null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 00:10:23 on 15 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.ins Phases from ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phi Native data from ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.hkl Listing output to ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.lst Phases output to ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phs Poly-Ala trace output to ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 69678 Reflections read from file ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phi 69678 Reflections read from file ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.hkl 69678 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000068h^2 +0.000350k^2 -0.000046l^2 +0.000000kl +0.000000hl +0.000000hk 113 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 75 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.738 = 0.300, Contrast = 0.279, Connect. = 0.598 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.644 for dens.mod. cycle 2 = 0.300, Contrast = 0.495, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.518, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.530, Connect. = 0.694 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.698 for dens.mod. cycle 6 = 0.300, Contrast = 0.546, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.551, Connect. = 0.704 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.706 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.708 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 5706 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1406 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 7.412 1.693 0.649 0.293 0.714 0.571 CB 1.253 B: 6 9.844 1.846 0.689 0.601 1.000 0.800 CB 1.282 C: 8 9.119 1.549 0.888 0.840 0.857 0.857 CB 1.027 D: 15 6.681 1.672 0.465 0.366 0.857 0.571 CB 0.982 8 residues pruned to eliminate duplicates E: 11 3.987 1.439 0.497 0.431 0.600 0.300 N 1.047 F: 10 9.735 1.796 0.719 0.564 0.889 0.444 CB 1.112 G: 13 3.039 1.403 0.311 0.274 0.667 0.333 CB 0.925 H: 13 12.935 1.614 0.677 0.750 0.833 0.583 CB 1.325 I: 13 8.732 1.845 0.402 0.571 0.833 0.417 CB 1.092 13 residues pruned to eliminate duplicates J: 11 6.632 1.563 0.575 0.270 0.900 0.700 CB 1.229 K: 6 5.184 1.384 0.898 0.507 0.800 0.600 N 1.096 L: 10 3.415 1.487 0.082 0.381 0.778 0.556 CB 1.032 M: 6 4.783 1.499 0.241 0.573 1.000 0.400 CB 1.071 N: 7 4.498 1.500 0.609 0.495 0.833 0.500 N 0.917 O: 10 8.085 1.620 0.432 0.537 0.889 0.667 CB 1.261 P: 9 2.114 1.447 0.452 0.187 0.750 0.625 CB 0.690 Q: 8 3.527 1.379 0.454 0.472 0.857 0.857 N 0.798 R: 7 4.914 1.620 0.668 0.413 0.833 0.500 CB 0.976 S: 8 4.477 1.578 0.203 0.464 0.714 0.286 CB 1.294 T: 13 15.085 1.546 0.573 0.920 1.000 0.917 CB 1.261 12 residues pruned to eliminate duplicates U: 8 5.385 1.606 0.343 0.467 0.857 0.571 CB 1.139 8 residues pruned to eliminate duplicates V: 6 5.663 1.667 0.452 0.625 0.800 0.400 CA 1.162 6 residues pruned to eliminate duplicates W: 11 4.520 1.381 0.417 0.348 0.800 0.400 CB 1.077 X: 7 11.631 1.613 0.676 0.906 1.000 1.000 N 1.249 Y: 15 5.871 1.565 0.654 0.337 0.786 0.429 CB 0.921 Z: 7 4.120 1.571 0.886 0.264 0.667 0.333 CB 1.114 Z: 9 8.433 1.629 0.849 0.568 0.875 0.750 CB 1.059 Z: 13 5.028 1.533 0.685 0.340 0.667 0.250 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 7.836 1.625 0.618 0.574 1.000 1.000 CB 1.133 Z: 6 3.491 1.492 0.297 0.298 1.000 0.800 CB 1.011 Z: 6 4.244 1.412 0.674 0.505 0.800 0.400 CA 0.998 Z: 7 3.204 1.476 0.219 0.472 0.833 0.833 CB 0.898 6 1.998 1.332 0.371 0.401 0.600 0.600 O 0.905 ? Z: 9 9.715 1.520 0.590 0.879 1.000 0.750 CB 1.030 7 residues pruned to eliminate duplicates Z: 17 8.823 1.659 0.571 0.336 0.938 0.562 CB 1.080 10 residues pruned to eliminate duplicates Z: 7 6.051 1.669 0.983 0.513 0.667 0.667 CB 1.105 Z: 10 6.237 1.577 0.595 0.478 1.000 0.667 CB 0.845 Z: 6 8.017 1.843 0.922 0.547 0.800 0.800 CB 1.209 Z: 14 6.467 1.529 0.386 0.341 0.846 0.385 O 1.189 Z: 8 4.584 1.646 0.088 0.423 1.000 0.571 CB 1.048 Z: 6 4.773 1.474 0.657 0.457 0.800 0.400 N 1.141 Z: 7 5.445 1.566 0.450 0.469 1.000 0.667 CB 1.010 Z: 6 4.286 1.246 0.711 0.594 0.800 0.600 N 1.027 Z: 9 4.620 1.445 0.762 0.398 0.750 0.625 N 0.952 6 residues pruned to eliminate duplicates Z: 6 2.935 1.640 0.066 0.452 0.800 0.600 CB 0.986 Z: 22 7.209 1.568 0.445 0.302 0.905 0.476 CB 0.957 Z: 7 3.747 1.524 -0.001 0.374 1.000 0.667 CB 1.149 Z: 7 4.013 1.486 0.373 0.580 0.667 0.333 O 1.115 Z: 8 5.892 1.607 0.718 0.592 1.000 0.714 CB 0.739 Z: 7 4.504 1.554 0.128 0.362 1.000 0.500 CB 1.217 Z: 10 3.485 1.431 0.173 0.273 0.778 0.556 CB 1.151 Z: 6 7.313 1.524 0.511 0.822 1.000 0.800 CB 1.074 Z: 9 2.736 1.497 0.359 0.345 0.625 0.375 N 0.901 Z: 6 3.695 1.522 0.103 0.516 0.800 0.400 O 1.211 Z: 10 4.364 1.482 0.217 0.385 0.889 0.444 CB 1.026 9 residues pruned to eliminate duplicates Z: 6 4.454 1.632 0.658 0.363 0.800 0.800 N 1.066 Z: 6 2.600 1.475 0.401 0.326 0.800 0.600 CB 0.851 Z: 11 4.223 1.555 0.263 0.464 0.800 0.600 CB 0.882 Z: 8 3.771 1.485 0.329 0.312 0.857 0.286 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 8.770 1.418 0.902 0.705 1.000 0.800 N 1.207 Z: 20 6.922 1.627 0.598 0.212 0.789 0.316 CB 1.086 21 residues pruned to eliminate duplicates Z: 6 11.501 1.705 0.538 0.816 1.000 1.000 CB 1.490 10 residues pruned to eliminate duplicates Z: 7 9.890 1.592 0.867 0.553 1.000 0.833 O 1.290 Z: 7 4.668 1.513 0.603 0.721 1.000 0.833 CB 0.644 Z: 7 4.229 1.401 0.688 0.456 0.833 0.500 N 0.917 Z: 11 6.999 1.475 0.506 0.546 0.900 0.600 CB 1.058 Z: 6 2.632 1.238 0.632 0.663 0.800 0.600 O 0.626 Z: 16 8.198 1.617 0.755 0.375 0.867 0.467 CB 0.984 11 residues pruned to eliminate duplicates Z: 6 9.393 1.608 0.985 0.714 1.000 0.800 CB 1.083 Z: 8 5.528 1.408 0.833 0.849 1.000 0.571 CB 0.600 8 residues pruned to eliminate duplicates Z: 6 2.441 1.454 0.339 0.590 0.600 0.400 CB 0.857 Z: 10 5.301 1.647 0.660 0.270 0.778 0.667 CB 1.079 Z: 7 8.649 1.517 0.417 0.780 1.000 0.833 O 1.284 Z: 11 12.618 1.615 0.485 0.849 1.000 0.800 CB 1.234 19 residues pruned to eliminate duplicates Z: 6 2.617 1.409 0.985 0.395 0.800 0.400 CB 0.584 Z: 14 4.554 1.634 0.109 0.242 0.769 0.462 CB 1.221 Z: 8 3.711 1.345 0.392 0.484 1.000 0.429 CB 0.761 Z: 10 2.490 1.398 0.793 0.393 0.333 0.222 O 1.112 Z: 6 4.484 1.531 0.285 0.568 0.800 0.800 N 1.194 Z: 19 10.572 1.600 0.699 0.593 0.889 0.722 CB 0.943 Z: 9 3.652 1.530 0.294 0.289 0.750 0.375 CB 1.101 Z: 14 6.328 1.519 0.343 0.391 0.923 0.462 CB 1.045 9 residues pruned to eliminate duplicates Z: 7 5.875 1.568 0.199 0.574 1.000 1.000 N 1.188 Z: 7 4.159 1.493 0.377 0.462 0.833 0.500 CB 1.030 Z: 7 3.247 1.533 0.486 0.502 0.667 0.667 CB 0.871 Z: 6 8.505 1.691 0.613 0.602 1.000 1.000 CB 1.265 Z: 6 4.438 1.466 0.827 0.739 0.800 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 7 3.159 1.405 0.379 0.393 1.000 0.667 CB 0.746 Z: 6 5.260 1.544 0.770 0.495 1.000 0.600 CB 0.865 Z: 16 7.365 1.542 0.546 0.276 0.867 0.400 N 1.186 Z: 8 3.047 1.429 0.226 0.470 0.714 0.286 CB 0.949 Z: 8 4.446 1.520 0.841 0.207 0.714 0.571 N 1.189 Z: 6 7.771 1.498 0.466 0.837 1.000 1.000 N 1.183 Z: 9 3.358 1.414 0.182 0.244 0.875 0.500 CB 1.091 Z: 9 4.165 1.454 0.431 0.602 1.000 0.750 CB 0.643 Z: 6 5.303 1.526 0.416 0.656 0.800 0.800 CB 1.188 Z: 9 10.197 1.549 0.812 0.871 1.000 0.875 CB 0.937 Z: 6 2.971 1.600 0.426 0.296 0.600 0.400 N 1.218 6 residues pruned to eliminate duplicates Z: 8 4.670 1.456 0.859 0.410 0.857 0.286 N 0.837 6 residues pruned to eliminate duplicates Z: 6 5.061 1.412 0.922 0.586 0.800 0.600 CB 0.960 Z: 11 2.866 1.348 0.441 0.249 0.700 0.300 CB 0.890 9 residues pruned to eliminate duplicates Z: 9 2.173 1.166 0.308 0.330 0.750 0.625 N 0.809 Z: 11 4.574 1.345 0.564 0.300 0.800 0.600 N 1.075 10 residues pruned to eliminate duplicates Z: 16 6.435 1.550 0.259 0.411 0.867 0.533 CB 1.079 Z: 7 2.399 1.360 0.257 0.501 0.667 0.500 CB 0.858 Z: 6 3.769 1.570 0.313 0.494 0.800 0.800 CB 1.028 6 residues pruned to eliminate duplicates Z: 16 7.982 1.488 0.456 0.514 0.867 0.667 CB 1.082 Z: 15 5.293 1.456 0.453 0.244 0.857 0.571 CB 1.049 15 residues pruned to eliminate duplicates Z: 11 5.658 1.586 0.611 0.356 0.800 0.600 N 1.022 Z: 14 7.014 1.452 0.666 0.398 0.846 0.615 CB 1.057 Z: 17 7.212 1.473 0.684 0.443 0.812 0.438 CB 0.949 Z: 10 8.932 1.468 0.168 0.911 1.000 1.000 O 1.231 6 residues pruned to eliminate duplicates Z: 8 3.805 1.517 0.242 0.426 0.857 0.429 N 0.962 Z: 8 2.861 1.609 0.215 0.380 0.571 0.429 CB 1.100 Z: 10 6.847 1.612 0.490 0.390 0.889 0.333 CB 1.201 6 residues pruned to eliminate duplicates Z: 6 2.080 1.332 0.494 0.385 0.800 0.400 N 0.660 Z: 6 2.102 1.308 0.300 0.338 1.000 0.600 CB 0.660 Z: 10 7.608 1.472 0.262 0.894 1.000 0.889 O 0.980 10 residues pruned to eliminate duplicates Z: 11 9.171 1.628 0.522 0.579 0.900 0.700 CB 1.205 11 residues pruned to eliminate duplicates Z: 21 9.474 1.513 0.741 0.446 0.950 0.350 CB 0.895 17 residues pruned to eliminate duplicates Z: 9 6.111 1.489 0.404 0.581 0.750 0.750 CB 1.275 14 residues pruned to eliminate duplicates Z: 12 11.114 1.749 0.780 0.631 0.818 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 8 5.820 1.592 0.428 0.404 0.857 0.714 N 1.249 Z: 7 3.023 1.342 0.302 0.562 0.833 0.333 N 0.799 Z: 10 4.465 1.538 0.603 0.268 0.667 0.667 CB 1.179 6 0.939 1.448 0.110 0.634 1.000 0.600 CB 0.230 ? Z: 11 3.908 1.541 0.347 0.286 0.900 0.300 CB 0.842 3 residues pruned to eliminate duplicates Z: 8 2.617 1.101 0.925 0.313 0.714 0.571 N 0.803 Z: 6 2.410 1.429 0.300 0.344 1.000 0.400 CB 0.687 Z: 8 6.379 1.467 0.504 0.824 0.857 0.571 CB 0.963 8 residues pruned to eliminate duplicates Z: 8 3.875 1.496 -0.140 0.380 1.000 0.286 CB 1.293 Z: 6 3.264 1.482 0.405 0.413 0.600 0.400 O 1.280 Z: 10 2.739 1.407 0.223 0.288 0.667 0.222 N 1.009 Z: 6 3.429 1.534 0.603 0.545 0.800 0.600 N 0.746 7 residues pruned to eliminate duplicates Z: 8 4.466 1.539 0.481 0.630 0.714 0.286 CB 0.918 Z: 8 3.404 1.481 0.312 0.425 0.714 0.714 N 1.002 Z: 22 7.650 1.562 0.425 0.400 0.762 0.476 CB 1.094 16 residues pruned to eliminate duplicates Z: 7 4.136 1.443 0.780 0.609 0.833 0.667 CB 0.711 Z: 7 3.126 1.331 0.412 0.337 1.000 0.333 CB 0.812 Z: 8 3.962 1.441 0.274 0.514 0.714 0.571 CB 1.127 Z: 9 10.152 1.610 0.370 0.900 1.000 0.750 CB 1.162 10 residues pruned to eliminate duplicates Z: 7 6.083 1.600 0.605 0.554 1.000 0.833 CB 0.918 10 residues pruned to eliminate duplicates Z: 10 4.305 1.408 0.640 0.179 0.778 0.333 CB 1.177 Z: 10 3.916 1.482 0.878 0.307 0.667 0.444 CB 0.872 16 residues pruned to eliminate duplicates 6 0.956 1.223 0.266 0.299 0.600 0.400 N 0.576 ? Z: 9 10.840 1.616 0.678 0.671 1.000 0.500 CB 1.207 Z: 12 10.669 1.647 0.652 0.351 1.000 0.818 N 1.389 16 residues pruned to eliminate duplicates 9 1.883 1.450 0.028 0.326 0.625 0.500 CB 0.865 ? Z: 8 8.107 1.491 0.357 0.769 1.000 0.714 CB 1.194 5 residues pruned to eliminate duplicates Z: 6 7.901 1.584 0.788 0.680 0.800 0.800 CA 1.322 Z: 8 5.756 1.411 0.385 0.536 1.000 0.714 CB 1.075 Z: 15 9.467 1.632 0.684 0.359 0.929 0.571 CB 1.154 14 residues pruned to eliminate duplicates Z: 17 7.278 1.512 0.611 0.366 0.875 0.562 CB 0.986 16 residues pruned to eliminate duplicates Z: 6 3.135 1.437 0.092 0.463 0.800 0.600 CB 1.160 Z: 11 7.368 1.584 0.415 0.525 0.900 0.800 CB 1.126 Z: 10 4.565 1.583 0.077 0.402 0.778 0.556 CB 1.272 6 residues pruned to eliminate duplicates Z: 13 3.976 1.386 0.337 0.289 0.750 0.417 CB 1.047 Z: 11 5.921 1.492 0.651 0.532 0.700 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 10 3.442 1.510 0.516 0.238 0.556 0.333 CB 1.222 6 1.782 1.293 0.213 0.293 0.600 0.400 CB 1.069 ? Z: 8 8.057 1.582 0.749 0.613 0.857 0.571 O 1.153 Z: 14 5.246 1.339 0.532 0.455 0.846 0.538 CB 0.877 14 residues pruned to eliminate duplicates Z: 7 3.160 1.361 0.596 0.339 0.833 0.500 CB 0.849 Z: 7 2.487 1.335 0.797 0.149 0.667 0.167 CB 0.978 Z: 6 4.213 1.530 0.460 0.580 0.800 0.600 CB 0.976 Z: 7 3.809 1.533 0.104 0.443 1.000 0.667 CB 0.974 7 residues pruned to eliminate duplicates Z: 8 6.209 1.558 0.568 0.588 0.857 0.714 CB 1.031 7 residues pruned to eliminate duplicates Z: 10 4.343 1.539 0.159 0.800 0.667 0.556 CB 0.937 Z: 7 4.755 1.394 0.459 0.546 0.833 0.500 CB 1.096 6 1.178 1.394 0.302 0.351 0.800 0.400 CB 0.427 ? Z: 9 3.199 1.385 0.308 0.342 0.750 0.500 O 0.989 Z: 8 3.876 1.460 -0.013 0.539 0.857 0.714 N 1.141 Z: 7 3.626 1.588 0.217 0.424 0.833 0.667 CB 0.995 7 1.891 1.535 0.034 0.246 0.500 0.333 CB 1.303 ? Z: 6 2.962 1.224 0.577 0.712 0.600 0.400 O 0.944 Z: 12 5.885 1.536 0.307 0.483 0.909 0.636 CB 0.989 8 residues pruned to eliminate duplicates Z: 6 6.094 1.556 0.670 0.649 0.800 0.600 CB 1.141 Z: 7 7.084 1.449 0.312 0.743 1.000 1.000 CB 1.225 8 residues pruned to eliminate duplicates Z: 10 5.055 1.480 0.433 0.386 0.778 0.778 N 1.152 Z: 8 9.623 1.558 0.636 0.643 1.000 0.429 CB 1.249 Z: 7 6.168 1.475 0.202 0.695 1.000 0.667 CB 1.188 Z: 9 4.072 1.439 0.686 0.523 0.875 0.375 CB 0.662 Z: 9 2.985 1.376 0.358 0.656 0.750 0.250 CB 0.652 Z: 13 6.238 1.611 0.636 0.342 0.750 0.500 CB 1.082 Z: 14 5.753 1.498 0.554 0.331 0.846 0.231 CB 0.975 15 residues pruned to eliminate duplicates Z: 7 4.877 1.520 0.681 0.367 0.833 0.667 CB 1.078 Z: 6 4.093 1.416 0.597 0.410 0.800 0.600 CB 1.112 Z: 8 2.877 1.446 -0.084 0.650 0.714 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 11 5.273 1.463 0.312 0.417 0.800 0.600 CB 1.184 Z: 7 2.940 1.446 0.390 0.317 0.667 0.167 CB 1.097 Z: 7 3.632 1.418 0.419 0.427 0.833 0.500 N 0.954 Z: 8 2.040 1.488 -0.119 0.294 0.714 0.429 CB 1.037 Z: 8 3.649 1.457 0.311 0.275 0.857 0.571 N 1.087 Z: 10 7.009 1.686 0.508 0.605 1.000 0.889 CB 0.831 10 residues pruned to eliminate duplicates Z: 7 3.626 1.404 0.563 0.364 0.833 0.667 CB 0.937 Z: 6 5.115 1.561 0.279 0.660 0.800 0.800 N 1.234 Z: 13 3.835 1.539 0.283 0.292 0.667 0.417 CB 1.061 6 residues pruned to eliminate duplicates Z: 11 9.386 1.488 0.686 0.555 0.900 0.800 CB 1.246 11 residues pruned to eliminate duplicates Z: 11 4.233 1.497 0.733 0.211 0.700 0.500 CB 1.037 Z: 9 2.976 1.446 0.430 0.271 0.625 0.375 CB 1.055 Z: 6 5.659 1.582 0.685 0.583 0.800 0.600 O 1.096 7 residues pruned to eliminate duplicates Z: 14 7.870 1.563 0.709 0.371 0.846 0.385 CB 1.109 14 residues pruned to eliminate duplicates Z: 6 3.143 1.389 0.169 0.662 1.000 0.600 O 0.746 Z: 11 4.960 1.570 0.257 0.398 1.000 0.500 CB 0.885 8 residues pruned to eliminate duplicates Z: 15 4.642 1.458 0.395 0.411 0.714 0.286 CB 0.937 8 residues pruned to eliminate duplicates Z: 16 10.789 1.735 0.681 0.490 0.800 0.533 CB 1.205 16 residues pruned to eliminate duplicates Z: 9 3.368 1.372 0.318 0.332 1.000 0.625 CB 0.791 Z: 6 2.157 1.228 0.856 0.317 0.600 0.200 CB 0.864 Z: 13 4.152 1.554 0.318 0.330 0.750 0.333 CB 0.939 15 residues pruned to eliminate duplicates Z: 7 2.393 1.380 0.225 0.409 0.667 0.500 CB 0.954 Z: 6 2.129 1.279 0.711 0.177 0.800 0.400 N 0.803 Z: 7 3.958 1.534 0.133 0.398 1.000 0.833 O 1.035 Z: 6 3.998 1.404 0.798 0.452 0.800 0.400 CB 0.930 Z: 6 4.207 1.553 0.444 0.498 0.800 0.400 CB 1.051 Z: 7 2.713 1.528 0.698 0.249 0.667 0.500 CB 0.854 Z: 6 2.239 1.304 -0.002 0.363 1.000 0.600 N 0.891 Z: 10 4.948 1.375 0.469 0.418 0.778 0.444 CB 1.144 Z: 6 3.316 1.332 0.276 0.660 0.800 0.800 N 0.940 6 1.719 1.359 0.024 0.293 0.600 0.600 O 1.161 ? Z: 19 5.785 1.416 0.540 0.249 0.778 0.333 CB 1.073 14 residues pruned to eliminate duplicates Z: 20 6.926 1.505 0.287 0.281 0.895 0.526 CB 1.174 21 residues pruned to eliminate duplicates Z: 8 4.531 1.448 0.700 0.373 0.857 0.429 CB 0.930 Z: 6 2.715 1.189 0.268 0.586 1.000 0.800 CB 0.742 Z: 6 4.041 1.380 0.660 0.384 1.000 0.600 N 0.892 Z: 6 3.563 1.409 0.455 0.369 1.000 0.800 N 0.895 7 1.352 1.193 0.416 0.348 0.500 0.333 N 0.771 ? Z: 7 2.207 1.411 0.458 0.321 0.500 0.333 CB 1.066 7 1.873 1.131 0.662 0.333 0.667 0.333 CB 0.733 ? Z: 11 6.255 1.570 0.412 0.522 0.900 0.700 CB 0.970 9 residues pruned to eliminate duplicates Z: 8 3.324 1.432 0.450 0.199 0.714 0.286 N 1.211 Z: 6 2.836 1.591 0.229 0.524 1.000 0.800 CB 0.633 Z: 6 3.044 1.404 0.395 0.582 1.000 0.400 CB 0.642 Z: 7 3.483 1.224 0.844 0.807 0.833 0.833 CB 0.578 Z: 10 3.196 1.226 0.434 0.500 0.778 0.333 CB 0.779 Z: 7 2.725 1.253 0.422 0.371 0.667 0.500 O 1.075 Z: 18 7.126 1.567 0.622 0.458 0.941 0.529 CB 0.754 20 residues pruned to eliminate duplicates Z: 10 9.851 1.596 0.462 0.671 1.000 1.000 N 1.202 10 residues pruned to eliminate duplicates Z: 7 6.310 1.584 0.587 0.697 0.833 0.333 CB 1.027 7 1.585 1.368 0.485 0.377 0.667 0.667 CB 0.545 ? Z: 7 3.687 1.470 0.691 0.311 0.667 0.333 N 1.121 Z: 7 3.244 1.572 0.415 0.252 0.667 0.500 CB 1.187 Z: 6 3.307 1.465 0.209 0.609 0.800 0.600 CB 0.942 Z: 7 3.026 1.621 0.293 0.389 0.667 0.500 CB 0.994 Z: 8 2.618 1.311 0.344 0.311 0.714 0.429 CB 0.969 8 residues pruned to eliminate duplicates Z: 6 2.525 1.466 0.330 0.330 0.600 0.600 CB 1.164 Z: 7 2.141 1.250 0.100 0.402 0.833 0.667 N 0.846 Z: 13 11.609 1.607 0.447 0.726 0.917 0.583 N 1.282 13 residues pruned to eliminate duplicates Z: 6 3.223 1.402 0.783 0.381 0.800 0.600 CB 0.818 Z: 7 6.686 1.327 1.031 0.569 1.000 0.500 CB 0.947 Z: 9 3.110 1.595 0.102 0.274 0.875 0.500 CB 0.923 Z: 9 2.437 1.318 0.042 0.500 1.000 0.500 CB 0.628 6 residues pruned to eliminate duplicates Z: 10 5.899 1.471 0.881 0.422 0.778 0.444 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 3.531 1.181 0.691 0.492 1.000 0.429 CB 0.674 Z: 7 3.656 1.551 0.022 0.656 1.000 0.667 CB 0.814 Z: 6 3.507 1.510 0.260 0.480 0.800 0.400 CB 1.052 Z: 7 4.147 1.447 0.434 0.372 0.833 0.833 CB 1.123 Z: 12 4.025 1.388 0.657 0.262 0.818 0.545 CB 0.846 10 residues pruned to eliminate duplicates Z: 6 3.547 1.483 0.497 0.588 0.800 0.600 CB 0.822 Z: 8 6.451 1.506 0.505 0.477 0.857 0.429 N 1.284 Z: 6 3.877 1.509 0.548 0.451 0.800 0.600 CB 0.976 Z: 14 5.288 1.528 0.510 0.325 0.692 0.462 N 1.113 Z: 16 4.230 1.489 0.554 0.322 0.867 0.533 CB 0.663 16 residues pruned to eliminate duplicates Z: 6 2.584 1.301 0.346 0.389 0.800 0.200 N 0.927 Z: 6 4.305 1.488 0.650 0.462 0.800 0.600 O 1.020 Z: 11 3.543 1.344 0.417 0.302 0.700 0.100 CB 1.047 6 residues pruned to eliminate duplicates 6 1.611 1.320 -0.228 0.674 0.800 0.600 CB 0.754 ? Z: 7 5.755 1.520 0.549 0.703 1.000 0.833 CB 0.829 6 residues pruned to eliminate duplicates Z: 7 2.408 1.441 0.100 0.237 1.000 0.333 N 0.841 Z: 8 7.524 1.583 0.635 0.460 1.000 0.571 CB 1.145 Z: 6 4.270 1.147 0.663 0.859 0.800 0.800 CB 0.922 Z: 6 5.633 1.657 0.372 0.538 0.800 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 8 2.180 1.447 0.382 0.462 0.571 0.286 CB 0.749 Z: 6 3.452 1.329 -0.094 0.616 1.000 0.400 O 1.149 Z: 10 3.881 1.501 0.358 0.515 0.778 0.444 CB 0.804 9 residues pruned to eliminate duplicates Z: 8 4.685 1.346 0.215 0.524 0.857 0.714 O 1.233 8 residues pruned to eliminate duplicates Z: 9 6.591 1.604 0.732 0.431 0.750 0.375 N 1.201 Z: 7 5.172 1.467 0.173 0.561 1.000 0.500 CB 1.156 Z: 6 3.929 1.470 0.592 0.368 0.800 0.600 N 1.081 Z: 9 5.832 1.469 0.254 0.540 0.875 0.750 CB 1.231 6 1.540 1.353 0.117 0.299 0.800 0.400 CB 0.713 ? Z: 7 4.235 1.466 0.550 0.453 0.833 0.500 CB 0.958 Z: 6 2.158 1.312 0.467 0.600 0.800 0.400 CA 0.570 6 residues pruned to eliminate duplicates Z: 9 6.886 1.409 0.389 0.873 1.000 0.750 CB 0.906 9 residues pruned to eliminate duplicates Z: 8 8.327 1.557 0.735 0.569 1.000 0.714 CB 1.090 5 residues pruned to eliminate duplicates Z: 6 4.806 1.618 0.327 0.510 0.800 0.600 CA 1.239 4 residues pruned to eliminate duplicates Z: 7 4.559 1.254 0.536 0.459 1.000 0.667 CA 1.008 Z: 6 5.669 1.597 0.381 0.575 1.000 0.800 CB 1.069 7 residues pruned to eliminate duplicates Z: 11 6.909 1.606 0.567 0.304 0.800 0.300 CB 1.351 11 residues pruned to eliminate duplicates Z: 6 4.087 1.345 0.487 0.299 1.000 0.400 C 1.144 Z: 7 3.128 1.500 0.355 0.521 0.667 0.500 CB 0.922 Z: 7 4.560 1.423 0.159 0.543 1.000 0.667 CB 1.083 Z: 6 3.807 1.443 0.530 0.500 0.600 0.400 C 1.286 6 residues pruned to eliminate duplicates Z: 8 4.487 1.511 0.537 0.256 1.000 0.429 CA 0.966 Z: 17 3.699 1.313 0.399 0.199 0.750 0.250 CB 0.960 Z: 7 4.352 1.665 0.381 0.485 0.833 0.500 CB 0.941 Z: 6 3.298 1.525 0.531 0.345 0.800 0.400 CB 0.935 Z: 8 6.949 1.599 0.093 0.785 0.857 0.857 O 1.365 8 residues pruned to eliminate duplicates Z: 7 3.570 1.529 0.641 0.289 0.667 0.500 N 1.104 7 residues pruned to eliminate duplicates Z: 8 7.652 1.528 0.696 0.637 0.857 0.571 N 1.145 9 residues pruned to eliminate duplicates Z: 8 3.240 1.357 0.528 0.294 0.857 0.571 N 0.867 Z: 13 2.672 1.423 0.364 0.189 0.583 0.500 N 0.989 Z: 7 4.702 1.379 1.013 0.500 0.833 0.333 CB 0.830 7 1.581 1.345 0.658 0.375 0.833 0.333 N 0.397 ? Z: 9 4.727 1.554 0.382 0.374 0.750 0.500 O 1.187 Z: 10 2.984 1.229 0.223 0.367 0.889 0.667 N 0.860 Z: 9 2.890 1.467 0.105 0.246 0.750 0.500 CB 1.126 6 1.740 1.349 0.349 0.260 0.800 0.400 CB 0.703 ? Z: 7 3.286 1.389 0.431 0.511 0.833 0.333 CB 0.801 Z: 7 2.238 1.267 0.424 0.267 0.833 0.333 N 0.792 Z: 16 2.966 1.426 0.445 0.203 0.667 0.333 CB 0.793 Z: 8 5.893 1.372 0.669 0.680 0.857 0.429 CB 0.962 Z: 6 2.395 1.275 0.708 0.296 0.800 0.400 CB 0.772 Z: 7 2.667 1.474 0.558 0.812 0.833 0.500 CB 0.434 7 residues pruned to eliminate duplicates Z: 19 11.424 1.602 0.721 0.489 0.889 0.500 CB 1.112 15 residues pruned to eliminate duplicates Z: 9 3.451 1.521 0.158 0.389 0.750 0.625 CB 1.039 9 residues pruned to eliminate duplicates Z: 6 3.177 1.289 0.737 0.521 0.600 0.600 O 1.037 Z: 8 2.439 1.415 0.553 0.302 0.571 0.286 CB 0.916 Z: 8 4.620 1.325 1.026 0.475 0.857 0.571 CB 0.779 Z: 14 7.972 1.670 0.238 0.347 1.000 0.615 CB 1.263 13 residues pruned to eliminate duplicates Z: 11 5.898 1.348 0.564 0.411 0.900 0.400 CA 1.078 Z: 6 3.381 1.342 0.482 0.496 0.800 0.200 CB 0.954 Z: 6 3.365 1.041 0.666 0.734 1.000 0.800 CB 0.703 Z: 7 3.062 1.279 0.260 0.417 0.833 0.333 CB 1.015 Z: 6 4.101 1.645 0.433 0.233 1.000 0.400 CB 1.062 Z: 6 2.785 1.190 0.379 0.412 1.000 0.600 C 0.832 Z: 7 4.054 1.471 0.394 0.536 1.000 0.667 CB 0.780 7 residues pruned to eliminate duplicates Z: 6 2.959 1.240 0.607 0.299 1.000 0.400 O 0.831 Z: 8 4.253 1.610 0.007 0.353 0.857 0.571 N 1.356 8 residues pruned to eliminate duplicates Z: 10 8.270 1.553 0.573 0.534 1.000 0.778 CB 1.091 8 residues pruned to eliminate duplicates Z: 8 6.323 1.419 0.731 0.484 1.000 0.571 N 0.989 8 residues pruned to eliminate duplicates 6 1.927 1.148 0.599 0.669 0.600 0.600 N 0.669 ? Z: 6 3.242 1.406 0.137 0.530 0.800 0.800 CB 1.100 Z: 12 6.904 1.457 0.733 0.390 0.909 0.636 CB 1.019 Z: 15 9.591 1.617 0.768 0.258 0.929 0.429 CB 1.274 15 residues pruned to eliminate duplicates Z: 8 2.537 1.437 0.323 0.311 0.714 0.571 CB 0.870 Z: 6 3.709 1.563 0.205 0.206 1.000 0.400 N 1.248 Z: 10 3.693 1.501 0.488 0.333 0.667 0.444 N 0.992 Z: 10 2.925 1.529 0.288 0.164 0.778 0.333 CB 0.959 Z: 7 3.132 1.303 0.348 0.391 1.000 0.667 CB 0.817 Z: 8 2.339 1.559 0.159 0.236 0.714 0.429 CB 0.930 Z: 8 5.174 1.298 0.698 0.730 1.000 0.714 C 0.721 Z: 6 3.493 1.220 0.753 0.849 0.800 0.600 CB 0.677 Z: 10 2.648 1.530 0.678 0.227 0.444 0.222 CB 1.063 8 residues pruned to eliminate duplicates Z: 10 3.196 1.295 0.410 0.248 0.778 0.333 O 1.003 818 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 10 D: 7 E: 9 F: 6 G: 10 H: 6 I: 14 J: 6 K: 7 L: 7 M: 11 N: 13 O: 8 P: 7 Q: 6 R: 7 S: 8 T: 6 U: 11 V: 6 W: 7 X: 19 Y: 9 Z: 7 Z: 9 Z: 10 Z: 6 Z: 8 Z: 22 Z: 11 Z: 8 Z: 8 Z: 12 Z: 8 Z: 8 Z: 8 Z: 11 Z: 6 Z: 6 Z: 11 Z: 16 Z: 10 Z: 6 Z: 6 Z: 10 Z: 7 Z: 18 Z: 6 Z: 9 Z: 7 Z: 11 Z: 8 Z: 6 Z: 7 Z: 6 Z: 7 Z: 9 Z: 9 Z: 7 Z: 21 Z: 7 Z: 8 Z: 7 Z: 7 Z: 7 Z: 8 Z: 19 Z: 6 Z: 19 Z: 8 Z: 16 Z: 8 Z: 6 Z: 13 Z: 8 Z: 23 Z: 6 Z: 9 Z: 26 Z: 6 Z: 23 Z: 16 Residues blocked in groups of 2 to fit allocated memory (-u) CC for partial structure against native data = 15.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.394, Connect. = 0.599 for dens.mod. cycle 1 = 0.300, Contrast = 0.481, Connect. = 0.634 for dens.mod. cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.677 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.687 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.694 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.699 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.703 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.709 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.711 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 5947 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.824 1.972 -0.126 0.388 1.000 0.400 CB 0.825 B: 6 5.324 1.457 0.532 0.741 0.800 0.600 CA 1.074 C: 7 9.524 1.867 0.754 0.689 0.833 0.833 CB 1.198 D: 7 6.811 1.825 1.038 0.549 0.833 0.667 CB 0.855 E: 7 9.599 2.154 0.446 0.557 0.833 0.167 CB 1.428 F: 9 11.813 2.015 0.823 0.509 0.875 0.500 CB 1.288 7 residues pruned to eliminate duplicates G: 7 8.248 1.837 0.760 0.490 1.000 0.667 CB 1.052 H: 13 7.913 1.780 0.619 0.360 0.833 0.250 CB 1.106 I: 14 6.867 1.797 0.121 0.395 0.923 0.538 CB 1.145 J: 6 2.065 1.718 -0.401 0.563 1.000 0.800 CB 0.845 K: 18 13.140 1.878 0.499 0.449 0.824 0.471 CB 1.449 L: 6 9.643 1.749 0.857 0.611 0.800 0.600 CB 1.493 M: 7 5.713 1.737 0.803 0.498 0.667 0.500 CB 1.119 N: 7 6.995 1.619 0.402 0.498 1.000 0.667 CB 1.261 O: 15 9.587 1.966 0.398 0.252 1.000 0.571 CB 1.241 P: 7 9.557 1.783 0.362 0.869 1.000 0.833 CB 1.174 Q: 6 6.009 1.741 0.806 0.639 0.800 0.800 CB 0.938 6 residues pruned to eliminate duplicates R: 7 5.557 1.922 0.373 0.695 0.833 0.833 CB 0.863 S: 7 3.820 1.695 0.697 0.333 0.667 0.500 N 0.976 T: 6 3.401 1.631 0.353 0.342 0.600 0.600 CB 1.365 U: 9 5.961 1.638 0.334 0.461 0.750 0.375 CB 1.338 V: 16 12.747 1.847 0.255 0.578 0.933 0.533 CB 1.411 17 residues pruned to eliminate duplicates W: 7 10.176 1.776 0.320 0.851 1.000 0.667 CB 1.312 7 residues pruned to eliminate duplicates X: 8 4.494 1.681 0.166 0.603 0.857 0.429 CB 0.917 Y: 14 8.518 1.637 0.696 0.389 0.769 0.538 CB 1.244 Z: 13 10.504 1.933 0.409 0.373 0.917 0.583 CB 1.391 Z: 6 3.684 1.647 0.191 0.470 0.800 0.400 CB 1.082 Z: 8 10.859 1.649 0.420 0.865 1.000 0.857 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 10.156 1.822 0.491 0.662 1.000 0.800 CB 1.439 Z: 7 9.817 2.023 0.567 0.553 0.833 0.500 CA 1.441 Z: 16 9.678 1.902 0.405 0.535 0.733 0.600 CB 1.232 16 residues pruned to eliminate duplicates Z: 8 11.998 1.888 0.678 0.742 1.000 0.857 CB 1.152 Z: 6 2.265 1.646 0.245 0.608 0.800 0.600 CB 0.558 Z: 7 9.912 1.911 0.505 0.564 1.000 0.833 CB 1.322 Z: 19 9.599 1.592 0.569 0.452 0.833 0.444 CB 1.141 Z: 6 9.587 1.953 0.464 0.645 1.000 0.800 CB 1.310 7 residues pruned to eliminate duplicates Z: 11 6.686 1.747 0.635 0.490 0.800 0.500 CB 0.934 Z: 14 12.829 1.934 0.569 0.568 1.000 0.615 CB 1.098 Z: 15 15.920 1.934 0.533 0.645 1.000 0.500 CB 1.253 15 residues pruned to eliminate duplicates Z: 10 7.731 1.765 0.441 0.399 0.889 0.556 CB 1.268 8 residues pruned to eliminate duplicates Z: 13 13.777 1.753 0.572 0.775 0.917 0.667 CB 1.234 Z: 11 6.676 1.765 0.585 0.384 0.700 0.400 CB 1.220 11 residues pruned to eliminate duplicates Z: 13 6.582 1.691 0.661 0.232 0.917 0.500 CB 1.009 Z: 7 9.997 1.951 0.684 0.512 0.833 0.333 CA 1.472 7 residues pruned to eliminate duplicates Z: 13 6.170 1.638 0.440 0.379 0.833 0.500 CB 1.032 Z: 8 4.390 1.630 0.364 0.372 0.714 0.571 CB 1.198 Z: 13 14.888 1.746 0.705 0.845 1.000 0.750 CB 1.074 13 residues pruned to eliminate duplicates Z: 8 5.735 1.809 0.356 0.423 0.857 0.429 CB 1.117 Z: 7 8.498 1.890 0.223 0.827 1.000 0.500 CB 1.131 7 residues pruned to eliminate duplicates Z: 10 8.777 1.834 0.445 0.583 0.889 0.889 CB 1.147 21 residues pruned to eliminate duplicates Z: 8 5.259 1.622 0.293 0.419 0.857 0.429 CB 1.203 Z: 7 7.815 1.656 0.224 0.689 1.000 0.833 CB 1.324 Z: 6 14.487 1.908 1.276 0.786 1.000 1.000 CB 1.161 Z: 7 3.436 1.387 0.208 0.534 1.000 0.667 CB 0.810 Z: 8 6.827 1.742 0.607 0.406 0.714 0.571 CB 1.424 Z: 14 7.155 1.502 0.598 0.457 0.846 0.692 CB 1.021 Z: 6 2.301 1.528 0.217 0.403 0.600 0.400 CB 1.021 Z: 7 7.983 1.970 0.205 0.649 1.000 0.833 CB 1.195 7 residues pruned to eliminate duplicates Z: 9 3.104 1.717 0.033 0.356 0.750 0.375 CB 0.964 Z: 6 4.660 1.642 0.355 0.439 0.800 0.600 N 1.246 Z: 10 5.248 1.744 0.260 0.460 0.889 0.556 CB 0.933 Z: 13 6.202 1.722 0.514 0.268 0.667 0.500 N 1.341 Z: 7 7.724 1.608 0.715 0.679 0.833 0.667 CB 1.164 6 residues pruned to eliminate duplicates Z: 16 13.354 1.578 0.566 0.831 0.933 0.867 CB 1.123 13 residues pruned to eliminate duplicates Z: 19 13.342 1.872 0.249 0.494 0.944 0.556 CB 1.432 17 residues pruned to eliminate duplicates Z: 7 6.653 1.775 0.433 0.708 0.833 0.833 N 1.061 6 1.968 1.405 0.104 0.371 0.800 0.600 CB 0.814 ? Z: 9 8.810 1.733 0.112 0.723 1.000 0.625 CB 1.322 Z: 8 4.585 1.729 0.459 0.394 0.714 0.571 N 1.075 7 residues pruned to eliminate duplicates Z: 9 2.815 1.686 0.023 0.242 0.625 0.125 CB 1.245 Z: 7 2.142 1.639 0.790 0.358 0.667 0.500 CB 0.521 Z: 8 4.632 1.724 0.311 0.566 0.714 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 17 7.317 1.535 0.543 0.486 0.875 0.562 CB 0.895 Z: 9 4.540 1.417 0.401 0.457 0.750 0.500 O 1.127 Z: 18 11.115 1.851 0.517 0.475 0.765 0.647 CB 1.287 18 residues pruned to eliminate duplicates Z: 12 7.585 1.566 0.198 0.767 0.909 0.818 CB 1.058 9 residues pruned to eliminate duplicates Z: 10 7.389 1.510 0.720 0.484 0.889 0.667 N 1.085 Z: 18 10.823 1.926 0.585 0.281 0.882 0.588 CB 1.248 15 residues pruned to eliminate duplicates Z: 9 6.049 1.673 0.494 0.465 0.875 0.500 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 2.398 1.508 0.738 0.411 0.600 0.400 N 0.749 6 residues pruned to eliminate duplicates Z: 13 9.810 1.830 0.370 0.388 1.000 0.750 CB 1.272 14 residues pruned to eliminate duplicates Z: 6 3.547 1.497 0.285 0.338 1.000 0.400 CB 0.984 Z: 6 4.014 1.544 0.306 0.493 1.000 1.000 N 0.897 6 residues pruned to eliminate duplicates Z: 7 5.377 1.609 0.511 0.887 1.000 1.000 CB 0.651 Z: 14 5.919 1.654 0.187 0.338 0.846 0.462 CB 1.180 9 residues pruned to eliminate duplicates 8 1.993 1.788 -0.261 0.372 0.857 0.429 CB 0.763 ? Z: 11 7.853 1.865 0.301 0.539 0.900 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 8 6.391 1.838 0.340 0.399 1.000 0.571 CB 1.091 6 residues pruned to eliminate duplicates Z: 13 5.881 1.543 0.606 0.444 0.833 0.333 CB 0.871 Z: 12 4.536 1.601 0.382 0.379 0.727 0.364 CB 0.967 Z: 9 3.759 1.494 0.576 0.331 0.500 0.375 CB 1.358 5 residues pruned to eliminate duplicates Z: 6 3.070 1.425 0.390 0.324 0.800 0.400 CB 1.052 Z: 6 3.611 1.705 0.185 0.436 1.000 0.800 CB 0.855 Z: 6 8.459 1.774 0.485 0.702 0.800 0.600 N 1.493 Z: 9 4.302 1.616 0.227 0.409 0.750 0.375 N 1.126 Z: 9 6.278 1.693 0.232 0.637 1.000 0.750 CB 0.935 Z: 6 4.193 1.569 0.363 0.625 0.800 0.800 CB 0.975 6 1.705 1.481 0.831 0.436 0.800 0.400 CB 0.376 ? Z: 10 6.803 1.516 0.602 0.622 0.778 0.444 CB 1.070 Z: 7 2.017 1.612 -0.020 0.244 0.667 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 18 14.620 1.803 0.437 0.487 0.941 0.529 CB 1.473 18 residues pruned to eliminate duplicates Z: 13 6.857 1.494 0.235 0.715 0.917 0.750 CB 0.964 13 residues pruned to eliminate duplicates 6 1.667 1.465 0.225 0.539 0.600 0.400 CB 0.666 ? Z: 6 7.343 1.562 0.391 0.724 1.000 0.600 CA 1.235 6 residues pruned to eliminate duplicates Z: 7 4.646 1.679 0.261 0.368 0.833 0.500 CB 1.239 Z: 9 11.516 1.720 0.797 0.576 0.875 0.875 N 1.399 6 1.611 1.642 -0.308 0.333 0.600 0.600 CB 1.269 ? Z: 7 4.538 1.403 0.844 0.536 0.833 0.833 CB 0.829 Z: 8 2.142 1.439 0.160 0.220 0.714 0.286 N 0.943 Z: 7 4.323 1.502 0.481 0.376 0.833 0.500 CB 1.088 Z: 8 2.887 1.542 0.439 0.351 0.714 0.429 CB 0.809 Z: 11 6.322 1.696 0.064 0.425 1.000 0.800 CB 1.197 10 residues pruned to eliminate duplicates Z: 7 5.242 1.578 0.436 0.533 0.833 0.833 CB 1.097 Z: 6 4.261 1.692 0.738 0.779 1.000 0.600 CB 0.507 6 residues pruned to eliminate duplicates Z: 6 7.834 1.821 0.509 0.819 1.000 1.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 8 7.569 1.702 0.700 0.472 0.857 0.714 CB 1.187 Z: 15 15.628 1.909 0.642 0.579 0.929 0.500 CB 1.330 15 residues pruned to eliminate duplicates Z: 13 4.618 1.682 0.450 0.335 0.750 0.417 CB 0.873 Z: 14 6.739 1.394 0.522 0.404 0.923 0.769 CB 1.055 6 residues pruned to eliminate duplicates Z: 7 3.671 1.418 0.358 0.444 0.833 0.500 N 0.989 Z: 11 6.845 1.611 0.356 0.398 0.800 0.600 N 1.380 11 residues pruned to eliminate duplicates Z: 9 4.865 1.598 0.430 0.433 0.750 0.625 CB 1.075 9 residues pruned to eliminate duplicates Z: 6 3.408 1.641 0.379 0.557 0.800 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 7 3.532 1.767 0.069 0.317 0.833 0.500 CB 1.120 Z: 9 3.386 1.632 0.129 0.320 0.750 0.625 CB 1.057 Z: 8 10.150 1.638 0.343 0.853 1.000 0.857 CB 1.289 8 residues pruned to eliminate duplicates Z: 11 8.868 1.654 0.804 0.355 0.900 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 5.587 1.566 0.425 0.465 0.700 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 2.944 1.695 0.181 0.490 0.600 0.600 CB 1.107 6 1.634 1.722 0.359 0.329 0.600 0.600 CB 0.627 ? Z: 10 7.367 1.440 0.638 0.776 0.889 0.667 CB 0.918 7 residues pruned to eliminate duplicates Z: 8 4.711 1.701 0.181 0.595 0.857 0.714 CB 0.945 Z: 6 4.220 1.689 0.667 0.410 1.000 0.600 N 0.737 Z: 7 3.540 1.335 0.526 0.365 1.000 0.667 N 0.820 Z: 9 8.695 1.953 0.773 0.439 0.875 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 10 5.876 1.668 0.156 0.469 0.889 0.444 CB 1.179 10 residues pruned to eliminate duplicates Z: 7 7.461 1.545 0.461 0.618 1.000 0.833 CA 1.207 8 residues pruned to eliminate duplicates Z: 7 5.229 1.728 0.280 0.610 1.000 1.000 CB 0.870 7 residues pruned to eliminate duplicates Z: 6 5.607 1.734 0.925 0.756 0.800 0.400 CB 0.748 7 1.966 1.281 0.380 0.233 0.667 0.667 O 0.929 ? Z: 9 5.638 1.647 0.492 0.340 0.875 0.625 N 1.104 Z: 8 6.028 1.681 0.271 0.547 0.857 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 9 3.524 1.716 -0.077 0.394 1.000 0.250 CB 0.880 9 residues pruned to eliminate duplicates Z: 9 6.814 1.764 0.341 0.513 0.750 0.500 CB 1.341 9 residues pruned to eliminate duplicates Z: 6 4.400 1.770 0.230 0.325 1.000 0.400 O 1.097 Z: 15 6.913 1.716 0.181 0.419 0.857 0.429 CB 1.157 13 residues pruned to eliminate duplicates Z: 6 4.169 1.675 -0.015 0.444 1.000 0.800 CB 1.198 Z: 10 3.960 1.553 0.580 0.160 0.778 0.333 N 1.048 Z: 7 5.775 1.704 -0.066 0.646 1.000 0.667 CB 1.293 Z: 7 4.844 1.678 0.425 0.378 0.833 0.333 N 1.131 7 residues pruned to eliminate duplicates Z: 6 4.535 1.434 0.503 0.492 0.800 0.400 N 1.186 Z: 6 8.136 1.657 1.092 0.678 0.800 0.800 CB 1.114 Z: 7 9.580 1.654 0.761 0.673 1.000 0.667 N 1.145 7 residues pruned to eliminate duplicates Z: 9 6.834 1.479 0.481 0.554 0.875 0.625 N 1.195 Z: 6 2.028 1.462 0.167 0.551 0.800 0.800 CB 0.633 Z: 7 4.749 1.462 0.276 0.564 0.833 0.667 O 1.171 Z: 6 4.685 1.494 0.026 0.810 1.000 1.000 N 1.043 8 1.309 1.581 0.411 0.187 0.429 0.286 CB 0.753 ? Z: 12 6.335 1.635 0.355 0.506 0.909 0.455 CB 0.943 11 residues pruned to eliminate duplicates Z: 6 2.849 1.483 -0.058 0.458 1.000 0.800 N 0.952 Z: 7 3.419 1.701 0.056 0.386 1.000 0.500 CB 0.878 Z: 9 2.409 1.490 0.221 0.275 0.750 0.375 CB 0.805 Z: 8 8.840 1.706 0.390 0.590 1.000 0.857 N 1.292 Z: 6 5.569 1.609 0.616 0.588 0.800 0.400 CB 1.100 Z: 8 3.216 1.484 0.224 0.411 0.714 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 16 8.523 1.760 0.495 0.366 1.000 0.667 CB 0.965 16 residues pruned to eliminate duplicates Z: 6 3.028 1.523 0.567 0.339 0.800 0.600 CB 0.845 Z: 8 7.082 1.818 0.403 0.541 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 6.181 1.816 0.066 0.461 1.000 0.625 CB 1.175 Z: 6 2.555 1.689 -0.236 0.458 0.800 0.600 CB 1.155 Z: 6 3.034 1.568 0.134 0.469 0.800 0.600 CB 0.984 Z: 8 2.018 1.593 0.255 0.337 0.571 0.286 CB 0.798 Z: 12 4.406 1.601 0.611 0.336 0.636 0.364 CB 0.968 12 residues pruned to eliminate duplicates Z: 6 4.615 1.717 0.044 0.672 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 4.390 1.421 0.832 0.299 0.800 0.600 CA 1.179 Z: 9 5.997 1.555 1.041 0.362 0.750 0.625 CB 1.033 8 residues pruned to eliminate duplicates Z: 7 2.531 1.510 0.355 0.487 0.833 0.500 CB 0.614 Z: 12 17.186 1.755 0.809 0.910 1.000 0.727 CB 1.158 15 residues pruned to eliminate duplicates Z: 6 3.688 1.492 0.050 0.761 1.000 0.800 N 0.835 6 1.050 1.398 0.079 0.299 0.800 0.400 CB 0.487 ? 8 1.982 1.229 0.554 0.473 0.714 0.286 N 0.565 ? Z: 9 8.236 1.636 0.391 0.609 0.875 0.750 O 1.318 12 residues pruned to eliminate duplicates Z: 7 4.457 1.479 0.406 0.607 0.833 0.667 N 0.949 Z: 11 5.724 1.584 0.509 0.455 0.800 0.400 N 0.992 Z: 13 5.914 1.667 0.531 0.207 0.750 0.667 CB 1.261 Z: 6 5.022 1.603 0.319 0.614 0.800 0.600 CA 1.192 Z: 6 5.272 1.722 0.265 0.878 1.000 0.800 CB 0.786 Z: 6 3.991 1.609 0.264 0.304 1.000 1.000 CB 1.092 Z: 10 3.943 1.644 0.550 0.321 0.667 0.556 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 6.123 1.665 0.280 0.625 1.000 0.500 CB 1.043 Z: 11 4.593 1.447 0.666 0.404 0.800 0.600 CB 0.833 11 residues pruned to eliminate duplicates Z: 13 5.650 1.587 0.611 0.538 0.917 0.750 CB 0.670 Z: 10 6.266 1.595 0.374 0.437 0.889 0.444 CB 1.145 Z: 8 6.069 1.477 0.539 0.454 0.857 0.286 O 1.234 Z: 7 2.586 1.632 0.287 0.752 1.000 0.667 CB 0.401 7 residues pruned to eliminate duplicates Z: 7 2.592 1.309 0.318 0.457 0.667 0.333 CB 0.961 Z: 6 5.646 1.489 0.530 0.593 1.000 0.800 CB 1.014 Z: 13 6.327 1.666 0.389 0.518 0.833 0.667 CB 0.931 20 residues pruned to eliminate duplicates Z: 6 3.330 1.408 0.521 0.465 1.000 1.000 CB 0.721 6 1.741 1.521 0.156 0.271 0.800 0.400 CB 0.718 ? Z: 8 8.290 1.630 0.255 0.890 1.000 1.000 CB 1.102 Z: 10 4.579 1.676 0.689 0.264 0.889 0.333 CB 0.794 Z: 9 4.046 1.490 0.109 0.542 0.875 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 9 8.490 1.580 0.413 0.574 0.875 0.750 CB 1.430 9 residues pruned to eliminate duplicates Z: 8 3.191 1.302 0.126 0.421 0.857 0.429 N 1.042 Z: 6 3.826 1.713 0.244 0.468 0.800 0.400 CB 1.037 Z: 19 13.451 1.776 0.421 0.515 0.944 0.611 CB 1.310 19 residues pruned to eliminate duplicates Z: 6 3.023 1.670 0.517 0.356 0.800 0.600 CB 0.780 6 residues pruned to eliminate duplicates Z: 7 3.937 1.582 0.203 0.629 1.000 0.500 CB 0.748 Z: 6 4.099 1.761 0.532 0.451 0.800 0.600 CB 0.893 Z: 10 4.939 1.672 0.176 0.403 0.889 0.444 CB 1.043 Z: 6 5.058 1.670 0.210 0.635 1.000 0.800 CB 0.987 6 residues pruned to eliminate duplicates Z: 8 2.742 1.354 0.282 0.449 0.857 0.429 CB 0.734 Z: 10 4.209 1.573 0.650 0.419 0.778 0.778 CB 0.756 16 residues pruned to eliminate duplicates Z: 11 6.704 1.568 0.551 0.387 0.900 0.300 CB 1.092 Z: 15 6.601 1.566 0.625 0.327 0.786 0.429 N 1.067 Z: 17 10.646 1.863 0.271 0.451 0.812 0.500 CB 1.454 17 residues pruned to eliminate duplicates 7 1.400 1.430 0.644 0.235 0.500 0.333 N 0.662 ? Z: 6 9.340 1.623 0.541 0.789 1.000 1.000 N 1.296 Z: 7 3.556 1.424 -0.088 0.495 1.000 0.500 O 1.123 Z: 6 6.948 1.673 0.242 0.630 1.000 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 8 5.624 1.670 0.195 0.412 1.000 0.714 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 3.636 1.445 0.335 0.363 0.833 0.500 CB 1.071 7 1.843 1.590 -0.060 0.256 0.833 0.333 N 0.799 ? Z: 9 2.355 1.752 0.036 0.195 0.750 0.375 CB 0.879 21 residues pruned to eliminate duplicates Z: 7 3.262 1.435 0.155 0.353 0.833 0.667 N 1.130 Z: 7 3.571 1.323 0.324 0.507 0.833 0.167 N 0.992 Z: 6 4.267 1.527 0.449 0.463 0.800 0.200 CB 1.120 6 residues pruned to eliminate duplicates Z: 10 3.848 1.448 0.444 0.432 0.778 0.444 CB 0.847 Z: 13 5.348 1.697 0.572 0.299 0.750 0.500 CB 0.966 9 residues pruned to eliminate duplicates Z: 9 4.109 1.730 0.246 0.329 0.875 0.625 CB 0.930 Z: 15 4.222 1.495 0.504 0.246 0.714 0.357 CB 0.942 8 residues pruned to eliminate duplicates Z: 7 3.699 1.516 0.314 0.390 0.833 0.667 CB 1.022 4 residues pruned to eliminate duplicates Z: 6 4.550 1.683 0.466 0.453 0.800 0.600 CB 1.082 Z: 10 11.109 1.628 0.853 0.515 0.889 0.667 CB 1.360 12 residues pruned to eliminate duplicates Z: 6 6.901 1.558 0.408 0.689 1.000 0.800 CB 1.183 Z: 11 3.444 1.463 0.661 0.282 0.700 0.300 CB 0.818 Z: 9 2.852 1.530 0.304 0.273 0.625 0.250 N 1.046 Z: 9 7.691 1.732 0.262 0.529 1.000 0.500 CB 1.209 Z: 6 7.474 1.381 0.897 0.767 1.000 1.000 CA 1.007 Z: 6 2.567 1.498 0.256 0.502 1.000 0.400 CB 0.609 Z: 7 9.315 1.565 0.483 0.798 1.000 0.500 N 1.263 Z: 11 5.428 1.505 0.609 0.471 0.700 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 9 7.791 1.479 0.439 0.850 1.000 0.875 CB 0.959 9 residues pruned to eliminate duplicates Z: 9 4.622 1.561 0.378 0.278 0.875 0.375 CB 1.115 7 1.907 1.374 0.123 0.412 0.667 0.500 CB 0.830 ? Z: 12 6.029 1.560 0.661 0.491 0.727 0.545 CB 0.974 9 residues pruned to eliminate duplicates Z: 6 5.825 1.639 0.435 0.806 1.000 0.800 CB 0.848 5 residues pruned to eliminate duplicates Z: 11 10.824 1.958 0.651 0.287 0.900 0.300 N 1.495 7 residues pruned to eliminate duplicates Z: 12 7.016 1.717 0.125 0.496 0.818 0.636 CB 1.344 Z: 7 3.566 1.703 -0.161 0.272 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 2.655 1.428 0.171 0.532 0.833 0.833 CB 0.754 Z: 11 9.388 1.727 0.763 0.554 0.800 0.700 CB 1.156 10 residues pruned to eliminate duplicates Z: 7 3.111 1.463 0.548 0.268 0.667 0.333 CB 1.095 Z: 13 5.803 1.692 0.377 0.293 0.750 0.500 CB 1.209 10 residues pruned to eliminate duplicates Z: 11 6.262 1.760 0.615 0.213 0.900 0.300 CB 1.086 21 residues pruned to eliminate duplicates Z: 6 4.442 1.736 0.387 0.453 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 14 6.864 1.988 0.277 0.192 0.846 0.538 CB 1.280 14 residues pruned to eliminate duplicates Z: 10 10.264 1.781 0.271 0.658 1.000 0.667 CB 1.306 7 1.716 1.345 0.444 0.526 0.667 0.667 N 0.527 ? Z: 7 3.145 1.618 0.685 0.350 0.667 0.500 CB 0.831 Z: 7 7.470 1.596 0.660 0.638 0.833 0.833 CB 1.214 Z: 12 12.134 1.772 0.609 0.607 0.909 0.545 CB 1.275 16 residues pruned to eliminate duplicates Z: 6 6.241 1.435 0.922 0.603 0.800 0.600 CB 1.147 Z: 6 4.548 1.513 0.218 0.580 1.000 0.400 N 1.022 Z: 9 5.947 1.503 0.299 0.484 0.875 0.375 CB 1.251 9 residues pruned to eliminate duplicates Z: 7 5.105 1.601 0.834 0.667 0.833 0.500 N 0.730 7 residues pruned to eliminate duplicates Z: 16 12.426 1.962 0.702 0.337 1.000 0.667 CB 1.147 18 residues pruned to eliminate duplicates Z: 8 4.053 1.604 0.548 0.208 0.857 0.286 CB 1.017 Z: 6 7.463 1.737 0.330 0.663 1.000 0.600 CB 1.243 Z: 21 4.576 1.471 0.414 0.299 0.750 0.350 CB 0.821 Z: 8 2.806 1.493 0.028 0.352 0.714 0.429 C 1.135 Z: 6 5.428 1.522 0.597 0.470 1.000 0.600 CB 1.030 6 residues pruned to eliminate duplicates Z: 10 7.183 1.806 0.535 0.495 0.778 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 12 2.999 1.397 0.327 0.260 0.636 0.091 CB 1.009 Z: 6 5.888 1.455 0.416 0.572 1.000 0.800 N 1.192 Z: 7 3.312 1.324 0.231 0.519 0.833 0.667 CB 0.978 Z: 8 2.258 1.428 -0.030 0.393 0.714 0.429 N 0.966 Z: 7 2.024 1.305 0.373 0.511 0.500 0.333 CB 0.912 Z: 13 9.202 1.647 0.606 0.507 0.917 0.583 CB 1.088 12 residues pruned to eliminate duplicates Z: 8 5.991 1.622 0.593 0.574 0.857 0.857 CB 0.952 8 residues pruned to eliminate duplicates Z: 10 6.284 1.425 0.419 0.538 1.000 0.556 CA 0.998 Z: 11 7.825 1.593 0.596 0.524 0.800 0.700 CB 1.188 Z: 9 4.439 1.559 0.184 0.274 0.875 0.250 N 1.255 7 residues pruned to eliminate duplicates Z: 8 3.084 1.385 0.414 0.332 0.857 0.571 N 0.835 Z: 25 9.328 1.724 0.467 0.417 0.792 0.542 CB 1.038 28 residues pruned to eliminate duplicates Z: 15 7.718 1.834 0.752 0.324 0.714 0.500 CB 1.091 15 residues pruned to eliminate duplicates Z: 6 3.512 1.492 0.571 0.299 0.800 0.600 CA 1.047 Z: 11 13.866 1.937 0.829 0.355 1.000 0.700 N 1.448 10 residues pruned to eliminate duplicates Z: 11 3.942 1.553 0.376 0.279 0.700 0.300 N 1.069 Z: 6 2.510 1.318 0.171 0.623 0.800 0.400 O 0.810 Z: 17 9.609 1.689 0.805 0.383 0.875 0.438 CB 1.020 17 residues pruned to eliminate duplicates Z: 6 2.852 1.007 0.253 0.878 1.000 0.800 O 0.733 Z: 8 7.201 1.822 0.320 0.728 1.000 0.857 CB 0.922 Z: 11 8.172 1.624 0.535 0.532 0.900 0.600 N 1.115 19 residues pruned to eliminate duplicates Z: 9 3.161 1.445 0.563 0.343 0.750 0.625 CB 0.782 Z: 8 6.618 1.763 0.292 0.567 1.000 0.714 CB 1.030 Z: 7 4.030 1.506 0.166 0.591 1.000 0.667 CB 0.859 Z: 7 2.370 1.391 0.132 0.397 0.833 0.500 CB 0.822 Z: 10 7.793 1.465 0.228 0.719 1.000 0.778 CB 1.184 10 residues pruned to eliminate duplicates Z: 7 2.703 1.376 0.072 0.400 1.000 0.500 CB 0.831 Z: 6 3.891 1.492 0.413 0.505 0.800 0.600 N 1.026 6 residues pruned to eliminate duplicates Z: 6 2.889 1.549 0.311 0.542 0.800 0.800 CB 0.763 6 residues pruned to eliminate duplicates Z: 6 2.434 1.359 0.033 0.476 0.800 0.800 CB 0.993 6 1.747 1.384 0.131 0.248 0.800 0.600 C 0.834 ? Z: 7 8.222 1.646 0.842 0.644 0.833 0.833 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 3.408 1.028 0.748 0.667 1.000 0.600 O 0.727 Z: 6 4.554 1.241 0.820 0.472 1.000 0.600 CB 0.927 Z: 6 3.235 1.466 0.366 0.777 1.000 0.800 CB 0.566 Z: 7 3.583 1.539 0.529 0.124 0.833 0.333 CB 1.194 Z: 16 8.555 1.806 0.301 0.370 0.867 0.667 CB 1.246 13 residues pruned to eliminate duplicates 6 1.667 1.188 0.388 0.300 0.600 0.600 N 0.942 ? Z: 10 3.243 1.201 0.739 0.236 0.778 0.333 N 0.904 Z: 14 6.824 1.632 0.374 0.559 0.846 0.692 CB 0.943 14 residues pruned to eliminate duplicates Z: 8 4.580 1.596 0.112 0.484 0.857 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 2.721 1.612 0.554 0.298 0.600 0.400 CB 1.015 Z: 6 9.054 1.573 0.468 0.783 1.000 0.800 CA 1.367 6 residues pruned to eliminate duplicates Z: 7 7.198 1.669 0.398 0.605 1.000 0.667 CB 1.139 8 1.454 1.385 0.741 0.102 0.571 0.429 CB 0.663 ? Z: 9 8.580 1.838 0.400 0.671 1.000 0.750 CB 1.006 7 residues pruned to eliminate duplicates Z: 8 3.972 1.594 0.088 0.330 0.857 0.429 CB 1.217 9 1.924 1.400 0.022 0.209 0.750 0.250 CB 0.895 ? 