 0.560 0.377 0.625 0.500 CB 1.454 25 residues pruned to eliminate duplicates Z: 7 3.850 1.351 0.301 0.652 0.833 0.333 N 0.932 Z: 7 5.140 1.636 0.116 0.548 0.833 0.667 CB 1.316 8 residues pruned to eliminate duplicates Z: 10 5.267 1.480 0.431 0.672 0.667 0.667 CB 1.061 Z: 14 3.691 1.609 0.398 0.254 0.692 0.231 CB 0.872 Z: 8 2.276 1.445 0.288 0.287 0.571 0.429 CB 1.028 Z: 15 7.805 1.734 0.355 0.780 0.786 0.357 CB 0.883 Z: 7 9.522 1.865 0.857 0.684 0.833 0.500 CB 1.137 Z: 10 8.146 1.868 0.256 0.588 0.889 0.444 CB 1.197 14 residues pruned to eliminate duplicates Z: 10 5.970 1.878 0.290 0.201 0.889 0.222 CB 1.318 Z: 7 5.997 1.388 1.138 0.715 1.000 0.667 CB 0.679 Z: 7 6.777 1.542 0.889 0.844 1.000 0.833 CB 0.707 Z: 7 3.667 1.704 0.658 0.310 0.667 0.333 O 0.981 Z: 9 5.239 1.456 0.428 0.751 0.750 0.750 O 0.949 Z: 9 3.758 1.408 0.346 0.390 0.875 0.625 CB 0.900 Z: 7 8.842 1.834 0.400 0.445 1.000 0.667 CB 1.488 Z: 6 3.705 1.705 0.397 0.346 0.600 0.400 N 1.371 Z: 6 2.178 1.690 -0.016 0.339 0.600 0.600 CB 1.163 Z: 7 3.886 1.665 0.632 0.278 0.667 0.667 CB 1.125 Z: 7 4.231 1.603 0.173 0.249 0.833 0.667 O 1.473 Z: 6 5.451 1.762 0.325 0.855 1.000 0.800 CB 0.770 Z: 6 2.623 1.381 0.652 0.292 0.600 0.400 N 1.081 Z: 8 3.635 1.519 0.520 0.404 0.714 0.429 CB 0.921 Z: 7 2.120 1.575 0.804 0.116 0.667 0.167 CB 0.742 8 1.053 1.499 0.295 0.219 0.429 0.429 CB 0.665 ? Z: 10 6.392 1.675 0.248 0.299 0.889 0.556 N 1.435 Z: 7 2.233 1.471 0.548 0.212 0.667 0.500 O 0.844 Z: 11 6.699 1.639 0.608 0.269 0.800 0.400 CB 1.306 Z: 8 6.500 1.734 0.338 0.467 0.857 0.286 N 1.277 Z: 6 14.137 2.085 0.684 0.844 1.000 0.800 CB 1.339 7 residues pruned to eliminate duplicates Z: 6 3.988 1.743 -0.025 0.471 0.800 0.600 CB 1.351 Z: 9 3.585 1.367 0.532 0.380 0.625 0.625 CB 1.101 Z: 8 3.907 1.770 0.257 0.265 0.714 0.571 CB 1.216 Z: 6 3.667 1.368 0.445 0.696 1.000 0.600 N 0.693 Z: 7 2.798 1.645 0.480 0.249 0.667 0.500 CB 0.939 Z: 8 2.288 1.586 0.380 0.157 0.571 0.143 CB 1.052 Z: 7 2.609 1.191 0.911 0.176 0.833 0.667 CB 0.831 Z: 6 2.044 1.137 0.649 0.291 1.000 0.800 CB 0.617 Z: 7 5.028 1.563 0.316 0.394 0.833 0.500 N 1.339 Z: 7 3.725 1.713 -0.294 0.630 0.833 0.500 CB 1.334 5 residues pruned to eliminate duplicates 7 1.236 1.771 0.347 0.219 0.667 0.500 CB 0.441 ? Z: 8 4.997 1.643 0.355 0.570 0.714 0.571 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 5.330 1.512 0.503 0.594 0.800 0.400 C 1.198 Z: 6 4.466 1.542 0.207 0.382 1.000 0.400 CB 1.216 Z: 8 7.616 1.554 1.596 0.275 0.714 0.429 N 1.289 Z: 8 8.288 1.649 0.615 0.530 0.857 0.571 CB 1.333 Z: 7 2.567 1.399 0.720 0.299 0.667 0.333 CB 0.818 Z: 9 2.651 1.238 0.190 0.360 0.875 0.500 CB 0.846 Z: 6 2.279 1.734 -0.019 0.303 0.800 0.600 CB 0.932 6 1.873 1.395 0.010 0.479 0.600 0.400 C 1.012 ? Z: 6 2.446 1.471 0.483 0.388 0.600 0.400 CB 0.941 Z: 7 5.696 1.601 0.079 0.791 1.000 0.833 CB 1.043 8 1.493 1.425 0.284 0.173 0.714 0.429 CB 0.641 ? Z: 6 4.541 1.838 0.220 0.456 0.800 0.800 CB 1.185 6 residues pruned to eliminate duplicates Z: 13 3.675 1.579 0.435 0.251 0.833 0.583 CB 0.748 Z: 8 19.650 1.963 0.940 0.821 1.000 0.857 O 1.476 Z: 9 3.204 1.485 0.470 0.289 0.625 0.375 CB 1.052 Z: 13 4.069 1.471 0.482 0.165 0.750 0.333 CB 1.079 Z: 9 8.334 1.696 0.248 0.775 1.000 1.000 CB 1.092 Z: 6 3.959 1.543 0.180 0.466 1.000 1.000 CB 1.006 Z: 6 3.900 1.804 0.080 0.399 0.800 0.600 O 1.244 Z: 9 2.441 1.686 -0.241 0.254 0.750 0.625 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 2.257 1.389 0.143 0.316 0.800 0.400 N 0.974 Z: 6 7.594 1.855 0.622 0.580 0.800 0.400 CB 1.306 Z: 9 5.570 1.644 0.181 0.584 0.875 0.625 CB 1.070 Z: 11 7.802 1.794 0.582 0.596 0.800 0.500 CB 0.991 Z: 7 3.458 1.617 0.310 0.414 0.833 0.667 CB 0.875 Z: 6 2.006 1.482 0.462 0.517 0.400 0.400 O 1.019 Z: 13 3.867 1.595 0.181 0.264 0.667 0.250 CB 1.165 7 residues pruned to eliminate duplicates Z: 11 14.440 2.066 0.504 0.788 0.900 0.800 CB 1.268 9 residues pruned to eliminate duplicates 6 1.107 1.404 0.151 0.300 0.600 0.600 CB 0.639 ? Z: 9 6.885 1.907 0.125 0.380 0.875 0.375 O 1.473 7 residues pruned to eliminate duplicates Z: 9 6.855 1.754 0.784 0.543 0.875 0.625 CB 0.849 6 residues pruned to eliminate duplicates Z: 8 8.431 1.599 0.460 0.681 0.857 0.571 O 1.348 Z: 7 4.819 1.321 0.779 0.685 0.667 0.500 O 1.060 Z: 6 4.624 1.245 0.446 0.748 1.000 0.400 O 0.921 Z: 8 4.205 1.436 0.838 0.451 0.714 0.571 N 0.887 Z: 9 6.411 1.863 0.423 0.262 0.875 0.500 N 1.282 Z: 10 2.977 1.489 0.416 0.298 0.667 0.556 CB 0.885 Z: 7 2.507 1.355 0.276 0.294 0.833 0.667 CB 0.895 Z: 6 2.582 1.634 0.188 0.355 0.800 0.600 CB 0.869 Z: 10 2.914 1.342 0.518 0.380 0.667 0.444 CB 0.813 Z: 6 2.743 1.283 1.004 0.444 0.800 0.600 CB 0.632 Z: 11 3.877 1.790 0.181 0.135 0.600 0.300 N 1.522 Z: 9 4.257 1.582 0.590 0.769 0.500 0.250 CB 0.943 9 residues pruned to eliminate duplicates 6 0.971 1.567 -0.242 0.191 0.600 0.400 CB 0.882 ? Z: 12 2.976 1.191 0.613 0.274 0.727 0.545 CB 0.829 Z: 10 4.670 1.584 0.631 0.310 0.667 0.333 N 1.116 Z: 6 2.800 1.379 0.324 0.457 0.800 0.400 CB 0.896 Z: 9 2.948 1.136 0.406 0.375 0.875 0.250 O 0.853 Z: 9 4.338 1.688 0.893 0.320 0.500 0.375 N 1.170 7 1.739 1.298 0.451 0.496 0.833 0.500 CB 0.455 ? Z: 8 2.445 1.376 0.034 0.326 0.857 0.286 CB 0.917 Z: 11 7.529 1.621 0.220 0.563 1.000 0.400 CB 1.132 10 residues pruned to eliminate duplicates Z: 7 2.066 1.365 0.348 0.378 0.667 0.333 CB 0.783 Z: 7 2.531 1.421 0.151 0.232 0.833 0.167 N 1.036 Z: 6 2.480 1.115 0.677 0.622 0.800 0.800 N 0.661 Z: 6 4.726 1.651 0.601 0.295 0.800 0.400 O 1.258 Z: 12 2.971 1.258 0.523 0.259 0.636 0.455 N 0.967 Z: 8 2.385 1.629 -0.117 0.281 0.714 0.286 CB 1.124 Z: 9 2.745 1.153 0.597 0.446 0.875 0.500 CB 0.636 Using tripeptides from previous cycle as seeds Z: 9 5.407 1.850 0.147 0.412 0.750 0.625 CB 1.318 13 residues pruned to eliminate duplicates Z: 7 3.723 1.628 0.086 0.493 1.000 0.667 CB 0.865 7 residues pruned to eliminate duplicates Z: 11 8.892 1.819 0.456 0.408 0.800 0.400 N 1.460 7 residues pruned to eliminate duplicates Z: 7 3.730 1.320 0.511 0.381 1.000 0.500 O 0.867 7 residues pruned to eliminate duplicates Z: 8 3.328 1.686 0.202 0.300 0.571 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 6 7.132 1.805 0.312 0.762 1.000 0.800 CB 1.067 6 residues pruned to eliminate duplicates Z: 6 4.515 1.586 0.377 0.368 0.800 0.400 CB 1.331 Z: 6 4.642 1.659 0.278 0.362 1.000 0.400 N 1.135 6 residues pruned to eliminate duplicates 6 1.967 1.633 0.230 0.306 0.600 0.200 N 0.906 ? Z: 8 4.415 1.749 -0.184 0.463 0.857 0.429 CB 1.417 8 residues pruned to eliminate duplicates Z: 8 2.621 1.661 0.038 0.214 0.714 0.429 CB 1.126 Z: 6 2.455 1.114 0.955 0.484 1.000 0.800 N 0.512 Z: 7 5.593 1.586 0.443 0.763 0.833 0.667 CB 0.948 6 residues pruned to eliminate duplicates Z: 7 5.993 1.533 0.614 0.815 1.000 0.833 CB 0.752 7 residues pruned to eliminate duplicates Z: 6 3.194 1.671 0.380 0.611 0.600 0.400 CB 0.929 6 residues pruned to eliminate duplicates Z: 7 5.659 1.600 0.601 0.610 0.833 0.333 CB 0.975 7 residues pruned to eliminate duplicates Z: 9 3.939 1.660 0.138 0.261 0.875 0.625 CB 1.108 Z: 7 6.763 1.663 0.333 0.466 1.000 0.667 CB 1.290 9 residues pruned to eliminate duplicates Z: 6 2.666 1.728 -0.051 0.481 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 14 6.568 1.623 0.409 0.416 0.692 0.308 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 3.155 1.354 0.813 0.218 1.000 0.200 N 0.801 6 residues pruned to eliminate duplicates Z: 16 5.512 1.705 0.253 0.290 0.733 0.333 CB 1.150 21 residues pruned to eliminate duplicates Z: 6 3.661 1.506 0.196 0.344 1.000 0.800 CB 1.078 6 residues pruned to eliminate duplicates Z: 16 8.180 1.790 0.626 0.337 0.867 0.333 CB 1.000 Z: 15 10.408 1.667 0.262 0.829 0.929 0.643 CB 1.072 25 residues pruned to eliminate duplicates Z: 9 6.694 1.679 0.238 0.742 0.750 0.375 CB 1.222 9 residues pruned to eliminate duplicates Z: 7 2.798 1.655 0.059 0.748 0.500 0.500 O 1.045 7 residues pruned to eliminate duplicates Z: 11 8.097 1.779 0.570 0.601 0.600 0.300 N 1.388 11 residues pruned to eliminate duplicates Z: 8 13.435 2.259 0.568 0.614 0.714 0.571 N 1.801 Z: 11 19.524 1.913 0.859 0.848 0.900 0.400 O 1.430 26 residues pruned to eliminate duplicates Z: 12 13.467 1.802 0.354 0.849 0.909 0.636 O 1.357 12 residues pruned to eliminate duplicates Z: 9 10.768 2.052 0.650 0.612 0.750 0.375 CB 1.348 9 residues pruned to eliminate duplicates Z: 10 24.584 2.105 0.901 0.732 1.000 0.778 CB 1.662 10 residues pruned to eliminate duplicates Z: 8 11.892 2.181 0.740 0.520 0.714 0.429 N 1.626 8 residues pruned to eliminate duplicates Z: 8 21.565 2.200 0.778 0.839 1.000 0.714 CB 1.557 9 residues pruned to eliminate duplicates Z: 8 7.587 1.845 -0.001 0.789 1.000 1.000 CB 1.207 Z: 7 6.791 1.800 0.073 0.750 1.000 1.000 CB 1.148 7 residues pruned to eliminate duplicates Z: 9 6.197 1.612 -0.026 0.827 1.000 1.000 CB 1.052 9 residues pruned to eliminate duplicates Z: 6 4.776 1.883 0.017 0.562 1.000 1.000 CB 1.051 Z: 6 8.189 1.979 0.242 0.755 1.000 0.400 CB 1.187 4 residues pruned to eliminate duplicates Z: 9 7.171 1.726 0.335 0.550 1.000 0.375 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 8.585 1.668 0.479 0.648 1.000 0.571 CB 1.146 9 residues pruned to eliminate duplicates Z: 7 5.109 1.829 0.059 0.445 0.833 0.333 CB 1.368 Z: 11 13.586 1.923 0.349 0.803 1.000 0.600 CB 1.271 10 residues pruned to eliminate duplicates Z: 10 14.806 2.219 0.393 0.681 0.889 0.667 O 1.521 10 residues pruned to eliminate duplicates Z: 9 20.678 2.275 0.428 0.823 1.000 0.500 CB 1.700 21 residues pruned to eliminate duplicates Z: 11 19.304 2.144 0.650 0.712 0.900 0.700 O 1.583 9 residues pruned to eliminate duplicates Z: 10 19.155 2.217 0.530 0.665 1.000 0.778 CB 1.616 10 residues pruned to eliminate duplicates Z: 8 19.647 2.190 0.742 0.757 1.000 0.714 CB 1.549 8 residues pruned to eliminate duplicates Z: 12 14.497 2.063 0.341 0.614 1.000 0.455 CB 1.419 10 residues pruned to eliminate duplicates Z: 6 6.166 1.898 0.454 0.695 0.800 0.200 N 1.045 6 residues pruned to eliminate duplicates Z: 9 5.711 1.784 0.520 0.356 0.625 0.500 CB 1.391 Z: 7 14.731 2.166 0.510 0.801 1.000 0.833 CB 1.413 15 residues pruned to eliminate duplicates Z: 7 12.869 2.037 0.401 0.743 1.000 0.667 CB 1.481 7 residues pruned to eliminate duplicates Z: 8 8.410 2.141 0.315 0.576 0.714 0.429 CB 1.468 8 residues pruned to eliminate duplicates Z: 7 12.702 2.155 0.391 0.686 0.833 0.667 CB 1.750 7 residues pruned to eliminate duplicates Z: 7 16.086 1.966 0.854 0.757 1.000 0.500 N 1.434 Z: 6 10.089 1.795 0.553 0.648 1.000 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 9 6.328 1.799 0.276 0.518 0.750 0.500 CB 1.277 8 residues pruned to eliminate duplicates Z: 7 11.650 1.849 0.542 0.709 1.000 0.333 CB 1.380 Z: 8 10.562 1.804 0.515 0.551 1.000 0.571 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 13.532 1.913 0.767 0.773 1.000 0.571 CB 1.188 7 residues pruned to eliminate duplicates Z: 9 10.772 1.843 0.381 0.641 0.875 0.250 N 1.498 Z: 6 8.807 2.133 0.639 0.582 0.600 0.000 O 1.736 Z: 7 5.405 1.769 0.589 0.513 0.667 0.333 CB 1.162 6 residues pruned to eliminate duplicates Z: 8 7.399 1.935 0.402 0.609 0.857 0.429 CB 1.085 Z: 7 4.627 2.017 0.078 0.418 0.667 0.500 CB 1.420 7 residues pruned to eliminate duplicates Z: 8 11.143 2.174 0.316 0.416 1.000 0.571 CB 1.608 Z: 7 3.643 1.569 0.356 0.371 0.667 0.333 N 1.204 Z: 6 3.100 1.549 0.114 0.295 0.800 0.800 O 1.263 5 residues pruned to eliminate duplicates Z: 6 3.075 1.597 0.139 0.341 1.000 0.600 CB 0.899 6 residues pruned to eliminate duplicates Z: 12 4.375 1.751 0.205 0.383 0.818 0.182 CB 0.865 25 residues pruned to eliminate duplicates Z: 7 5.069 1.395 0.476 0.570 0.833 0.167 O 1.126 6 residues pruned to eliminate duplicates Z: 6 3.126 1.591 -0.010 0.541 0.800 0.600 O 1.067 6 residues pruned to eliminate duplicates Z: 9 7.085 1.812 0.607 0.309 0.750 0.375 N 1.418 Z: 8 4.785 1.876 0.113 0.575 0.714 0.429 CB 1.128 6 residues pruned to eliminate duplicates Z: 8 2.778 1.756 -0.289 0.496 0.857 0.714 CB 0.985 8 residues pruned to eliminate duplicates Z: 9 4.708 1.731 -0.076 0.569 0.875 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 9 8.697 1.955 0.656 0.401 0.750 0.375 CB 1.405 9 residues pruned to eliminate duplicates Z: 12 8.013 1.730 0.591 0.543 0.818 0.364 CB 1.028 5 residues pruned to eliminate duplicates Z: 6 4.065 1.579 -0.044 0.488 1.000 0.600 N 1.219 6 residues pruned to eliminate duplicates Z: 9 4.893 1.821 0.051 0.431 0.750 0.375 CB 1.295 9 residues pruned to eliminate duplicates Z: 7 4.571 1.974 0.299 0.262 0.667 0.333 CB 1.433 15 residues pruned to eliminate duplicates Z: 8 9.576 1.834 0.831 0.701 0.857 0.571 CB 1.047 6 residues pruned to eliminate duplicates Z: 6 9.014 1.963 0.644 0.705 0.800 0.400 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 10.145 2.089 0.723 0.718 0.800 0.400 CB 1.293 7 residues pruned to eliminate duplicates Z: 7 9.559 1.957 0.717 0.767 0.833 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 8 5.191 2.054 0.098 0.482 0.857 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 11 8.326 1.914 0.271 0.481 0.900 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 7 9.328 2.050 0.289 0.733 1.000 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 12 7.296 1.766 0.691 0.485 0.818 0.545 CB 0.914 12 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 6 F: 10 G: 8 H: 8 I: 6 J: 6 K: 7 L: 11 M: 6 N: 8 O: 16 P: 21 Q: 8 R: 8 S: 14 T: 7 U: 9 V: 8 W: 12 X: 17 CC for partial structure against native data = 12.59 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.412, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.478, Connect. = 0.593 for dens.mod. cycle 2 = 0.300, Contrast = 0.532, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2514 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 593 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 7.849 1.863 0.399 0.800 0.700 0.600 CB 1.046 B: 11 17.077 2.155 0.213 0.847 1.000 0.800 O 1.534 C: 9 15.291 1.977 0.611 0.593 1.000 0.375 N 1.554 8 residues pruned to eliminate duplicates D: 9 3.356 1.557 0.341 0.270 0.625 0.250 CB 1.182 E: 8 2.904 1.408 0.691 0.325 0.714 0.429 N 0.782 F: 8 8.581 1.756 0.482 0.764 0.857 0.857 CB 1.150 G: 11 20.224 1.859 0.757 0.854 1.000 0.700 CB 1.446 H: 6 10.128 2.075 0.104 0.833 1.000 0.800 CB 1.484 6 residues pruned to eliminate duplicates I: 7 6.282 1.631 0.720 0.792 0.833 0.833 CB 0.849 7 residues pruned to eliminate duplicates J: 6 3.988 1.444 -0.089 0.857 1.000 0.800 CB 0.999 K: 6 6.019 2.004 0.171 0.617 0.800 0.400 CB 1.284 L: 7 5.169 1.917 0.068 0.259 0.833 0.500 N 1.628 M: 9 12.554 1.878 0.486 0.679 0.875 0.625 O 1.542 9 residues pruned to eliminate duplicates N: 7 4.140 1.961 0.700 0.434 0.500 0.333 CB 1.086 O: 6 2.696 1.739 0.545 0.384 0.400 0.200 CB 1.268 P: 7 10.311 1.687 0.579 0.837 1.000 0.667 CB 1.182 Q: 6 11.059 1.711 1.077 0.837 1.000 0.800 N 1.041 R: 6 10.561 1.732 0.997 0.845 1.000 0.600 CB 1.015 S: 7 4.570 1.510 0.429 0.844 1.000 1.000 CB 0.643 T: 7 3.382 1.353 0.510 0.249 0.833 0.500 N 1.084 U: 6 5.017 1.694 0.043 0.394 1.000 0.400 N 1.421 V: 9 9.776 1.918 0.349 0.827 1.000 0.875 CB 1.006 W: 7 6.595 1.990 0.339 0.668 0.833 0.667 CB 1.039 X: 6 6.150 1.847 0.603 0.756 0.800 0.800 CB 0.924 Y: 6 11.292 1.954 0.371 0.786 1.000 0.800 CB 1.465 Z: 6 3.757 1.688 0.448 0.278 0.600 0.600 CB 1.472 Z: 8 8.029 1.869 0.413 0.441 1.000 0.571 CB 1.221 Z: 8 12.458 2.110 0.357 0.743 0.857 0.571 CB 1.545 10 residues pruned to eliminate duplicates Z: 10 5.726 1.359 0.509 0.375 0.889 0.444 N 1.196 Z: 7 3.493 1.757 0.341 0.274 0.667 0.333 O 1.172 Z: 13 5.749 1.608 0.585 0.327 0.750 0.500 N 1.049 Z: 9 4.960 1.708 0.213 0.389 0.750 0.625 O 1.269 8 residues pruned to eliminate duplicates Z: 7 3.824 1.808 0.044 0.427 0.667 0.500 CB 1.338 Z: 6 6.325 1.735 0.364 0.863 1.000 0.800 CB 0.877 6 residues pruned to eliminate duplicates Z: 6 2.651 1.672 0.219 0.354 0.600 0.400 CB 1.136 Z: 7 4.124 1.478 0.051 0.495 1.000 0.833 CB 1.090 Z: 6 3.397 1.518 0.141 0.423 0.800 0.400 CB 1.188 Z: 6 3.001 1.572 0.331 0.336 0.800 0.400 CB 0.960 Z: 8 4.743 1.723 0.143 0.292 0.857 0.286 CB 1.341 Z: 8 2.990 1.741 0.486 0.236 0.714 0.286 CB 0.831 Z: 9 4.597 1.767 0.214 0.559 0.625 0.500 O 1.145 9 residues pruned to eliminate duplicates Z: 9 4.298 1.553 0.365 0.369 0.750 0.250 N 1.099 6 1.971 1.757 0.352 0.615 0.600 0.600 CB 0.555 ? Z: 6 2.297 1.683 0.556 0.393 0.600 0.400 CB 0.732 Z: 6 3.339 1.503 0.523 0.474 0.800 0.400 CB 0.837 Z: 6 11.947 2.067 0.720 0.609 0.800 0.400 O 1.694 Z: 9 6.924 1.840 0.363 0.494 0.750 0.625 CB 1.309 Z: 8 5.688 1.407 0.535 0.806 0.857 0.714 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 2.856 1.622 0.187 0.420 0.571 0.286 CB 1.066 Z: 6 6.886 1.710 0.719 0.853 1.000 0.800 CB 0.774 Z: 10 3.401 1.708 0.457 0.281 0.556 0.222 CB 1.051 Z: 10 4.372 1.801 0.072 0.303 0.778 0.444 CB 1.209 6 0.938 1.626 0.518 0.257 0.400 0.400 CB 0.562 ? Z: 7 6.688 1.757 0.333 0.454 1.000 0.500 CB 1.222 Z: 6 3.579 1.489 0.198 0.463 0.800 0.600 CB 1.164 Z: 8 7.337 1.813 0.646 0.395 0.714 0.571 N 1.453 Z: 6 5.739 1.763 0.236 0.375 1.000 0.400 O 1.346 Z: 7 3.642 1.558 0.257 0.631 0.833 0.500 CB 0.806 Z: 7 3.784 1.635 0.683 0.672 0.833 0.667 CB 0.575 6 1.759 1.531 0.037 0.298 0.600 0.400 CB 1.035 ? Z: 6 2.300 1.500 0.298 0.298 0.600 0.600 CB 1.104 Z: 7 4.651 1.645 0.236 0.365 0.833 0.333 O 1.295 Z: 6 2.101 1.674 0.076 0.233 0.600 0.400 CB 1.186 Z: 8 5.579 1.671 0.906 0.346 0.714 0.286 N 1.096 Z: 6 5.435 1.572 0.702 0.488 0.800 0.600 N 1.149 Z: 10 16.324 1.975 0.711 0.857 1.000 0.889 CB 1.186 10 residues pruned to eliminate duplicates Z: 6 2.848 1.469 0.346 0.302 0.600 0.400 C 1.339 Z: 15 7.726 1.745 0.679 0.354 0.786 0.571 CB 1.050 9 residues pruned to eliminate duplicates Z: 11 5.153 1.465 0.505 0.460 0.800 0.600 O 0.962 Z: 10 4.268 1.677 0.036 0.377 0.778 0.444 CB 1.201 Z: 8 3.457 1.587 0.303 0.513 0.714 0.571 CB 0.873 Z: 8 4.841 1.483 0.496 0.486 0.714 0.571 O 1.171 Z: 13 4.098 1.726 0.524 0.198 0.833 0.417 CB 0.773 13 residues pruned to eliminate duplicates 6 1.458 1.443 0.028 0.346 0.800 0.400 CB 0.650 ? Z: 11 3.846 1.339 0.276 0.519 0.800 0.500 CB 0.873 Z: 7 2.928 1.698 -0.073 0.477 0.667 0.500 O 1.166 7 residues pruned to eliminate duplicates Z: 12 2.986 1.528 0.354 0.253 0.545 0.182 CB 1.059 Z: 8 5.288 1.729 0.230 0.414 1.000 0.571 CB 1.028 Z: 6 2.497 1.195 1.026 0.403 1.000 0.600 CB 0.510 Z: 6 3.198 1.649 0.412 0.313 0.600 0.600 O 1.259 Z: 6 2.750 1.555 0.395 0.394 0.800 0.600 CB 0.793 6 1.660 1.421 -0.149 0.283 0.800 0.000 O 0.979 ? Z: 9 12.831 1.763 0.399 0.870 1.000 0.875 CB 1.343 Z: 11 4.886 1.380 0.446 0.416 0.800 0.600 N 1.057 Z: 8 14.689 2.041 0.568 0.724 1.000 0.714 O 1.417 7 residues pruned to eliminate duplicates Z: 11 5.770 1.705 0.197 0.437 0.800 0.500 CB 1.192 Z: 6 3.096 1.565 0.357 0.281 0.800 0.400 CB 1.044 Z: 6 3.387 1.353 0.425 0.460 0.800 0.400 CB 1.022 Z: 9 6.453 1.784 0.392 0.339 0.875 0.375 CB 1.252 Z: 13 14.164 1.781 0.805 0.643 0.833 0.250 CB 1.335 13 residues pruned to eliminate duplicates Z: 10 7.171 1.887 0.385 0.346 0.778 0.556 CB 1.390 Z: 6 2.531 1.314 0.497 0.371 0.800 0.600 O 0.825 Z: 8 5.255 1.692 0.203 0.483 0.857 0.714 CB 1.158 Z: 7 14.127 1.850 0.466 0.826 1.000 0.833 CB 1.604 Z: 8 3.111 1.549 0.485 0.260 0.714 0.429 CB 0.941 Z: 8 3.433 1.645 0.382 0.339 0.714 0.429 CB 0.953 Z: 7 4.702 1.790 0.247 0.721 0.833 0.667 CB 0.845 Z: 8 6.281 1.978 0.127 0.411 0.714 0.429 CB 1.636 Z: 6 2.368 1.240 0.572 0.133 1.000 0.600 CB 0.858 Z: 8 7.760 1.675 0.497 0.671 0.857 0.714 CB 1.166 Z: 6 2.910 1.536 0.477 0.398 0.600 0.400 CB 1.065 6 0.881 1.545 0.588 0.201 0.600 0.400 N 0.382 ? Z: 6 2.443 1.653 0.381 0.374 0.600 0.400 CB 0.913 Z: 7 4.270 1.461 0.265 0.642 0.833 0.667 CB 0.991 Z: 7 4.693 1.483 0.489 0.347 0.833 0.333 CB 1.228 6 residues pruned to eliminate duplicates Z: 6 3.555 1.574 0.279 0.508 0.800 0.600 CB 0.980 Z: 7 3.831 1.519 0.369 0.340 0.667 0.167 O 1.342 Z: 8 3.002 1.686 0.197 0.218 0.714 0.429 CB 1.096 Z: 6 3.705 1.745 0.393 0.283 0.800 0.800 CB 1.088 Z: 6 2.619 1.409 0.551 0.300 0.800 0.600 O 0.838 8 1.142 1.414 1.305 0.071 0.571 0.143 CB 0.405 ? Z: 8 4.876 1.683 0.041 0.544 0.857 0.286 N 1.175 6 residues pruned to eliminate duplicates Z: 6 6.534 1.665 0.476 0.484 1.000 0.400 CB 1.208 Z: 8 4.406 1.563 0.560 0.282 0.714 0.571 N 1.223 Z: 16 14.928 1.836 0.252 0.816 0.933 0.667 CB 1.365 16 residues pruned to eliminate duplicates Z: 8 2.809 1.364 0.509 0.340 0.714 0.571 CB 0.860 Z: 6 3.662 1.741 0.288 0.402 0.800 0.600 CB 1.011 Z: 6 2.732 1.275 0.730 0.292 0.800 0.400 CB 0.874 Z: 9 10.803 1.691 0.474 0.811 1.000 0.875 CB 1.169 9 residues pruned to eliminate duplicates Z: 10 3.388 1.737 -0.065 0.386 0.778 0.333 CB 1.009 Z: 6 3.128 1.594 0.170 0.214 0.800 0.600 O 1.314 Z: 8 4.107 1.219 0.616 0.738 0.857 0.714 CB 0.743 Z: 8 3.808 1.773 0.300 0.071 0.857 0.286 CB 1.275 8 residues pruned to eliminate duplicates Z: 18 10.711 1.689 0.467 0.485 0.824 0.353 CB 1.293 18 residues pruned to eliminate duplicates Z: 8 2.955 1.301 0.993 0.226 0.714 0.286 CB 0.830 Z: 8 2.101 1.151 0.544 0.282 0.714 0.429 N 0.800 Z: 11 4.233 1.559 0.046 0.314 0.900 0.700 CB 1.120 Z: 8 2.079 1.278 0.032 0.276 0.857 0.571 CB 0.896 Z: 6 2.237 1.510 0.795 0.268 0.400 0.200 CB 1.202 Z: 6 3.418 1.481 0.694 0.548 0.600 0.400 CB 0.969 7 0.813 1.586 0.340 0.301 0.667 0.500 CB 0.292 ? 7 1.896 1.639 0.009 0.332 0.667 0.333 CB 0.843 ? Z: 6 3.109 1.690 0.056 0.185 0.800 0.400 CB 1.421 10 1.828 1.306 0.411 0.102 0.556 0.222 CB 0.988 ? Z: 11 7.137 1.709 0.703 0.634 0.900 0.400 CB 0.760 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 11.713 1.940 0.215 0.774 1.000 0.800 CB 1.745 6 residues pruned to eliminate duplicates Z: 10 3.479 1.652 0.294 0.377 0.667 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 7 8.886 1.874 0.264 0.557 1.000 0.667 CB 1.449 7 residues pruned to eliminate duplicates Z: 10 7.672 1.781 0.306 0.655 0.778 0.778 CB 1.224 10 residues pruned to eliminate duplicates Z: 8 5.106 1.846 0.517 0.310 0.714 0.429 N 1.191 7 residues pruned to eliminate duplicates Z: 6 5.962 1.697 0.514 0.435 0.800 0.600 O 1.388 6 residues pruned to eliminate duplicates Z: 6 4.780 1.841 0.165 0.396 0.800 0.200 CB 1.391 Z: 6 3.739 1.880 -0.063 0.512 0.800 0.600 CB 1.173 5 residues pruned to eliminate duplicates Z: 6 2.886 1.695 0.107 0.367 0.600 0.600 CB 1.322 6 1.426 1.390 0.623 0.100 0.400 0.200 N 1.178 ? Z: 7 2.958 1.473 0.038 0.495 0.833 0.333 CB 0.953 Z: 6 2.543 1.209 0.853 0.472 0.600 0.400 CB 0.871 12 residues pruned to eliminate duplicates Z: 6 5.462 1.830 0.315 0.381 1.000 0.600 O 1.152 6 residues pruned to eliminate duplicates Z: 8 8.616 1.818 0.557 0.540 0.714 0.429 O 1.548 8 residues pruned to eliminate duplicates Z: 9 8.943 1.891 0.369 0.529 0.875 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 9 9.007 1.875 0.577 0.455 0.750 0.500 CB 1.504 9 residues pruned to eliminate duplicates Z: 9 6.913 1.807 0.393 0.425 0.750 0.375 CB 1.400 9 residues pruned to eliminate duplicates Z: 8 3.001 1.580 0.195 0.391 0.714 0.429 CB 0.944 Z: 6 5.051 1.476 0.535 0.535 1.000 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 7 3.664 1.692 0.508 0.325 0.667 0.500 CB 1.066 9 residues pruned to eliminate duplicates Z: 6 5.035 1.785 0.952 0.308 0.600 0.200 N 1.333 10 residues pruned to eliminate duplicates Z: 7 7.071 1.770 0.593 0.408 0.833 0.667 N 1.353 3 residues pruned to eliminate duplicates Z: 6 2.136 1.275 0.277 0.429 1.000 0.600 N 0.631 5 residues pruned to eliminate duplicates Z: 10 5.378 1.366 0.853 0.460 0.778 0.444 O 0.948 10 residues pruned to eliminate duplicates Z: 6 5.549 1.804 0.356 0.344 0.800 0.400 O 1.503 Z: 9 6.868 1.655 0.442 0.775 1.000 0.750 CB 0.798 8 residues pruned to eliminate duplicates Z: 8 9.797 1.790 0.637 0.874 1.000 0.857 CB 0.919 7 residues pruned to eliminate duplicates Z: 7 9.033 1.712 0.624 0.861 1.000 0.833 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 9.797 1.705 0.627 0.876 1.000 0.625 CB 0.907 9 residues pruned to eliminate duplicates Z: 7 6.234 1.545 0.771 0.697 0.833 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 6.670 1.607 0.874 0.525 0.857 0.571 CB 0.952 7 residues pruned to eliminate duplicates Z: 7 3.611 1.568 0.155 0.532 1.000 0.667 CB 0.788 Z: 6 3.886 1.701 0.492 0.289 0.800 0.600 N 1.085 13 residues pruned to eliminate duplicates Z: 6 3.864 1.698 0.347 0.244 0.800 0.400 CB 1.269 Z: 7 8.697 2.016 0.132 0.825 1.000 1.000 CB 1.175 7 residues pruned to eliminate duplicates Z: 6 8.068 2.102 0.308 0.696 1.000 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 9.455 1.966 0.351 0.774 1.000 0.500 CB 1.141 14 residues pruned to eliminate duplicates Z: 8 5.727 2.105 0.285 0.404 0.857 0.143 CB 1.034 Z: 6 7.156 2.154 0.404 0.523 0.800 0.400 CB 1.293 8 residues pruned to eliminate duplicates 7 1.906 1.432 0.148 0.276 0.667 0.333 O 0.915 ? Z: 17 16.959 1.750 0.525 0.842 0.938 0.688 CB 1.262 11 residues pruned to eliminate duplicates Z: 11 11.037 1.553 0.594 0.743 0.900 0.500 CB 1.260 10 residues pruned to eliminate duplicates Z: 16 12.219 1.795 0.432 0.746 0.867 0.733 CB 1.136 16 residues pruned to eliminate duplicates Z: 11 8.034 1.848 0.483 0.428 0.700 0.400 CB 1.427 11 residues pruned to eliminate duplicates Z: 8 3.462 1.823 0.327 0.594 0.571 0.000 N 0.865 8 residues pruned to eliminate duplicates Z: 6 2.337 1.659 -0.109 0.243 0.800 0.400 O 1.189 6 residues pruned to eliminate duplicates Z: 12 9.183 1.699 0.352 0.610 0.909 0.273 N 1.194 12 residues pruned to eliminate duplicates Z: 8 10.525 2.099 0.372 0.559 0.714 0.286 O 1.827 8 residues pruned to eliminate duplicates Z: 13 12.954 1.957 0.202 0.698 0.917 0.333 N 1.448 13 residues pruned to eliminate duplicates Z: 10 11.219 2.038 0.355 0.577 0.778 0.444 CB 1.616 10 residues pruned to eliminate duplicates Z: 7 20.898 2.178 1.079 0.771 0.833 0.333 O 1.779 7 residues pruned to eliminate duplicates Z: 13 14.391 1.915 0.372 0.713 0.917 0.417 N 1.423 13 residues pruned to eliminate duplicates Z: 13 9.510 1.820 0.453 0.504 0.667 0.417 O 1.551 13 residues pruned to eliminate duplicates Z: 8 5.062 1.589 0.066 0.557 1.000 0.571 CB 1.069 Z: 6 3.452 1.930 -0.198 0.645 1.000 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 11 6.095 1.696 -0.040 0.510 1.000 0.700 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 7.424 1.693 0.044 0.792 1.000 0.875 CB 1.150 9 residues pruned to eliminate duplicates Z: 7 8.490 1.977 0.143 0.791 1.000 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 8 7.928 1.986 0.289 0.527 1.000 0.714 CB 1.140 Z: 9 9.863 1.857 0.511 0.639 1.000 0.875 CB 1.090 9 residues pruned to eliminate duplicates Z: 9 9.667 1.780 0.408 0.700 1.000 0.875 CB 1.137 9 residues pruned to eliminate duplicates Z: 11 10.898 1.671 0.496 0.696 1.000 0.700 CB 1.152 10 residues pruned to eliminate duplicates Z: 10 13.574 2.071 0.421 0.786 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 14 9.538 1.917 0.244 0.529 0.769 0.385 CB 1.401 9 residues pruned to eliminate duplicates Z: 11 18.746 2.163 0.349 0.778 1.000 0.900 CB 1.590 11 residues pruned to eliminate duplicates Z: 12 8.701 1.943 0.355 0.517 0.727 0.364 N 1.347 12 residues pruned to eliminate duplicates Z: 9 17.748 2.292 0.485 0.707 0.875 0.625 N 1.745 9 residues pruned to eliminate duplicates Z: 9 12.428 2.235 0.392 0.537 0.875 0.375 CB 1.556 9 residues pruned to eliminate duplicates Z: 19 11.231 1.883 0.304 0.528 0.722 0.500 CB 1.451 19 residues pruned to eliminate duplicates Z: 12 17.174 2.101 0.366 0.804 0.909 0.727 O 1.522 12 residues pruned to eliminate duplicates Z: 8 6.021 1.902 0.751 0.408 0.571 0.429 O 1.317 8 residues pruned to eliminate duplicates Z: 13 8.756 1.790 0.490 0.418 0.833 0.333 CB 1.238 13 residues pruned to eliminate duplicates Z: 12 4.284 1.787 0.431 0.192 0.727 0.182 CB 1.004 5 residues pruned to eliminate duplicates Z: 14 9.372 1.818 0.563 0.573 0.692 0.308 N 1.231 14 residues pruned to eliminate duplicates Z: 12 8.472 1.828 0.769 0.346 0.727 0.364 CB 1.283 Z: 7 10.500 1.944 0.611 0.700 0.833 0.500 N 1.369 8 residues pruned to eliminate duplicates Z: 9 9.969 1.773 0.556 0.787 0.875 0.625 CB 1.134 20 residues pruned to eliminate duplicates Z: 11 9.458 2.039 0.604 0.456 0.600 0.500 O 1.595 Z: 9 10.633 1.787 0.848 0.825 0.750 0.625 CB 1.146 Z: 9 11.828 1.837 0.690 0.678 0.875 0.500 CB 1.307 Z: 10 10.257 1.609 0.909 0.746 0.889 0.333 CB 1.005 10 residues pruned to eliminate duplicates Z: 6 11.861 1.984 0.776 0.804 0.800 0.800 CB 1.444 6 residues pruned to eliminate duplicates Z: 11 8.578 1.666 0.665 0.504 0.800 0.400 CB 1.218 10 residues pruned to eliminate duplicates Z: 8 12.539 1.895 0.617 0.730 0.857 0.429 CB 1.467 8 residues pruned to eliminate duplicates Z: 7 11.179 1.919 0.596 0.686 1.000 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 3.292 1.813 0.510 0.406 0.714 0.571 CB 0.702 8 residues pruned to eliminate duplicates Z: 8 5.966 1.851 0.354 0.538 0.714 0.286 CB 1.213 12 residues pruned to eliminate duplicates Z: 9 8.665 1.767 0.354 0.710 0.875 0.500 CB 1.209 22 residues pruned to eliminate duplicates Z: 8 6.854 1.951 0.226 0.472 0.857 0.714 O 1.300 7 residues pruned to eliminate duplicates Z: 6 2.666 1.901 0.464 0.400 0.600 0.000 CB 0.794 Z: 12 4.645 1.700 0.276 0.289 0.727 0.273 CB 1.125 6 residues pruned to eliminate duplicates Z: 10 5.967 1.719 0.386 0.416 0.667 0.333 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 4.234 1.719 0.184 0.583 0.833 0.167 CB 0.941 7 residues pruned to eliminate duplicates Z: 9 3.360 1.780 0.231 0.274 0.750 0.375 CB 0.934 9 residues pruned to eliminate duplicates Z: 9 5.321 1.922 0.391 0.320 0.875 0.250 CB 0.981 13 residues pruned to eliminate duplicates Z: 6 4.165 1.997 -0.236 0.842 1.000 0.800 CB 0.910 Z: 6 2.427 2.179 -0.472 0.346 1.000 0.600 CB 1.116 6 residues pruned to eliminate duplicates Z: 14 9.539 2.026 0.274 0.299 0.846 0.385 CB 1.515 11 residues pruned to eliminate duplicates Z: 6 8.790 2.160 -0.057 0.709 1.000 0.800 CB 1.597 6 residues pruned to eliminate duplicates Z: 7 5.877 1.949 0.337 0.419 1.000 0.500 CB 1.002 7 residues pruned to eliminate duplicates Z: 9 12.931 2.053 0.559 0.446 0.875 0.625 N 1.726 19 residues pruned to eliminate duplicates Z: 6 3.241 1.746 0.725 0.295 0.600 0.200 CB 1.008 12 residues pruned to eliminate duplicates Z: 15 7.490 1.929 0.268 0.300 0.714 0.357 CB 1.432 15 residues pruned to eliminate duplicates Z: 14 7.361 1.980 0.103 0.320 0.769 0.385 CB 1.481 14 residues pruned to eliminate duplicates Z: 7 4.786 1.956 0.220 0.388 0.833 0.667 CB 1.107 Z: 9 5.280 1.580 0.686 0.389 0.750 0.375 CB 1.051 14 residues pruned to eliminate duplicates Z: 6 7.336 2.039 0.788 0.564 0.600 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 5.678 1.989 0.350 0.758 0.800 0.200 CB 0.940 Z: 11 6.808 1.817 0.461 0.362 0.700 0.200 CB 1.344 17 residues pruned to eliminate duplicates 211 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 8 F: 6 G: 6 H: 9 I: 7 J: 8 K: 6 L: 9 M: 8 N: 6 O: 10 P: 7 Q: 18 R: 11 S: 9 T: 24 U: 10 V: 10 W: 11 CC for partial structure against native data = 11.11 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.404, Connect. = 0.560 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.528, Connect. = 0.633 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2481 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 590 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.731 1.840 -0.131 0.312 0.750 0.250 O 1.355 B: 7 9.137 1.979 0.291 0.672 0.833 0.833 CB 1.495 C: 8 6.379 1.620 0.552 0.683 0.857 0.571 CB 0.946 D: 7 7.171 1.816 0.646 0.722 0.833 0.500 CB 0.962 E: 8 4.213 1.559 0.497 0.273 0.714 0.429 N 1.236 F: 12 8.526 1.868 0.341 0.830 0.818 0.727 CB 0.943 G: 8 4.807 1.620 0.260 0.769 0.714 0.286 CB 0.982 H: 11 18.606 2.095 0.436 0.816 1.000 0.700 CB 1.487 7 residues pruned to eliminate duplicates I: 6 7.208 1.987 0.222 0.709 0.800 0.800 CB 1.372 J: 7 3.813 1.895 0.574 0.754 0.833 0.500 CB 0.500 K: 6 3.765 1.896 0.677 0.359 0.600 0.600 O 1.027 9 1.836 1.490 0.616 0.178 0.375 0.250 CB 1.061 ? L: 7 9.176 1.721 0.956 0.750 0.833 0.833 N 1.069 M: 7 9.655 1.858 0.584 0.852 1.000 0.833 CB 0.991 N: 6 5.217 1.390 0.748 0.612 0.800 0.600 O 1.079 O: 6 5.945 1.708 0.682 0.674 0.800 0.600 CB 0.985 P: 6 2.964 1.505 0.643 0.326 0.800 0.600 CB 0.811 Q: 12 7.702 1.946 0.408 0.346 0.818 0.545 CB 1.224 R: 11 4.646 1.900 0.233 0.303 0.800 0.400 CB 0.976 11 residues pruned to eliminate duplicates S: 10 4.378 1.788 0.052 0.511 0.667 0.444 O 1.152 T: 10 12.562 1.981 0.093 0.875 1.000 0.889 CB 1.406 10 residues pruned to eliminate duplicates U: 7 9.809 1.797 0.586 0.815 1.000 0.667 CB 1.069 V: 7 2.675 1.729 0.224 0.246 0.833 0.500 CB 0.830 W: 6 9.311 1.958 1.301 0.673 0.600 0.600 CB 1.314 X: 9 5.184 1.952 -0.015 0.503 0.625 0.375 CB 1.521 9 residues pruned to eliminate duplicates Y: 8 5.019 1.752 0.614 0.296 0.714 0.429 CB 1.180 Z: 6 8.389 1.837 0.356 0.798 1.000 0.800 CB 1.161 Z: 6 6.713 1.784 0.874 0.461 0.800 0.400 CB 1.168 Z: 9 15.540 2.047 0.367 0.863 1.000 0.875 CB 1.440 Z: 8 4.185 1.517 0.264 0.415 0.714 0.429 O 1.262 Z: 9 10.625 1.841 0.509 0.835 1.000 0.750 CB 1.014 7 residues pruned to eliminate duplicates Z: 8 3.348 1.563 -0.052 0.321 1.000 0.286 CB 1.040 Z: 10 14.136 1.996 0.665 0.832 0.889 0.667 CB 1.198 9 residues pruned to eliminate duplicates Z: 18 5.557 1.761 0.321 0.221 0.706 0.412 CB 1.138 6 residues pruned to eliminate duplicates Z: 9 4.858 1.590 0.464 0.316 0.750 0.375 O 1.206 Z: 7 5.230 1.650 0.206 0.763 0.833 0.833 CB 1.019 Z: 7 3.785 1.573 0.044 0.378 0.833 0.333 N 1.286 7 residues pruned to eliminate duplicates Z: 6 6.042 1.891 -0.026 0.565 0.800 0.600 O 1.722 Z: 8 8.102 1.892 0.372 0.759 0.714 0.571 CB 1.312 Z: 7 4.702 1.437 0.666 0.578 0.833 0.667 CB 0.893 Z: 7 14.275 2.057 0.764 0.593 0.833 0.833 O 1.764 6 residues pruned to eliminate duplicates Z: 11 3.716 1.766 0.354 0.324 0.500 0.200 O 1.193 Z: 6 6.624 1.831 0.457 0.518 0.800 0.400 CB 1.364 Z: 7 2.139 1.732 0.434 0.249 0.500 0.333 CB 0.938 Z: 16 9.318 1.745 0.293 0.779 0.800 0.533 CB 1.043 Z: 6 4.902 1.953 0.439 0.408 0.600 0.600 O 1.431 Z: 8 3.483 1.487 -0.123 0.862 0.857 0.857 O 0.865 Z: 9 2.523 1.343 0.285 0.451 0.625 0.375 O 0.870 Z: 12 6.408 1.841 0.381 0.407 0.636 0.182 CB 1.316 12 residues pruned to eliminate duplicates Z: 9 11.320 1.853 0.547 0.851 0.875 0.750 CB 1.181 9 residues pruned to eliminate duplicates Z: 15 12.505 1.872 0.261 0.798 0.786 0.286 CB 1.388 16 residues pruned to eliminate duplicates Z: 6 6.396 1.520 0.389 0.836 1.000 1.000 CB 1.014 Z: 9 8.766 2.060 0.320 0.346 0.875 0.625 CB 1.540 12 residues pruned to eliminate duplicates Z: 6 4.975 1.653 0.465 0.300 0.800 0.600 CA 1.435 Z: 6 4.250 1.651 0.485 0.200 0.800 0.400 C 1.384 Z: 10 3.883 1.765 0.248 0.356 0.667 0.444 CB 1.029 Z: 13 7.851 1.596 0.289 0.485 0.833 0.333 CB 1.342 6 1.326 1.461 0.092 0.100 0.600 0.200 CB 1.033 ? Z: 8 3.624 1.759 0.160 0.344 0.714 0.286 O 1.114 Z: 9 9.296 1.721 0.828 0.788 0.875 0.625 CB 0.927 12 residues pruned to eliminate duplicates Z: 9 6.283 1.945 0.469 0.675 0.625 0.250 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 13.268 1.826 0.730 0.854 1.000 0.714 CB 1.172 Z: 6 3.950 1.445 0.225 0.702 0.800 0.600 N 1.038 Z: 6 3.998 1.361 0.627 0.377 0.800 0.600 N 1.150 Z: 9 4.142 1.526 0.263 0.254 0.875 0.250 CB 1.151 Z: 6 4.274 1.725 0.513 0.551 1.000 0.400 O 0.697 Z: 6 2.161 1.754 0.388 0.301 0.400 0.400 N 1.238 Z: 6 8.952 1.955 0.430 0.856 1.000 1.000 CB 1.056 Z: 7 6.741 1.714 0.303 0.645 1.000 0.500 CB 1.076 Z: 6 9.255 1.950 0.390 0.850 1.000 1.000 CB 1.132 Z: 8 3.341 1.305 0.470 0.349 0.714 0.286 N 1.086 Z: 7 3.719 1.543 0.091 0.338 0.833 0.333 CB 1.291 Z: 7 3.116 1.669 0.339 0.293 0.667 0.333 CB 1.076 Z: 8 3.402 1.426 0.517 0.435 0.714 0.571 CB 0.890 Z: 7 5.981 1.814 0.194 0.475 0.833 0.667 O 1.389 8 residues pruned to eliminate duplicates Z: 7 5.718 1.549 0.366 0.680 1.000 0.667 N 0.935 Z: 11 4.952 1.339 0.447 0.503 0.900 0.400 CB 0.895 Z: 8 3.347 1.307 0.472 0.442 0.857 0.571 CB 0.815 Z: 8 8.392 1.880 0.321 0.677 0.857 0.714 CB 1.266 7 residues pruned to eliminate duplicates Z: 8 2.563 1.266 0.170 0.276 0.857 0.286 N 0.984 Z: 6 5.225 1.497 0.589 0.507 0.800 0.600 O 1.220 Z: 8 6.651 1.588 0.545 0.421 0.857 0.571 CB 1.297 Z: 7 4.011 1.689 0.658 0.365 0.833 0.667 CB 0.811 7 1.960 1.608 0.509 0.173 0.667 0.167 CB 0.735 ? Z: 8 6.482 1.534 0.504 0.766 0.857 0.857 CB 0.979 8 1.935 1.330 0.375 0.477 0.857 0.714 CB 0.478 ? Z: 6 3.065 1.341 0.236 0.566 0.800 0.600 CB 0.969 Z: 7 3.856 1.791 0.089 0.474 0.667 0.667 O 1.242 Z: 10 5.347 1.536 0.086 0.682 1.000 0.667 N 0.905 Z: 7 2.671 1.502 0.108 0.299 0.667 0.333 CB 1.231 Z: 13 5.506 1.588 0.442 0.297 0.750 0.333 CB 1.161 Z: 6 6.497 1.624 0.867 0.478 0.800 0.400 CB 1.226 Z: 8 3.228 1.434 0.253 0.361 0.714 0.286 N 1.103 Z: 7 4.867 1.364 1.189 0.647 0.667 0.667 CB 0.870 Z: 6 3.268 1.574 0.516 0.297 0.600 0.600 CB 1.281 Z: 9 10.876 1.752 0.559 0.871 0.875 0.875 N 1.173 Z: 7 3.520 1.285 0.607 0.610 0.833 0.500 N 0.752 Z: 6 2.421 1.637 0.126 0.403 0.800 0.400 CB 0.814 Z: 7 7.309 1.225 0.924 0.760 1.000 0.500 O 1.004 Z: 7 3.413 1.817 0.100 0.653 1.000 1.000 CB 0.605 Z: 9 2.752 1.438 0.037 0.312 0.875 0.375 CB 0.918 Z: 16 5.136 1.508 0.398 0.310 0.800 0.400 CB 0.971 12 residues pruned to eliminate duplicates Z: 28 13.253 1.702 0.564 0.331 0.889 0.519 CB 1.297 32 residues pruned to eliminate duplicates Z: 7 2.891 1.291 0.180 0.354 0.833 0.667 O 1.088 Z: 10 5.153 1.749 0.341 0.285 0.778 0.111 O 1.199 10 residues pruned to eliminate duplicates Z: 6 4.507 1.674 0.251 0.562 0.800 0.600 CB 1.133 Z: 8 2.233 1.957 0.021 0.577 0.857 0.429 CB 0.458 8 residues pruned to eliminate duplicates Z: 7 3.310 1.682 -0.037 0.321 0.833 0.667 CB 1.219 Z: 17 5.130 1.563 0.569 0.363 0.562 0.250 CB 1.077 Z: 6 2.445 1.355 0.845 0.297 0.600 0.400 CB 0.914 Z: 6 8.819 1.797 0.138 0.786 1.000 1.000 N 1.500 Z: 10 4.756 1.603 0.184 0.423 0.667 0.444 N 1.357 Z: 12 13.847 1.993 0.442 0.658 0.909 0.545 CB 1.381 11 residues pruned to eliminate duplicates Z: 6 3.061 1.383 -0.183 0.756 1.000 0.800 CB 0.965 Z: 6 3.898 1.748 0.409 0.434 0.600 0.400 CB 1.262 Z: 10 5.077 1.606 0.157 0.391 0.778 0.667 N 1.313 Z: 6 3.136 1.239 0.194 0.633 0.800 0.400 CB 1.046 6 1.283 1.396 0.287 0.299 0.400 0.400 CB 0.999 ? Z: 6 2.641 1.794 0.181 0.100 0.600 0.200 CB 1.548 6 1.798 1.354 0.089 0.327 1.000 0.800 CB 0.660 ? Z: 7 3.700 1.517 0.302 0.741 1.000 0.833 N 0.616 Z: 6 4.678 1.628 0.614 0.365 0.800 0.600 N 1.151 Z: 6 2.288 1.447 0.556 0.282 0.600 0.400 CB 0.969 Z: 7 3.409 1.416 -0.033 0.652 1.000 0.333 CB 0.882 Z: 15 7.980 1.795 0.402 0.387 0.714 0.357 CB 1.337 18 residues pruned to eliminate duplicates Z: 6 3.898 1.608 0.861 0.369 1.000 0.400 CB 0.670 Z: 6 6.236 1.521 0.434 0.843 1.000 0.800 CB 0.952 Z: 10 2.572 1.680 0.290 0.184 0.667 0.222 CB 0.867 Z: 6 2.609 1.358 -0.044 0.739 1.000 0.600 CB 0.725 Z: 6 8.420 1.642 0.890 0.400 1.000 0.200 O 1.347 Z: 8 3.258 1.634 0.003 0.328 0.714 0.571 O 1.272 8 residues pruned to eliminate duplicates Z: 7 2.933 1.782 0.349 0.269 0.500 0.500 N 1.294 Z: 9 2.028 1.272 0.503 0.293 0.875 0.375 CB 0.540 Z: 6 4.237 1.735 0.678 0.300 1.000 0.400 CB 0.814 Z: 6 2.609 1.384 0.329 0.398 0.800 0.600 CB 0.882 6 residues pruned to eliminate duplicates Z: 9 2.931 1.429 1.114 0.079 0.625 0.125 N 0.948 Z: 6 2.512 1.403 0.709 0.371 0.800 0.400 CB 0.672 Z: 6 2.021 1.447 0.068 0.615 0.800 0.800 CB 0.655 Z: 11 12.933 2.062 0.324 0.690 0.900 0.500 CB 1.398 11 residues pruned to eliminate duplicates 6 1.850 1.479 0.241 0.492 0.400 0.400 O 1.137 ? 6 1.506 1.200 0.313 0.280 0.800 0.400 CB 0.685 ? Z: 7 2.200 1.335 0.398 0.345 0.833 0.500 CB 0.683 Using tripeptides from previous cycle as seeds Z: 6 8.253 1.918 0.332 0.783 0.800 0.400 CB 1.408 Z: 7 16.623 1.875 0.882 0.882 1.000 0.833 CB 1.392 18 residues pruned to eliminate duplicates Z: 6 13.185 1.930 0.738 0.859 1.000 1.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 10 6.743 1.643 0.765 0.477 0.778 0.444 CB 1.021 10 residues pruned to eliminate duplicates Z: 7 4.931 1.872 0.158 0.171 0.833 0.333 CB 1.660 9 residues pruned to eliminate duplicates Z: 9 6.216 1.516 0.523 0.611 0.875 0.625 CB 0.979 Z: 8 5.127 1.702 0.388 0.773 0.714 0.714 CB 0.902 8 residues pruned to eliminate duplicates Z: 8 13.591 1.900 0.584 0.706 1.000 0.857 CB 1.415 17 residues pruned to eliminate duplicates Z: 8 7.882 1.782 0.163 0.777 1.000 0.857 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 3.827 1.566 0.496 0.322 0.714 0.429 CB 1.052 Z: 6 2.361 1.584 0.336 0.298 0.600 0.200 CB 1.043 5 residues pruned to eliminate duplicates Z: 7 4.448 1.597 0.461 0.343 0.833 0.500 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 4.670 1.681 0.135 0.450 0.833 0.333 O 1.261 7 residues pruned to eliminate duplicates Z: 9 2.477 1.692 0.267 0.151 0.500 0.375 CB 1.255 9 residues pruned to eliminate duplicates Z: 8 4.471 2.069 0.107 0.267 0.571 0.429 O 1.684 8 residues pruned to eliminate duplicates Z: 8 4.305 1.945 0.159 0.306 0.571 0.000 O 1.566 8 residues pruned to eliminate duplicates Z: 10 5.941 1.791 0.224 0.403 0.778 0.556 O 1.287 9 residues pruned to eliminate duplicates Z: 8 3.640 1.688 0.338 0.342 0.571 0.429 O 1.266 Z: 6 7.953 1.807 0.672 0.239 1.000 0.600 N 1.593 18 residues pruned to eliminate duplicates Z: 7 10.299 1.783 0.289 0.785 1.000 1.000 N 1.424 7 residues pruned to eliminate duplicates Z: 8 9.468 1.757 0.180 0.897 1.000 0.857 CB 1.236 15 residues pruned to eliminate duplicates Z: 9 8.094 1.684 0.310 0.794 0.875 0.625 O 1.146 9 residues pruned to eliminate duplicates Z: 7 6.797 2.004 0.336 0.528 0.667 0.667 O 1.513 7 residues pruned to eliminate duplicates Z: 9 5.858 1.786 0.060 0.626 0.750 0.625 O 1.295 9 residues pruned to eliminate duplicates Z: 6 3.997 1.577 0.291 0.626 0.800 0.400 O 0.975 6 residues pruned to eliminate duplicates Z: 10 7.128 1.633 0.575 0.589 0.778 0.333 N 1.090 10 residues pruned to eliminate duplicates Z: 9 7.498 1.782 0.161 0.692 1.000 0.625 CB 1.075 14 residues pruned to eliminate duplicates Z: 7 12.602 1.946 0.313 0.869 1.000 0.833 CB 1.471 8 residues pruned to eliminate duplicates Z: 7 9.365 1.915 0.351 0.841 0.833 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 18 9.868 1.805 0.374 0.441 0.824 0.529 CB 1.246 20 residues pruned to eliminate duplicates Z: 8 14.422 1.872 0.467 0.813 1.000 0.857 CB 1.512 8 residues pruned to eliminate duplicates 6 1.948 1.461 0.184 0.321 0.600 0.400 O 1.023 ? Z: 9 4.977 1.493 0.326 0.381 1.000 0.500 N 1.009 8 residues pruned to eliminate duplicates Z: 7 8.375 1.770 0.909 0.551 0.833 0.333 CB 1.155 Z: 6 7.129 1.864 0.834 0.531 0.600 0.600 N 1.508 Z: 6 3.891 1.705 0.711 0.502 0.800 0.200 CB 0.744 12 residues pruned to eliminate duplicates Z: 7 3.327 1.618 -0.009 0.436 0.833 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 9 5.449 2.005 0.104 0.327 0.750 0.250 CB 1.404 10 residues pruned to eliminate duplicates Z: 11 3.689 1.573 0.461 0.389 0.600 0.200 N 0.952 10 residues pruned to eliminate duplicates Z: 10 6.314 1.587 0.503 0.489 0.889 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 6 3.432 1.814 0.255 0.259 0.800 0.200 CB 1.110 7 residues pruned to eliminate duplicates Z: 8 13.076 1.864 0.627 0.861 1.000 0.714 CB 1.197 8 residues pruned to eliminate duplicates Z: 11 12.424 1.741 0.844 0.803 0.900 0.600 CB 1.044 9 residues pruned to eliminate duplicates Z: 11 11.967 1.749 0.898 0.776 0.800 0.600 CB 1.117 11 residues pruned to eliminate duplicates Z: 9 15.897 1.926 0.836 0.864 0.875 0.875 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 9.250 1.751 0.642 0.835 1.000 0.833 CB 0.984 7 residues pruned to eliminate duplicates Z: 11 9.717 1.769 0.750 0.587 0.900 0.500 CB 1.015 18 residues pruned to eliminate duplicates Z: 13 3.820 1.782 0.229 0.201 0.917 0.250 CB 0.784 7 residues pruned to eliminate duplicates Z: 7 5.055 1.732 0.633 0.418 0.833 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 8 3.444 1.617 0.255 0.202 0.714 0.286 CB 1.279 7 residues pruned to eliminate duplicates Z: 6 5.601 1.593 0.348 0.763 1.000 0.800 N 0.924 8 residues pruned to eliminate duplicates Z: 12 6.331 1.538 0.195 0.696 0.818 0.545 CB 1.062 Z: 9 6.561 1.523 0.293 0.692 0.875 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 13 9.687 1.861 0.121 0.828 0.917 0.583 CB 1.102 25 residues pruned to eliminate duplicates Z: 18 9.237 1.866 0.367 0.425 0.824 0.353 CB 1.153 16 residues pruned to eliminate duplicates Z: 16 17.359 1.925 0.342 0.798 1.000 0.467 CB 1.336 22 residues pruned to eliminate duplicates Z: 9 5.044 1.548 0.029 0.752 1.000 0.625 CB 0.895 9 residues pruned to eliminate duplicates Z: 17 9.855 1.868 0.202 0.524 0.750 0.250 CB 1.428 19 residues pruned to eliminate duplicates Z: 11 15.309 1.893 0.658 0.843 0.800 0.700 O 1.436 11 residues pruned to eliminate duplicates Z: 9 7.136 1.875 0.418 0.828 0.625 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 21 13.642 1.847 0.704 0.427 0.850 0.450 CB 1.229 21 residues pruned to eliminate duplicates Z: 21 10.906 1.840 0.225 0.589 0.900 0.500 CB 1.104 42 residues pruned to eliminate duplicates Z: 14 13.429 1.856 0.611 0.802 0.769 0.615 N 1.243 14 residues pruned to eliminate duplicates Z: 21 18.401 1.937 0.543 0.700 0.850 0.600 CB 1.349 20 residues pruned to eliminate duplicates Z: 12 15.454 1.886 0.568 0.791 0.909 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 14 12.266 1.930 0.760 0.657 0.615 0.308 CB 1.407 14 residues pruned to eliminate duplicates Z: 11 15.553 1.979 0.378 0.826 0.900 0.500 O 1.512 11 residues pruned to eliminate duplicates Z: 13 5.648 1.742 -0.022 0.352 0.917 0.583 N 1.225 30 residues pruned to eliminate duplicates Z: 7 5.389 1.991 0.070 0.333 0.833 0.667 N 1.489 7 residues pruned to eliminate duplicates Z: 12 5.186 1.754 0.170 0.319 0.818 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 17 4.538 1.718 -0.051 0.328 0.750 0.438 CB 1.121 13 residues pruned to eliminate duplicates Z: 9 4.698 1.620 -0.203 0.738 1.000 0.875 CB 1.039 Z: 9 5.648 1.685 -0.136 0.715 0.875 0.750 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 4.340 1.832 -0.023 0.765 0.800 0.800 CB 1.072 6 residues pruned to eliminate duplicates Z: 6 9.141 2.065 0.617 0.435 0.800 0.400 N 1.636 6 residues pruned to eliminate duplicates Z: 7 5.917 1.837 0.509 0.266 0.833 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 9 6.369 1.721 0.619 0.379 0.750 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 10 7.097 1.852 0.498 0.464 0.889 0.556 CB 0.995 10 residues pruned to eliminate duplicates Z: 11 8.803 1.819 0.532 0.357 0.900 0.500 CB 1.296 11 residues pruned to eliminate duplicates Z: 11 8.393 1.863 0.293 0.341 1.000 0.300 CB 1.311 7 residues pruned to eliminate duplicates Z: 8 10.907 2.042 0.852 0.559 0.857 0.429 CB 1.201 11 residues pruned to eliminate duplicates Z: 6 3.828 1.428 0.708 0.444 0.800 0.400 N 0.930 Z: 12 12.594 1.918 0.391 0.766 0.818 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 8 5.673 1.927 0.623 0.435 0.571 0.429 CB 1.284 8 residues pruned to eliminate duplicates Z: 9 16.410 2.175 0.694 0.780 0.875 0.625 CB 1.406 9 residues pruned to eliminate duplicates Z: 12 8.303 1.934 0.650 0.424 0.727 0.364 CB 1.168 14 residues pruned to eliminate duplicates Z: 10 19.014 2.110 0.520 0.889 1.000 0.778 CB 1.423 10 residues pruned to eliminate duplicates Z: 12 12.372 2.008 0.484 0.607 0.818 0.727 CB 1.382 12 residues pruned to eliminate duplicates Z: 7 8.411 2.132 0.183 0.686 0.833 0.667 O 1.378 7 residues pruned to eliminate duplicates Z: 18 9.998 1.944 0.405 0.449 0.647 0.353 CB 1.446 17 residues pruned to eliminate duplicates Z: 11 15.705 2.075 0.375 0.771 1.000 0.600 O 1.369 11 residues pruned to eliminate duplicates Z: 11 18.122 2.101 0.582 0.684 0.900 0.600 CB 1.618 11 residues pruned to eliminate duplicates Z: 11 4.525 1.726 0.369 0.444 0.700 0.500 CB 0.916 Z: 13 19.207 1.929 0.588 0.713 1.000 0.667 O 1.493 24 residues pruned to eliminate duplicates Z: 15 12.578 2.040 0.395 0.516 0.929 0.500 CB 1.252 15 residues pruned to eliminate duplicates Z: 14 4.901 1.826 0.330 0.317 0.615 0.308 CB 1.113 14 residues pruned to eliminate duplicates Z: 17 8.514 1.895 0.517 0.361 0.688 0.250 CB 1.251 17 residues pruned to eliminate duplicates Z: 6 2.292 1.833 0.137 0.155 0.600 0.200 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 2.949 1.891 0.133 0.216 0.800 0.200 CB 1.075 Z: 7 12.109 1.900 0.648 0.714 1.000 1.000 CB 1.301 Z: 9 14.411 1.799 0.964 0.778 0.875 0.750 CB 1.290 17 residues pruned to eliminate duplicates Z: 9 10.450 1.710 1.096 0.799 0.750 0.500 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 12.772 1.904 0.772 0.732 0.857 0.857 CB 1.355 8 residues pruned to eliminate duplicates Z: 13 5.607 1.588 0.866 0.280 0.667 0.333 CB 1.050 13 residues pruned to eliminate duplicates Z: 10 9.315 1.934 0.371 0.422 0.889 0.444 CB 1.428 6 residues pruned to eliminate duplicates Z: 9 6.735 1.758 0.469 0.804 0.625 0.250 CB 1.131 9 residues pruned to eliminate duplicates Z: 11 8.382 1.823 0.444 0.369 0.900 0.200 CB 1.288 16 residues pruned to eliminate duplicates Z: 7 11.653 2.062 0.509 0.643 0.833 0.333 N 1.604 8 residues pruned to eliminate duplicates Z: 10 7.052 1.800 0.469 0.624 0.667 0.444 CB 1.186 10 residues pruned to eliminate duplicates Z: 11 6.848 1.933 0.439 0.231 0.800 0.500 N 1.331 11 residues pruned to eliminate duplicates Z: 9 8.047 2.153 0.345 0.389 0.750 0.375 CB 1.472 9 residues pruned to eliminate duplicates Z: 8 3.417 1.839 0.184 0.532 0.714 0.429 CB 0.805 Z: 6 5.209 1.559 0.585 0.467 0.800 0.200 CB 1.219 12 residues pruned to eliminate duplicates Z: 7 6.977 1.728 0.752 0.586 0.833 0.333 O 1.040 8 residues pruned to eliminate duplicates Z: 7 11.251 1.937 0.875 0.519 0.833 0.333 N 1.490 Z: 6 7.341 1.887 0.899 0.863 1.000 0.800 CB 0.672 5 residues pruned to eliminate duplicates Z: 6 3.676 1.818 0.876 0.738 0.600 0.400 CB 0.649 6 residues pruned to eliminate duplicates Z: 7 7.301 1.747 0.778 0.664 0.833 0.333 CB 0.989 7 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 D: 10 E: 10 F: 9 G: 9 H: 7 I: 9 J: 6 K: 21 L: 24 M: 9 N: 6 O: 17 P: 9 Q: 8 R: 16 CC for partial structure against native data = 11.46 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.421, Connect. = 0.564 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.534, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.673 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2484 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.616 1.958 0.266 0.860 1.000 0.833 CB 1.165 B: 7 11.764 2.028 0.254 0.854 1.000 1.000 CB 1.395 7 residues pruned to eliminate duplicates C: 6 4.585 1.950 -0.023 0.762 0.600 0.600 CB 1.420 D: 8 5.163 1.799 0.091 0.483 0.714 0.571 CB 1.416 E: 8 12.385 1.880 0.561 0.781 1.000 0.857 CB 1.245 F: 9 11.285 1.957 0.669 0.740 0.750 0.625 CB 1.313 G: 14 5.214 1.990 0.369 0.238 0.769 0.462 CB 0.934 H: 11 3.066 1.313 0.396 0.310 1.000 0.600 CB 0.653 I: 7 7.287 1.987 0.779 0.721 0.500 0.333 CB 1.378 J: 11 12.082 1.800 0.722 0.815 0.900 0.800 CB 1.041 7 residues pruned to eliminate duplicates K: 9 9.780 1.892 0.263 0.758 0.875 0.625 CB 1.315 7 residues pruned to eliminate duplicates L: 8 15.426 2.248 0.364 0.869 1.000 0.857 CB 1.388 6 residues pruned to eliminate duplicates M: 6 4.470 1.787 0.975 0.680 0.800 0.600 CB 0.600 N: 7 5.115 1.769 0.469 0.654 0.833 0.667 CB 0.836 O: 6 5.055 1.928 0.669 0.467 0.800 0.400 CB 0.909 P: 7 2.626 1.485 -0.041 0.371 0.833 0.500 N 1.037 Q: 6 6.435 1.855 0.467 0.581 0.800 0.600 CB 1.223 R: 6 10.616 2.125 0.114 0.859 1.000 0.800 CB 1.476 6 residues pruned to eliminate duplicates S: 7 13.840 2.204 0.420 0.895 1.000 1.000 CB 1.295 7 residues pruned to eliminate duplicates T: 7 7.982 1.868 0.798 0.821 0.833 0.833 CB 0.881 U: 6 7.240 1.863 1.655 0.483 0.600 0.600 CB 1.110 V: 7 4.332 1.903 0.392 0.662 0.667 0.667 CB 0.862 7 residues pruned to eliminate duplicates W: 6 5.266 1.914 0.384 0.707 0.600 0.400 O 1.227 X: 11 16.267 1.905 0.481 0.891 1.000 1.000 CB 1.311 Y: 8 6.729 1.805 0.427 0.828 0.714 0.714 CB 1.041 Z: 6 4.839 1.900 0.261 0.295 0.800 0.800 CB 1.421 6 residues pruned to eliminate duplicates Z: 10 16.420 1.836 1.062 0.768 0.889 0.556 CB 1.282 Z: 6 3.646 1.726 0.600 0.360 0.600 0.400 N 1.144 Z: 8 4.557 1.423 0.503 0.679 0.714 0.571 CB 0.957 Z: 6 5.245 1.589 0.664 0.486 0.800 0.800 N 1.125 Z: 6 4.763 1.630 0.686 0.596 0.800 0.600 CB 0.884 Z: 16 7.001 1.691 0.332 0.323 0.867 0.400 CB 1.125 Z: 7 8.466 1.753 0.298 0.827 1.000 0.833 CB 1.144 Z: 9 9.252 1.931 0.310 0.857 1.000 1.000 CB 0.952 9 residues pruned to eliminate duplicates Z: 14 5.122 1.651 0.434 0.294 0.615 0.308 N 1.228 Z: 15 4.064 1.649 0.571 0.209 0.571 0.429 CB 1.035 Z: 13 6.811 1.885 0.144 0.366 0.750 0.750 CB 1.404 9 residues pruned to eliminate duplicates Z: 6 3.160 1.575 0.207 0.791 0.800 0.600 O 0.720 Z: 9 7.684 1.990 0.642 0.639 0.625 0.375 CB 1.168 Z: 7 3.008 1.687 0.369 0.238 0.667 0.500 CB 1.080 Z: 6 5.296 1.671 0.297 0.689 0.800 0.800 N 1.149 7 1.336 1.742 -0.201 0.083 0.667 0.333 CB 1.007 ? Z: 6 2.654 1.435 0.326 0.483 0.800 0.800 CB 0.794 Z: 7 3.080 1.685 0.344 0.462 0.833 0.500 CB 0.692 Z: 11 3.936 1.593 0.279 0.242 0.700 0.500 CB 1.176 Z: 8 7.958 1.830 0.532 0.768 1.000 0.714 CB 0.846 6 residues pruned to eliminate duplicates Z: 7 6.318 1.735 0.492 0.450 0.833 0.333 CB 1.259 Z: 7 9.758 1.592 0.604 0.828 1.000 0.833 CB 1.175 6 residues pruned to eliminate duplicates Z: 6 8.834 1.641 0.858 0.798 0.800 0.600 N 1.248 Z: 8 10.603 1.695 0.347 0.826 1.000 0.857 CB 1.323 Z: 7 3.356 1.730 0.455 0.438 0.667 0.333 CB 0.871 Z: 8 5.178 1.732 0.162 0.391 0.714 0.714 N 1.528 Z: 11 7.492 1.692 0.409 0.425 0.800 0.400 N 1.343 Z: 7 2.218 1.428 0.595 0.327 0.667 0.333 CB 0.721 Z: 12 4.256 1.616 0.151 0.326 0.727 0.455 CB 1.148 9 residues pruned to eliminate duplicates Z: 9 9.786 1.825 0.405 0.512 0.875 0.375 N 1.523 Z: 6 3.429 1.475 0.229 0.614 0.800 0.600 CB 0.949 Z: 7 2.455 1.599 0.146 0.442 0.667 0.333 CB 0.871 Z: 7 5.594 2.058 0.097 0.767 1.000 0.667 CB 0.799 7 residues pruned to eliminate duplicates Z: 8 3.591 1.733 0.168 0.277 0.571 0.429 N 1.511 Z: 8 8.350 1.765 0.073 0.794 1.000 0.714 N 1.288 Z: 6 4.546 1.818 0.370 0.403 0.800 0.400 CB 1.130 Z: 9 10.964 1.889 0.390 0.624 0.875 0.750 N 1.502 9 residues pruned to eliminate duplicates Z: 6 3.936 1.248 0.792 0.763 0.800 0.800 N 0.779 Z: 10 5.696 1.529 0.526 0.447 0.778 0.556 CB 1.105 6 0.940 1.569 -0.060 0.435 0.600 0.400 CB 0.508 ? Z: 6 3.538 1.528 0.708 0.328 0.600 0.400 N 1.220 Z: 6 12.159 2.189 0.789 0.622 0.800 0.600 CB 1.547 6 residues pruned to eliminate duplicates Z: 6 2.901 1.805 0.420 0.329 0.400 0.400 O 1.527 Z: 6 4.575 1.669 -0.158 0.558 1.000 0.400 N 1.376 Z: 6 3.066 1.498 0.427 0.440 0.800 0.400 CB 0.853 Z: 12 3.049 1.645 0.351 0.264 0.545 0.273 CB 0.992 Z: 6 3.633 1.582 -0.132 0.621 1.000 0.400 CB 1.055 Z: 6 4.928 1.816 0.563 0.785 0.800 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 7 7.559 1.600 0.536 0.630 1.000 0.500 CB 1.111 8 residues pruned to eliminate duplicates Z: 6 4.707 1.550 0.115 0.710 1.000 0.800 O 1.006 Z: 7 8.688 1.904 0.480 0.840 1.000 0.833 CB 0.939 9 residues pruned to eliminate duplicates Z: 10 3.609 1.465 0.182 0.262 0.889 0.222 CB 1.027 Z: 6 8.579 1.716 0.287 0.749 1.000 1.000 CB 1.391 6 residues pruned to eliminate duplicates 6 1.728 1.161 0.606 0.690 0.800 0.600 CB 0.435 ? Z: 10 4.302 1.663 0.092 0.310 0.667 0.333 O 1.463 Z: 7 3.818 1.620 0.572 0.276 0.833 0.333 CB 0.947 Z: 6 2.076 1.800 0.226 0.865 1.000 0.600 CB 0.308 6 residues pruned to eliminate duplicates Z: 9 9.078 1.892 0.668 0.554 0.750 0.500 CB 1.287 8 residues pruned to eliminate duplicates Z: 6 4.165 1.313 0.807 0.560 1.000 0.400 CB 0.740 Z: 8 3.536 1.605 0.052 0.272 0.857 0.429 CB 1.197 Z: 6 3.072 1.805 0.207 0.109 0.800 0.600 CB 1.293 Z: 9 3.366 1.775 0.509 0.252 0.625 0.625 CB 0.945 Z: 7 4.639 1.067 0.661 0.858 1.000 0.833 N 0.787 Z: 6 10.214 1.656 0.672 0.813 1.000 0.800 N 1.256 Z: 6 5.031 1.622 0.432 0.465 1.000 0.600 N 1.004 Z: 10 3.953 1.322 0.431 0.288 0.889 0.444 CB 0.994 Z: 8 3.391 1.593 -0.006 0.403 0.714 0.571 N 1.255 8 residues pruned to eliminate duplicates Z: 12 2.465 1.805 0.003 0.222 0.727 0.455 CB 0.782 Z: 12 6.629 1.327 0.466 0.723 1.000 0.727 CB 0.840 Z: 7 5.303 1.872 0.274 0.842 1.000 1.000 CB 0.676 7 residues pruned to eliminate duplicates Z: 8 4.113 1.684 0.494 0.199 0.857 0.429 CB 1.032 Z: 8 2.982 1.503 0.688 0.264 0.714 0.286 CB 0.814 6 1.168 1.143 0.127 0.465 0.800 0.600 N 0.525 ? Z: 6 4.778 1.375 0.613 0.614 0.800 0.600 N 1.080 Z: 14 5.496 1.709 0.329 0.262 0.692 0.231 N 1.273 6 1.695 1.394 0.101 0.397 0.600 0.600 CB 0.918 ? Z: 6 2.334 1.589 0.227 0.441 0.600 0.600 N 0.948 Z: 10 5.000 1.669 0.427 0.236 0.667 0.444 CB 1.427 Z: 8 3.278 1.696 0.244 0.426 0.571 0.429 CB 1.109 Z: 8 4.573 1.767 0.124 0.243 0.857 0.571 O 1.367 Z: 8 2.100 1.355 -0.199 0.345 1.000 0.714 CB 0.865 6 1.056 1.332 0.101 0.381 0.800 0.400 CB 0.457 ? Z: 8 2.369 1.492 0.213 0.386 0.714 0.571 CB 0.781 Z: 7 3.398 1.524 0.663 0.283 0.500 0.500 CA 1.399 Z: 7 2.206 1.497 0.281 0.290 0.500 0.500 N 1.190 Z: 10 3.897 1.423 0.201 0.428 0.889 0.667 CB 0.921 6 1.704 1.183 -0.041 0.678 0.800 0.400 CB 0.713 ? Z: 8 3.649 1.696 0.500 0.214 0.571 0.286 O 1.328 Z: 6 8.209 1.762 0.810 0.452 0.800 0.600 CB 1.511 Z: 9 4.983 1.679 0.674 0.319 0.750 0.375 CB 1.021 Z: 6 2.527 1.368 -0.049 0.447 0.800 0.600 O 1.146 Z: 6 2.231 1.357 0.103 0.637 1.000 0.600 CB 0.586 Z: 7 3.202 1.713 0.363 0.255 0.667 0.500 CB 1.112 5 residues pruned to eliminate duplicates Z: 6 5.432 1.392 0.682 0.619 1.000 0.400 CB 0.927 Z: 9 6.716 1.593 0.557 0.634 0.750 0.625 CB 1.125 15 residues pruned to eliminate duplicates Z: 10 5.801 1.800 0.298 0.284 0.889 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 2.614 1.471 0.330 0.448 0.600 0.400 CB 1.051 Z: 13 4.747 1.402 0.364 0.422 0.833 0.500 CB 0.933 10 residues pruned to eliminate duplicates Z: 11 3.065 1.409 0.192 0.350 0.700 0.500 CB 0.970 9 residues pruned to eliminate duplicates 7 1.876 1.246 0.128 0.250 0.833 0.333 N 0.872 ? Z: 12 8.265 1.696 0.954 0.465 0.727 0.273 CB 1.071 12 residues pruned to eliminate duplicates Z: 6 2.589 1.448 0.219 0.299 0.800 0.600 N 1.027 Z: 6 2.567 1.505 0.301 0.378 0.800 0.400 N 0.836 Z: 6 4.339 1.717 0.245 0.397 0.800 0.600 O 1.265 6 residues pruned to eliminate duplicates Z: 7 5.757 1.673 0.066 0.487 1.000 1.000 CB 1.334 13 residues pruned to eliminate duplicates Z: 7 2.887 1.604 0.666 0.124 0.833 0.333 CB 0.847 Z: 7 2.910 1.540 0.532 0.313 0.500 0.333 O 1.238 Z: 7 3.338 1.433 0.351 0.347 1.000 0.500 CB 0.831 7 1.334 1.255 0.196 0.243 0.667 0.500 CB 0.732 ? Using tripeptides from previous cycle as seeds Z: 7 6.800 1.837 0.910 0.326 0.667 0.333 CB 1.437 Z: 8 10.763 1.751 1.275 0.621 0.714 0.571 CB 1.275 7 residues pruned to eliminate duplicates Z: 8 8.864 1.750 0.727 0.674 0.714 0.429 N 1.321 8 residues pruned to eliminate duplicates Z: 9 16.110 2.202 0.277 0.732 1.000 0.750 CB 1.645 Z: 8 11.319 2.187 0.321 0.536 1.000 0.714 CB 1.430 8 residues pruned to eliminate duplicates Z: 9 9.771 2.188 0.229 0.619 0.875 0.875 CB 1.312 9 residues pruned to eliminate duplicates Z: 8 16.611 2.190 0.526 0.691 1.000 0.571 CB 1.577 20 residues pruned to eliminate duplicates Z: 9 11.564 1.940 0.465 0.708 0.875 0.750 CB 1.360 7 residues pruned to eliminate duplicates Z: 10 15.065 1.991 0.508 0.858 0.889 0.667 CB 1.386 10 residues pruned to eliminate duplicates Z: 9 12.342 1.867 0.396 0.817 1.000 0.625 CB 1.271 9 residues pruned to eliminate duplicates Z: 8 11.659 2.182 0.457 0.866 1.000 0.857 CB 1.015 9 residues pruned to eliminate duplicates Z: 9 11.758 1.810 0.636 0.609 0.875 0.750 CB 1.446 Z: 8 13.640 1.978 0.427 0.547 1.000 0.857 N 1.743 8 residues pruned to eliminate duplicates Z: 6 11.351 2.099 0.134 0.749 1.000 0.800 CB 1.707 6 residues pruned to eliminate duplicates Z: 9 10.293 2.031 0.273 0.588 1.000 0.625 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 15.027 1.996 0.452 0.863 1.000 1.000 CB 1.553 10 residues pruned to eliminate duplicates Z: 7 9.423 1.951 0.372 0.850 1.000 0.833 CB 1.064 7 residues pruned to eliminate duplicates Z: 8 5.357 1.747 0.528 0.277 0.714 0.143 N 1.367 7 residues pruned to eliminate duplicates Z: 7 4.973 1.682 0.542 0.392 0.667 0.500 CB 1.316 Z: 7 6.457 1.800 0.467 0.376 0.833 0.500 CB 1.369 6 residues pruned to eliminate duplicates Z: 7 3.211 1.181 0.572 0.513 0.833 0.500 CB 0.837 6 residues pruned to eliminate duplicates Z: 9 5.139 1.461 0.250 0.588 0.875 0.750 O 1.045 7 residues pruned to eliminate duplicates Z: 7 5.720 1.575 0.565 0.617 1.000 0.833 O 0.849 10 residues pruned to eliminate duplicates 6 1.963 1.538 0.469 0.312 0.600 0.600 O 0.798 ? Z: 6 2.774 1.748 0.129 0.343 0.800 0.400 O 0.932 6 residues pruned to eliminate duplicates Z: 9 5.387 1.800 0.020 0.419 0.750 0.500 N 1.506 10 residues pruned to eliminate duplicates Z: 9 11.733 1.944 0.267 0.906 1.000 1.000 CB 1.198 10 residues pruned to eliminate duplicates Z: 8 7.231 1.909 0.218 0.777 0.857 0.857 CB 1.073 8 residues pruned to eliminate duplicates Z: 11 11.340 2.041 0.417 0.609 0.800 0.600 O 1.397 10 residues pruned to eliminate duplicates Z: 8 12.466 1.989 0.588 0.794 0.857 0.429 CB 1.345 8 residues pruned to eliminate duplicates Z: 11 11.145 1.921 0.405 0.702 0.800 0.500 CB 1.358 9 residues pruned to eliminate duplicates Z: 9 7.313 1.891 0.497 0.716 0.750 0.375 CB 1.001 9 residues pruned to eliminate duplicates Z: 9 12.930 1.978 0.703 0.862 0.875 0.625 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 4.886 1.839 0.456 0.737 0.800 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 11 5.341 1.673 0.306 0.273 0.800 0.300 CB 1.249 7 1.576 1.428 0.669 0.479 0.833 0.667 CB 0.331 ? Z: 10 5.641 1.394 0.751 0.527 0.667 0.667 N 1.125 10 residues pruned to eliminate duplicates Z: 7 5.835 1.782 0.478 0.403 0.667 0.333 N 1.502 6 residues pruned to eliminate duplicates Z: 6 8.437 1.852 0.793 0.496 0.800 0.800 N 1.427 Z: 9 13.310 1.839 0.761 0.758 1.000 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 13 7.324 1.665 0.595 0.409 0.833 0.167 CB 1.052 13 residues pruned to eliminate duplicates Z: 8 9.588 1.922 0.428 0.570 0.857 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 9 11.847 1.916 0.826 0.508 0.750 0.375 CB 1.583 9 residues pruned to eliminate duplicates Z: 10 14.570 1.958 0.717 0.758 0.889 0.889 CB 1.291 14 residues pruned to eliminate duplicates Z: 7 8.522 1.760 0.642 0.826 1.000 0.833 CB 0.908 7 residues pruned to eliminate duplicates Z: 13 15.178 1.847 0.644 0.626 0.917 0.583 N 1.397 11 residues pruned to eliminate duplicates Z: 6 8.288 1.924 0.167 0.826 1.000 0.800 N 1.245 Z: 6 8.919 1.854 0.502 0.811 1.000 0.600 CB 1.093 5 residues pruned to eliminate duplicates Z: 6 14.061 1.875 0.741 0.873 1.000 0.800 O 1.403 Z: 6 11.294 2.036 0.524 0.867 1.000 0.800 CB 1.190 18 residues pruned to eliminate duplicates Z: 6 7.864 1.955 0.390 0.485 1.000 0.800 CB 1.314 8 residues pruned to eliminate duplicates Z: 13 8.037 1.813 0.329 0.659 0.917 0.583 CB 0.907 6 residues pruned to eliminate duplicates Z: 17 14.705 1.821 0.334 0.843 1.000 0.688 CB 1.127 19 residues pruned to eliminate duplicates 8 1.758 1.516 0.111 0.692 1.000 0.714 CB 0.331 ? Z: 15 18.181 1.886 0.458 0.872 0.929 0.786 CB 1.388 15 residues pruned to eliminate duplicates Z: 17 17.090 1.874 0.464 0.760 0.938 0.562 CB 1.318 17 residues pruned to eliminate duplicates Z: 18 9.323 1.883 0.426 0.508 0.706 0.294 CB 1.184 18 residues pruned to eliminate duplicates Z: 8 12.191 2.165 0.535 0.605 0.857 0.714 CB 1.465 14 residues pruned to eliminate duplicates Z: 10 12.189 1.920 0.383 0.702 1.000 0.667 N 1.273 17 residues pruned to eliminate duplicates Z: 8 18.997 2.148 0.753 0.800 0.857 0.714 CB 1.711 10 residues pruned to eliminate duplicates Z: 12 15.314 1.893 0.594 0.841 0.909 0.455 CB 1.255 11 residues pruned to eliminate duplicates Z: 8 19.919 1.969 1.042 0.842 1.000 0.857 CB 1.395 7 residues pruned to eliminate duplicates Z: 8 18.938 1.974 0.935 0.767 1.000 0.714 CB 1.480 8 residues pruned to eliminate duplicates Z: 8 12.456 1.858 0.713 0.716 1.000 0.714 N 1.216 8 residues pruned to eliminate duplicates Z: 7 16.101 1.987 0.867 0.848 1.000 1.000 N 1.315 7 residues pruned to eliminate duplicates Z: 8 13.908 1.891 0.643 0.748 1.000 0.714 N 1.356 8 residues pruned to eliminate duplicates 8 1.663 1.828 0.024 0.231 0.429 0.000 CB 1.071 ? Z: 8 3.342 1.690 0.421 0.071 0.714 0.143 CB 1.289 Z: 8 4.553 1.460 0.275 0.555 0.714 0.429 CB 1.227 15 residues pruned to eliminate duplicates Z: 9 6.094 1.638 0.380 0.584 0.625 0.375 N 1.408 7 residues pruned to eliminate duplicates Z: 9 8.212 1.725 0.509 0.563 0.875 0.250 CB 1.199 9 residues pruned to eliminate duplicates Z: 11 3.772 1.750 0.214 0.197 0.700 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 11 5.165 1.698 0.532 0.266 0.700 0.300 N 1.171 11 residues pruned to eliminate duplicates Z: 8 2.821 1.783 -0.077 0.210 0.714 0.429 CB 1.278 8 residues pruned to eliminate duplicates 8 1.603 1.853 0.098 0.086 0.571 0.429 CB 0.890 ? Z: 22 6.958 1.699 0.524 0.283 0.667 0.238 CB 1.123 24 residues pruned to eliminate duplicates Z: 6 4.150 1.437 0.525 0.437 0.800 0.600 N 1.129 Z: 7 4.940 1.799 0.353 0.430 0.667 0.500 CB 1.336 Z: 8 10.939 2.080 0.220 0.732 0.857 0.429 CB 1.543 8 residues pruned to eliminate duplicates Z: 6 16.365 2.303 0.459 0.799 1.000 0.600 CB 1.677 8 residues pruned to eliminate duplicates Z: 8 15.005 2.084 0.307 0.782 1.000 0.571 CB 1.624 6 residues pruned to eliminate duplicates Z: 8 9.668 1.949 0.405 0.690 1.000 0.714 CB 1.121 8 residues pruned to eliminate duplicates Z: 10 10.491 1.920 0.660 0.397 0.778 0.444 N 1.574 7 residues pruned to eliminate duplicates Z: 11 7.578 1.820 0.429 0.566 0.800 0.600 CB 1.081 11 residues pruned to eliminate duplicates Z: 14 7.572 1.640 0.425 0.473 0.769 0.308 N 1.200 14 residues pruned to eliminate duplicates Z: 6 3.113 1.621 0.245 0.279 0.800 0.000 CB 1.107 Z: 13 4.184 2.069 0.453 0.127 0.750 0.167 CB 0.855 12 residues pruned to eliminate duplicates Z: 7 2.785 1.581 0.523 0.283 0.667 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 15 5.942 1.991 0.450 0.267 0.714 0.214 CB 1.004 20 residues pruned to eliminate duplicates Z: 6 3.147 1.650 0.556 0.143 0.800 0.200 CB 1.066 4 residues pruned to eliminate duplicates Z: 6 2.975 1.429 0.197 0.295 1.000 0.200 CB 0.979 Z: 6 4.324 1.367 0.537 0.253 1.000 0.800 N 1.222 Z: 6 4.368 1.505 0.230 0.422 1.000 0.600 CB 1.144 Z: 9 12.797 1.799 0.896 0.795 1.000 0.875 N 1.025 Z: 9 12.000 1.723 0.779 0.744 1.000 0.750 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 9.127 1.749 0.573 0.797 0.857 0.571 N 1.128 8 residues pruned to eliminate duplicates Z: 15 6.996 1.476 0.807 0.322 0.857 0.429 N 0.995 15 residues pruned to eliminate duplicates Z: 9 11.707 1.865 0.728 0.618 1.000 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 7 6.048 1.549 1.409 0.740 0.833 0.000 CB 0.641 6 residues pruned to eliminate duplicates Z: 8 11.084 1.777 0.819 0.683 0.857 0.286 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 9.275 1.811 0.498 0.484 1.000 0.500 CB 1.100 12 residues pruned to eliminate duplicates Z: 6 8.776 1.927 0.630 0.797 1.000 0.400 CB 0.964 6 residues pruned to eliminate duplicates Z: 12 6.131 1.632 0.114 0.332 0.909 0.545 CB 1.344 8 residues pruned to eliminate duplicates Z: 9 4.121 1.235 0.741 0.433 0.875 0.625 O 0.830 9 residues pruned to eliminate duplicates Z: 11 4.714 1.737 0.190 0.240 0.700 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 8 3.000 1.715 0.197 0.172 0.571 0.286 O 1.438 8 residues pruned to eliminate duplicates Z: 10 2.343 1.573 0.296 0.244 0.556 0.222 CB 0.927 Z: 6 4.378 1.702 0.054 0.545 0.800 0.800 N 1.306 10 residues pruned to eliminate duplicates Z: 8 4.463 1.526 0.214 0.430 0.857 0.286 N 1.142 6 residues pruned to eliminate duplicates Z: 8 3.725 1.649 0.692 0.329 0.571 0.286 O 1.065 7 residues pruned to eliminate duplicates Z: 11 5.814 1.590 0.254 0.479 0.800 0.600 N 1.177 9 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 6 E: 6 F: 8 G: 8 H: 10 I: 7 J: 9 K: 10 L: 10 M: 6 N: 14 O: 7 P: 22 Q: 22 R: 11 S: 6 T: 10 U: 13 V: 6 W: 11 CC for partial structure against native data = 10.55 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.411, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.543, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.544, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2487 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 609 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 19.410 2.288 0.621 0.896 1.000 1.000 CB 1.531 B: 7 19.929 2.327 0.801 0.748 1.000 0.667 CB 1.555 7 residues pruned to eliminate duplicates C: 8 11.001 1.952 0.265 0.853 1.000 0.714 CB 1.245 D: 8 2.913 1.746 -0.128 0.356 0.714 0.286 CB 1.182 E: 6 16.812 2.000 1.225 0.721 1.000 0.800 CB 1.384 F: 6 6.940 1.739 0.590 0.766 0.800 0.800 CB 1.108 G: 7 4.467 1.824 0.420 0.406 0.667 0.500 N 1.165 H: 16 4.308 1.581 0.356 0.318 0.800 0.333 CB 0.793 I: 9 5.710 1.675 0.516 0.405 0.875 0.375 CB 1.005 J: 6 2.508 1.473 0.230 0.312 0.800 0.400 N 0.952 6 residues pruned to eliminate duplicates K: 8 9.976 2.029 0.016 0.831 1.000 0.857 CB 1.374 7 residues pruned to eliminate duplicates L: 6 9.485 1.944 0.315 0.849 1.000 0.600 CB 1.229 M: 11 12.529 1.950 0.575 0.761 0.900 0.700 CB 1.137 N: 7 12.236 2.049 0.216 0.871 1.000 1.000 CB 1.462 5 residues pruned to eliminate duplicates O: 7 3.205 1.598 0.342 0.368 0.833 0.500 CB 0.843 P: 7 6.168 1.906 0.073 0.771 1.000 0.667 CB 0.969 Q: 11 5.665 1.786 0.441 0.352 0.700 0.400 CB 1.168 R: 7 4.605 2.057 0.070 0.839 1.000 1.000 CB 0.638 7 residues pruned to eliminate duplicates S: 10 5.045 1.645 0.232 0.714 0.889 0.667 CB 0.769 T: 9 5.566 1.722 0.239 0.481 0.750 0.250 CB 1.254 6 1.665 1.544 0.368 0.298 0.600 0.400 CB 0.736 ? U: 6 3.394 1.405 0.899 0.357 0.800 0.400 CB 0.830 V: 8 18.231 2.137 0.604 0.829 1.000 0.714 CB 1.513 W: 6 3.126 1.680 0.334 0.429 0.600 0.400 CB 1.119 X: 6 6.155 1.835 0.768 0.748 0.800 0.600 CB 0.850 6 residues pruned to eliminate duplicates Y: 9 11.319 2.161 0.303 0.643 1.000 0.750 CB 1.244 9 residues pruned to eliminate duplicates Z: 7 3.103 1.613 0.411 0.252 0.667 0.333 CB 1.110 Z: 6 2.664 1.711 0.577 0.100 0.600 0.400 CB 1.226 Z: 6 7.756 1.985 0.344 0.744 0.800 0.600 CB 1.307 Z: 10 7.834 1.643 0.817 0.615 0.778 0.556 CB 1.009 Z: 8 6.580 1.565 0.514 0.790 0.857 0.714 N 0.949 Z: 9 5.121 1.424 0.728 0.299 0.875 0.500 O 1.052 Z: 11 4.499 1.566 0.576 0.146 0.700 0.400 CB 1.275 Z: 8 16.967 2.127 0.646 0.799 1.000 1.000 CB 1.411 8 residues pruned to eliminate duplicates Z: 6 3.423 2.013 -0.039 0.454 0.800 0.600 CB 1.037 Z: 12 5.792 1.768 -0.094 0.422 0.909 0.273 CB 1.301 Z: 7 3.255 1.544 0.177 0.425 0.833 0.333 O 0.949 Z: 7 15.820 2.288 0.248 0.845 1.000 0.667 CB 1.681 7 residues pruned to eliminate duplicates Z: 6 4.359 1.337 0.662 0.551 0.800 0.400 N 1.044 Z: 13 2.893 1.549 0.140 0.247 0.583 0.500 CB 1.086 11 residues pruned to eliminate duplicates Z: 6 2.080 1.409 0.041 0.462 0.800 0.400 CB 0.824 Z: 10 3.079 1.619 0.224 0.195 0.556 0.444 N 1.341 Z: 17 6.987 1.798 0.497 0.309 0.688 0.438 CB 1.167 11 residues pruned to eliminate duplicates Z: 13 8.400 1.856 0.280 0.888 1.000 0.750 CB 0.735 10 residues pruned to eliminate duplicates 6 1.434 1.292 0.552 0.289 0.600 0.400 N 0.675 ? Z: 8 5.239 1.710 0.089 0.425 1.000 0.571 O 1.149 8 residues pruned to eliminate duplicates Z: 6 4.687 1.879 -0.127 0.407 1.000 0.400 CB 1.409 Z: 7 5.842 1.682 0.745 0.233 0.833 0.333 CB 1.330 Z: 13 8.009 1.502 0.028 0.762 1.000 0.667 CB 1.186 Z: 7 5.727 1.953 0.371 0.622 0.667 0.500 CB 1.167 Z: 7 5.716 1.706 0.388 0.691 0.833 0.500 CB 0.993 Z: 7 5.646 1.787 -0.180 0.788 1.000 0.667 CB 1.221 Z: 11 5.824 1.666 0.245 0.253 0.900 0.400 O 1.311 6 residues pruned to eliminate duplicates Z: 12 5.138 1.297 0.279 0.723 0.818 0.636 N 0.934 Z: 7 8.402 2.044 0.219 0.815 1.000 0.667 CB 1.047 6 residues pruned to eliminate duplicates Z: 7 5.640 1.599 0.651 0.648 1.000 0.667 CB 0.760 Z: 6 4.249 1.841 0.242 0.270 0.800 0.400 CB 1.349 4 residues pruned to eliminate duplicates 6 1.741 1.455 -0.085 0.369 0.800 0.200 N 0.842 ? Z: 9 7.494 1.635 0.461 0.648 0.750 0.750 N 1.288 10 residues pruned to eliminate duplicates Z: 10 12.625 1.968 0.236 0.785 1.000 0.889 CB 1.346 Z: 6 5.381 1.471 0.674 0.649 0.800 0.600 O 1.063 Z: 7 6.128 1.741 0.384 0.383 0.833 0.500 CB 1.411 Z: 10 7.602 1.540 0.837 0.735 0.889 0.667 CB 0.816 Z: 9 12.715 2.106 0.300 0.813 0.875 0.875 CB 1.429 9 residues pruned to eliminate duplicates Z: 7 5.291 1.730 0.307 0.558 1.000 0.667 CB 0.903 Z: 6 2.220 1.448 0.073 0.401 0.800 0.800 N 0.887 Z: 16 14.067 1.788 0.408 0.860 0.800 0.400 CB 1.326 6 1.469 1.438 0.113 0.366 0.600 0.400 N 0.789 ? Z: 12 9.732 1.749 0.710 0.812 0.909 0.545 CB 0.823 12 residues pruned to eliminate duplicates Z: 6 2.050 1.226 0.222 0.330 0.800 0.400 O 0.923 Z: 7 6.280 1.635 1.231 0.732 0.667 0.667 CB 0.856 Z: 10 3.065 1.291 0.555 0.184 0.778 0.444 CB 0.957 Z: 8 3.476 1.483 0.424 0.291 0.714 0.286 O 1.100 4 residues pruned to eliminate duplicates Z: 9 6.735 1.521 0.953 0.634 0.750 0.375 CB 0.942 Z: 12 13.016 1.867 0.175 0.820 1.000 0.545 O 1.355 12 residues pruned to eliminate duplicates Z: 9 7.193 1.661 0.285 0.399 1.000 0.500 N 1.326 9 residues pruned to eliminate duplicates Z: 6 4.371 1.280 0.575 0.841 1.000 1.000 CB 0.723 Z: 10 7.702 1.621 0.283 0.580 0.889 0.556 CB 1.286 Z: 14 8.363 1.719 0.631 0.391 0.923 0.462 CB 1.006 12 residues pruned to eliminate duplicates Z: 12 6.721 1.566 0.515 0.368 0.818 0.455 CB 1.203 Z: 11 4.981 1.528 0.604 0.283 0.700 0.300 CB 1.173 6 1.095 1.534 -0.050 0.290 0.400 0.400 CB 1.064 ? Z: 8 4.606 1.216 0.322 0.592 1.000 0.571 N 0.992 Z: 10 4.809 1.449 0.643 0.369 0.778 0.556 CB 0.996 Z: 9 5.454 1.673 0.433 0.198 0.875 0.375 CB 1.318 6 1.394 1.441 0.329 0.378 0.600 0.600 CB 0.618 ? Z: 10 5.829 1.559 0.536 0.394 0.778 0.556 N 1.167 Z: 11 3.436 1.538 0.618 0.186 0.600 0.200 CB 1.060 9 1.874 1.357 0.218 0.226 0.750 0.750 N 0.736 ? Z: 8 2.462 1.621 0.176 0.315 1.000 0.571 CB 0.599 6 1.878 1.601 -0.017 0.289 0.600 0.400 CB 1.128 ? Z: 6 9.821 1.934 0.350 0.811 1.000 0.800 O 1.284 6 residues pruned to eliminate duplicates Z: 10 6.195 1.835 0.388 0.422 0.667 0.444 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 2.901 1.597 0.264 0.443 0.800 0.400 CB 0.852 Z: 9 3.604 1.514 0.341 0.439 0.750 0.500 CB 0.891 Z: 7 3.956 1.768 0.237 0.547 0.500 0.500 N 1.411 Z: 7 2.113 1.192 0.434 0.407 0.667 0.333 O 0.834 Z: 8 6.284 1.507 1.056 0.789 1.000 0.714 CB 0.595 Z: 6 5.385 1.244 0.675 0.657 1.000 0.400 CB 0.998 Z: 26 9.655 1.635 0.483 0.329 0.760 0.400 N 1.264 26 residues pruned to eliminate duplicates Z: 6 7.127 1.563 0.664 0.559 1.000 0.800 CB 1.158 6 0.832 1.487 0.397 0.468 0.800 0.600 CB 0.231 ? 9 1.464 1.328 0.597 0.062 0.500 0.375 CB 0.868 ? Z: 10 2.804 1.664 0.344 0.275 0.444 0.222 CB 1.214 Z: 7 3.349 1.511 0.882 0.234 0.667 0.333 N 0.983 Z: 11 10.394 1.808 0.690 0.617 0.800 0.400 N 1.203 17 residues pruned to eliminate duplicates Z: 7 4.820 1.648 0.599 0.435 0.667 0.667 N 1.198 Z: 6 3.741 1.471 0.655 0.277 0.800 0.400 O 1.105 Z: 10 8.976 1.699 0.452 0.806 0.889 0.667 CB 1.045 Z: 11 3.495 1.600 0.375 0.182 0.700 0.400 CB 1.053 7 1.907 1.560 0.238 0.265 0.500 0.333 CB 1.054 ? Z: 7 5.361 1.759 0.317 0.784 0.833 0.833 CB 0.883 Z: 7 3.457 1.459 0.197 0.327 0.833 0.500 N 1.173 Z: 9 3.594 1.484 0.892 0.220 0.625 0.375 CB 1.005 Z: 10 4.576 1.517 0.347 0.221 0.889 0.444 O 1.165 6 residues pruned to eliminate duplicates Z: 7 7.585 1.703 1.044 0.806 0.833 0.833 CB 0.818 6 residues pruned to eliminate duplicates Z: 7 6.600 1.805 0.387 0.716 0.833 0.667 CB 1.062 6 residues pruned to eliminate duplicates Z: 6 3.512 1.431 0.338 0.613 0.800 0.400 N 0.922 Z: 10 2.879 1.404 0.593 0.273 0.556 0.222 N 0.999 6 1.956 1.466 0.435 0.400 0.600 0.400 N 0.770 ? Z: 9 2.324 1.275 0.600 0.066 0.750 0.500 N 0.949 Z: 8 2.784 1.626 -0.019 0.211 0.714 0.429 O 1.299 Z: 11 6.113 1.695 0.610 0.707 0.700 0.600 CB 0.838 8 residues pruned to eliminate duplicates Z: 7 4.175 1.471 0.362 0.303 0.833 0.667 O 1.272 Z: 9 3.688 1.250 0.637 0.484 0.750 0.625 N 0.863 7 residues pruned to eliminate duplicates Z: 7 4.130 1.416 0.554 0.714 0.833 0.667 CB 0.757 Z: 6 3.455 1.607 0.605 0.290 0.600 0.600 CB 1.263 Z: 6 2.609 1.490 0.306 0.114 0.800 0.400 O 1.220 Z: 6 6.444 1.667 0.250 0.664 1.000 0.600 N 1.189 Z: 6 2.198 1.762 0.344 0.242 0.400 0.200 O 1.399 Z: 8 2.029 1.459 0.187 0.394 0.714 0.429 CB 0.694 Z: 8 2.089 1.297 0.564 0.210 0.714 0.429 CB 0.767 Z: 8 3.938 1.626 0.428 0.233 0.857 0.857 CB 1.021 6 1.168 1.400 0.152 0.100 0.600 0.600 O 0.900 ? Z: 6 4.388 1.721 0.683 0.336 0.800 0.600 CB 1.013 Z: 7 3.264 1.309 0.202 0.658 1.000 0.500 CB 0.732 6 1.527 1.210 1.213 0.332 0.600 0.600 CB 0.511 ? Z: 6 2.134 1.583 0.234 0.531 0.800 0.600 CB 0.592 Z: 13 4.582 1.371 0.804 0.529 0.750 0.333 CB 0.693 Z: 9 5.297 1.646 0.601 0.555 0.875 0.500 CB 0.769 9 residues pruned to eliminate duplicates Z: 11 3.726 1.701 0.039 0.109 0.800 0.300 CB 1.369 Z: 7 2.184 1.395 0.434 0.333 0.500 0.333 N 1.070 Z: 16 11.095 1.641 0.402 0.663 0.867 0.533 CB 1.235 16 residues pruned to eliminate duplicates Z: 11 6.916 1.588 0.682 0.282 0.800 0.600 O 1.309 12 residues pruned to eliminate duplicates Z: 7 2.198 1.654 0.011 0.231 0.667 0.667 CB 1.101 8 1.469 1.260 -0.006 0.256 0.857 0.429 CB 0.684 ? Z: 6 3.232 1.449 0.281 0.391 0.800 0.400 CB 1.093 6 1.844 1.315 0.292 0.499 0.800 0.600 N 0.608 ? Z: 11 3.873 1.374 0.538 0.272 0.700 0.400 N 1.072 Z: 6 3.813 1.184 0.583 0.650 1.000 0.400 CB 0.791 7 residues pruned to eliminate duplicates Z: 7 2.965 1.390 0.277 0.337 0.667 0.500 N 1.222 Using tripeptides from previous cycle as seeds Z: 6 3.825 1.527 0.391 0.718 0.800 0.400 O 0.826 Z: 8 11.026 2.097 0.122 0.848 1.000 0.857 CB 1.314 8 residues pruned to eliminate duplicates Z: 13 8.820 1.722 0.234 0.525 0.917 0.750 CB 1.275 13 residues pruned to eliminate duplicates Z: 7 8.449 1.765 0.459 0.516 1.000 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 6 8.511 1.996 0.322 0.730 1.000 0.600 CB 1.173 11 residues pruned to eliminate duplicates Z: 6 7.066 2.059 0.514 0.797 1.000 0.600 CB 0.782 6 residues pruned to eliminate duplicates Z: 8 11.470 2.050 0.219 0.750 1.000 1.000 CB 1.387 8 residues pruned to eliminate duplicates Z: 7 6.175 1.493 0.526 0.774 0.833 0.667 CB 1.042 Z: 6 5.083 1.589 0.563 0.836 1.000 0.600 CB 0.685 5 residues pruned to eliminate duplicates Z: 6 7.832 1.680 0.355 0.811 1.000 0.800 CB 1.175 7 residues pruned to eliminate duplicates Z: 7 6.172 1.569 0.375 0.841 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 6 2.354 1.638 0.549 0.416 0.600 0.000 CB 0.754 Z: 7 7.032 1.670 0.672 0.802 1.000 0.167 CB 0.789 7 residues pruned to eliminate duplicates Z: 8 6.211 1.934 0.412 0.424 0.714 0.286 CB 1.303 8 residues pruned to eliminate duplicates Z: 10 12.984 1.641 0.879 0.704 0.889 0.444 N 1.311 9 residues pruned to eliminate duplicates Z: 7 18.081 2.108 0.946 0.802 0.833 0.833 CB 1.659 9 residues pruned to eliminate duplicates Z: 13 11.876 1.526 0.778 0.753 0.917 0.667 N 1.100 13 residues pruned to eliminate duplicates Z: 9 8.710 1.820 0.981 0.587 0.625 0.375 N 1.257 9 residues pruned to eliminate duplicates Z: 7 16.711 2.297 0.500 0.726 1.000 1.000 CB 1.615 6 residues pruned to eliminate duplicates Z: 8 15.109 2.212 0.343 0.750 1.000 1.000 O 1.538 8 residues pruned to eliminate duplicates Z: 7 10.128 1.877 0.649 0.427 1.000 0.667 O 1.441 6 residues pruned to eliminate duplicates Z: 7 17.931 2.102 1.042 0.840 1.000 0.500 CB 1.273 Z: 9 11.824 1.907 0.529 0.783 1.000 0.625 CB 1.117 17 residues pruned to eliminate duplicates Z: 8 14.625 2.173 0.612 0.750 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 10.588 1.921 0.690 0.614 1.000 0.750 CB 1.035 9 residues pruned to eliminate duplicates Z: 8 8.782 2.240 0.533 0.705 0.714 0.571 CB 1.123 8 residues pruned to eliminate duplicates Z: 9 7.529 1.771 0.355 0.467 0.875 0.625 CB 1.311 5 residues pruned to eliminate duplicates Z: 6 10.873 2.013 0.348 0.756 1.000 0.400 CB 1.427 7 residues pruned to eliminate duplicates Z: 8 12.998 1.803 0.681 0.726 1.000 0.714 N 1.323 10 residues pruned to eliminate duplicates Z: 8 13.709 1.806 0.643 0.732 1.000 1.000 O 1.417 8 residues pruned to eliminate duplicates Z: 8 9.660 1.787 0.621 0.650 0.857 0.857 O 1.279 8 residues pruned to eliminate duplicates Z: 7 5.821 1.701 0.300 0.359 0.833 0.167 CB 1.501 6 residues pruned to eliminate duplicates Z: 7 5.977 1.879 0.313 0.406 0.833 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 5.067 1.775 0.316 0.425 0.857 0.429 CB 1.034 7 residues pruned to eliminate duplicates Z: 6 3.145 1.415 0.223 0.447 0.800 0.200 N 1.072 4 residues pruned to eliminate duplicates Z: 6 2.009 1.632 -0.153 0.395 0.600 0.200 CB 1.210 6 residues pruned to eliminate duplicates Z: 9 3.127 1.657 0.360 0.457 0.750 0.500 O 0.683 Z: 11 11.460 1.728 0.445 0.796 0.900 0.800 CB 1.244 12 residues pruned to eliminate duplicates Z: 11 7.336 1.727 0.332 0.831 0.900 0.800 CB 0.842 Z: 6 8.426 2.065 0.559 0.704 1.000 0.600 CB 0.972 17 residues pruned to eliminate duplicates Z: 17 6.363 1.562 0.578 0.450 0.875 0.438 CB 0.776 15 residues pruned to eliminate duplicates Z: 10 10.405 1.819 0.355 0.841 1.000 0.778 CB 1.049 12 residues pruned to eliminate duplicates Z: 10 8.846 1.858 0.471 0.817 0.778 0.778 CB 1.053 8 residues pruned to eliminate duplicates Z: 10 9.665 1.843 0.307 0.815 0.889 0.778 CB 1.144 10 residues pruned to eliminate duplicates Z: 13 7.220 1.821 0.340 0.637 0.750 0.583 CB 1.002 13 residues pruned to eliminate duplicates Z: 13 6.156 1.754 0.382 0.178 0.833 0.500 CB 1.298 Z: 10 17.029 1.975 0.867 0.854 0.889 0.667 CB 1.280 13 residues pruned to eliminate duplicates Z: 9 19.211 1.989 0.825 0.824 1.000 0.500 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 18.137 2.088 0.585 0.854 1.000 0.500 CB 1.653 7 residues pruned to eliminate duplicates Z: 9 14.672 1.912 1.052 0.676 0.750 0.375 CB 1.499 10 residues pruned to eliminate duplicates Z: 9 15.423 1.982 0.822 0.743 0.875 0.625 CB 1.388 9 residues pruned to eliminate duplicates Z: 17 7.326 1.809 0.686 0.314 0.625 0.250 CB 1.179 17 residues pruned to eliminate duplicates Z: 15 15.410 1.865 0.700 0.587 0.929 0.500 CB 1.287 7 residues pruned to eliminate duplicates Z: 12 19.087 1.988 0.813 0.662 1.000 0.636 CB 1.375 15 residues pruned to eliminate duplicates Z: 6 10.587 1.939 0.362 0.844 1.000 0.800 CB 1.334 Z: 6 11.308 1.876 0.565 0.801 1.000 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 9.021 1.848 0.403 0.804 1.000 0.800 CB 1.194 6 residues pruned to eliminate duplicates Z: 10 3.765 2.055 -0.264 0.450 0.778 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 10 5.610 2.013 -0.093 0.436 0.889 0.556 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 9.671 2.019 0.165 0.874 1.000 0.833 CB 1.222 10 residues pruned to eliminate duplicates Z: 6 5.932 2.172 0.176 0.471 1.000 0.400 CB 1.070 6 residues pruned to eliminate duplicates Z: 12 6.653 1.889 0.306 0.389 0.909 0.091 CB 1.007 6 residues pruned to eliminate duplicates Z: 17 15.689 1.911 0.271 0.709 0.938 0.375 CB 1.425 24 residues pruned to eliminate duplicates Z: 13 4.332 1.564 0.271 0.735 0.917 0.583 CB 0.556 13 residues pruned to eliminate duplicates Z: 18 10.654 2.005 0.420 0.491 0.765 0.353 CB 1.198 18 residues pruned to eliminate duplicates Z: 11 9.835 1.800 0.883 0.593 0.800 0.500 N 1.050 11 residues pruned to eliminate duplicates Z: 19 20.089 2.080 0.578 0.719 0.833 0.500 CB 1.421 20 residues pruned to eliminate duplicates Z: 16 18.393 1.860 0.456 0.884 1.000 0.800 CB 1.267 16 residues pruned to eliminate duplicates Z: 10 8.698 1.852 0.410 0.686 0.778 0.556 N 1.204 10 residues pruned to eliminate duplicates Z: 10 18.829 2.155 0.354 0.824 1.000 0.889 CB 1.625 10 residues pruned to eliminate duplicates Z: 20 14.379 1.857 0.562 0.621 0.842 0.421 CB 1.205 20 residues pruned to eliminate duplicates Z: 19 14.272 1.828 0.445 0.563 0.944 0.333 CB 1.269 17 residues pruned to eliminate duplicates Z: 18 16.360 1.829 0.581 0.806 0.941 0.706 CB 1.116 18 residues pruned to eliminate duplicates Z: 7 19.307 2.062 0.724 0.794 1.000 1.000 N 1.714 8 residues pruned to eliminate duplicates Z: 13 17.713 1.904 0.456 0.792 1.000 0.583 N 1.427 12 residues pruned to eliminate duplicates Z: 16 23.256 1.921 0.627 0.851 1.000 0.600 CB 1.422 17 residues pruned to eliminate duplicates Z: 9 7.781 1.597 0.274 0.719 0.875 0.625 N 1.268 22 residues pruned to eliminate duplicates Z: 6 3.736 1.650 0.146 0.636 0.800 0.200 N 0.973 6 residues pruned to eliminate duplicates Z: 8 5.563 1.766 0.381 0.384 0.714 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 8 4.072 1.813 0.305 0.434 0.571 0.286 CB 1.219 8 residues pruned to eliminate duplicates Z: 6 5.653 1.831 0.571 0.406 0.800 0.600 N 1.213 6 residues pruned to eliminate duplicates Z: 9 5.419 1.844 0.384 0.275 0.750 0.500 CB 1.291 20 residues pruned to eliminate duplicates Z: 9 3.535 1.819 0.399 0.268 0.625 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 18 5.070 1.740 0.221 0.308 0.706 0.294 CB 1.015 18 residues pruned to eliminate duplicates Z: 10 6.880 1.863 0.414 0.287 0.889 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 16 6.733 1.900 0.168 0.351 0.733 0.400 CB 1.255 16 residues pruned to eliminate duplicates Z: 14 6.211 1.834 0.531 0.313 0.769 0.308 CB 0.981 14 residues pruned to eliminate duplicates Z: 12 7.152 1.868 0.397 0.376 0.818 0.455 CB 1.153 12 residues pruned to eliminate duplicates Z: 20 7.863 1.777 0.131 0.259 0.842 0.368 CB 1.404 20 residues pruned to eliminate duplicates Z: 17 10.224 1.824 0.433 0.344 0.875 0.250 CB 1.324 16 residues pruned to eliminate duplicates Z: 8 4.699 1.553 0.726 0.341 0.714 0.286 N 1.102 8 residues pruned to eliminate duplicates Z: 11 9.094 1.874 0.636 0.443 0.700 0.400 N 1.421 11 residues pruned to eliminate duplicates Z: 23 8.552 1.824 0.367 0.295 0.773 0.318 CB 1.191 19 residues pruned to eliminate duplicates Z: 7 12.879 1.977 0.482 0.769 1.000 0.833 CB 1.413 6 residues pruned to eliminate duplicates Z: 10 8.532 1.864 0.219 0.759 1.000 0.778 CB 0.994 10 residues pruned to eliminate duplicates Z: 13 10.456 1.792 0.590 0.517 0.833 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 11.360 1.895 0.416 0.609 1.000 0.667 CB 1.272 10 residues pruned to eliminate duplicates Z: 15 8.257 1.758 0.415 0.342 0.786 0.286 CB 1.341 15 residues pruned to eliminate duplicates Z: 10 7.853 1.928 0.392 0.385 0.778 0.444 N 1.417 10 residues pruned to eliminate duplicates Z: 14 8.208 1.687 0.401 0.367 0.846 0.462 CB 1.312 14 residues pruned to eliminate duplicates Z: 9 5.829 1.835 0.539 0.309 0.750 0.375 CB 1.202 8 residues pruned to eliminate duplicates Z: 11 11.000 1.739 0.656 0.731 0.900 0.500 CB 1.091 Z: 7 10.996 1.764 0.809 0.655 0.833 0.833 CB 1.461 7 residues pruned to eliminate duplicates Z: 9 9.681 2.003 0.188 0.556 0.875 0.625 CB 1.557 9 residues pruned to eliminate duplicates Z: 10 8.335 1.881 0.432 0.532 0.889 0.556 CB 1.124 10 residues pruned to eliminate duplicates Z: 9 11.916 1.858 0.695 0.613 0.875 0.500 N 1.374 19 residues pruned to eliminate duplicates Z: 11 13.567 1.749 0.890 0.749 1.000 0.300 CB 1.039 9 residues pruned to eliminate duplicates Z: 9 14.450 1.904 0.817 0.774 1.000 0.750 CB 1.159 9 residues pruned to eliminate duplicates Z: 10 10.666 1.771 0.740 0.746 0.889 0.556 N 1.042 10 residues pruned to eliminate duplicates Z: 11 5.882 1.937 0.283 0.228 0.900 0.400 CB 1.143 Z: 10 9.302 1.956 0.480 0.671 1.000 0.667 CB 0.915 26 residues pruned to eliminate duplicates Z: 10 11.964 1.742 0.580 0.557 1.000 0.444 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 7.249 1.963 0.321 0.828 0.857 0.714 CB 0.928 8 residues pruned to eliminate duplicates Z: 10 11.427 1.952 0.513 0.581 0.889 0.778 CB 1.342 11 residues pruned to eliminate duplicates Z: 7 7.641 1.899 0.295 0.797 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 12 7.718 1.782 0.545 0.621 0.818 0.545 CB 0.922 13 residues pruned to eliminate duplicates Z: 7 7.303 1.601 0.254 0.569 1.000 0.333 CB 1.388 Z: 8 7.308 1.684 0.326 0.558 1.000 0.429 N 1.169 7 residues pruned to eliminate duplicates Z: 7 5.342 1.746 0.036 0.570 0.833 0.333 O 1.352 7 residues pruned to eliminate duplicates Z: 8 6.390 1.823 0.297 0.450 0.857 0.571 N 1.255 16 residues pruned to eliminate duplicates Z: 6 5.872 1.724 0.401 0.546 1.000 0.400 N 1.039 6 residues pruned to eliminate duplicates 225 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 14 E: 7 F: 10 G: 6 H: 12 I: 6 J: 9 K: 8 L: 8 M: 10 N: 13 O: 13 P: 6 Q: 22 R: 25 S: 14 T: 11 U: 12 CC for partial structure against native data = 13.94 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.435, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2512 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.986 1.776 0.984 0.725 0.800 0.800 CB 1.035 B: 6 13.694 2.024 0.842 0.652 1.000 0.600 N 1.426 C: 9 16.679 1.839 0.871 0.805 1.000 0.625 CB 1.313 8 residues pruned to eliminate duplicates D: 9 14.691 2.127 0.247 0.809 1.000 0.750 CB 1.496 E: 7 9.102 1.868 0.304 0.854 1.000 0.833 CB 1.126 F: 7 8.226 1.640 0.894 0.645 0.833 0.833 CB 1.133 G: 11 10.929 2.022 0.178 0.821 1.000 0.900 CB 1.099 H: 6 10.321 1.758 0.806 0.794 0.800 0.800 N 1.404 I: 6 4.291 1.761 1.070 0.790 0.600 0.600 CB 0.680 6 residues pruned to eliminate duplicates J: 6 4.184 1.930 0.009 0.432 1.000 0.600 CB 1.032 K: 10 7.403 1.823 0.174 0.748 0.889 0.556 CB 1.039 L: 6 3.825 1.456 0.405 0.622 0.800 0.400 CB 0.932 M: 7 3.903 1.929 0.531 0.273 0.500 0.333 CB 1.396 N: 6 5.463 1.778 0.369 0.394 1.000 0.800 CB 1.124 O: 9 4.937 1.833 0.010 0.403 0.750 0.625 N 1.392 P: 8 11.443 1.942 0.753 0.758 1.000 0.571 CB 1.009 8 residues pruned to eliminate duplicates Q: 6 2.965 1.472 0.202 0.656 0.800 0.800 CB 0.811 R: 7 3.479 1.663 0.481 0.354 0.667 0.333 CB 1.014 S: 8 4.136 1.403 0.598 0.333 0.857 0.429 CB 0.977 T: 7 4.475 1.822 0.257 0.412 0.667 0.667 N 1.312 U: 10 11.382 2.046 0.269 0.875 1.000 0.889 CB 1.063 9 residues pruned to eliminate duplicates V: 10 11.976 1.622 0.636 0.878 1.000 0.667 O 1.091 W: 6 2.930 1.384 0.436 0.441 0.800 0.600 C 0.876 X: 8 3.212 1.782 0.313 0.245 0.857 0.714 CB 0.812 Y: 8 6.615 1.841 0.006 0.834 1.000 0.571 CB 1.012 Z: 6 3.445 1.774 0.336 0.458 0.600 0.600 CB 1.131 Z: 7 4.644 1.672 0.470 0.616 0.667 0.333 CB 1.036 Z: 7 4.088 1.697 0.115 0.671 0.833 0.833 CB 0.904 7 residues pruned to eliminate duplicates Z: 7 6.542 1.839 0.374 0.866 1.000 1.000 CB 0.774 Z: 7 6.571 1.903 0.456 0.533 1.000 0.833 CB 0.937 Z: 19 8.587 1.801 0.170 0.360 0.778 0.556 CB 1.437 Z: 8 4.548 1.849 0.071 0.746 1.000 0.429 O 0.697 8 residues pruned to eliminate duplicates Z: 7 5.410 1.442 0.393 0.677 1.000 0.667 CB 0.934 Z: 7 2.926 1.553 1.241 0.674 0.667 0.500 CB 0.439 7 residues pruned to eliminate duplicates Z: 7 3.706 1.538 0.290 0.533 0.667 0.500 CB 1.108 Z: 6 7.515 1.324 1.006 0.747 1.000 0.600 O 1.014 Z: 9 3.091 1.734 0.053 0.496 0.750 0.500 CB 0.802 9 residues pruned to eliminate duplicates Z: 6 3.707 1.959 -0.371 0.451 1.000 0.600 N 1.414 Z: 7 6.199 1.799 0.412 0.456 1.000 0.667 CB 1.042 Z: 16 7.725 1.696 0.339 0.487 0.667 0.667 CB 1.335 Z: 7 6.102 1.493 0.374 0.863 0.833 0.833 CB 1.070 Z: 6 3.775 1.372 0.462 0.468 0.800 0.600 C 1.086 Z: 8 4.590 1.678 -0.150 0.809 0.857 0.571 CB 1.083 Z: 7 4.619 1.766 0.453 0.473 1.000 0.667 CB 0.755 7 residues pruned to eliminate duplicates Z: 13 15.004 1.757 0.404 0.863 1.000 0.750 N 1.288 8 residues pruned to eliminate duplicates Z: 9 3.752 1.626 0.185 0.361 0.625 0.375 O 1.280 Z: 8 7.433 1.625 0.642 0.404 1.000 0.429 N 1.164 Z: 6 3.359 1.642 0.240 0.765 0.800 0.600 CB 0.729 Z: 6 11.677 2.084 0.206 0.839 1.000 1.000 CB 1.551 Z: 6 5.375 1.708 -0.187 0.784 1.000 1.000 N 1.349 Z: 8 2.485 1.667 0.112 0.299 0.571 0.286 CB 1.110 Z: 6 6.452 1.766 0.938 0.474 0.600 0.600 CB 1.442 Z: 7 3.516 1.698 0.193 0.378 0.667 0.333 O 1.211 Z: 9 3.627 1.497 0.048 0.637 1.000 0.250 CB 0.719 6 residues pruned to eliminate duplicates Z: 11 5.860 1.667 0.454 0.400 0.700 0.300 CB 1.213 5 residues pruned to eliminate duplicates Z: 14 7.424 1.440 0.464 0.405 0.923 0.692 CB 1.170 Z: 10 6.207 1.785 0.258 0.437 0.889 0.556 CB 1.107 7 residues pruned to eliminate duplicates Z: 7 4.871 1.802 0.182 0.407 0.833 0.667 CB 1.235 Z: 13 11.552 1.798 0.693 0.777 0.833 0.583 CB 1.029 13 residues pruned to eliminate duplicates Z: 7 6.949 1.689 0.522 0.428 0.833 0.500 CB 1.427 Z: 7 4.026 1.883 0.530 0.233 0.667 0.333 N 1.168 Z: 7 8.395 1.839 0.375 0.872 1.000 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 7 2.842 1.702 -0.186 0.417 0.667 0.500 CB 1.370 Z: 6 6.248 1.941 0.361 0.385 0.800 0.600 N 1.493 Z: 20 7.221 1.772 0.394 0.264 0.684 0.368 CB 1.283 20 residues pruned to eliminate duplicates Z: 6 7.201 1.831 0.244 0.823 1.000 0.600 CB 1.069 Z: 6 3.644 1.457 0.374 0.625 1.000 0.600 O 0.723 Z: 6 3.754 1.621 0.263 0.381 0.800 0.600 CB 1.163 Z: 7 2.764 1.688 -0.186 0.447 0.667 0.500 CB 1.302 Z: 8 4.559 1.792 0.404 0.338 0.857 0.143 CB 0.953 8 residues pruned to eliminate duplicates Z: 7 8.674 1.904 0.220 0.720 1.000 0.833 CB 1.250 Z: 11 5.226 1.672 0.178 0.289 0.700 0.500 CB 1.520 6 residues pruned to eliminate duplicates Z: 7 2.705 1.546 -0.024 0.413 1.000 0.500 CB 0.802 Z: 10 5.209 1.654 0.600 0.357 0.778 0.333 CB 0.984 6 1.843 1.479 0.205 0.299 0.600 0.400 N 0.966 ? Z: 12 6.461 1.650 0.788 0.271 0.727 0.455 CB 1.177 Z: 7 2.619 1.820 0.330 0.317 0.500 0.333 CB 1.082 Z: 13 7.768 1.750 0.231 0.451 0.833 0.500 CB 1.313 21 residues pruned to eliminate duplicates Z: 6 2.618 1.506 0.183 0.299 0.800 0.400 N 1.027 Z: 8 10.429 1.727 1.425 0.830 0.714 0.429 CB 0.991 Z: 8 2.858 1.750 -0.078 0.247 0.857 0.286 CB 1.046 8 residues pruned to eliminate duplicates 6 1.687 1.210 0.034 0.474 0.800 0.600 N 0.774 ? Z: 8 11.903 1.624 0.933 0.729 0.857 0.857 O 1.360 Z: 10 3.808 1.607 0.224 0.355 0.667 0.333 O 1.133 Z: 6 3.176 1.410 0.261 0.301 0.800 0.600 CB 1.246 Z: 7 4.325 1.813 0.123 0.752 0.667 0.667 CB 1.039 Z: 6 6.169 1.702 0.441 0.464 0.800 0.600 O 1.458 Z: 7 2.973 1.801 0.241 0.249 0.667 0.333 CB 1.088 Z: 9 4.702 1.772 0.505 0.396 0.625 0.375 CB 1.113 Z: 6 3.522 1.362 0.403 0.419 1.000 0.600 CB 0.897 Z: 6 2.632 1.281 0.771 0.492 0.600 0.600 CB 0.872 6 1.720 1.062 0.194 0.408 0.800 0.800 N 0.836 ? Z: 6 6.119 1.966 0.392 0.555 0.600 0.600 N 1.580 Z: 8 8.576 1.874 0.240 0.825 1.000 0.714 CB 1.053 Z: 6 3.384 1.741 0.426 0.485 0.800 0.200 CB 0.773 Z: 7 2.471 1.462 0.016 0.407 1.000 0.667 CB 0.749 Z: 7 3.912 1.873 -0.035 0.374 0.833 0.167 CB 1.212 13 residues pruned to eliminate duplicates 6 1.536 1.456 -0.081 0.305 0.600 0.200 CB 1.063 ? Z: 8 5.099 1.448 0.435 0.535 0.857 0.571 CB 1.045 Z: 9 3.448 1.628 0.571 0.368 0.625 0.625 CB 0.879 9 residues pruned to eliminate duplicates Z: 8 2.865 1.542 0.186 0.249 0.714 0.714 CB 1.106 Z: 9 6.131 1.732 0.337 0.594 0.750 0.375 O 1.141 Z: 6 5.934 1.862 0.137 0.591 1.000 0.400 CB 1.149 Z: 6 3.569 1.534 0.524 0.532 1.000 0.600 N 0.662 6 residues pruned to eliminate duplicates Z: 8 9.147 1.995 0.322 0.753 1.000 0.429 CB 1.046 8 residues pruned to eliminate duplicates Z: 7 3.209 1.428 0.459 0.335 0.667 0.333 N 1.129 Z: 6 2.455 1.269 0.309 0.325 0.800 0.400 O 1.001 Z: 11 4.334 1.542 0.137 0.297 0.800 0.600 O 1.226 Z: 9 2.656 1.473 0.545 0.279 0.500 0.375 N 1.059 Z: 6 2.183 1.229 -0.055 0.730 1.000 0.600 O 0.684 Z: 6 3.970 1.925 -0.051 0.431 0.800 0.800 N 1.304 8 1.377 1.787 0.288 0.075 1.000 0.429 CB 0.393 ? Z: 9 2.149 1.366 0.359 0.279 0.750 0.750 CB 0.700 Z: 10 5.834 1.725 0.184 0.446 0.889 0.333 CB 1.133 10 residues pruned to eliminate duplicates Z: 12 6.527 1.570 0.677 0.762 0.818 0.636 CB 0.724 10 residues pruned to eliminate duplicates Z: 7 3.855 1.328 1.141 0.282 0.667 0.500 CB 1.062 Z: 6 5.998 1.843 0.582 0.433 0.800 0.600 CB 1.232 10 residues pruned to eliminate duplicates Z: 7 4.551 1.472 0.285 0.450 0.833 0.667 CB 1.240 6 1.431 1.292 0.305 0.289 0.600 0.200 CB 0.802 ? Z: 7 9.980 1.747 1.138 0.603 0.833 0.667 O 1.187 Z: 6 10.862 1.796 0.646 0.841 1.000 0.800 O 1.225 6 residues pruned to eliminate duplicates Z: 16 17.761 1.856 0.516 0.813 1.000 0.667 CB 1.242 19 residues pruned to eliminate duplicates Z: 6 3.605 1.195 0.181 0.701 1.000 0.600 N 0.951 6 1.466 1.427 0.339 0.396 0.800 0.400 CB 0.479 ? Z: 8 3.732 1.373 0.571 0.209 0.857 0.286 CB 1.076 Z: 9 3.265 1.618 0.539 0.184 0.625 0.250 N 1.085 Z: 7 4.966 1.757 0.640 0.406 0.667 0.667 CB 1.165 Z: 12 3.729 1.565 0.324 0.292 0.818 0.455 CB 0.838 Z: 7 2.780 1.342 0.131 0.426 0.833 0.500 CB 0.970 Z: 10 7.160 1.628 0.754 0.426 0.667 0.556 O 1.353 Z: 8 2.321 1.510 0.602 0.212 0.571 0.429 CB 0.891 Z: 8 2.059 1.552 0.496 0.436 0.571 0.429 CB 0.627 6 0.932 1.182 0.556 0.325 0.600 0.600 CB 0.458 ? Z: 6 2.702 1.605 0.554 0.152 0.600 0.400 CB 1.238 Z: 9 6.402 1.727 0.176 0.484 0.875 0.500 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 2.360 1.361 0.710 0.437 0.600 0.200 CB 0.807 Z: 8 2.570 1.325 0.659 0.341 0.571 0.571 N 0.920 Z: 7 2.896 1.618 0.819 0.126 0.500 0.333 O 1.283 Z: 9 4.974 1.405 0.383 0.746 0.750 0.750 CB 0.969 Z: 10 4.085 1.507 0.936 0.337 0.667 0.222 N 0.836 Z: 11 5.897 1.515 1.018 0.322 0.600 0.400 N 1.237 Z: 7 4.319 1.787 0.432 0.200 0.833 0.500 CB 1.180 9 1.910 1.677 0.127 0.256 0.625 0.375 CB 0.756 ? Z: 12 4.587 1.554 0.557 0.230 0.636 0.273 N 1.231 Z: 6 2.709 1.402 0.353 0.400 0.800 0.800 N 0.887 Z: 12 2.297 1.496 0.472 0.172 0.545 0.273 O 0.857 Z: 10 5.089 1.661 0.275 0.372 0.778 0.556 CB 1.181 9 residues pruned to eliminate duplicates Z: 9 2.538 1.595 0.445 0.228 0.500 0.375 CB 1.069 Z: 9 3.162 1.596 0.079 0.280 0.750 0.250 CB 1.109 Z: 6 3.654 1.542 0.284 0.305 0.800 0.600 O 1.281 Z: 6 3.886 1.476 0.586 0.244 1.000 0.600 O 0.999 6 residues pruned to eliminate duplicates Z: 6 5.043 1.401 0.682 0.673 1.000 0.800 CB 0.816 Z: 12 4.588 1.861 -0.016 0.286 0.727 0.545 N 1.322 12 residues pruned to eliminate duplicates Z: 8 5.035 1.582 0.398 0.725 0.714 0.714 N 0.983 Z: 11 2.592 1.422 0.207 0.285 0.600 0.300 N 1.014 Z: 7 3.078 1.669 0.165 0.393 0.667 0.500 CB 1.086 Z: 9 2.995 1.189 0.553 0.193 0.875 0.500 CB 0.945 Z: 7 4.032 1.513 0.221 0.661 1.000 0.333 N 0.767 Z: 8 6.584 1.883 0.326 0.452 0.714 0.571 CB 1.466 8 residues pruned to eliminate duplicates Z: 6 3.186 1.883 -0.049 0.373 0.600 0.600 CB 1.519 5 residues pruned to eliminate duplicates Z: 10 3.114 1.488 0.450 0.166 0.667 0.444 CB 1.084 Z: 6 2.392 1.324 0.212 0.391 0.800 0.400 N 0.934 Using tripeptides from previous cycle as seeds Z: 6 3.768 1.656 0.451 0.529 0.600 0.400 N 1.136 Z: 6 5.230 1.533 0.735 0.371 1.000 0.800 CB 1.010 Z: 9 6.423 1.656 0.340 0.537 0.875 0.875 CB 1.128 12 residues pruned to eliminate duplicates Z: 6 4.220 1.554 0.455 0.232 0.800 0.400 N 1.425 6 residues pruned to eliminate duplicates Z: 7 3.221 1.824 0.065 0.431 0.667 0.333 O 1.091 7 residues pruned to eliminate duplicates Z: 6 6.363 1.883 0.326 0.404 0.800 0.400 N 1.575 6 residues pruned to eliminate duplicates Z: 9 3.782 1.477 0.267 0.544 1.000 0.375 CB 0.684 Z: 7 4.990 1.337 0.570 0.462 1.000 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 9 5.326 1.877 0.232 0.278 0.875 0.375 CB 1.196 8 residues pruned to eliminate duplicates Z: 7 5.422 1.536 0.635 0.443 0.833 0.167 N 1.122 7 residues pruned to eliminate duplicates Z: 9 4.443 1.777 0.427 0.434 0.625 0.375 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 7.045 1.892 0.368 0.624 1.000 1.000 CB 0.989 Z: 7 6.217 1.568 0.798 0.640 0.833 0.500 CB 0.948 Z: 6 9.012 1.712 0.615 0.698 1.000 0.800 CB 1.217 6 residues pruned to eliminate duplicates Z: 6 4.009 1.782 0.322 0.554 0.800 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 12 7.872 1.828 0.224 0.496 0.727 0.636 CB 1.464 Z: 8 16.759 1.979 0.615 0.870 1.000 0.714 CB 1.447 10 residues pruned to eliminate duplicates Z: 8 8.346 1.773 0.285 0.797 0.857 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 10 11.682 1.941 0.241 0.671 1.000 0.778 CB 1.380 11 residues pruned to eliminate duplicates Z: 7 10.590 1.982 0.331 0.809 0.833 0.500 CB 1.501 7 residues pruned to eliminate duplicates Z: 7 10.674 1.745 0.521 0.647 1.000 0.500 CB 1.432 7 residues pruned to eliminate duplicates Z: 8 2.914 1.501 0.097 0.476 1.000 0.714 CB 0.685 Z: 11 7.633 1.802 0.301 0.524 0.900 0.800 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 8.136 1.798 0.284 0.653 1.000 0.714 CB 1.155 Z: 7 8.370 1.730 0.643 0.848 1.000 0.667 CB 0.892 6 residues pruned to eliminate duplicates Z: 9 8.387 1.583 0.524 0.830 1.000 0.625 CB 0.924 8 residues pruned to eliminate duplicates Z: 8 5.657 1.630 0.208 0.825 0.857 0.857 CB 0.956 8 residues pruned to eliminate duplicates Z: 13 4.053 1.792 0.687 0.203 0.500 0.167 N 1.101 8 residues pruned to eliminate duplicates Z: 7 5.030 1.859 0.183 0.735 0.667 0.000 CB 1.134 8 residues pruned to eliminate duplicates Z: 9 16.144 1.900 0.991 0.753 0.875 0.625 CB 1.377 13 residues pruned to eliminate duplicates Z: 9 11.851 1.727 0.792 0.833 0.875 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 8 9.736 1.968 0.854 0.669 0.571 0.571 N 1.510 8 residues pruned to eliminate duplicates Z: 8 11.764 1.990 0.749 0.627 0.714 0.571 N 1.586 15 residues pruned to eliminate duplicates Z: 8 16.783 1.898 1.153 0.749 0.857 0.714 CB 1.450 8 residues pruned to eliminate duplicates Z: 9 17.155 1.923 0.712 0.818 1.000 0.750 O 1.397 8 residues pruned to eliminate duplicates Z: 8 11.169 2.038 0.442 0.681 0.857 0.429 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 8.731 2.084 0.642 0.354 0.833 0.333 CB 1.465 7 residues pruned to eliminate duplicates Z: 6 12.950 2.081 0.604 0.673 1.000 0.400 CB 1.479 Z: 7 14.308 2.211 0.653 0.817 1.000 0.833 CB 1.213 8 residues pruned to eliminate duplicates Z: 7 11.706 1.779 0.444 0.740 1.000 0.833 N 1.500 Z: 7 13.968 1.923 0.625 0.655 1.000 0.500 N 1.580 7 residues pruned to eliminate duplicates Z: 8 9.214 1.805 0.527 0.750 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 6.632 1.691 0.461 0.466 0.857 0.571 O 1.226 8 residues pruned to eliminate duplicates Z: 8 9.848 1.883 0.321 0.745 1.000 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 6 5.849 1.782 0.367 0.422 0.800 0.600 CB 1.455 Z: 10 4.995 1.779 0.295 0.250 0.667 0.333 N 1.446 22 residues pruned to eliminate duplicates Z: 8 5.747 1.782 0.425 0.411 0.714 0.571 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 5.065 1.670 0.615 0.405 0.667 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 3.879 1.847 0.248 0.267 0.500 0.250 N 1.553 9 residues pruned to eliminate duplicates Z: 9 5.934 1.782 0.281 0.292 0.750 0.375 O 1.549 Z: 11 6.366 1.748 0.246 0.296 0.800 0.400 N 1.452 10 residues pruned to eliminate duplicates Z: 6 4.894 1.774 0.025 0.558 0.800 0.200 N 1.422 6 residues pruned to eliminate duplicates Z: 8 2.530 1.347 0.738 0.186 0.571 0.286 N 1.043 Z: 11 6.417 1.685 0.600 0.674 0.700 0.400 CB 0.917 11 residues pruned to eliminate duplicates Z: 11 5.002 1.809 0.387 0.384 0.700 0.400 CB 1.019 Z: 9 11.472 1.895 0.519 0.804 0.875 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 11 7.759 1.942 0.673 0.500 0.700 0.400 CB 1.079 6 residues pruned to eliminate duplicates Z: 13 10.646 1.730 0.453 0.789 1.000 0.500 CB 0.948 23 residues pruned to eliminate duplicates Z: 15 12.375 1.667 0.509 0.811 0.929 0.786 CB 1.080 35 residues pruned to eliminate duplicates Z: 14 9.210 1.629 0.453 0.825 0.846 0.769 CB 0.963 14 residues pruned to eliminate duplicates Z: 14 10.493 1.882 0.653 0.587 0.769 0.692 CB 1.119 14 residues pruned to eliminate duplicates Z: 18 6.578 1.642 0.268 0.484 0.765 0.471 CB 1.019 18 residues pruned to eliminate duplicates Z: 15 7.180 1.736 0.330 0.628 0.714 0.357 CB 1.032 15 residues pruned to eliminate duplicates Z: 11 10.920 1.773 0.695 0.494 0.900 0.600 N 1.285 10 residues pruned to eliminate duplicates Z: 9 22.540 2.027 0.891 0.884 1.000 0.750 CB 1.503 Z: 8 13.624 1.944 0.809 0.702 0.857 0.571 N 1.421 8 residues pruned to eliminate duplicates Z: 10 14.016 2.021 0.674 0.612 0.889 0.444 N 1.397 24 residues pruned to eliminate duplicates Z: 9 19.742 2.043 1.032 0.818 0.875 0.625 CB 1.458 Z: 14 12.536 1.793 0.558 0.497 0.846 0.538 CB 1.475 14 residues pruned to eliminate duplicates Z: 13 16.961 1.936 0.669 0.600 0.917 0.583 CB 1.503 9 residues pruned to eliminate duplicates Z: 10 14.590 1.895 0.736 0.817 0.889 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 14 7.557 1.734 0.425 0.436 0.769 0.231 CB 1.178 13 residues pruned to eliminate duplicates Z: 12 6.851 1.794 0.699 0.497 0.727 0.364 CB 0.935 12 residues pruned to eliminate duplicates Z: 9 7.831 1.989 0.513 0.445 0.875 0.625 CB 1.113 11 residues pruned to eliminate duplicates Z: 7 7.172 1.636 0.130 0.798 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 6 9.375 1.894 0.232 0.803 1.000 0.800 CB 1.379 6 residues pruned to eliminate duplicates Z: 7 5.938 1.820 0.426 0.517 0.833 0.500 CB 1.102 7 residues pruned to eliminate duplicates Z: 6 9.449 1.814 0.401 0.788 1.000 0.600 N 1.291 6 residues pruned to eliminate duplicates Z: 7 5.060 2.054 0.043 0.494 0.833 0.500 CB 1.164 Z: 9 5.877 2.031 0.058 0.380 0.875 0.250 CB 1.256 18 residues pruned to eliminate duplicates Z: 21 14.735 1.946 0.268 0.692 0.950 0.750 CB 1.179 21 residues pruned to eliminate duplicates Z: 10 4.936 1.891 0.104 0.234 0.889 0.111 CB 1.208 10 residues pruned to eliminate duplicates Z: 13 5.139 1.847 0.361 0.308 0.750 0.250 CB 0.974 Z: 9 4.802 1.692 0.216 0.418 0.750 0.250 CB 1.198 22 residues pruned to eliminate duplicates Z: 9 7.075 1.870 0.117 0.504 1.000 0.625 CB 1.193 Z: 17 13.559 1.903 0.492 0.569 0.812 0.438 CB 1.375 26 residues pruned to eliminate duplicates Z: 19 13.480 1.982 0.226 0.595 0.944 0.500 CB 1.265 19 residues pruned to eliminate duplicates Z: 11 18.700 2.080 0.353 0.766 1.000 0.500 N 1.660 11 residues pruned to eliminate duplicates Z: 18 18.766 1.985 0.305 0.677 1.000 0.412 CB 1.493 18 residues pruned to eliminate duplicates Z: 12 13.652 2.017 0.432 0.722 0.818 0.364 N 1.426 12 residues pruned to eliminate duplicates Z: 23 11.548 1.850 0.272 0.544 0.955 0.364 CB 1.049 23 residues pruned to eliminate duplicates Z: 12 16.862 2.030 0.404 0.769 0.909 0.455 CB 1.546 12 residues pruned to eliminate duplicates Z: 15 18.109 1.903 0.560 0.780 0.929 0.500 CB 1.372 15 residues pruned to eliminate duplicates Z: 17 19.117 1.816 0.663 0.809 1.000 0.562 CB 1.209 17 residues pruned to eliminate duplicates Z: 18 21.810 1.804 0.517 0.890 1.000 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 9 14.466 2.041 0.618 0.774 0.875 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 10 7.813 1.859 0.166 0.386 1.000 0.444 CB 1.357 31 residues pruned to eliminate duplicates Z: 8 4.127 1.437 0.010 0.551 0.857 0.286 CB 1.193 9 residues pruned to eliminate duplicates Z: 11 5.654 1.433 0.794 0.540 0.600 0.300 N 1.115 11 residues pruned to eliminate duplicates Z: 10 6.037 1.975 0.211 0.402 0.667 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 21 11.593 1.845 0.394 0.408 0.800 0.500 CB 1.388 25 residues pruned to eliminate duplicates Z: 8 4.437 1.856 0.644 0.535 0.714 0.429 CB 0.743 8 residues pruned to eliminate duplicates Z: 20 7.759 1.907 0.208 0.339 0.737 0.421 CB 1.251 18 residues pruned to eliminate duplicates Z: 10 5.832 1.778 0.295 0.418 0.889 0.333 CB 1.035 10 residues pruned to eliminate duplicates Z: 11 6.318 1.953 0.252 0.331 0.800 0.400 CB 1.229 11 residues pruned to eliminate duplicates Z: 18 10.044 1.920 0.274 0.359 0.824 0.353 CB 1.409 18 residues pruned to eliminate duplicates Z: 16 9.340 1.907 0.471 0.344 0.800 0.267 CB 1.273 16 residues pruned to eliminate duplicates Z: 20 7.537 1.914 0.162 0.317 0.684 0.316 CB 1.390 20 residues pruned to eliminate duplicates Z: 11 6.865 1.938 0.216 0.414 0.800 0.300 CB 1.260 11 residues pruned to eliminate duplicates Z: 9 6.238 1.926 0.361 0.458 0.750 0.375 CB 1.172 9 residues pruned to eliminate duplicates Z: 15 6.212 1.765 0.480 0.254 0.643 0.214 N 1.310 15 residues pruned to eliminate duplicates Z: 11 6.672 1.854 0.242 0.364 0.800 0.500 CB 1.326 11 residues pruned to eliminate duplicates Z: 11 8.799 1.935 0.601 0.424 0.700 0.400 N 1.389 13 residues pruned to eliminate duplicates 7 1.912 1.493 0.270 0.271 0.500 0.167 CB 1.067 ? Z: 7 2.083 1.353 0.457 0.189 0.667 0.333 O 0.939 Z: 10 5.844 1.783 0.539 0.360 0.778 0.222 CB 1.062 7 residues pruned to eliminate duplicates Z: 6 8.739 1.762 0.216 0.688 1.000 0.800 C 1.535 7 residues pruned to eliminate duplicates Z: 7 6.325 1.722 0.576 0.703 1.000 0.833 CB 0.791 6 residues pruned to eliminate duplicates Z: 8 5.822 1.819 0.209 0.651 0.857 0.714 CB 1.014 8 residues pruned to eliminate duplicates Z: 10 10.319 1.985 0.458 0.658 0.889 0.556 CB 1.155 7 residues pruned to eliminate duplicates Z: 8 8.449 1.840 0.286 0.780 1.000 0.714 CB 1.055 8 residues pruned to eliminate duplicates Z: 14 7.885 1.752 0.157 0.493 0.846 0.615 CB 1.283 14 residues pruned to eliminate duplicates Z: 15 10.832 1.792 0.461 0.486 1.000 0.500 CB 1.120 13 residues pruned to eliminate duplicates Z: 12 4.525 1.724 0.245 0.464 0.818 0.636 CB 0.806 12 residues pruned to eliminate duplicates Z: 7 4.128 1.701 0.944 0.099 0.833 0.500 CB 1.021 6 residues pruned to eliminate duplicates Z: 7 15.994 1.847 1.062 0.728 1.000 0.167 CB 1.396 Z: 6 12.038 1.918 0.618 0.635 1.000 0.600 N 1.529 6 residues pruned to eliminate duplicates Z: 14 9.174 1.802 0.515 0.284 0.846 0.385 CB 1.406 7 residues pruned to eliminate duplicates Z: 11 15.001 1.681 1.126 0.790 0.900 0.600 CB 1.143 14 residues pruned to eliminate duplicates Z: 10 12.911 1.842 0.745 0.676 0.889 0.556 N 1.281 10 residues pruned to eliminate duplicates Z: 7 5.408 1.653 0.517 0.609 1.000 0.500 CB 0.793 7 residues pruned to eliminate duplicates Z: 12 10.712 1.779 0.679 0.628 0.818 0.364 CB 1.172 12 residues pruned to eliminate duplicates Z: 10 17.208 1.885 0.864 0.743 1.000 0.778 N 1.313 10 residues pruned to eliminate duplicates Z: 11 8.584 1.839 0.172 0.720 1.000 0.700 CB 1.032 8 residues pruned to eliminate duplicates Z: 8 6.016 1.927 0.321 0.660 0.857 0.714 CB 0.898 8 residues pruned to eliminate duplicates Z: 7 4.247 1.977 0.639 0.319 0.500 0.333 CB 1.307 7 residues pruned to eliminate duplicates Z: 8 13.047 2.114 0.307 0.623 1.000 0.857 CB 1.590 7 residues pruned to eliminate duplicates Z: 7 11.637 1.932 0.713 0.797 0.833 0.833 CB 1.328 6 residues pruned to eliminate duplicates Z: 7 12.697 1.938 0.392 0.790 1.000 0.833 N 1.491 7 residues pruned to eliminate duplicates Z: 7 10.721 1.859 0.521 0.851 1.000 0.667 O 1.146 7 residues pruned to eliminate duplicates Z: 13 12.459 1.881 0.495 0.478 0.917 0.667 CB 1.428 12 residues pruned to eliminate duplicates Z: 9 10.255 1.859 0.852 0.512 0.875 0.375 CB 1.190 9 residues pruned to eliminate duplicates 233 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 15 D: 6 E: 9 F: 11 G: 7 H: 7 I: 9 J: 9 K: 8 L: 8 M: 7 N: 16 O: 9 P: 6 Q: 21 R: 20 S: 16 T: 11 U: 12 V: 11 CC for partial structure against native data = 13.76 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.448, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2573 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 631 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 13.339 1.898 0.597 0.776 1.000 0.667 CB 1.409 B: 7 15.100 2.165 0.523 0.776 1.000 0.667 CB 1.466 C: 9 8.464 1.825 0.184 0.893 1.000 0.875 CB 0.995 9 residues pruned to eliminate duplicates D: 6 10.250 2.255 0.039 0.790 1.000 0.800 CB 1.516 6 residues pruned to eliminate duplicates E: 6 10.217 2.037 0.725 0.764 0.800 0.800 CB 1.286 F: 6 5.675 1.696 0.588 0.495 1.000 0.600 CB 0.948 G: 10 7.926 1.659 0.497 0.713 0.889 0.667 CB 0.987 H: 8 5.872 1.913 0.346 0.369 0.857 0.571 CB 1.157 I: 8 7.915 2.059 0.187 0.796 1.000 0.857 CB 0.945 8 residues pruned to eliminate duplicates J: 9 7.170 1.788 0.163 0.867 1.000 0.875 CB 0.892 K: 8 9.708 1.843 0.234 0.844 0.857 0.714 O 1.401 L: 10 5.259 1.763 0.139 0.360 0.889 0.556 CB 1.141 8 residues pruned to eliminate duplicates M: 7 17.201 2.223 0.521 0.832 1.000 0.833 CB 1.559 7 residues pruned to eliminate duplicates N: 14 5.645 1.522 0.717 0.271 0.615 0.231 N 1.263 O: 6 7.026 2.210 0.093 0.565 0.800 0.600 CB 1.527 P: 10 12.010 1.653 0.582 0.824 0.889 0.667 N 1.301 Q: 6 5.146 2.112 0.184 0.422 0.600 0.600 O 1.663 R: 6 10.063 1.735 0.901 0.638 0.800 0.800 N 1.498 S: 6 6.602 1.537 0.414 0.857 1.000 1.000 CB 1.001 T: 6 2.201 1.714 0.110 0.296 0.600 0.600 CB 1.084 U: 8 5.112 1.925 0.144 0.325 1.000 0.571 CB 1.064 V: 12 5.267 1.742 0.439 0.415 0.727 0.364 CB 0.952 W: 6 16.949 1.984 0.896 0.857 1.000 0.800 N 1.485 X: 7 8.030 1.788 0.538 0.650 0.833 0.500 CB 1.244 6 residues pruned to eliminate duplicates Y: 6 6.032 2.126 0.086 0.459 0.800 0.800 CB 1.524 6 residues pruned to eliminate duplicates Z: 9 18.626 1.931 1.046 0.837 1.000 0.625 CB 1.247 Z: 11 4.539 1.687 0.457 0.335 0.700 0.400 CB 0.999 6 1.541 1.476 -0.229 0.294 0.800 0.400 CB 0.953 ? Z: 13 5.453 1.808 0.187 0.403 0.750 0.417 CB 1.083 Z: 8 2.822 1.807 -0.131 0.501 0.571 0.571 CB 1.187 Z: 6 3.363 1.794 0.460 0.280 0.600 0.400 N 1.228 Z: 7 8.858 1.694 0.263 0.820 1.000 0.833 CB 1.281 Z: 11 10.554 1.937 0.591 0.759 0.800 0.600 CB 1.075 11 residues pruned to eliminate duplicates Z: 15 4.615 1.695 0.152 0.297 0.643 0.357 CB 1.232 8 residues pruned to eliminate duplicates Z: 8 5.491 1.539 0.277 0.548 0.857 0.571 N 1.176 Z: 8 4.185 1.594 0.373 0.330 0.857 0.429 CB 1.016 Z: 6 2.484 1.523 0.328 0.409 0.600 0.400 O 1.007 Z: 10 3.375 1.657 0.169 0.166 0.667 0.333 N 1.307 6 residues pruned to eliminate duplicates 6 1.241 1.599 0.196 0.300 0.800 0.400 CB 0.453 ? Z: 7 12.966 2.077 0.600 0.825 0.833 0.667 CB 1.443 6 residues pruned to eliminate duplicates Z: 6 12.911 1.980 0.872 0.694 0.800 0.600 CB 1.631 6 residues pruned to eliminate duplicates Z: 6 4.399 1.933 -0.243 0.606 0.800 0.400 CB 1.518 15 residues pruned to eliminate duplicates Z: 7 14.562 1.856 0.661 0.884 1.000 1.000 CB 1.393 6 residues pruned to eliminate duplicates Z: 14 11.010 1.765 0.381 0.833 0.923 0.692 CB 1.019 Z: 10 4.771 1.733 0.327 0.479 0.778 0.444 CB 0.908 Z: 7 5.343 1.792 -0.005 0.812 1.000 0.833 CB 0.932 Z: 6 5.522 1.840 0.165 0.743 0.800 0.600 CB 1.159 6 residues pruned to eliminate duplicates Z: 6 6.219 1.770 1.003 0.548 0.600 0.600 CB 1.248 Z: 13 7.827 1.771 0.169 0.530 0.833 0.333 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 5.514 1.876 0.155 0.424 0.833 0.500 CB 1.349 8 residues pruned to eliminate duplicates Z: 7 4.202 1.917 0.261 0.771 0.833 0.833 CB 0.670 6 residues pruned to eliminate duplicates Z: 8 6.013 1.563 0.449 0.667 0.857 0.429 C 1.004 9 residues pruned to eliminate duplicates Z: 11 5.136 1.566 0.117 0.462 1.000 0.300 CB 0.965 Z: 12 3.612 1.473 0.438 0.243 0.636 0.273 CB 1.087 Z: 15 8.860 1.640 0.512 0.463 0.929 0.500 CB 1.068 Z: 7 2.789 1.767 0.285 0.284 0.500 0.333 CB 1.279 7 1.907 1.463 0.035 0.489 0.667 0.500 CB 0.780 ? Z: 10 6.099 1.767 0.593 0.457 0.667 0.333 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 4.320 1.914 0.015 0.383 0.800 0.400 CB 1.408 6 residues pruned to eliminate duplicates 6 1.826 1.754 0.051 0.300 0.800 0.800 CB 0.692 ? Z: 9 9.795 1.909 0.445 0.772 0.750 0.625 O 1.315 9 residues pruned to eliminate duplicates Z: 6 3.065 1.404 0.193 0.430 0.800 0.600 O 1.099 Z: 13 4.502 1.739 0.398 0.292 0.667 0.417 CB 1.012 10 residues pruned to eliminate duplicates Z: 14 6.135 1.728 0.177 0.498 0.769 0.462 CB 1.090 14 residues pruned to eliminate duplicates Z: 9 5.098 1.543 0.338 0.496 0.875 0.500 CB 1.002 Z: 11 4.474 1.529 0.059 0.327 1.000 0.500 CB 1.056 Z: 6 2.120 1.335 0.531 0.342 0.600 0.400 N 0.919 Z: 7 6.430 1.942 0.534 0.599 1.000 0.500 CB 0.802 Z: 17 7.446 1.530 0.561 0.783 0.938 0.750 CB 0.648 11 residues pruned to eliminate duplicates Z: 7 3.518 1.626 0.368 0.785 1.000 0.833 CB 0.503 7 residues pruned to eliminate duplicates Z: 8 6.657 1.842 0.186 0.485 0.857 0.714 N 1.364 Z: 8 9.886 1.703 0.266 0.868 1.000 1.000 CB 1.266 8 residues pruned to eliminate duplicates Z: 14 6.887 1.726 0.382 0.261 0.846 0.462 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 17.046 2.075 0.785 0.860 1.000 1.000 CB 1.513 7 residues pruned to eliminate duplicates Z: 10 4.260 1.447 0.494 0.170 0.889 0.444 CB 1.103 Z: 6 8.617 1.859 0.293 0.685 1.000 1.000 N 1.353 Z: 6 3.197 1.802 0.937 0.370 0.600 0.400 CB 0.784 Z: 9 3.685 1.584 0.350 0.362 0.625 0.375 CB 1.131 Z: 7 5.825 1.563 0.590 0.358 1.000 0.333 N 1.116 Z: 6 10.047 1.422 1.123 0.774 1.000 0.800 CA 1.168 Z: 7 6.288 1.932 0.154 0.782 0.833 0.833 CB 1.078 7 residues pruned to eliminate duplicates Z: 6 2.288 1.315 0.053 0.308 1.000 0.600 O 0.914 Z: 13 4.370 1.701 0.297 0.210 0.750 0.333 CB 1.074 13 residues pruned to eliminate duplicates Z: 7 2.650 1.776 0.539 0.316 0.500 0.500 CB 0.970 Z: 19 6.639 1.877 0.150 0.326 0.722 0.389 CB 1.215 19 residues pruned to eliminate duplicates Z: 6 8.185 1.804 0.105 0.704 1.000 0.600 O 1.525 6 residues pruned to eliminate duplicates Z: 10 11.759 1.867 0.634 0.786 0.889 0.556 CB 1.124 10 residues pruned to eliminate duplicates 6 1.991 1.657 0.098 0.445 0.800 0.400 CB 0.648 ? Z: 8 7.301 1.642 0.697 0.615 0.857 0.857 CB 1.037 12 residues pruned to eliminate duplicates Z: 11 6.514 1.838 0.075 0.508 0.700 0.500 CB 1.477 11 residues pruned to eliminate duplicates Z: 15 4.148 1.758 0.249 0.230 0.714 0.429 CB 0.968 20 residues pruned to eliminate duplicates Z: 6 3.862 1.554 0.181 0.650 0.800 0.800 CB 1.022 Z: 6 3.417 1.780 0.440 0.302 0.800 0.400 CB 0.929 Z: 16 4.949 1.627 0.315 0.225 0.800 0.333 CB 1.030 Z: 6 2.217 1.857 0.433 0.320 0.400 0.400 CB 1.136 Z: 6 3.865 1.274 0.551 0.388 1.000 0.600 N 0.985 Z: 6 2.072 1.695 -0.019 0.291 0.600 0.400 CB 1.174 Z: 7 5.459 1.959 0.301 0.766 0.667 0.667 O 1.036 9 residues pruned to eliminate duplicates Z: 8 4.953 1.226 1.010 0.384 0.857 0.429 CB 1.002 Z: 6 4.285 1.579 0.739 0.299 0.800 0.600 N 1.091 Z: 9 5.657 1.586 0.480 0.411 0.875 0.375 O 1.070 8 1.964 1.571 0.368 0.328 0.571 0.286 CB 0.730 ? Z: 7 3.763 1.490 0.322 0.623 1.000 0.833 CB 0.695 Z: 8 3.795 1.580 0.713 0.371 0.857 0.429 CB 0.710 Z: 6 3.923 1.651 0.062 0.812 1.000 0.800 CB 0.763 Z: 7 2.775 1.438 0.856 0.083 0.667 0.167 CB 1.092 Z: 8 4.781 1.652 0.488 0.309 0.857 0.429 CB 1.060 Z: 7 2.850 1.445 0.160 0.487 0.833 0.333 CB 0.843 Z: 12 5.113 1.753 0.471 0.456 0.636 0.455 CB 0.983 12 residues pruned to eliminate duplicates 6 1.838 1.444 0.588 0.349 0.600 0.600 CB 0.704 ? Z: 7 3.559 1.796 0.387 0.365 0.500 0.167 CB 1.347 6 1.229 1.200 0.507 0.364 0.800 0.600 CB 0.440 ? Z: 7 2.081 1.446 0.107 0.226 0.667 0.333 O 1.097 Z: 9 3.373 1.487 0.485 0.295 0.625 0.250 CB 1.088 Z: 7 4.494 1.428 0.159 0.626 1.000 0.667 CB 0.985 Z: 9 2.505 1.565 0.253 0.327 0.625 0.625 O 0.874 Z: 8 4.545 1.645 0.631 0.247 0.571 0.286 N 1.500 Z: 10 3.017 1.482 0.391 0.225 0.667 0.333 CB 1.009 Z: 10 7.863 1.831 0.176 0.507 0.889 0.444 CB 1.360 11 residues pruned to eliminate duplicates Z: 8 5.264 1.686 0.937 0.071 0.857 0.143 CB 1.244 Z: 7 6.435 1.570 0.417 0.496 1.000 0.500 O 1.186 Z: 7 6.951 1.295 1.041 0.755 0.833 0.667 CB 1.026 Z: 7 12.218 1.743 1.086 0.707 1.000 0.667 CB 1.136 Z: 6 3.796 1.632 0.226 0.481 0.800 0.800 CB 1.082 Z: 7 2.635 1.477 -0.030 0.337 1.000 0.667 O 0.898 6 1.879 1.614 0.471 0.326 0.400 0.400 CB 1.071 ? 6 0.915 1.345 -0.134 0.268 0.800 0.400 CB 0.571 ? 6 1.369 1.166 0.518 0.294 0.600 0.400 CB 0.726 ? Z: 11 4.922 1.923 -0.092 0.453 0.800 0.600 CB 1.168 Z: 7 3.496 1.267 0.984 0.254 0.833 0.500 N 0.905 6 1.071 1.655 0.430 0.295 0.800 0.400 CB 0.318 ? Z: 7 2.208 1.476 0.552 0.083 0.667 0.333 O 1.012 Z: 9 3.906 1.392 0.624 0.244 0.750 0.375 N 1.094 Z: 7 6.684 1.831 0.683 0.566 0.667 0.333 CB 1.245 Z: 7 2.003 1.182 0.764 0.113 0.667 0.333 O 0.960 Z: 7 3.820 1.800 0.334 0.507 0.500 0.167 CB 1.289 Z: 9 6.391 1.862 0.199 0.584 0.750 0.625 O 1.245 Z: 6 6.888 1.473 0.610 0.679 1.000 0.800 N 1.101 Z: 6 2.828 1.099 0.627 0.551 0.800 0.400 N 0.842 Z: 9 3.560 1.422 0.014 0.440 0.750 0.625 O 1.238 6 0.995 1.263 0.517 0.258 0.800 0.400 N 0.383 ? Z: 7 2.256 1.374 0.763 0.418 0.667 0.500 CB 0.622 Z: 6 9.737 1.679 0.886 0.600 0.800 0.400 N 1.563 Z: 8 3.640 1.619 0.378 0.209 0.714 0.571 N 1.219 5 residues pruned to eliminate duplicates Z: 6 6.904 1.404 0.717 0.749 0.800 0.800 N 1.281 Z: 8 3.857 1.612 0.316 0.249 0.857 0.571 CB 1.070 7 residues pruned to eliminate duplicates Z: 6 2.008 1.234 0.176 0.397 0.800 0.800 O 0.862 Z: 8 6.105 1.763 0.454 0.454 0.857 0.143 CB 1.101 Z: 8 2.952 1.485 0.447 0.227 0.571 0.143 N 1.250 6 1.348 1.356 0.448 0.157 0.600 0.400 CB 0.778 ? Z: 8 4.841 1.122 0.387 0.809 1.000 1.000 O 0.898 7 1.952 1.263 0.270 0.217 0.833 0.167 CB 0.831 ? Z: 9 3.231 1.436 0.476 0.245 0.750 0.250 O 0.964 Z: 8 3.647 1.320 0.669 0.484 0.714 0.714 N 0.890 8 residues pruned to eliminate duplicates Z: 7 3.617 1.811 0.643 0.209 0.667 0.333 CB 1.051 Z: 6 3.269 1.510 0.601 0.298 0.600 0.400 N 1.264 Z: 14 4.320 1.450 0.655 0.174 0.769 0.538 CB 0.963 10 residues pruned to eliminate duplicates Z: 7 4.715 1.750 0.060 0.518 1.000 0.833 CB 1.020 13 residues pruned to eliminate duplicates 6 1.851 1.311 -0.003 0.301 0.800 0.600 CB 0.988 ? Z: 7 7.554 1.481 0.648 0.633 1.000 0.833 N 1.115 Using tripeptides from previous cycle as seeds Z: 8 5.844 1.642 0.611 0.316 1.000 0.714 CB 1.023 11 residues pruned to eliminate duplicates Z: 6 4.007 1.374 0.798 0.225 0.800 0.600 CA 1.251 6 residues pruned to eliminate duplicates Z: 11 5.654 1.920 0.093 0.308 0.800 0.300 CB 1.318 11 residues pruned to eliminate duplicates Z: 12 6.203 1.856 0.180 0.389 0.727 0.273 CB 1.321 12 residues pruned to eliminate duplicates Z: 17 9.851 1.892 0.313 0.392 0.812 0.188 CB 1.368 16 residues pruned to eliminate duplicates Z: 7 5.229 1.396 0.736 0.505 0.833 0.500 N 1.052 Z: 6 6.357 1.559 0.641 0.829 1.000 0.800 CB 0.836 Z: 7 4.531 1.539 0.396 0.419 0.833 0.667 O 1.124 7 residues pruned to eliminate duplicates Z: 9 4.247 1.711 0.442 0.192 0.750 0.375 CB 1.173 Z: 6 4.079 1.709 0.147 0.275 0.800 0.400 CB 1.500 6 residues pruned to eliminate duplicates Z: 8 3.800 1.873 0.338 0.420 0.571 0.571 CB 1.090 7 residues pruned to eliminate duplicates Z: 7 2.410 1.234 0.582 0.406 0.833 0.833 O 0.668 Z: 6 3.935 1.723 0.003 0.397 0.800 0.600 CB 1.420 Z: 8 5.899 1.600 0.463 0.762 1.000 0.571 CB 0.755 Z: 7 4.331 1.381 0.527 0.754 0.833 0.833 CB 0.802 7 residues pruned to eliminate duplicates Z: 9 4.252 1.761 0.413 0.367 0.750 0.250 CB 0.929 5 residues pruned to eliminate duplicates Z: 8 6.230 1.732 -0.003 0.792 1.000 0.714 CB 1.055 8 residues pruned to eliminate duplicates Z: 8 6.985 2.005 0.417 0.319 0.714 0.571 CB 1.587 8 residues pruned to eliminate duplicates Z: 6 8.443 2.390 0.137 0.766 0.800 0.600 CB 1.372 8 residues pruned to eliminate duplicates Z: 7 4.861 2.161 -0.037 0.725 0.667 0.500 CB 1.167 7 residues pruned to eliminate duplicates Z: 11 7.181 1.938 0.083 0.458 0.900 0.700 CB 1.255 10 residues pruned to eliminate duplicates Z: 6 11.641 1.703 0.652 0.843 1.000 0.800 O 1.378 4 residues pruned to eliminate duplicates Z: 8 13.804 1.915 0.745 0.777 0.857 0.714 CB 1.427 8 residues pruned to eliminate duplicates Z: 9 7.193 1.611 0.223 0.738 0.875 0.500 CB 1.192 Z: 7 6.817 1.726 0.371 0.697 0.833 0.500 N 1.179 7 residues pruned to eliminate duplicates Z: 10 5.531 1.756 0.369 0.405 0.667 0.333 N 1.272 9 residues pruned to eliminate duplicates Z: 9 7.901 1.609 0.478 0.745 1.000 0.625 CB 0.944 10 residues pruned to eliminate duplicates Z: 7 5.083 1.749 0.190 0.691 0.833 0.333 CB 1.005 7 residues pruned to eliminate duplicates Z: 7 9.531 1.820 0.341 0.730 1.000 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 3.610 1.802 -0.001 0.635 1.000 0.800 CB 0.790 5 residues pruned to eliminate duplicates Z: 9 7.066 1.634 0.723 0.676 0.750 0.125 O 1.007 8 residues pruned to eliminate duplicates Z: 9 10.608 1.860 0.506 0.634 0.875 0.375 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 9.637 1.816 0.717 0.617 0.875 0.625 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 14.616 1.867 0.997 0.623 0.875 0.375 CB 1.411 9 residues pruned to eliminate duplicates Z: 7 21.906 2.218 0.675 0.823 1.000 0.667 O 1.820 9 residues pruned to eliminate duplicates Z: 8 12.582 1.768 0.968 0.817 0.857 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 9 17.624 1.997 0.735 0.775 1.000 0.500 CB 1.411 6 residues pruned to eliminate duplicates Z: 9 11.931 2.090 0.517 0.700 0.875 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 10 13.196 2.074 0.623 0.490 0.889 0.444 CB 1.485 10 residues pruned to eliminate duplicates Z: 8 18.542 2.281 0.765 0.582 1.000 0.571 CB 1.608 9 residues pruned to eliminate duplicates Z: 7 23.863 2.349 0.732 0.843 1.000 0.833 CB 1.783 7 residues pruned to eliminate duplicates Z: 9 15.875 1.892 0.389 0.804 1.000 0.750 CB 1.638 9 residues pruned to eliminate duplicates Z: 7 8.261 1.927 0.370 0.491 1.000 0.667 O 1.289 Z: 9 8.688 1.621 0.486 0.684 1.000 0.750 CB 1.076 9 residues pruned to eliminate duplicates Z: 8 11.375 1.834 0.666 0.646 1.000 0.571 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 5.101 1.561 0.445 0.567 0.833 0.333 O 1.038 7 residues pruned to eliminate duplicates Z: 8 6.277 1.817 0.421 0.556 0.714 0.143 CB 1.219 8 residues pruned to eliminate duplicates Z: 6 8.187 1.891 0.092 0.712 1.000 0.400 O 1.464 Z: 11 11.505 1.595 0.311 0.917 1.000 0.900 O 1.228 32 residues pruned to eliminate duplicates Z: 15 13.126 1.718 0.287 0.851 1.000 0.786 CB 1.174 11 residues pruned to eliminate duplicates Z: 14 15.094 1.750 0.571 0.845 0.923 0.769 CB 1.226 15 residues pruned to eliminate duplicates Z: 11 15.009 1.860 0.478 0.811 1.000 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 7.146 1.888 0.397 0.546 0.778 0.556 CB 1.110 10 residues pruned to eliminate duplicates Z: 13 8.861 1.838 0.619 0.650 0.750 0.500 CB 0.996 13 residues pruned to eliminate duplicates Z: 8 4.191 2.030 0.435 0.474 0.571 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 11 8.607 1.860 0.713 0.666 0.800 0.600 CB 0.916 11 residues pruned to eliminate duplicates Z: 16 7.897 1.774 0.355 0.667 0.667 0.467 CB 1.091 16 residues pruned to eliminate duplicates Z: 15 5.038 1.515 0.462 0.352 0.857 0.357 CB 0.832 11 residues pruned to eliminate duplicates Z: 15 13.780 1.646 0.358 0.929 1.000 0.929 CB 1.153 15 residues pruned to eliminate duplicates Z: 15 9.368 1.722 0.287 0.856 1.000 0.714 CB 0.833 15 residues pruned to eliminate duplicates Z: 17 13.597 1.694 0.700 0.686 0.875 0.625 CB 1.137 19 residues pruned to eliminate duplicates Z: 9 16.373 2.110 0.628 0.868 0.875 0.750 CB 1.408 9 residues pruned to eliminate duplicates Z: 9 9.504 1.813 0.692 0.640 0.750 0.250 CB 1.282 9 residues pruned to eliminate duplicates Z: 9 12.038 2.144 0.661 0.728 0.625 0.500 CB 1.557 9 residues pruned to eliminate duplicates Z: 9 12.411 2.066 0.608 0.726 0.625 0.500 CB 1.724 9 residues pruned to eliminate duplicates Z: 7 14.616 2.204 0.401 0.828 0.833 0.667 CB 1.746 7 residues pruned to eliminate duplicates Z: 16 10.741 1.798 0.312 0.570 0.867 0.600 CB 1.268 15 residues pruned to eliminate duplicates Z: 6 12.985 2.154 0.669 0.829 1.000 1.000 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 9.152 1.869 0.223 0.698 1.000 0.800 N 1.495 6 residues pruned to eliminate duplicates Z: 6 9.166 1.858 0.203 0.830 1.000 0.800 N 1.379 6 residues pruned to eliminate duplicates Z: 7 7.870 1.727 0.445 0.670 0.833 0.500 N 1.319 7 residues pruned to eliminate duplicates Z: 6 3.893 1.949 0.262 0.504 0.600 0.200 CB 1.175 4 residues pruned to eliminate duplicates Z: 16 10.651 1.840 0.309 0.661 0.867 0.467 CB 1.136 Z: 16 13.380 1.843 0.309 0.765 0.867 0.533 CB 1.307 31 residues pruned to eliminate duplicates Z: 17 20.825 1.734 0.495 0.869 1.000 0.562 CB 1.468 22 residues pruned to eliminate duplicates Z: 9 8.692 1.529 0.567 0.767 1.000 0.375 CB 1.012 9 residues pruned to eliminate duplicates Z: 11 7.923 1.755 0.418 0.568 0.800 0.400 CB 1.179 11 residues pruned to eliminate duplicates Z: 13 9.267 1.735 0.637 0.525 0.833 0.417 N 1.103 13 residues pruned to eliminate duplicates Z: 10 3.464 1.705 0.157 0.324 0.667 0.333 CB 1.065 10 residues pruned to eliminate duplicates Z: 9 2.079 1.558 0.405 0.591 0.625 0.250 N 0.492 9 residues pruned to eliminate duplicates Z: 15 15.441 1.809 0.506 0.734 0.857 0.571 N 1.432 15 residues pruned to eliminate duplicates Z: 15 13.741 1.808 0.482 0.722 0.786 0.429 CB 1.427 15 residues pruned to eliminate duplicates Z: 14 8.810 1.716 0.281 0.459 1.000 0.538 N 1.159 14 residues pruned to eliminate duplicates Z: 7 12.218 2.025 0.592 0.728 0.833 0.500 CB 1.511 7 residues pruned to eliminate duplicates Z: 17 15.242 1.772 0.597 0.677 0.938 0.312 CB 1.220 17 residues pruned to eliminate duplicates Z: 7 15.062 2.040 0.741 0.767 0.833 0.500 CB 1.640 7 residues pruned to eliminate duplicates Z: 15 9.166 1.726 0.402 0.581 0.714 0.286 N 1.311 15 residues pruned to eliminate duplicates Z: 10 6.764 1.682 0.529 0.733 0.778 0.667 CB 0.914 10 residues pruned to eliminate duplicates 6 1.591 1.747 -0.040 0.586 0.400 0.200 N 0.977 ? Z: 8 4.661 1.571 0.538 0.374 0.714 0.286 N 1.167 8 residues pruned to eliminate duplicates Z: 10 7.051 1.851 0.341 0.381 0.778 0.444 CB 1.381 14 residues pruned to eliminate duplicates Z: 8 11.589 1.918 0.407 0.714 1.000 0.571 N 1.337 8 residues pruned to eliminate duplicates Z: 11 5.385 1.856 -0.063 0.400 0.900 0.400 CB 1.209 11 residues pruned to eliminate duplicates Z: 10 5.654 1.864 -0.095 0.368 1.000 0.778 CB 1.287 10 residues pruned to eliminate duplicates Z: 15 6.415 1.745 0.261 0.263 0.786 0.429 N 1.299 15 residues pruned to eliminate duplicates Z: 19 9.526 1.725 0.336 0.394 0.778 0.444 CB 1.401 18 residues pruned to eliminate duplicates Z: 7 3.427 1.440 0.036 0.324 1.000 0.333 CB 1.138 Z: 7 3.673 1.441 0.573 0.373 0.667 0.167 C 1.137 7 residues pruned to eliminate duplicates Z: 9 6.573 1.803 0.269 0.358 0.875 0.500 CB 1.354 9 residues pruned to eliminate duplicates Z: 8 5.477 1.863 0.162 0.436 0.714 0.286 CB 1.430 8 residues pruned to eliminate duplicates Z: 8 9.201 1.968 0.422 0.403 0.857 0.286 CB 1.605 Z: 8 5.185 1.757 0.494 0.312 0.714 0.286 O 1.287 8 residues pruned to eliminate duplicates Z: 18 7.637 1.690 0.213 0.330 0.882 0.471 O 1.234 13 residues pruned to eliminate duplicates Z: 6 8.199 1.981 0.073 0.573 1.000 0.400 N 1.608 6 residues pruned to eliminate duplicates Z: 8 8.236 2.015 0.376 0.394 0.857 0.714 N 1.465 8 residues pruned to eliminate duplicates Z: 9 4.843 1.948 0.654 0.339 0.625 0.250 CB 1.013 9 residues pruned to eliminate duplicates Z: 12 6.528 1.854 0.257 0.365 0.818 0.455 CB 1.194 12 residues pruned to eliminate duplicates Z: 15 6.988 1.866 0.146 0.446 0.929 0.571 CB 0.994 15 residues pruned to eliminate duplicates Z: 15 7.618 1.866 0.041 0.452 0.857 0.429 CB 1.285 11 residues pruned to eliminate duplicates Z: 7 6.688 1.681 0.741 0.705 0.833 0.500 N 0.929 Z: 11 13.448 1.620 0.847 0.740 0.900 0.600 N 1.274 18 residues pruned to eliminate duplicates Z: 6 13.357 2.004 0.686 0.773 0.800 0.800 CB 1.736 10 residues pruned to eliminate duplicates Z: 11 12.879 1.602 0.996 0.805 0.900 0.700 CB 1.084 7 residues pruned to eliminate duplicates Z: 10 12.413 1.702 0.722 0.691 1.000 0.556 N 1.185 10 residues pruned to eliminate duplicates Z: 7 4.005 1.503 0.612 0.585 1.000 0.333 N 0.622 7 residues pruned to eliminate duplicates Z: 9 7.267 1.640 1.088 0.741 1.000 0.500 CB 0.605 9 residues pruned to eliminate duplicates Z: 6 2.693 1.253 0.488 0.594 1.000 0.200 CB 0.591 6 residues pruned to eliminate duplicates Z: 18 12.559 1.871 0.438 0.424 0.824 0.471 CB 1.488 15 residues pruned to eliminate duplicates Z: 7 6.747 1.675 0.487 0.379 1.000 0.500 CA 1.258 9 residues pruned to eliminate duplicates Z: 11 9.785 1.562 0.725 0.636 0.900 0.800 O 1.123 5 residues pruned to eliminate duplicates Z: 10 5.704 1.607 0.089 0.579 0.889 0.667 O 1.133 10 residues pruned to eliminate duplicates Z: 9 7.948 1.911 0.436 0.457 0.750 0.625 N 1.425 9 residues pruned to eliminate duplicates Z: 14 9.846 1.719 0.421 0.588 0.846 0.769 CB 1.215 13 residues pruned to eliminate duplicates Z: 8 10.462 1.697 0.884 0.651 1.000 0.571 O 1.074 9 residues pruned to eliminate duplicates Z: 9 11.072 1.656 0.822 0.705 1.000 0.750 CB 1.077 9 residues pruned to eliminate duplicates Z: 6 6.134 1.651 1.064 0.632 0.800 0.600 O 0.889 6 residues pruned to eliminate duplicates Z: 12 2.764 1.378 0.942 0.045 0.455 0.182 O 1.256 11 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 8 F: 8 G: 17 H: 7 I: 12 J: 9 K: 8 L: 8 M: 8 N: 16 O: 11 P: 6 Q: 17 R: 24 S: 16 T: 11 U: 14 CC for partial structure against native data = 12.83 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.429, Connect. = 0.563 for dens.mod. cycle 1 = 0.300, Contrast = 0.499, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2545 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 633 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.540 1.832 0.759 0.605 0.667 0.667 CB 1.125 B: 6 9.597 1.915 0.114 0.747 1.000 0.600 O 1.613 C: 6 2.577 1.573 0.770 0.292 0.600 0.600 CB 0.871 D: 7 12.390 2.194 0.319 0.789 1.000 1.000 CB 1.355 E: 9 11.196 1.994 0.541 0.665 0.875 0.750 CB 1.263 F: 9 5.660 2.015 0.369 0.390 0.750 0.625 CB 1.087 9 residues pruned to eliminate duplicates G: 10 6.774 1.663 0.763 0.242 0.889 0.444 CB 1.168 H: 12 4.700 1.673 0.220 0.334 0.909 0.545 CB 0.915 I: 6 6.654 1.923 0.247 0.837 1.000 0.600 CB 0.928 J: 8 5.547 1.696 0.581 0.381 0.857 0.429 CB 1.036 K: 9 9.139 1.852 0.587 0.588 1.000 0.375 CB 1.011 L: 10 15.532 2.024 0.848 0.757 0.889 0.667 CB 1.239 M: 9 5.596 1.578 0.612 0.364 0.750 0.125 N 1.199 N: 8 6.138 1.953 0.072 0.469 1.000 0.571 CB 1.143 12 residues pruned to eliminate duplicates O: 8 3.295 1.509 0.386 0.236 0.857 0.571 CB 0.944 P: 7 12.063 2.024 0.677 0.750 0.833 0.500 CB 1.393 6 residues pruned to eliminate duplicates Q: 8 6.533 1.912 0.461 0.411 0.857 0.571 CB 1.132 R: 8 6.121 1.712 0.871 0.368 0.571 0.286 CB 1.457 S: 7 20.261 2.233 0.987 0.706 0.833 0.500 CB 1.854 T: 6 3.285 1.809 -0.014 0.296 0.800 0.400 CB 1.293 U: 7 6.900 1.718 0.633 0.799 0.833 0.667 CB 0.928 V: 8 4.312 1.851 -0.171 0.398 0.857 0.714 O 1.380 5 residues pruned to eliminate duplicates W: 10 12.421 1.903 0.491 0.775 1.000 0.667 CB 1.144 10 residues pruned to eliminate duplicates X: 6 3.129 1.581 0.438 0.561 0.800 0.600 CB 0.725 Y: 6 7.673 1.516 0.542 0.783 1.000 0.800 O 1.144 Z: 6 2.170 1.716 0.049 0.293 0.600 0.400 CB 1.133 Z: 9 2.814 1.744 0.346 0.706 0.625 0.500 CB 0.562 Z: 8 4.226 1.891 0.006 0.807 1.000 0.714 CB 0.642 Z: 10 4.919 1.702 0.321 0.415 0.667 0.556 CB 1.196 Z: 7 5.770 1.916 0.308 0.777 1.000 0.667 CB 0.736 Z: 11 8.844 1.957 0.459 0.506 0.700 0.500 CB 1.391 Z: 7 2.595 1.763 0.112 0.431 0.667 0.500 CB 0.871 6 1.406 1.406 -0.077 0.293 0.800 0.600 O 0.764 ? Z: 7 6.336 1.923 -0.123 0.778 1.000 0.667 CB 1.200 6 1.344 1.455 -0.134 0.413 1.000 0.600 CB 0.522 ? Z: 11 9.569 1.916 0.072 0.814 0.900 0.500 CB 1.246 Z: 6 8.822 1.800 0.460 0.680 1.000 0.400 CB 1.271 Z: 7 2.378 1.577 0.271 0.287 0.500 0.333 CB 1.232 Z: 6 4.933 1.680 -0.076 0.834 1.000 0.600 O 1.065 Z: 8 3.664 1.857 -0.092 0.474 0.857 0.571 CB 0.983 8 residues pruned to eliminate duplicates Z: 9 5.092 1.650 0.223 0.334 0.875 0.375 O 1.222 Z: 15 7.966 1.790 0.135 0.371 0.857 0.429 CB 1.403 9 residues pruned to eliminate duplicates Z: 6 2.103 1.602 0.734 0.447 1.000 1.000 CB 0.358 Z: 10 7.066 1.796 0.695 0.329 0.778 0.444 CB 1.200 Z: 6 6.177 1.307 0.830 0.714 1.000 0.800 CB 0.951 Z: 6 8.411 1.872 0.051 0.835 1.000 0.800 O 1.432 Z: 7 7.902 1.995 0.154 0.391 1.000 0.500 CB 1.572 6 residues pruned to eliminate duplicates Z: 6 5.163 1.596 0.646 0.296 1.000 0.600 CB 1.104 Z: 6 4.079 1.696 0.863 0.290 0.800 0.600 CB 0.913 Z: 10 4.471 1.703 0.089 0.346 0.667 0.444 CB 1.424 Z: 9 15.108 1.723 0.746 0.859 1.000 0.625 CB 1.307 Z: 16 6.123 1.835 0.054 0.298 0.800 0.267 CB 1.279 18 residues pruned to eliminate duplicates Z: 7 6.255 1.822 0.058 0.544 1.000 0.833 O 1.269 7 residues pruned to eliminate duplicates Z: 9 11.510 1.910 0.330 0.492 1.000 0.625 CB 1.615 8 residues pruned to eliminate duplicates Z: 7 7.174 1.727 0.284 0.796 1.000 0.833 CB 1.019 6 residues pruned to eliminate duplicates Z: 9 13.424 1.825 0.420 0.872 1.000 0.875 CB 1.336 9 residues pruned to eliminate duplicates Z: 11 11.951 1.754 0.285 0.715 1.000 0.800 CB 1.380 6 residues pruned to eliminate duplicates Z: 12 3.620 1.696 0.239 0.203 0.636 0.455 CB 1.161 5 residues pruned to eliminate duplicates Z: 8 9.698 1.765 0.443 0.762 1.000 0.714 CB 1.140 Z: 6 7.196 1.869 0.516 0.546 0.800 0.400 CB 1.357 7 residues pruned to eliminate duplicates Z: 7 2.969 1.613 0.476 0.245 0.667 0.333 CB 1.025 Z: 11 4.541 1.641 0.313 0.616 0.700 0.500 CB 0.853 Z: 9 3.571 1.633 0.432 0.275 0.500 0.250 N 1.393 Z: 10 4.078 1.605 0.257 0.361 0.778 0.444 CB 1.007 Z: 6 6.778 1.884 0.660 0.449 0.800 0.600 CB 1.277 Z: 6 4.959 1.706 0.326 0.478 0.800 0.600 CB 1.253 Z: 6 2.149 1.714 0.120 0.544 0.400 0.400 N 1.199 6 residues pruned to eliminate duplicates 7 1.463 1.701 -0.077 0.220 0.667 0.500 CB 0.792 ? Z: 10 3.230 1.738 0.147 0.332 0.556 0.444 CB 1.168 Z: 7 7.127 1.951 0.428 0.269 0.833 0.500 CB 1.629 9 residues pruned to eliminate duplicates Z: 8 5.319 1.848 0.195 0.335 0.857 0.571 CB 1.272 Z: 6 3.283 1.458 0.636 0.549 0.800 0.400 CB 0.733 Z: 11 5.077 1.845 0.132 0.399 0.600 0.400 CB 1.425 Z: 6 11.257 1.749 1.339 0.756 1.000 0.800 O 0.980 Z: 7 3.658 1.423 0.453 0.389 0.667 0.333 N 1.219 Z: 10 3.056 1.783 0.398 0.183 0.556 0.222 CB 1.077 Z: 6 3.836 1.655 -0.149 0.637 1.000 0.600 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 3.608 1.478 0.266 0.319 0.714 0.429 CB 1.245 Z: 8 4.918 1.758 0.295 0.354 0.714 0.286 CB 1.338 Z: 8 3.501 1.552 0.392 0.208 0.857 0.429 CB 1.009 Z: 22 4.851 1.565 0.424 0.291 0.810 0.476 CB 0.741 Z: 6 4.726 1.700 0.630 0.298 0.800 0.600 O 1.194 Z: 7 2.903 1.725 0.337 0.561 0.833 0.667 CB 0.581 Z: 13 4.325 1.569 0.288 0.212 0.750 0.417 N 1.158 10 residues pruned to eliminate duplicates Z: 7 8.674 1.861 0.720 0.846 1.000 1.000 CB 0.822 Z: 9 3.083 1.737 0.186 0.233 0.625 0.375 CB 1.155 Z: 10 3.989 1.570 0.883 0.234 0.778 0.222 N 0.788 Z: 6 2.948 1.472 0.341 0.457 0.800 0.600 CB 0.872 Z: 11 3.146 1.549 0.187 0.186 0.700 0.400 CB 1.127 Z: 6 2.569 1.806 0.178 0.642 0.600 0.600 CB 0.788 Z: 8 4.635 1.935 0.253 0.284 0.857 0.571 CB 1.075 Z: 22 9.042 1.623 0.397 0.430 0.810 0.333 CB 1.156 7 residues pruned to eliminate duplicates Z: 11 9.274 1.858 0.461 0.549 0.700 0.500 CB 1.471 9 residues pruned to eliminate duplicates Z: 6 2.891 1.550 0.249 0.820 0.800 0.600 O 0.633 6 residues pruned to eliminate duplicates Z: 13 4.573 1.586 0.559 0.198 0.667 0.333 N 1.147 Z: 8 6.703 1.577 1.120 0.357 0.714 0.571 CB 1.238 Z: 6 2.176 1.284 0.038 0.314 0.800 0.400 N 1.121 Z: 6 2.393 1.509 -0.100 0.295 0.800 0.400 CB 1.238 Z: 8 3.810 1.325 0.122 0.644 0.857 0.714 O 0.987 Z: 6 2.864 1.297 0.272 0.437 1.000 0.600 CB 0.828 Z: 9 5.634 1.601 0.234 0.636 0.875 0.625 CB 1.014 Z: 6 3.468 1.109 0.904 0.827 1.000 0.800 CB 0.553 Z: 6 3.600 1.661 0.069 0.359 0.800 0.600 O 1.320 Z: 6 2.156 2.025 -0.107 0.486 1.000 0.800 CB 0.541 Z: 6 3.840 1.635 0.399 0.314 0.800 0.600 CB 1.152 Z: 13 10.198 1.776 0.673 0.373 0.750 0.417 N 1.512 Z: 9 11.620 1.982 0.368 0.752 0.875 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 6 9.577 2.001 0.807 0.293 0.800 0.600 CB 1.868 7 1.381 1.087 0.660 0.470 0.833 0.500 CB 0.386 ? Z: 7 3.908 1.787 0.182 0.339 0.833 0.667 CB 1.081 Z: 9 8.516 1.624 0.495 0.768 1.000 0.875 CB 0.978 Z: 15 9.649 1.715 0.421 0.796 0.929 0.714 CB 0.879 Z: 7 2.337 1.358 0.331 0.404 0.667 0.500 CB 0.876 Z: 14 7.145 1.590 0.413 0.395 0.769 0.308 CB 1.282 15 residues pruned to eliminate duplicates Z: 7 2.754 1.661 0.224 0.111 0.667 0.167 N 1.359 Z: 11 2.529 1.543 0.133 0.215 0.600 0.300 CB 1.067 Z: 6 4.435 1.691 0.855 0.332 1.000 0.800 CB 0.760 Z: 6 7.516 1.540 0.899 0.817 1.000 0.600 N 0.872 Z: 9 6.006 1.403 0.740 0.623 0.750 0.750 CB 1.032 Z: 13 6.126 1.803 0.059 0.362 0.917 0.500 CB 1.173 13 residues pruned to eliminate duplicates Z: 8 5.354 1.407 0.898 0.426 0.857 0.286 CB 0.955 Z: 8 6.054 1.649 0.893 0.516 0.714 0.571 CB 1.010 Z: 6 2.056 1.352 0.547 0.295 0.800 0.800 O 0.691 Z: 7 3.010 1.447 0.548 0.249 0.667 0.333 CB 1.098 Z: 6 4.645 1.715 0.375 0.509 0.800 0.400 N 1.092 Z: 6 2.901 1.758 0.189 0.473 1.000 0.400 CB 0.638 Z: 16 12.790 1.708 0.303 0.815 1.000 0.600 CB 1.128 Z: 6 2.212 1.424 0.618 0.278 0.600 0.400 O 0.919 Z: 10 10.033 1.670 0.628 0.384 1.000 0.556 CB 1.392 13 residues pruned to eliminate duplicates Z: 8 3.975 1.693 0.236 0.427 0.857 0.571 CB 0.903 Z: 9 2.873 1.531 0.719 0.244 0.625 0.250 CB 0.830 Z: 8 6.587 1.561 0.712 0.512 0.857 0.571 CB 1.074 Z: 6 2.295 1.527 0.057 0.294 0.800 0.200 CB 1.001 6 1.896 1.316 0.059 0.607 0.600 0.600 CB 0.916 ? Z: 7 8.125 1.650 0.721 0.756 0.667 0.500 O 1.395 Z: 9 4.714 1.660 0.660 0.333 0.625 0.500 O 1.161 Z: 6 2.087 1.491 0.158 0.296 0.800 0.600 O 0.849 Z: 8 4.082 1.466 0.781 0.366 0.714 0.286 CB 0.955 6 1.140 1.248 0.409 0.378 0.600 0.400 CB 0.550 ? 