6 1.339 1.345 0.055 0.283 0.800 0.400 CB 0.673 ? Z: 9 4.397 1.527 0.635 0.282 0.625 0.500 CB 1.273 Z: 6 3.450 1.486 0.400 0.537 0.800 0.600 O 0.894 Z: 11 5.400 1.637 0.370 0.400 0.800 0.700 CB 1.058 Z: 7 3.137 1.737 0.684 0.277 0.500 0.333 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 3.620 1.371 0.232 0.379 1.000 0.857 N 0.922 Z: 8 2.717 1.539 0.318 0.327 0.714 0.571 CB 0.857 8 residues pruned to eliminate duplicates Z: 13 4.597 1.395 0.448 0.443 0.750 0.583 CB 0.929 12 residues pruned to eliminate duplicates Z: 21 3.691 1.572 0.271 0.244 0.650 0.500 CB 0.854 13 residues pruned to eliminate duplicates Z: 6 4.897 1.422 0.446 0.702 0.800 0.600 CB 1.108 Z: 7 4.692 1.435 0.567 0.348 1.000 0.667 O 1.005 Z: 7 3.703 1.208 1.011 0.267 0.833 0.667 N 0.974 Z: 10 4.629 1.439 0.282 0.617 0.667 0.444 O 1.123 10 residues pruned to eliminate duplicates Z: 6 2.190 1.264 0.589 0.404 0.600 0.400 CB 0.899 Z: 6 4.703 1.667 0.590 0.409 0.800 0.600 O 1.091 Z: 19 3.488 1.418 0.353 0.306 0.667 0.389 N 0.798 19 residues pruned to eliminate duplicates Z: 7 3.253 1.529 0.285 0.452 0.833 0.667 CB 0.852 Z: 6 2.324 1.314 0.463 0.517 1.000 0.600 CB 0.532 Z: 9 5.622 1.612 0.297 0.505 1.000 0.625 CB 0.947 12 residues pruned to eliminate duplicates Z: 6 2.442 1.451 -0.009 0.585 1.000 0.600 CB 0.700 Z: 6 4.105 1.209 0.544 0.604 1.000 1.000 O 0.891 Z: 6 4.025 1.661 0.282 0.318 0.800 0.400 N 1.291 Z: 6 2.750 1.323 0.638 0.851 0.800 0.800 CB 0.525 5 residues pruned to eliminate duplicates 6 1.993 1.300 0.264 0.432 0.800 0.600 CB 0.728 ? Z: 10 4.751 1.577 0.562 0.234 0.667 0.444 CB 1.315 Z: 6 4.089 1.671 0.977 0.404 0.600 0.600 CB 1.021 Z: 13 5.621 1.599 0.334 0.390 0.750 0.333 CB 1.140 7 residues pruned to eliminate duplicates Z: 10 7.068 1.682 0.415 0.432 0.889 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 10.250 1.756 0.850 0.453 1.000 0.429 N 1.251 10 residues pruned to eliminate duplicates Z: 7 7.399 1.411 0.691 0.651 1.000 0.667 CB 1.100 Z: 8 6.697 1.684 0.316 0.674 1.000 0.714 CB 0.973 7 residues pruned to eliminate duplicates Z: 11 3.357 1.286 0.323 0.242 0.900 0.500 N 0.935 Z: 12 4.299 1.511 0.447 0.605 0.909 0.818 CB 0.590 10 residues pruned to eliminate duplicates Z: 7 5.117 1.744 0.303 0.500 0.833 0.667 CB 1.103 Z: 9 2.902 1.444 0.187 0.310 0.750 0.375 CB 0.986 Z: 7 2.873 1.438 0.363 0.320 0.833 0.667 CB 0.876 Z: 15 3.618 1.474 0.341 0.244 0.714 0.357 CB 0.920 Z: 11 8.503 1.621 0.689 0.487 0.800 0.600 CB 1.243 11 residues pruned to eliminate duplicates 6 1.557 1.234 -0.240 0.469 1.000 0.600 CB 0.767 ? Z: 7 2.709 1.505 0.413 0.625 0.667 0.667 CB 0.693 Z: 7 2.383 1.405 0.321 0.390 0.500 0.333 CA 1.179 Z: 6 6.928 1.488 0.607 0.555 1.000 0.600 CB 1.228 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.335 1.717 0.736 0.439 0.800 0.600 CB 1.265 6 residues pruned to eliminate duplicates Z: 7 3.458 1.572 0.300 0.382 0.833 0.500 N 0.940 7 residues pruned to eliminate duplicates Z: 6 3.606 1.888 0.215 0.376 1.000 0.400 CB 0.803 6 residues pruned to eliminate duplicates Z: 6 4.442 1.709 0.218 0.323 1.000 0.400 CB 1.159 5 residues pruned to eliminate duplicates Z: 8 6.446 1.508 0.826 0.304 0.857 0.429 CB 1.284 6 residues pruned to eliminate duplicates Z: 11 8.915 1.478 0.431 0.781 1.000 0.700 CB 1.040 16 residues pruned to eliminate duplicates Z: 10 6.948 1.515 0.478 0.835 1.000 0.778 CB 0.775 10 residues pruned to eliminate duplicates Z: 9 7.185 1.518 0.426 0.821 1.000 0.625 CB 0.888 9 residues pruned to eliminate duplicates Z: 11 5.877 1.475 0.242 0.757 0.900 0.700 CB 0.897 11 residues pruned to eliminate duplicates Z: 8 7.182 1.635 0.693 0.691 0.714 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 11 6.261 1.472 0.482 0.780 1.000 0.700 CB 0.709 11 residues pruned to eliminate duplicates Z: 13 4.636 1.725 0.118 0.276 0.667 0.417 CB 1.341 13 residues pruned to eliminate duplicates Z: 14 5.600 1.692 0.232 0.373 0.769 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 8 4.466 1.753 0.623 0.391 0.714 0.571 CB 0.932 8 residues pruned to eliminate duplicates Z: 6 5.534 1.766 0.444 0.522 1.000 0.800 CB 0.950 6 residues pruned to eliminate duplicates Z: 7 3.953 1.577 0.171 0.299 0.833 0.167 CB 1.312 7 residues pruned to eliminate duplicates Z: 6 2.318 1.258 0.448 0.196 1.000 0.400 O 0.818 6 residues pruned to eliminate duplicates Z: 9 3.857 1.560 0.282 0.265 0.750 0.375 N 1.188 8 residues pruned to eliminate duplicates Z: 6 7.191 1.649 0.681 0.477 1.000 1.000 CB 1.188 Z: 6 3.739 1.656 0.508 0.386 0.600 0.400 CB 1.259 Z: 6 3.110 1.462 0.444 0.299 0.800 0.800 CB 1.031 Z: 14 14.559 1.707 0.386 0.848 1.000 0.846 CB 1.265 14 residues pruned to eliminate duplicates Z: 14 11.501 1.630 0.362 0.811 1.000 0.615 CB 1.096 14 residues pruned to eliminate duplicates Z: 8 10.434 1.834 0.625 0.629 1.000 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 10 12.119 1.664 0.686 0.731 1.000 0.444 N 1.170 9 residues pruned to eliminate duplicates Z: 14 12.706 1.660 0.415 0.823 1.000 0.615 CB 1.134 14 residues pruned to eliminate duplicates Z: 13 15.768 1.713 0.571 0.832 1.000 0.750 CB 1.270 13 residues pruned to eliminate duplicates Z: 11 10.623 1.811 0.433 0.817 0.800 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 13 10.568 1.822 0.523 0.695 0.917 0.833 CB 1.004 13 residues pruned to eliminate duplicates Z: 19 10.823 1.654 0.441 0.586 0.833 0.667 N 1.182 16 residues pruned to eliminate duplicates Z: 12 11.903 1.765 0.821 0.759 0.909 0.636 CB 0.975 12 residues pruned to eliminate duplicates Z: 15 14.915 1.675 0.798 0.715 0.929 0.571 CB 1.173 15 residues pruned to eliminate duplicates Z: 6 4.826 1.493 0.865 0.347 1.000 1.000 CB 0.916 4 residues pruned to eliminate duplicates Z: 7 7.593 1.645 0.283 0.688 1.000 0.833 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 5.684 1.466 0.612 0.381 1.000 0.500 N 1.115 7 residues pruned to eliminate duplicates Z: 6 6.128 1.401 0.851 0.533 1.000 0.600 N 1.023 6 residues pruned to eliminate duplicates 6 1.947 1.116 0.817 0.228 0.800 0.400 CA 0.738 ? Z: 9 4.569 1.263 0.601 0.444 0.875 0.375 O 0.967 3 residues pruned to eliminate duplicates 6 1.880 1.651 0.681 0.175 0.400 0.200 N 1.123 ? Z: 7 4.982 1.426 0.510 0.406 1.000 0.333 O 1.043 7 residues pruned to eliminate duplicates Z: 8 5.639 1.543 0.397 0.539 0.857 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 6 3.545 1.459 0.206 0.280 1.000 0.400 CB 1.155 Z: 6 4.847 1.777 0.558 0.289 0.800 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 16 12.027 1.903 0.574 0.496 0.800 0.400 CB 1.301 16 residues pruned to eliminate duplicates Z: 14 11.568 1.984 0.537 0.495 0.846 0.385 CB 1.250 14 residues pruned to eliminate duplicates Z: 13 13.310 1.800 0.790 0.586 1.000 0.417 CB 1.098 21 residues pruned to eliminate duplicates Z: 6 3.230 1.528 0.241 0.358 0.800 0.600 CA 1.108 6 residues pruned to eliminate duplicates Z: 15 13.065 1.946 0.620 0.512 1.000 0.643 CB 1.095 15 residues pruned to eliminate duplicates Z: 8 4.401 1.745 0.519 0.276 0.714 0.286 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 6.537 1.538 0.410 0.864 1.000 0.500 CB 0.903 7 residues pruned to eliminate duplicates Z: 12 4.942 1.509 0.436 0.565 0.727 0.455 CB 0.887 9 residues pruned to eliminate duplicates Z: 7 10.119 1.627 0.838 0.830 0.833 0.833 O 1.247 7 residues pruned to eliminate duplicates Z: 10 11.694 1.510 0.661 0.854 1.000 0.667 N 1.147 12 residues pruned to eliminate duplicates Z: 8 6.132 1.501 0.398 0.894 0.857 0.714 O 0.924 8 residues pruned to eliminate duplicates Z: 9 8.372 1.542 0.311 0.891 1.000 0.750 CB 1.053 11 residues pruned to eliminate duplicates Z: 8 2.817 1.373 0.246 0.335 0.857 0.571 CB 0.869 Z: 6 2.585 1.465 0.409 0.355 0.800 0.400 N 0.819 Z: 14 9.738 1.534 0.238 0.804 1.000 0.615 CB 1.091 12 residues pruned to eliminate duplicates Z: 11 8.593 1.603 0.207 0.771 0.900 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 26 11.336 1.711 0.570 0.396 0.920 0.440 CB 1.024 28 residues pruned to eliminate duplicates Z: 9 8.807 1.587 0.279 0.896 1.000 1.000 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 4.749 1.604 0.382 0.617 0.714 0.571 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 5.653 1.665 0.152 0.776 0.833 0.667 O 1.132 7 residues pruned to eliminate duplicates Z: 9 9.522 1.502 0.440 0.817 1.000 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 8 5.362 1.656 -0.037 0.791 0.857 0.429 O 1.148 8 residues pruned to eliminate duplicates Z: 8 5.039 1.802 0.563 0.386 0.857 0.571 CB 0.891 Z: 6 5.099 1.503 0.556 0.322 1.000 0.800 O 1.187 6 residues pruned to eliminate duplicates 7 1.813 1.188 0.467 0.447 0.833 0.333 CA 0.538 ? Z: 6 3.033 1.350 0.329 0.352 1.000 1.000 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 8.988 1.640 0.566 0.611 1.000 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 7 8.331 1.594 0.520 0.587 1.000 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 8 5.582 1.542 0.460 0.478 0.714 0.571 CB 1.342 8 residues pruned to eliminate duplicates Z: 13 4.601 1.451 0.330 0.368 0.833 0.417 CB 0.952 13 residues pruned to eliminate duplicates Z: 7 6.711 1.735 0.472 0.449 0.833 0.500 CB 1.355 8 residues pruned to eliminate duplicates Z: 7 9.130 1.596 1.229 0.484 0.833 0.667 CB 1.278 Z: 6 6.144 1.655 1.353 0.403 0.600 0.600 N 1.303 6 residues pruned to eliminate duplicates Z: 16 12.700 1.947 0.736 0.350 1.000 0.667 CB 1.141 23 residues pruned to eliminate duplicates Z: 15 11.038 2.030 0.519 0.296 0.929 0.500 CB 1.293 15 residues pruned to eliminate duplicates Z: 18 9.982 1.915 0.526 0.333 0.941 0.706 CB 1.056 17 residues pruned to eliminate duplicates Z: 6 4.977 1.641 0.593 0.275 0.800 0.000 N 1.372 6 residues pruned to eliminate duplicates Z: 15 9.156 1.945 0.615 0.340 0.857 0.571 CB 1.082 15 residues pruned to eliminate duplicates Z: 17 11.807 1.870 0.721 0.342 1.000 0.562 CB 1.090 30 residues pruned to eliminate duplicates Z: 12 7.747 1.665 0.440 0.460 0.818 0.545 CB 1.240 12 residues pruned to eliminate duplicates Z: 9 9.079 1.703 0.468 0.493 1.000 0.625 CB 1.294 8 residues pruned to eliminate duplicates Z: 7 6.397 1.358 1.282 0.514 1.000 0.833 N 0.831 Z: 7 4.812 1.244 1.276 0.351 0.833 0.333 O 0.979 9 residues pruned to eliminate duplicates Z: 7 5.312 1.646 0.151 0.699 1.000 0.667 CB 0.955 12 residues pruned to eliminate duplicates Z: 8 5.563 1.567 0.328 0.616 0.857 0.571 CB 1.056 7 residues pruned to eliminate duplicates Z: 7 7.392 1.700 0.254 0.702 1.000 0.667 CB 1.178 8 residues pruned to eliminate duplicates Z: 7 8.443 1.707 0.620 0.687 1.000 0.667 CB 1.051 7 residues pruned to eliminate duplicates Z: 9 6.618 1.651 0.270 0.509 1.000 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 14 8.074 1.725 0.304 0.446 0.923 0.692 CB 1.140 14 residues pruned to eliminate duplicates Z: 7 3.064 1.235 0.239 0.486 1.000 0.833 CB 0.829 7 residues pruned to eliminate duplicates Z: 12 9.246 1.757 0.423 0.452 1.000 0.636 CB 1.171 12 residues pruned to eliminate duplicates Z: 6 6.315 1.616 0.483 0.453 1.000 0.800 N 1.236 5 residues pruned to eliminate duplicates Z: 8 4.963 1.504 0.678 0.282 0.857 0.286 CB 1.109 7 residues pruned to eliminate duplicates 6 1.843 1.388 0.257 0.188 0.800 0.600 O 0.858 ? Z: 6 3.292 1.853 -0.098 0.221 0.800 0.000 O 1.527 6 residues pruned to eliminate duplicates Z: 14 11.412 1.884 0.525 0.489 0.923 0.615 CB 1.207 15 residues pruned to eliminate duplicates Z: 6 7.493 1.814 1.382 0.108 0.800 0.200 O 1.594 6 residues pruned to eliminate duplicates Z: 15 10.475 1.877 0.604 0.451 0.786 0.571 CB 1.244 15 residues pruned to eliminate duplicates Z: 6 4.602 1.444 0.510 0.427 1.000 0.400 O 1.019 Z: 6 3.906 1.277 0.470 0.801 1.000 1.000 N 0.715 Z: 7 4.537 1.340 0.494 0.721 1.000 0.833 N 0.758 6 residues pruned to eliminate duplicates Z: 6 2.442 1.366 0.013 0.548 1.000 0.800 CB 0.753 6 residues pruned to eliminate duplicates Z: 10 7.724 1.611 0.377 0.581 0.889 0.667 N 1.208 9 residues pruned to eliminate duplicates Z: 6 3.387 1.395 0.645 0.284 0.800 0.400 N 1.053 6 residues pruned to eliminate duplicates Z: 10 7.053 1.701 0.324 0.597 0.889 0.667 CB 1.071 10 residues pruned to eliminate duplicates Z: 11 5.964 1.695 0.302 0.539 0.900 0.700 CB 0.914 11 residues pruned to eliminate duplicates Z: 8 7.438 1.760 0.431 0.562 0.857 0.571 CB 1.226 8 residues pruned to eliminate duplicates Z: 11 7.431 1.668 0.446 0.527 0.900 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 9 9.474 1.864 0.491 0.610 0.875 0.625 CB 1.241 11 residues pruned to eliminate duplicates Z: 7 3.694 1.382 0.748 0.749 0.833 0.833 CB 0.600 7 residues pruned to eliminate duplicates Z: 6 7.148 1.818 0.962 0.324 0.800 0.200 N 1.359 7 residues pruned to eliminate duplicates Z: 6 7.219 1.438 0.807 0.480 1.000 1.000 C 1.268 6 residues pruned to eliminate duplicates Z: 6 16.411 2.026 0.869 0.793 1.000 1.000 N 1.499 8 residues pruned to eliminate duplicates Z: 6 2.858 1.553 0.450 0.449 0.800 0.400 CB 0.747 6 residues pruned to eliminate duplicates Z: 12 3.772 1.790 -0.183 0.389 0.909 0.636 CB 0.962 9 residues pruned to eliminate duplicates Z: 6 2.301 1.542 -0.011 0.468 0.600 0.200 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 2.225 1.830 -0.152 0.323 0.800 0.400 CB 0.973 6 residues pruned to eliminate duplicates Z: 21 6.679 1.756 0.438 0.384 0.800 0.450 CB 0.836 20 residues pruned to eliminate duplicates Z: 7 2.172 1.322 0.179 0.329 0.667 0.333 O 1.029 5 residues pruned to eliminate duplicates Z: 6 3.568 1.438 0.422 0.477 1.000 0.800 CB 0.799 6 residues pruned to eliminate duplicates Z: 9 4.667 1.652 0.450 0.277 1.000 0.500 CB 0.887 Z: 6 6.010 1.515 0.189 0.623 1.000 1.000 N 1.329 6 residues pruned to eliminate duplicates Z: 10 6.944 1.707 0.474 0.433 0.778 0.222 CB 1.268 9 residues pruned to eliminate duplicates Z: 7 3.819 1.270 0.161 0.495 1.000 0.333 CA 1.063 8 residues pruned to eliminate duplicates Z: 10 3.889 1.470 0.406 0.331 0.667 0.333 O 1.133 10 residues pruned to eliminate duplicates Z: 6 3.600 1.579 0.434 0.415 0.800 0.600 CB 0.972 Z: 6 6.184 1.536 0.787 0.369 1.000 0.800 CB 1.159 6 residues pruned to eliminate duplicates Z: 7 9.113 1.688 0.586 0.481 1.000 0.500 CA 1.417 7 residues pruned to eliminate duplicates Z: 8 12.278 2.168 0.653 0.504 0.857 0.429 CB 1.505 8 residues pruned to eliminate duplicates Z: 6 6.881 1.670 0.544 0.469 1.000 0.400 CB 1.232 Z: 8 6.369 1.506 0.671 0.453 1.000 0.286 N 1.004 9 residues pruned to eliminate duplicates Z: 6 5.752 1.611 0.429 0.342 1.000 0.800 N 1.327 Z: 6 2.466 1.346 0.557 0.386 0.800 0.400 N 0.743 Z: 6 3.258 1.444 0.282 0.348 0.800 0.600 CB 1.161 Z: 7 3.711 1.267 0.500 0.443 1.000 0.833 CB 0.846 7 residues pruned to eliminate duplicates Z: 6 3.932 1.413 0.425 0.630 1.000 0.800 N 0.772 Z: 6 3.160 1.369 0.404 0.359 1.000 0.600 CB 0.856 Z: 6 3.196 1.096 1.279 0.457 1.000 0.600 CA 0.598 Z: 6 3.579 1.559 0.203 0.382 0.800 0.800 CB 1.209 Z: 6 4.628 1.823 0.349 0.398 0.800 0.600 CB 1.171 6 residues pruned to eliminate duplicates Z: 15 14.361 1.964 0.452 0.570 0.857 0.714 CB 1.468 15 residues pruned to eliminate duplicates Z: 16 12.200 1.921 0.363 0.505 0.867 0.667 CB 1.382 16 residues pruned to eliminate duplicates Z: 14 16.890 2.016 0.482 0.573 0.923 0.692 CB 1.583 20 residues pruned to eliminate duplicates Z: 6 5.690 1.635 0.314 0.487 1.000 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 14 15.655 2.015 0.405 0.642 0.923 0.692 CB 1.455 14 residues pruned to eliminate duplicates Z: 6 4.303 1.517 0.454 0.338 0.800 0.600 O 1.301 6 residues pruned to eliminate duplicates Z: 23 9.801 1.698 0.472 0.368 0.909 0.500 CB 1.059 16 residues pruned to eliminate duplicates 6 1.179 1.370 0.272 0.156 0.600 0.200 N 0.769 ? Z: 6 6.003 1.414 0.951 0.472 1.000 0.600 CB 1.002 7 residues pruned to eliminate duplicates Z: 6 3.459 1.255 0.827 0.442 0.800 0.600 CA 0.895 Z: 6 7.952 1.728 0.462 0.443 1.000 0.800 CB 1.493 6 residues pruned to eliminate duplicates Z: 12 8.642 1.912 0.502 0.276 0.727 0.545 CB 1.608 11 residues pruned to eliminate duplicates Z: 6 5.660 1.566 0.679 0.415 1.000 0.600 N 1.052 6 residues pruned to eliminate duplicates Z: 13 10.064 1.840 0.699 0.280 0.833 0.500 N 1.430 13 residues pruned to eliminate duplicates Z: 15 10.056 1.865 0.596 0.247 0.857 0.286 CB 1.411 15 residues pruned to eliminate duplicates Z: 12 13.276 1.998 0.645 0.323 1.000 0.545 N 1.480 13 residues pruned to eliminate duplicates Z: 7 12.183 1.773 1.077 0.510 1.000 0.333 CA 1.336 7 residues pruned to eliminate duplicates Z: 13 14.111 1.984 0.786 0.283 1.000 0.667 CB 1.467 13 residues pruned to eliminate duplicates Z: 14 11.602 1.891 0.785 0.276 1.000 0.615 CB 1.229 14 residues pruned to eliminate duplicates Z: 20 7.478 1.553 0.532 0.381 0.737 0.421 CB 1.110 13 residues pruned to eliminate duplicates Z: 6 3.230 1.490 1.097 0.328 0.800 0.400 N 0.698 6 residues pruned to eliminate duplicates Z: 7 5.070 1.992 0.418 0.520 0.833 0.667 CB 0.862 7 residues pruned to eliminate duplicates Z: 16 9.498 1.732 0.352 0.608 1.000 0.733 CB 0.945 8 residues pruned to eliminate duplicates Z: 6 5.176 1.438 0.362 0.476 1.000 0.400 N 1.211 7 residues pruned to eliminate duplicates Z: 7 4.809 1.644 0.916 0.450 0.833 0.333 CB 0.787 Z: 6 3.963 1.650 0.467 0.304 0.800 0.200 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 6.009 1.826 0.231 0.337 1.000 0.200 CB 1.429 6 residues pruned to eliminate duplicates Z: 7 9.534 1.917 0.842 0.528 0.667 0.333 CA 1.609 9 residues pruned to eliminate duplicates Z: 8 9.000 1.682 0.801 0.763 0.714 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 8 9.092 1.728 0.577 0.780 0.857 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 11 12.386 1.555 0.928 0.827 1.000 0.600 CB 0.984 8 residues pruned to eliminate duplicates Z: 8 9.985 1.663 0.926 0.814 1.000 0.429 CB 0.896 8 residues pruned to eliminate duplicates Z: 23 9.521 1.730 0.460 0.346 0.864 0.409 CB 1.100 19 residues pruned to eliminate duplicates Z: 10 9.246 1.769 0.522 0.589 0.889 0.222 CB 1.183 10 residues pruned to eliminate duplicates Z: 19 7.675 1.636 0.398 0.387 0.778 0.389 CB 1.147 30 residues pruned to eliminate duplicates Z: 6 4.257 1.747 0.174 0.313 1.000 0.800 CB 1.141 5 residues pruned to eliminate duplicates Z: 6 2.095 1.247 0.677 0.184 0.800 0.600 CB 0.819 682 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 7 D: 6 E: 6 F: 7 G: 6 H: 9 I: 7 J: 6 K: 9 L: 6 M: 6 N: 7 O: 8 P: 6 Q: 7 R: 12 S: 6 T: 6 U: 6 V: 11 W: 11 X: 7 Y: 12 Z: 7 Z: 7 Z: 7 Z: 11 Z: 6 Z: 14 Z: 7 Z: 7 Z: 8 Z: 6 Z: 7 Z: 9 Z: 9 Z: 17 Z: 10 Z: 7 Z: 23 Z: 8 Z: 10 Z: 6 Z: 13 Z: 10 Z: 6 Z: 14 Z: 7 Z: 10 Z: 18 Z: 6 Z: 9 Z: 6 Z: 9 Z: 6 Z: 13 Z: 23 Z: 18 Z: 8 Z: 15 Z: 6 Z: 24 Z: 17 Z: 14 Z: 13 Z: 33 CC for partial structure against native data = 15.57 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.436, Connect. = 0.600 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.635 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.676 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.686 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.693 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.698 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.702 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.705 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.707 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.709 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6095 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.933 1.791 1.034 0.652 0.857 0.714 CB 1.149 B: 8 4.382 1.881 0.045 0.269 0.857 0.714 N 1.279 C: 6 9.852 2.122 0.309 0.508 1.000 1.000 CB 1.573 6 1.981 1.765 -0.175 0.252 0.800 0.600 CB 1.012 ? D: 12 7.401 1.767 0.170 0.533 0.909 0.727 CB 1.149 E: 13 14.131 1.680 0.546 0.840 1.000 0.750 CB 1.171 F: 11 6.840 1.833 0.342 0.295 0.900 0.700 CB 1.229 G: 14 13.524 1.887 0.511 0.510 1.000 0.769 CB 1.303 H: 10 9.944 1.834 0.538 0.440 0.889 0.667 CB 1.407 I: 7 6.725 1.708 0.603 0.354 0.833 0.333 O 1.410 J: 7 5.519 1.883 0.590 0.520 0.667 0.667 CB 1.107 K: 10 6.482 1.871 0.110 0.543 1.000 0.556 CB 0.998 L: 11 10.473 1.950 0.339 0.527 1.000 0.600 CB 1.234 M: 8 7.163 1.791 0.676 0.440 0.714 0.286 CB 1.344 8 residues pruned to eliminate duplicates N: 9 3.724 1.907 0.265 0.457 0.875 0.375 CB 0.652 9 residues pruned to eliminate duplicates O: 7 9.004 1.744 0.753 0.656 0.833 0.667 CB 1.247 P: 13 16.596 1.742 0.816 0.805 1.000 0.667 CB 1.161 13 residues pruned to eliminate duplicates Q: 7 4.369 1.847 0.020 0.525 0.833 0.667 CB 1.109 R: 12 17.042 1.810 0.829 0.860 0.909 0.727 CB 1.255 13 residues pruned to eliminate duplicates S: 7 2.641 1.725 0.222 0.248 0.833 0.500 CB 0.821 T: 6 5.418 1.730 0.482 0.538 0.800 0.600 CB 1.138 U: 13 3.644 1.573 0.019 0.428 0.750 0.417 CB 0.943 9 residues pruned to eliminate duplicates V: 13 8.024 1.742 0.522 0.451 0.833 0.333 CB 1.102 10 residues pruned to eliminate duplicates W: 14 5.834 1.589 0.559 0.351 0.692 0.462 CB 1.109 X: 9 3.977 1.562 0.422 0.294 0.750 0.750 CB 1.063 9 residues pruned to eliminate duplicates Y: 8 4.836 1.770 0.110 0.305 0.857 0.571 CB 1.348 Z: 6 3.565 1.812 0.140 0.399 0.800 0.400 N 1.073 Z: 14 12.167 1.898 0.552 0.334 0.923 0.538 N 1.489 Z: 6 6.742 1.706 0.636 0.478 0.800 0.600 CB 1.381 Z: 7 10.994 1.894 0.450 0.675 1.000 0.833 CB 1.391 7 residues pruned to eliminate duplicates Z: 10 5.882 1.633 0.615 0.485 0.778 0.556 CB 0.970 Z: 14 5.345 1.670 0.383 0.448 0.769 0.692 CB 0.879 Z: 6 5.568 1.802 0.451 0.584 0.800 0.600 CB 1.098 Z: 7 3.625 1.491 0.886 0.524 0.833 0.500 CB 0.616 Z: 7 5.834 1.472 0.182 0.590 1.000 0.500 O 1.255 Z: 7 2.737 1.726 0.005 0.335 0.667 0.500 O 1.158 7 residues pruned to eliminate duplicates Z: 7 3.918 1.669 -0.168 0.552 1.000 0.500 CB 1.095 7 1.849 1.642 -0.110 0.251 0.667 0.333 O 1.032 ? Z: 9 5.334 1.798 0.463 0.266 0.625 0.500 CB 1.498 5 residues pruned to eliminate duplicates Z: 7 9.252 1.706 0.682 0.594 0.833 0.667 CB 1.444 Z: 8 9.915 1.761 0.576 0.463 1.000 0.571 N 1.402 7 residues pruned to eliminate duplicates Z: 13 6.747 1.755 0.420 0.362 0.833 0.250 CB 1.088 Z: 13 7.824 1.777 0.600 0.253 0.833 0.667 CB 1.266 Z: 15 3.934 1.589 0.450 0.225 0.643 0.214 CB 0.980 Z: 15 8.534 1.762 0.561 0.545 1.000 0.643 CB 0.793 15 residues pruned to eliminate duplicates Z: 12 6.613 1.808 0.436 0.350 0.818 0.455 CB 1.104 Z: 9 7.099 1.781 0.926 0.692 0.875 0.750 CB 0.701 Z: 8 6.952 1.757 0.322 0.501 0.857 0.571 CB 1.318 Z: 25 9.059 1.679 0.461 0.247 0.917 0.583 CB 1.101 13 residues pruned to eliminate duplicates Z: 8 7.081 1.636 0.354 0.673 0.857 0.714 CB 1.202 Z: 9 3.482 1.665 0.256 0.500 0.875 0.500 CB 0.673 Z: 6 7.569 1.931 0.441 0.637 0.800 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 14 8.899 1.889 0.292 0.328 0.846 0.538 CB 1.443 14 residues pruned to eliminate duplicates Z: 12 5.112 1.607 0.443 0.328 0.727 0.364 CB 1.104 Z: 9 5.181 1.532 0.185 0.821 0.875 0.875 CB 0.873 Z: 8 7.190 1.768 0.204 0.601 0.857 0.571 CB 1.354 10 residues pruned to eliminate duplicates Z: 12 16.539 1.756 0.574 0.884 1.000 0.727 CB 1.304 11 residues pruned to eliminate duplicates Z: 8 3.045 1.769 -0.102 0.136 0.857 0.429 CB 1.329 Z: 9 6.192 1.644 0.161 0.555 0.875 0.625 CB 1.242 8 residues pruned to eliminate duplicates Z: 6 4.786 1.842 0.230 0.345 0.800 0.400 CB 1.398 Z: 7 6.397 1.738 0.089 0.809 1.000 0.833 CB 1.054 8 residues pruned to eliminate duplicates Z: 6 2.632 1.687 -0.064 0.398 0.800 0.600 CB 1.038 Z: 8 5.672 1.896 0.322 0.384 0.857 0.429 CB 1.129 Z: 6 2.273 1.370 0.690 0.451 0.600 0.400 CB 0.770 Z: 10 9.533 1.828 0.797 0.533 0.778 0.778 CB 1.204 8 residues pruned to eliminate duplicates Z: 6 5.505 1.828 0.299 0.624 1.000 0.600 CB 0.923 Z: 8 7.514 1.802 0.606 0.373 0.857 0.857 CB 1.311 Z: 9 3.656 1.622 0.077 0.441 0.750 0.250 CB 1.049 9 residues pruned to eliminate duplicates Z: 6 2.012 1.542 0.497 0.343 0.400 0.400 CB 1.156 Z: 6 4.689 1.581 0.336 0.450 0.800 0.600 N 1.306 6 residues pruned to eliminate duplicates Z: 12 18.671 1.808 1.005 0.899 1.000 0.818 CB 1.110 12 residues pruned to eliminate duplicates Z: 11 12.304 1.831 0.926 0.858 0.900 0.600 CB 0.902 11 residues pruned to eliminate duplicates Z: 11 5.201 1.618 0.230 0.500 0.800 0.600 CB 1.033 Z: 14 7.405 1.740 0.387 0.511 0.846 0.462 CB 0.995 Z: 15 11.370 1.756 0.698 0.486 0.857 0.643 CB 1.206 Z: 15 6.586 1.777 0.552 0.349 0.643 0.571 CB 1.169 15 residues pruned to eliminate duplicates Z: 10 6.053 1.626 0.421 0.694 1.000 0.556 CB 0.732 Z: 11 3.581 1.465 0.523 0.539 0.700 0.500 CB 0.698 Z: 8 6.339 1.634 0.390 0.379 0.857 0.286 CB 1.400 Z: 18 6.072 1.518 0.601 0.345 0.765 0.412 CB 0.938 Z: 9 5.908 1.667 0.192 0.623 0.750 0.250 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 7.957 1.635 0.607 0.685 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 18 8.418 1.788 0.480 0.228 0.941 0.353 CB 1.126 18 residues pruned to eliminate duplicates Z: 11 5.570 1.532 0.357 0.408 0.900 0.600 CB 1.037 Z: 6 4.970 1.667 0.573 0.423 1.000 0.400 N 0.918 Z: 15 8.715 1.734 0.291 0.341 0.857 0.571 CB 1.443 15 residues pruned to eliminate duplicates Z: 10 10.743 1.828 0.649 0.524 1.000 0.556 CB 1.160 Z: 15 13.243 1.784 0.559 0.505 1.000 0.571 CB 1.266 12 residues pruned to eliminate duplicates Z: 6 3.263 1.509 0.354 0.287 1.000 0.600 CB 0.908 Z: 7 3.643 1.925 0.006 0.324 0.833 0.333 CB 1.118 Z: 8 8.227 1.944 0.417 0.674 0.857 0.714 CB 1.121 12 residues pruned to eliminate duplicates Z: 11 7.386 1.635 0.640 0.382 0.800 0.500 CB 1.235 Z: 11 10.626 1.915 0.432 0.682 1.000 0.600 CB 1.036 14 residues pruned to eliminate duplicates Z: 11 3.413 1.614 0.133 0.277 0.600 0.400 N 1.266 10 residues pruned to eliminate duplicates Z: 6 2.561 1.625 0.376 0.252 0.600 0.400 CB 1.136 Z: 7 5.966 1.750 0.568 0.596 0.833 0.667 CB 0.972 6 residues pruned to eliminate duplicates Z: 13 5.103 1.691 0.177 0.470 0.917 0.750 CB 0.833 Z: 11 5.467 1.572 0.686 0.352 0.700 0.300 CB 1.095 11 residues pruned to eliminate duplicates Z: 11 5.248 1.849 0.155 0.493 0.800 0.600 CB 0.978 11 residues pruned to eliminate duplicates Z: 10 4.638 1.602 0.200 0.392 0.889 0.556 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 5.895 1.523 0.898 0.509 0.800 0.600 CB 1.129 Z: 6 8.545 1.835 0.721 0.569 0.800 0.800 CB 1.416 Z: 9 3.329 1.555 0.042 0.356 0.875 0.500 CB 0.970 Z: 7 10.165 1.701 0.564 0.848 1.000 0.833 N 1.157 Z: 10 9.922 1.981 0.425 0.458 0.889 0.444 CB 1.376 11 residues pruned to eliminate duplicates Z: 7 5.385 1.732 0.197 0.626 0.833 0.667 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 5.063 1.609 0.267 0.559 0.833 0.667 N 1.150 6 residues pruned to eliminate duplicates Z: 10 3.916 1.565 0.278 0.557 0.778 0.444 CB 0.794 Z: 9 6.595 1.543 0.381 0.696 0.875 0.500 CB 1.045 Z: 24 10.009 1.765 0.331 0.514 0.826 0.478 CB 1.061 19 residues pruned to eliminate duplicates Z: 6 3.278 1.563 0.065 0.695 1.000 0.800 O 0.736 Z: 11 5.974 1.650 0.695 0.432 0.700 0.400 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 3.236 1.356 0.387 0.507 0.857 0.571 CB 0.753 Z: 6 2.186 1.264 0.360 0.704 0.800 0.400 CB 0.591 Z: 9 4.546 1.705 0.480 0.418 0.875 0.625 CB 0.793 9 residues pruned to eliminate duplicates Z: 14 14.106 1.851 0.698 0.549 0.923 0.692 CB 1.285 16 residues pruned to eliminate duplicates Z: 16 7.499 1.793 0.242 0.259 0.867 0.267 CB 1.322 16 residues pruned to eliminate duplicates Z: 19 12.569 1.647 0.643 0.587 0.889 0.722 CB 1.133 7 residues pruned to eliminate duplicates Z: 13 13.290 1.730 0.649 0.657 0.917 0.833 CB 1.268 13 residues pruned to eliminate duplicates Z: 6 3.802 1.551 0.327 0.476 0.800 0.400 N 1.058 Z: 6 6.645 1.882 0.617 0.542 0.800 0.600 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 2.667 1.539 -0.071 0.526 0.800 0.600 CB 1.016 Z: 7 6.414 1.684 0.206 0.693 1.000 0.833 CB 1.081 Z: 6 3.582 1.710 -0.072 0.457 1.000 0.800 CB 1.055 Z: 7 8.125 1.531 0.552 0.714 1.000 0.833 CB 1.150 7 residues pruned to eliminate duplicates Z: 6 4.002 1.506 0.422 0.285 0.800 0.600 N 1.331 Z: 6 15.907 2.042 0.749 0.850 1.000 1.000 CB 1.475 9 residues pruned to eliminate duplicates Z: 6 2.491 1.566 0.635 0.387 0.800 0.600 CB 0.613 Z: 12 5.854 1.637 0.510 0.404 0.909 0.545 CB 0.868 12 residues pruned to eliminate duplicates Z: 10 2.659 1.864 0.036 0.274 0.778 0.444 CB 0.762 10 residues pruned to eliminate duplicates Z: 9 3.781 1.709 0.291 0.378 0.625 0.500 CB 1.104 Z: 9 4.427 1.750 0.037 0.489 1.000 0.750 CB 0.872 9 residues pruned to eliminate duplicates Z: 6 5.547 1.603 0.218 0.608 1.000 0.600 N 1.147 Z: 13 6.700 1.813 0.536 0.280 0.917 0.583 CB 0.971 13 residues pruned to eliminate duplicates Z: 8 3.556 1.501 0.605 0.560 0.857 0.714 CB 0.614 Z: 6 4.219 1.652 0.855 0.421 0.800 0.400 N 0.835 Z: 7 7.394 1.807 0.742 0.763 1.000 0.667 CB 0.759 6 residues pruned to eliminate duplicates Z: 6 4.462 1.452 0.542 0.575 0.800 0.600 N 1.037 Z: 13 7.836 1.700 0.545 0.478 0.833 0.583 CB 1.057 13 residues pruned to eliminate duplicates Z: 8 7.952 1.644 0.603 0.471 0.857 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 12.563 1.697 0.852 0.631 1.000 0.750 CB 1.249 8 residues pruned to eliminate duplicates Z: 7 5.548 1.796 0.179 0.598 1.000 0.500 CB 0.974 Z: 7 3.630 1.562 0.216 0.638 1.000 0.833 CB 0.686 Z: 7 4.417 1.617 0.824 0.316 0.667 0.500 CB 1.123 Z: 9 8.098 1.606 0.543 0.825 1.000 0.625 CB 0.872 Z: 10 2.321 1.273 0.531 0.164 0.667 0.333 CB 0.897 7 residues pruned to eliminate duplicates Z: 13 12.372 1.807 0.595 0.393 1.000 0.750 N 1.388 13 residues pruned to eliminate duplicates Z: 10 7.824 1.634 0.463 0.430 1.000 0.556 CB 1.172 8 residues pruned to eliminate duplicates Z: 6 4.041 1.354 0.803 0.462 0.800 0.600 N 0.961 Z: 7 3.968 1.453 0.504 0.317 0.833 0.500 N 1.090 6 1.832 1.655 -0.402 0.407 0.800 0.600 CB 1.141 ? Z: 9 2.564 1.472 0.397 0.251 0.625 0.375 N 0.939 Z: 7 2.360 1.518 0.583 0.298 0.500 0.333 O 1.005 Z: 8 5.474 1.437 0.750 0.674 0.714 0.571 CB 0.981 Z: 9 8.209 1.829 0.496 0.396 0.875 0.750 CB 1.353 9 residues pruned to eliminate duplicates Z: 12 4.650 1.585 0.480 0.351 0.727 0.455 CB 0.966 12 residues pruned to eliminate duplicates Z: 8 8.517 1.703 0.780 0.733 0.857 0.714 CB 1.004 8 residues pruned to eliminate duplicates Z: 7 6.701 1.745 0.764 0.740 0.833 0.667 CB 0.860 Z: 10 7.021 1.865 0.393 0.429 0.889 0.444 CB 1.091 10 residues pruned to eliminate duplicates Z: 8 5.398 1.720 0.356 0.412 0.714 0.714 CB 1.343 Z: 8 12.987 1.862 0.337 0.908 1.000 1.000 CB 1.400 8 residues pruned to eliminate duplicates Z: 7 2.182 1.334 0.145 0.255 0.833 0.667 CB 0.927 6 1.789 1.686 -0.270 0.265 0.800 0.600 CB 1.062 ? Z: 7 6.193 1.749 0.591 0.368 0.833 0.500 CB 1.256 Z: 8 3.780 1.644 -0.100 0.514 1.000 0.429 CB 0.953 Z: 7 5.828 1.683 0.287 0.455 1.000 0.500 CB 1.150 Z: 6 2.853 1.416 0.141 0.556 0.800 0.400 O 0.935 Z: 9 4.834 1.709 0.933 0.175 0.625 0.500 N 1.227 Z: 7 3.885 1.402 0.267 0.438 0.833 0.833 N 1.143 Z: 6 4.663 1.546 0.665 0.468 0.800 0.600 CB 1.046 Z: 7 2.044 1.296 0.531 0.236 0.667 0.500 CB 0.857 Z: 14 5.934 1.695 0.669 0.224 0.692 0.538 N 1.161 14 residues pruned to eliminate duplicates Z: 6 12.737 1.711 1.056 0.773 1.000 0.800 CB 1.272 Z: 6 3.279 1.575 -0.014 0.617 0.800 0.800 CB 1.057 Z: 6 3.586 1.386 0.356 0.611 0.800 0.200 CB 0.960 Z: 6 8.235 1.801 0.651 0.610 1.000 0.600 CB 1.116 Z: 9 4.727 1.617 0.343 0.273 0.750 0.250 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 5.880 1.587 0.320 0.462 0.875 0.500 N 1.178 6 1.993 1.431 -0.091 0.610 0.800 0.400 CB 0.772 ? Z: 7 7.971 1.478 0.591 0.867 1.000 0.667 CB 1.012 Z: 14 5.011 1.474 0.530 0.344 0.769 0.538 CB 0.950 9 residues pruned to eliminate duplicates Z: 6 4.119 1.739 0.313 0.580 0.800 0.800 CB 0.934 Z: 6 2.956 1.493 0.535 0.421 0.600 0.400 CB 1.044 Z: 8 3.633 1.522 0.309 0.451 0.857 0.286 CB 0.846 6 0.577 1.231 0.372 0.381 0.400 0.400 N 0.434 ? Z: 9 4.583 1.667 0.460 0.493 0.875 0.500 CB 0.767 Z: 9 5.228 1.470 0.634 0.351 0.875 0.625 CB 1.033 Z: 7 3.538 1.409 0.687 0.463 0.667 0.500 CB 0.946 Z: 8 4.513 1.681 0.383 0.421 0.857 0.571 CB 0.930 Z: 8 4.841 1.627 0.752 0.209 0.714 0.429 O 1.266 Z: 6 3.471 1.360 0.311 0.587 0.800 0.400 CB 1.001 Z: 7 3.089 1.472 0.283 0.504 0.833 0.667 CB 0.799 7 residues pruned to eliminate duplicates Z: 15 8.078 1.564 0.717 0.397 0.786 0.500 CB 1.140 6 residues pruned to eliminate duplicates Z: 7 13.694 2.078 0.671 0.695 0.833 0.833 CB 1.617 11 residues pruned to eliminate duplicates Z: 6 2.397 1.319 0.818 0.300 0.600 0.400 O 0.931 Z: 7 5.656 1.596 0.727 0.386 0.833 0.333 CB 1.134 Z: 7 6.048 1.748 0.103 0.582 1.000 0.667 CB 1.183 Z: 11 5.006 1.529 0.844 0.342 0.700 0.700 N 0.953 Z: 14 3.468 1.683 0.043 0.223 0.692 0.538 CB 1.094 14 residues pruned to eliminate duplicates Z: 7 6.587 1.599 0.647 0.412 0.833 0.500 CB 1.345 Z: 8 6.251 1.537 0.412 0.486 0.857 0.714 N 1.287 8 residues pruned to eliminate duplicates Z: 8 3.304 1.368 0.478 0.350 0.714 0.571 C 1.017 Z: 12 8.941 1.808 0.162 0.552 1.000 0.455 CB 1.220 16 residues pruned to eliminate duplicates Z: 9 3.509 1.371 1.136 0.718 0.875 0.500 CB 0.398 Z: 8 2.786 1.594 0.329 0.345 0.571 0.429 CB 1.029 Z: 13 12.291 1.620 0.695 0.787 0.833 0.750 CB 1.204 13 residues pruned to eliminate duplicates Z: 6 3.465 1.349 0.664 0.563 1.000 0.400 CB 0.649 Z: 8 5.994 1.465 0.920 0.461 0.857 0.571 CA 0.977 12 residues pruned to eliminate duplicates Z: 13 4.350 1.600 0.278 0.269 0.917 0.750 CB 0.871 13 residues pruned to eliminate duplicates 7 1.770 1.269 0.317 0.395 0.667 0.333 O 0.725 ? Z: 6 5.037 2.078 0.090 0.501 1.000 0.800 CB 0.994 Z: 9 7.300 1.438 0.700 0.546 0.875 0.375 O 1.153 6 1.373 1.372 -0.206 0.537 0.800 0.400 N 0.679 ? Z: 10 5.808 1.758 0.269 0.484 0.778 0.222 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 5.428 1.487 0.605 0.220 0.900 0.400 N 1.109 Z: 7 2.915 1.497 0.784 0.234 0.667 0.333 CB 0.911 Z: 15 5.475 1.437 0.569 0.364 0.857 0.571 CB 0.877 Z: 7 3.849 1.305 0.548 0.546 1.000 0.667 CB 0.744 Z: 8 5.122 1.694 0.649 0.439 0.571 0.429 N 1.292 Z: 14 6.388 1.497 0.193 0.492 0.846 0.462 N 1.182 18 residues pruned to eliminate duplicates Z: 13 13.628 1.911 0.304 0.634 1.000 0.583 CB 1.391 15 residues pruned to eliminate duplicates Z: 9 4.542 1.702 0.034 0.335 1.000 0.625 CB 1.092 10 residues pruned to eliminate duplicates Z: 6 9.273 1.934 0.400 0.676 1.000 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 9 2.533 1.235 0.634 0.280 0.625 0.375 O 0.910 Z: 10 3.392 1.427 0.540 0.436 0.667 0.444 CB 0.824 7 residues pruned to eliminate duplicates Z: 9 3.238 1.679 0.397 0.235 0.750 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 6 6.484 1.338 1.165 0.698 0.800 0.800 N 1.045 Z: 12 3.682 1.396 0.236 0.474 0.818 0.182 CB 0.807 Z: 6 2.408 1.292 0.525 0.492 0.800 0.600 N 0.689 Z: 6 5.481 1.439 0.434 0.780 1.000 0.800 O 0.927 Z: 18 11.861 1.613 0.479 0.645 0.941 0.824 CB 1.119 20 residues pruned to eliminate duplicates Z: 6 4.417 1.601 0.545 0.642 0.800 0.800 CB 0.874 Z: 15 6.568 1.620 0.303 0.370 0.857 0.571 CB 1.115 14 residues pruned to eliminate duplicates Z: 7 2.802 1.208 0.482 0.367 1.000 0.333 O 0.738 Z: 11 8.674 1.576 0.775 0.655 0.900 0.600 N 0.944 11 residues pruned to eliminate duplicates Z: 8 5.128 1.895 0.106 0.467 0.857 0.143 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 3.810 1.337 0.290 0.680 1.000 1.000 CB 0.764 Z: 11 2.651 1.465 0.179 0.301 0.600 0.200 N 1.010 8 residues pruned to eliminate duplicates Z: 8 4.911 1.387 0.426 0.547 0.857 0.714 CB 1.045 Z: 7 2.992 1.299 0.479 0.330 1.000 0.500 CB 0.766 Z: 6 2.186 1.317 0.570 0.298 0.600 0.400 N 0.987 Z: 11 3.958 1.424 0.337 0.244 0.800 0.300 CB 1.104 Z: 9 3.541 1.523 -0.073 0.398 0.875 0.750 O 1.127 9 residues pruned to eliminate duplicates Z: 10 4.403 1.449 0.357 0.212 0.889 0.444 CB 1.180 Z: 6 3.443 1.639 0.228 0.476 0.800 0.600 CB 0.979 Z: 6 4.894 1.536 0.748 0.567 0.800 0.600 CB 0.955 6 1.474 1.045 0.203 0.439 0.800 0.800 CA 0.697 ? Z: 6 4.770 1.482 0.494 0.781 1.000 0.800 CB 0.752 Z: 6 4.789 1.452 0.486 0.472 1.000 0.600 N 1.021 Z: 12 2.795 1.365 0.490 0.451 0.909 0.545 CB 0.479 12 residues pruned to eliminate duplicates 6 1.984 1.363 -0.059 0.518 0.800 0.400 O 0.849 ? Z: 8 15.682 1.671 0.882 0.849 1.000 0.857 O 1.397 Z: 6 2.019 1.538 0.625 0.415 1.000 0.600 CB 0.395 Z: 11 5.468 1.834 0.184 0.357 0.800 0.400 CA 1.162 11 residues pruned to eliminate duplicates Z: 6 2.121 1.195 0.636 0.420 0.800 0.400 CB 0.659 6 1.626 1.431 0.080 0.375 0.800 0.600 CB 0.672 ? Z: 11 8.974 1.548 0.571 0.558 1.000 0.400 CB 1.104 Z: 6 2.455 1.252 0.407 0.286 0.800 0.600 CB 0.991 Z: 8 7.752 1.716 0.434 0.680 1.000 0.571 CB 1.008 13 residues pruned to eliminate duplicates Z: 13 16.281 1.685 0.718 0.797 0.917 0.750 CB 1.366 13 residues pruned to eliminate duplicates 6 1.871 1.341 0.201 0.362 0.800 0.400 CB 0.753 ? Z: 6 2.129 1.023 0.253 0.462 1.000 0.400 O 0.772 7 1.774 1.458 0.071 0.242 0.667 0.333 CB 0.938 ? Z: 8 4.598 1.396 0.630 0.399 0.857 0.429 CB 0.992 Z: 10 5.579 1.637 0.289 0.247 0.889 0.333 CB 1.327 10 residues pruned to eliminate duplicates Z: 8 3.370 1.544 0.206 0.465 0.714 0.571 CB 0.992 6 1.138 1.404 -0.109 0.457 0.800 0.400 CB 0.531 ? Z: 9 5.924 1.569 0.407 0.556 1.000 0.750 CB 0.899 Z: 9 2.692 1.596 0.072 0.428 0.875 0.625 CB 0.685 8 residues pruned to eliminate duplicates Z: 9 3.622 1.206 0.418 0.419 0.875 0.375 N 0.931 Z: 9 7.145 1.610 0.410 0.622 1.000 0.625 N 0.992 9 residues pruned to eliminate duplicates 7 1.713 1.494 0.325 0.302 0.667 0.167 CB 0.661 ? 6 1.280 1.569 -0.167 0.282 0.600 0.400 N 0.933 ? Z: 11 7.946 1.590 0.581 0.492 1.000 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 8 2.156 1.362 0.368 0.230 0.714 0.143 CB 0.840 Z: 13 5.742 1.572 0.486 0.364 0.917 0.500 CB 0.896 8 residues pruned to eliminate duplicates Z: 6 3.102 1.286 0.637 0.337 0.800 0.400 O 0.984 Z: 6 2.511 1.386 0.455 0.218 0.800 0.400 CB 0.969 Z: 12 7.509 1.522 0.409 0.536 0.909 0.545 CB 1.121 15 residues pruned to eliminate duplicates Z: 6 4.485 1.517 0.827 0.412 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates 7 1.371 1.568 -0.208 0.108 0.833 0.333 CB 0.890 ? Z: 9 8.118 1.802 0.377 0.461 1.000 0.625 N 1.203 Z: 10 2.592 1.363 0.334 0.383 0.778 0.444 CB 0.692 Z: 8 2.182 1.487 0.032 0.200 0.857 0.429 CB 0.895 9 1.986 1.430 0.228 0.223 0.625 0.500 CB 0.885 ? Z: 6 4.598 1.536 0.332 0.754 0.800 0.600 N 1.002 6 residues pruned to eliminate duplicates Z: 11 2.640 1.280 0.467 0.267 0.800 0.500 CB 0.725 6 1.256 1.172 0.704 0.516 0.800 0.400 N 0.346 ? Z: 8 3.298 1.498 0.402 0.449 0.714 0.286 CB 0.877 Z: 7 2.787 1.553 -0.007 0.375 0.833 0.833 CB 1.011 Using tripeptides from previous cycle as seeds Z: 10 8.706 1.926 0.700 0.339 0.778 0.444 CB 1.358 5 residues pruned to eliminate duplicates 6 1.917 1.424 0.204 0.401 1.000 0.600 CB 0.555 ? Z: 8 4.921 1.495 0.466 0.467 0.714 0.286 O 1.228 8 residues pruned to eliminate duplicates Z: 7 3.756 1.786 0.284 0.349 0.667 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 10 6.543 1.892 0.266 0.475 1.000 0.333 CB 0.934 10 residues pruned to eliminate duplicates Z: 14 6.323 1.734 0.557 0.322 0.923 0.462 CB 0.856 14 residues pruned to eliminate duplicates Z: 10 8.760 1.821 0.279 0.505 1.000 0.667 N 1.247 10 residues pruned to eliminate duplicates Z: 9 8.236 1.849 0.447 0.564 0.875 0.500 CB 1.169 9 residues pruned to eliminate duplicates Z: 8 6.998 1.622 0.500 0.539 1.000 0.714 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 3.275 1.666 0.399 0.223 1.000 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 10 4.544 1.778 0.386 0.266 0.667 0.222 CB 1.204 8 residues pruned to eliminate duplicates Z: 6 3.913 1.444 0.152 0.433 1.000 0.800 O 1.128 Z: 6 5.134 1.470 1.358 0.459 1.000 0.200 CB 0.691 Z: 6 2.857 1.601 0.221 0.309 0.800 0.600 N 1.010 Z: 6 3.763 1.272 0.529 0.351 1.000 0.600 O 1.017 Z: 6 3.407 1.372 0.260 0.392 1.000 0.600 O 0.988 Z: 6 4.375 1.475 0.199 0.451 1.000 0.800 O 1.164 6 residues pruned to eliminate duplicates Z: 6 3.787 1.575 0.364 0.513 0.800 0.600 N 0.972 6 1.152 1.061 1.015 0.435 1.000 0.600 CA 0.258 ? Z: 7 3.212 1.289 0.490 0.402 0.833 0.333 CB 0.908 Z: 7 3.952 1.352 0.375 0.621 0.833 0.833 CB 0.929 5 residues pruned to eliminate duplicates Z: 7 5.417 1.419 0.698 0.399 0.833 0.667 O 1.225 8 residues pruned to eliminate duplicates Z: 6 2.052 1.304 0.144 0.342 0.800 0.800 N 0.913 Z: 6 3.368 1.726 0.226 0.597 1.000 0.800 CB 0.649 6 1.059 1.373 0.305 0.440 0.800 0.400 CB 0.352 ? Z: 7 8.900 1.554 0.819 0.805 1.000 0.667 CA 0.985 Z: 9 5.593 1.265 0.715 0.581 0.875 0.875 CA 0.963 9 residues pruned to eliminate duplicates Z: 7 6.885 1.463 0.867 0.620 0.833 0.667 CB 1.103 7 residues pruned to eliminate duplicates Z: 20 12.175 1.613 0.646 0.563 0.895 0.632 N 1.106 20 residues pruned to eliminate duplicates Z: 11 4.411 1.647 0.299 0.440 0.700 0.500 CB 0.991 11 residues pruned to eliminate duplicates Z: 9 6.957 1.788 0.414 0.514 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 12 6.487 1.629 0.562 0.468 0.818 0.545 CB 0.971 15 residues pruned to eliminate duplicates Z: 7 2.916 1.211 0.236 0.397 1.000 0.500 N 0.887 7 residues pruned to eliminate duplicates Z: 9 6.407 1.686 0.381 0.452 0.750 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 10 7.673 1.651 0.503 0.540 0.778 0.667 CB 1.273 9 residues pruned to eliminate duplicates Z: 8 3.733 1.206 1.125 0.350 0.714 0.143 CA 0.906 Z: 6 3.935 1.895 0.358 0.271 0.800 0.200 CB 1.109 4 residues pruned to eliminate duplicates Z: 7 3.637 1.552 0.531 0.477 0.833 0.333 CB 0.767 7 residues pruned to eliminate duplicates Z: 11 4.278 1.683 0.266 0.271 0.800 0.300 CB 1.030 11 residues pruned to eliminate duplicates Z: 8 3.850 1.546 0.655 0.418 0.857 0.429 CB 0.722 6 1.916 1.331 0.204 0.491 0.600 0.200 C 0.899 ? Z: 6 3.391 1.646 0.182 0.384 0.800 0.800 CB 1.101 Z: 6 2.918 1.532 0.662 0.252 0.800 0.400 O 0.852 6 residues pruned to eliminate duplicates 6 1.760 1.014 0.759 0.346 1.000 0.400 N 0.521 ? Z: 6 4.834 1.824 0.487 0.297 0.800 0.800 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 5.155 1.547 0.516 0.455 0.800 0.800 O 1.287 6 residues pruned to eliminate duplicates Z: 8 4.357 1.150 1.111 0.715 1.000 0.571 CB 0.559 6 residues pruned to eliminate duplicates Z: 6 2.557 1.257 0.483 0.250 0.800 0.200 CA 1.023 Z: 13 10.173 1.541 0.589 0.640 1.000 0.750 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 8.118 1.650 0.496 0.812 0.875 0.625 N 1.013 9 residues pruned to eliminate duplicates Z: 15 8.145 1.691 0.460 0.510 0.929 0.500 CB 0.940 16 residues pruned to eliminate duplicates Z: 12 16.664 1.884 0.611 0.868 1.000 0.727 CB 1.211 12 residues pruned to eliminate duplicates Z: 10 11.955 1.953 0.406 0.796 1.000 0.889 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 12.030 1.893 0.686 0.884 1.000 0.714 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 7.266 1.814 0.565 0.711 0.833 0.833 CB 1.035 7 residues pruned to eliminate duplicates Z: 12 12.658 1.727 0.677 0.712 0.909 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 10 10.379 1.954 0.607 0.835 0.778 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 13 11.884 1.741 0.683 0.716 0.833 0.417 CB 1.156 13 residues pruned to eliminate duplicates Z: 13 16.342 1.780 0.905 0.727 0.917 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 12 15.616 1.803 0.865 0.807 0.818 0.636 N 1.310 12 residues pruned to eliminate duplicates Z: 11 20.153 1.851 0.945 0.841 1.000 0.900 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 4.158 1.743 0.152 0.372 0.800 0.400 CA 1.327 6 residues pruned to eliminate duplicates Z: 7 9.105 1.948 0.529 0.309 1.000 0.500 N 1.543 Z: 6 5.327 1.726 0.649 0.433 0.800 0.600 N 1.121 Z: 7 5.236 1.249 0.660 0.779 0.833 0.500 CA 0.967 7 residues pruned to eliminate duplicates Z: 10 4.042 1.603 -0.031 0.438 0.889 0.556 CB 1.041 7 residues pruned to eliminate duplicates Z: 7 3.122 1.322 0.393 0.342 0.833 0.167 O 0.986 7 residues pruned to eliminate duplicates Z: 21 11.990 1.843 0.450 0.555 0.900 0.550 CB 1.057 22 residues pruned to eliminate duplicates Z: 6 6.506 1.721 0.553 0.321 1.000 0.600 CA 1.326 6 residues pruned to eliminate duplicates Z: 14 12.199 1.962 0.520 0.542 0.846 0.308 CB 1.286 14 residues pruned to eliminate duplicates Z: 8 14.124 2.028 0.565 0.642 1.000 0.571 CB 1.472 8 residues pruned to eliminate duplicates Z: 12 11.750 1.915 0.631 0.524 0.818 0.636 CB 1.353 12 residues pruned to eliminate duplicates Z: 13 12.593 1.864 0.464 0.622 1.000 0.750 CB 1.187 13 residues pruned to eliminate duplicates Z: 15 9.701 1.852 0.257 0.468 0.857 0.571 CB 1.342 15 residues pruned to eliminate duplicates Z: 14 10.578 1.832 0.411 0.543 0.923 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 19 10.309 1.756 0.437 0.437 0.833 0.500 CB 1.234 14 residues pruned to eliminate duplicates Z: 9 11.281 1.654 0.617 0.854 1.000 1.000 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 10.139 1.694 0.329 0.897 1.000 1.000 CB 1.140 9 residues pruned to eliminate duplicates Z: 8 9.048 1.731 0.426 0.757 0.857 0.857 N 1.286 8 residues pruned to eliminate duplicates Z: 9 6.385 1.706 0.340 0.644 0.750 0.375 CB 1.151 9 residues pruned to eliminate duplicates Z: 9 10.741 1.710 0.675 0.641 0.875 0.875 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 8.061 1.613 0.351 0.840 1.000 0.889 CB 0.920 10 residues pruned to eliminate duplicates Z: 6 5.800 1.446 0.718 0.333 1.000 0.600 CA 1.254 Z: 6 4.155 1.217 0.871 0.600 0.800 0.400 CB 0.927 13 residues pruned to eliminate duplicates Z: 10 4.238 1.393 0.063 0.661 0.889 0.667 N 0.924 10 residues pruned to eliminate duplicates Z: 7 8.905 1.916 0.557 0.427 1.000 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 9 6.723 1.857 0.394 0.472 0.875 0.375 CB 1.079 9 residues pruned to eliminate duplicates Z: 11 8.325 1.783 0.409 0.404 0.900 0.500 CB 1.288 11 residues pruned to eliminate duplicates Z: 9 6.307 1.868 0.077 0.525 1.000 0.625 CB 1.080 9 residues pruned to eliminate duplicates Z: 12 8.998 1.776 0.328 0.452 1.000 0.545 CB 1.208 12 residues pruned to eliminate duplicates Z: 11 6.645 1.841 0.061 0.483 0.900 0.500 CB 1.217 11 residues pruned to eliminate duplicates Z: 16 7.137 1.630 0.333 0.327 0.867 0.600 CB 1.183 9 residues pruned to eliminate duplicates Z: 7 3.497 1.444 -0.048 0.648 1.000 1.000 CB 0.904 4 residues pruned to eliminate duplicates Z: 6 2.265 1.426 0.268 0.291 0.800 0.400 CB 0.885 Z: 6 6.406 1.607 0.754 0.464 1.000 0.800 N 1.055 Z: 6 3.677 1.584 0.268 0.343 0.800 0.200 CB 1.214 Z: 6 4.889 1.551 0.175 0.414 1.000 0.600 N 1.312 5 residues pruned to eliminate duplicates Z: 7 3.218 1.784 0.095 0.285 0.667 0.333 CB 1.285 Z: 6 4.074 1.428 0.811 0.278 0.800 0.400 N 1.133 Z: 6 4.808 1.553 0.134 0.767 1.000 1.000 N 0.963 Z: 6 4.522 1.339 0.621 0.515 1.000 0.600 CB 0.918 Z: 6 3.047 1.711 0.514 0.293 0.600 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 9 7.694 1.985 0.696 0.457 0.625 0.375 CB 1.350 9 residues pruned to eliminate duplicates Z: 7 7.434 1.948 0.826 0.580 0.667 0.667 N 1.185 7 residues pruned to eliminate duplicates Z: 11 8.884 1.845 0.853 0.507 0.700 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 8 8.633 1.924 0.815 0.491 0.714 0.571 CB 1.320 Z: 7 7.996 1.645 0.553 0.487 1.000 0.500 CB 1.294 13 residues pruned to eliminate duplicates Z: 6 4.027 1.633 0.266 0.414 1.000 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 9 5.476 1.854 0.104 0.350 1.000 0.375 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 6.637 1.691 0.733 0.423 0.800 0.200 N 1.372 6 residues pruned to eliminate duplicates Z: 7 4.344 1.946 0.363 0.266 0.833 0.333 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 4.402 1.296 0.439 0.582 0.857 0.714 N 0.962 7 residues pruned to eliminate duplicates Z: 8 5.524 1.506 0.618 0.504 0.857 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 6 5.796 1.648 0.554 0.351 1.000 0.800 CB 1.189 Z: 6 5.056 1.673 0.479 0.410 1.000 0.400 CB 1.004 5 residues pruned to eliminate duplicates Z: 7 4.991 1.513 0.561 0.398 0.833 0.667 CB 1.152 Z: 6 4.493 1.377 0.915 0.614 1.000 0.800 CB 0.684 Z: 6 6.807 1.624 0.509 0.413 1.000 0.800 CB 1.360 12 residues pruned to eliminate duplicates Z: 10 7.398 1.785 0.291 0.348 1.000 0.556 CB 1.262 10 residues pruned to eliminate duplicates Z: 13 11.335 1.910 0.422 0.589 1.000 0.500 CB 1.106 13 residues pruned to eliminate duplicates Z: 19 10.049 1.684 0.423 0.440 0.889 0.333 CB 1.183 19 residues pruned to eliminate duplicates Z: 14 11.595 1.891 0.335 0.496 0.923 0.692 CB 1.386 14 residues pruned to eliminate duplicates Z: 14 13.086 1.900 0.483 0.543 0.923 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 15 10.075 1.828 0.550 0.544 0.857 0.643 CB 1.063 15 residues pruned to eliminate duplicates Z: 15 8.602 1.771 0.271 0.460 0.857 0.571 CB 1.242 14 residues pruned to eliminate duplicates Z: 10 3.843 1.317 0.469 0.469 1.000 0.556 CB 0.683 10 residues pruned to eliminate duplicates Z: 15 6.293 1.686 0.304 0.282 0.857 0.571 CB 1.140 12 residues pruned to eliminate duplicates Z: 7 6.250 1.642 0.590 0.487 0.833 0.833 N 1.189 9 residues pruned to eliminate duplicates Z: 6 4.951 1.640 0.433 0.732 0.800 0.400 CB 0.956 Z: 6 4.911 1.648 0.142 0.792 0.800 0.600 N 1.128 6 residues pruned to eliminate duplicates Z: 8 7.504 1.617 0.408 0.534 1.000 1.000 CA 1.204 8 residues pruned to eliminate duplicates Z: 11 8.461 2.026 0.387 0.299 0.800 0.300 CB 1.489 11 residues pruned to eliminate duplicates Z: 14 7.559 1.723 0.526 0.261 0.923 0.769 CB 1.135 14 residues pruned to eliminate duplicates Z: 14 12.005 1.919 0.482 0.302 1.000 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 14 12.699 1.925 0.681 0.306 1.000 0.615 CB 1.350 14 residues pruned to eliminate duplicates Z: 6 5.115 1.335 0.767 0.379 1.000 0.600 O 1.103 6 residues pruned to eliminate duplicates Z: 16 10.342 1.888 0.654 0.259 0.867 0.467 CB 1.300 16 residues pruned to eliminate duplicates Z: 16 10.153 1.895 0.358 0.302 0.933 0.400 CB 1.360 16 residues pruned to eliminate duplicates Z: 16 11.421 2.004 0.534 0.322 1.000 0.667 CB 1.167 18 residues pruned to eliminate duplicates Z: 6 2.924 1.537 0.708 0.278 0.600 0.200 O 1.066 6 residues pruned to eliminate duplicates Z: 7 3.722 1.848 0.335 0.225 0.833 0.500 CB 1.019 8 residues pruned to eliminate duplicates Z: 6 2.320 1.540 0.131 0.347 0.800 0.600 CB 0.879 4 residues pruned to eliminate duplicates 6 1.954 1.350 0.086 0.238 0.800 0.400 O 1.010 ? Z: 6 4.491 1.489 0.797 0.332 1.000 0.800 CB 0.903 Z: 6 2.327 1.332 0.217 0.408 0.800 0.200 CB 0.884 Z: 9 7.743 1.523 0.282 0.875 1.000 1.000 CB 1.019 8 residues pruned to eliminate duplicates Z: 7 8.237 1.691 0.840 0.815 0.833 0.833 CB 0.986 8 residues pruned to eliminate duplicates Z: 9 12.179 1.599 0.855 0.920 1.000 0.875 N 1.023 8 residues pruned to eliminate duplicates Z: 10 11.904 1.519 0.820 0.875 1.000 0.556 CB 1.044 9 residues pruned to eliminate duplicates Z: 7 12.123 1.755 0.777 0.891 1.000 0.833 N 1.141 7 residues pruned to eliminate duplicates Z: 10 4.219 1.486 0.552 0.568 0.778 0.111 N 0.734 10 residues pruned to eliminate duplicates Z: 6 2.012 1.468 0.448 0.189 0.800 0.400 N 0.768 Z: 7 5.733 1.470 0.515 0.419 1.000 0.500 C 1.144 Z: 6 4.537 1.497 0.926 0.405 1.000 0.800 O 0.777 Z: 6 4.804 1.341 0.883 0.481 1.000 1.000 N 0.867 4 residues pruned to eliminate duplicates Z: 8 2.700 1.104 0.644 0.227 0.857 0.429 CB 0.902 Z: 6 2.652 1.343 0.706 0.611 1.000 0.400 CB 0.466 6 residues pruned to eliminate