6 1.347 1.666 0.073 0.299 0.600 0.600 CB 0.704 ? Z: 10 6.601 1.890 0.531 0.226 0.778 0.444 CB 1.346 Z: 6 2.212 1.378 0.598 0.299 0.600 0.400 CB 0.936 Z: 7 4.222 1.547 1.152 0.391 0.833 0.333 CB 0.697 Z: 15 16.799 1.716 0.702 0.855 1.000 0.571 CB 1.134 16 residues pruned to eliminate duplicates Z: 9 16.714 2.098 0.679 0.842 0.875 0.750 CB 1.429 18 residues pruned to eliminate duplicates Z: 11 4.234 1.648 0.570 0.402 0.600 0.500 CB 0.956 Z: 8 3.305 1.316 0.738 0.214 0.714 0.429 CB 1.071 Z: 18 7.511 1.683 0.561 0.315 0.647 0.294 N 1.315 Z: 6 3.755 1.821 -0.053 0.592 1.000 0.600 CB 0.892 Z: 8 6.442 1.852 0.138 0.254 1.000 0.286 CB 1.533 Z: 8 3.760 1.681 0.355 0.221 0.857 0.429 CB 1.009 Z: 11 2.300 1.515 0.360 0.246 0.600 0.400 CB 0.789 Z: 8 3.215 1.440 0.439 0.444 0.857 0.571 CB 0.725 4 residues pruned to eliminate duplicates Z: 6 3.598 1.558 0.441 0.295 0.800 0.400 O 1.127 Z: 9 3.666 1.532 0.387 0.250 0.750 0.625 O 1.085 Z: 8 2.700 1.369 0.572 0.165 0.714 0.286 N 0.999 Z: 9 6.895 1.535 0.636 0.440 0.875 0.375 N 1.181 Z: 6 2.379 1.597 0.112 0.290 0.800 0.200 CB 0.948 Z: 7 2.511 1.335 0.596 0.262 0.667 0.333 CB 0.947 Z: 6 5.722 1.650 0.604 0.468 0.800 0.600 N 1.248 Z: 6 3.096 1.367 0.633 0.278 0.800 0.600 O 0.997 Z: 6 2.276 1.458 0.956 0.100 0.600 0.200 O 0.992 Z: 17 8.339 1.890 0.460 0.286 0.688 0.438 CB 1.397 17 residues pruned to eliminate duplicates Z: 8 5.220 1.460 0.492 0.462 0.857 0.714 CB 1.099 Z: 6 4.257 1.518 0.113 0.710 1.000 1.000 CB 0.931 Z: 6 3.875 1.531 0.662 0.347 0.800 0.600 CB 1.004 Z: 13 5.598 1.608 0.346 0.430 0.750 0.333 CB 1.070 6 1.578 1.390 0.131 0.288 0.600 0.400 N 0.949 ? Z: 7 3.835 1.238 0.619 0.594 0.833 0.667 N 0.857 Z: 8 4.211 1.419 0.542 0.262 0.857 0.571 O 1.114 Z: 8 4.748 1.285 0.399 0.629 1.000 0.714 CB 0.884 Z: 7 2.050 1.445 0.296 0.248 0.667 0.333 N 0.895 7 1.449 1.314 0.390 0.305 0.667 0.333 N 0.603 ? Z: 6 2.756 1.469 0.356 0.260 0.800 0.200 CB 1.017 Z: 8 2.680 1.586 0.107 0.115 0.857 0.429 N 1.096 Z: 8 5.719 1.465 0.593 0.791 0.714 0.429 N 1.004 8 residues pruned to eliminate duplicates 7 1.446 1.276 0.326 0.242 0.667 0.500 N 0.706 ? Z: 7 3.316 1.363 0.733 0.282 0.833 0.167 CB 0.880 Z: 6 2.180 1.202 0.106 0.437 0.800 0.600 CB 0.978 Z: 12 4.393 1.513 0.481 0.247 0.636 0.455 O 1.244 Z: 6 3.073 1.597 0.204 0.264 0.800 0.400 N 1.170 Z: 6 4.995 1.287 0.570 0.689 1.000 0.800 CB 0.931 8 1.937 1.619 -0.153 0.329 0.857 0.429 CB 0.752 ? Using tripeptides from previous cycle as seeds Z: 6 8.049 2.028 0.276 0.721 1.000 0.400 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 7.483 1.978 0.079 0.782 1.000 0.600 CB 1.224 5 residues pruned to eliminate duplicates Z: 6 10.799 2.075 0.399 0.766 1.000 1.000 CB 1.314 6 residues pruned to eliminate duplicates Z: 6 9.009 1.595 1.216 0.712 0.800 0.600 CB 1.176 Z: 6 9.845 1.568 0.775 0.774 1.000 0.800 O 1.242 12 residues pruned to eliminate duplicates 6 1.811 1.047 0.428 0.258 1.000 0.600 N 0.715 ? Z: 6 3.449 1.744 0.334 0.454 0.800 0.600 CB 0.869 7 1.789 1.353 0.425 0.341 0.667 0.500 CB 0.675 ? Z: 7 5.057 1.591 0.179 0.457 1.000 0.667 O 1.151 Z: 7 6.602 1.937 0.506 0.153 0.833 0.500 CB 1.697 7 residues pruned to eliminate duplicates Z: 6 5.873 1.713 0.348 0.454 1.000 0.800 CB 1.192 13 residues pruned to eliminate duplicates Z: 8 7.081 1.468 0.945 0.575 0.857 0.429 CB 1.017 Z: 6 6.250 1.492 0.680 0.459 1.000 0.800 CA 1.163 6 residues pruned to eliminate duplicates Z: 8 5.625 1.579 0.609 0.300 0.857 0.571 N 1.221 8 residues pruned to eliminate duplicates Z: 6 3.088 1.442 0.465 0.419 0.800 0.200 N 0.889 Z: 6 8.742 2.101 0.325 0.819 1.000 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 10.422 2.073 0.434 0.851 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 15 10.028 1.775 0.475 0.497 0.929 0.571 CB 1.106 28 residues pruned to eliminate duplicates Z: 7 12.182 1.878 1.026 0.822 1.000 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 11 11.472 1.970 0.321 0.680 0.900 0.800 CB 1.313 12 residues pruned to eliminate duplicates Z: 11 8.505 1.685 0.159 0.632 0.900 0.600 CB 1.352 17 residues pruned to eliminate duplicates Z: 9 8.587 1.723 0.371 0.723 0.875 0.625 CB 1.201 9 residues pruned to eliminate duplicates Z: 8 9.680 1.652 0.703 0.698 0.857 0.286 N 1.266 8 residues pruned to eliminate duplicates Z: 8 5.423 1.799 0.131 0.590 0.714 0.429 N 1.294 8 residues pruned to eliminate duplicates Z: 11 5.627 1.757 0.137 0.545 0.700 0.200 CB 1.217 11 residues pruned to eliminate duplicates Z: 6 8.092 1.826 0.537 0.635 1.000 0.800 N 1.136 6 residues pruned to eliminate duplicates Z: 7 5.346 1.509 0.659 0.673 1.000 0.667 CB 0.744 7 residues pruned to eliminate duplicates Z: 8 11.717 2.077 0.527 0.664 0.714 0.714 N 1.679 14 residues pruned to eliminate duplicates Z: 6 8.082 2.119 0.507 0.655 0.600 0.200 CB 1.633 6 residues pruned to eliminate duplicates Z: 8 9.795 2.153 0.544 0.590 0.714 0.429 CB 1.430 8 residues pruned to eliminate duplicates Z: 8 23.095 2.101 1.061 0.675 1.000 0.571 CB 1.715 7 residues pruned to eliminate duplicates Z: 7 14.516 2.182 0.517 0.767 0.833 0.333 O 1.695 7 residues pruned to eliminate duplicates Z: 7 15.516 1.996 0.824 0.799 0.833 0.500 N 1.608 7 residues pruned to eliminate duplicates Z: 7 7.432 2.050 0.563 0.308 0.833 0.500 CB 1.406 6 residues pruned to eliminate duplicates Z: 8 15.351 2.112 0.619 0.699 0.857 0.429 CB 1.652 8 residues pruned to eliminate duplicates Z: 8 10.984 2.266 0.218 0.697 0.857 0.143 CB 1.467 8 residues pruned to eliminate duplicates Z: 7 12.329 2.137 0.653 0.729 0.833 0.500 CB 1.392 7 residues pruned to eliminate duplicates Z: 11 9.510 2.081 0.401 0.519 0.800 0.600 CB 1.265 18 residues pruned to eliminate duplicates Z: 8 13.204 2.076 0.438 0.778 1.000 0.714 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 6.510 1.655 0.460 0.520 0.833 0.667 CB 1.294 5 residues pruned to eliminate duplicates Z: 7 12.762 1.812 0.523 0.848 1.000 0.833 CB 1.401 7 residues pruned to eliminate duplicates Z: 9 8.638 1.628 0.581 0.678 0.875 0.625 CB 1.151 10 residues pruned to eliminate duplicates Z: 11 10.409 1.518 0.395 0.785 1.000 0.700 CB 1.209 8 residues pruned to eliminate duplicates Z: 7 9.032 1.691 0.919 0.517 0.833 0.333 O 1.340 5 residues pruned to eliminate duplicates Z: 6 5.685 1.732 0.713 0.544 0.800 0.400 O 1.026 6 residues pruned to eliminate duplicates Z: 14 6.528 1.551 0.625 0.342 0.769 0.154 CB 1.109 14 residues pruned to eliminate duplicates Z: 6 2.189 1.484 0.301 0.544 0.600 0.400 N 0.810 6 residues pruned to eliminate duplicates Z: 6 5.618 1.990 0.698 0.460 0.600 0.600 N 1.291 6 residues pruned to eliminate duplicates Z: 12 7.523 1.704 0.532 0.468 0.727 0.364 CB 1.235 12 residues pruned to eliminate duplicates Z: 6 11.258 2.048 0.440 0.828 1.000 1.000 CB 1.285 6 residues pruned to eliminate duplicates Z: 8 7.587 1.921 0.027 0.746 0.857 0.286 N 1.360 8 residues pruned to eliminate duplicates Z: 8 5.770 1.679 0.323 0.751 0.857 0.571 CB 0.916 10 residues pruned to eliminate duplicates Z: 11 7.900 1.746 0.498 0.774 0.800 0.600 CB 0.938 11 residues pruned to eliminate duplicates Z: 15 9.262 1.687 0.408 0.756 0.857 0.786 CB 0.968 15 residues pruned to eliminate duplicates Z: 15 10.220 1.740 0.241 0.775 1.000 0.571 CB 0.992 15 residues pruned to eliminate duplicates Z: 14 10.154 1.706 0.541 0.724 0.923 0.692 CB 0.948 14 residues pruned to eliminate duplicates Z: 13 11.027 1.834 0.208 0.813 0.917 0.667 CB 1.194 13 residues pruned to eliminate duplicates Z: 9 6.200 1.709 0.097 0.789 0.875 0.500 CB 1.037 9 residues pruned to eliminate duplicates Z: 7 3.233 1.473 0.367 0.534 0.667 0.500 C 0.951 Z: 11 13.659 1.925 0.484 0.777 0.800 0.500 CB 1.479 10 residues pruned to eliminate duplicates Z: 10 12.673 2.059 0.434 0.806 0.889 0.444 CB 1.233 10 residues pruned to eliminate duplicates Z: 10 13.251 1.986 0.439 0.733 0.889 0.333 CB 1.410 10 residues pruned to eliminate duplicates Z: 10 13.324 2.101 0.528 0.785 0.778 0.667 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 12.090 1.900 0.867 0.804 0.889 0.778 CB 0.980 10 residues pruned to eliminate duplicates Z: 13 14.053 1.832 0.626 0.602 0.917 0.750 N 1.349 13 residues pruned to eliminate duplicates Z: 23 10.433 1.763 0.586 0.479 0.727 0.500 CB 1.117 22 residues pruned to eliminate duplicates Z: 12 15.274 1.952 0.806 0.784 0.818 0.636 CB 1.244 13 residues pruned to eliminate duplicates Z: 6 9.222 1.884 0.225 0.767 1.000 0.600 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 10.115 1.850 0.261 0.838 1.000 0.800 N 1.449 6 residues pruned to eliminate duplicates Z: 7 5.000 1.635 0.514 0.522 0.833 0.333 N 0.969 7 residues pruned to eliminate duplicates Z: 8 6.976 1.617 0.194 0.606 1.000 0.714 N 1.235 15 residues pruned to eliminate duplicates Z: 6 6.865 1.651 0.024 0.843 1.000 0.600 CB 1.353 Z: 14 20.006 1.850 0.525 0.800 1.000 0.692 CB 1.512 20 residues pruned to eliminate duplicates Z: 17 20.101 1.783 0.580 0.867 1.000 0.625 CB 1.305 15 residues pruned to eliminate duplicates Z: 14 14.221 1.780 0.586 0.817 0.923 0.538 CB 1.149 14 residues pruned to eliminate duplicates Z: 9 13.593 1.940 0.240 0.809 1.000 0.500 CB 1.526 9 residues pruned to eliminate duplicates Z: 13 13.940 1.889 0.388 0.728 0.833 0.583 CB 1.499 13 residues pruned to eliminate duplicates Z: 9 9.345 1.977 0.252 0.634 0.875 0.375 CB 1.345 9 residues pruned to eliminate duplicates Z: 15 15.289 1.830 0.422 0.740 0.929 0.571 CB 1.364 15 residues pruned to eliminate duplicates Z: 12 18.145 1.944 0.410 0.866 1.000 0.636 CB 1.462 12 residues pruned to eliminate duplicates Z: 13 18.202 1.937 0.464 0.855 1.000 0.667 CB 1.367 13 residues pruned to eliminate duplicates Z: 10 12.979 2.017 0.307 0.686 0.889 0.556 CB 1.556 10 residues pruned to eliminate duplicates Z: 10 10.010 1.752 0.576 0.668 0.889 0.444 CB 1.165 10 residues pruned to eliminate duplicates Z: 9 8.922 1.730 0.748 0.606 0.875 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 6 11.449 1.996 0.542 0.715 0.800 0.400 CB 1.712 6 residues pruned to eliminate duplicates Z: 6 19.036 2.030 0.953 0.762 1.000 0.200 CB 1.703 6 residues pruned to eliminate duplicates Z: 7 3.937 1.710 -0.053 0.586 1.000 0.167 CB 0.915 10 residues pruned to eliminate duplicates Z: 6 3.519 1.544 0.369 0.583 0.800 0.600 N 0.859 6 residues pruned to eliminate duplicates Z: 7 4.191 1.659 0.216 0.443 0.833 0.333 N 1.079 7 residues pruned to eliminate duplicates Z: 7 5.009 1.707 0.191 0.475 0.833 0.667 O 1.238 7 residues pruned to eliminate duplicates Z: 10 6.610 1.866 0.163 0.305 0.889 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 6.410 1.985 0.082 0.400 0.857 0.429 O 1.461 8 residues pruned to eliminate duplicates Z: 8 5.866 2.072 0.054 0.354 0.714 0.286 N 1.665 8 residues pruned to eliminate duplicates Z: 10 5.089 1.907 0.197 0.339 0.667 0.333 CB 1.329 10 residues pruned to eliminate duplicates Z: 9 7.378 1.982 0.485 0.274 0.875 0.375 N 1.309 9 residues pruned to eliminate duplicates Z: 15 6.531 1.735 0.361 0.264 0.786 0.357 CB 1.231 15 residues pruned to eliminate duplicates Z: 17 10.242 1.961 0.310 0.309 0.875 0.312 CB 1.408 17 residues pruned to eliminate duplicates Z: 12 3.855 1.824 0.232 0.154 0.636 0.455 CB 1.243 12 residues pruned to eliminate duplicates Z: 20 9.006 1.930 0.321 0.278 0.737 0.421 CB 1.414 20 residues pruned to eliminate duplicates Z: 24 11.331 1.860 0.289 0.359 0.826 0.348 CB 1.389 23 residues pruned to eliminate duplicates Z: 6 3.844 1.666 0.009 0.248 1.000 0.200 N 1.368 6 residues pruned to eliminate duplicates Z: 13 5.827 1.873 0.043 0.321 0.750 0.167 CB 1.398 13 residues pruned to eliminate duplicates Z: 20 6.560 1.771 0.406 0.224 0.684 0.158 CB 1.221 20 residues pruned to eliminate duplicates Z: 10 10.524 2.042 0.433 0.443 0.778 0.222 CB 1.636 14 residues pruned to eliminate duplicates Z: 8 7.134 1.848 0.208 0.650 0.714 0.571 N 1.470 8 residues pruned to eliminate duplicates Z: 10 8.837 1.844 0.170 0.476 1.000 0.556 N 1.400 10 residues pruned to eliminate duplicates Z: 14 7.427 1.783 0.310 0.347 0.846 0.615 O 1.230 17 residues pruned to eliminate duplicates Z: 7 10.403 1.947 0.318 0.745 1.000 0.667 CB 1.330 7 residues pruned to eliminate duplicates Z: 11 6.588 1.944 0.270 0.362 0.800 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 11 6.189 1.967 -0.085 0.374 0.900 0.400 CB 1.381 11 residues pruned to eliminate duplicates Z: 13 7.639 1.904 0.104 0.364 0.833 0.417 CB 1.458 13 residues pruned to eliminate duplicates Z: 21 7.676 1.855 0.211 0.270 0.700 0.350 CB 1.417 18 residues pruned to eliminate duplicates Z: 6 9.870 1.680 0.846 0.746 1.000 0.600 CA 1.142 6 residues pruned to eliminate duplicates Z: 14 4.863 1.655 0.378 0.316 0.615 0.231 CB 1.178 14 residues pruned to eliminate duplicates Z: 13 8.517 1.703 0.381 0.480 0.833 0.500 CB 1.281 13 residues pruned to eliminate duplicates Z: 12 8.903 1.773 0.569 0.441 0.818 0.545 N 1.253 12 residues pruned to eliminate duplicates Z: 11 12.687 1.909 0.634 0.550 0.800 0.700 N 1.531 11 residues pruned to eliminate duplicates Z: 8 7.410 1.686 0.836 0.792 0.714 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 10 10.912 1.662 0.584 0.805 0.889 0.889 N 1.190 8 residues pruned to eliminate duplicates Z: 8 6.663 1.447 0.753 0.837 0.857 0.714 CB 0.867 8 residues pruned to eliminate duplicates Z: 9 12.635 1.762 0.749 0.812 0.875 0.500 CB 1.262 9 residues pruned to eliminate duplicates Z: 6 3.982 1.969 0.248 0.417 0.800 0.600 CB 0.988 Z: 7 11.405 1.867 0.649 0.488 1.000 0.833 CB 1.531 13 residues pruned to eliminate duplicates Z: 8 8.614 2.056 0.404 0.419 0.714 0.714 O 1.718 14 residues pruned to eliminate duplicates Z: 8 9.117 1.744 0.639 0.735 1.000 0.714 O 0.976 7 residues pruned to eliminate duplicates Z: 9 10.612 1.703 0.777 0.646 0.875 0.500 O 1.236 7 residues pruned to eliminate duplicates Z: 8 14.369 1.730 1.017 0.749 1.000 0.714 O 1.246 8 residues pruned to eliminate duplicates Z: 7 6.429 1.642 0.931 0.595 0.833 0.500 O 0.907 7 residues pruned to eliminate duplicates Z: 8 6.694 1.578 0.919 0.636 0.857 0.571 O 0.858 8 residues pruned to eliminate duplicates Z: 8 9.274 1.820 0.881 0.491 0.714 0.429 O 1.447 8 residues pruned to eliminate duplicates 7 1.600 1.496 0.483 0.138 0.333 0.167 N 1.385 ? 6 1.123 1.464 0.457 0.100 0.600 0.200 CB 0.654 ? 243 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 13 D: 6 E: 11 F: 7 G: 10 H: 7 I: 7 J: 8 K: 7 L: 13 M: 9 N: 8 O: 9 P: 10 Q: 13 R: 10 S: 6 T: 17 U: 25 V: 7 W: 13 X: 13 CC for partial structure against native data = 14.62 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.437, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2568 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 15.311 1.856 0.465 0.833 0.917 0.583 CB 1.331 B: 7 7.680 1.955 0.977 0.601 0.833 0.833 CB 0.884 C: 6 6.598 1.917 0.779 0.386 0.800 0.400 CB 1.221 D: 9 5.542 1.750 0.343 0.428 1.000 0.750 CB 0.899 E: 6 7.285 1.904 0.606 0.393 0.800 0.400 CB 1.492 6 residues pruned to eliminate duplicates F: 14 4.955 1.699 0.254 0.270 0.769 0.385 CB 1.089 11 residues pruned to eliminate duplicates G: 6 3.870 1.701 -0.105 0.631 0.800 0.600 O 1.257 H: 8 11.154 1.904 1.060 0.727 0.857 0.714 CB 1.023 I: 13 7.108 1.622 0.412 0.681 0.750 0.500 CB 1.012 J: 8 7.097 1.862 0.847 0.734 0.714 0.714 CB 0.885 7 residues pruned to eliminate duplicates K: 8 6.023 1.609 0.542 0.677 0.857 0.571 CB 0.910 L: 11 15.646 1.944 0.747 0.796 0.900 0.600 CB 1.249 8 residues pruned to eliminate duplicates M: 6 4.214 1.702 0.303 0.295 0.800 0.400 CB 1.336 N: 9 2.469 1.460 0.280 0.531 0.625 0.375 CB 0.725 O: 13 2.595 1.761 0.105 0.209 0.583 0.500 CB 0.930 P: 8 20.457 2.080 0.967 0.808 1.000 0.571 CB 1.444 Q: 11 3.299 1.666 0.332 0.168 0.500 0.200 N 1.408 R: 6 4.322 1.365 0.963 0.615 0.800 0.800 CB 0.809 6 0.822 0.988 0.006 0.292 0.800 0.600 N 0.584 ? S: 9 4.004 1.573 0.010 0.442 0.750 0.375 N 1.261 5 residues pruned to eliminate duplicates T: 10 6.456 1.990 0.290 0.361 0.667 0.444 CB 1.460 U: 7 2.143 1.631 0.453 0.372 0.500 0.333 CB 0.847 V: 7 5.968 1.826 0.140 0.585 0.833 0.333 CB 1.294 W: 8 4.557 1.827 0.368 0.341 0.714 0.571 CB 1.147 X: 7 7.505 1.962 0.434 0.755 1.000 0.500 CB 0.867 7 residues pruned to eliminate duplicates Y: 6 2.949 1.644 -0.076 0.472 0.800 0.600 N 1.117 Z: 8 3.160 1.687 0.549 0.268 0.571 0.143 CB 1.041 Z: 6 3.525 1.523 0.863 0.515 0.600 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 7 2.504 1.521 -0.270 0.793 1.000 0.667 CB 0.712 Z: 7 10.320 1.902 0.356 0.838 1.000 0.833 CB 1.221 Z: 11 6.454 1.790 0.338 0.504 0.700 0.200 CB 1.213 Z: 9 14.119 1.898 0.628 0.898 0.875 0.625 CB 1.321 Z: 6 3.957 1.828 0.546 0.342 0.800 0.600 CB 0.929 Z: 7 2.990 1.791 0.023 0.295 0.667 0.667 CB 1.257 Z: 7 4.791 1.822 0.296 0.759 0.667 0.333 N 0.987 Z: 11 19.939 1.992 0.783 0.836 1.000 0.700 CB 1.328 11 residues pruned to eliminate duplicates Z: 7 12.767 1.955 0.708 0.769 1.000 0.833 CB 1.231 8 residues pruned to eliminate duplicates Z: 6 6.984 1.333 1.134 0.616 1.000 0.400 C 0.984 Z: 7 3.613 1.406 0.588 0.389 0.667 0.500 C 1.115 Z: 6 5.174 1.725 0.855 0.467 1.000 0.400 CB 0.748 Z: 11 8.141 1.807 0.359 0.442 0.800 0.500 CB 1.391 Z: 6 11.320 1.591 1.227 0.851 1.000 0.800 CB 1.058 Z: 7 6.086 1.915 0.073 0.555 0.833 0.833 CB 1.375 Z: 8 4.755 1.663 0.802 0.323 0.857 0.571 CB 0.850 Z: 8 6.080 1.818 0.267 0.580 0.714 0.714 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 2.050 1.703 0.578 0.768 1.000 0.600 CB 0.269 Z: 6 4.070 1.672 0.828 0.214 0.800 0.400 CB 1.043 Z: 6 9.211 2.025 1.024 0.478 0.800 0.400 CB 1.285 6 residues pruned to eliminate duplicates Z: 8 2.066 1.713 0.068 0.214 0.571 0.429 CB 1.046 Z: 6 7.978 1.960 0.602 0.719 0.800 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 10 3.405 1.764 0.411 0.204 0.556 0.333 CB 1.166 Z: 8 17.038 2.047 0.501 0.858 1.000 0.714 O 1.544 Z: 6 4.974 2.149 0.390 0.296 0.800 0.600 CB 1.169 6 residues pruned to eliminate duplicates 7 1.983 1.322 0.379 0.323 0.833 0.500 O 0.647 ? Z: 8 2.653 1.565 0.808 0.071 0.714 0.286 CB 0.868 Z: 7 4.265 1.436 0.845 0.681 0.833 0.667 CB 0.668 Z: 6 4.009 1.736 0.368 0.314 0.800 0.600 N 1.159 Z: 7 2.089 1.640 -0.308 0.619 0.833 0.500 CB 0.806 Z: 6 3.746 1.715 0.395 0.281 0.600 0.400 O 1.494 Z: 6 4.861 1.586 0.519 0.475 0.800 0.600 CB 1.157 Z: 6 3.241 1.189 0.900 0.384 1.000 0.600 CB 0.726 Z: 6 4.193 1.522 0.169 0.384 1.000 0.400 N 1.191 Z: 6 6.945 1.812 0.275 0.666 0.800 0.800 CA 1.440 5 residues pruned to eliminate duplicates Z: 6 6.572 1.695 0.836 0.458 0.800 0.600 CB 1.232 8 1.825 1.226 1.168 0.099 0.429 0.286 O 1.012 ? Z: 8 6.092 1.999 0.099 0.360 0.857 0.714 CB 1.422 Z: 9 2.982 1.733 0.125 0.190 0.625 0.375 CB 1.254 8 residues pruned to eliminate duplicates Z: 7 5.722 1.738 0.388 0.528 0.667 0.333 N 1.412 Z: 6 4.755 1.629 0.364 0.446 0.800 0.800 N 1.264 Z: 7 2.570 1.475 0.239 0.356 0.500 0.000 N 1.342 Z: 8 3.610 1.566 0.743 0.260 0.714 0.429 N 0.921 Z: 7 3.453 1.592 0.149 0.422 0.833 0.667 CB 1.003 Z: 8 4.654 1.646 0.149 0.346 0.857 0.429 CB 1.281 Z: 9 16.894 2.006 0.902 0.835 0.875 0.750 CB 1.340 10 residues pruned to eliminate duplicates Z: 10 14.191 1.853 0.479 0.910 1.000 0.889 CB 1.225 10 residues pruned to eliminate duplicates Z: 7 7.507 1.977 0.360 0.360 1.000 0.167 N 1.326 Z: 11 5.132 1.680 0.453 0.305 0.700 0.300 CB 1.180 Z: 7 7.927 1.664 0.792 0.672 0.667 0.333 CB 1.389 Z: 6 8.266 1.955 0.411 0.804 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 8 5.501 1.870 0.078 0.681 0.714 0.571 O 1.223 8 residues pruned to eliminate duplicates Z: 7 5.156 1.643 0.301 0.419 1.000 0.667 O 1.071 Z: 8 5.341 1.453 0.282 0.854 1.000 0.857 CB 0.800 Z: 6 6.936 1.894 0.677 0.534 0.800 0.400 CB 1.180 Z: 6 8.684 1.969 0.684 0.826 1.000 0.800 N 0.883 Z: 6 7.616 1.244 1.138 0.792 1.000 0.800 CB 0.991 Z: 7 4.746 1.489 0.547 0.436 0.833 0.500 CB 1.078 Z: 10 5.859 1.785 0.031 0.518 0.778 0.222 CB 1.341 9 residues pruned to eliminate duplicates Z: 8 6.614 1.848 0.135 0.553 0.857 0.714 CB 1.320 Z: 8 3.511 1.657 0.090 0.497 0.857 0.571 CB 0.860 Z: 6 4.239 1.415 0.508 0.793 0.800 0.800 O 0.859 Z: 11 8.013 1.776 0.222 0.536 0.900 0.300 CB 1.252 Z: 6 6.977 1.527 0.387 0.702 1.000 1.000 N 1.225 Z: 7 11.585 2.109 0.382 0.704 1.000 0.333 CB 1.348 8 residues pruned to eliminate duplicates Z: 6 2.086 1.440 0.775 0.336 0.600 0.600 CB 0.727 Z: 7 4.895 1.724 0.194 0.319 0.833 0.500 N 1.423 Z: 8 5.543 1.577 1.082 0.433 0.714 0.714 N 0.958 Z: 6 5.689 1.589 0.336 0.855 1.000 1.000 CB 0.885 6 1.777 1.818 0.754 0.686 0.800 0.400 CB 0.263 ? Z: 6 4.971 1.268 1.072 0.349 1.000 0.600 N 0.997 Z: 9 2.284 1.505 0.315 0.196 0.500 0.375 CB 1.173 Z: 6 7.890 1.781 0.227 0.725 1.000 0.800 N 1.319 Z: 6 6.593 1.756 0.404 0.762 1.000 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 9 3.047 1.395 0.377 0.367 0.625 0.375 CB 1.034 Z: 7 2.606 1.455 0.312 0.739 1.000 0.667 CB 0.450 Z: 6 2.969 1.221 1.060 0.394 0.800 0.600 O 0.738 Z: 6 2.091 1.579 0.452 0.249 1.000 0.200 CB 0.544 Z: 7 2.716 1.570 0.601 0.249 0.667 0.500 N 0.883 Z: 7 3.691 1.726 0.177 0.252 0.833 0.500 N 1.184 Z: 6 4.390 1.648 0.400 0.699 0.800 0.600 CB 0.887 Z: 7 5.568 1.471 0.357 0.618 0.833 0.500 CB 1.223 6 residues pruned to eliminate duplicates 6 1.212 1.274 0.214 0.432 0.600 0.400 CB 0.626 ? Z: 6 3.359 1.405 0.492 0.569 0.800 0.600 N 0.838 Z: 6 5.274 1.402 0.257 0.776 1.000 0.400 O 1.050 6 1.991 1.544 0.003 0.297 1.000 0.400 CB 0.722 ? Z: 8 3.217 1.597 0.505 0.209 0.571 0.429 O 1.248 Z: 6 2.211 1.522 0.177 0.100 0.800 0.600 N 1.150 Z: 7 2.798 1.656 0.085 0.401 0.667 0.333 N 1.058 Z: 9 2.813 1.626 0.174 0.342 0.750 0.375 CB 0.825 Z: 8 2.705 1.529 0.460 0.327 0.714 0.286 CB 0.776 Z: 6 2.740 1.180 0.581 0.424 0.800 0.600 N 0.889 Z: 13 3.951 1.455 0.170 0.305 0.750 0.500 CB 1.110 Z: 8 3.001 1.356 0.637 0.213 0.714 0.286 N 1.004 Z: 6 5.815 1.729 0.219 0.542 1.000 0.600 CB 1.184 Z: 6 4.104 1.473 1.133 0.480 0.600 0.400 O 0.993 Z: 6 2.878 1.685 0.103 0.413 0.800 0.400 CB 0.948 Z: 13 3.135 1.528 0.306 0.246 0.583 0.417 CB 1.042 Z: 6 3.840 1.277 0.713 0.794 1.000 0.800 CB 0.606 Z: 7 2.861 1.310 0.471 0.242 0.667 0.667 CB 1.224 Z: 7 2.020 1.086 0.617 0.245 0.667 0.167 C 0.945 Z: 14 5.269 1.434 0.373 0.394 0.846 0.385 CB 0.981 Z: 14 5.839 1.664 0.677 0.378 0.846 0.692 CB 0.781 10 residues pruned to eliminate duplicates Z: 7 2.572 1.629 0.268 0.089 0.667 0.333 N 1.295 Z: 9 8.556 1.767 -0.041 0.799 1.000 0.625 CB 1.374 9 residues pruned to eliminate duplicates Z: 11 3.223 1.642 0.048 0.325 0.700 0.500 CB 1.026 Z: 13 5.393 1.619 0.540 0.234 0.583 0.333 C 1.458 Z: 6 4.377 1.625 0.581 0.481 0.600 0.400 O 1.295 Z: 15 6.354 1.671 0.469 0.199 0.786 0.357 CB 1.261 Z: 9 3.763 1.576 0.322 0.334 0.750 0.375 CB 1.021 Z: 6 2.118 1.360 0.423 0.296 0.800 0.400 CB 0.769 Z: 7 3.250 1.396 0.390 0.248 0.833 0.500 N 1.097 7 1.543 1.536 -0.079 0.367 0.500 0.333 CB 1.027 ? Z: 9 5.028 1.302 0.553 0.528 0.875 0.500 O 0.977 Z: 6 2.214 1.444 0.172 0.262 0.600 0.600 CB 1.279 Z: 6 2.609 1.175 0.588 0.469 0.800 0.400 CB 0.807 Z: 9 2.047 1.176 0.392 0.171 0.750 0.250 N 0.878 Z: 8 8.216 1.094 1.212 0.856 1.000 0.857 CA 0.946 Z: 6 2.630 1.591 0.268 0.272 0.600 0.400 O 1.258 Z: 10 3.796 1.734 0.647 0.317 0.667 0.333 CB 0.813 Z: 11 3.890 1.387 0.000 0.627 0.900 0.600 N 0.875 Z: 7 5.081 1.535 0.481 0.508 1.000 0.667 CB 0.905 Z: 6 3.474 1.298 0.332 0.438 1.000 0.600 C 0.958 Z: 6 3.601 1.490 0.166 0.494 0.800 0.400 N 1.166 Z: 7 3.609 1.353 0.739 0.349 0.667 0.333 CB 1.106 Z: 7 4.600 1.445 0.582 0.430 0.833 0.333 O 1.060 Z: 8 2.161 1.421 0.484 0.392 0.571 0.429 CB 0.760 Z: 6 2.408 1.345 -0.020 0.384 1.000 0.600 CB 0.924 Z: 9 4.975 1.627 0.185 0.302 0.875 0.625 CB 1.300 Z: 6 3.317 1.565 0.448 0.776 1.000 0.400 CB 0.513 Z: 14 4.954 1.542 0.601 0.309 0.615 0.308 CB 1.118 6 residues pruned to eliminate duplicates Z: 14 7.801 1.727 0.082 0.612 0.846 0.692 CB 1.231 Z: 6 2.180 1.260 0.322 0.100 1.000 0.000 N 0.975 Z: 7 2.509 1.467 -0.001 0.523 0.833 0.667 CB 0.820 7 residues pruned to eliminate duplicates Z: 6 4.088 1.821 0.108 0.725 0.600 0.400 CB 1.232 6 residues pruned to eliminate duplicates Z: 9 4.397 1.647 0.761 0.330 0.500 0.250 CB 1.291 Z: 7 9.786 1.815 1.049 0.624 0.833 0.667 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 3.375 1.260 0.952 0.764 0.800 0.600 CB 0.607 Z: 8 2.691 1.447 0.651 0.227 0.571 0.571 N 1.025 Z: 7 4.130 1.453 0.671 0.238 0.833 0.500 N 1.129 Z: 8 2.590 1.342 0.193 0.225 0.714 0.429 CB 1.181 Z: 10 2.342 1.231 0.613 0.251 0.556 0.444 N 0.942 Z: 13 3.020 1.222 0.461 0.280 0.667 0.417 CB 0.939 Z: 9 5.010 1.565 0.391 0.308 0.875 0.500 N 1.151 Z: 8 4.614 1.546 0.488 0.277 0.857 0.429 CB 1.138 6 1.845 1.377 0.526 0.337 0.600 0.400 CB 0.782 ? Z: 8 5.633 1.723 0.453 0.442 0.714 0.286 N 1.263 Z: 8 3.578 1.688 0.758 0.202 0.571 0.571 N 1.136 5 residues pruned to eliminate duplicates 6 1.516 1.152 0.040 0.600 0.800 0.800 CB 0.643 ? Using tripeptides from previous cycle as seeds Z: 7 4.552 1.625 0.469 0.385 0.667 0.500 CB 1.320 Z: 6 4.321 1.594 0.485 0.552 0.800 0.800 CB 0.970 5 residues pruned to eliminate duplicates Z: 6 2.329 1.455 0.655 0.100 0.600 0.200 N 1.201 Z: 11 7.758 1.770 0.461 0.450 0.800 0.400 O 1.248 11 residues pruned to eliminate duplicates Z: 6 4.313 1.562 0.453 0.442 0.800 0.600 O 1.128 14 residues pruned to eliminate duplicates Z: 6 2.044 1.590 0.153 0.168 0.600 0.400 CB 1.244 Z: 6 4.786 1.496 0.336 0.426 1.000 0.600 N 1.156 6 residues pruned to eliminate duplicates Z: 16 10.572 1.649 0.385 0.482 1.000 0.467 CB 1.216 11 residues pruned to eliminate duplicates Z: 9 6.254 1.425 0.694 0.512 1.000 0.750 CB 0.905 9 residues pruned to eliminate duplicates Z: 12 4.314 1.511 0.292 0.313 0.818 0.364 O 1.001 8 residues pruned to eliminate duplicates Z: 7 2.409 1.420 0.398 0.194 0.833 0.500 N 0.856 Z: 7 3.512 1.360 0.419 0.313 0.833 0.333 CB 1.096 4 residues pruned to eliminate duplicates Z: 7 4.787 1.646 0.737 0.338 0.667 0.667 N 1.224 9 residues pruned to eliminate duplicates Z: 6 3.775 1.642 0.197 0.366 0.800 0.200 CB 1.240 6 residues pruned to eliminate duplicates Z: 10 8.845 1.896 0.349 0.529 0.778 0.444 CB 1.440 9 residues pruned to eliminate duplicates Z: 6 4.126 1.606 0.260 0.299 0.800 0.600 N 1.428 Z: 6 9.947 2.026 0.167 0.786 1.000 0.800 CB 1.462 6 residues pruned to eliminate duplicates Z: 6 3.491 1.698 0.346 0.100 0.800 0.400 CB 1.423 6 residues pruned to eliminate duplicates Z: 8 8.742 1.898 0.431 0.794 0.857 0.857 CB 1.097 8 residues pruned to eliminate duplicates Z: 6 8.024 1.861 0.344 0.751 1.000 1.000 CB 1.147 6 residues pruned to eliminate duplicates Z: 7 9.154 1.993 0.020 0.795 1.000 1.000 CB 1.420 7 residues pruned to eliminate duplicates Z: 9 3.541 1.612 0.439 0.289 0.625 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 8.142 1.873 0.382 0.481 1.000 0.667 CB 1.309 8 residues pruned to eliminate duplicates Z: 9 6.867 1.640 0.605 0.395 0.875 0.750 O 1.178 6 residues pruned to eliminate duplicates Z: 7 7.120 1.421 0.732 0.601 1.000 0.667 N 1.073 Z: 10 10.065 1.932 0.448 0.522 1.000 0.444 CB 1.174 Z: 6 4.633 2.195 -0.121 0.468 0.800 0.600 CB 1.387 6 residues pruned to eliminate duplicates Z: 12 6.580 1.931 0.324 0.374 0.909 0.455 CB 0.977 22 residues pruned to eliminate duplicates Z: 9 6.794 1.662 0.573 0.626 0.875 0.375 CB 0.933 Z: 9 12.114 1.901 0.538 0.812 1.000 0.750 CB 1.116 18 residues pruned to eliminate duplicates Z: 20 10.761 1.862 0.588 0.445 0.842 0.474 CB 1.049 22 residues pruned to eliminate duplicates Z: 8 17.008 2.116 0.489 0.828 1.000 0.714 CB 1.537 8 residues pruned to eliminate duplicates Z: 6 15.560 2.004 0.561 0.804 1.000 0.800 CB 1.705 6 residues pruned to eliminate duplicates Z: 11 10.151 1.811 0.540 0.536 0.800 0.400 CB 1.389 6 residues pruned to eliminate duplicates Z: 9 9.432 1.818 0.235 0.646 0.875 0.500 O 1.481 10 residues pruned to eliminate duplicates Z: 10 13.339 1.830 0.370 0.670 1.000 0.667 CB 1.516 10 residues pruned to eliminate duplicates Z: 9 7.938 1.841 0.051 0.650 0.875 0.625 CB 1.442 9 residues pruned to eliminate duplicates Z: 6 4.496 1.881 0.308 0.531 0.600 0.200 CB 1.321 6 residues pruned to eliminate duplicates Z: 10 4.243 1.828 0.192 0.241 0.778 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 9 4.591 1.853 0.463 0.317 0.750 0.375 CB 0.977 Z: 7 18.026 2.130 0.907 0.730 0.833 0.500 CB 1.768 9 residues pruned to eliminate duplicates Z: 7 17.254 1.815 1.140 0.885 1.000 0.667 N 1.310 7 residues pruned to eliminate duplicates Z: 8 12.125 1.868 0.546 0.710 0.857 0.571 N 1.530 8 residues pruned to eliminate duplicates Z: 8 10.728 1.875 0.852 0.634 0.714 0.429 N 1.442 8 residues pruned to eliminate duplicates Z: 6 12.220 1.906 1.126 0.663 0.800 0.200 N 1.449 Z: 9 18.096 2.234 0.451 0.743 1.000 0.875 CB 1.589 8 residues pruned to eliminate duplicates Z: 8 11.689 2.021 0.462 0.582 1.000 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 7 10.962 2.121 0.433 0.653 0.833 0.667 CB 1.532 7 residues pruned to eliminate duplicates Z: 8 13.419 2.218 0.470 0.690 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 13.471 2.205 0.380 0.722 1.000 1.000 CB 1.369 8 residues pruned to eliminate duplicates Z: 9 9.876 1.831 0.400 0.754 0.875 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 9 13.408 2.082 0.797 0.608 0.875 0.625 CB 1.306 Z: 6 3.159 1.198 0.219 0.829 1.000 1.000 CB 0.728 Z: 12 10.505 1.477 0.799 0.735 0.909 0.727 CB 1.061 6 residues pruned to eliminate duplicates Z: 10 7.990 1.536 0.842 0.780 1.000 0.556 CB 0.736 8 residues pruned to eliminate duplicates Z: 7 12.950 1.825 0.617 0.840 1.000 0.833 CB 1.336 7 residues pruned to eliminate duplicates Z: 11 9.907 1.654 0.581 0.600 1.000 0.700 N 1.088 12 residues pruned to eliminate duplicates Z: 8 7.006 1.692 0.207 0.811 1.000 0.857 CB 0.989 8 residues pruned to eliminate duplicates Z: 9 10.084 1.715 0.367 0.640 1.000 0.500 CB 1.335 8 residues pruned to eliminate duplicates Z: 8 10.023 1.739 0.514 0.662 1.000 0.571 CB 1.238 8 residues pruned to eliminate duplicates Z: 12 9.839 1.820 0.268 0.845 0.818 0.455 CB 1.168 13 residues pruned to eliminate duplicates Z: 12 15.230 1.868 0.214 0.902 1.000 0.818 CB 1.445 12 residues pruned to eliminate duplicates Z: 9 6.983 1.992 0.582 0.456 0.625 0.375 N 1.312 9 residues pruned to eliminate duplicates Z: 11 12.887 1.710 0.823 0.836 0.900 0.800 CB 1.087 11 residues pruned to eliminate duplicates Z: 12 14.532 1.755 0.519 0.901 1.000 0.727 N 1.173 12 residues pruned to eliminate duplicates Z: 14 8.874 1.739 0.298 0.684 0.923 0.538 CB 0.998 14 residues pruned to eliminate duplicates Z: 10 7.376 1.844 0.481 0.635 0.778 0.333 CB 1.019 9 residues pruned to eliminate duplicates Z: 14 11.109 1.734 0.417 0.839 1.000 0.692 CB 0.937 15 residues pruned to eliminate duplicates Z: 10 6.761 1.714 0.196 0.838 1.000 0.556 CB 0.822 10 residues pruned to eliminate duplicates Z: 12 12.838 1.908 0.264 0.859 1.000 0.727 CB 1.181 12 residues pruned to eliminate duplicates Z: 8 12.982 1.867 0.477 0.809 0.857 0.571 CB 1.586 8 residues pruned to eliminate duplicates Z: 9 20.104 2.057 0.859 0.820 0.875 0.750 O 1.610 23 residues pruned to eliminate duplicates Z: 11 13.469 1.975 0.776 0.565 0.800 0.400 CB 1.425 11 residues pruned to eliminate duplicates Z: 8 20.791 1.994 1.039 0.791 0.857 0.429 O 1.747 8 residues pruned to eliminate duplicates Z: 8 8.787 1.861 0.350 0.767 0.714 0.571 CB 1.461 8 residues pruned to eliminate duplicates Z: 8 16.175 2.034 0.801 0.691 0.857 0.714 CB 1.634 8 residues pruned to eliminate duplicates Z: 11 20.666 1.825 0.862 0.862 1.000 0.800 CB 1.412 10 residues pruned to eliminate duplicates Z: 10 14.464 1.810 1.084 0.792 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 14 10.972 1.842 0.524 0.507 0.846 0.615 CB 1.272 14 residues pruned to eliminate duplicates Z: 6 8.476 1.811 0.337 0.578 1.000 0.200 N 1.451 6 residues pruned to eliminate duplicates Z: 6 5.951 1.750 0.115 0.666 1.000 0.400 CB 1.169 6 residues pruned to eliminate duplicates Z: 6 5.704 1.531 0.411 0.711 0.800 0.400 CB 1.219 Z: 6 5.836 1.552 0.430 0.681 0.800 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 10 9.396 1.647 0.378 0.677 1.000 0.667 N 1.173 10 residues pruned to eliminate duplicates Z: 13 10.914 1.726 0.386 0.838 0.917 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 10 10.187 1.831 0.421 0.726 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 16 6.004 1.691 0.423 0.391 0.733 0.533 CB 0.986 10 residues pruned to eliminate duplicates Z: 15 16.366 1.758 0.461 0.840 1.000 0.571 CB 1.271 15 residues pruned to eliminate duplicates Z: 19 12.218 1.679 0.435 0.639 0.833 0.500 CB 1.259 19 residues pruned to eliminate duplicates Z: 12 10.635 1.750 0.491 0.710 0.818 0.455 N 1.241 12 residues pruned to eliminate duplicates Z: 13 7.519 1.732 0.202 0.685 0.750 0.417 CB 1.173 13 residues pruned to eliminate duplicates Z: 13 9.578 1.789 0.383 0.738 0.833 0.417 N 1.084 Z: 13 11.918 1.692 0.672 0.802 0.917 0.750 CB 1.019 26 residues pruned to eliminate duplicates Z: 9 9.653 1.743 0.680 0.645 0.750 0.500 CB 1.357 13 residues pruned to eliminate duplicates Z: 12 16.262 1.778 0.721 0.773 0.909 0.636 CB 1.384 12 residues pruned to eliminate duplicates Z: 7 6.208 1.603 0.719 0.522 0.667 0.333 O 1.350 7 residues pruned to eliminate duplicates Z: 8 3.429 1.569 0.365 0.322 0.714 0.429 O 1.031 4 residues pruned to eliminate duplicates Z: 9 8.783 1.864 0.413 0.692 0.875 0.625 N 1.131 26 residues pruned to eliminate duplicates Z: 9 7.255 1.668 0.493 0.610 0.875 0.375 O 1.060 9 residues pruned to eliminate duplicates Z: 14 5.987 1.757 0.214 0.305 0.769 0.538 CB 1.257 25 residues pruned to eliminate duplicates Z: 12 9.921 1.901 0.409 0.458 0.818 0.636 N 1.425 17 residues pruned to eliminate duplicates Z: 9 12.617 1.924 0.435 0.596 1.000 0.875 N 1.473 16 residues pruned to eliminate duplicates Z: 9 11.868 1.898 0.616 0.613 0.875 0.625 N 1.405 9 residues pruned to eliminate duplicates Z: 15 7.069 1.892 0.227 0.311 0.786 0.214 CB 1.276 15 residues pruned to eliminate duplicates Z: 6 2.142 1.934 -0.011 0.225 0.800 0.200 CB 0.863 Z: 6 3.404 1.699 0.451 0.237 0.800 0.600 CB 1.048 Z: 6 2.611 1.521 0.201 0.221 0.800 0.400 O 1.108 5 residues pruned to eliminate duplicates Z: 7 6.520 1.569 0.390 0.546 1.000 0.833 O 1.167 13 residues pruned to eliminate duplicates Z: 8 4.748 1.695 0.201 0.369 1.000 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 8.111 1.967 0.008 0.525 1.000 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 7 9.213 1.721 0.643 0.589 0.833 0.833 O 1.466 Z: 6 4.599 1.674 0.566 0.276 0.800 0.600 O 1.264 6 residues pruned to eliminate duplicates Z: 8 9.016 1.912 0.152 0.444 1.000 0.714 CB 1.638 6 residues pruned to eliminate duplicates Z: 10 9.784 1.753 0.284 0.781 0.889 0.667 CB 1.272 8 residues pruned to eliminate duplicates Z: 9 6.552 1.434 0.332 0.782 1.000 0.750 CB 0.945 11 residues pruned to eliminate duplicates Z: 9 17.436 1.891 0.674 0.831 1.000 0.750 CB 1.464 7 residues pruned to eliminate duplicates Z: 8 8.119 1.551 1.108 0.768 0.857 0.571 CB 0.863 8 residues pruned to eliminate duplicates Z: 6 5.397 1.607 0.419 0.661 1.000 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 9 4.883 1.717 0.559 0.448 0.875 0.500 CB 0.778 9 residues pruned to eliminate duplicates Z: 9 3.332 1.743 0.442 0.399 0.625 0.375 CB 0.834 Z: 6 4.266 1.490 0.170 0.428 1.000 0.600 O 1.179 Z: 9 6.388 1.844 0.237 0.247 0.875 0.500 O 1.515 9 residues pruned to eliminate duplicates Z: 9 9.399 1.623 0.402 0.759 1.000 0.875 O 1.160 8 residues pruned to eliminate duplicates Z: 9 8.561 1.668 0.274 0.660 1.000 0.750 O 1.228 9 residues pruned to eliminate duplicates Z: 6 4.569 1.760 0.269 0.623 0.800 0.600 O 1.018 6 residues pruned to eliminate duplicates Z: 13 9.889 1.805 0.396 0.539 1.000 0.667 CB 1.091 22 residues pruned to eliminate duplicates Z: 9 10.170 1.681 0.609 0.673 1.000 0.625 O 1.133 8 residues pruned to eliminate duplicates Z: 8 9.194 1.767 0.469 0.701 0.857 0.714 O 1.300 8 residues pruned to eliminate duplicates Z: 8 12.779 1.675 0.843 0.702 1.000 0.714 N 1.301 7 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 7 F: 7 G: 6 H: 8 I: 10 J: 7 K: 10 L: 6 M: 8 N: 7 O: 9 P: 7 Q: 12 R: 6 S: 23 T: 10 U: 11 V: 11 W: 14 X: 17 Y: 10 Z: 19 CC for partial structure against native data = 15.26 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.422, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.482, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.537, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2561 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 624 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.763 2.013 1.133 0.553 0.800 0.400 CB 1.331 B: 6 8.972 2.066 0.731 0.342 0.800 0.600 N 1.667 C: 10 4.487 1.668 0.163 0.232 0.778 0.222 CB 1.355 9 residues pruned to eliminate duplicates D: 6 7.425 2.093 0.154 0.870 1.000 0.800 CB 1.004 E: 8 2.846 1.545 -0.169 0.699 1.000 0.571 CB 0.699 F: 11 10.507 1.555 0.759 0.751 0.800 0.400 N 1.214 G: 9 11.589 1.847 0.560 0.566 0.875 0.375 CB 1.525 H: 7 2.765 1.649 0.187 0.476 0.667 0.500 CB 0.886 I: 8 4.011 1.691 0.513 0.325 0.714 0.429 N 1.006 J: 6 7.004 1.676 0.561 0.515 1.000 0.600 CB 1.180 K: 7 12.849 1.987 0.408 0.846 1.000 0.667 CB 1.393 7 residues pruned to eliminate duplicates L: 7 2.618 1.705 1.253 0.355 0.333 0.333 CB 0.977 M: 8 6.346 1.845 0.536 0.525 0.857 0.286 CB 0.963 N: 8 5.704 1.666 0.457 0.448 0.857 0.571 CB 1.094 O: 10 20.154 1.999 0.777 0.864 0.889 0.889 CB 1.560 9 residues pruned to eliminate duplicates P: 9 6.438 1.737 0.792 0.351 0.875 0.625 CB 0.982 Q: 6 15.263 1.848 1.024 0.749 1.000 1.000 CB 1.461 R: 6 8.777 1.934 0.274 0.707 1.000 0.800 CB 1.320 S: 7 4.895 1.730 -0.041 0.831 1.000 0.833 CB 0.905 6 residues pruned to eliminate duplicates T: 6 9.668 1.814 0.332 0.830 1.000 0.800 CB 1.346 U: 7 3.451 1.483 0.283 0.441 0.833 0.500 CB 0.943 V: 10 2.666 1.481 0.470 0.286 0.667 0.444 CB 0.779 W: 9 4.872 1.663 0.498 0.459 0.625 0.500 N 1.154 X: 17 5.424 1.714 0.178 0.194 0.750 0.188 CB 1.292 Y: 9 3.593 1.581 0.419 0.671 0.750 0.625 CB 0.645 Z: 7 4.120 1.627 0.327 0.336 0.667 0.333 CB 1.398 Z: 8 3.967 1.617 0.502 0.384 0.571 0.286 CB 1.223 Z: 6 5.778 1.832 0.472 0.577 0.800 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 6 4.774 1.821 0.341 0.667 0.600 0.400 N 1.249 7 1.622 1.167 0.403 0.624 1.000 0.500 CB 0.360 ? Z: 9 5.310 1.779 0.648 0.477 1.000 0.625 CB 0.655 8 residues pruned to eliminate duplicates Z: 8 5.975 1.797 0.175 0.866 1.000 0.857 CB 0.783 Z: 8 4.848 1.848 0.196 0.442 1.000 0.714 CB 0.879 Z: 7 6.853 1.675 0.362 0.605 0.833 0.500 O 1.332 Z: 11 5.085 1.626 0.441 0.417 0.700 0.200 CB 1.069 Z: 13 3.726 1.674 0.225 0.199 0.750 0.333 CB 1.001 Z: 8 9.727 1.804 0.264 0.895 1.000 1.000 O 1.155 Z: 7 8.771 1.813 0.629 0.856 1.000 0.833 CB 0.895 Z: 6 2.026 1.616 0.270 0.297 0.800 0.600 CB 0.693 Z: 21 5.966 1.540 0.191 0.361 0.700 0.250 CB 1.206 Z: 8 7.424 1.939 0.203 0.537 1.000 0.714 CB 1.160 Z: 14 5.744 1.527 0.573 0.362 0.769 0.385 CB 1.000 Z: 6 8.901 1.741 0.414 0.709 1.000 0.800 N 1.337 Z: 8 2.876 1.408 0.772 0.071 0.714 0.429 N 1.068 Z: 6 4.264 1.576 0.403 0.784 0.600 0.400 N 1.119 6 residues pruned to eliminate duplicates Z: 6 5.300 1.770 0.631 0.818 1.000 0.800 CB 0.623 Z: 9 8.801 1.865 0.617 0.600 0.875 0.875 CB 1.071 25 residues pruned to eliminate duplicates Z: 6 5.498 1.834 0.195 0.810 1.000 1.000 CB 0.857 Z: 6 4.531 1.447 0.220 0.657 1.000 0.600 CB 0.993 Z: 17 6.798 1.448 0.703 0.258 0.812 0.375 CB 1.119 Z: 14 6.469 1.642 0.663 0.311 0.769 0.308 N 1.053 Z: 13 5.185 1.578 0.385 0.278 0.833 0.417 CB 1.057 Z: 7 3.569 1.710 0.138 0.634 0.667 0.500 CB 0.991 Z: 6 14.806 1.858 0.956 0.737 1.000 0.800 CB 1.473 Z: 6 2.807 1.436 0.656 0.325 0.600 0.600 CA 1.066 Z: 6 3.113 1.305 0.334 0.482 0.800 0.600 CA 1.018 Z: 6 6.903 1.952 0.684 0.640 0.600 0.400 CB 1.373 6 1.683 1.699 0.412 0.143 0.400 0.400 N 1.221 ? Z: 6 3.877 1.601 0.678 0.444 0.800 0.600 CB 0.855 6 residues pruned to eliminate duplicates Z: 6 11.945 2.051 0.566 0.832 0.800 0.600 O 1.561 6 residues pruned to eliminate duplicates Z: 12 11.971 1.704 0.912 0.750 0.727 0.455 N 1.218 12 residues pruned to eliminate duplicates Z: 8 3.484 1.400 0.272 0.273 0.857 0.571 CB 1.116 Z: 6 2.575 1.438 0.571 0.337 0.600 0.400 CB 1.015 Z: 11 12.277 1.705 0.379 0.842 1.000 0.800 N 1.230 Z: 6 4.073 1.603 0.241 0.288 0.800 0.400 N 1.452 Z: 8 7.133 1.913 0.669 0.657 0.714 0.571 CB 1.022 Z: 10 5.402 1.504 0.164 0.624 0.778 0.444 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 2.800 1.568 0.395 0.292 0.600 0.600 O 1.205 Z: 8 4.898 1.744 0.447 0.372 0.714 0.286 N 1.178 Z: 9 9.173 1.270 1.165 0.742 0.875 0.500 O 1.085 Z: 11 10.488 1.821 0.359 0.812 1.000 0.900 CB 1.021 10 residues pruned to eliminate duplicates 6 1.416 1.418 0.977 0.479 0.600 0.600 CB 0.384 ? Z: 9 3.777 1.475 0.441 0.339 0.750 0.500 CB 0.999 Z: 10 4.366 1.667 0.261 0.337 0.667 0.333 CB 1.241 Z: 6 8.138 1.709 0.433 0.578 1.000 0.600 N 1.378 Z: 6 2.551 1.640 0.305 0.480 0.400 0.400 CB 1.359 7 residues pruned to eliminate duplicates Z: 9 2.043 1.487 0.136 0.323 0.750 0.500 CB 0.693 Z: 8 4.846 1.865 0.388 0.468 1.000 0.714 CB 0.731 Z: 12 4.940 1.760 0.094 0.472 0.727 0.727 CB 1.095 7 residues pruned to eliminate duplicates Z: 10 2.741 1.373 0.402 0.424 0.778 0.667 CB 0.660 Z: 12 5.563 1.592 0.391 0.500 0.636 0.545 CB 1.191 6 0.338 1.503 0.084 0.333 0.600 0.400 CB 0.185 ? Z: 14 4.120 1.625 0.358 0.205 0.692 0.385 CB 1.060 Z: 8 6.219 1.804 0.227 0.504 0.857 0.429 O 1.234 Z: 6 9.541 1.689 0.689 0.543 1.000 0.600 N 1.433 Z: 6 5.247 1.435 0.618 0.690 1.000 0.600 CB 0.849 Z: 8 4.555 1.630 1.121 0.292 0.714 0.286 CB 0.880 Z: 8 4.772 1.546 0.264 0.439 0.857 0.429 CB 1.147 Z: 10 4.407 1.520 0.254 0.217 1.000 0.667 CB 1.074 Z: 9 2.171 1.316 0.446 0.301 0.500 0.375 O 1.006 Z: 7 2.762 1.523 0.322 0.449 0.833 0.500 CB 0.708 Z: 6 3.704 1.612 0.160 0.562 0.800 0.200 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 3.834 1.800 -0.122 0.440 0.800 0.400 O 1.444 Z: 14 5.806 1.623 0.290 0.390 0.846 0.385 CB 1.021 Z: 11 8.558 1.699 0.453 0.668 0.900 0.500 N 1.043 Z: 6 2.069 1.636 0.103 0.356 0.600 0.400 CB 0.998 6 1.760 1.651 0.391 0.455 0.600 0.600 CB 0.598 ? Z: 10 6.854 1.597 0.277 0.561 0.889 0.667 CB 1.188 15 residues pruned to eliminate duplicates Z: 6 2.394 1.471 0.164 0.304 0.600 0.400 CB 1.296 Z: 11 4.853 1.781 0.469 0.259 0.600 0.500 N 1.288 Z: 9 3.025 1.371 0.278 0.334 0.750 0.500 CB 0.976 Z: 6 3.919 1.580 0.286 0.534 0.800 0.600 N 1.043 Z: 8 5.246 1.329 0.770 0.664 0.714 0.571 O 1.014 Z: 8 6.132 1.864 0.144 0.673 0.857 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 11 3.192 1.728 0.355 0.218 0.500 0.300 CB 1.200 Z: 6 2.134 1.571 0.191 0.294 0.600 0.400 N 1.071 Z: 7 7.042 1.804 0.717 0.533 1.000 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 8 7.694 1.738 0.873 0.335 0.714 0.286 CB 1.498 Z: 7 2.282 1.679 0.138 0.339 0.667 0.667 CB 0.871 Z: 8 9.121 2.000 0.497 0.859 1.000 0.857 O 0.847 8 residues pruned to eliminate duplicates Z: 9 3.770 1.546 0.470 0.382 0.750 0.625 CB 0.888 Z: 13 3.069 1.274 0.295 0.166 0.917 0.500 CB 0.880 Z: 8 4.199 1.571 0.558 0.371 0.857 0.571 CB 0.868 22 residues pruned to eliminate duplicates Z: 6 2.649 1.225 0.335 0.298 1.000 0.600 CB 0.909 Z: 6 2.886 1.696 0.259 0.196 0.800 0.400 CB 1.086 Z: 9 2.442 1.623 0.623 0.378 0.625 0.250 CB 0.598 Z: 9 3.167 1.584 0.444 0.291 0.750 0.375 CB 0.826 Z: 8 3.159 1.793 -0.231 0.287 0.857 0.429 CB 1.284 6 1.635 1.257 0.346 0.460 0.600 0.600 CB 0.750 ? Z: 10 6.600 1.466 0.662 0.436 0.778 0.556 N 1.240 Z: 12 3.650 1.540 0.331 0.291 0.636 0.364 CB 1.068 Z: 7 3.509 1.339 0.717 0.288 0.667 0.333 O 1.186 6 1.149 1.189 0.052 0.691 1.000 0.800 CB 0.345 ? Z: 6 2.297 1.413 0.506 0.610 0.800 0.800 N 0.544 Z: 8 2.623 1.576 0.551 0.349 0.571 0.286 CB 0.836 7 1.543 1.216 0.773 0.382 0.500 0.333 O 0.662 ? Z: 6 4.163 1.541 0.822 0.297 0.800 0.400 CB 1.040 Z: 10 5.331 1.510 0.165 0.462 0.889 0.444 O 1.182 Z: 6 6.497 1.231 0.764 0.813 1.000 0.800 CB 1.019 6 1.181 1.489 0.523 0.100 0.400 0.200 O 0.970 ? Z: 8 3.947 1.546 0.362 0.481 0.714 0.714 CB 1.011 Z: 6 5.412 1.546 0.811 0.632 0.800 0.800 CB 0.955 Z: 8 3.746 1.620 0.373 0.413 0.571 0.571 CB 1.220 Z: 7 2.993 1.637 0.019 0.705 0.833 0.667 CB 0.730 7 residues pruned to eliminate duplicates 6 1.369 1.285 -0.248 0.408 0.800 0.400 CB 0.871 ? Z: 6 2.874 1.296 0.614 0.445 0.800 0.400 CB 0.813 Z: 8 5.289 1.823 0.074 0.478 0.857 0.714 CB 1.217 Z: 14 6.008 1.667 0.214 0.286 0.769 0.462 CB 1.361 7 1.547 1.229 0.322 0.261 0.667 0.333 N 0.767 ? Z: 7 9.073 1.791 0.333 0.834 1.000 0.833 CB 1.163 Z: 7 3.182 1.631 0.422 0.207 0.667 0.500 CB 1.188 7 residues pruned to eliminate duplicates Z: 13 3.928 1.582 0.346 0.316 0.750 0.500 CB 0.869 Z: 9 4.858 1.601 0.245 0.424 0.750 0.250 CB 1.245 Z: 7 2.885 1.571 0.471 0.234 0.667 0.500 CB 1.042 Z: 6 2.661 1.391 -0.052 0.455 0.800 0.600 CB 1.182 Z: 9 3.976 1.517 0.341 0.324 0.750 0.375 CB 1.118 Z: 8 4.359 1.714 0.167 0.430 0.714 0.571 CB 1.240 Z: 9 5.077 1.559 0.377 0.368 0.875 0.500 CB 1.100 Z: 9 3.479 1.561 0.188 0.384 0.875 0.500 CB 0.858 Z: 7 3.546 1.640 0.662 0.256 0.667 0.500 N 1.053 Z: 6 3.722 1.573 0.075 0.421 1.000 0.600 CB 1.069 8 1.588 1.325 -0.156 0.210 0.714 0.286 CB 1.058 ? Z: 14 4.737 1.661 0.359 0.208 0.692 0.308 CB 1.188 Z: 7 3.432 1.502 1.069 0.392 0.500 0.500 N 1.011 Z: 6 2.352 1.329 0.154 0.442 0.800 0.400 CB 0.910 Z: 7 3.691 1.568 0.360 0.369 0.833 0.833 CB 0.976 Z: 11 3.996 1.524 0.135 0.411 0.800 0.600 CB 1.003 Z: 7 3.518 1.807 0.726 0.220 0.500 0.333 CB 1.279 4 residues pruned to eliminate duplicates 6 1.235 1.691 0.297 0.187 0.400 0.400 CB 0.916 ? 6 1.604 1.194 0.299 0.290 0.600 0.600 N 0.975 ? 8 0.751 1.619 -0.321 0.214 0.571 0.286 CB 0.633 ? Z: 7 5.914 1.273 0.569 0.722 1.000 0.667 N 0.989 Z: 7 3.548 1.291 0.525 0.329 0.833 0.667 O 1.065 Z: 8 2.662 1.431 0.021 0.428 0.714 0.571 CB 1.039 Z: 9 4.698 1.449 0.650 0.379 0.750 0.625 O 1.054 Z: 6 3.441 1.352 0.316 0.551 1.000 0.400 CB 0.823 Z: 6 4.273 1.687 -0.236 0.572 1.000 0.400 C 1.382 Z: 6 5.078 1.495 0.460 0.400 1.000 0.400 O 1.156 Z: 7 3.815 1.715 0.904 0.268 0.667 0.667 CB 0.931 Z: 7 4.259 1.448 0.706 0.323 0.667 0.500 CB 1.283 7 1.425 1.366 -0.055 0.221 0.667 0.167 CB 0.937 ? Z: 15 5.560 1.746 0.287 0.209 0.714 0.286 CB 1.306 6 0.986 1.533 0.182 0.353 0.800 0.400 CB 0.356 ? Z: 6 2.761 1.512 -0.211 0.568 1.000 0.400 CB 0.969 Z: 18 7.397 1.690 0.465 0.323 0.706 0.294 N 1.248 Z: 7 6.804 1.360 0.653 0.761 0.833 0.667 O 1.176 Z: 6 2.924 1.402 0.643 0.299 0.800 0.600 C 0.889 Z: 10 3.505 1.527 0.640 0.228 0.556 0.333 N 1.154 Z: 6 2.002 1.157 0.277 0.456 0.800 0.400 CB 0.792 6 1.564 1.011 -0.041 0.410 0.800 0.400 CB 0.990 ? Z: 10 8.204 1.595 0.798 0.690 0.889 0.778 CB 0.901 Z: 10 4.955 1.416 0.297 0.374 0.889 0.556 CB 1.158 4 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.605 1.767 0.769 0.788 0.833 0.667 CB 1.169 Z: 6 2.927 1.620 0.359 0.668 0.800 0.400 CB 0.637 6 residues pruned to eliminate duplicates Z: 13 7.427 1.628 0.787 0.343 0.667 0.250 CB 1.311 11 residues pruned to eliminate duplicates Z: 7 4.280 1.304 0.283 0.484 1.000 0.333 N 1.062 6 residues pruned to eliminate duplicates Z: 6 4.466 1.460 0.467 0.464 1.000 0.600 N 0.968 Z: 6 3.658 1.287 0.638 0.540 1.000 0.600 N 0.747 9 residues pruned to eliminate duplicates Z: 7 3.723 1.308 0.820 0.300 0.833 0.333 O 0.958 8 residues pruned to eliminate duplicates Z: 6 4.555 1.629 0.522 0.471 0.800 0.400 CB 1.057 14 residues pruned to eliminate duplicates Z: 7 6.386 1.940 -0.154 0.731 1.000 1.000 CB 1.291 7 residues pruned to eliminate duplicates Z: 7 7.270 1.979 -0.078 0.796 1.000 1.000 CB 1.255 18 residues pruned to eliminate duplicates Z: 7 7.747 1.973 -0.061 0.812 1.000 1.000 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 6.412 1.766 0.597 0.424 1.000 1.000 CB 1.100 Z: 7 5.645 1.623 0.564 0.394 0.833 0.667 CB 1.218 6 residues pruned to eliminate duplicates Z: 7 8.554 1.587 0.595 0.521 1.000 0.667 N 1.352 Z: 6 5.171 1.392 0.811 0.604 0.800 0.200 CB 1.039 6 residues pruned to eliminate duplicates Z: 11 7.757 1.740 0.671 0.471 0.800 0.300 N 1.086 20 residues pruned to eliminate duplicates Z: 9 8.597 1.706 0.327 0.681 0.875 0.625 O 1.299 15 residues pruned to eliminate duplicates Z: 10 10.825 1.937 0.718 0.417 0.889 0.444 N 1.330 10 residues pruned to eliminate duplicates Z: 10 5.284 1.718 0.261 0.413 0.778 0.333 N 1.145 10 residues pruned to eliminate duplicates Z: 11 9.734 1.678 0.596 0.452 1.000 0.400 CB 1.208 11 residues pruned to eliminate duplicates Z: 9 9.596 1.860 0.513 0.646 0.875 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 6 7.691 2.003 0.796 0.337 0.800 0.200 CB 1.427 Z: 9 8.858 1.955 0.544 0.556 0.625 0.375 CB 1.572 13 residues pruned to eliminate duplicates Z: 10 15.697 1.609 1.080 0.802 1.000 0.667 CB 1.202 8 residues pruned to eliminate duplicates Z: 7 19.499 2.215 0.632 0.845 1.000 0.667 CB 1.637 8 residues pruned to eliminate duplicates Z: 7 17.672 2.122 0.730 0.888 1.000 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 12 8.055 1.861 0.405 0.540 0.818 0.636 CB 1.092 Z: 7 7.057 1.896 0.356 0.454 0.833 0.667 CB 1.409 7 residues pruned to eliminate duplicates Z: 8 12.984 2.089 0.710 0.546 1.000 0.429 CB 1.314 11 residues pruned to eliminate duplicates Z: 8 8.450 1.986 0.547 0.728 1.000 0.571 CB 0.846 8 residues pruned to eliminate duplicates Z: 9 12.154 2.167 0.459 0.613 1.000 0.625 CB 1.221 9 residues pruned to eliminate duplicates Z: 8 11.813 2.145 0.679 0.600 1.000 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 9 9.881 1.956 0.501 0.624 1.000 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 5.118 1.586 0.197 0.303 0.900 0.300 O 1.180 Z: 7 5.888 1.630 0.199 0.735 0.833 0.833 CB 1.195 7 residues pruned to eliminate duplicates Z: 6 5.039 1.632 0.017 0.827 1.000 0.600 N 1.023 6 residues pruned to eliminate duplicates Z: 11 7.684 1.682 0.351 0.516 0.900 0.200 CB 1.169 10 residues pruned to eliminate duplicates Z: 9 5.285 1.507 0.235 0.639 1.000 0.250 CB 0.881 9 residues pruned to eliminate duplicates Z: 7 11.221 1.984 0.270 0.787 1.000 0.500 CB 1.413 5 residues pruned to eliminate duplicates Z: 13 13.894 1.796 0.437 0.912 1.000 0.833 N 1.100 13 residues pruned to eliminate duplicates Z: 15 12.211 1.766 0.463 0.671 1.000 0.571 N 1.078 15 residues pruned to eliminate duplicates Z: 10 8.187 1.880 0.442 0.708 0.778 0.667 N 1.071 10 residues pruned to eliminate duplicates Z: 13 8.501 1.750 0.496 0.554 0.750 0.333 N 1.186 13 residues pruned to eliminate duplicates Z: 14 10.549 1.815 0.364 0.828 0.923 0.615 CB 0.964 14 residues pruned to eliminate duplicates Z: 13 8.288 1.829 0.430 0.730 0.833 0.500 CB 0.892 13 residues pruned to eliminate duplicates Z: 12 9.767 1.866 0.240 0.760 0.818 0.545 N 1.235 12 residues pruned to eliminate duplicates Z: 11 10.970 1.864 0.305 0.781 1.000 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 13 10.747 1.839 0.239 0.853 0.833 0.667 CB 1.207 13 residues pruned to eliminate duplicates Z: 6 8.857 1.754 0.268 0.797 1.000 0.800 O 1.374 Z: 18 13.796 1.641 0.435 0.740 0.941 0.529 CB 1.217 21 residues pruned to eliminate duplicates Z: 8 3.580 1.578 0.517 0.696 0.714 0.714 CB 0.661 8 residues pruned to eliminate duplicates Z: 11 5.897 1.753 0.169 0.398 0.900 0.300 CB 1.125 11 residues pruned to eliminate duplicates Z: 8 3.839 1.395 0.729 0.331 0.714 0.429 O 1.014 8 residues pruned to eliminate duplicates Z: 7 5.388 1.403 1.030 0.543 0.833 0.667 O 0.888 7 residues pruned to eliminate duplicates Z: 12 13.132 1.785 0.535 0.789 1.000 0.455 CB 1.121 12 residues pruned to eliminate duplicates Z: 17 9.473 1.691 0.437 0.428 0.750 0.500 N 1.401 17 residues pruned to eliminate duplicates Z: 14 8.572 1.814 0.633 0.628 0.692 0.538 CB 1.028 14 residues pruned to eliminate duplicates Z: 10 13.150 1.968 0.410 0.706 0.889 0.444 N 1.473 10 residues pruned to eliminate duplicates Z: 7 10.537 2.117 0.384 0.730 0.833 0.500 CB 1.432 7 residues pruned to eliminate duplicates Z: 11 8.812 1.709 0.420 0.549 0.800 0.400 N 1.368 11 residues pruned to eliminate duplicates Z: 8 12.980 2.019 0.368 0.844 0.857 0.714 CB 1.543 8 residues pruned to eliminate duplicates Z: 12 5.526 1.667 0.704 0.322 0.545 0.000 N 1.308 7 residues pruned to eliminate duplicates Z: 17 15.837 1.662 0.579 0.883 0.938 0.812 CB 1.163 20 residues pruned to eliminate duplicates Z: 14 11.513 1.690 0.736 0.802 0.769 0.385 CB 1.087 14 residues pruned to eliminate duplicates Z: 9 3.125 1.643 0.162 0.172 0.750 0.250 N 1.148 8 residues pruned to eliminate duplicates Z: 10 8.847 1.746 0.510 0.722 0.889 0.556 N 1.030 12 residues pruned to eliminate duplicates Z: 9 7.747 1.804 0.425 0.692 0.875 0.500 N 1.021 9 residues pruned to eliminate duplicates Z: 12 7.157 1.786 0.230 0.408 0.909 0.455 N 1.189 13 residues pruned to eliminate duplicates Z: 9 6.037 1.942 0.454 0.517 0.750 0.500 CB 0.992 9 residues pruned to eliminate duplicates Z: 11 9.868 1.878 0.185 0.505 1.000 0.700 CB 1.395 12 residues pruned to eliminate duplicates Z: 7 6.095 1.637 0.428 0.466 0.833 0.833 N 1.322 Z: 7 8.432 1.808 0.639 0.553 1.000 0.667 CB 1.104 8 residues pruned to eliminate duplicates Z: 8 9.977 1.793 0.939 0.486 0.857 0.571 CB 1.284 12 residues pruned to eliminate duplicates Z: 7 11.798 1.761 0.402 0.787 1.000 0.833 CB 1.515 11 residues pruned to eliminate duplicates Z: 7 8.190 1.755 0.255 0.856 1.000 1.000 CB 1.119 7 residues pruned to eliminate duplicates Z: 11 6.683 1.798 0.615 0.502 0.600 0.400 CB 1.211 9 residues pruned to eliminate duplicates Z: 11 13.235 1.734 0.786 0.740 0.900 0.400 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 7.795 1.668 0.753 0.854 1.000 0.714 CB 0.744 9 residues pruned to eliminate duplicates Z: 8 5.514 1.547 0.386 0.732 1.000 0.571 CB 0.789 8 residues pruned to eliminate duplicates Z: 10 3.678 1.684 0.366 0.351 0.778 0.778 CB 0.806 10 residues pruned to eliminate duplicates Z: 6 5.735 1.800 0.433 0.520 0.800 0.400 CB 1.219 18 residues pruned to eliminate duplicates Z: 11 9.060 1.756 0.302 0.629 1.000 0.900 CB 1.110 13 residues pruned to eliminate duplicates Z: 11 11.872 1.757 0.659 0.622 0.900 0.700 O 1.275 10 residues pruned to eliminate duplicates Z: 8 3.552 1.668 0.465 0.469 0.571 0.571 O 0.992 8 residues pruned to eliminate duplicates Z: 11 15.860 2.007 0.524 0.642 0.900 0.700 CB 1.596 13 residues pruned to eliminate duplicates Z: 9 12.133 1.763 0.497 0.696 1.000 0.625 O 1.358 9 residues pruned to eliminate duplicates Z: 10 5.496 1.727 0.677 0.382 0.667 0.222 CB 1.076 9 residues pruned to eliminate duplicates Z: 8 11.349 1.855 0.377 0.790 1.000 0.857 O 1.301 8 residues pruned to eliminate duplicates Z: 8 9.555 1.801 0.816 0.368 0.857 0.143 N 1.484 9 residues pruned to eliminate duplicates Z: 9 10.878 1.775 0.577 0.664 0.875 0.375 O 1.349 9 residues pruned to eliminate duplicates Z: 14 5.310 1.534 0.281 0.487 0.769 0.308 CB 0.988 5 residues pruned to eliminate duplicates Z: 9 4.868 1.811 -0.004 0.429 0.750 0.250 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 8.619 1.619 0.674 0.579 1.000 0.571 N 1.113 8 residues pruned to eliminate duplicates Z: 7 5.360 2.013 0.141 0.420 0.667 0.500 N 1.553 8 residues pruned to eliminate duplicates Z: 8 4.205 1.672 0.020 0.699 0.857 0.429 CB 0.907 8 residues pruned to eliminate duplicates Z: 8 6.896 2.016 0.307 0.589 0.714 0.429 CB 1.272 8 residues pruned to eliminate duplicates Z: 10 5.914 1.599 0.421 0.616 0.778 0.667 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 7.669 1.688 0.216 0.550 1.000 0.300 CB 1.125 24 residues pruned to eliminate duplicates Z: 7 5.046 1.935 0.395 0.313 0.833 0.500 CB 1.127 Z: 10 16.827 2.079 0.630 0.838 0.889 0.667 CB 1.392 10 residues pruned to eliminate duplicates Z: 11 22.809 1.980 0.965 0.783 0.900 0.700 O 1.605 13 residues pruned to eliminate duplicates Z: 11 22.392 1.981 0.887 0.872 1.000 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 11 12.515 1.931 0.837 0.599 0.800 0.500 N 1.269 11 residues pruned to eliminate duplicates Z: 15 11.419 1.707 0.569 0.512 0.929 0.429 CB 1.213 17 residues pruned to eliminate duplicates Z: 10 19.590 2.069 0.826 0.860 0.889 0.778 CB 1.430 15 residues pruned to eliminate duplicates Z: 12 12.208 1.804 0.820 0.740 0.727 0.545 CB 1.243 12 residues pruned to eliminate duplicates Z: 11 10.150 2.024 0.411 0.539 0.800 0.600 CB 1.352 8 residues pruned to eliminate duplicates Z: 11 13.831 1.865 0.741 0.763 0.800 0.500 N 1.334 11 residues pruned to eliminate duplicates Z: 18 13.687 1.901 0.502 0.582 0.765 0.412 CB 1.406 13 residues pruned to eliminate duplicates Z: 10 9.880 1.792 0.595 0.593 0.778 0.111 N 1.355 10 residues pruned to eliminate duplicates Z: 16 6.354 1.693 0.480 0.234 0.733 0.267 CB 1.217 16 residues pruned to eliminate duplicates Z: 17 5.762 1.777 0.241 0.303 0.750 0.250 CB 1.085 15 residues pruned to eliminate duplicates 256 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 6 E: 6 F: 9 G: 6 H: 7 I: 7 J: 7 K: 10 L: 8 M: 7 N: 9 O: 7 P: 7 Q: 9 R: 12 S: 14 T: 6 U: 22 V: 11 W: 10 X: 12 Y: 20 Z: 14 Z: 8 CC for partial structure against native data = 14.39 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.429, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.540, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2583 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.859 1.928 0.368 0.441 0.833 0.500 N 1.353 B: 7 5.696 1.774 0.436 0.768 0.667 0.500 CB 1.080 C: 6 10.747 1.975 0.281 0.863 1.000 0.800 CB 1.395 D: 10 3.704 1.653 0.504 0.336 0.667 0.333 CB 0.892 E: 7 9.689 1.862 0.940 0.642 0.833 0.833 CB 1.151 F: 6 5.170 1.595 0.584 0.590 0.800 0.400 CB 1.049 G: 9 6.765 1.837 0.248 0.508 0.750 0.250 CB 1.380 H: 10 8.717 1.730 0.621 0.670 0.778 0.333 CB 1.139 I: 7 4.361 1.704 0.276 0.367 0.667 0.333 CB 1.417 J: 11 4.958 1.762 0.362 0.231 0.700 0.400 N 1.277 K: 6 8.064 1.774 0.889 0.566 0.800 0.600 CB 1.262 L: 9 3.599 1.670 0.303 0.332 0.500 0.375 CB 1.406 M: 19 4.920 1.547 0.424 0.262 0.778 0.333 N 0.889 N: 6 2.671 1.632 0.432 0.363 0.800 0.400 CB 0.740 O: 6 6.274 1.838 0.044 0.842 1.000 0.800 CB 1.090 P: 11 15.008 1.829 0.761 0.749 0.900 0.700 O 1.311 Q: 6 2.105 1.655 -0.047 0.165 0.800 0.400 N 1.122 R: 6 3.069 1.495 0.320 0.479 0.600 0.400 O 1.185 S: 6 13.407 2.035 0.493 0.762 1.000 0.600 CB 1.563 9 residues pruned to eliminate duplicates T: 6 11.108 1.945 0.743 0.847 1.000 0.800 CB 1.088 U: 6 3.644 1.602 0.347 0.783 0.800 0.600 CB 0.736 V: 11 3.274 1.610 0.421 0.226 0.600 0.300 CB 1.039 W: 8 3.841 1.427 0.341 0.345 0.857 0.571 CB 1.047 X: 8 4.784 1.778 0.133 0.392 0.714 0.714 O 1.408 Y: 9 7.808 1.762 0.719 0.312 0.750 0.500 CA 1.497 Z: 8 7.785 1.923 0.418 0.465 0.714 0.429 CB 1.565 Z: 12 3.361 1.451 0.306 0.385 0.727 0.182 CB 0.831 6 1.172 1.625 0.055 0.194 0.400 0.200 CB 1.101 ? Z: 10 5.762 1.763 0.354 0.525 0.778 0.556 CB 1.009 Z: 7 7.479 1.633 0.466 0.752 0.833 0.667 N 1.223 Z: 7 6.510 1.566 0.437 0.758 0.833 0.667 CB 1.126 Z: 6 6.383 1.934 -0.052 0.805 1.000 0.800 CB 1.193 6 residues pruned to eliminate duplicates Z: 8 5.310 1.464 0.695 0.667 0.571 0.286 O 1.213 Z: 9 5.668 1.787 0.361 0.404 0.750 0.375 CB 1.215 Z: 7 5.097 1.272 0.561 0.642 1.000 0.667 O 0.918 Z: 6 11.024 2.024 0.576 0.650 1.000 0.800 CB 1.344 14 residues pruned to eliminate duplicates Z: 14 10.287 1.709 0.359 0.812 0.846 0.538 CB 1.106 Z: 6 5.457 1.794 0.462 0.646 0.800 0.400 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 4.521 1.625 0.535 0.755 0.600 0.600 CB 1.077 Z: 6 4.687 2.041 0.180 0.387 0.800 0.600 CB 1.225 Z: 7 3.935 1.912 -0.094 0.655 0.667 0.667 CB 1.205 Z: 11 7.926 1.617 0.726 0.529 0.900 0.400 CB 0.969 10 residues pruned to eliminate duplicates Z: 10 7.711 1.857 0.124 0.757 1.000 0.778 CB 0.979 Z: 7 4.542 1.653 0.428 0.539 0.833 0.500 CB 0.907 Z: 8 3.056 1.711 0.061 0.202 0.714 0.714 N 1.268 8 residues pruned to eliminate duplicates Z: 7 6.011 1.721 0.100 0.511 1.000 0.667 CB 1.283 Z: 7 4.874 1.624 0.406 0.389 0.833 0.667 CB 1.176 Z: 6 3.324 1.571 0.191 0.275 0.800 0.400 CB 1.282 6 1.953 1.295 0.222 0.381 0.800 0.400 CB 0.784 ? Z: 7 3.718 1.689 0.090 0.489 1.000 0.500 CB 0.834 7 residues pruned to eliminate duplicates Z: 7 5.954 1.580 0.123 0.631 1.000 0.667 CB 1.211 Z: 6 19.241 2.065 1.067 0.848 1.000 1.000 O 1.496 10 residues pruned to eliminate duplicates Z: 10 6.020 1.713 0.378 0.457 0.778 0.556 CB 1.142 8 residues pruned to eliminate duplicates Z: 8 5.777 1.775 0.305 0.393 0.857 0.429 O 1.231 8 residues pruned to eliminate duplicates Z: 6 2.780 1.554 0.318 0.285 0.600 0.200 CB 1.289 Z: 7 4.002 1.636 0.059 0.465 0.833 0.500 O 1.173 Z: 7 3.107 1.507 0.405 0.475 0.500 0.333 N 1.229 Z: 13 10.002 1.734 0.262 0.866 0.833 0.667 CB 1.159 Z: 7 3.609 1.757 0.159 0.356 0.833 0.333 CB 1.015 Z: 7 6.155 1.630 0.415 0.358 1.000 0.167 CB 1.270 Z: 17 8.994 1.778 0.295 0.391 0.750 0.562 N 1.462 Z: 9 2.789 1.420 0.196 0.242 0.750 0.375 CB 1.043 Z: 6 3.069 1.762 0.154 0.276 0.800 0.400 CB 1.088 Z: 7 3.924 1.338 0.443 0.248 1.000 0.500 C 1.109 Z: 10 10.208 1.794 0.336 0.860 1.000 0.889 CB 1.044 Z: 7 2.781 1.537 0.620 0.249 0.500 0.500 N 1.217 Z: 7 2.721 1.284 0.674 0.545 0.667 0.500 CB 0.742 Z: 7 6.435 1.298 0.668 0.877 0.833 0.667 N 1.058 7 residues pruned to eliminate duplicates Z: 6 4.729 1.729 0.529 0.815 1.000 0.800 N 0.609 Z: 6 3.369 1.493 0.402 0.476 0.800 0.400 CB 0.923 Z: 7 6.208 1.767 0.383 0.785 0.833 0.667 CB 0.969 12 residues pruned to eliminate duplicates Z: 8 5.797 1.421 0.512 0.788 0.857 0.857 N 0.923 Z: 7 3.729 1.597 0.482 0.377 0.833 0.333 CB 0.881 7 residues pruned to eliminate duplicates Z: 15 17.385 1.707 0.820 0.885 1.000 0.786 CB 1.080 14 residues pruned to eliminate duplicates Z: 8 2.435 1.435 0.231 0.271 0.571 0.429 CB 1.182 Z: 9 7.452 1.781 0.560 0.487 0.875 0.375 CB 1.098 7 residues pruned to eliminate duplicates Z: 6 7.324 1.704 0.455 0.817 0.800 0.600 N 1.254 10 residues pruned to eliminate duplicates Z: 6 4.136 1.207 0.498 0.820 1.000 0.800 CB 0.775 Z: 8 8.097 1.987 0.421 0.744 0.857 0.571 CB 1.017 7 residues pruned to eliminate duplicates Z: 6 2.361 1.443 0.385 0.493 1.000 0.600 CB 0.532 Z: 6 2.659 1.558 0.502 0.201 0.600 0.400 CB 1.207 Z: 11 2.891 1.434 -0.012 0.230 0.900 0.600 CB 0.982 Z: 9 4.199 1.460 0.352 0.340 0.750 0.375 N 1.194 Z: 8 6.076 1.679 0.817 0.326 0.714 0.429 CB 1.277 Z: 6 2.378 1.361 0.161 0.402 0.800 0.600 CB 0.933 7 1.765 1.180 0.530 0.250 0.833 0.500 O 0.639 ? Z: 7 4.332 1.422 0.396 0.485 1.000 0.833 N 0.905 Z: 10 3.230 1.601 -0.202 0.550 1.000 0.444 CB 0.802 Z: 6 2.844 1.517 0.684 0.298 0.600 0.400 O 1.039 Z: 7 7.065 1.428 0.587 0.761 1.000 0.333 N 1.009 Z: 14 4.561 1.451 0.429 0.315 0.769 0.692 N 0.974 Z: 6 3.183 1.385 0.361 0.285 1.000 0.400 CB 0.961 Z: 7 2.622 1.566 0.449 0.270 0.667 0.333 CB 0.919 Z: 8 3.902 1.824 -0.091 0.369 0.857 0.286 CB 1.195 10 1.814 1.457 0.317 0.163 0.667 0.444 N 0.713 ? Z: 8 16.285 1.870 0.845 0.888 1.000 1.000 O 1.285 6 residues pruned to eliminate duplicates Z: 17 6.274 1.654 0.433 0.366 0.812 0.500 CB 0.941 Z: 6 2.002 1.479 0.075 0.315 0.800 0.400 CB 0.863 Z: 8 3.163 1.694 -0.053 0.357 0.857 0.571 CB 1.015 20 residues pruned to eliminate duplicates 6 1.366 1.224 0.416 0.300 0.600 0.400 C 0.734 ? 