duplicates Z: 7 5.496 1.699 0.352 0.701 1.000 0.500 CB 0.814 7 residues pruned to eliminate duplicates Z: 9 10.059 1.644 0.661 0.775 1.000 0.875 CB 1.022 9 residues pruned to eliminate duplicates Z: 12 6.417 1.454 0.204 0.715 1.000 0.455 CB 0.909 10 residues pruned to eliminate duplicates Z: 10 6.198 1.535 0.056 0.836 0.889 0.667 CB 1.074 10 residues pruned to eliminate duplicates 7 1.482 1.591 0.395 0.545 0.667 0.500 CB 0.391 ? Z: 12 6.486 1.519 0.850 0.343 0.818 0.455 CB 1.009 Z: 10 4.462 1.511 0.119 0.560 0.778 0.556 CB 1.067 9 residues pruned to eliminate duplicates Z: 8 9.304 1.841 0.259 0.716 1.000 0.714 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 10.136 1.627 0.531 0.746 1.000 0.571 CB 1.235 8 residues pruned to eliminate duplicates Z: 15 9.497 1.608 0.541 0.638 1.000 0.714 CB 0.901 14 residues pruned to eliminate duplicates Z: 9 7.664 1.593 0.495 0.634 0.875 0.625 CB 1.147 7 residues pruned to eliminate duplicates Z: 8 9.694 1.734 0.150 0.807 1.000 0.714 CB 1.407 8 residues pruned to eliminate duplicates Z: 19 13.218 1.789 0.642 0.479 0.944 0.500 CB 1.148 30 residues pruned to eliminate duplicates Z: 11 8.617 1.631 0.329 0.654 0.900 0.600 CB 1.211 11 residues pruned to eliminate duplicates Z: 17 13.240 1.852 0.740 0.470 0.938 0.688 CB 1.130 17 residues pruned to eliminate duplicates Z: 11 5.470 1.738 0.612 0.203 0.700 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 7 7.878 1.981 0.398 0.321 1.000 0.833 CB 1.414 7 residues pruned to eliminate duplicates Z: 17 6.256 1.804 0.247 0.195 0.875 0.625 CB 1.143 17 residues pruned to eliminate duplicates Z: 8 5.270 1.961 0.328 0.256 0.857 0.429 CB 1.180 8 residues pruned to eliminate duplicates Z: 14 5.635 1.741 0.371 0.232 0.769 0.615 CB 1.162 14 residues pruned to eliminate duplicates Z: 12 9.595 1.866 0.377 0.343 1.000 0.818 CB 1.335 12 residues pruned to eliminate duplicates Z: 14 8.703 1.762 0.448 0.315 1.000 0.769 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 4.453 1.736 0.449 0.179 0.857 0.286 CB 1.149 8 residues pruned to eliminate duplicates Z: 18 7.883 1.856 0.414 0.261 0.882 0.529 CB 1.085 18 residues pruned to eliminate duplicates Z: 14 7.427 1.910 0.555 0.202 0.846 0.462 CB 1.167 14 residues pruned to eliminate duplicates Z: 8 4.711 1.716 0.527 0.214 0.857 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 9 4.025 1.782 0.535 0.269 0.875 0.375 CB 0.773 9 residues pruned to eliminate duplicates Z: 6 6.197 1.846 0.760 0.284 0.800 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 9 6.172 1.750 0.555 0.344 1.000 0.625 CB 0.951 10 residues pruned to eliminate duplicates 564 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 8 E: 11 F: 7 G: 7 H: 7 I: 7 J: 6 K: 7 L: 10 M: 6 N: 6 O: 8 P: 8 Q: 9 R: 14 S: 7 T: 6 U: 13 V: 6 W: 6 X: 8 Y: 7 Z: 18 Z: 16 Z: 15 Z: 7 Z: 8 Z: 6 Z: 16 Z: 22 Z: 8 Z: 20 Z: 12 Z: 6 Z: 12 Z: 6 Z: 14 Z: 11 Z: 6 Z: 21 Z: 11 Z: 10 Z: 11 Z: 29 Z: 25 Z: 14 Z: 15 Z: 16 Z: 6 Z: 10 CC for partial structure against native data = 12.84 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.451, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.668 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.680 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.688 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.694 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.698 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.702 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.704 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.707 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6178 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.833 1.979 0.433 0.516 1.000 0.636 CB 1.134 B: 11 9.071 1.806 0.447 0.477 0.900 0.800 N 1.249 C: 7 8.512 1.805 0.573 0.717 0.833 0.667 CB 1.207 D: 14 11.466 1.898 0.662 0.547 0.846 0.538 CB 1.138 14 residues pruned to eliminate duplicates E: 12 5.875 1.742 0.549 0.364 0.636 0.364 CB 1.193 F: 15 8.968 1.924 0.460 0.322 0.786 0.500 CB 1.322 G: 11 9.522 1.749 0.517 0.573 0.800 0.500 CB 1.322 11 residues pruned to eliminate duplicates H: 6 4.606 2.180 0.285 0.333 0.600 0.400 CB 1.471 I: 11 5.385 1.688 0.398 0.192 0.800 0.500 N 1.304 J: 9 8.321 1.918 0.506 0.641 0.875 0.750 CB 1.020 K: 15 6.730 1.839 0.234 0.460 0.786 0.429 CB 1.051 L: 6 3.635 1.691 0.885 0.292 0.600 0.600 N 1.073 M: 6 8.888 2.024 0.333 0.688 1.000 0.800 CB 1.241 N: 9 6.612 1.812 0.641 0.475 0.875 0.625 CB 0.921 O: 9 7.104 1.838 0.533 0.336 1.000 0.500 CB 1.067 9 residues pruned to eliminate duplicates P: 7 10.924 1.878 0.699 0.584 0.833 0.333 CA 1.547 7 residues pruned to eliminate duplicates Q: 13 7.524 1.943 0.227 0.518 0.750 0.500 CB 1.193 15 residues pruned to eliminate duplicates R: 8 5.159 2.045 0.132 0.364 0.714 0.429 CB 1.364 S: 7 9.073 1.887 0.290 0.598 0.833 0.667 O 1.663 6 residues pruned to eliminate duplicates T: 7 4.610 1.611 0.309 0.473 1.000 0.333 CB 0.917 U: 10 7.612 1.830 0.519 0.513 0.778 0.556 CB 1.159 11 residues pruned to eliminate duplicates V: 8 3.736 1.579 0.312 0.337 0.714 0.429 CB 1.140 W: 9 6.695 1.890 0.279 0.563 0.875 0.625 CB 1.054 8 residues pruned to eliminate duplicates X: 6 2.392 1.741 0.110 0.396 0.600 0.400 CB 1.031 6 residues pruned to eliminate duplicates Y: 6 4.595 1.948 -0.395 0.734 1.000 0.600 CB 1.414 Z: 7 5.779 1.621 0.561 0.507 1.000 0.833 CB 0.926 Z: 10 19.582 1.900 0.609 0.875 1.000 0.556 O 1.553 Z: 6 6.376 1.676 0.037 0.757 1.000 0.600 C 1.305 Z: 6 7.069 1.800 0.160 0.542 1.000 0.400 CB 1.453 6 residues pruned to eliminate duplicates Z: 8 5.621 1.921 -0.047 0.352 1.000 0.571 CB 1.362 Z: 13 5.859 1.757 0.263 0.434 0.833 0.583 CB 0.979 Z: 7 7.230 1.918 0.149 0.868 1.000 0.833 CB 0.979 Z: 15 10.991 1.852 0.660 0.456 0.857 0.429 CB 1.166 7 residues pruned to eliminate duplicates Z: 9 4.790 1.791 0.624 0.447 0.750 0.500 CB 0.820 7 residues pruned to eliminate duplicates Z: 6 4.799 1.483 0.679 0.431 0.800 0.600 N 1.158 Z: 10 2.916 1.683 0.066 0.262 0.667 0.333 CB 1.067 Z: 7 4.276 1.747 0.512 0.378 0.833 0.500 CB 0.904 Z: 9 7.307 1.799 0.425 0.481 0.750 0.500 CB 1.369 Z: 7 7.403 1.814 0.266 0.637 0.833 0.833 CB 1.390 Z: 17 9.281 1.671 0.625 0.504 0.875 0.562 CB 0.973 Z: 8 5.967 1.662 0.382 0.529 0.714 0.571 N 1.336 Z: 8 11.700 1.870 0.471 0.761 1.000 0.714 CB 1.275 Z: 6 2.491 1.591 0.244 0.360 0.600 0.400 N 1.091 Z: 10 8.478 1.995 0.318 0.533 0.889 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 8 7.381 1.771 0.529 0.341 0.857 0.571 O 1.429 Z: 10 6.855 1.779 0.240 0.793 0.889 0.778 CB 0.901 9 residues pruned to eliminate duplicates Z: 7 9.340 1.841 0.377 0.858 1.000 1.000 CB 1.108 7 residues pruned to eliminate duplicates Z: 20 10.126 1.849 0.332 0.304 0.895 0.632 CB 1.312 8 residues pruned to eliminate duplicates Z: 12 5.589 1.493 0.651 0.379 0.727 0.455 N 1.070 12 residues pruned to eliminate duplicates Z: 10 5.265 1.780 0.520 0.450 0.889 0.444 CB 0.768 Z: 12 3.881 1.533 0.455 0.350 0.727 0.636 CB 0.849 9 residues pruned to eliminate duplicates Z: 6 4.997 2.017 0.145 0.427 0.800 0.600 CB 1.306 7 residues pruned to eliminate duplicates Z: 6 4.727 1.780 0.214 0.601 0.800 0.800 CB 1.111 Z: 9 11.243 1.834 0.785 0.738 1.000 0.750 CB 0.981 7 residues pruned to eliminate duplicates Z: 15 8.412 1.837 0.476 0.381 0.786 0.500 CB 1.198 Z: 7 5.693 1.784 0.408 0.493 0.833 0.333 CB 1.118 8 residues pruned to eliminate duplicates Z: 9 8.398 1.721 0.652 0.722 1.000 0.625 CB 0.854 Z: 7 3.088 1.724 0.086 0.355 0.833 0.333 CB 0.945 7 residues pruned to eliminate duplicates Z: 12 7.995 1.851 0.712 0.398 0.636 0.455 N 1.331 5 residues pruned to eliminate duplicates Z: 6 7.702 1.653 0.338 0.741 1.000 1.000 CA 1.256 Z: 6 3.571 1.700 0.235 0.436 0.600 0.400 CB 1.355 Z: 6 2.444 1.661 0.166 0.293 0.600 0.600 O 1.185 Z: 6 6.001 1.829 0.365 0.460 0.800 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 7 5.629 1.613 1.072 0.290 0.667 0.500 N 1.306 Z: 12 17.708 1.729 0.797 0.868 1.000 0.545 CB 1.256 12 residues pruned to eliminate duplicates Z: 6 3.695 1.568 0.426 0.844 0.600 0.600 CB 0.916 Z: 7 4.788 1.698 0.118 0.731 0.833 0.833 CB 1.004 Z: 6 5.380 1.775 0.008 0.609 0.800 0.800 N 1.515 6 residues pruned to eliminate duplicates Z: 13 4.514 1.576 0.362 0.366 0.917 0.500 CB 0.764 Z: 10 7.043 1.839 0.145 0.485 0.889 0.556 CB 1.274 Z: 11 7.224 1.991 0.200 0.467 0.700 0.500 CB 1.413 11 residues pruned to eliminate duplicates Z: 7 2.816 1.732 0.265 0.346 0.833 0.500 CB 0.744 Z: 6 6.295 1.624 0.822 0.818 0.800 0.800 N 0.903 Z: 7 6.441 1.747 0.632 0.700 0.833 0.667 CB 0.923 8 residues pruned to eliminate duplicates Z: 11 2.436 1.587 0.283 0.282 0.800 0.400 CB 0.605 Z: 9 3.409 1.485 0.170 0.314 1.000 0.625 CB 0.853 Z: 6 8.881 1.542 0.645 0.849 1.000 1.000 N 1.161 8 residues pruned to eliminate duplicates Z: 6 5.202 1.746 0.516 0.445 0.800 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 8 6.107 1.764 0.512 0.432 0.714 0.571 N 1.299 7 1.812 1.598 0.170 0.083 0.667 0.500 CB 1.018 ? Z: 7 7.645 2.125 0.334 0.646 1.000 1.000 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 7.411 1.648 0.312 0.640 1.000 0.571 CB 1.136 6 residues pruned to eliminate duplicates Z: 7 9.791 1.723 0.589 0.605 1.000 0.833 CB 1.322 6 1.544 1.592 0.301 0.685 0.800 0.800 CB 0.352 ? Z: 11 5.452 1.723 0.387 0.464 0.800 0.600 CB 0.935 Z: 7 5.035 1.847 0.228 0.420 0.833 0.500 CB 1.182 Z: 7 7.585 1.649 0.688 0.394 0.833 0.500 C 1.492 Z: 8 4.148 1.739 0.537 0.332 0.571 0.286 CB 1.234 Z: 7 4.270 1.849 0.024 0.408 0.833 0.667 CB 1.216 Z: 7 5.337 1.611 0.503 0.422 0.833 0.500 CB 1.171 9 1.986 1.441 0.473 0.256 0.500 0.375 CB 0.875 ? Z: 6 10.038 2.134 0.477 0.750 1.000 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 7 6.716 1.650 0.452 0.671 0.833 0.667 N 1.173 7 residues pruned to eliminate duplicates Z: 8 9.816 2.118 0.171 0.625 1.000 0.857 CB 1.330 9 residues pruned to eliminate duplicates Z: 14 5.297 1.741 0.157 0.306 0.846 0.308 CB 1.070 13 residues pruned to eliminate duplicates Z: 8 6.612 1.773 0.349 0.425 0.857 0.714 N 1.317 Z: 7 3.167 1.388 0.952 0.527 0.500 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 10 15.239 1.866 0.612 0.789 1.000 0.556 CB 1.310 8 residues pruned to eliminate duplicates Z: 6 3.225 2.033 0.182 0.292 0.600 0.400 O 1.263 6 residues pruned to eliminate duplicates Z: 6 7.058 1.780 -0.061 0.783 1.000 0.800 C 1.472 6 residues pruned to eliminate duplicates Z: 6 2.090 1.434 0.545 0.333 0.600 0.400 CB 0.844 Z: 12 4.636 1.663 0.155 0.475 0.909 0.727 CB 0.821 Z: 12 8.971 1.712 0.405 0.504 0.909 0.364 N 1.232 9 residues pruned to eliminate duplicates Z: 6 3.629 1.623 0.632 0.297 0.600 0.400 CB 1.281 Z: 8 13.886 1.667 0.909 0.644 1.000 0.857 N 1.441 6 1.988 1.126 0.363 0.332 0.800 0.400 N 0.871 ? Z: 11 4.355 1.481 0.595 0.391 0.700 0.500 CB 0.935 Z: 10 5.060 1.453 0.706 0.370 0.667 0.444 CB 1.173 10 residues pruned to eliminate duplicates Z: 6 7.709 1.936 0.372 0.597 0.800 0.800 CB 1.480 6 residues pruned to eliminate duplicates Z: 15 13.933 1.870 0.622 0.567 0.929 0.643 CB 1.239 11 residues pruned to eliminate duplicates Z: 6 2.536 1.581 0.468 0.289 0.600 0.400 CB 1.032 Z: 7 3.309 1.428 0.634 0.444 0.667 0.667 N 0.920 Z: 17 9.497 1.736 0.330 0.643 1.000 0.750 CB 0.899 16 residues pruned to eliminate duplicates Z: 13 7.427 1.617 0.877 0.548 0.750 0.583 CB 0.898 13 residues pruned to eliminate duplicates Z: 8 3.890 1.602 0.047 0.550 0.857 0.429 N 0.974 Z: 8 4.893 1.676 0.559 0.483 0.857 0.714 CB 0.840 Z: 7 6.121 1.651 0.114 0.459 1.000 0.333 CB 1.417 8 residues pruned to eliminate duplicates Z: 18 5.569 1.661 0.355 0.373 0.647 0.353 CB 1.062 14 residues pruned to eliminate duplicates Z: 12 6.013 1.453 0.605 0.288 0.909 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 9 3.980 1.292 0.552 0.370 0.875 0.500 O 0.922 Z: 9 9.043 1.652 0.940 0.476 1.000 0.625 CB 1.022 Z: 9 8.621 2.051 0.235 0.565 0.875 0.750 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 6.890 1.967 0.089 0.509 0.857 0.714 CB 1.406 7 residues pruned to eliminate duplicates Z: 9 5.795 1.640 0.568 0.422 0.750 0.375 CB 1.152 Z: 6 4.282 1.440 0.312 0.389 1.000 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 7 7.010 1.292 0.666 0.775 1.000 0.667 N 1.042 6 residues pruned to eliminate duplicates Z: 6 2.197 1.650 0.098 0.356 0.800 0.600 CB 0.791 6 residues pruned to eliminate duplicates Z: 6 7.875 1.595 0.944 0.510 1.000 0.600 O 1.125 6 residues pruned to eliminate duplicates Z: 9 11.115 1.799 0.572 0.883 1.000 0.750 O 1.004 9 residues pruned to eliminate duplicates Z: 13 7.111 1.917 0.288 0.273 0.833 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 6 7.932 1.876 0.334 0.505 1.000 0.800 CB 1.410 5 residues pruned to eliminate duplicates Z: 6 3.068 1.637 0.066 0.375 0.800 0.400 O 1.124 Z: 10 3.522 1.685 0.578 0.163 0.556 0.556 CB 1.199 Z: 8 5.186 1.566 -0.094 0.879 1.000 0.857 CB 1.002 Z: 6 4.653 1.202 0.551 0.794 1.000 0.800 N 0.863 Z: 11 10.258 1.904 0.522 0.639 1.000 0.700 CB 0.982 11 residues pruned to eliminate duplicates Z: 8 3.248 1.486 0.125 0.555 0.714 0.571 O 0.974 Z: 10 3.919 1.633 0.222 0.446 0.889 0.667 CB 0.779 Z: 7 3.573 1.836 0.203 0.267 0.667 0.500 CB 1.292 Z: 8 2.493 1.340 0.164 0.281 0.714 0.571 N 1.082 Z: 6 3.565 1.666 0.296 0.275 0.800 0.600 O 1.190 Z: 8 5.115 1.723 0.054 0.482 0.857 0.571 CB 1.265 7 residues pruned to eliminate duplicates Z: 6 2.346 1.335 0.395 0.296 0.800 0.600 CB 0.884 Z: 13 3.057 1.332 0.289 0.246 0.833 0.333 CB 0.827 6 1.251 1.365 -0.197 0.300 0.800 0.400 CB 0.798 ? Z: 9 4.738 1.669 0.450 0.405 0.625 0.250 CB 1.224 Z: 7 2.286 1.565 -0.081 0.248 0.667 0.500 CB 1.302 Z: 7 4.254 1.449 0.161 0.418 1.000 0.667 CB 1.125 8 residues pruned to eliminate duplicates Z: 7 4.251 1.802 0.289 0.562 0.833 0.500 CB 0.845 5 residues pruned to eliminate duplicates Z: 7 3.852 1.648 0.141 0.623 0.833 0.500 CB 0.894 7 residues pruned to eliminate duplicates Z: 8 5.379 1.506 0.618 0.323 1.000 0.571 N 1.014 Z: 10 5.357 1.544 0.610 0.543 0.667 0.556 CB 1.033 Z: 11 5.325 1.480 0.697 0.379 0.900 0.800 N 0.848 Z: 8 5.544 1.681 0.333 0.591 0.857 0.714 CB 1.000 8 residues pruned to eliminate duplicates Z: 7 2.503 1.377 0.316 0.533 0.833 0.500 CB 0.655 Z: 16 8.439 1.623 0.828 0.308 0.867 0.400 CB 1.049 9 residues pruned to eliminate duplicates Z: 7 7.260 1.689 0.301 0.859 1.000 0.833 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 5.867 1.656 0.411 0.638 0.833 0.667 CB 1.081 Z: 7 6.826 1.409 0.781 0.618 1.000 0.667 CA 0.993 7 1.969 1.459 0.274 0.328 0.500 0.333 N 1.044 ? Z: 7 2.172 1.597 0.436 0.249 0.667 0.500 CB 0.773 7 residues pruned to eliminate duplicates Z: 8 4.923 1.485 0.611 0.612 0.857 0.714 CB 0.816 Z: 10 2.377 1.572 0.263 0.369 0.778 0.667 CB 0.590 10 residues pruned to eliminate duplicates Z: 6 3.506 1.332 -0.027 0.533 1.000 0.400 C 1.171 Z: 11 10.300 1.741 1.031 0.320 0.800 0.600 CB 1.404 9 residues pruned to eliminate duplicates Z: 20 9.323 1.713 0.434 0.534 0.947 0.632 CB 0.888 18 residues pruned to eliminate duplicates Z: 8 3.242 1.510 0.560 0.126 0.714 0.286 CB 1.163 6 residues pruned to eliminate duplicates Z: 7 6.061 1.517 0.398 0.679 1.000 0.667 CB 0.990 Z: 6 3.354 1.319 0.886 0.318 0.800 0.400 CB 0.922 Z: 8 8.226 1.989 0.224 0.664 1.000 0.429 CB 1.097 9 residues pruned to eliminate duplicates Z: 7 2.290 1.311 0.596 0.268 0.667 0.500 C 0.873 Z: 8 2.501 1.316 0.541 0.261 0.714 0.286 CB 0.858 Z: 13 6.837 1.582 0.406 0.466 0.833 0.500 CB 1.102 10 residues pruned to eliminate duplicates Z: 6 3.889 1.602 0.310 0.308 0.800 0.600 N 1.283 Z: 6 5.297 1.472 0.775 0.762 1.000 1.000 N 0.718 Z: 21 6.305 1.440 0.260 0.315 0.850 0.450 CB 1.121 Z: 6 3.412 1.573 0.341 0.513 0.600 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 2.750 1.581 0.488 0.223 0.833 0.333 CB 0.792 Z: 8 8.483 2.018 0.286 0.602 1.000 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 7 2.284 1.359 -0.093 0.571 1.000 0.500 CB 0.707 6 1.737 1.406 0.775 0.480 0.600 0.600 CA 0.529 ? Z: 8 2.913 1.429 0.370 0.361 0.714 0.286 CB 0.915 Z: 6 2.236 1.509 -0.209 0.436 1.000 0.800 CB 0.894 Z: 6 2.765 1.528 0.618 0.294 0.600 0.600 CB 1.049 Z: 6 6.174 1.799 0.030 0.750 0.800 0.600 O 1.490 6 residues pruned to eliminate duplicates 7 1.441 1.423 0.713 0.372 0.333 0.333 N 0.831 ? Z: 6 5.706 1.377 0.603 0.823 1.000 0.600 CB 0.874 Z: 6 6.325 1.831 0.390 0.494 0.800 0.800 CB 1.398 6 residues pruned to eliminate duplicates Z: 6 2.795 1.611 0.415 0.405 0.600 0.400 CB 1.010 Z: 6 4.260 1.536 0.519 0.488 0.800 0.800 CB 1.034 Z: 7 4.747 1.525 0.279 0.508 0.833 0.500 CB 1.182 Z: 7 4.607 1.326 0.824 0.422 1.000 0.500 CB 0.843 6 1.771 1.294 0.087 0.447 0.800 0.400 N 0.743 ? Z: 8 2.071 1.744 0.155 0.472 1.000 0.429 CB 0.400 8 residues pruned to eliminate duplicates Z: 7 3.713 1.603 0.681 0.314 0.667 0.167 CB 1.037 Z: 6 3.329 1.558 0.374 0.534 0.800 0.600 CB 0.841 Z: 6 2.985 1.654 0.533 0.323 0.800 0.600 CB 0.800 Z: 12 6.813 1.491 0.672 0.502 0.909 0.455 CB 0.905 12 residues pruned to eliminate duplicates 6 1.545 1.500 0.465 0.506 0.800 0.400 CB 0.390 ? Z: 6 2.258 1.304 0.715 0.393 0.600 0.400 N 0.843 Z: 7 3.106 1.327 0.313 0.454 1.000 0.500 N 0.763 Z: 10 5.226 1.574 0.414 0.368 0.778 0.556 CB 1.159 Z: 9 3.091 1.406 0.398 0.529 0.875 0.500 CB 0.618 Z: 8 4.899 1.445 0.276 0.493 0.857 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 11 5.378 1.504 0.575 0.241 0.800 0.500 N 1.210 Z: 6 3.501 1.342 0.464 0.592 1.000 0.400 N 0.730 Z: 6 2.321 1.280 0.616 0.298 0.800 0.600 CB 0.786 Z: 6 2.761 1.694 0.198 0.312 0.600 0.600 CA 1.249 Z: 8 2.928 1.434 0.321 0.244 0.714 0.143 N 1.100 Z: 6 3.113 1.499 0.498 0.295 0.800 0.600 O 0.975 Z: 9 8.143 1.558 0.331 0.800 1.000 0.875 N 1.067 Z: 8 7.156 1.661 0.560 0.595 1.000 0.571 CB 0.953 Z: 11 5.328 1.536 0.526 0.363 0.700 0.500 CB 1.190 6 residues pruned to eliminate duplicates Z: 8 2.670 1.256 0.714 0.212 0.857 0.429 CB 0.768 Z: 7 2.417 1.415 0.846 0.295 0.667 0.500 CB 0.713 Z: 6 3.756 1.101 0.733 0.837 1.000 0.600 CA 0.658 Z: 6 2.155 1.366 0.222 0.294 1.000 0.400 CB 0.728 Z: 10 7.704 1.782 0.621 0.572 0.667 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 7 5.151 1.633 0.635 0.616 1.000 0.833 CB 0.706 Z: 9 2.527 1.306 0.228 0.458 0.750 0.500 CB 0.775 6 1.504 1.172 0.344 0.339 0.600 0.400 O 0.848 ? Z: 9 3.583 1.828 0.152 0.348 0.875 0.375 CB 0.810 7 residues pruned to eliminate duplicates Z: 8 5.332 1.383 0.330 0.495 1.000 0.571 CB 1.101 Z: 10 5.523 1.620 0.499 0.358 0.889 0.333 CB 0.994 8 residues pruned to eliminate duplicates Z: 8 2.652 1.356 0.206 0.368 0.714 0.571 N 0.989 Z: 10 6.577 1.609 0.647 0.432 0.778 0.667 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 3.503 1.452 0.942 0.420 0.800 0.600 N 0.755 6 residues pruned to eliminate duplicates Z: 11 4.368 1.513 0.415 0.450 0.800 0.500 CB 0.849 Z: 7 2.064 1.474 0.156 0.248 0.667 0.500 N 0.991 Z: 8 4.104 1.652 0.233 0.676 1.000 0.571 CB 0.647 8 residues pruned to eliminate duplicates Z: 6 2.260 1.658 0.404 0.390 0.800 0.600 CB 0.610 Z: 10 5.704 1.616 0.515 0.364 0.778 0.222 CB 1.156 Z: 10 3.534 1.521 0.404 0.465 0.778 0.444 N 0.735 Z: 7 3.180 1.233 0.428 0.483 0.833 0.667 CB 0.900 Z: 7 4.995 1.677 0.499 0.428 0.833 0.500 CB 1.049 Z: 10 4.719 1.729 0.270 0.334 0.889 0.556 CB 0.966 6 1.367 1.450 0.096 0.293 0.800 0.400 CB 0.607 ? Z: 6 2.538 1.435 0.073 0.551 0.800 0.400 CB 0.878 Z: 6 3.897 1.379 0.653 0.399 0.800 0.800 CB 1.063 Z: 6 4.608 1.889 -0.044 0.754 0.800 0.800 CB 1.138 6 residues pruned to eliminate duplicates Z: 7 2.771 1.471 0.292 0.587 0.833 0.833 CB 0.657 Z: 14 6.111 1.729 0.918 0.222 0.615 0.462 N 1.150 9 residues pruned to eliminate duplicates Z: 13 5.650 1.629 0.568 0.246 0.833 0.667 CB 1.027 13 residues pruned to eliminate duplicates 6 1.669 1.119 0.377 0.430 0.800 0.800 N 0.651 ? Z: 8 3.808 1.567 0.497 0.287 0.714 0.429 N 1.092 Z: 6 2.152 1.575 0.688 0.274 0.800 0.600 N 0.584 Z: 15 4.414 1.668 0.283 0.401 0.714 0.429 CB 0.857 15 residues pruned to eliminate duplicates Z: 8 3.583 1.611 0.510 0.321 0.857 0.571 CB 0.791 8 residues pruned to eliminate duplicates Z: 12 3.373 1.293 0.483 0.303 0.727 0.273 N 0.909 Z: 7 3.018 1.745 0.336 0.259 0.667 0.500 N 1.045 Z: 7 2.630 1.680 0.381 0.376 0.833 0.667 CB 0.634 6 residues pruned to eliminate duplicates 7 1.575 1.461 -0.029 0.311 0.500 0.167 N 1.117 ? Z: 7 2.062 1.455 0.265 0.330 0.667 0.667 N 0.826 Z: 12 5.400 1.509 0.599 0.441 0.636 0.545 CB 1.127 Z: 9 7.608 1.601 0.635 0.584 0.875 0.375 CB 1.083 10 residues pruned to eliminate duplicates Z: 10 11.891 1.846 0.647 0.646 0.889 0.667 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 3.891 1.463 0.113 0.451 0.750 0.250 N 1.184 Z: 6 2.698 1.228 0.398 0.456 0.800 0.600 CA 0.919 Z: 9 2.445 1.399 0.528 0.305 0.750 0.500 CB 0.670 Z: 10 3.553 1.532 0.294 0.367 0.667 0.444 CB 1.033 10 residues pruned to eliminate duplicates Z: 9 3.083 1.447 0.474 0.183 0.625 0.500 C 1.197 Z: 9 3.337 1.354 0.266 0.226 1.000 0.250 N 0.947 Z: 6 4.078 1.425 0.337 0.370 1.000 0.600 O 1.100 Z: 9 2.079 1.256 0.182 0.187 0.750 0.375 CB 0.961 Z: 10 4.508 1.486 0.092 0.628 0.889 0.667 CB 0.924 Z: 6 2.010 1.409 0.409 0.269 0.800 0.400 N 0.735 Z: 7 2.594 1.443 0.376 0.293 0.833 0.500 CB 0.807 Z: 6 3.939 1.667 0.152 0.390 1.000 0.400 C 1.030 Z: 10 3.836 1.561 0.281 0.536 0.778 0.556 CB 0.793 Using tripeptides from previous cycle as seeds Z: 6 5.314 1.574 1.082 0.443 0.600 0.400 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 4.992 1.632 0.993 0.447 0.800 0.400 CB 0.906 6 residues pruned to eliminate duplicates Z: 15 8.098 1.694 0.526 0.354 0.929 0.357 CB 1.055 13 residues pruned to eliminate duplicates Z: 6 5.878 1.803 0.702 0.213 0.800 0.600 CB 1.502 6 residues pruned to eliminate duplicates Z: 8 6.150 2.055 0.039 0.632 0.857 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 12 7.403 1.801 0.528 0.472 0.818 0.364 CB 1.020 8 residues pruned to eliminate duplicates Z: 6 2.252 1.380 0.419 0.397 0.600 0.600 CB 0.956 6 residues pruned to eliminate duplicates Z: 12 6.310 1.798 0.134 0.467 0.818 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 9 4.916 1.627 0.813 0.182 0.625 0.250 N 1.382 9 residues pruned to eliminate duplicates Z: 8 3.467 1.773 0.554 0.189 0.571 0.429 CB 1.208 22 residues pruned to eliminate duplicates Z: 10 6.319 1.723 0.960 0.114 0.667 0.111 CB 1.524 9 residues pruned to eliminate duplicates Z: 6 3.384 1.547 0.338 0.182 0.800 0.400 CB 1.339 6 residues pruned to eliminate duplicates Z: 9 9.190 1.702 0.919 0.559 0.875 0.375 CB 1.074 Z: 6 4.082 1.417 0.419 0.397 1.000 1.000 CA 1.012 6 residues pruned to eliminate duplicates Z: 6 4.090 1.397 0.867 0.593 0.800 0.400 CB 0.802 Z: 7 5.700 1.395 0.730 0.503 1.000 0.833 N 0.961 7 residues pruned to eliminate duplicates Z: 9 9.808 1.774 0.510 0.641 1.000 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 6 2.587 1.686 0.214 0.451 0.600 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 11 8.768 1.777 0.632 0.509 0.800 0.600 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 16.042 2.184 0.791 0.769 1.000 0.833 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 5.797 1.583 0.766 0.406 1.000 0.800 CB 1.024 Z: 6 5.488 2.006 0.274 0.423 0.800 0.200 CB 1.301 5 residues pruned to eliminate duplicates Z: 6 7.919 1.480 1.220 0.821 0.800 0.400 N 1.019 6 residues pruned to eliminate duplicates 6 1.843 1.634 0.564 0.417 0.600 0.400 N 0.586 ? Z: 6 7.077 2.150 0.565 0.422 0.800 0.400 CB 1.276 5 residues pruned to eliminate duplicates Z: 7 3.360 1.525 -0.023 0.485 1.000 0.833 CB 0.934 Z: 7 6.296 1.754 0.376 0.569 1.000 0.833 N 0.996 7 residues pruned to eliminate duplicates Z: 15 7.869 1.623 0.621 0.321 0.857 0.429 N 1.136 11 residues pruned to eliminate duplicates Z: 7 6.105 1.435 0.870 0.471 1.000 0.667 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 2.105 1.377 0.334 0.341 0.800 0.400 CB 0.761 Z: 6 2.629 1.599 0.005 0.331 0.800 0.400 CB 1.100 6 1.621 1.186 0.580 0.211 0.800 0.400 O 0.680 ? Z: 6 2.427 1.431 0.252 0.511 0.600 0.400 CB 0.999 6 residues pruned to eliminate duplicates Z: 9 6.003 1.523 0.336 0.615 0.875 0.500 CB 1.069 6 residues pruned to eliminate duplicates Z: 6 3.532 1.231 0.448 0.724 1.000 0.600 CB 0.724 6 residues pruned to eliminate duplicates Z: 6 3.542 1.374 0.343 0.715 0.800 0.400 O 0.883 6 residues pruned to eliminate duplicates 6 1.999 1.313 0.430 0.521 0.600 0.000 CB 0.777 ? Z: 8 8.835 1.664 1.091 0.416 0.857 0.714 N 1.222 Z: 8 4.647 1.367 0.712 0.653 0.714 0.429 CA 0.911 12 residues pruned to eliminate duplicates Z: 7 11.340 1.753 0.662 0.766 1.000 0.667 CB 1.254 8 residues pruned to eliminate duplicates Z: 6 2.855 1.224 0.676 0.531 0.800 0.400 C 0.754 6 residues pruned to eliminate duplicates Z: 19 11.446 1.738 0.575 0.585 0.944 0.722 CB 0.961 18 residues pruned to eliminate duplicates 6 1.714 1.395 0.082 0.251 0.800 0.600 N 0.845 ? Z: 8 3.502 1.238 0.443 0.362 0.857 0.286 O 1.004 4 residues pruned to eliminate duplicates Z: 6 3.086 1.277 1.073 0.523 0.600 0.400 CB 0.850 6 residues pruned to eliminate duplicates Z: 22 7.516 1.623 0.639 0.350 0.714 0.429 CB 1.016 18 residues pruned to eliminate duplicates Z: 6 3.068 1.273 0.714 0.385 0.800 0.600 CA 0.888 Z: 9 4.102 1.640 0.371 0.306 0.750 0.375 CB 1.066 7 residues pruned to eliminate duplicates Z: 6 2.424 1.403 0.656 0.295 0.800 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 13 8.416 1.944 0.255 0.536 0.750 0.417 CB 1.282 18 residues pruned to eliminate duplicates Z: 6 4.015 1.831 0.425 0.257 1.000 0.400 CB 0.909 7 residues pruned to eliminate duplicates Z: 7 3.186 1.682 0.015 0.211 0.833 0.500 O 1.286 7 residues pruned to eliminate duplicates Z: 9 7.135 1.808 0.376 0.508 0.875 0.625 CB 1.149 Z: 8 3.731 1.123 1.007 0.561 0.857 0.571 O 0.688 6 residues pruned to eliminate duplicates 6 1.059 1.082 0.306 0.257 0.800 0.400 N 0.554 ? Z: 6 2.063 1.141 0.576 0.379 0.800 0.200 N 0.730 Z: 12 17.010 1.731 0.730 0.765 1.000 0.636 CB 1.354 12 residues pruned to eliminate duplicates Z: 11 10.807 1.700 0.672 0.717 0.900 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 11 11.818 1.655 0.631 0.702 0.900 0.500 N 1.279 11 residues pruned to eliminate duplicates Z: 8 9.170 2.013 0.638 0.725 1.000 0.429 CB 0.858 8 residues pruned to eliminate duplicates Z: 9 6.428 1.838 0.486 0.618 1.000 0.375 CB 0.744 9 residues pruned to eliminate duplicates Z: 11 14.477 1.854 0.841 0.665 0.900 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 8 8.904 1.918 0.729 0.743 0.857 0.429 CB 0.953 8 residues pruned to eliminate duplicates Z: 10 8.688 1.750 0.774 0.668 0.667 0.444 N 1.198 10 residues pruned to eliminate duplicates Z: 10 10.645 1.868 0.597 0.780 0.889 0.667 CB 1.046 10 residues pruned to eliminate duplicates Z: 11 12.800 1.788 0.581 0.753 0.900 0.500 N 1.270 11 residues pruned to eliminate duplicates Z: 14 9.986 1.737 0.752 0.639 0.923 0.538 CB 0.865 21 residues pruned to eliminate duplicates Z: 11 17.253 1.885 0.708 0.849 1.000 0.700 CB 1.256 11 residues pruned to eliminate duplicates Z: 7 3.294 1.579 0.258 0.307 1.000 0.500 CB 0.839 5 residues pruned to eliminate duplicates Z: 6 7.542 1.657 0.625 0.447 1.000 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 16 8.890 1.901 0.562 0.359 0.800 0.533 CB 1.124 14 residues pruned to eliminate duplicates Z: 7 5.490 1.712 0.371 0.312 1.000 0.167 CA 1.176 7 residues pruned to eliminate duplicates Z: 16 13.838 1.923 0.489 0.476 0.933 0.667 CB 1.370 17 residues pruned to eliminate duplicates Z: 8 12.904 1.592 0.876 0.895 1.000 1.000 CB 1.171 6 residues pruned to eliminate duplicates Z: 8 10.558 1.613 0.558 0.872 1.000 1.000 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 4.107 1.156 0.752 0.528 0.875 0.500 N 0.797 7 residues pruned to eliminate duplicates Z: 6 8.449 1.588 0.700 0.847 0.800 0.800 O 1.299 6 residues pruned to eliminate duplicates Z: 6 5.841 1.491 0.626 0.861 1.000 0.800 CB 0.791 6 residues pruned to eliminate duplicates Z: 8 5.818 1.815 0.157 0.514 0.857 0.429 CB 1.204 Z: 7 2.664 1.459 0.268 0.634 0.667 0.167 O 0.778 7 residues pruned to eliminate duplicates Z: 6 8.223 1.840 0.569 0.353 1.000 0.200 O 1.493 Z: 6 4.523 1.424 1.048 0.560 1.000 0.400 O 0.654 5 residues pruned to eliminate duplicates Z: 6 5.725 1.526 0.769 0.339 1.000 0.000 CB 1.130 5 residues pruned to eliminate duplicates 7 1.219 1.225 0.442 0.156 0.667 0.500 O 0.644 ? Z: 6 2.683 1.323 0.408 0.772 0.800 0.600 CB 0.633 Z: 7 3.651 1.286 0.730 0.487 0.833 0.833 CB 0.815 9 residues pruned to eliminate duplicates Z: 6 2.130 1.272 0.296 0.356 0.800 0.400 CB 0.844 6 residues pruned to eliminate duplicates Z: 12 10.994 1.982 0.378 0.585 1.000 0.545 CB 1.118 12 residues pruned to eliminate duplicates Z: 13 11.230 1.907 0.388 0.572 1.000 0.500 CB 1.142 13 residues pruned to eliminate duplicates Z: 12 8.477 1.886 0.418 0.336 1.000 0.273 CB 1.143 12 residues pruned to eliminate duplicates Z: 11 12.444 2.048 0.321 0.587 1.000 0.700 CB 1.338 12 residues pruned to eliminate duplicates Z: 7 5.860 1.518 0.433 0.647 1.000 0.667 CB 0.959 6 1.990 1.146 0.219 0.297 1.000 0.400 CB 0.800 ? Z: 7 4.760 1.701 0.165 0.667 0.833 0.500 N 1.009 Z: 6 5.832 1.788 0.039 0.753 1.000 0.400 N 1.120 6 residues pruned to eliminate duplicates Z: 9 7.602 1.849 0.290 0.303 1.000 0.625 N 1.403 8 residues pruned to eliminate duplicates Z: 6 7.543 1.741 0.415 0.524 1.000 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 14 8.333 1.804 0.321 0.319 1.000 0.692 CB 1.185 14 residues pruned to eliminate duplicates Z: 8 8.305 1.931 0.401 0.350 1.000 0.857 CA 1.366 8 residues pruned to eliminate duplicates Z: 14 12.984 1.943 0.644 0.314 0.923 0.462 CB 1.500 14 residues pruned to eliminate duplicates Z: 16 7.541 1.830 0.409 0.268 0.800 0.533 CB 1.228 16 residues pruned to eliminate duplicates Z: 12 10.730 1.950 0.365 0.344 1.000 0.636 N 1.440 12 residues pruned to eliminate duplicates Z: 19 9.113 1.936 0.383 0.258 0.833 0.444 CB 1.270 19 residues pruned to eliminate duplicates Z: 21 11.321 1.899 0.357 0.285 0.950 0.600 CB 1.317 19 residues pruned to eliminate duplicates Z: 6 3.229 1.588 0.394 0.293 0.800 0.400 CB 1.029 7 residues pruned to eliminate duplicates Z: 8 5.102 1.685 0.486 0.534 0.714 0.429 CB 1.043 6 residues pruned to eliminate duplicates Z: 6 7.178 1.793 0.456 0.799 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 9.597 1.556 0.942 0.833 1.000 0.857 CB 0.900 8 residues pruned to eliminate duplicates Z: 6 12.521 1.823 0.966 0.862 1.000 0.800 N 1.147 8 residues pruned to eliminate duplicates Z: 10 15.610 1.676 1.057 0.848 1.000 1.000 CB 1.120 6 residues pruned to eliminate duplicates Z: 6 4.872 1.406 0.935 0.680 0.800 0.400 N 0.849 6 residues pruned to eliminate duplicates Z: 7 3.724 1.544 1.137 0.598 0.500 0.500 CB 0.839 7 residues pruned to eliminate duplicates Z: 10 6.378 1.456 1.021 0.692 0.778 0.444 CB 0.779 10 residues pruned to eliminate duplicates Z: 10 4.875 1.665 0.425 0.349 0.889 0.333 N 0.907 10 residues pruned to eliminate duplicates Z: 10 4.493 1.616 0.691 0.345 0.778 0.444 CB 0.834 10 residues pruned to eliminate duplicates Z: 10 9.787 1.941 0.201 0.653 0.889 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 7 5.559 1.804 0.082 0.772 0.833 0.833 CB 1.097 Z: 9 10.957 1.888 0.524 0.678 0.875 0.625 CB 1.306 16 residues pruned to eliminate duplicates Z: 11 8.353 1.811 0.317 0.547 0.800 0.500 CB 1.323 11 residues pruned to eliminate duplicates Z: 7 4.700 1.698 -0.005 0.401 1.000 0.500 N 1.260 7 residues pruned to eliminate duplicates Z: 8 4.732 1.780 0.234 0.446 0.714 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 11 8.306 1.713 0.167 0.770 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 11 6.726 1.555 0.536 0.393 0.900 0.300 N 1.108 Z: 10 5.476 1.705 0.368 0.493 0.778 0.222 CB 1.014 14 residues pruned to eliminate duplicates Z: 9 5.025 1.664 0.190 0.392 0.875 0.625 N 1.149 9 residues pruned to eliminate duplicates Z: 15 5.001 1.621 0.333 0.379 0.786 0.429 CB 0.896 15 residues pruned to eliminate duplicates Z: 8 4.040 1.866 0.094 0.525 0.571 0.286 CB 1.278 Z: 8 5.221 1.818 0.055 0.750 1.000 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 9 6.142 1.826 0.279 0.717 0.875 0.750 CB 0.873 17 residues pruned to eliminate duplicates Z: 8 5.461 1.759 0.205 0.707 1.000 0.571 CB 0.807 8 residues pruned to eliminate duplicates Z: 20 10.431 1.783 0.370 0.395 0.947 0.526 CB 1.155 12 residues pruned to eliminate duplicates Z: 8 8.482 1.839 0.296 0.633 1.000 0.429 CB 1.187 8 residues pruned to eliminate duplicates Z: 16 9.270 1.871 0.343 0.350 0.867 0.400 CB 1.293 16 residues pruned to eliminate duplicates Z: 13 6.700 1.818 0.412 0.244 0.833 0.583 CB 1.216 13 residues pruned to eliminate duplicates Z: 11 6.939 1.816 0.321 0.202 1.000 0.800 CB 1.304 22 residues pruned to eliminate duplicates Z: 7 8.520 1.842 0.348 0.501 1.000 0.833 CA 1.400 7 residues pruned to eliminate duplicates Z: 10 7.325 1.814 0.269 0.280 1.000 0.778 CB 1.360 Z: 6 3.456 1.509 0.617 0.254 0.800 0.200 CB 1.050 Z: 7 4.089 1.623 0.582 0.512 1.000 0.667 CB 0.642 Z: 8 9.032 1.483 0.965 0.465 1.000 0.286 CB 1.213 36 residues pruned to eliminate duplicates Z: 6 10.050 1.701 0.878 0.845 1.000 0.800 CB 1.047 6 residues pruned to eliminate duplicates Z: 6 5.123 1.970 0.554 0.299 1.000 0.400 CB 0.937 Z: 7 3.282 1.467 0.637 0.287 0.667 0.167 CB 1.063 Z: 7 3.870 1.456 0.556 0.631 1.000 0.500 CB 0.617 Z: 6 4.038 1.563 0.236 0.392 0.800 0.400 O 1.309 13 residues pruned to eliminate duplicates Z: 8 4.012 1.879 0.364 0.271 0.714 0.429 CB 1.074 8 residues pruned to eliminate duplicates Z: 7 3.832 1.867 0.456 0.281 0.667 0.500 CB 1.105 7 residues pruned to eliminate duplicates Z: 7 4.342 1.620 0.359 0.532 0.833 0.667 N 0.937 Z: 6 5.320 1.727 0.643 0.361 0.800 0.200 N 1.218 Z: 6 3.693 1.466 0.368 0.662 0.800 0.600 CB 0.885 Z: 6 6.896 1.674 0.708 0.664 1.000 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 4.324 2.070 0.120 0.325 1.000 0.571 CB 0.854 508 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 11 D: 13 E: 9 F: 9 G: 6 H: 6 I: 13 J: 6 K: 6 L: 11 M: 8 N: 8 O: 11 P: 6 Q: 12 R: 6 S: 9 T: 15 U: 10 V: 9 W: 6 X: 6 Y: 16 Z: 10 Z: 11 Z: 9 Z: 20 Z: 15 Z: 15 Z: 7 Z: 17 Z: 16 Z: 10 Z: 8 Z: 15 Z: 7 Z: 22 Z: 10 Z: 10 Z: 28 Z: 6 Z: 6 Z: 8 Z: 9 Z: 8 Z: 14 CC for partial structure against native data = 12.03 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.460, Connect. = 0.597 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.669 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.681 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.688 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.693 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.701 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.703 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.706 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6300 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.208 1.657 0.248 0.429 0.818 0.545 N 1.190 B: 6 11.980 2.170 0.392 0.803 1.000 1.000 CB 1.361 C: 11 4.081 1.563 0.381 0.444 0.800 0.800 CB 0.792 D: 9 6.100 1.822 0.417 0.417 0.750 0.625 CB 1.215 E: 7 11.388 1.809 0.522 0.677 1.000 1.000 CA 1.434 F: 7 7.189 2.026 0.409 0.576 0.833 0.667 CB 1.147 G: 10 9.141 1.887 0.531 0.492 0.889 0.333 CB 1.196 H: 11 7.375 1.713 0.407 0.363 0.900 0.500 N 1.246 11 residues pruned to eliminate duplicates I: 6 11.798 2.071 0.718 0.613 0.800 0.600 O 1.666 6 residues pruned to eliminate duplicates J: 8 5.980 1.830 -0.050 0.699 1.000 0.857 N 1.085 K: 8 4.878 1.992 -0.034 0.485 1.000 0.714 CB 0.973 L: 6 14.360 2.083 0.434 0.795 1.000 1.000 CA 1.660 M: 10 4.199 1.722 0.111 0.536 0.778 0.444 CB 0.908 N: 6 6.745 1.944 0.496 0.615 0.800 0.600 CB 1.163 O: 7 6.184 1.828 0.364 0.649 0.833 0.833 N 1.058 7 residues pruned to eliminate duplicates P: 7 7.542 1.810 0.678 0.512 0.833 0.500 N 1.202 Q: 16 12.373 1.787 0.714 0.488 0.933 0.667 CB 1.131 R: 10 9.838 1.813 0.403 0.493 0.889 0.556 N 1.460 S: 6 4.954 2.279 -0.251 0.279 1.000 0.600 CB 1.666 T: 6 6.498 1.786 0.584 0.490 0.800 0.600 CB 1.297 U: 13 8.497 1.748 0.201 0.513 0.917 0.333 CB 1.259 10 residues pruned to eliminate duplicates V: 8 11.388 2.012 0.825 0.724 1.000 0.857 CB 0.958 W: 10 6.640 1.783 0.267 0.553 0.889 0.556 CB 1.046 X: 8 8.757 2.119 0.283 0.548 0.857 0.714 CB 1.356 Y: 8 11.410 1.973 0.173 0.671 1.000 0.857 CB 1.591 Z: 15 10.760 1.791 0.463 0.618 0.929 0.714 CB 1.056 15 residues pruned to eliminate duplicates Z: 7 3.842 1.635 0.300 0.306 0.833 0.500 N 1.098 Z: 8 4.876 1.770 0.276 0.341 0.857 0.571 N 1.132 8 residues pruned to eliminate duplicates Z: 8 7.145 1.711 0.112 0.696 1.000 0.571 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 15.892 1.934 0.659 0.899 0.900 0.900 CB 1.245 Z: 15 13.576 1.813 0.652 0.618 1.000 0.714 CB 1.084 16 residues pruned to eliminate duplicates Z: 10 14.586 1.869 0.817 0.863 1.000 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 10 4.572 1.553 0.476 0.391 0.778 0.667 N 0.960 Z: 8 7.447 1.764 0.207 0.562 1.000 0.714 CB 1.245 Z: 6 9.838 2.060 0.607 0.471 0.800 0.400 CB 1.712 Z: 10 14.010 1.919 0.556 0.908 1.000 1.000 CB 1.111 10 residues pruned to eliminate duplicates Z: 7 8.001 1.925 0.238 0.611 0.833 0.500 N 1.480 13 residues pruned to eliminate duplicates Z: 11 15.372 1.844 0.298 0.911 1.000 0.900 CB 1.440 Z: 20 8.329 1.979 0.156 0.320 0.842 0.579 CB 1.209 6 residues pruned to eliminate duplicates Z: 12 5.667 1.849 0.331 0.438 0.727 0.727 CB 1.018 Z: 11 6.784 1.824 0.440 0.215 0.700 0.500 O 1.633 Z: 8 8.845 1.867 0.329 0.604 1.000 0.571 N 1.220 8 residues pruned to eliminate duplicates Z: 11 4.822 1.849 0.312 0.298 0.800 0.500 CB 0.985 10 residues pruned to eliminate duplicates Z: 9 9.849 1.843 0.723 0.611 0.750 0.625 CB 1.316 8 residues pruned to eliminate duplicates 6 0.678 1.510 0.414 0.366 0.400 0.400 CB 0.410 ? Z: 9 5.781 1.702 0.478 0.508 0.750 0.625 CB 1.075 Z: 11 5.059 1.687 0.142 0.505 0.900 0.500 CB 0.918 11 residues pruned to eliminate duplicates Z: 6 6.481 1.708 0.714 0.505 0.800 0.400 N 1.231 Z: 7 8.520 1.619 0.388 0.676 1.000 0.500 CB 1.317 Z: 9 5.700 1.716 0.145 0.521 1.000 0.375 CB 1.005 Z: 13 5.340 1.593 0.241 0.451 0.917 0.417 CB 0.894 8 residues pruned to eliminate duplicates Z: 7 4.417 1.552 0.492 0.246 0.833 0.333 CB 1.253 7 1.677 1.309 0.491 0.323 1.000 0.500 CB 0.426 ? Z: 10 5.817 1.803 0.393 0.494 0.889 0.667 CB 0.874 Z: 7 3.340 1.791 0.426 0.254 0.500 0.500 CB 1.416 Z: 8 6.577 1.682 0.672 0.450 1.000 0.714 CB 0.931 Z: 6 6.468 1.778 0.151 0.541 1.000 0.600 CB 1.358 Z: 10 10.849 1.898 0.304 0.781 1.000 1.000 CB 1.141 10 residues pruned to eliminate duplicates 8 1.979 1.686 -0.106 0.212 0.857 0.286 CB 0.813 ? Z: 8 2.953 1.767 0.081 0.416 0.714 0.714 CB 0.894 Z: 7 2.409 1.517 0.494 0.244 0.667 0.500 CB 0.875 Z: 9 9.958 1.800 0.423 0.547 0.875 0.625 CA 1.501 9 residues pruned to eliminate duplicates Z: 20 6.415 1.741 0.458 0.414 0.684 0.421 CB 0.927 10 residues pruned to eliminate duplicates Z: 16 11.928 1.870 0.275 0.539 0.933 0.667 N 1.333 8 residues pruned to eliminate duplicates Z: 6 2.046 1.561 -0.059 0.486 0.600 0.200 N 1.053 Z: 13 5.886 1.909 0.393 0.415 0.750 0.333 CB 0.931 13 residues pruned to eliminate duplicates Z: 6 3.406 1.560 0.204 0.452 0.800 0.600 O 1.065 Z: 7 3.269 1.707 0.213 0.468 0.667 0.500 CB 0.999 Z: 9 3.178 1.505 -0.015 0.465 0.875 0.625 CB 0.898 Z: 6 12.663 2.149 0.333 0.679 1.000 0.800 O 1.678 18 residues pruned to eliminate duplicates 8 1.979 1.796 -0.407 0.422 1.000 0.429 CB 0.762 ? Z: 11 13.593 1.958 0.744 0.926 1.000 0.900 CB 0.883 10 residues pruned to eliminate duplicates Z: 7 3.694 1.578 0.796 0.481 0.500 0.333 CB 1.085 Z: 7 6.277 1.673 0.415 0.516 0.833 0.333 CB 1.278 7 residues pruned to eliminate duplicates Z: 7 11.864 1.878 0.434 0.674 1.000 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 13 13.907 1.733 0.228 0.878 1.000 0.833 N 1.369 13 residues pruned to eliminate duplicates Z: 10 16.645 1.927 0.595 0.830 1.000 0.778 CB 1.358 11 residues pruned to eliminate duplicates Z: 8 5.322 1.594 0.317 0.515 0.857 0.571 CB 1.102 Z: 12 4.875 1.621 0.051 0.290 0.818 0.364 O 1.335 Z: 10 4.368 1.564 0.331 0.429 0.778 0.333 CB 0.968 Z: 9 3.954 1.615 -0.129 0.434 0.875 0.375 N 1.215 9 residues pruned to eliminate duplicates Z: 18 8.714 1.804 0.364 0.489 0.882 0.588 CB 0.985 18 residues pruned to eliminate duplicates Z: 13 8.779 1.851 0.544 0.383 0.833 0.500 CB 1.205 12 residues pruned to eliminate duplicates Z: 15 7.721 1.834 0.287 0.255 0.786 0.429 N 1.473 Z: 10 7.043 1.769 0.628 0.419 0.667 0.444 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 8.113 1.873 0.262 0.734 0.875 0.750 CB 1.124 11 residues pruned to eliminate duplicates Z: 10 7.614 1.813 0.444 0.488 0.889 0.667 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 9.788 1.681 0.682 0.869 1.000 0.800 CB 1.130 Z: 7 6.542 1.492 0.814 0.759 0.833 0.833 CB 0.940 Z: 6 4.611 1.728 0.347 0.425 1.000 0.600 CB 0.958 Z: 6 4.774 1.924 0.468 0.486 1.000 0.600 CB 0.767 Z: 8 5.388 1.525 0.392 0.448 1.000 0.571 CB 1.012 Z: 9 3.792 1.714 0.244 0.274 0.750 0.375 N 1.084 Z: 7 2.416 1.275 0.337 0.369 0.833 0.500 N 0.799 Z: 12 9.792 1.786 0.691 0.501 0.818 0.636 N 1.193 6 residues pruned to eliminate duplicates Z: 11 6.053 1.772 0.513 0.330 0.600 0.100 CB 1.434 Z: 11 7.388 1.607 0.715 0.854 0.900 0.700 CB 0.696 Z: 9 8.103 1.843 0.459 0.633 0.875 0.750 CB 1.075 9 residues pruned to eliminate duplicates Z: 8 3.173 1.608 0.139 0.318 0.714 0.571 N 1.121 Z: 10 10.630 1.566 0.726 0.866 1.000 0.778 N 0.959 Z: 6 3.901 1.306 0.441 0.478 1.000 0.600 O 0.948 Z: 6 5.114 1.829 0.162 0.561 0.800 0.600 CB 1.268 Z: 17 13.297 1.841 0.414 0.578 0.875 0.625 N 1.354 16 residues pruned to eliminate duplicates Z: 8 8.331 1.711 0.642 0.566 0.857 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 8 10.250 1.925 0.348 0.664 0.857 0.857 CB 1.498 9 residues pruned to eliminate duplicates Z: 6 3.116 1.910 -0.171 0.670 1.000 0.800 CB 0.753 Z: 10 2.756 1.355 0.300 0.319 0.556 0.333 N 1.146 10 residues pruned to eliminate duplicates Z: 6 4.992 1.442 0.195 0.490 1.000 0.400 O 1.307 Z: 6 3.318 1.228 0.908 0.297 1.000 0.600 CB 0.795 Z: 6 6.432 1.610 0.401 0.652 1.000 0.800 O 1.107 Z: 8 4.047 1.744 0.123 0.478 0.714 0.714 CB 1.118 Z: 6 10.450 2.048 0.435 0.687 1.000 1.000 CB 1.340 6 residues pruned to eliminate duplicates Z: 10 12.842 1.715 0.534 0.746 1.000 0.556 CB 1.306 10 residues pruned to eliminate duplicates Z: 7 8.038 1.633 0.534 0.591 1.000 0.500 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 6.807 1.780 0.514 0.498 0.833 0.500 CB 1.240 9 residues pruned to eliminate duplicates Z: 7 3.733 1.534 0.222 0.429 0.667 0.333 N 1.313 Z: 8 2.876 1.466 0.301 0.263 0.857 0.571 CB 0.871 Z: 6 7.299 1.547 0.660 0.525 1.000 0.600 CB 1.240 7 0.617 1.317 0.555 0.242 0.500 0.333 N 0.331 ? Z: 8 3.011 1.669 0.346 0.415 0.571 0.429 CB 0.969 8 residues pruned to eliminate duplicates Z: 6 3.347 1.538 0.263 0.356 0.800 0.400 O 1.125 Z: 15 6.388 1.693 0.440 0.358 0.714 0.357 N 1.142 16 residues pruned to eliminate duplicates Z: 8 3.768 1.751 0.313 0.453 0.714 0.429 N 0.911 Z: 6 5.630 1.618 0.454 0.656 0.800 0.400 CB 1.158 Z: 9 5.699 1.836 0.247 0.523 0.875 0.750 CB 0.983 Z: 7 3.975 1.202 0.563 0.564 0.833 0.667 O 0.974 Z: 12 5.851 1.725 -0.096 0.414 1.000 0.636 CB 1.237 11 residues pruned to eliminate duplicates Z: 6 6.844 1.575 0.366 0.746 1.000 0.800 CA 1.141 6 residues pruned to eliminate duplicates Z: 6 3.085 1.939 0.178 0.505 0.600 0.600 CB 1.002 Z: 11 5.003 1.577 0.354 0.310 0.800 0.500 N 1.144 Z: 6 3.450 1.268 0.609 0.741 0.800 0.800 CB 0.762 Z: 6 6.284 1.805 -0.065 0.598 1.000 0.800 O 1.516 8 residues pruned to eliminate duplicates 6 1.734 1.317 0.666 0.496 0.600 0.400 N 0.591 ? Z: 6 2.577 1.555 0.540 0.337 0.600 0.400 N 0.958 Z: 6 3.364 1.460 0.610 0.298 0.800 0.800 CB 1.002 Z: 12 3.932 1.615 0.018 0.422 0.727 0.273 CB 1.076 5 residues pruned to eliminate duplicates Z: 9 8.004 1.913 0.643 0.560 0.750 0.500 CB 1.132 9 residues pruned to eliminate duplicates Z: 14 6.104 1.767 0.342 0.412 0.846 0.538 CB 0.925 14 residues pruned to eliminate duplicates Z: 7 6.783 1.964 0.580 0.704 0.833 0.500 CB 0.890 Z: 7 3.081 1.608 0.056 0.338 1.000 0.833 CB 0.884 Z: 7 7.334 1.410 0.700 0.611 1.000 0.833 CB 1.125 Z: 6 3.976 1.208 0.447 0.579 1.000 0.600 C 0.943 Z: 9 2.317 1.231 0.190 0.411 0.625 0.375 O 0.983 Z: 7 3.474 1.523 0.325 0.750 0.667 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 2.742 1.593 0.712 0.401 0.667 0.500 CB 0.683 4 residues pruned to eliminate duplicates Z: 10 7.410 1.554 0.765 0.443 0.778 0.222 N 1.227 Z: 16 13.808 1.916 0.556 0.613 0.933 0.467 CB 1.151 14 residues pruned to eliminate duplicates 6 1.814 1.317 0.041 0.338 0.800 0.800 C 0.883 ? Z: 8 2.913 1.340 0.488 0.205 0.714 0.286 CA 1.097 Z: 8 4.117 1.301 0.428 0.502 0.857 0.429 CB 0.975 4 residues pruned to eliminate duplicates Z: 12 12.742 1.982 0.540 0.834 0.909 0.727 CB 1.038 12 residues pruned to eliminate duplicates Z: 12 4.762 1.527 0.512 0.341 0.818 0.364 CB 0.904 Z: 13 10.396 1.694 0.375 0.776 0.917 0.750 CB 1.101 13 residues pruned to eliminate duplicates Z: 6 3.541 1.409 0.827 0.478 0.800 0.600 CB 0.786 Z: 6 3.702 1.224 1.105 0.721 1.000 0.600 N 0.526 Z: 11 3.865 1.740 0.503 0.307 0.600 0.400 CB 0.965 6 0.756 1.423 0.254 0.100 0.400 0.200 N 0.790 ? Z: 6 4.955 1.272 0.612 0.803 0.800 0.800 N 1.037 Z: 10 4.495 1.560 0.516 0.313 0.667 0.444 N 1.168 Z: 8 4.455 1.800 0.511 0.353 0.571 0.429 O 1.270 Z: 6 2.046 1.659 0.229 0.334 0.600 0.400 CB 0.897 Z: 6 3.922 1.463 0.000 0.692 1.000 0.200 O 1.005 Z: 7 3.978 1.556 0.453 0.353 0.667 0.500 O 1.263 3 residues pruned to eliminate duplicates Z: 9 6.627 1.641 0.092 0.876 1.000 1.000 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 3.378 1.583 0.732 0.336 0.500 0.167 O 1.203 5 residues pruned to eliminate duplicates Z: 9 5.289 1.628 0.626 0.195 0.875 0.750 CB 1.161 Z: 6 6.269 1.584 0.324 0.689 1.000 0.800 CB 1.124 7 1.097 1.569 0.046 0.317 0.333 0.333 CB 1.002 ? Z: 8 3.434 1.556 0.223 0.296 0.714 0.286 CB 1.199 Z: 9 3.948 1.840 0.794 0.222 0.625 0.375 CB 0.938 Z: 6 2.642 1.672 0.645 0.585 0.800 0.600 CB 0.495 Z: 7 9.880 1.876 0.422 0.602 1.000 0.833 CB 1.371 Z: 9 4.246 1.525 0.691 0.511 0.750 0.375 CB 0.768 Z: 6 4.212 1.634 0.357 0.545 0.800 0.600 CB 1.016 Z: 11 4.399 1.818 -0.272 0.376 0.900 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 8 3.539 1.454 1.093 0.723 0.714 0.286 CB 0.503 Z: 9 3.673 1.810 0.414 0.419 0.875 0.625 CB 0.631 9 residues pruned to eliminate duplicates Z: 11 3.170 1.362 0.405 0.290 0.800 0.300 CB 0.829 11 residues pruned to eliminate duplicates Z: 6 2.646 1.345 0.133 0.571 0.800 0.600 CB 0.907 Z: 6 3.659 1.524 0.416 0.584 0.800 0.600 CB 0.875 6 residues pruned to eliminate duplicates Z: 6 2.270 1.492 0.624 0.604 0.400 0.200 N 0.949 6 0.961 1.152 0.417 0.298 0.800 0.600 N 0.412 ? Z: 9 5.947 1.623 0.383 0.637 0.875 0.500 CB 0.942 Z: 6 2.476 1.447 0.010 0.426 1.000 0.600 CB 0.818 Z: 14 8.073 1.699 0.556 0.513 0.846 0.615 CB 0.988 14 residues pruned to eliminate duplicates Z: 6 3.606 1.545 0.572 0.410 0.800 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 7 2.220 1.347 0.400 0.455 0.667 0.333 N 0.755 Z: 6 2.620 1.306 0.642 0.260 0.800 0.400 C 0.899 Z: 9 4.810 1.692 0.481 0.332 0.750 0.375 CB 1.087 8 residues pruned to eliminate duplicates Z: 6 11.792 1.976 0.768 0.745 1.000 0.800 CB 1.212 5 residues pruned to eliminate duplicates 6 1.697 1.197 1.018 0.354 0.600 0.400 C 0.613 ? Z: 16 12.075 1.876 0.384 0.572 0.867 0.733 CB 1.292 15 residues pruned to eliminate duplicates Z: 6 4.129 1.493 0.611 0.690 0.600 0.600 CB 1.075 Z: 11 5.697 1.579 0.560 0.497 0.900 0.400 CB 0.815 Z: 9 3.275 1.231 0.352 0.463 0.750 0.500 O 0.964 Z: 6 3.967 1.354 0.486 0.464 1.000 0.600 N 0.915 Z: 6 2.926 1.355 0.383 0.757 1.000 0.800 N 0.555 Z: 8 3.878 1.494 0.823 0.307 0.714 0.571 N 0.934 Z: 6 5.346 1.493 0.858 0.509 0.800 0.600 CB 1.069 Z: 13 8.619 1.854 0.214 0.358 0.917 0.750 N 1.405 13 residues pruned to eliminate duplicates Z: 6 5.487 2.127 -0.098 0.720 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 4.328 1.580 0.071 0.427 1.000 0.600 CB 1.234 Z: 14 6.597 1.809 0.019 0.260 0.923 0.615 CB 1.415 14 residues pruned to eliminate duplicates Z: 11 10.211 1.705 0.442 0.531 1.000 0.400 CB 1.274 11 residues pruned to eliminate duplicates 6 0.831 1.118 0.613 0.300 0.600 0.400 CB 0.429 ? Z: 7 4.288 1.403 0.435 0.442 0.833 0.333 N 1.108 Z: 11 2.265 1.488 -0.010 0.300 0.600 0.500 CB 1.013 Z: 6 3.094 1.245 0.457 0.552 0.800 0.600 N 0.906 Z: 11 8.004 1.732 0.367 0.497 0.800 0.600 CB 1.340 10 residues pruned to eliminate duplicates Z: 8 4.299 1.515 0.128 0.436 1.000 0.714 CB 1.015 Z: 6 5.885 1.582 0.901 0.315 0.800 0.400 CB 1.342 6 residues pruned to eliminate duplicates Z: 6 5.556 1.362 0.481 0.659 1.000 0.400 O 1.063 Z: 6 3.541 1.689 0.306 0.216 0.800 0.600 CB 1.253 Z: 6 2.323 1.362 0.290 0.299 0.800 0.600 O 0.925 Z: 10 4.723 1.548 0.498 0.316 0.667 0.333 CB 1.248 Z: 7 2.884 1.408 0.477 0.355 0.667 0.333 CB 0.994 Z: 8 3.205 1.210 0.405 0.302 0.857 0.286 CA 1.036 Z: 8 10.284 1.826 0.531 0.665 1.000 0.714 CB 1.194 4 residues pruned to eliminate duplicates 7 1.901 1.369 0.366 0.168 0.667 0.333 O 0.931 ? Z: 11 6.611 1.713 0.419 0.399 0.900 0.500 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 4.908 1.713 0.528 0.475 0.667 0.333 N 1.178 Z: 7 3.500 1.504 0.685 0.241 0.833 0.333 CB 0.913 Z: 10 9.460 1.641 0.461 0.636 1.000 0.667 CB 1.158 6 residues pruned to eliminate duplicates Z: 8 7.037 1.722 0.472 0.509 1.000 0.714 CB 1.039 8 residues pruned to eliminate duplicates 6 1.960 1.397 0.666 0.202 0.600 0.200 N 0.894 ? Z: 7 2.857 1.473 0.458 0.263 0.833 0.333 N 0.853 Z: 8 5.751 1.777 0.456 0.490 0.714 0.571 CB 1.188 Z: 6 9.515 1.684 0.950 0.504 1.000 0.600 CB 1.290 6 residues pruned to eliminate duplicates Z: 7 7.025 1.950 0.304 0.573 0.833 0.333 CB 1.261 Z: 8 3.522 1.388 0.689 0.364 0.714 0.429 N 0.921 Z: 6 2.566 1.633 0.370 0.298 0.600 0.400 N 1.072 Z: 14 3.117 1.389 0.191 0.196 0.769 0.385 CB 0.977 Z: 12 3.261 1.576 0.307 0.303 0.818 0.455 CB 0.727 Z: 14 5.067 1.764 0.181 0.211 0.923 0.462 CB 1.028 14 residues pruned to eliminate duplicates Z: 9 4.139 1.451 0.464 0.468 0.625 0.500 N 1.139 6 1.859 1.543 0.027 0.436 0.800 0.400 N 0.700 ? Z: 9 5.311 1.544 0.434 0.428 0.875 0.625 CB 1.044 5 residues pruned to eliminate duplicates Z: 7 4.855 1.579 0.364 0.464 0.833 0.500 CB 1.146 6 1.819 1.527 0.446 0.466 0.600 0.600 N 0.636 ? Z: 10 3.175 1.440 0.405 0.357 0.778 0.667 CB 0.785 Z: 11 4.933 1.613 0.115 0.540 0.900 0.700 CB 0.926 Z: 6 4.462 1.613 0.971 0.313 0.800 0.400 N 0.965 Z: 11 5.089 1.859 0.192 0.314 0.800 0.600 CB 1.116 22 residues pruned to eliminate duplicates 6 0.897 1.329 0.200 0.353 0.600 0.600 CB 0.491 ? Z: 6 2.669 1.461 0.243 0.287 0.800 0.600 CB 1.043 6 1.595 1.142 0.191 0.386 1.000 0.600 CA 0.591 ? 6 1.957 1.155 0.480 0.492 0.800 0.400 C 0.645 ? Z: 6 2.032 1.320 -0.013 0.287 0.800 0.400 CB 1.108 Z: 9 2.224 1.778 0.091 0.467 0.750 0.500 CB 0.559 Z: 10 2.791 1.378 0.637 0.321 0.556 0.333 CB 0.903 Z: 21 5.678 1.616 0.393 0.337 0.750 0.350 CB 0.898 23 residues pruned to eliminate duplicates 6 1.999 1.330 0.169 0.300 0.800 0.600 CB 0.899 ? Z: 10 3.977 1.596 0.353 0.279 0.667 0.222 CA 1.182 Z: 6 3.563 1.212 0.749 0.357 1.000 0.600 N 0.878 Z: 9 4.356 1.450 0.730 0.382 0.625 0.500 CB 1.114 Z: 7 5.287 1.678 0.114 0.667 1.000 0.667 CB 0.989 7 residues pruned to eliminate duplicates Z: 6 2.536 1.726 0.223 0.412 0.800 0.800 CB 0.737 6 residues pruned to eliminate duplicates Z: 6 3.608 1.509 0.342 0.400 0.800 0.600 CB 1.107 9 1.947 1.299 0.606 0.187 0.625 0.375 CB 0.768 ? Z: 7 2.668 1.530 0.653 0.292 0.667 0.500 CB 0.816 Z: 6 3.422 1.338 0.473 0.548 0.800 0.400 CB 0.926 Z: 6 3.245 1.254 0.291 0.576 0.800 0.600 CB 1.042 Z: 6 6.034 1.532 0.384 0.657 1.000 0.800 N 1.100 Z: 11 8.093 1.735 0.467 0.423 0.800 0.700 N 1.362 11 residues pruned to eliminate duplicates Z: 8 4.660 1.450 0.586 0.271 0.857 0.429 CB 1.159 Z: 9 3.768 1.149 0.215 0.685 0.875 0.875 CA 0.920 Z: 11 3.276 1.166 0.717 0.286 0.800 0.200 N 0.823 Z: 6 3.287 1.073 0.718 0.633 1.000 0.800 N 0.704 Z: 8 2.841 1.440 0.232 0.398 0.714 0.429 CB 0.943 Z: 7 3.467 1.204 0.459 0.465 0.833 0.500 CB 1.002 Z: 9 4.648 1.514 0.301 0.394 0.875 0.500 CB 1.067 Using tripeptides from previous cycle as seeds Z: 6 2.586 1.458 0.705 0.363 0.800 0.400 CA 0.674 6 residues pruned to eliminate duplicates Z: 8 4.615 1.583 0.418 0.461 0.857 0.714 CB 0.943 8 residues pruned to eliminate duplicates Z: 11 5.994 1.616 0.423 0.423 0.800 0.400 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 3.512 1.527 0.732 0.335 0.600 0.600 N 1.186 Z: 6 3.501 1.372 0.519 0.341 0.800 0.200 O 1.116 Z: 6 2.001 1.320 0.280 0.380 0.600 0.000 CA 1.003 6 residues pruned to eliminate duplicates Z: 9 4.813 1.720 0.306 0.443 0.875 0.625 CB 0.918 Z: 6 4.682 1.762 0.738 0.413 0.800 0.400 O 0.936 Z: 6 4.012 1.417 0.280 0.478 1.000 1.000 CB 1.011 Z: 7 8.952 1.572 0.953 0.725 0.833 0.500 CB 1.166 12 residues pruned to eliminate duplicates Z: 6 8.606 1.756 0.411 0.829 1.000 0.600 N 1.170 6 residues pruned to eliminate duplicates Z: 7 4.446 1.628 -0.113 0.468 1.000 0.333 CB 1.298 9 residues pruned to eliminate duplicates Z: 6 2.113 1.504 0.432 0.136 0.600 0.400 CA 1.149 6 residues pruned to eliminate duplicates Z: 15 6.251 1.641 0.362 0.354 0.786 0.286 CB 1.114 11 residues pruned to eliminate duplicates Z: 6 5.350 1.580 0.917 0.276 0.800 0.400 CA 1.273 Z: 7 6.868 1.894 0.615 0.488 0.667 0.667 N 1.391 6 residues pruned to eliminate duplicates Z: 6 6.159 1.726 0.303 0.584 0.800 0.600 O 1.413 6 residues pruned to eliminate duplicates Z: 6 9.064 1.584 0.564 0.727 1.000 0.400 CA 1.334 7 residues pruned to eliminate duplicates 6 1.007 1.697 0.099 0.285 0.600 0.600 CB 0.513 ? Z: 7 5.736 1.453 0.686 0.435 1.000 0.667 N 1.022 8 residues pruned to eliminate duplicates Z: 6 3.808 1.755 0.606 0.260 0.600 0.600 N 1.326 6 residues pruned to eliminate duplicates Z: 6 5.016 1.760 0.485 0.369 0.800 0.400 CB 1.235 5 residues pruned to eliminate duplicates Z: 7 3.395 1.236 0.729 0.375 1.000 0.000 N 0.741 7 residues pruned to eliminate duplicates Z: 13 10.358 1.925 0.575 0.337 0.833 0.333 CB 1.413 13 residues pruned to eliminate duplicates Z: 6 3.266 1.344 0.931 0.502 0.800 0.800 CB 0.702 Z: 6 4.740 1.317 0.664 0.786 0.800 0.800 N 0.940 Z: 6 4.448 1.425 1.022 0.337 0.800 0.400 CA 1.031 Z: 7 2.670 1.706 0.183 0.253 0.833 0.667 CB 0.861 Z: 6 3.802 1.529 0.359 0.375 0.800 0.600 N 1.170 Z: 6 10.464 2.087 0.774 0.485 1.000 1.000 CB 1.283 Z: 6 7.631 1.722 0.881 0.411 1.000 1.000 N 1.157 6 residues pruned to eliminate duplicates Z: 11 9.922 1.835 0.344 0.482 1.000 0.700 CB 1.295 20 residues pruned to eliminate duplicates Z: 6 2.586 1.531 0.363 0.236 0.600 0.200 CA 1.254 5 residues pruned to eliminate duplicates Z: 10 3.564 1.325 0.361 0.529 0.889 0.556 CB 0.720 10 residues pruned to eliminate duplicates Z: 7 5.654 1.709 0.392 0.539 0.833 0.500 CB 1.121 9 residues pruned to eliminate duplicates Z: 6 4.245 1.576 0.111 0.620 0.800 0.400 N 1.211 Z: 7 9.314 1.633 0.450 0.758 1.000 0.333 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 7.558 1.756 0.330 0.568 0.875 0.250 CB 1.225 9 residues pruned to eliminate duplicates Z: 11 11.743 1.520 0.836 0.577 1.000 0.600 CB 1.236 8 residues pruned to eliminate duplicates Z: 9 8.675 1.716 0.545 0.569 0.750 0.625 N 1.443 9 residues pruned to eliminate duplicates Z: 10 10.037 1.748 0.791 0.390 0.889 0.556 CB 1.351 10 residues pruned to eliminate duplicates Z: 12 8.120 1.613 0.680 0.394 0.909 0.636 N 1.112 12 residues pruned to eliminate duplicates Z: 10 7.650 1.603 0.646 0.432 0.889 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 8 4.452 1.557 0.690 0.236 0.714 0.429 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 3.001 1.450 0.605 0.302 0.714 0.429 CB 0.850 8 residues pruned to eliminate duplicates Z: 16 12.981 1.920 0.220 0.671 1.000 0.733 CB 1.222 15 residues pruned to eliminate duplicates Z: 6 4.170 1.369 0.600 0.492 1.000 0.800 CB 0.859 6 residues pruned to eliminate duplicates Z: 6 6.342 1.850 0.552 0.804 0.800 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 16 7.176 1.849 0.251 0.514 0.800 0.467 CB 0.988 16 residues pruned to eliminate duplicates Z: 18 9.638 1.796 0.461 0.454 0.882 0.529 CB 1.058 18 residues pruned to eliminate duplicates Z: 19 9.512 1.744 0.198 0.480 0.889 0.444 CB 1.231 19 residues pruned to eliminate duplicates Z: 15 12.571 1.892 0.354 0.498 1.000 0.571 CB 1.313 16 residues pruned to eliminate duplicates Z: 6 3.605 1.673 0.543 0.367 0.600 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 17 9.886 1.820 0.478 0.427 0.875 0.500 CB 1.133 17 residues pruned to eliminate duplicates Z: 17 13.268 1.894 0.318 0.579 0.938 0.750 CB 1.314 17 residues pruned to eliminate duplicates Z: 6 2.938 1.298 0.710 0.423 1.000 0.400 N 0.641 6 1.405 1.291 0.559 0.225 1.000 0.400 N 0.431 ? Z: 6 2.921 1.334 0.217 0.589 0.800 0.600 CB 0.924 Z: 7 3.437 1.462 0.819 0.325 0.667 0.333 CB 0.959 Z: 8 6.834 1.535 0.525 0.498 0.857 0.429 CB 1.290 8 residues pruned to eliminate duplicates Z: 13 6.607 1.964 0.312 0.388 0.750 0.500 CB 1.112 13 residues pruned to eliminate duplicates Z: 15 6.484 1.818 0.372 0.404 0.714 0.429 CB 1.076 15 residues pruned to eliminate duplicates Z: 14 8.869 1.964 0.531 0.446 0.692 0.385 CB 1.249 19 residues pruned to eliminate duplicates Z: 6 7.944 1.663 0.758 0.609 1.000 0.600 CB 1.096 4 residues pruned to eliminate duplicates Z: 15 8.723 1.669 0.465 0.706 0.857 0.571 CB 0.923 12 residues pruned to eliminate duplicates Z: 11 15.025 1.933 0.345 0.898 1.000 0.800 CB 1.307 11 residues pruned to eliminate duplicates Z: 9 14.823 1.882 0.885 0.579 1.000 0.500 N 1.369 9 residues pruned to eliminate duplicates Z: 6 4.626 1.741 0.413 0.618 0.800 0.200 CB 0.939 6 residues pruned to eliminate duplicates Z: 7 7.824 1.886 0.363 0.874 1.000 0.500 CB 0.905 7 residues pruned to eliminate duplicates Z: 10 14.578 2.081 0.590 0.809 1.000 0.889 CB 1.122 10 residues pruned to eliminate duplicates Z: 12 9.272 1.798 0.532 0.665 1.000 0.636 CB 0.871 12 residues pruned to eliminate duplicates Z: 12 14.573 1.845 0.901 0.732 0.909 0.909 CB 1.118 12 residues pruned to eliminate duplicates Z: 11 9.083 1.869 0.813 0.670 1.000 0.700 CB 0.724 11 residues pruned to eliminate duplicates Z: 12 15.710 2.024 0.575 0.791 1.000 0.545 CB 1.151 12 residues pruned to eliminate duplicates Z: 6 7.179 1.800 0.530 0.317 1.000 0.600 CA 1.427 6 residues pruned to eliminate duplicates Z: 18 10.046 1.829 0.247 0.420 0.882 0.412 CB 1.315 17 residues pruned to eliminate duplicates Z: 7 2.607 1.278 0.704 0.383 0.833 0.333 O 0.664 7 residues pruned to eliminate duplicates Z: 18 10.049 1.950 0.277 0.371 0.824 0.471 CB 1.364 15 residues pruned to eliminate duplicates Z: 6 3.000 1.732 0.122 0.273 0.800 0.800 CB 1.116 6 residues pruned to eliminate duplicates Z: 6 4.554 1.612 0.507 0.580 0.800 0.400 CB 0.971 Z: 6 5.361 1.252 0.599 0.756 1.000 0.800 O 0.953 6 residues pruned to eliminate duplicates Z: 10 4.879 1.415 0.418 0.507 0.889 0.333 CB 0.906 10 residues pruned to eliminate duplicates Z: 7 7.344 1.484 0.507 0.723 0.833 0.667 N 1.316 7 residues pruned to eliminate duplicates Z: 9 11.015 1.524 0.489 0.857 1.000 0.500 CB 1.264 18 residues pruned to eliminate duplicates Z: 7 10.603 1.491 0.898 0.871 1.000 0.833 CB 1.116 8 residues pruned to eliminate duplicates Z: 6 5.279 1.712 0.151 0.558 1.000 0.400 N 1.133 Z: 6 6.152 1.697 0.654 0.530 0.800 0.200 N 1.190 6 residues pruned to eliminate duplicates Z: 6 5.803 1.534 1.186 0.408 0.800 0.800 N 1.066 6 residues pruned to eliminate duplicates Z: 16 11.704 1.832 0.464 0.565 0.933 0.467 CB 1.134 28 residues pruned to eliminate duplicates Z: 6 2.982 1.439 0.952 0.431 0.600 0.200 CB 0.850 6 residues pruned to eliminate duplicates Z: 7 3.537 1.714 -0.281 0.617 1.000 0.667 N 1.049 Z: 6 5.250 1.940 -0.183 0.750 1.000 0.200 N 1.185 7 residues pruned to eliminate duplicates Z: 7 3.215 1.273 0.322 0.479 0.833 0.667 N 0.956 7 residues pruned to eliminate duplicates Z: 10 7.565 1.823 0.059 0.398 1.000 0.667 O 1.454 10 residues pruned to eliminate duplicates Z: 6 2.746 1.389 0.135 0.369 0.800 0.400 CA 1.120 Z: 7 6.435 1.773 0.139 0.448 1.000 1.000 CB 1.372 13 residues pruned to eliminate duplicates Z: 6 3.443 1.581 0.173 0.473 1.000 0.800 CB 0.853 6 residues pruned to eliminate duplicates Z: 20 8.558 2.011 0.136 0.228 0.895 0.684 CB 1.321 20 residues pruned to eliminate duplicates Z: 19 7.805 1.919 0.416 0.301 0.722 0.500 CB 1.170 19 residues pruned to eliminate duplicates Z: 9 5.698 2.102 0.087 0.277 0.875 0.375 CB 1.297 9 residues pruned to eliminate duplicates Z: 15 7.936 1.885 0.261 0.243 0.929 0.500 CB 1.294 15 residues pruned to eliminate duplicates Z: 10 7.092 2.094 0.260 0.256 0.889 0.333 CB 1.334 10 residues pruned to eliminate duplicates Z: 18 6.415 1.851 0.347 0.191 0.706 0.294 CB 1.280 18 residues pruned to eliminate duplicates Z: 9 5.537 1.761 0.347 0.249 1.000 0.500 CB 1.102 9 residues pruned to eliminate duplicates Z: 12 6.796 1.892 0.381 0.289 0.818 0.455 CB 1.215 12 residues pruned to eliminate duplicates Z: 8 6.478 1.750 0.512 0.533 0.857 0.571 N 1.046 8 residues pruned to eliminate duplicates Z: 6 7.378 1.731 0.560 0.791 1.000 0.800 CB 0.947 6 residues pruned to eliminate duplicates Z: 8 8.320 1.751 0.875 0.683 0.857 0.571 N 0.944 Z: 10 6.626 1.605 0.736 0.803 0.889 0.667 CB 0.684 24 residues pruned to eliminate duplicates Z: 11 9.751 1.557 1.267 0.779 1.000 0.700 CB 0.683 12 residues pruned to eliminate duplicates Z: 9 9.750 1.643 1.111 0.832 1.000 0.875 CB 0.746 9 residues pruned to eliminate duplicates Z: 10 7.923 1.700 1.349 0.764 0.889 0.667 CB 0.588 10 residues pruned to eliminate duplicates Z: 10 8.523 1.668 1.354 0.765 0.889 0.667 CB 0.644 10 residues pruned to eliminate duplicates Z: 8 7.914 1.933 0.472 0.498 0.857 0.714 N 1.229 14 residues pruned to eliminate duplicates Z: 12 9.914 1.744 0.491 0.696 0.909 0.818 N 1.058 12 residues pruned to eliminate duplicates Z: 8 9.967 1.936 0.401 0.726 0.857 0.286 CB 1.322 8 residues pruned to eliminate duplicates Z: 12 9.981 1.876 0.397 0.592 0.818 0.636 N 1.285 12 residues pruned to eliminate duplicates Z: 11 12.399 1.885 0.231 0.816 0.900 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 12 12.793 1.790 0.601 0.698 0.909 0.636 N 1.236 11 residues pruned to eliminate duplicates Z: 12 13.139 1.891 0.608 0.709 0.818 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 11 12.130 1.843 0.458 0.765 0.900 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 7 5.174 1.466 0.567 0.372 1.000 0.500 CB 1.054 5 residues pruned to eliminate duplicates Z: 7 5.323 1.511 0.135 0.733 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 11 4.312 1.613 0.181 0.463 0.700 0.300 N 1.062 15 residues pruned to eliminate duplicates Z: 6 3.743 1.689 -0.104 0.780 0.800 0.600 O 1.081 6 residues pruned to eliminate duplicates Z: 11 5.697 1.784 0.653 0.340 0.600 0.300 CB 1.212 11 residues pruned to eliminate duplicates Z: 11 7.084 1.849 0.124 0.536 0.900 0.500 CB 1.156 11 residues pruned to eliminate duplicates Z: 11 9.670 1.849 0.569 0.558 0.900 0.700 CB 1.108 16 residues pruned to eliminate duplicates Z: 11 10.253 1.832 0.260 0.601 1.000 0.400 CB 1.276 11 residues pruned to eliminate duplicates Z: 7 5.085 1.898 0.313 0.356 0.833 0.333 CB 1.168 19 residues pruned to eliminate duplicates Z: 11 5.453 1.850 0.470 0.320 0.900 0.300 CB 0.859 11 residues pruned to eliminate duplicates Z: 10 6.613 1.933 0.343 0.315 1.000 0.778 CB 1.042 10 residues pruned to eliminate duplicates Z: 13 5.999 1.918 0.559 0.357 0.667 0.583 CB 1.014 13 residues pruned to eliminate duplicates Z: 10 3.728 1.748 0.690 0.209 0.556 0.333 CB 1.069 Z: 9 8.196 1.761 0.533 0.531 0.750 0.500 CB 1.389 8 residues pruned to eliminate duplicates Z: 6 2.501 1.646 0.678 0.268 0.400 0.200 O 1.319 6 residues pruned to eliminate duplicates Z: 18 6.999 1.873 0.648 0.244 0.765 0.353 CB 0.967 10 residues pruned to eliminate duplicates Z: 6 4.289 1.422 1.003 0.684 0.800 0.400 N 0.711 Z: 6 4.049 1.521 0.299 0.835 0.800 0.400 CB 0.858 Z: 6 9.995 1.798 0.466 0.576 1.000 0.400 CB 1.575 14 residues pruned to eliminate duplicates Z: 6 4.485 1.414 0.779 0.360 0.800 0.800 CA 1.160 Z: 6 2.200 1.719 0.181 0.482 0.600 0.400 CB 0.823 6 residues pruned to eliminate duplicates Z: 7 7.413 1.869 0.392 0.399 1.000 0.500 CB 1.293 7 residues pruned to eliminate duplicates 440 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 12 E: 7 F: 10 G: 6 H: 6 I: 16 J: 11 K: 6 L: 7 M: 8 N: 10 O: 6 P: 7 Q: 9 R: 6 S: 7 T: 10 U: 9 V: 6 W: 9 X: 6 Y: 6 Z: 14 Z: 6 Z: 11 Z: 9 Z: 11 Z: 17 Z: 18 Z: 17 Z: 15 Z: 9 Z: 16 Z: 6 Z: 9 Z: 12 Z: 11 Z: 6 Z: 7 Z: 10 Z: 16 Z: 9 Z: 9 CC for partial structure against native data = 11.34 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.483, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.665 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.677 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.685 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.695 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.704 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6310 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1116 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.112 1.819 0.848 0.245 0.667 0.333 CB 1.006 B: 11 10.676 1.967 0.458 0.488 0.900 0.900 CB 1.323 C: 6 2.660 1.683 0.341 0.394 1.000 0.600 CB 0.590 D: 9 6.109 1.976 0.310 0.340 0.750 0.500 CB 1.325 E: 6 9.108 2.025 0.557 0.701 1.000 0.600 CB 1.076 F: 9 8.808 1.773 0.627 0.460 0.750 0.625 CB 1.500 8 residues pruned to eliminate duplicates G: 11 13.296 1.991 0.416 0.898 1.000 1.000 CB 1.067 H: 12 23.074 2.040 1.183 0.823 0.818 0.636 CB 1.443 11 residues pruned to eliminate duplicates I: 12 10.776 1.868 0.519 0.356 0.818 0.364 CB 1.635 J: 6 7.761 2.098 0.198 0.749 1.000 0.600 CB 1.106 K: 8 5.946 1.997 0.363 0.322 0.714 0.571 CB 1.406 8 residues pruned to eliminate duplicates L: 7 5.176 1.578 0.353 0.492 0.833 0.500 CB 1.197 M: 6 4.279 1.648 0.357 0.541 1.000 0.800 CB 0.823 N: 7 4.643 1.816 0.726 0.278 0.667 0.333 CB 1.166 O: 8 10.319 1.878 0.687 0.621 1.000 0.571 CB 1.099 7 residues pruned to eliminate duplicates P: 9 2.525 1.496 0.146 0.164 0.750 0.375 CB 1.045 Q: 12 20.074 1.882 0.540 0.894 1.000 1.000 CB 1.498 R: 6 8.772 1.794 0.575 0.711 1.000 0.400 N 1.146 S: 6 6.904 1.732 0.530 0.648 0.800 0.600 CB 1.269 7 residues pruned to eliminate duplicates T: 8 7.493 1.611 0.116 0.885 1.000 0.857 N 1.137 U: 6 9.879 1.938 0.353 0.773 1.000 0.800 CB 1.323 V: 6 4.850 1.627 0.226 0.515 1.000 0.600 CB 1.070 W: 10 3.511 1.803 -0.172 0.716 1.000 1.000 CB 0.645 X: 8 4.498 1.849 0.207 0.496 0.571 0.429 CB 1.338 Y: 13 14.355 1.777 0.335 0.857 0.917 0.667 N 1.404 13 residues pruned to eliminate duplicates Z: 6 6.360 1.703 0.513 0.566 1.000 0.600 N 1.036 Z: 17 10.017 1.813 0.309 0.467 0.938 0.562 CB 1.164 Z: 6 4.634 1.860 0.324 0.535 1.000 0.800 CB 0.813 Z: 7 5.385 1.863 0.274 0.525 0.667 0.667 N 1.356 Z: 14 12.203 1.856 0.592 0.534 0.923 0.692 CB 1.201 12 residues pruned to eliminate duplicates Z: 6 5.328 1.415 1.107 0.709 0.800 0.600 CB 0.826 Z: 7 5.949 1.772 0.323 0.585 0.833 0.667 CB 1.146 Z: 11 18.508 1.934 0.455 0.861 1.000 1.000 N 1.528 12 residues pruned to eliminate duplicates Z: 9 5.656 1.700 0.190 0.370 1.000 0.250 CB 1.136 7 residues pruned to eliminate duplicates Z: 10 4.078 1.584 0.568 0.327 0.778 0.667 CB 0.851 Z: 6 6.938 2.235 0.022 0.565 1.000 0.200 CB 1.275 Z: 6 3.240 1.507 0.362 0.492 0.800 0.400 CB 0.889 Z: 12 11.713 1.875 0.142 0.830 0.909 0.909 CB 1.365 12 residues pruned to eliminate duplicates Z: 8 3.673 1.613 0.257 0.519 0.571 0.571 CB 1.176 Z: 9 3.732 1.918 0.131 0.357 0.625 0.250 CB 1.135 7 1.517 1.450 0.325 0.332 0.667 0.500 CB 0.581 ? Z: 6 8.097 1.556 0.572 0.642 1.000 0.600 CA 1.297 7 residues pruned to eliminate duplicates 6 1.869 1.417 0.433 0.388 0.800 0.400 CB 0.580 ? Z: 8 8.602 1.941 0.250 0.529 0.857 0.571 N 1.520 Z: 17 13.217 1.890 0.538 0.421 0.812 0.500 CB 1.520 14 residues pruned to eliminate duplicates Z: 6 4.572 1.592 0.097 0.576 0.800 0.600 CB 1.359 Z: 8 4.482 1.754 0.251 0.463 0.714 0.571 N 1.122 Z: 14 6.015 1.841 0.114 0.358 0.769 0.538 CB 1.233 Z: 6 8.280 1.697 0.581 0.879 1.000 1.000 N 1.001 Z: 8 8.683 1.408 0.942 0.698 0.857 0.714 N 1.168 Z: 7 12.163 1.797 0.859 0.661 1.000 0.833 CB 1.280 Z: 8 16.312 2.178 0.345 0.896 1.000 1.000 CB 1.509 8 residues pruned to eliminate duplicates Z: 14 8.284 1.855 0.194 0.337 0.846 0.538 CB 1.464 14 residues pruned to eliminate duplicates Z: 6 2.325 1.335 0.281 0.455 0.800 0.400 CB 0.796 Z: 6 2.499 1.597 1.008 0.282 0.600 0.600 CB 0.743 Z: 6 4.036 1.644 0.085 0.685 0.800 0.400 CB 1.067 Z: 10 5.380 1.886 0.144 0.294 0.778 0.444 CB 1.346 8 residues pruned to eliminate duplicates Z: 10 9.768 1.768 0.725 0.483 0.889 0.667 CB 1.223 8 residues pruned to eliminate duplicates Z: 7 7.326 1.773 0.703 0.762 1.000 0.667 CB 0.785 Z: 6 2.998 1.418 0.598 0.302 0.800 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 8 5.037 1.609 0.204 0.473 0.857 0.286 CB 1.179 Z: 10 3.907 1.450 0.467 0.331 0.778 0.556 CB 0.947 Z: 7 4.827 1.771 0.428 0.348 0.833 0.667 CB 1.103 Z: 6 4.426 1.653 0.485 0.403 1.000 0.400 CB 0.893 Z: 9 8.953 1.970 0.445 0.588 0.875 0.500 CB 1.169 Z: 12 10.556 1.788 0.426 0.481 0.818 0.273 CB 1.556 9 residues pruned to eliminate duplicates Z: 11 6.468 1.872 0.852 0.424 0.500 0.400 CB 1.277 10 residues pruned to eliminate duplicates Z: 8 7.264 1.732 0.759 0.564 0.857 0.571 N 0.988 10 residues pruned to eliminate duplicates Z: 7 5.908 2.044 0.101 0.445 0.833 0.333 CB 1.361 7 residues pruned to eliminate duplicates Z: 6 4.462 1.309 0.502 0.785 1.000 0.400 CB 0.790 Z: 17 5.165 1.497 0.364 0.355 0.750 0.500 CB 0.986 Z: 11 13.968 1.916 0.270 0.885 1.000 0.800 CB 1.311 10 residues pruned to eliminate duplicates Z: 6 3.425 1.699 0.427 0.518 0.800 0.600 CB 0.776 Z: 13 18.126 1.770 0.488 0.887 1.000 0.833 CB 1.432 13 residues pruned to eliminate duplicates Z: 8 3.485 1.432 0.658 0.346 0.714 0.571 N 0.918 Z: 9 3.599 1.760 0.647 0.277 0.625 0.375 CB 0.905 Z: 9 8.926 1.812 0.689 0.895 1.000 0.750 CB 0.739 15 residues pruned to eliminate duplicates Z: 10 4.158 1.531 0.262 0.416 0.889 0.444 CB 0.881 10 residues pruned to eliminate duplicates Z: 11 4.581 1.656 0.611 0.257 0.700 0.300 CB 1.024 Z: 6 4.578 1.436 0.425 0.638 0.800 0.800 N 1.099 Z: 6 3.625 1.437 1.014 0.299 0.800 0.800 CB 0.876 Z: 6 2.762 1.356 0.305 0.542 0.800 0.800 CA 0.838 6 residues pruned to eliminate duplicates Z: 8 7.351 1.683 0.471 0.631 0.857 0.714 CB 1.158 Z: 6 7.943 1.702 0.519 0.548 1.000 0.800 N 1.311 Z: 6 2.012 1.527 0.207 0.299 0.800 0.400 CB 0.763 Z: 10 5.332 1.812 0.278 0.462 0.889 0.556 CB 0.897 10 residues pruned to eliminate duplicates Z: 11 5.765 1.758 0.586 0.248 0.700 0.300 N 1.249 11 residues pruned to eliminate duplicates Z: 6 3.399 1.697 0.181 0.369 0.800 0.400 CB 1.091 Z: 12 16.956 1.837 0.389 0.806 1.000 0.727 N 1.534 12 residues pruned to eliminate duplicates Z: 18 9.705 1.677 0.467 0.481 0.941 0.471 CB 1.037 18 residues pruned to eliminate duplicates Z: 6 3.443 1.371 0.483 0.298 0.800 0.600 CB 1.186 Z: 14 4.792 1.757 0.647 0.314 0.692 0.538 CB 0.815 14 residues pruned to eliminate duplicates Z: 12 15.627 1.840 0.219 0.881 1.000 0.909 N 1.521 12 residues pruned to eliminate duplicates Z: 12 16.520 1.835 0.343 0.893 1.000 0.818 CB 1.451 12 residues pruned to eliminate duplicates Z: 8 5.575 1.586 0.391 0.576 0.857 0.429 CB 1.036 6 1.768 1.281 0.240 0.291 0.800 0.600 CB 0.787 ? Z: 6 2.344 1.865 0.336 0.258 0.800 0.600 CB 0.694 Z: 15 6.451 1.799 0.357 0.387 0.714 0.357 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 2.932 1.662 0.137 0.602 0.800 0.600 N 0.787 Z: 6 5.223 1.921 0.082 0.619 0.800 0.400 CB 1.255 Z: 10 4.350 1.408 0.420 0.476 0.889 0.667 N 0.835 Z: 11 7.069 1.650 0.291 0.526 0.900 0.700 CB 1.136 Z: 12 15.337 1.777 0.387 0.802 1.000 0.727 O 1.440 12 residues pruned to eliminate duplicates Z: 8 2.113 1.417 0.271 0.204 0.714 0.429 CB 0.883 Z: 8 4.145 1.621 0.254 0.440 0.714 0.286 CB 1.148 Z: 10 3.281 1.574 0.162 0.277 0.778 0.222 CB 0.989 Z: 10 6.694 1.954 0.029 0.402 0.889 0.556 CB 1.384 10 residues pruned to eliminate duplicates Z: 6 7.140 1.611 0.582 0.585 1.000 0.800 CB 1.155 9 residues pruned to eliminate duplicates Z: 7 4.577 1.758 0.139 0.370 1.000 0.833 CB 1.072 7 residues pruned to eliminate duplicates Z: 8 6.273 1.793 0.227 0.688 0.857 0.857 CB 1.059 10 residues pruned to eliminate duplicates Z: 7 7.609 1.667 0.409 0.641 1.000 0.500 CB 1.158 13 residues pruned to eliminate duplicates Z: 19 6.165 1.640 0.216 0.327 0.889 0.389 CB 0.992 19 residues pruned to eliminate duplicates Z: 9 6.038 1.750 0.793 0.842 1.000 0.750 CB 0.507 Z: 6 3.844 1.634 0.010 0.642 1.000 0.800 CB 0.912 6 residues pruned to eliminate duplicates Z: 7 4.368 1.551 0.133 0.497 0.833 0.500 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 2.397 1.644 0.394 0.382 0.600 0.400 N 0.883 Z: 6 7.464 1.955 0.332 0.624 1.000 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 9 6.107 1.860 0.300 0.459 0.875 0.375 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 6.433 1.534 0.521 0.470 1.000 0.500 CB 1.160 Z: 7 5.044 1.975 -0.286 0.704 1.000 0.833 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 4.119 1.687 0.189 0.609 0.800 0.600 CB 1.036 Z: 6 2.484 1.471 0.598 0.275 0.600 0.600 N 1.016 Z: 6 4.950 1.506 0.758 0.535 0.800 0.400 CB 1.010 Z: 12 3.635 1.429 0.182 0.432 0.818 0.273 CB 0.850 9 residues pruned to eliminate duplicates Z: 7 2.603 1.305 0.644 0.380 0.833 0.500 N 0.675 Z: 6 2.969 1.073 0.724 0.679 1.000 0.800 CB 0.609 Z: 7 6.710 1.825 1.203 0.801 0.833 0.667 CB 0.628 7 residues pruned to eliminate duplicates 8 1.472 1.431 0.150 0.254 0.714 0.429 CB 0.628 ? Z: 6 6.859 1.440 1.001 0.576 1.000 0.600 CB 0.989 Z: 6 4.097 1.667 0.330 0.295 0.800 0.400 N 1.299 6 residues pruned to eliminate duplicates Z: 12 7.395 1.705 0.571 0.343 0.909 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 7 8.556 1.780 0.592 0.613 1.000 0.667 CB 1.108 Z: 8 3.109 1.251 0.508 0.455 0.857 0.429 CB 0.761 Z: 8 7.398 1.769 0.376 0.471 1.000 0.429 CB 1.184 Z: 11 3.964 1.683 0.111 0.248 0.600 0.300 CB 1.493 Z: 11 11.149 1.663 0.485 0.827 0.900 0.700 CB 1.196 8 residues pruned to eliminate duplicates Z: 14 11.145 1.941 0.252 0.610 0.846 0.538 CB 1.354 16 residues pruned to eliminate duplicates Z: 8 4.234 1.361 0.801 0.338 0.857 0.429 CB 0.909 Z: 8 2.942 1.444 0.806 0.248 0.571 0.286 CB 0.997 Z: 8 3.744 1.752 0.100 0.276 0.857 0.857 CB 1.103 Z: 9 2.231 1.485 0.252 0.847 1.000 0.875 CB 0.315 9 residues pruned to eliminate duplicates Z: 12 9.257 1.717 0.729 0.523 0.909 0.545 CB 1.011 11 residues pruned to eliminate duplicates Z: 7 4.346 1.670 0.228 0.441 1.000 0.500 CB 0.919 Z: 6 6.411 1.421 0.790 0.557 1.000 0.600 CB 1.065 Z: 8 3.079 1.489 0.337 0.292 0.714 0.286 O 1.034 Z: 6 6.560 1.679 0.417 0.673 1.000 1.000 CB 1.052 Z: 6 5.640 1.727 0.156 0.609 1.000 0.600 O 1.139 Z: 6 4.996 1.798 0.333 0.724 1.000 0.800 CB 0.761 6 residues pruned to eliminate duplicates 6 1.790 1.370 0.246 0.368 1.000 0.600 CB 0.540 ? Z: 6 2.897 1.271 0.037 0.625 1.000 1.000 CB 0.874 Z: 9 4.871 1.922 0.219 0.525 0.750 0.500 CB 0.957 9 residues pruned to eliminate duplicates Z: 9 9.030 1.798 0.556 0.573 0.875 0.625 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 2.439 1.612 0.057 0.638 1.000 0.400 CB 0.563 6 residues pruned to eliminate duplicates Z: 6 2.746 1.376 0.336 0.504 0.800 0.400 N 0.832 Z: 6 3.141 1.418 0.265 0.533 1.000 0.800 CB 0.758 Z: 6 2.830 1.239 1.004 0.318 0.600 0.400 CB 1.039 Z: 11 6.761 1.778 0.098 0.671 1.000 0.700 CB 0.935 6 residues pruned to eliminate duplicates Z: 7 5.986 1.772 0.316 0.639 0.833 0.833 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 2.676 1.325 0.405 0.317 0.833 0.333 N 0.862 Z: 7 2.715 1.463 0.758 0.396 0.667 0.167 CB 0.721 Z: 7 3.246 1.440 0.353 0.452 0.833 0.833 CB 0.857 Z: 6 2.896 1.165 0.097 0.741 1.000 0.800 CB 0.817 Z: 12 5.887 1.552 0.854 0.270 0.818 0.455 CB 0.979 15 residues pruned to eliminate duplicates Z: 18 11.899 1.825 0.532 0.447 0.824 0.529 CB 1.323 21 residues pruned to eliminate duplicates Z: 6 2.362 1.643 0.238 0.312 0.600 0.400 CB 1.065 Z: 7 6.673 1.591 0.599 0.507 0.833 0.500 CB 1.276 Z: 6 3.196 1.311 0.190 0.764 0.800 0.600 N 0.906 Z: 7 2.517 1.378 0.478 0.246 0.667 0.333 O 1.013 Z: 7 2.775 1.612 0.267 0.333 0.833 0.333 CB 0.799 Z: 6 4.264 1.430 0.345 0.533 0.800 0.400 O 1.200 Z: 6 3.965 1.497 0.365 0.541 0.800 0.600 CB 1.041 Z: 8 5.117 1.550 0.203 0.476 0.857 0.429 O 1.240 Z: 17 8.995 1.781 0.413 0.428 0.875 0.562 CB 1.101 17 residues pruned to eliminate duplicates Z: 10 3.535 1.512 0.307 0.433 0.778 0.667 CB 0.822 Z: 14 6.654 1.626 0.198 0.455 0.769 0.385 CA 1.289 12 residues pruned to eliminate duplicates Z: 7 2.367 1.167 0.501 0.398 0.833 0.667 CB 0.737 Z: 7 3.923 1.598 0.825 0.460 0.500 0.333 CB 1.145 Z: 8 2.282 1.264 0.289 0.484 0.857 0.571 CB 0.628 Z: 10 4.273 1.467 0.435 0.352 0.778 0.333 CB 1.021 7 1.826 1.448 0.456 0.486 0.833 0.500 N 0.430 ? Z: 7 4.375 1.294 0.677 0.269 1.000 0.667 CB 1.070 Z: 10 2.306 1.118 0.139 0.218 1.000 0.333 N 0.840 Z: 7 5.133 1.737 -0.014 0.619 0.833 0.667 CB 1.312 7 residues pruned to eliminate duplicates Z: 8 2.441 1.257 0.498 0.303 0.714 0.571 CB 0.854 Z: 8 2.828 1.177 1.014 0.365 0.571 0.429 C 0.912 Z: 6 2.221 1.335 0.542 0.496 0.600 0.400 N 0.808 Z: 9 3.363 1.451 0.332 0.366 0.875 0.500 CB 0.812 Z: 6 3.296 1.577 0.526 0.361 0.600 0.400 O 1.186 Z: 8 4.974 1.673 0.575 0.311 0.571 0.286 CA 1.539 Z: 17 8.882 1.675 0.558 0.393 0.875 0.688 CB 1.089 17 residues pruned to eliminate duplicates Z: 9 2.763 1.389 0.183 0.391 0.875 0.375 CB 0.763 9 residues pruned to eliminate duplicates Z: 7 2.078 1.219 -0.109 0.615 0.833 0.500 CA 0.840 Z: 8 3.875 1.556 0.212 0.431 0.857 0.571 CB 0.973 8 residues pruned to eliminate duplicates Z: 8 3.655 1.230 0.391 0.494 0.857 0.714 O 0.948 Z: 12 3.766 1.421 0.428 0.366 0.727 0.455 CB 0.888 Z: 9 6.011 1.641 0.850 0.216 0.750 0.375 CB 1.303 Z: 8 2.886 1.277 0.496 0.342 0.714 0.571 N 0.950 Z: 6 3.292 1.509 0.511 0.327 0.800 0.400 CB 0.976 6 1.921 1.248 0.753 0.446 0.800 0.800 O 0.519 ? Z: 10 4.808 1.652 0.137 0.537 0.889 0.667 CB 0.925 10 residues pruned to eliminate duplicates Z: 8 3.054 1.230 0.146 0.510 0.857 0.714 O 0.945 Z: 13 5.781 1.847 0.099 0.494 0.833 0.583 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 2.689 1.635 0.428 0.296 0.800 0.600 CB 0.809 Z: 6 5.717 1.602 0.324 0.579 1.000 0.800 CB 1.117 Z: 8 2.189 1.281 0.230 0.186 0.857 0.286 N 0.893 Z: 8 3.395 1.521 0.321 0.319 0.714 0.571 CB 1.093 9 1.796 1.351 0.259 0.336 0.625 0.250 N 0.714 ? Z: 6 6.259 1.412 0.336 0.767 1.000 0.800 CA 1.171 Z: 6 3.858 1.449 0.322 0.436 0.800 0.800 O 1.202 Z: 8 3.490 1.406 0.787 0.421 0.714 0.429 CB 0.798 Z: 6 2.842 1.274 0.275 0.252 1.000 0.400 CB 1.040 Z: 8 3.288 1.262 0.254 0.682 0.857 0.571 N 0.775 Z: 8 4.197 1.313 0.285 0.478 0.857 0.429 O 1.122 Z: 7 2.230 1.443 0.349 0.243 0.833 0.500 CB 0.756 Z: 7 2.185 1.617 0.494 0.357 0.667 0.667 CB 0.647 6 1.816 1.312 0.378 0.271 0.800 0.800 CB 0.729 ? Z: 7 2.477 1.793 0.254 0.321 0.500 0.500 CB 1.095 6 residues pruned to eliminate duplicates Z: 10 4.252 1.541 0.026 0.393 0.889 0.444 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 2.956 1.733 0.451 0.427 0.833 0.500 CB 0.621 Z: 14 3.067 1.319 0.221 0.298 0.615 0.154 CB 1.076 Using tripeptides from previous cycle as seeds Z: 6 6.942 1.762 1.167 0.408 0.800 0.400 CA 1.120 Z: 6 3.634 1.556 0.192 0.352 0.800 0.800 O 1.285 6 residues pruned to eliminate duplicates Z: 12 5.314 1.809 0.375 0.395 0.727 0.636 CB 0.990 6 residues pruned to eliminate duplicates Z: 7 3.023 1.577 -0.099 0.429 1.000 0.833 CB 0.935 Z: 6 2.580 1.359 0.411 0.458 1.000 0.600 N 0.628 Z: 6 3.349 1.563 0.499 0.467 0.800 0.800 N 0.826 6 residues pruned to eliminate duplicates Z: 10 6.499 1.625 0.223 0.705 1.000 0.667 CB 0.905 Z: 12 5.435 1.540 0.277 0.794 1.000 0.727 CB 0.644 10 residues pruned to eliminate duplicates Z: 10 6.377 1.631 0.303 0.823 0.889 0.889 CB 0.850 19 residues pruned to eliminate duplicates Z: 6 11.225 1.897 0.787 0.822 1.000 1.000 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 6.136 1.664 0.214 0.784 0.875 0.500 CB 0.956 9 residues pruned to eliminate duplicates Z: 7 6.155 1.687 0.746 0.596 0.667 0.333 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 9.081 1.718 0.491 0.720 1.000 0.500 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 2.544 1.669 0.053 0.283 0.800 0.400 O 1.034 6 residues pruned to eliminate duplicates Z: 6 8.002 1.948 0.322 0.426 1.000 0.800 O 1.502 7 residues pruned to eliminate duplicates Z: 6 3.280 1.295 0.757 0.404 0.800 0.000 CB 0.891 6 1.664 1.281 0.152 0.413 1.000 0.800 CB 0.552 ? Z: 7 3.501 1.484 0.094 0.507 1.000 0.833 CB 0.874 3 residues pruned to eliminate duplicates Z: 6 3.642 1.518 0.765 0.283 0.800 0.400 N 0.970 6 residues pruned to eliminate duplicates Z: 10 4.447 1.814 0.125 0.264 0.889 0.556 CB 1.069 10 residues pruned to eliminate duplicates Z: 11 5.923 1.640 0.244 0.376 1.000 0.300 CB 1.048 7 residues pruned to eliminate duplicates Z: 6 5.628 1.650 0.678 0.314 1.000 0.600 CB 1.117 6 residues pruned to eliminate duplicates Z: 10 5.011 1.605 0.094 0.378 1.000 0.333 CB 1.084 9 residues pruned to eliminate duplicates Z: 7 3.700 1.357 0.661 0.277 0.833 0.500 O 1.035 Z: 9 2.673 1.092 0.993 0.396 0.625 0.375 CB 0.775 6 residues pruned to eliminate duplicates Z: 8 3.000 1.390 0.295 0.465 0.714 0.429 N 0.914 Z: 6 2.211 1.093 0.549 0.497 0.800 0.600 N 0.732 Z: 7 2.532 1.458 0.359 0.279 0.833 0.500 CB 0.804 7 residues pruned to eliminate duplicates Z: 9 6.881 1.847 0.556 0.483 0.625 0.250 CB 1.377 9 residues pruned to eliminate duplicates Z: 12 11.202 1.898 0.465 0.512 0.818 0.364 N 1.468 12 residues pruned to eliminate duplicates Z: 12 9.521 1.942 0.397 0.445 0.727 0.364 CB 1.540 12 residues pruned to eliminate duplicates Z: 7 3.650 1.738 -0.153 0.351 0.833 0.500 CB 1.426 Z: 6 3.933 1.358 0.751 0.414 1.000 0.400 N 0.810 6 1.741 1.313 0.281 0.270 0.800 0.600 O 0.751 ? Z: 7 3.843 1.570 0.292 0.400 0.833 0.333 N 1.031 Z: 6 9.089 1.855 0.465 0.473 1.000 1.000 CB 1.537 4 residues pruned to eliminate duplicates Z: 6 3.938 1.314 0.311 0.458 1.000 0.800 N 1.068 Z: 6 7.001 1.599 0.721 0.465 1.000 0.800 O 1.179 Z: 6 4.636 1.633 0.336 0.267 1.000 0.600 CA 1.238 6 residues pruned to eliminate duplicates Z: 16 15.369 1.855 0.745 0.375 0.933 0.533 CB 1.501 28 residues pruned to eliminate duplicates Z: 8 3.055 1.449 0.583 0.260 0.714 0.000 N 0.927 8 residues pruned to eliminate duplicates Z: 15 11.742 1.857 0.525 0.378 0.786 0.286 CB 1.607 15 residues pruned to eliminate duplicates Z: 16 13.759 1.930 0.682 0.384 0.800 0.333 CB 1.547 16 residues pruned to eliminate duplicates Z: 7 2.846 1.752 0.207 0.285 0.500 0.167 N 1.399 7 residues pruned to eliminate duplicates Z: 7 4.120 1.900 0.137 0.322 0.833 0.000 CB 1.137 7 residues pruned to eliminate duplicates Z: 8 4.700 1.612 0.613 0.425 0.714 0.714 CB 1.034 Z: 7 3.190 1.312 0.403 0.717 0.500 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 9 5.859 1.466 0.520 0.592 0.875 0.625 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 10.467 2.037 0.556 0.495 1.000 0.667 CA 1.355 7 residues pruned to eliminate duplicates Z: 6 6.023 1.712 0.482 0.386 1.000 0.800 N 1.199 6 residues pruned to eliminate duplicates Z: 13 11.273 1.853 0.423 0.421 0.917 0.417 CB 1.463 9 residues pruned to eliminate duplicates Z: 6 6.792 1.642 0.654 0.521 1.000 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 9 7.839 1.770 0.484 0.360 1.000 1.000 CB 1.226 9 residues pruned to eliminate duplicates Z: 10 5.792 1.785 0.502 0.523 0.667 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 8 4.665 1.495 0.626 0.432 0.857 0.286 CB 0.908 8 residues pruned to eliminate duplicates Z: 10 7.405 1.683 0.180 0.577 0.889 0.222 CB 1.299 11 residues pruned to eliminate duplicates Z: 6 5.160 1.803 -0.083 0.692 1.000 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 9 6.586 1.826 0.033 0.561 1.000 0.250 CB 1.165 9 residues pruned to eliminate duplicates Z: 6 6.003 1.694 0.614 0.455 1.000 0.400 N 1.029 Z: 8 7.799 1.892 0.798 0.438 0.714 0.571 N 1.293 12 residues pruned to eliminate duplicates Z: 9 9.530 1.830 0.589 0.455 0.875 0.875 N 1.386 9 residues pruned to eliminate duplicates Z: 6 9.848 1.666 0.815 0.724 1.000 0.800 CA 1.190 6 residues pruned to eliminate duplicates Z: 6 9.438 1.638 0.812 0.693 1.000 0.800 CA 1.192 6 residues pruned to eliminate duplicates Z: 6 10.001 1.620 0.917 0.645 1.000 0.800 CB 1.258 6 residues pruned to eliminate duplicates Z: 10 7.037 1.722 0.747 0.267 0.778 0.444 N 1.308 9 residues pruned to eliminate duplicates Z: 6 4.588 1.517 0.155 0.650 1.000 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 7 6.218 1.797 -0.065 0.848 1.000 1.000 CB 1.120 7 residues pruned to eliminate duplicates Z: 19 11.099 1.750 0.345 0.548 0.944 0.722 CB 1.123 17 residues pruned to eliminate duplicates Z: 6 2.300 1.764 0.147 0.140 0.800 0.000 CB 0.992 6 residues pruned to eliminate duplicates Z: 12 8.204 1.853 0.430 0.452 0.818 0.545 CB 1.198 14 residues pruned to eliminate duplicates Z: 7 4.816 1.740 0.538 0.296 0.833 0.000 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 2.912 1.436 0.994 0.199 0.600 0.400 O 1.084 6 residues pruned to eliminate duplicates Z: 15 6.824 1.784 0.565 0.320 0.643 0.429 CB 1.238 14 residues pruned to eliminate duplicates Z: 6 3.708 1.300 0.509 0.610 1.000 0.400 N 0.761 Z: 18 20.193 1.794 0.643 0.781 0.941 0.706 CB 1.378 18 residues pruned to eliminate duplicates Z: 16 17.618 1.886 0.452 0.792 1.000 0.733 CB 1.286 16 residues pruned to eliminate duplicates Z: 10 9.633 1.899 0.641 0.788 0.889 0.556 CB 0.900 10 residues pruned to eliminate duplicates Z: 9 7.418 2.046 0.437 0.598 0.875 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 8 10.808 2.079 0.510 0.715 0.857 0.571 CB 1.249 8 residues pruned to eliminate duplicates Z: 8 13.189 2.042 0.628 0.868 0.857 0.714 CB 1.279 8 residues pruned to eliminate duplicates Z: 15 11.882 1.863 0.672 0.502 0.786 0.500 CB 1.296 24 residues pruned to eliminate duplicates Z: 12 11.290 1.942 0.695 0.698 0.909 0.636 CB 0.949 12 residues pruned to eliminate duplicates Z: 10 17.403 2.175 0.822 0.803 1.000 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 13 19.983 2.020 0.833 0.655 0.917 0.667 CB 1.472 13 residues pruned to eliminate duplicates Z: 13 17.610 1.910 1.146 0.653 0.917 0.667 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 22.278 2.001 0.935 0.822 1.000 0.727 CB 1.312 12 residues pruned to eliminate duplicates Z: 6 5.446 1.754 0.378 0.354 1.000 0.600 CB 1.180 Z: 7 4.015 1.251 0.661 0.438 1.000 0.667 N 0.842 Z: 7 4.001 1.453 0.317 0.574 0.833 0.333 CB 0.953 Z: 8 12.994 1.742 0.827 0.789 1.000 0.571 CB 1.197 7 residues pruned to eliminate duplicates Z: 9 6.618 1.604 0.409 0.618 0.750 0.375 N 1.234 9 residues pruned to eliminate duplicates Z: 9 11.473 1.777 0.389 0.756 1.000 0.750 N 1.309 14 residues pruned to eliminate duplicates Z: 8 13.686 1.750 0.646 0.835 1.000 0.571 N 1.345 8 residues pruned to eliminate duplicates Z: 7 2.571 1.404 0.533 0.364 0.833 0.667 N 0.677 Z: 6 6.262 1.796 0.092 0.708 1.000 0.600 N 1.182 Z: 6 3.930 1.487 0.387 0.400 0.800 0.600 CB 1.183 Z: 6 4.505 1.873 0.118 0.368 1.000 0.400 CB 1.108 12 residues pruned to eliminate duplicates Z: 9 4.898 1.912 0.123 0.271 0.750 0.375 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 4.297 2.041 -0.047 0.238 1.000 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 11 2.457 1.757 -0.012 0.243 0.900 0.300 CB 0.669 11 residues pruned to eliminate duplicates Z: 16 5.947 1.534 0.205 0.392 0.800 0.400 N 1.163 5 residues pruned to eliminate duplicates Z: 8 10.849 1.800 0.626 0.863 1.000 0.857 N 1.028 16 residues pruned to eliminate duplicates Z: 11 13.249 1.850 0.569 0.904 1.000 1.000 CB 1.028 9 residues pruned to eliminate duplicates Z: 9 11.621 1.607 0.895 0.869 1.000 0.750 CB 0.986 8 residues pruned to eliminate duplicates Z: 11 14.902 1.761 0.827 0.803 0.900 0.900 CB 1.249 11 residues pruned to eliminate duplicates Z: 12 14.951 1.819 0.851 0.863 0.909 0.909 CB 1.081 11 residues pruned to eliminate duplicates Z: 7 4.483 1.680 1.136 0.788 0.833 0.833 CB 0.475 7 residues pruned to eliminate duplicates Z: 11 5.583 1.556 1.028 0.411 0.600 0.400 CB 1.024 11 residues pruned to eliminate duplicates Z: 7 6.296 1.676 0.916 0.740 0.833 0.667 CB 0.775 7 residues pruned to eliminate duplicates Z: 10 8.953 1.849 0.499 0.596 0.667 0.556 N 1.474 10 residues pruned to eliminate duplicates Z: 7 8.344 2.018 0.407 0.560 0.833 0.500 N 1.358 7 residues pruned to eliminate duplicates Z: 13 16.811 1.884 0.385 0.786 0.917 0.917 CB 1.578 12 residues pruned to eliminate duplicates Z: 11 17.637 2.042 0.614 0.867 0.800 0.800 CB 1.548 13 residues pruned to eliminate duplicates Z: 11 19.698 1.954 0.508 0.810 1.000 0.800 CB 1.613 11 residues pruned to eliminate duplicates Z: 14 15.181 1.757 0.689 0.719 0.923 0.769 CB 1.261 14 residues pruned to eliminate duplicates Z: 11 10.632 1.919 0.173 0.861 0.900 0.800 CB 1.219 11 residues pruned to eliminate duplicates Z: 11 18.828 2.041 0.310 0.870 1.000 0.900 CB 1.625 11 residues pruned to eliminate duplicates Z: 17 11.271 1.729 0.438 0.667 0.812 0.625 CB 1.194 17 residues pruned to eliminate duplicates Z: 11 6.677 1.680 0.638 0.414 0.700 0.500 N 1.199 11 residues pruned to eliminate duplicates Z: 9 10.488 1.695 0.844 0.538 1.000 0.500 CB 1.143 8 residues pruned to eliminate duplicates Z: 6 3.030 1.517 0.488 0.358 0.600 0.400 O 1.166 6 residues pruned to eliminate duplicates Z: 16 9.337 1.621 0.569 0.396 0.867 0.533 O 1.221 20 residues pruned to eliminate duplicates Z: 6 6.104 1.692 0.361 0.795 0.800 0.800 CB 1.144 6 residues pruned to eliminate duplicates Z: 6 10.524 1.778 0.440 0.775 1.000 0.400 N 1.442 6 residues pruned to eliminate duplicates Z: 8 9.715 1.664 1.072 0.604 0.857 0.571 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 9.055 1.804 0.474 0.841 1.000 0.800 N 1.136 6 residues pruned to eliminate duplicates Z: 10 7.526 1.650 0.498 0.515 0.889 0.222 CB 1.125 Z: 6 5.579 1.578 0.107 0.622 1.000 0.600 O 1.272 6 residues pruned to eliminate duplicates Z: 9 7.514 1.570 0.274 0.533 1.000 0.625 O 1.285 9 residues pruned to eliminate duplicates Z: 9 2.433 1.525 0.652 0.309 0.875 0.500 CB 0.482 9 residues pruned to eliminate duplicates Z: 7 4.739 1.814 0.572 0.447 0.833 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 6 5.075 1.194 0.833 0.828 1.000 0.400 O 0.780 4 residues pruned to eliminate duplicates 6 1.560 1.340 0.302 0.240 0.800 0.000 N 0.675 ? Z: 8 3.086 1.511 0.223 0.355 0.857 0.286 N 0.862 Z: 8 3.039 1.477 0.132 0.415 0.714 0.429 CB 1.051 Z: 6 5.357 1.741 0.784 0.400 0.800 0.600 CB 1.071 8 residues pruned to eliminate duplicates Z: 8 8.635 1.415 1.002 0.639 1.000 0.714 N 1.012 452 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 14 D: 8 E: 8 F: 6 G: 6 H: 9 I: 7 J: 13 K: 14 L: 6 M: 12 N: 20 O: 6 P: 6 Q: 7 R: 6 S: 13 T: 8 U: 7 V: 6 W: 8 X: 6 Y: 8 Z: 12 Z: 9 Z: 7 Z: 7 Z: 8 Z: 17 Z: 9 Z: 11 Z: 9 Z: 11 Z: 19 Z: 14 Z: 19 Z: 9 Z: 6 Z: 13 Z: 11 Z: 17 Z: 15 Z: 11 CC for partial structure against native data = 11.94 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.479, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.557, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.675 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.684 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.694 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6343 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1121 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.602 1.879 0.612 0.453 0.800 0.600 CB 1.179 B: 9 7.223 1.797 0.176 0.465 0.875 0.625 O 1.431 C: 14 15.194 2.108 0.370 0.544 1.000 0.769 CB 1.398 9 residues pruned to eliminate duplicates D: 8 6.348 1.875 0.470 0.460 0.857 0.286 CB 1.057 E: 15 12.553 1.909 0.273 0.462 0.929 0.571 N 1.545 F: 27 13.188 1.669 0.389 0.437 0.846 0.385 O 1.408 G: 8 11.199 2.190 0.283 0.496 0.857 0.571 CB 1.764 8 residues pruned to eliminate duplicates H: 9 9.001 1.942 0.191 0.488 1.000 0.500 CB 1.393 I: 7 6.849 1.729 0.569 0.437 0.833 0.667 CB 1.320 J: 10 12.445 2.129 0.307 0.815 0.889 0.889 CB 1.276 K: 6 10.693 1.826 0.590 0.764 1.000 0.800 N 1.302 L: 15 7.476 1.693 0.441 0.265 0.857 0.571 CB 1.249 M: 11 11.614 2.115 0.314 0.503 0.900 0.600 CB 1.463 11 residues pruned to eliminate duplicates N: 11 7.782 1.797 0.495 0.507 0.800 0.600 CB 1.137 O: 6 2.505 1.764 0.232 0.353 0.800 0.600 CB 0.755 P: 7 11.866 1.780 0.548 0.755 1.000 1.000 N 1.401 Q: 8 9.474 1.681 1.089 0.894 1.000 0.571 CB 0.732 R: 8 11.974 1.883 0.689 0.571 1.000 0.714 CB 1.329 S: 12 15.149 1.885 0.322 0.847 1.000 0.818 CB 1.361 T: 12 7.910 1.819 0.122 0.767 0.818 0.545 N 1.127 12 residues pruned to eliminate duplicates U: 14 6.395 1.890 0.254 0.649 0.769 0.308 CB 0.847 V: 12 11.212 1.986 0.155 0.464 1.000 0.636 CB 1.528 13 residues pruned to eliminate duplicates W: 8 4.702 1.991 -0.124 0.404 0.857 0.429 CB 1.315 8 residues pruned to eliminate duplicates X: 6 4.064 1.704 0.407 0.430 0.600 0.400 N 1.358 Y: 6 2.601 1.763 0.633 0.291 0.600 0.400 N 0.852 Z: 12 14.851 1.953 0.173 0.857 0.909 0.727 N 1.584 12 residues pruned to eliminate duplicates Z: 6 2.959 1.628 0.511 0.305 0.600 0.400 O 1.114 5 residues pruned to eliminate duplicates Z: 7 2.270 1.509 0.300 0.286 0.667 0.500 CB 0.901 Z: 9 10.939 1.709 0.329 0.838 1.000 0.750 CB 1.273 Z: 6 2.907 1.121 0.398 0.834 1.000 1.000 CB 0.622 Z: 7 2.804 1.740 -0.145 0.434 0.833 0.333 CB 0.989 Z: 11 20.190 1.988 0.771 0.822 0.900 0.700 CB 1.524 9 residues pruned to eliminate duplicates Z: 9 14.529 2.035 0.454 0.869 1.000 0.750 CB 1.268 9 residues pruned to eliminate duplicates Z: 9 8.280 1.881 0.221 0.570 0.875 0.625 N 1.361 9 residues pruned to eliminate duplicates Z: 6 2.595 1.339 1.066 0.475 0.800 0.400 N 0.538 Z: 8 10.716 1.776 0.908 0.832 0.857 0.857 CA 1.046 Z: 9 3.624 1.516 0.200 0.314 0.875 0.625 O 0.989 6 residues pruned to eliminate duplicates Z: 13 11.504 2.000 0.207 0.352 1.000 0.500 CB 1.613 12 residues pruned to eliminate duplicates Z: 6 2.692 1.499 0.758 0.283 0.800 0.600 CB 0.730 Z: 9 4.732 1.657 0.234 0.608 0.875 0.750 CB 0.843 Z: 10 4.282 1.822 0.008 0.283 0.667 0.556 CB 1.490 10 residues pruned to eliminate duplicates Z: 11 16.697 1.982 0.302 0.778 1.000 0.700 CB 1.601 11 residues pruned to eliminate duplicates Z: 12 6.870 1.671 0.564 0.463 0.727 0.364 CB 1.132 Z: 7 4.753 1.871 0.238 0.648 0.667 0.667 CB 1.094 Z: 12 15.294 1.870 0.364 0.809 1.000 0.727 N 1.380 12 residues pruned to eliminate duplicates Z: 7 6.032 1.732 0.247 0.485 0.833 0.500 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 2.514 1.584 0.287 0.420 0.571 0.429 CB 0.886 Z: 9 7.483 1.611 0.288 0.607 0.875 0.500 CB 1.316 9 residues pruned to eliminate duplicates Z: 6 2.257 1.879 -0.014 0.473 0.600 0.600 CB 0.933 Z: 6 8.176 1.968 0.432 0.553 0.800 0.800 O 1.541 Z: 8 7.244 1.731 0.162 0.859 1.000 0.714 CB 1.002 Z: 6 2.622 1.630 0.204 0.458 0.600 0.400 CB 1.040 Z: 6 4.401 1.706 0.100 0.414 0.800 0.600 CA 1.434 Z: 6 3.986 1.517 0.285 0.471 0.800 0.800 CB 1.177 Z: 7 12.806 1.894 0.820 0.724 1.000 0.500 CA 1.240 7 residues pruned to eliminate duplicates Z: 8 6.189 1.657 0.268 0.728 1.000 0.714 CB 0.906 Z: 8 8.557 2.009 0.130 0.488 1.000 0.714 CB 1.441 7 residues pruned to eliminate duplicates 6 1.637 1.701 0.414 0.296 0.400 0.400 CB 0.956 ? Z: 7 7.258 1.862 0.725 0.405 0.833 0.500 CB 1.223 7 residues pruned to eliminate duplicates Z: 6 4.020 1.525 -0.075 0.684 1.000 0.600 CB 1.077 Z: 18 11.155 1.813 0.257 0.598 0.941 0.824 CB 1.149 Z: 9 4.630 1.707 0.222 0.426 0.750 0.500 CB 1.130 9 residues pruned to eliminate duplicates Z: 12 18.125 1.931 0.323 0.858 1.000 0.727 N 1.575 12 residues pruned to eliminate duplicates Z: 12 7.184 1.609 0.493 0.516 0.909 0.636 CB 0.976 12 residues pruned to eliminate duplicates Z: 6 9.805 2.085 0.371 0.632 0.800 0.800 O 1.695 Z: 14 12.151 2.056 0.147 0.522 1.000 0.692 CB 1.398 22 residues pruned to eliminate duplicates Z: 10 5.445 1.717 0.596 0.405 0.778 0.556 CB 0.942 Z: 7 6.922 1.786 0.427 0.485 0.833 0.667 CB 1.351 Z: 7 4.532 1.541 0.369 0.806 0.833 0.333 CB 0.806 Z: 7 7.960 1.919 0.526 0.619 0.833 0.833 CB 1.190 8 residues pruned to eliminate duplicates Z: 6 2.940 1.576 0.339 0.583 0.800 0.600 CA 0.719 Z: 7 7.298 1.506 0.451 0.767 1.000 0.667 O 1.076 Z: 7 9.704 1.727 0.441 0.646 1.000 0.500 O 1.389 Z: 6 10.009 1.710 0.559 0.808 1.000 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 9 16.590 1.904 0.587 0.737 1.000 0.875 CB 1.570 16 residues pruned to eliminate duplicates Z: 6 11.206 2.021 0.359 0.895 1.000 1.000 CB 1.308 6 residues pruned to eliminate duplicates Z: 9 8.398 2.121 0.466 0.515 