7 1.713 1.560 0.390 0.109 0.500 0.167 CB 1.060 ? Z: 6 3.111 1.546 0.576 0.439 0.800 0.400 CB 0.760 6 residues pruned to eliminate duplicates Z: 14 10.820 1.651 0.576 0.539 0.923 0.615 N 1.203 Z: 10 4.048 1.607 0.703 0.221 0.667 0.333 N 1.025 6 residues pruned to eliminate duplicates Z: 6 2.202 1.359 0.266 0.518 0.800 0.400 CB 0.703 Z: 6 3.783 1.723 0.428 0.228 0.600 0.400 CB 1.574 Z: 6 3.955 1.408 0.472 0.508 0.800 0.400 O 1.059 Z: 7 7.942 2.054 0.268 0.768 0.833 0.833 CB 1.178 13 residues pruned to eliminate duplicates 7 1.801 1.146 0.901 0.290 0.667 0.333 CB 0.640 ? 6 1.496 1.327 0.538 0.700 0.800 0.600 CB 0.341 ? Z: 12 3.249 1.202 0.104 0.493 0.818 0.545 N 0.909 18 residues pruned to eliminate duplicates Z: 6 5.323 1.494 0.580 0.467 0.800 0.600 N 1.303 Z: 11 5.248 1.834 0.080 0.398 0.700 0.400 CB 1.332 11 residues pruned to eliminate duplicates Z: 7 4.657 1.470 1.408 0.712 0.833 0.667 CB 0.532 Z: 6 7.179 1.946 0.093 0.665 1.000 1.000 CB 1.296 6 residues pruned to eliminate duplicates Z: 12 4.533 1.440 0.628 0.264 0.727 0.182 CB 1.049 Z: 6 2.246 1.417 -0.130 0.382 1.000 0.600 N 0.923 6 residues pruned to eliminate duplicates Z: 11 4.195 1.771 0.027 0.268 0.800 0.200 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 3.487 1.556 0.448 0.051 0.700 0.500 N 1.269 Z: 8 2.416 1.490 0.765 0.209 0.571 0.286 CB 0.857 Z: 7 2.343 1.620 0.164 0.249 0.667 0.500 CB 1.017 Z: 6 4.043 1.722 0.351 0.503 0.800 0.600 CB 0.969 Z: 7 6.517 1.538 0.552 0.620 1.000 0.667 CB 0.995 Z: 12 3.402 1.456 0.074 0.337 0.818 0.455 CB 0.958 8 residues pruned to eliminate duplicates Z: 6 4.532 1.378 0.510 0.683 0.800 0.400 N 1.029 Z: 9 3.072 1.446 0.364 0.427 0.625 0.500 N 0.950 Z: 10 4.545 1.665 0.260 0.344 0.778 0.556 N 1.100 7 residues pruned to eliminate duplicates Z: 7 2.583 1.440 0.136 0.479 0.833 0.333 CB 0.790 Z: 19 9.282 1.624 0.558 0.615 0.778 0.556 CB 0.997 22 residues pruned to eliminate duplicates Z: 10 3.616 1.564 0.450 0.443 0.778 0.667 CB 0.725 Z: 6 5.033 1.601 0.174 0.529 0.800 0.600 N 1.455 Z: 6 3.030 1.299 0.547 0.292 0.800 0.800 N 1.065 Z: 6 6.927 1.478 0.587 0.857 1.000 1.000 CB 0.973 Z: 8 2.269 1.511 0.347 0.152 0.714 0.143 CB 0.904 Z: 8 2.684 1.501 0.611 0.152 0.571 0.286 CB 1.127 6 1.938 1.479 0.226 0.462 0.600 0.600 CB 0.828 ? Z: 6 2.428 1.701 0.242 0.183 0.600 0.200 CB 1.254 Z: 11 9.912 1.699 0.473 0.777 1.000 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 13 4.502 1.658 0.345 0.201 0.833 0.250 CB 0.997 Z: 6 3.919 1.488 0.243 0.438 0.800 0.400 CB 1.263 Z: 8 2.551 1.360 0.334 0.272 0.714 0.571 N 0.964 Z: 11 5.208 1.660 0.367 0.377 0.700 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 8 4.162 1.457 0.231 0.338 0.857 0.571 CB 1.221 Z: 8 4.969 1.482 0.484 0.588 0.857 0.429 CB 0.916 Z: 7 3.641 1.843 -0.002 0.359 0.667 0.167 N 1.412 Using tripeptides from previous cycle as seeds Z: 10 7.414 1.766 0.751 0.403 0.778 0.333 CB 1.138 9 residues pruned to eliminate duplicates Z: 6 7.191 1.926 0.709 0.760 0.600 0.600 O 1.293 6 residues pruned to eliminate duplicates Z: 21 7.281 1.617 0.349 0.315 0.800 0.200 CB 1.144 25 residues pruned to eliminate duplicates Z: 6 4.874 1.892 -0.024 0.686 0.800 0.800 CB 1.244 6 residues pruned to eliminate duplicates Z: 8 4.865 1.777 0.176 0.677 0.857 0.571 CB 0.872 Z: 6 9.446 1.963 0.262 0.852 1.000 0.800 CB 1.261 14 residues pruned to eliminate duplicates Z: 12 8.388 1.808 0.378 0.321 0.909 0.273 CB 1.360 Z: 6 2.758 1.311 0.075 0.385 1.000 0.600 O 0.988 6 residues pruned to eliminate duplicates Z: 10 4.935 1.759 0.234 0.282 0.778 0.222 CB 1.247 10 residues pruned to eliminate duplicates Z: 8 4.694 1.758 0.455 0.320 0.714 0.143 CB 1.184 Z: 6 5.921 1.663 0.653 0.479 0.800 0.400 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 11.256 2.036 0.218 0.752 1.000 0.800 O 1.622 Z: 6 16.135 1.996 0.666 0.776 1.000 0.800 CB 1.699 6 residues pruned to eliminate duplicates Z: 7 10.943 1.732 0.566 0.778 1.000 1.000 N 1.289 6 residues pruned to eliminate duplicates Z: 6 5.740 1.757 0.535 0.680 0.800 0.800 CB 1.008 Z: 7 5.289 1.575 0.622 0.535 0.833 0.833 CB 0.980 6 residues pruned to eliminate duplicates Z: 8 6.260 1.415 0.859 0.601 0.857 0.571 N 0.954 15 residues pruned to eliminate duplicates Z: 7 10.481 1.545 0.735 0.719 1.000 0.667 O 1.308 10 residues pruned to eliminate duplicates Z: 8 5.812 1.481 0.359 0.626 0.857 0.571 N 1.131 8 residues pruned to eliminate duplicates Z: 8 6.243 1.631 0.382 0.591 0.714 0.429 O 1.343 8 residues pruned to eliminate duplicates Z: 7 4.222 1.521 0.527 0.278 0.833 0.500 CB 1.144 Z: 7 4.761 1.652 0.085 0.679 0.667 0.333 O 1.378 8 residues pruned to eliminate duplicates Z: 7 8.197 1.566 0.487 0.816 0.833 0.833 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 8.842 1.541 0.328 0.834 1.000 0.667 O 1.323 7 residues pruned to eliminate duplicates Z: 7 9.139 1.554 0.320 0.830 1.000 0.833 O 1.367 7 residues pruned to eliminate duplicates Z: 7 7.722 1.653 0.278 0.750 0.833 0.667 O 1.431 7 residues pruned to eliminate duplicates Z: 6 5.879 1.577 0.779 0.345 1.000 0.800 CB 1.109 Z: 7 2.953 1.279 0.873 0.364 0.833 0.500 O 0.699 6 1.768 1.279 0.071 0.416 0.800 0.400 O 0.788 ? Z: 6 2.692 1.387 -0.032 0.336 1.000 0.600 O 1.072 Z: 6 2.042 1.252 0.672 0.318 0.600 0.600 O 0.889 Z: 7 6.921 1.911 -0.028 0.837 1.000 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 6.066 1.789 0.289 0.821 0.800 0.800 CB 1.113 5 residues pruned to eliminate duplicates Z: 7 5.960 1.878 -0.004 0.806 1.000 0.833 CB 0.997 7 residues pruned to eliminate duplicates Z: 9 6.183 1.733 0.214 0.731 0.875 0.750 CB 0.965 9 residues pruned to eliminate duplicates Z: 6 4.727 1.565 0.527 0.395 0.800 0.800 O 1.235 8 residues pruned to eliminate duplicates Z: 6 6.633 1.563 0.922 0.341 1.000 1.000 N 1.173 6 residues pruned to eliminate duplicates Z: 6 6.823 1.779 0.523 0.439 1.000 1.000 CB 1.199 5 residues pruned to eliminate duplicates Z: 7 4.854 1.589 0.387 0.749 0.667 0.333 CB 1.080 Z: 9 13.679 1.854 1.137 0.771 0.875 0.500 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 13.837 2.247 1.103 0.777 1.000 1.000 CB 0.936 7 residues pruned to eliminate duplicates Z: 9 12.455 1.925 0.594 0.720 0.875 0.500 CB 1.345 9 residues pruned to eliminate duplicates Z: 7 11.117 2.131 0.567 0.738 1.000 0.667 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 10.072 2.005 0.402 0.845 0.857 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 11 5.028 1.510 0.391 0.602 1.000 0.500 CB 0.687 Z: 10 3.572 1.586 0.049 0.439 0.778 0.222 O 0.980 10 residues pruned to eliminate duplicates Z: 10 8.085 1.742 0.358 0.472 0.889 0.444 CB 1.318 7 residues pruned to eliminate duplicates Z: 9 7.067 1.494 0.404 0.768 0.875 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 7.933 1.789 0.195 0.565 0.800 0.300 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 12.036 1.839 0.698 0.625 1.000 0.571 CB 1.295 14 residues pruned to eliminate duplicates Z: 7 7.600 1.640 0.510 0.842 1.000 0.833 CB 0.934 7 residues pruned to eliminate duplicates Z: 9 5.644 1.765 0.362 0.584 0.750 0.375 CB 1.021 9 residues pruned to eliminate duplicates Z: 9 9.767 1.834 0.601 0.598 0.875 0.125 CB 1.224 8 residues pruned to eliminate duplicates Z: 14 10.196 1.744 0.415 0.775 0.769 0.385 CB 1.169 34 residues pruned to eliminate duplicates Z: 11 11.718 1.721 0.447 0.859 0.900 0.600 CB 1.216 11 residues pruned to eliminate duplicates Z: 11 10.370 1.723 0.581 0.494 0.900 0.100 N 1.345 10 residues pruned to eliminate duplicates Z: 11 11.324 1.846 0.439 0.854 0.900 0.700 N 1.106 14 residues pruned to eliminate duplicates Z: 11 11.690 1.757 0.357 0.863 0.900 0.700 N 1.264 11 residues pruned to eliminate duplicates Z: 8 6.785 2.012 0.040 0.662 0.857 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 12 6.858 1.775 0.205 0.560 0.818 0.364 N 1.114 12 residues pruned to eliminate duplicates Z: 18 10.383 1.762 0.655 0.498 0.882 0.353 CB 0.981 11 residues pruned to eliminate duplicates Z: 10 10.215 1.784 0.672 0.882 0.889 0.778 CB 0.929 10 residues pruned to eliminate duplicates Z: 12 8.333 1.802 0.513 0.720 0.818 0.364 CB 0.923 12 residues pruned to eliminate duplicates Z: 10 7.942 1.871 0.441 0.691 0.889 0.444 CB 0.928 10 residues pruned to eliminate duplicates Z: 6 11.534 1.877 0.628 0.710 1.000 0.400 CB 1.394 Z: 6 9.558 1.780 0.498 0.703 1.000 0.600 O 1.333 6 residues pruned to eliminate duplicates Z: 8 7.209 1.720 0.354 0.681 0.714 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 18 9.118 1.751 0.288 0.597 0.647 0.353 O 1.382 14 residues pruned to eliminate duplicates Z: 14 16.892 1.806 0.369 0.817 1.000 0.462 CB 1.439 14 residues pruned to eliminate duplicates Z: 16 3.976 1.635 0.411 0.292 0.667 0.400 CB 0.842 16 residues pruned to eliminate duplicates Z: 8 6.103 1.738 0.442 0.529 0.857 0.429 CB 1.044 8 residues pruned to eliminate duplicates Z: 11 7.439 1.708 0.372 0.611 0.700 0.500 CB 1.291 11 residues pruned to eliminate duplicates Z: 11 11.862 1.960 0.455 0.830 0.800 0.500 N 1.236 12 residues pruned to eliminate duplicates Z: 12 13.636 1.875 0.522 0.844 0.818 0.364 CB 1.310 12 residues pruned to eliminate duplicates Z: 12 15.142 1.984 0.470 0.814 0.818 0.455 CB 1.456 13 residues pruned to eliminate duplicates Z: 12 12.241 1.691 0.424 0.779 1.000 0.636 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 8.734 1.846 0.197 0.837 0.778 0.556 O 1.267 10 residues pruned to eliminate duplicates Z: 13 9.551 1.719 0.318 0.409 0.917 0.333 CB 1.461 11 residues pruned to eliminate duplicates Z: 9 12.521 1.863 0.565 0.804 1.000 0.750 CB 1.164 9 residues pruned to eliminate duplicates Z: 8 13.540 1.843 0.634 0.699 1.000 0.571 O 1.417 8 residues pruned to eliminate duplicates Z: 13 12.135 1.707 0.692 0.667 0.833 0.417 O 1.247 13 residues pruned to eliminate duplicates Z: 8 2.941 1.595 0.244 0.237 0.714 0.286 N 1.064 6 residues pruned to eliminate duplicates Z: 10 12.798 1.913 0.375 0.613 1.000 0.667 N 1.457 Z: 11 9.403 1.721 0.428 0.698 0.900 0.700 CB 1.123 11 residues pruned to eliminate duplicates Z: 8 5.112 1.737 0.476 0.475 0.571 0.429 N 1.352 8 residues pruned to eliminate duplicates Z: 8 4.768 1.861 0.350 0.403 0.714 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 3.968 2.116 0.041 0.382 0.800 0.600 CB 1.142 6 residues pruned to eliminate duplicates Z: 11 7.478 1.820 0.388 0.384 0.900 0.600 N 1.176 11 residues pruned to eliminate duplicates Z: 12 9.329 1.787 0.393 0.450 0.909 0.364 CB 1.309 12 residues pruned to eliminate duplicates Z: 12 8.109 1.742 0.534 0.337 0.909 0.273 CB 1.203 Z: 8 11.182 1.873 0.460 0.624 1.000 0.429 N 1.375 7 residues pruned to eliminate duplicates Z: 9 15.355 1.843 0.814 0.747 1.000 0.750 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 14.288 1.861 0.666 0.728 1.000 0.625 CB 1.326 13 residues pruned to eliminate duplicates Z: 7 6.995 1.768 0.590 0.663 0.667 0.500 N 1.310 7 residues pruned to eliminate duplicates Z: 7 6.508 1.579 0.582 0.754 0.667 0.500 N 1.273 6 residues pruned to eliminate duplicates Z: 8 7.396 1.661 0.792 0.832 1.000 0.714 CB 0.705 8 residues pruned to eliminate duplicates Z: 9 7.794 1.609 0.456 0.764 0.875 0.625 CB 1.063 9 residues pruned to eliminate duplicates Z: 11 10.901 1.821 0.572 0.572 0.900 0.500 O 1.248 Z: 6 9.149 1.956 0.202 0.692 1.000 0.600 O 1.460 7 residues pruned to eliminate duplicates Z: 9 11.097 1.726 0.376 0.675 1.000 0.375 O 1.406 10 residues pruned to eliminate duplicates Z: 10 11.765 1.759 0.431 0.662 1.000 0.444 O 1.341 9 residues pruned to eliminate duplicates Z: 8 9.121 1.750 0.650 0.604 1.000 0.571 N 1.082 8 residues pruned to eliminate duplicates Z: 10 4.992 1.757 0.783 0.367 0.556 0.333 CB 1.103 10 residues pruned to eliminate duplicates Z: 7 3.117 1.535 0.480 0.351 0.667 0.333 CB 0.987 7 residues pruned to eliminate duplicates Z: 17 4.812 1.624 0.456 0.098 0.812 0.375 N 1.046 16 residues pruned to eliminate duplicates Z: 9 20.424 2.053 0.857 0.806 0.875 0.500 CB 1.658 12 residues pruned to eliminate duplicates Z: 10 19.552 1.989 0.877 0.827 0.889 0.556 CB 1.480 9 residues pruned to eliminate duplicates Z: 10 18.551 1.958 0.737 0.857 0.889 0.667 CB 1.508 10 residues pruned to eliminate duplicates Z: 10 9.289 1.890 0.537 0.596 0.778 0.333 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 10.106 1.764 0.798 0.520 0.818 0.364 CB 1.151 12 residues pruned to eliminate duplicates Z: 8 6.571 1.888 0.353 0.545 0.857 0.714 CB 1.085 6 residues pruned to eliminate duplicates Z: 11 7.293 1.487 1.133 0.614 0.800 0.600 CB 0.816 9 residues pruned to eliminate duplicates Z: 12 14.152 1.872 0.879 0.774 0.727 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 16 6.230 1.892 0.383 0.523 0.533 0.467 CB 1.127 21 residues pruned to eliminate duplicates Z: 12 17.278 1.876 0.854 0.812 0.909 0.636 CB 1.255 11 residues pruned to eliminate duplicates Z: 9 3.565 1.606 0.902 0.387 0.500 0.375 CB 0.931 9 residues pruned to eliminate duplicates Z: 7 6.465 1.952 0.262 0.510 0.667 0.167 N 1.591 7 residues pruned to eliminate duplicates Z: 7 4.821 1.929 0.244 0.516 0.667 0.333 CB 1.211 7 residues pruned to eliminate duplicates Z: 7 5.966 1.889 0.133 0.504 1.000 0.500 CB 1.134 Z: 6 4.844 1.475 0.176 0.491 1.000 0.800 O 1.261 6 residues pruned to eliminate duplicates Z: 12 5.063 1.843 -0.048 0.397 0.818 0.364 CB 1.185 19 residues pruned to eliminate duplicates Z: 6 3.344 1.458 0.910 0.177 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 8 7.796 1.840 0.705 0.432 0.857 0.429 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 3.155 1.432 0.273 0.479 0.833 0.500 O 0.867 Z: 7 4.238 1.598 0.190 0.630 0.667 0.500 O 1.208 8 residues pruned to eliminate duplicates Z: 6 6.372 1.569 0.496 0.721 0.800 0.600 CB 1.243 5 residues pruned to eliminate duplicates Z: 6 2.425 1.577 0.297 0.602 0.800 0.600 CB 0.602 5 residues pruned to eliminate duplicates Z: 6 3.839 1.335 0.428 0.412 1.000 0.800 N 0.988 256 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 6 E: 6 F: 6 G: 9 H: 12 I: 12 J: 7 K: 7 L: 7 M: 6 N: 6 O: 8 P: 7 Q: 10 R: 9 S: 21 T: 6 U: 21 V: 10 W: 11 X: 21 Y: 8 Z: 17 CC for partial structure against native data = 15.21 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.450, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.505, Connect. = 0.589 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.640 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.653 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.658 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.661 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.664 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.666 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2593 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.546 1.864 0.271 0.765 0.875 0.750 CB 1.286 B: 11 5.868 1.579 0.487 0.274 0.800 0.200 O 1.277 C: 17 7.160 1.631 0.369 0.326 0.750 0.312 CB 1.295 D: 9 7.793 1.961 0.137 0.759 1.000 0.625 CB 0.981 E: 8 11.450 1.915 0.877 0.656 0.857 0.571 CB 1.215 8 residues pruned to eliminate duplicates F: 6 10.700 1.939 0.351 0.859 1.000 1.000 CB 1.344 G: 7 9.851 1.774 0.278 0.785 1.000 0.833 CB 1.380 H: 10 8.154 1.720 0.569 0.485 0.778 0.222 N 1.314 10 residues pruned to eliminate duplicates I: 7 4.181 1.602 0.964 0.574 0.667 0.500 CB 0.758 J: 8 5.834 1.557 0.290 0.778 0.857 0.571 CB 1.002 5 residues pruned to eliminate duplicates K: 8 7.286 1.754 0.171 0.583 1.000 0.714 CB 1.238 9 residues pruned to eliminate duplicates L: 7 5.000 1.919 0.426 0.748 0.667 0.500 CB 0.897 M: 6 6.591 1.738 0.315 0.613 1.000 1.000 N 1.159 N: 8 8.333 1.579 0.193 0.756 1.000 1.000 CB 1.331 O: 6 7.062 1.817 0.500 0.810 0.800 0.800 CB 1.106 6 residues pruned to eliminate duplicates P: 15 5.560 1.417 0.607 0.255 0.786 0.429 CB 1.099 Q: 12 12.895 1.826 0.669 0.547 0.909 0.545 CB 1.340 16 residues pruned to eliminate duplicates R: 7 4.052 1.289 0.765 0.544 0.833 0.333 N 0.836 S: 6 5.959 1.800 0.274 0.430 0.800 0.400 O 1.562 T: 6 4.664 1.737 0.481 0.390 0.800 0.600 N 1.138 U: 6 5.315 1.642 -0.029 0.588 1.000 0.800 O 1.370 V: 10 7.961 1.541 1.008 0.530 0.889 0.556 CB 0.937 W: 6 3.729 1.555 0.174 0.758 1.000 0.600 O 0.726 X: 8 3.163 1.558 0.593 0.218 0.714 0.571 CB 0.939 Y: 6 2.842 1.453 0.504 0.281 0.800 0.400 N 0.932 Z: 9 8.075 1.576 0.569 0.551 0.875 0.375 N 1.255 Z: 8 14.774 1.987 0.755 0.833 1.000 0.714 O 1.202 Z: 6 5.015 1.772 0.044 0.800 0.800 0.800 CB 1.165 6 residues pruned to eliminate duplicates Z: 7 5.770 1.370 0.706 0.787 1.000 0.833 CB 0.783 Z: 6 5.024 1.656 0.938 0.408 0.600 0.400 O 1.286 Z: 7 13.117 1.709 0.720 0.751 1.000 0.667 CB 1.455 Z: 11 4.741 1.697 0.572 0.224 0.600 0.200 N 1.293 Z: 6 2.800 1.443 0.124 0.298 0.800 0.600 O 1.209 Z: 7 3.007 1.636 -0.074 0.640 0.833 0.500 CB 0.853 Z: 10 6.445 1.549 0.257 0.543 0.889 0.333 CB 1.190 Z: 10 3.237 1.573 0.323 0.274 0.778 0.444 CB 0.861 Z: 7 3.951 1.639 0.752 0.288 0.667 0.500 CB 1.069 Z: 7 10.201 1.876 0.660 0.746 0.833 0.667 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 5.918 1.641 0.481 0.592 0.800 0.600 O 1.247 Z: 9 2.952 1.477 -0.067 0.317 0.750 0.375 CB 1.236 Z: 6 6.969 1.522 0.801 0.871 0.800 0.800 CB 1.036 Z: 6 11.818 1.861 0.378 0.798 1.000 0.600 N 1.588 Z: 12 4.296 1.391 0.501 0.278 0.818 0.455 N 0.975 Z: 13 3.676 1.375 0.616 0.211 0.667 0.417 N 1.007 Z: 6 6.785 1.395 0.646 0.766 1.000 0.800 N 1.044 Z: 9 4.727 1.699 0.523 0.493 0.750 0.500 CB 0.867 6 1.381 1.468 0.682 0.459 0.800 0.800 CB 0.326 ? Z: 6 2.725 1.726 0.005 0.294 0.800 0.400 O 1.107 8 1.665 1.737 0.435 0.125 0.714 0.429 CB 0.566 ? 6 1.963 1.606 0.229 0.281 0.600 0.400 N 0.949 ? Z: 6 3.832 1.703 0.316 0.605 0.600 0.400 O 1.153 Z: 11 4.718 1.510 0.893 0.153 0.700 0.500 CB 1.141 Z: 7 2.366 1.382 0.352 0.282 0.833 0.667 CB 0.793 Z: 12 5.126 1.730 0.049 0.334 0.818 0.545 CB 1.248 Z: 10 4.419 1.518 0.269 0.352 0.778 0.667 CB 1.155 Z: 6 7.295 1.811 0.068 0.838 1.000 0.800 O 1.261 Z: 10 9.820 1.729 0.435 0.574 1.000 0.556 CB 1.228 6 1.987 1.565 0.351 0.269 0.400 0.400 N 1.366 ? Z: 9 5.867 1.609 0.287 0.458 0.875 0.375 CB 1.194 Z: 7 5.387 1.595 0.365 0.814 0.833 0.333 CB 0.922 Z: 7 8.354 1.607 1.063 0.823 0.833 0.833 CB 0.933 7 residues pruned to eliminate duplicates Z: 9 3.626 1.645 0.633 0.550 0.625 0.375 CB 0.727 Z: 9 4.527 1.642 0.502 0.256 0.625 0.375 CB 1.373 6 1.698 1.462 0.099 0.289 0.600 0.600 N 0.998 ? Z: 7 4.103 1.548 0.437 0.485 0.667 0.333 N 1.147 Z: 6 3.886 1.824 0.192 0.299 1.000 0.800 CB 1.000 Z: 6 4.381 1.633 0.297 0.440 0.800 0.400 CB 1.229 Z: 9 4.082 1.467 0.524 0.417 0.750 0.375 CB 0.939 Z: 6 6.074 1.338 0.582 0.781 1.000 0.800 O 1.002 Z: 6 2.931 1.835 0.633 0.100 0.800 0.400 CB 0.911 Z: 7 4.321 1.616 0.439 0.365 0.667 0.500 CB 1.315 Z: 6 3.967 1.830 0.189 0.372 0.800 0.400 CB 1.169 Z: 7 2.817 1.323 0.703 0.405 0.833 0.333 CB 0.677 7 residues pruned to eliminate duplicates Z: 7 5.336 1.762 0.490 0.462 0.667 0.333 CB 1.293 Z: 6 2.058 1.541 -0.156 0.476 0.800 0.800 CB 0.906 Z: 15 7.880 1.671 0.553 0.339 0.857 0.357 CB 1.129 13 residues pruned to eliminate duplicates Z: 10 2.869 1.563 0.284 0.212 0.667 0.333 CB 1.003 Z: 7 4.676 1.653 0.145 0.588 0.833 0.667 N 1.113 Z: 7 5.654 1.209 0.778 0.661 1.000 0.667 O 0.924 Z: 11 3.503 1.599 0.212 0.140 0.800 0.600 CB 1.117 10 residues pruned to eliminate duplicates Z: 10 3.113 1.448 0.323 0.244 0.778 0.556 CB 0.937 Z: 6 5.035 1.602 -0.174 0.869 1.000 0.800 O 1.244 6 1.830 1.080 0.341 0.443 0.600 0.400 CB 0.998 ? Z: 7 6.816 1.806 0.103 0.687 1.000 0.833 CB 1.177 Z: 10 4.910 1.563 0.613 0.278 0.667 0.222 O 1.251 Z: 11 4.843 1.628 0.777 0.227 0.600 0.200 CB 1.214 Z: 6 3.658 1.647 0.435 0.430 0.800 0.600 CB 0.930 Z: 9 6.817 1.604 1.143 0.299 0.750 0.500 CB 1.170 Z: 9 4.776 1.345 0.374 0.415 0.875 0.375 O 1.143 Z: 6 5.474 1.435 0.210 0.857 1.000 0.800 CB 1.039 7 1.403 1.004 0.380 0.351 0.833 0.667 CB 0.583 ? Z: 10 2.908 1.582 0.001 0.344 0.889 0.444 CB 0.815 Z: 8 7.645 1.599 0.566 0.518 1.000 0.571 CB 1.134 Z: 6 2.141 1.498 0.016 0.397 1.000 0.800 CB 0.702 Z: 6 3.263 1.751 0.315 0.509 0.600 0.400 CB 1.047 Z: 7 5.679 1.695 1.072 0.249 0.667 0.333 N 1.322 Z: 7 5.611 1.365 0.433 0.677 0.833 0.500 CB 1.194 Z: 11 2.510 1.543 0.431 0.234 0.600 0.400 CB 0.817 10 residues pruned to eliminate duplicates Z: 7 5.436 1.372 0.699 0.647 0.833 0.667 O 0.996 Z: 7 3.503 1.467 0.507 0.443 0.667 0.500 CB 1.029 Z: 7 5.511 1.830 0.289 0.585 0.667 0.500 CB 1.319 Z: 7 2.814 1.874 0.259 0.260 0.667 0.500 N 0.961 Z: 9 8.862 1.716 0.271 0.722 1.000 0.750 O 1.176 Z: 7 3.283 1.658 0.631 0.425 0.500 0.500 N 1.071 Z: 6 2.237 1.585 0.020 0.284 0.600 0.400 N 1.315 Z: 11 7.539 1.779 0.474 0.427 0.700 0.500 N 1.400 11 residues pruned to eliminate duplicates Z: 9 5.934 1.873 0.791 0.348 0.875 0.625 CB 0.843 Z: 7 2.740 1.601 0.117 0.189 1.000 0.333 CB 0.907 Z: 9 3.097 1.679 0.686 0.184 0.500 0.250 N 1.132 Z: 7 5.523 1.684 0.145 0.779 0.833 0.667 CB 1.097 7 1.252 1.625 0.052 0.245 0.500 0.333 CB 0.803 ? 7 1.837 1.285 -0.052 0.385 0.667 0.500 C 1.044 ? Z: 6 3.269 1.626 0.541 0.425 0.600 0.600 N 1.050 6 1.507 1.175 0.306 0.305 0.600 0.400 N 0.909 ? Z: 9 2.856 1.606 0.400 0.317 0.625 0.375 N 0.880 Z: 16 6.826 1.694 0.344 0.283 0.667 0.467 N 1.482 Z: 7 3.299 1.671 -0.104 0.479 1.000 0.500 CB 0.918 10 residues pruned to eliminate duplicates Z: 6 2.207 1.143 0.254 0.510 1.000 0.400 CB 0.682 Z: 8 5.449 1.506 0.421 0.399 0.857 0.429 O 1.250 Z: 6 4.542 1.275 1.066 0.290 1.000 0.600 CB 0.976 9 1.880 1.530 0.418 0.163 0.500 0.250 CB 0.923 ? 6 1.691 1.306 0.009 0.403 0.800 0.600 CB 0.795 ? 6 1.240 1.496 0.137 0.206 0.800 0.400 CB 0.577 ? Z: 6 4.396 1.618 -0.086 0.471 1.000 1.000 CB 1.370 Z: 6 2.397 1.407 0.384 0.161 1.000 0.600 CB 0.833 Z: 9 4.848 1.669 0.015 0.491 0.875 0.500 CB 1.167 Z: 9 5.197 1.714 0.738 0.379 0.625 0.500 CB 1.123 7 residues pruned to eliminate duplicates 7 1.274 1.458 0.198 0.083 0.500 0.167 CB 1.021 ? Z: 7 2.987 1.371 0.493 0.268 0.667 0.500 N 1.164 Z: 6 2.308 1.469 -0.037 0.298 0.800 0.400 CB 1.142 Z: 6 4.429 1.769 0.704 0.690 0.800 0.800 CB 0.690 Z: 6 2.783 1.688 -0.055 0.351 0.800 0.200 CB 1.146 6 residues pruned to eliminate duplicates Z: 7 2.194 1.635 0.357 0.132 0.500 0.500 CB 1.277 Z: 8 2.060 1.244 0.377 0.344 0.714 0.429 CB 0.754 6 1.793 1.539 -0.203 0.454 0.800 0.600 CB 0.857 ? Z: 8 2.390 1.425 0.475 0.274 0.571 0.571 CB 0.972 Z: 12 6.083 1.651 0.144 0.461 0.818 0.545 N 1.235 7 residues pruned to eliminate duplicates Z: 12 6.189 1.492 0.647 0.332 0.727 0.455 CB 1.256 12 residues pruned to eliminate duplicates 6 1.584 0.992 0.864 0.472 0.800 0.800 O 0.493 ? Z: 8 4.251 1.491 0.515 0.260 0.714 0.429 CB 1.310 Z: 8 4.996 1.738 0.205 0.430 1.000 0.571 N 0.969 8 residues pruned to eliminate duplicates Z: 10 3.338 1.540 0.638 0.269 0.778 0.333 CB 0.738 Z: 7 6.421 1.546 0.813 0.523 0.833 0.667 O 1.097 Z: 12 3.772 1.532 0.484 0.267 0.545 0.273 CB 1.196 Z: 9 3.730 1.571 0.685 0.162 0.625 0.125 N 1.203 Z: 10 6.437 1.741 0.313 0.435 0.778 0.333 CB 1.291 10 residues pruned to eliminate duplicates Z: 8 3.552 1.374 0.426 0.273 0.857 0.429 N 1.034 Z: 6 3.955 1.342 -0.062 0.777 1.000 0.600 CB 1.100 Using tripeptides from previous cycle as seeds Z: 6 13.484 1.872 0.455 0.842 1.000 1.000 CA 1.649 6 residues pruned to eliminate duplicates Z: 6 5.514 2.009 0.097 0.520 0.600 0.400 CB 1.828 6 residues pruned to eliminate duplicates Z: 7 3.613 1.833 0.415 0.381 0.500 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 5.252 1.605 0.413 0.599 0.667 0.333 N 1.291 6 1.447 1.163 0.039 0.387 1.000 0.200 N 0.604 ? Z: 6 4.531 1.574 0.274 0.549 0.800 0.600 O 1.205 Z: 7 2.950 1.367 0.504 0.251 0.667 0.500 O 1.169 6 residues pruned to eliminate duplicates Z: 7 2.737 1.582 0.443 0.348 0.667 0.000 CB 0.866 Z: 7 2.811 1.520 0.470 0.093 0.667 0.500 CB 1.299 Z: 10 12.815 1.908 0.603 0.762 0.778 0.556 CB 1.422 17 residues pruned to eliminate duplicates Z: 11 8.604 1.863 0.263 0.478 0.900 0.300 CB 1.314 9 residues pruned to eliminate duplicates Z: 10 13.960 1.858 0.536 0.787 0.889 0.667 O 1.425 11 residues pruned to eliminate duplicates Z: 10 12.352 1.898 0.686 0.726 0.778 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 6 7.383 2.083 0.049 0.615 1.000 0.400 CB 1.355 Z: 9 9.217 1.844 0.368 0.519 1.000 0.375 CB 1.268 15 residues pruned to eliminate duplicates Z: 6 8.268 2.026 0.445 0.448 0.800 0.400 CB 1.665 7 residues pruned to eliminate duplicates Z: 7 3.880 1.690 -0.179 0.631 1.000 0.500 CB 1.010 6 residues pruned to eliminate duplicates Z: 7 6.217 1.994 0.019 0.481 1.000 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 11 6.069 1.981 0.044 0.394 0.800 0.500 CB 1.298 10 residues pruned to eliminate duplicates Z: 6 2.781 1.803 0.403 0.304 1.000 0.400 CB 0.611 6 residues pruned to eliminate duplicates Z: 8 5.522 1.885 0.179 0.443 0.714 0.286 N 1.396 8 residues pruned to eliminate duplicates Z: 6 9.960 1.821 0.392 0.788 1.000 0.800 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 8.468 1.964 0.387 0.416 1.000 0.600 CB 1.518 Z: 6 13.333 1.981 0.549 0.762 1.000 1.000 CB 1.539 6 residues pruned to eliminate duplicates Z: 7 13.067 1.822 0.654 0.765 1.000 0.833 CB 1.399 14 residues pruned to eliminate duplicates Z: 7 5.908 1.736 0.377 0.739 0.833 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 12 4.268 1.516 0.317 0.314 0.727 0.273 CB 1.089 Z: 9 6.477 1.447 0.336 0.538 1.000 0.625 CB 1.141 12 residues pruned to eliminate duplicates Z: 8 5.468 1.489 0.072 0.678 0.857 0.429 CB 1.283 8 residues pruned to eliminate duplicates Z: 8 5.715 1.554 0.095 0.618 0.857 0.429 O 1.325 8 residues pruned to eliminate duplicates Z: 7 3.962 1.484 0.513 0.497 0.667 0.333 CB 1.084 7 residues pruned to eliminate duplicates Z: 7 3.087 1.607 0.181 0.499 0.667 0.500 O 0.998 7 residues pruned to eliminate duplicates Z: 6 2.264 1.635 0.182 0.408 0.800 0.400 O 0.721 6 residues pruned to eliminate duplicates Z: 6 2.841 1.595 0.321 0.251 0.800 0.400 N 1.003 Z: 6 2.868 1.519 0.280 0.312 0.800 0.400 CB 1.016 12 residues pruned to eliminate duplicates Z: 9 3.168 1.504 0.614 0.285 0.750 0.250 CB 0.784 6 1.910 1.520 0.016 0.297 0.800 0.600 O 0.868 ? Z: 6 4.036 1.900 -0.024 0.601 0.800 0.600 CB 1.105 Z: 7 5.462 1.830 -0.092 0.777 1.000 0.833 CB 1.052 6 residues pruned to eliminate duplicates Z: 9 6.938 1.763 0.099 0.811 0.875 0.625 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 8.705 1.718 0.650 0.421 1.000 0.667 N 1.361 Z: 6 2.907 1.872 0.153 0.564 0.800 0.600 CB 0.708 Z: 7 7.663 1.846 0.682 0.668 0.667 0.500 CB 1.294 6 residues pruned to eliminate duplicates Z: 7 13.395 2.054 0.686 0.803 0.833 0.667 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 14.304 2.002 0.443 0.763 1.000 0.571 CB 1.481 7 residues pruned to eliminate duplicates Z: 7 8.871 1.982 0.409 0.846 0.833 0.833 CB 1.155 7 residues pruned to eliminate duplicates Z: 9 10.089 1.784 0.525 0.687 0.750 0.375 N 1.472 9 residues pruned to eliminate duplicates Z: 7 8.991 1.956 0.586 0.811 0.667 0.667 CB 1.354 7 residues pruned to eliminate duplicates Z: 7 4.517 1.827 -0.005 0.606 0.833 0.167 CB 1.100 7 residues pruned to eliminate duplicates Z: 7 7.167 1.849 0.400 0.553 0.833 0.333 CB 1.288 7 residues pruned to eliminate duplicates Z: 10 5.779 1.411 0.740 0.751 0.778 0.333 CB 0.807 Z: 7 11.211 1.749 0.504 0.806 1.000 0.833 N 1.332 10 residues pruned to eliminate duplicates Z: 7 5.578 1.664 0.307 0.765 0.833 0.167 CB 0.993 7 residues pruned to eliminate duplicates Z: 12 9.436 1.556 0.636 0.496 1.000 0.273 CB 1.122 17 residues pruned to eliminate duplicates Z: 10 6.014 1.494 0.447 0.603 0.889 0.333 CB 0.946 10 residues pruned to eliminate duplicates Z: 9 7.087 1.619 0.551 0.742 0.750 0.500 N 1.072 Z: 6 8.892 2.059 0.460 0.610 0.800 0.400 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 5.577 2.027 0.322 0.570 0.600 0.200 N 1.449 6 residues pruned to eliminate duplicates Z: 12 7.968 1.835 0.406 0.363 0.727 0.273 N 1.483 15 residues pruned to eliminate duplicates Z: 18 7.680 1.726 0.370 0.472 0.706 0.353 CB 1.149 40 residues pruned to eliminate duplicates Z: 8 4.335 1.952 0.536 0.449 0.714 0.571 CB 0.806 8 residues pruned to eliminate duplicates Z: 10 8.317 1.805 0.510 0.574 0.889 0.333 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 9.270 1.863 0.433 0.723 0.800 0.400 CB 1.122 11 residues pruned to eliminate duplicates Z: 7 2.320 1.574 0.240 0.466 0.500 0.167 CB 1.004 Z: 10 15.150 1.806 0.777 0.846 1.000 0.667 N 1.169 26 residues pruned to eliminate duplicates Z: 11 2.807 1.814 0.652 0.144 0.400 0.100 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 3.273 1.865 0.281 0.181 0.500 0.125 N 1.422 Z: 6 2.585 1.320 0.391 0.229 0.800 0.400 O 1.080 Z: 6 9.852 1.853 0.606 0.680 1.000 0.400 CB 1.255 5 residues pruned to eliminate duplicates Z: 7 6.360 1.672 0.342 0.724 0.833 0.667 N 1.134 7 residues pruned to eliminate duplicates Z: 6 11.617 1.998 0.342 0.852 1.000 0.800 N 1.433 7 residues pruned to eliminate duplicates Z: 6 13.966 1.954 0.531 0.755 1.000 1.000 N 1.665 6 residues pruned to eliminate duplicates Z: 7 2.609 1.418 0.220 0.602 0.667 0.500 O 0.838 Z: 7 6.031 1.600 0.240 0.822 0.833 0.833 O 1.127 6 residues pruned to eliminate duplicates Z: 6 5.245 1.534 0.396 0.815 1.000 0.600 O 0.833 6 residues pruned to eliminate duplicates 6 1.863 1.452 0.023 0.594 1.000 0.600 CB 0.513 ? Z: 6 2.202 1.484 0.691 0.772 0.600 0.600 CB 0.514 Z: 9 12.966 2.108 0.455 0.841 0.750 0.625 N 1.487 8 residues pruned to eliminate duplicates Z: 9 9.997 2.169 0.561 0.700 0.625 0.500 CB 1.392 9 residues pruned to eliminate duplicates Z: 7 9.439 2.197 0.328 0.755 0.833 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 6 8.141 2.181 0.360 0.580 0.800 0.600 CB 1.421 6 residues pruned to eliminate duplicates Z: 8 10.286 2.183 0.583 0.604 0.714 0.429 CB 1.426 7 residues pruned to eliminate duplicates Z: 7 8.177 1.896 0.410 0.630 0.833 0.500 CB 1.326 24 residues pruned to eliminate duplicates Z: 7 15.334 2.165 0.702 0.773 0.833 0.333 CB 1.601 7 residues pruned to eliminate duplicates Z: 7 15.498 2.062 0.736 0.724 1.000 0.667 CB 1.444 7 residues pruned to eliminate duplicates Z: 7 15.733 2.093 0.421 0.777 1.000 0.500 CB 1.690 7 residues pruned to eliminate duplicates Z: 9 5.868 1.659 0.486 0.380 0.875 0.375 CB 1.094 Z: 9 6.272 1.528 0.600 0.634 0.625 0.500 N 1.280 9 residues pruned to eliminate duplicates Z: 10 7.004 1.742 0.791 0.449 0.667 0.222 N 1.183 10 residues pruned to eliminate duplicates Z: 8 5.602 1.743 0.579 0.513 0.571 0.429 N 1.329 6 residues pruned to eliminate duplicates Z: 6 9.613 1.715 0.572 0.783 1.000 0.600 N 1.243 7 residues pruned to eliminate duplicates Z: 7 4.428 1.655 0.364 0.717 0.667 0.333 N 0.987 7 residues pruned to eliminate duplicates Z: 7 2.744 1.749 0.235 0.334 0.833 0.500 CB 0.746 7 residues pruned to eliminate duplicates Z: 7 3.788 1.872 0.020 0.354 0.667 0.167 O 1.423 6 residues pruned to eliminate duplicates Z: 8 11.354 1.816 0.506 0.706 1.000 0.571 CB 1.301 8 residues pruned to eliminate duplicates Z: 12 9.692 1.803 0.266 0.515 0.909 0.727 CB 1.388 9 residues pruned to eliminate duplicates Z: 7 6.142 1.858 0.017 0.797 1.000 0.667 O 1.023 7 residues pruned to eliminate duplicates Z: 7 4.998 1.705 0.350 0.361 0.833 0.500 CB 1.236 7 residues pruned to eliminate duplicates Z: 8 4.472 1.653 0.826 0.393 0.571 0.286 O 1.097 8 residues pruned to eliminate duplicates Z: 9 2.924 1.355 0.713 0.294 0.750 0.000 N 0.748 9 residues pruned to eliminate duplicates Z: 7 12.249 2.083 1.148 0.545 0.667 0.333 CB 1.604 Z: 6 8.286 1.832 0.589 0.678 0.800 0.600 CB 1.351 6 residues pruned to eliminate duplicates Z: 21 12.137 1.786 0.643 0.409 0.700 0.300 CB 1.453 30 residues pruned to eliminate duplicates Z: 11 16.414 1.785 0.711 0.823 0.900 0.600 O 1.428 12 residues pruned to eliminate duplicates Z: 12 14.678 1.756 0.949 0.782 0.818 0.455 CB 1.233 16 residues pruned to eliminate duplicates Z: 11 15.130 1.837 0.614 0.793 0.900 0.800 CB 1.387 13 residues pruned to eliminate duplicates Z: 10 13.613 1.874 0.807 0.776 0.889 0.778 CB 1.181 10 residues pruned to eliminate duplicates Z: 9 7.578 1.639 1.349 0.748 0.625 0.500 N 0.892 9 residues pruned to eliminate duplicates Z: 9 7.090 1.815 0.707 0.359 0.750 0.250 CB 1.256 7 residues pruned to eliminate duplicates Z: 13 10.345 1.792 0.965 0.577 0.750 0.667 CB 1.050 13 residues pruned to eliminate duplicates Z: 8 2.308 1.599 0.506 0.211 0.571 0.429 CB 0.891 Z: 6 3.003 1.557 0.183 0.473 0.600 0.000 CB 1.248 6 1.367 1.240 0.753 0.492 0.800 0.200 CB 0.354 ? Z: 6 7.445 1.648 1.058 0.671 0.800 0.800 N 1.048 Z: 7 11.804 1.933 0.512 0.696 1.000 0.667 O 1.379 6 residues pruned to eliminate duplicates Z: 8 10.083 2.003 0.345 0.607 0.857 0.429 N 1.491 8 residues pruned to eliminate duplicates Z: 10 9.894 1.979 0.314 0.479 0.889 0.444 CB 1.458 7 residues pruned to eliminate duplicates Z: 9 10.513 1.935 0.405 0.638 1.000 0.875 N 1.202 9 residues pruned to eliminate duplicates Z: 9 10.486 1.961 0.211 0.637 1.000 0.625 N 1.373 10 residues pruned to eliminate duplicates Z: 9 8.580 1.892 0.224 0.662 0.875 0.750 N 1.288 9 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 6 E: 7 F: 7 G: 7 H: 7 I: 12 J: 8 K: 10 L: 11 M: 7 N: 9 O: 9 P: 7 Q: 8 R: 12 S: 17 T: 10 U: 23 V: 9 W: 16 X: 6 CC for partial structure against native data = 12.09 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.411, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.478, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.555, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2529 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 617 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.420 1.977 0.063 0.647 0.800 0.800 O 1.489 B: 7 4.490 1.897 0.151 0.437 0.500 0.333 O 1.793 C: 6 10.635 1.805 0.922 0.868 1.000 1.000 CB 1.002 D: 6 8.320 1.965 0.871 0.664 0.800 0.400 CB 1.088 E: 7 2.382 1.641 0.093 0.593 0.833 0.500 CB 0.595 F: 6 5.828 1.962 0.823 0.796 0.800 0.800 CB 0.703 6 1.758 1.957 0.497 0.797 1.000 0.600 CB 0.207 ? G: 6 4.057 1.788 -0.030 0.480 0.800 0.400 O 1.334 H: 6 2.353 1.341 0.468 0.351 0.600 0.400 N 1.046 I: 6 14.147 2.015 0.632 0.839 1.000 1.000 CB 1.437 J: 8 6.070 1.403 1.183 0.727 0.571 0.429 O 1.069 K: 10 5.563 1.637 0.348 0.512 0.778 0.444 CB 1.067 L: 11 14.797 1.880 0.761 0.793 0.800 0.500 CB 1.366 M: 12 9.614 1.743 0.061 0.841 1.000 0.545 O 1.169 N: 8 7.607 1.877 0.115 0.610 0.857 0.714 CB 1.443 O: 7 13.718 2.145 0.851 0.814 0.833 0.500 CB 1.288 P: 8 4.891 1.597 0.186 0.664 0.714 0.571 N 1.174 Q: 8 4.366 1.648 0.598 0.206 0.714 0.571 CB 1.243 R: 8 5.213 1.714 0.263 0.349 0.857 0.429 O 1.251 S: 9 8.541 1.684 0.877 0.794 0.750 0.625 CB 0.985 8 residues pruned to eliminate duplicates T: 9 5.808 1.895 0.189 0.470 0.875 0.375 CB 1.073 U: 7 12.134 2.013 0.366 0.776 0.833 0.667 CB 1.694 7 residues pruned to eliminate duplicates V: 6 5.236 1.612 0.585 0.383 0.800 0.400 CB 1.298 W: 9 21.442 2.095 0.537 0.888 1.000 0.750 CB 1.697 6 residues pruned to eliminate duplicates X: 11 7.347 1.615 0.658 0.745 0.600 0.300 N 1.162 11 residues pruned to eliminate duplicates Y: 9 9.626 1.671 0.679 0.577 0.875 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 4.525 1.803 -0.135 0.666 0.833 0.833 CB 1.219 7 residues pruned to eliminate duplicates Z: 6 4.166 1.770 0.125 0.546 1.000 0.400 CB 0.895 Z: 7 7.073 1.579 0.718 0.788 1.000 0.667 O 0.826 Z: 7 3.984 1.669 0.110 0.653 1.000 0.667 CB 0.762 Z: 14 5.462 1.690 0.466 0.280 0.769 0.462 CB 1.019 Z: 6 8.786 1.812 0.253 0.848 1.000 0.800 CB 1.284 Z: 6 4.678 1.524 0.582 0.413 0.800 0.400 CB 1.188 Z: 6 3.386 1.512 -0.126 0.555 1.000 0.800 N 1.087 Z: 8 8.100 1.581 0.373 0.730 0.857 0.714 O 1.338 Z: 7 4.773 1.512 0.610 0.379 0.833 0.500 CB 1.093 Z: 8 3.924 1.629 0.200 0.543 0.714 0.429 O 1.018 Z: 6 3.315 1.577 0.741 0.380 0.800 0.600 N 0.767 Z: 6 6.521 1.578 0.640 0.675 0.800 0.400 O 1.199 Z: 7 2.100 1.484 -0.041 0.355 0.667 0.333 N 1.057 Z: 9 9.279 1.958 0.630 0.593 0.750 0.625 N 1.255 Z: 6 2.130 1.486 0.327 0.391 0.800 0.600 CB 0.678 Z: 8 9.584 1.875 0.419 0.476 1.000 0.714 N 1.395 6 1.612 1.447 0.114 0.287 0.600 0.600 CB 0.947 ? Z: 6 4.758 1.675 0.153 0.465 0.800 0.800 CB 1.427 Z: 6 4.593 1.764 0.660 0.315 0.600 0.400 O 1.434 Z: 7 5.635 1.780 0.304 0.437 0.833 0.500 CB 1.269 Z: 7 2.907 1.611 0.484 0.099 0.667 0.333 N 1.242 Z: 8 4.902 1.369 0.391 0.481 1.000 0.286 CB 0.992 8 residues pruned to eliminate duplicates 6 1.823 1.638 0.508 0.300 0.600 0.400 CB 0.688 ? Z: 11 15.185 1.905 0.901 0.739 0.800 0.600 CB 1.337 10 residues pruned to eliminate duplicates Z: 8 2.967 1.547 0.379 0.542 0.571 0.429 CB 0.883 Z: 7 2.802 1.714 0.174 0.169 0.833 0.333 N 1.019 7 residues pruned to eliminate duplicates 7 1.996 1.555 0.059 0.415 0.667 0.667 CB 0.811 ? Z: 7 3.514 1.399 0.318 0.329 1.000 0.667 N 0.938 Z: 10 5.447 1.834 0.454 0.305 0.889 0.444 CB 0.951 Z: 6 4.104 1.653 0.294 0.309 0.800 0.400 CB 1.325 Z: 7 4.759 1.633 0.309 0.616 0.833 0.500 CB 0.977 7 residues pruned to eliminate duplicates Z: 15 8.779 1.653 0.294 0.523 1.000 0.500 CB 1.072 Z: 15 4.163 1.507 0.293 0.461 0.714 0.357 CB 0.832 Z: 6 6.683 1.695 1.470 0.755 0.800 0.400 CB 0.711 Z: 6 4.581 1.108 0.702 0.785 1.000 0.800 O 0.845 Z: 6 4.936 1.476 0.685 0.604 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 6 3.566 1.452 0.574 0.281 0.800 0.400 N 1.117 Z: 6 6.858 1.363 1.049 0.711 0.800 0.600 CA 1.134 Z: 6 4.981 1.382 0.582 0.672 1.000 0.800 N 0.870 Z: 6 3.014 1.714 0.200 0.705 0.600 0.600 CB 0.907 6 1.959 1.569 0.327 0.284 0.400 0.400 N 1.342 ? Z: 11 4.405 1.643 0.345 0.345 0.600 0.300 CB 1.243 Z: 6 2.386 1.657 -0.264 0.484 0.800 0.800 O 1.112 Z: 9 2.701 1.595 0.500 0.208 0.500 0.375 CB 1.128 8 residues pruned to eliminate duplicates Z: 12 6.893 1.662 0.128 0.615 1.000 0.727 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 2.250 1.657 0.222 0.558 0.833 0.500 CB 0.515 Z: 10 4.681 1.494 0.495 0.451 0.667 0.667 CB 1.101 Z: 7 3.560 1.717 0.287 0.249 0.667 0.333 N 1.316 Z: 8 5.215 1.765 0.416 0.790 0.857 0.714 CB 0.714 Z: 6 3.936 1.327 0.438 0.669 0.800 0.600 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 2.275 1.279 0.162 0.416 0.667 0.333 O 1.023 Z: 8 7.185 1.670 0.460 0.464 0.857 0.571 N 1.347 6 1.394 1.192 0.795 0.298 0.600 0.600 O 0.609 ? Z: 12 7.343 1.591 0.465 0.479 0.909 0.545 CB 1.068 6 residues pruned to eliminate duplicates Z: 9 5.785 1.587 0.286 0.528 0.750 0.250 N 1.300 Z: 7 8.349 1.719 0.620 0.645 1.000 0.167 CB 1.069 Z: 10 5.677 1.603 0.435 0.394 0.778 0.333 N 1.184 Z: 9 3.663 1.395 0.602 0.339 0.875 0.375 CB 0.789 Z: 6 3.311 1.396 0.010 0.830 1.000 0.600 CB 0.790 Z: 6 4.357 1.714 0.429 0.463 0.600 0.600 CB 1.377 Z: 7 2.867 1.384 0.307 0.459 0.833 0.500 CB 0.809 Z: 8 3.636 1.508 0.454 0.380 0.714 0.429 CB 0.997 Z: 8 5.650 1.737 0.322 0.497 0.714 0.286 CB 1.306 7 residues pruned to eliminate duplicates Z: 9 6.266 1.735 -0.048 0.458 1.000 0.500 CB 1.400 14 residues pruned to eliminate duplicates 6 0.526 1.271 0.760 0.380 0.600 0.400 CB 0.199 ? Z: 6 3.610 1.399 1.048 0.381 0.800 0.400 CB 0.799 Z: 6 2.210 1.642 0.838 0.402 0.600 0.600 CB 0.605 Z: 7 8.538 1.618 0.754 0.814 1.000 0.667 CB 0.935 12 residues pruned to eliminate duplicates Z: 11 3.256 1.538 0.378 0.158 0.700 0.400 N 1.055 Z: 7 3.537 1.597 0.124 0.301 1.000 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 13 4.596 1.603 0.596 0.272 0.667 0.167 CB 1.007 13 residues pruned to eliminate duplicates Z: 6 3.330 1.566 0.607 0.271 0.600 0.400 CB 1.280 Z: 9 3.780 1.445 0.367 0.239 1.000 0.625 CA 0.916 8 1.615 1.327 0.138 0.448 0.571 0.429 N 0.746 ? Z: 20 4.895 1.622 0.411 0.265 0.684 0.263 CB 0.937 Z: 8 3.833 1.505 0.531 0.213 0.714 0.429 CB 1.234 8 1.862 1.511 0.192 0.254 0.571 0.143 CB 0.906 ? Z: 7 3.932 1.575 0.216 0.697 0.833 0.833 CB 0.841 6 0.689 1.478 0.372 0.241 0.600 0.400 CB 0.342 ? Z: 9 6.371 1.818 0.076 0.670 0.875 0.750 CB 1.125 9 residues pruned to eliminate duplicates 6 1.142 1.563 -0.097 0.419 0.600 0.400 CB 0.656 ? Z: 6 4.263 1.442 0.512 0.766 0.800 0.600 O 0.863 6 residues pruned to eliminate duplicates Z: 7 8.257 1.508 0.792 0.757 1.000 0.667 CB 0.992 6 residues pruned to eliminate duplicates Z: 6 4.743 1.383 0.822 0.643 0.800 0.800 N 0.920 Z: 7 3.848 1.602 -0.104 0.461 1.000 0.500 CB 1.138 Z: 7 3.897 1.426 0.769 0.439 0.667 0.500 N 1.007 6 1.732 1.334 0.154 0.295 0.600 0.400 CB 1.055 ? Z: 6 4.574 1.729 0.315 0.439 0.800 0.600 CB 1.198 Z: 9 5.515 1.665 0.100 0.393 0.875 0.250 CB 1.362 Z: 13 4.442 1.645 0.516 0.321 0.500 0.333 CB 1.253 Z: 17 5.285 1.773 0.292 0.266 0.688 0.375 CB 1.095 10 residues pruned to eliminate duplicates Z: 8 2.929 1.458 0.461 0.339 0.714 0.286 CB 0.868 7 1.959 1.498 0.344 0.250 0.500 0.333 CB 1.059 ? Z: 7 2.177 1.512 -0.302 0.632 1.000 0.333 CB 0.744 8 residues pruned to eliminate duplicates 6 1.176 1.016 0.740 0.277 0.600 0.400 N 0.639 ? Z: 8 6.564 1.624 0.777 0.676 0.857 0.857 CB 0.853 Z: 7 3.863 1.677 0.504 0.278 0.667 0.333 CB 1.206 Z: 11 4.833 1.713 0.169 0.497 0.700 0.600 CB 1.093 11 residues pruned to eliminate duplicates Z: 11 4.788 1.415 0.582 0.249 0.800 0.400 CB 1.129 9 residues pruned to eliminate duplicates 6 1.350 1.161 0.603 0.270 0.800 0.400 CB 0.527 ? Z: 7 4.625 1.528 1.061 0.331 0.833 0.500 N 0.866 Z: 6 2.929 1.270 0.705 0.260 0.800 0.400 CB 0.995 6 1.792 1.262 0.476 0.300 0.600 0.400 N 0.897 ? Z: 6 4.510 1.465 0.370 0.532 0.800 0.600 CB 1.218 4 residues pruned to eliminate duplicates Z: 8 6.425 1.270 0.685 0.846 1.000 0.714 CB 0.844 Z: 7 3.803 1.433 0.685 0.434 0.667 0.500 N 1.033 6 0.754 1.267 -0.164 0.300 0.600 0.600 CB 0.664 ? Z: 7 5.389 1.753 0.618 0.252 0.667 0.667 O 1.549 7 residues pruned to eliminate duplicates Z: 7 6.649 1.340 0.792 0.682 0.833 0.333 CB 1.147 Z: 6 3.063 1.594 0.636 0.299 0.600 0.400 CB 1.095 Z: 7 4.635 1.684 0.552 0.410 0.667 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 6.884 1.722 0.532 0.728 1.000 0.800 CB 0.951 Z: 10 8.803 1.816 0.143 0.679 0.889 0.889 CB 1.350 18 residues pruned to eliminate duplicates 6 1.623 1.432 0.212 0.303 0.600 0.600 N 0.868 ? 6 1.676 1.183 0.383 0.315 0.800 0.200 CB 0.702 ? Z: 7 3.673 2.019 -0.163 0.413 0.667 0.333 N 1.458 7 residues pruned to eliminate duplicates Z: 10 11.566 1.961 0.416 0.805 0.778 0.444 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 3.961 1.469 0.277 0.292 0.857 0.714 N 1.174 8 residues pruned to eliminate duplicates Z: 12 3.690 1.690 0.176 0.344 0.636 0.273 CB 1.043 6 1.442 1.386 0.116 0.344 0.600 0.400 CB 0.823 ? Z: 8 2.123 1.593 -0.144 0.318 0.857 0.429 CB 0.839 6 1.146 1.218 0.243 0.547 0.600 0.400 N 0.539 ? Z: 8 3.174 1.429 0.453 0.230 0.714 0.571 O 1.108 8 residues pruned to eliminate duplicates Z: 8 2.149 1.419 -0.003 0.233 0.857 0.571 O 0.914 Z: 7 4.796 1.455 0.744 0.419 0.667 0.333 N 1.259 Z: 6 2.083 1.503 0.296 0.287 0.600 0.200 N 1.012 Z: 8 2.930 1.363 0.806 0.273 0.857 0.286 CB 0.679 6 1.991 1.239 0.091 0.298 0.800 0.400 CA 1.032 ? Z: 6 4.690 1.453 0.159 0.593 1.000 0.600 CB 1.140 Z: 9 5.258 1.514 0.958 0.261 0.750 0.250 N 1.099 Z: 11 5.133 1.470 0.535 0.392 0.800 0.700 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 2.625 1.602 0.126 0.323 0.750 0.250 O 0.833 Using tripeptides from previous cycle as seeds Z: 7 5.946 1.389 0.734 0.614 0.833 0.667 N 1.086 8 residues pruned to eliminate duplicates Z: 6 3.908 1.366 0.384 0.315 1.000 0.400 C 1.135 Z: 6 7.718 1.565 0.380 0.812 1.000 0.600 O 1.218 7 residues pruned to eliminate duplicates Z: 6 7.950 1.556 0.377 0.745 1.000 0.400 N 1.333 6 residues pruned to eliminate duplicates Z: 7 6.190 1.804 0.383 0.657 0.667 0.500 N 1.313 7 residues pruned to eliminate duplicates Z: 7 3.338 1.779 0.301 0.557 0.500 0.167 CB 1.114 Z: 6 7.099 1.909 0.239 0.775 0.800 0.600 CB 1.316 13 residues pruned to eliminate duplicates Z: 9 6.039 1.746 0.202 0.435 0.875 0.750 O 1.244 6 residues pruned to eliminate duplicates Z: 6 2.126 1.732 0.407 0.100 0.600 0.200 CB 1.084 6 residues pruned to eliminate duplicates Z: 8 5.309 1.731 0.354 0.274 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 9 2.398 1.599 0.079 0.273 0.500 0.375 CB 1.271 3 residues pruned to eliminate duplicates Z: 6 4.769 1.701 0.171 0.520 0.800 0.400 N 1.312 Z: 6 5.091 1.413 0.480 0.533 1.000 0.600 N 1.054 6 residues pruned to eliminate duplicates Z: 6 5.596 1.460 0.353 0.609 1.000 0.400 O 1.142 5 residues pruned to eliminate duplicates Z: 8 4.799 1.541 0.391 0.612 0.714 0.429 CB 1.065 Z: 6 6.418 1.605 0.813 0.488 0.800 0.600 O 1.248 8 residues pruned to eliminate duplicates Z: 12 6.843 1.660 0.209 0.674 0.909 0.636 CB 0.963 Z: 10 4.305 1.843 -0.050 0.658 0.889 0.556 CB 0.796 10 residues pruned to eliminate duplicates Z: 10 6.391 1.891 -0.090 0.511 0.889 0.222 N 1.377 18 residues pruned to eliminate duplicates Z: 7 5.221 1.900 -0.012 0.844 1.000 0.833 CB 0.845 15 residues pruned to eliminate duplicates Z: 6 5.059 1.800 -0.147 0.668 0.800 0.800 CB 1.576 6 residues pruned to eliminate duplicates Z: 10 7.146 1.903 -0.086 0.487 1.000 0.444 N 1.387 9 residues pruned to eliminate duplicates Z: 13 7.176 1.565 0.125 0.606 1.000 0.667 CB 1.063 11 residues pruned to eliminate duplicates Z: 11 11.462 1.686 0.288 0.792 1.000 0.500 O 1.292 12 residues pruned to eliminate duplicates Z: 8 9.456 1.854 0.089 0.853 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 6 3.380 1.487 0.213 0.380 1.000 0.600 N 0.953 Z: 10 13.009 1.941 0.201 0.791 1.000 0.778 O 1.441 10 residues pruned to eliminate duplicates Z: 22 8.860 1.707 0.496 0.344 0.762 0.476 CB 1.178 22 residues pruned to eliminate duplicates Z: 11 12.545 2.007 0.301 0.574 0.900 0.700 O 1.572 11 residues pruned to eliminate duplicates Z: 9 13.913 1.853 0.656 0.639 1.000 0.625 O 1.407 9 residues pruned to eliminate duplicates Z: 10 9.387 1.882 0.695 0.423 0.778 0.667 CB 1.366 Z: 10 11.133 1.929 0.770 0.768 1.000 0.778 CB 0.857 20 residues pruned to eliminate duplicates Z: 6 4.123 1.884 0.282 0.546 0.600 0.600 N 1.216 Z: 7 16.973 1.907 0.736 0.764 1.000 0.667 N 1.655 13 residues pruned to eliminate duplicates Z: 6 2.500 2.068 0.012 0.405 0.600 0.200 CB 0.983 6 residues pruned to eliminate duplicates Z: 8 5.211 1.947 -0.035 0.495 0.857 0.571 CB 1.229 8 residues pruned to eliminate duplicates Z: 14 6.390 1.763 0.324 0.420 0.923 0.538 CB 0.894 13 residues pruned to eliminate duplicates Z: 8 10.172 1.859 0.161 0.620 1.000 0.857 CB 1.590 11 residues pruned to eliminate duplicates Z: 8 6.144 2.034 -0.033 0.467 1.000 0.857 CB 1.220 8 residues pruned to eliminate duplicates Z: 17 6.632 1.888 -0.137 0.440 0.938 0.562 CB 1.156 26 residues pruned to eliminate duplicates Z: 8 9.246 1.759 0.855 0.606 0.857 0.714 CB 1.130 6 residues pruned to eliminate duplicates Z: 6 12.974 2.160 0.476 0.706 1.000 0.800 CB 1.509 6 residues pruned to eliminate duplicates Z: 6 13.463 2.190 0.401 0.604 1.000 0.600 CB 1.777 7 residues pruned to eliminate duplicates Z: 7 13.803 2.060 0.595 0.699 0.833 0.667 N 1.717 6 residues pruned to eliminate duplicates Z: 7 10.900 2.064 0.311 0.718 0.833 0.667 CB 1.619 7 residues pruned to eliminate duplicates Z: 6 3.972 1.725 0.316 0.249 0.800 0.400 CB 1.306 Z: 7 7.377 1.792 0.093 0.647 1.000 0.333 CB 1.340 5 residues pruned to eliminate duplicates Z: 7 4.525 1.461 0.422 0.528 0.667 0.667 O 1.298 5 residues pruned to eliminate duplicates Z: 11 8.762 1.581 0.305 0.720 0.900 0.500 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 6.612 1.517 0.228 0.669 1.000 0.556 CB 1.011 10 residues pruned to eliminate duplicates Z: 7 8.371 2.119 0.116 0.693 0.833 0.500 CB 1.452 Z: 8 10.142 1.962 0.099 0.820 1.000 0.714 CB 1.347 7 residues pruned to eliminate duplicates Z: 9 8.987 2.010 0.120 0.693 1.000 0.375 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 5.626 2.248 -0.048 0.719 0.800 0.200 CB 1.206 6 residues pruned to eliminate duplicates Z: 6 9.479 2.139 0.144 0.822 1.000 1.000 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 4.578 1.979 -0.195 0.715 0.875 0.625 CB 0.956 9 residues pruned to eliminate duplicates Z: 6 7.509 2.005 0.430 0.390 0.800 0.200 N 1.645 Z: 6 9.326 1.864 0.368 0.580 1.000 0.200 CB 1.516 6 residues pruned to eliminate duplicates Z: 6 6.189 1.805 0.276 0.334 1.000 0.600 N 1.441 6 residues pruned to eliminate duplicates Z: 8 8.898 1.814 0.513 0.393 1.000 0.571 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 2.178 1.937 0.476 0.520 0.600 0.400 CB 0.557 Z: 8 5.125 1.919 0.460 0.630 0.714 0.571 CB 0.857 12 residues pruned to eliminate duplicates Z: 7 11.725 1.865 0.670 0.810 0.833 0.500 CB 1.409 7 residues pruned to eliminate duplicates Z: 6 14.702 2.292 0.314 0.772 1.000 0.200 CB 1.716 8 residues pruned to eliminate duplicates Z: 7 7.681 2.093 0.637 0.623 0.500 0.500 CB 1.629 6 residues pruned to eliminate duplicates Z: 8 10.574 1.981 0.294 0.840 0.857 0.714 CB 1.357 8 residues pruned to eliminate duplicates Z: 6 8.933 1.896 0.157 0.629 1.000 0.800 N 1.614 5 residues pruned to eliminate duplicates Z: 11 6.764 1.484 0.483 0.524 0.800 0.600 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 7.613 1.835 0.245 0.595 0.857 0.714 CB 1.342 9 residues pruned to eliminate duplicates Z: 6 9.628 1.837 0.357 0.720 1.000 0.600 O 1.416 7 residues pruned to eliminate duplicates Z: 6 8.272 1.794 0.502 0.578 1.000 0.200 O 1.274 6 residues pruned to eliminate duplicates Z: 8 8.242 1.747 0.275 0.555 1.000 0.286 CB 1.326 6 residues pruned to eliminate duplicates Z: 6 2.259 1.467 -0.015 0.686 0.800 0.400 CB 0.737 6 residues pruned to eliminate duplicates Z: 8 9.068 1.650 0.498 0.653 1.000 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 9 8.167 1.631 0.542 0.582 0.875 0.250 CB 1.212 9 residues pruned to eliminate duplicates Z: 8 8.258 1.750 0.163 0.867 1.000 0.571 CB 1.123 Z: 9 7.690 1.723 0.117 0.767 0.875 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 13 6.645 1.667 0.280 0.352 0.833 0.417 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 7.157 1.646 0.355 0.764 0.857 0.714 O 1.120 10 residues pruned to eliminate duplicates Z: 10 13.516 2.029 0.695 0.819 0.778 0.778 CB 1.277 7 residues pruned to eliminate duplicates Z: 15 14.341 1.918 0.455 0.858 0.929 0.786 CB 1.089 20 residues pruned to eliminate duplicates Z: 9 8.536 1.806 0.310 0.842 0.875 0.625 CB 1.087 11 residues pruned to eliminate duplicates Z: 16 15.098 1.962 0.403 0.858 0.867 0.733 CB 1.203 20 residues pruned to eliminate duplicates Z: 15 17.511 1.958 0.414 0.872 1.000 0.857 CB 1.232 16 residues pruned to eliminate duplicates Z: 10 16.019 2.026 0.455 0.794 1.000 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 16.559 1.931 0.754 0.817 1.000 0.800 CB 1.174 10 residues pruned to eliminate duplicates Z: 13 17.219 1.876 0.655 0.814 0.917 0.583 N 1.330 13 residues pruned to eliminate duplicates Z: 10 12.982 2.090 0.469 0.642 0.889 0.444 CB 1.388 10 residues pruned to eliminate duplicates Z: 14 18.017 1.792 0.762 0.748 1.000 0.692 CB 1.268 11 residues pruned to eliminate duplicates Z: 7 17.060 2.110 0.577 0.767 1.000 0.500 CB 1.651 7 residues pruned to eliminate duplicates Z: 6 3.413 1.688 0.427 0.370 0.800 0.400 N 0.910 Z: 7 10.454 1.795 0.469 0.723 1.000 0.667 CA 1.323 16 residues pruned to eliminate duplicates Z: 10 9.881 1.712 0.430 0.717 0.889 0.667 N 1.243 12 residues pruned to eliminate duplicates Z: 7 15.444 1.881 0.645 0.808 1.000 0.667 N 1.558 8 residues pruned to eliminate duplicates Z: 6 11.650 1.859 0.823 0.706 1.000 0.400 CB 1.275 6 residues pruned to eliminate duplicates Z: 6 5.479 1.838 0.957 0.591 0.600 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 2.765 1.532 0.145 0.543 0.833 0.500 CB 0.740 Z: 13 15.222 1.925 0.627 0.667 0.833 0.417 CB 1.442 20 residues pruned to eliminate duplicates Z: 7 4.257 1.645 0.201 0.506 0.667 0.500 CB 1.312 7 residues pruned to eliminate duplicates Z: 16 11.326 1.894 0.532 0.313 0.800 0.333 N 1.550 9 residues pruned to eliminate duplicates Z: 13 15.871 1.836 0.795 0.818 0.833 0.500 CB 1.266 13 residues pruned to eliminate duplicates Z: 12 9.661 1.955 0.512 0.404 0.727 0.364 CB 1.499 12 residues pruned to eliminate duplicates Z: 23 10.201 1.790 0.509 0.471 0.773 0.364 CB 1.074 23 residues pruned to eliminate duplicates Z: 17 17.304 2.015 0.542 0.607 0.812 0.438 CB 1.548 17 residues pruned to eliminate duplicates Z: 12 15.282 1.923 0.857 0.826 0.818 0.545 CB 1.189 12 residues pruned to eliminate duplicates Z: 13 13.613 1.909 0.557 0.646 0.833 0.333 CB 1.384 13 residues pruned to eliminate duplicates Z: 13 14.941 2.018 0.565 0.668 0.750 0.500 CB 1.559 13 residues pruned to eliminate duplicates Z: 17 16.050 1.917 0.613 0.523 0.938 0.438 N 1.353 15 residues pruned to eliminate duplicates Z: 15 16.406 1.846 0.569 0.685 0.929 0.500 CB 1.376 15 residues pruned to eliminate duplicates Z: 7 4.920 1.677 0.658 0.250 0.667 0.000 N 1.445 5 residues pruned to eliminate duplicates Z: 9 12.490 2.026 0.422 0.631 1.000 0.625 N 1.356 11 residues pruned to eliminate duplicates Z: 9 9.253 2.010 0.231 0.544 1.000 0.500 N 1.267 9 residues pruned to eliminate duplicates Z: 9 12.470 2.078 0.511 0.516 1.000 0.875 N 1.382 9 residues pruned to eliminate duplicates Z: 9 10.990 2.032 0.241 0.676 1.000 0.875 N 1.311 9 residues pruned to eliminate duplicates Z: 7 5.382 2.060 0.081 0.645 0.833 0.667 N 1.034 7 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 10 D: 15 E: 11 F: 15 G: 10 H: 6 I: 9 J: 12 K: 6 L: 8 M: 6 N: 16 O: 8 P: 7 Q: 7 R: 7 S: 7 T: 12 U: 19 V: 10 W: 22 X: 9 Y: 13 CC for partial structure against native data = 16.23 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.447, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.586 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.640 for dens.mod. cycle 4 = 0.300, Contrast = 0.559, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2536 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 637 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.117 1.338 0.630 0.681 0.875 0.500 CB 1.116 B: 10 10.434 1.588 0.747 0.740 0.889 0.556 CB 1.138 C: 7 4.970 1.646 0.469 0.457 0.667 0.500 N 1.316 D: 9 4.195 1.698 0.490 0.295 0.625 0.250 CB 1.179 E: 10 2.797 1.618 0.292 0.312 0.667 0.444 CB 0.824 F: 6 6.671 2.033 0.474 0.794 0.600 0.600 CB 1.282 G: 6 10.460 1.904 0.641 0.745 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates H: 7 2.680 1.638 0.392 0.365 0.500 0.500 O 1.110 I: 10 15.909 1.941 0.590 0.868 1.000 0.667 CB 1.256 6 residues pruned to eliminate duplicates J: 8 10.161 1.856 0.558 0.471 1.000 0.286 CB 1.368 K: 9 19.419 2.125 0.652 0.849 1.000 0.875 CB 1.450 10 residues pruned to eliminate duplicates L: 9 14.685 2.120 0.736 0.691 0.875 0.625 CB 1.353 9 residues pruned to eliminate duplicates M: 10 3.408 1.660 0.116 0.419 0.778 0.444 CB 0.858 N: 7 3.760 1.613 0.203 0.295 0.833 0.500 CB 1.195 O: 6 13.461 1.871 0.819 0.856 1.000 1.000 CB 1.305 P: 6 7.074 1.999 0.049 0.732 0.800 0.800 CB 1.531 5 residues pruned to eliminate duplicates Q: 7 6.686 1.881 0.644 0.684 0.667 0.333 CB 1.119 8 residues pruned to eliminate duplicates R: 7 5.940 1.559 0.779 0.324 0.833 0.667 N 1.273 S: 7 6.825 1.560 0.970 0.847 1.000 0.833 CB 0.673 T: 6 2.869 1.884 -0.084 0.478 1.000 0.400 CB 0.760 6 residues pruned to eliminate duplicates U: 6 4.203 1.763 0.372 0.508 0.600 0.400 N 1.286 V: 6 2.505 1.312 0.392 0.437 0.600 0.400 CB 1.091 6 residues pruned to eliminate duplicates W: 7 2.970 1.733 0.609 0.349 0.667 0.500 CB 0.768 X: 6 3.379 1.430 0.352 0.465 0.800 0.600 N 1.012 Y: 7 3.858 1.650 0.760 0.428 0.500 0.500 CB 1.169 Z: 12 8.477 1.280 0.747 0.664 0.909 0.909 O 1.081 Z: 7 5.796 1.695 0.723 0.241 0.833 0.667 N 1.312 Z: 7 2.933 1.664 0.375 0.246 0.500 0.500 O 1.403 Z: 13 5.943 1.529 0.318 0.539 0.750 0.500 N 1.092 Z: 8 3.962 1.413 0.535 0.328 0.857 0.571 N 0.973 Z: 7 5.928 1.637 0.086 0.657 1.000 0.500 CB 1.177 Z: 6 3.394 1.786 0.066 0.269 0.800 0.600 O 1.296 6 residues pruned to eliminate duplicates Z: 7 5.551 1.725 0.053 0.712 0.833 0.833 CB 1.235 Z: 6 3.861 1.689 0.275 0.299 0.800 0.400 CB 1.255 Z: 9 3.851 1.454 0.392 0.550 0.875 0.500 CB 0.732 9 residues pruned to eliminate duplicates Z: 6 13.128 1.936 0.657 0.864 1.000 1.000 CB 1.341 7 residues pruned to eliminate duplicates Z: 9 4.206 1.607 0.237 0.185 0.875 0.375 N 1.249 Z: 11 6.004 1.838 0.358 0.289 0.800 0.400 CB 1.205 Z: 7 2.297 1.464 0.528 0.270 0.667 0.333 CB 0.816 Z: 7 3.553 1.574 -0.201 0.584 1.000 0.500 N 1.063 7 1.717 1.615 0.711 0.250 0.833 0.500 CB 0.406 ? Z: 6 4.560 1.499 -0.058 0.635 1.000 1.000 N 1.273 Z: 9 3.905 1.709 0.033 0.493 0.625 0.375 CB 1.261 Z: 7 5.194 1.588 0.306 0.823 0.833 0.500 CB 0.927 5 residues pruned to eliminate duplicates Z: 6 7.974 1.629 0.278 0.795 1.000 0.800 O 1.322 Z: 8 2.629 1.504 0.652 0.335 0.429 0.429 N 1.117 Z: 7 5.279 1.829 0.172 0.421 1.000 0.500 CB 1.091 6 residues pruned to eliminate duplicates Z: 8 3.095 1.524 0.770 0.442 0.857 0.571 CB 0.537 6 residues pruned to eliminate duplicates Z: 6 4.040 1.681 0.801 0.507 0.600 0.400 N 0.987 Z: 6 8.839 1.878 0.780 0.449 0.800 0.600 CB 1.558 Z: 10 2.663 1.669 0.332 0.442 0.667 0.444 CB 0.636 6 0.880 1.101 1.080 0.645 1.000 0.600 CB 0.150 ? Z: 7 2.113 1.459 -0.043 0.756 0.833 0.833 CB 0.590 Z: 12 5.447 1.683 0.274 0.342 0.818 0.455 CB 1.111 Z: 7 7.130 1.591 0.696 0.757 1.000 0.667 CB 0.858 Z: 7 6.114 1.500 0.333 0.575 0.833 0.333 CA 1.393 Z: 6 2.618 1.401 0.147 0.422 0.800 0.600 CB 0.988 Z: 6 5.001 1.462 0.665 0.455 0.800 0.600 CA 1.203 6 1.258 1.498 0.154 0.476 0.600 0.600 CB 0.556 ? Z: 6 3.795 1.782 0.089 0.470 0.800 0.600 CB 1.127 Z: 7 2.890 1.789 -0.201 0.356 0.667 0.333 CB 1.447 Z: 6 5.592 1.744 0.456 0.492 0.800 0.800 CB 1.241 Z: 7 9.226 1.602 0.686 0.827 1.000 1.000 N 1.051 Z: 6 3.558 1.615 0.439 0.588 0.600 0.400 CB 1.049 6 1.588 1.509 -0.292 0.290 0.800 0.600 O 1.052 ? Z: 6 6.568 1.438 0.448 0.836 1.000 0.600 CB 1.056 Z: 10 3.982 1.410 0.259 0.371 1.000 0.444 CB 0.858 Z: 9 4.739 1.657 0.239 0.545 0.750 0.500 CB 1.041 Z: 8 5.471 1.571 0.397 0.515 0.857 0.286 N 1.083 Z: 6 2.064 1.433 0.220 0.370 0.600 0.400 N 1.012 Z: 8 2.816 1.433 0.239 0.210 0.714 0.429 CB 1.183 Z: 6 5.961 1.598 -0.107 0.827 1.000 1.000 CB 1.408 Z: 6 3.320 1.882 1.056 0.379 0.400 0.400 CB 1.091 Z: 7 3.914 1.352 0.658 0.671 0.833 0.500 CB 0.731 Z: 11 5.535 1.632 0.316 0.350 0.800 0.500 CB 1.199 11 residues pruned to eliminate duplicates Z: 8 5.185 1.492 0.519 0.659 0.714 0.286 O 1.045 Z: 8 4.266 1.487 -0.046 0.539 1.000 0.714 N 1.094 Z: 6 3.509 1.574 0.401 0.266 0.800 0.800 N 1.162 Z: 10 4.354 1.465 0.339 0.404 0.778 0.556 N 1.053 Z: 8 2.519 1.313 0.549 0.253 0.857 0.429 N 0.725 6 1.735 1.635 0.352 0.861 0.800 0.600 CB 0.322 ? Z: 7 2.201 1.303 0.434 0.376 0.667 0.333 CB 0.823 Z: 6 4.064 1.757 -0.014 0.462 0.800 0.600 O 1.364 Z: 6 4.546 1.550 0.389 0.367 0.800 0.800 CB 1.362 Z: 6 2.054 1.513 0.080 0.296 0.800 0.400 CB 0.883 Z: 6 3.106 1.274 0.757 0.299 0.800 0.800 CB 0.971 Z: 14 15.567 1.665 0.629 0.844 1.000 0.769 CB 1.185 Z: 9 4.065 1.710 0.546 0.199 0.750 0.375 CB 1.037 Z: 8 4.628 1.663 0.045 0.384 0.857 0.571 CB 1.329 7 residues pruned to eliminate duplicates Z: 11 3.099 1.509 0.242 0.302 0.700 0.400 N 0.932 Z: 9 4.006 1.525 0.380 0.353 0.625 0.375 CB 1.263 Z: 9 10.929 1.487 0.541 0.778 1.000 0.750 N 1.320 Z: 7 5.347 1.781 0.409 0.582 0.833 0.667 CB 0.965 Z: 8 2.496 1.358 0.370 0.282 0.857 0.571 CB 0.756 Z: 9 2.827 1.460 0.348 0.292 0.625 0.375 CB 1.026 Z: 18 3.718 1.538 0.094 0.211 0.647 0.412 CB 1.165 Z: 8 2.056 1.238 0.743 0.240 0.714 0.429 CB 0.681 Z: 15 6.110 1.628 0.738 0.205 0.786 0.357 CB 1.042 6 1.209 1.322 0.356 0.293 0.600 0.400 N 0.634 ? Z: 10 5.896 1.741 0.349 0.450 0.778 0.667 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 5.422 1.824 0.441 0.208 1.000 0.429 CB 1.101 Z: 6 2.159 1.496 0.348 0.464 0.600 0.600 CB 0.828 Z: 9 5.239 1.634 0.555 0.350 0.750 0.375 N 1.144 8 1.841 1.678 0.022 0.212 0.571 0.429 CB 0.997 ? 6 0.771 1.360 0.795 0.100 0.600 0.200 CB 0.392 ? Z: 15 5.931 1.732 0.240 0.347 0.786 0.500 CB 1.108 Z: 7 2.557 1.723 0.736 0.247 0.500 0.333 CB 0.935 Z: 7 2.840 1.613 0.508 0.236 0.500 0.333 CB 1.295 Z: 6 3.017 1.497 0.118 0.427 0.800 0.400 O 1.088 6 residues pruned to eliminate duplicates Z: 8 7.255 1.925 0.354 0.495 0.857 0.571 CB 1.233 Z: 7 2.345 1.671 -0.124 0.119 0.833 0.500 CB 1.268 Z: 7 3.078 1.675 0.331 0.247 0.667 0.500 CB 1.131 Z: 8 6.209 1.839 0.248 0.453 1.000 0.571 CB 1.074 Z: 15 7.950 1.432 0.969 0.371 0.857 0.500 CB 1.009 Z: 7 5.220 1.683 0.708 0.268 0.833 0.333 N 1.158 Z: 18 4.588 1.510 0.166 0.203 0.882 0.294 CB 1.019 12 residues pruned to eliminate duplicates Z: 10 4.744 1.600 0.311 0.240 0.889 0.444 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 3.344 1.661 0.047 0.322 0.857 0.571 CB 1.031 Z: 7 2.022 1.211 0.246 0.363 0.667 0.500 N 0.951 Z: 9 4.339 1.469 0.165 0.420 0.875 0.500 CB 1.113 Z: 9 3.086 1.390 0.436 0.187 0.750 0.250 CB 1.061 Z: 11 4.615 1.474 0.025 0.546 0.900 0.600 CB 1.027 Z: 6 5.399 1.564 0.688 0.835 0.800 0.800 N 0.856 Z: 8 2.078 1.519 0.325 0.349 0.571 0.286 CB 0.804 8 1.805 1.522 0.159 0.291 0.571 0.429 CB 0.855 ? Z: 7 10.213 1.521 0.946 0.797 1.000 1.000 N 1.086 8 residues pruned to eliminate duplicates Z: 6 2.435 1.555 0.466 0.328 0.600 0.400 CB 0.961 Z: 8 3.230 1.279 0.489 0.486 0.714 0.571 O 0.910 Z: 15 5.428 1.478 0.457 0.302 0.786 0.357 N 1.069 Z: 9 5.922 1.541 1.197 0.186 0.750 0.250 N 1.201 Z: 9 5.842 1.638 0.358 0.362 1.000 0.500 CB 1.077 Z: 13 7.807 1.591 0.656 0.345 0.833 0.500 CB 1.215 13 residues pruned to eliminate duplicates Z: 6 4.100 1.248 0.825 0.617 0.800 0.600 CB 0.901 Z: 6 2.347 1.667 0.263 0.300 0.600 0.400 CB 1.039 Z: 13 7.138 1.548 0.844 0.319 0.750 0.250 N 1.175 8 residues pruned to eliminate duplicates Z: 6 4.469 1.411 -0.052 0.749 1.000 0.800 CB 1.196 Z: 6 4.898 1.631 0.360 0.609 0.800 0.400 CB 1.114 7 1.481 1.408 0.425 0.287 0.667 0.500 CB 0.574 ? Z: 7 2.672 1.389 0.183 0.311 1.000 0.333 O 0.819 9 1.844 1.530 0.292 0.276 0.750 0.500 CB 0.567 ? Z: 10 2.651 1.488 0.366 0.178 0.778 0.222 N 0.824 Z: 8 6.558 1.608 -0.024 0.791 1.000 0.571 O 1.223 18 residues pruned to eliminate duplicates Z: 8 2.692 1.437 0.386 0.401 0.571 0.571 CB 0.992 6 1.844 1.588 0.063 0.456 1.000 0.600 CB 0.511 ? Z: 6 2.876 1.576 -0.098 0.293 1.000 0.600 CB 1.140 Z: 10 3.695 1.309 0.736 0.346 0.778 0.556 N 0.824 Z: 6 4.041 1.657 -0.016 0.552 0.800 0.400 CB 1.318 Z: 8 4.556 1.278 0.790 0.327 0.857 0.714 N 1.062 Z: 8 8.174 1.491 0.696 0.723 0.857 0.571 CB 1.166 Z: 7 2.989 1.551 0.033 0.432 0.667 0.500 O 1.226 Z: 7 2.192 1.531 0.247 0.248 0.667 0.167 N 0.940 Z: 9 2.570 1.403 0.468 0.280 0.625 0.250 O 0.905 Z: 6 2.450 1.183 0.884 0.294 0.800 0.600 O 0.775 Z: 9 6.718 1.724 0.927 0.572 0.625 0.375 CB 1.067 6 1.631 1.509 -0.269 0.550 0.800 0.600 CB 0.787 ? Z: 6 3.704 1.434 0.355 0.622 0.800 0.600 CB 0.950 6 1.097 1.068 -0.122 0.491 0.600 0.400 CB 0.879 ? Z: 6 2.989 1.278 0.911 0.254 0.800 0.600 O 0.908 Z: 6 4.832 1.444 0.436 0.635 1.000 0.800 O 0.918 6 residues pruned to eliminate duplicates Z: 8 4.058 1.513 0.116 0.362 0.857 0.571 CB 1.230 6 0.958 1.296 0.052 0.296 0.600 0.600 N 0.658 ? Z: 6 3.069 1.281 0.059 0.390 1.000 0.800 N 1.136 Z: 7 3.269 1.460 0.070 0.490 0.833 0.333 CB 1.036 Z: 6 3.142 1.429 0.529 0.349 0.800 0.400 CB 0.947 Z: 9 3.933 1.444 0.525 0.274 0.750 0.500 O 1.088 Z: 6 2.784 1.419 0.029 0.471 0.800 0.800 N 1.098 Z: 9 2.041 1.466 0.309 0.186 0.625 0.250 CB 0.876 Using tripeptides from previous cycle as seeds Z: 9 7.962 1.742 0.281 0.632 0.875 0.625 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 6.397 1.765 0.390 0.666 0.857 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 6.377 1.855 0.535 0.521 0.833 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 10 5.865 1.828 0.700 0.371 0.556 0.556 CB 1.300 10 residues pruned to eliminate duplicates Z: 9 6.360 1.730 0.709 0.401 0.625 0.375 O 1.350 9 residues pruned to eliminate duplicates Z: 8 4.397 1.499 0.322 0.374 0.857 0.143 O 1.120 Z: 7 3.810 1.223 0.582 0.514 0.833 0.000 N 0.952 5 residues pruned to eliminate duplicates Z: 9 23.153 2.216 0.992 0.871 0.875 0.750 CB 1.545 9 residues pruned to eliminate duplicates Z: 11 16.801 1.901 1.023 0.744 0.900 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 10 10.516 2.040 0.510 0.521 0.667 0.556 CB 1.671 10 residues pruned to eliminate duplicates Z: 8 14.001 2.262 0.825 0.575 0.714 0.571 CB 1.670 8 residues pruned to eliminate duplicates Z: 9 7.759 1.748 0.483 0.591 0.750 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 8 12.926 1.903 0.897 0.853 1.000 1.000 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 19.559 2.021 0.721 0.859 1.000 1.000 CB 1.379 10 residues pruned to eliminate duplicates Z: 12 12.830 1.887 0.780 0.549 0.727 0.455 N 1.510 12 residues pruned to eliminate duplicates Z: 6 3.099 1.547 0.225 0.238 0.800 0.400 CB 1.239 Z: 12 4.069 1.616 0.348 0.220 0.636 0.545 CB 1.229 12 residues pruned to eliminate duplicates Z: 7 4.072 1.455 0.211 0.482 0.833 0.500 O 1.153 Z: 8 5.868 1.462 0.144 0.668 1.000 0.714 O 1.135 6 residues pruned to eliminate duplicates Z: 8 6.604 1.360 0.399 0.719 1.000 0.571 N 1.076 Z: 6 4.879 1.509 0.438 0.608 0.800 0.600 O 1.135 Z: 6 3.976 1.544 0.331 0.339 0.800 0.400 N 1.289 Z: 6 10.119 1.756 0.382 0.763 1.000 0.600 O 1.477 6 residues pruned to eliminate duplicates Z: 7 8.544 1.652 0.340 0.632 1.000 0.667 N 1.391 7 residues pruned to eliminate duplicates Z: 8 4.845 1.487 0.558 0.546 0.857 0.429 N 0.881 Z: 7 4.135 1.733 -0.136 0.406 1.000 0.500 CB 1.245 Z: 8 2.753 1.280 0.355 0.346 0.857 0.571 N 0.827 Z: 6 3.607 1.382 0.344 0.590 0.800 0.600 O 0.996 Z: 6 5.625 1.407 0.335 0.764 1.000 0.800 O 1.059 6 residues pruned to eliminate duplicates Z: 7 4.033 1.415 0.213 0.434 1.000 0.500 O 1.026 Z: 8 9.165 1.603 0.139 0.866 1.000 0.714 N 1.388 6 residues pruned to eliminate duplicates Z: 8 6.611 1.592 -0.087 0.858 1.000 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 9.978 1.667 0.143 0.896 1.000 1.000 CB 1.418 16 residues pruned to eliminate duplicates Z: 9 7.211 1.669 0.278 0.796 0.875 0.625 CB 1.054 8 residues pruned to eliminate duplicates Z: 8 5.800 1.637 0.225 0.803 0.857 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 7 3.619 1.870 0.204 0.538 0.833 0.333 CB 0.759 7 residues pruned to eliminate duplicates Z: 13 8.349 1.859 0.078 0.405 1.000 0.667 CB 1.330 8 residues pruned to eliminate duplicates Z: 6 6.789 2.036 -0.067 0.497 1.000 0.800 CB 1.602 6 residues pruned to eliminate duplicates Z: 20 7.517 1.729 0.156 0.370 0.842 0.632 CB 1.179 13 residues pruned to eliminate duplicates Z: 6 9.550 2.071 0.303 0.630 1.000 0.800 CB 1.400 8 residues pruned to eliminate duplicates Z: 7 6.255 1.977 0.164 0.584 0.833 0.667 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 6.178 2.013 0.103 0.621 0.833 0.833 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 6.020 2.015 0.392 0.655 0.600 0.600 CB 1.385 6 residues pruned to eliminate duplicates Z: 8 5.656 1.924 0.735 0.383 0.571 0.143 CB 1.270 7 residues pruned to eliminate duplicates Z: 9 6.775 1.566 0.319 0.666 0.875 0.750 N 1.136 Z: 6 5.771 1.390 0.308 0.694 1.000 0.600 O 1.188 6 residues pruned to eliminate duplicates Z: 9 7.042 1.524 0.309 0.618 0.875 0.500 O 1.276 9 residues pruned to eliminate duplicates Z: 9 7.818 2.053 -0.012 0.845 0.875 0.750 CB 1.157 Z: 8 4.428 1.753 0.649 0.375 0.714 0.571 CB 0.926 4 residues pruned to eliminate duplicates Z: 8 9.118 1.730 0.606 0.468 1.000 0.429 O 1.282 4 residues pruned to eliminate duplicates Z: 8 4.312 1.791 0.684 0.477 0.571 0.429 CB 0.968 Z: 7 7.969 1.955 0.413 0.709 0.667 0.500 N 1.462 7 residues pruned to eliminate duplicates Z: 6 13.321 2.086 0.681 0.738 0.800 0.800 CB 1.716 6 residues pruned to eliminate duplicates Z: 6 11.980 1.987 0.869 0.849 0.800 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 6 7.004 1.580 0.441 0.696 1.000 0.800 CB 1.150 Z: 7 5.146 1.273 0.324 0.784 1.000 1.000 CB 0.971 12 residues pruned to eliminate duplicates Z: 7 3.883 1.365 0.579 0.787 1.000 0.500 CB 0.571 Z: 8 6.727 1.570 0.134 0.839 1.000 0.857 CB 1.067 12 residues pruned to eliminate duplicates Z: 16 10.283 1.723 0.405 0.786 0.867 0.667 CB 0.984 16 residues pruned to eliminate duplicates Z: 10 7.832 1.757 0.179 0.823 1.000 0.556 CB 0.953 10 residues pruned to eliminate duplicates Z: 7 13.979 2.149 0.522 0.771 0.833 0.667 O 1.647 7 residues pruned to eliminate duplicates Z: 9 11.731 2.126 0.249 0.720 0.875 0.750 N 1.463 9 residues pruned to eliminate duplicates Z: 10 14.229 2.032 0.551 0.775 0.889 0.667 N 1.327 10 residues pruned to eliminate duplicates Z: 8 10.523 2.128 0.377 0.556 1.000 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 12 5.442 1.812 0.535 0.390 0.636 0.273 CB 1.042 12 residues pruned to eliminate duplicates Z: 9 16.865 2.009 0.746 0.726 1.000 0.500 CB 1.386 9 residues pruned to eliminate duplicates Z: 9 10.155 1.757 0.809 0.714 0.750 0.625 O 1.240 9 residues pruned to eliminate duplicates Z: 10 10.583 1.722 0.797 0.767 0.778 0.444 N 1.157 10 residues pruned to eliminate duplicates Z: 6 16.266 1.973 1.020 0.800 1.000 0.600 CB 1.405 6 residues pruned to eliminate duplicates Z: 11 11.708 1.679 0.852 0.562 0.900 0.400 CB 1.246 11 residues pruned to eliminate duplicates Z: 6 4.657 1.867 0.571 0.452 0.800 0.400 N 0.932 Z: 11 6.052 1.605 0.294 0.683 0.600 0.400 N 1.298 Z: 7 8.214 1.834 0.426 0.544 0.833 0.333 CA 1.474 11 residues pruned to eliminate duplicates Z: 8 10.570 2.024 0.180 0.639 0.857 0.571 CB 1.714 7 residues pruned to eliminate duplicates Z: 8 9.982 1.728 0.483 0.739 0.857 0.571 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 9.567 1.610 0.571 0.897 0.875 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 10 8.613 1.848 0.596 0.645 0.778 0.667 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 6.926 1.861 0.293 0.475 0.714 0.000 CB 1.562 Z: 6 2.190 1.899 0.571 0.163 0.400 0.400 CB 1.238 Z: 10 5.684 1.711 0.727 0.483 0.667 0.333 CB 0.979 8 residues pruned to eliminate duplicates Z: 12 9.191 1.680 0.881 0.777 0.909 0.455 CB 0.755 9 residues pruned to eliminate duplicates Z: 6 7.964 1.729 0.834 0.621 0.800 0.200 N 1.253 6 residues pruned to eliminate duplicates Z: 7 3.248 1.841 0.525 0.455 0.500 0.167 CB 0.989 8 residues pruned to eliminate duplicates Z: 11 10.190 1.652 0.950 0.582 0.800 0.500 CB 1.156 11 residues pruned to eliminate duplicates Z: 14 13.177 1.617 0.679 0.845 1.000 0.538 CB 1.001 13 residues pruned to eliminate duplicates Z: 11 9.118 1.638 0.875 0.643 0.700 0.200 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 5.080 1.641 0.308 0.472 0.900 0.400 CB 0.856 11 residues pruned to eliminate duplicates Z: 18 8.413 1.738 0.657 0.320 0.706 0.235 N 1.224 15 residues pruned to eliminate duplicates Z: 12 8.455 1.723 0.408 0.637 0.818 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 13 5.957 1.548 0.808 0.253 0.667 0.417 CB 1.223 13 residues pruned to eliminate duplicates Z: 6 6.437 1.867 0.313 0.383 1.000 0.800 CB 1.330 Z: 6 7.193 1.820 0.334 0.580 1.000 0.800 N 1.227 5 residues pruned to eliminate duplicates Z: 9 8.261 1.734 0.474 0.661 0.875 0.625 N 1.125 7 residues pruned to eliminate duplicates Z: 10 9.917 1.761 0.539 0.573 0.889 0.667 N 1.278 9 residues pruned to eliminate duplicates Z: 11 9.726 1.658 0.516 0.626 0.900 0.800 N 1.208 10 residues pruned to eliminate duplicates Z: 9 8.827 1.934 0.462 0.571 0.750 0.625 N 1.373 9 residues pruned to eliminate duplicates Z: 9 7.120 1.963 0.189 0.534 0.875 0.625 CB 1.192 16 residues pruned to eliminate duplicates Z: 10 5.300 1.764 0.131 0.408 0.889 0.444 CB 1.097 6 1.775 1.363 0.116 0.449 0.800 0.600 N 0.687 ? 247 residues left after pruning, divided into chains as follows: A: 6 B: 12 C: 6 D: 6 E: 6 F: 7 G: 7 H: 16 I: 8 J: 10 K: 14 L: 6 M: 21 N: 7 O: 10 P: 9 Q: 8 R: 8 S: 17 T: 9 U: 17 V: 11 W: 13 X: 13 CC for partial structure against native data = 13.71 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.406, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.666 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2518 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.648 1.790 0.347 0.639 1.000 0.714 CB 1.465 B: 6 5.299 2.088 -0.333 0.814 1.000 0.800 CB 1.295 C: 8 13.148 2.113 0.332 0.871 1.000 0.857 CB 1.288 D: 9 11.035 1.777 0.254 0.712 1.000 0.625 CB 1.444 8 residues pruned to eliminate duplicates E: 10 19.018 2.055 0.797 0.923 1.000 0.889 CB 1.206 8 residues pruned to eliminate duplicates F: 11 4.282 1.653 0.216 0.297 0.600 0.300 CB 1.408 G: 7 8.009 1.741 0.624 0.469 0.833 0.667 N 1.432 H: 9 16.437 2.141 0.544 0.754 1.000 0.500 CB 1.403 9 residues pruned to eliminate duplicates I: 7 7.015 1.814 0.394 0.608 0.833 0.667 CB 1.226 J: 7 5.488 1.919 -0.074 0.352 1.000 0.667 N 1.480 K: 6 3.914 1.580 0.165 0.663 0.800 0.400 N 1.022 L: 8 5.405 1.944 0.175 0.354 0.714 0.714 N 1.466 8 residues pruned to eliminate duplicates M: 7 9.059 1.975 0.581 0.781 1.000 0.833 CB 0.925 N: 9 9.349 1.469 0.657 0.813 1.000 0.625 N 1.034 O: 9 14.582 1.887 0.449 0.814 0.875 0.750 N 1.639 P: 7 4.392 1.648 0.509 0.318 0.833 0.667 CB 1.057 Q: 7 10.815 1.844 0.868 0.581 0.833 0.833 CB 1.422 7 residues pruned to eliminate duplicates R: 8 7.020 1.656 0.285 0.855 1.000 0.714 CB 0.920 S: 8 10.926 1.763 0.669 0.851 1.000 0.571 CB 1.039 T: 6 6.493 1.905 0.672 0.830 1.000 0.600 CB 0.685 6 residues pruned to eliminate duplicates U: 7 5.840 1.914 0.171 0.657 1.000 0.667 CB 0.919 V: 12 11.212 1.865 0.310 0.784 0.818 0.545 N 1.317 8 residues pruned to eliminate duplicates W: 7 5.005 1.839 0.502 0.224 0.833 0.667 CB 1.225 X: 6 5.999 1.511 0.405 0.842 1.000 0.400 CB 0.941 6 residues pruned to eliminate duplicates Y: 8 8.726 1.477 0.782 0.855 1.000 1.000 CB 0.925 Z: 6 2.962 1.754 0.207 0.394 0.600 0.600 CB 1.166 Z: 8 5.889 1.577 0.194 0.673 0.857 0.714 N 1.176 7 0.812 1.556 0.860 0.747 1.000 0.500 CB 0.092 ? Z: 6 4.935 1.433 0.683 0.622 0.800 0.800 O 1.020 Z: 6 4.391 1.656 0.086 0.605 0.800 0.600 N 1.235 Z: 6 2.907 1.545 0.241 0.413 0.800 0.600 CB 0.928 Z: 9 8.529 1.637 0.959 0.604 0.750 0.375 CB 1.136 Z: 6 9.673 1.926 0.286 0.682 1.000 0.800 N 1.477 Z: 7 10.034 1.948 0.353 0.860 1.000 1.000 CB 1.142 Z: 6 4.374 1.628 0.179 0.550 0.800 0.400 N 1.213 Z: 6 2.559 1.954 0.247 0.251 0.600 0.400 CB 1.043 Z: 9 10.887 1.822 0.409 0.785 1.000 0.750 N 1.167 Z: 6 7.033 1.668 0.422 0.852 1.000 0.800 CB 0.981 6 residues pruned to eliminate duplicates Z: 8 4.322 1.663 0.267 0.710 0.714 0.571 O 0.897 6 residues pruned to eliminate duplicates Z: 6 3.363 1.605 0.405 0.438 0.600 0.400 CB 1.186 6 residues pruned to eliminate duplicates Z: 9 3.763 1.669 0.255 0.369 0.750 0.500 N 0.974 9 residues pruned to eliminate duplicates Z: 10 7.169 1.741 0.280 0.486 0.778 0.667 CB 1.399 11 residues pruned to eliminate duplicates Z: 7 4.513 1.563 0.423 0.582 0.833 0.500 CB 0.919 Z: 13 8.488 1.882 -0.002 0.515 1.000 0.583 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 6.674 1.593 1.126 0.430 0.800 0.600 N 1.185 Z: 7 5.825 2.061 -0.292 0.747 1.000 0.833 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 8.255 1.651 0.616 0.657 0.833 0.833 N 1.310 Z: 8 5.333 1.563 0.670 0.301 0.714 0.429 N 1.350 Z: 9 4.442 1.648 0.224 0.463 0.750 0.625 CB 1.078 Z: 8 4.424 1.404 0.221 0.726 0.857 0.571 CB 0.929 Z: 6 9.812 1.743 0.240 0.856 1.000 1.000 N 1.498 6 1.988 1.771 0.453 0.397 0.800 0.400 CB 0.481 ? Z: 6 7.230 1.865 -0.026 0.861 1.000 0.800 O 1.308 6 residues pruned to eliminate duplicates Z: 7 3.503 1.513 0.430 0.220 0.833 0.167 O 1.101 Z: 8 3.134 1.777 0.587 0.168 0.571 0.571 O 1.100 Z: 7 2.180 1.777 -0.027 0.391 1.000 0.667 CB 0.578 5 residues pruned to eliminate duplicates Z: 8 3.960 1.724 0.346 0.401 0.714 0.286 CB 1.002 Z: 7 3.223 1.582 0.012 0.566 1.000 0.500 CB 0.771 Z: 8 3.601 1.450 0.504 0.214 0.857 0.429 CB 1.020 Z: 6 5.663 1.327 1.013 0.535 1.000 0.600 N 0.916 Z: 7 5.121 1.656 0.252 0.498 0.833 0.500 CB 1.212 Z: 9 9.758 1.687 0.431 0.696 1.000 0.750 CB 1.195 Z: 8 16.597 1.987 1.039 0.732 1.000 0.714 O 1.257 8 residues pruned to eliminate duplicates Z: 7 6.506 1.618 0.826 0.379 0.833 0.500 CB 1.228 Z: 9 3.654 1.396 0.260 0.292 1.000 0.625 CB 0.927 Z: 7 5.193 1.537 0.706 0.444 0.833 0.667 CB 1.028 Z: 8 5.061 1.679 0.257 0.363 0.857 0.429 CB 1.225 Z: 8 6.139 1.732 -0.117 0.837 1.000 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 6.345 1.727 0.599 0.493 0.800 0.400 O 1.293 7 residues pruned to eliminate duplicates Z: 7 5.157 1.624 0.214 0.645 0.833 0.667 CB 1.118 Z: 6 2.455 1.387 0.637 0.288 0.600 0.400 CB 1.022 7 1.851 1.478 0.031 0.344 0.667 0.500 CB 0.881 ? Z: 6 10.433 1.764 0.769 0.785 1.000 0.800 CB 1.164 6 1.895 1.531 0.230 0.201 0.600 0.400 O 1.069 ? Z: 6 3.225 1.361 0.517 0.300 0.800 0.400 N 1.093 Z: 7 6.021 1.723 0.826 0.307 0.667 0.333 CA 1.452 Z: 7 4.777 1.614 0.375 0.244 0.833 0.000 CB 1.417 Z: 9 15.030 1.886 0.678 0.773 0.875 0.875 N 1.508 10 residues pruned to eliminate duplicates 6 1.295 1.373 0.441 0.299 0.400 0.400 CB 0.916 ? Z: 6 5.921 1.452 0.655 0.815 1.000 0.800 N 0.838 6 residues pruned to eliminate duplicates Z: 7 7.954 1.662 0.674 0.763 0.833 0.500 O 1.109 6 residues pruned to eliminate duplicates Z: 12 3.536 1.516 0.715 0.283 0.636 0.364 N 0.823 Z: 8 4.894 1.822 0.464 0.163 0.857 0.429 CB 1.221 Z: 6 2.679 1.407 0.338 0.507 0.600 0.400 N 1.053 Z: 6 2.055 1.491 0.731 0.387 0.800 0.600 CB 0.502 Z: 6 2.047 1.458 0.312 0.298 0.600 0.400 O 0.999 Z: 8 10.567 1.646 1.011 0.696 0.857 0.857 N 1.176 Z: 6 6.688 1.693 0.341 0.557 1.000 0.600 N 1.247 8 1.754 1.579 0.135 0.165 0.429 0.286 CB 1.299 ? 6 1.374 1.397 0.248 0.414 0.800 0.600 CB 0.482 ? Z: 9 4.520 1.813 0.523 0.117 0.625 0.250 N 1.502 Z: 12 5.923 1.672 0.266 0.328 0.818 0.273 N 1.246 Z: 6 6.143 1.743 0.185 0.619 1.000 0.600 CB 1.189 Z: 16 8.320 1.882 0.235 0.479 0.867 0.600 CB 1.089 13 residues pruned to eliminate duplicates Z: 7 3.545 1.450 0.434 0.244 0.833 0.500 N 1.123 Z: 8 3.809 2.044 0.038 0.454 0.571 0.429 CB 1.244 8 residues pruned to eliminate duplicates Z: 6 5.705 1.439 1.099 0.500 0.800 0.600 CB 1.056 Z: 7 3.917 1.457 0.865 0.385 0.833 0.500 CB 0.798 7 residues pruned to eliminate duplicates Z: 8 5.033 1.490 0.557 0.427 0.714 0.571 N 1.239 Z: 6 4.837 1.398 0.632 0.675 0.800 0.800 CB 1.009 7 1.551 1.413 -0.248 0.271 0.667 0.333 CB 1.160 ? Z: 18 5.163 1.648 0.007 0.482 0.824 0.412 CB 0.933 Z: 7 5.888 1.904 0.175 0.722 0.833 0.833 CB 1.055 7 residues pruned to eliminate duplicates Z: 6 10.952 1.549 1.140 0.825 1.000 0.800 N 1.115 Z: 6 3.268 1.562 0.533 0.297 0.800 0.800 CB 0.957 Z: 8 4.036 1.646 0.022 0.269 1.000 0.143 C 1.178 8 residues pruned to eliminate duplicates Z: 6 3.301 1.664 0.247 0.386 0.800 0.800 O 1.003 Z: 8 3.326 1.591 0.225 0.314 0.857 0.429 CB 0.924 Z: 8 3.309 1.391 0.486 0.248 0.714 0.286 N 1.132 Z: 7 8.777 1.573 0.681 0.750 1.000 0.667 CB 1.084 Z: 6 3.580 1.408 0.627 0.302 0.800 0.400 CB 1.089 Z: 8 4.822 1.761 0.130 0.259 0.857 0.571 CB 1.408 Z: 9 3.113 1.482 0.463 0.174 0.625 0.500 N 1.204 Z: 6 3.966 1.733 0.226 0.299 0.800 0.800 O 1.305 Z: 6 2.290 1.229 0.749 0.291 0.800 0.400 N 0.753 Z: 6 6.755 1.939 0.534 0.527 0.800 0.600 O 1.237 6 residues pruned to eliminate duplicates Z: 8 7.743 1.575 0.315 0.863 1.000 0.857 O 1.036 Z: 11 9.104 1.769 0.384 0.740 0.700 0.700 N 1.354 Z: 6 4.794 1.603 0.334 0.299 1.000 0.600 CB 1.255 Z: 7 5.653 1.630 0.180 0.590 1.000 0.333 CB 1.102 7 residues pruned to eliminate duplicates Z: 10 2.663 1.452 0.160 0.239 0.667 0.444 CB 1.069 Z: 8 2.821 1.702 0.384 0.354 0.857 0.429 CB 0.618 8 residues pruned to eliminate duplicates Z: 6 4.340 1.565 0.970 0.404 0.800 0.400 CB 0.871 Z: 7 3.113 1.552 0.184 0.651 0.833 0.833 CB 0.721 Z: 8 3.103 1.463 0.397 0.331 0.714 0.571 O 0.967 Z: 7 4.513 1.706 0.683 0.311 0.667 0.167 O 1.186 10 1.896 1.524 0.289 0.184 0.556 0.222 CB 0.847 ? Z: 7 9.486 1.906 0.669 0.411 0.833 0.667 N 1.605 Z: 6 2.111 1.484 0.031 0.480 0.600 0.400 CB 1.049 Z: 6 4.079 1.621 0.504 0.526 0.800 0.600 CB 0.911 Z: 6 4.967 1.382 0.431 0.642 1.000 0.400 N 0.984 Z: 8 13.519 1.938 0.588 0.703 0.857 0.571 N 1.610 8 residues pruned to eliminate duplicates Z: 9 2.981 1.437 0.093 0.355 0.750 0.375 N 1.046 Z: 7 3.171 1.753 0.160 0.268 0.667 0.500 CB 1.244 5 residues pruned to eliminate duplicates Z: 11 5.554 1.584 0.455 0.330 0.800 0.500 CB 1.147 Z: 8 5.480 1.591 0.480 0.260 0.857 0.286 CB 1.351 Z: 16 8.379 1.666 0.427 0.415 0.733 0.333 N 1.356 Z: 8 2.489 1.531 0.400 0.783 0.714 0.571 CB 0.479 Z: 6 3.984 1.555 0.187 0.472 0.800 0.200 O 1.241 Z: 7 3.164 1.707 0.291 0.325 0.667 0.500 N 1.066 Z: 11 2.881 1.329 0.111 0.371 0.800 0.700 CB 0.886 11 residues pruned to eliminate duplicates 6 1.371 1.304 0.266 0.298 0.600 0.600 N 0.776 ? Z: 11 3.990 1.454 0.380 0.221 0.700 0.300 O 1.246 Z: 9 3.966 1.645 0.495 0.328 0.625 0.375 CB 1.102 Z: 9 4.028 1.708 0.525 0.486 0.750 0.500 CB 0.739 Z: 8 8.460 1.765 0.481 0.701 1.000 0.143 O 1.019 6 0.758 1.034 -0.102 0.476 0.800 0.400 N 0.468 ? Z: 8 2.636 1.675 0.362 0.129 0.714 0.429 N 0.972 Z: 6 2.541 1.451 1.086 0.299 0.600 0.600 CB 0.783 Z: 6 5.972 1.707 0.123 0.662 1.000 1.000 CB 1.199 Z: 8 2.059 1.601 0.103 0.075 0.714 0.571 O 1.073 Z: 6 4.253 1.613 0.308 0.522 0.800 0.400 CB 1.103 Z: 10 3.216 1.730 0.125 0.218 0.667 0.111 CB 1.150 Z: 6 4.223 1.755 0.176 0.639 0.800 0.800 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 2.578 1.698 -0.063 0.293 0.800 0.600 O 1.143 Z: 9 3.573 1.506 0.696 0.572 0.500 0.375 N 0.922 Z: 7 2.320 1.347 0.527 0.227 0.833 0.667 CB 0.760 6 0.824 1.241 -0.311 0.494 1.000 0.600 CB 0.434 ? Z: 6 5.052 2.125 -0.060 0.765 0.800 0.600 CB 1.118 Z: 10 2.180 1.394 0.231 0.200 0.778 0.333 CB 0.778 Z: 6 2.356 1.729 0.162 0.110 0.800 0.400 CB 1.075 Z: 8 3.363 1.618 0.164 0.424 0.714 0.429 CB 1.023 7 1.704 1.748 0.109 0.144 0.500 0.333 CB 1.115 ? Z: 10 6.251 1.469 0.443 0.401 0.889 0.222 O 1.228 Z: 6 4.154 1.564 0.180 0.618 1.000 0.800 CB 0.900 6 0.855 1.216 0.127 0.318 0.600 0.400 N 0.569 ? Z: 7 5.696 1.550 0.058 0.778 1.000 0.833 O 1.110 4 residues pruned to eliminate duplicates 6 1.781 1.195 0.484 0.449 0.800 0.400 O 0.592 ? Z: 9 8.451 1.892 0.380 0.526 0.875 0.500 N 1.274 Z: 8 5.130 1.262 0.725 0.447 1.000 0.857 N 0.940 7 1.873 1.498 -0.225 0.493 0.833 0.833 N 0.796 ? Z: 10 2.427 1.170 0.507 0.308 0.889 0.556 N 0.639 Z: 6 2.483 1.224 0.748 0.581 0.800 0.400 CB 0.600 Z: 10 2.785 1.495 0.492 0.166 0.556 0.333 CB 1.125 6 1.412 1.652 0.135 0.218 0.400 0.200 CB 1.174 ? Z: 8 3.979 1.696 0.464 0.678 0.714 0.714 N 0.720 Z: 12 4.168 1.400 0.098 0.459 0.818 0.273 N 1.041 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 12.475 1.791 0.425 0.846 1.000 1.000 CB 1.482 13 residues pruned to eliminate duplicates Z: 6 14.606 1.957 0.740 0.837 1.000 1.000 CB 1.435 7 residues pruned to eliminate duplicates Z: 6 8.201 1.882 0.328 0.753 0.800 0.800 O 1.465 6 residues pruned to eliminate duplicates Z: 6 7.253 1.879 0.335 0.605 0.800 0.600 CB 1.464 6 residues pruned to eliminate duplicates Z: 7 4.301 1.483 0.750 0.310 0.833 0.500 O 1.002 Z: 12 7.561 1.615 0.403 0.556 0.818 0.455 CB 1.165 20 residues pruned to eliminate duplicates Z: 10 7.037 1.466 0.494 0.627 0.889 0.778 CB 1.070 9 residues pruned to eliminate duplicates Z: 8 4.369 1.326 0.561 0.710 0.714 0.429 O 0.923 8 residues pruned to eliminate duplicates Z: 7 2.046 1.717 0.222 0.327 0.500 0.167 CB 0.963 7 residues pruned to eliminate duplicates Z: 10 7.360 1.783 0.218 0.467 0.778 0.444 O 1.502 9 residues pruned to eliminate duplicates Z: 6 12.487 1.742 0.641 0.885 1.000 1.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 6.922 1.493 0.676 0.556 0.857 0.286 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 8.448 1.565 0.554 0.793 1.000 1.000 CB 1.015 9 residues pruned to eliminate duplicates Z: 8 5.913 1.661 0.247 0.639 0.857 0.286 CB 1.105 Z: 6 3.397 1.601 0.384 0.554 0.800 0.400 CB 0.813 6 residues pruned to eliminate duplicates Z: 8 6.787 1.750 0.212 0.627 0.857 0.714 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 8.633 1.696 0.734 0.818 0.800 0.800 CB 1.245 6 residues pruned to eliminate duplicates Z: 7 6.167 1.819 -0.088 0.684 0.833 0.833 O 1.539 6 residues pruned to eliminate duplicates Z: 6 5.026 1.611 0.140 0.440 1.000 0.800 CB 1.302 5 residues pruned to eliminate duplicates Z: 6 3.602 1.451 0.465 0.210 1.000 0.400 N 1.068 5 residues pruned to eliminate duplicates Z: 6 4.708 1.320 0.742 0.280 1.000 0.200 N 1.174 Z: 6 3.125 1.488 0.357 0.356 0.600 0.400 O 1.348 12 residues pruned to eliminate duplicates Z: 6 4.725 1.712 0.409 0.551 1.000 1.000 CB 0.834 6 residues pruned to eliminate duplicates Z: 12 2.660 1.586 0.402 0.192 0.636 0.273 CB 0.819 12 residues pruned to eliminate duplicates Z: 11 4.840 1.650 0.380 0.360 0.800 0.500 CB 0.977 11 residues pruned to eliminate duplicates Z: 10 12.576 1.822 0.437 0.798 1.000 0.556 CB 1.234 Z: 8 7.474 1.827 0.209 0.785 1.000 0.286 CB 0.995 8 residues pruned to eliminate duplicates Z: 8 13.325 1.886 0.454 0.842 1.000 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 7 6.262 1.839 0.287 0.793 0.833 0.667 CB 1.002 7 residues pruned to eliminate duplicates Z: 7 7.244 1.859 0.659 0.582 0.667 0.333 CB 1.330 Z: 6 4.147 1.623 0.332 0.587 0.800 0.400 O 0.986 13 residues pruned to eliminate duplicates Z: 10 5.298 1.840 0.600 0.321 0.556 0.444 N 1.316 Z: 9 8.775 1.892 0.747 0.454 0.750 0.250 N 1.312 17 residues pruned to eliminate duplicates Z: 11 20.466 1.886 0.832 0.873 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 10 18.361 1.967 0.936 0.852 0.889 0.889 CB 1.337 10 residues pruned to eliminate duplicates Z: 10 13.839 2.171 0.679 0.580 0.778 0.556 CB 1.507 10 residues pruned to eliminate duplicates Z: 11 18.798 2.072 0.675 0.647 1.000 0.400 CB 1.492 10 residues pruned to eliminate duplicates Z: 8 10.115 1.969 0.466 0.848 0.714 0.571 CB 1.376 Z: 11 18.891 1.920 0.964 0.778 0.900 0.800 O 1.377 27 residues pruned to eliminate duplicates Z: 9 22.512 2.035 1.028 0.825 1.000 0.625 CB 1.455 11 residues pruned to eliminate duplicates Z: 9 23.700 2.145 1.039 0.807 1.000 0.875 CB 1.465 9 residues pruned to eliminate duplicates Z: 6 3.662 1.611 0.296 0.384 0.600 0.200 CB 1.479 Z: 12 6.706 1.362 0.374 0.728 0.909 0.545 O 0.968 Z: 6 6.549 1.609 0.170 0.736 1.000 0.600 O 1.259 6 residues pruned to eliminate duplicates Z: 7 5.138 1.621 0.319 0.575 0.667 0.500 CB 1.369 7 residues pruned to eliminate duplicates Z: 10 11.588 1.941 0.263 0.625 1.000 0.667 CB 1.402 16 residues pruned to eliminate duplicates Z: 8 10.701 1.904 0.423 0.840 1.000 0.857 CB 1.114 8 residues pruned to eliminate duplicates Z: 13 10.317 1.887 0.359 0.594 0.917 0.667 CB 1.158 9 residues pruned to eliminate duplicates Z: 9 8.553 1.737 0.246 0.802 1.000 0.750 CB 1.073 9 residues pruned to eliminate duplicates Z: 12 8.328 1.790 0.107 0.561 1.000 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 5.498 1.854 0.340 0.429 0.800 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 14 8.905 1.830 0.201 0.502 0.923 0.615 CB 1.215 14 residues pruned to eliminate duplicates Z: 16 5.898 1.935 -0.004 0.352 0.800 0.400 CB 1.160 16 residues pruned to eliminate duplicates Z: 25 10.124 1.834 0.134 0.448 0.875 0.583 CB 1.198 16 residues pruned to eliminate duplicates Z: 6 2.578 1.555 0.463 0.312 0.800 0.600 CB 0.780 6 residues pruned to eliminate duplicates Z: 29 10.781 1.789 0.152 0.439 0.929 0.536 CB 1.134 23 residues pruned to eliminate duplicates Z: 7 11.640 2.119 0.420 0.713 0.833 0.500 CB 1.562 6 residues pruned to eliminate duplicates Z: 7 9.026 2.040 0.370 0.490 0.833 0.333 CB 1.598 8 residues pruned to eliminate duplicates Z: 8 7.647 1.992 0.186 0.620 0.714 0.429 CB 1.530 8 residues pruned to eliminate duplicates Z: 7 11.213 2.062 0.357 0.606 0.833 0.667 CB 1.775 6 residues pruned to eliminate duplicates Z: 10 4.964 1.957 -0.157 0.776 0.889 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 8 7.491 2.199 0.012 0.718 0.857 0.714 CB 1.218 6 residues pruned to eliminate duplicates Z: 6 3.993 2.478 -0.350 0.800 0.800 0.600 CB 1.067 6 residues pruned to eliminate duplicates Z: 8 7.108 2.255 -0.174 0.854 1.000 0.714 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 4.481 2.351 -0.179 0.769 0.600 0.400 CB 1.365 6 residues pruned to eliminate duplicates Z: 7 11.106 2.333 0.046 0.839 1.000 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 10 7.823 1.996 0.315 0.659 0.778 0.556 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 3.420 1.784 0.506 0.248 0.600 0.400 O 1.268 Z: 9 9.540 1.856 0.713 0.462 0.875 0.500 CB 1.260 6 residues pruned to eliminate duplicates Z: 6 5.304 2.144 0.415 0.698 0.600 0.400 CB 1.088 5 residues pruned to eliminate duplicates Z: 7 11.420 2.090 0.643 0.795 0.833 0.667 CB 1.258 7 residues pruned to eliminate duplicates Z: 8 11.968 1.811 0.710 0.809 1.000 0.429 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 13.027 2.082 0.662 0.861 1.000 0.800 CB 1.237 7 residues pruned to eliminate duplicates Z: 9 8.401 1.711 0.413 0.772 0.875 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 4.058 1.866 0.365 0.559 0.500 0.250 CB 1.063 9 residues pruned to eliminate duplicates Z: 8 9.481 1.797 0.098 0.677 1.000 0.857 O 1.544 14 residues pruned to eliminate duplicates Z: 8 9.600 1.793 0.217 0.570 1.000 1.000 O 1.553 8 residues pruned to eliminate duplicates Z: 9 6.982 1.732 0.162 0.573 0.875 0.625 CB 1.308 9 residues pruned to eliminate duplicates Z: 6 7.166 1.858 0.041 0.639 1.000 0.400 O 1.455 6 residues pruned to eliminate duplicates Z: 7 10.452 1.926 0.420 0.551 1.000 0.667 CB 1.485 7 residues pruned to eliminate duplicates Z: 14 15.218 1.827 0.328 0.865 1.000 0.769 CB 1.274 14 residues pruned to eliminate duplicates Z: 7 6.061 1.660 0.169 0.854 0.833 0.833 CB 1.131 7 residues pruned to eliminate duplicates Z: 13 10.395 1.776 0.484 0.382 0.917 0.417 CB 1.408 17 residues pruned to eliminate duplicates Z: 8 6.159 1.758 0.211 0.799 0.857 0.429 CB 0.982 8 residues pruned to eliminate duplicates Z: 8 4.215 1.657 0.126 0.618 0.714 0.143 CB 1.069 Z: 9 15.766 1.991 0.507 0.807 0.875 0.750 CB 1.624 18 residues pruned to eliminate duplicates Z: 15 14.455 1.748 0.397 0.795 0.929 0.500 O 1.316 14 residues pruned to eliminate duplicates Z: 14 21.653 1.836 0.597 0.858 1.000 0.846 CB 1.508 24 residues pruned to eliminate duplicates Z: 14 16.139 1.650 0.509 0.900 1.000 0.769 O 1.284 14 residues pruned to eliminate duplicates Z: 13 12.232 1.779 0.545 0.698 0.833 0.417 N 1.287 13 residues pruned to eliminate duplicates Z: 12 14.534 1.844 0.729 0.664 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 12 15.488 1.878 0.741 0.514 0.909 0.455 CB 1.549 13 residues pruned to eliminate duplicates Z: 9 14.802 1.963 0.983 0.728 0.750 0.625 CB 1.459 8 residues pruned to eliminate duplicates Z: 16 18.855 1.736 0.678 0.835 0.933 0.600 N 1.341 16 residues pruned to eliminate duplicates Z: 10 16.588 1.975 0.742 0.806 0.778 0.778 CB 1.582 10 residues pruned to eliminate duplicates Z: 9 7.855 1.964 0.453 0.325 0.750 0.125 CB 1.572 Z: 7 12.907 1.858 0.530 0.753 1.000 0.667 CB 1.479 9 residues pruned to eliminate duplicates Z: 8 11.904 1.943 0.501 0.687 0.857 0.429 N 1.516 6 residues pruned to eliminate duplicates Z: 9 12.433 1.850 0.442 0.729 0.875 0.375 CA 1.532 9 residues pruned to eliminate duplicates Z: 6 13.227 2.023 0.461 0.840 1.000 0.800 CB 1.494 7 residues pruned to eliminate duplicates Z: 10 11.678 1.754 0.336 0.770 1.000 0.556 CB 1.307 8 residues pruned to eliminate duplicates Z: 7 7.897 1.835 0.198 0.754 0.833 0.500 CB 1.403 8 residues pruned to eliminate duplicates Z: 6 5.237 1.759 0.077 0.702 0.800 0.600 CB 1.286 5 residues pruned to eliminate duplicates Z: 8 3.983 1.745 0.332 0.624 0.714 0.286 CB 0.807 8 residues pruned to eliminate duplicates Z: 9 6.395 1.707 0.630 0.498 0.750 0.125 CB 1.085 8 residues pruned to eliminate duplicates Z: 10 9.653 1.886 0.473 0.657 0.778 0.222 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 12.957 1.809 0.491 0.755 0.833 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 14 13.303 1.860 0.645 0.712 0.769 0.462 CB 1.294 14 residues pruned to eliminate duplicates Z: 14 9.388 1.723 0.642 0.469 0.692 0.308 CB 1.371 14 residues pruned to eliminate duplicates Z: 15 10.059 1.797 0.423 0.561 0.786 0.429 CB 1.261 18 residues pruned to eliminate duplicates Z: 10 14.054 1.879 0.613 0.888 0.889 0.778 N 1.254 15 residues pruned to eliminate duplicates Z: 11 11.935 1.904 0.714 0.705 0.700 0.600 CB 1.371 11 residues pruned to eliminate duplicates Z: 10 6.046 1.943 0.515 0.220 0.667 0.444 N 1.427 12 residues pruned to eliminate duplicates Z: 15 14.574 1.747 0.566 0.681 0.929 0.714 CB 1.299 15 residues pruned to eliminate duplicates Z: 8 3.920 1.766 0.565 0.135 0.714 0.429 N 1.183 8 residues pruned to eliminate duplicates Z: 13 6.426 1.717 0.238 0.236 0.833 0.333 CB 1.423 13 residues pruned to eliminate duplicates Z: 6 4.045 1.963 0.175 0.100 1.000 0.200 N 1.307 5 residues pruned to eliminate duplicates Z: 10 8.222 1.780 0.256 0.754 0.889 0.667 N 1.100 10 residues pruned to eliminate duplicates Z: 6 5.086 1.859 0.297 0.458 0.800 0.600 N 1.231 6 residues pruned to eliminate duplicates Z: 9 7.353 1.814 0.957 0.326 0.625 0.250 N 1.419 9 residues pruned to eliminate duplicates Z: 9 12.661 2.087 0.506 0.539 1.000 0.500 N 1.371 17 residues pruned to eliminate duplicates Z: 8 7.031 1.981 0.172 0.473 0.857 0.571 CB 1.372 8 residues pruned to eliminate duplicates Z: 8 8.383 1.956 0.461 0.502 1.000 0.714 CB 1.107 8 residues pruned to eliminate duplicates Z: 9 7.841 1.939 0.214 0.594 0.875 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 7.171 1.867 0.190 0.584 0.889 0.556 N 1.117 10 residues pruned to eliminate duplicates Z: 6 3.345 1.593 -0.081 0.298 1.000 0.600 CB 1.279 6 1.442 1.460 0.132 0.206 0.600 0.400 N 0.921 ? Z: 6 6.983 1.516 0.765 0.442 1.000 0.400 N 1.240 6 residues pruned to eliminate duplicates Z: 6 8.859 1.599 0.917 0.629 1.000 1.000 N 1.144 6 residues pruned to eliminate duplicates 264 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 7 E: 8 F: 6 G: 6 H: 6 I: 14 J: 6 K: 9 L: 7 M: 12 N: 9 O: 12 P: 15 Q: 10 R: 9 S: 9 T: 7 U: 9 V: 16 W: 9 X: 18 Y: 9 Z: 15 Z: 14 CC for partial structure against native data = 16.16 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.421, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.650 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.657 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.662 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2514 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 636 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.565 2.040 0.533 0.524 0.600 0.400 CB 1.528 7 1.806 1.650 0.720 0.585 0.500 0.333 CB 0.478 ? B: 9 11.083 2.024 0.369 0.671 0.750 0.500 CB 1.610 C: 7 4.817 1.710 0.379 0.289 0.833 0.500 N 1.267 D: 10 3.617 1.597 0.345 0.234 0.667 0.333 CB 1.146 E: 6 5.873 1.820 0.551 0.292 0.800 0.600 N 1.468 F: 7 6.276 1.727 0.560 0.310 0.833 0.667 CB 1.409 G: 12 2.275 1.259 0.670 0.182 0.727 0.273 CB 0.658 H: 6 2.927 1.672 0.119 0.299 0.800 0.400 CB 1.095 I: 6 4.078 1.494 1.317 0.822 1.000 0.600 CB 0.398 J: 9 2.747 1.736 -0.227 0.446 1.000 0.500 CB 0.765 K: 9 4.726 1.999 -0.323 0.858 1.000 0.750 CB 0.908 L: 8 6.026 1.611 0.065 0.838 1.000 0.857 CB 0.993 M: 10 16.055 1.998 0.784 0.797 1.000 0.556 CB 1.158 9 residues pruned to eliminate duplicates N: 10 19.624 2.028 0.659 0.811 1.000 1.000 N 1.483 10 residues pruned to eliminate duplicates O: 6 5.049 1.573 0.251 0.607 0.800 0.800 CB 1.295 P: 8 2.439 1.438 0.388 0.338 0.714 0.286 CB 0.772 Q: 6 5.937 1.504 0.621 0.837 0.800 0.800 N 1.018 R: 8 4.914 1.686 0.146 0.315 0.857 0.286 CB 1.376 S: 7 2.845 1.414 0.108 0.722 0.833 0.667 O 0.728 6 residues pruned to eliminate duplicates T: 9 9.171 1.536 0.273 0.814 1.000 0.625 O 1.262 U: 6 11.553 1.790 0.712 0.795 1.000 0.800 N 1.301 8 residues pruned to eliminate duplicates V: 6 4.703 1.841 -0.120 0.465 1.000 0.800 CB 1.345 W: 8 5.850 1.672 1.028 0.433 0.857 0.571 CB 0.816 X: 9 10.191 1.830 0.506 0.762 0.750 0.750 CB 1.382 Y: 6 7.756 2.016 0.166 0.434 1.000 0.200 CB 1.580 6 residues pruned to eliminate duplicates Z: 6 4.375 1.492 0.924 0.353 0.600 0.600 O 1.332 Z: 6 6.273 1.636 0.141 0.720 1.000 0.800 CB 1.232 Z: 6 5.132 1.852 0.330 0.353 0.800 0.400 CB 1.365 Z: 7 3.918 1.462 0.466 0.428 0.667 0.500 CB 1.206 Z: 8 5.801 1.581 0.544 0.558 0.714 0.429 CB 1.189 Z: 10 13.111 1.888 0.391 0.844 1.000 0.667 CB 1.238 Z: 13 15.849 1.666 0.724 0.844 1.000 0.583 N 1.185 Z: 6 9.465 1.777 0.266 0.788 1.000 0.800 CB 1.461 Z: 6 10.916 1.823 0.499 0.761 1.000 0.800 O 1.416 6 residues pruned to eliminate duplicates Z: 10 3.819 1.513 0.267 0.473 0.778 0.556 CB 0.878 Z: 9 15.661 1.801 0.661 0.769 1.000 0.625 CB 1.458 9 residues pruned to eliminate duplicates Z: 7 4.271 1.589 0.613 0.748 0.833 0.500 CB 0.654 Z: 7 8.500 1.884 0.582 0.556 0.667 0.500 O 1.654 Z: 6 4.246 1.652 0.283 0.468 0.800 0.600 N 1.157 Z: 7 5.634 2.080 -0.158 0.792 0.833 0.667 CB 1.220 9 residues pruned to eliminate duplicates Z: 9 12.735 2.119 0.650 0.585 0.750 0.500 O 1.582 9 residues pruned to eliminate duplicates Z: 6 4.151 1.768 0.540 0.154 0.800 0.400 CB 1.302 Z: 7 5.659 1.627 -0.196 0.796 1.000 1.000 CB 1.364 7 residues pruned to eliminate duplicates Z: 9 11.046 1.674 0.417 0.771 1.000 0.625 CB 1.296 Z: 9 6.018 1.629 0.494 0.755 0.875 0.625 CB 0.796 6 1.684 1.882 0.118 0.649 1.000 0.800 CB 0.311 ? Z: 8 4.767 1.495 0.588 0.313 0.857 0.714 N 1.089 Z: 7 8.649 1.577 0.662 0.797 1.000 0.333 CB 1.039 Z: 7 3.873 1.704 0.151 0.284 0.833 0.500 N 1.233 7 residues pruned to eliminate duplicates 6 1.852 1.360 0.443 0.390 0.600 0.400 O 0.790 ? Z: 18 8.664 1.871 0.073 0.548 0.882 0.706 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 5.932 1.333 0.528 0.707 1.000 0.500 N 0.985 Z: 6 3.850 1.628 0.063 0.871 1.000 0.800 O 0.726 Z: 9 5.302 1.607 0.368 0.362 0.750 0.250 C 1.319 Z: 7 5.063 1.793 0.109 0.435 0.833 0.667 CB 1.334 Z: 9 11.156 1.771 0.544 0.784 1.000 0.625 CB 1.123 Z: 11 7.076 1.457 0.650 0.527 0.800 0.300 N 1.132 Z: 7 3.071 1.468 0.448 0.465 1.000 0.667 CB 0.611 Z: 8 7.006 1.761 0.584 0.617 1.000 0.714 CB 0.850 Z: 8 4.161 1.481 0.509 0.448 0.857 0.429 CB 0.867 Z: 9 4.426 1.796 0.077 0.347 0.875 0.375 CB 1.092 Z: 8 8.591 1.709 0.077 0.799 1.000 0.714 N 1.357 8 residues pruned to eliminate duplicates Z: 7 4.875 1.590 0.510 0.795 0.833 0.833 CB 0.769 Z: 8 5.559 1.860 0.272 0.457 1.000 0.429 CB 0.928 Z: 6 3.936 1.660 0.474 0.545 0.600 0.600 N 1.147 Z: 13 3.181 1.447 0.434 0.307 0.500 0.250 O 1.096 Z: 6 2.096 1.759 0.443 0.100 0.600 0.200 CB 1.026 Z: 7 3.549 1.693 0.855 0.266 0.500 0.333 CB 1.204 Z: 6 4.513 1.710 0.445 0.457 0.800 0.600 N 1.067 Z: 6 4.612 1.328 0.630 0.351 1.000 0.400 O 1.120 Z: 7 7.096 1.815 0.598 0.777 0.833 0.833 O 0.939 7 residues pruned to eliminate duplicates Z: 6 7.539 1.758 0.220 0.786 1.000 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 2.518 1.520 0.861 0.321 0.600 0.400 O 0.808 Z: 6 3.173 1.212 0.708 0.293 1.000 0.800 CB 0.864 Z: 8 8.052 1.944 0.252 0.735 0.857 0.714 CB 1.181 5 residues pruned to eliminate duplicates Z: 7 13.803 1.903 0.672 0.831 1.000 1.000 N 1.331 Z: 6 2.017 1.552 -0.034 0.298 0.600 0.400 CB 1.257 Z: 6 2.275 1.389 0.374 0.295 0.600 0.400 CB 1.118 Z: 7 5.793 1.725 0.432 0.755 1.000 0.833 CB 0.763 Z: 6 3.040 1.822 0.344 0.289 0.600 0.400 CB 1.173 Z: 6 2.308 1.230 0.792 0.300 0.600 0.400 CB 0.976 Z: 6 8.359 1.557 0.627 0.671 1.000 0.600 N 1.260 Z: 8 6.725 1.737 0.402 0.502 0.714 0.429 N 1.459 13 residues pruned to eliminate duplicates Z: 6 5.960 1.703 0.443 0.575 1.000 0.600 CB 1.009 Z: 7 4.136 1.812 0.863 0.249 0.667 0.333 CB 1.002 6 1.953 1.299 1.136 0.260 0.800 0.600 CB 0.518 ? Z: 6 2.271 1.764 0.434 0.297 0.600 0.600 O 0.839 Z: 6 3.247 1.797 -0.024 0.573 0.800 0.400 CB 0.964 Z: 6 3.679 1.648 0.104 0.490 0.800 0.400 N 1.142 Z: 8 2.965 1.556 0.347 0.239 0.571 0.286 CB 1.266 Z: 7 2.031 1.497 0.306 0.412 0.667 0.500 CB 0.698 Z: 13 5.717 1.617 0.619 0.413 0.667 0.333 CB 1.036 Z: 6 5.777 1.322 0.603 0.854 1.000 0.800 O 0.901 Z: 9 3.632 1.427 0.512 0.297 0.750 0.375 O 0.995 Z: 10 2.287 1.318 0.533 0.211 0.778 0.444 CB 0.683 8 1.939 1.353 0.287 0.269 0.714 0.429 CB 0.766 ? Z: 6 2.329 1.669 0.025 0.282 0.800 0.400 CB 0.973 Z: 9 6.892 1.787 0.449 0.592 0.750 0.500 CB 1.149 Z: 6 5.040 1.694 0.304 0.820 1.000 0.800 CB 0.773 6 residues pruned to eliminate duplicates Z: 6 4.535 1.720 0.379 0.369 1.000 0.600 CB 0.984 Z: 10 3.829 1.529 0.472 0.176 0.778 0.222 N 1.078 10 residues pruned to eliminate duplicates Z: 10 4.123 1.730 0.206 0.237 0.667 0.444 N 1.340 Z: 6 3.852 1.631 0.528 0.394 0.800 0.400 CB 0.967 Z: 8 3.027 1.520 0.316 0.196 0.714 0.429 CB 1.149 Z: 7 9.011 2.040 0.373 0.845 1.000 1.000 CB 0.977 Z: 6 2.564 1.318 0.033 0.482 0.800 0.600 CB 1.072 Z: 10 6.253 1.933 -0.058 0.362 1.000 0.889 CB 1.329 6 residues pruned to eliminate duplicates Z: 6 3.901 1.692 0.728 0.397 0.600 0.600 CB 1.109 Z: 9 3.043 1.454 0.119 0.348 0.750 0.500 CB 1.040 Z: 6 3.569 1.812 0.505 0.271 0.600 0.400 N 1.266 Z: 6 4.479 1.347 0.113 0.837 1.000 1.000 CB 0.999 Z: 7 3.103 1.443 0.148 0.300 0.833 0.667 N 1.147 Z: 6 9.908 1.880 1.182 0.753 0.800 0.800 N 1.077 6 residues pruned to eliminate duplicates Z: 9 5.188 1.541 0.710 0.363 0.750 0.500 CB 1.075 Z: 7 4.206 1.776 0.604 0.296 0.667 0.500 CB 1.136 Z: 9 10.129 1.591 0.883 0.852 0.750 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 15 8.968 1.824 0.459 0.553 0.786 0.500 CB 1.089 23 residues pruned to eliminate duplicates Z: 9 2.728 1.579 0.399 0.182 0.625 0.375 CB 1.025 Z: 6 2.341 1.282 0.577 0.817 0.800 0.600 CB 0.491 Z: 6 4.423 1.150 0.789 0.728 1.000 0.400 O 0.783 Z: 7 6.901 1.749 0.550 0.382 0.833 0.500 CB 1.413 Z: 7 7.222 1.697 0.380 0.652 1.000 0.667 N 1.093 Z: 6 6.307 1.570 0.855 0.754 0.800 0.400 N 0.965 Z: 6 11.073 1.906 0.273 0.773 1.000 0.800 CB 1.603 6 residues pruned to eliminate duplicates Z: 7 3.942 1.552 0.258 0.354 0.833 0.667 N 1.158 Z: 6 2.534 1.482 -0.191 0.461 1.000 0.600 CB 0.983 Z: 10 2.025 1.452 0.758 0.160 0.556 0.333 CB 0.721 Z: 8 2.781 1.302 0.391 0.578 0.714 0.429 CB 0.754 Z: 8 2.605 1.426 0.872 0.271 0.571 0.286 N 0.837 9 residues pruned to eliminate duplicates Z: 7 2.812 1.574 0.554 0.334 0.500 0.500 CB 1.126 Z: 15 4.244 1.386 0.229 0.320 0.857 0.429 CB 0.948 3 residues pruned to eliminate duplicates Z: 7 14.358 1.994 1.061 0.724 0.833 0.500 CB 1.398 7 residues pruned to eliminate duplicates Z: 6 2.379 1.433 0.089 0.435 0.600 0.400 CB 1.215 Z: 8 4.905 1.895 0.230 0.304 0.857 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 12 5.576 1.866 -0.043 0.279 0.909 0.545 CB 1.329 9 residues pruned to eliminate duplicates Z: 6 6.663 1.659 0.076 0.873 1.000 1.000 CB 1.215 Z: 10 6.395 1.780 0.035 0.669 0.889 0.778 CB 1.114 10 residues pruned to eliminate duplicates Z: 6 4.827 1.437 0.453 0.779 1.000 0.800 CB 0.808 Z: 6 4.739 1.055 0.816 0.818 1.000 1.000 CB 0.839 7 1.176 1.551 0.198 0.088 0.500 0.500 CB 0.879 ? Z: 6 2.024 1.404 0.231 0.293 0.600 0.400 CB 1.099 Z: 10 5.579 1.614 0.111 0.517 1.000 0.667 CB 1.020 Z: 7 8.931 1.578 0.876 0.591 1.000 0.500 O 1.129 Z: 8 2.521 1.682 -0.126 0.394 0.571 0.571 CB 1.269 Z: 7 3.332 1.323 0.816 0.368 0.667 0.333 CB 0.979 Z: 8 3.656 1.555 0.943 0.237 0.571 0.429 N 1.085 Z: 6 3.720 1.339 0.409 0.418 0.800 0.600 CB 1.201 Z: 7 2.617 1.317 0.470 0.410 0.833 0.500 N 0.727 Z: 7 2.357 1.487 0.877 0.125 0.667 0.333 CB 0.828 Z: 6 3.150 1.648 -0.456 0.784 1.000 0.600 CB 1.223 Z: 6 2.206 1.669 -0.200 0.387 1.000 0.600 CB 0.833 Z: 10 8.038 1.819 0.748 0.298 0.778 0.333 CB 1.357 10 residues pruned to eliminate duplicates Z: 7 2.351 1.375 0.649 0.228 0.667 0.333 N 0.873 Z: 8 3.096 1.636 0.071 0.413 0.714 0.429 CB 1.024 Z: 9 3.554 1.458 -0.011 0.389 0.875 0.250 O 1.120 Z: 6 3.819 1.664 0.251 0.296 0.800 0.400 O 1.289 Z: 7 6.048 1.534 0.173 0.822 1.000 0.667 CB 1.038 Z: 6 3.954 1.512 0.693 0.353 0.800 0.400 N 1.012 7 1.966 1.381 0.336 0.244 0.667 0.167 C 0.876 ? Z: 11 2.892 1.354 0.244 0.180 0.700 0.600 CB 1.139 Z: 8 3.314 1.320 0.524 0.487 0.714 0.714 CB 0.883 8 residues pruned to eliminate duplicates 6 1.510 1.654 -0.073 0.100 0.600 0.600 CB 1.222 ? 6 1.737 1.377 -0.007 0.290 0.800 0.400 CB 0.899 ? Z: 8 2.742 1.346 0.447 0.475 0.857 0.429 CB 0.637 Z: 8 8.662 1.556 0.628 0.854 1.000 0.857 CB 0.954 Z: 6 4.261 1.233 0.505 0.532 1.000 0.400 CB 0.995 Z: 6 2.023 1.367 -0.210 0.462 0.800 0.400 O 1.087 Z: 7 6.455 1.415 1.080 0.440 1.000 0.667 CB 0.952 Z: 6 3.878 1.523 0.291 0.487 0.800 0.600 CB 1.117 Z: 6 2.210 1.175 0.621 0.254 0.800 0.400 N 0.859 Z: 8 2.602 1.488 0.625 0.213 0.714 0.571 N 0.799 6 1.421 1.410 0.190 0.100 0.600 0.200 CB 1.052 ? Z: 10 3.695 1.751 0.036 0.231 0.778 0.444 CB 1.193 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.449 2.013 0.040 0.710 0.800 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 10 9.176 1.844 0.143 0.580 0.889 0.556 O 1.510 10 residues pruned to eliminate duplicates Z: 10 6.490 1.722 0.213 0.473 0.778 0.556 O 1.369 10 residues pruned to eliminate duplicates Z: 16 13.235 1.877 0.295 0.602 0.867 0.533 O 1.472 9 residues pruned to eliminate duplicates Z: 10 13.840 1.713 0.447 0.804 1.000 0.667 O 1.428 10 residues pruned to eliminate duplicates Z: 16 5.417 1.718 0.090 0.326 0.867 0.333 CB 1.044 16 residues pruned to eliminate duplicates Z: 19 11.563 1.714 0.452 0.567 0.833 0.500 CB 1.231 24 residues pruned to eliminate duplicates Z: 13 10.765 1.586 0.298 0.756 1.000 0.750 CB 1.201 13 residues pruned to eliminate duplicates Z: 6 2.234 1.693 0.366 0.397 0.600 0.400 CB 0.802 Z: 7 3.080 1.336 0.598 0.352 0.667 0.500 CB 1.037 Z: 6 3.227 1.395 0.485 0.274 0.800 0.400 CB 1.125 6 residues pruned to eliminate duplicates Z: 7 12.512 1.808 0.401 0.826 1.000 1.000 O 1.521 6 residues pruned to eliminate duplicates Z: 8 8.547 1.653 0.220 0.798 1.000 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 6 4.667 1.862 0.460 0.614 0.600 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 2.342 1.581 0.082 0.223 1.000 0.500 CB 0.774 3 residues pruned to eliminate duplicates Z: 11 8.726 1.713 0.374 0.649 0.900 0.600 CB 1.134 21 residues pruned to eliminate duplicates Z: 11 9.958 1.541 0.651 0.682 0.900 0.800 O 1.164 10 residues pruned to eliminate duplicates Z: 10 6.096 1.594 0.311 0.605 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 2.317 1.493 -0.125 0.585 0.667 0.500 N 1.001 7 residues pruned to eliminate duplicates Z: 6 6.272 1.899 0.368 0.480 0.800 0.600 CB 1.377 6 residues pruned to eliminate duplicates Z: 7 7.409 1.901 0.495 0.488 0.833 0.333 CB 1.293 7 residues pruned to eliminate duplicates Z: 9 5.804 1.811 0.502 0.371 0.750 0.250 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 6.756 1.758 0.335 0.572 0.857 0.714 CB 1.185 Z: 7 13.237 1.678 0.770 0.888 1.000 1.000 CB 1.311 8 residues pruned to eliminate duplicates Z: 7 13.230 1.818 0.441 0.897 1.000 1.000 O 1.476 7 residues pruned to eliminate duplicates Z: 10 6.050 1.661 0.643 0.349 0.889 0.556 N 0.979 9 residues pruned to eliminate duplicates Z: 7 6.889 1.755 0.353 0.699 0.833 0.333 CB 1.186 Z: 8 3.048 1.499 0.152 0.266 0.857 0.286 N 1.016 Z: 6 2.355 1.594 0.080 0.349 0.800 0.400 CB 0.900 3 residues pruned to eliminate duplicates Z: 9 12.352 1.822 0.485 0.868 1.000 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 10 7.190 1.767 0.354 0.744 0.778 0.556 CB 1.035 9 residues pruned to eliminate duplicates Z: 8 6.294 1.805 0.185 0.760 0.857 0.429 CB 1.031 8 residues pruned to eliminate duplicates Z: 6 3.273 1.943 0.097 0.550 0.600 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 11 5.282 1.940 0.235 0.352 0.600 0.300 CB 1.364 17 residues pruned to eliminate duplicates Z: 9 5.644 1.651 0.440 0.441 0.750 0.250 N 1.189 9 residues pruned to eliminate duplicates Z: 12 6.463 1.782 0.229 0.371 0.818 0.364 CB 1.248 12 residues pruned to eliminate duplicates Z: 9 16.053 2.105 0.797 0.609 0.875 0.250 CB 1.546 9 residues pruned to eliminate duplicates Z: 11 17.227 2.092 0.797 0.668 0.900 0.500 CB 1.378 10 residues pruned to eliminate duplicates Z: 10 21.783 2.110 0.634 0.890 1.000 0.889 N 1.515 10 residues pruned to eliminate duplicates Z: 9 23.517 2.152 0.803 0.815 1.000 0.750 O 1.629 9 residues pruned to eliminate duplicates Z: 11 22.311 1.893 0.963 0.836 1.000 0.700 CB 1.421 10 residues pruned to eliminate duplicates Z: 11 22.750 1.963 0.988 0.797 1.000 0.600 CB 1.421 10 residues pruned to eliminate duplicates Z: 11 17.341 2.005 0.705 0.766 0.900 0.800 CB 1.409 11 residues pruned to eliminate duplicates Z: 8 5.407 1.472 0.139 0.548 1.000 0.429 O 1.163 Z: 11 6.027 1.538 0.112 0.630 0.900 0.600 O 1.096 8 residues pruned to eliminate duplicates Z: 7 4.797 1.523 0.374 0.567 0.833 0.667 O 1.052 7 residues pruned to eliminate duplicates Z: 7 7.224 1.894 0.220 0.654 0.833 0.833 CB 1.328 7 residues pruned to eliminate duplicates Z: 7 5.996 1.817 0.378 0.485 0.833 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 9 2.241 1.568 0.268 0.284 0.500 0.375 CB 1.016 9 residues pruned to eliminate duplicates 6 1.424 1.694 0.169 0.192 0.400 0.200 O 1.161 ? Z: 6 3.853 1.539 0.241 0.640 0.800 0.600 O 0.989 6 residues pruned to eliminate duplicates Z: 13 3.338 1.388 0.389 0.225 0.583 0.333 O 1.181 8 residues pruned to eliminate duplicates 6 1.973 1.222 0.568 0.312 0.600 0.400 O 0.945 ? Z: 7 6.348 1.531 0.460 0.503 1.000 0.500 CB 1.157 Z: 8 8.109 1.750 0.669 0.763 0.857 0.571 CB 0.970 Z: 10 8.635 1.754 0.437 0.576 0.889 0.333 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 12.865 1.991 0.694 0.584 0.750 0.375 N 1.658 9 residues pruned to eliminate duplicates Z: 7 8.984 2.133 0.445 0.590 0.667 0.667 CB 1.637 7 residues pruned to eliminate duplicates Z: 7 12.414 2.186 0.684 0.651 0.667 0.667 CB 1.795 8 residues pruned to eliminate duplicates Z: 9 6.406 1.836 0.601 0.535 0.500 0.375 CB 1.489 7 residues pruned to eliminate duplicates Z: 8 11.967 2.055 0.493 0.596 0.714 0.286 CB 1.883 9 residues pruned to eliminate duplicates Z: 10 9.154 1.705 0.555 0.486 0.778 0.333 CB 1.500 10 residues pruned to eliminate duplicates Z: 9 4.823 1.897 -0.199 0.722 0.875 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 10 7.302 1.804 0.146 0.841 1.000 0.667 CB 0.878 10 residues pruned to eliminate duplicates Z: 7 6.658 2.191 0.197 0.720 1.000 0.500 CB 0.850 7 residues pruned to eliminate duplicates Z: 8 7.438 2.155 -0.086 0.845 1.000 0.857 CB 1.061 10 residues pruned to eliminate duplicates Z: 10 9.733 1.977 0.158 0.819 0.889 0.778 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 7.285 2.227 0.004 0.760 0.800 0.800 CB 1.445 6 residues pruned to eliminate duplicates Z: 9 5.069 1.568 0.671 0.300 0.750 0.000 O 1.140 Z: 7 6.971 1.819 0.598 0.351 0.833 0.333 N 1.380 9 residues pruned to eliminate duplicates Z: 10 8.032 1.727 0.322 0.463 0.889 0.667 CB 1.369 7 residues pruned to eliminate duplicates Z: 9 7.718 1.752 0.560 0.664 0.875 0.250 CB 0.980 Z: 7 15.569 2.119 0.707 0.766 1.000 0.500 CB 1.388 16 residues pruned to eliminate duplicates Z: 7 10.767 2.053 0.309 0.814 1.000 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 8.143 1.768 0.544 0.749 0.833 0.500 CB 1.171 6 residues pruned to eliminate duplicates Z: 9 6.655 1.606 0.297 0.586 0.875 0.625 O 1.189 Z: 8 9.473 1.621 0.603 0.591 1.000 0.857 O 1.263 Z: 6 5.939 1.825 0.159 0.472 1.000 0.200 O 1.292 Z: 6 8.342 1.804 0.342 0.489 1.000 0.200 N 1.559 6 residues pruned to eliminate duplicates Z: 6 6.136 1.732 0.350 0.684 1.000 1.000 O 0.992 6 residues pruned to eliminate duplicates Z: 6 5.315 1.768 0.515 0.574 0.600 0.400 CB 1.377 6 residues pruned to eliminate duplicates Z: 9 6.822 1.546 0.273 0.777 0.875 0.625 O 1.097 6 residues pruned to eliminate duplicates Z: 8 7.612 1.597 0.297 0.810 0.857 0.714 CB 1.238 9 residues pruned to eliminate duplicates Z: 12 13.631 1.596 0.463 0.852 1.000 0.636 CB 1.301 8 residues pruned to eliminate duplicates Z: 13 18.810 1.855 0.382 0.897 1.000 0.667 CB 1.517 18 residues pruned to eliminate duplicates Z: 10 11.886 1.648 0.577 0.872 1.000 0.778 N 1.112 10 residues pruned to eliminate duplicates Z: 10 4.055 1.504 0.871 0.448 0.667 0.333 N 0.760 10 residues pruned to eliminate duplicates Z: 9 14.615 1.990 0.432 0.770 1.000 0.625 CB 1.428 9 residues pruned to eliminate duplicates Z: 13 17.887 1.948 0.320 0.851 1.000 0.750 N 1.487 13 residues pruned to eliminate duplicates Z: 9 16.086 2.202 0.310 0.752 0.875 0.500 N 1.801 9 residues pruned to eliminate duplicates Z: 10 11.213 2.001 0.598 0.565 0.778 0.333 CB 1.412 10 residues pruned to eliminate duplicates Z: 8 8.215 2.053 1.290 0.589 0.571 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 9.715 2.008 1.179 0.599 0.714 0.286 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 11.876 1.966 0.855 0.764 0.857 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 8.744 1.880 0.823 0.287 0.833 0.500 CB 1.588 Z: 7 12.581 2.020 0.531 0.756 0.833 0.500 N 1.587 7 residues pruned to eliminate duplicates Z: 8 12.812 2.098 0.531 0.689 0.714 0.429 CB 1.775 7 residues pruned to eliminate duplicates Z: 8 12.297 2.041 0.210 0.735 0.857 0.571 N 1.777 8 residues pruned to eliminate duplicates Z: 9 3.370 1.812 -0.225 0.297 0.750 0.375 CB 1.418 9 residues pruned to eliminate duplicates Z: 7 4.830 1.700 0.276 0.667 0.667 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 11 9.606 1.809 0.162 0.590 0.900 0.300 CB 1.473 10 residues pruned to eliminate duplicates Z: 6 3.207 1.486 0.143 0.650 0.800 0.400 O 0.919 Z: 10 9.930 1.788 0.813 0.807 0.778 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 9 6.889 1.883 0.171 0.761 0.875 0.500 CB 1.001 5 residues pruned to eliminate duplicates Z: 10 16.175 1.891 0.498 0.895 1.000 0.667 CB 1.364 20 residues pruned to eliminate duplicates Z: 9 10.748 1.915 0.547 0.724 0.750 0.625 N 1.397 9 residues pruned to eliminate duplicates Z: 12 14.637 1.817 0.545 0.687 0.909 0.455 CB 1.456 12 residues pruned to eliminate duplicates Z: 10 11.649 1.971 0.838 0.666 0.778 0.667 CB 1.182 10 residues pruned to eliminate duplicates Z: 22 11.045 1.755 0.659 0.333 0.762 0.619 CB 1.304 21 residues pruned to eliminate duplicates Z: 11 13.477 1.891 0.466 0.791 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 13 6.227 1.720 0.662 0.179 0.667 0.417 CB 1.389 13 residues pruned to eliminate duplicates Z: 14 8.388 1.820 0.664 0.477 0.769 0.462 N 1.022 14 residues pruned to eliminate duplicates Z: 14 5.734 1.694 0.573 0.410 0.769 0.308 N 0.853 14 residues pruned to eliminate duplicates 8 1.853 1.729 0.471 0.071 0.714 0.286 N 0.675 ? Z: 9 2.160 1.552 0.220 0.062 0.750 0.375 CB 0.956 4 residues pruned to eliminate duplicates Z: 7 7.568 1.748 0.424 0.724 1.000 0.667 CB 1.014 Z: 9 9.306 2.036 0.232 0.627 1.000 0.625 N 1.164 7 residues pruned to eliminate duplicates Z: 8 7.143 1.892 0.587 0.618 0.857 0.714 N 0.938 8 residues pruned to eliminate duplicates Z: 10 5.947 1.898 0.579 0.370 0.667 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 9 8.823 2.033 0.249 0.499 1.000 0.375 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 6.665 2.016 0.033 0.484 1.000 0.625 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 2.762 1.434 0.585 0.470 0.500 0.125 CB 0.886 Z: 7 4.110 1.418 0.519 0.432 0.833 0.667 CB 1.003 Z: 6 3.201 1.771 0.150 0.323 0.800 0.600 CB 1.068 228 residues left after pruning, divided into chains as follows: A: 8 B: 19 C: 6 D: 7 E: 8 F: 6 G: 6 H: 6 I: 6 J: 13 K: 10 L: 7 M: 12 N: 12 O: 13 P: 10 Q: 11 R: 10 S: 8 T: 8 U: 17 V: 9 W: 6 X: 10 CC for partial structure against native data = 13.42 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.430, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2477 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 622 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.484 1.545 0.780 0.718 0.750 0.625 CB 0.631 B: 11 4.879 1.748 0.839 0.316 0.700 0.400 CB 0.840 C: 9 11.156 1.722 0.637 0.842 0.875 0.750 CB 1.192 D: 6 3.268 1.841 0.239 0.470 0.800 0.600 CB 0.826 E: 6 6.184 1.789 0.596 0.371 0.800 0.600 N 1.391 F: 7 14.527 2.087 0.380 0.806 1.000 0.500 CB 1.575 G: 7 4.691 1.778 0.555 0.242 0.833 0.667 CB 1.120 H: 6 4.548 1.559 0.632 0.449 0.800 0.800 O 1.053 I: 6 5.168 1.493 0.843 0.457 0.800 0.600 N 1.097 J: 8 7.489 1.897 0.101 0.785 0.857 0.571 CB 1.230 K: 9 2.811 1.413 0.785 0.185 0.500 0.125 CB 1.150 L: 8 6.151 1.608 0.214 0.836 0.857 0.857 CB 1.040 M: 6 2.985 1.695 0.522 0.554 0.400 0.400 CB 1.227 6 1.122 1.453 -0.206 0.296 0.600 0.400 O 0.911 ? N: 7 8.799 1.792 0.571 0.596 0.833 0.500 CB 1.396 O: 9 6.241 1.811 0.193 0.455 0.750 0.250 N 1.425 P: 8 4.208 1.944 -0.074 0.579 0.857 0.571 CB 0.955 Q: 11 5.775 1.641 0.495 0.319 0.900 0.600 CB 1.009 R: 6 2.063 1.421 0.427 0.355 0.600 0.400 CB 0.887 S: 7 9.655 1.740 0.867 0.871 1.000 0.833 CB 0.885 T: 7 8.374 1.949 0.099 0.821 1.000 0.833 CB 1.208 7 residues pruned to eliminate duplicates U: 6 7.213 1.741 0.413 0.749 1.000 0.800 CB 1.050 V: 7 2.127 1.437 0.092 0.250 0.667 0.500 CB 1.107 W: 6 4.244 1.876 0.401 0.694 0.800 0.600 CB 0.756 X: 7 5.837 1.942 0.280 0.351 1.000 0.500 CB 1.127 Y: 6 2.148 1.671 0.503 0.118 0.600 0.400 CB 1.032 Z: 6 4.095 1.762 0.543 0.301 0.600 0.400 CB 1.401 Z: 6 3.380 1.837 0.590 0.493 0.400 0.400 CB 1.303 Z: 10 13.120 1.738 0.416 0.726 1.000 0.556 CB 1.449 Z: 7 4.524 1.518 0.463 0.827 0.833 0.500 CB 0.752 Z: 7 2.435 1.597 0.348 0.596 0.833 0.333 CB 0.506 Z: 6 3.282 1.605 0.496 0.472 0.800 0.800 CB 0.786 Z: 8 3.637 1.358 0.060 0.536 0.857 0.571 N 1.075 Z: 6 2.721 1.731 0.513 0.418 0.800 0.400 CB 0.633 6 residues pruned to eliminate duplicates Z: 7 3.615 1.647 0.595 0.528 0.667 0.500 CB 0.820 13 residues pruned to eliminate duplicates Z: 7 3.878 1.758 0.216 0.707 0.833 0.500 CB 0.737 Z: 7 11.002 2.017 0.623 0.845 0.833 0.833 O 1.224 6 residues pruned to eliminate duplicates Z: 7 3.398 1.569 0.994 0.343 0.667 0.500 N 0.789 Z: 7 8.332 1.872 0.949 0.662 0.833 0.833 CB 0.963 Z: 7 10.575 1.949 0.593 0.709 0.833 0.833 CB 1.381 Z: 6 10.450 1.775 0.495 0.777 1.000 0.600 CB 1.379 Z: 10 6.861 1.640 0.562 0.339 0.889 0.667 N 1.197 Z: 6 2.609 1.505 0.276 0.509 0.800 0.600 CB 0.752 6 1.846 1.379 0.103 0.288 0.800 0.600 O 0.861 ? Z: 6 7.091 1.692 0.350 0.809 1.000 1.000 CB 1.061 Z: 6 8.909 1.838 0.685 0.566 1.000 0.600 CB 1.207 Z: 9 2.919 1.583 0.050 0.397 0.750 0.375 CB 0.923 Z: 10 11.885 1.801 0.198 0.896 1.000 1.000 CB 1.316 Z: 6 4.123 1.643 0.165 0.605 0.800 0.600 N 1.089 Z: 16 18.571 1.786 0.502 0.816 1.000 0.733 CB 1.359 Z: 9 3.577 1.699 0.117 0.465 0.875 0.500 CB 0.789 Z: 8 6.040 1.718 0.127 0.744 1.000 0.714 N 0.948 8 residues pruned to eliminate duplicates Z: 6 4.347 1.609 0.368 0.371 0.800 0.400 N 1.268 Z: 7 4.204 1.458 0.785 0.391 0.667 0.333 N 1.111 Z: 10 8.350 1.741 0.173 0.741 0.889 0.667 N 1.235 10 residues pruned to eliminate duplicates Z: 6 2.533 1.642 0.189 0.775 0.800 0.800 CB 0.569 6 residues pruned to eliminate duplicates Z: 9 4.713 1.513 0.465 0.295 0.750 0.625 N 1.261 Z: 6 4.905 1.775 0.151 0.565 1.000 0.600 CB 1.008 Z: 7 5.648 1.664 0.163 0.806 0.833 0.833 O 1.095 Z: 6 2.490 1.115 0.394 0.779 1.000 0.800 CB 0.561 Z: 13 5.876 1.592 0.452 0.387 0.833 0.417 CB 0.993 Z: 10 4.378 1.565 0.606 0.320 0.556 0.333 CB 1.274 Z: 7 6.184 1.603 0.436 0.807 0.833 0.833 O 1.007 Z: 10 9.618 1.852 0.281 0.682 0.889 0.667 CB 1.286 Z: 13 3.751 1.432 0.730 0.188 0.583 0.417 CB 1.090 Z: 10 9.630 1.664 0.593 0.429 0.889 0.333 N 1.466 6 residues pruned to eliminate duplicates Z: 9 7.700 1.701 0.564 0.795 0.750 0.750 CB 1.053 Z: 9 7.197 1.700 0.190 0.582 0.875 0.500 O 1.329 Z: 6 2.476 1.600 0.290 0.188 0.800 0.600 CB 0.976 Z: 13 6.779 1.607 0.286 0.423 0.833 0.417 CB 1.231 13 residues pruned to eliminate duplicates Z: 7 4.759 1.611 0.182 0.354 1.000 0.667 N 1.195 6 residues pruned to eliminate duplicates Z: 7 14.122 2.167 0.281 0.808 1.000 0.833 CB 1.588 12 residues pruned to eliminate duplicates Z: 6 2.202 1.420 -0.074 0.618 0.800 0.600 CB 0.838 Z: 7 2.580 1.656 0.190 0.405 0.833 0.667 CB 0.709 Z: 6 4.376 1.794 0.424 0.350 0.800 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 9 9.102 1.677 0.520 0.837 1.000 0.750 N 0.944 7 residues pruned to eliminate duplicates Z: 6 3.746 1.693 0.281 0.667 0.600 0.600 CB 1.103 Z: 9 3.135 1.688 0.349 0.329 0.625 0.375 CB 0.939 Z: 6 2.133 1.527 -0.291 0.578 1.000 0.600 CB 0.817 6 residues pruned to eliminate duplicates Z: 13 3.187 1.703 0.082 0.284 0.833 0.250 CB 0.764 6 residues pruned to eliminate duplicates Z: 19 8.444 1.687 0.307 0.446 0.944 0.444 CB 1.010 Z: 7 4.145 1.537 -0.088 0.458 1.000 0.500 CB 1.259 Z: 8 4.440 1.877 0.105 0.395 0.857 0.571 CB 1.055 Z: 8 7.997 1.994 0.386 0.749 0.857 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 8 3.449 1.612 0.373 0.220 0.714 0.429 N 1.145 Z: 9 7.224 1.730 0.564 0.425 0.750 0.375 O 1.361 Z: 6 2.910 1.446 0.243 0.339 0.800 0.600 N 1.079 Z: 9 8.533 1.633 0.469 0.584 0.875 0.625 N 1.326 7 residues pruned to eliminate duplicates Z: 8 3.537 1.719 0.482 0.202 0.714 0.429 CB 1.047 8 residues pruned to eliminate duplicates Z: 17 6.164 1.544 0.672 0.340 0.688 0.375 N 1.033 Z: 7 7.280 1.806 0.986 0.390 0.667 0.167 CB 1.397 Z: 7 2.599 1.633 0.845 0.250 0.500 0.333 CB 0.939 Z: 7 4.497 1.885 0.039 0.496 0.833 0.333 CB 1.129 6 residues pruned to eliminate duplicates Z: 10 8.184 1.718 0.305 0.787 0.889 0.667 N 1.063 10 residues pruned to eliminate duplicates Z: 7 9.088 1.815 1.135 0.822 0.833 0.500 CB 0.869 Z: 8 5.108 1.611 0.836 0.459 0.857 0.857 CB 0.794 Z: 7 2.697 1.474 0.495 0.356 0.667 0.333 CB 0.876 Z: 7 2.041 1.770 0.089 0.266 0.667 0.333 CB 0.847 Z: 10 4.496 1.548 0.538 0.290 0.667 0.444 O 1.194 Z: 8 3.688 1.603 0.375 0.250 0.857 0.429 CB 0.983 7 1.800 1.388 0.335 0.260 0.500 0.333 O 1.044 ? Z: 6 8.690 2.056 0.430 0.672 0.800 0.800 CB 1.409 Z: 9 4.340 1.618 0.172 0.274 0.875 0.375 CB 1.195 Z: 6 3.295 1.498 0.349 0.288 0.800 0.600 N 1.157 Z: 6 6.970 1.673 0.093 0.802 1.000 1.000 CB 1.310 Z: 22 13.408 1.719 0.525 0.494 0.905 0.286 CB 1.242 10 residues pruned to eliminate duplicates Z: 9 4.041 1.697 0.818 0.187 0.500 0.375 CB 1.349 Z: 8 4.334 1.508 0.402 0.196 0.857 0.143 CB 1.299 Z: 8 8.092 1.964 0.095 0.653 1.000 0.571 CB 1.234 9 residues pruned to eliminate duplicates Z: 14 4.508 1.401 0.615 0.275 0.615 0.462 CB 1.159 Z: 6 3.931 1.144 0.759 0.780 0.800 0.600 N 0.853 Z: 6 6.799 1.563 0.439 0.872 1.000 1.000 CB 0.985 Z: 6 3.288 1.480 1.176 0.245 0.600 0.600 O 1.022 Z: 6 3.345 1.571 0.338 0.375 0.800 0.400 CB 1.016 9 residues pruned to eliminate duplicates Z: 11 4.425 1.726 0.813 0.290 0.600 0.300 CB 0.943 Z: 7 4.099 1.547 0.286 0.679 0.667 0.500 O 1.070 Z: 8 2.154 1.472 0.052 0.372 0.714 0.429 CB 0.844 Z: 7 3.589 1.393 0.649 0.218 1.000 0.333 CB 0.888 Z: 9 2.435 1.547 0.443 0.113 0.750 0.375 CB 0.839 Z: 6 5.932 1.712 0.189 0.748 1.000 0.600 CB 1.045 Z: 9 3.320 1.391 0.376 0.296 0.750 0.500 CB 1.028 Z: 6 3.353 1.474 0.297 0.434 0.800 0.400 CB 1.050 Z: 15 3.504 1.699 -0.119 0.429 0.786 0.357 CB 0.857 15 residues pruned to eliminate duplicates Z: 6 6.901 1.875 0.580 0.606 1.000 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 10 2.075 1.377 0.227 0.248 0.556 0.222 CB 0.985 Z: 7 3.638 1.868 0.590 0.773 0.667 0.667 CB 0.589 Z: 6 3.218 1.454 0.244 0.386 0.800 0.600 N 1.123 Z: 7 2.448 1.324 0.302 0.473 0.667 0.500 N 0.894 Z: 6 2.853 1.224 0.743 0.300 0.800 0.600 O 0.934 Z: 7 5.373 1.678 0.815 0.337 0.667 0.333 N 1.290 Z: 8 4.946 1.544 0.620 0.261 0.714 0.714 N 1.375 8 residues pruned to eliminate duplicates Z: 11 2.697 1.477 0.415 0.120 0.600 0.400 CB 1.097 Z: 6 3.223 1.758 0.118 0.477 0.800 0.600 CB 0.938 Z: 7 4.277 1.473 0.279 0.261 1.000 0.500 CB 1.217 6 1.055 1.362 -0.304 0.100 0.800 0.400 N 1.037 ? Z: 9 5.297 1.728 0.665 0.399 0.625 0.375 N 1.159 9 residues pruned to eliminate duplicates Z: 16 3.674 1.437 0.175 0.204 0.667 0.267 CB 1.197 Z: 7 3.126 1.431 0.509 0.249 0.667 0.667 N 1.184 Z: 7 6.175 1.615 0.502 0.501 0.833 0.500 CB 1.246 Z: 13 5.914 1.499 0.533 0.273 0.750 0.333 CB 1.282 Z: 9 3.125 1.585 0.088 0.125 0.875 0.375 O 1.171 Z: 8 2.727 1.384 0.168 0.272 0.857 0.286 CB 0.964 Z: 9 4.037 1.584 0.361 0.311 0.750 0.500 CB 1.089 Z: 6 2.785 1.371 0.578 0.430 0.800 0.400 N 0.774 Z: 7 4.338 1.401 0.269 0.593 1.000 0.500 CB 0.911 Z: 8 8.394 1.796 0.623 0.402 0.857 0.571 CB 1.408 Z: 12 3.246 1.421 0.010 0.302 0.727 0.273 CB 1.171 Z: 11 4.208 1.549 0.256 0.256 0.800 0.200 CB 1.131 Z: 6 2.122 1.312 -0.047 0.539 1.000 0.600 O 0.731 Z: 9 10.991 1.763 0.411 0.611 1.000 0.625 CB 1.406 8 residues pruned to eliminate duplicates 8 1.704 1.513 0.406 0.071 0.571 0.286 CB 0.927 ? Z: 8 5.657 1.916 0.095 0.406 1.000 0.714 CB 1.125 8 residues pruned to eliminate duplicates 7 1.784 1.329 -0.078 0.246 0.833 0.333 CB 0.956 ? Z: 10 2.809 1.514 0.465 0.276 0.778 0.444 N 0.699 Z: 8 4.269 1.481 0.841 0.329 0.714 0.143 CB 0.999 Z: 6 2.084 1.517 0.850 0.300 0.600 0.600 N 0.692 Z: 6 2.871 1.511 0.204 0.481 0.800 0.800 CB 0.899 Z: 8 4.710 1.805 0.580 0.180 0.714 0.429 N 1.285 Z: 9 7.244 1.554 0.719 0.505 0.875 0.375 N 1.090 Z: 7 2.248 1.488 -0.052 0.244 0.833 0.667 CB 1.049 Z: 7 2.996 1.485 0.788 0.294 0.500 0.333 N 1.160 6 1.489 1.461 -0.083 0.269 0.600 0.600 CB 1.078 ? Z: 16 7.778 1.759 0.265 0.520 0.867 0.533 CB 1.020 16 residues pruned to eliminate duplicates Z: 11 4.138 1.579 0.196 0.404 0.800 0.500 CB 0.959 Z: 6 2.972 1.519 0.236 0.439 0.800 0.600 N 0.942 Z: 9 6.433 1.539 0.290 0.551 0.875 0.625 N 1.246 Z: 10 5.278 1.555 0.430 0.339 0.889 0.444 CB 1.061 Z: 7 3.070 1.647 0.775 0.248 0.667 0.333 CB 0.861 Using tripeptides from previous cycle as seeds Z: 9 10.426 1.877 0.085 0.829 1.000 0.750 CB 1.361 10 residues pruned to eliminate duplicates Z: 11 10.064 1.725 0.136 0.779 1.000 0.900 CB 1.270 10 residues pruned to eliminate duplicates Z: 10 8.630 1.724 0.013 0.792 0.889 0.667 CB 1.435 10 residues pruned to eliminate duplicates Z: 12 8.960 1.887 -0.068 0.706 1.000 0.545 CB 1.274 11 residues pruned to eliminate duplicates Z: 11 12.261 1.753 0.442 0.702 1.000 0.600 CB 1.276 11 residues pruned to eliminate duplicates Z: 11 11.012 1.705 0.422 0.758 1.000 0.500 CB 1.142 11 residues pruned to eliminate duplicates Z: 11 8.426 1.859 0.317 0.579 1.000 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 26 11.392 1.889 0.234 0.511 0.880 0.480 CB 1.099 15 residues pruned to eliminate duplicates Z: 12 8.896 1.892 0.192 0.674 0.818 0.727 CB 1.238 12 residues pruned to eliminate duplicates Z: 26 12.999 1.841 0.238 0.479 0.920 0.480 CB 1.266 29 residues pruned to eliminate duplicates Z: 8 3.002 1.486 0.237 0.387 0.714 0.571 CB 0.974 Z: 6 3.075 1.783 0.154 0.332 0.600 0.600 O 1.339 6 residues pruned to eliminate duplicates Z: 8 12.315 2.004 0.482 0.822 0.857 0.857 CB 1.383 Z: 7 14.863 2.084 0.285 0.844 1.000 1.000 CB 1.687 8 residues pruned to eliminate duplicates Z: 7 16.811 2.129 0.426 0.844 1.000 1.000 CB 1.682 7 residues pruned to eliminate duplicates Z: 7 11.157 2.005 0.506 0.765 0.833 0.833 CB 1.431 7 residues pruned to eliminate duplicates Z: 9 8.717 1.836 0.783 0.578 0.875 0.625 CB 0.998 Z: 7 8.144 1.644 0.403 0.760 1.000 0.833 O 1.144 6 residues pruned to eliminate duplicates Z: 7 6.428 1.536 0.523 0.754 0.833 0.500 O 1.073 7 residues pruned to eliminate duplicates Z: 6 3.509 1.862 0.046 0.515 0.600 0.400 N 1.323 6 residues pruned to eliminate duplicates Z: 7 8.280 1.691 0.170 0.822 1.000 0.667 CB 1.293 15 residues pruned to eliminate duplicates Z: 6 4.016 1.324 0.587 0.503 1.000 0.600 O 0.853 Z: 6 2.379 1.831 0.121 0.186 0.600 0.400 CB 1.260 Z: 10 7.537 1.584 0.207 0.720 1.000 0.667 CB 1.077 Z: 8 8.553 1.698 0.077 0.772 1.000 0.857 CB 1.391 10 residues pruned to eliminate duplicates Z: 8 11.054 1.625 0.445 0.795 1.000 0.714 O 1.375 6 residues pruned to eliminate duplicates Z: 8 13.185 1.847 0.654 0.770 1.000 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 9.776 1.784 0.561 0.830 1.000 0.667 CB 1.078 7 residues pruned to eliminate duplicates Z: 8 5.343 1.721 0.437 0.517 0.714 0.714 CB 1.124 8 residues pruned to eliminate duplicates Z: 8 3.612 1.643 0.081 0.327 0.857 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 8 4.433 1.668 0.516 0.545 0.714 0.143 CB 0.887 7 residues pruned to eliminate duplicates Z: 7 3.750 1.727 0.036 0.534 0.833 0.500 CB 0.992 Z: 7 7.165 1.796 0.166 0.589 0.833 0.333 CB 1.539 5 residues pruned to eliminate duplicates Z: 6 6.605 1.779 0.346 0.773 0.800 0.600 CB 1.211 7 residues pruned to eliminate duplicates Z: 6 5.374 1.755 0.293 0.416 0.800 0.200 CB 1.445 6 residues pruned to eliminate duplicates Z: 13 5.756 1.923 0.196 0.535 0.750 0.500 CB 0.930 Z: 8 11.857 2.080 0.616 0.875 1.000 0.714 CB 0.970 12 residues pruned to eliminate duplicates Z: 6 8.914 2.209 0.183 0.807 1.000 0.200 CB 1.167 6 residues pruned to eliminate duplicates Z: 13 8.019 1.945 0.294 0.631 0.833 0.417 CB 0.976 13 residues pruned to eliminate duplicates Z: 12 6.754 2.023 0.305 0.514 0.636 0.364 CB 1.195 12 residues pruned to eliminate duplicates Z: 17 8.105 1.727 0.323 0.463 0.812 0.375 CB 1.133 15 residues pruned to eliminate duplicates Z: 13 9.610 1.870 0.685 0.428 0.750 0.417 CB 1.266 8 residues pruned to eliminate duplicates Z: 9 7.536 1.826 0.267 0.598 0.875 0.625 CB 1.199 9 residues pruned to eliminate duplicates Z: 16 9.397 1.829 0.369 0.571 0.800 0.467 CB 1.131 16 residues pruned to eliminate duplicates Z: 9 11.845 2.040 0.930 0.518 0.750 0.375 N 1.394 16 residues pruned to eliminate duplicates Z: 11 21.982 1.995 0.736 0.925 1.000 0.800 CB 1.408 8 residues pruned to eliminate duplicates Z: 10 15.593 2.023 0.537 0.889 0.889 0.778 O 1.354 10 residues pruned to eliminate duplicates Z: 9 12.151 2.049 0.829 0.575 0.750 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 10 18.596 2.186 0.788 0.756 0.778 0.556 CB 1.623 10 residues pruned to eliminate duplicates Z: 14 15.154 1.852 0.485 0.575 1.000 0.385 O 1.422 14 residues pruned to eliminate duplicates Z: 9 21.278 2.245 0.905 0.745 0.875 0.625 N 1.615 9 residues pruned to eliminate duplicates Z: 10 21.944 2.138 0.680 0.754 1.000 0.667 N 1.623 10 residues pruned to eliminate duplicates Z: 8 17.533 2.258 0.862 0.794 0.857 0.571 CB 1.421 8 residues pruned to eliminate duplicates Z: 14 16.759 1.951 0.526 0.678 0.923 0.538 O 1.436 14 residues pruned to eliminate duplicates Z: 10 5.982 1.529 0.215 0.765 