0.750 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 6 2.621 1.348 0.285 0.421 0.800 0.600 N 0.918 Z: 6 3.082 1.617 0.070 0.576 0.800 0.600 N 0.925 Z: 8 7.148 1.530 0.687 0.778 0.857 0.571 CB 0.955 7 residues pruned to eliminate duplicates Z: 6 4.221 1.415 1.425 0.376 0.600 0.200 C 1.046 Z: 7 7.038 1.988 0.447 0.457 0.833 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 14 3.105 1.426 0.796 0.187 0.615 0.308 N 0.796 Z: 11 7.166 1.563 0.479 0.394 0.800 0.500 N 1.370 10 residues pruned to eliminate duplicates Z: 7 6.827 1.776 0.471 0.779 0.833 0.500 CA 1.000 7 residues pruned to eliminate duplicates Z: 6 4.126 1.682 0.190 0.392 0.800 0.600 N 1.292 Z: 9 3.860 1.851 0.138 0.410 0.750 0.375 CB 0.949 Z: 10 4.403 1.619 0.273 0.489 0.889 0.556 CB 0.810 10 residues pruned to eliminate duplicates Z: 6 4.146 1.637 0.461 0.521 1.000 1.000 CB 0.759 Z: 13 6.587 1.885 0.190 0.371 0.833 0.500 CB 1.168 13 residues pruned to eliminate duplicates Z: 10 6.691 1.919 -0.054 0.526 1.000 0.556 CB 1.198 14 residues pruned to eliminate duplicates Z: 8 7.118 2.135 0.045 0.645 1.000 0.286 CB 1.053 Z: 13 12.232 2.054 0.312 0.383 0.917 0.583 CB 1.618 13 residues pruned to eliminate duplicates Z: 7 2.536 1.399 0.082 0.545 0.833 0.500 O 0.785 Z: 8 6.617 1.632 0.244 0.548 1.000 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 12 6.493 1.882 0.216 0.521 0.727 0.273 CB 1.152 12 residues pruned to eliminate duplicates Z: 6 2.266 1.351 0.050 0.392 1.000 0.800 CB 0.801 Z: 6 2.645 1.519 -0.145 0.503 0.800 0.600 CB 1.135 Z: 6 2.384 1.417 0.655 0.293 0.600 0.400 CB 0.955 Z: 9 20.819 2.170 0.700 0.873 1.000 0.750 CB 1.453 11 residues pruned to eliminate duplicates Z: 7 6.234 1.891 0.010 0.559 0.833 0.833 CB 1.509 7 residues pruned to eliminate duplicates Z: 8 5.079 1.620 0.159 0.482 0.857 0.571 CB 1.214 6 residues pruned to eliminate duplicates Z: 8 10.884 1.924 0.674 0.677 1.000 0.571 CB 1.085 Z: 6 6.499 1.516 0.405 0.614 1.000 0.600 CA 1.225 Z: 12 5.412 1.669 0.662 0.345 0.818 0.545 CB 0.851 Z: 6 5.504 1.695 0.634 0.581 0.800 0.600 CB 1.028 Z: 6 4.028 1.442 0.437 0.649 0.800 0.800 N 0.946 Z: 8 7.226 1.631 0.500 0.720 0.857 0.714 CB 1.068 9 residues pruned to eliminate duplicates Z: 10 4.611 1.632 0.261 0.179 0.889 0.333 CB 1.238 Z: 7 7.345 1.756 0.314 0.492 1.000 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 14 2.676 1.570 0.315 0.166 0.538 0.308 CB 1.003 9 residues pruned to eliminate duplicates Z: 12 5.931 1.785 0.393 0.263 0.727 0.364 N 1.296 12 residues pruned to eliminate duplicates Z: 6 4.170 1.624 -0.048 0.545 1.000 0.600 N 1.153 Z: 7 7.343 1.798 0.192 0.611 1.000 0.667 O 1.259 7 residues pruned to eliminate duplicates Z: 7 9.825 1.760 0.399 0.642 1.000 0.667 N 1.426 6 1.087 1.616 -0.144 0.299 0.400 0.400 CB 1.099 ? Z: 7 2.295 1.361 0.534 0.569 0.667 0.667 CB 0.630 Z: 11 4.400 1.641 0.376 0.377 0.900 0.600 CB 0.781 Z: 7 6.570 1.771 0.126 0.606 0.833 0.833 CB 1.460 7 residues pruned to eliminate duplicates Z: 11 6.052 1.824 0.106 0.603 0.800 0.500 CB 1.075 21 residues pruned to eliminate duplicates Z: 8 2.362 1.515 0.361 0.322 0.571 0.429 CB 0.921 Z: 6 6.443 1.832 0.373 0.669 0.800 0.600 CB 1.225 7 1.876 1.805 -0.057 0.292 0.500 0.333 CB 1.135 ? Z: 6 4.107 1.999 -0.159 0.586 1.000 0.800 CB 1.006 7 1.739 1.545 0.029 0.370 0.833 0.333 N 0.616 ? Z: 6 4.759 1.452 0.496 0.581 1.000 0.400 CB 0.906 Z: 9 5.043 1.779 0.473 0.376 1.000 0.750 CB 0.777 Z: 6 2.062 1.395 0.235 0.427 0.800 0.400 N 0.722 Z: 8 4.038 1.521 0.495 0.260 0.857 0.429 CB 1.030 Z: 8 2.611 1.293 0.510 0.413 0.857 0.429 N 0.646 Z: 10 6.872 1.760 0.469 0.616 0.889 0.667 CB 0.893 Z: 6 2.026 1.192 0.604 0.289 0.800 0.400 N 0.751 Z: 7 4.899 1.790 0.401 0.408 0.667 0.333 CB 1.317 6 residues pruned to eliminate duplicates Z: 8 9.403 1.861 0.417 0.675 0.857 0.571 CB 1.339 8 residues pruned to eliminate duplicates Z: 6 3.623 1.615 0.453 0.490 0.800 0.600 CB 0.872 Z: 6 5.937 1.340 1.125 0.735 1.000 0.600 CB 0.755 Z: 10 2.688 1.429 0.196 0.307 0.667 0.444 N 0.975 Z: 10 4.116 1.884 0.315 0.484 0.778 0.444 CB 0.724 9 residues pruned to eliminate duplicates Z: 6 6.552 1.716 1.519 0.532 0.800 0.400 N 0.821 Z: 7 3.662 1.688 0.636 0.471 0.667 0.500 CB 0.836 Z: 7 5.986 1.721 0.334 0.687 0.833 0.833 CB 1.076 Z: 6 5.472 1.710 0.172 0.590 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 6.965 1.890 0.639 0.427 0.833 0.333 CB 1.189 10 residues pruned to eliminate duplicates Z: 11 3.535 1.416 0.329 0.299 0.700 0.300 CB 1.063 Z: 7 3.935 1.361 0.299 0.464 1.000 0.833 CB 0.943 Z: 6 6.285 1.676 0.472 0.797 0.800 0.600 CB 1.098 Z: 6 2.851 1.397 0.655 0.503 0.800 0.400 CB 0.687 Z: 8 2.437 1.212 0.368 0.456 1.000 0.429 CB 0.581 Z: 6 2.731 1.800 -0.189 0.298 0.800 0.400 CB 1.310 Z: 9 2.930 1.458 0.667 0.268 0.625 0.375 N 0.888 Z: 8 5.391 1.536 0.304 0.351 1.000 0.429 O 1.196 11 residues pruned to eliminate duplicates Z: 6 4.386 1.565 0.140 0.433 1.000 0.800 CB 1.178 Z: 6 4.323 1.723 0.547 0.833 1.000 0.800 CB 0.544 Z: 6 4.002 1.839 0.140 0.518 1.000 0.800 CB 0.838 Z: 7 2.780 1.783 0.098 0.516 0.833 0.667 CB 0.685 16 residues pruned to eliminate duplicates Z: 7 3.688 1.605 0.331 0.295 0.833 0.333 CB 1.064 Z: 6 4.668 1.838 0.149 0.435 0.800 0.600 CB 1.322 Z: 9 3.805 1.334 0.265 0.492 0.750 0.625 N 1.072 Z: 7 6.396 1.789 0.884 0.549 0.833 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 10 6.260 1.628 0.449 0.754 0.778 0.556 CB 0.907 10 residues pruned to eliminate duplicates Z: 10 4.953 1.441 0.510 0.450 0.889 0.333 CB 0.898 Z: 10 7.155 1.816 0.769 0.406 0.778 0.333 N 1.054 Z: 8 2.653 1.370 0.246 0.570 0.857 0.429 CB 0.640 Z: 7 3.315 1.596 0.094 0.328 1.000 0.167 CB 0.936 6 1.425 1.646 0.352 0.106 0.600 0.200 CB 0.787 ? Z: 6 6.064 1.802 0.360 0.790 1.000 0.400 CB 0.858 8 residues pruned to eliminate duplicates Z: 7 2.202 1.186 0.185 0.611 0.833 0.500 N 0.691 6 1.479 1.081 0.212 0.479 0.600 0.400 CB 0.860 ? Z: 6 3.483 1.767 -0.260 0.664 0.800 0.400 CB 1.280 5 residues pruned to eliminate duplicates Z: 6 3.956 1.620 0.454 0.633 0.800 0.600 CB 0.829 Z: 6 5.142 1.596 0.208 0.471 1.000 0.400 N 1.227 Z: 8 8.885 1.929 0.198 0.637 0.857 0.714 CB 1.491 9 residues pruned to eliminate duplicates Z: 10 4.927 1.751 0.518 0.353 0.778 0.444 CB 0.931 10 residues pruned to eliminate duplicates Z: 6 4.994 1.568 0.403 0.438 0.800 0.400 N 1.352 Z: 6 2.938 1.360 0.304 0.626 0.800 0.600 N 0.823 Z: 7 10.417 1.921 0.368 0.506 1.000 0.500 O 1.609 7 residues pruned to eliminate duplicates Z: 8 3.123 1.591 0.406 0.290 0.714 0.429 CB 0.935 8 residues pruned to eliminate duplicates 6 1.406 1.555 0.034 0.559 0.800 0.600 CB 0.462 ? Z: 10 3.283 1.599 0.444 0.193 0.667 0.444 CB 1.026 Z: 8 3.295 1.643 0.137 0.385 0.714 0.714 CB 1.055 Z: 7 4.042 1.428 0.933 0.305 0.833 0.500 N 0.892 Z: 12 6.664 1.812 0.195 0.447 0.909 0.455 CB 1.079 12 residues pruned to eliminate duplicates Z: 6 4.145 1.366 0.831 0.469 0.800 0.400 CB 0.956 Z: 7 2.943 1.659 0.156 0.365 0.833 0.333 CB 0.868 7 residues pruned to eliminate duplicates 7 1.193 1.156 0.360 0.461 0.500 0.333 O 0.645 ? Z: 8 7.493 1.410 0.542 0.570 1.000 0.429 N 1.217 Z: 7 4.974 1.628 0.200 0.636 1.000 0.833 CB 0.914 6 residues pruned to eliminate duplicates Z: 8 4.617 1.746 0.012 0.400 0.857 0.429 CB 1.279 6 1.693 1.143 -0.034 0.587 1.000 0.400 CB 0.630 ? Z: 10 2.771 1.591 0.352 0.391 0.778 0.222 CB 0.620 6 1.601 1.306 0.154 0.294 0.800 0.400 CB 0.748 ? Z: 9 7.108 1.759 0.117 0.600 1.000 0.625 CB 1.162 11 residues pruned to eliminate duplicates Z: 11 5.989 1.678 0.488 0.432 0.700 0.300 CB 1.163 Z: 6 2.671 1.473 0.478 0.642 1.000 1.000 CB 0.480 Z: 6 4.271 1.831 0.074 0.689 1.000 0.800 CB 0.817 Z: 9 6.632 1.911 0.760 0.644 0.875 0.625 CB 0.697 9 residues pruned to eliminate duplicates Z: 8 11.957 1.883 0.767 0.900 1.000 1.000 CB 0.970 8 residues pruned to eliminate duplicates 6 1.769 1.266 0.731 0.100 0.600 0.200 N 1.003 ? Z: 8 3.517 1.208 0.520 0.647 1.000 0.714 N 0.631 Z: 8 3.183 1.603 0.711 0.266 0.571 0.429 N 1.002 Z: 6 5.112 1.490 0.681 0.532 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 18 10.131 1.888 0.424 0.367 0.882 0.588 CB 1.194 18 residues pruned to eliminate duplicates 7 1.780 1.288 0.131 0.271 0.667 0.500 N 0.971 ? Z: 9 6.943 1.721 0.371 0.402 0.875 0.500 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 3.523 1.597 0.567 0.142 0.800 0.600 N 1.226 6 1.252 1.327 0.330 0.356 0.600 0.400 CB 0.618 ? Z: 9 5.394 1.783 0.490 0.411 0.750 0.250 CB 1.050 9 residues pruned to eliminate duplicates Z: 16 4.791 1.585 0.409 0.187 0.800 0.400 N 1.009 14 residues pruned to eliminate duplicates Z: 6 3.249 1.309 0.326 0.275 1.000 0.600 N 1.080 6 1.718 1.282 0.506 0.283 0.600 0.400 N 0.846 ? Z: 8 2.430 1.558 0.319 0.288 0.857 0.571 CB 0.662 Z: 8 5.158 1.778 0.202 0.470 0.714 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 6 3.077 1.219 0.551 0.429 1.000 0.600 C 0.784 Z: 9 4.839 1.763 0.257 0.501 0.750 0.500 CB 1.029 9 residues pruned to eliminate duplicates Z: 8 3.227 1.378 0.398 0.285 0.857 0.429 O 0.941 Z: 6 2.582 1.302 0.363 0.315 0.800 0.400 N 0.998 6 1.244 1.106 0.438 0.344 0.800 0.400 CB 0.518 ? Z: 7 3.131 1.619 0.297 0.354 0.667 0.500 CB 1.069 7 residues pruned to eliminate duplicates 7 1.953 1.212 0.559 0.450 0.833 0.167 CB 0.533 ? Z: 6 6.947 1.680 0.607 0.847 0.800 0.800 O 1.068 Z: 8 4.333 1.414 0.124 0.452 1.000 0.571 CB 1.082 7 1.735 1.229 0.374 0.338 0.667 0.500 CB 0.750 ? Z: 7 3.042 1.755 -0.104 0.413 0.667 0.500 CB 1.297 7 residues pruned to eliminate duplicates 6 1.434 1.131 0.536 0.297 0.600 0.600 CB 0.773 ? Z: 6 2.442 1.382 0.379 0.379 0.800 0.400 O 0.815 Z: 6 3.001 1.663 0.621 0.342 0.600 0.400 CB 0.985 Z: 10 3.188 1.530 0.527 0.220 0.667 0.444 CB 0.947 Z: 6 2.702 1.197 0.597 0.479 1.000 0.800 N 0.645 Z: 9 2.422 1.486 0.250 0.395 0.750 0.375 CB 0.687 7 1.585 1.285 0.531 0.615 1.000 0.667 N 0.295 ? Z: 12 19.052 1.995 0.735 0.748 0.909 0.636 CB 1.463 10 residues pruned to eliminate duplicates Z: 6 3.585 1.490 0.339 0.447 0.800 0.400 CB 1.060 Z: 9 2.737 1.109 0.646 0.236 0.750 0.250 O 0.960 Using tripeptides from previous cycle as seeds Z: 8 9.211 1.760 0.709 0.605 0.857 0.714 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 2.820 1.519 0.150 0.390 0.800 0.600 CA 1.014 6 residues pruned to eliminate duplicates Z: 7 10.269 1.777 0.839 0.612 0.833 0.833 N 1.384 7 residues pruned to eliminate duplicates Z: 10 7.446 1.496 0.657 0.458 0.889 0.556 N 1.176 10 residues pruned to eliminate duplicates Z: 6 4.089 1.739 0.400 0.620 1.000 0.400 CB 0.671 6 residues pruned to eliminate duplicates Z: 6 3.570 1.615 0.355 0.601 0.600 0.600 N 1.105 6 residues pruned to eliminate duplicates Z: 17 8.557 1.747 0.388 0.403 0.750 0.500 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 2.797 1.577 0.400 0.455 0.667 0.500 CB 0.813 Z: 6 6.502 1.705 0.242 0.368 1.000 0.600 CB 1.583 Z: 6 4.232 1.559 0.068 0.566 1.000 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 14 12.693 2.128 0.302 0.413 0.846 0.538 CB 1.645 20 residues pruned to eliminate duplicates Z: 20 9.637 1.906 0.206 0.335 0.789 0.579 CB 1.459 20 residues pruned to eliminate duplicates Z: 18 9.311 1.870 0.188 0.330 0.882 0.471 CB 1.387 18 residues pruned to eliminate duplicates Z: 6 2.549 1.889 0.200 0.281 0.600 0.200 CB 1.073 6 residues pruned to eliminate duplicates Z: 17 7.383 1.898 0.232 0.340 0.688 0.438 CB 1.367 17 residues pruned to eliminate duplicates Z: 14 11.639 2.124 0.167 0.403 0.846 0.615 CB 1.703 14 residues pruned to eliminate duplicates Z: 6 5.638 1.472 0.692 0.412 1.000 0.600 N 1.110 Z: 6 3.384 1.980 -0.081 0.481 0.800 0.600 CB 1.059 6 residues pruned to eliminate duplicates Z: 14 14.777 2.034 0.495 0.570 0.846 0.615 CB 1.489 28 residues pruned to eliminate duplicates Z: 6 4.954 1.680 0.707 0.212 0.800 0.400 N 1.356 6 residues pruned to eliminate duplicates Z: 9 11.695 2.074 0.424 0.597 0.875 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 9 14.900 2.266 0.190 0.752 1.000 0.625 CB 1.561 10 residues pruned to eliminate duplicates Z: 7 6.125 1.585 0.212 0.543 1.000 0.333 CA 1.248 Z: 6 2.772 1.295 1.035 0.477 0.800 0.600 CB 0.601 6 1.437 1.574 0.087 0.286 0.600 0.600 CB 0.797 ? Z: 6 4.609 1.644 0.215 0.419 0.800 0.600 O 1.403 6 residues pruned to eliminate duplicates Z: 26 11.414 1.768 0.350 0.386 0.840 0.320 CB 1.285 26 residues pruned to eliminate duplicates Z: 10 4.838 1.725 0.391 0.339 0.667 0.444 O 1.201 10 residues pruned to eliminate duplicates Z: 6 4.827 1.924 0.331 0.613 0.600 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 26 11.614 1.743 0.442 0.413 0.720 0.480 N 1.406 40 residues pruned to eliminate duplicates Z: 6 3.249 1.470 0.694 0.416 1.000 0.600 N 0.637 6 residues pruned to eliminate duplicates Z: 10 6.277 1.924 0.112 0.399 0.778 0.556 CB 1.398 10 residues pruned to eliminate duplicates Z: 13 6.224 1.814 0.379 0.407 0.667 0.500 CB 1.188 13 residues pruned to eliminate duplicates Z: 12 6.970 1.897 0.355 0.430 0.727 0.636 CB 1.209 12 residues pruned to eliminate duplicates Z: 6 5.101 1.909 0.512 0.332 1.000 0.600 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 2.823 1.260 0.199 0.389 1.000 0.600 CA 0.940 6 residues pruned to eliminate duplicates Z: 7 7.866 2.044 0.293 0.709 1.000 0.833 CB 1.005 7 residues pruned to eliminate duplicates Z: 12 5.190 1.855 0.137 0.564 0.818 0.636 CB 0.852 10 residues pruned to eliminate duplicates Z: 6 2.762 1.577 0.199 0.212 0.800 0.600 CB 1.147 Z: 7 2.353 1.324 0.561 0.390 0.833 0.500 CB 0.627 6 residues pruned to eliminate duplicates Z: 6 3.515 1.559 0.348 0.289 0.800 0.400 N 1.185 6 residues pruned to eliminate duplicates Z: 10 7.863 1.930 0.361 0.426 0.778 0.556 N 1.385 7 residues pruned to eliminate duplicates Z: 6 4.277 1.802 0.240 0.461 0.800 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 9 9.708 1.907 0.260 0.585 1.000 0.500 N 1.317 10 residues pruned to eliminate duplicates Z: 6 3.306 1.678 0.741 0.316 0.600 0.400 CB 1.034 Z: 6 2.465 1.423 0.225 0.233 1.000 0.800 N 0.863 6 residues pruned to eliminate duplicates Z: 8 7.392 2.021 0.434 0.273 1.000 0.429 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 5.886 1.950 0.922 0.550 0.800 0.600 CB 0.837 Z: 6 5.362 1.628 0.761 0.579 0.800 0.200 CB 0.969 5 residues pruned to eliminate duplicates Z: 6 3.503 1.668 -0.043 0.477 0.800 0.600 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 6.042 1.434 0.874 0.455 1.000 0.400 O 1.053 6 residues pruned to eliminate duplicates Z: 6 4.875 1.618 0.501 0.273 1.000 0.400 N 1.162 6 residues pruned to eliminate duplicates Z: 9 4.310 1.718 0.746 0.062 0.625 0.375 CB 1.445 9 residues pruned to eliminate duplicates Z: 11 8.904 1.831 0.475 0.388 1.000 0.600 CB 1.175 11 residues pruned to eliminate duplicates Z: 16 6.616 1.790 0.445 0.192 0.800 0.333 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 5.176 1.691 0.400 0.519 0.667 0.667 CB 1.314 7 residues pruned to eliminate duplicates Z: 18 9.027 1.732 0.354 0.426 0.824 0.529 CB 1.224 17 residues pruned to eliminate duplicates Z: 6 4.638 1.429 0.395 0.766 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 13 7.430 1.620 0.341 0.556 0.833 0.667 CB 1.121 13 residues pruned to eliminate duplicates Z: 11 9.756 1.919 0.374 0.553 0.800 0.600 CB 1.389 15 residues pruned to eliminate duplicates Z: 7 5.773 1.913 0.421 0.509 1.000 0.833 CB 0.859 7 residues pruned to eliminate duplicates Z: 8 7.323 1.747 0.561 0.336 1.000 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 13 11.034 1.746 0.484 0.509 1.000 0.750 CB 1.218 11 residues pruned to eliminate duplicates Z: 8 8.673 1.540 0.352 0.723 1.000 0.571 CA 1.286 Z: 7 5.772 1.364 0.699 0.790 1.000 0.833 O 0.789 13 residues pruned to eliminate duplicates Z: 6 6.817 1.720 0.088 0.664 1.000 0.400 N 1.399 6 residues pruned to eliminate duplicates Z: 6 2.988 1.762 0.362 0.630 0.600 0.000 CB 0.821 Z: 7 12.435 1.906 0.599 0.604 1.000 0.833 O 1.508 7 residues pruned to eliminate duplicates Z: 7 5.791 1.610 0.933 0.485 0.667 0.500 N 1.157 Z: 7 9.887 1.751 0.562 0.682 1.000 0.667 O 1.249 Z: 10 7.646 1.528 0.619 0.708 0.778 0.556 CB 1.096 Z: 8 13.338 1.796 0.588 0.793 1.000 1.000 CA 1.366 9 residues pruned to eliminate duplicates Z: 8 8.942 1.688 0.478 0.803 1.000 0.571 CA 1.040 8 residues pruned to eliminate duplicates Z: 10 4.026 1.825 0.302 0.249 0.667 0.556 N 1.131 Z: 8 5.124 1.664 0.685 0.457 0.714 0.286 N 1.011 10 residues pruned to eliminate duplicates Z: 6 4.702 1.530 0.485 0.338 1.000 0.600 CB 1.104 Z: 6 4.481 1.573 0.672 0.297 1.000 0.400 N 0.956 Z: 6 3.112 1.591 0.301 0.475 0.600 0.400 N 1.150 Z: 6 3.012 1.272 0.844 0.275 0.800 0.400 CA 0.926 Z: 10 5.970 1.622 0.410 0.570 0.889 0.444 CB 0.915 Z: 6 3.511 1.285 0.503 0.617 1.000 0.600 N 0.728 6 residues pruned to eliminate duplicates Z: 16 8.753 1.630 0.511 0.530 0.800 0.400 N 1.113 20 residues pruned to eliminate duplicates Z: 14 8.258 1.636 0.479 0.639 0.769 0.462 CB 1.080 14 residues pruned to eliminate duplicates Z: 14 8.255 1.697 0.711 0.469 0.692 0.154 N 1.175 14 residues pruned to eliminate duplicates Z: 11 7.500 1.760 0.703 0.529 0.800 0.400 N 0.961 11 residues pruned to eliminate duplicates Z: 10 9.757 1.872 0.565 0.541 0.778 0.222 CB 1.371 10 residues pruned to eliminate duplicates Z: 10 7.056 1.998 0.420 0.548 0.667 0.556 N 1.187 10 residues pruned to eliminate duplicates Z: 10 17.291 2.158 0.814 0.856 0.889 0.556 CB 1.222 10 residues pruned to eliminate duplicates Z: 9 12.910 2.233 0.365 0.738 0.875 0.625 CB 1.383 9 residues pruned to eliminate duplicates Z: 11 11.967 2.078 0.547 0.706 0.800 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 11 14.932 1.986 0.618 0.777 0.900 0.500 N 1.279 11 residues pruned to eliminate duplicates Z: 18 17.726 1.976 0.760 0.537 0.882 0.471 CB 1.351 27 residues pruned to eliminate duplicates Z: 11 27.390 2.116 0.957 0.829 0.900 0.800 CB 1.748 11 residues pruned to eliminate duplicates Z: 12 21.147 2.037 0.758 0.740 1.000 0.636 CB 1.435 18 residues pruned to eliminate duplicates Z: 10 16.961 1.779 0.639 0.818 1.000 0.667 CB 1.471 6 residues pruned to eliminate duplicates Z: 9 5.405 1.439 0.316 0.700 0.750 0.500 N 1.121 9 residues pruned to eliminate duplicates Z: 6 2.909 1.645 0.294 0.769 0.600 0.400 N 0.802 6 residues pruned to eliminate duplicates Z: 10 9.500 1.788 0.342 0.680 0.889 0.667 N 1.258 10 residues pruned to eliminate duplicates Z: 6 10.516 1.887 0.407 0.633 1.000 0.600 O 1.562 6 residues pruned to eliminate duplicates Z: 6 4.636 1.772 0.445 0.487 0.800 0.800 CA 1.026 6 residues pruned to eliminate duplicates Z: 7 4.866 1.687 0.521 0.593 0.833 0.333 CB 0.850 6 residues pruned to eliminate duplicates Z: 6 5.666 1.793 0.213 0.770 0.800 0.800 CB 1.147 Z: 12 8.211 1.721 0.368 0.811 0.818 0.545 CB 0.981 14 residues pruned to eliminate duplicates Z: 12 14.694 1.838 0.873 0.886 1.000 0.818 CB 0.929 13 residues pruned to eliminate duplicates Z: 10 8.544 1.793 0.484 0.869 1.000 0.889 CB 0.782 10 residues pruned to eliminate duplicates Z: 10 10.394 1.915 0.676 0.861 1.000 0.778 CB 0.793 10 residues pruned to eliminate duplicates Z: 12 11.244 1.803 0.852 0.702 0.909 0.636 CB 0.929 12 residues pruned to eliminate duplicates Z: 9 10.767 1.863 0.736 0.769 0.875 0.750 CB 1.060 9 residues pruned to eliminate duplicates Z: 6 7.717 2.057 0.578 0.813 1.000 1.000 CB 0.809 6 residues pruned to eliminate duplicates Z: 10 8.847 1.927 0.420 0.498 1.000 0.444 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 10.147 1.917 0.774 0.825 1.000 0.500 CB 0.920 6 residues pruned to eliminate duplicates Z: 8 12.067 2.071 0.023 0.840 1.000 0.857 CB 1.607 8 residues pruned to eliminate duplicates Z: 8 9.035 2.128 0.223 0.588 0.857 0.857 N 1.407 8 residues pruned to eliminate duplicates Z: 8 7.679 1.960 0.377 0.697 0.714 0.571 CB 1.258 8 residues pruned to eliminate duplicates Z: 7 12.964 2.084 0.493 0.833 0.833 0.667 CB 1.531 7 residues pruned to eliminate duplicates Z: 12 14.067 1.851 0.480 0.712 0.909 0.636 N 1.405 12 residues pruned to eliminate duplicates Z: 10 18.435 2.092 0.495 0.759 1.000 0.667 N 1.560 10 residues pruned to eliminate duplicates Z: 13 19.651 1.859 0.484 0.888 1.000 0.833 CB 1.481 12 residues pruned to eliminate duplicates Z: 13 15.540 1.929 0.123 0.889 1.000 0.750 CB 1.491 12 residues pruned to eliminate duplicates Z: 13 16.299 1.909 0.295 0.832 1.000 0.750 CB 1.428 13 residues pruned to eliminate duplicates Z: 7 6.025 1.654 0.706 0.453 0.833 0.333 CB 1.097 Z: 6 4.566 1.652 0.173 0.400 1.000 0.400 CB 1.172 5 residues pruned to eliminate duplicates Z: 9 4.820 1.653 0.316 0.447 0.625 0.500 O 1.324 5 residues pruned to eliminate duplicates Z: 8 5.718 1.858 0.161 0.596 0.714 0.714 O 1.280 8 residues pruned to eliminate duplicates Z: 24 8.639 1.638 0.454 0.374 0.739 0.478 O 1.171 20 residues pruned to eliminate duplicates Z: 7 10.594 1.688 0.593 0.852 1.000 1.000 CA 1.190 7 residues pruned to eliminate duplicates Z: 9 4.175 1.719 0.010 0.619 1.000 0.500 CB 0.760 9 residues pruned to eliminate duplicates Z: 17 9.970 1.653 0.504 0.499 0.875 0.438 CB 1.147 22 residues pruned to eliminate duplicates Z: 10 9.638 1.721 0.453 0.868 1.000 0.778 CB 0.939 12 residues pruned to eliminate duplicates Z: 8 8.398 1.775 0.617 0.881 1.000 1.000 CB 0.801 8 residues pruned to eliminate duplicates Z: 9 3.859 1.699 0.058 0.372 0.750 0.375 N 1.160 4 residues pruned to eliminate duplicates Z: 9 12.597 1.992 0.563 0.654 0.875 0.625 CB 1.417 8 residues pruned to eliminate duplicates Z: 8 8.825 1.950 0.767 0.589 0.714 0.571 N 1.245 8 residues pruned to eliminate duplicates Z: 20 7.470 1.716 0.427 0.276 0.737 0.368 CB 1.224 24 residues pruned to eliminate duplicates Z: 7 4.036 1.596 0.497 0.601 0.833 0.333 CB 0.751 7 residues pruned to eliminate duplicates Z: 7 10.906 1.889 0.546 0.686 1.000 0.833 CB 1.286 7 residues pruned to eliminate duplicates Z: 12 8.515 1.836 0.572 0.460 0.818 0.545 CB 1.133 15 residues pruned to eliminate duplicates Z: 7 12.589 1.843 0.860 0.716 1.000 0.667 N 1.233 7 residues pruned to eliminate duplicates Z: 9 11.527 1.820 0.445 0.527 1.000 0.750 CB 1.510 11 residues pruned to eliminate duplicates Z: 7 7.173 1.586 0.283 0.819 1.000 0.500 N 1.090 8 residues pruned to eliminate duplicates Z: 7 5.467 1.687 0.089 0.425 1.000 0.167 CB 1.312 7 residues pruned to eliminate duplicates Z: 9 7.987 1.690 0.132 0.605 1.000 0.500 N 1.335 9 residues pruned to eliminate duplicates Z: 6 5.236 1.591 0.729 0.414 0.800 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 11 4.706 1.534 0.504 0.221 0.700 0.300 N 1.278 9 residues pruned to eliminate duplicates 374 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 8 E: 8 F: 9 G: 7 H: 6 I: 7 J: 6 K: 12 L: 8 M: 8 N: 14 O: 6 P: 26 Q: 6 R: 13 S: 7 T: 9 U: 7 V: 17 W: 19 X: 13 Y: 10 Z: 8 Z: 18 Z: 11 Z: 13 Z: 14 Z: 18 Z: 16 Z: 12 Z: 6 Z: 13 CC for partial structure against native data = 10.26 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.490, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.572, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.675 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.684 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.695 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6367 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1122 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.011 2.203 0.298 0.668 1.000 0.583 CB 1.384 B: 6 14.186 2.341 0.267 0.716 1.000 0.400 N 1.759 6 residues pruned to eliminate duplicates C: 15 11.879 2.037 0.359 0.421 0.786 0.643 CB 1.585 D: 8 13.952 2.280 0.332 0.740 1.000 1.000 CB 1.400 8 residues pruned to eliminate duplicates E: 6 3.094 1.709 0.396 0.503 0.600 0.600 CB 0.964 6 residues pruned to eliminate duplicates F: 9 8.375 1.747 0.937 0.529 0.625 0.375 CB 1.360 8 residues pruned to eliminate duplicates G: 10 19.687 1.968 0.791 0.902 1.000 0.667 CB 1.329 H: 6 4.620 1.528 0.424 0.625 0.800 0.600 N 1.055 I: 6 3.260 1.974 0.818 0.299 0.800 0.600 CB 0.636 J: 16 11.959 2.010 0.390 0.375 0.867 0.467 CB 1.458 15 residues pruned to eliminate duplicates 6 1.796 1.527 0.312 0.287 0.600 0.200 CA 0.849 ? K: 9 5.434 1.872 0.310 0.304 0.875 0.875 N 1.114 6 residues pruned to eliminate duplicates L: 9 17.497 2.165 0.353 0.873 1.000 0.750 N 1.537 M: 9 9.014 2.074 0.046 0.416 1.000 0.625 CB 1.604 6 0.637 1.678 0.048 0.288 0.400 0.400 CB 0.514 ? N: 8 11.317 2.029 0.332 0.611 1.000 0.714 CB 1.424 O: 6 5.088 1.779 0.597 0.622 0.800 0.600 CB 0.892 P: 9 12.151 2.236 0.241 0.544 1.000 0.500 CB 1.483 Q: 15 19.226 1.892 0.363 0.824 1.000 0.643 CB 1.505 10 residues pruned to eliminate duplicates R: 6 9.894 1.907 0.727 0.626 0.800 0.600 CB 1.491 S: 21 8.628 1.936 0.307 0.269 0.750 0.350 CB 1.323 21 residues pruned to eliminate duplicates T: 10 7.214 2.057 0.191 0.455 0.667 0.556 CB 1.541 9 residues pruned to eliminate duplicates U: 10 9.443 1.782 0.477 0.588 0.889 0.667 CB 1.237 V: 7 5.839 1.659 0.672 0.634 1.000 0.667 CB 0.758 W: 7 2.622 1.550 0.488 0.305 0.500 0.333 C 1.153 X: 10 6.977 1.766 0.365 0.501 0.889 0.667 CB 1.085 10 residues pruned to eliminate duplicates Y: 6 2.844 1.767 0.079 0.525 0.800 0.400 CB 0.814 Z: 10 23.182 2.259 0.252 0.883 1.000 0.889 N 1.975 10 residues pruned to eliminate duplicates Z: 7 7.473 1.954 0.087 0.594 0.833 0.500 CB 1.576 Z: 13 20.130 2.016 0.581 0.826 0.917 0.667 CB 1.500 13 residues pruned to eliminate duplicates Z: 6 2.859 1.649 0.439 0.288 0.600 0.200 N 1.139 Z: 10 5.105 1.695 0.795 0.309 0.444 0.333 N 1.554 8 residues pruned to eliminate duplicates 6 1.412 1.664 0.212 0.352 0.400 0.400 CB 0.919 ? Z: 10 8.827 1.876 0.335 0.892 1.000 1.000 CB 0.844 Z: 10 3.246 1.744 0.167 0.604 0.667 0.444 CB 0.722 6 residues pruned to eliminate duplicates Z: 12 4.805 1.504 0.486 0.250 0.818 0.273 CB 1.056 Z: 6 7.568 1.768 0.447 0.740 0.800 0.800 N 1.333 Z: 6 7.504 2.113 0.117 0.634 0.800 0.800 N 1.567 6 residues pruned to eliminate duplicates Z: 6 2.610 1.591 0.334 0.295 0.600 0.400 N 1.153 6 residues pruned to eliminate duplicates Z: 10 5.475 1.697 0.253 0.656 0.778 0.778 CB 0.955 Z: 9 4.451 1.826 0.486 0.422 0.750 0.375 CB 0.839 Z: 13 6.862 1.625 0.432 0.282 0.833 0.250 N 1.305 Z: 10 14.175 2.152 0.167 0.797 1.000 0.778 CB 1.451 10 residues pruned to eliminate duplicates Z: 9 14.327 1.803 0.797 0.829 1.000 0.750 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 11.992 1.904 0.626 0.688 1.000 0.600 CB 1.459 Z: 8 12.483 2.012 0.324 0.750 1.000 0.857 CB 1.418 Z: 9 8.774 1.684 0.555 0.717 0.750 0.750 CA 1.298 9 residues pruned to eliminate duplicates Z: 12 9.363 1.677 0.438 0.839 1.000 0.909 CB 0.874 Z: 6 5.363 1.699 0.385 0.497 0.800 0.600 N 1.278 5 residues pruned to eliminate duplicates Z: 9 7.589 1.777 0.582 0.831 0.875 0.750 CB 0.819 9 residues pruned to eliminate duplicates Z: 12 7.251 1.667 0.542 0.388 0.818 0.273 CB 1.171 Z: 6 3.051 1.728 -0.249 0.249 1.000 0.200 CB 1.404 Z: 11 9.011 1.978 0.074 0.472 1.000 0.500 CB 1.379 Z: 6 3.688 2.234 -0.012 0.338 0.800 0.400 CB 1.115 Z: 6 3.914 1.745 0.161 0.520 0.800 0.400 O 1.059 Z: 7 13.695 1.957 0.564 0.882 1.000 1.000 N 1.322 Z: 8 5.222 1.885 0.404 0.447 0.714 0.429 CB 1.103 Z: 9 8.853 1.850 0.501 0.520 0.875 0.750 CB 1.263 16 residues pruned to eliminate duplicates Z: 9 3.666 1.560 0.566 0.312 0.750 0.375 CB 0.871 Z: 9 7.423 1.874 0.316 0.362 1.000 0.500 N 1.234 Z: 6 5.088 2.035 0.036 0.478 0.800 0.600 N 1.379 6 1.335 1.493 0.105 0.486 0.800 0.400 CB 0.459 ? Z: 8 6.260 1.810 0.187 0.418 0.857 0.429 O 1.400 8 residues pruned to eliminate duplicates Z: 10 6.021 1.812 0.329 0.509 0.889 0.333 CB 0.929 Z: 13 4.551 1.687 0.383 0.194 0.833 0.333 CB 0.974 Z: 6 4.864 1.869 0.222 0.578 1.000 0.400 CB 0.884 Z: 7 5.923 1.915 0.255 0.583 0.833 0.833 CB 1.115 6 residues pruned to eliminate duplicates Z: 13 15.632 2.066 0.341 0.570 1.000 0.667 CB 1.522 13 residues pruned to eliminate duplicates Z: 8 7.026 1.801 0.538 0.706 1.000 0.571 CB 0.795 8 residues pruned to eliminate duplicates Z: 12 23.329 2.122 0.398 0.869 1.000 0.909 N 1.732 8 residues pruned to eliminate duplicates Z: 17 9.729 1.862 0.545 0.436 0.750 0.500 CB 1.205 Z: 11 7.523 1.865 0.656 0.513 0.800 0.500 CB 0.950 12 residues pruned to eliminate duplicates Z: 7 6.342 1.662 0.553 0.622 1.000 0.333 CB 0.895 Z: 8 5.635 1.506 0.867 0.424 0.714 0.571 N 1.148 Z: 6 8.439 1.990 0.346 0.863 1.000 1.000 CB 1.033 Z: 6 4.738 1.697 0.350 0.547 0.800 0.400 CB 1.104 Z: 10 3.220 1.764 0.028 0.509 0.778 0.667 CB 0.754 7 residues pruned to eliminate duplicates Z: 9 4.101 1.764 0.234 0.374 0.625 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 9 11.413 1.766 0.693 0.840 1.000 0.875 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 4.321 1.709 0.374 0.398 0.857 0.429 CB 0.903 Z: 11 4.436 1.700 0.179 0.505 0.800 0.400 CB 0.871 8 residues pruned to eliminate duplicates Z: 11 8.212 1.796 0.232 0.581 0.900 0.600 CB 1.206 15 residues pruned to eliminate duplicates Z: 8 3.706 1.704 0.364 0.532 0.714 0.429 N 0.818 Z: 7 5.881 1.632 0.326 0.403 1.000 0.667 CB 1.228 Z: 11 7.101 1.665 0.402 0.550 0.800 0.700 N 1.146 6 residues pruned to eliminate duplicates Z: 12 5.494 1.643 0.339 0.366 0.818 0.545 N 1.063 9 residues pruned to eliminate duplicates Z: 6 8.203 1.822 0.736 0.530 1.000 0.600 N 1.127 6 residues pruned to eliminate duplicates Z: 13 12.889 2.149 0.080 0.688 0.917 0.500 CB 1.471 13 residues pruned to eliminate duplicates Z: 6 3.217 1.987 0.296 0.303 0.800 0.400 CB 0.870 5 residues pruned to eliminate duplicates Z: 7 2.749 1.840 0.172 0.266 0.667 0.333 CB 1.019 Z: 11 14.864 1.915 0.351 0.855 0.900 0.800 CB 1.491 11 residues pruned to eliminate duplicates Z: 6 9.297 1.926 0.962 0.786 0.800 0.600 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 4.531 1.482 0.396 0.386 0.857 0.714 CA 1.090 8 residues pruned to eliminate duplicates Z: 6 4.587 1.785 0.217 0.570 0.800 0.400 CB 1.104 Z: 12 9.376 1.882 0.369 0.329 0.909 0.818 N 1.456 9 residues pruned to eliminate duplicates Z: 7 4.489 1.626 0.301 0.793 0.833 0.500 CB 0.804 Z: 9 12.689 1.967 0.416 0.899 1.000 0.625 CB 1.151 Z: 11 10.235 1.966 0.253 0.547 0.900 0.500 CB 1.395 10 residues pruned to eliminate duplicates Z: 9 3.588 1.301 0.280 0.353 0.875 0.750 N 1.021 Z: 6 4.955 1.698 0.334 0.625 0.800 0.600 N 1.087 Z: 7 3.963 1.483 0.394 0.523 1.000 0.667 CB 0.766 Z: 7 2.759 1.616 0.493 0.249 0.667 0.333 N 0.935 6 1.402 1.563 -0.001 0.299 0.800 0.400 CB 0.628 ? Z: 9 3.109 1.488 0.575 0.399 0.500 0.500 C 1.043 6 1.872 1.792 -0.063 0.340 0.600 0.200 CB 0.989 ? Z: 7 3.440 1.634 0.188 0.473 0.667 0.500 O 1.116 6 residues pruned to eliminate duplicates Z: 8 10.478 1.715 0.703 0.547 1.000 0.714 N 1.295 Z: 7 3.649 1.624 0.223 0.492 0.833 0.667 CB 0.908 Z: 8 5.921 1.742 0.481 0.796 1.000 0.571 CB 0.669 8 residues pruned to eliminate duplicates Z: 8 4.037 1.835 0.059 0.660 1.000 0.714 CB 0.677 Z: 12 12.663 2.227 0.055 0.610 0.818 0.818 CB 1.788 21 residues pruned to eliminate duplicates Z: 13 8.750 1.677 0.522 0.539 0.917 0.583 CB 1.039 10 residues pruned to eliminate duplicates Z: 8 3.890 1.741 0.176 0.440 1.000 0.286 CB 0.764 5 residues pruned to eliminate duplicates Z: 7 4.584 1.415 1.192 0.758 1.000 0.667 CB 0.480 Z: 8 5.239 1.767 0.172 0.321 0.857 0.429 CB 1.358 Z: 10 5.962 1.756 0.320 0.455 0.778 0.222 CB 1.153 10 residues pruned to eliminate duplicates Z: 9 6.928 1.669 0.454 0.526 0.875 0.375 N 1.124 Z: 10 7.559 1.604 0.314 0.569 0.889 0.556 N 1.257 6 1.853 1.288 0.259 0.410 0.600 0.600 N 0.936 ? Z: 6 4.038 1.930 -0.203 0.511 0.800 0.600 CB 1.452 Z: 8 2.161 1.403 0.112 0.238 0.714 0.286 N 0.993 Z: 6 3.966 1.777 0.143 0.300 0.800 0.600 CB 1.365 Z: 6 4.905 1.956 0.599 0.363 0.600 0.600 CB 1.353 Z: 6 3.986 1.820 0.112 0.296 1.000 0.400 CB 1.106 Z: 11 9.508 1.762 0.347 0.839 0.800 0.700 CB 1.183 Z: 10 5.580 1.578 0.360 0.394 0.778 0.556 CB 1.247 6 1.197 1.212 0.802 0.298 0.400 0.400 CB 0.767 ? Z: 6 4.969 1.805 0.361 0.600 1.000 0.800 CB 0.823 5 residues pruned to eliminate duplicates Z: 13 6.102 1.883 0.289 0.519 0.750 0.417 CB 0.950 Z: 6 2.531 1.759 0.250 0.361 0.400 0.200 N 1.496 Z: 8 3.439 1.303 0.515 0.402 0.857 0.714 CB 0.852 Z: 17 11.645 1.892 0.263 0.584 0.812 0.438 CB 1.383 16 residues pruned to eliminate duplicates Z: 10 4.520 1.538 0.189 0.763 0.778 0.667 CB 0.839 Z: 6 8.106 1.817 0.542 0.740 1.000 0.800 CB 1.044 Z: 6 3.230 1.624 0.057 0.561 0.800 0.600 CB 0.992 5 residues pruned to eliminate duplicates Z: 8 7.998 1.694 0.256 0.749 1.000 1.000 CB 1.137 Z: 6 2.883 1.595 0.430 0.407 0.600 0.600 O 1.039 Z: 8 6.351 1.711 0.271 0.594 0.857 0.571 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 3.867 1.430 0.358 0.569 1.000 0.800 N 0.833 Z: 8 4.154 1.625 0.065 0.724 1.000 0.857 CB 0.742 Z: 14 10.804 1.729 0.401 0.525 0.923 0.769 CB 1.306 10 residues pruned to eliminate duplicates Z: 7 4.581 1.795 0.445 0.474 0.833 0.333 CB 0.888 Z: 7 5.257 1.704 0.446 0.319 1.000 0.500 CB 1.063 6 residues pruned to eliminate duplicates Z: 11 5.216 1.565 0.545 0.389 0.700 0.600 CB 1.096 Z: 13 6.180 1.638 0.139 0.451 0.917 0.750 CB 1.097 Z: 6 2.178 1.470 0.275 0.356 0.800 0.400 N 0.759 Z: 7 2.358 1.825 0.274 0.334 0.500 0.333 CB 0.993 Z: 7 5.764 1.637 0.458 0.393 0.833 0.667 CB 1.325 Z: 6 3.095 1.288 0.520 0.376 0.800 0.600 CB 1.008 Z: 6 3.225 1.310 1.023 0.385 0.600 0.600 CB 1.025 Z: 13 5.897 1.562 0.391 0.411 0.833 0.500 N 1.032 12 residues pruned to eliminate duplicates Z: 11 3.620 1.490 0.238 0.274 0.700 0.200 N 1.145 Z: 7 2.733 1.486 0.194 0.486 1.000 0.500 CB 0.638 Z: 6 7.595 1.854 0.247 0.788 1.000 0.800 N 1.141 8 1.850 1.190 0.430 0.222 0.857 0.286 CB 0.664 ? Z: 10 3.230 1.739 0.250 0.169 0.556 0.444 N 1.332 6 residues pruned to eliminate duplicates 6 1.680 1.286 0.410 0.265 0.600 0.400 CB 0.903 ? Z: 6 2.697 1.442 0.283 0.300 0.800 0.400 CB 1.019 Z: 8 5.616 1.780 0.366 0.372 0.857 0.571 N 1.168 8 residues pruned to eliminate duplicates Z: 7 2.637 1.265 0.185 0.269 1.000 0.500 CB 0.934 Z: 14 4.835 1.675 0.040 0.254 0.923 0.538 CB 1.106 13 residues pruned to eliminate duplicates 6 1.839 1.449 0.017 0.435 0.800 0.600 CB 0.746 ? Z: 7 4.895 1.414 0.493 0.736 0.833 0.667 O 0.920 7 residues pruned to eliminate duplicates Z: 13 8.828 1.786 0.395 0.496 0.917 0.667 CB 1.120 22 residues pruned to eliminate duplicates Z: 7 2.210 1.457 0.750 0.156 0.667 0.500 N 0.809 Z: 11 3.957 1.348 0.424 0.386 0.800 0.500 CB 0.920 Z: 7 9.364 1.837 0.483 0.656 1.000 0.833 CB 1.215 7 residues pruned to eliminate duplicates 6 1.923 1.251 0.682 0.356 0.600 0.400 CB 0.795 ? Z: 6 7.576 1.390 0.730 0.846 1.000 1.000 N 1.047 Z: 10 2.703 1.280 0.910 0.256 0.444 0.222 C 1.097 Z: 6 2.121 1.593 0.175 0.298 0.800 0.600 CB 0.795 Z: 7 2.826 1.610 0.144 0.291 0.667 0.333 N 1.189 Z: 13 5.681 1.590 0.376 0.418 0.833 0.667 CB 0.980 13 residues pruned to eliminate duplicates Z: 7 7.000 1.489 0.563 0.584 0.833 0.667 C 1.360 Z: 9 2.297 1.453 0.358 0.170 0.750 0.250 CB 0.819 6 1.470 1.209 0.072 0.343 0.600 0.400 O 1.003 ? Z: 6 3.283 1.846 0.412 0.456 1.000 0.600 CB 0.589 Z: 12 5.363 1.529 0.347 0.577 0.909 0.818 CB 0.802 12 residues pruned to eliminate duplicates Z: 8 6.077 1.711 0.188 0.666 1.000 0.286 CB 0.970 6 residues pruned to eliminate duplicates Z: 7 3.040 1.461 0.490 0.300 0.833 0.500 CB 0.855 Z: 8 4.454 1.665 0.700 0.459 1.000 0.714 CB 0.621 8 residues pruned to eliminate duplicates Z: 8 5.792 1.691 0.254 0.644 0.857 0.429 CB 1.053 Z: 18 6.331 1.750 0.426 0.252 0.706 0.647 CB 1.159 18 residues pruned to eliminate duplicates Z: 6 5.033 1.514 0.460 0.690 1.000 0.800 CB 0.855 Z: 7 2.431 1.343 0.388 0.174 0.833 0.167 CB 0.949 6 1.967 1.720 -0.058 0.327 0.600 0.400 CB 1.094 ? Z: 10 5.926 1.661 0.182 0.525 1.000 0.556 CB 0.982 Z: 9 12.057 1.887 0.453 0.608 1.000 0.625 N 1.403 11 residues pruned to eliminate duplicates Z: 7 6.804 1.448 0.922 0.469 1.000 0.667 CB 1.030 Z: 6 5.493 1.739 0.418 0.414 1.000 0.800 CB 1.090 Z: 10 4.265 1.806 0.075 0.368 0.778 0.333 CB 1.084 7 1.903 1.385 0.269 0.252 0.667 0.500 N 0.882 ? Z: 7 5.579 1.758 0.456 0.493 0.833 0.833 N 1.075 Z: 8 2.857 1.697 0.387 0.211 0.714 0.286 CB 0.904 6 0.974 1.129 0.415 0.351 0.800 0.400 CB 0.401 ? Z: 14 6.228 1.739 0.721 0.449 0.615 0.462 N 0.989 7 0.420 1.230 0.931 0.094 0.500 0.167 N 0.243 ? 6 1.927 1.413 0.190 0.441 0.800 0.400 CB 0.680 ? 7 1.085 1.374 0.392 0.388 0.500 0.333 CB 0.522 ? Z: 8 4.418 1.593 0.060 0.504 0.857 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 4.259 1.522 0.333 0.361 0.857 0.571 O 1.075 Z: 7 5.782 1.882 0.387 0.442 0.667 0.333 CB 1.440 7 residues pruned to eliminate duplicates Z: 7 2.695 1.355 0.322 0.452 0.667 0.333 CB 0.967 Z: 15 18.485 1.951 0.653 0.707 0.857 0.500 CB 1.481 15 residues pruned to eliminate duplicates Z: 6 3.292 1.704 0.942 0.115 0.800 0.400 CB 0.905 5 residues pruned to eliminate duplicates Z: 6 2.710 1.899 0.701 0.100 0.600 0.400 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 2.613 1.199 0.877 0.387 0.600 0.600 CB 0.976 Z: 9 5.636 1.595 0.472 0.376 0.750 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 3.652 1.732 0.287 0.334 0.714 0.571 CB 1.039 Z: 6 3.799 1.623 0.112 0.552 0.800 0.800 CB 1.117 Z: 7 3.507 1.539 0.691 0.211 0.833 0.500 N 0.929 7 0.755 1.031 0.345 0.340 0.667 0.333 CB 0.397 ? Z: 6 3.891 1.462 0.801 0.644 0.800 0.800 CB 0.722 Z: 8 6.136 1.617 0.187 0.675 0.857 0.571 CB 1.200 8 residues pruned to eliminate duplicates Z: 8 4.840 1.865 0.299 0.692 1.000 0.714 CB 0.634 8 residues pruned to eliminate duplicates Z: 8 5.025 1.842 0.461 0.351 0.857 0.714 CB 0.968 8 residues pruned to eliminate duplicates Z: 7 4.551 1.596 0.082 0.479 1.000 0.333 N 1.099 Z: 8 2.613 1.352 0.320 0.422 0.571 0.429 O 1.052 Z: 8 2.789 1.283 0.330 0.504 0.714 0.571 CB 0.861 Z: 12 16.958 1.999 0.676 0.599 1.000 0.909 CB 1.389 12 residues pruned to eliminate duplicates Z: 9 6.082 1.712 0.515 0.593 0.875 0.500 CB 0.868 9 residues pruned to eliminate duplicates Z: 14 6.144 1.634 0.426 0.459 0.846 0.462 N 0.901 Z: 8 2.646 1.296 0.775 0.300 0.714 0.429 CA 0.761 Z: 7 3.350 1.546 0.419 0.376 0.833 0.500 CB 0.854 Z: 6 3.908 1.428 0.303 0.654 0.800 0.800 CB 1.017 Using tripeptides from previous cycle as seeds Z: 6 2.560 1.277 0.439 0.272 0.800 0.600 C 1.009 5 residues pruned to eliminate duplicates Z: 6 2.230 1.465 0.707 0.220 0.600 0.600 O 0.923 Z: 6 3.328 1.484 0.470 0.360 0.800 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 10 6.366 1.918 0.434 0.447 0.889 0.333 CB 0.917 10 residues pruned to eliminate duplicates Z: 10 7.860 1.897 0.415 0.500 0.889 0.444 CB 1.098 10 residues pruned to eliminate duplicates Z: 8 10.394 2.047 0.542 0.577 0.857 0.714 CB 1.348 9 residues pruned to eliminate duplicates Z: 6 2.509 1.346 0.321 0.276 0.800 0.400 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 8.105 1.693 0.581 0.478 1.000 0.333 CB 1.264 7 residues pruned to eliminate duplicates Z: 6 9.324 2.113 0.520 0.339 1.000 0.800 CB 1.547 6 residues pruned to eliminate duplicates Z: 7 8.040 2.158 0.134 0.590 0.833 0.833 CB 1.477 7 residues pruned to eliminate duplicates Z: 6 3.343 1.715 0.111 0.366 1.000 0.400 CB 0.906 6 0.445 1.390 0.522 0.109 0.600 0.000 N 0.258 ? Z: 7 2.607 1.343 0.319 0.269 0.833 0.500 N 0.938 7 residues pruned to eliminate duplicates Z: 9 5.709 1.753 0.039 0.416 1.000 0.500 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 2.267 1.334 0.066 0.325 1.000 0.400 O 0.864 Z: 6 3.159 1.525 0.259 0.484 0.800 0.600 CA 0.935 6 residues pruned to eliminate duplicates Z: 7 9.207 2.022 0.243 0.711 1.000 0.833 CB 1.234 5 residues pruned to eliminate duplicates Z: 7 3.948 1.574 0.298 0.312 0.833 0.167 N 1.166 Z: 6 2.893 1.625 0.643 0.348 0.800 0.200 CA 0.714 Z: 6 6.407 1.606 0.737 0.288 1.000 0.800 CA 1.305 Z: 6 4.019 1.438 0.724 0.383 1.000 0.400 CB 0.821 6 residues pruned to eliminate duplicates Z: 19 8.310 1.963 0.357 0.304 0.722 0.444 CB 1.266 19 residues pruned to eliminate duplicates Z: 18 12.349 2.004 0.510 0.363 0.765 0.353 CB 1.499 16 residues pruned to eliminate duplicates Z: 6 5.862 1.843 0.633 0.438 0.800 0.400 O 1.161 6 residues pruned to eliminate duplicates Z: 11 8.258 1.890 0.671 0.431 0.700 0.300 CB 1.269 11 residues pruned to eliminate duplicates Z: 17 11.789 2.063 0.361 0.408 0.750 0.625 CB 1.542 16 residues pruned to eliminate duplicates Z: 6 5.357 1.438 0.662 0.418 1.000 1.000 C 1.093 6 residues pruned to eliminate duplicates Z: 6 11.437 2.012 0.244 0.705 1.000 0.400 CB 1.696 7 residues pruned to eliminate duplicates Z: 6 2.637 1.260 0.762 0.304 1.000 0.400 N 0.661 6 residues pruned to eliminate duplicates Z: 13 4.445 1.800 0.327 0.443 0.750 0.500 CB 0.759 9 residues pruned to eliminate duplicates Z: 6 3.813 1.609 0.297 0.486 0.800 0.600 CB 1.035 4 residues pruned to eliminate duplicates Z: 6 6.425 1.664 0.641 0.452 1.000 0.800 CB 1.105 5 residues pruned to eliminate duplicates Z: 7 8.227 1.899 -0.003 0.712 1.000 1.000 N 1.464 7 residues pruned to eliminate duplicates Z: 7 4.880 1.450 0.243 0.443 1.000 0.667 O 1.173 7 residues pruned to eliminate duplicates Z: 8 6.905 1.952 0.297 0.560 0.857 0.571 CB 1.135 Z: 6 3.466 1.319 0.395 0.457 1.000 0.200 CB 0.880 14 residues pruned to eliminate duplicates Z: 8 8.510 1.771 0.475 0.540 0.857 0.429 N 1.382 7 residues pruned to eliminate duplicates Z: 8 7.743 1.675 0.665 0.611 0.857 0.571 O 1.102 8 residues pruned to eliminate duplicates Z: 6 6.007 1.481 0.087 0.759 1.000 0.400 O 1.326 6 residues pruned to eliminate duplicates Z: 10 6.361 1.623 0.285 0.493 0.889 0.556 CB 1.151 10 residues pruned to eliminate duplicates Z: 7 5.632 1.893 0.270 0.534 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 5.190 1.593 0.178 0.455 1.000 0.800 N 1.295 6 residues pruned to eliminate duplicates Z: 6 2.129 1.436 0.751 0.269 0.600 0.400 O 0.820 4 residues pruned to eliminate duplicates Z: 6 5.782 1.481 0.662 0.441 1.000 0.400 CB 1.117 5 residues pruned to eliminate duplicates Z: 6 3.292 1.076 0.417 0.637 1.000 0.600 C 0.849 6 residues pruned to eliminate duplicates Z: 12 7.488 1.850 0.216 0.490 0.909 0.636 CB 1.115 Z: 7 10.015 2.028 0.378 0.571 1.000 1.000 CB 1.366 29 residues pruned to eliminate duplicates Z: 6 8.408 1.950 0.419 0.448 1.000 0.800 CA 1.434 6 residues pruned to eliminate duplicates Z: 10 12.489 1.975 0.525 0.489 1.000 0.667 CA 1.397 11 residues pruned to eliminate duplicates Z: 6 6.712 1.613 0.615 0.620 1.000 1.000 CA 1.030 6 residues pruned to eliminate duplicates Z: 7 7.054 2.005 0.126 0.402 1.000 0.833 CB 1.414 7 residues pruned to eliminate duplicates Z: 10 6.364 1.969 0.415 0.434 0.889 0.556 CB 0.917 13 residues pruned to eliminate duplicates Z: 8 5.718 1.426 0.438 0.822 1.000 1.000 O 0.797 10 residues pruned to eliminate duplicates Z: 7 6.755 1.323 0.773 0.748 1.000 0.667 O 0.942 7 residues pruned to eliminate duplicates Z: 9 7.436 1.688 0.326 0.441 0.875 0.250 CB 1.427 10 residues pruned to eliminate duplicates Z: 9 6.507 1.419 0.666 0.707 1.000 0.625 O 0.806 9 residues pruned to eliminate duplicates Z: 7 13.983 2.051 0.378 0.680 1.000 1.000 CA 1.711 Z: 9 6.226 1.610 0.220 0.721 0.875 0.625 CB 1.050 9 residues pruned to eliminate duplicates Z: 9 7.337 1.963 0.261 0.446 0.875 0.500 CB 1.265 16 residues pruned to eliminate duplicates Z: 10 11.557 1.947 0.667 0.458 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 7 4.229 2.012 0.150 0.309 0.667 0.667 CB 1.383 7 residues pruned to eliminate duplicates Z: 6 5.167 1.990 0.601 0.563 0.600 0.600 N 1.137 Z: 6 4.669 1.573 0.637 0.523 1.000 0.400 N 0.793 Z: 11 8.723 1.674 0.384 0.601 0.900 0.300 CB 1.201 12 residues pruned to eliminate duplicates Z: 18 16.395 1.800 0.482 0.674 0.882 0.529 CB 1.438 18 residues pruned to eliminate duplicates Z: 7 4.385 1.589 0.358 0.561 0.833 0.500 CA 0.938 7 residues pruned to eliminate duplicates Z: 16 11.098 1.842 0.408 0.569 0.867 0.467 CB 1.192 27 residues pruned to eliminate duplicates Z: 13 15.470 1.999 0.527 0.744 0.917 0.667 CB 1.283 13 residues pruned to eliminate duplicates Z: 9 12.614 2.123 0.511 0.639 0.875 0.375 CB 1.395 9 residues pruned to eliminate duplicates Z: 14 17.651 1.940 0.656 0.737 0.923 0.769 CB 1.334 12 residues pruned to eliminate duplicates Z: 13 19.228 1.978 0.780 0.789 0.750 0.500 CB 1.632 14 residues pruned to eliminate duplicates Z: 12 25.270 1.988 0.794 0.805 1.000 0.727 N 1.637 12 residues pruned to eliminate duplicates Z: 13 14.842 1.882 0.793 0.631 0.917 0.500 N 1.224 13 residues pruned to eliminate duplicates Z: 8 10.648 1.870 0.669 0.494 1.000 0.429 CB 1.298 8 residues pruned to eliminate duplicates Z: 12 19.406 2.040 0.690 0.655 0.909 0.455 CB 1.615 12 residues pruned to eliminate duplicates Z: 17 14.651 1.900 0.650 0.584 0.812 0.688 CB 1.327 17 residues pruned to eliminate duplicates Z: 11 6.034 1.553 0.529 0.461 0.800 0.200 CB 1.046 9 residues pruned to eliminate duplicates Z: 6 6.028 1.552 0.287 0.801 1.000 0.400 N 1.037 6 residues pruned to eliminate duplicates Z: 11 10.397 1.641 0.258 0.680 1.000 0.600 CB 1.349 13 residues pruned to eliminate duplicates Z: 7 6.524 1.588 0.323 0.874 1.000 0.833 CB 0.923 7 residues pruned to eliminate duplicates 7 1.548 1.685 -0.101 0.615 1.000 0.667 N 0.374 ? Z: 7 2.981 1.801 0.031 0.446 0.833 0.667 N 0.831 7 residues pruned to eliminate duplicates Z: 8 7.448 1.768 0.507 0.791 0.714 0.714 CB 1.146 Z: 12 13.221 1.911 0.602 0.888 0.909 0.818 CB 1.031 17 residues pruned to eliminate duplicates Z: 11 12.752 1.792 0.641 0.841 1.000 0.800 CB 1.023 9 residues pruned to eliminate duplicates Z: 12 15.540 1.885 0.503 0.903 1.000 0.909 CB 1.179 12 residues pruned to eliminate duplicates Z: 13 11.518 1.736 0.457 0.791 0.917 0.833 CB 1.111 13 residues pruned to eliminate duplicates Z: 8 10.286 1.958 0.535 0.707 0.857 0.571 CB 1.250 8 residues pruned to eliminate duplicates Z: 8 6.630 1.903 0.193 0.800 0.857 0.857 CB 0.991 8 residues pruned to eliminate duplicates Z: 11 10.156 1.843 0.637 0.622 0.800 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 12 8.142 1.713 0.554 0.448 0.909 0.636 CB 1.071 12 residues pruned to eliminate duplicates Z: 12 16.805 2.081 0.571 0.657 0.909 0.545 CB 1.474 40 residues pruned to eliminate duplicates Z: 11 21.729 2.026 0.671 0.861 1.000 0.700 CB 1.491 11 residues pruned to eliminate duplicates Z: 13 25.258 2.099 0.590 0.875 1.000 0.833 N 1.589 13 residues pruned to eliminate duplicates Z: 10 28.225 2.111 0.893 0.824 1.000 0.556 N 1.779 10 residues pruned to eliminate duplicates Z: 10 20.648 2.203 0.871 0.779 0.889 0.667 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 22.590 2.290 0.543 0.801 1.000 0.750 N 1.738 9 residues pruned to eliminate duplicates Z: 9 20.393 2.328 0.542 0.746 1.000 1.000 N 1.612 9 residues pruned to eliminate duplicates Z: 14 21.503 2.068 0.616 0.791 1.000 0.846 CB 1.382 13 residues pruned to eliminate duplicates Z: 13 22.729 2.126 0.391 0.847 1.000 0.750 CB 1.647 14 residues pruned to eliminate duplicates Z: 12 19.334 1.981 0.506 0.841 0.909 0.818 CB 1.603 12 residues pruned to eliminate duplicates Z: 14 21.832 2.079 0.532 0.821 1.000 0.923 CB 1.439 14 residues pruned to eliminate duplicates Z: 16 4.897 1.493 0.453 0.261 0.800 0.533 CB 0.957 18 residues pruned to eliminate duplicates Z: 7 5.417 1.487 0.588 0.384 1.000 0.500 O 1.059 7 residues pruned to eliminate duplicates Z: 9 4.137 1.817 0.198 0.450 0.750 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 10 10.537 1.786 0.681 0.550 0.889 0.444 CB 1.253 15 residues pruned to eliminate duplicates Z: 12 3.739 1.673 0.289 0.553 0.909 0.545 CB 0.546 15 residues pruned to eliminate duplicates Z: 11 7.869 1.714 0.324 0.672 1.000 0.700 CB 0.936 11 residues pruned to eliminate duplicates Z: 18 9.912 1.796 0.535 0.406 0.824 0.412 CB 1.169 19 residues pruned to eliminate duplicates Z: 11 9.355 1.702 0.540 0.869 1.000 0.700 CB 0.824 11 residues pruned to eliminate duplicates Z: 15 12.812 1.826 0.606 0.577 1.000 0.500 CB 1.084 16 residues pruned to eliminate duplicates Z: 11 7.443 1.641 0.377 0.826 1.000 0.800 CB 0.785 11 residues pruned to eliminate duplicates Z: 20 9.411 1.717 0.343 0.507 0.895 0.579 CB 1.039 20 residues pruned to eliminate duplicates Z: 20 9.481 1.728 0.402 0.513 0.895 0.526 CB 0.991 20 residues pruned to eliminate duplicates Z: 12 6.449 1.737 0.418 0.673 1.000 0.636 CB 0.673 12 residues pruned to eliminate duplicates Z: 14 9.843 1.888 0.327 0.431 0.846 0.385 CB 1.382 7 1.535 1.421 0.034 0.263 0.833 0.167 N 0.671 ? Z: 7 8.764 1.978 1.052 0.664 0.667 0.500 N 1.137 7 residues pruned to eliminate duplicates Z: 10 6.639 2.086 0.334 0.531 0.667 0.667 N 1.157 10 residues pruned to eliminate duplicates Z: 9 10.763 1.982 0.622 0.632 0.875 0.750 CB 1.196 15 residues pruned to eliminate duplicates Z: 6 4.990 1.901 0.162 0.713 0.800 0.400 N 1.041 6 residues pruned to eliminate duplicates Z: 17 6.683 1.827 0.246 0.366 0.688 0.438 CB 1.233 17 residues pruned to eliminate duplicates Z: 7 9.702 2.103 0.355 0.825 0.833 0.500 N 1.259 7 residues pruned to eliminate duplicates Z: 7 15.081 2.031 0.772 0.826 1.000 0.833 N 1.290 15 residues pruned to eliminate duplicates Z: 9 11.749 1.770 0.814 0.583 1.000 0.500 N 1.195 7 residues pruned to eliminate duplicates Z: 8 7.543 1.741 0.138 0.718 0.857 0.571 N 1.378 Z: 9 7.943 1.809 0.191 0.508 0.875 0.500 N 1.478 8 residues pruned to eliminate duplicates Z: 10 8.101 1.624 0.344 0.621 1.000 0.667 N 1.104 18 residues pruned to eliminate duplicates Z: 6 5.146 1.543 0.534 0.460 1.000 0.800 CB 1.013 6 residues pruned to eliminate duplicates Z: 12 5.172 1.698 0.440 0.323 0.727 0.455 CB 1.066 12 residues pruned to eliminate duplicates Z: 6 4.834 1.773 0.570 0.439 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 14 5.179 1.575 0.350 0.318 0.769 0.462 CB 1.074 372 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 7 E: 6 F: 11 G: 7 H: 6 I: 6 J: 12 K: 17 L: 13 M: 8 N: 7 O: 8 P: 10 Q: 7 R: 8 S: 18 T: 7 U: 14 V: 10 W: 8 X: 17 Y: 10 Z: 11 Z: 14 Z: 10 Z: 21 Z: 11 Z: 15 Z: 13 Z: 17 Z: 9 Z: 13 CC for partial structure against native data = 9.63 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.506, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6575 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1146 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.619 2.182 0.226 0.565 1.000 0.600 CB 1.196 B: 19 6.167 1.825 0.366 0.333 0.611 0.333 N 1.146 C: 10 5.151 1.611 0.909 0.414 0.667 0.222 CB 0.917 D: 8 9.308 2.047 0.335 0.395 1.000 0.714 CB 1.439 E: 19 5.106 1.860 0.478 0.226 0.667 0.333 CB 0.905 F: 20 7.760 1.675 0.390 0.298 0.842 0.526 N 1.138 8 residues pruned to eliminate duplicates G: 8 8.842 2.000 0.631 0.461 0.714 0.571 N 1.493 12 residues pruned to eliminate duplicates H: 7 7.065 1.691 0.594 0.384 1.000 0.667 CB 1.211 I: 11 17.067 1.935 0.638 0.852 1.000 0.900 CB 1.259 J: 6 6.467 2.232 0.391 0.458 0.600 0.400 N 1.621 6 residues pruned to eliminate duplicates K: 9 12.601 1.967 0.764 0.833 0.750 0.625 CB 1.284 L: 20 10.604 1.788 0.421 0.420 0.842 0.526 CB 1.235 M: 9 4.578 1.679 0.241 0.371 0.750 0.375 CB 1.189 N: 14 12.359 1.680 0.903 0.827 0.769 0.385 N 1.051 13 residues pruned to eliminate duplicates O: 7 6.088 1.654 0.984 0.650 0.667 0.667 CB 0.988 7 residues pruned to eliminate duplicates P: 7 5.157 1.703 -0.029 0.746 0.833 0.667 N 1.227 Q: 6 5.074 1.768 0.321 0.541 0.800 0.600 CB 1.166 6 residues pruned to eliminate duplicates R: 14 3.665 1.558 0.507 0.253 0.692 0.385 CB 0.831 S: 6 9.192 1.837 0.402 0.588 1.000 1.000 CB 1.466 T: 13 9.497 1.925 0.114 0.565 0.917 0.667 CB 1.310 13 residues pruned to eliminate duplicates U: 7 4.794 1.811 0.385 0.511 0.833 0.333 CB 0.926 V: 9 5.414 1.689 0.257 0.588 0.875 0.625 CB 0.947 W: 10 3.588 1.614 0.051 0.360 0.778 0.667 O 1.054 X: 9 16.132 2.011 0.390 0.853 1.000 1.000 N 1.509 9 residues pruned to eliminate duplicates Y: 7 3.669 1.531 0.254 0.788 0.833 0.833 N 0.727 Z: 7 12.441 2.125 0.482 0.642 1.000 0.667 CB 1.413 Z: 7 10.875 1.885 0.575 0.680 0.833 0.667 O 1.520 6 residues pruned to eliminate duplicates 7 1.678 1.372 0.116 0.242 0.500 0.333 O 1.206 ? Z: 8 5.851 1.804 -0.010 0.442 1.000 0.571 CB 1.313 6 1.984 2.120 -0.323 0.439 0.600 0.400 CB 1.097 ? Z: 7 7.715 2.078 0.411 0.547 0.667 0.667 CB 1.539 6 1.197 1.759 0.418 0.475 0.800 0.400 CB 0.275 ? Z: 7 7.270 1.777 0.298 0.873 1.000 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 10 3.284 1.595 0.585 0.201 0.778 0.667 CB 0.795 Z: 7 6.770 1.881 0.748 0.505 0.833 0.333 CB 1.004 Z: 10 2.758 1.614 0.601 0.336 0.778 0.556 CB 0.547 9 residues pruned to eliminate duplicates Z: 6 5.888 1.838 0.266 0.490 0.800 0.800 CB 1.428 Z: 11 5.780 1.660 0.316 0.325 0.800 0.300 CB 1.267 6 residues pruned to eliminate duplicates Z: 8 13.895 1.755 0.663 0.846 0.857 0.857 O 1.559 Z: 6 8.620 1.715 0.622 0.642 1.000 0.600 CB 1.213 Z: 7 3.902 1.832 0.320 0.300 0.833 0.333 CB 0.988 6 1.128 1.607 0.015 0.350 0.400 0.400 CB 0.911 ? Z: 10 4.599 1.730 0.236 0.359 0.889 0.667 CB 0.939 Z: 11 4.285 1.853 0.139 0.303 0.600 0.500 CB 1.333 10 residues pruned to eliminate duplicates Z: 6 5.537 1.862 0.210 0.447 1.000 0.800 CB 1.160 Z: 10 4.209 1.864 0.192 0.283 0.667 0.444 CB 1.210 Z: 9 5.143 1.869 0.240 0.410 1.000 0.500 CB 0.862 9 residues pruned to eliminate duplicates Z: 9 2.700 1.571 0.199 0.451 1.000 0.375 CB 0.533 Z: 8 13.982 2.160 0.354 0.646 0.857 0.571 CB 1.840 7 residues pruned to eliminate duplicates Z: 7 6.355 1.659 0.309 0.591 1.000 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 11 3.042 1.585 -0.063 0.396 0.800 0.500 CB 0.904 Z: 7 10.096 2.194 0.301 0.521 1.000 0.667 CB 1.414 Z: 15 6.746 1.694 0.256 0.434 0.857 0.643 CB 1.059 15 residues pruned to eliminate duplicates Z: 6 5.393 1.512 0.437 0.633 0.800 0.600 C 1.225 Z: 8 13.783 1.756 0.578 0.747 1.000 0.857 CB 1.508 7 residues pruned to eliminate duplicates Z: 14 7.172 1.629 0.370 0.578 0.923 0.692 N 0.896 Z: 6 5.125 1.704 0.342 0.751 1.000 0.800 CB 0.801 Z: 6 2.227 1.733 -0.302 0.492 0.800 0.800 CB 1.037 Z: 7 8.628 1.844 0.249 0.557 1.000 0.833 N 1.447 11 residues pruned to eliminate duplicates Z: 8 3.947 1.794 0.596 0.427 0.714 0.571 CB 0.786 Z: 9 5.274 1.713 0.446 0.672 0.625 0.500 N 1.028 Z: 13 9.457 1.800 0.283 0.520 1.000 0.667 CB 1.159 15 residues pruned to eliminate duplicates Z: 13 13.954 1.878 0.591 0.791 0.833 0.500 CB 1.253 13 residues pruned to eliminate duplicates Z: 7 3.639 1.347 0.431 0.394 0.833 0.333 C 1.035 Z: 7 4.826 1.684 0.288 0.519 0.833 0.333 N 1.070 Z: 7 3.186 1.407 0.769 0.270 0.833 0.333 N 0.815 Z: 14 9.444 1.727 0.286 0.476 0.923 0.615 CB 1.309 Z: 6 4.729 1.635 0.562 0.491 0.800 0.600 CA 1.044 Z: 6 4.373 1.705 0.449 0.484 1.000 0.600 CB 0.804 Z: 8 7.661 2.106 0.189 0.532 0.857 0.714 CB 1.307 7 residues pruned to eliminate duplicates Z: 14 6.935 1.709 0.170 0.357 0.923 0.462 CB 1.216 14 residues pruned to eliminate duplicates Z: 11 3.779 1.642 0.382 0.292 0.900 0.300 CB 0.739 11 residues pruned to eliminate duplicates Z: 16 7.016 1.724 0.283 0.326 0.800 0.467 N 1.240 Z: 7 5.683 1.723 0.163 0.633 0.833 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 5.869 1.598 0.191 0.543 0.800 0.300 CB 1.168 Z: 9 3.296 1.741 0.630 0.826 1.000 0.625 CB 0.310 Z: 6 3.442 1.481 0.669 0.482 0.600 0.600 N 1.057 Z: 7 2.012 1.555 -0.162 0.499 0.833 0.667 CB 0.757 Z: 9 4.093 1.637 0.022 0.472 0.750 0.500 N 1.187 Z: 9 3.787 1.497 0.357 0.255 0.875 0.250 CB 0.999 Z: 6 4.242 1.536 0.223 0.782 1.000 0.800 CB 0.788 Z: 14 10.705 1.780 0.335 0.496 1.000 0.538 CB 1.254 17 residues pruned to eliminate duplicates Z: 7 4.298 1.952 -0.160 0.512 0.833 0.333 N 1.269 7 residues pruned to eliminate duplicates Z: 9 12.162 1.714 0.554 0.613 1.000 0.500 CB 1.451 Z: 9 4.980 1.856 0.601 0.316 0.500 0.375 CB 1.452 Z: 11 5.596 1.784 0.574 0.304 0.800 0.300 N 0.979 11 residues pruned to eliminate duplicates Z: 10 6.124 1.711 0.236 0.513 0.778 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 6 2.317 1.446 0.192 0.587 1.000 0.400 CB 0.553 Z: 7 6.079 1.788 0.016 0.615 1.000 0.667 O 1.224 Z: 7 4.082 1.629 0.528 0.400 0.667 0.333 O 1.115 Z: 6 2.472 1.703 -0.279 0.246 1.000 0.400 N 1.207 6 1.205 1.643 0.023 0.658 0.400 0.400 CB 0.692 ? Z: 7 7.255 1.850 0.383 0.644 0.833 0.667 N 1.214 7 residues pruned to eliminate duplicates Z: 6 5.324 1.622 0.592 0.403 0.800 0.600 CA 1.276 Z: 15 7.187 1.732 0.227 0.302 0.857 0.357 CB 1.315 Z: 11 3.640 1.415 0.313 0.362 0.900 0.300 CB 0.799 Z: 7 3.026 1.468 0.352 0.568 0.833 0.667 CB 0.699 Z: 6 3.059 1.552 0.060 0.563 0.800 0.600 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 3.458 1.453 0.245 0.300 1.000 0.600 N 1.069 Z: 7 7.187 1.796 0.488 0.617 1.000 0.833 N 0.983 Z: 7 6.971 2.105 0.099 0.678 1.000 0.833 CB 1.045 6 residues pruned to eliminate duplicates Z: 7 7.082 1.820 0.574 0.523 0.833 0.667 CB 1.184 6 residues pruned to eliminate duplicates Z: 10 5.596 1.656 0.527 0.434 0.667 0.556 CB 1.185 Z: 6 5.187 1.791 1.060 0.792 0.600 0.600 N 0.811 6 residues pruned to eliminate duplicates Z: 8 6.243 1.538 0.366 0.723 0.714 0.571 CB 1.286 Z: 15 8.229 1.762 0.328 0.423 0.929 0.429 CB 1.097 15 residues pruned to eliminate duplicates Z: 7 5.016 1.492 0.528 0.562 0.833 0.167 CB 1.015 Z: 6 4.705 1.912 0.100 0.622 0.800 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 9 2.169 1.511 0.008 0.414 0.875 0.250 N 0.630 Z: 8 9.329 1.719 0.484 0.746 0.857 0.571 N 1.295 Z: 8 5.277 1.693 0.143 0.481 0.857 0.714 CA 1.225 Z: 6 4.353 1.527 0.284 0.823 0.800 0.600 CB 0.938 Z: 8 5.572 2.132 0.040 0.581 0.857 0.571 CB 1.024 Z: 9 5.418 1.631 0.853 0.186 0.750 0.375 N 1.231 7 1.427 1.399 0.122 0.395 0.833 0.333 CB 0.498 ? Z: 10 5.785 1.526 0.508 0.361 0.889 0.444 CB 1.095 6 1.331 1.333 0.708 0.290 0.800 0.400 CB 0.414 ? Z: 9 7.090 1.742 0.276 0.531 1.000 0.375 CB 1.094 9 residues pruned to eliminate duplicates Z: 10 6.057 1.600 0.452 0.572 0.889 0.333 CB 0.912 8 residues pruned to eliminate duplicates Z: 9 4.105 1.838 0.283 0.411 0.625 0.375 CB 1.081 9 residues pruned to eliminate duplicates Z: 11 3.619 1.614 0.282 0.215 0.700 0.200 CB 1.105 Z: 6 2.796 1.354 0.131 0.632 0.800 0.800 CB 0.902 Z: 12 15.793 1.835 0.531 0.814 1.000 0.545 N 1.289 9 residues pruned to eliminate duplicates Z: 10 6.361 1.505 0.509 0.522 0.778 0.444 CA 1.175 10 residues pruned to eliminate duplicates Z: 6 5.883 1.720 0.816 0.601 0.800 0.600 CB 0.956 Z: 10 10.277 1.692 0.562 0.816 1.000 0.889 CB 0.985 Z: 6 3.512 1.365 0.558 0.401 1.000 0.800 N 0.820 Z: 6 4.882 1.672 0.444 0.873 1.000 1.000 N 0.659 7 1.290 1.138 0.887 0.332 0.667 0.667 CB 0.442 ? Z: 6 6.849 1.654 0.337 0.548 1.000 0.600 N 1.321 11 residues pruned to eliminate duplicates Z: 7 3.043 1.423 0.755 0.441 0.833 0.500 N 0.635 Z: 7 4.459 1.644 0.152 0.600 0.833 0.667 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 3.320 1.758 -0.013 0.367 0.800 0.600 CB 1.233 6 1.661 1.295 0.091 0.336 0.600 0.400 CA 1.048 ? Z: 6 10.029 1.770 0.880 0.600 0.800 0.400 CB 1.532 Z: 11 2.312 1.334 0.237 0.191 0.700 0.300 N 0.915 8 1.417 1.534 0.247 0.214 0.714 0.286 CB 0.549 ? Z: 10 3.214 1.748 0.479 0.323 0.667 0.556 CB 0.755 20 residues pruned to eliminate duplicates Z: 6 2.656 1.444 0.251 0.459 0.800 0.600 CB 0.857 Z: 7 8.337 1.699 0.566 0.727 1.000 0.667 N 1.043 6 1.929 1.105 0.791 0.418 0.600 0.600 N 0.792 ? Z: 6 3.612 1.485 0.120 0.479 1.000 0.600 CB 0.992 Z: 7 4.607 1.361 0.515 0.502 1.000 0.667 CB 0.911 Z: 7 8.960 1.479 0.494 0.821 1.000 0.500 C 1.253 6 residues pruned to eliminate duplicates Z: 6 8.524 1.809 0.591 0.451 1.000 0.400 CA 1.392 Z: 8 2.626 1.493 0.107 0.418 0.857 0.714 CB 0.763 Z: 8 3.579 1.408 0.474 0.464 0.714 0.571 CB 0.946 Z: 8 11.278 1.579 0.732 0.829 1.000 0.857 CB 1.172 Z: 8 2.672 1.547 0.547 0.165 0.714 0.429 O 0.888 Z: 13 6.602 1.715 0.458 0.477 0.667 0.333 CB 1.171 13 residues pruned to eliminate duplicates Z: 11 2.664 1.549 0.446 0.228 0.500 0.300 CB 1.033 Z: 10 5.001 1.596 0.476 0.377 0.667 0.556 CB 1.210 10 residues pruned to eliminate duplicates Z: 8 2.201 1.653 0.566 0.213 0.571 0.429 CB 0.789 Z: 7 2.929 1.503 0.441 0.391 0.667 0.500 N 0.929 Z: 13 4.171 1.647 0.565 0.456 0.667 0.417 N 0.733 6 residues pruned to eliminate duplicates Z: 9 3.030 1.479 0.503 0.432 0.750 0.500 CB 0.690 Z: 9 2.256 1.262 0.071 0.297 0.750 0.375 N 0.987 Z: 9 2.918 1.541 0.406 0.232 0.625 0.250 CB 1.041 Z: 6 5.667 1.821 0.317 0.415 0.800 0.200 CB 1.443 Z: 6 2.395 1.430 0.530 0.282 0.800 0.400 CB 0.782 Z: 8 3.699 1.170 0.703 0.385 0.857 0.571 CA 0.925 6 1.767 1.451 -0.153 0.424 0.800 0.600 CB 0.870 ? Z: 6 3.054 1.555 0.159 0.299 1.000 0.600 N 0.949 Z: 6 3.694 1.758 0.010 0.493 1.000 0.200 CB 0.938 6 residues pruned to eliminate duplicates Z: 7 2.401 1.493 0.141 0.252 0.667 0.333 CB 1.147 Z: 6 2.749 1.235 0.422 0.412 0.800 0.400 O 0.960 Z: 13 5.683 1.436 0.567 0.439 0.917 0.583 CB 0.847 14 residues pruned to eliminate duplicates Z: 6 2.660 1.239 0.364 0.464 0.800 0.600 O 0.912 Z: 6 3.040 1.741 0.156 0.240 0.800 0.800 CB 1.140 Z: 8 2.134 1.189 0.388 0.356 0.571 0.286 N 0.999 Z: 9 3.466 1.308 0.261 0.348 0.875 0.500 CB 1.002 Z: 6 3.509 1.712 0.441 0.663 1.000 0.800 CB 0.547 Z: 12 5.003 1.745 0.272 0.608 1.000 0.455 CB 0.613 8 residues pruned to eliminate duplicates Z: 6 2.312 1.299 0.255 0.282 0.800 0.600 CB 1.013 Z: 7 2.195 1.578 1.003 0.552 0.833 0.833 CB 0.323 Z: 7 2.380 1.234 0.392 0.352 0.833 0.500 CB 0.797 7 1.942 1.561 0.127 0.507 1.000 0.667 CB 0.448 ? Z: 9 3.234 1.184 0.421 0.430 0.875 0.500 CA 0.835 Z: 9 2.385 1.366 0.152 0.381 0.750 0.375 CB 0.811 Z: 7 7.793 1.676 0.322 0.727 0.833 0.833 N 1.404 Z: 6 5.302 1.682 0.281 0.487 1.000 0.600 CA 1.116 7 1.795 1.109 0.339 0.447 0.833 0.500 CB 0.625 ? Z: 6 3.110 1.227 0.326 0.507 0.800 0.800 CB 1.061 Z: 11 2.613 1.473 0.181 0.218 0.700 0.300 N 0.945 Z: 7 3.200 1.629 0.100 0.516 1.000 0.833 CB 0.717 Z: 7 2.310 1.759 0.632 0.083 0.500 0.333 CB 1.127 6 1.145 1.281 0.491 0.100 0.600 0.400 CA 0.745 ? Z: 9 6.318 1.593 0.335 0.540 0.750 0.500 CB 1.346 Z: 6 2.394 1.334 0.207 0.403 0.800 0.800 O 0.920 Z: 6 2.283 0.882 0.604 0.791 1.000 0.600 CB 0.559 Z: 8 6.174 1.856 0.392 0.437 0.714 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 7 3.232 1.198 0.842 0.296 1.000 0.333 CB 0.752 Z: 11 3.915 1.317 0.512 0.512 0.800 0.400 CB 0.768 Z: 7 2.362 1.203 0.476 0.245 1.000 0.500 CB 0.728 Z: 7 3.289 1.304 0.192 0.477 0.833 0.667 CB 1.062 Z: 7 5.302 1.714 0.477 0.430 0.833 0.500 CB 1.103 Z: 9 2.550 1.229 0.638 0.290 0.625 0.375 N 0.907 Z: 8 2.834 1.363 0.356 0.348 0.714 0.286 CB 0.957 6 1.560 1.202 0.256 0.100 0.800 0.200 CB 0.962 ? Z: 6 3.560 1.163 0.499 0.581 1.000 0.600 N 0.845 7 1.195 1.425 0.217 0.256 0.667 0.500 CB 0.558 ? Z: 8 2.272 1.273 0.247 0.213 0.857 0.429 C 0.885 Z: 6 2.552 1.233 0.552 0.551 0.800 0.600 CB 0.709 Z: 6 2.383 1.140 0.822 0.627 1.000 0.400 CB 0.456 Using tripeptides from previous cycle as seeds Z: 8 8.881 1.737 0.411 0.755 0.857 0.286 CA 1.273 8 residues pruned to eliminate duplicates Z: 8 12.423 1.753 0.647 0.817 1.000 0.714 CA 1.235 8 residues pruned to eliminate duplicates Z: 8 14.813 1.803 0.782 0.789 1.000 0.857 CA 1.353 9 residues pruned to eliminate duplicates Z: 8 10.240 1.796 0.560 0.763 0.857 0.714 CA 1.277 8 residues pruned to eliminate duplicates Z: 8 12.631 1.889 0.579 0.697 1.000 0.714 CB 1.336 9 residues pruned to eliminate duplicates Z: 8 14.579 1.813 0.620 0.857 1.000 1.000 CA 1.383 7 residues pruned to eliminate duplicates Z: 6 10.826 1.943 0.562 0.784 1.000 0.800 CA 1.243 6 residues pruned to eliminate duplicates Z: 8 4.700 1.801 0.235 0.284 1.000 0.286 CB 1.019 5 residues pruned to eliminate duplicates Z: 6 2.962 1.579 0.354 0.378 0.800 0.600 CA 0.882 6 residues pruned to eliminate duplicates Z: 10 6.586 1.688 0.450 0.294 0.889 0.444 CA 1.270 11 residues pruned to eliminate duplicates Z: 7 4.661 1.743 0.856 0.313 0.667 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 12 6.655 1.790 0.640 0.285 0.727 0.455 CB 1.197 11 residues pruned to eliminate duplicates Z: 7 3.466 1.370 0.690 0.349 0.833 0.333 N 0.864 Z: 6 3.233 1.266 0.458 0.426 0.800 0.400 CB 1.057 6 residues pruned to eliminate duplicates Z: 13 13.082 1.899 0.497 0.468 1.000 0.667 CB 1.373 Z: 7 3.150 1.447 0.343 0.438 1.000 0.500 CB 0.706 7 residues pruned to eliminate duplicates Z: 12 9.649 1.929 0.739 0.293 0.818 0.455 CB 1.338 12 residues pruned to eliminate duplicates Z: 12 5.225 1.950 0.013 0.350 0.909 0.545 CB 1.032 12 residues pruned to eliminate duplicates Z: 8 2.818 2.000 -0.283 0.325 0.857 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 8 6.177 1.880 0.464 0.358 0.857 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 11 5.129 1.998 0.325 0.416 0.700 0.500 CB 0.955 11 residues pruned to eliminate duplicates Z: 8 6.362 1.680 0.465 0.601 0.714 0.429 N 1.243 8 residues pruned to eliminate duplicates Z: 13 11.082 1.807 0.722 0.348 0.917 0.250 CB 1.324 14 residues pruned to eliminate duplicates Z: 6 2.417 1.229 0.370 0.442 0.800 0.800 N 0.852 6 residues pruned to eliminate duplicates Z: 7 4.962 1.581 0.856 0.369 0.833 0.333 N 0.953 7 residues pruned to eliminate duplicates Z: 6 8.425 2.199 0.392 0.595 1.000 0.800 CB 1.124 11 residues pruned to eliminate duplicates Z: 6 2.168 1.235 0.452 0.189 0.800 0.200 CB 0.981 Z: 6 7.265 1.615 1.139 0.458 0.800 0.400 O 1.227 Z: 7 3.928 1.679 0.245 0.301 1.000 0.500 CB 0.958 Z: 7 3.854 1.538 0.178 0.448 1.000 0.667 CB 0.916 7 residues pruned to eliminate duplicates Z: 10 5.126 1.816 0.370 0.367 0.667 0.222 N 1.189 10 residues pruned to eliminate duplicates Z: 6 4.044 1.707 0.237 0.311 0.800 0.400 CB 1.320 8 residues pruned to eliminate duplicates Z: 7 4.668 1.492 0.501 0.313 0.833 0.667 CA 1.255 Z: 7 7.719 1.654 0.688 0.505 1.000 0.833 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 7.526 1.937 0.721 0.320 0.800 0.600 N 1.540 6 residues pruned to eliminate duplicates Z: 12 4.911 1.853 0.141 0.307 0.727 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 8 7.789 1.980 0.399 0.451 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 11 7.482 1.841 0.310 0.409 0.800 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 16 8.203 1.769 0.272 0.414 0.867 0.600 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 3.470 1.700 0.135 0.403 0.800 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 8 7.047 2.111 -0.093 0.716 1.000 0.714 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 5.186 1.932 -0.046 0.445 1.000 0.333 N 1.216 7 residues pruned to eliminate duplicates Z: 8 3.212 1.713 0.503 0.251 0.714 0.429 CB 0.879 8 residues pruned to eliminate duplicates Z: 6 3.433 1.784 0.577 0.279 0.600 0.400 N 1.167 7 residues pruned to eliminate duplicates Z: 6 3.146 1.755 0.201 0.268 0.800 0.800 CB 1.087 Z: 6 5.034 1.875 0.080 0.475 1.000 0.400 CB 1.140 Z: 6 6.580 1.949 0.182 0.503 1.000 0.200 N 1.274 Z: 6 4.415 1.541 0.624 0.470 0.800 0.600 CB 1.017 6 residues pruned to eliminate duplicates Z: 10 7.832 1.727 0.637 0.471 0.889 0.444 CB 1.070 28 residues pruned to eliminate duplicates Z: 6 2.335 1.369 0.525 0.299 0.800 0.400 CB 0.783 6 residues pruned to eliminate duplicates Z: 6 2.698 1.595 0.138 0.341 0.800 0.600 O 0.988 Z: 8 7.817 1.757 0.619 0.602 0.714 0.571 CB 1.320 9 residues pruned to eliminate duplicates Z: 8 6.948 1.684 0.591 0.608 0.857 0.714 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 14.768 1.706 0.969 0.782 1.000 0.500 N 1.400 8 residues pruned to eliminate duplicates Z: 6 8.356 1.699 0.763 0.754 0.800 0.600 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 6.733 1.795 0.301 0.599 0.800 0.600 N 1.467 6 residues pruned to eliminate duplicates Z: 9 7.531 1.642 0.204 0.590 1.000 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 10 2.346 1.531 0.346 0.244 0.778 0.222 CB 0.656 10 residues pruned to eliminate duplicates Z: 8 4.619 1.549 0.047 0.657 1.000 0.429 CB 0.930 8 residues pruned to eliminate duplicates Z: 6 5.055 1.834 0.191 0.679 0.800 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 6 5.224 1.660 0.348 0.735 1.000 1.000 CB 0.845 6 residues pruned to eliminate duplicates Z: 7 4.575 1.820 0.299 0.392 0.833 0.500 CB 1.063 7 residues pruned to eliminate duplicates Z: 6 2.643 1.412 0.463 0.277 0.800 0.600 CB 0.920 Z: 8 10.950 1.990 0.595 0.602 1.000 1.000 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 7.285 1.971 0.301 0.484 1.000 1.000 CA 1.291 6 residues pruned to eliminate duplicates Z: 14 10.374 1.871 0.295 0.486 1.000 0.769 CB 1.205 14 residues pruned to eliminate duplicates Z: 6 2.930 1.237 0.351 0.438 1.000 0.600 C 0.836 4 residues pruned to eliminate duplicates Z: 8 11.615 1.516 0.723 0.831 1.000 1.000 N 1.263 11 residues pruned to eliminate duplicates Z: 8 12.489 1.544 0.896 0.830 1.000 1.000 O 1.213 7 residues pruned to eliminate duplicates Z: 8 11.113 1.557 0.573 0.802 1.000 0.857 O 1.317 8 residues pruned to eliminate duplicates Z: 6 5.948 1.571 0.273 0.663 1.000 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 9 11.948 1.783 0.528 0.745 0.875 0.250 CB 1.423 7 residues pruned to eliminate duplicates Z: 8 7.876 1.499 0.628 0.756 0.857 0.429 N 1.133 8 residues pruned to eliminate duplicates Z: 6 6.871 1.734 0.299 0.676 1.000 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 9 7.954 1.716 0.563 0.585 0.875 0.375 CB 1.104 9 residues pruned to eliminate duplicates Z: 15 7.782 1.559 0.362 0.471 0.929 0.500 CB 1.087 20 residues pruned to eliminate duplicates Z: 8 5.004 1.388 0.705 0.590 0.857 0.429 N 0.856 8 residues pruned to eliminate duplicates Z: 10 7.633 1.616 0.654 0.516 0.889 0.444 N 1.054 10 residues pruned to eliminate duplicates Z: 15 5.402 1.660 0.738 0.383 0.929 0.500 N 0.610 15 residues pruned to eliminate duplicates Z: 14 7.465 1.753 0.385 0.407 0.923 0.308 CB 1.018 23 residues pruned to eliminate duplicates Z: 8 7.531 1.475 0.571 0.624 1.000 0.857 N 1.093 8 residues pruned to eliminate duplicates Z: 11 6.814 1.645 0.458 0.439 0.800 0.400 CB 1.196 11 residues pruned to eliminate duplicates Z: 11 5.080 1.696 0.264 0.479 0.800 0.400 N 0.956 11 residues pruned to eliminate duplicates Z: 13 10.690 1.833 0.574 0.681 0.750 0.333 CB 1.208 21 residues pruned to eliminate duplicates Z: 10 14.693 1.934 0.624 0.756 0.889 0.667 N 1.397 10 residues pruned to eliminate duplicates Z: 9 7.969 1.960 0.562 0.456 0.625 0.375 CB 1.541 9 residues pruned to eliminate duplicates Z: 16 9.884 1.861 0.346 0.499 0.733 0.333 N 1.390 25 residues pruned to eliminate duplicates Z: 12 9.731 1.842 0.810 0.499 0.636 0.455 CB 1.384 12 residues pruned to eliminate duplicates Z: 13 17.003 1.899 0.710 0.623 0.917 0.417 CB 1.469 13 residues pruned to eliminate duplicates Z: 13 13.953 1.801 0.988 0.725 0.750 0.333 N 1.225 13 residues pruned to eliminate duplicates Z: 10 6.281 1.714 0.364 0.387 0.778 0.444 N 1.298 10 residues pruned to eliminate duplicates Z: 7 10.119 2.294 0.119 0.574 1.000 0.500 N 1.498 7 residues pruned to eliminate duplicates Z: 10 6.438 1.993 0.424 0.517 0.556 0.333 CB 1.339 10 residues pruned to eliminate duplicates Z: 12 9.203 1.860 0.529 0.471 0.727 0.545 N 1.382 12 residues pruned to eliminate duplicates Z: 6 3.542 1.681 0.190 0.353 0.800 0.400 N 1.161 Z: 9 11.182 1.772 0.363 0.769 1.000 0.750 CB 1.291 Z: 7 8.460 1.483 0.578 0.792 1.000 0.667 CA 1.142 Z: 6 5.471 1.629 0.214 0.787 0.800 0.400 CA 1.201 6 residues pruned to eliminate duplicates Z: 7 11.891 1.736 0.831 0.681 1.000 0.667 CA 1.294 7 residues pruned to eliminate duplicates Z: 8 14.450 1.709 0.657 0.838 1.000 0.571 N 1.442 21 residues pruned to eliminate duplicates Z: 8 9.505 1.733 0.357 0.748 0.857 0.571 CA 1.429 8 residues pruned to eliminate duplicates Z: 8 9.394 1.813 0.193 0.805 1.000 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 11 9.491 1.697 0.260 0.653 0.900 0.600 CB 1.352 19 residues pruned to eliminate duplicates Z: 6 10.767 1.861 0.747 0.697 1.000 0.800 N 1.237 8 residues pruned to eliminate duplicates Z: 6 7.519 1.952 0.540 0.784 0.800 0.800 N 1.089 6 residues pruned to eliminate duplicates Z: 6 6.527 1.963 0.264 0.698 0.800 0.600 N 1.227 6 residues pruned to eliminate duplicates Z: 12 14.613 1.887 0.546 0.911 1.000 1.000 CB 1.070 14 residues pruned to eliminate duplicates Z: 13 13.125 1.824 0.574 0.861 0.917 0.833 CB 1.058 13 residues pruned to eliminate duplicates Z: 11 8.215 1.846 0.525 0.703 0.800 0.500 N 0.959 11 residues pruned to eliminate duplicates Z: 7 2.210 1.775 0.509 0.658 0.667 0.500 CB 0.436 7 residues pruned to eliminate duplicates Z: 6 5.195 1.995 0.748 0.851 1.000 0.400 CB 0.493 6 residues pruned to eliminate duplicates Z: 10 9.733 1.889 0.880 0.686 0.889 0.778 CB 0.866 10 residues pruned to eliminate duplicates Z: 6 8.238 2.150 0.381 0.868 1.000 1.000 CB 0.907 6 residues pruned to eliminate duplicates 6 0.127 1.933 0.914 0.492 0.800 0.600 CB 0.019 ? Z: 11 10.823 1.732 0.813 0.826 0.800 0.500 CB 1.027 11 residues pruned to eliminate duplicates Z: 7 6.399 1.872 0.090 0.747 1.000 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 11 7.710 1.830 0.361 0.550 0.900 0.700 N 1.036 11 residues pruned to eliminate duplicates Z: 7 3.683 1.957 0.820 0.359 0.500 0.333 CB 0.983 7 residues pruned to eliminate duplicates Z: 8 2.889 1.948 0.358 0.401 0.571 0.286 N 0.802 8 residues pruned to eliminate duplicates Z: 9 5.900 2.015 0.776 0.499 0.625 0.500 N 0.933 9 residues pruned to eliminate duplicates Z: 12 9.813 1.849 0.329 0.562 0.909 0.545 CB 1.246 8 residues pruned to eliminate duplicates Z: 11 11.724 1.777 0.460 0.757 1.000 0.700 CB 1.138 11 residues pruned to eliminate duplicates Z: 12 17.115 1.863 0.452 0.839 1.000 0.818 CB 1.424 12 residues pruned to eliminate duplicates Z: 11 20.109 1.938 0.796 0.846 1.000 0.600 CB 1.357 11 residues pruned to eliminate duplicates Z: 7 4.552 1.902 0.730 0.677 0.500 0.333 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 10.438 1.856 0.524 0.511 0.857 0.429 CB 1.610 6 residues pruned to eliminate duplicates Z: 6 2.481 1.384 -0.069 0.268 1.000 0.200 CA 1.121 6 residues pruned to eliminate duplicates Z: 10 6.165 1.781 0.257 0.450 0.778 0.556 CB 1.242 9 residues pruned to eliminate duplicates Z: 8 5.514 1.630 0.232 0.553 1.000 0.571 CB 0.986 9 residues pruned to eliminate duplicates Z: 9 5.895 1.451 0.315 0.744 0.875 0.375 CB 1.003 9 residues pruned to eliminate duplicates Z: 15 6.089 1.602 0.121 0.479 0.786 0.500 CB 1.179 15 residues pruned to eliminate duplicates Z: 16 6.561 1.667 0.080 0.458 1.000 0.400 CB 0.982 16 residues pruned to eliminate duplicates Z: 8 3.793 1.472 0.199 0.571 0.857 0.571 CB 0.884 7 residues pruned to eliminate duplicates Z: 7 5.902 1.474 0.414 0.728 1.000 0.833 CB 0.941 7 residues pruned to eliminate duplicates Z: 8 4.656 1.552 0.004 0.691 1.000 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 11 5.097 1.661 0.124 0.424 0.800 0.600 CB 1.168 8 residues pruned to eliminate duplicates Z: 7 10.958 1.807 0.738 0.850 1.000 0.500 N 1.055 14 residues pruned to eliminate duplicates Z: 7 10.742 1.921 0.611 0.874 0.833 0.500 N 1.237 6 residues pruned to eliminate duplicates Z: 6 11.972 2.088 0.564 0.821 1.000 0.400 N 1.241 6 residues pruned to eliminate duplicates Z: 9 9.128 1.934 0.616 0.596 0.875 0.375 CB 1.076 9 residues pruned to eliminate duplicates Z: 6 10.090 2.047 0.694 0.723 1.000 0.600 N 1.064 6 residues pruned to eliminate duplicates Z: 10 6.890 1.670 0.500 0.576 1.000 0.556 CB 0.852 8 residues pruned to eliminate duplicates Z: 10 11.146 1.864 0.885 0.597 0.889 0.778 CB 1.085 9 residues pruned to eliminate duplicates Z: 6 10.280 1.799 0.403 0.806 1.000 0.800 N 1.395 7 residues pruned to eliminate duplicates Z: 8 8.804 1.666 0.572 0.706 0.857 0.571 N 1.229 8 residues pruned to eliminate duplicates Z: 10 8.817 1.924 0.366 0.509 0.778 0.333 CB 1.425 20 residues pruned to eliminate duplicates Z: 6 9.600 1.730 0.440 0.814 1.000 0.600 N 1.311 6 residues pruned to eliminate duplicates Z: 9 12.807 1.932 0.489 0.667 0.875 0.500 N 1.542 9 residues pruned to eliminate duplicates Z: 8 4.219 1.661 0.615 0.326 0.714 0.286 CB 1.008 354 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 7 E: 6 F: 9 G: 7 H: 6 I: 11 J: 7 K: 6 L: 6 M: 6 N: 6 O: 6 P: 7 Q: 7 R: 6 S: 8 T: 8 U: 13 V: 17 W: 6 X: 6 Y: 8 Z: 13 Z: 6 Z: 9 Z: 7 Z: 15 Z: 11 Z: 22 Z: 9 Z: 14 Z: 13 Z: 18 Z: 11 Z: 10 Z: 6 CC for partial structure against native data = 9.69 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.500, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6527 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1123 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.566 2.307 0.193 0.565 0.833 0.500 CB 1.432 B: 10 15.299 2.075 0.377 0.570 1.000 0.556 CB 1.668 C: 8 10.441 2.019 0.687 0.539 0.714 0.429 CB 1.560 D: 7 4.827 1.959 0.214 0.423 0.833 0.833 CB 1.076 E: 10 10.809 1.945 0.840 0.821 0.889 0.778 CB 0.857 F: 8 6.744 1.627 0.664 0.822 0.857 0.714 CB 0.830 G: 8 7.605 1.697 0.281 0.597 0.857 0.429 N 1.406 H: 6 7.371 1.942 0.385 0.446 1.000 0.600 CB 1.296 6 residues pruned to eliminate duplicates I: 7 8.202 1.846 0.471 0.826 0.833 0.833 N 1.116 J: 7 6.947 2.202 0.572 0.524 0.667 0.333 CB 1.200 7 residues pruned to eliminate duplicates K: 8 4.463 1.955 0.441 0.486 0.714 0.286 CB 0.850 8 residues pruned to eliminate duplicates L: 6 6.799 1.894 0.348 0.556 1.000 0.600 CB 1.128 M: 10 5.765 1.903 0.264 0.527 0.778 0.556 CB 1.001 N: 6 6.681 1.832 0.282 0.628 1.000 0.400 CB 1.128 O: 6 8.561 1.651 0.394 0.703 1.000 1.000 N 1.383 P: 7 7.945 1.847 0.296 0.563 0.833 0.667 O 1.529 Q: 17 22.302 1.889 0.674 0.842 0.938 0.562 CB 1.401 R: 8 6.439 1.803 0.701 0.756 0.857 0.714 CB 0.737 8 residues pruned to eliminate duplicates S: 10 4.313 1.654 0.275 0.648 0.667 0.222 CB 0.891 T: 8 15.804 1.765 0.773 0.881 1.000 0.857 CB 1.382 U: 18 10.003 1.811 0.219 0.501 0.941 0.529 CB 1.167 10 residues pruned to eliminate duplicates V: 19 12.182 1.873 0.454 0.707 0.778 0.611 CB 1.123 15 residues pruned to eliminate duplicates W: 6 4.517 1.648 0.505 0.295 0.800 0.600 O 1.280 X: 17 11.936 1.868 0.544 0.493 0.812 0.688 CB 1.282 18 residues pruned to eliminate duplicates Y: 7 3.010 1.429 0.478 0.401 0.667 0.500 N 0.969 Z: 6 6.376 1.732 0.044 0.759 1.000 1.000 N 1.252 Z: 10 6.829 1.793 0.502 0.316 0.778 0.333 N 1.331 Z: 6 2.060 1.796 -0.041 0.288 0.800 0.400 CB 0.849 Z: 7 4.466 1.731 0.568 0.301 0.667 0.333 N 1.259 9 residues pruned to eliminate duplicates Z: 7 6.223 1.429 0.714 0.778 1.000 0.667 CB 0.811 Z: 12 14.062 1.840 0.654 0.786 0.909 0.727 CB 1.192 Z: 8 8.925 1.697 0.464 0.846 1.000 0.714 CB 1.009 Z: 6 8.627 1.930 0.153 0.796 1.000 0.800 CB 1.338 Z: 9 14.381 1.982 0.744 0.861 1.000 0.875 N 1.081 Z: 6 5.528 1.736 0.496 0.448 0.800 0.800 CB 1.255 Z: 6 3.979 1.488 0.586 0.363 0.800 0.400 CB 1.092 Z: 13 8.594 1.779 0.407 0.454 1.000 0.833 CB 1.039 Z: 6 7.494 2.021 0.036 0.821 1.000 0.800 CB 1.212 6 residues pruned to eliminate duplicates Z: 6 4.588 1.713 1.371 0.516 0.600 0.600 CA 0.829 Z: 7 3.985 1.733 0.126 0.365 0.833 0.333 CB 1.156 Z: 7 5.174 1.822 0.225 0.399 0.833 0.667 CB 1.265 Z: 6 3.098 1.618 0.212 0.493 1.000 0.600 CB 0.712 Z: 9 6.712 1.601 0.296 0.721 0.875 0.625 CB 1.071 6 residues pruned to eliminate duplicates Z: 7 6.338 1.964 0.196 0.822 1.000 0.833 CB 0.833 8 residues pruned to eliminate duplicates Z: 10 5.158 1.614 0.436 0.709 0.889 0.556 CB 0.690 9 residues pruned to eliminate duplicates Z: 6 6.694 1.522 0.550 0.618 1.000 0.600 O 1.135 7 residues pruned to eliminate duplicates Z: 8 4.659 1.825 1.058 0.296 0.714 0.571 CB 0.825 Z: 6 6.708 1.886 -0.193 0.787 1.000 0.600 CB 1.532 Z: 7 7.569 1.847 0.264 0.523 1.000 0.500 CB 1.293 Z: 7 6.796 1.665 0.401 0.487 1.000 0.500 CB 1.205 Z: 6 13.651 1.991 1.060 0.841 1.000 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 15 6.731 1.769 0.500 0.373 0.714 0.429 CB 1.087 Z: 8 6.492 1.801 0.317 0.317 0.857 0.429 CA 1.477 7 residues pruned to eliminate duplicates Z: 12 10.822 1.856 0.039 0.737 0.909 0.545 O 1.504 12 residues pruned to eliminate duplicates Z: 6 2.644 1.661 0.112 0.539 0.800 0.600 CB 0.770 Z: 8 8.601 1.746 0.425 0.850 0.857 0.857 CB 1.130 Z: 6 7.117 1.639 0.308 0.591 1.000 0.400 N 1.362 Z: 10 10.166 1.820 0.421 0.804 1.000 0.889 CB 1.005 Z: 9 10.796 1.763 0.596 0.713 0.875 0.375 N 1.278 9 residues pruned to eliminate duplicates Z: 7 3.721 1.670 0.219 0.553 1.000 0.500 CB 0.709 4 residues pruned to eliminate duplicates Z: 7 4.761 1.694 0.930 0.430 0.667 0.500 CB 0.960 Z: 10 4.233 1.593 0.273 0.337 0.778 0.556 CB 1.069 Z: 6 5.554 1.804 0.078 0.633 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 7 3.572 1.608 0.471 0.322 0.833 0.500 CB 0.900 6 residues pruned to eliminate duplicates Z: 11 11.770 1.997 0.322 0.799 1.000 0.800 CB 1.086 11 residues pruned to eliminate duplicates Z: 6 2.512 1.404 0.553 0.310 0.800 0.400 O 0.795 7 1.694 1.523 0.014 0.249 0.667 0.667 N 0.897 ? Z: 8 2.358 1.660 0.559 0.343 0.571 0.286 N 0.715 Z: 7 3.176 1.373 0.352 0.369 0.833 0.333 CB 0.965 Z: 6 3.737 1.603 0.050 0.849 1.000 1.000 CB 0.736 Z: 9 9.061 1.863 0.386 0.647 0.875 0.500 CB 1.236 Z: 7 2.372 1.365 0.239 0.330 0.833 0.667 CB 0.828 Z: 8 6.738 1.706 0.245 0.706 0.857 0.571 CB 1.160 Z: 8 4.469 1.745 0.433 0.348 0.714 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 6.915 1.666 0.206 0.791 0.857 0.714 N 1.175 7 residues pruned to eliminate duplicates Z: 9 7.965 2.027 0.267 0.523 0.875 0.375 CB 1.226 7 residues pruned to eliminate duplicates Z: 7 11.747 2.095 0.901 0.540 0.667 0.500 CB 1.737 Z: 6 3.508 1.647 -0.132 0.510 1.000 0.800 CB 1.088 Z: 8 5.574 1.917 0.140 0.381 0.857 0.571 N 1.278 5 residues pruned to eliminate duplicates Z: 9 8.870 1.921 0.670 0.591 0.875 0.750 CB 1.024 Z: 6 2.101 1.560 0.394 0.587 0.800 0.400 CB 0.497 Z: 7 10.294 2.138 -0.063 0.705 1.000 0.500 CB 1.741 12 residues pruned to eliminate duplicates Z: 9 2.646 1.538 0.519 0.386 0.750 0.375 CB 0.603 Z: 9 2.405 1.287 0.151 0.216 0.750 0.250 CB 1.069 Z: 6 7.544 2.015 1.260 0.374 0.800 0.400 CB 1.060 8 residues pruned to eliminate duplicates Z: 6 2.990 1.768 0.468 0.299 0.600 0.600 N 1.075 Z: 6 2.027 1.618 0.474 0.407 0.400 0.400 O 1.048 Z: 7 3.999 1.679 0.332 0.466 0.833 0.833 CB 0.907 7 residues pruned to eliminate duplicates Z: 6 2.810 1.677 0.774 0.290 0.800 0.200 CB 0.669 Z: 6 3.275 1.327 0.635 0.298 0.800 0.600 O 1.058 Z: 6 2.935 1.571 0.110 0.601 1.000 0.800 CB 0.684 Z: 6 6.598 1.736 0.105 0.619 1.000 0.200 CB 1.375 8 1.486 1.721 0.039 0.410 0.714 0.714 CB 0.483 ? Z: 6 2.819 1.488 0.827 0.302 0.600 0.600 CB 0.964 Z: 9 8.767 1.944 0.212 0.621 0.875 0.750 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 6.766 1.858 0.062 0.783 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 8.581 1.819 0.336 0.682 1.000 0.714 CA 1.129 Z: 7 7.682 1.931 0.302 0.752 0.833 0.667 N 1.195 Z: 6 3.037 1.671 0.446 0.567 1.000 0.600 CB 0.527 5 residues pruned to eliminate duplicates Z: 10 5.345 1.633 0.755 0.372 0.556 0.444 N 1.284 Z: 7 4.929 1.892 -0.053 0.523 1.000 0.333 CB 1.098 Z: 7 5.984 1.968 0.304 0.617 0.833 0.500 CB 1.023 Z: 9 4.929 1.702 0.621 0.375 0.750 0.625 CB 0.962 Z: 9 8.111 1.824 0.584 0.531 0.750 0.750 CB 1.284 Z: 7 5.338 1.579 0.474 0.414 0.833 0.500 CB 1.230 Z: 6 2.022 1.148 0.652 0.403 0.600 0.600 CB 0.880 Z: 8 3.971 1.527 0.004 0.375 1.000 0.429 CB 1.119 8 residues pruned to eliminate duplicates Z: 11 10.586 1.929 0.458 0.452 1.000 0.600 CB 1.250 10 residues pruned to eliminate duplicates Z: 7 6.926 1.598 0.480 0.799 1.000 0.667 CB 0.920 Z: 6 4.811 1.569 0.422 0.575 0.800 0.600 N 1.122 Z: 6 11.734 1.663 0.738 0.742 1.000 0.600 O 1.462 3 residues pruned to eliminate duplicates Z: 6 4.720 1.758 0.181 0.431 1.000 0.600 CB 1.092 Z: 7 4.370 1.569 0.382 0.302 0.833 0.500 CB 1.232 Z: 6 3.767 1.712 0.622 0.422 0.600 0.400 CB 1.097 Z: 12 4.553 1.449 1.089 0.267 0.636 0.273 CB 0.929 Z: 9 8.934 1.726 0.825 0.543 0.750 0.375 N 1.282 8 residues pruned to eliminate duplicates Z: 6 5.293 1.718 0.643 0.591 0.800 0.600 N 0.961 Z: 6 2.392 1.632 -0.204 0.660 1.000 0.600 CB 0.710 6 0.970 1.208 0.595 0.608 0.600 0.400 N 0.338 ? Z: 8 4.725 1.889 0.154 0.454 0.857 0.429 CB 1.002 Z: 8 9.125 1.601 0.743 0.699 1.000 0.714 N 1.031 18 residues pruned to eliminate duplicates Z: 6 8.472 1.623 0.605 0.744 1.000 0.800 N 1.169 5 residues pruned to eliminate duplicates Z: 13 8.052 1.579 0.768 0.441 0.750 0.583 N 1.179 19 residues pruned to eliminate duplicates Z: 11 6.376 1.604 0.522 0.356 0.800 0.500 N 1.206 18 residues pruned to eliminate duplicates Z: 11 4.366 1.736 -0.063 0.527 0.900 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 10 3.891 1.558 0.397 0.407 0.889 0.333 CB 0.739 10 residues pruned to eliminate duplicates Z: 8 5.800 1.781 0.517 0.520 0.857 0.571 CB 0.928 8 residues pruned to eliminate duplicates Z: 10 3.185 1.685 0.940 0.388 0.444 0.333 CB 0.823 7 1.310 1.159 0.162 0.385 0.500 0.500 N 0.897 ? Z: 7 3.902 1.589 0.501 0.582 0.833 0.667 CB 0.740 Z: 8 2.830 1.272 0.515 0.342 0.857 0.286 CB 0.769 Z: 12 11.644 1.838 0.858 0.850 1.000 0.636 CB 0.761 8 residues pruned to eliminate duplicates Z: 10 8.174 1.667 0.405 0.437 0.889 0.556 O 1.398 6 1.960 1.432 0.541 0.573 0.800 0.600 CB 0.463 ? Z: 12 3.552 1.468 0.598 0.411 0.818 0.273 CB 0.613 10 residues pruned to eliminate duplicates Z: 7 3.450 1.590 0.254 0.226 0.833 0.667 CB 1.167 Z: 6 2.863 1.406 0.152 0.415 0.800 0.600 CB 1.081 Z: 8 4.653 1.960 -0.096 0.429 0.857 0.714 CB 1.247 Z: 8 4.123 1.617 0.819 0.517 0.714 0.429 CB 0.729 Z: 8 3.045 1.482 0.401 0.212 0.714 0.571 CB 1.091 Z: 6 5.234 1.883 0.174 0.714 0.800 0.600 N 1.090 Z: 15 8.210 1.799 0.333 0.516 0.786 0.500 CB 1.146 Z: 7 5.637 1.772 0.410 0.540 0.833 0.667 CB 1.063 6 0.909 0.931 0.417 0.360 0.600 0.600 CB 0.597 ? Z: 8 8.204 1.868 0.668 0.429 0.857 0.714 N 1.250 8 residues pruned to eliminate duplicates Z: 6 2.277 1.302 0.510 0.276 0.600 0.400 CB 1.113 Z: 6 2.831 1.411 0.376 0.285 0.800 0.600 CB 1.038 Z: 6 2.883 1.435 0.365 0.560 0.800 0.600 CB 0.776 Z: 8 2.476 1.531 0.347 0.291 0.571 0.429 N 1.004 Z: 8 2.664 1.345 0.417 0.391 0.857 0.571 N 0.692 Z: 7 3.971 1.592 0.770 0.211 0.667 0.500 N 1.214 Z: 7 2.781 1.449 0.427 0.346 0.667 0.500 N 0.973 Z: 6 2.856 1.334 0.161 0.375 1.000 0.400 O 0.943 7 0.900 1.281 0.304 0.206 0.667 0.500 CB 0.467 ? Z: 6 3.689 1.762 -0.053 0.738 0.800 0.600 CB 0.998 Z: 13 7.692 1.719 0.361 0.503 0.917 0.417 N 1.032 13 residues pruned to eliminate duplicates Z: 6 5.533 1.633 0.252 0.654 0.800 0.800 CB 1.311 Z: 7 3.405 1.461 0.115 0.386 0.833 0.333 O 1.155 Z: 6 6.642 1.665 0.429 0.725 1.000 0.800 CB 1.019 Z: 6 3.749 1.865 -0.069 0.585 1.000 0.400 CB 0.890 Z: 6 3.674 1.600 0.333 0.471 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 6.459 1.934 0.404 0.435 0.833 0.500 CB 1.247 Z: 7 2.976 1.275 0.413 0.427 0.833 0.500 N 0.874 Z: 10 5.241 1.488 0.935 0.300 0.778 0.444 CB 0.975 6 1.997 1.225 0.674 0.529 0.600 0.600 CB 0.705 ? Z: 6 2.812 1.849 0.022 0.259 0.800 0.200 CB 1.096 Z: 7 6.381 1.913 0.175 0.630 0.833 0.500 CB 1.231 Z: 6 3.635 1.653 0.120 0.689 1.000 0.400 CB 0.739 6 residues pruned to eliminate duplicates 6 1.788 1.081 0.750 0.423 0.600 0.400 C 0.763 ? 9 1.454 1.807 0.240 0.590 1.000 0.750 CB 0.210 ? Z: 7 2.923 1.585 0.438 0.292 0.833 0.500 N 0.793 Z: 6 2.822 1.432 0.147 0.306 1.000 0.200 O 0.954 6 1.574 1.125 0.628 0.309 0.800 0.800 CB 0.594 ? Z: 6 2.099 1.327 0.083 0.413 0.800 0.800 N 0.894 Z: 8 2.250 1.462 0.570 0.116 0.714 0.286 O 0.842 Z: 6 2.252 1.259 0.431 0.376 0.800 0.600 CB 0.798 Z: 7 2.884 1.411 0.059 0.519 0.833 0.667 N 0.927 Z: 6 3.209 1.291 0.612 0.380 0.800 0.600 CB 0.979 Z: 7 2.529 1.324 0.212 0.404 0.833 0.333 N 0.854 Z: 8 4.804 1.481 0.703 0.454 0.714 0.571 O 1.056 Z: 8 2.213 1.339 0.641 0.335 0.571 0.429 N 0.798 6 1.774 1.180 0.301 0.298 0.800 0.800 N 0.810 ? Z: 6 3.323 1.492 0.108 0.429 0.800 0.600 C 1.209 Z: 6 2.530 1.510 0.649 0.463 0.600 0.400 N 0.786 Z: 7 4.181 1.787 0.295 0.517 0.833 0.667 CB 0.871 Z: 15 7.001 1.677 0.398 0.464 0.857 0.500 CB 0.966 15 residues pruned to eliminate duplicates Z: 7 2.736 1.337 0.767 0.400 0.500 0.333 CB 1.051 Z: 7 2.230 1.441 0.250 0.083 0.833 0.167 CB 1.040 7 1.587 1.524 0.183 0.214 0.500 0.333 CB 1.006 ? Z: 6 2.525 1.541 0.402 0.360 0.800 0.400 N 0.760 6 1.938 1.293 0.064 0.308 0.800 0.600 CB 0.974 ? Z: 6 2.621 1.299 0.584 0.300 0.800 0.400 O 0.890 Z: 11 8.260 1.843 0.506 0.521 0.700 0.600 N 1.316 10 residues pruned to eliminate duplicates Z: 6 3.035 1.506 0.821 0.658 1.000 0.600 CB 0.428 Z: 9 4.540 1.379 0.686 0.470 0.875 0.500 CB 0.814 7 residues pruned to eliminate duplicates Z: 6 2.753 1.380 0.511 0.687 0.800 0.800 CB 0.622 6 1.149 1.262 0.518 0.100 0.600 0.400 CB 0.745 ? Z: 8 7.442 1.729 0.546 0.587 1.000 0.714 CB 0.968 7 residues pruned to eliminate duplicates Z: 6 6.034 1.796 1.126 0.306 0.800 0.600 CB 1.096 Z: 7 11.324 1.628 0.807 0.775 1.000 0.500 N 1.232 Z: 6 2.196 1.142 0.664 0.432 0.800 0.400 CB 0.693 Z: 6 2.270 1.227 0.255 0.626 1.000 0.800 CB 0.586 Z: 11 5.037 1.515 0.429 0.332 1.000 0.500 CB 0.884 Using tripeptides from previous cycle as seeds Z: 7 5.007 1.914 0.301 0.336 0.833 0.333 CB 1.178 8 residues pruned to eliminate duplicates Z: 6 3.362 1.327 0.783 0.343 1.000 0.000 N 0.754 Z: 6 2.422 1.450 0.906 0.257 0.600 0.200 N 0.863 4 residues pruned to eliminate duplicates Z: 6 3.487 1.354 0.447 0.443 1.000 0.600 CB 0.844 Z: 7 7.892 1.792 0.468 0.692 0.833 0.833 CA 1.233 7 residues pruned to eliminate duplicates Z: 8 8.514 1.916 0.566 0.399 0.857 0.714 CA 1.391 8 residues pruned to eliminate duplicates Z: 10 5.997 1.864 0.312 0.314 0.667 0.444 CA 1.507 10 residues pruned to eliminate duplicates Z: 8 9.644 1.796 0.501 0.643 0.857 0.429 CB 1.380 8 residues pruned to eliminate duplicates Z: 6 4.969 1.471 0.671 0.462 1.000 0.200 CA 0.940 7 residues pruned to eliminate duplicates Z: 6 5.297 1.670 0.575 0.443 1.000 0.800 CB 0.955 Z: 7 5.679 1.464 0.415 0.497 1.000 0.833 CB 1.122 5 residues pruned to eliminate duplicates Z: 6 7.678 1.667 0.819 0.395 1.000 0.800 CA 1.264 14 residues pruned to eliminate duplicates Z: 6 2.155 1.423 0.801 0.474 1.000 0.600 N 0.386 Z: 6 7.286 1.618 0.827 0.589 0.800 0.400 CA 1.265 6 residues pruned to eliminate duplicates Z: 6 3.624 1.650 0.011 0.404 1.000 0.400 CB 1.074 5 residues pruned to eliminate duplicates Z: 7 2.001 1.613 0.689 0.287 0.333 0.333 O 1.143 Z: 6 2.285 1.577 0.449 0.229 0.600 0.400 CA 1.022 Z: 6 5.496 1.744 0.826 0.292 0.800 0.400 O 1.218 6 residues pruned to eliminate duplicates Z: 6 6.080 1.485 0.799 0.462 1.000 0.800 C 1.058 6 residues pruned to eliminate duplicates Z: 11 7.875 1.946 0.388 0.578 0.800 0.400 CB 1.069 16 residues pruned to eliminate duplicates Z: 7 2.122 1.292 0.455 0.235 0.833 0.333 CB 0.752 6 1.921 1.418 -0.273 0.318 1.000 0.600 CA 1.019 ? Z: 6 4.830 1.536 0.479 0.391 1.000 1.000 CA 1.067 5 residues pruned to eliminate duplicates Z: 6 4.125 1.641 0.107 0.334 1.000 0.600 CB 1.218 5 residues pruned to eliminate duplicates Z: 7 11.066 1.926 0.059 0.865 1.000 0.667 CB 1.623 6 residues pruned to eliminate duplicates Z: 6 15.129 2.019 0.862 0.835 1.000 0.400 CB 1.348 6 residues pruned to eliminate duplicates Z: 7 11.869 1.867 0.434 0.853 1.000 0.833 CB 1.337 7 residues pruned to eliminate duplicates Z: 7 8.706 2.013 0.514 0.565 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 8 7.862 1.742 0.281 0.606 0.857 0.714 CB 1.404 12 residues pruned to eliminate duplicates Z: 7 12.663 2.130 0.614 0.531 1.000 0.833 CB 1.459 7 residues pruned to eliminate duplicates Z: 6 4.657 1.291 0.581 0.510 1.000 0.600 N 1.011 6 residues pruned to eliminate duplicates Z: 10 5.757 1.683 0.330 0.360 0.889 0.333 N 1.122 10 residues pruned to eliminate duplicates Z: 13 8.928 1.921 0.268 0.352 0.917 0.500 CB 1.355 13 residues pruned to eliminate duplicates Z: 14 8.659 1.763 0.552 0.273 0.846 0.385 CB 1.341 12 residues pruned to eliminate duplicates Z: 7 5.485 1.453 0.358 0.540 1.000 1.000 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 3.580 1.341 0.327 0.766 0.800 0.800 C 0.888 6 residues pruned to eliminate duplicates Z: 15 7.534 1.611 0.458 0.297 0.786 0.500 CB 1.369 15 residues pruned to eliminate duplicates Z: 11 12.731 1.622 0.543 0.638 1.000 0.500 O 1.413 7 residues pruned to eliminate duplicates Z: 10 8.254 1.487 0.616 0.736 0.889 0.889 N 1.042 10 residues pruned to eliminate duplicates Z: 10 15.157 1.740 0.648 0.712 1.000 0.778 O 1.453 10 residues pruned to eliminate duplicates Z: 10 12.091 1.810 0.604 0.546 0.889 0.444 O 1.494 9 residues pruned to eliminate duplicates Z: 6 11.259 1.677 0.877 0.717 1.000 0.400 CB 1.314 8 residues pruned to eliminate duplicates Z: 9 9.459 1.538 0.702 0.602 1.000 0.625 N 1.159 9 residues pruned to eliminate duplicates Z: 9 5.392 1.765 0.446 0.502 0.625 0.250 CB 1.192 9 residues pruned to eliminate duplicates Z: 13 7.582 1.809 0.171 0.440 0.917 0.500 N 1.199 13 residues pruned to eliminate duplicates Z: 11 7.152 1.731 0.660 0.412 0.800 0.400 N 1.079 11 residues pruned to eliminate duplicates Z: 10 7.359 1.823 0.695 0.255 0.889 0.667 N 1.183 10 residues pruned to eliminate duplicates Z: 18 11.605 2.077 0.395 0.376 0.765 0.353 CB 1.449 18 residues pruned to eliminate duplicates Z: 16 8.835 1.982 0.446 0.358 0.733 0.267 CB 1.265 16 residues pruned to eliminate duplicates Z: 13 12.278 1.821 0.473 0.470 0.917 0.417 N 1.487 12 residues pruned to eliminate duplicates Z: 8 6.691 1.579 0.526 0.687 0.857 0.429 N 1.032 8 residues pruned to eliminate duplicates Z: 13 12.919 1.868 0.567 0.551 1.000 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 16 10.989 1.993 0.127 0.511 0.933 0.533 CB 1.338 16 residues pruned to eliminate duplicates Z: 12 12.460 2.075 1.122 0.555 0.636 0.273 N 1.271 12 residues pruned to eliminate duplicates Z: 6 3.795 1.864 0.387 0.564 0.600 0.200 CB 1.027 6 residues pruned to eliminate duplicates Z: 9 9.806 2.101 0.426 0.555 0.875 0.375 CB 1.254 9 residues pruned to eliminate duplicates Z: 12 16.505 2.078 0.487 0.576 0.909 0.455 N 1.647 12 residues pruned to eliminate duplicates Z: 18 14.765 1.915 0.827 0.460 0.824 0.529 CB 1.294 18 residues pruned to eliminate duplicates Z: 13 22.590 2.120 0.774 0.713 0.917 0.583 CB 1.559 13 residues pruned to eliminate duplicates Z: 20 12.470 1.899 0.375 0.412 0.842 0.263 CB 1.426 20 residues pruned to eliminate duplicates Z: 7 7.987 2.300 -0.044 0.501 0.833 0.333 CB 1.778 7 residues pruned to eliminate duplicates Z: 8 7.460 2.220 -0.127 0.485 0.857 0.286 CB 1.723 8 residues pruned to eliminate duplicates Z: 9 9.552 2.187 0.275 0.456 0.875 0.250 CB 1.447 9 residues pruned to eliminate duplicates Z: 11 10.027 1.990 0.550 0.447 0.800 0.400 N 1.357 11 residues pruned to eliminate duplicates Z: 10 5.904 1.691 0.317 0.453 0.778 0.444 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 8.148 1.660 0.406 0.715 0.833 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 10 7.694 1.685 0.341 0.497 0.889 0.444 N 1.280 10 residues pruned to eliminate duplicates Z: 8 13.809 1.801 0.563 0.792 1.000 0.714 N 1.435 8 residues pruned to eliminate duplicates Z: 10 12.005 1.540 0.729 0.797 1.000 0.556 N 1.159 9 residues pruned to eliminate duplicates Z: 10 11.494 1.654 0.558 0.709 1.000 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 6.881 1.881 0.305 0.850 1.000 1.000 N 0.929 5 residues pruned to eliminate duplicates Z: 7 7.192 1.763 0.826 0.745 0.667 0.500 N 1.099 7 residues pruned to eliminate duplicates Z: 9 9.319 1.772 0.870 0.663 0.750 0.375 N 1.140 7 residues pruned to eliminate duplicates Z: 10 10.933 1.689 0.816 0.759 0.778 0.556 O 1.213 8 residues pruned to eliminate duplicates Z: 10 7.632 1.730 0.970 0.655 0.667 0.444 CB 0.970 13 residues pruned to eliminate duplicates Z: 10 5.274 1.837 0.687 0.854 1.000 0.889 CB 0.419 10 residues pruned to eliminate duplicates Z: 8 9.277 1.833 0.369 0.900 1.000 1.000 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 9.701 1.727 0.503 0.829 1.000 1.000 CB 1.149 7 residues pruned to eliminate duplicates Z: 7 6.353 2.139 0.807 0.277 0.667 0.500 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 5.025 1.681 0.352 0.684 0.800 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 5.337 2.050 0.826 0.549 0.833 0.500 CB 0.666 7 residues pruned to eliminate duplicates Z: 8 4.205 1.320 1.080 0.446 0.714 0.143 N 0.857 Z: 9 13.990 2.069 0.462 0.818 1.000 0.750 CB 1.240 19 residues pruned to eliminate duplicates Z: 9 18.317 2.247 0.801 0.674 1.000 0.500 CB 1.363 21 residues pruned to eliminate duplicates Z: 9 19.202 2.162 0.554 0.809 1.000 0.875 CB 1.544 12 residues pruned to eliminate duplicates Z: 10 16.299 2.108 0.637 0.791 1.000 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 11 11.633 1.866 0.515 0.792 1.000 0.800 CB 1.008 8 residues pruned to eliminate duplicates Z: 9 13.389 2.026 0.383 0.781 1.000 0.875 CB 1.319 9 residues pruned to eliminate duplicates Z: 13 16.997 1.982 0.701 0.748 1.000 0.833 CB 1.166 13 residues pruned to eliminate duplicates Z: 9 11.511 2.121 0.441 0.771 1.000 0.625 CB 1.048 9 residues pruned to eliminate duplicates Z: 12 11.661 1.910 0.508 0.656 0.909 0.636 CB 1.161 12 residues pruned to eliminate duplicates Z: 9 8.058 2.062 0.682 0.691 0.625 0.250 N 1.104 9 residues pruned to eliminate duplicates Z: 7 3.268 1.580 -0.146 0.588 1.000 0.500 O 0.909 Z: 6 2.760 1.440 0.434 0.280 1.000 1.000 O 0.766 6 residues pruned to eliminate duplicates Z: 10 5.762 1.781 0.248 0.573 0.889 0.778 CB 0.905 10 residues pruned to eliminate duplicates Z: 8 3.754 1.967 -0.011 0.543 0.857 0.429 CB 0.816 8 residues pruned to eliminate duplicates Z: 7 5.414 1.906 0.399 0.471 0.667 0.667 N 1.280 7 residues pruned to eliminate duplicates Z: 7 7.806 1.990 0.038 0.719 1.000 0.500 CB 1.266 7 residues pruned to eliminate duplicates Z: 14 7.330 1.773 0.408 0.390 0.846 0.692 CB 1.082 17 residues pruned to eliminate duplicates Z: 9 7.745 1.602 0.474 0.790 1.000 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 13 7.260 1.845 0.280 0.499 0.917 0.750 CB 0.970 13 residues pruned to eliminate duplicates Z: 7 3.509 1.827 0.276 0.145 0.667 0.167 CB 1.429 7 residues pruned to eliminate duplicates Z: 8 4.131 1.815 0.521 0.334 0.571 0.429 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 14.311 1.977 0.599 0.840 1.000 0.571 N 1.276 17 residues pruned to eliminate duplicates Z: 7 12.643 2.028 0.689 0.849 1.000 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 10 7.504 1.982 0.601 0.577 0.667 0.333 CB 1.098 10 residues pruned to eliminate duplicates Z: 9 7.684 2.099 0.538 0.636 0.625 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 3.017 1.774 0.415 0.213 0.750 0.250 N 0.795 Z: 9 6.036 1.863 0.219 0.587 1.000 0.625 CB 0.865 18 residues pruned to eliminate duplicates Z: 11 3.194 1.567 0.584 0.142 0.700 0.400 N 0.906 Z: 6 7.648 1.818 0.237 0.797 1.000 1.000 N 1.172 Z: 7 3.260 1.619 -0.077 0.609 0.667 0.500 N 1.203 7 residues pruned to eliminate duplicates Z: 10 7.317 1.840 0.160 0.521 0.778 0.556 N 1.439 6 residues pruned to eliminate duplicates Z: 7 5.957 1.692 0.163 0.685 0.833 0.500 N 1.251 7 residues pruned to eliminate duplicates Z: 6 6.765 1.740 0.589 0.308 1.000 0.600 O 1.354 6 residues pruned to eliminate duplicates 6 0.936 1.357 0.011 0.100 0.800 0.400 N 0.635 ? 