0.889 0.667 O 0.954 Z: 9 7.309 1.550 0.673 0.674 1.000 0.625 O 0.849 8 residues pruned to eliminate duplicates Z: 11 5.676 1.498 0.534 0.580 0.800 0.500 O 0.905 11 residues pruned to eliminate duplicates Z: 8 4.679 1.608 0.662 0.421 0.714 0.286 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 4.948 1.513 0.339 0.491 0.833 0.500 N 1.208 7 residues pruned to eliminate duplicates Z: 9 11.153 1.984 0.289 0.582 1.000 0.875 CB 1.425 8 residues pruned to eliminate duplicates Z: 10 15.958 1.913 0.805 0.738 1.000 0.444 CB 1.244 17 residues pruned to eliminate duplicates Z: 8 9.691 1.881 0.375 0.708 0.857 0.143 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 13.799 2.107 0.639 0.646 0.714 0.429 N 1.845 8 residues pruned to eliminate duplicates Z: 8 13.941 2.156 0.618 0.571 0.857 0.571 CB 1.646 8 residues pruned to eliminate duplicates Z: 7 16.153 2.175 0.657 0.745 0.833 0.500 CB 1.762 10 residues pruned to eliminate duplicates Z: 6 12.756 2.090 0.392 0.726 1.000 0.400 O 1.600 6 residues pruned to eliminate duplicates Z: 10 5.508 1.955 0.047 0.565 1.000 0.778 CB 0.842 Z: 10 6.920 1.977 -0.040 0.678 1.000 0.667 CB 1.032 18 residues pruned to eliminate duplicates Z: 7 4.556 2.288 -0.308 0.808 0.833 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 7.703 2.348 0.119 0.778 0.833 0.833 CB 1.124 10 residues pruned to eliminate duplicates Z: 9 5.904 2.109 0.046 0.811 0.750 0.500 CB 0.962 8 residues pruned to eliminate duplicates Z: 9 7.409 2.077 0.219 0.806 0.875 0.375 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 4.330 1.715 0.284 0.749 0.800 0.800 CB 0.879 4 residues pruned to eliminate duplicates Z: 11 5.298 1.866 0.210 0.711 0.700 0.400 CB 0.875 11 residues pruned to eliminate duplicates Z: 13 7.371 1.877 0.157 0.733 0.833 0.583 CB 0.953 12 residues pruned to eliminate duplicates Z: 6 11.314 1.935 0.674 0.590 1.000 0.400 N 1.433 Z: 6 7.639 1.784 0.865 0.559 0.800 0.200 N 1.211 7 residues pruned to eliminate duplicates Z: 6 6.731 2.020 0.558 0.289 0.800 0.400 N 1.515 6 residues pruned to eliminate duplicates Z: 7 9.205 2.046 0.665 0.415 0.833 0.500 CB 1.447 7 residues pruned to eliminate duplicates Z: 7 9.551 2.036 0.517 0.400 1.000 0.333 CB 1.404 5 residues pruned to eliminate duplicates Z: 6 3.280 1.379 0.159 0.506 1.000 0.600 CB 0.912 3 residues pruned to eliminate duplicates Z: 7 9.668 1.827 0.485 0.840 1.000 0.667 CB 1.086 Z: 8 10.537 1.907 0.547 0.782 1.000 0.714 CB 1.053 7 residues pruned to eliminate duplicates Z: 7 8.616 1.860 0.704 0.634 0.833 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 13.449 1.767 1.024 0.846 1.000 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 8 8.639 1.703 0.343 0.473 1.000 0.714 N 1.468 8 residues pruned to eliminate duplicates Z: 8 8.136 1.663 0.383 0.526 1.000 0.857 O 1.303 8 residues pruned to eliminate duplicates Z: 12 7.630 1.643 0.231 0.505 0.818 0.636 CB 1.383 9 residues pruned to eliminate duplicates Z: 6 8.615 1.686 0.433 0.831 1.000 0.800 O 1.198 6 residues pruned to eliminate duplicates Z: 7 7.034 1.564 0.636 0.770 1.000 0.667 O 0.883 7 residues pruned to eliminate duplicates Z: 16 17.107 1.786 0.477 0.894 1.000 0.800 CB 1.201 16 residues pruned to eliminate duplicates Z: 7 8.437 1.584 0.597 0.750 1.000 0.667 O 1.089 7 residues pruned to eliminate duplicates Z: 11 8.034 1.664 0.662 0.422 0.800 0.400 N 1.244 11 residues pruned to eliminate duplicates Z: 7 5.663 1.466 0.238 0.691 1.000 0.667 CB 1.070 7 residues pruned to eliminate duplicates Z: 13 9.667 1.848 0.227 0.696 0.833 0.333 N 1.235 13 residues pruned to eliminate duplicates Z: 11 8.399 1.758 0.349 0.693 0.800 0.300 N 1.172 11 residues pruned to eliminate duplicates Z: 8 3.486 1.787 0.114 0.528 0.571 0.429 N 1.126 8 residues pruned to eliminate duplicates Z: 11 9.073 1.832 0.509 0.578 0.800 0.500 N 1.203 11 residues pruned to eliminate duplicates Z: 9 10.150 2.066 0.511 0.477 0.875 0.375 CB 1.345 9 residues pruned to eliminate duplicates Z: 13 7.108 1.883 0.386 0.493 0.667 0.250 CB 1.189 13 residues pruned to eliminate duplicates Z: 10 9.974 1.977 0.512 0.564 0.778 0.333 CB 1.345 10 residues pruned to eliminate duplicates Z: 9 15.559 2.158 0.547 0.753 1.000 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 9 16.760 2.093 0.560 0.784 1.000 0.750 CB 1.414 9 residues pruned to eliminate duplicates Z: 7 9.579 2.055 0.396 0.756 0.833 0.667 CB 1.303 Z: 9 12.515 1.967 0.579 0.747 0.875 0.500 CB 1.306 16 residues pruned to eliminate duplicates Z: 7 7.268 1.665 0.897 0.491 0.833 0.333 N 1.138 7 residues pruned to eliminate duplicates Z: 8 13.285 1.954 0.744 0.677 1.000 0.429 CB 1.252 11 residues pruned to eliminate duplicates Z: 9 11.854 1.869 0.324 0.772 1.000 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 10 13.155 1.865 0.478 0.857 0.778 0.778 CB 1.507 10 residues pruned to eliminate duplicates Z: 7 3.242 1.870 0.140 0.592 0.667 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 10 13.564 1.913 0.407 0.620 1.000 0.556 CB 1.499 10 residues pruned to eliminate duplicates Z: 6 8.369 1.926 0.366 0.619 0.800 0.400 CB 1.589 8 residues pruned to eliminate duplicates 6 1.526 1.363 0.707 0.219 0.400 0.400 O 1.021 ? Z: 10 9.342 1.779 0.335 0.585 0.889 0.556 O 1.359 16 residues pruned to eliminate duplicates Z: 10 11.780 1.888 0.337 0.655 1.000 0.778 N 1.347 9 residues pruned to eliminate duplicates Z: 8 9.260 1.980 0.482 0.572 1.000 0.571 N 1.113 8 residues pruned to eliminate duplicates Z: 9 7.482 1.893 0.683 0.318 0.750 0.250 N 1.354 9 residues pruned to eliminate duplicates Z: 10 6.225 1.981 -0.035 0.521 0.778 0.444 CB 1.367 9 residues pruned to eliminate duplicates Z: 7 9.419 1.716 0.476 0.774 1.000 0.500 N 1.191 8 residues pruned to eliminate duplicates Z: 10 7.555 1.915 0.324 0.356 0.778 0.333 CB 1.492 10 residues pruned to eliminate duplicates Z: 8 3.876 2.194 -0.382 0.534 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 D: 7 E: 7 F: 7 G: 10 H: 10 I: 11 J: 8 K: 7 L: 7 M: 7 N: 6 O: 8 P: 16 Q: 11 R: 11 S: 8 T: 10 U: 8 V: 12 W: 21 X: 6 Y: 9 Z: 10 CC for partial structure against native data = 14.87 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.417, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.479, Connect. = 0.596 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2501 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 618 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.312 2.025 0.317 0.813 0.857 0.857 CB 0.543 B: 7 14.070 1.875 0.477 0.789 1.000 0.333 CB 1.610 C: 8 13.844 2.000 0.609 0.712 0.857 0.571 CB 1.565 D: 9 13.684 1.619 0.768 0.879 1.000 0.875 N 1.226 E: 20 8.948 1.814 0.467 0.465 0.684 0.474 CB 1.168 7 residues pruned to eliminate duplicates F: 7 8.434 1.879 0.721 0.320 1.000 0.667 CB 1.297 G: 6 2.655 1.561 0.479 0.306 0.600 0.400 N 1.064 H: 7 3.922 1.746 -0.052 0.311 0.833 0.500 CB 1.431 I: 6 3.117 1.634 0.509 0.299 0.600 0.400 O 1.179 J: 8 4.442 1.803 0.066 0.296 0.857 0.571 N 1.280 K: 8 10.894 1.867 0.355 0.776 0.857 0.571 N 1.488 L: 6 4.499 1.966 0.479 0.318 0.600 0.400 N 1.409 M: 7 8.816 1.841 1.060 0.694 0.833 0.833 CB 0.954 N: 9 12.342 2.001 0.552 0.837 0.875 0.875 CB 1.201 O: 8 4.619 1.640 0.427 0.305 0.714 0.286 O 1.298 P: 6 11.506 1.770 0.750 0.792 1.000 1.000 CB 1.286 6 residues pruned to eliminate duplicates Q: 12 4.321 1.649 0.213 0.309 0.818 0.364 CB 0.983 R: 7 4.087 1.368 0.955 0.696 0.667 0.333 O 0.782 S: 9 12.081 1.894 0.516 0.788 1.000 0.625 CB 1.155 8 residues pruned to eliminate duplicates T: 8 4.420 1.564 0.835 0.368 0.714 0.429 N 0.939 U: 13 3.295 1.424 0.516 0.166 0.667 0.250 CB 0.992 7 residues pruned to eliminate duplicates V: 8 8.152 1.825 0.484 0.591 0.714 0.714 O 1.459 8 residues pruned to eliminate duplicates W: 6 6.332 1.365 0.627 0.711 1.000 0.600 O 1.052 7 residues pruned to eliminate duplicates X: 6 5.006 1.561 0.211 0.615 0.800 0.600 O 1.328 Y: 6 4.430 1.614 0.538 0.293 0.800 0.800 CB 1.258 Z: 9 2.954 1.616 -0.025 0.367 0.750 0.375 CB 1.019 Z: 9 12.478 1.934 0.409 0.735 0.875 0.750 N 1.498 7 residues pruned to eliminate duplicates Z: 10 8.557 1.663 0.424 0.842 0.889 0.778 N 1.010 Z: 6 3.965 1.657 0.075 0.296 1.000 0.600 O 1.252 6 1.903 1.239 0.514 0.270 0.600 0.400 CB 0.982 ? Z: 6 9.770 1.961 0.260 0.706 1.000 0.400 N 1.466 7 residues pruned to eliminate duplicates Z: 6 6.424 1.417 0.840 0.563 0.800 0.800 CB 1.295 12 residues pruned to eliminate duplicates Z: 6 3.063 1.568 0.723 0.291 0.800 0.400 CB 0.801 6 residues pruned to eliminate duplicates Z: 6 2.865 1.216 0.941 0.392 0.800 0.400 O 0.760 Z: 7 7.084 1.815 0.067 0.889 1.000 0.833 CB 1.075 Z: 7 3.699 1.681 0.239 0.486 0.833 0.500 CB 0.882 Z: 8 8.668 1.831 0.178 0.845 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 3.161 1.714 0.356 0.205 0.800 0.400 CB 1.079 Z: 9 2.026 1.320 0.185 0.324 0.625 0.250 CB 0.890 Z: 9 3.190 1.399 0.419 0.728 0.750 0.750 O 0.617 Z: 9 8.553 1.863 0.613 0.541 1.000 0.375 CB 0.967 10 residues pruned to eliminate duplicates Z: 9 5.926 1.604 0.331 0.427 0.750 0.625 N 1.411 8 residues pruned to eliminate duplicates Z: 7 7.076 1.965 0.399 0.764 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 4.532 1.700 0.190 0.872 1.000 1.000 CB 0.730 Z: 12 11.186 1.944 0.675 0.620 0.727 0.273 CB 1.271 12 residues pruned to eliminate duplicates Z: 9 20.637 2.269 0.620 0.768 1.000 0.625 CB 1.565 9 residues pruned to eliminate duplicates Z: 7 6.405 1.918 0.597 0.419 0.833 0.500 CB 1.115 Z: 6 5.037 1.792 0.364 0.669 0.800 0.400 CB 0.986 Z: 8 3.257 1.644 -0.050 0.606 0.857 0.429 CB 0.831 Z: 8 3.894 1.830 -0.265 0.492 0.857 0.429 CB 1.286 Z: 6 5.178 1.958 0.201 0.781 1.000 0.600 CB 0.769 Z: 10 3.512 1.710 0.262 0.322 0.778 0.556 CB 0.849 Z: 7 3.544 1.639 0.299 0.639 0.667 0.667 CB 0.895 Z: 7 13.244 1.750 0.632 0.832 1.000 0.833 N 1.422 Z: 9 7.182 1.819 0.187 0.609 0.875 0.625 CB 1.212 Z: 6 2.668 1.501 0.034 0.573 0.800 0.600 CB 0.895 Z: 9 6.711 1.784 0.018 0.786 0.875 0.625 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 7.866 1.738 0.033 0.823 1.000 1.000 CB 1.352 7 residues pruned to eliminate duplicates Z: 6 6.920 1.770 0.446 0.420 1.000 1.000 O 1.314 7 residues pruned to eliminate duplicates Z: 8 2.605 1.467 0.100 0.311 0.714 0.429 CB 1.053 Z: 18 9.204 1.782 0.182 0.530 0.882 0.529 CB 1.167 16 residues pruned to eliminate duplicates Z: 8 6.504 1.658 0.451 0.482 0.857 0.429 CB 1.214 Z: 8 3.447 1.560 0.090 0.402 0.714 0.571 CB 1.189 Z: 7 2.824 1.193 0.241 0.422 0.833 0.500 CB 1.013 Z: 6 2.503 1.772 0.260 0.323 0.800 0.600 CB 0.762 Z: 8 2.998 1.214 0.438 0.584 0.714 0.714 N 0.838 Z: 17 8.598 1.880 -0.035 0.590 0.875 0.625 CB 1.242 17 residues pruned to eliminate duplicates Z: 8 5.785 1.984 0.261 0.523 0.571 0.286 O 1.495 8 residues pruned to eliminate duplicates Z: 7 4.347 1.896 0.293 0.331 0.667 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 7 4.465 1.710 0.329 0.346 0.667 0.333 N 1.423 Z: 6 4.481 1.881 0.330 0.637 1.000 0.600 CB 0.704 Z: 7 2.548 1.265 0.728 0.332 0.833 0.500 CB 0.686 Z: 9 8.760 1.836 0.104 0.813 0.875 0.750 CB 1.331 9 residues pruned to eliminate duplicates Z: 6 5.011 1.555 0.476 0.600 0.800 0.800 CB 1.110 Z: 9 3.582 1.609 0.264 0.185 0.750 0.500 N 1.213 Z: 7 3.685 1.532 0.400 0.362 0.667 0.333 CB 1.221 Z: 8 7.039 1.908 0.372 0.473 0.857 0.714 CB 1.219 Z: 6 2.157 1.462 -0.222 0.572 1.000 0.800 CB 0.791 Z: 6 8.389 1.772 0.384 0.620 1.000 0.400 O 1.366 Z: 13 5.333 1.585 0.744 0.253 0.667 0.333 CB 1.110 Z: 6 5.527 1.809 0.123 0.582 0.800 0.800 CB 1.405 Z: 8 3.741 1.403 0.672 0.391 0.571 0.571 N 1.184 Z: 8 11.058 1.969 0.562 0.789 1.000 0.857 CB 1.055 Z: 6 8.276 1.754 0.186 0.762 1.000 1.000 O 1.410 6 residues pruned to eliminate duplicates Z: 7 8.395 1.929 0.362 0.504 1.000 0.500 CB 1.300 8 residues pruned to eliminate duplicates Z: 9 17.312 2.018 1.146 0.616 0.875 0.500 N 1.448 9 residues pruned to eliminate duplicates Z: 6 3.988 1.797 0.272 0.262 0.800 0.600 CB 1.280 Z: 7 13.133 1.807 0.755 0.732 1.000 0.833 CB 1.373 Z: 9 3.154 1.610 -0.058 0.396 0.875 0.875 CB 0.938 Z: 10 10.856 1.744 0.480 0.743 1.000 0.778 CB 1.129 Z: 8 6.860 1.609 0.915 0.377 0.714 0.571 O 1.344 Z: 6 4.475 1.867 0.028 0.731 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 4.701 1.875 0.114 0.378 0.800 0.600 CB 1.434 Z: 6 3.303 1.478 0.309 0.463 1.000 1.000 CB 0.793 Z: 7 4.134 1.610 0.233 0.402 1.000 0.500 CB 0.942 Z: 6 8.265 1.816 0.356 0.666 1.000 0.600 N 1.288 7 residues pruned to eliminate duplicates Z: 11 2.742 1.314 0.173 0.335 0.700 0.400 CB 0.962 Z: 7 3.945 1.769 0.535 0.172 0.667 0.333 CB 1.324 Z: 11 4.487 1.601 0.098 0.274 0.800 0.500 CB 1.304 4 residues pruned to eliminate duplicates Z: 11 7.577 1.658 0.307 0.473 0.900 0.400 CB 1.262 12 residues pruned to eliminate duplicates Z: 7 4.820 1.804 0.219 0.440 0.833 0.667 CB 1.143 12 residues pruned to eliminate duplicates Z: 8 4.548 1.588 0.444 0.511 0.714 0.429 CB 1.038 Z: 6 4.987 1.675 0.500 0.271 1.000 0.400 N 1.152 Z: 20 8.685 1.829 0.083 0.524 0.789 0.421 CB 1.245 19 residues pruned to eliminate duplicates Z: 6 3.144 1.595 0.351 0.286 0.600 0.400 O 1.384 Z: 10 4.311 1.472 0.214 0.369 0.889 0.667 CB 1.041 6 0.926 1.267 0.140 0.298 0.400 0.400 N 0.898 ? Z: 7 5.679 1.613 0.370 0.670 0.833 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 21 9.407 1.868 0.204 0.446 0.800 0.450 CB 1.235 22 residues pruned to eliminate duplicates Z: 6 4.263 1.800 0.300 0.481 0.600 0.400 N 1.385 Z: 6 2.104 1.531 -0.027 0.833 0.800 0.800 CB 0.592 Z: 9 8.774 1.519 0.488 0.732 1.000 0.375 CB 1.114 Z: 6 5.490 1.560 0.969 0.299 0.800 0.400 N 1.250 Z: 7 4.431 1.655 0.457 0.354 0.833 0.333 CB 1.053 7 residues pruned to eliminate duplicates Z: 13 6.475 1.659 0.124 0.398 0.917 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 9 2.718 1.504 0.383 0.234 0.625 0.125 CB 1.006 Z: 6 2.010 1.605 0.359 0.107 0.800 0.200 CB 0.848 Z: 9 3.952 1.518 0.641 0.087 0.750 0.375 O 1.273 9 residues pruned to eliminate duplicates Z: 11 4.910 1.452 0.790 0.297 0.600 0.600 CB 1.249 6 1.903 1.366 0.235 0.270 0.800 0.800 CB 0.818 ? 7 1.047 1.533 0.726 0.264 0.167 0.167 CA 1.268 ? Z: 7 3.952 1.308 1.010 0.521 1.000 0.833 CB 0.601 Z: 7 6.529 1.793 0.103 0.747 1.000 0.667 CB 1.081 6 1.935 1.482 0.264 0.451 0.600 0.600 CB 0.809 ? Z: 7 3.758 1.671 0.695 0.238 0.500 0.333 CB 1.467 7 residues pruned to eliminate duplicates Z: 8 4.387 1.637 0.201 0.543 0.714 0.429 O 1.132 Z: 6 10.535 1.672 0.617 0.737 1.000 0.600 O 1.409 6 residues pruned to eliminate duplicates Z: 8 4.187 1.389 0.344 0.281 0.857 0.429 CB 1.267 Z: 6 3.549 1.494 0.641 0.484 0.800 0.400 CB 0.823 Z: 6 2.693 1.541 0.573 0.278 0.600 0.400 N 1.064 Z: 6 2.780 1.456 0.509 0.354 0.600 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 9 2.635 1.547 -0.188 0.287 0.875 0.625 CB 1.078 Z: 8 2.521 1.492 0.365 0.290 0.714 0.429 CB 0.829 7 residues pruned to eliminate duplicates Z: 14 3.691 1.746 0.141 0.380 0.846 0.462 CB 0.690 Z: 8 4.028 1.456 0.330 0.269 1.000 0.714 CB 1.022 Z: 12 5.373 1.513 0.415 0.347 0.727 0.545 N 1.229 Z: 7 9.479 1.896 0.155 0.856 1.000 1.000 CB 1.304 6 residues pruned to eliminate duplicates Z: 8 5.846 1.512 0.419 0.598 1.000 0.571 CB 0.938 6 1.493 1.333 0.425 0.311 0.800 0.600 CB 0.542 ? Z: 7 3.948 1.594 0.874 0.312 0.667 0.500 CB 0.996 6 1.568 1.196 0.161 0.282 0.600 0.600 C 1.075 ? 6 1.555 1.345 0.019 0.635 0.800 0.600 N 0.559 ? Z: 6 2.440 1.477 -0.093 0.497 0.800 0.600 CB 1.021 6 1.555 1.315 0.234 0.268 0.600 0.600 CB 0.930 ? Z: 7 4.662 1.564 0.189 0.499 1.000 0.500 CB 1.024 Z: 7 3.105 1.739 0.199 0.255 0.833 0.500 CB 0.966 Z: 9 3.652 1.381 0.843 0.173 0.625 0.375 CA 1.206 Z: 8 2.099 1.369 0.083 0.288 0.714 0.286 CB 0.952 Z: 10 4.783 1.557 0.442 0.309 0.778 0.333 CB 1.129 Z: 8 2.620 1.662 0.266 0.233 0.571 0.143 O 1.124 Z: 6 4.744 1.488 0.262 0.563 1.000 0.600 CB 1.063 Z: 6 3.901 1.359 0.312 0.730 1.000 0.600 CB 0.796 Z: 8 2.806 1.572 0.200 0.199 0.714 0.429 CB 1.127 7 1.176 1.540 0.089 0.312 0.500 0.500 CB 0.706 ? Z: 10 3.803 1.378 0.443 0.342 0.778 0.444 CB 0.974 Z: 8 7.883 1.667 0.572 0.411 0.857 0.286 CB 1.456 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.906 1.556 0.171 0.380 1.000 0.800 CB 1.089 Z: 6 7.249 1.750 0.497 0.447 1.000 0.600 N 1.308 6 residues pruned to eliminate duplicates Z: 9 7.100 1.814 0.217 0.385 0.875 0.500 N 1.469 9 residues pruned to eliminate duplicates Z: 11 5.882 1.638 0.276 0.370 0.800 0.500 N 1.279 11 residues pruned to eliminate duplicates Z: 10 6.033 1.769 0.240 0.340 0.778 0.667 N 1.403 10 residues pruned to eliminate duplicates Z: 12 7.168 1.687 0.428 0.269 0.909 0.455 N 1.283 11 residues pruned to eliminate duplicates Z: 6 6.495 1.354 0.490 0.737 1.000 0.400 N 1.164 10 residues pruned to eliminate duplicates 6 1.775 1.355 0.485 0.472 0.600 0.400 N 0.676 ? Z: 6 2.834 1.730 0.229 0.237 0.800 0.400 CB 1.011 Z: 7 5.567 1.632 0.554 0.460 0.833 0.833 CB 1.121 Z: 6 4.804 1.875 0.243 0.441 1.000 0.200 CB 0.980 Z: 6 2.838 1.310 0.473 0.396 0.800 0.400 N 0.917 Z: 12 8.863 1.711 0.409 0.709 0.909 0.636 CB 1.008 10 residues pruned to eliminate duplicates Z: 9 11.550 1.879 0.392 0.725 1.000 0.500 N 1.275 10 residues pruned to eliminate duplicates Z: 8 10.141 1.769 0.411 0.823 1.000 0.714 N 1.160 8 residues pruned to eliminate duplicates Z: 6 8.575 2.175 0.324 0.757 0.800 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 6 4.059 1.915 0.493 0.546 0.800 0.600 CB 0.758 6 residues pruned to eliminate duplicates Z: 9 6.719 1.906 0.157 0.571 0.750 0.625 CB 1.341 9 residues pruned to eliminate duplicates Z: 19 6.946 1.713 0.053 0.509 0.778 0.500 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 11.403 1.730 0.672 0.762 1.000 0.700 CB 0.988 11 residues pruned to eliminate duplicates Z: 13 6.597 1.703 0.060 0.467 0.917 0.500 CB 1.190 Z: 6 3.713 1.462 0.624 0.398 0.800 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 12 5.813 1.729 0.140 0.350 0.818 0.455 CB 1.278 22 residues pruned to eliminate duplicates Z: 6 3.876 1.799 0.159 0.181 1.000 0.200 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 4.212 1.885 0.182 0.264 0.800 0.200 CB 1.384 6 residues pruned to eliminate duplicates Z: 7 14.881 2.162 0.509 0.665 1.000 0.833 CB 1.599 7 residues pruned to eliminate duplicates Z: 8 8.652 1.959 0.367 0.664 0.857 0.714 CB 1.224 8 residues pruned to eliminate duplicates Z: 9 12.009 1.779 0.651 0.752 0.875 0.875 CB 1.319 8 residues pruned to eliminate duplicates Z: 6 15.966 2.260 0.601 0.781 1.000 0.600 CB 1.541 6 residues pruned to eliminate duplicates Z: 6 5.209 1.902 0.198 0.675 0.600 0.400 CB 1.450 6 residues pruned to eliminate duplicates Z: 7 7.159 1.691 0.203 0.815 1.000 0.833 CB 1.093 7 residues pruned to eliminate duplicates Z: 8 7.543 1.743 0.294 0.806 1.000 0.714 CB 0.968 7 residues pruned to eliminate duplicates Z: 7 11.549 1.957 0.403 0.792 1.000 0.833 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 5.656 1.620 0.225 0.843 1.000 0.833 CB 0.867 Z: 7 9.108 1.842 0.261 0.832 1.000 0.833 CB 1.202 7 residues pruned to eliminate duplicates Z: 6 7.425 1.867 0.365 0.841 1.000 1.000 CB 0.972 6 residues pruned to eliminate duplicates Z: 7 6.271 1.671 0.851 0.681 0.833 0.667 CB 0.841 7 residues pruned to eliminate duplicates Z: 6 3.771 1.538 0.527 0.257 0.800 0.400 CB 1.186 Z: 7 6.088 1.804 0.412 0.550 0.833 0.167 CB 1.115 Z: 7 10.486 1.898 0.646 0.796 0.667 0.333 CB 1.587 7 residues pruned to eliminate duplicates Z: 7 9.401 1.868 0.294 0.744 0.833 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 7 9.547 1.905 0.313 0.759 0.833 0.500 CB 1.485 7 residues pruned to eliminate duplicates Z: 7 5.910 1.941 0.005 0.744 0.667 0.500 CB 1.492 7 residues pruned to eliminate duplicates Z: 9 2.689 1.638 0.518 0.368 0.750 0.125 CB 0.587 9 residues pruned to eliminate duplicates Z: 13 5.292 1.811 0.392 0.418 0.500 0.333 O 1.321 Z: 10 12.709 1.871 0.429 0.818 0.889 0.667 CB 1.352 23 residues pruned to eliminate duplicates Z: 20 7.326 1.638 0.617 0.403 0.684 0.316 CB 1.027 18 residues pruned to eliminate duplicates Z: 9 10.753 1.880 0.382 0.862 1.000 0.500 CB 1.075 9 residues pruned to eliminate duplicates Z: 12 7.892 1.824 0.301 0.590 0.636 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 17 9.940 1.872 0.586 0.472 0.750 0.375 CB 1.148 17 residues pruned to eliminate duplicates Z: 10 11.797 2.054 0.603 0.481 0.778 0.444 CB 1.566 10 residues pruned to eliminate duplicates Z: 11 12.471 2.067 0.666 0.530 0.800 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 8 14.008 2.008 0.574 0.635 0.857 0.857 O 1.722 19 residues pruned to eliminate duplicates Z: 10 9.218 2.096 0.394 0.583 0.667 0.444 CB 1.456 10 residues pruned to eliminate duplicates Z: 11 9.657 2.057 0.464 0.570 0.700 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 6 2.513 1.796 0.605 0.140 0.400 0.200 N 1.522 6 residues pruned to eliminate duplicates Z: 13 4.468 1.754 0.408 0.149 0.667 0.250 CB 1.208 10 residues pruned to eliminate duplicates Z: 10 24.120 2.261 0.429 0.894 1.000 0.889 O 1.785 10 residues pruned to eliminate duplicates Z: 9 15.902 2.046 0.846 0.592 0.875 0.500 O 1.558 9 residues pruned to eliminate duplicates Z: 11 9.980 1.938 0.604 0.597 0.800 0.700 CB 1.156 11 residues pruned to eliminate duplicates Z: 8 19.375 2.200 0.861 0.832 1.000 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 12 14.392 2.035 0.675 0.645 0.818 0.545 N 1.358 11 residues pruned to eliminate duplicates Z: 11 18.952 2.127 0.689 0.850 0.900 0.700 CB 1.372 11 residues pruned to eliminate duplicates Z: 12 19.286 1.987 0.456 0.873 1.000 0.909 CB 1.464 12 residues pruned to eliminate duplicates Z: 11 19.645 2.001 0.809 0.774 0.900 0.500 O 1.497 12 residues pruned to eliminate duplicates Z: 7 7.456 1.578 0.319 0.836 1.000 0.500 O 1.095 Z: 6 7.105 1.731 0.432 0.791 1.000 0.800 O 0.993 6 residues pruned to eliminate duplicates Z: 10 10.645 1.676 0.273 0.793 1.000 0.667 O 1.286 7 residues pruned to eliminate duplicates Z: 9 6.047 1.631 0.318 0.664 0.875 0.625 O 0.977 9 residues pruned to eliminate duplicates Z: 6 6.763 1.713 0.228 0.711 1.000 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 5.593 1.626 0.470 0.489 0.857 0.143 O 1.043 6 residues pruned to eliminate duplicates Z: 8 11.000 1.691 0.949 0.629 1.000 0.571 N 1.118 8 residues pruned to eliminate duplicates Z: 6 5.940 2.094 0.414 0.431 0.600 0.400 CB 1.606 Z: 6 16.965 2.098 0.760 0.810 1.000 0.400 CB 1.568 12 residues pruned to eliminate duplicates Z: 8 13.319 2.069 0.956 0.606 0.714 0.429 CB 1.575 8 residues pruned to eliminate duplicates Z: 10 9.718 1.914 0.562 0.481 0.667 0.333 CB 1.656 10 residues pruned to eliminate duplicates Z: 9 5.943 1.651 0.925 0.341 0.625 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 6 12.400 1.798 0.847 0.663 1.000 0.400 N 1.436 3 residues pruned to eliminate duplicates Z: 7 8.014 1.763 0.482 0.413 1.000 0.500 N 1.371 Z: 8 8.786 1.849 0.314 0.530 1.000 0.857 N 1.327 7 residues pruned to eliminate duplicates Z: 8 7.640 1.853 0.955 0.568 0.857 0.714 CB 0.870 Z: 10 9.763 1.691 0.509 0.795 1.000 0.556 CB 0.985 9 residues pruned to eliminate duplicates Z: 7 17.259 2.041 0.935 0.811 1.000 0.833 CB 1.360 8 residues pruned to eliminate duplicates Z: 7 9.606 2.116 0.502 0.769 0.833 0.333 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 7.056 1.892 0.633 0.808 0.800 0.400 CB 0.976 6 residues pruned to eliminate duplicates Z: 15 5.695 1.725 0.546 0.281 0.643 0.214 CB 1.137 6 1.286 1.546 0.614 0.435 0.400 0.200 CB 0.617 ? Z: 8 4.722 1.466 0.358 0.285 0.857 0.429 O 1.333 Z: 9 8.978 1.569 0.416 0.515 1.000 0.750 N 1.407 5 residues pruned to eliminate duplicates Z: 8 7.421 1.593 0.378 0.438 1.000 0.714 N 1.361 8 residues pruned to eliminate duplicates Z: 6 7.463 1.718 0.121 0.801 1.000 0.800 O 1.332 6 residues pruned to eliminate duplicates Z: 10 10.586 1.813 0.479 0.628 0.889 0.667 CB 1.312 11 residues pruned to eliminate duplicates Z: 15 17.794 1.857 0.358 0.825 0.929 0.714 O 1.533 Z: 6 8.320 1.541 0.558 0.887 1.000 1.000 N 1.118 6 residues pruned to eliminate duplicates Z: 17 5.907 1.734 0.756 0.242 0.562 0.250 CB 1.161 17 residues pruned to eliminate duplicates Z: 7 7.587 1.640 0.599 0.552 0.833 0.667 N 1.347 7 residues pruned to eliminate duplicates Z: 16 7.808 1.599 0.553 0.424 0.733 0.333 CB 1.198 16 residues pruned to eliminate duplicates Z: 11 8.923 1.831 0.526 0.679 0.700 0.300 CB 1.224 11 residues pruned to eliminate duplicates Z: 11 5.842 1.626 0.687 0.512 0.600 0.500 N 1.109 11 residues pruned to eliminate duplicates Z: 11 13.902 1.944 0.685 0.723 0.800 0.500 CB 1.371 11 residues pruned to eliminate duplicates Z: 11 16.317 1.988 0.420 0.782 1.000 0.600 CB 1.427 11 residues pruned to eliminate duplicates Z: 28 10.403 1.784 0.295 0.412 0.741 0.444 CB 1.283 13 residues pruned to eliminate duplicates Z: 6 13.398 2.230 0.500 0.724 0.800 0.600 O 1.828 6 residues pruned to eliminate duplicates Z: 16 16.165 1.851 0.582 0.730 0.867 0.600 N 1.338 16 residues pruned to eliminate duplicates Z: 13 13.842 1.930 0.606 0.729 0.833 0.750 N 1.259 13 residues pruned to eliminate duplicates Z: 10 8.682 1.826 0.539 0.622 0.889 0.667 CB 1.033 10 residues pruned to eliminate duplicates Z: 14 9.708 1.907 0.426 0.485 0.923 0.538 CB 1.089 42 residues pruned to eliminate duplicates Z: 9 12.530 1.931 0.494 0.780 1.000 0.625 CB 1.199 Z: 7 11.857 1.740 0.649 0.681 1.000 0.500 CB 1.429 7 residues pruned to eliminate duplicates Z: 19 9.079 1.754 0.462 0.316 0.778 0.389 CB 1.315 9 residues pruned to eliminate duplicates Z: 9 10.451 1.742 0.274 0.745 1.000 0.375 N 1.337 9 residues pruned to eliminate duplicates Z: 9 13.652 1.777 0.643 0.844 1.000 0.750 CB 1.231 10 residues pruned to eliminate duplicates Z: 9 6.386 1.682 0.105 0.652 0.875 0.500 CB 1.206 9 residues pruned to eliminate duplicates Z: 9 4.859 1.371 0.271 0.679 0.875 0.375 CB 0.956 5 residues pruned to eliminate duplicates Z: 7 9.050 1.837 0.155 0.730 1.000 0.167 N 1.416 7 residues pruned to eliminate duplicates Z: 9 10.936 1.906 0.377 0.635 0.875 0.500 O 1.483 9 residues pruned to eliminate duplicates Z: 8 11.389 2.021 0.896 0.365 0.857 0.571 N 1.515 17 residues pruned to eliminate duplicates Z: 8 9.506 2.010 0.150 0.597 1.000 0.857 N 1.416 9 residues pruned to eliminate duplicates Z: 9 7.744 1.961 0.014 0.608 0.875 0.500 N 1.420 8 residues pruned to eliminate duplicates Z: 9 9.414 2.038 0.174 0.568 0.875 0.625 N 1.489 9 residues pruned to eliminate duplicates Z: 10 12.102 1.876 0.416 0.721 0.889 0.556 N 1.399 10 residues pruned to eliminate duplicates Z: 10 9.552 1.933 0.533 0.530 0.889 0.556 CB 1.173 10 residues pruned to eliminate duplicates 253 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 7 E: 8 F: 6 G: 12 H: 6 I: 10 J: 18 K: 13 L: 7 M: 7 N: 6 O: 7 P: 13 Q: 11 R: 11 S: 10 T: 6 U: 8 V: 11 W: 17 X: 9 Y: 9 Z: 12 Z: 8 CC for partial structure against native data = 15.09 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.421, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.600 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.641 for dens.mod. cycle 3 = 0.300, Contrast = 0.544, Connect. = 0.652 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.658 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.663 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.667 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.669 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.671 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2516 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 617 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.019 2.075 0.536 0.768 0.900 0.700 O 1.306 B: 8 11.191 1.856 0.599 0.649 0.857 0.286 O 1.447 C: 10 9.606 1.736 0.239 0.863 0.889 0.778 N 1.229 D: 6 10.599 2.009 0.570 0.662 0.800 0.800 O 1.617 E: 8 5.655 1.875 0.505 0.768 0.857 0.714 CB 0.697 F: 9 7.195 1.749 0.283 0.808 0.875 0.500 CB 0.990 G: 6 17.805 2.232 0.892 0.810 0.800 0.800 CB 1.800 6 residues pruned to eliminate duplicates H: 7 18.774 2.026 0.912 0.875 1.000 1.000 N 1.440 I: 7 13.347 2.076 0.791 0.870 1.000 1.000 CB 1.070 8 residues pruned to eliminate duplicates J: 7 12.054 2.019 0.470 0.804 1.000 0.833 N 1.272 7 residues pruned to eliminate duplicates K: 7 3.325 1.855 0.303 0.582 0.667 0.500 CB 0.779 L: 9 9.205 1.609 1.126 0.428 0.750 0.500 N 1.367 M: 7 6.042 1.828 0.315 0.800 0.833 0.500 CB 0.947 N: 13 4.970 1.820 0.097 0.302 0.750 0.500 CB 1.195 O: 6 3.449 2.068 -0.117 0.772 0.800 0.600 CB 0.831 6 residues pruned to eliminate duplicates P: 8 13.602 1.894 0.466 0.822 1.000 0.714 CB 1.400 Q: 8 5.118 1.695 0.436 0.458 0.857 0.286 CB 0.968 R: 8 4.350 1.781 0.128 0.266 0.857 0.571 CB 1.246 S: 7 3.833 1.703 0.553 0.248 0.667 0.500 N 1.187 T: 6 2.132 1.512 0.170 0.451 0.800 0.600 O 0.708 U: 7 7.505 1.722 0.731 0.740 0.667 0.667 CB 1.243 7 residues pruned to eliminate duplicates V: 8 6.985 1.891 0.681 0.711 0.857 0.571 CB 0.800 8 residues pruned to eliminate duplicates 6 1.078 1.570 0.129 0.335 0.400 0.400 CB 0.814 ? W: 15 19.063 1.812 0.535 0.872 1.000 0.786 CB 1.335 6 residues pruned to eliminate duplicates X: 8 3.822 1.637 0.289 0.368 0.714 0.429 CB 1.104 Y: 7 5.677 1.433 0.863 0.347 1.000 0.667 CB 1.025 Z: 9 7.396 1.766 0.157 0.684 0.875 0.625 O 1.235 Z: 6 7.724 2.092 0.689 0.572 0.600 0.400 CB 1.521 6 residues pruned to eliminate duplicates Z: 6 3.520 1.790 0.570 0.697 0.400 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 12 5.207 1.652 0.702 0.282 0.545 0.273 CB 1.309 10 residues pruned to eliminate duplicates Z: 6 3.506 1.649 0.181 0.297 1.000 0.400 N 1.009 Z: 10 8.933 1.817 0.436 0.559 0.889 0.556 CB 1.212 Z: 7 6.042 1.707 0.283 0.560 1.000 0.500 CB 1.063 Z: 7 9.683 1.855 0.285 0.867 1.000 0.833 CB 1.213 11 residues pruned to eliminate duplicates Z: 6 2.676 1.404 0.196 0.756 1.000 0.600 CB 0.568 Z: 8 4.159 1.743 0.364 0.678 0.857 0.714 CB 0.654 Z: 6 5.130 1.453 0.349 0.515 1.000 0.600 O 1.153 Z: 8 7.681 1.607 0.461 0.864 0.857 0.857 CB 1.057 Z: 6 4.172 1.671 -0.071 0.822 1.000 1.000 CB 0.909 Z: 7 10.039 1.706 0.821 0.838 0.833 0.833 CB 1.183 Z: 10 4.595 1.747 0.013 0.422 0.778 0.444 CB 1.206 16 residues pruned to eliminate duplicates Z: 10 7.878 1.834 0.746 0.556 0.667 0.444 CB 1.164 10 residues pruned to eliminate duplicates Z: 7 9.759 1.927 0.281 0.670 0.833 0.333 CB 1.656 9 residues pruned to eliminate duplicates Z: 9 4.659 1.729 0.209 0.635 0.625 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 6 4.181 1.490 0.094 0.818 1.000 0.800 O 0.871 Z: 12 4.946 1.573 0.445 0.205 0.727 0.455 CB 1.281 Z: 6 2.976 1.336 0.239 0.709 1.000 0.400 O 0.665 Z: 6 3.527 1.305 1.001 0.622 0.600 0.600 O 0.897 Z: 6 10.122 1.829 0.549 0.792 0.800 0.800 N 1.546 6 residues pruned to eliminate duplicates Z: 15 5.179 1.712 0.164 0.233 0.857 0.500 CB 1.106 Z: 9 10.327 1.879 0.830 0.559 0.750 0.500 CB 1.337 10 residues pruned to eliminate duplicates Z: 7 3.356 1.490 -0.053 0.312 1.000 0.500 CB 1.196 Z: 7 3.477 1.580 0.086 0.524 1.000 0.500 CB 0.808 Z: 12 6.660 1.692 0.259 0.357 0.818 0.273 CB 1.343 Z: 6 6.954 1.586 0.501 0.816 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 10 6.750 1.680 0.510 0.770 0.889 0.667 CB 0.785 Z: 7 4.535 1.471 0.327 0.850 0.833 0.833 O 0.843 Z: 6 5.854 1.783 0.656 0.413 0.800 0.800 CB 1.213 Z: 7 5.376 1.600 0.141 0.577 0.833 0.500 CB 1.340 Z: 12 2.536 1.316 0.471 0.099 0.727 0.273 CB 0.907 Z: 6 10.204 1.714 0.488 0.781 1.000 0.400 CB 1.397 Z: 9 6.801 1.814 0.842 0.350 0.625 0.500 CB 1.354 Z: 7 4.730 1.563 0.762 0.350 0.833 0.667 N 0.990 8 1.882 1.579 0.210 0.357 0.714 0.571 CB 0.608 ? Z: 6 6.850 1.510 0.765 0.621 0.800 0.800 CB 1.281 Z: 7 5.139 1.898 0.920 0.722 0.667 0.500 CB 0.707 Z: 6 3.287 1.588 -0.072 0.582 1.000 1.000 CB 0.922 Z: 10 5.620 1.660 0.497 0.826 0.889 0.667 CB 0.640 7 residues pruned to eliminate duplicates Z: 8 3.755 1.962 -0.160 0.270 0.857 0.429 CB 1.304 Z: 7 4.251 1.822 -0.132 0.695 1.000 0.833 CB 0.918 Z: 6 3.237 1.777 0.223 0.357 0.600 0.600 CB 1.295 Z: 8 4.901 1.518 0.710 0.795 0.857 0.714 CB 0.643 Z: 13 4.827 1.560 0.293 0.247 0.750 0.333 O 1.232 Z: 10 3.090 1.463 0.028 0.200 0.889 0.222 N 1.100 Z: 6 2.913 1.215 0.466 0.654 0.800 0.600 CB 0.792 Z: 9 4.732 1.549 0.396 0.355 0.875 0.625 CB 1.034 Z: 6 2.565 1.568 0.491 0.291 0.800 0.400 CB 0.775 Z: 11 13.477 1.672 0.756 0.749 0.900 0.800 N 1.291 9 1.725 1.347 0.679 0.235 0.625 0.250 O 0.587 ? Z: 7 5.284 1.686 0.554 0.783 0.833 0.667 CB 0.770 Z: 8 4.330 1.950 0.165 0.344 0.714 0.286 CB 1.195 15 residues pruned to eliminate duplicates 7 1.647 1.940 0.051 0.185 0.667 0.500 CB 0.722 ? Z: 6 2.417 1.565 0.040 0.378 0.800 0.400 O 0.945 6 residues pruned to eliminate duplicates Z: 10 8.113 1.885 0.276 0.349 0.889 0.444 CB 1.491 8 residues pruned to eliminate duplicates Z: 6 2.805 1.302 0.237 0.600 0.800 0.600 CB 0.885 Z: 7 10.264 1.739 0.558 0.870 1.000 0.667 CB 1.129 8 residues pruned to eliminate duplicates Z: 8 8.054 1.887 0.551 0.460 0.857 0.429 CB 1.264 Z: 13 4.703 1.533 0.640 0.271 0.750 0.333 CB 0.933 Z: 11 2.884 1.642 -0.239 0.405 0.800 0.700 CB 1.008 Z: 7 4.222 1.437 0.727 0.315 0.833 0.500 O 1.022 Z: 8 5.392 1.764 0.259 0.385 0.714 0.286 CB 1.451 Z: 7 5.570 1.472 0.946 0.746 1.000 0.667 CB 0.638 Z: 7 3.630 1.514 0.216 0.337 0.833 0.667 CB 1.154 Z: 8 3.045 1.359 0.097 0.447 0.857 0.571 CB 0.951 Z: 6 2.945 1.334 0.491 0.278 0.800 0.600 CB 1.063 Z: 6 3.766 1.531 0.076 0.792 1.000 0.800 CB 0.792 Z: 7 12.169 1.749 0.524 0.846 1.000 0.833 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 4.656 1.661 0.618 0.426 0.571 0.143 CB 1.238 6 1.805 1.268 0.739 0.275 0.800 0.400 CB 0.590 ? Z: 6 5.665 1.365 1.220 0.519 0.800 0.400 CB 1.025 Z: 6 6.059 1.623 0.479 0.743 1.000 0.800 CB 0.908 Z: 13 6.684 1.685 0.196 0.339 0.833 0.583 CB 1.370 11 residues pruned to eliminate duplicates Z: 22 10.786 1.910 0.240 0.432 0.905 0.476 CB 1.178 25 residues pruned to eliminate duplicates 8 1.888 1.481 0.047 0.335 0.714 0.571 CB 0.772 ? Z: 7 2.925 1.311 0.957 0.404 0.667 0.500 O 0.772 Z: 6 4.031 1.644 0.381 0.314 0.800 0.600 CB 1.219 Z: 6 3.806 1.505 0.403 0.300 0.800 0.600 CB 1.260 Z: 7 2.688 1.718 -0.082 0.498 1.000 0.667 CB 0.697 Z: 9 3.343 1.825 0.355 0.367 0.625 0.375 CB 0.882 Z: 7 3.723 1.528 0.455 0.560 0.833 0.833 CB 0.774 Z: 6 2.581 1.655 -0.034 0.291 0.800 0.400 O 1.142 Z: 6 2.917 1.585 0.283 0.298 0.600 0.400 N 1.339 Z: 8 7.216 2.125 0.463 0.746 1.000 1.000 CB 0.704 Z: 7 4.318 1.169 0.614 0.634 1.000 0.333 N 0.824 Z: 6 2.790 1.462 0.411 0.407 0.800 0.400 CB 0.833 6 1.483 1.143 0.221 0.438 0.600 0.400 N 0.845 ? Z: 6 3.186 1.379 0.754 0.284 0.800 0.400 CB 0.939 Z: 6 5.481 1.341 1.275 0.294 1.000 0.600 CB 1.011 Z: 6 3.487 1.412 0.959 0.385 0.600 0.600 N 1.062 Z: 6 2.184 1.126 0.033 0.650 0.800 0.800 CB 0.913 Z: 14 5.083 1.530 0.677 0.151 0.769 0.385 CB 1.097 Z: 6 9.399 1.893 0.767 0.352 1.000 0.600 N 1.474 6 1.927 1.242 0.117 0.517 0.800 0.600 O 0.764 ? 6 1.846 1.196 0.649 0.305 0.600 0.400 O 0.867 ? Z: 7 2.231 1.632 0.038 0.344 0.667 0.333 CB 0.956 Z: 6 3.618 1.471 0.141 0.298 1.000 0.400 CB 1.209 Z: 6 7.934 1.535 0.679 0.693 1.000 0.600 CB 1.154 Z: 8 3.221 1.398 0.666 0.280 0.571 0.143 O 1.174 Z: 8 3.486 1.499 0.252 0.436 0.714 0.714 CB 1.049 Z: 8 4.770 1.589 0.834 0.337 0.571 0.429 O 1.294 13 residues pruned to eliminate duplicates Z: 6 2.070 1.425 0.262 0.297 0.800 0.400 CB 0.807 Z: 9 5.151 1.632 0.403 0.326 0.750 0.250 CB 1.283 Z: 8 2.267 1.262 0.718 0.709 0.857 0.714 CB 0.381 Z: 16 4.937 1.707 0.136 0.411 0.600 0.333 CB 1.203 16 residues pruned to eliminate duplicates Z: 11 2.269 1.603 0.142 0.167 0.700 0.400 CB 0.839 Z: 11 10.988 1.843 0.451 0.511 0.900 0.600 CB 1.428 18 residues pruned to eliminate duplicates Z: 7 4.494 1.536 0.383 0.394 0.833 0.667 CB 1.159 Z: 7 2.857 1.327 0.130 0.292 0.833 0.500 O 1.179 Z: 8 6.418 1.696 0.282 0.589 0.714 0.714 CB 1.435 Z: 11 4.940 1.482 0.560 0.337 0.700 0.300 CB 1.152 9 1.331 1.643 0.256 0.184 0.375 0.250 CB 0.889 ? Z: 8 5.383 1.446 0.533 0.407 0.857 0.571 CB 1.181 5 residues pruned to eliminate duplicates Z: 7 3.670 1.416 0.514 0.473 0.667 0.500 CB 1.077 7 1.881 1.193 0.654 0.246 0.833 0.500 CB 0.626 ? Z: 6 4.634 1.553 0.173 0.518 1.000 0.600 N 1.117 Z: 10 4.496 1.721 -0.027 0.435 0.778 0.111 CB 1.230 18 residues pruned to eliminate duplicates 7 1.959 1.316 0.175 0.360 0.667 0.500 CB 0.902 ? Z: 8 3.194 1.736 0.171 0.288 0.714 0.429 CB 1.055 8 residues pruned to eliminate duplicates Z: 7 5.813 1.530 0.580 0.662 0.833 0.667 N 1.014 Z: 7 3.195 1.601 0.493 0.406 0.500 0.500 O 1.204 Z: 6 2.217 1.155 0.513 0.324 0.800 0.200 N 0.861 Z: 8 3.632 1.409 0.274 0.333 0.857 0.571 N 1.071 7 1.389 1.455 -0.005 0.083 0.667 0.333 CB 1.007 ? Z: 10 5.184 1.646 0.745 0.209 0.667 0.333 CB 1.273 6 0.606 1.651 -0.390 0.117 0.800 0.600 CB 0.545 ? Z: 7 3.662 1.606 0.597 0.152 0.833 0.500 CB 1.073 Z: 13 5.678 1.595 0.241 0.412 0.833 0.417 CB 1.090 Z: 11 5.113 1.448 0.807 0.383 0.800 0.500 CB 0.875 Using tripeptides from previous cycle as seeds Z: 6 4.803 1.754 0.654 0.401 0.800 0.600 N 1.027 Z: 8 20.867 1.954 0.875 0.885 1.000 0.857 N 1.554 24 residues pruned to eliminate duplicates Z: 8 22.139 1.947 1.130 0.843 1.000 0.857 N 1.502 8 residues pruned to eliminate duplicates Z: 8 11.237 1.497 1.131 0.882 1.000 0.857 N 0.963 8 residues pruned to eliminate duplicates Z: 9 7.449 1.872 0.773 0.543 0.625 0.500 N 1.218 9 residues pruned to eliminate duplicates Z: 7 9.837 2.036 0.553 0.534 0.833 0.333 N 1.474 7 residues pruned to eliminate duplicates Z: 7 13.366 1.906 0.739 0.857 1.000 1.000 N 1.214 7 residues pruned to eliminate duplicates Z: 11 6.092 1.549 0.390 0.394 0.800 0.400 CB 1.251 Z: 7 6.332 1.877 0.513 0.652 0.667 0.500 N 1.185 Z: 9 10.135 1.735 0.513 0.729 1.000 0.750 N 1.111 20 residues pruned to eliminate duplicates Z: 9 10.554 1.855 0.588 0.773 0.875 0.500 N 1.137 9 residues pruned to eliminate duplicates Z: 10 9.725 1.823 0.715 0.514 0.889 0.333 N 1.150 10 residues pruned to eliminate duplicates Z: 19 11.315 1.792 0.495 0.403 0.889 0.444 CB 1.240 19 residues pruned to eliminate duplicates 7 1.574 1.499 0.249 0.227 0.500 0.167 N 0.944 ? 6 1.896 1.473 0.464 0.273 0.600 0.600 CB 0.848 ? Z: 6 5.204 1.357 0.962 0.434 0.800 0.600 O 1.170 Z: 6 3.056 1.573 0.022 0.323 0.800 0.200 CB 1.291 Z: 7 3.881 1.467 0.330 0.371 0.833 0.667 O 1.118 Z: 8 4.389 1.443 0.392 0.407 0.857 0.714 O 1.062 8 residues pruned to eliminate duplicates Z: 8 3.702 1.646 0.269 0.185 0.857 0.286 N 1.141 8 residues pruned to eliminate duplicates Z: 16 6.055 1.618 0.237 0.263 0.867 0.400 N 1.180 12 residues pruned to eliminate duplicates Z: 6 2.931 1.314 0.421 0.277 0.800 0.400 O 1.129 6 residues pruned to eliminate duplicates Z: 7 4.616 1.779 0.096 0.359 0.833 0.333 CB 1.350 7 residues pruned to eliminate duplicates 6 1.599 1.797 -0.350 0.203 0.600 0.200 N 1.451 ? Z: 7 3.119 1.379 0.169 0.521 0.833 0.333 CB 0.929 Z: 10 11.220 1.884 0.270 0.784 1.000 0.556 CB 1.217 7 residues pruned to eliminate duplicates Z: 9 5.768 1.654 0.242 0.608 0.875 0.375 N 1.024 9 residues pruned to eliminate duplicates Z: 6 2.694 1.368 1.331 0.367 0.400 0.000 N 1.089 7 residues pruned to eliminate duplicates Z: 9 7.505 1.937 0.547 0.630 0.625 0.375 N 1.254 8 residues pruned to eliminate duplicates Z: 10 6.397 1.620 0.344 0.698 0.889 0.556 CB 0.920 10 residues pruned to eliminate duplicates Z: 8 8.689 1.987 0.277 0.703 0.857 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 10 6.489 1.827 0.520 0.624 0.778 0.667 CB 0.891 10 residues pruned to eliminate duplicates Z: 14 8.792 1.895 0.305 0.649 0.769 0.385 CB 1.116 8 residues pruned to eliminate duplicates Z: 10 8.496 1.809 0.539 0.776 0.889 0.556 CB 0.897 10 residues pruned to eliminate duplicates Z: 15 9.970 1.825 0.458 0.594 0.786 0.357 CB 1.165 14 residues pruned to eliminate duplicates Z: 7 3.341 1.833 -0.273 0.652 0.833 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 8 4.839 1.799 -0.203 0.673 0.857 0.571 CB 1.270 14 residues pruned to eliminate duplicates Z: 19 8.303 1.828 0.239 0.565 0.722 0.500 CB 1.123 19 residues pruned to eliminate duplicates Z: 6 6.887 2.041 -0.034 0.742 1.000 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 2.772 1.625 0.207 0.122 0.800 0.600 N 1.270 6 residues pruned to eliminate duplicates Z: 15 4.705 1.728 0.093 0.216 0.714 0.286 N 1.302 15 residues pruned to eliminate duplicates Z: 8 4.584 1.870 -0.023 0.378 0.857 0.286 CB 1.261 8 residues pruned to eliminate duplicates Z: 13 4.913 1.837 -0.008 0.376 0.667 0.333 CB 1.332 13 residues pruned to eliminate duplicates Z: 13 3.984 1.790 0.149 0.167 0.583 0.250 N 1.437 13 residues pruned to eliminate duplicates Z: 10 4.859 1.768 -0.092 0.377 0.778 0.333 CB 1.478 10 residues pruned to eliminate duplicates Z: 12 4.066 1.797 -0.053 0.313 0.727 0.273 CB 1.218 12 residues pruned to eliminate duplicates Z: 8 5.832 1.781 0.220 0.473 0.714 0.429 CB 1.460 Z: 7 9.540 1.888 0.271 0.807 0.833 0.833 CB 1.491 8 residues pruned to eliminate duplicates Z: 7 11.458 1.896 0.499 0.706 1.000 0.500 CB 1.365 13 residues pruned to eliminate duplicates Z: 8 9.090 1.774 0.367 0.700 1.000 0.571 CB 1.180 7 residues pruned to eliminate duplicates Z: 8 8.230 1.604 0.383 0.813 1.000 0.857 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 7.676 1.784 0.210 0.805 1.000 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 9 6.222 1.589 0.329 0.505 0.875 0.625 N 1.185 7 residues pruned to eliminate duplicates Z: 6 8.538 1.811 0.530 0.827 1.000 0.800 CB 1.039 Z: 6 7.693 1.834 0.430 0.819 1.000 0.800 CB 0.994 6 residues pruned to eliminate duplicates Z: 7 3.354 1.702 0.897 0.293 0.500 0.167 CB 1.069 Z: 7 14.788 1.844 0.623 0.828 1.000 0.333 CB 1.519 Z: 7 8.971 1.913 0.312 0.661 0.833 0.333 CB 1.508 7 residues pruned to eliminate duplicates Z: 11 5.030 1.536 0.299 0.413 0.800 0.400 CB 1.092 11 residues pruned to eliminate duplicates Z: 9 6.435 1.696 0.387 0.661 0.750 0.500 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 11.825 2.070 0.909 0.790 0.800 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 7 15.716 1.898 0.641 0.886 1.000 1.000 CB 1.487 9 residues pruned to eliminate duplicates Z: 7 11.939 1.912 0.436 0.836 0.833 0.667 N 1.594 7 residues pruned to eliminate duplicates Z: 9 13.261 2.021 0.546 0.581 0.875 0.625 CB 1.587 7 residues pruned to eliminate duplicates Z: 8 10.775 1.871 0.708 0.674 0.714 0.714 CB 1.519 8 residues pruned to eliminate duplicates Z: 9 9.019 2.002 0.550 0.540 0.625 0.500 CB 1.580 9 residues pruned to eliminate duplicates Z: 16 7.872 1.719 0.292 0.545 0.733 0.467 CB 1.194 16 residues pruned to eliminate duplicates Z: 6 3.203 1.848 0.464 0.155 0.600 0.200 CB 1.347 Z: 10 14.301 1.997 0.467 0.831 1.000 0.889 O 1.223 19 residues pruned to eliminate duplicates Z: 10 17.098 2.159 0.551 0.792 0.889 0.556 CB 1.482 9 residues pruned to eliminate duplicates Z: 10 18.236 2.185 0.560 0.768 0.889 0.667 CB 1.582 11 residues pruned to eliminate duplicates Z: 10 14.039 2.090 0.471 0.694 0.778 0.556 O 1.638 10 residues pruned to eliminate duplicates Z: 9 12.198 2.193 0.594 0.569 0.750 0.375 CB 1.538 9 residues pruned to eliminate duplicates Z: 10 19.084 2.133 0.602 0.677 1.000 0.333 N 1.582 11 residues pruned to eliminate duplicates Z: 12 11.062 1.853 0.475 0.649 0.818 0.273 CB 1.298 12 residues pruned to eliminate duplicates Z: 9 9.668 1.997 0.448 0.718 0.875 0.500 CB 1.108 8 residues pruned to eliminate duplicates Z: 12 15.554 1.976 0.292 0.767 1.000 0.818 CB 1.450 12 residues pruned to eliminate duplicates Z: 8 6.375 1.584 0.130 0.610 1.000 0.714 CB 1.212 Z: 7 8.390 1.701 0.644 0.606 1.000 0.833 CB 1.108 5 residues pruned to eliminate duplicates Z: 10 9.051 1.641 0.219 0.719 1.000 0.667 O 1.237 8 residues pruned to eliminate duplicates Z: 8 5.529 1.678 0.044 0.736 1.000 0.429 O 0.965 8 residues pruned to eliminate duplicates Z: 8 7.070 1.602 0.422 0.746 1.000 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 9 7.148 1.659 0.438 0.797 0.875 0.250 O 0.934 9 residues pruned to eliminate duplicates Z: 10 5.093 1.729 0.171 0.435 0.667 0.333 N 1.345 8 residues pruned to eliminate duplicates Z: 9 4.282 1.528 0.322 0.726 0.750 0.125 O 0.815 9 residues pruned to eliminate duplicates Z: 6 12.532 2.306 0.566 0.570 0.800 0.400 N 1.812 6 residues pruned to eliminate duplicates Z: 6 11.721 2.264 0.451 0.517 0.800 0.200 CB 1.961 6 residues pruned to eliminate duplicates Z: 7 8.432 2.109 0.410 0.491 0.833 0.167 CB 1.401 16 residues pruned to eliminate duplicates Z: 6 16.529 2.196 0.407 0.777 1.000 0.600 O 1.873 6 residues pruned to eliminate duplicates Z: 9 14.660 1.897 0.741 0.835 1.000 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 6 4.695 1.785 0.763 0.227 0.800 0.400 N 1.147 5 residues pruned to eliminate duplicates Z: 8 6.766 1.965 0.902 0.351 0.571 0.286 N 1.408 8 residues pruned to eliminate duplicates Z: 8 2.401 1.705 0.024 0.171 1.000 0.571 CB 0.774 7 residues pruned to eliminate duplicates Z: 7 4.915 1.688 0.305 0.397 0.833 0.833 CB 1.218 7 residues pruned to eliminate duplicates Z: 11 4.623 1.774 0.514 0.266 0.600 0.400 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 3.644 1.703 0.723 0.242 0.667 0.500 CB 1.025 Z: 6 3.196 1.840 0.186 0.545 0.600 0.200 CB 1.044 Z: 6 13.740 1.995 0.734 0.868 1.000 0.600 CB 1.299 3 residues pruned to eliminate duplicates Z: 8 10.011 1.906 0.557 0.865 1.000 0.714 CB 0.934 8 residues pruned to eliminate duplicates Z: 7 7.564 1.902 0.660 0.576 0.833 0.833 CB 1.091 7 residues pruned to eliminate duplicates Z: 6 8.029 1.802 0.901 0.670 0.800 0.600 CB 1.120 6 residues pruned to eliminate duplicates Z: 11 11.482 1.788 0.475 0.458 0.900 0.300 CB 1.596 9 residues pruned to eliminate duplicates Z: 6 3.812 1.613 0.304 0.530 0.600 0.400 O 1.312 6 residues pruned to eliminate duplicates Z: 11 7.823 1.779 0.418 0.363 0.800 0.400 O 1.420 19 residues pruned to eliminate duplicates Z: 8 7.232 1.692 0.526 0.373 0.857 0.429 O 1.415 8 residues pruned to eliminate duplicates Z: 12 9.111 1.813 0.503 0.442 0.818 0.545 CB 1.307 11 residues pruned to eliminate duplicates Z: 7 6.889 1.771 0.486 0.410 0.833 0.667 N 1.409 8 residues pruned to eliminate duplicates Z: 7 9.212 1.679 0.299 0.810 1.000 1.000 N 1.316 5 residues pruned to eliminate duplicates Z: 7 7.654 1.564 0.474 0.752 1.000 0.833 O 1.083 7 residues pruned to eliminate duplicates Z: 13 9.467 1.754 0.239 0.604 0.750 0.417 O 1.520 13 residues pruned to eliminate duplicates Z: 17 20.487 1.851 0.679 0.797 0.938 0.812 CB 1.356 17 residues pruned to eliminate duplicates Z: 15 20.599 1.889 0.758 0.798 0.929 0.786 O 1.375 15 residues pruned to eliminate duplicates Z: 7 8.271 1.853 0.531 0.663 0.833 0.500 N 1.228 7 residues pruned to eliminate duplicates Z: 16 8.575 1.842 0.539 0.348 0.733 0.400 CB 1.255 16 residues pruned to eliminate duplicates Z: 7 8.619 1.899 0.454 0.686 0.833 0.333 N 1.290 7 residues pruned to eliminate duplicates Z: 13 11.031 1.897 0.634 0.619 0.750 0.500 CB 1.224 13 residues pruned to eliminate duplicates Z: 12 11.108 2.006 0.233 0.624 0.818 0.273 O 1.473 12 residues pruned to eliminate duplicates Z: 16 13.344 1.807 0.477 0.550 0.867 0.400 N 1.418 16 residues pruned to eliminate duplicates Z: 8 7.347 2.081 0.511 0.384 0.571 0.571 N 1.748 8 residues pruned to eliminate duplicates Z: 15 17.654 1.887 0.774 0.615 0.786 0.429 O 1.608 14 residues pruned to eliminate duplicates Z: 7 12.367 1.921 0.922 0.579 1.000 0.500 O 1.267 7 residues pruned to eliminate duplicates Z: 7 7.450 1.980 0.583 0.367 0.667 0.333 CB 1.679 6 residues pruned to eliminate duplicates Z: 6 19.900 2.193 1.164 0.707 1.000 0.800 CB 1.554 6 residues pruned to eliminate duplicates Z: 9 10.913 2.040 0.694 0.659 0.750 0.625 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 3.748 1.519 0.284 0.304 0.833 0.167 CB 1.170 7 residues pruned to eliminate duplicates Z: 10 7.489 1.935 0.300 0.386 0.778 0.444 CB 1.440 13 residues pruned to eliminate duplicates 6 1.332 1.168 0.361 0.247 0.600 0.600 CB 0.837 ? Z: 6 3.247 1.473 0.226 0.492 1.000 0.400 N 0.811 6 residues pruned to eliminate duplicates Z: 7 2.876 1.875 0.499 0.290 0.500 0.500 CB 1.058 7 residues pruned to eliminate duplicates Z: 9 6.078 2.020 0.125 0.390 0.750 0.375 CB 1.417 9 residues pruned to eliminate duplicates Z: 9 7.713 2.048 0.032 0.525 0.875 0.750 N 1.438 9 residues pruned to eliminate duplicates Z: 8 6.437 2.028 0.138 0.540 0.714 0.714 CB 1.420 8 residues pruned to eliminate duplicates Z: 9 3.936 1.916 0.439 0.359 0.625 0.250 CB 0.940 9 residues pruned to eliminate duplicates Z: 10 5.763 1.688 0.245 0.363 0.778 0.333 CB 1.362 10 residues pruned to eliminate duplicates Z: 9 4.829 1.752 0.045 0.358 0.875 0.250 CB 1.241 9 residues pruned to eliminate duplicates Z: 20 13.434 1.945 0.159 0.562 0.895 0.526 CB 1.439 22 residues pruned to eliminate duplicates Z: 8 7.139 1.562 0.279 0.494 1.000 0.714 O 1.359 8 residues pruned to eliminate duplicates Z: 7 7.467 2.046 0.010 0.467 1.000 0.833 CB 1.527 8 residues pruned to eliminate duplicates Z: 6 4.741 1.452 0.585 0.428 0.800 0.400 N 1.242 245 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 13 D: 13 E: 11 F: 8 G: 6 H: 11 I: 7 J: 7 K: 6 L: 7 M: 9 N: 10 O: 14 P: 9 Q: 7 R: 9 S: 14 T: 17 U: 19 V: 10 W: 19 X: 6 CC for partial structure against native data = 14.78 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.438, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2496 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 639 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.241 1.853 0.288 0.445 0.800 0.600 CB 1.299 B: 6 9.417 1.935 0.983 0.845 0.800 0.800 N 1.020 C: 9 3.557 1.535 -0.005 0.542 0.875 0.625 CB 0.902 D: 10 10.133 1.608 0.538 0.695 0.889 0.556 CB 1.286 E: 7 12.081 1.839 0.612 0.858 1.000 1.000 CB 1.225 10 residues pruned to eliminate duplicates F: 7 3.266 1.735 0.733 0.722 0.833 0.833 CB 0.435 G: 12 6.281 1.777 0.588 0.312 0.818 0.545 CB 1.009 H: 6 2.808 1.472 0.635 0.528 0.800 0.600 CB 0.635 I: 6 3.830 1.246 0.507 0.606 0.800 0.600 C 1.031 J: 6 3.330 1.747 0.158 0.489 0.800 0.800 CB 0.931 K: 9 12.167 2.006 0.473 0.700 0.875 0.500 O 1.386 L: 6 7.974 1.837 0.609 0.433 0.800 0.600 N 1.617 5 residues pruned to eliminate duplicates M: 16 14.170 1.702 0.533 0.772 1.000 0.667 CB 1.102 N: 7 2.684 1.453 0.691 0.438 0.667 0.500 N 0.713 O: 6 13.132 1.751 1.322 0.845 1.000 1.000 N 1.074 P: 8 11.594 1.805 0.370 0.813 1.000 0.714 CB 1.350 8 residues pruned to eliminate duplicates 6 1.864 1.617 0.464 0.284 0.400 0.400 O 1.123 ? Q: 9 6.376 1.788 0.544 0.657 0.875 0.625 CB 0.806 R: 7 7.080 1.617 0.229 0.811 1.000 0.667 CB 1.110 S: 7 8.558 1.863 1.043 0.700 1.000 0.833 CB 0.765 T: 6 5.308 1.851 0.167 0.713 1.000 0.600 CB 0.907 U: 7 7.592 1.846 0.536 0.649 0.833 0.667 N 1.142 6 1.984 1.571 0.247 0.466 1.000 0.600 CB 0.469 ? V: 6 7.843 1.724 0.499 0.665 1.000 0.800 O 1.165 W: 6 6.819 1.989 0.848 0.814 0.800 0.800 CB 0.789 X: 8 5.381 1.694 0.443 0.440 0.857 0.714 CB 1.033 Y: 8 7.239 1.735 0.413 0.641 1.000 0.429 CB 0.978 5 residues pruned to eliminate duplicates Z: 7 3.291 1.842 0.097 0.766 0.833 0.667 CB 0.630 13 residues pruned to eliminate duplicates Z: 7 11.325 1.771 0.445 0.758 1.000 0.500 CB 1.436 Z: 6 2.224 1.538 0.048 0.343 1.000 0.800 CB 0.731 Z: 11 3.623 1.738 0.463 0.254 0.600 0.400 N 0.996 Z: 8 3.780 1.555 0.293 0.270 1.000 0.571 N 0.924 Z: 7 2.353 1.446 0.018 0.250 0.833 0.500 CB 1.045 Z: 7 10.903 1.736 0.475 0.853 1.000 0.833 CB 1.284 Z: 7 4.170 1.682 0.249 0.464 0.667 0.333 N 1.261 6 1.642 1.461 0.569 0.821 1.000 1.000 CB 0.243 ? Z: 6 5.972 1.845 0.622 0.419 0.800 0.600 CB 1.215 Z: 7 5.176 1.658 0.090 0.626 1.000 0.333 CB 1.039 Z: 6 3.093 1.747 0.861 0.273 0.600 0.400 CB 0.917 Z: 6 6.015 1.308 0.573 0.730 1.000 0.800 N 1.063 Z: 10 3.761 1.464 0.351 0.267 0.778 0.444 O 1.062 Z: 8 3.950 1.230 0.497 0.731 0.857 0.714 CB 0.769 Z: 9 2.454 1.588 -0.092 0.235 0.750 0.375 CB 1.092 Z: 6 4.959 1.595 0.111 0.783 1.000 0.800 N 0.974 Z: 6 4.789 1.677 0.501 0.435 0.800 0.800 CB 1.137 Z: 6 2.248 1.776 0.231 0.322 0.600 0.400 CB 0.932 Z: 7 7.321 2.008 0.220 0.475 0.833 0.667 CB 1.502 Z: 7 9.278 1.870 0.359 0.833 1.000 0.833 CB 1.119 6 residues pruned to eliminate duplicates Z: 8 5.677 1.789 0.212 0.682 0.857 0.714 CB 0.977 8 residues pruned to eliminate duplicates 6 1.803 1.708 0.376 0.681 0.600 0.600 CB 0.484 ? Z: 9 3.982 1.797 0.157 0.442 0.625 0.500 CB 1.150 9 residues pruned to eliminate duplicates Z: 6 3.261 1.709 0.300 0.835 1.000 1.000 CB 0.492 Z: 7 6.977 1.831 0.298 0.437 0.833 0.667 N 1.536 Z: 8 2.434 1.480 0.248 0.350 0.571 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 10 9.370 1.932 0.129 0.712 1.000 0.778 CB 1.181 Z: 7 5.729 1.701 0.705 0.451 0.833 0.667 CB 1.018 Z: 6 2.568 1.523 0.472 0.299 0.800 0.800 CB 0.801 Z: 7 8.146 1.593 0.512 0.595 1.000 0.500 N 1.262 7 residues pruned to eliminate duplicates Z: 10 2.845 1.430 0.532 0.192 0.556 0.333 N 1.126 Z: 6 3.004 1.526 -0.035 0.444 0.800 0.600 C 1.207 Z: 8 8.100 1.593 0.315 0.721 1.000 0.857 CB 1.197 Z: 7 5.384 1.708 0.370 0.732 1.000 0.667 CB 0.763 Z: 6 9.128 1.761 0.718 0.792 0.800 0.800 O 1.305 Z: 10 4.389 1.640 0.198 0.310 0.778 0.444 N 1.181 7 residues pruned to eliminate duplicates Z: 23 8.089 1.669 0.480 0.372 0.727 0.364 CB 1.101 Z: 6 2.755 1.850 0.412 0.457 0.600 0.400 N 0.822 6 residues pruned to eliminate duplicates Z: 6 8.886 1.826 0.142 0.790 1.000 0.800 N 1.478 Z: 11 2.958 1.293 0.689 0.234 0.800 0.500 CB 0.730 Z: 6 12.272 1.904 0.661 0.848 1.000 0.800 O 1.287 6 residues pruned to eliminate duplicates Z: 8 3.061 1.823 0.029 0.265 0.857 0.571 CB 0.941 Z: 7 4.535 1.690 0.132 0.610 0.833 0.500 CB 1.046 Z: 9 2.961 1.486 0.027 0.289 0.750 0.375 N 1.159 Z: 7 2.393 1.549 0.041 0.265 0.667 0.667 CB 1.188 Z: 7 4.978 1.436 0.860 0.498 0.833 0.500 CB 0.915 6 1.675 1.563 0.085 0.291 0.600 0.400 CB 0.931 ? Z: 7 7.855 1.685 0.611 0.510 0.833 0.333 CB 1.403 Z: 8 9.926 1.981 0.508 0.840 1.000 0.714 CB 0.937 Z: 6 2.422 1.784 0.150 0.117 0.800 0.200 O 1.070 6 1.771 1.321 0.572 0.285 0.600 0.400 CB 0.810 ? Z: 8 3.626 1.370 0.284 0.459 1.000 0.714 CB 0.813 Z: 6 6.497 1.750 0.525 0.768 0.800 0.600 N 1.073 Z: 13 3.819 1.442 0.401 0.356 0.667 0.333 CB 0.957 Z: 8 4.196 1.689 0.093 0.436 0.857 0.714 CB 1.071 Z: 6 3.634 1.506 0.820 0.261 0.800 0.600 CB 0.974 Z: 11 4.729 1.686 -0.051 0.467 0.800 0.400 N 1.208 Z: 8 5.427 1.501 0.734 0.343 1.000 0.429 N 0.935 Z: 6 2.498 1.843 -0.080 0.341 0.800 0.600 CB 0.979 Z: 7 2.253 1.122 0.270 0.310 1.000 0.333 O 0.797 Z: 15 5.641 1.606 0.430 0.270 0.786 0.357 CB 1.084 Z: 10 7.754 1.671 0.668 0.430 0.889 0.333 CB 1.122 Z: 7 5.354 1.923 0.009 0.854 1.000 0.833 CB 0.832 Z: 6 3.400 1.346 0.488 0.386 0.800 0.400 CB 1.071 Z: 6 3.058 1.271 0.310 0.330 1.000 0.600 C 0.989 Z: 6 7.311 1.835 0.575 0.668 0.800 0.600 CB 1.211 6 residues pruned to eliminate duplicates Z: 10 4.015 1.401 0.908 0.339 0.667 0.444 N 0.895 6 residues pruned to eliminate duplicates Z: 7 6.961 1.610 0.316 0.791 0.833 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 6 10.719 1.815 1.296 0.490 0.800 0.800 CB 1.452 Z: 7 5.547 1.740 0.481 0.332 0.833 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 9 4.731 1.544 0.957 0.310 0.625 0.625 N 1.094 Z: 9 2.302 1.572 0.469 0.169 0.500 0.250 CB 1.054 Z: 7 7.269 1.783 0.373 0.771 0.833 0.667 CB 1.144 6 residues pruned to eliminate duplicates Z: 6 3.142 1.291 0.629 0.428 0.600 0.400 N 1.200 Z: 6 3.465 1.627 -0.054 0.432 1.000 0.800 N 1.080 Z: 8 4.163 1.535 0.432 0.213 0.857 0.286 CB 1.171 Z: 10 4.517 1.580 0.204 0.266 0.778 0.444 N 1.329 17 residues pruned to eliminate duplicates Z: 14 5.575 1.713 0.224 0.283 0.769 0.231 CB 1.225 9 residues pruned to eliminate duplicates Z: 6 3.588 1.292 0.699 0.396 0.800 0.600 N 1.020 Z: 6 2.500 1.287 0.354 0.299 0.800 0.600 O 1.003 Z: 6 3.966 1.901 0.243 0.582 0.800 0.600 CB 0.866 Z: 14 4.474 1.470 0.386 0.455 0.769 0.308 CB 0.829 Z: 13 3.066 1.414 0.135 0.253 0.750 0.250 CB 0.976 Z: 11 4.125 1.530 0.489 0.154 0.800 0.300 N 1.095 Z: 6 5.643 1.412 0.340 0.725 1.000 0.600 N 1.088 Z: 6 3.681 1.282 0.951 0.677 0.600 0.600 CA 0.932 Z: 7 4.777 1.300 0.264 0.668 1.000 0.500 N 1.016 Z: 9 10.381 1.566 0.789 0.460 1.000 0.500 N 1.365 Z: 6 7.549 1.708 0.528 0.646 1.000 0.800 N 1.128 Z: 8 2.343 1.322 0.023 0.539 0.857 0.286 CB 0.735 Z: 7 5.578 1.293 1.282 0.619 0.833 0.833 N 0.828 7 1.282 1.374 0.004 0.402 0.667 0.667 CB 0.631 ? Z: 8 3.462 1.591 0.383 0.303 0.714 0.286 CA 1.037 Z: 8 3.390 1.255 0.605 0.326 1.000 0.429 N 0.770 Z: 6 2.015 1.057 0.190 0.733 0.800 0.600 CB 0.727 Z: 8 3.053 1.562 0.342 0.196 0.714 0.429 CB 1.107 Z: 11 8.883 1.730 0.441 0.381 1.000 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 2.479 1.772 0.283 0.161 0.800 0.200 N 0.922 6 residues pruned to eliminate duplicates Z: 9 4.232 1.469 0.193 0.313 0.875 0.250 CB 1.202 Z: 11 3.251 1.463 0.261 0.353 0.800 0.500 CB 0.817 Z: 7 3.618 1.314 0.391 0.413 0.833 0.333 CB 1.061 Z: 7 3.145 1.787 -0.014 0.477 0.667 0.167 CB 1.118 Z: 7 3.957 1.501 0.243 0.393 0.833 0.833 N 1.164 Z: 12 4.008 1.459 0.645 0.233 0.636 0.455 N 1.079 Z: 7 2.362 1.263 0.315 0.284 0.667 0.500 N 1.110 Z: 9 4.499 1.350 0.277 0.311 1.000 0.250 O 1.138 Z: 6 6.357 1.294 1.032 0.691 1.000 0.600 N 0.907 Z: 6 2.876 1.530 0.451 0.299 0.600 0.400 CB 1.208 Z: 8 4.502 1.175 0.467 0.733 1.000 0.714 CB 0.801 8 residues pruned to eliminate duplicates Z: 7 4.025 1.390 0.821 0.508 0.667 0.667 N 0.967 Z: 14 3.572 1.643 0.148 0.357 0.692 0.462 CB 0.885 14 residues pruned to eliminate duplicates Z: 13 3.471 1.394 0.562 0.287 0.583 0.417 CB 1.002 Z: 6 3.109 1.381 0.256 0.744 0.800 0.800 CB 0.805 Z: 6 2.572 1.514 0.291 0.411 0.600 0.600 CB 1.077 Z: 9 2.625 1.485 0.106 0.240 0.750 0.500 O 1.017 Z: 7 3.250 1.173 0.852 0.475 1.000 0.333 N 0.626 Z: 8 3.167 1.243 0.474 0.708 0.714 0.429 CB 0.757 Z: 6 5.176 1.908 -0.069 0.847 1.000 0.800 CB 0.967 7 residues pruned to eliminate duplicates Z: 7 4.017 1.636 0.229 0.676 0.833 0.667 CB 0.832 4 residues pruned to eliminate duplicates Z: 12 6.328 1.682 0.427 0.334 0.909 0.727 N 1.048 Z: 11 3.100 1.382 0.541 0.228 0.700 0.300 CB 0.904 Z: 6 4.261 1.365 0.645 0.718 0.800 0.600 N 0.871 Z: 7 3.075 1.352 0.045 0.379 0.833 0.333 CB 1.214 Z: 6 5.608 1.311 1.106 0.596 0.800 0.600 C 1.036 Z: 10 3.037 1.283 0.396 0.437 0.778 0.111 CB 0.776 Z: 6 3.557 1.415 0.838 0.300 0.800 0.400 N 0.956 Z: 6 3.167 1.610 0.471 0.316 0.600 0.400 N 1.222 Z: 6 2.625 1.320 0.045 0.680 0.800 0.800 CB 0.901 Z: 6 4.852 1.750 0.444 0.306 0.800 0.600 CB 1.332 Using tripeptides from previous cycle as seeds Z: 17 8.600 1.698 0.612 0.433 0.625 0.312 CB 1.347 8 residues pruned to eliminate duplicates Z: 8 4.724 1.485 0.337 0.506 0.714 0.714 N 1.252 Z: 7 3.786 1.488 0.606 0.522 0.667 0.667 CB 0.949 7 residues pruned to eliminate duplicates Z: 8 4.236 1.398 0.412 0.423 0.714 0.429 O 1.231 8 residues pruned to eliminate duplicates Z: 6 2.048 1.650 0.010 0.362 0.800 0.600 O 0.796 Z: 7 4.034 1.222 0.937 0.450 0.833 0.500 O 0.878 6 residues pruned to eliminate duplicates Z: 9 17.143 1.853 0.573 0.871 1.000 1.000 CB 1.516 6 residues pruned to eliminate duplicates Z: 10 14.894 1.708 0.780 0.780 0.889 0.667 CB 1.435 10 residues pruned to eliminate duplicates Z: 7 8.719 1.704 0.426 0.687 1.000 0.333 N 1.235 7 residues pruned to eliminate duplicates Z: 10 13.561 1.933 0.844 0.558 0.889 0.556 CB 1.348 10 residues pruned to eliminate duplicates Z: 10 11.742 1.989 0.747 0.502 0.778 0.556 N 1.446 10 residues pruned to eliminate duplicates Z: 8 14.286 2.076 0.475 0.720 1.000 0.571 N 1.446 8 residues pruned to eliminate duplicates Z: 6 3.437 1.817 -0.081 0.551 0.600 0.400 CB 1.460 Z: 7 7.367 1.664 0.391 0.581 0.833 0.333 CB 1.441 6 residues pruned to eliminate duplicates 6 1.878 1.624 0.556 0.204 0.600 0.200 CB 0.787 ? Z: 7 4.937 1.872 0.251 0.594 0.667 0.167 O 1.180 5 residues pruned to eliminate duplicates Z: 6 4.658 2.109 -0.172 0.820 1.000 0.400 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 13.512 1.983 0.388 0.852 1.000 0.800 CB 1.624 Z: 7 12.837 1.970 0.555 0.706 1.000 0.833 CB 1.419 6 residues pruned to eliminate duplicates Z: 7 11.715 1.928 0.332 0.757 1.000 0.833 O 1.481 7 residues pruned to eliminate duplicates Z: 7 11.767 1.946 0.320 0.784 1.000 0.833 CB 1.456 7 residues pruned to eliminate duplicates Z: 7 8.926 1.799 0.614 0.787 0.833 0.833 CB 1.170 7 residues pruned to eliminate duplicates Z: 6 5.117 1.645 0.899 0.466 0.800 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 7 6.445 1.696 0.516 0.618 0.833 0.500 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 8.229 1.835 0.375 0.728 0.833 0.667 CB 1.302 Z: 7 8.584 1.809 0.715 0.648 0.667 0.500 CB 1.475 6 residues pruned to eliminate duplicates Z: 6 6.950 2.001 0.428 0.747 0.600 0.400 CB 1.455 6 residues pruned to eliminate duplicates Z: 6 11.319 1.869 0.634 0.616 1.000 0.200 CB 1.485 6 residues pruned to eliminate duplicates Z: 8 14.275 1.796 0.763 0.881 1.000 0.714 CB 1.233 7 residues pruned to eliminate duplicates Z: 8 13.482 1.775 0.649 0.870 1.000 0.857 CB 1.270 8 residues pruned to eliminate duplicates Z: 8 12.432 1.781 0.516 0.880 1.000 1.000 CB 1.261 8 residues pruned to eliminate duplicates Z: 11 8.072 1.796 0.364 0.576 0.900 0.500 CB 1.076 11 residues pruned to eliminate duplicates Z: 10 12.071 1.842 0.712 0.609 0.889 0.556 CB 1.295 10 residues pruned to eliminate duplicates Z: 10 7.795 1.837 0.521 0.536 0.667 0.444 CB 1.346 10 residues pruned to eliminate duplicates Z: 9 9.893 1.992 0.597 0.494 0.750 0.625 O 1.474 14 residues pruned to eliminate duplicates Z: 6 12.433 2.031 0.683 0.788 1.000 0.600 N 1.263 5 residues pruned to eliminate duplicates Z: 11 15.699 1.983 0.657 0.688 0.900 0.300 O 1.412 10 residues pruned to eliminate duplicates Z: 10 18.898 2.008 0.641 0.816 1.000 0.556 N 1.453 10 residues pruned to eliminate duplicates Z: 7 15.493 2.191 0.414 0.722 1.000 0.167 CB 1.671 7 residues pruned to eliminate duplicates Z: 8 14.601 2.213 0.630 0.624 0.857 0.286 CB 1.588 8 residues pruned to eliminate duplicates Z: 9 7.667 2.031 0.428 0.576 0.750 0.250 O 1.158 9 residues pruned to eliminate duplicates Z: 10 5.350 1.847 0.261 0.269 0.889 0.444 N 1.120 9 residues pruned to eliminate duplicates Z: 9 8.161 1.557 0.447 0.637 1.000 0.625 O 1.126 Z: 10 8.537 1.592 0.412 0.608 1.000 0.333 O 1.143 8 residues pruned to eliminate duplicates Z: 12 9.687 1.540 0.329 0.770 1.000 0.727 CB 1.123 10 residues pruned to eliminate duplicates Z: 8 4.354 1.565 0.659 0.404 0.714 0.714 O 0.982 8 residues pruned to eliminate duplicates Z: 8 4.752 1.791 0.920 0.239 0.571 0.429 N 1.238 8 residues pruned to eliminate duplicates Z: 10 3.621 1.550 0.030 0.293 0.889 0.000 O 1.073 10 residues pruned to eliminate duplicates Z: 6 2.029 1.383 0.013 0.486 0.800 0.400 O 0.821 6 residues pruned to eliminate duplicates Z: 6 3.769 1.595 0.289 0.452 0.800 0.400 O 1.077 6 residues pruned to eliminate duplicates Z: 11 5.939 1.412 0.288 0.584 0.900 0.900 CB 1.058 11 residues pruned to eliminate duplicates Z: 6 8.377 2.270 0.584 0.417 0.800 0.600 CB 1.420 Z: 6 11.660 2.107 0.473 0.691 0.800 0.600 CB 1.763 5 residues pruned to eliminate duplicates Z: 8 9.797 1.864 0.548 0.619 1.000 0.143 CB 1.147 Z: 7 4.981 1.950 0.578 0.476 0.500 0.167 CB 1.355 7 residues pruned to eliminate duplicates Z: 8 3.146 1.761 0.377 0.197 0.571 0.286 CB 1.231 9 residues pruned to eliminate duplicates Z: 6 5.199 1.388 0.517 0.485 1.000 0.600 N 1.121 Z: 6 2.161 1.855 0.072 0.476 0.400 0.200 CB 1.245 Z: 8 2.372 1.527 0.032 0.519 0.571 0.286 CB 0.977 8 residues pruned to eliminate duplicates Z: 9 6.728 1.810 0.629 0.586 0.750 0.375 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 5.725 1.909 0.462 0.810 0.800 0.600 CB 0.875 6 residues pruned to eliminate duplicates Z: 6 10.140 1.949 0.882 0.834 1.000 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 7 8.193 1.682 0.750 0.779 0.833 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 8 10.141 1.710 0.812 0.884 0.714 0.571 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 6.551 1.553 0.574 0.665 0.800 0.400 O 1.286 Z: 6 6.151 1.562 0.579 0.587 0.800 0.400 O 1.283 6 residues pruned to eliminate duplicates Z: 6 2.925 1.755 0.212 0.220 0.600 0.400 O 1.423 4 residues pruned to eliminate duplicates Z: 10 10.491 1.671 0.456 0.633 1.000 0.778 O 1.268 4 residues pruned to eliminate duplicates Z: 9 10.239 1.573 0.635 0.598 1.000 0.750 N 1.283 9 residues pruned to eliminate duplicates Z: 6 12.720 1.836 0.463 0.862 1.000 0.800 O 1.554 6 residues pruned to eliminate duplicates Z: 13 12.978 1.849 0.366 0.477 1.000 0.583 CB 1.518 13 residues pruned to eliminate duplicates Z: 13 12.440 1.806 0.613 0.519 0.833 0.750 CB 1.451 13 residues pruned to eliminate duplicates Z: 14 12.531 1.762 0.473 0.539 0.923 0.615 CB 1.397 13 residues pruned to eliminate duplicates Z: 12 14.459 1.887 0.407 0.556 1.000 0.636 CB 1.555 12 residues pruned to eliminate duplicates Z: 10 12.064 1.593 0.747 0.751 1.000 1.000 N 1.155 38 residues pruned to eliminate duplicates Z: 14 13.979 1.836 0.358 0.829 1.000 0.462 O 1.170 23 residues pruned to eliminate duplicates Z: 7 9.300 1.740 0.279 0.841 0.833 0.667 CB 1.527 7 residues pruned to eliminate duplicates Z: 9 6.852 1.723 0.596 0.429 0.750 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 6.625 1.955 0.200 0.537 0.625 0.500 CB 1.540 9 residues pruned to eliminate duplicates Z: 9 5.573 1.944 0.527 0.494 0.750 0.250 CB 0.891 9 residues pruned to eliminate duplicates Z: 12 10.841 1.758 0.351 0.603 0.818 0.545 N 1.526 12 residues pruned to eliminate duplicates Z: 18 14.034 1.735 0.720 0.620 0.765 0.471 CB 1.332 17 residues pruned to eliminate duplicates Z: 13 17.529 1.830 0.642 0.823 1.000 0.750 O 1.272 13 residues pruned to eliminate duplicates Z: 12 15.571 2.065 0.499 0.691 0.818 0.545 CB 1.557 12 residues pruned to eliminate duplicates Z: 8 6.065 1.964 0.752 0.338 0.571 0.286 CB 1.392 Z: 6 21.904 2.152 1.134 0.772 1.000 0.400 O 1.677 13 residues pruned to eliminate duplicates Z: 9 11.754 1.950 0.845 0.680 0.875 0.375 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 13.213 1.968 1.221 0.660 0.833 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 10 11.758 1.831 0.719 0.705 0.778 0.333 CB 1.328 10 residues pruned to eliminate duplicates Z: 7 4.560 1.633 0.409 0.469 0.667 0.333 O 1.253 Z: 6 4.840 1.956 0.223 0.331 0.800 0.400 O 1.361 21 residues pruned to eliminate duplicates Z: 6 4.882 1.608 0.617 0.604 0.600 0.400 CA 1.267 Z: 15 6.251 1.794 0.276 0.411 0.714 0.429 CB 1.121 19 residues pruned to eliminate duplicates Z: 9 11.866 1.674 0.652 0.847 0.875 0.750 N 1.287 8 residues pruned to eliminate duplicates Z: 9 8.456 1.725 0.392 0.780 0.875 0.500 N 1.112 9 residues pruned to eliminate duplicates Z: 11 9.610 1.749 0.263 0.607 1.000 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 10 9.772 1.753 0.627 0.608 0.889 0.444 N 1.159 10 residues pruned to eliminate duplicates Z: 6 5.278 1.729 0.341 0.582 0.800 0.600 N 1.176 Z: 9 5.639 1.631 0.301 0.679 0.875 0.625 N 0.910 15 residues pruned to eliminate duplicates Z: 8 3.479 1.692 0.189 0.211 0.714 0.286 O 1.287 Z: 7 7.744 1.756 0.175 0.789 1.000 0.833 N 1.189 7 residues pruned to eliminate duplicates Z: 7 10.112 1.949 0.125 0.797 1.000 0.667 CB 1.452 6 residues pruned to eliminate duplicates Z: 7 8.289 1.817 0.773 0.458 0.833 0.333 N 1.316 7 residues pruned to eliminate duplicates Z: 9 6.500 1.970 0.126 0.586 0.750 0.375 N 1.272 7 residues pruned to eliminate duplicates Z: 10 8.925 2.017 0.277 0.624 0.667 0.556 O 1.542 10 residues pruned to eliminate duplicates Z: 9 9.974 1.959 0.111 0.675 1.000 0.750 N 1.380 9 residues pruned to eliminate duplicates Z: 7 6.798 1.847 0.019 0.617 1.000 0.500 N 1.321 7 residues pruned to eliminate duplicates Z: 12 6.052 1.841 0.149 0.564 0.727 0.455 CB 1.115 7 residues pruned to eliminate duplicates Z: 11 11.336 1.869 0.202 0.793 1.000 0.900 CB 1.234 14 residues pruned to eliminate duplicates Z: 11 9.386 1.791 0.252 0.688 1.000 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 10 10.471 1.873 0.367 0.720 1.000 0.667 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 9.997 1.840 0.299 0.699 1.000 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 7 3.960 1.992 -0.263 0.664 1.000 0.667 CB 0.945 7 residues pruned to eliminate duplicates Z: 17 7.390 1.838 0.104 0.415 0.812 0.375 CB 1.224 17 residues pruned to eliminate duplicates Z: 6 4.776 1.905 -0.119 0.365 1.000 0.400 O 1.473 7 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 9 E: 6 F: 8 G: 12 H: 10 I: 9 J: 7 K: 8 L: 7 M: 7 N: 8 O: 8 P: 12 Q: 13 R: 8 S: 6 T: 11 U: 15 V: 17 W: 19 X: 10 Y: 20 Z: 12 CC for partial structure against native data = 13.88 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.412, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.473, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2513 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.775 1.990 0.298 0.696 0.800 0.800 CB 0.864 B: 7 7.147 1.953 0.451 0.635 0.667 0.500 O 1.360 C: 9 8.517 2.031 0.561 0.724 0.875 0.625 CB 0.887 D: 6 9.635 2.010 0.587 0.822 0.800 0.400 CB 1.277 E: 6 8.650 2.022 0.234 0.691 0.800 0.400 CB 1.628 F: 11 15.445 1.853 0.907 0.756 0.900 0.500 N 1.223 7 residues pruned to eliminate duplicates G: 6 3.043 1.663 0.310 0.314 0.600 0.400 N 1.279 6 1.889 1.688 0.278 0.300 0.600 0.400 CB 0.816 ? H: 7 3.633 1.916 -0.400 0.813 0.833 0.667 CB 1.179 I: 6 6.663 1.804 0.689 0.773 1.000 1.000 CB 0.768 5 residues pruned to eliminate duplicates J: 9 13.728 1.832 0.386 0.764 1.000 0.750 CB 1.512 K: 8 10.512 1.907 0.333 0.414 1.000 0.571 CB 1.709 L: 6 3.183 1.640 -0.155 0.665 0.800 0.600 CB 1.102 M: 9 8.658 1.903 0.579 0.748 0.750 0.500 N 1.089 9 residues pruned to eliminate duplicates N: 6 7.869 1.737 0.353 0.741 0.800 0.800 O 1.508 O: 9 8.810 1.815 0.536 0.734 1.000 0.750 CB 0.905 P: 9 8.830 1.501 0.543 0.786 1.000 0.750 CB 1.048 Q: 10 9.153 1.933 -0.045 0.754 1.000 0.667 CB 1.318 R: 6 2.012 1.899 0.444 0.336 0.800 0.600 CB 0.491 S: 6 9.437 1.831 0.593 0.864 1.000 0.800 CB 1.060 5 residues pruned to eliminate duplicates T: 13 2.644 1.466 0.521 0.177 0.750 0.250 CB 0.675 U: 7 6.952 1.606 0.596 0.625 0.833 0.667 CB 1.181 V: 6 2.800 1.429 0.100 0.451 0.800 0.400 N 1.048 W: 8 5.337 1.829 0.084 0.593 0.714 0.571 CB 1.303 X: 7 9.716 1.906 0.807 0.627 0.833 0.667 CB 1.226 Y: 7 5.722 1.854 0.176 0.651 0.833 0.500 CB 1.117 6 residues pruned to eliminate duplicates Z: 7 3.620 1.463 0.620 0.848 0.833 0.833 CB 0.555 Z: 7 4.697 1.460 0.375 0.734 1.000 0.667 CB 0.775 Z: 6 9.607 1.691 0.702 0.692 1.000 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 8 8.749 1.891 1.038 0.510 0.714 0.429 N 1.190 8 residues pruned to eliminate duplicates Z: 15 6.283 1.885 0.225 0.426 0.571 0.429 CB 1.375 Z: 8 3.296 1.472 0.428 0.297 0.857 0.571 CB 0.867 Z: 8 3.218 1.814 0.196 0.200 0.571 0.286 CB 1.402 Z: 6 3.938 1.786 0.141 0.579 0.800 0.600 N 1.001 Z: 6 6.901 1.786 0.280 0.678 0.800 0.400 CB 1.433 Z: 7 2.777 1.379 0.026 0.667 0.833 0.833 CB 0.824 Z: 9 6.432 1.725 0.225 0.686 0.875 0.375 CB 1.037 Z: 6 4.023 1.717 0.156 0.767 1.000 0.800 CB 0.716 Z: 10 6.248 1.165 0.877 0.686 1.000 0.778 CB 0.803 Z: 10 10.421 1.764 0.509 0.792 0.889 0.556 CB 1.136 8 residues pruned to eliminate duplicates Z: 7 2.359 1.411 0.355 0.468 1.000 0.667 CB 0.521 7 residues pruned to eliminate duplicates Z: 6 3.564 1.601 0.066 0.429 0.800 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 7 4.435 1.456 0.641 0.317 0.833 0.500 O 1.114 Z: 11 6.826 1.522 0.345 0.784 0.900 0.600 CB 0.913 Z: 6 4.126 1.421 0.771 0.296 0.800 0.400 CB 1.151 Z: 6 3.323 1.441 0.037 0.356 1.000 0.800 CB 1.161 Z: 11 12.300 1.776 0.332 0.792 1.000 0.700 CB 1.273 10 residues pruned to eliminate duplicates 7 1.779 1.571 0.072 0.403 0.500 0.333 CB 0.955 ? Z: 6 6.009 1.765 0.062 0.767 1.000 0.800 O 1.132 Z: 10 3.458 1.611 0.489 0.235 0.556 0.444 CB 1.177 Z: 6 4.732 2.017 0.222 0.640 0.600 0.600 CB 1.256 Z: 8 4.481 1.752 0.195 0.479 0.571 0.143 CB 1.446 Z: 7 7.997 1.670 0.426 0.662 0.833 0.833 O 1.415 8 residues pruned to eliminate duplicates Z: 9 10.312 1.836 0.232 0.851 0.875 0.750 CB 1.364 9 residues pruned to eliminate duplicates Z: 10 9.779 1.741 0.249 0.830 0.889 0.667 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 3.446 1.637 0.878 0.287 0.667 0.333 CB 0.872 Z: 15 6.237 1.720 0.315 0.232 0.857 0.357 N 1.175 Z: 9 9.680 1.904 0.345 0.833 1.000 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 26 10.242 1.845 0.295 0.444 0.840 0.320 CB 1.082 12 residues pruned to eliminate duplicates Z: 7 6.860 1.598 1.064 0.379 0.667 0.500 O 1.449 Z: 10 4.597 1.633 0.491 0.307 0.778 0.444 N 1.003 Z: 9 3.876 1.797 0.056 0.458 0.875 0.250 CB 0.862 9 residues pruned to eliminate duplicates Z: 6 11.021 1.835 0.486 0.885 1.000 1.000 CB 1.304 Z: 8 5.179 1.586 0.357 0.415 0.857 0.429 CB 1.160 Z: 7 7.583 1.672 0.386 0.727 0.833 0.500 O 1.307 Z: 9 9.278 1.548 0.397 0.759 1.000 0.750 CB 1.205 Z: 7 3.133 1.491 -0.115 0.711 1.000 0.500 CB 0.801 9 1.970 1.410 0.315 0.302 0.375 0.250 CB 1.249 ? 6 0.438 1.583 0.550 0.608 0.600 0.600 CB 0.120 ? Z: 6 4.685 1.262 0.444 0.714 1.000 0.600 CA 0.947 Z: 8 8.154 1.509 0.597 0.693 0.857 0.714 CB 1.250 7 residues pruned to eliminate duplicates Z: 7 4.648 1.627 0.209 0.630 0.667 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 6 2.743 1.545 -0.179 0.313 1.000 0.400 CB 1.191 Z: 9 4.488 1.495 0.262 0.488 0.750 0.375 N 1.135 Z: 11 9.248 1.613 0.578 0.646 0.900 0.600 CB 1.114 11 residues pruned to eliminate duplicates Z: 8 7.931 1.777 0.478 0.439 0.857 0.429 O 1.418 Z: 18 6.960 1.508 0.465 0.465 0.824 0.294 N 0.962 18 residues pruned to eliminate duplicates Z: 7 9.103 1.936 0.561 0.633 1.000 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 10 3.296 1.623 -0.121 0.320 0.889 0.667 CB 1.056 Z: 6 2.893 1.519 0.578 0.339 0.600 0.400 CB 1.073 Z: 7 3.073 1.509 0.217 0.446 0.833 0.500 CB 0.866 Z: 8 11.464 2.074 0.021 0.879 1.000 0.857 CB 1.484 8 residues pruned to eliminate duplicates Z: 8 4.590 1.660 0.401 0.290 0.857 0.429 CB 1.102 Z: 11 4.846 1.701 0.484 0.297 0.700 0.500 CB 1.088 Z: 6 2.255 1.507 0.182 0.263 0.600 0.400 CB 1.237 Z: 6 2.289 1.619 0.240 0.254 0.600 0.400 N 1.128 Z: 6 4.087 1.593 0.327 0.557 1.000 0.600 CB 0.818 Z: 9 3.151 1.507 0.495 0.247 0.625 0.250 CB 1.060 Z: 10 4.299 1.467 0.210 0.272 1.000 0.444 CB 1.045 Z: 7 2.175 1.643 -0.139 0.349 0.667 0.500 N 1.110 Z: 15 6.343 1.794 0.304 0.440 0.786 0.500 CB 0.981 6 residues pruned to eliminate duplicates Z: 8 2.527 1.732 0.307 0.211 0.571 0.286 CB 1.038 Z: 11 4.778 1.580 0.250 0.330 0.700 0.300 O 1.317 6 residues pruned to eliminate duplicates Z: 7 2.142 1.516 0.143 0.241 0.667 0.333 O 1.022 Z: 6 3.261 1.487 1.061 0.311 0.600 0.400 N 0.977 Z: 6 2.650 1.529 0.042 0.444 0.800 0.600 CB 0.984 Z: 18 8.733 1.669 0.631 0.391 0.706 0.294 CB 1.237 Z: 6 2.864 1.352 1.016 0.356 0.600 0.400 CB 0.915 8 1.618 1.255 0.549 0.206 0.571 0.429 CB 0.780 ? Z: 6 12.077 1.934 0.485 0.790 1.000 0.800 CB 1.458 Z: 8 2.750 1.563 0.232 0.206 0.714 0.571 O 1.071 Z: 8 2.802 1.448 0.204 0.256 0.714 0.571 CB 1.126 Z: 10 4.618 1.627 0.367 0.346 0.667 0.222 N 1.228 6 1.980 1.381 -0.179 0.558 0.800 0.400 CB 0.923 ? 6 1.127 1.765 -0.104 0.473 0.800 0.400 CB 0.410 ? Z: 8 6.374 1.706 0.098 0.626 0.857 0.571 N 1.332 5 residues pruned to eliminate duplicates Z: 7 10.378 1.971 0.404 0.774 0.833 0.833 N 1.441 22 residues pruned to eliminate duplicates 6 1.176 1.191 0.808 0.390 0.600 0.400 CB 0.457 ? Z: 6 3.222 1.575 0.198 0.475 0.800 0.400 CB 0.979 6 1.949 1.841 -0.216 0.494 0.800 0.800 CB 0.759 ? Z: 8 2.103 1.419 0.584 0.071 0.571 0.143 CB 1.083 Z: 8 2.467 1.637 -0.075 0.262 0.714 0.429 CB 1.132 Z: 6 6.622 1.854 0.508 0.318 1.000 0.400 CB 1.294 Z: 6 3.265 1.298 0.583 0.369 0.800 0.400 O 1.022 6 1.030 1.602 -0.070 0.100 0.600 0.400 CB 0.859 ? Z: 6 2.200 1.805 -0.215 0.252 0.800 0.400 CB 1.154 Z: 6 4.330 1.806 0.109 0.317 1.000 0.800 CB 1.184 6 1.127 1.598 0.010 0.253 0.400 0.400 CB 1.036 ? Z: 8 4.301 1.392 0.724 0.458 0.857 0.429 CB 0.825 Z: 7 3.446 1.807 0.102 0.626 0.667 0.500 CB 0.942 Z: 6 10.641 1.813 0.635 0.764 0.800 0.600 N 1.587 Z: 10 4.933 1.508 0.628 0.303 0.778 0.444 CB 1.073 Z: 7 2.959 1.483 0.808 0.360 0.500 0.500 O 1.049 Z: 10 6.427 1.791 0.842 0.324 0.556 0.444 CB 1.420 Z: 9 2.517 1.547 0.000 0.284 0.750 0.500 CB 0.979 Z: 6 5.575 1.409 0.381 0.632 1.000 0.600 CB 1.132 Z: 6 2.274 1.613 0.290 0.226 0.800 0.200 CB 0.842 Z: 6 8.128 1.626 0.600 0.758 1.000 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 12 4.376 1.673 0.220 0.176 0.818 0.364 CB 1.168 6 1.413 1.596 -0.305 0.114 0.800 0.200 O 1.159 ? Z: 9 4.411 1.657 0.374 0.329 0.625 0.625 CB 1.322 Z: 8 5.484 1.901 0.039 0.672 0.714 0.429 O 1.254 8 residues pruned to eliminate duplicates Z: 6 9.496 1.844 0.772 0.460 1.000 0.400 O 1.354 Z: 8 12.405 1.899 0.523 0.615 1.000 0.857 O 1.454 6 residues pruned to eliminate duplicates Z: 7 2.735 1.211 0.420 0.535 0.667 0.667 CB 0.941 Z: 6 9.346 1.750 0.161 0.719 1.000 0.800 CB 1.688 Z: 6 4.219 1.453 0.734 0.434 0.800 0.400 N 1.002 Z: 8 4.004 1.606 0.514 0.204 0.714 0.286 O 1.238 Z: 9 2.501 1.412 0.584 0.094 0.625 0.125 O 1.065 Z: 9 5.015 1.666 0.384 0.202 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 5.583 1.429 0.317 0.670 0.857 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 6 3.399 1.514 0.495 0.100 0.800 0.400 O 1.399 Z: 8 3.058 1.561 0.175 0.226 0.714 0.429 CB 1.215 Z: 7 2.715 1.635 0.013 0.504 0.833 0.833 CB 0.800 7 residues pruned to eliminate duplicates Z: 13 4.204 1.568 0.263 0.387 0.667 0.417 CB 1.037 12 residues pruned to eliminate duplicates 6 1.017 1.135 0.319 0.751 0.600 0.600 CB 0.405 ? Z: 6 5.471 1.588 0.136 0.436 1.000 0.600 CB 1.449 Z: 10 7.662 1.717 0.415 0.543 0.778 0.667 CB 1.297 9 residues pruned to eliminate duplicates Z: 9 2.598 1.250 0.598 0.207 0.750 0.500 CB 0.867 Z: 9 2.957 1.608 0.124 0.293 0.750 0.500 CB 0.973 9 0.905 1.343 0.015 0.381 0.625 0.375 N 0.426 ? 6 1.920 1.765 0.098 0.100 0.600 0.400 CB 1.231 ? Z: 7 3.415 1.624 0.252 0.346 0.667 0.500 CB 1.216 Z: 6 3.072 1.155 0.520 0.595 0.800 0.400 CB 0.893 5 residues pruned to eliminate duplicates Z: 10 9.876 1.840 0.465 0.544 0.889 0.667 N 1.315 10 residues pruned to eliminate duplicates Z: 6 2.333 1.309 0.372 0.459 0.600 0.600 O 1.011 Z: 6 3.092 1.175 0.600 0.289 1.000 0.800 O 0.932 Z: 6 4.273 1.836 0.876 0.298 0.600 0.000 CB 1.158 Z: 7 2.452 1.550 0.308 0.383 0.500 0.500 CB 1.117 Z: 6 3.062 1.677 0.944 0.293 0.600 0.400 CB 0.882 6 1.626 1.522 0.387 0.353 0.400 0.400 O 1.010 ? Z: 13 2.607 1.776 -0.203 0.265 0.750 0.167 CB 0.927 13 residues pruned to eliminate duplicates Z: 12 4.387 1.775 0.032 0.468 0.727 0.636 CB 1.026 12 residues pruned to eliminate duplicates Z: 6 4.433 1.648 0.548 0.254 0.800 0.200 N 1.288 Z: 10 3.192 1.438 0.056 0.258 0.778 0.667 N 1.187 Z: 10 8.155 1.856 0.769 0.423 0.778 0.556 CB 1.152 8 residues pruned to eliminate duplicates Z: 8 3.747 1.192 0.226 0.583 1.000 0.714 N 0.895 Z: 12 3.363 1.326 0.722 0.268 0.636 0.455 N 0.908 Z: 9 2.864 1.307 0.481 0.220 0.750 0.625 CB 0.970 6 1.613 1.231 0.007 0.293 0.800 0.400 CB 0.917 ? Z: 6 4.399 1.480 0.454 0.489 1.000 0.800 N 0.925 Using tripeptides from previous cycle as seeds Z: 6 8.503 1.698 0.657 0.667 1.000 0.800 CB 1.158 5 residues pruned to eliminate duplicates Z: 7 5.221 1.592 0.221 0.509 0.833 0.333 CB 1.303 7 residues pruned to eliminate duplicates Z: 9 5.540 1.723 0.370 0.442 0.875 0.250 CB 1.007 6 1.765 1.201 0.710 0.307 1.000 0.400 O 0.476 ? Z: 8 7.142 1.473 0.658 0.678 0.857 0.286 CB 1.095 Z: 10 5.388 1.513 0.154 0.540 1.000 0.556 CB 0.988 10 residues pruned to eliminate duplicates Z: 9 7.830 1.633 0.541 0.565 0.875 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 7 4.738 1.651 0.134 0.611 0.833 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 9 4.479 1.595 0.134 0.498 0.750 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 7 3.806 1.646 0.231 0.584 0.667 0.667 CB 1.061 7 residues pruned to eliminate duplicates Z: 7 5.853 1.664 0.411 0.637 0.833 0.500 N 1.074 7 residues pruned to eliminate duplicates Z: 7 4.775 1.409 0.288 0.486 1.000 0.667 CB 1.089 Z: 6 5.611 1.997 0.284 0.562 0.800 0.600 CB 1.152 Z: 9 12.635 1.790 0.512 0.836 0.875 0.875 O 1.412 6 residues pruned to eliminate duplicates Z: 7 16.280 2.014 0.598 0.841 1.000 1.000 N 1.539 6 residues pruned to eliminate duplicates Z: 9 19.270 1.908 0.714 0.814 1.000 0.750 CB 1.586 11 residues pruned to eliminate duplicates Z: 9 13.279 1.773 0.633 0.749 1.000 0.750 O 1.299 9 residues pruned to eliminate duplicates Z: 8 11.859 2.173 0.325 0.593 0.857 0.571 CB 1.661 8 residues pruned to eliminate duplicates Z: 7 7.466 1.901 0.060 0.664 1.000 0.500 CB 1.300 8 residues pruned to eliminate duplicates Z: 10 7.400 1.854 0.224 0.682 0.778 0.556 CB 1.182 7 residues pruned to eliminate duplicates Z: 8 9.145 1.931 0.343 0.753 1.000 0.571 CB 1.064 10 residues pruned to eliminate duplicates Z: 9 5.710 1.954 -0.098 0.761 0.875 0.625 CB 1.038 Z: 6 5.023 1.862 -0.242 0.814 1.000 1.000 CB 1.211 14 residues pruned to eliminate duplicates Z: 7 5.769 1.984 0.013 0.839 0.833 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 10 5.097 1.681 0.551 0.524 0.889 0.444 CB 0.716 Z: 7 9.158 1.694 0.325 0.803 1.000 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 9 5.662 1.709 0.526 0.630 0.750 0.500 CB 0.905 9 residues pruned to eliminate duplicates Z: 8 10.920 1.819 0.368 0.647 1.000 0.714 CB 1.446 9 residues pruned to eliminate duplicates Z: 8 7.808 1.771 0.168 0.693 1.000 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 11 5.238 1.692 0.345 0.466 0.700 0.400 CB 1.076 11 residues pruned to eliminate duplicates Z: 7 8.704 1.794 0.549 0.640 1.000 0.833 CB 1.122 7 residues pruned to eliminate duplicates Z: 7 5.523 1.760 0.474 0.564 0.833 0.667 CB 0.981 7 residues pruned to eliminate duplicates Z: 7 2.838 1.688 0.345 0.456 0.667 0.333 CB 0.801 Z: 6 4.642 1.784 0.390 0.622 0.800 0.600 CB 0.933 6 residues pruned to eliminate duplicates Z: 10 3.787 1.674 0.211 0.246 0.778 0.111 CB 1.072 10 residues pruned to eliminate duplicates Z: 8 6.554 1.824 0.237 0.350 0.857 0.286 CB 1.507 7 residues pruned to eliminate duplicates Z: 7 12.871 1.843 0.949 0.811 0.833 0.667 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 5.734 1.851 0.398 0.726 0.800 0.600 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 7.820 1.791 0.169 0.581 1.000 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 6 6.412 1.994 0.517 0.488 0.800 0.400 CB 1.200 Z: 7 12.819 1.924 0.325 0.803 1.000 0.500 CB 1.576 6 residues pruned to eliminate duplicates Z: 9 11.070 1.658 0.515 0.885 1.000 0.625 CB 1.125 8 residues pruned to eliminate duplicates Z: 9 11.552 1.826 0.535 0.833 0.875 0.750 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 13.438 1.946 0.246 0.887 1.000 0.667 CB 1.631 7 residues pruned to eliminate duplicates Z: 10 10.045 1.726 0.366 0.742 0.889 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 20 8.059 1.810 0.259 0.334 0.895 0.421 CB 1.088 38 residues pruned to eliminate duplicates Z: 8 19.447 2.203 0.783 0.799 1.000 0.857 CB 1.441 8 residues pruned to eliminate duplicates Z: 12 14.550 2.029 0.337 0.593 0.909 0.364 N 1.628 12 residues pruned to eliminate duplicates Z: 20 15.457 1.950 0.298 0.602 0.895 0.579 CB 1.420 20 residues pruned to eliminate duplicates Z: 14 11.370 1.856 0.326 0.613 0.769 0.615 N 1.497 14 residues pruned to eliminate duplicates Z: 22 16.518 1.881 0.299 0.609 0.952 0.524 CB 1.396 21 residues pruned to eliminate duplicates Z: 11 14.656 1.998 0.417 0.764 0.900 0.500 CB 1.438 11 residues pruned to eliminate duplicates Z: 10 16.385 2.032 0.508 0.659 1.000 0.444 CB 1.538 10 residues pruned to eliminate duplicates Z: 12 15.021 1.910 0.562 0.675 0.909 0.364 N 1.421 12 residues pruned to eliminate duplicates Z: 11 6.762 1.482 0.216 0.685 1.000 0.600 O 1.002 Z: 9 6.922 1.576 0.549 0.714 0.875 0.875 O 0.943 9 residues pruned to eliminate duplicates Z: 11 12.446 1.651 0.735 0.654 0.900 0.300 CB 1.323 11 residues pruned to eliminate duplicates Z: 8 7.294 1.584 0.550 0.662 1.000 0.429 N 0.966 8 residues pruned to eliminate duplicates Z: 10 8.762 1.678 0.373 0.783 0.889 0.778 O 1.112 8 residues pruned to eliminate duplicates Z: 9 16.030 1.736 0.808 0.760 1.000 0.625 O 1.433 9 residues pruned to eliminate duplicates Z: 11 11.673 1.620 0.380 0.758 1.000 0.700 O 1.313 11 residues pruned to eliminate duplicates Z: 10 7.934 1.713 0.740 0.376 0.889 0.222 CB 1.139 10 residues pruned to eliminate duplicates Z: 10 4.571 1.735 0.338 0.284 0.667 0.444 O 1.257 10 residues pruned to eliminate duplicates Z: 7 6.715 2.238 0.043 0.385 0.833 0.333 CB 1.594 6 residues pruned to eliminate duplicates Z: 6 4.802 2.059 0.094 0.753 0.600 0.400 CB 1.268 6 residues pruned to eliminate duplicates Z: 7 7.523 2.121 0.279 0.591 0.833 0.167 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 8.267 2.058 0.516 0.770 0.800 0.200 CB 1.166 6 residues pruned to eliminate duplicates Z: 8 5.286 1.814 0.529 0.427 0.714 0.286 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 6.054 1.474 0.533 0.522 1.000 0.667 N 1.070 Z: 8 7.390 1.773 0.397 0.609 0.714 0.286 O 1.423 Z: 11 9.152 1.697 0.401 0.678 0.900 0.600 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 7.434 2.011 0.301 0.639 0.714 0.286 CB 1.320 8 residues pruned to eliminate duplicates Z: 7 5.317 1.904 0.198 0.554 0.667 0.500 CB 1.354 7 residues pruned to eliminate duplicates Z: 12 11.104 1.741 0.596 0.678 0.818 0.545 CB 1.250 10 residues pruned to eliminate duplicates Z: 9 8.969 1.527 0.722 0.652 0.875 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 12 13.974 1.790 0.658 0.667 0.909 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 8 8.442 1.725 0.764 0.606 0.714 0.571 N 1.327 8 residues pruned to eliminate duplicates Z: 11 5.916 1.756 0.643 0.428 0.600 0.200 N 1.165 11 residues pruned to eliminate duplicates Z: 6 7.953 1.657 0.561 0.749 0.800 0.600 CB 1.376 Z: 8 6.501 1.497 0.205 0.786 1.000 0.857 CB 1.060 6 residues pruned to eliminate duplicates Z: 7 5.532 1.587 0.464 0.668 0.833 0.333 CB 0.998 7 residues pruned to eliminate duplicates Z: 7 4.996 1.848 0.458 0.348 0.667 0.333 CB 1.340 7 residues pruned to eliminate duplicates Z: 13 7.881 1.849 0.317 0.479 0.667 0.667 O 1.433 15 residues pruned to eliminate duplicates Z: 10 11.499 1.760 0.591 0.597 1.000 1.000 O 1.247 9 residues pruned to eliminate duplicates Z: 9 8.389 1.576 0.410 0.649 1.000 1.000 O 1.162 9 residues pruned to eliminate duplicates Z: 13 10.934 1.879 0.301 0.576 0.833 0.667 O 1.440 13 residues pruned to eliminate duplicates Z: 13 13.263 1.858 0.495 0.581 0.833 0.750 O 1.531 13 residues pruned to eliminate duplicates Z: 14 12.120 1.830 0.390 0.482 0.923 0.538 CB 1.457 14 residues pruned to eliminate duplicates Z: 6 7.038 1.702 0.618 0.354 1.000 0.400 CB 1.339 5 residues pruned to eliminate duplicates Z: 7 12.949 1.836 0.689 0.700 1.000 0.833 N 1.422 7 residues pruned to eliminate duplicates Z: 6 8.571 1.728 0.865 0.366 1.000 0.200 N 1.373 6 residues pruned to eliminate duplicates Z: 7 11.250 1.775 0.317 0.883 1.000 1.000 CB 1.420 Z: 15 16.251 1.931 0.199 0.865 1.000 0.786 CB 1.375 7 residues pruned to eliminate duplicates Z: 7 9.328 1.718 0.224 0.869 1.000 0.833 O 1.324 7 residues pruned to eliminate duplicates Z: 13 8.488 1.775 0.381 0.302 0.833 0.500 CB 1.496 13 residues pruned to eliminate duplicates Z: 7 8.777 1.876 0.101 0.686 1.000 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 9 9.492 1.849 0.702 0.696 0.750 0.250 N 1.188 9 residues pruned to eliminate duplicates Z: 9 9.737 1.995 0.283 0.511 0.875 0.625 N 1.521 9 residues pruned to eliminate duplicates Z: 6 9.629 2.147 0.093 0.849 1.000 0.600 CB 1.360 12 residues pruned to eliminate duplicates Z: 9 11.907 1.917 0.328 0.781 0.875 0.375 O 1.476 10 residues pruned to eliminate duplicates Z: 12 16.521 1.979 0.289 0.876 0.909 0.727 CB 1.561 12 residues pruned to eliminate duplicates Z: 12 18.921 2.010 0.462 0.809 0.909 0.727 CB 1.631 15 residues pruned to eliminate duplicates Z: 6 12.296 2.191 0.262 0.840 1.000 1.000 CB 1.484 6 residues pruned to eliminate duplicates Z: 7 16.948 2.129 0.562 0.822 1.000 0.500 CB 1.574 7 residues pruned to eliminate duplicates Z: 11 9.435 2.022 0.534 0.553 0.800 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 7 14.902 2.007 1.179 0.648 0.833 0.167 CB 1.455 Z: 6 5.219 1.638 0.197 0.586 0.800 0.400 CB 1.370 Z: 6 4.087 1.544 0.496 0.365 1.000 0.600 CB 0.915 Z: 7 7.276 1.784 0.436 0.680 0.667 0.500 CB 1.474 Z: 8 9.043 1.636 0.564 0.647 0.857 0.714 CB 1.359 15 residues pruned to eliminate duplicates Z: 10 6.579 1.756 0.583 0.325 0.778 0.444 N 1.230 10 residues pruned to eliminate duplicates Z: 18 9.174 1.763 0.394 0.308 0.824 0.235 CB 1.361 24 residues pruned to eliminate duplicates Z: 7 10.778 1.758 0.439 0.787 1.000 0.500 N 1.351 7 residues pruned to eliminate duplicates Z: 8 15.067 1.968 0.689 0.768 0.857 0.571 CB 1.576 8 residues pruned to eliminate duplicates Z: 7 8.351 1.931 0.507 0.823 0.667 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 10 9.029 1.815 0.374 0.704 0.667 0.667 CB 1.504 10 residues pruned to eliminate duplicates Z: 11 10.061 1.740 0.603 0.617 0.900 0.400 N 1.135 11 residues pruned to eliminate duplicates Z: 7 2.640 1.774 0.202 0.401 0.667 0.667 CB 0.842 Z: 8 7.186 1.665 0.688 0.522 0.857 0.429 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 4.366 1.822 0.664 0.536 0.600 0.400 N 1.037 13 residues pruned to eliminate duplicates Z: 8 6.579 1.898 0.378 0.538 0.714 0.429 N 1.283 8 residues pruned to eliminate duplicates Z: 6 5.590 1.975 0.087 0.522 1.000 0.800 CB 1.139 Z: 10 10.155 1.927 0.249 0.622 0.889 0.667 CB 1.411 23 residues pruned to eliminate duplicates Z: 11 9.900 1.899 0.145 0.687 0.900 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 21 12.214 1.780 0.291 0.507 0.800 0.400 CB 1.476 21 residues pruned to eliminate duplicates Z: 19 11.810 1.972 0.268 0.476 0.833 0.722 N 1.368 19 residues pruned to eliminate duplicates Z: 10 9.129 1.967 0.209 0.646 0.778 0.778 CB 1.436 10 residues pruned to eliminate duplicates Z: 8 9.581 2.129 0.004 0.715 0.857 0.571 N 1.626 Z: 11 9.141 1.837 0.224 0.835 1.000 0.400 CB 0.963 19 residues pruned to eliminate duplicates Z: 13 12.919 1.965 0.161 0.685 1.000 0.667 N 1.379 13 residues pruned to eliminate duplicates Z: 22 13.614 1.958 0.219 0.534 0.810 0.476 CB 1.487 22 residues pruned to eliminate duplicates Z: 23 13.043 1.928 0.224 0.512 0.864 0.409 CB 1.348 23 residues pruned to eliminate duplicates Z: 26 10.640 1.986 0.048 0.424 0.800 0.400 CB 1.384 26 residues pruned to eliminate duplicates Z: 20 11.419 1.877 0.201 0.529 0.895 0.421 CB 1.262 20 residues pruned to eliminate duplicates Z: 19 9.462 2.014 0.322 0.442 0.667 0.222 CB 1.334 19 residues pruned to eliminate duplicates Z: 27 7.365 1.823 0.155 0.372 0.692 0.423 CB 1.137 27 residues pruned to eliminate duplicates Z: 19 14.341 2.011 0.381 0.558 0.889 0.333 CB 1.294 10 residues pruned to eliminate duplicates Z: 6 5.651 1.626 0.541 0.522 0.800 0.400 O 1.234 25 residues pruned to eliminate duplicates Z: 14 6.900 1.870 0.099 0.388 0.923 0.385 CB 1.137 6 1.246 1.448 -0.262 0.627 1.000 0.800 CB 0.463 ? 245 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 9 D: 6 E: 6 F: 8 G: 7 H: 8 I: 9 J: 8 K: 7 L: 9 M: 8 N: 8 O: 26 P: 13 Q: 9 R: 7 S: 13 T: 16 U: 12 V: 19 W: 11 X: 7 CC for partial structure against native data = 12.72 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.414, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.549, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2561 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.429 1.781 0.232 0.187 0.625 0.375 CB 1.286 B: 8 4.469 1.184 0.850 0.712 1.000 0.571 O 0.636 C: 9 10.170 1.855 0.131 0.819 1.000 0.750 CB 1.300 D: 9 4.695 1.564 0.036 0.403 1.000 0.625 O 1.134 E: 11 6.889 1.740 0.400 0.530 0.700 0.600 CB 1.240 F: 6 5.174 1.700 0.882 0.774 0.800 0.600 CB 0.710 G: 8 6.427 1.529 0.263 0.826 1.000 0.857 CB 0.949 H: 10 12.537 1.807 0.448 0.778 1.000 0.778 CB 1.249 I: 7 7.127 1.710 0.458 0.776 0.833 0.667 N 1.097 J: 9 8.146 1.859 0.305 0.732 0.875 0.625 O 1.102 K: 7 6.799 1.855 0.285 0.777 0.833 0.667 CB 1.094 7 residues pruned to eliminate duplicates L: 7 7.630 1.961 0.238 0.536 0.833 0.500 CB 1.485 M: 7 4.024 1.811 0.532 0.348 0.833 0.500 CB 0.838 N: 8 6.259 1.548 0.265 0.776 0.857 0.714 O 1.105 8 residues pruned to eliminate duplicates O: 10 11.930 1.990 0.152 0.751 1.000 0.556 CB 1.387 P: 8 11.278 1.832 1.003 0.748 0.714 0.714 CB 1.303 Q: 7 3.878 1.561 0.813 0.246 0.667 0.667 CB 1.125 R: 13 7.271 1.736 0.584 0.453 0.750 0.417 CB 1.069 7 1.776 1.602 0.585 0.143 0.500 0.333 O 0.888 ? S: 9 8.504 1.684 0.481 0.648 0.875 0.500 CB 1.200 T: 8 3.323 1.657 -0.062 0.302 0.857 0.571 CB 1.174 6 residues pruned to eliminate duplicates U: 7 7.179 1.713 0.296 0.790 0.833 0.833 CB 1.227 V: 7 2.908 1.853 0.118 0.392 0.667 0.333 CB 0.964 W: 9 3.086 1.403 0.167 0.330 0.875 0.500 O 0.917 X: 7 5.090 1.498 0.285 0.812 0.833 0.500 CB 0.987 Y: 10 3.785 1.426 0.725 0.272 0.667 0.222 O 0.996 5 residues pruned to eliminate duplicates Z: 6 8.651 1.857 0.364 0.850 1.000 0.800 CB 1.132 Z: 6 9.043 2.052 0.490 0.680 0.800 0.600 CB 1.401 Z: 9 5.038 1.686 0.434 0.284 0.625 0.500 CB 1.504 Z: 6 4.007 1.502 0.594 0.441 0.600 0.600 CB 1.326 Z: 11 3.391 1.511 0.535 0.271 0.600 0.300 CB 1.000 Z: 7 8.364 1.763 0.504 0.723 0.833 0.667 CB 1.264 8 residues pruned to eliminate duplicates Z: 6 3.682 1.592 0.530 0.602 0.800 0.600 CB 0.767 Z: 7 5.962 1.901 -0.036 0.616 0.833 0.500 CB 1.428 Z: 7 5.484 1.725 0.717 0.714 0.667 0.500 CB 0.934 Z: 6 3.285 1.671 0.157 0.616 1.000 0.400 CB 0.681 Z: 7 6.849 2.076 0.582 0.578 0.833 0.667 CB 0.948 Z: 8 4.454 1.700 0.467 0.382 0.714 0.286 CB 1.071 Z: 8 6.555 1.741 0.779 0.387 0.714 0.571 CB 1.263 7 residues pruned to eliminate duplicates Z: 14 3.426 1.683 -0.106 0.247 0.692 0.385 CB 1.222 7 residues pruned to eliminate duplicates Z: 12 3.952 1.733 0.153 0.514 0.818 0.545 CB 0.719 Z: 15 17.144 1.803 0.520 0.819 0.929 0.714 CB 1.365 13 residues pruned to eliminate duplicates Z: 6 2.383 1.731 0.505 0.100 0.600 0.400 CB 1.136 Z: 7 4.593 1.850 0.151 0.683 1.000 0.667 CB 0.745 Z: 6 7.629 1.974 0.068 0.745 0.800 0.600 CB 1.625 Z: 7 5.089 1.712 0.533 0.398 0.833 0.333 CB 1.058 Z: 7 5.204 1.778 0.297 0.730 1.000 0.833 CB 0.749 Z: 9 11.317 2.044 0.414 0.748 1.000 0.625 CB 1.109 16 residues pruned to eliminate duplicates Z: 8 3.275 1.554 0.571 0.239 0.571 0.286 CB 1.202 7 1.636 1.443 0.731 0.250 0.500 0.500 O 0.713 ? Z: 6 5.413 1.754 0.131 0.391 1.000 0.800 CB 1.371 6 residues pruned to eliminate duplicates Z: 8 2.895 1.503 0.355 0.306 0.714 0.571 CB 0.934 Z: 10 4.536 1.548 0.196 0.348 0.889 0.444 CB 1.084 Z: 7 3.529 1.703 0.269 0.443 0.667 0.500 CB 1.061 6 1.778 1.724 0.525 0.100 0.600 0.400 CB 0.840 ? Z: 8 2.401 1.518 0.227 0.268 0.714 0.571 CB 0.889 Z: 15 5.232 1.797 -0.044 0.489 0.786 0.500 CB 1.048 11 residues pruned to eliminate duplicates Z: 8 3.353 1.658 0.267 0.240 0.714 0.571 N 1.141 5 residues pruned to eliminate duplicates Z: 9 4.822 1.763 -0.042 0.300 1.000 0.375 CB 1.261 Z: 8 8.452 1.776 0.266 0.745 1.000 0.714 CB 1.142 7 residues pruned to eliminate duplicates Z: 7 3.098 1.550 0.437 0.318 0.667 0.333 CB 1.041 Z: 13 5.190 1.791 0.313 0.263 0.750 0.250 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 2.266 1.597 -0.253 0.445 0.800 0.600 CB 1.123 Z: 7 10.446 1.770 0.453 0.868 1.000 0.833 CB 1.211 7 residues pruned to eliminate duplicates Z: 13 6.033 1.719 0.587 0.332 0.750 0.333 CB 1.023 Z: 6 3.304 1.556 0.142 0.702 0.800 0.600 CB 0.865 Z: 7 4.778 1.721 0.882 0.437 0.500 0.500 CB 1.285 7 1.979 1.292 0.190 0.124 0.833 0.333 CB 1.010 ? Z: 6 2.940 1.421 0.320 0.493 0.800 0.600 N 0.882 Z: 6 3.750 1.395 0.879 0.385 0.600 0.400 C 1.206 Z: 22 7.069 1.790 0.041 0.447 0.857 0.619 CB 1.020 16 residues pruned to eliminate duplicates Z: 7 2.785 1.341 0.847 0.268 0.667 0.333 CB 0.896 7 1.587 1.664 0.017 0.319 0.500 0.333 CB 0.934 ? Z: 8 10.981 2.135 0.303 0.798 0.857 0.714 O 1.342 7 residues pruned to eliminate duplicates Z: 7 2.834 1.431 0.417 0.357 0.667 0.500 N 0.998 Z: 6 2.969 1.514 0.314 0.485 0.800 0.600 N 0.847 Z: 7 4.079 1.590 0.323 0.419 0.833 0.667 CB 1.033 Z: 7 7.512 1.525 0.389 0.832 1.000 0.833 O 1.087 Z: 6 4.122 1.536 0.649 0.296 0.800 0.400 O 1.142 Z: 10 4.329 1.397 0.645 0.258 0.778 0.333 CB 1.065 Z: 6 2.316 1.521 1.109 0.298 0.600 0.400 CB 0.674 Z: 8 6.038 1.796 0.456 0.742 0.714 0.429 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 3.587 1.722 0.030 0.614 0.833 0.667 CB 0.889 Z: 9 7.635 1.736 0.296 0.727 0.875 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 19 10.188 1.831 0.413 0.459 0.722 0.389 CB 1.341 22 residues pruned to eliminate duplicates Z: 6 3.616 1.781 0.526 0.171 0.600 0.200 O 1.477 Z: 6 2.667 1.488 0.387 0.297 0.600 0.600 CB 1.209 Z: 8 2.946 1.588 0.347 0.365 0.571 0.286 O 1.053 Z: 8 7.952 1.715 0.367 0.530 1.000 0.286 CB 1.244 9 residues pruned to eliminate duplicates Z: 6 2.843 1.355 0.736 0.301 0.800 0.400 CB 0.844 Z: 7 2.177 1.560 -0.042 0.344 0.667 0.500 CB 1.057 Z: 6 4.891 1.473 0.795 0.431 0.800 0.600 N 1.111 Z: 11 5.148 1.555 0.399 0.377 0.800 0.600 CB 1.067 Z: 8 6.406 1.529 0.577 0.736 0.857 0.571 O 0.948 Z: 7 2.154 1.641 0.471 0.205 0.833 0.167 CB 0.621 Z: 6 3.774 1.471 0.269 0.418 0.800 0.800 O 1.232 Z: 6 2.637 1.547 -0.010 0.606 0.600 0.600 N 1.160 Z: 11 5.540 1.535 0.350 0.187 1.000 0.500 O 1.230 Z: 10 2.613 1.700 0.162 0.312 0.778 0.667 CB 0.698 Z: 9 9.759 2.001 0.556 0.810 0.875 0.625 CB 0.967 9 residues pruned to eliminate duplicates Z: 6 2.891 1.470 0.690 0.314 0.800 0.800 N 0.799 Z: 6 7.019 1.217 1.074 0.817 1.000 0.800 N 0.944 Z: 6 4.103 1.638 0.334 0.303 0.800 0.400 CB 1.307 Z: 6 3.345 1.323 0.181 0.666 1.000 0.600 CB 0.821 Z: 9 2.869 1.496 0.378 0.259 0.625 0.375 CB 1.038 6 0.427 0.999 0.189 0.490 0.600 0.600 CB 0.270 ? Z: 8 6.122 1.957 0.127 0.580 0.714 0.571 O 1.360 8 residues pruned to eliminate duplicates 6 1.161 1.534 -0.098 0.316 0.400 0.400 N 1.149 ? Z: 6 3.937 1.473 0.487 0.660 0.800 0.600 CB 0.867 Z: 7 4.829 1.467 0.510 0.693 0.833 0.833 O 0.895 Z: 10 2.726 1.286 0.264 0.317 0.667 0.556 N 1.026 Z: 7 5.590 1.598 0.530 0.242 1.000 0.667 N 1.258 Z: 7 2.481 1.642 0.141 0.196 0.833 0.167 CB 0.932 Z: 6 6.617 1.527 0.411 0.864 1.000 0.800 CB 1.007 Z: 9 10.270 1.909 0.265 0.831 1.000 0.875 CB 1.130 8 residues pruned to eliminate duplicates Z: 11 4.769 1.639 0.260 0.331 0.900 0.200 CB 0.976 Z: 6 6.977 1.510 0.595 0.639 1.000 0.400 O 1.138 Z: 12 4.285 1.276 0.486 0.320 0.818 0.364 N 1.015 Z: 8 4.626 1.367 0.820 0.648 0.857 0.571 CB 0.714 Z: 6 5.691 1.573 0.039 0.711 1.000 0.600 N 1.286 Z: 9 5.550 1.757 0.036 0.782 0.750 0.500 CB 1.121 3 residues pruned to eliminate duplicates 8 1.667 1.676 -0.035 0.110 0.571 0.429 N 1.117 ? 7 1.368 1.117 0.296 0.243 0.667 0.500 O 0.779 ? 8 1.308 1.195 0.094 0.399 0.571 0.429 N 0.737 ? Z: 8 2.919 1.555 0.184 0.229 0.714 0.143 CB 1.151 Z: 7 3.449 1.708 0.479 0.334 0.500 0.500 N 1.337 6 1.950 1.381 0.127 0.378 0.800 0.600 CB 0.798 ? Z: 6 3.601 1.360 0.327 0.524 0.800 0.400 N 1.090 Z: 8 2.680 1.280 0.430 0.314 0.857 0.286 N 0.793 Z: 11 4.358 1.640 0.169 0.330 0.700 0.200 CB 1.238 Z: 11 5.716 1.571 0.640 0.356 0.900 0.300 N 0.910 Z: 9 4.008 1.544 0.388 0.371 0.875 0.625 CB 0.868 Z: 10 4.325 1.672 0.229 0.326 0.667 0.222 O 1.275 Z: 6 3.402 1.476 0.538 0.296 0.800 0.600 CB 1.052 Z: 6 4.269 1.201 0.394 0.820 1.000 0.600 N 0.864 Z: 6 3.937 1.853 0.494 0.808 1.000 0.800 CB 0.486 6 residues pruned to eliminate duplicates Z: 8 2.383 1.296 0.648 0.195 0.714 0.429 O 0.850 Z: 7 3.590 1.779 0.053 0.389 0.667 0.333 CB 1.320 Z: 7 2.897 1.667 0.246 0.156 0.833 0.333 CB 1.041 Z: 8 3.663 1.787 0.164 0.362 0.714 0.571 CB 1.081 Z: 10 2.936 1.383 0.585 0.192 0.667 0.556 CB 0.968 10 residues pruned to eliminate duplicates 8 1.901 1.372 0.481 0.212 0.571 0.429 CB 0.868 ? Using tripeptides from previous cycle as seeds Z: 6 2.674 1.761 0.033 0.387 0.800 0.600 CB 0.926 Z: 7 3.140 1.429 0.618 0.501 0.667 0.500 N 0.831 Z: 7 3.328 1.486 0.155 0.426 0.833 0.500 N 1.026 13 residues pruned to eliminate duplicates Z: 7 3.442 1.650 0.521 0.241 0.667 0.167 N 1.133 4 residues pruned to eliminate duplicates Z: 7 4.642 1.691 0.656 0.141 0.833 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 11 4.552 1.888 0.105 0.103 0.800 0.300 N 1.429 11 residues pruned to eliminate duplicates Z: 8 10.937 1.639 0.442 0.739 1.000 0.714 N 1.412 7 residues pruned to eliminate duplicates Z: 9 9.738 1.726 0.257 0.752 1.000 0.625 CB 1.267 8 residues pruned to eliminate duplicates Z: 8 6.056 1.705 0.224 0.761 0.857 0.857 CB 1.014 8 residues pruned to eliminate duplicates Z: 9 8.770 1.731 0.532 0.764 0.875 0.625 CB 1.057 9 residues pruned to eliminate duplicates Z: 8 7.952 1.751 0.209 0.801 1.000 0.857 CB 1.091 8 residues pruned to eliminate duplicates Z: 11 7.034 1.562 0.391 0.664 0.900 0.700 CB 0.977 11 residues pruned to eliminate duplicates Z: 7 5.696 1.813 0.558 0.593 0.667 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 5.492 1.829 0.468 0.421 1.000 0.600 CB 0.993 Z: 13 4.366 1.561 0.151 0.254 0.750 0.250 N 1.241 6 residues pruned to eliminate duplicates Z: 6 2.692 1.604 0.250 0.266 0.600 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 8 5.318 1.737 0.196 0.311 1.000 0.429 CB 1.193 13 residues pruned to eliminate duplicates Z: 6 4.434 1.605 0.466 0.427 0.800 0.600 N 1.137 Z: 8 7.881 1.550 0.589 0.541 0.857 0.429 CB 1.354 5 residues pruned to eliminate duplicates Z: 6 7.416 1.538 0.333 0.817 1.000 0.800 CA 1.228 6 residues pruned to eliminate duplicates Z: 9 4.786 1.611 0.454 0.554 0.875 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 13 6.445 1.610 0.893 0.162 0.833 0.417 CB 1.106 Z: 6 4.365 1.554 1.122 0.642 0.600 0.600 N 0.863 13 residues pruned to eliminate duplicates Z: 8 4.558 1.580 0.369 0.544 0.571 0.286 O 1.335 8 residues pruned to eliminate duplicates Z: 6 4.082 1.750 0.446 0.401 0.600 0.600 CB 1.334 Z: 10 6.787 1.598 0.400 0.687 0.889 0.333 CB 0.959 6 residues pruned to eliminate duplicates Z: 8 5.867 1.741 0.116 0.727 0.857 0.857 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 5.125 1.563 0.344 0.685 0.750 0.500 CB 0.970 9 residues pruned to eliminate duplicates Z: 17 7.050 1.585 0.346 0.426 0.750 0.438 CB 1.189 11 residues pruned to eliminate duplicates Z: 10 9.667 1.567 0.472 0.779 1.000 0.556 CB 1.092 9 residues pruned to eliminate duplicates Z: 7 10.363 1.768 0.650 0.773 0.833 0.833 O 1.368 6 residues pruned to eliminate duplicates Z: 10 15.686 1.759 0.681 0.794 1.000 0.778 CB 1.367 10 residues pruned to eliminate duplicates Z: 7 16.341 2.041 0.511 0.852 1.000 1.000 CB 1.600 7 residues pruned to eliminate duplicates Z: 9 8.551 1.969 0.557 0.613 0.625 0.625 N 1.418 9 residues pruned to eliminate duplicates Z: 9 12.475 2.018 0.845 0.595 0.750 0.375 N 1.443 10 residues pruned to eliminate duplicates Z: 8 12.300 2.079 0.386 0.676 0.857 0.714 CB 1.600 8 residues pruned to eliminate duplicates Z: 7 10.803 1.949 0.317 0.600 1.000 0.333 CB 1.563 Z: 6 5.332 1.841 0.051 0.630 0.800 0.600 O 1.364 7 residues pruned to eliminate duplicates Z: 7 8.899 2.001 0.227 0.573 0.833 0.667 O 1.655 6 residues pruned to eliminate duplicates Z: 7 7.821 1.833 0.120 0.781 1.000 0.833 CB 1.214 6 residues pruned to eliminate duplicates Z: 8 9.953 1.719 0.487 0.702 0.857 0.857 CB 1.428 8 residues pruned to eliminate duplicates Z: 6 6.582 1.750 0.181 0.771 1.000 0.600 CB 1.120 6 residues pruned to eliminate duplicates Z: 10 7.912 1.628 0.177 0.621 1.000 0.556 N 1.228 9 residues pruned to eliminate duplicates Z: 6 6.745 1.916 -0.111 0.667 1.000 0.600 CB 1.518 6 residues pruned to eliminate duplicates Z: 6 9.287 1.827 0.520 0.589 1.000 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 9 4.511 1.669 0.577 0.295 0.750 0.375 CB 1.016 Z: 7 10.068 1.848 0.527 0.802 1.000 0.500 CB 1.119 9 residues pruned to eliminate duplicates Z: 7 14.999 1.962 0.646 0.850 0.833 0.833 O 1.685 7 residues pruned to eliminate duplicates Z: 8 4.374 1.941 0.356 0.437 0.571 0.143 CB 1.174 Z: 8 9.743 1.867 0.496 0.791 0.857 0.714 CB 1.191 8 residues pruned to eliminate duplicates Z: 9 14.488 1.882 0.440 0.824 1.000 0.875 CB 1.427 17 residues pruned to eliminate duplicates Z: 9 9.820 1.882 0.204 0.804 0.875 0.875 CB 1.343 9 residues pruned to eliminate duplicates Z: 8 14.803 2.013 0.274 0.837 1.000 0.714 CB 1.632 8 residues pruned to eliminate duplicates Z: 6 6.276 1.867 0.250 0.624 1.000 0.200 CB 1.070 Z: 9 4.930 1.887 0.168 0.463 0.750 0.500 CB 1.095 9 residues pruned to eliminate duplicates Z: 9 5.158 1.872 0.116 0.375 0.750 0.375 N 1.330 7 residues pruned to eliminate duplicates Z: 6 6.405 2.047 0.064 0.560 0.800 0.600 CB 1.550 6 residues pruned to eliminate duplicates Z: 18 5.278 1.649 0.136 0.334 0.824 0.529 CB 0.995 9 residues pruned to eliminate duplicates Z: 10 7.297 1.880 -0.018 0.781 1.000 0.778 CB 1.028 10 residues pruned to eliminate duplicates Z: 21 11.596 1.973 0.345 0.398 0.750 0.500 CB 1.450 18 residues pruned to eliminate duplicates Z: 18 7.438 1.902 0.107 0.291 0.765 0.412 CB 1.416 28 residues pruned to eliminate duplicates Z: 25 9.302 1.838 0.210 0.378 0.833 0.417 CB 1.167 34 residues pruned to eliminate duplicates Z: 20 11.081 1.968 0.336 0.466 0.789 0.474 CB 1.267 21 residues pruned to eliminate duplicates Z: 10 14.554 1.982 0.322 0.832 1.000 0.778 O 1.390 10 residues pruned to eliminate duplicates Z: 10 9.055 1.748 0.299 0.618 0.889 0.333 O 1.338 10 residues pruned to eliminate duplicates Z: 17 9.237 2.059 0.109 0.478 0.688 0.438 CB 1.503 17 residues pruned to eliminate duplicates Z: 26 10.111 1.811 0.501 0.425 0.720 0.480 CB 1.117 26 residues pruned to eliminate duplicates Z: 20 14.882 2.020 0.243 0.519 0.895 0.421 N 1.491 20 residues pruned to eliminate duplicates Z: 7 13.252 2.121 0.548 0.701 1.000 0.500 O 1.371 7 residues pruned to eliminate duplicates Z: 14 13.082 1.938 0.377 0.638 1.000 0.538 CB 1.195 13 residues pruned to eliminate duplicates Z: 9 16.585 2.094 0.349 0.846 1.000 0.750 CB 1.541 9 residues pruned to eliminate duplicates Z: 21 13.554 1.968 0.252 0.536 0.850 0.500 CB 1.397 21 residues pruned to eliminate duplicates Z: 25 14.079 1.862 0.405 0.551 0.833 0.458 CB 1.254 38 residues pruned to eliminate duplicates Z: 8 3.533 1.291 0.532 0.618 0.857 0.429 O 0.704 Z: 11 10.805 1.700 0.364 0.802 1.000 0.700 O 1.132 6 residues pruned to eliminate duplicates Z: 7 9.456 1.535 0.800 0.733 1.000 0.667 O 1.133 7 residues pruned to eliminate duplicates Z: 12 10.179 1.659 0.487 0.609 0.909 0.545 CB 1.234 12 residues pruned to eliminate duplicates Z: 7 7.701 1.685 0.674 0.517 0.833 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 8 5.566 1.847 0.173 0.529 0.714 0.429 N 1.321 8 residues pruned to eliminate duplicates Z: 9 11.539 1.723 0.672 0.613 0.875 0.375 N 1.454 13 residues pruned to eliminate duplicates Z: 11 13.333 1.705 0.671 0.659 0.900 0.600 N 1.419 9 residues pruned to eliminate duplicates Z: 9 8.274 1.703 0.573 0.697 0.750 0.625 N 1.217 9 residues pruned to eliminate duplicates Z: 10 5.385 1.581 0.490 0.517 0.778 0.222 N 0.963 10 residues pruned to eliminate duplicates Z: 6 10.167 2.239 0.497 0.595 0.800 0.400 CB 1.548 5 residues pruned to eliminate duplicates Z: 7 7.910 1.985 0.196 0.727 0.667 0.167 CB 1.662 Z: 7 10.041 2.089 0.312 0.780 0.833 0.333 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 7.191 2.136 0.460 0.750 0.600 0.200 CB 1.374 6 residues pruned to eliminate duplicates Z: 7 5.187 2.004 0.534 0.677 0.500 0.167 CB 1.170 7 residues pruned to eliminate duplicates Z: 7 3.143 1.858 0.255 0.378 0.667 0.333 CB 0.940 Z: 7 9.526 1.878 0.621 0.505 0.833 0.667 N 1.525 12 residues pruned to eliminate duplicates Z: 6 8.945 1.750 0.483 0.640 1.000 0.400 N 1.353 9 residues pruned to eliminate duplicates Z: 9 5.007 1.965 0.110 0.631 0.625 0.375 CB 1.148 Z: 6 4.476 1.919 -0.064 0.562 0.800 0.400 CB 1.311 8 residues pruned to eliminate duplicates Z: 10 5.792 1.843 0.080 0.581 0.889 0.333 CB 1.009 7 residues pruned to eliminate duplicates Z: 11 9.292 1.685 0.175 0.753 1.000 0.600 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 9.113 1.821 0.219 0.761 0.889 0.444 CB 1.220 10 residues pruned to eliminate duplicates Z: 10 11.046 1.841 0.798 0.662 0.667 0.444 CB 1.436 10 residues pruned to eliminate duplicates Z: 11 10.364 1.742 0.479 0.774 0.800 0.600 CB 1.248 10 residues pruned to eliminate duplicates Z: 13 7.261 1.708 0.344 0.671 0.750 0.500 CB 1.039 12 residues pruned to eliminate duplicates Z: 7 4.514 1.413 0.630 0.726 0.667 0.500 O 0.979 7 residues pruned to eliminate duplicates Z: 7 4.028 1.559 0.625 0.446 0.667 0.333 CB 1.029 6 residues pruned to eliminate duplicates Z: 7 5.202 1.780 0.481 0.716 0.833 0.667 CB 0.795 6 residues pruned to eliminate duplicates Z: 7 7.643 1.800 0.498 0.679 0.833 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 10 5.399 1.895 0.128 0.332 0.889 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 13 8.706 1.730 0.450 0.342 0.917 0.750 O 1.298 8 residues pruned to eliminate duplicates Z: 7 8.880 1.780 0.528 0.590 0.833 0.500 CB 1.468 7 residues pruned to eliminate duplicates Z: 9 10.726 1.878 0.391 0.544 1.000 0.750 O 1.390 15 residues pruned to eliminate duplicates Z: 9 7.767 1.645 0.371 0.627 1.000 0.875 O 1.080 9 residues pruned to eliminate duplicates Z: 7 8.810 1.800 0.448 0.729 0.833 0.833 O 1.347 7 residues pruned to eliminate duplicates Z: 10 7.960 1.904 0.217 0.491 0.889 0.778 O 1.299 10 residues pruned to eliminate duplicates Z: 6 5.696 1.793 0.353 0.659 0.800 0.800 N 1.132 6 residues pruned to eliminate duplicates Z: 6 4.040 1.862 0.290 0.464 0.600 0.200 N 1.301 6 residues pruned to eliminate duplicates Z: 13 6.050 1.728 0.569 0.260 0.583 0.250 N 1.454 14 residues pruned to eliminate duplicates Z: 13 15.341 1.871 0.382 0.788 0.917 0.750 O 1.451 13 residues pruned to eliminate duplicates Z: 9 8.554 1.804 0.408 0.648 0.750 0.375 N 1.383 9 residues pruned to eliminate duplicates Z: 8 7.297 1.948 0.143 0.528 0.857 0.429 N 1.406 8 residues pruned to eliminate duplicates Z: 7 8.685 1.981 0.234 0.587 1.000 0.667 CB 1.334 7 residues pruned to eliminate duplicates Z: 7 7.341 1.933 0.084 0.642 1.000 0.667 N 1.253 7 residues pruned to eliminate duplicates Z: 8 14.126 1.952 0.606 0.828 0.857 0.857 O 1.497 8 residues pruned to eliminate duplicates Z: 19 9.512 1.591 0.497 0.390 0.833 0.556 CB 1.269 19 residues pruned to eliminate duplicates Z: 15 10.417 1.940 0.314 0.541 0.786 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 8 6.694 1.939 0.312 0.576 0.714 0.714 CB 1.294 7 residues pruned to eliminate duplicates Z: 6 3.643 1.778 0.300 0.371 0.600 0.400 CB 1.348 6 residues pruned to eliminate duplicates Z: 6 2.900 1.830 0.010 0.297 0.800 0.000 CB 1.100 6 residues pruned to eliminate duplicates Z: 8 4.968 1.872 0.296 0.297 0.857 0.143 CB 1.133 8 residues pruned to eliminate duplicates Z: 15 5.792 1.872 0.400 0.186 0.786 0.286 CB 1.096 15 residues pruned to eliminate duplicates Z: 16 8.066 1.867 0.252 0.274 0.800 0.400 CB 1.440 16 residues pruned to eliminate duplicates Z: 16 6.092 1.855 0.324 0.258 0.733 0.200 CB 1.152 8 residues pruned to eliminate duplicates Z: 11 7.786 1.784 0.387 0.566 0.700 0.600 CB 1.333 43 residues pruned to eliminate duplicates Z: 10 7.276 1.700 0.618 0.545 0.667 0.444 N 1.266 10 residues pruned to eliminate duplicates Z: 20 13.023 1.860 0.624 0.421 0.789 0.368 CB 1.361 20 residues pruned to eliminate duplicates Z: 8 7.976 1.775 0.242 0.839 1.000 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 10 8.149 1.862 0.250 0.477 0.778 0.444 CB 1.536 10 residues pruned to eliminate duplicates Z: 11 7.548 1.759 0.406 0.454 0.900 0.600 CB 1.124 11 residues pruned to eliminate duplicates Z: 10 9.231 1.865 0.234 0.479 0.889 0.556 CB 1.535 10 residues pruned to eliminate duplicates Z: 9 10.078 1.895 0.730 0.479 0.750 0.375 N 1.481 9 residues pruned to eliminate duplicates Z: 6 4.469 2.101 0.370 0.347 0.600 0.200 CB 1.366 6 residues pruned to eliminate duplicates Z: 6 5.152 2.107 0.214 0.394 0.600 0.600 O 1.679 6 residues pruned to eliminate duplicates Z: 7 11.176 2.140 0.394 0.560 0.833 0.500 N 1.732 8 residues pruned to eliminate duplicates Z: 7 10.651 2.048 0.365 0.809 1.000 0.833 N 1.188 7 residues pruned to eliminate duplicates Z: 9 13.507 2.072 0.620 0.758 0.875 0.750 N 1.293 6 residues pruned to eliminate duplicates Z: 11 11.141 1.893 0.534 0.739 0.900 0.500 CB 1.088 10 residues pruned to eliminate duplicates Z: 9 12.864 2.033 0.754 0.716 1.000 0.500 N 1.049 9 residues pruned to eliminate duplicates Z: 10 10.934 1.933 0.507 0.666 0.889 0.333 CB 1.207 10 residues pruned to eliminate duplicates Z: 8 5.478 1.734 0.566 0.544 0.857 0.429 CB 0.852 8 residues pruned to eliminate duplicates Z: 10 7.197 1.957 -0.107 0.478 1.000 0.444 CB 1.405 9 residues pruned to eliminate duplicates Z: 9 8.185 1.573 0.461 0.504 1.000 0.375 CB 1.254 15 residues pruned to eliminate duplicates Z: 6 4.360 1.595 0.025 0.441 1.000 0.600 N 1.268 6 residues pruned to eliminate duplicates 232 residues left after pruning, divided into chains as follows: A: 6 B: 16 C: 6 D: 7 E: 9 F: 16 G: 8 H: 7 I: 8 J: 7 K: 9 L: 26 M: 11 N: 7 O: 18 P: 14 Q: 15 R: 20 S: 11 T: 11 CC for partial structure against native data = 12.49 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.422, Connect. = 0.575 for dens.mod. cycle 1 = 0.300, Contrast = 0.484, Connect. = 0.599 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.548, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2469 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 603 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.587 1.896 0.505 0.869 0.889 0.556 O 1.399 B: 16 8.508 1.812 0.495 0.282 0.800 0.267 CB 1.296 C: 6 6.040 1.645 0.323 0.670 0.800 0.600 CB 1.327 D: 6 8.537 2.116 0.253 0.833 1.000 0.800 CB 1.081 E: 7 5.495 1.747 0.511 0.711 0.667 0.667 CB 1.052 F: 6 5.016 2.062 0.051 0.643 0.600 0.400 CB 1.511 6 residues pruned to eliminate duplicates G: 8 8.148 1.812 0.219 0.599 0.857 0.571 O 1.480 H: 6 12.630 1.989 0.618 0.757 1.000 0.600 CB 1.396 I: 6 10.994 1.741 0.850 0.809 1.000 0.600 CB 1.166 J: 9 7.684 1.590 0.742 0.647 0.750 0.500 O 1.141 K: 12 6.407 1.862 0.341 0.424 0.727 0.455 CB 1.152 L: 9 11.384 1.712 0.623 0.853 0.875 0.750 CB 1.223 M: 8 9.028 1.730 0.558 0.879 1.000 1.000 CB 0.918 7 residues pruned to eliminate duplicates N: 7 6.466 1.554 0.468 0.817 1.000 0.333 CB 0.878 O: 9 11.524 1.948 0.362 0.892 1.000 1.000 CB 1.103 8 residues pruned to eliminate duplicates P: 7 3.281 1.802 0.201 0.339 0.833 0.500 CB 0.885 Q: 13 4.090 1.716 0.614 0.352 0.667 0.417 CB 0.751 R: 6 3.752 1.713 0.156 0.736 0.800 0.600 CB 0.857 S: 9 4.431 1.696 0.712 0.499 0.875 0.500 CB 0.618 T: 7 5.241 2.003 0.448 0.796 1.000 0.833 CB 0.569 U: 8 9.288 1.967 0.162 0.645 1.000 0.429 CB 1.342 V: 6 4.517 1.691 0.626 0.738 0.800 0.600 CB 0.742 W: 10 5.398 1.449 0.739 0.208 0.889 0.222 N 1.134 X: 7 11.949 1.879 0.339 0.809 1.000 0.667 CB 1.481 5 residues pruned to eliminate duplicates Y: 6 5.933 1.827 0.200 0.568 1.000 0.800 CB 1.134 Z: 9 11.607 1.842 0.389 0.645 1.000 0.375 CB 1.401 9 residues pruned to eliminate duplicates Z: 7 3.516 1.532 0.319 0.367 0.667 0.667 O 1.229 6 1.732 1.643 0.123 0.522 0.800 0.400 CB 0.513 ? Z: 10 9.027 1.642 0.645 0.714 0.778 0.667 CB 1.179 Z: 6 13.739 1.904 1.006 0.769 0.800 0.600 CB 1.585 Z: 8 6.028 1.858 0.195 0.749 1.000 0.571 CB 0.821 Z: 8 3.035 1.462 0.657 0.229 0.714 0.429 CB 0.909 Z: 7 2.654 1.376 0.438 0.255 0.667 0.667 C 1.088 Z: 7 3.105 1.979 0.131 0.707 0.833 0.833 CB 0.563 7 residues pruned to eliminate duplicates Z: 11 7.487 1.547 0.166 0.687 1.000 0.700 CB 1.106 Z: 7 7.010 1.645 0.097 0.849 0.833 0.833 CB 1.412 Z: 6 3.444 1.757 0.375 0.357 0.600 0.400 CB 1.240 Z: 8 6.035 1.729 0.190 0.633 0.714 0.429 CB 1.371 Z: 13 9.447 1.708 0.332 0.792 0.917 0.583 CB 1.013 Z: 6 6.554 1.647 0.281 0.840 0.800 0.800 CB 1.297 Z: 17 10.513 1.886 0.591 0.314 0.812 0.375 CB 1.324 8 residues pruned to eliminate duplicates Z: 6 3.065 1.559 0.102 0.375 1.000 0.400 CB 0.912 Z: 10 3.476 1.498 0.450 0.227 0.556 0.333 CB 1.320 10 residues pruned to eliminate duplicates Z: 7 3.009 1.719 -0.079 0.586 0.833 0.500 CB 0.858 Z: 9 7.169 1.707 0.096 0.662 1.000 0.375 CB 1.165 Z: 7 5.136 1.368 0.551 0.687 0.833 0.667 CB 0.999 Z: 7 2.165 1.532 0.448 0.248 0.500 0.500 O 1.064 Z: 6 4.001 1.600 0.542 0.291 0.800 0.800 N 1.146 Z: 7 4.602 1.738 0.391 0.608 0.667 0.500 CB 1.052 7 residues pruned to eliminate duplicates Z: 9 9.808 1.947 0.278 0.606 1.000 0.625 CB 1.260 6 1.915 1.519 1.241 0.414 0.800 0.400 CB 0.344 ? Z: 6 3.982 1.344 0.619 0.473 0.800 0.800 CB 1.052 Z: 6 3.089 1.428 0.765 0.293 0.600 0.400 CA 1.152 Z: 7 7.275 1.740 0.698 0.508 0.833 0.833 N 1.196 Z: 7 7.719 1.628 0.506 0.643 1.000 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 11 6.723 1.624 0.460 0.336 0.800 0.400 N 1.341 Z: 6 2.466 1.554 0.192 0.427 0.800 0.400 CB 0.803 Z: 8 7.155 1.537 0.984 0.359 0.857 0.143 CB 1.204 Z: 9 4.988 1.581 0.131 0.611 0.875 0.500 CB 1.015 10 residues pruned to eliminate duplicates Z: 10 11.798 1.748 0.909 0.740 0.889 0.667 CB 1.069 9 residues pruned to eliminate duplicates 6 1.972 1.232 0.476 0.298 0.800 0.600 N 0.759 ? Z: 10 5.868 1.559 0.466 0.416 0.778 0.333 N 1.202 Z: 6 2.013 1.128 0.702 0.295 0.800 0.600 O 0.737 6 1.786 1.310 0.304 0.669 0.400 0.400 N 1.000 ? Z: 7 5.202 1.689 0.245 0.628 0.833 0.833 CB 1.075 6 residues pruned to eliminate duplicates Z: 8 5.488 1.733 0.646 0.633 0.714 0.286 CB 0.898 Z: 8 6.202 1.783 -0.083 0.675 0.857 0.857 N 1.423 Z: 6 4.527 1.497 0.269 0.717 0.800 0.400 O 1.094 Z: 20 8.514 1.920 0.075 0.425 0.789 0.526 CB 1.296 7 residues pruned to eliminate duplicates Z: 12 7.625 1.756 0.300 0.773 0.818 0.545 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 3.294 1.458 0.340 0.405 0.800 0.400 O 1.041 Z: 6 2.694 1.508 0.331 0.304 0.600 0.400 CA 1.245 Z: 6 2.999 1.850 0.040 0.448 0.600 0.400 N 1.226 6 residues pruned to eliminate duplicates Z: 10 4.269 1.688 0.275 0.414 0.889 0.556 CB 0.814 10 residues pruned to eliminate duplicates Z: 9 6.832 1.915 0.369 0.661 0.625 0.625 CB 1.269 Z: 9 2.435 1.609 0.399 0.357 0.625 0.375 CB 0.714 Z: 6 2.070 1.760 -0.132 0.100 0.800 0.600 O 1.263 Z: 10 5.089 1.524 0.788 0.303 0.667 0.333 CB 1.163 Z: 9 6.515 1.893 0.320 0.424 0.875 0.625 CB 1.141 9 residues pruned to eliminate duplicates 6 1.638 1.201 0.157 0.724 0.800 0.600 O 0.538 ? Z: 7 2.025 1.606 -0.174 0.428 0.667 0.500 CB 1.008 Z: 8 6.218 1.726 0.304 0.788 0.857 0.714 CB 0.946 6 residues pruned to eliminate duplicates Z: 7 3.803 1.666 0.379 0.307 0.667 0.667 O 1.257 Z: 10 4.737 1.580 0.211 0.292 0.778 0.444 N 1.341 11 residues pruned to eliminate duplicates Z: 6 2.069 1.508 0.495 0.239 0.600 0.200 CB 0.925 Z: 7 3.585 0.992 0.532 0.718 1.000 1.000 O 0.790 Z: 7 3.371 1.476 0.188 0.425 0.833 0.500 N 1.019 Z: 10 4.358 1.595 0.273 0.230 0.889 0.667 N 1.102 Z: 7 4.683 1.475 1.288 0.372 0.667 0.333 CB 0.974 Z: 6 2.076 1.350 0.523 0.315 0.600 0.400 CB 0.923 Z: 7 3.924 1.556 0.127 0.512 0.833 0.667 CB 1.083 Z: 7 3.134 1.491 0.721 0.248 0.667 0.667 CB 1.000 6 residues pruned to eliminate duplicates Z: 14 4.401 1.613 0.102 0.238 0.692 0.308 CB 1.344 Z: 6 2.809 1.429 0.371 0.297 0.600 0.400 N 1.340 Z: 7 3.689 1.537 0.613 0.247 0.667 0.333 O 1.220 Z: 8 6.327 1.766 0.374 0.564 0.714 0.286 CB 1.297 7 residues pruned to eliminate duplicates Z: 6 5.874 1.389 0.670 0.837 0.800 0.600 N 1.059 Z: 7 4.004 1.543 0.241 0.385 1.000 0.333 CB 0.964 Z: 9 4.163 1.493 0.561 0.249 0.875 0.500 N 0.963 Z: 10 2.486 1.442 0.533 0.268 0.556 0.333 N 0.879 10 residues pruned to eliminate duplicates Z: 9 4.501 1.648 0.480 0.558 0.875 0.750 CB 0.704 9 residues pruned to eliminate duplicates Z: 10 4.362 1.399 0.265 0.387 0.778 0.667 O 1.190 6 residues pruned to eliminate duplicates Z: 6 5.426 1.751 0.057 0.596 1.000 0.600 O 1.197 Z: 8 2.629 1.716 0.126 0.178 0.571 0.429 CB 1.327 Z: 6 2.737 1.215 0.451 0.390 0.800 0.600 O 0.976 Z: 6 2.523 1.546 0.044 0.238 1.000 0.800 CB 0.947 Z: 6 2.404 1.226 0.295 0.345 0.800 0.400 CB 1.001 Z: 11 5.582 1.661 0.257 0.445 0.800 0.600 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 4.306 1.686 0.091 0.617 0.875 0.375 CB 0.846 7 residues pruned to eliminate duplicates Z: 12 3.719 1.571 0.159 0.239 0.818 0.455 CB 1.019 Z: 10 3.565 1.553 0.043 0.251 1.000 0.556 CB 0.978 Z: 6 4.824 1.658 1.245 0.316 0.600 0.400 N 1.183 Z: 9 2.912 1.673 0.348 0.730 0.750 0.625 CB 0.495 9 residues pruned to eliminate duplicates Z: 8 2.009 1.447 0.051 0.214 0.714 0.429 CB 0.979 Z: 7 2.923 1.491 0.365 0.418 0.667 0.333 CB 0.958 Z: 9 7.060 1.612 0.647 0.663 0.750 0.625 CB 1.077 Z: 10 5.463 1.793 0.198 0.413 0.667 0.222 N 1.393 10 residues pruned to eliminate duplicates Z: 8 5.762 1.704 0.352 0.476 0.857 0.714 CB 1.130 Z: 7 13.817 1.694 0.852 0.870 1.000 0.667 N 1.312 Z: 8 4.787 1.366 0.342 0.337 1.000 0.429 O 1.179 8 residues pruned to eliminate duplicates Z: 8 4.070 1.315 0.655 0.416 0.857 0.571 CB 0.900 Z: 7 5.455 1.853 0.643 0.773 0.667 0.667 CB 0.862 7 residues pruned to eliminate duplicates Z: 8 3.227 1.592 0.010 0.513 0.857 0.571 N 0.873 5 residues pruned to eliminate duplicates Z: 8 3.456 1.720 -0.297 0.428 1.000 0.714 CB 1.164 Z: 12 4.394 1.497 1.155 0.187 0.727 0.182 CB 0.822 Z: 7 5.193 1.697 0.359 0.699 0.667 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 10 3.467 1.365 0.566 0.324 0.667 0.333 CB 0.984 Z: 7 3.726 1.701 0.541 0.249 0.833 0.667 CB 0.930 Z: 6 2.575 1.268 0.227 0.528 0.800 0.600 CB 0.899 Z: 6 2.385 1.249 -0.017 0.529 0.800 0.400 O 1.056 Z: 17 5.817 1.282 0.684 0.379 0.875 0.375 N 0.875 Z: 8 3.853 1.481 0.186 0.536 0.857 0.429 CB 0.933 Z: 20 6.935 1.873 0.191 0.447 0.684 0.421 CB 1.102 20 residues pruned to eliminate duplicates 7 1.713 1.100 0.021 0.334 1.000 0.500 CB 0.747 ? Z: 7 4.095 1.523 0.416 0.523 0.833 0.333 N 0.910 5 residues pruned to eliminate duplicates Z: 6 3.124 1.220 0.454 0.448 1.000 0.800 N 0.831 Z: 8 4.621 1.368 0.921 0.262 0.857 0.429 CB 1.018 Z: 16 4.570 1.509 0.337 0.189 0.733 0.400 CB 1.156 Z: 6 2.691 1.293 0.440 0.425 1.000 0.400 CB 0.700 Z: 11 4.781 1.348 0.349 0.377 0.900 0.500 O 1.054 Z: 9 4.868 1.666 0.179 0.487 0.875 0.500 CB 1.015 Using tripeptides from previous cycle as seeds Z: 6 4.569 1.556 0.385 0.650 0.800 0.600 CB 1.031 Z: 6 9.250 1.839 0.276 0.856 1.000 1.000 CB 1.300 6 residues pruned to eliminate duplicates Z: 7 6.726 1.654 0.327 0.847 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 10 6.701 1.543 0.384 0.417 1.000 0.556 CB 1.141 8 residues pruned to eliminate duplicates Z: 18 17.339 1.760 0.690 0.844 0.941 0.706 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 10.200 1.732 0.855 0.625 0.857 0.429 O 1.244 8 residues pruned to eliminate duplicates Z: 11 14.187 1.924 0.633 0.464 0.900 0.400 O 1.647 11 residues pruned to eliminate duplicates Z: 11 4.165 1.752 0.519 0.401 0.600 0.300 CB 0.916 11 residues pruned to eliminate duplicates Z: 10 7.765 1.899 0.352 0.649 0.667 0.444 N 1.316 10 residues pruned to eliminate duplicates Z: 12 7.068 1.959 0.425 0.396 0.545 0.364 CB 1.561 12 residues pruned to eliminate duplicates Z: 13 11.620 1.803 0.638 0.582 0.750 0.583 N 1.400 13 residues pruned to eliminate duplicates Z: 12 12.875 1.924 0.450 0.695 0.818 0.455 CB 1.423 12 residues pruned to eliminate duplicates Z: 15 13.146 1.875 0.642 0.603 0.786 0.500 CB 1.317 15 residues pruned to eliminate duplicates Z: 10 10.313 1.956 0.490 0.652 0.778 0.333 CB 1.317 19 residues pruned to eliminate duplicates Z: 14 17.044 1.784 0.561 0.831 1.000 0.538 CB 1.276 13 residues pruned to eliminate duplicates Z: 16 16.406 1.858 0.615 0.780 0.867 0.733 CB 1.272 16 residues pruned to eliminate duplicates Z: 7 12.291 2.141 0.193 0.776 1.000 0.833 CB 1.540 7 residues pruned to eliminate duplicates Z: 6 5.439 1.863 0.005 0.549 0.800 0.600 CB 1.548 Z: 7 9.883 1.780 0.297 0.894 1.000 1.000 CB 1.254 8 residues pruned to eliminate duplicates Z: 7 9.929 1.831 0.388 0.883 1.000 1.000 CB 1.153 7 residues pruned to eliminate duplicates Z: 7 10.074 1.851 0.219 0.855 1.000 0.833 CB 1.346 7 residues pruned to eliminate duplicates Z: 6 4.553 1.403 0.502 0.769 1.000 0.600 O 0.761 5 residues pruned to eliminate duplicates Z: 8 9.649 1.674 0.471 0.751 1.000 0.714 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 5.046 1.693 0.549 0.594 0.667 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 3.428 1.748 0.258 0.124 0.714 0.286 CB 1.323 Z: 6 2.330 1.160 0.477 0.381 0.800 0.600 N 0.864 8 residues pruned to eliminate duplicates Z: 7 3.051 1.268 0.658 0.278 0.833 0.333 CB 0.913 4 residues pruned to eliminate duplicates Z: 8 4.101 1.701 0.346 0.403 0.714 0.571 CB 1.050 8 residues pruned to eliminate duplicates Z: 19 6.278 1.762 0.458 0.206 0.556 0.389 CB 1.469 23 residues pruned to eliminate duplicates Z: 9 8.412 1.789 0.494 0.715 1.000 0.625 CB 0.916 9 residues pruned to eliminate duplicates Z: 13 6.353 1.775 0.598 0.400 0.583 0.083 CB 1.231 13 residues pruned to eliminate duplicates Z: 19 4.713 1.738 0.138 0.354 0.722 0.333 CB 0.910 27 residues pruned to eliminate duplicates Z: 9 11.623 1.853 0.572 0.713 0.875 0.375 CB 1.330 10 residues pruned to eliminate duplicates Z: 10 10.418 1.823 0.283 0.784 1.000 0.556 CB 1.156 9 residues pruned to eliminate duplicates Z: 10 12.648 1.778 0.429 0.772 1.000 0.444 CB 1.305 19 residues pruned to eliminate duplicates Z: 8 5.570 1.678 0.600 0.554 0.714 0.000 CB 1.042 8 residues pruned to eliminate duplicates Z: 7 11.046 2.114 0.611 0.693 0.667 0.500 N 1.665 7 residues pruned to eliminate duplicates Z: 8 11.433 2.072 0.784 0.584 0.714 0.286 O 1.509 17 residues pruned to eliminate duplicates Z: 9 12.448 2.062 0.560 0.711 0.750 0.250 N 1.507 9 residues pruned to eliminate duplicates Z: 9 12.160 1.898 0.868 0.466 0.875 0.375 O 1.434 9 residues pruned to eliminate duplicates Z: 9 16.142 2.093 0.550 0.562 1.000 0.500 N 1.656 10 residues pruned to eliminate duplicates Z: 7 5.546 1.900 0.132 0.669 0.833 0.500 CB 1.081 6 residues pruned to eliminate duplicates Z: 7 10.595 1.935 0.357 0.760 1.000 0.833 O 1.308 Z: 7 12.849 2.040 0.324 0.763 1.000 0.667 O 1.538 6 residues pruned to eliminate duplicates Z: 7 9.182 1.889 0.290 0.643 0.833 0.500 N 1.617 7 residues pruned to eliminate duplicates Z: 8 8.576 1.985 0.144 0.702 0.857 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 7 13.308 2.075 0.269 0.760 1.000 0.833 O 1.638 8 residues pruned to eliminate duplicates Z: 8 11.194 1.939 0.238 0.641 1.000 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 10 4.518 1.709 -0.079 0.434 0.889 0.444 CB 1.152 Z: 7 9.282 1.938 0.485 0.826 1.000 0.667 CB 0.993 10 residues pruned to eliminate duplicates Z: 7 11.494 1.945 0.433 0.805 1.000 0.833 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 6.887 1.859 0.069 0.760 0.833 0.667 O 1.348 7 residues pruned to eliminate duplicates Z: 7 5.314 1.754 0.828 0.269 0.667 0.333 CB 1.320 7 residues pruned to eliminate duplicates Z: 9 9.382 2.010 0.023 0.837 0.875 0.625 CB 1.378 Z: 10 11.585 1.930 0.251 0.885 1.000 0.778 CB 1.154 9 residues pruned to eliminate duplicates Z: 10 7.985 1.881 0.056 0.775 0.889 0.333 CB 1.182 10 residues pruned to eliminate duplicates Z: 8 15.417 2.047 0.514 0.850 1.000 0.857 CB 1.393 10 residues pruned to eliminate duplicates Z: 12 10.982 1.743 0.308 0.732 1.000 0.727 CB 1.179 10 residues pruned to eliminate duplicates Z: 9 11.221 2.040 0.354 0.832 0.875 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 4.947 1.883 0.290 0.433 0.857 0.571 CB 0.962 8 residues pruned to eliminate duplicates Z: 6 4.255 1.674 0.575 0.256 0.800 0.000 N 1.194 3 residues pruned to eliminate duplicates Z: 11 9.548 1.867 0.434 0.553 0.800 0.500 N 1.339 11 residues pruned to eliminate duplicates Z: 17 6.814 1.900 0.376 0.265 0.688 0.250 CB 1.238 17 residues pruned to eliminate duplicates Z: 8 5.322 1.990 0.348 0.415 0.571 0.429 N 1.435 8 residues pruned to eliminate duplicates Z: 20 16.353 2.028 0.276 0.516 0.947 0.632 O 1.506 49 residues pruned to eliminate duplicates Z: 11 9.564 1.810 0.126 0.764 0.900 0.900 CB 1.304 11 residues pruned to eliminate duplicates Z: 19 10.167 1.874 0.211 0.444 0.833 0.389 CB 1.343 19 residues pruned to eliminate duplicates Z: 20 8.751 1.844 0.158 0.382 0.737 0.421 N 1.447 20 residues pruned to eliminate duplicates Z: 20 12.452 1.962 0.430 0.358 0.737 0.526 CB 1.610 20 residues pruned to eliminate duplicates Z: 17 10.712 1.994 0.299 0.399 0.812 0.312 CB 1.415 16 residues pruned to eliminate duplicates Z: 7 6.857 1.964 0.405 0.504 0.833 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 26 17.891 1.933 0.411 0.552 0.880 0.560 N 1.417 24 residues pruned to eliminate duplicates Z: 9 15.084 2.115 0.523 0.804 0.875 0.625 N 1.451 11 residues pruned to eliminate duplicates Z: 9 13.523 1.976 0.386 0.732 1.000 0.500 N 1.416 9 residues pruned to eliminate duplicates Z: 17 14.668 2.054 0.340 0.448 0.938 0.438 CB 1.499 17 residues pruned to eliminate duplicates Z: 21 15.017 1.955 0.425 0.523 0.850 0.700 N 1.386 21 residues pruned to eliminate duplicates Z: 8 9.035 1.791 0.549 0.593 1.000 0.571 N 1.126 8 residues pruned to eliminate duplicates Z: 8 12.067 2.144 0.426 0.624 0.857 0.857 CB 1.549 8 residues pruned to eliminate duplicates Z: 24 17.084 1.915 0.401 0.510 0.913 0.348 CB 1.440 22 residues pruned to eliminate duplicates Z: 10 15.456 1.924 0.627 0.752 1.000 0.556 N 1.314 10 residues pruned to eliminate duplicates Z: 16 12.921 1.926 0.196 0.602 1.000 0.667 CB 1.314 14 residues pruned to eliminate duplicates Z: 12 12.565 1.525 0.865 0.725 0.909 0.636 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 10.993 1.644 1.106 0.781 0.857 0.714 O 1.093 19 residues pruned to eliminate duplicates Z: 7 3.532 1.914 0.696 0.403 0.333 0.333 CB 1.476 7 residues pruned to eliminate duplicates Z: 7 4.014 1.851 0.488 0.377 0.667 0.500 CB 1.018 7 residues pruned to eliminate duplicates Z: 7 4.709 1.766 0.546 0.185 0.833 0.500 O 1.234 7 residues pruned to eliminate duplicates Z: 7 5.967 1.860 0.053 0.564 0.833 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 4.066 1.771 0.048 0.475 0.800 0.400 O 1.255 6 residues pruned to eliminate duplicates Z: 8 6.487 1.808 0.515 0.398 0.714 0.429 N 1.396 Z: 10 8.404 1.679 0.297 0.696 0.889 0.556 CB 1.210 8 residues pruned to eliminate duplicates Z: 7 15.569 2.024 0.605 0.825 1.000 0.833 N 1.477 6 residues pruned to eliminate duplicates Z: 6 5.299 2.031 0.483 0.635 0.600 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 8 9.988 2.080 0.233 0.657 1.000 0.571 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 8.556 1.821 0.420 0.548 1.000 0.500 CB 1.289 5 residues pruned to eliminate duplicates Z: 6 9.152 2.202 0.696 0.638 0.600 0.600 CB 1.606 6 residues pruned to eliminate duplicates Z: 7 2.157 1.857 -0.057 0.083 0.667 0.333 CB 1.293 Z: 7 3.602 1.690 0.071 0.381 0.833 0.167 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 2.287 1.483 0.151 0.283 1.000 0.400 CB 0.765 Z: 10 8.239 1.820 0.018 0.717 0.889 0.444 CB 1.371 8 residues pruned to eliminate duplicates Z: 7 4.186 1.838 0.010 0.323 0.833 0.167 O 1.341 7 residues pruned to eliminate duplicates Z: 12 9.062 1.818 0.128 0.770 0.909 0.455 CB 1.154 10 residues pruned to eliminate duplicates Z: 10 7.640 1.853 -0.017 0.766 1.000 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 14 9.232 1.763 0.132 0.593 0.923 0.462 CB 1.272 14 residues pruned to eliminate duplicates Z: 9 6.625 1.764 0.370 0.690 0.750 0.125 CB 1.086 9 residues pruned to eliminate duplicates Z: 12 10.133 1.822 0.349 0.646 0.909 0.545 CB 1.192 12 residues pruned to eliminate duplicates Z: 11 8.704 1.923 0.032 0.764 0.800 0.300 CB 1.372 11 residues pruned to eliminate duplicates Z: 13 7.890 1.739 0.422 0.496 0.750 0.250 CB 1.234 13 residues pruned to eliminate duplicates Z: 9 7.433 1.856 0.446 0.437 0.750 0.500 CB 1.394 9 residues pruned to eliminate duplicates Z: 6 6.275 1.721 0.261 0.619 1.000 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 15 16.485 1.802 0.536 0.650 1.000 0.857 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 5.049 1.659 0.110 0.758 0.857 0.714 CB 0.961 8 residues pruned to eliminate duplicates Z: 14 6.313 1.598 0.574 0.267 0.692 0.385 O 1.310 14 residues pruned to eliminate duplicates Z: 10 10.144 1.906 0.429 0.507 0.889 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 13 8.877 1.720 0.623 0.297 0.833 0.333 N 1.382 13 residues pruned to eliminate duplicates Z: 14 10.193 1.775 0.288 0.508 0.846 0.615 CB 1.451 13 residues pruned to eliminate duplicates Z: 9 8.507 1.684 0.286 0.612 1.000 0.875 O 1.248 9 residues pruned to eliminate duplicates Z: 12 13.132 1.907 0.536 0.515 0.909 0.727 CB 1.465 12 residues pruned to eliminate duplicates Z: 6 5.287 1.891 0.091 0.726 0.800 0.600 O 1.169 6 residues pruned to eliminate duplicates Z: 11 7.909 1.834 0.228 0.386 0.900 0.400 CB 1.393 11 residues pruned to eliminate duplicates Z: 6 5.516 1.754 0.098 0.659 0.800 0.600 O 1.381 6 residues pruned to eliminate duplicates Z: 7 5.750 1.627 0.486 0.502 0.833 0.833 N 1.162 7 residues pruned to eliminate duplicates Z: 9 3.569 1.921 0.002 0.308 0.625 0.375 CB 1.298 21 residues pruned to eliminate duplicates Z: 11 7.934 2.006 0.361 0.451 0.700 0.500 CB 1.381 11 residues pruned to eliminate duplicates Z: 14 7.336 1.899 0.254 0.427 0.692 0.385 CB 1.331 14 residues pruned to eliminate duplicates Z: 18 8.184 1.975 0.152 0.421 0.706 0.529 CB 1.343 Z: 7 3.646 1.581 0.237 0.398 0.833 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 11 7.834 1.989 0.226 0.487 0.800 0.500 CB 1.287 27 residues pruned to eliminate duplicates Z: 12 5.167 1.759 0.317 0.457 0.636 0.182 CB 1.104 18 residues pruned to eliminate duplicates Z: 8 7.196 1.824 0.589 0.514 0.714 0.143 N 1.296 12 residues pruned to eliminate duplicates Z: 8 5.594 1.763 0.399 0.608 0.571 0.429 CB 1.354 8 residues pruned to eliminate duplicates Z: 19 8.004 1.919 0.276 0.274 0.722 0.278 CB 1.379 19 residues pruned to eliminate duplicates Z: 8 11.450 1.987 0.407 0.512 1.000 0.571 N 1.530 6 residues pruned to eliminate duplicates Z: 6 5.652 1.896 0.257 0.724 0.600 0.400 N 1.445 6 residues pruned to eliminate duplicates Z: 8 10.486 2.005 0.087 0.750 1.000 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 7 5.308 1.794 0.440 0.666 0.667 0.500 CB 1.079 4 residues pruned to eliminate duplicates Z: 8 11.688 2.001 0.465 0.716 0.857 0.571 CB 1.445 8 residues pruned to eliminate duplicates Z: 15 8.953 1.858 0.400 0.467 0.786 0.500 CB 1.211 16 residues pruned to eliminate duplicates Z: 7 7.280 2.002 0.252 0.587 0.833 0.167 N 1.309 7 residues pruned to eliminate duplicates Z: 9 11.896 2.030 0.325 0.649 0.875 0.375 N 1.556 8 residues pruned to eliminate duplicates Z: 8 14.719 1.978 0.584 0.701 1.000 0.714 N 1.479 10 residues pruned to eliminate duplicates Z: 6 13.247 2.030 0.658 0.769 1.000 0.800 N 1.387 6 residues pruned to eliminate duplicates Z: 9 9.190 2.075 0.370 0.506 0.750 0.625 CB 1.514 7 residues pruned to eliminate duplicates Z: 7 6.112 1.818 0.329 0.701 1.000 0.500 N 0.860 7 residues pruned to eliminate duplicates Z: 10 13.017 2.095 0.425 0.631 0.889 0.667 N 1.446 9 residues pruned to eliminate duplicates Z: 9 12.453 2.106 0.382 0.697 1.000 0.500 N 1.263 9 residues pruned to eliminate duplicates Z: 11 11.995 1.975 0.564 0.695 0.900 0.600 CB 1.142 11 residues pruned to eliminate duplicates Z: 13 9.389 1.779 0.149 0.568 0.917 0.583 CB 1.354 248 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 7 D: 7 E: 6 F: 6 G: 6 H: 6 I: 8 J: 17 K: 6 L: 10 M: 10 N: 7 O: 10 P: 28 Q: 12 R: 9 S: 7 T: 13 U: 16 V: 20 W: 11 X: 12 CC for partial structure against native data = 15.49 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.448, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.560, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.643 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.662 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.664 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.666 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2539 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 608 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.364 1.598 0.708 0.667 0.800 0.800 CB 0.942 B: 6 3.693 1.483 0.465 0.292 0.800 0.400 O 1.199 C: 8 11.272 1.972 0.374 0.723 0.857 0.571 CB 1.500 D: 8 11.105 1.947 0.232 0.734 1.000 0.571 O 1.418 8 residues pruned to eliminate duplicates E: 7 4.370 1.803 0.204 0.446 0.667 0.500 CB 1.304 F: 6 3.909 1.744 0.539 0.453 0.600 0.400 CB 1.139 G: 6 9.371 1.791 0.226 0.853 1.000 1.000 CB 1.411 H: 6 5.785 1.874 0.612 0.422 0.600 0.400 O 1.548 I: 8 4.970 1.481 0.631 0.879 1.000 0.857 CB 0.564 J: 6 2.085 1.433 0.208 0.268 0.800 0.600 N 0.877 K: 6 6.359 1.974 0.513 0.636 1.000 0.800 CB 0.838 L: 7 9.317 1.814 0.656 0.792 0.833 0.833 N 1.177 M: 14 8.971 1.808 0.423 0.401 0.769 0.538 CB 1.396 N: 11 5.344 1.498 0.345 0.537 1.000 0.600 CB 0.808 O: 6 8.162 1.823 0.334 0.758 0.800 0.400 CB 1.491 P: 10 6.304 1.763 0.307 0.525 0.778 0.556 CB 1.144 Q: 9 7.753 1.811 0.473 0.695 0.750 0.375 CB 1.147 7 residues pruned to eliminate duplicates R: 6 4.903 1.783 0.271 0.484 0.800 0.800 CB 1.229 S: 7 9.471 1.827 0.075 0.857 1.000 0.667 CB 1.451 T: 6 4.967 1.732 0.205 0.526 0.800 0.800 CB 1.296 U: 6 4.373 1.905 0.289 0.376 0.800 0.400 CB 1.137 V: 7 3.600 1.388 0.173 0.714 0.833 0.667 CB 0.892 W: 6 8.769 1.738 0.547 0.798 1.000 0.800 CB 1.123 6 residues pruned to eliminate duplicates X: 7 10.079 1.891 0.422 0.769 1.000 1.000 CB 1.206 6 residues pruned to eliminate duplicates Y: 6 5.847 1.850 0.176 0.712 1.000 0.400 CB 0.991 Z: 7 7.076 1.602 0.534 0.698 0.833 0.667 CB 1.178 Z: 8 7.604 1.758 0.547 0.786 1.000 0.714 CB 0.821 Z: 6 11.724 1.844 0.912 0.782 1.000 1.000 CB 1.160 5 residues pruned to eliminate duplicates Z: 19 8.483 1.814 0.297 0.442 0.722 0.444 CB 1.250 Z: 9 10.033 1.895 0.202 0.719 0.875 0.750 CB 1.460 9 residues pruned to eliminate duplicates Z: 7 3.158 1.630 0.281 0.404 0.667 0.500 N 1.024 Z: 6 3.484 1.730 0.109 0.481 0.800 0.800 CB 1.035 Z: 7 5.962 1.475 1.022 0.510 1.000 0.833 CB 0.808 Z: 6 2.704 1.486 0.665 0.328 0.600 0.400 N 0.983 7 1.823 1.318 0.342 0.321 0.500 0.333 O 1.024 ? Z: 7 7.493 1.676 0.665 0.432 1.000 0.667 CB 1.176 Z: 7 3.706 1.698 0.127 0.459 0.833 0.500 CB 0.990 Z: 9 2.920 1.518 0.916 0.184 0.500 0.250 N 1.037 Z: 6 3.851 1.221 0.204 0.852 1.000 0.800 N 0.867 Z: 6 2.003 1.651 1.467 0.296 0.600 0.400 CB 0.461 Z: 7 3.126 1.529 0.414 0.379 0.500 0.333 N 1.343 Z: 7 5.263 1.824 0.257 0.474 0.833 0.500 CB 1.155 Z: 6 2.871 1.306 0.770 0.486 0.600 0.400 CB 0.939 Z: 9 2.460 1.653 0.175 0.207 0.625 0.250 CB 1.013 Z: 6 3.171 1.426 0.277 0.316 0.800 0.800 C 1.193 7 1.899 1.460 0.292 0.225 0.500 0.500 N 1.134 ? Z: 15 9.231 1.857 0.307 0.456 0.786 0.286 CB 1.352 15 residues pruned to eliminate duplicates Z: 6 3.601 1.532 0.727 0.298 0.600 0.400 CB 1.271 Z: 8 4.585 1.489 0.276 0.453 0.857 0.286 N 1.116 Z: 6 6.578 1.385 0.592 0.765 1.000 0.800 O 1.055 Z: 7 4.142 1.520 0.391 0.680 0.833 0.500 CB 0.813 10 1.637 1.289 0.237 0.155 0.667 0.222 O 0.785 ? Z: 6 5.074 1.759 0.256 0.615 0.800 0.600 N 1.151 Z: 6 3.243 1.369 0.174 0.786 0.800 0.600 CB 0.878 Z: 7 2.918 1.282 0.849 0.436 0.667 0.667 N 0.805 Z: 8 5.968 1.805 0.316 0.464 0.857 0.429 N 1.149 Z: 11 3.271 1.303 0.779 0.351 0.700 0.300 CB 0.749 8 residues pruned to eliminate duplicates 6 1.705 1.249 0.427 0.290 0.600 0.400 CA 0.902 ? Z: 6 2.927 1.857 0.383 0.836 1.000 0.800 CB 0.381 4 residues pruned to eliminate duplicates 7 1.973 1.461 0.142 0.477 0.667 0.333 O 0.741 ? Z: 12 6.835 1.750 0.145 0.487 0.818 0.545 CB 1.273 Z: 11 5.552 1.489 0.688 0.329 0.800 0.400 CB 1.053 Z: 9 3.750 1.725 0.537 0.177 0.750 0.500 N 0.984 Z: 6 4.208 1.504 1.034 0.296 0.600 0.400 N 1.289 6 0.875 1.628 0.101 0.629 1.000 0.200 CB 0.193 ? Z: 6 8.656 1.536 0.506 0.754 1.000 0.800 CB 1.334 Z: 9 3.890 1.553 0.113 0.285 0.875 0.375 CB 1.159 6 1.750 1.605 0.094 0.357 0.600 0.400 CB 0.867 ? Z: 8 3.654 1.445 0.602 0.354 0.714 0.429 O 0.978 Z: 6 4.200 1.873 0.333 0.449 0.800 0.400 CB 0.991 Z: 7 5.074 1.419 0.354 0.407 1.000 0.500 O 1.188 Z: 7 3.239 1.712 -0.208 0.729 1.000 0.333 O 0.794 Z: 7 4.843 1.468 1.323 0.302 0.667 0.333 O 1.084 Z: 8 3.142 1.419 0.207 0.508 0.857 0.571 CB 0.802 Z: 6 2.734 1.757 -0.045 0.270 0.800 0.600 CB 1.183 Z: 8 2.207 1.566 0.577 0.202 0.571 0.286 CB 0.843 Z: 8 6.091 1.819 0.508 0.299 0.857 0.429 CB 1.225 Z: 7 3.128 1.351 0.117 0.603 1.000 0.667 CB 0.767 Z: 12 3.966 1.383 0.423 0.229 0.818 0.455 CB 1.018 Z: 7 2.459 1.725 0.191 0.242 0.667 0.333 CB 0.987 Z: 7 4.884 1.437 0.506 0.443 0.833 0.500 CB 1.172 Z: 7 3.771 1.417 0.286 0.493 0.833 0.500 CB 1.021 Z: 7 4.339 1.671 0.956 0.249 0.833 0.500 N 0.869 Z: 15 4.740 1.641 0.094 0.279 0.857 0.429 CB 1.057 Z: 8 4.014 1.405 0.721 0.191 0.714 0.429 N 1.271 Z: 10 5.022 1.698 0.223 0.413 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 9.036 1.814 0.786 0.603 0.800 0.400 O 1.413 Z: 7 2.196 1.337 1.021 0.161 0.667 0.000 CB 0.753 Z: 6 2.713 1.497 0.277 0.421 0.800 0.600 CB 0.862 Z: 9 2.614 1.680 0.585 0.202 0.500 0.250 CB 0.990 Z: 9 5.419 1.523 0.321 0.389 1.000 0.500 N 1.070 Z: 8 5.527 1.506 0.567 0.434 0.714 0.429 CB 1.326 8 residues pruned to eliminate duplicates 6 1.426 1.400 0.104 0.299 0.600 0.600 N 0.861 ? Z: 7 3.875 1.633 0.849 0.670 0.667 0.667 CB 0.672 Z: 13 3.485 1.528 0.324 0.256 0.583 0.250 CB 1.127 Z: 11 4.269 1.668 0.562 0.403 0.700 0.400 CB 0.819 Z: 11 4.132 1.599 0.428 0.149 0.800 0.500 CB 1.103 Z: 10 3.940 1.650 0.137 0.216 0.667 0.333 CB 1.467 Z: 10 6.841 1.629 0.512 0.269 0.889 0.333 CB 1.354 Z: 9 6.947 1.863 0.246 0.417 0.875 0.625 CB 1.319 9 residues pruned to eliminate duplicates Z: 6 3.078 1.638 0.117 0.386 0.800 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 7 3.355 1.342 0.389 0.704 0.833 0.833 CB 0.732 8 1.400 1.312 0.511 0.087 0.714 0.286 CB 0.637 ? 