339 residues left after pruning, divided into chains as follows: A: 17 B: 6 C: 10 D: 7 E: 7 F: 7 G: 6 H: 7 I: 7 J: 10 K: 6 L: 6 M: 6 N: 7 O: 6 P: 11 Q: 6 R: 7 S: 6 T: 8 U: 8 V: 10 W: 12 X: 6 Y: 13 Z: 10 Z: 9 Z: 15 Z: 10 Z: 24 Z: 11 Z: 14 Z: 13 Z: 11 Z: 20 CC for partial structure against native data = 9.67 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.513, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6480 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1103 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.244 1.985 0.314 0.686 0.833 0.417 CB 1.259 B: 6 3.946 1.990 -0.153 0.616 1.000 0.600 CB 0.938 C: 6 5.585 1.732 0.603 0.519 0.800 0.600 N 1.103 D: 10 3.003 1.653 0.514 0.166 0.556 0.333 CB 1.081 E: 8 9.009 2.019 0.376 0.673 0.857 0.571 CB 1.219 F: 10 17.283 1.805 0.774 0.771 1.000 0.889 N 1.416 G: 6 7.686 2.118 -0.028 0.710 0.800 0.800 CB 1.727 6 residues pruned to eliminate duplicates H: 9 6.418 1.809 0.630 0.544 0.625 0.500 CB 1.179 I: 8 10.109 1.962 0.645 0.579 0.714 0.571 CB 1.536 8 residues pruned to eliminate duplicates J: 6 5.579 1.830 -0.021 0.750 1.000 1.000 CB 1.114 K: 13 9.323 1.954 0.330 0.650 0.750 0.417 CB 1.200 L: 7 8.226 1.892 0.422 0.683 0.833 0.833 N 1.267 M: 8 5.296 1.834 0.522 0.267 0.714 0.286 CB 1.308 9 residues pruned to eliminate duplicates N: 17 14.692 1.733 0.781 0.767 0.812 0.500 CB 1.156 13 residues pruned to eliminate duplicates O: 6 3.776 1.897 0.162 0.455 0.800 0.400 CB 1.003 P: 6 4.878 1.641 0.057 0.635 1.000 0.600 O 1.107 Q: 19 23.191 2.095 0.624 0.786 0.889 0.722 CB 1.405 17 residues pruned to eliminate duplicates R: 18 12.907 1.956 0.374 0.692 0.824 0.471 CB 1.186 18 residues pruned to eliminate duplicates S: 6 7.534 2.349 0.844 0.713 1.000 0.600 CB 0.642 T: 8 7.196 1.969 0.149 0.642 0.857 0.429 CB 1.229 U: 9 5.404 1.783 0.334 0.432 0.750 0.500 O 1.149 V: 11 15.244 1.998 0.428 0.769 0.900 0.700 CB 1.480 13 residues pruned to eliminate duplicates W: 6 7.924 1.745 0.398 0.800 0.800 0.800 CB 1.397 X: 7 3.524 1.765 0.468 0.377 0.500 0.500 CB 1.267 6 residues pruned to eliminate duplicates Y: 7 3.663 1.570 0.488 0.774 0.667 0.500 CB 0.753 Z: 7 5.321 1.828 0.269 0.617 0.833 0.667 CB 1.006 Z: 12 8.050 1.878 0.384 0.779 0.909 0.636 CB 0.803 Z: 11 4.237 1.499 0.360 0.310 0.800 0.400 CB 1.014 Z: 8 12.241 2.079 0.781 0.688 0.857 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 3.041 1.976 -0.168 0.310 0.800 0.600 CB 1.277 Z: 7 8.547 1.609 0.765 0.553 0.833 0.667 CA 1.401 Z: 10 14.062 2.143 0.087 0.894 1.000 1.000 CB 1.444 10 residues pruned to eliminate duplicates Z: 17 5.719 1.515 0.351 0.361 0.688 0.438 N 1.181 Z: 8 10.814 2.092 0.560 0.526 0.714 0.714 N 1.709 8 residues pruned to eliminate duplicates Z: 9 5.712 1.636 0.448 0.334 0.750 0.375 O 1.362 8 residues pruned to eliminate duplicates Z: 9 3.689 1.575 0.259 0.459 0.875 0.500 CB 0.783 Z: 11 8.534 1.724 0.471 0.748 0.800 0.800 CB 1.066 Z: 6 6.596 1.932 0.385 0.756 1.000 1.000 CB 0.878 Z: 6 4.797 1.763 0.237 0.466 0.800 0.600 N 1.273 Z: 7 8.290 2.121 0.289 0.585 0.833 0.667 CB 1.369 6 residues pruned to eliminate duplicates Z: 9 11.073 1.759 0.566 0.889 0.875 0.750 O 1.169 11 residues pruned to eliminate duplicates Z: 8 7.398 1.417 0.347 0.848 1.000 0.714 C 1.087 Z: 12 12.741 1.787 0.697 0.816 0.909 0.636 N 1.059 12 residues pruned to eliminate duplicates Z: 7 5.309 1.891 0.483 0.508 0.667 0.333 CB 1.151 Z: 6 2.017 1.959 0.271 0.438 1.000 0.400 CB 0.386 Z: 9 8.140 2.078 0.378 0.357 0.875 0.375 CB 1.340 Z: 6 6.826 1.970 0.706 0.299 1.000 0.600 CB 1.137 Z: 7 12.188 1.836 0.714 0.714 0.833 0.500 N 1.563 Z: 9 9.581 2.078 0.451 0.527 0.750 0.375 CB 1.459 9 residues pruned to eliminate duplicates Z: 6 3.518 1.578 0.459 0.489 0.600 0.600 CB 1.152 Z: 7 2.354 1.592 0.406 0.496 0.667 0.500 CB 0.646 Z: 10 9.364 1.808 0.412 0.786 0.889 0.778 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 2.995 1.566 0.365 0.185 0.750 0.500 CB 0.964 Z: 6 4.425 1.633 0.543 0.286 0.800 0.400 O 1.249 Z: 8 3.897 1.893 0.028 0.442 0.857 0.286 CB 0.938 Z: 16 5.107 1.582 0.318 0.289 0.800 0.533 CB 1.002 13 residues pruned to eliminate duplicates Z: 12 7.114 1.701 0.188 0.442 0.818 0.455 CB 1.377 Z: 6 3.138 1.487 0.180 0.594 0.800 0.400 N 0.914 Z: 6 8.757 1.865 0.782 0.464 0.800 0.600 C 1.528 Z: 7 9.296 1.652 0.699 0.606 1.000 0.667 O 1.223 5 residues pruned to eliminate duplicates Z: 6 2.165 1.319 0.970 0.289 1.000 0.600 CB 0.472 Z: 12 4.340 1.635 0.165 0.322 0.727 0.455 N 1.149 Z: 12 13.178 1.833 0.473 0.772 0.818 0.364 N 1.414 12 residues pruned to eliminate duplicates Z: 9 4.632 1.595 0.196 0.435 0.750 0.500 CB 1.224 7 residues pruned to eliminate duplicates Z: 8 4.615 1.853 0.614 0.327 0.571 0.429 N 1.234 6 residues pruned to eliminate duplicates Z: 21 12.327 1.786 0.617 0.650 0.750 0.400 CB 1.106 21 residues pruned to eliminate duplicates Z: 13 9.064 1.851 0.207 0.702 0.667 0.583 CB 1.461 5 residues pruned to eliminate duplicates Z: 6 7.316 1.592 0.765 0.416 1.000 0.600 CB 1.271 Z: 10 4.653 1.509 0.756 0.445 1.000 0.556 CB 0.619 Z: 6 4.488 1.550 0.040 0.784 1.000 0.800 CB 0.969 6 residues pruned to eliminate duplicates Z: 6 3.097 1.283 0.747 0.349 0.800 0.400 CB 0.909 Z: 7 6.601 1.838 0.406 0.613 0.833 0.667 CB 1.124 Z: 7 2.503 1.346 0.621 0.326 0.833 0.667 O 0.681 Z: 9 4.667 1.564 0.435 0.371 0.750 0.625 N 1.125 7 residues pruned to eliminate duplicates Z: 8 7.831 1.820 0.739 0.410 0.857 0.429 N 1.199 Z: 8 7.499 1.735 0.352 0.761 1.000 0.571 CB 0.958 Z: 8 5.811 1.956 0.249 0.380 0.714 0.571 CB 1.429 6 residues pruned to eliminate duplicates Z: 6 5.381 1.748 0.397 0.727 1.000 0.800 CB 0.803 Z: 9 12.903 1.758 0.826 0.836 0.875 0.875 CA 1.216 Z: 6 5.546 1.622 0.471 0.515 0.800 0.600 N 1.281 Z: 6 4.113 1.668 0.525 0.448 0.800 0.800 CB 0.954 Z: 8 6.639 1.718 0.255 0.789 0.857 0.429 CB 1.053 Z: 6 2.233 1.592 0.519 0.298 0.600 0.400 CB 0.863 Z: 8 5.640 1.869 0.267 0.560 0.857 0.571 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 3.538 1.403 0.567 0.330 1.000 0.400 CB 0.867 6 1.615 1.764 -0.198 0.644 1.000 1.000 CB 0.446 ? Z: 7 10.416 2.091 0.210 0.603 1.000 0.667 C 1.525 8 residues pruned to eliminate duplicates Z: 6 2.978 1.435 0.823 0.386 0.600 0.400 N 0.958 Z: 6 5.279 1.545 0.750 0.426 0.800 0.400 N 1.178 Z: 7 3.367 1.484 0.234 0.501 1.000 0.500 CB 0.750 Z: 7 6.701 1.827 0.361 0.561 0.833 0.333 N 1.244 6 residues pruned to eliminate duplicates Z: 9 6.680 1.854 0.236 0.505 0.875 0.750 CB 1.172 Z: 6 6.092 1.888 0.221 0.482 1.000 1.000 CA 1.204 6 residues pruned to eliminate duplicates Z: 6 3.309 1.671 0.135 0.543 0.800 0.400 CB 0.935 Z: 6 2.629 1.458 0.635 0.160 0.800 0.400 N 0.934 Z: 9 3.866 1.452 0.242 0.475 0.750 0.500 N 1.036 Z: 6 5.667 1.353 0.524 0.764 1.000 0.800 CA 0.973 Z: 6 2.665 1.501 0.071 0.372 0.800 0.600 CB 1.063 Z: 10 3.241 1.538 0.227 0.264 0.667 0.556 CA 1.123 Z: 7 4.797 2.044 0.287 0.312 0.667 0.500 N 1.376 Z: 6 5.674 1.897 -0.096 0.818 1.000 0.800 CB 1.122 Z: 7 9.937 2.058 0.861 0.637 0.833 0.833 CB 1.118 Z: 10 5.592 1.854 0.125 0.307 0.778 0.556 CB 1.423 Z: 6 5.082 1.306 0.350 0.736 1.000 0.800 N 1.044 Z: 7 5.704 1.722 0.351 0.569 0.833 0.500 CB 1.124 Z: 7 4.565 1.826 -0.011 0.694 0.667 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 6.874 1.922 0.562 0.762 0.800 0.800 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 2.080 1.523 0.298 0.293 0.600 0.400 CB 0.989 Z: 7 3.742 2.113 -0.033 0.455 1.000 0.500 CB 0.783 Z: 6 3.818 1.627 0.688 0.306 0.600 0.400 CB 1.286 Z: 8 3.176 1.372 0.128 0.456 0.857 0.429 CB 0.946 Z: 9 6.920 1.768 0.240 0.656 0.875 0.375 N 1.103 7 residues pruned to eliminate duplicates Z: 7 4.421 1.359 0.719 0.573 0.833 0.500 CB 0.864 Z: 6 5.273 1.819 0.660 0.439 0.800 0.200 CB 1.039 Z: 7 4.168 1.346 0.939 0.452 1.000 0.667 CB 0.685 8 1.856 1.531 0.379 0.213 0.857 0.429 CB 0.544 ? Z: 6 3.107 1.561 0.534 0.373 0.600 0.400 CB 1.108 Z: 6 4.175 1.882 -0.034 0.533 0.800 0.400 CB 1.243 Z: 6 2.471 1.470 0.029 0.299 1.000 0.600 N 0.914 Z: 6 4.636 1.668 0.305 0.527 1.000 0.600 N 0.928 Z: 7 7.036 1.812 0.532 0.399 0.833 0.500 CB 1.382 Z: 14 4.921 1.658 0.209 0.263 0.692 0.308 CB 1.289 Z: 6 10.003 1.763 0.572 0.658 1.000 0.800 CB 1.393 7 1.249 1.182 0.396 0.273 0.500 0.333 CB 0.800 ? Z: 9 2.817 1.718 0.431 0.565 0.875 0.750 CB 0.435 Z: 8 5.000 1.673 0.265 0.360 0.857 0.429 CB 1.212 5 residues pruned to eliminate duplicates Z: 15 10.342 1.780 0.563 0.585 0.929 0.500 N 0.986 28 residues pruned to eliminate duplicates Z: 6 4.211 1.381 0.445 0.408 1.000 0.600 CB 1.039 Z: 6 6.317 2.076 0.384 0.487 1.000 1.000 N 0.996 7 1.334 1.906 -0.231 0.462 0.833 0.500 CB 0.464 ? Z: 8 2.768 1.440 0.330 0.206 0.857 0.429 CB 0.902 Z: 8 10.000 1.885 1.028 0.439 0.857 0.429 CB 1.229 8 residues pruned to eliminate duplicates Z: 9 6.048 1.697 0.498 0.327 0.875 0.500 CB 1.163 6 residues pruned to eliminate duplicates Z: 7 3.126 1.527 -0.063 0.371 0.833 0.333 N 1.230 6 1.745 1.316 0.329 0.473 0.800 0.600 CB 0.573 ? Z: 7 8.602 1.885 0.360 0.792 1.000 0.833 CB 1.060 Z: 10 6.632 1.566 0.291 0.568 0.889 0.444 CB 1.152 10 residues pruned to eliminate duplicates 7 1.965 1.391 0.120 0.286 0.667 0.500 CB 0.983 ? Z: 6 2.340 1.227 0.242 0.417 0.800 0.600 O 0.936 Z: 8 3.771 1.590 0.564 0.385 0.571 0.429 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 3.056 1.402 0.338 0.289 0.833 0.500 N 1.012 Z: 6 2.007 1.473 0.406 0.321 0.600 0.600 CB 0.880 Z: 6 2.248 1.601 -0.105 0.548 0.800 0.400 CB 0.837 Z: 7 2.007 1.290 0.185 0.243 0.667 0.500 CB 1.082 6 0.680 0.864 0.388 0.279 0.800 0.400 C 0.407 ? Z: 12 4.298 1.600 0.510 0.306 0.727 0.364 CB 0.915 14 residues pruned to eliminate duplicates Z: 7 2.335 1.247 0.486 0.411 0.833 0.500 CB 0.677 Z: 7 3.437 1.609 0.234 0.437 0.667 0.500 CB 1.132 Z: 7 5.372 1.653 0.372 0.498 0.833 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 10 7.368 1.899 0.388 0.498 0.889 0.556 CB 1.050 6 residues pruned to eliminate duplicates Z: 9 4.681 1.516 0.493 0.465 0.750 0.625 N 1.010 Z: 6 4.326 1.157 0.659 0.706 1.000 0.800 N 0.836 Z: 8 7.208 1.672 0.502 0.592 0.857 0.857 CB 1.159 6 1.952 1.328 0.472 0.279 0.600 0.400 C 0.956 ? Z: 6 2.634 1.353 0.842 0.295 0.800 0.600 CB 0.743 Z: 12 4.597 1.542 0.348 0.358 0.818 0.636 CB 0.950 Z: 9 3.337 1.464 0.417 0.196 0.750 0.375 CB 1.089 Z: 8 4.778 1.558 0.188 0.450 1.000 0.571 CB 1.028 Z: 6 2.271 1.801 0.243 0.552 0.800 0.600 CB 0.539 Z: 6 2.145 1.158 0.324 0.546 1.000 0.600 CB 0.598 Z: 14 4.641 1.398 0.607 0.308 0.769 0.231 CB 0.922 Z: 6 3.298 1.305 0.145 0.606 0.800 0.800 CB 1.115 6 0.705 1.151 -0.196 0.290 0.600 0.600 CB 0.718 ? Z: 8 2.093 1.357 -0.060 0.385 0.714 0.571 O 0.982 Z: 11 4.687 1.780 0.318 0.189 0.700 0.300 CB 1.310 Z: 12 5.047 1.847 0.452 0.353 0.636 0.273 CB 1.046 12 residues pruned to eliminate duplicates Z: 6 5.945 1.319 0.313 0.802 1.000 0.800 CA 1.179 Z: 9 3.616 1.507 0.400 0.225 0.875 0.625 N 0.955 Z: 12 5.207 1.619 0.416 0.437 0.818 0.455 CB 0.894 Z: 6 4.099 1.320 0.484 0.545 1.000 0.400 CB 0.896 Z: 6 5.720 1.528 1.110 0.438 0.800 0.400 N 1.058 6 1.680 0.785 0.519 0.686 1.000 0.800 C 0.531 ? 6 1.128 1.201 0.295 0.310 0.600 0.400 CB 0.668 ? Z: 7 4.028 1.621 0.220 0.487 1.000 0.500 CB 0.843 Z: 7 3.500 1.364 0.308 0.519 1.000 0.833 CB 0.786 6 1.545 1.459 0.251 0.167 0.600 0.200 CB 0.946 ? Z: 8 2.656 1.348 0.366 0.456 0.714 0.429 CB 0.799 Z: 8 2.070 1.320 0.239 0.361 0.714 0.429 CB 0.778 Z: 7 12.701 1.894 0.950 0.539 1.000 0.333 N 1.351 Z: 6 2.495 1.464 0.176 0.417 0.800 0.400 CB 0.883 6 0.960 1.445 -0.028 0.100 0.800 0.400 O 0.636 ? Z: 6 2.288 1.363 0.598 0.245 0.800 0.400 N 0.788 8 1.456 1.207 0.069 0.234 0.714 0.286 CB 0.813 ? Z: 6 2.245 1.240 0.355 0.292 0.800 0.600 N 0.943 7 1.865 1.519 0.255 0.467 0.333 0.167 O 1.238 ? Z: 6 3.899 1.481 0.092 0.687 0.800 0.400 O 1.135 6 residues pruned to eliminate duplicates Z: 6 3.479 1.502 0.088 0.394 1.000 0.600 N 1.064 Z: 19 9.786 1.860 0.380 0.645 0.889 0.389 CB 0.883 19 residues pruned to eliminate duplicates Z: 8 2.757 1.035 0.506 0.659 0.857 0.857 N 0.673 8 1.982 1.121 0.482 0.277 0.857 0.429 N 0.677 ? Z: 8 3.425 1.383 0.593 0.313 0.714 0.143 O 1.012 Z: 8 4.555 1.580 0.295 0.378 0.714 0.286 O 1.342 Z: 15 4.034 1.481 0.434 0.299 0.643 0.357 N 0.989 11 residues pruned to eliminate duplicates Z: 9 4.116 1.428 0.502 0.355 0.750 0.375 CB 1.058 Z: 6 4.275 1.123 0.787 0.750 1.000 0.600 CB 0.762 Z: 6 2.433 1.173 0.907 0.369 0.800 0.400 CA 0.699 7 1.455 1.324 0.395 0.338 0.500 0.333 CA 0.768 ? Using tripeptides from previous cycle as seeds Z: 6 5.853 1.534 0.868 0.450 1.000 0.600 CB 0.962 Z: 6 4.208 1.763 0.869 0.430 1.000 0.600 CB 0.614 6 1.981 1.817 0.105 0.299 0.600 0.400 CB 0.920 ? Z: 6 4.322 1.719 0.423 0.212 0.800 0.600 CB 1.387 Z: 6 8.297 1.956 0.068 0.771 1.000 0.400 CB 1.397 7 residues pruned to eliminate duplicates Z: 6 7.651 2.010 -0.051 0.798 1.000 0.600 N 1.382 6 residues pruned to eliminate duplicates Z: 7 5.167 1.953 0.079 0.408 0.833 0.500 N 1.323 7 residues pruned to eliminate duplicates Z: 7 6.121 1.918 0.177 0.391 0.833 0.667 N 1.490 7 residues pruned to eliminate duplicates 7 1.496 1.422 0.573 0.083 0.667 0.167 CB 0.702 ? Z: 7 2.208 1.385 0.238 0.374 0.833 0.500 CB 0.722 7 residues pruned to eliminate duplicates Z: 6 2.834 1.471 0.431 0.300 0.600 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 8 2.285 1.350 0.286 0.206 0.714 0.286 CB 0.987 8 residues pruned to eliminate duplicates Z: 6 3.264 1.541 0.221 0.368 0.800 0.600 CB 1.116 Z: 6 7.624 1.989 0.743 0.330 0.800 0.600 CB 1.481 8 residues pruned to eliminate duplicates Z: 7 9.178 1.660 0.431 0.773 1.000 0.833 N 1.239 Z: 6 6.654 1.743 0.388 0.672 0.800 0.600 O 1.312 12 residues pruned to eliminate duplicates Z: 8 5.935 1.696 0.515 0.685 0.714 0.429 N 1.032 8 residues pruned to eliminate duplicates Z: 7 11.175 1.786 0.513 0.778 1.000 0.333 O 1.321 7 residues pruned to eliminate duplicates Z: 6 3.346 1.170 0.689 0.579 0.800 0.000 CB 0.877 Z: 6 3.124 1.183 0.442 0.333 1.000 0.600 CA 0.983 7 residues pruned to eliminate duplicates Z: 11 16.064 1.773 0.914 0.691 1.000 0.700 N 1.257 10 residues pruned to eliminate duplicates Z: 8 11.405 1.953 0.248 0.754 1.000 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 6 13.480 2.181 0.570 0.658 1.000 0.800 CB 1.520 6 residues pruned to eliminate duplicates Z: 8 6.979 2.105 0.233 0.602 0.857 0.857 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 12.826 1.908 0.361 0.647 1.000 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 7 8.609 2.099 1.157 0.475 0.833 0.333 CB 0.956 7 residues pruned to eliminate duplicates Z: 10 6.368 1.598 0.691 0.240 0.889 0.444 CB 1.195 Z: 6 4.710 1.640 0.220 0.463 1.000 0.800 CB 1.094 6 residues pruned to eliminate duplicates Z: 11 7.718 1.873 0.364 0.307 0.800 0.500 CB 1.480 12 residues pruned to eliminate duplicates Z: 6 5.938 1.706 0.236 0.444 1.000 1.000 N 1.334 3 residues pruned to eliminate duplicates Z: 6 2.207 1.445 0.174 0.264 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 19 12.124 1.808 0.722 0.580 0.778 0.333 N 1.093 19 residues pruned to eliminate duplicates Z: 8 8.905 2.100 0.379 0.509 0.714 0.429 CB 1.612 13 residues pruned to eliminate duplicates Z: 6 5.190 1.669 0.705 0.463 1.000 0.600 N 0.847 6 residues pruned to eliminate duplicates Z: 12 4.445 1.789 0.527 0.231 0.545 0.364 CB 1.230 8 residues pruned to eliminate duplicates Z: 6 2.938 1.603 0.587 0.283 0.800 0.800 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 7.559 1.750 0.379 0.453 1.000 0.600 N 1.470 7 residues pruned to eliminate duplicates 7 1.736 1.549 -0.118 0.163 0.833 0.167 CB 0.938 ? Z: 6 4.315 1.684 0.338 0.370 0.800 0.600 CA 1.231 Z: 8 10.720 1.788 0.493 0.799 1.000 0.714 CB 1.168 16 residues pruned to eliminate duplicates Z: 8 12.103 1.700 0.732 0.808 1.000 0.571 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 11.673 1.794 0.404 0.863 1.000 0.571 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 9.311 1.815 0.284 0.853 1.000 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 8 8.233 1.676 0.417 0.646 1.000 0.857 CB 1.143 8 residues pruned to eliminate duplicates Z: 9 7.452 1.734 0.381 0.612 1.000 0.750 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 5.904 2.096 0.319 0.284 1.000 0.400 CA 1.219 5 residues pruned to eliminate duplicates Z: 7 5.818 1.557 0.289 0.599 1.000 0.500 CB 1.077 Z: 8 4.239 1.311 0.620 0.547 0.857 0.714 CB 0.841 8 residues pruned to eliminate duplicates Z: 8 2.875 1.444 0.264 0.397 0.571 0.571 C 1.161 8 residues pruned to eliminate duplicates Z: 9 5.132 1.506 0.453 0.335 0.750 0.375 CA 1.324 7 residues pruned to eliminate duplicates Z: 8 7.446 1.419 0.393 0.788 1.000 0.571 CA 1.105 6 residues pruned to eliminate duplicates Z: 6 6.170 1.342 0.703 0.803 1.000 0.800 O 0.926 6 residues pruned to eliminate duplicates Z: 8 5.862 1.320 0.729 0.782 0.857 0.571 N 0.884 8 residues pruned to eliminate duplicates Z: 6 5.626 1.587 0.694 0.649 0.800 0.200 CB 1.018 3 residues pruned to eliminate duplicates Z: 7 7.653 1.468 0.676 0.690 1.000 0.500 CA 1.067 7 residues pruned to eliminate duplicates Z: 7 6.698 1.331 0.809 0.723 1.000 0.333 CA 0.929 7 residues pruned to eliminate duplicates Z: 10 6.522 1.677 0.444 0.348 0.778 0.556 N 1.360 Z: 18 17.902 1.887 0.548 0.703 0.882 0.706 N 1.400 38 residues pruned to eliminate duplicates Z: 21 20.024 1.952 0.267 0.782 0.950 0.700 CB 1.487 21 residues pruned to eliminate duplicates Z: 6 3.762 1.839 0.225 0.305 0.800 0.600 N 1.160 6 residues pruned to eliminate duplicates Z: 9 5.195 1.794 0.227 0.435 0.750 0.500 N 1.189 9 residues pruned to eliminate duplicates Z: 6 4.973 1.722 0.471 0.465 0.800 0.400 N 1.137 6 residues pruned to eliminate duplicates Z: 15 9.394 1.954 0.560 0.507 0.714 0.357 N 1.145 15 residues pruned to eliminate duplicates Z: 17 15.031 2.104 0.460 0.524 0.750 0.625 CB 1.593 25 residues pruned to eliminate duplicates Z: 13 12.055 2.065 0.654 0.657 0.833 0.417 N 1.057 13 residues pruned to eliminate duplicates Z: 13 5.483 2.009 0.052 0.680 0.583 0.417 N 1.088 13 residues pruned to eliminate duplicates Z: 15 10.374 1.909 0.497 0.563 0.857 0.571 N 1.065 15 residues pruned to eliminate duplicates Z: 11 8.530 2.062 0.614 0.595 0.700 0.400 N 1.057 11 residues pruned to eliminate duplicates Z: 15 12.732 1.941 0.577 0.657 0.857 0.571 N 1.120 15 residues pruned to eliminate duplicates Z: 18 19.261 2.091 0.510 0.763 0.882 0.706 N 1.327 18 residues pruned to eliminate duplicates Z: 23 18.698 2.014 0.399 0.727 0.909 0.864 N 1.268 23 residues pruned to eliminate duplicates Z: 19 23.462 2.008 0.693 0.815 0.944 0.611 N 1.310 19 residues pruned to eliminate duplicates Z: 19 21.369 2.009 0.582 0.753 0.889 0.611 CB 1.423 19 residues pruned to eliminate duplicates Z: 21 13.590 1.991 0.450 0.528 0.750 0.550 CB 1.365 21 residues pruned to eliminate duplicates Z: 7 8.738 2.093 0.036 0.702 0.833 0.500 CB 1.642 7 residues pruned to eliminate duplicates Z: 10 6.278 2.097 0.057 0.466 0.778 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 15 13.859 2.074 0.786 0.641 0.714 0.429 CB 1.227 16 residues pruned to eliminate duplicates Z: 7 7.318 1.850 0.177 0.854 1.000 0.833 CB 1.013 6 residues pruned to eliminate duplicates Z: 8 6.619 1.680 0.116 0.688 0.857 0.571 N 1.310 8 residues pruned to eliminate duplicates Z: 9 10.391 1.739 0.418 0.684 1.000 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 7 8.735 1.852 0.442 0.659 0.833 0.333 N 1.382 8 residues pruned to eliminate duplicates Z: 9 9.156 1.671 0.512 0.751 0.750 0.625 CB 1.365 8 residues pruned to eliminate duplicates Z: 10 9.823 1.555 0.565 0.757 0.889 0.667 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 9.317 1.930 0.787 0.733 0.800 0.600 N 1.225 Z: 6 5.587 1.910 0.516 0.640 0.800 0.400 N 0.947 6 residues pruned to eliminate duplicates Z: 9 6.078 1.680 0.426 0.714 0.750 0.375 N 0.985 8 residues pruned to eliminate duplicates Z: 11 18.715 1.942 0.951 0.827 1.000 0.800 CB 1.177 20 residues pruned to eliminate duplicates 6 1.493 1.751 0.463 0.726 1.000 0.600 CB 0.212 ? Z: 11 11.941 1.770 0.867 0.703 0.800 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 11.107 2.315 0.885 0.572 1.000 0.800 CB 1.062 7 residues pruned to eliminate duplicates Z: 9 15.128 1.964 0.701 0.904 1.000 1.000 CB 1.140 7 residues pruned to eliminate duplicates Z: 10 9.532 1.862 0.603 0.892 1.000 0.667 CB 0.765 10 residues pruned to eliminate duplicates Z: 8 9.819 2.037 0.997 0.520 0.857 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 12 17.023 2.096 0.776 0.580 0.818 0.455 CB 1.561 13 residues pruned to eliminate duplicates Z: 9 18.500 2.327 0.678 0.773 0.875 0.875 CB 1.504 12 residues pruned to eliminate duplicates Z: 11 16.823 2.170 0.906 0.679 0.800 0.700 CB 1.364 10 residues pruned to eliminate duplicates Z: 11 14.174 2.214 0.698 0.757 0.900 0.500 CB 1.054 11 residues pruned to eliminate duplicates Z: 13 10.366 2.011 0.680 0.565 0.750 0.583 CB 1.109 13 residues pruned to eliminate duplicates Z: 11 9.545 2.145 0.548 0.489 0.700 0.400 CB 1.313 11 residues pruned to eliminate duplicates Z: 11 12.790 2.153 0.347 0.777 0.900 0.900 CB 1.213 11 residues pruned to eliminate duplicates Z: 11 15.972 2.267 0.334 0.684 0.900 0.600 CB 1.567 9 residues pruned to eliminate duplicates Z: 13 18.689 2.001 0.480 0.884 1.000 0.917 CB 1.317 12 residues pruned to eliminate duplicates Z: 11 13.148 1.874 0.544 0.818 1.000 0.800 CB 1.090 11 residues pruned to eliminate duplicates Z: 10 13.709 1.904 0.796 0.785 1.000 0.667 CB 1.039 11 residues pruned to eliminate duplicates Z: 7 13.716 1.958 0.770 0.797 1.000 0.667 N 1.246 7 residues pruned to eliminate duplicates Z: 7 11.648 1.860 0.850 0.807 1.000 0.833 N 1.057 7 residues pruned to eliminate duplicates Z: 7 7.043 1.936 0.738 0.623 0.667 0.333 N 1.141 7 residues pruned to eliminate duplicates Z: 7 4.020 1.797 0.377 0.530 0.833 0.333 CB 0.773 Z: 6 7.822 2.067 -0.128 0.823 1.000 1.000 N 1.467 Z: 6 5.480 2.030 -0.337 0.838 1.000 1.000 N 1.360 6 residues pruned to eliminate duplicates Z: 11 8.074 1.854 -0.028 0.604 0.900 0.500 N 1.425 6 residues pruned to eliminate duplicates Z: 10 9.259 1.742 0.232 0.641 1.000 0.778 N 1.260 12 residues pruned to eliminate duplicates 326 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 11 E: 6 F: 7 G: 7 H: 7 I: 6 J: 6 K: 9 L: 6 M: 6 N: 6 O: 9 P: 7 Q: 6 R: 8 S: 8 T: 6 U: 8 V: 6 W: 7 X: 11 Y: 11 Z: 10 Z: 6 Z: 11 Z: 8 Z: 11 Z: 24 Z: 11 Z: 14 Z: 7 Z: 21 Z: 16 CC for partial structure against native data = 9.29 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.514, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.616, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6539 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1088 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.726 1.961 0.389 0.506 0.714 0.571 CB 1.107 B: 11 14.117 2.026 0.763 0.694 0.800 0.400 N 1.309 C: 7 8.760 2.063 0.315 0.700 0.833 0.500 CB 1.319 D: 7 17.725 2.017 0.556 0.816 1.000 0.833 N 1.752 E: 11 13.299 1.993 0.264 0.813 1.000 0.900 CB 1.271 F: 6 6.643 2.047 0.532 0.672 0.800 0.800 CB 1.011 6 residues pruned to eliminate duplicates G: 6 14.277 2.005 0.606 0.862 1.000 0.800 C 1.456 H: 9 5.879 1.907 0.200 0.332 0.875 0.625 CB 1.247 I: 10 4.432 1.860 0.376 0.398 0.667 0.222 CB 0.965 J: 6 2.071 1.285 0.614 0.701 0.600 0.600 O 0.620 K: 8 6.459 2.083 -0.027 0.832 1.000 0.714 CB 0.905 L: 8 9.525 1.750 0.333 0.752 1.000 0.571 N 1.233 M: 8 5.802 2.116 0.478 0.543 0.714 0.571 CB 0.942 8 residues pruned to eliminate duplicates N: 6 5.534 1.749 -0.018 0.498 1.000 0.600 N 1.444 O: 9 5.973 1.911 0.578 0.546 0.625 0.375 CB 1.072 10 residues pruned to eliminate duplicates P: 15 12.834 1.922 0.936 0.545 0.714 0.286 CB 1.235 14 residues pruned to eliminate duplicates Q: 7 6.400 1.803 0.672 0.554 0.833 0.667 N 0.987 R: 13 14.147 1.930 0.219 0.822 1.000 0.667 CB 1.312 10 residues pruned to eliminate duplicates S: 10 7.910 1.650 0.344 0.576 0.778 0.444 CA 1.421 T: 7 4.353 1.762 0.485 0.585 0.833 0.667 CB 0.752 5 residues pruned to eliminate duplicates 6 1.799 2.125 0.248 0.478 0.600 0.600 CB 0.517 ? U: 13 15.870 1.983 0.570 0.792 0.917 0.583 CB 1.243 16 residues pruned to eliminate duplicates V: 6 10.347 2.182 0.356 0.739 1.000 0.600 CB 1.263 W: 6 4.370 1.977 -0.092 0.730 0.800 0.600 CB 1.107 X: 12 13.799 1.987 0.685 0.729 0.818 0.727 CB 1.235 10 residues pruned to eliminate duplicates Y: 9 11.814 1.831 0.790 0.851 0.875 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 7.515 2.021 0.024 0.825 1.000 0.800 N 1.226 Z: 6 4.192 1.728 0.831 0.362 0.600 0.400 CB 1.146 Z: 8 7.164 1.665 0.325 0.664 0.857 0.714 O 1.230 Z: 9 3.865 1.741 0.256 0.291 0.875 0.250 CB 0.903 7 residues pruned to eliminate duplicates Z: 15 8.331 1.659 0.482 0.475 0.857 0.500 CB 1.084 Z: 7 7.571 2.049 0.748 0.859 0.667 0.667 CB 0.952 Z: 9 7.555 1.839 0.470 0.618 0.875 0.625 CB 1.010 Z: 8 5.800 1.698 0.121 0.532 1.000 0.429 N 1.116 Z: 8 2.811 1.484 0.015 0.349 0.714 0.286 O 1.164 Z: 7 2.185 1.935 0.521 0.803 0.667 0.500 N 0.349 Z: 6 7.105 1.829 0.642 0.735 0.800 0.800 CB 1.071 Z: 13 7.703 1.830 0.274 0.471 0.833 0.417 CB 1.178 Z: 7 9.223 1.809 0.265 0.745 1.000 0.833 N 1.322 6 residues pruned to eliminate duplicates Z: 6 6.742 1.948 0.382 0.385 0.800 0.400 CB 1.581 7 residues pruned to eliminate duplicates Z: 13 6.278 1.907 0.322 0.757 0.750 0.333 CB 0.762 7 residues pruned to eliminate duplicates 6 1.676 1.657 -0.158 0.458 0.800 0.400 CB 0.701 ? Z: 6 6.223 1.665 0.184 0.653 1.000 0.600 CB 1.225 Z: 10 20.736 2.143 0.682 0.885 1.000 0.889 CB 1.384 13 residues pruned to eliminate duplicates Z: 6 3.386 1.794 0.618 0.668 1.000 0.800 CB 0.446 Z: 19 13.241 1.846 0.577 0.471 0.833 0.333 CB 1.325 Z: 8 5.049 1.868 0.242 0.426 0.857 0.571 CB 1.036 Z: 7 2.440 1.600 0.489 0.278 0.667 0.333 CB 0.806 Z: 8 17.921 2.128 0.558 0.853 1.000 0.857 N 1.509 8 residues pruned to eliminate duplicates Z: 6 4.149 1.712 0.391 0.587 0.800 0.400 CB 0.896 Z: 9 8.180 1.881 0.277 0.412 1.000 0.625 CB 1.321 Z: 9 3.517 1.717 0.283 0.269 0.750 0.500 CB 0.978 Z: 6 7.447 2.083 0.367 0.470 0.800 0.800 CB 1.508 Z: 6 6.048 1.651 0.583 0.748 0.800 0.800 CB 1.037 Z: 7 7.259 2.056 0.084 0.554 1.000 0.833 CB 1.262 Z: 7 4.091 1.719 0.153 0.487 0.833 0.667 CB 1.024 Z: 7 5.031 1.875 0.745 0.269 0.667 0.333 CB 1.224 Z: 6 6.203 1.930 0.568 0.625 1.000 0.800 CB 0.815 7 residues pruned to eliminate duplicates Z: 9 7.088 1.632 0.550 0.545 1.000 0.625 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 5.964 1.811 0.490 0.416 0.800 0.300 CB 0.954 Z: 7 4.865 1.481 0.449 0.736 0.833 0.833 N 0.898 Z: 8 6.298 1.919 0.118 0.638 0.857 0.429 CB 1.138 8 residues pruned to eliminate duplicates Z: 10 5.318 1.730 0.188 0.528 0.778 0.556 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 3.920 1.609 0.037 0.400 0.833 0.500 N 1.278 Z: 9 3.111 1.505 0.547 0.304 0.625 0.375 CB 0.940 Z: 7 4.227 1.713 0.587 0.428 0.667 0.500 CB 1.026 7 residues pruned to eliminate duplicates Z: 6 7.326 1.649 0.777 0.476 0.800 0.400 O 1.432 6 residues pruned to eliminate duplicates Z: 6 3.272 1.984 -0.025 0.327 0.800 0.600 N 1.143 Z: 10 8.198 1.725 0.505 0.405 0.889 0.556 CB 1.309 6 residues pruned to eliminate duplicates Z: 8 5.970 1.804 0.217 0.464 0.857 0.429 CB 1.243 Z: 8 2.410 1.378 0.309 0.267 0.857 0.286 N 0.769 Z: 6 4.523 1.975 0.280 0.374 0.800 0.600 N 1.144 12 residues pruned to eliminate duplicates Z: 6 2.113 1.258 0.803 0.289 0.600 0.600 N 0.880 Z: 6 3.118 1.308 0.533 0.562 0.800 0.400 N 0.819 Z: 16 5.257 1.723 0.489 0.314 0.733 0.533 CB 0.886 7 residues pruned to eliminate duplicates Z: 6 4.984 1.573 0.275 0.344 1.000 0.600 N 1.317 Z: 8 10.387 1.630 0.555 0.613 1.000 0.571 CA 1.391 6 residues pruned to eliminate duplicates Z: 9 2.694 1.480 0.325 0.209 0.625 0.500 CB 1.096 Z: 7 5.879 1.937 0.252 0.705 0.833 0.500 CB 0.986 7 residues pruned to eliminate duplicates Z: 7 7.795 2.040 0.515 0.424 1.000 0.833 CB 1.115 7 residues pruned to eliminate duplicates 6 1.264 1.372 0.561 0.329 0.400 0.400 N 0.795 ? Z: 10 3.342 1.763 0.392 0.179 0.667 0.333 CB 1.004 10 residues pruned to eliminate duplicates Z: 7 3.168 1.581 0.155 0.367 0.833 0.333 CB 0.980 Z: 9 2.631 1.463 0.633 0.197 0.750 0.500 N 0.745 Z: 11 5.998 1.648 0.411 0.542 0.700 0.500 N 1.118 Z: 7 2.629 1.448 0.747 0.218 0.667 0.500 N 0.887 Z: 8 5.011 1.562 0.644 0.396 0.714 0.429 N 1.152 Z: 10 4.938 1.806 0.304 0.290 0.778 0.444 CB 1.138 Z: 6 2.129 1.515 0.308 0.285 0.600 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 6 2.494 1.638 0.491 0.285 1.000 0.600 CB 0.582 Z: 8 8.809 1.870 0.460 0.528 0.857 0.429 N 1.384 Z: 8 10.183 1.723 1.099 0.485 0.857 0.429 N 1.260 8 residues pruned to eliminate duplicates Z: 6 4.629 1.805 0.176 0.513 0.800 0.600 CB 1.204 6 residues pruned to eliminate duplicates Z: 9 4.498 1.439 0.794 0.186 1.000 0.625 CB 0.898 Z: 9 6.403 2.026 0.112 0.814 1.000 0.750 CB 0.764 Z: 6 2.550 1.866 0.602 0.134 0.600 0.400 CB 1.002 Z: 9 12.568 1.573 0.787 0.750 1.000 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 14 11.101 1.926 0.544 0.567 0.846 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 7 8.451 1.960 0.580 0.603 0.667 0.667 O 1.515 Z: 6 3.627 1.560 0.543 0.483 0.800 0.400 CB 0.857 Z: 6 2.545 1.316 0.474 0.461 0.800 0.600 O 0.763 Z: 9 4.940 1.574 0.761 0.284 0.750 0.500 N 1.072 Z: 10 18.717 2.146 0.700 0.754 1.000 0.667 CB 1.363 10 residues pruned to eliminate duplicates Z: 6 4.732 1.705 0.742 0.567 0.800 0.400 CB 0.835 6 residues pruned to eliminate duplicates Z: 6 4.264 1.697 0.517 0.569 0.800 0.400 CB 0.866 Z: 7 4.827 1.672 0.409 0.478 0.667 0.500 C 1.282 7 residues pruned to eliminate duplicates Z: 6 2.655 1.152 0.973 0.483 0.800 0.600 O 0.664 Z: 7 10.080 2.068 0.639 0.664 1.000 0.667 CB 1.043 17 residues pruned to eliminate duplicates Z: 6 3.819 1.668 0.188 0.498 0.800 0.200 N 1.080 8 residues pruned to eliminate duplicates 6 1.232 1.159 0.213 0.325 1.000 0.400 N 0.475 ? Z: 7 6.679 1.793 -0.038 0.694 1.000 0.667 CB 1.325 Z: 7 3.930 1.835 -0.020 0.385 0.833 0.667 CA 1.211 Z: 8 4.901 1.740 0.254 0.542 1.000 0.429 CB 0.814 Z: 6 3.153 1.379 0.440 0.380 0.800 0.400 CB 1.008 Z: 6 4.870 1.530 0.417 0.412 1.000 0.600 CB 1.102 Z: 7 3.938 1.703 0.506 0.304 1.000 0.667 N 0.779 Z: 9 10.374 1.981 0.622 0.305 0.875 0.250 CB 1.620 Z: 8 4.086 1.861 0.674 0.243 0.857 0.429 CB 0.778 Z: 14 6.068 1.681 0.520 0.335 0.615 0.538 CB 1.282 Z: 6 4.354 1.725 0.148 0.440 0.800 0.400 CA 1.307 Z: 6 6.321 1.465 0.585 0.578 1.000 0.800 O 1.129 Z: 7 11.433 1.758 0.343 0.836 1.000 0.667 O 1.480 Z: 7 3.739 1.728 0.476 0.240 0.833 0.167 CB 0.970 7 residues pruned to eliminate duplicates Z: 6 7.979 1.972 0.560 0.686 1.000 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 6 2.874 1.779 0.020 0.364 1.000 0.600 CB 0.820 Z: 6 3.750 1.678 0.357 0.419 0.800 0.600 CB 1.001 Z: 6 3.119 1.341 0.588 0.494 0.800 0.400 CB 0.824 Z: 8 4.945 1.699 0.380 0.337 0.857 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 6 2.504 1.256 0.325 0.578 0.800 0.600 CB 0.780 Z: 6 7.060 1.869 0.311 0.457 1.000 0.600 N 1.347 Z: 6 4.533 1.357 0.943 0.583 0.600 0.400 N 1.183 Z: 7 2.410 1.599 0.495 0.416 0.500 0.333 CB 0.899 7 1.676 1.423 -0.116 0.277 0.833 0.500 CB 0.839 ? Z: 7 4.967 1.399 0.515 0.567 0.833 0.500 O 1.076 6 residues pruned to eliminate duplicates 6 1.635 0.961 0.286 0.453 0.800 0.400 O 0.777 ? Z: 6 2.709 1.381 0.390 0.459 0.800 0.800 CB 0.823 Z: 6 2.377 1.474 0.018 0.401 0.800 0.400 CB 0.982 Z: 6 3.730 1.707 0.317 0.426 0.800 0.400 CB 1.001 Z: 7 3.806 1.730 0.194 0.495 0.833 0.500 CB 0.908 Z: 7 4.546 1.398 0.116 0.662 1.000 0.833 O 1.024 7 residues pruned to eliminate duplicates Z: 6 5.937 1.675 0.330 0.433 1.000 0.800 CB 1.278 Z: 13 5.941 1.370 0.546 0.316 0.833 0.333 O 1.191 Z: 6 3.949 1.283 0.539 0.728 0.800 0.600 N 0.911 12 1.735 1.688 0.440 0.176 0.636 0.273 CB 0.501 ? Z: 8 9.082 1.850 0.905 0.453 0.857 0.714 CB 1.193 Z: 10 3.412 1.487 0.297 0.330 0.667 0.222 O 1.066 Z: 9 3.690 1.523 0.898 0.277 0.500 0.250 N 1.162 Z: 6 4.359 1.800 -0.100 0.731 1.000 0.800 CB 0.977 Z: 6 2.864 1.218 0.671 0.283 0.800 0.400 CB 1.004 Z: 7 2.486 1.495 0.173 0.232 0.667 0.500 C 1.185 Z: 8 4.018 1.454 0.311 0.393 0.857 0.571 CB 1.041 Z: 6 4.804 1.452 0.493 0.680 0.800 0.400 CB 1.050 Z: 6 3.856 1.503 0.528 0.609 0.800 0.600 N 0.846 Z: 8 4.829 1.424 0.475 0.347 0.857 0.571 CA 1.197 Z: 6 4.277 1.155 0.666 0.717 1.000 0.600 CB 0.817 Z: 8 2.787 1.536 0.211 0.437 0.857 0.286 CB 0.705 Z: 6 7.382 1.317 0.630 0.800 1.000 0.800 CA 1.183 Z: 7 7.490 1.860 0.462 0.792 0.833 0.500 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 2.031 2.049 0.260 0.260 0.600 0.600 CB 0.772 Z: 6 4.638 1.374 0.349 0.656 1.000 0.800 N 0.969 6 residues pruned to eliminate duplicates Z: 7 2.224 1.311 0.246 0.283 0.833 0.167 CB 0.851 Z: 7 2.045 1.208 0.233 0.302 0.833 0.500 CB 0.838 Z: 8 2.091 1.118 0.626 0.453 0.714 0.571 N 0.638 Z: 6 2.769 1.468 0.767 0.290 1.000 0.200 N 0.604 6 residues pruned to eliminate duplicates Z: 9 8.745 2.052 0.225 0.687 1.000 0.625 CB 1.036 6 residues pruned to eliminate duplicates Z: 9 2.968 1.482 0.541 0.467 0.750 0.250 CB 0.633 Z: 10 9.027 1.726 0.624 0.310 0.889 0.556 CB 1.491 10 residues pruned to eliminate duplicates 7 1.279 1.029 0.437 0.232 0.667 0.500 N 0.724 ? Z: 7 2.979 1.415 0.622 0.245 0.667 0.500 CB 1.067 Z: 6 5.315 1.483 0.075 0.627 1.000 0.600 C 1.322 Z: 12 2.243 1.292 0.269 0.141 0.727 0.364 CB 0.885 Z: 8 2.869 1.434 0.182 0.361 0.857 0.571 CB 0.866 Z: 7 5.009 1.592 0.300 0.324 1.000 0.333 CB 1.199 Z: 6 2.063 1.500 0.340 0.213 0.600 0.600 N 1.074 7 1.884 1.296 0.351 0.137 0.833 0.500 CB 0.827 ? Z: 14 5.975 1.869 0.477 0.288 0.769 0.385 CB 0.990 Z: 10 2.660 1.307 0.361 0.507 0.778 0.556 CB 0.636 Z: 9 4.827 1.525 0.524 0.286 0.875 0.500 N 1.069 9 residues pruned to eliminate duplicates Z: 10 8.555 2.102 0.432 0.638 0.667 0.333 N 1.249 10 residues pruned to eliminate duplicates Z: 8 6.895 1.561 0.872 0.368 1.000 0.571 CB 1.027 Z: 6 6.415 1.624 0.695 0.456 1.000 0.600 CB 1.090 5 residues pruned to eliminate duplicates Z: 8 10.532 1.781 0.702 0.624 1.000 0.857 CB 1.169 8 1.939 1.283 0.096 0.358 0.571 0.286 C 1.063 ? Z: 6 5.093 1.542 0.877 0.300 0.800 0.200 C 1.230 Z: 6 3.673 1.539 0.447 0.440 0.800 0.200 N 0.981 Z: 6 3.052 1.458 0.765 0.411 0.800 0.600 CB 0.727 6 residues pruned to eliminate duplicates Z: 6 2.885 1.448 1.175 0.249 0.800 0.600 CB 0.684 Z: 6 2.279 1.344 0.306 0.447 0.800 0.600 CB 0.767 Z: 8 3.385 1.245 0.366 0.244 1.000 0.286 N 1.012 Z: 7 2.822 1.547 0.318 0.258 0.667 0.500 CB 1.117 7 1.788 1.229 0.105 0.243 0.833 0.500 CB 0.867 ? Z: 6 2.019 1.078 0.360 0.274 0.800 0.400 O 0.994 Z: 14 5.800 1.594 0.502 0.276 0.923 0.308 N 0.938 Z: 13 3.753 1.595 0.504 0.267 0.833 0.500 CB 0.706 Z: 7 2.296 1.616 -0.327 0.597 0.833 0.333 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 4.494 1.699 -0.093 0.516 0.857 0.429 CB 1.266 Z: 9 6.876 1.387 0.689 0.375 1.000 0.625 CA 1.186 Z: 7 7.044 1.861 0.466 0.319 1.000 0.500 N 1.287 Z: 8 3.505 1.532 0.264 0.356 0.857 0.571 CB 0.933 Using tripeptides from previous cycle as seeds Z: 8 4.431 1.882 -0.028 0.401 0.857 0.286 N 1.186 8 residues pruned to eliminate duplicates Z: 7 7.844 1.964 0.234 0.669 1.000 0.500 N 1.131 7 residues pruned to eliminate duplicates Z: 6 2.738 1.351 0.679 0.279 0.800 0.400 CA 0.867 Z: 8 4.305 1.690 0.372 0.297 0.857 0.286 CB 1.028 8 residues pruned to eliminate duplicates Z: 10 3.300 1.679 -0.124 0.253 0.778 0.333 O 1.277 Z: 6 5.852 1.450 0.782 0.522 1.000 0.600 N 0.990 Z: 6 2.079 1.620 0.088 0.291 0.600 0.400 CB 1.112 Z: 8 3.830 1.526 0.063 0.425 0.857 0.714 CB 1.125 8 residues pruned to eliminate duplicates Z: 9 7.779 1.885 0.251 0.427 1.000 0.750 CB 1.259 15 residues pruned to eliminate duplicates Z: 10 14.097 2.043 0.387 0.623 1.000 0.222 CB 1.477 12 residues pruned to eliminate duplicates Z: 7 5.061 1.566 0.698 0.258 0.833 0.333 O 1.230 16 residues pruned to eliminate duplicates Z: 6 4.423 1.382 0.297 0.464 1.000 0.400 N 1.145 Z: 6 5.016 1.595 0.343 0.445 0.800 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 7 7.445 1.881 0.270 0.669 1.000 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 6.830 2.025 0.838 0.345 1.000 0.600 CB 0.970 8 residues pruned to eliminate duplicates Z: 7 7.534 1.391 1.050 0.519 1.000 0.500 CA 1.058 6 residues pruned to eliminate duplicates Z: 9 9.119 1.532 0.807 0.801 0.875 0.750 N 1.023 9 residues pruned to eliminate duplicates Z: 7 7.376 1.542 0.388 0.723 1.000 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 7 4.765 1.663 0.282 0.419 0.833 0.500 N 1.191 7 residues pruned to eliminate duplicates Z: 6 5.567 1.701 0.255 0.563 1.000 0.800 CB 1.098 6 residues pruned to eliminate duplicates Z: 8 3.665 1.752 0.160 0.328 0.714 0.571 CB 1.152 Z: 6 2.904 1.733 0.347 0.342 0.600 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 9 5.991 1.569 0.403 0.402 0.875 0.375 O 1.219 10 residues pruned to eliminate duplicates Z: 6 3.897 1.583 0.428 0.427 0.800 0.600 CA 1.040 Z: 6 2.180 1.401 0.672 0.326 0.800 0.200 N 0.629 6 residues pruned to eliminate duplicates Z: 6 3.646 1.784 0.083 0.310 0.800 0.600 O 1.303 6 residues pruned to eliminate duplicates Z: 8 8.772 2.003 0.458 0.355 0.857 0.429 CB 1.549 9 residues pruned to eliminate duplicates Z: 6 2.052 1.426 0.065 0.288 0.800 0.600 N 0.959 Z: 6 2.945 1.758 -0.029 0.266 0.800 0.400 CB 1.260 4 residues pruned to eliminate duplicates Z: 8 6.132 1.427 0.274 0.672 1.000 0.857 N 1.088 7 residues pruned to eliminate duplicates Z: 10 5.549 1.341 0.466 0.601 0.778 0.556 N 1.098 10 residues pruned to eliminate duplicates Z: 7 5.462 1.420 0.547 0.589 0.833 0.667 O 1.119 7 residues pruned to eliminate duplicates Z: 7 2.550 1.493 0.240 0.414 0.667 0.333 O 0.923 7 residues pruned to eliminate duplicates Z: 6 6.765 1.573 0.516 0.640 1.000 0.800 N 1.112 6 residues pruned to eliminate duplicates Z: 7 6.068 1.697 0.261 0.620 1.000 0.667 CB 1.033 Z: 7 3.963 1.652 -0.012 0.662 1.000 0.333 N 0.854 7 residues pruned to eliminate duplicates Z: 6 2.317 1.564 0.257 0.296 0.600 0.600 CB 1.103 Z: 7 11.444 1.858 0.329 0.747 1.000 1.000 N 1.516 7 residues pruned to eliminate duplicates Z: 8 8.575 1.820 0.463 0.547 0.857 0.571 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 9.945 1.770 0.472 0.726 1.000 0.833 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 14.093 1.895 0.693 0.753 1.000 0.333 CB 1.432 8 residues pruned to eliminate duplicates Z: 6 12.616 1.961 0.627 0.717 1.000 0.400 CB 1.453 6 residues pruned to eliminate duplicates Z: 6 4.459 1.393 0.379 0.650 1.000 0.600 O 0.903 Z: 8 16.591 1.886 0.521 0.853 1.000 1.000 CA 1.616 8 residues pruned to eliminate duplicates Z: 8 13.873 1.954 0.770 0.572 0.857 0.571 CA 1.651 14 residues pruned to eliminate duplicates Z: 9 9.858 1.898 0.654 0.426 0.875 0.625 CB 1.370 9 residues pruned to eliminate duplicates Z: 10 13.352 1.715 0.975 0.660 1.000 0.667 CA 1.133 7 residues pruned to eliminate duplicates Z: 8 11.477 1.870 0.457 0.688 0.857 0.714 O 1.563 8 residues pruned to eliminate duplicates Z: 9 8.927 1.872 0.484 0.586 0.875 0.625 N 1.196 9 residues pruned to eliminate duplicates Z: 8 6.105 1.971 0.824 0.422 0.714 0.429 N 0.974 Z: 10 9.445 1.781 0.403 0.718 1.000 0.778 CB 1.035 17 residues pruned to eliminate duplicates Z: 9 4.594 1.296 1.139 0.651 0.750 0.500 CB 0.678 8 residues pruned to eliminate duplicates Z: 6 6.580 1.613 0.426 0.430 1.000 0.800 CB 1.376 Z: 6 8.756 1.758 0.683 0.469 1.000 0.600 N 1.366 7 residues pruned to eliminate duplicates Z: 6 5.129 1.671 0.827 0.246 0.800 0.600 N 1.259 5 residues pruned to eliminate duplicates Z: 6 5.431 1.896 0.062 0.437 1.000 0.600 CB 1.287 6 residues pruned to eliminate duplicates Z: 7 11.682 1.770 0.753 0.870 1.000 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 10.656 1.891 0.943 0.851 0.800 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 7 10.821 1.778 0.833 0.667 1.000 0.667 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 9.473 1.866 0.723 0.822 1.000 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 11 8.433 1.582 0.833 0.570 0.900 0.700 CB 0.955 9 residues pruned to eliminate duplicates Z: 8 7.230 1.719 0.464 0.674 0.857 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 9.449 1.552 0.793 0.766 0.875 0.625 N 1.084 Z: 9 7.595 1.462 0.756 0.667 0.750 0.625 N 1.195 9 residues pruned to eliminate duplicates Z: 10 10.209 1.796 0.560 0.476 0.889 0.333 CB 1.400 9 residues pruned to eliminate duplicates Z: 6 4.303 1.806 0.247 0.478 0.600 0.200 CB 1.455 6 residues pruned to eliminate duplicates Z: 7 3.519 1.817 0.503 0.350 0.500 0.167 CB 1.238 7 residues pruned to eliminate duplicates Z: 10 5.272 1.557 0.334 0.494 0.778 0.333 CB 1.094 10 residues pruned to eliminate duplicates Z: 8 8.915 1.816 0.613 0.595 1.000 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 8 6.658 1.633 0.419 0.547 1.000 0.571 N 1.037 11 residues pruned to eliminate duplicates Z: 6 8.834 1.656 0.702 0.662 1.000 0.800 N 1.207 6 residues pruned to eliminate duplicates Z: 16 8.111 1.854 0.492 0.378 0.800 0.400 N 1.078 31 residues pruned to eliminate duplicates Z: 8 7.209 1.925 0.247 0.533 0.857 0.429 N 1.283 8 residues pruned to eliminate duplicates Z: 13 9.816 1.879 0.581 0.449 0.833 0.500 N 1.206 13 residues pruned to eliminate duplicates Z: 13 7.352 1.945 0.449 0.484 0.667 0.417 N 1.148 13 residues pruned to eliminate duplicates Z: 12 6.110 1.813 0.370 0.257 0.909 0.364 CB 1.077 Z: 13 12.041 1.978 0.361 0.682 0.750 0.417 N 1.457 25 residues pruned to eliminate duplicates Z: 14 17.474 2.052 0.411 0.623 1.000 0.308 CB 1.491 14 residues pruned to eliminate duplicates Z: 9 16.193 2.326 0.488 0.626 0.750 0.375 N 1.959 9 residues pruned to eliminate duplicates Z: 13 12.412 1.926 0.522 0.626 0.833 0.583 N 1.303 13 residues pruned to eliminate duplicates Z: 12 8.872 2.219 0.207 0.594 0.636 0.455 N 1.434 12 residues pruned to eliminate duplicates Z: 10 9.523 2.123 0.306 0.658 0.778 0.556 N 1.271 10 residues pruned to eliminate duplicates Z: 9 5.418 1.950 0.258 0.412 0.750 0.250 N 1.141 Z: 14 17.101 2.064 0.437 0.717 0.923 0.538 N 1.424 23 residues pruned to eliminate duplicates Z: 20 14.480 1.937 0.521 0.586 0.789 0.263 N 1.315 20 residues pruned to eliminate duplicates Z: 18 18.063 2.048 0.474 0.783 0.765 0.647 N 1.479 18 residues pruned to eliminate duplicates Z: 13 15.153 1.885 0.874 0.627 0.833 0.500 N 1.318 13 residues pruned to eliminate duplicates Z: 6 9.385 1.987 0.258 0.752 0.800 0.800 O 1.676 6 residues pruned to eliminate duplicates Z: 9 7.850 2.066 0.264 0.492 0.875 0.500 CB 1.224 9 residues pruned to eliminate duplicates Z: 19 15.202 1.923 0.665 0.446 1.000 0.278 CB 1.183 19 residues pruned to eliminate duplicates Z: 8 6.558 1.943 0.064 0.667 0.714 0.571 CB 1.438 8 residues pruned to eliminate duplicates Z: 9 10.224 1.903 0.222 0.591 1.000 0.375 CB 1.426 10 residues pruned to eliminate duplicates Z: 7 6.264 1.809 0.192 0.603 0.833 0.667 N 1.290 7 residues pruned to eliminate duplicates Z: 12 8.331 1.653 0.464 0.547 0.909 0.545 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 10.877 1.658 0.452 0.695 0.889 0.556 N 1.418 10 residues pruned to eliminate duplicates Z: 11 8.736 1.756 0.489 0.533 0.800 0.400 N 1.279 11 residues pruned to eliminate duplicates Z: 10 7.243 1.564 1.051 0.469 0.778 0.556 CB 0.999 10 residues pruned to eliminate duplicates Z: 13 8.233 1.604 0.528 0.647 0.917 0.583 CB 0.922 13 residues pruned to eliminate duplicates Z: 10 13.661 1.986 0.532 0.859 0.778 0.667 N 1.416 Z: 11 17.631 1.926 0.777 0.896 0.800 0.700 N 1.458 15 residues pruned to eliminate duplicates Z: 12 23.575 1.976 0.819 0.858 1.000 0.727 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 22.092 1.973 0.775 0.890 1.000 0.833 CB 1.310 12 residues pruned to eliminate duplicates Z: 12 11.735 1.704 0.723 0.868 0.909 0.818 CB 0.969 12 residues pruned to eliminate duplicates Z: 10 10.752 1.985 0.630 0.657 0.778 0.667 CB 1.231 10 residues pruned to eliminate duplicates Z: 8 8.259 2.024 0.435 0.657 0.857 0.571 CB 1.084 8 residues pruned to eliminate duplicates Z: 9 11.132 2.126 0.780 0.570 1.000 0.500 CB 0.972 9 residues pruned to eliminate duplicates Z: 8 10.542 2.026 0.499 0.609 0.857 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 10 8.527 1.759 0.669 0.469 1.000 0.778 CB 1.000 10 residues pruned to eliminate duplicates Z: 7 15.587 2.264 0.817 0.850 0.833 0.833 CB 1.375 7 residues pruned to eliminate duplicates Z: 7 10.096 2.097 0.186 0.772 1.000 0.333 N 1.303 8 residues pruned to eliminate duplicates Z: 7 5.836 1.797 0.423 0.557 0.833 0.500 N 1.058 7 residues pruned to eliminate duplicates Z: 7 12.734 1.930 0.605 0.797 1.000 0.500 CA 1.294 7 residues pruned to eliminate duplicates Z: 8 11.478 1.920 0.391 0.836 1.000 0.429 N 1.216 8 residues pruned to eliminate duplicates Z: 6 6.156 2.001 0.422 0.644 0.800 0.200 CB 1.057 5 residues pruned to eliminate duplicates Z: 13 20.905 1.978 0.652 0.854 1.000 0.917 CB 1.364 10 residues pruned to eliminate duplicates Z: 10 22.240 2.185 0.646 0.889 1.000 0.889 CB 1.484 10 residues pruned to eliminate duplicates Z: 10 14.409 2.239 0.542 0.578 0.889 0.667 N 1.452 10 residues pruned to eliminate duplicates Z: 16 9.814 1.856 0.791 0.411 0.800 0.400 CB 1.045 16 residues pruned to eliminate duplicates Z: 12 15.740 2.051 0.362 0.761 0.909 0.545 CB 1.482 12 residues pruned to eliminate duplicates Z: 9 14.873 2.205 0.756 0.557 0.875 0.500 CB 1.468 9 residues pruned to eliminate duplicates Z: 11 9.589 2.057 0.599 0.492 0.700 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 11 12.349 2.107 0.684 0.621 0.900 0.500 CB 1.090 11 residues pruned to eliminate duplicates Z: 11 17.485 2.102 0.727 0.822 1.000 0.700 N 1.153 11 residues pruned to eliminate duplicates Z: 12 15.943 2.043 1.011 0.723 0.818 0.545 CB 1.168 12 residues pruned to eliminate duplicates Z: 14 17.082 2.000 0.731 0.790 0.923 0.692 CB 1.149 14 residues pruned to eliminate duplicates Z: 6 5.374 1.793 0.723 0.426 1.000 0.800 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 8.162 1.927 0.593 0.559 1.000 1.000 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 5.183 1.572 0.289 0.542 1.000 0.400 CA 1.098 6 residues pruned to eliminate duplicates Z: 9 5.104 1.899 0.205 0.237 0.875 0.375 N 1.223 9 residues pruned to eliminate duplicates Z: 15 6.940 1.812 0.454 0.251 0.786 0.500 N 1.193 8 residues pruned to eliminate duplicates Z: 8 4.359 1.232 0.658 0.470 1.000 0.714 CB 0.831 8 residues pruned to eliminate duplicates Z: 14 8.598 1.686 0.289 0.398 1.000 0.538 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 4.383 1.429 0.497 0.415 1.000 1.000 N 1.001 6 residues pruned to eliminate duplicates Z: 17 5.757 1.371 0.346 0.339 0.875 0.500 CB 1.062 17 residues pruned to eliminate duplicates Z: 6 4.336 1.640 0.131 0.401 0.800 0.200 N 1.450 6 residues pruned to eliminate duplicates 7 1.552 1.395 0.303 0.362 0.500 0.333 CB 0.809 ? 