6 1.500 1.490 0.000 0.293 0.600 0.600 O 0.947 ? Z: 9 2.519 1.589 0.793 0.180 0.500 0.500 CB 0.919 Z: 9 5.079 1.496 0.693 0.415 0.750 0.500 N 1.033 Z: 14 5.376 1.738 0.156 0.269 0.692 0.462 N 1.394 9 residues pruned to eliminate duplicates Z: 6 2.059 1.304 0.208 0.455 0.800 0.800 CB 0.765 Z: 9 2.603 1.528 0.399 0.187 0.625 0.375 CB 1.003 Z: 6 2.167 1.470 -0.024 0.100 1.000 1.000 N 1.126 Z: 7 3.852 1.371 0.468 0.694 1.000 0.833 O 0.655 Z: 7 3.297 1.242 -0.034 0.840 1.000 0.667 CB 0.837 Z: 11 4.856 1.566 0.207 0.387 0.800 0.500 N 1.145 Z: 11 4.226 1.602 0.523 0.352 0.700 0.400 CB 0.918 Z: 14 5.585 1.679 0.314 0.252 0.769 0.385 CB 1.214 6 residues pruned to eliminate duplicates Z: 10 3.589 1.505 0.448 0.329 0.556 0.222 N 1.192 Z: 7 2.270 1.323 0.080 0.420 0.833 0.167 CB 0.846 Z: 7 6.309 1.876 0.648 0.563 0.667 0.333 CB 1.175 Z: 6 4.970 1.540 0.369 0.355 1.000 0.600 N 1.233 Z: 8 5.777 1.539 0.185 0.737 0.857 0.714 CB 1.130 Z: 7 2.729 1.492 0.397 0.246 1.000 0.500 CB 0.717 Z: 8 9.230 1.658 0.962 0.410 0.857 0.429 N 1.375 7 1.241 1.278 0.775 0.248 0.333 0.333 O 0.896 ? Z: 9 4.469 1.505 0.433 0.322 0.750 0.375 CB 1.189 Z: 9 3.740 1.545 0.334 0.291 0.625 0.375 CB 1.298 Z: 14 3.192 1.140 0.563 0.403 0.692 0.308 N 0.795 6 residues pruned to eliminate duplicates Z: 8 4.115 1.753 0.642 0.357 0.571 0.429 CB 1.103 Z: 6 2.159 1.308 -0.149 0.360 1.000 0.600 N 1.008 Z: 6 5.214 1.648 0.708 0.329 0.800 0.600 CA 1.249 Z: 7 5.613 1.564 0.805 0.399 0.667 0.500 CB 1.354 Z: 6 4.373 1.602 0.233 0.494 1.000 0.600 CB 0.996 Z: 6 3.521 1.706 0.833 0.100 0.600 0.200 N 1.399 Z: 7 2.382 1.260 0.868 0.482 0.833 0.333 CB 0.505 7 1.479 1.575 0.083 0.200 0.667 0.333 CB 0.759 ? Z: 8 2.074 1.421 0.411 0.472 0.571 0.429 CB 0.704 Z: 8 2.579 1.513 1.145 0.220 0.429 0.143 N 0.973 Z: 8 4.329 1.497 0.418 0.366 0.714 0.429 N 1.247 Z: 10 4.111 1.672 0.483 0.387 0.778 0.444 CB 0.801 6 residues pruned to eliminate duplicates Z: 6 12.297 1.985 0.816 0.714 1.000 0.600 CB 1.256 8 residues pruned to eliminate duplicates Z: 13 4.999 1.573 0.393 0.268 0.833 0.250 CB 1.029 Z: 10 9.213 1.598 0.804 0.437 0.889 0.667 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 4.267 1.368 0.168 0.419 1.000 0.571 N 1.099 Using tripeptides from previous cycle as seeds Z: 6 2.250 1.336 0.085 0.396 0.800 0.600 CB 0.968 Z: 7 10.722 1.830 0.314 0.838 1.000 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 7 8.408 1.823 0.303 0.843 0.833 0.833 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 9.248 1.837 0.488 0.785 1.000 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 5.858 1.716 0.259 0.510 1.000 0.800 CB 1.201 6 residues pruned to eliminate duplicates Z: 7 6.047 1.267 0.747 0.605 1.000 0.333 CB 1.010 Z: 7 3.902 1.261 0.593 0.449 0.833 0.333 CB 1.002 7 residues pruned to eliminate duplicates Z: 9 3.015 1.294 0.632 0.428 0.625 0.500 CB 0.870 9 residues pruned to eliminate duplicates Z: 6 7.343 1.769 0.877 0.443 1.000 0.600 CB 1.049 Z: 7 7.543 1.817 0.472 0.555 1.000 0.833 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 5.587 1.947 0.342 0.654 1.000 0.500 CB 0.756 7 residues pruned to eliminate duplicates Z: 11 8.543 1.826 0.343 0.469 0.800 0.600 CB 1.421 8 residues pruned to eliminate duplicates Z: 7 9.660 1.747 0.554 0.874 1.000 1.000 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 8.140 1.845 0.522 0.682 1.000 1.000 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 5.248 1.664 0.769 0.685 0.667 0.333 N 0.921 Z: 13 8.446 1.714 0.736 0.441 0.667 0.417 CB 1.306 18 residues pruned to eliminate duplicates Z: 7 7.309 1.699 1.235 0.715 0.500 0.500 N 1.293 7 residues pruned to eliminate duplicates Z: 15 14.119 1.792 0.631 0.742 0.786 0.429 CB 1.323 13 residues pruned to eliminate duplicates Z: 8 11.038 1.660 0.564 0.818 0.857 0.571 O 1.422 8 residues pruned to eliminate duplicates Z: 8 7.947 1.843 0.544 0.561 0.714 0.286 N 1.393 8 residues pruned to eliminate duplicates Z: 7 7.293 1.927 0.217 0.506 0.833 0.333 N 1.515 7 residues pruned to eliminate duplicates Z: 12 11.241 1.878 0.329 0.712 0.909 0.455 CB 1.233 11 residues pruned to eliminate duplicates Z: 13 12.140 1.816 0.518 0.739 0.833 0.583 CB 1.231 14 residues pruned to eliminate duplicates Z: 14 16.654 1.913 0.555 0.826 0.846 0.462 N 1.384 14 residues pruned to eliminate duplicates Z: 7 7.477 1.886 0.439 0.650 0.833 0.333 N 1.173 5 residues pruned to eliminate duplicates Z: 11 11.009 1.657 1.002 0.725 0.700 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 8 5.694 1.856 0.414 0.619 0.857 0.429 CB 0.855 8 residues pruned to eliminate duplicates Z: 7 13.703 2.029 1.184 0.776 0.833 0.500 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 6.936 1.939 0.819 0.802 0.857 0.429 CB 0.666 8 residues pruned to eliminate duplicates Z: 9 3.859 1.345 0.175 0.447 0.750 0.250 N 1.217 Z: 9 4.553 1.585 0.282 0.441 0.750 0.375 CB 1.122 9 residues pruned to eliminate duplicates Z: 8 4.729 1.602 0.776 0.832 0.857 0.714 CB 0.550 4 residues pruned to eliminate duplicates Z: 10 8.944 1.603 0.748 0.762 0.889 0.667 CB 0.948 13 residues pruned to eliminate duplicates Z: 6 3.693 1.515 0.874 0.520 0.600 0.200 CB 0.951 6 residues pruned to eliminate duplicates Z: 7 4.463 1.648 0.493 0.525 0.667 0.500 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 4.386 1.640 0.230 0.608 0.857 0.429 CB 0.865 6 residues pruned to eliminate duplicates Z: 9 6.677 1.742 0.493 0.619 0.750 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 9 6.070 1.579 0.573 0.754 0.750 0.500 CB 0.919 9 residues pruned to eliminate duplicates Z: 8 12.720 1.971 0.549 0.781 0.857 0.571 N 1.434 7 residues pruned to eliminate duplicates Z: 8 13.807 2.088 0.634 0.598 0.857 0.571 CB 1.626 7 residues pruned to eliminate duplicates Z: 7 10.560 2.089 0.885 0.675 0.667 0.500 N 1.398 7 residues pruned to eliminate duplicates Z: 7 13.496 1.749 0.965 0.763 1.000 0.500 N 1.269 8 residues pruned to eliminate duplicates Z: 9 13.299 1.994 0.615 0.608 0.875 0.250 N 1.505 9 residues pruned to eliminate duplicates Z: 6 13.090 2.075 0.759 0.713 1.000 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 9 11.550 1.881 0.897 0.574 0.750 0.500 CB 1.421 8 residues pruned to eliminate duplicates Z: 7 13.388 2.084 0.815 0.577 0.833 0.667 CB 1.610 7 residues pruned to eliminate duplicates Z: 7 5.585 1.886 -0.207 0.700 1.000 0.167 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 8.649 1.820 0.275 0.643 0.857 0.714 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 5.383 1.750 -0.013 0.644 0.857 0.571 CB 1.201 8 residues pruned to eliminate duplicates Z: 9 7.977 1.770 0.147 0.625 1.000 0.500 CB 1.235 8 residues pruned to eliminate duplicates Z: 6 4.173 1.393 1.095 0.827 1.000 0.400 CB 0.482 6 residues pruned to eliminate duplicates Z: 6 6.570 1.942 0.352 0.390 0.800 0.400 O 1.572 Z: 10 9.232 1.843 0.506 0.781 0.778 0.556 CB 1.113 8 residues pruned to eliminate duplicates Z: 9 10.279 1.784 0.550 0.818 0.875 0.750 CB 1.139 9 residues pruned to eliminate duplicates Z: 6 6.628 1.721 0.621 0.553 1.000 0.400 CB 1.009 5 residues pruned to eliminate duplicates Z: 10 7.513 1.699 0.427 0.683 0.778 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 6 4.289 1.723 0.460 0.520 0.800 0.400 O 0.935 6 residues pruned to eliminate duplicates Z: 6 3.738 1.933 0.022 0.448 0.800 0.200 CB 1.116 5 residues pruned to eliminate duplicates Z: 6 3.187 1.885 0.179 0.428 0.600 0.200 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 7.167 1.978 0.354 0.411 0.667 0.111 O 1.468 10 residues pruned to eliminate duplicates Z: 18 7.828 1.933 -0.017 0.486 0.824 0.294 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 11.017 1.661 0.424 0.812 0.900 0.600 N 1.247 11 residues pruned to eliminate duplicates Z: 8 7.731 1.887 0.174 0.557 1.000 0.429 N 1.249 8 residues pruned to eliminate duplicates Z: 6 4.637 1.873 0.180 0.588 0.800 0.600 CB 1.078 6 residues pruned to eliminate duplicates Z: 8 7.968 1.991 0.189 0.616 1.000 0.714 CB 1.140 8 residues pruned to eliminate duplicates Z: 13 4.889 1.880 -0.004 0.370 0.667 0.500 CB 1.300 13 residues pruned to eliminate duplicates Z: 6 3.001 1.937 -0.304 0.443 1.000 0.800 N 1.055 Z: 11 14.797 1.904 0.404 0.737 1.000 0.600 O 1.415 5 residues pruned to eliminate duplicates Z: 10 13.061 1.928 0.359 0.706 0.889 0.444 CB 1.550 10 residues pruned to eliminate duplicates Z: 18 10.911 1.967 0.391 0.410 0.765 0.529 CB 1.390 60 residues pruned to eliminate duplicates Z: 9 12.807 1.962 0.747 0.597 0.875 0.250 N 1.376 9 residues pruned to eliminate duplicates Z: 11 10.846 1.953 0.422 0.530 0.800 0.200 N 1.499 11 residues pruned to eliminate duplicates Z: 19 12.796 1.929 0.255 0.392 0.944 0.389 N 1.479 19 residues pruned to eliminate duplicates Z: 22 13.352 1.886 0.256 0.433 0.905 0.476 N 1.458 20 residues pruned to eliminate duplicates Z: 10 14.542 1.825 0.776 0.772 1.000 0.889 O 1.175 10 residues pruned to eliminate duplicates Z: 11 9.722 1.660 0.751 0.739 0.900 0.700 CB 0.949 9 residues pruned to eliminate duplicates Z: 14 4.994 1.619 0.221 0.649 0.692 0.231 O 0.881 14 residues pruned to eliminate duplicates Z: 22 11.360 1.877 0.298 0.515 0.810 0.476 CB 1.238 22 residues pruned to eliminate duplicates Z: 11 9.675 1.690 0.855 0.648 0.700 0.400 CB 1.214 7 residues pruned to eliminate duplicates Z: 10 8.701 1.725 0.453 0.737 0.778 0.444 O 1.203 10 residues pruned to eliminate duplicates Z: 11 8.256 1.718 0.710 0.566 0.800 0.300 CB 1.042 10 residues pruned to eliminate duplicates Z: 11 10.529 1.705 0.580 0.796 0.800 0.800 O 1.192 12 residues pruned to eliminate duplicates Z: 11 12.312 1.677 0.667 0.825 0.900 0.700 O 1.168 11 residues pruned to eliminate duplicates Z: 8 12.066 1.670 0.464 0.862 1.000 0.571 O 1.371 8 residues pruned to eliminate duplicates Z: 11 7.676 1.679 0.512 0.603 0.700 0.300 CB 1.239 11 residues pruned to eliminate duplicates Z: 10 10.918 1.630 0.604 0.716 0.889 0.667 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 8.766 1.783 0.634 0.600 0.833 0.333 O 1.341 7 residues pruned to eliminate duplicates Z: 6 6.224 2.004 0.280 0.486 1.000 0.600 CB 1.101 Z: 8 6.255 1.923 0.551 0.564 0.857 0.143 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 9.429 1.999 0.407 0.819 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 13.936 1.904 0.767 0.817 0.833 0.667 CB 1.540 8 residues pruned to eliminate duplicates Z: 6 10.782 1.919 0.357 0.788 1.000 0.800 N 1.438 Z: 7 13.227 1.923 0.475 0.779 1.000 0.667 N 1.489 13 residues pruned to eliminate duplicates Z: 7 6.140 1.603 0.513 0.492 0.833 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 7 2.853 1.786 0.112 0.229 0.667 0.333 CB 1.207 7 residues pruned to eliminate duplicates Z: 9 4.719 1.657 0.297 0.315 0.750 0.250 O 1.271 Z: 6 2.701 1.660 -0.039 0.741 0.600 0.400 CB 1.017 6 residues pruned to eliminate duplicates Z: 10 8.465 1.721 0.316 0.546 1.000 0.444 CB 1.191 9 residues pruned to eliminate duplicates Z: 7 6.490 1.770 0.367 0.774 0.833 0.500 CB 1.031 6 residues pruned to eliminate duplicates Z: 7 5.990 1.878 0.535 0.659 0.667 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 11 4.978 1.637 0.651 0.335 0.500 0.100 N 1.394 8 residues pruned to eliminate duplicates Z: 6 3.776 1.488 0.512 0.652 1.000 1.000 CB 0.652 7 residues pruned to eliminate duplicates Z: 8 6.196 1.585 0.309 0.548 0.857 0.571 CB 1.256 Z: 7 8.777 1.531 0.681 0.785 1.000 0.333 O 1.083 8 residues pruned to eliminate duplicates Z: 6 7.867 1.665 0.347 0.763 1.000 0.800 O 1.243 6 residues pruned to eliminate duplicates Z: 9 4.777 1.384 0.431 0.667 0.875 0.500 O 0.834 9 residues pruned to eliminate duplicates Z: 8 3.844 1.645 0.510 0.324 0.571 0.429 O 1.243 8 residues pruned to eliminate duplicates Z: 12 8.290 1.761 0.191 0.506 0.909 0.636 CB 1.304 27 residues pruned to eliminate duplicates Z: 6 5.107 1.699 0.211 0.373 1.000 0.800 O 1.272 6 residues pruned to eliminate duplicates Z: 10 4.438 1.676 0.292 0.263 0.778 0.444 O 1.152 10 residues pruned to eliminate duplicates Z: 10 4.879 1.733 0.184 0.224 0.778 0.667 O 1.408 10 residues pruned to eliminate duplicates Z: 7 5.870 1.886 -0.042 0.621 0.833 0.833 O 1.419 7 residues pruned to eliminate duplicates Z: 8 9.267 1.654 0.438 0.689 1.000 0.571 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 10.130 1.674 0.410 0.784 1.000 0.833 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 6.589 1.718 0.383 0.696 1.000 0.600 O 1.037 6 residues pruned to eliminate duplicates Z: 10 7.262 1.751 0.484 0.521 0.778 0.444 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 4.784 1.659 0.145 0.693 0.800 0.800 CB 1.181 5 residues pruned to eliminate duplicates Z: 10 3.377 1.425 0.387 0.498 0.667 0.556 N 0.856 Z: 7 4.805 1.905 0.356 0.275 0.667 0.333 O 1.470 7 residues pruned to eliminate duplicates Z: 12 8.974 1.745 0.219 0.668 0.818 0.636 CB 1.332 6 residues pruned to eliminate duplicates Z: 10 8.149 1.752 0.453 0.560 0.778 0.444 N 1.294 10 residues pruned to eliminate duplicates Z: 18 8.286 1.911 0.205 0.365 0.706 0.353 CB 1.428 25 residues pruned to eliminate duplicates Z: 9 10.011 1.720 0.484 0.771 0.875 0.875 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 8.092 1.835 0.287 0.388 0.875 0.250 CB 1.559 9 residues pruned to eliminate duplicates Z: 7 7.163 1.832 0.336 0.474 0.833 0.500 CB 1.472 7 residues pruned to eliminate duplicates Z: 10 5.853 1.859 0.283 0.419 0.778 0.444 CB 1.145 10 residues pruned to eliminate duplicates Z: 8 9.751 1.836 0.402 0.661 1.000 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 6 7.887 2.209 0.175 0.564 0.800 0.400 N 1.597 6 residues pruned to eliminate duplicates Z: 7 7.815 2.178 -0.042 0.429 1.000 0.167 N 1.646 7 residues pruned to eliminate duplicates Z: 7 8.448 1.999 0.622 0.560 0.667 0.500 O 1.505 8 residues pruned to eliminate duplicates Z: 8 6.981 1.748 0.341 0.641 0.857 0.571 N 1.152 8 residues pruned to eliminate duplicates Z: 13 9.628 1.801 0.564 0.561 0.833 0.500 N 1.116 8 residues pruned to eliminate duplicates Z: 9 14.349 1.909 0.587 0.789 1.000 0.875 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 14.306 1.936 0.628 0.670 0.900 0.600 N 1.362 13 residues pruned to eliminate duplicates Z: 11 10.992 1.886 0.434 0.612 0.900 0.300 N 1.284 11 residues pruned to eliminate duplicates Z: 10 7.495 1.971 0.028 0.526 0.889 0.444 CB 1.351 10 residues pruned to eliminate duplicates Z: 12 6.828 1.827 -0.023 0.482 1.000 0.364 CB 1.174 10 residues pruned to eliminate duplicates Z: 7 7.356 1.607 0.320 0.500 1.000 0.667 O 1.416 7 residues pruned to eliminate duplicates Z: 22 12.133 1.838 0.202 0.560 0.905 0.381 CB 1.249 34 residues pruned to eliminate duplicates Z: 22 11.268 1.755 0.407 0.487 0.857 0.524 CB 1.177 28 residues pruned to eliminate duplicates Z: 7 8.263 1.559 0.322 0.866 1.000 0.833 N 1.198 Z: 7 11.162 1.558 0.688 0.800 1.000 1.000 N 1.333 7 residues pruned to eliminate duplicates 241 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 8 E: 7 F: 7 G: 6 H: 10 I: 16 J: 6 K: 10 L: 9 M: 9 N: 9 O: 11 P: 7 Q: 13 R: 16 S: 21 T: 11 U: 23 V: 7 W: 14 CC for partial structure against native data = 15.39 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.440, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.589 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.647 for dens.mod. cycle 5 = 0.300, Contrast = 0.551, Connect. = 0.652 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.656 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.660 for dens.mod. cycle 8 = 0.300, Contrast = 0.551, Connect. = 0.662 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.664 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2565 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 594 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.717 1.948 0.402 0.611 0.857 0.714 CB 0.977 B: 8 10.657 1.679 0.524 0.811 1.000 1.000 N 1.201 C: 6 7.474 1.747 0.573 0.558 0.800 0.400 O 1.437 D: 7 8.837 2.119 0.377 0.778 1.000 0.667 CB 0.967 E: 7 6.275 1.888 0.193 0.599 1.000 0.833 CB 1.035 F: 10 6.894 1.585 0.164 0.751 1.000 0.667 CB 0.996 G: 6 7.724 1.754 0.273 0.847 1.000 0.800 CB 1.149 H: 7 5.779 1.885 0.366 0.543 0.833 0.667 CB 1.054 7 residues pruned to eliminate duplicates I: 7 6.825 1.434 0.401 0.734 1.000 0.667 N 1.124 J: 8 11.781 1.920 0.372 0.666 1.000 0.571 CB 1.451 8 residues pruned to eliminate duplicates K: 8 14.251 1.874 0.826 0.609 1.000 0.571 O 1.419 8 residues pruned to eliminate duplicates L: 10 9.167 1.744 0.475 0.861 0.889 0.778 CB 0.982 M: 7 4.059 1.796 0.032 0.771 0.833 0.667 CB 0.844 N: 9 11.659 1.873 0.493 0.862 1.000 0.875 CB 1.081 O: 8 4.923 1.526 0.351 0.492 0.857 0.429 N 1.062 P: 6 3.912 1.790 0.003 0.335 0.800 0.400 O 1.458 Q: 6 2.706 1.630 0.183 0.493 0.600 0.600 CB 1.053 R: 6 4.475 1.342 0.310 0.768 0.800 0.400 CA 1.122 S: 7 6.835 1.804 0.258 0.651 1.000 0.667 CB 1.069 T: 8 2.592 1.714 0.124 0.208 0.571 0.286 N 1.257 U: 8 7.285 1.731 0.696 0.776 0.857 0.714 CB 0.858 8 residues pruned to eliminate duplicates V: 12 9.247 1.590 0.810 0.842 0.909 0.727 CB 0.794 W: 6 7.474 1.583 0.196 0.851 1.000 1.000 N 1.307 6 residues pruned to eliminate duplicates X: 6 4.886 1.573 -0.046 0.823 1.000 0.800 CB 1.101 6 residues pruned to eliminate duplicates Y: 9 4.885 1.639 0.130 0.517 0.750 0.625 CB 1.223 Z: 7 4.861 1.538 0.349 0.438 0.833 0.333 N 1.224 Z: 7 4.267 1.513 1.167 0.493 0.833 0.500 CB 0.642 Z: 8 3.852 1.788 0.220 0.665 1.000 0.429 CB 0.573 Z: 9 7.567 1.783 0.490 0.672 0.875 0.625 CB 0.982 9 residues pruned to eliminate duplicates Z: 6 5.193 1.912 0.660 0.299 0.600 0.400 CB 1.526 Z: 6 3.959 1.662 0.266 0.534 0.800 0.600 CB 1.017 Z: 6 6.828 1.503 0.253 0.813 1.000 0.800 CA 1.235 Z: 6 3.996 1.673 0.734 0.315 0.600 0.400 N 1.259 Z: 6 2.946 1.731 0.230 0.287 0.600 0.600 CB 1.311 Z: 9 8.491 1.653 0.661 0.591 0.750 0.625 CB 1.336 Z: 7 10.831 1.905 0.619 0.544 1.000 0.500 N 1.372 Z: 6 12.668 2.017 0.431 0.884 1.000 1.000 O 1.418 Z: 6 3.727 1.876 0.889 0.501 0.400 0.400 CB 1.175 Z: 6 4.041 1.760 0.290 0.450 0.600 0.400 N 1.396 Z: 12 5.262 1.739 0.399 0.172 0.727 0.182 CB 1.335 Z: 7 4.061 1.422 0.406 0.401 0.833 0.667 N 1.104 Z: 6 2.791 1.255 0.085 0.548 1.000 0.600 CB 0.875 Z: 6 2.535 1.508 0.289 0.298 0.800 0.600 CB 0.914 Z: 11 8.178 1.664 0.595 0.484 0.900 0.700 CB 1.100 14 residues pruned to eliminate duplicates Z: 6 2.803 1.495 0.043 0.722 1.000 0.800 CB 0.658 Z: 9 3.251 1.555 0.187 0.453 0.750 0.500 CB 0.871 Z: 9 3.522 1.503 0.233 0.213 0.875 0.375 CB 1.077 7 1.575 1.538 0.402 0.299 0.500 0.500 N 0.746 ? Z: 6 7.579 1.695 0.457 0.487 1.000 0.400 N 1.391 Z: 6 3.483 1.749 0.193 0.492 0.600 0.600 CB 1.255 Z: 8 2.959 1.286 0.374 0.542 0.714 0.571 CB 0.850 Z: 9 5.718 1.584 0.919 0.298 0.625 0.375 CB 1.334 Z: 9 12.297 1.953 0.383 0.825 1.000 0.750 O 1.215 5 residues pruned to eliminate duplicates Z: 7 3.239 1.549 0.116 0.282 0.833 0.500 CB 1.174 Z: 9 5.771 1.482 0.265 0.761 0.750 0.500 N 1.151 Z: 7 3.497 1.451 0.659 0.314 0.667 0.500 CB 1.093 Z: 7 2.945 1.687 0.187 0.366 0.833 0.500 CB 0.832 Z: 8 3.594 1.614 0.461 0.346 0.714 0.714 CB 0.953 Z: 12 7.943 1.621 0.577 0.483 0.818 0.182 CB 1.165 Z: 6 5.761 1.696 0.486 0.568 0.800 0.800 O 1.196 Z: 7 4.951 1.537 0.831 0.496 0.833 0.500 N 0.866 Z: 6 4.767 1.383 0.390 0.573 0.800 0.400 O 1.292 Z: 6 2.006 1.493 0.172 0.478 0.600 0.600 CB 0.874 Z: 9 4.725 1.579 1.063 0.199 0.625 0.500 CB 1.175 Z: 7 2.954 1.303 0.124 0.477 0.833 0.667 N 1.011 Z: 7 7.860 1.496 0.586 0.785 1.000 0.833 N 1.053 13 residues pruned to eliminate duplicates Z: 6 4.713 2.017 0.298 0.538 0.800 0.800 CB 0.970 Z: 8 8.803 1.729 0.472 0.584 0.857 0.286 N 1.407 Z: 9 4.008 1.777 -0.018 0.335 0.750 0.250 CB 1.298 Z: 6 4.195 1.710 0.721 0.463 0.600 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 3.129 1.226 0.874 0.416 0.800 0.400 CB 0.831 Z: 8 4.575 1.783 0.335 0.275 0.714 0.429 N 1.312 Z: 6 2.505 1.523 0.872 0.610 0.600 0.200 CB 0.590 Z: 7 10.995 1.924 0.741 0.754 0.833 0.833 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 7.969 1.467 0.962 0.554 0.800 0.600 N 1.038 6 1.229 1.160 0.540 0.301 0.600 0.400 CB 0.640 ? Z: 6 5.074 1.610 0.897 0.762 0.600 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 10 4.458 1.628 0.754 0.126 0.667 0.222 N 1.248 Z: 8 7.618 1.761 0.931 0.533 0.714 0.143 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 3.192 1.538 0.753 0.331 0.600 0.400 O 1.062 Z: 6 2.481 1.100 0.392 0.601 1.000 0.800 O 0.658 Z: 6 2.153 1.367 0.541 0.345 0.600 0.600 N 0.902 Z: 7 4.057 1.486 0.814 0.285 0.667 0.333 CA 1.174 Z: 7 8.743 1.926 0.252 0.589 1.000 0.833 CB 1.359 Z: 9 2.815 1.565 0.442 0.183 0.625 0.375 O 1.033 Z: 7 12.375 1.836 0.825 0.643 0.833 0.333 CB 1.582 Z: 9 5.043 1.637 0.797 0.147 0.625 0.250 CB 1.498 Z: 8 3.982 1.563 0.124 0.565 0.857 0.571 CB 0.938 7 1.884 1.302 -0.054 0.349 0.833 0.500 CB 0.883 ? Z: 9 3.479 1.556 0.403 0.241 1.000 0.500 CB 0.760 Z: 10 7.396 1.616 0.491 0.800 0.778 0.667 CB 1.011 9 residues pruned to eliminate duplicates Z: 6 3.770 1.758 0.581 0.352 0.600 0.400 O 1.187 6 0.680 1.170 0.793 0.555 0.600 0.400 CB 0.229 ? Z: 8 6.938 1.508 0.210 0.818 0.857 0.714 CB 1.272 9 residues pruned to eliminate duplicates Z: 8 8.143 1.594 0.171 0.861 1.000 0.714 CB 1.212 8 residues pruned to eliminate duplicates Z: 7 2.763 1.524 0.362 0.223 0.667 0.333 N 1.128 Z: 6 2.834 1.429 0.362 0.275 0.800 0.600 N 1.050 Z: 11 4.525 1.727 0.187 0.290 0.800 0.700 CB 1.104 Z: 7 7.712 1.884 0.231 0.652 0.833 0.667 CB 1.414 Z: 8 5.483 1.446 0.306 0.628 0.857 0.857 O 1.135 Z: 8 3.413 1.435 0.720 0.397 0.857 0.714 CB 0.680 Z: 10 11.056 1.588 0.516 0.777 1.000 0.667 CB 1.198 Z: 6 2.814 1.286 0.259 0.539 1.000 0.400 CB 0.748 Z: 7 6.410 1.734 0.330 0.584 0.833 0.500 CB 1.257 Z: 7 4.625 1.414 0.046 0.760 1.000 0.667 N 1.014 Z: 6 3.841 1.563 0.157 0.447 0.800 0.600 CB 1.253 Z: 8 2.155 1.612 -0.334 0.388 0.857 0.571 CB 0.996 Z: 11 3.538 1.376 1.071 0.147 0.600 0.500 N 1.012 11 residues pruned to eliminate duplicates Z: 7 4.757 1.359 0.619 0.582 1.000 0.667 N 0.816 7 1.727 1.155 0.183 0.253 0.833 0.667 N 0.822 ? 7 1.646 1.476 0.126 0.238 0.667 0.333 CB 0.822 ? Z: 8 8.548 1.794 0.342 0.776 0.857 0.714 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 3.941 1.609 0.566 0.139 0.700 0.400 N 1.105 Z: 8 2.192 1.709 0.309 0.216 0.429 0.286 N 1.207 Z: 8 5.042 1.710 0.277 0.331 1.000 0.571 CB 1.051 Z: 6 3.311 1.743 0.249 0.726 1.000 0.800 CB 0.555 Z: 6 2.647 1.388 0.085 0.524 0.800 0.600 O 0.959 Z: 10 5.314 1.628 0.658 0.335 0.667 0.333 N 1.179 Z: 8 3.792 1.684 -0.060 0.471 0.714 0.429 CB 1.305 Z: 7 3.009 1.498 0.490 0.322 0.500 0.500 O 1.339 Z: 7 5.282 1.423 1.000 0.640 0.833 0.333 CB 0.798 6 1.245 1.234 -0.107 0.395 0.600 0.600 O 0.942 ? Z: 9 3.585 1.669 0.328 0.179 0.875 0.750 CB 0.962 6 0.386 1.379 -0.005 0.293 0.600 0.600 CB 0.265 ? Z: 7 3.880 1.419 0.496 0.466 0.833 0.833 CB 0.927 Z: 9 3.342 1.814 -0.200 0.393 0.625 0.375 CB 1.459 7 residues pruned to eliminate duplicates Z: 6 4.468 1.197 0.457 0.821 1.000 1.000 CB 0.868 Z: 10 3.387 1.604 0.038 0.271 0.778 0.444 CB 1.130 Z: 6 2.231 1.608 0.338 0.251 0.600 0.200 N 1.029 7 1.825 1.322 -0.024 0.253 0.833 0.833 N 0.920 ? 7 1.216 1.385 0.872 0.401 0.333 0.333 CB 0.637 ? Z: 6 2.460 1.485 0.610 0.388 0.800 0.400 CB 0.648 Z: 9 3.340 1.367 0.147 0.395 1.000 0.500 CB 0.842 Z: 7 3.958 1.598 0.471 0.248 0.667 0.500 N 1.379 Z: 6 3.473 1.502 1.048 0.294 0.600 0.400 N 1.060 Z: 6 2.740 1.422 0.170 0.439 0.800 0.400 CB 0.981 Using tripeptides from previous cycle as seeds Z: 6 5.305 1.545 0.454 0.345 1.000 0.600 CB 1.250 Z: 6 5.806 1.642 0.495 0.386 1.000 0.600 CB 1.194 Z: 7 8.071 1.800 0.272 0.831 1.000 0.500 CB 1.082 12 residues pruned to eliminate duplicates Z: 6 8.176 1.625 0.673 0.869 1.000 1.000 N 0.982 6 residues pruned to eliminate duplicates Z: 6 8.004 1.717 0.507 0.846 1.000 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 6 3.671 1.695 0.310 0.442 0.600 0.600 N 1.307 Z: 6 7.248 1.684 0.578 0.768 0.800 0.400 N 1.203 6 residues pruned to eliminate duplicates Z: 7 5.265 1.703 0.321 0.509 0.833 0.500 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 5.730 1.725 0.727 0.473 0.800 0.400 CB 1.105 6 residues pruned to eliminate duplicates Z: 9 2.892 1.638 -0.011 0.286 0.750 0.250 CB 1.070 7 residues pruned to eliminate duplicates Z: 8 11.651 1.784 0.493 0.791 0.857 0.857 CB 1.495 Z: 13 6.440 1.719 0.231 0.368 0.750 0.333 N 1.351 14 residues pruned to eliminate duplicates Z: 9 12.024 1.798 0.761 0.653 0.875 0.375 N 1.331 7 residues pruned to eliminate duplicates Z: 7 7.521 1.767 0.643 0.648 0.667 0.333 N 1.381 7 residues pruned to eliminate duplicates Z: 12 16.092 1.816 0.679 0.816 0.909 0.545 N 1.330 9 residues pruned to eliminate duplicates Z: 11 7.525 1.654 0.666 0.650 0.800 0.300 N 0.939 11 residues pruned to eliminate duplicates Z: 9 8.675 1.886 0.683 0.535 0.750 0.375 N 1.245 9 residues pruned to eliminate duplicates Z: 17 14.531 1.743 0.733 0.527 0.875 0.500 CB 1.338 13 residues pruned to eliminate duplicates Z: 14 17.096 1.854 0.645 0.848 0.923 0.692 CB 1.250 15 residues pruned to eliminate duplicates Z: 17 9.485 1.641 0.639 0.405 0.812 0.188 N 1.200 17 residues pruned to eliminate duplicates Z: 8 5.578 1.891 0.902 0.608 1.000 0.714 CB 0.529 8 residues pruned to eliminate duplicates Z: 11 4.809 1.601 0.799 0.340 0.700 0.200 N 0.898 5 residues pruned to eliminate duplicates Z: 8 7.513 1.662 0.856 0.813 1.000 0.286 CB 0.701 12 residues pruned to eliminate duplicates Z: 9 8.704 1.706 0.536 0.744 0.875 0.875 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 2.932 1.773 0.287 0.336 0.600 0.200 CB 1.146 6 residues pruned to eliminate duplicates Z: 9 6.100 1.767 0.434 0.456 0.875 0.375 CB 1.018 9 residues pruned to eliminate duplicates Z: 9 4.548 1.621 0.215 0.524 0.875 0.500 CB 0.912 9 residues pruned to eliminate duplicates Z: 11 9.569 1.648 0.403 0.614 0.900 0.500 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 5.528 1.676 0.506 0.505 0.778 0.333 CB 0.934 10 residues pruned to eliminate duplicates Z: 10 6.713 1.704 0.620 0.416 0.778 0.556 CB 1.138 10 residues pruned to eliminate duplicates Z: 10 11.335 1.661 0.822 0.806 0.778 0.556 N 1.229 Z: 10 9.018 1.597 0.934 0.755 0.889 0.778 N 0.872 11 residues pruned to eliminate duplicates Z: 8 7.901 1.504 1.372 0.701 0.857 0.571 N 0.814 7 residues pruned to eliminate duplicates Z: 9 11.965 1.878 1.008 0.695 0.750 0.625 N 1.251 9 residues pruned to eliminate duplicates Z: 9 12.337 1.969 0.587 0.524 0.875 0.375 N 1.559 9 residues pruned to eliminate duplicates Z: 7 5.453 1.725 0.593 0.416 0.833 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 11 5.849 1.493 0.928 0.216 0.800 0.200 O 1.122 Z: 6 5.745 1.807 0.089 0.602 0.800 0.000 CB 1.479 Z: 7 8.990 1.968 0.194 0.692 0.833 0.667 CB 1.572 5 residues pruned to eliminate duplicates Z: 7 7.850 1.939 0.032 0.734 0.833 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 8 14.111 1.849 0.426 0.802 1.000 0.714 N 1.553 8 residues pruned to eliminate duplicates Z: 7 9.259 1.932 0.277 0.652 0.833 0.500 CB 1.596 7 residues pruned to eliminate duplicates Z: 7 10.927 2.119 0.702 0.326 1.000 0.667 CB 1.498 6 residues pruned to eliminate duplicates Z: 10 11.620 1.814 0.397 0.642 0.889 0.667 CB 1.506 10 residues pruned to eliminate duplicates Z: 10 10.207 1.862 0.465 0.787 1.000 0.444 CB 0.970 17 residues pruned to eliminate duplicates Z: 9 11.987 1.784 0.643 0.855 0.875 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 12 8.300 1.815 0.286 0.550 0.818 0.364 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 12.639 1.834 0.360 0.792 1.000 0.778 O 1.308 10 residues pruned to eliminate duplicates Z: 7 4.613 1.808 0.645 0.218 0.667 0.167 CB 1.324 7 residues pruned to eliminate duplicates Z: 9 14.525 1.941 0.444 0.849 1.000 0.875 CB 1.358 9 residues pruned to eliminate duplicates Z: 9 4.938 1.624 0.879 0.392 0.625 0.375 O 1.026 Z: 10 12.293 1.740 0.794 0.809 0.889 0.778 O 1.128 9 residues pruned to eliminate duplicates Z: 10 13.326 1.568 0.690 0.839 1.000 0.667 O 1.252 9 residues pruned to eliminate duplicates Z: 11 7.402 1.662 0.389 0.679 0.800 0.200 O 1.075 11 residues pruned to eliminate duplicates Z: 9 6.923 1.788 0.518 0.589 0.750 0.375 CB 1.104 9 residues pruned to eliminate duplicates Z: 7 12.847 1.714 0.883 0.847 1.000 0.500 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 7.539 1.636 0.415 0.824 0.833 0.500 O 1.205 7 residues pruned to eliminate duplicates Z: 6 8.515 1.852 0.399 0.793 0.800 0.800 CB 1.422 Z: 8 13.390 1.934 0.527 0.800 0.857 0.571 CB 1.539 6 residues pruned to eliminate duplicates Z: 6 8.146 2.057 0.150 0.760 0.800 0.600 CB 1.528 6 residues pruned to eliminate duplicates Z: 7 9.752 2.058 0.477 0.586 0.833 0.667 CB 1.448 7 residues pruned to eliminate duplicates Z: 7 2.258 1.655 -0.007 0.343 1.000 0.333 CB 0.666 Z: 8 3.841 1.598 -0.013 0.646 0.857 0.571 CB 0.937 Z: 7 5.092 1.775 0.260 0.810 1.000 0.500 CB 0.709 13 residues pruned to eliminate duplicates Z: 8 4.297 1.647 0.240 0.642 0.857 0.286 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 4.416 1.710 0.499 0.600 0.800 0.600 CB 0.875 7 residues pruned to eliminate duplicates Z: 10 6.494 1.448 0.069 0.761 1.000 0.444 O 1.109 9 residues pruned to eliminate duplicates Z: 8 10.195 1.626 0.248 0.792 1.000 0.429 O 1.469 9 residues pruned to eliminate duplicates Z: 7 8.285 1.630 0.294 0.823 0.833 0.667 N 1.455 7 residues pruned to eliminate duplicates Z: 13 6.539 1.657 0.420 0.294 0.833 0.500 O 1.213 18 residues pruned to eliminate duplicates Z: 8 4.224 1.806 0.152 0.250 0.714 0.286 CB 1.433 8 residues pruned to eliminate duplicates Z: 12 6.319 1.834 0.054 0.362 0.818 0.455 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 9.167 1.867 0.337 0.441 0.833 0.417 CB 1.353 11 residues pruned to eliminate duplicates Z: 8 6.638 1.535 0.451 0.618 1.000 0.571 CB 1.007 7 residues pruned to eliminate duplicates Z: 7 9.981 1.602 0.515 0.688 1.000 0.500 N 1.413 9 residues pruned to eliminate duplicates Z: 8 6.958 1.653 0.146 0.583 1.000 0.429 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 8.655 1.636 0.590 0.616 1.000 0.600 CB 1.334 6 residues pruned to eliminate duplicates Z: 6 12.252 1.726 0.637 0.840 1.000 0.800 CB 1.448 6 residues pruned to eliminate duplicates Z: 6 4.868 1.877 0.116 0.335 0.800 0.600 CB 1.557 Z: 6 3.158 1.216 0.245 0.328 1.000 0.200 N 1.127 Z: 6 2.811 1.588 0.546 0.156 0.600 0.200 N 1.301 Z: 7 5.109 1.617 0.593 0.502 0.833 0.500 CB 0.970 6 residues pruned to eliminate duplicates Z: 7 5.399 1.413 0.688 0.677 0.833 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 4.912 1.812 0.339 0.293 0.714 0.286 N 1.352 9 residues pruned to eliminate duplicates Z: 12 8.137 1.717 0.183 0.751 0.818 0.636 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 9.386 1.837 0.141 0.776 0.900 0.700 CB 1.233 11 residues pruned to eliminate duplicates Z: 13 5.804 1.863 0.395 0.446 0.667 0.500 CB 1.023 24 residues pruned to eliminate duplicates Z: 8 11.279 1.961 0.539 0.678 0.857 0.429 CB 1.398 8 residues pruned to eliminate duplicates Z: 10 5.208 1.722 0.292 0.399 0.778 0.444 CB 1.116 Z: 8 6.078 1.627 0.335 0.695 0.857 0.429 CB 1.033 18 residues pruned to eliminate duplicates 8 1.712 1.841 0.356 0.182 0.429 0.143 CB 0.887 ? Z: 9 13.211 1.785 0.692 0.594 1.000 0.625 N 1.413 Z: 6 4.506 1.900 0.422 0.476 0.600 0.400 O 1.274 6 residues pruned to eliminate duplicates Z: 10 8.936 1.877 0.451 0.422 0.778 0.222 O 1.525 10 residues pruned to eliminate duplicates Z: 14 9.210 1.706 0.462 0.531 0.846 0.385 N 1.174 14 residues pruned to eliminate duplicates Z: 11 14.882 1.994 0.714 0.661 0.900 0.700 N 1.318 17 residues pruned to eliminate duplicates Z: 7 10.154 2.046 0.284 0.645 0.833 0.667 N 1.654 7 residues pruned to eliminate duplicates Z: 7 3.240 1.772 0.738 0.634 0.833 0.667 CB 0.454 7 residues pruned to eliminate duplicates Z: 11 4.729 1.509 0.386 0.429 0.700 0.400 N 1.100 11 residues pruned to eliminate duplicates Z: 11 18.235 1.908 0.662 0.759 1.000 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 10 11.529 1.789 0.302 0.845 1.000 0.556 CB 1.227 7 residues pruned to eliminate duplicates Z: 10 10.862 1.746 0.380 0.859 0.889 0.889 CB 1.244 10 residues pruned to eliminate duplicates Z: 7 4.888 2.043 -0.085 0.535 0.833 0.333 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 5.704 1.915 -0.021 0.461 0.857 0.429 O 1.396 8 residues pruned to eliminate duplicates Z: 8 4.522 1.905 0.319 0.425 0.714 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 11 5.390 1.996 0.216 0.316 0.600 0.600 CB 1.434 11 residues pruned to eliminate duplicates Z: 11 9.756 2.059 0.173 0.412 0.900 0.700 CB 1.556 Z: 11 18.474 1.957 0.636 0.752 1.000 0.500 CB 1.457 19 residues pruned to eliminate duplicates Z: 8 11.941 1.994 0.835 0.702 0.714 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 7 11.773 2.176 0.188 0.792 0.833 0.500 O 1.727 7 residues pruned to eliminate duplicates Z: 10 8.619 1.951 0.284 0.456 0.889 0.556 CB 1.349 10 residues pruned to eliminate duplicates Z: 7 11.656 2.176 0.676 0.548 0.833 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 13 9.794 1.889 0.603 0.489 0.750 0.167 CB 1.259 13 residues pruned to eliminate duplicates Z: 11 15.945 2.084 0.650 0.631 0.900 0.400 CB 1.441 13 residues pruned to eliminate duplicates Z: 11 14.726 1.896 0.594 0.769 0.900 0.700 N 1.349 10 residues pruned to eliminate duplicates Z: 12 11.633 1.912 0.268 0.789 0.909 0.364 CB 1.235 10 residues pruned to eliminate duplicates Z: 14 12.339 1.837 0.200 0.730 0.923 0.385 O 1.368 13 residues pruned to eliminate duplicates Z: 6 7.265 1.579 0.328 0.822 1.000 0.800 N 1.172 7 residues pruned to eliminate duplicates Z: 6 7.320 1.582 0.550 0.794 0.800 0.800 N 1.290 6 residues pruned to eliminate duplicates Z: 8 6.466 1.680 0.443 0.529 0.857 0.571 N 1.143 8 residues pruned to eliminate duplicates Z: 8 9.494 1.568 0.572 0.700 1.000 0.857 CB 1.214 6 residues pruned to eliminate duplicates Z: 6 2.597 1.139 0.722 0.433 0.800 0.600 N 0.793 Z: 9 2.987 1.146 0.652 0.577 0.750 0.375 CB 0.690 242 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 7 E: 6 F: 6 G: 6 H: 7 I: 11 J: 17 K: 10 L: 10 M: 9 N: 10 O: 10 P: 8 Q: 9 R: 17 S: 18 T: 11 U: 10 V: 15 W: 8 X: 9 Y: 6 CC for partial structure against native data = 15.88 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.435, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.543, Connect. = 0.633 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.643 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.654 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.657 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.661 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.663 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.665 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2606 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.977 1.872 0.247 0.808 1.000 0.714 N 1.483 B: 10 9.865 1.757 0.312 0.669 0.889 0.667 O 1.373 C: 8 5.213 1.668 -0.091 0.729 1.000 0.714 CB 1.057 D: 6 7.742 2.043 0.132 0.690 0.800 0.800 CB 1.574 E: 6 4.604 1.953 0.477 0.360 0.600 0.200 N 1.383 12 residues pruned to eliminate duplicates F: 9 3.590 1.746 0.439 0.275 0.625 0.375 CB 1.043 G: 8 10.593 1.743 0.646 0.562 1.000 0.286 N 1.315 H: 6 4.023 1.493 0.697 0.299 0.800 0.400 CB 1.110 I: 7 3.312 1.471 0.083 0.840 0.833 0.833 CB 0.760 J: 9 5.654 1.741 0.488 0.245 0.875 0.500 N 1.184 K: 8 8.340 1.691 0.043 0.858 1.000 0.714 CB 1.316 L: 9 11.048 1.906 0.393 0.814 0.875 0.875 CB 1.280 M: 8 4.642 1.508 0.345 0.427 0.857 0.286 N 1.089 N: 7 4.145 1.421 0.687 0.543 0.833 0.500 N 0.812 O: 6 5.689 1.719 0.338 0.517 1.000 0.400 CB 1.088 6 residues pruned to eliminate duplicates P: 6 2.687 1.741 -0.157 0.300 0.800 0.400 CB 1.280 Q: 9 9.444 1.665 0.785 0.773 0.875 0.750 CB 1.009 6 residues pruned to eliminate duplicates R: 7 9.924 1.558 0.854 0.702 1.000 0.667 N 1.167 S: 7 9.686 1.917 0.259 0.643 1.000 0.667 CB 1.433 6 residues pruned to eliminate duplicates T: 6 5.582 1.909 0.111 0.410 1.000 0.400 CB 1.293 U: 16 9.381 1.590 0.442 0.492 0.867 0.400 CB 1.229 V: 10 11.242 1.962 0.166 0.820 1.000 0.778 O 1.241 9 residues pruned to eliminate duplicates W: 6 3.620 1.628 0.627 0.636 0.800 0.800 CB 0.673 X: 6 3.350 1.813 -0.107 0.469 0.800 0.600 CB 1.195 Y: 6 6.443 1.518 0.383 0.793 1.000 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 6 13.023 1.580 0.834 0.889 1.000 1.000 O 1.447 6 residues pruned to eliminate duplicates Z: 6 6.435 1.670 0.552 0.838 1.000 0.800 CB 0.830 Z: 6 2.750 1.884 -0.375 0.414 0.800 0.400 CB 1.427 Z: 10 4.085 1.685 0.475 0.256 0.556 0.222 CB 1.305 8 1.982 1.509 0.120 0.333 0.571 0.286 CB 0.930 ? Z: 9 3.845 1.519 0.224 0.402 0.875 0.625 CB 0.926 Z: 7 2.568 1.722 0.465 0.188 0.500 0.500 CB 1.208 Z: 9 10.070 1.868 0.236 0.796 1.000 0.750 O 1.189 Z: 8 7.967 1.895 0.171 0.728 0.857 0.571 CB 1.289 Z: 7 2.540 1.725 0.379 0.116 0.667 0.500 O 1.061 Z: 7 8.096 2.023 0.198 0.646 0.833 0.833 N 1.427 Z: 10 8.918 1.712 0.536 0.726 0.778 0.556 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 14.410 1.746 0.705 0.775 1.000 0.750 N 1.343 Z: 11 5.302 1.853 0.245 0.466 0.500 0.400 N 1.504 Z: 10 5.826 1.712 0.244 0.559 0.778 0.667 CB 1.107 Z: 6 4.703 1.426 0.525 0.363 1.000 0.600 N 1.121 Z: 7 2.953 1.223 0.793 0.315 0.833 0.667 N 0.810 7 residues pruned to eliminate duplicates Z: 8 3.606 1.812 0.294 0.412 0.857 0.429 CB 0.744 Z: 12 5.131 1.826 0.048 0.420 0.727 0.455 CB 1.208 Z: 14 4.365 1.658 0.959 0.387 0.692 0.308 CB 0.607 Z: 6 3.426 1.660 0.118 0.594 1.000 0.600 CB 0.755 Z: 6 5.827 1.546 0.674 0.298 1.000 0.600 N 1.262 Z: 11 5.979 1.530 0.257 0.808 0.800 0.700 CB 0.940 Z: 11 3.770 1.497 0.711 0.245 0.700 0.400 CB 0.892 Z: 7 6.987 1.999 0.204 0.352 1.000 0.667 CB 1.392 Z: 8 9.794 1.516 0.465 0.825 1.000 0.714 CB 1.257 8 residues pruned to eliminate duplicates Z: 6 3.125 1.315 0.018 0.712 0.800 0.800 N 1.076 Z: 6 5.749 1.783 0.117 0.685 1.000 0.600 CB 1.090 Z: 6 6.207 1.741 0.271 0.476 0.800 0.600 C 1.606 Z: 6 4.061 1.561 0.442 0.451 0.800 0.600 CB 1.060 6 residues pruned to eliminate duplicates Z: 6 2.042 1.298 0.389 0.437 0.600 0.400 CB 0.900 Z: 6 5.821 1.581 0.574 0.449 1.000 0.600 O 1.103 Z: 6 5.524 1.790 0.167 0.423 1.000 0.800 CB 1.282 5 residues pruned to eliminate duplicates Z: 6 7.168 1.999 0.088 0.629 1.000 0.600 CB 1.306 Z: 11 3.311 1.611 0.059 0.246 0.800 0.500 O 1.028 Z: 6 3.024 1.701 -0.097 0.763 0.600 0.400 O 1.162 Z: 10 4.597 1.722 0.155 0.406 0.778 0.444 CB 1.094 10 residues pruned to eliminate duplicates Z: 6 4.962 1.811 0.266 0.623 0.800 0.600 CB 1.077 Z: 8 4.091 1.614 0.422 0.343 0.857 0.571 N 0.932 Z: 7 6.380 1.618 0.863 0.696 0.833 0.500 CB 0.867 Z: 7 2.592 1.546 0.201 0.275 0.833 0.500 CB 0.883 Z: 6 4.295 1.775 0.164 0.418 0.800 0.600 N 1.266 Z: 6 2.317 1.566 0.536 0.479 0.400 0.200 O 1.101 6 residues pruned to eliminate duplicates Z: 7 7.361 1.447 0.655 0.810 1.000 0.667 N 0.958 7 residues pruned to eliminate duplicates Z: 18 6.165 1.673 0.324 0.355 0.706 0.529 CB 1.118 6 residues pruned to eliminate duplicates Z: 9 8.639 1.844 0.193 0.773 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 2.714 1.522 0.453 0.325 0.571 0.571 O 0.983 Z: 7 5.976 1.895 0.212 0.601 0.667 0.333 CB 1.447 18 residues pruned to eliminate duplicates 15 1.959 1.374 0.423 0.239 0.643 0.286 CB 0.564 ? Z: 7 4.170 1.564 0.968 0.283 0.667 0.333 N 1.059 Z: 8 6.772 1.750 0.827 0.609 0.714 0.429 CB 1.011 Z: 9 5.199 1.596 1.069 0.292 0.625 0.375 N 1.124 Z: 8 7.264 1.608 0.486 0.796 0.857 0.714 CB 1.035 Z: 10 4.681 1.641 0.431 0.335 0.667 0.556 CB 1.194 Z: 9 9.735 1.907 0.414 0.870 0.875 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 6 2.781 1.612 0.464 0.283 0.600 0.400 N 1.122 Z: 8 5.795 1.929 0.010 0.713 0.714 0.714 CB 1.297 9 residues pruned to eliminate duplicates Z: 7 4.883 1.726 0.102 0.433 0.833 0.500 CB 1.348 Z: 7 4.074 1.716 0.460 0.276 0.667 0.333 CB 1.283 Z: 7 9.121 1.532 0.456 0.880 1.000 1.000 N 1.210 7 residues pruned to eliminate duplicates Z: 8 4.588 1.588 0.335 0.497 0.714 0.286 N 1.148 Z: 6 3.358 1.737 -0.351 0.841 1.000 0.800 CB 0.993 Z: 7 3.182 1.376 0.529 0.392 0.667 0.500 O 1.039 Z: 7 7.615 1.640 0.786 0.470 1.000 0.667 N 1.094 Z: 8 3.993 1.523 0.440 0.432 0.571 0.571 N 1.293 Z: 8 4.811 1.518 0.443 0.535 0.857 0.429 CB 0.935 8 residues pruned to eliminate duplicates Z: 10 10.223 1.861 0.209 0.804 1.000 0.778 CB 1.162 9 residues pruned to eliminate duplicates Z: 7 3.440 1.655 -0.168 0.389 1.000 0.667 O 1.148 Z: 8 3.156 1.534 0.699 0.194 0.571 0.286 CB 1.154 Z: 10 5.288 1.567 0.042 0.597 0.889 0.444 CB 1.108 8 residues pruned to eliminate duplicates Z: 10 3.215 1.588 0.362 0.207 0.556 0.222 CB 1.262 Z: 8 4.831 1.372 0.813 0.428 0.857 0.286 CB 0.922 Z: 9 4.144 1.620 0.337 0.332 0.750 0.250 CB 1.084 Z: 11 8.068 1.728 -0.036 0.790 0.900 0.700 CB 1.318 10 residues pruned to eliminate duplicates Z: 9 6.084 1.834 0.183 0.506 0.875 0.500 CB 1.127 Z: 7 4.604 1.508 0.946 0.248 0.833 0.667 CB 1.028 8 1.869 1.132 0.552 0.282 0.714 0.286 CB 0.720 ? Z: 8 2.778 1.616 0.461 0.185 0.571 0.429 CB 1.135 Z: 8 3.470 1.717 0.325 0.396 0.714 0.571 CB 0.901 Z: 6 3.515 1.279 0.594 0.780 0.600 0.400 CB 1.004 Z: 8 3.130 1.346 0.653 0.355 0.571 0.429 O 1.088 Z: 8 3.493 1.865 -0.034 0.405 0.714 0.429 CB 1.134 8 1.333 1.498 0.799 0.277 0.429 0.429 CB 0.562 ? Z: 11 3.941 1.853 -0.023 0.407 0.800 0.500 CB 0.948 Z: 6 6.194 1.763 0.580 0.582 0.800 0.400 O 1.149 Z: 8 6.931 1.530 0.737 0.815 1.000 0.714 CB 0.750 8 residues pruned to eliminate duplicates Z: 12 2.815 1.648 0.078 0.431 0.545 0.455 CB 0.941 Z: 11 4.992 1.679 0.517 0.274 0.600 0.300 CB 1.335 Z: 9 6.863 1.785 0.174 0.736 0.875 0.375 CB 1.070 9 residues pruned to eliminate duplicates 6 1.774 1.057 0.285 0.728 0.800 0.800 O 0.594 ? Z: 12 5.228 1.626 0.536 0.297 0.636 0.364 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 3.548 1.760 0.639 0.346 0.833 0.333 N 0.713 6 1.629 1.337 0.191 0.280 0.600 0.600 CB 0.977 ? Z: 6 5.783 1.648 0.851 0.814 1.000 0.800 CB 0.645 4 residues pruned to eliminate duplicates Z: 11 8.971 1.581 0.593 0.794 0.900 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 11 5.179 1.465 0.496 0.280 0.700 0.400 O 1.368 8 residues pruned to eliminate duplicates 10 1.910 1.344 0.297 0.162 0.556 0.222 CB 0.993 ? Z: 7 6.417 1.636 0.545 0.556 0.833 0.667 CB 1.177 9 residues pruned to eliminate duplicates Z: 7 2.341 1.151 0.453 0.216 1.000 0.500 CB 0.799 Z: 7 2.570 1.414 0.722 0.276 0.500 0.333 N 1.110 Z: 8 5.606 1.748 0.213 0.830 0.857 0.571 CB 0.877 5 residues pruned to eliminate duplicates Z: 6 6.758 1.505 0.222 0.873 1.000 1.000 CB 1.197 6 1.906 1.131 0.317 0.663 0.800 0.400 CB 0.615 ? Z: 7 5.236 1.700 0.417 0.342 0.833 0.333 N 1.265 Z: 7 2.482 1.251 -0.029 0.422 1.000 0.500 N 0.904 7 1.645 1.534 0.379 0.230 0.500 0.500 CB 0.870 ? Z: 11 4.800 1.599 0.298 0.317 0.900 0.400 CB 0.995 Z: 6 4.150 1.628 0.809 0.505 0.800 0.400 N 0.784 Z: 7 2.435 1.932 0.120 0.238 0.667 0.000 CB 0.934 Z: 6 2.646 1.573 0.513 0.273 0.600 0.400 CB 1.072 Z: 15 5.684 1.791 0.357 0.336 0.714 0.357 CB 1.046 15 residues pruned to eliminate duplicates Z: 6 4.330 1.596 0.019 0.380 1.000 0.800 O 1.353 15 residues pruned to eliminate duplicates Z: 8 3.067 1.308 0.625 0.249 0.857 0.571 O 0.849 Z: 6 5.322 1.623 0.322 0.447 0.800 0.400 O 1.464 Z: 7 2.129 1.556 0.338 0.266 0.500 0.333 N 1.091 Z: 9 3.310 1.371 0.547 0.279 0.625 0.250 O 1.132 Z: 7 4.677 1.542 -0.046 0.636 1.000 0.500 CB 1.143 6 residues pruned to eliminate duplicates Z: 8 3.706 1.387 0.563 0.444 0.714 0.571 O 0.959 Z: 8 4.351 1.690 0.565 0.263 0.714 0.286 N 1.141 Z: 6 4.273 1.472 0.348 0.591 0.800 0.800 O 1.103 5 residues pruned to eliminate duplicates Z: 7 2.901 1.311 0.653 0.325 0.667 0.333 N 0.993 9 1.758 1.455 1.140 0.108 0.375 0.250 CB 0.876 ? 6 1.474 1.619 0.215 0.100 0.600 0.600 O 0.931 ? Z: 10 5.291 1.683 0.649 0.422 0.556 0.333 CB 1.241 Z: 7 3.326 1.380 0.656 0.366 0.833 0.333 N 0.824 Z: 9 4.373 1.539 0.250 0.429 0.750 0.500 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 2.599 1.397 0.567 0.285 0.750 0.375 CB 0.713 Z: 6 6.742 1.883 0.300 0.695 0.800 0.800 CB 1.289 12 residues pruned to eliminate duplicates 6 1.464 1.864 0.513 0.770 0.200 0.200 CB 0.914 ? Z: 9 2.460 1.424 0.521 0.185 0.750 0.375 CB 0.782 Using tripeptides from previous cycle as seeds Z: 8 2.621 1.444 0.225 0.244 0.714 0.143 O 1.053 Z: 6 5.129 1.529 0.688 0.505 0.800 0.200 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 2.188 1.658 0.314 0.193 0.667 0.333 N 0.886 Z: 7 8.608 1.845 0.291 0.855 1.000 0.667 CB 1.089 Z: 7 12.123 1.901 0.289 0.869 1.000 0.833 N 1.476 7 residues pruned to eliminate duplicates Z: 6 9.524 1.821 0.714 0.859 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 2.128 1.595 0.151 0.222 0.800 0.400 CB 0.897 3 residues pruned to eliminate duplicates Z: 6 11.470 1.750 0.655 0.807 1.000 0.800 O 1.356 6 residues pruned to eliminate duplicates Z: 14 3.196 1.745 -0.064 0.145 0.615 0.077 CB 1.367 Z: 6 3.425 1.551 0.054 0.406 0.800 0.400 O 1.293 10 residues pruned to eliminate duplicates Z: 6 3.015 1.578 0.008 0.273 0.800 0.000 CA 1.371 6 residues pruned to eliminate duplicates Z: 7 5.538 1.869 -0.077 0.385 1.000 0.333 CB 1.480 10 residues pruned to eliminate duplicates Z: 6 4.077 1.648 0.177 0.350 1.000 0.200 CB 1.106 3 residues pruned to eliminate duplicates Z: 16 16.974 1.810 0.444 0.862 0.933 0.667 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 9.412 1.861 0.651 0.690 0.800 0.600 O 1.439 6 residues pruned to eliminate duplicates Z: 11 9.133 1.845 0.665 0.553 0.700 0.400 N 1.276 11 residues pruned to eliminate duplicates Z: 13 3.684 1.509 0.762 0.595 0.583 0.417 N 0.626 15 residues pruned to eliminate duplicates Z: 15 14.935 1.850 0.602 0.851 0.857 0.500 CB 1.163 15 residues pruned to eliminate duplicates Z: 14 10.189 1.844 0.304 0.572 0.846 0.538 N 1.295 14 residues pruned to eliminate duplicates Z: 9 4.481 1.864 0.634 0.536 0.625 0.125 N 0.803 Z: 19 14.277 1.716 0.430 0.774 0.833 0.556 CB 1.292 28 residues pruned to eliminate duplicates Z: 14 16.939 1.879 0.414 0.794 0.923 0.462 CB 1.481 14 residues pruned to eliminate duplicates Z: 13 11.016 1.872 0.365 0.662 0.833 0.250 CB 1.285 13 residues pruned to eliminate duplicates Z: 14 14.298 1.921 0.579 0.761 0.846 0.692 CB 1.225 14 residues pruned to eliminate duplicates Z: 6 3.395 2.027 0.254 0.658 0.400 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 7 4.583 1.811 0.571 0.581 0.667 0.500 CB 0.913 5 residues pruned to eliminate duplicates Z: 7 8.076 1.850 1.134 0.857 1.000 0.833 CB 0.615 7 residues pruned to eliminate duplicates Z: 9 5.309 1.878 0.599 0.557 0.625 0.375 CB 0.946 9 residues pruned to eliminate duplicates Z: 13 4.808 1.716 0.625 0.258 0.583 0.417 O 1.125 24 residues pruned to eliminate duplicates Z: 12 8.099 1.571 0.437 0.801 0.818 0.636 CB 1.017 18 residues pruned to eliminate duplicates Z: 11 12.042 1.556 0.544 0.849 1.000 0.500 CB 1.175 11 residues pruned to eliminate duplicates Z: 10 10.623 1.726 0.415 0.826 1.000 0.778 CB 1.093 10 residues pruned to eliminate duplicates Z: 14 5.343 1.633 0.183 0.388 0.846 0.231 CB 1.021 14 residues pruned to eliminate duplicates Z: 6 3.532 1.747 0.442 0.642 0.600 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 6 7.593 1.764 0.637 0.670 0.800 0.400 CB 1.256 6 residues pruned to eliminate duplicates Z: 8 7.723 1.932 0.391 0.526 0.857 0.286 CB 1.235 8 residues pruned to eliminate duplicates Z: 11 5.559 1.703 0.774 0.467 0.600 0.100 CB 1.003 Z: 9 11.420 1.826 0.761 0.798 0.875 0.750 O 1.105 17 residues pruned to eliminate duplicates Z: 10 14.607 1.865 1.059 0.544 0.889 0.444 N 1.366 12 residues pruned to eliminate duplicates Z: 7 7.679 1.671 0.980 0.804 0.833 0.333 N 0.872 7 residues pruned to eliminate duplicates Z: 8 11.247 2.021 1.099 0.561 0.714 0.429 N 1.322 8 residues pruned to eliminate duplicates Z: 11 12.453 1.965 0.658 0.544 0.800 0.500 N 1.447 19 residues pruned to eliminate duplicates Z: 10 14.567 1.905 0.804 0.671 0.889 0.667 N 1.357 9 residues pruned to eliminate duplicates Z: 10 12.781 1.915 0.762 0.660 0.778 0.667 N 1.400 10 residues pruned to eliminate duplicates Z: 8 6.205 1.937 -0.117 0.758 1.000 0.714 CB 1.090 Z: 8 9.029 1.980 -0.061 0.731 1.000 0.714 CB 1.491 8 residues pruned to eliminate duplicates Z: 9 8.912 2.026 0.120 0.539 0.875 0.625 CB 1.527 7 residues pruned to eliminate duplicates Z: 10 9.456 1.942 0.188 0.510 1.000 0.667 CB 1.353 10 residues pruned to eliminate duplicates Z: 12 7.580 1.837 0.164 0.633 0.909 0.545 CB 1.037 10 residues pruned to eliminate duplicates Z: 7 11.095 2.089 0.360 0.635 1.000 0.667 CB 1.404 11 residues pruned to eliminate duplicates Z: 8 5.566 2.036 0.316 0.283 0.714 0.429 CB 1.404 6 residues pruned to eliminate duplicates Z: 7 9.262 1.990 0.329 0.462 1.000 0.500 O 1.487 Z: 9 12.691 1.995 0.301 0.822 0.875 0.875 CB 1.494 16 residues pruned to eliminate duplicates Z: 9 15.795 1.956 0.425 0.842 1.000 0.875 O 1.494 8 residues pruned to eliminate duplicates Z: 10 12.160 1.829 0.410 0.811 0.889 0.778 CB 1.349 10 residues pruned to eliminate duplicates Z: 21 7.920 1.585 0.224 0.481 0.800 0.450 CB 1.164 19 residues pruned to eliminate duplicates Z: 9 13.813 1.936 0.380 0.816 1.000 0.750 CB 1.389 9 residues pruned to eliminate duplicates Z: 9 4.863 1.812 0.083 0.527 0.750 0.250 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 3.415 1.795 0.232 0.449 0.857 0.429 CB 0.718 8 residues pruned to eliminate duplicates Z: 6 4.036 1.756 0.667 0.331 0.600 0.200 CB 1.236 Z: 11 10.077 1.641 0.727 0.687 0.900 0.700 CB 1.053 6 residues pruned to eliminate duplicates Z: 7 6.367 1.823 0.500 0.608 0.667 0.500 O 1.287 7 residues pruned to eliminate duplicates Z: 9 8.696 1.713 0.612 0.746 0.875 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 9 7.113 1.789 0.548 0.676 0.875 0.750 CB 0.883 9 residues pruned to eliminate duplicates Z: 8 7.786 1.859 0.206 0.649 0.857 0.286 CB 1.333 8 residues pruned to eliminate duplicates Z: 10 6.830 1.802 0.335 0.642 0.667 0.333 O 1.243 11 residues pruned to eliminate duplicates Z: 10 11.681 1.583 1.059 0.769 0.889 0.333 CB 1.059 10 residues pruned to eliminate duplicates Z: 7 9.218 2.098 0.489 0.610 0.833 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 8 5.219 1.836 0.590 0.352 0.571 0.143 CB 1.388 8 residues pruned to eliminate duplicates Z: 7 14.076 2.095 0.252 0.742 1.000 0.833 N 1.763 6 residues pruned to eliminate duplicates Z: 7 12.356 2.145 0.298 0.661 0.833 0.500 CB 1.873 7 residues pruned to eliminate duplicates Z: 7 8.551 2.203 0.196 0.568 0.667 0.333 N 1.861 8 residues pruned to eliminate duplicates Z: 7 16.699 2.146 0.673 0.610 1.000 0.333 N 1.711 14 residues pruned to eliminate duplicates Z: 7 6.478 1.595 0.851 0.821 1.000 0.500 CB 0.678 Z: 10 4.932 1.514 0.215 0.744 0.889 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 7 6.294 1.741 0.797 0.663 0.667 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 5.284 1.551 0.709 0.557 1.000 0.167 CB 0.770 5 residues pruned to eliminate duplicates Z: 8 7.228 1.640 0.476 0.678 0.714 0.714 O 1.342 3 residues pruned to eliminate duplicates Z: 9 10.591 1.554 0.551 0.748 0.875 0.750 CA 1.423 9 residues pruned to eliminate duplicates Z: 9 5.155 1.591 0.203 0.441 0.750 0.500 O 1.350 9 residues pruned to eliminate duplicates Z: 17 12.848 1.731 0.340 0.604 0.875 0.625 CB 1.433 12 residues pruned to eliminate duplicates Z: 8 10.254 1.676 0.562 0.687 0.857 0.571 CB 1.455 8 residues pruned to eliminate duplicates Z: 12 10.843 1.812 0.394 0.488 0.818 0.273 O 1.601 13 residues pruned to eliminate duplicates Z: 6 2.699 1.951 -0.104 0.208 0.800 0.400 CB 1.220 6 residues pruned to eliminate duplicates Z: 14 5.729 1.785 0.167 0.347 0.692 0.385 CB 1.301 14 residues pruned to eliminate duplicates Z: 11 7.393 1.937 0.138 0.351 0.800 0.500 CB 1.558 11 residues pruned to eliminate duplicates Z: 10 8.400 1.986 0.177 0.444 0.778 0.556 CB 1.631 10 residues pruned to eliminate duplicates Z: 13 9.539 1.889 0.215 0.503 0.833 0.667 CB 1.435 13 residues pruned to eliminate duplicates Z: 14 11.729 1.876 0.408 0.398 0.923 0.462 CB 1.485 13 residues pruned to eliminate duplicates Z: 6 6.683 1.799 0.756 0.516 0.600 0.200 N 1.551 7 residues pruned to eliminate duplicates Z: 8 8.406 1.625 0.652 0.761 1.000 0.571 CB 0.938 7 residues pruned to eliminate duplicates Z: 9 5.947 1.802 0.239 0.541 0.750 0.500 CB 1.206 Z: 6 3.836 1.533 0.207 0.428 1.000 0.600 CB 1.000 5 residues pruned to eliminate duplicates Z: 11 8.277 1.872 0.247 0.544 0.800 0.700 CB 1.342 17 residues pruned to eliminate duplicates Z: 9 8.272 1.881 0.221 0.560 0.875 0.625 N 1.374 9 residues pruned to eliminate duplicates Z: 17 6.901 1.907 0.227 0.357 0.812 0.375 CB 1.059 42 residues pruned to eliminate duplicates Z: 15 8.500 1.657 0.231 0.699 0.857 0.500 CB 1.084 15 residues pruned to eliminate duplicates Z: 8 5.831 1.868 0.172 0.613 0.714 0.571 N 1.265 8 residues pruned to eliminate duplicates Z: 11 8.890 1.705 0.573 0.661 0.700 0.400 N 1.290 11 residues pruned to eliminate duplicates Z: 13 6.555 1.887 0.620 0.358 0.583 0.333 CB 1.237 14 residues pruned to eliminate duplicates Z: 10 10.010 1.851 0.224 0.800 0.889 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 7 6.909 1.896 0.377 0.538 0.833 0.500 N 1.249 7 residues pruned to eliminate duplicates Z: 7 11.697 1.984 0.667 0.772 0.833 0.833 CB 1.363 Z: 6 15.167 2.088 0.478 0.746 1.000 0.600 N 1.764 13 residues pruned to eliminate duplicates Z: 6 13.992 2.076 0.678 0.856 1.000 0.600 N 1.325 9 residues pruned to eliminate duplicates Z: 11 16.232 2.014 0.445 0.763 0.900 0.800 N 1.552 7 residues pruned to eliminate duplicates Z: 8 11.550 2.107 0.291 0.651 0.857 0.714 N 1.627 9 residues pruned to eliminate duplicates Z: 8 15.260 2.103 0.365 0.765 1.000 1.000 CB 1.588 8 residues pruned to eliminate duplicates Z: 8 9.755 2.032 0.859 0.497 0.857 0.429 N 1.142 8 residues pruned to eliminate duplicates Z: 7 10.999 1.988 0.556 0.689 1.000 0.500 N 1.220 7 residues pruned to eliminate duplicates Z: 12 14.510 1.941 0.450 0.714 0.909 0.545 N 1.409 12 residues pruned to eliminate duplicates Z: 6 4.658 1.870 0.171 0.697 0.800 0.200 CB 0.993 6 residues pruned to eliminate duplicates Z: 10 12.386 1.894 0.396 0.817 1.000 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 10 8.441 1.856 0.099 0.802 0.889 0.556 CB 1.192 9 residues pruned to eliminate duplicates Z: 10 9.743 1.906 0.082 0.815 0.889 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 10 5.511 1.809 0.049 0.541 0.667 0.444 CB 1.395 10 residues pruned to eliminate duplicates Z: 9 10.260 2.027 0.107 0.740 0.875 0.500 CB 1.491 9 residues pruned to eliminate duplicates Z: 10 10.171 1.937 0.235 0.659 1.000 0.778 CB 1.223 10 residues pruned to eliminate duplicates Z: 11 10.394 1.883 0.428 0.666 0.800 0.600 CB 1.310 11 residues pruned to eliminate duplicates Z: 10 16.482 2.202 0.378 0.751 0.889 0.778 CB 1.628 10 residues pruned to eliminate duplicates Z: 9 13.407 2.057 0.345 0.739 0.875 0.625 CB 1.580 10 residues pruned to eliminate duplicates Z: 13 11.424 1.909 0.411 0.602 1.000 0.500 CB 1.111 13 residues pruned to eliminate duplicates Z: 19 11.085 1.997 0.272 0.539 0.778 0.556 CB 1.273 19 residues pruned to eliminate duplicates Z: 9 14.537 2.040 0.578 0.769 0.875 0.500 N 1.438 9 residues pruned to eliminate duplicates Z: 13 14.375 1.967 0.317 0.647 0.917 0.750 N 1.523 13 residues pruned to eliminate duplicates Z: 25 14.947 1.914 0.514 0.477 0.875 0.458 CB 1.232 20 residues pruned to eliminate duplicates Z: 12 13.852 1.887 0.643 0.744 1.000 0.727 CB 1.083 12 residues pruned to eliminate duplicates Z: 15 12.576 1.895 0.544 0.548 0.857 0.571 CB 1.279 15 residues pruned to eliminate duplicates Z: 15 9.180 1.913 0.333 0.526 0.786 0.429 O 1.193 15 residues pruned to eliminate duplicates Z: 13 14.434 1.952 0.324 0.642 1.000 0.583 CB 1.413 15 residues pruned to eliminate duplicates Z: 14 9.933 1.740 0.175 0.697 0.923 0.692 O 1.219 11 residues pruned to eliminate duplicates Z: 8 11.038 1.662 0.701 0.567 1.000 0.857 CB 1.383 7 residues pruned to eliminate duplicates Z: 6 10.860 1.716 0.491 0.853 1.000 1.000 N 1.402 6 residues pruned to eliminate duplicates Z: 7 5.297 1.714 0.470 0.410 0.667 0.667 CA 1.415 7 residues pruned to eliminate duplicates Z: 8 4.938 1.698 0.123 0.420 0.857 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 8 8.231 1.692 0.521 0.475 0.857 0.143 CB 1.447 8 residues pruned to eliminate duplicates Z: 7 7.585 1.692 0.433 0.729 0.833 0.500 N 1.248 7 residues pruned to eliminate duplicates Z: 8 2.794 1.598 0.111 0.465 0.714 0.143 CB 0.863 Z: 7 3.805 1.607 0.351 0.447 0.667 0.500 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 3.952 1.346 0.411 0.405 0.833 0.500 O 1.126 6 residues pruned to eliminate duplicates Z: 6 8.380 1.492 0.858 0.789 1.000 0.800 N 1.049 6 residues pruned to eliminate duplicates 263 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 7 E: 6 F: 8 G: 7 H: 8 I: 6 J: 10 K: 21 L: 10 M: 10 N: 10 O: 20 P: 10 Q: 8 R: 12 S: 17 T: 18 U: 10 V: 26 W: 8 X: 9 CC for partial structure against native data = 16.97 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 30 used as input for final density modification = 0.300, Contrast = 0.428, Connect. = 0.575 for dens.mod. cycle 1 = 0.323, Contrast = 0.488, Connect. = 0.601 for dens.mod. cycle 2 = 0.326, Contrast = 0.571, Connect. = 0.648 for dens.mod. cycle 3 = 0.325, Contrast = 0.568, Connect. = 0.653 for dens.mod. cycle 4 = 0.325, Contrast = 0.577, Connect. = 0.661 for dens.mod. cycle 5 = 0.325, Contrast = 0.576, Connect. = 0.665 for dens.mod. cycle 6 = 0.325, Contrast = 0.579, Connect. = 0.669 for dens.mod. cycle 7 = 0.325, Contrast = 0.578, Connect. = 0.671 for dens.mod. cycle 8 = 0.325, Contrast = 0.579, Connect. = 0.673 for dens.mod. cycle 9 = 0.325, Contrast = 0.578, Connect. = 0.675 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.67 - 5.26 - 4.56 - 4.13 - 3.83 - 3.59 - 3.41 - 3.25 - 3.12 - 3.01 0.716 0.645 0.719 0.770 0.738 0.710 0.709 0.696 0.590 0.549 0.876 0.799 0.891 0.933 0.911 0.892 0.895 0.896 0.797 0.773 N 2169 2168 2204 2161 2148 2225 2096 2194 2178 2114 Estimated mean FOM = 0.685 Pseudo-free CC = 65.85 % Best trace (cycle 30 with CC 16.97%) was saved as ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 14.9 - FFTs and peak-searches 40.9 - Sphere of influence 1.4 - Rest of density modification 0.0 - Alpha-helix search 3731.9 - Tripeptide search 9665.7 - Chain tracing 0.0 - NCS analysis 57.4 - B-value refinement for trace 0.9 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 01:20:17 Total time: 13513.73 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 226.76 Used memory is bytes: 43531080