357 residues left after pruning, divided into chains as follows: A: 10 B: 19 C: 8 D: 10 E: 6 F: 10 G: 9 H: 7 I: 6 J: 6 K: 6 L: 6 M: 6 N: 6 O: 6 P: 6 Q: 6 R: 6 S: 6 T: 11 U: 6 V: 8 W: 8 X: 8 Y: 8 Z: 8 Z: 7 Z: 6 Z: 7 Z: 6 Z: 12 Z: 6 Z: 10 Z: 9 Z: 25 Z: 11 Z: 13 Z: 8 Z: 13 Z: 16 Z: 6 CC for partial structure against native data = 9.91 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.513, Connect. = 0.595 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.617, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6558 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.555 1.531 0.503 0.294 0.600 0.600 O 1.042 B: 8 6.936 1.874 0.140 0.758 0.857 0.571 CB 1.138 C: 6 2.227 1.726 0.438 0.334 0.600 0.600 O 0.802 D: 6 9.518 1.909 1.080 0.833 1.000 0.800 N 0.804 E: 9 9.309 2.055 0.370 0.534 1.000 0.500 CB 1.130 F: 6 6.601 1.890 0.572 0.639 0.600 0.600 N 1.454 G: 6 4.735 1.825 0.863 0.785 0.800 0.600 N 0.606 6 residues pruned to eliminate duplicates H: 8 8.246 1.550 0.454 0.806 1.000 0.857 N 1.059 I: 17 12.995 1.875 0.561 0.519 0.812 0.438 CB 1.340 J: 7 17.925 2.141 0.527 0.907 1.000 1.000 CB 1.590 K: 8 6.024 2.027 0.366 0.544 0.857 0.571 CB 0.918 L: 6 6.782 2.026 0.147 0.314 1.000 0.600 CB 1.604 M: 7 7.291 1.975 0.081 0.780 0.833 0.833 CB 1.307 7 residues pruned to eliminate duplicates N: 6 3.368 1.615 0.093 0.758 0.800 0.400 N 0.848 O: 6 4.766 1.886 0.589 0.367 0.600 0.200 CB 1.368 P: 12 12.680 2.046 0.402 0.800 0.818 0.818 CB 1.254 12 residues pruned to eliminate duplicates 6 1.919 1.708 0.320 0.345 0.600 0.400 CB 0.751 ? Q: 8 7.998 1.605 0.596 0.444 1.000 0.857 N 1.251 R: 11 7.269 1.895 0.142 0.324 0.900 0.600 CB 1.432 6 residues pruned to eliminate duplicates S: 9 7.553 1.813 0.502 0.600 0.750 0.750 CB 1.189 T: 7 9.727 1.693 0.367 0.814 1.000 0.833 CB 1.306 U: 14 6.436 1.669 0.622 0.258 0.846 0.385 CB 1.028 V: 6 4.335 1.686 0.491 0.475 0.600 0.400 N 1.318 6 residues pruned to eliminate duplicates W: 6 4.598 1.596 0.280 0.590 1.000 0.600 N 0.923 6 residues pruned to eliminate duplicates X: 10 6.268 1.992 0.190 0.408 0.778 0.556 CB 1.248 10 residues pruned to eliminate duplicates Y: 6 4.090 1.289 0.377 0.743 1.000 0.600 CB 0.829 Z: 6 3.424 1.504 0.155 0.473 0.800 0.800 CB 1.133 Z: 6 5.444 1.881 0.197 0.654 0.800 0.400 CB 1.171 Z: 6 7.745 1.784 0.167 0.716 1.000 0.600 C 1.368 Z: 9 5.979 1.911 0.411 0.588 0.750 0.500 CB 0.961 8 residues pruned to eliminate duplicates Z: 11 3.516 1.521 0.290 0.305 0.800 0.300 CB 0.881 Z: 6 2.700 1.251 0.603 0.557 1.000 0.600 CB 0.570 Z: 8 11.482 1.896 0.525 0.702 0.857 0.857 N 1.457 Z: 6 3.207 1.634 0.486 0.614 0.600 0.200 N 0.884 Z: 7 4.600 1.619 0.501 0.452 1.000 0.333 CB 0.812 Z: 9 7.467 1.826 0.271 0.524 0.875 0.500 N 1.269 Z: 11 7.314 1.869 0.587 0.417 0.700 0.400 CB 1.215 Z: 6 3.309 1.917 0.468 0.294 0.600 0.400 N 1.104 Z: 7 4.648 1.709 0.190 0.387 0.833 0.500 N 1.261 7 residues pruned to eliminate duplicates Z: 6 4.126 1.661 -0.024 0.817 1.000 0.800 CB 0.864 Z: 8 6.127 1.868 0.060 0.589 0.857 0.714 CA 1.252 6 1.053 1.371 0.424 0.489 0.400 0.400 CB 0.610 ? Z: 9 10.981 1.772 0.647 0.737 1.000 0.500 CB 1.075 9 residues pruned to eliminate duplicates 6 1.790 1.496 0.078 0.292 0.600 0.400 CB 1.045 ? Z: 8 2.498 1.510 0.001 0.412 0.714 0.571 CB 0.959 Z: 7 3.550 1.522 0.523 0.413 0.667 0.500 N 1.027 Z: 7 9.210 1.941 0.316 0.806 1.000 1.000 CB 1.127 7 residues pruned to eliminate duplicates Z: 6 3.999 1.985 0.021 0.613 0.800 0.800 CB 0.991 Z: 17 4.426 1.541 0.219 0.382 0.812 0.500 CB 0.822 Z: 7 14.296 1.931 1.174 0.873 1.000 0.833 N 1.013 7 residues pruned to eliminate duplicates Z: 7 4.609 1.437 0.307 0.597 0.833 0.500 CB 1.096 Z: 7 10.446 1.937 0.365 0.780 0.833 0.833 N 1.512 7 residues pruned to eliminate duplicates Z: 10 4.633 1.306 0.404 0.504 0.778 0.556 CA 1.078 7 residues pruned to eliminate duplicates 7 0.962 1.196 0.084 0.244 0.667 0.500 N 0.611 ? Z: 8 5.385 1.923 -0.196 0.652 0.857 0.571 CA 1.333 13 residues pruned to eliminate duplicates Z: 8 2.471 1.382 0.387 0.340 0.714 0.286 CB 0.813 6 1.939 1.863 -0.293 0.279 0.600 0.600 N 1.408 ? Z: 8 3.841 1.671 0.382 0.417 0.571 0.286 CB 1.199 Z: 6 3.449 1.597 0.480 0.515 0.600 0.400 N 1.071 Z: 19 13.566 1.880 0.638 0.722 0.667 0.389 N 1.274 29 residues pruned to eliminate duplicates Z: 6 3.607 1.724 0.127 0.378 0.800 0.400 CB 1.182 Z: 6 14.605 1.784 1.267 0.771 1.000 0.600 CB 1.271 Z: 6 3.753 1.666 0.672 0.452 0.600 0.600 CB 1.055 Z: 8 4.455 1.725 0.086 0.751 1.000 0.286 CB 0.719 8 residues pruned to eliminate duplicates Z: 7 6.261 1.537 0.620 0.595 1.000 0.667 CB 0.938 Z: 7 3.016 1.544 0.019 0.460 0.833 0.667 CB 0.978 Z: 8 5.452 1.771 0.453 0.401 0.714 0.286 CB 1.244 Z: 10 6.449 1.729 0.336 0.418 0.889 0.556 N 1.140 Z: 11 7.604 1.701 0.764 0.655 0.800 0.300 CB 0.867 11 residues pruned to eliminate duplicates 7 1.834 1.233 0.241 0.363 0.833 0.500 CB 0.680 ? Z: 9 4.904 1.531 0.426 0.430 0.750 0.250 CB 1.138 6 1.673 1.153 0.004 0.483 0.800 0.800 N 0.822 ? Z: 9 6.386 1.796 0.562 0.534 0.750 0.500 CB 1.038 9 residues pruned to eliminate duplicates Z: 10 5.185 1.597 0.333 0.490 0.889 0.333 O 0.922 Z: 6 2.934 1.729 0.217 0.364 0.600 0.600 O 1.202 Z: 11 3.685 1.750 0.218 0.376 0.700 0.300 CB 0.892 8 residues pruned to eliminate duplicates Z: 8 4.508 1.464 0.615 0.428 0.857 0.429 N 0.906 Z: 17 7.067 1.936 0.377 0.358 0.625 0.125 CB 1.235 17 residues pruned to eliminate duplicates Z: 6 2.813 1.490 0.195 0.404 0.800 0.400 N 0.977 Z: 8 2.494 1.393 0.352 0.429 0.714 0.429 CB 0.754 Z: 7 7.948 1.957 0.428 0.510 1.000 0.833 CB 1.150 6 residues pruned to eliminate duplicates Z: 6 6.289 1.678 0.435 0.495 0.800 0.600 CB 1.468 Z: 6 2.116 1.771 0.068 0.299 0.600 0.400 CB 1.043 Z: 7 4.081 1.862 -0.049 0.351 0.833 0.667 CB 1.328 Z: 6 3.335 1.945 0.011 0.358 0.600 0.400 CB 1.474 Z: 7 10.508 1.948 0.655 0.533 0.833 0.667 CA 1.545 6 residues pruned to eliminate duplicates Z: 7 2.804 1.254 -0.029 0.631 1.000 0.833 CB 0.831 Z: 16 6.978 1.764 0.059 0.282 0.867 0.333 N 1.424 6 residues pruned to eliminate duplicates Z: 9 5.308 1.685 0.185 0.493 0.750 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 10 4.526 1.764 -0.061 0.439 0.889 0.444 CB 1.092 6 1.776 1.342 0.207 0.100 0.800 0.600 N 1.022 ? Z: 6 3.877 1.607 0.030 0.770 0.800 0.800 CB 1.032 Z: 8 4.160 1.209 0.213 0.704 1.000 0.571 CB 0.891 6 1.105 1.279 -0.216 0.390 0.800 0.400 CB 0.692 ? Z: 8 3.862 1.513 0.392 0.464 0.714 0.429 CB 1.006 6 1.448 1.350 0.223 0.347 0.600 0.600 CB 0.771 ? Z: 8 7.797 1.814 0.282 0.547 1.000 0.857 CB 1.210 Z: 6 3.095 1.433 0.415 0.357 0.600 0.400 N 1.328 Z: 6 6.094 1.684 0.367 0.541 1.000 0.400 CB 1.137 Z: 8 6.297 1.782 0.511 0.411 0.714 0.571 CB 1.358 Z: 12 5.384 1.476 0.559 0.311 0.909 0.455 CB 0.958 Z: 6 2.586 1.425 0.755 0.306 0.800 0.600 CB 0.717 Z: 8 4.127 1.369 0.584 0.358 1.000 0.571 CB 0.839 Z: 10 6.020 1.890 0.973 0.335 0.667 0.333 N 0.967 Z: 7 6.176 1.554 0.620 0.410 1.000 0.500 N 1.101 6 residues pruned to eliminate duplicates Z: 7 2.694 1.394 0.374 0.461 0.833 0.500 N 0.717 Z: 6 4.621 1.671 0.245 0.456 0.800 0.600 O 1.298 14 residues pruned to eliminate duplicates Z: 7 8.559 1.759 0.488 0.565 1.000 0.500 N 1.253 Z: 6 4.187 1.860 0.365 0.451 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 8 2.394 1.291 0.340 0.320 0.714 0.571 CB 0.893 6 1.742 1.709 0.132 0.757 1.000 0.600 CB 0.320 ? Z: 6 3.488 1.456 0.355 0.668 1.000 0.600 CB 0.677 Z: 7 3.130 1.590 0.388 0.330 0.667 0.167 O 1.046 Z: 9 4.132 1.464 0.449 0.357 0.875 0.375 N 0.918 Z: 9 6.547 1.917 0.472 0.438 0.750 0.500 CB 1.166 Z: 8 4.054 1.529 0.135 0.442 1.000 0.857 CB 0.938 Z: 7 4.946 1.908 0.141 0.614 0.833 0.667 CB 0.999 7 residues pruned to eliminate duplicates 7 1.131 1.597 0.467 0.283 0.500 0.167 CB 0.504 ? Z: 7 7.016 1.947 0.563 0.592 0.833 0.500 CB 1.034 Z: 6 3.771 1.277 0.403 0.498 1.000 0.800 CB 0.943 Z: 7 2.630 1.255 0.651 0.273 0.667 0.500 CB 1.005 Z: 7 2.830 1.673 0.060 0.414 0.833 0.333 N 0.855 7 residues pruned to eliminate duplicates 6 1.474 1.203 0.564 0.604 0.600 0.400 N 0.529 ? Z: 6 6.300 1.711 0.547 0.475 1.000 0.800 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 3.323 1.385 0.334 0.717 0.667 0.333 O 0.905 Z: 9 2.751 1.465 0.055 0.372 0.875 0.500 CB 0.825 6 1.482 1.143 0.438 0.297 0.800 0.400 CB 0.632 ? Z: 8 3.771 1.718 -0.018 0.330 0.857 0.286 CB 1.188 Z: 7 4.172 1.407 0.383 0.465 0.833 0.500 CA 1.088 Z: 6 3.823 1.572 0.145 0.658 0.800 0.600 O 1.026 6 residues pruned to eliminate duplicates Z: 6 2.661 1.347 0.025 0.431 1.000 0.400 CB 0.926 Z: 7 4.273 1.415 0.897 0.390 0.833 0.333 CB 0.876 Z: 10 2.652 1.332 0.160 0.314 0.778 0.667 CB 0.904 8 1.694 1.176 0.293 0.194 0.714 0.286 N 0.850 ? Z: 10 6.912 2.000 0.070 0.548 0.889 0.556 CB 1.157 Z: 6 3.598 2.031 0.236 0.184 1.000 0.200 CB 0.937 6 residues pruned to eliminate duplicates Z: 6 4.122 1.330 0.383 0.435 1.000 0.600 N 1.072 6 0.402 1.138 0.343 0.292 0.600 0.400 CB 0.247 ? Z: 7 2.049 1.279 0.394 0.313 0.833 0.500 CB 0.693 Z: 8 4.983 1.711 0.196 0.533 0.857 0.571 CB 1.040 6 1.862 1.292 0.133 0.368 0.800 0.400 CB 0.819 ? Z: 11 2.356 1.554 0.440 0.144 0.500 0.300 N 1.034 6 1.139 1.262 0.149 0.297 0.600 0.400 O 0.735 ? Z: 7 4.288 2.015 0.006 0.367 0.833 0.833 CB 1.196 Z: 7 2.653 1.459 0.345 0.284 0.667 0.500 CB 1.056 Z: 7 4.834 1.299 0.336 0.748 1.000 0.667 O 0.911 Z: 8 3.092 1.286 0.471 0.292 0.857 0.571 CB 0.911 Z: 6 4.457 1.272 0.650 0.767 0.800 0.400 CA 0.937 Z: 7 2.092 1.393 0.143 0.222 0.833 0.167 N 0.892 Z: 7 5.383 1.880 0.183 0.650 0.833 0.500 CB 1.031 Z: 8 2.612 1.519 0.136 0.316 0.571 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 10 3.969 1.668 0.557 0.209 0.556 0.222 CA 1.294 Z: 8 3.027 1.629 0.291 0.330 0.571 0.429 CB 1.147 Z: 6 4.012 1.761 0.317 0.367 0.800 0.600 CB 1.115 Z: 12 3.607 1.554 0.536 0.223 0.818 0.364 CB 0.770 Z: 8 4.020 1.283 0.479 0.501 0.857 0.714 C 0.933 Z: 11 4.199 1.402 0.283 0.389 0.900 0.600 CB 0.923 6 1.826 1.236 0.076 0.268 1.000 0.600 CB 0.800 ? Z: 11 8.280 1.422 0.748 0.520 0.800 0.600 N 1.291 Z: 8 3.261 2.001 0.486 0.336 0.429 0.143 N 1.157 Z: 6 2.370 1.254 0.888 0.142 0.800 0.400 N 0.872 7 1.403 1.512 0.130 0.242 1.000 0.500 CB 0.452 ? Z: 7 2.678 1.252 0.231 0.387 1.000 0.667 CB 0.800 Z: 8 7.151 1.542 0.196 0.680 1.000 0.571 CB 1.243 Z: 7 2.100 1.134 0.053 0.264 1.000 0.333 O 0.940 Z: 6 2.009 1.337 0.889 0.675 1.000 0.400 CB 0.303 5 residues pruned to eliminate duplicates Z: 6 2.491 1.370 0.528 0.318 0.800 0.600 CB 0.813 Z: 6 2.029 1.132 0.741 0.423 0.600 0.400 N 0.831 Z: 9 3.612 1.451 0.447 0.384 0.750 0.375 CB 0.917 6 1.835 1.623 -0.209 0.307 0.600 0.400 N 1.320 ? Z: 9 4.217 1.427 0.858 0.231 0.750 0.375 CA 1.026 6 1.323 0.975 0.259 0.511 1.000 0.600 CB 0.477 ? Z: 6 3.248 1.186 0.410 0.799 1.000 0.800 O 0.669 Z: 8 2.045 1.282 0.326 0.377 0.714 0.429 CB 0.726 Z: 9 2.961 1.737 0.864 0.179 0.625 0.375 CB 0.762 Z: 9 4.039 1.566 0.132 0.447 0.750 0.375 CB 1.135 Using tripeptides from previous cycle as seeds Z: 9 6.730 1.816 0.458 0.394 0.750 0.500 CB 1.341 8 residues pruned to eliminate duplicates Z: 6 5.555 1.580 0.633 0.482 1.000 0.600 N 0.981 5 residues pruned to eliminate duplicates Z: 6 2.884 1.696 -0.044 0.381 0.800 0.200 CB 1.128 Z: 6 6.213 1.861 0.919 0.306 0.800 0.400 N 1.207 6 residues pruned to eliminate duplicates Z: 10 13.330 2.192 0.479 0.550 0.778 0.444 CB 1.678 10 residues pruned to eliminate duplicates Z: 9 10.758 2.139 0.688 0.413 0.750 0.500 CB 1.539 9 residues pruned to eliminate duplicates Z: 7 8.143 2.156 0.275 0.599 1.000 0.667 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 2.252 1.447 0.006 0.406 1.000 0.800 CB 0.764 6 residues pruned to eliminate duplicates Z: 7 8.301 2.132 0.367 0.686 1.000 0.833 CB 0.981 7 residues pruned to eliminate duplicates Z: 15 5.085 1.670 0.461 0.139 0.714 0.143 CB 1.221 15 residues pruned to eliminate duplicates Z: 8 9.881 2.124 0.502 0.523 1.000 0.571 CB 1.145 9 residues pruned to eliminate duplicates Z: 7 3.914 1.359 0.051 0.525 1.000 0.833 N 1.092 6 residues pruned to eliminate duplicates Z: 7 4.404 1.543 0.504 0.364 0.833 0.500 N 1.076 Z: 7 2.878 1.360 1.007 0.443 0.500 0.500 N 0.913 Z: 8 2.279 1.224 0.997 0.201 0.571 0.143 N 0.880 6 residues pruned to eliminate duplicates Z: 6 5.243 1.322 1.238 0.460 1.000 0.400 N 0.825 Z: 7 3.997 1.877 0.416 0.285 0.667 0.333 CB 1.173 7 residues pruned to eliminate duplicates Z: 7 4.305 1.776 0.304 0.286 0.833 0.500 CB 1.159 21 residues pruned to eliminate duplicates Z: 7 7.524 1.770 0.956 0.554 0.833 0.667 CB 1.010 Z: 6 7.283 1.930 0.318 0.672 0.800 0.800 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 8.467 1.804 0.348 0.713 1.000 0.600 O 1.284 6 residues pruned to eliminate duplicates Z: 6 4.191 1.838 0.064 0.661 0.600 0.400 CB 1.377 5 residues pruned to eliminate duplicates Z: 6 3.668 1.485 0.279 0.387 1.000 0.600 CB 0.973 Z: 7 9.655 1.548 0.401 0.881 1.000 0.833 C 1.316 Z: 6 9.842 1.776 0.674 0.781 0.800 0.800 C 1.445 5 residues pruned to eliminate duplicates Z: 7 10.605 1.566 0.661 0.837 1.000 0.833 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 9.107 1.647 0.583 0.796 1.000 0.800 O 1.206 8 residues pruned to eliminate duplicates Z: 6 3.868 1.430 0.657 0.437 0.800 0.200 N 0.974 11 residues pruned to eliminate duplicates Z: 9 4.104 1.315 0.504 0.287 0.875 0.375 CA 1.066 6 residues pruned to eliminate duplicates Z: 7 3.192 1.328 0.687 0.369 0.833 0.667 CB 0.803 Z: 6 7.884 2.193 0.602 0.553 0.600 0.200 N 1.588 Z: 7 7.781 2.047 0.327 0.707 1.000 0.500 CB 0.969 7 residues pruned to eliminate duplicates Z: 10 3.748 1.701 0.260 0.489 1.000 0.333 CB 0.589 10 residues pruned to eliminate duplicates Z: 9 6.211 1.988 0.182 0.401 0.875 0.375 CB 1.184 Z: 6 2.623 1.507 0.018 0.256 0.800 0.400 O 1.263 6 residues pruned to eliminate duplicates Z: 8 6.678 1.526 0.482 0.463 1.000 0.429 N 1.158 8 residues pruned to eliminate duplicates Z: 7 2.565 1.355 0.471 0.249 0.833 0.167 N 0.842 5 residues pruned to eliminate duplicates Z: 9 10.056 1.746 0.721 0.692 0.875 0.375 N 1.134 7 residues pruned to eliminate duplicates Z: 8 8.917 1.829 0.546 0.644 0.857 0.429 N 1.216 9 residues pruned to eliminate duplicates Z: 9 11.576 1.667 0.688 0.786 1.000 0.625 N 1.131 9 residues pruned to eliminate duplicates Z: 9 10.647 1.735 0.425 0.750 0.875 0.625 N 1.392 8 residues pruned to eliminate duplicates Z: 9 11.780 1.730 0.516 0.620 1.000 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 6 4.230 1.678 0.534 0.641 0.800 0.600 CB 0.805 6 residues pruned to eliminate duplicates Z: 9 7.368 1.829 0.363 0.434 0.875 0.375 CB 1.278 Z: 6 6.032 1.787 0.314 0.417 1.000 0.400 O 1.253 6 residues pruned to eliminate duplicates Z: 8 5.194 1.795 0.247 0.403 0.857 0.429 O 1.133 8 residues pruned to eliminate duplicates Z: 8 4.521 1.727 0.941 0.302 0.714 0.286 O 0.891 8 residues pruned to eliminate duplicates Z: 10 8.324 1.685 0.925 0.360 0.889 0.222 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 3.958 1.655 0.118 0.482 1.000 0.600 N 0.974 6 residues pruned to eliminate duplicates Z: 7 5.526 1.964 0.472 0.241 0.833 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 4.020 1.793 0.463 0.423 0.667 0.167 CB 1.017 11 residues pruned to eliminate duplicates Z: 8 7.016 1.577 0.493 0.636 1.000 0.714 CB 0.991 Z: 7 7.663 1.513 0.400 0.713 1.000 0.833 N 1.218 7 residues pruned to eliminate duplicates Z: 6 4.637 1.316 0.313 0.646 1.000 0.800 CB 1.047 6 residues pruned to eliminate duplicates Z: 7 4.678 1.576 0.489 0.627 0.667 0.333 O 1.084 13 residues pruned to eliminate duplicates Z: 6 4.114 1.523 0.429 0.551 0.800 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 7 6.270 1.620 0.258 0.703 1.000 0.833 CB 1.045 6 residues pruned to eliminate duplicates Z: 6 6.203 2.035 -0.004 0.612 0.800 0.800 N 1.537 6 residues pruned to eliminate duplicates Z: 6 6.192 1.914 0.152 0.621 0.800 0.800 N 1.401 6 residues pruned to eliminate duplicates Z: 7 7.917 2.064 0.191 0.458 0.833 0.500 N 1.647 7 residues pruned to eliminate duplicates Z: 7 9.539 1.917 0.404 0.626 1.000 0.333 N 1.284 7 residues pruned to eliminate duplicates Z: 8 6.437 1.824 0.429 0.557 0.857 0.571 N 1.030 8 residues pruned to eliminate duplicates Z: 6 4.134 1.667 0.429 0.314 0.800 0.600 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 6.963 1.746 0.406 0.633 1.000 0.600 CB 1.119 Z: 6 7.387 1.823 0.325 0.755 1.000 0.800 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 4.365 1.619 0.508 0.698 0.833 0.833 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 4.022 1.329 0.640 0.284 1.000 0.600 O 1.053 Z: 8 10.758 1.927 0.782 0.614 0.714 0.571 CB 1.489 Z: 8 13.820 1.894 0.874 0.672 0.857 0.714 N 1.465 16 residues pruned to eliminate duplicates Z: 6 6.155 1.678 0.513 0.702 0.800 0.600 O 1.128 Z: 8 12.829 1.722 0.951 0.735 1.000 0.429 CA 1.168 7 residues pruned to eliminate duplicates Z: 10 14.181 1.807 0.564 0.676 1.000 0.667 CB 1.423 14 residues pruned to eliminate duplicates Z: 9 8.917 1.800 0.824 0.659 1.000 0.500 CB 0.828 9 residues pruned to eliminate duplicates Z: 11 12.644 1.739 0.474 0.678 1.000 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 11 13.182 1.660 0.616 0.680 1.000 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 10 10.752 1.656 0.760 0.638 0.889 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 4.530 1.654 1.098 0.428 0.714 0.286 N 0.744 8 residues pruned to eliminate duplicates Z: 6 3.421 1.821 0.364 0.274 1.000 0.800 CB 0.796 Z: 7 4.999 1.488 0.347 0.552 1.000 1.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 6.621 1.616 0.818 0.463 1.000 0.800 CB 1.047 5 residues pruned to eliminate duplicates Z: 6 7.226 1.828 0.346 0.757 0.800 0.200 CB 1.305 5 residues pruned to eliminate duplicates Z: 7 10.549 1.695 0.587 0.791 1.000 0.667 CB 1.241 6 residues pruned to eliminate duplicates Z: 7 10.395 1.662 0.859 0.762 1.000 0.500 O 1.088 7 residues pruned to eliminate duplicates Z: 7 10.446 1.759 0.391 0.798 1.000 0.333 CB 1.344 9 residues pruned to eliminate duplicates Z: 6 7.787 1.751 0.443 0.872 0.800 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 11 8.746 1.645 0.649 0.581 0.800 0.400 CB 1.179 11 residues pruned to eliminate duplicates Z: 10 9.589 1.618 0.454 0.610 1.000 0.556 N 1.225 10 residues pruned to eliminate duplicates Z: 12 5.699 1.588 0.476 0.531 0.818 0.455 CB 0.869 12 residues pruned to eliminate duplicates Z: 11 8.986 1.519 0.839 0.491 0.800 0.500 CA 1.284 7 residues pruned to eliminate duplicates Z: 8 12.910 1.666 0.719 0.792 0.857 0.857 N 1.539 10 residues pruned to eliminate duplicates Z: 8 15.389 1.719 0.631 0.829 1.000 0.857 N 1.560 9 residues pruned to eliminate duplicates Z: 7 13.340 1.764 0.627 0.813 1.000 0.833 N 1.445 7 residues pruned to eliminate duplicates Z: 6 4.722 1.549 0.871 0.610 0.800 0.000 N 0.820 Z: 9 9.485 1.660 0.678 0.608 0.875 0.500 N 1.241 Z: 9 3.979 1.769 0.529 0.475 0.750 0.375 CB 0.712 9 residues pruned to eliminate duplicates Z: 12 8.223 1.897 0.587 0.291 0.727 0.364 N 1.431 9 residues pruned to eliminate duplicates Z: 9 5.840 1.926 0.192 0.360 0.750 0.500 N 1.393 9 residues pruned to eliminate duplicates Z: 14 6.272 1.856 0.240 0.267 0.769 0.538 N 1.281 14 residues pruned to eliminate duplicates Z: 10 10.778 2.004 0.647 0.578 0.778 0.222 CB 1.297 10 residues pruned to eliminate duplicates Z: 17 19.318 1.905 0.574 0.802 0.938 0.625 CB 1.319 20 residues pruned to eliminate duplicates Z: 9 7.281 1.935 0.582 0.407 0.625 0.375 CB 1.483 10 residues pruned to eliminate duplicates Z: 13 14.675 1.981 0.688 0.722 0.833 0.583 N 1.243 13 residues pruned to eliminate duplicates Z: 9 6.493 2.143 0.408 0.626 0.500 0.375 CB 1.351 9 residues pruned to eliminate duplicates Z: 11 9.249 1.965 0.709 0.598 0.500 0.100 N 1.586 11 residues pruned to eliminate duplicates Z: 15 6.262 1.876 0.624 0.305 0.643 0.357 CB 1.062 15 residues pruned to eliminate duplicates Z: 8 8.095 2.139 0.299 0.326 0.857 0.571 CB 1.554 7 residues pruned to eliminate duplicates Z: 8 6.866 1.705 0.211 0.726 0.857 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 9 7.646 2.042 0.243 0.581 0.750 0.750 N 1.313 9 residues pruned to eliminate duplicates Z: 18 11.389 1.812 0.580 0.556 0.765 0.353 CB 1.195 15 residues pruned to eliminate duplicates Z: 18 23.257 1.993 0.731 0.724 0.941 0.353 N 1.419 19 residues pruned to eliminate duplicates Z: 18 13.744 1.903 0.810 0.714 0.647 0.412 N 1.232 18 residues pruned to eliminate duplicates Z: 18 17.630 1.900 0.762 0.708 0.765 0.471 N 1.383 18 residues pruned to eliminate duplicates Z: 11 7.370 1.901 0.208 0.508 0.900 0.500 CB 1.118 11 residues pruned to eliminate duplicates Z: 11 3.141 1.784 0.359 0.206 0.600 0.200 CB 0.966 11 residues pruned to eliminate duplicates Z: 7 7.785 1.878 0.195 0.758 0.833 0.333 N 1.351 6 residues pruned to eliminate duplicates Z: 6 7.513 1.687 0.511 0.744 0.800 0.600 N 1.325 8 residues pruned to eliminate duplicates Z: 11 8.498 1.488 0.762 0.602 0.800 0.400 CB 1.162 5 residues pruned to eliminate duplicates Z: 10 13.966 1.600 0.864 0.777 1.000 0.778 CB 1.222 11 residues pruned to eliminate duplicates Z: 6 8.972 1.450 1.084 0.867 1.000 0.600 N 0.972 5 residues pruned to eliminate duplicates Z: 9 7.048 1.672 0.651 0.845 0.875 0.500 CB 0.767 9 residues pruned to eliminate duplicates Z: 7 6.614 1.582 0.390 0.718 0.833 0.667 CA 1.210 Z: 11 7.792 1.601 0.591 0.678 0.800 0.500 CB 1.027 7 residues pruned to eliminate duplicates Z: 13 22.117 1.893 0.712 0.884 1.000 0.833 CB 1.424 18 residues pruned to eliminate duplicates Z: 11 16.079 1.955 0.321 0.879 1.000 0.900 CB 1.428 11 residues pruned to eliminate duplicates Z: 7 3.570 1.464 0.555 0.264 0.833 0.333 O 1.005 7 residues pruned to eliminate duplicates Z: 12 10.286 1.886 0.223 0.574 0.909 0.455 N 1.377 12 residues pruned to eliminate duplicates Z: 6 24.180 2.382 1.102 0.820 1.000 0.800 CB 1.636 6 residues pruned to eliminate duplicates Z: 7 11.567 2.113 0.763 0.786 0.833 0.333 N 1.183 7 residues pruned to eliminate duplicates Z: 10 10.965 1.985 1.147 0.637 0.667 0.444 CB 1.131 10 residues pruned to eliminate duplicates Z: 8 12.114 2.067 0.804 0.731 0.714 0.571 N 1.397 8 residues pruned to eliminate duplicates Z: 10 9.685 1.951 0.111 0.647 1.000 0.556 N 1.298 10 residues pruned to eliminate duplicates Z: 7 7.180 1.799 0.239 0.623 0.833 0.333 CA 1.405 7 residues pruned to eliminate duplicates Z: 7 11.432 1.992 0.499 0.836 1.000 0.667 N 1.170 7 residues pruned to eliminate duplicates Z: 8 9.437 1.935 0.435 0.766 0.857 0.429 CB 1.184 10 residues pruned to eliminate duplicates Z: 9 10.446 1.879 0.266 0.750 1.000 0.375 N 1.241 8 residues pruned to eliminate duplicates Z: 7 5.508 2.118 -0.005 0.613 0.833 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 11.369 2.212 0.683 0.669 0.857 0.714 N 1.151 7 residues pruned to eliminate duplicates Z: 8 13.490 2.263 0.491 0.776 0.714 0.714 CB 1.658 8 residues pruned to eliminate duplicates Z: 10 10.951 2.039 0.706 0.574 0.778 0.556 N 1.257 10 residues pruned to eliminate duplicates Z: 6 6.811 2.061 1.104 0.457 0.800 0.400 N 0.918 6 residues pruned to eliminate duplicates Z: 16 10.695 1.807 0.529 0.521 0.800 0.467 CB 1.224 10 residues pruned to eliminate duplicates Z: 9 11.585 2.064 0.485 0.762 1.000 0.750 CB 1.059 13 residues pruned to eliminate duplicates Z: 10 8.837 1.795 0.422 0.882 1.000 0.889 CB 0.835 8 residues pruned to eliminate duplicates Z: 11 14.232 1.858 0.600 0.872 1.000 0.900 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 11.719 1.871 0.782 0.849 1.000 0.875 CB 0.922 9 residues pruned to eliminate duplicates Z: 12 6.494 1.752 1.072 0.617 0.636 0.364 N 0.759 10 residues pruned to eliminate duplicates Z: 6 8.812 1.919 0.649 0.541 1.000 1.000 CB 1.197 Z: 6 3.728 1.672 0.626 0.348 0.800 0.400 CA 0.904 6 residues pruned to eliminate duplicates Z: 7 2.954 1.442 1.052 0.368 0.667 0.167 CB 0.704 7 residues pruned to eliminate duplicates Z: 16 4.893 1.870 0.106 0.193 0.867 0.533 CB 1.017 16 residues pruned to eliminate duplicates Z: 13 5.005 2.007 0.153 0.170 0.667 0.417 CB 1.398 13 residues pruned to eliminate duplicates Z: 6 4.494 1.635 0.121 0.303 1.000 0.600 O 1.365 6 residues pruned to eliminate duplicates Z: 8 5.032 1.715 0.205 0.365 0.857 0.429 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 3.604 1.688 0.441 0.339 0.667 0.333 CB 1.082 7 residues pruned to eliminate duplicates Z: 10 5.041 1.755 0.096 0.473 0.778 0.444 CB 1.153 18 residues pruned to eliminate duplicates 353 residues left after pruning, divided into chains as follows: A: 17 B: 11 C: 11 D: 6 E: 9 F: 7 G: 6 H: 7 I: 8 J: 9 K: 6 L: 8 M: 8 N: 10 O: 8 P: 9 Q: 9 R: 7 S: 11 T: 6 U: 6 V: 9 W: 7 X: 6 Y: 8 Z: 9 Z: 9 Z: 10 Z: 6 Z: 6 Z: 8 Z: 7 Z: 8 Z: 18 Z: 11 Z: 14 Z: 9 Z: 15 Z: 14 CC for partial structure against native data = 9.99 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.509, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.587, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6496 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1102 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.359 2.298 0.396 0.538 0.857 0.571 CB 1.504 B: 7 9.185 2.089 0.025 0.872 1.000 0.667 CB 1.276 C: 9 3.897 1.820 0.077 0.550 0.750 0.625 CB 0.893 D: 6 10.177 2.297 0.087 0.717 1.000 0.800 CB 1.497 E: 11 11.670 2.045 0.646 0.848 0.900 0.700 CB 0.903 F: 6 7.924 2.210 0.434 0.746 0.800 0.600 CB 1.122 G: 9 9.896 2.146 0.520 0.415 1.000 0.500 CB 1.172 8 residues pruned to eliminate duplicates H: 8 4.792 1.865 -0.144 0.583 0.857 0.571 CB 1.222 5 residues pruned to eliminate duplicates I: 9 6.947 1.607 0.113 0.818 1.000 0.500 CB 1.042 J: 7 10.413 1.978 0.197 0.682 1.000 0.667 CB 1.519 K: 6 3.644 2.172 -0.068 0.297 1.000 0.800 CB 1.011 L: 11 12.996 1.999 0.502 0.862 0.800 0.600 CB 1.257 M: 8 19.631 2.293 0.705 0.650 0.857 0.571 N 1.926 10 residues pruned to eliminate duplicates N: 7 9.429 1.848 0.493 0.595 0.833 0.667 N 1.529 O: 6 7.865 2.157 -0.153 0.734 1.000 0.400 CB 1.561 6 residues pruned to eliminate duplicates P: 12 13.051 1.877 0.303 0.838 0.909 0.727 CB 1.323 12 residues pruned to eliminate duplicates Q: 9 4.890 2.024 -0.241 0.632 0.875 0.875 CB 1.137 R: 8 13.061 2.376 0.502 0.547 1.000 0.571 CB 1.320 8 residues pruned to eliminate duplicates S: 7 8.321 1.759 0.280 0.640 1.000 0.667 CA 1.323 T: 8 6.089 1.979 -0.071 0.482 0.857 0.714 CB 1.488 U: 8 11.232 1.971 0.536 0.675 0.857 0.714 CB 1.392 V: 8 8.362 1.709 0.242 0.652 0.857 0.571 O 1.507 W: 6 11.073 2.180 0.263 0.589 1.000 0.600 N 1.652 X: 7 6.292 1.739 0.414 0.588 0.833 0.333 CB 1.152 Y: 7 5.841 1.685 0.648 0.433 0.833 0.667 N 1.104 7 residues pruned to eliminate duplicates Z: 10 9.188 1.863 0.589 0.592 0.889 0.444 CB 1.065 Z: 6 2.125 1.683 0.410 0.296 0.600 0.600 CB 0.839 Z: 9 5.676 1.807 0.282 0.462 0.750 0.500 CB 1.201 Z: 9 8.844 1.944 0.237 0.731 0.875 0.625 N 1.208 8 residues pruned to eliminate duplicates Z: 11 17.483 2.182 0.286 0.832 1.000 0.800 CB 1.479 9 residues pruned to eliminate duplicates Z: 12 12.746 2.046 0.429 0.719 0.818 0.455 CB 1.318 Z: 9 5.789 1.912 -0.024 0.495 0.750 0.500 CB 1.469 8 residues pruned to eliminate duplicates Z: 7 18.176 2.230 0.597 0.857 1.000 1.000 CB 1.535 11 residues pruned to eliminate duplicates Z: 7 2.534 1.684 -0.048 0.344 0.833 0.667 CB 0.917 Z: 7 5.396 1.967 0.114 0.299 1.000 0.500 CB 1.258 Z: 6 7.471 2.177 0.643 0.437 0.800 0.600 CB 1.246 Z: 8 4.679 1.754 0.078 0.430 0.857 0.286 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 10.424 1.920 0.120 0.841 1.000 0.833 CB 1.476 Z: 8 7.441 2.018 0.326 0.475 0.714 0.714 CB 1.508 8 residues pruned to eliminate duplicates Z: 6 7.161 2.086 0.609 0.720 0.800 0.200 CB 0.978 6 residues pruned to eliminate duplicates Z: 10 5.963 1.916 0.154 0.416 0.667 0.333 N 1.471 10 residues pruned to eliminate duplicates Z: 7 4.302 2.117 -0.047 0.441 0.667 0.500 N 1.387 Z: 8 5.258 1.638 0.365 0.582 0.714 0.571 N 1.150 6 residues pruned to eliminate duplicates Z: 6 8.193 1.715 0.285 0.756 1.000 0.600 CB 1.324 Z: 7 5.745 2.080 0.137 0.522 0.833 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 8 10.680 1.774 0.151 0.842 1.000 0.857 CB 1.473 Z: 7 21.015 2.158 0.825 0.848 1.000 0.833 CB 1.616 7 residues pruned to eliminate duplicates Z: 7 3.303 1.368 0.230 0.807 1.000 1.000 CB 0.613 Z: 7 4.281 1.574 0.334 0.536 0.667 0.500 O 1.205 Z: 6 3.374 1.412 0.623 0.406 0.800 0.400 CB 0.908 Z: 9 5.339 1.533 0.243 0.449 0.875 0.500 N 1.192 Z: 7 4.167 1.626 0.295 0.345 0.667 0.500 N 1.434 Z: 9 5.506 1.676 0.559 0.418 0.750 0.375 CB 1.082 Z: 6 9.238 2.136 0.590 0.703 1.000 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 9 6.131 1.568 0.235 0.488 0.875 0.500 CB 1.295 15 residues pruned to eliminate duplicates Z: 7 4.145 1.743 0.322 0.584 0.833 0.833 CB 0.813 Z: 9 7.563 1.837 0.332 0.702 0.750 0.625 CB 1.212 9 residues pruned to eliminate duplicates Z: 10 5.607 1.775 0.755 0.480 0.778 0.667 CB 0.787 10 residues pruned to eliminate duplicates Z: 10 13.532 1.865 0.185 0.893 1.000 1.000 CB 1.465 10 residues pruned to eliminate duplicates 7 1.954 1.872 0.362 0.820 0.833 0.833 CB 0.285 ? Z: 7 11.759 1.821 0.541 0.819 1.000 0.833 O 1.297 Z: 11 7.743 1.673 0.355 0.485 1.000 0.700 CB 1.097 6 residues pruned to eliminate duplicates Z: 10 7.441 1.880 0.363 0.525 0.778 0.444 N 1.215 9 residues pruned to eliminate duplicates Z: 10 2.681 1.628 0.247 0.285 0.778 0.556 CB 0.720 10 residues pruned to eliminate duplicates Z: 8 10.897 1.997 0.138 0.740 1.000 0.429 N 1.462 10 residues pruned to eliminate duplicates Z: 6 3.280 1.676 0.666 0.272 0.600 0.400 N 1.133 6 1.339 1.496 0.226 0.492 0.800 0.600 CB 0.411 ? Z: 8 2.810 1.865 0.225 0.436 0.857 0.714 CB 0.579 Z: 6 3.823 2.013 -0.183 0.422 0.800 0.800 CB 1.409 6 residues pruned to eliminate duplicates Z: 7 4.079 1.652 0.269 0.410 0.667 0.333 N 1.310 Z: 8 8.085 1.547 0.756 0.658 0.714 0.571 N 1.360 Z: 8 5.657 1.811 0.264 0.286 0.857 0.714 CB 1.386 Z: 17 8.069 1.963 0.333 0.317 0.688 0.312 CB 1.374 10 residues pruned to eliminate duplicates Z: 8 9.729 1.891 0.493 0.687 1.000 0.571 CB 1.097 9 residues pruned to eliminate duplicates Z: 6 4.518 1.447 0.417 0.488 1.000 0.800 CB 0.997 Z: 8 6.482 1.808 0.433 0.269 0.857 0.571 O 1.434 Z: 6 4.931 1.824 0.244 0.665 0.800 0.600 CB 1.043 7 1.655 1.333 -0.087 0.798 0.833 0.833 CB 0.514 ? Z: 6 4.626 1.569 1.099 0.533 0.600 0.400 CB 1.014 Z: 6 5.994 1.758 0.110 0.469 1.000 0.800 CA 1.417 5 residues pruned to eliminate duplicates Z: 6 5.340 1.728 0.333 0.480 0.800 0.600 O 1.322 Z: 6 3.729 1.522 0.489 0.154 1.000 0.400 O 1.125 Z: 12 5.730 1.705 0.584 0.823 0.818 0.455 CB 0.591 Z: 7 2.313 1.679 0.352 0.306 0.667 0.667 N 0.775 Z: 14 14.243 1.868 0.423 0.752 0.923 0.846 CB 1.286 14 residues pruned to eliminate duplicates 6 1.611 1.454 0.493 0.400 0.800 0.600 CB 0.461 ? Z: 7 6.758 1.771 0.346 0.561 0.833 0.500 CB 1.309 Z: 8 8.771 2.004 0.365 0.463 0.857 0.571 CB 1.467 8 residues pruned to eliminate duplicates Z: 7 2.246 1.530 0.292 0.278 0.833 0.333 CB 0.715 Z: 6 2.912 1.632 0.571 0.571 0.800 0.800 CB 0.593 Z: 6 2.534 1.412 0.632 0.373 0.600 0.600 CB 0.939 Z: 9 4.079 1.670 0.357 0.307 0.625 0.375 CB 1.261 Z: 8 5.595 1.964 0.262 0.462 0.714 0.571 N 1.241 13 residues pruned to eliminate duplicates Z: 8 4.767 1.471 0.428 0.623 0.857 0.571 N 0.891 Z: 7 5.960 1.959 0.320 0.482 0.833 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 9 8.677 1.993 0.126 0.766 1.000 0.625 O 1.080 9 residues pruned to eliminate duplicates Z: 7 3.816 1.525 0.097 0.399 0.833 0.500 CB 1.244 Z: 11 3.625 1.646 0.914 0.424 0.600 0.300 N 0.656 11 residues pruned to eliminate duplicates Z: 8 5.442 1.752 0.027 0.535 1.000 0.714 N 1.104 Z: 6 4.515 1.500 0.478 0.533 1.000 0.600 CB 0.881 Z: 6 4.634 1.465 0.305 0.698 1.000 0.600 CB 0.904 Z: 9 4.874 1.670 0.058 0.385 0.875 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 8 7.855 2.004 0.125 0.638 0.857 0.857 CB 1.351 8 residues pruned to eliminate duplicates Z: 6 2.166 1.348 0.265 0.288 0.800 0.800 C 0.901 Z: 6 7.600 1.966 0.734 0.562 0.800 0.600 CB 1.174 Z: 6 3.379 1.519 0.533 0.532 0.800 0.600 CB 0.786 Z: 6 6.989 1.564 0.622 0.829 1.000 0.600 CB 0.927 7 residues pruned to eliminate duplicates Z: 10 5.691 1.596 0.448 0.301 0.889 0.444 N 1.152 Z: 6 7.699 1.575 0.486 0.670 1.000 0.800 CB 1.257 Z: 6 2.217 1.858 0.026 0.100 0.600 0.400 N 1.445 Z: 11 4.746 1.644 0.751 0.243 0.700 0.600 CB 1.002 Z: 12 2.718 1.518 0.080 0.388 0.727 0.545 CB 0.775 11 residues pruned to eliminate duplicates Z: 7 4.691 2.183 0.025 0.601 0.833 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 5.723 1.541 0.701 0.413 0.714 0.571 CB 1.266 Z: 6 2.134 1.193 0.085 0.519 0.800 0.600 CB 0.905 Z: 7 3.939 1.254 0.258 0.509 1.000 0.333 N 1.010 Z: 7 9.030 1.665 0.591 0.729 0.833 0.500 CA 1.359 8 residues pruned to eliminate duplicates Z: 9 5.764 1.505 0.561 0.396 0.750 0.250 CB 1.292 Z: 10 5.389 1.846 0.207 0.442 0.667 0.222 CB 1.284 Z: 9 7.493 1.948 0.921 0.443 0.750 0.500 CB 1.001 Z: 8 2.046 1.428 0.653 0.305 0.714 0.286 CB 0.570 Z: 6 3.389 1.450 0.306 0.623 0.800 0.600 CB 0.890 Z: 8 3.285 1.675 0.503 0.390 0.571 0.571 CB 0.970 Z: 6 2.341 1.522 0.439 0.100 0.600 0.200 N 1.328 Z: 7 19.303 2.123 0.835 0.858 1.000 0.833 N 1.490 7 residues pruned to eliminate duplicates 6 1.205 1.344 -0.364 0.397 0.800 0.400 CB 0.878 ? Z: 8 2.375 1.534 0.313 0.500 0.571 0.571 CB 0.780 Z: 6 2.611 1.311 0.591 0.296 0.800 0.800 CB 0.879 Z: 6 4.842 1.442 0.483 0.849 1.000 0.600 CB 0.750 Z: 9 3.063 1.429 0.145 0.282 1.000 0.500 CB 0.846 Z: 8 7.289 1.950 0.392 0.467 0.714 0.286 O 1.469 18 residues pruned to eliminate duplicates Z: 9 5.027 1.807 0.278 0.372 0.875 0.250 CB 1.010 Z: 6 2.569 1.433 0.351 0.375 0.800 0.400 CB 0.848 Z: 7 3.958 1.691 0.447 0.792 0.833 0.833 CB 0.613 Z: 7 2.070 1.661 0.382 0.367 0.833 0.667 CB 0.510 Z: 9 4.271 1.396 0.358 0.502 0.750 0.375 N 1.060 Z: 6 2.015 1.520 0.425 0.290 0.600 0.400 C 0.877 8 1.978 1.359 0.535 0.158 0.714 0.286 CB 0.762 ? Z: 19 18.546 1.921 0.372 0.838 1.000 0.667 CB 1.240 24 residues pruned to eliminate duplicates Z: 8 8.881 1.920 0.158 0.662 1.000 0.857 CB 1.300 Z: 6 2.580 1.423 0.069 0.344 0.800 0.800 CA 1.123 Z: 6 2.406 1.608 0.656 0.298 0.600 0.600 CB 0.845 Z: 9 4.838 1.424 0.354 0.542 0.875 0.625 N 0.972 Z: 8 2.777 1.653 0.274 0.447 0.429 0.286 N 1.228 Z: 12 15.559 2.031 0.528 0.800 0.909 0.909 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 4.012 1.686 0.766 0.312 0.800 0.600 N 0.928 Z: 8 3.772 1.359 0.666 0.452 0.571 0.429 CB 1.157 Z: 10 5.227 1.804 0.069 0.399 0.778 0.333 CB 1.292 Z: 6 3.458 1.585 0.614 0.484 0.800 0.400 CB 0.767 Z: 8 5.040 1.505 0.441 0.560 0.714 0.429 CB 1.161 Z: 6 2.520 1.148 0.357 0.632 0.800 0.800 CB 0.799 Z: 8 3.505 1.536 0.596 0.497 0.857 0.143 CB 0.633 8 residues pruned to eliminate duplicates Z: 6 2.124 1.193 0.512 0.495 0.600 0.600 C 0.882 Z: 6 7.279 1.910 0.063 0.718 1.000 1.000 CB 1.317 Z: 8 3.080 1.681 0.612 0.311 0.714 0.429 CB 0.742 Z: 6 2.017 1.192 0.170 0.420 0.800 0.400 O 0.879 Z: 9 3.447 1.672 0.078 0.463 0.750 0.500 CB 0.936 Z: 7 4.420 1.513 0.611 0.306 0.833 0.333 N 1.102 Z: 7 3.337 1.529 0.251 0.400 0.833 0.500 CB 0.949 Z: 6 3.245 1.696 -0.121 0.431 0.800 0.800 CB 1.308 6 residues pruned to eliminate duplicates Z: 6 3.444 1.620 0.105 0.507 1.000 0.200 N 0.854 Z: 7 2.730 1.504 0.212 0.468 0.667 0.667 CB 0.947 Z: 9 4.713 1.796 0.446 0.312 0.625 0.375 N 1.265 6 1.279 1.408 0.079 0.100 0.600 0.200 N 1.046 ? 7 1.776 1.266 0.274 0.170 0.667 0.167 CB 1.006 ? Z: 8 3.572 1.574 0.309 0.413 0.714 0.429 CB 1.005 Z: 10 4.641 1.484 0.792 0.390 0.778 0.333 CB 0.840 6 residues pruned to eliminate duplicates Z: 8 10.184 2.124 0.542 0.489 0.857 0.571 CB 1.386 9 residues pruned to eliminate duplicates Z: 7 4.535 2.080 0.250 0.372 0.833 0.500 N 0.980 7 residues pruned to eliminate duplicates 6 1.714 1.284 0.274 0.352 0.800 0.200 CB 0.688 ? Z: 7 3.234 1.480 0.412 0.293 0.667 0.500 O 1.195 Z: 6 4.235 2.112 -0.049 0.732 0.800 0.600 CB 0.957 6 residues pruned to eliminate duplicates Z: 7 2.282 1.411 0.119 0.355 0.667 0.333 O 1.035 Z: 10 6.721 1.585 0.429 0.405 0.889 0.667 CB 1.229 8 residues pruned to eliminate duplicates 6 1.455 1.187 0.605 0.450 0.800 0.400 CB 0.449 ? Z: 7 2.582 1.607 0.564 0.428 0.500 0.333 N 0.904 Z: 8 4.619 1.774 0.750 0.342 0.571 0.286 CB 1.170 Z: 6 2.487 1.287 0.926 0.298 0.600 0.400 N 0.937 7 1.887 1.182 0.456 0.240 0.667 0.333 CB 0.908 ? Z: 7 2.043 1.332 0.221 0.246 0.667 0.500 N 1.032 Z: 7 4.049 1.744 0.376 0.093 1.000 0.333 CB 1.161 7 residues pruned to eliminate duplicates 6 1.597 1.466 0.613 0.296 0.600 0.600 CB 0.633 ? Z: 7 2.569 1.340 0.634 0.369 0.833 0.667 CB 0.662 Z: 6 4.035 1.591 -0.091 0.626 1.000 0.800 CB 1.108 6 residues pruned to eliminate duplicates Z: 7 5.091 1.920 0.492 0.215 0.833 0.500 N 1.218 Z: 9 2.053 1.109 0.124 0.375 0.750 0.250 CB 0.888 7 1.426 1.426 -0.252 0.179 0.833 0.500 CB 0.964 ? Z: 6 5.750 1.334 0.829 0.439 1.000 0.800 N 1.122 6 1.785 1.163 0.221 0.260 0.800 0.400 CB 0.924 ? Z: 13 9.150 1.950 0.727 0.365 0.833 0.417 N 1.088 17 residues pruned to eliminate duplicates Z: 6 2.595 1.256 0.186 0.414 1.000 0.600 CB 0.853 Z: 7 5.095 1.715 0.267 0.618 0.833 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 10 5.387 1.695 0.292 0.614 0.667 0.333 CB 1.103 Z: 9 4.604 1.297 1.277 0.311 0.750 0.250 N 0.906 Z: 6 3.403 1.235 0.233 0.494 1.000 0.400 O 1.005 Z: 6 2.202 1.249 0.926 0.297 0.800 0.600 N 0.642 Z: 10 3.493 1.516 0.136 0.232 0.889 0.444 CB 1.038 Z: 6 4.706 1.149 0.579 0.802 1.000 0.800 CB 0.891 Z: 6 2.698 1.332 0.068 0.357 1.000 0.600 CA 0.989 Z: 7 3.292 1.376 0.429 0.248 0.833 0.333 O 1.096 7 1.859 1.429 0.259 0.199 0.667 0.333 CB 0.906 ? Z: 7 2.325 1.167 0.013 0.567 1.000 0.500 CB 0.753 Z: 6 5.724 1.776 0.165 0.605 1.000 0.800 CB 1.120 Using tripeptides from previous cycle as seeds Z: 9 4.166 1.872 0.247 0.364 0.750 0.375 CB 0.974 Z: 6 3.539 1.433 0.709 0.367 0.800 0.600 O 0.931 5 residues pruned to eliminate duplicates Z: 6 4.940 1.975 0.241 0.197 0.800 0.400 N 1.616 Z: 6 5.843 1.835 0.232 0.397 1.000 0.400 N 1.287 5 residues pruned to eliminate duplicates Z: 6 2.618 1.474 0.323 0.453 1.000 0.800 CB 0.630 5 residues pruned to eliminate duplicates Z: 7 6.702 1.619 0.515 0.448 0.833 0.167 CB 1.413 8 residues pruned to eliminate duplicates Z: 6 3.920 1.832 0.146 0.237 0.800 0.600 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 6.428 1.415 0.841 0.464 1.000 0.600 CB 1.144 Z: 7 9.706 1.603 0.764 0.763 1.000 0.500 CB 1.110 6 residues pruned to eliminate duplicates Z: 7 10.420 1.731 0.808 0.658 1.000 0.167 CB 1.174 8 residues pruned to eliminate duplicates Z: 12 10.186 1.454 0.767 0.687 0.818 0.364 C 1.230 7 residues pruned to eliminate duplicates Z: 7 9.757 1.627 0.460 0.799 1.000 0.833 CA 1.291 7 residues pruned to eliminate duplicates Z: 7 6.332 1.690 0.282 0.693 1.000 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 6 3.947 1.775 -0.245 0.473 1.000 0.400 O 1.352 6 residues pruned to eliminate duplicates Z: 7 8.245 1.738 0.336 0.682 1.000 0.500 O 1.226 Z: 7 8.780 1.690 0.790 0.531 1.000 0.667 N 1.149 6 residues pruned to eliminate duplicates Z: 6 3.930 1.503 0.455 0.370 0.800 0.200 CA 1.155 6 residues pruned to eliminate duplicates Z: 12 5.160 1.633 0.268 0.352 0.727 0.182 N 1.213 12 residues pruned to eliminate duplicates Z: 9 3.790 1.772 0.083 0.450 0.875 0.500 CB 0.840 9 residues pruned to eliminate duplicates Z: 6 2.422 1.474 0.305 0.286 1.000 0.200 CB 0.717 Z: 6 4.504 1.485 0.320 0.403 1.000 0.600 N 1.137 7 residues pruned to eliminate duplicates Z: 6 3.980 1.149 0.464 0.611 1.000 0.600 CA 0.953 Z: 7 6.085 1.579 0.824 0.368 0.833 0.333 CB 1.193 Z: 6 6.593 1.579 0.775 0.635 0.800 0.600 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 3.308 1.388 0.492 0.403 1.000 0.600 CB 0.791 Z: 6 5.460 1.987 0.431 0.171 1.000 0.200 CB 1.279 6 residues pruned to eliminate duplicates Z: 10 8.990 2.075 0.463 0.501 0.778 0.333 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 3.173 1.394 0.362 0.381 1.000 0.500 CB 0.775 Z: 6 4.054 1.494 0.362 0.452 1.000 1.000 CA 0.936 4 residues pruned to eliminate duplicates Z: 7 8.364 1.510 0.856 0.625 1.000 0.500 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 12.422 1.996 0.669 0.601 1.000 0.400 CB 1.514 7 residues pruned to eliminate duplicates Z: 8 5.335 1.583 0.626 0.444 0.857 0.286 O 0.968 6 residues pruned to eliminate duplicates Z: 6 5.141 1.650 0.313 0.498 0.800 0.600 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 5.014 1.463 0.331 0.749 0.800 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 6 4.637 1.946 0.277 0.624 0.800 0.600 CB 0.928 Z: 10 10.316 1.591 0.775 0.772 1.000 0.667 N 0.958 6 residues pruned to eliminate duplicates Z: 9 8.584 1.650 0.563 0.702 0.875 0.500 N 1.119 9 residues pruned to eliminate duplicates Z: 9 5.451 1.617 0.628 0.380 0.875 0.375 CB 0.951 9 residues pruned to eliminate duplicates Z: 10 4.394 1.541 0.479 0.363 0.667 0.222 CB 1.117 Z: 6 4.888 1.487 0.172 0.601 1.000 0.200 N 1.140 6 residues pruned to eliminate duplicates Z: 7 4.960 1.396 0.430 0.423 1.000 0.333 N 1.100 7 residues pruned to eliminate duplicates Z: 7 3.663 1.776 0.322 0.226 0.667 0.167 N 1.316 6 1.818 1.441 0.486 0.147 0.600 0.400 N 0.978 ? Z: 7 3.030 1.401 0.110 0.375 0.833 0.500 O 1.090 6 residues pruned to eliminate duplicates Z: 6 8.601 2.284 0.507 0.611 1.000 0.400 CB 1.006 6 residues pruned to eliminate duplicates Z: 7 7.674 2.112 0.612 0.630 0.667 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 8 6.854 1.768 0.425 0.612 0.714 0.429 N 1.294 8 residues pruned to eliminate duplicates Z: 9 14.882 1.943 0.589 0.696 1.000 0.500 CB 1.424 8 residues pruned to eliminate duplicates Z: 6 6.831 1.611 1.100 0.311 0.800 0.200 CA 1.392 Z: 9 9.301 1.695 0.327 0.743 0.875 0.750 N 1.345 Z: 9 8.786 1.621 0.204 0.720 1.000 0.625 CA 1.304 9 residues pruned to eliminate duplicates Z: 9 3.899 1.683 0.091 0.660 0.625 0.375 N 1.035 9 residues pruned to eliminate duplicates Z: 8 6.832 1.719 0.052 0.640 1.000 0.571 CA 1.252 9 residues pruned to eliminate duplicates Z: 9 12.383 1.818 0.643 0.714 1.000 0.750 N 1.207 8 residues pruned to eliminate duplicates Z: 9 9.646 1.771 0.357 0.766 1.000 0.625 N 1.120 9 residues pruned to eliminate duplicates Z: 10 7.623 1.829 0.499 0.373 0.889 0.333 CB 1.194 Z: 6 2.766 1.230 0.887 0.177 0.800 0.400 N 0.984 6 residues pruned to eliminate duplicates Z: 7 2.240 1.823 0.349 0.225 0.833 0.500 CB 0.616 7 residues pruned to eliminate duplicates Z: 10 7.550 1.679 0.476 0.524 0.889 0.444 N 1.116 14 residues pruned to eliminate duplicates Z: 12 6.492 1.413 0.304 0.692 0.909 0.455 N 0.980 11 residues pruned to eliminate duplicates Z: 11 10.973 1.576 0.596 0.674 1.000 0.600 N 1.175 11 residues pruned to eliminate duplicates Z: 10 6.950 1.655 0.467 0.646 0.889 0.556 N 0.936 10 residues pruned to eliminate duplicates Z: 7 6.103 1.777 0.050 0.713 1.000 0.500 N 1.101 7 residues pruned to eliminate duplicates Z: 7 6.946 1.819 0.238 0.688 1.000 0.500 N 1.060 7 residues pruned to eliminate duplicates Z: 8 7.443 1.786 0.310 0.585 0.857 0.714 N 1.292 8 residues pruned to eliminate duplicates Z: 8 7.013 1.767 0.334 0.591 1.000 0.714 N 1.031 8 residues pruned to eliminate duplicates Z: 6 9.710 2.286 0.144 0.414 1.000 0.600 O 1.816 6 residues pruned to eliminate duplicates Z: 7 6.570 1.878 0.313 0.624 1.000 0.500 N 0.967 7 residues pruned to eliminate duplicates Z: 6 7.055 2.210 0.185 0.606 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 8 5.541 1.849 0.538 0.552 0.714 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 9.124 1.899 0.445 0.602 0.857 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 7 11.616 2.104 0.483 0.716 0.833 0.500 CB 1.501 7 residues pruned to eliminate duplicates Z: 6 4.231 1.439 0.469 0.760 0.800 0.400 N 0.888 Z: 6 6.380 1.450 0.522 0.850 1.000 1.000 CB 0.958 6 residues pruned to eliminate duplicates Z: 6 8.537 1.858 0.645 0.471 1.000 0.800 CB 1.286 11 residues pruned to eliminate duplicates Z: 7 6.359 1.698 0.520 0.551 1.000 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 4.155 1.879 0.068 0.286 0.800 0.800 CB 1.472 6 residues pruned to eliminate duplicates Z: 6 4.718 1.828 0.268 0.281 0.800 0.600 CB 1.456 6 residues pruned to eliminate duplicates Z: 7 11.999 1.949 0.735 0.648 1.000 0.333 N 1.262 7 residues pruned to eliminate duplicates Z: 7 6.427 1.826 0.490 0.584 0.833 0.500 N 1.068 7 residues pruned to eliminate duplicates Z: 7 9.442 1.966 0.563 0.646 0.833 0.333 N 1.314 7 residues pruned to eliminate duplicates Z: 8 9.289 1.830 0.511 0.570 0.857 0.286 N 1.385 8 residues pruned to eliminate duplicates Z: 8 11.877 1.816 0.436 0.746 1.000 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 10 13.373 1.665 0.393 0.825 1.000 0.778 C 1.451 8 residues pruned to eliminate duplicates Z: 8 15.696 1.867 0.492 0.821 1.000 0.857 CB 1.612 8 residues pruned to eliminate duplicates Z: 9 10.217 1.903 0.644 0.489 0.875 0.625 N 1.335 9 residues pruned to eliminate duplicates Z: 8 6.404 1.727 0.372 0.559 0.857 0.286 N 1.126 8 residues pruned to eliminate duplicates Z: 9 9.268 1.859 0.683 0.493 0.750 0.500 N 1.405 9 residues pruned to eliminate duplicates Z: 10 20.512 2.322 0.671 0.654 0.889 0.444 CB 1.717 10 residues pruned to eliminate duplicates Z: 9 27.457 2.380 0.894 0.794 0.875 0.375 N 1.903 10 residues pruned to eliminate duplicates Z: 12 20.765 2.138 0.459 0.798 1.000 0.545 CB 1.547 12 residues pruned to eliminate duplicates Z: 13 12.411 2.044 0.628 0.558 0.750 0.417 N 1.357 13 residues pruned to eliminate duplicates Z: 15 14.198 2.000 0.511 0.485 0.929 0.286 N 1.373 15 residues pruned to eliminate duplicates Z: 13 11.646 2.016 0.326 0.657 0.667 0.167 N 1.630 13 residues pruned to eliminate duplicates Z: 11 16.650 2.043 0.730 0.647 0.900 0.400 N 1.444 11 residues pruned to eliminate duplicates Z: 12 15.762 2.060 0.611 0.545 0.909 0.545 CB 1.507 12 residues pruned to eliminate duplicates Z: 18 12.012 1.917 0.385 0.554 0.765 0.529 N 1.361 14 residues pruned to eliminate duplicates Z: 18 19.486 1.980 0.546 0.715 0.882 0.471 CB 1.440 21 residues pruned to eliminate duplicates Z: 19 23.665 1.960 0.642 0.804 0.944 0.556 CB 1.408 19 residues pruned to eliminate duplicates Z: 14 20.440 2.014 0.852 0.689 0.846 0.538 N 1.511 14 residues pruned to eliminate duplicates Z: 19 15.152 1.868 0.828 0.602 0.722 0.444 N 1.314 19 residues pruned to eliminate duplicates Z: 18 15.839 1.958 0.510 0.509 0.941 0.588 CB 1.368 18 residues pruned to eliminate duplicates Z: 18 12.054 1.927 0.427 0.505 0.882 0.471 CB 1.199 18 residues pruned to eliminate duplicates Z: 11 6.296 1.867 0.280 0.568 1.000 0.400 CB 0.781 11 residues pruned to eliminate duplicates Z: 8 5.649 1.888 0.550 0.458 0.571 0.143 CB 1.332 8 residues pruned to eliminate duplicates Z: 13 12.344 1.554 0.485 0.869 1.000 0.750 CB 1.128 6 residues pruned to eliminate duplicates Z: 8 9.107 1.525 0.425 0.840 1.000 0.857 N 1.183 8 residues pruned to eliminate duplicates Z: 11 14.963 1.638 0.775 0.842 1.000 0.800 CB 1.212 12 residues pruned to eliminate duplicates Z: 10 12.156 1.672 0.937 0.688 0.778 0.556 CB 1.355 10 residues pruned to eliminate duplicates Z: 7 2.836 1.480 0.642 0.550 0.833 0.333 N 0.544 7 residues pruned to eliminate duplicates Z: 7 4.867 1.413 0.878 0.681 0.833 0.333 CB 0.761 7 residues pruned to eliminate duplicates 6 1.731 1.271 0.691 0.466 0.800 0.600 CB 0.466 ? Z: 6 4.540 1.707 0.359 0.398 0.800 0.600 N 1.219 Z: 12 20.227 1.901 0.846 0.847 1.000 0.727 N 1.291 23 residues pruned to eliminate duplicates Z: 13 20.791 1.785 0.759 0.788 1.000 0.667 CA 1.484 13 residues pruned to eliminate duplicates Z: 9 11.300 1.792 0.513 0.709 0.875 0.750 CA 1.392 9 residues pruned to eliminate duplicates Z: 8 10.452 1.949 0.253 0.745 0.857 0.714 CB 1.515 8 residues pruned to eliminate duplicates Z: 9 14.170 2.049 0.714 0.746 1.000 0.625 CB 1.144 9 residues pruned to eliminate duplicates Z: 6 23.409 2.423 1.074 0.832 1.000 1.000 CB 1.564 6 residues pruned to eliminate duplicates Z: 10 12.446 1.884 0.813 0.586 0.778 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 8 15.337 1.979 0.805 0.599 1.000 0.714 CB 1.477 8 residues pruned to eliminate duplicates Z: 7 14.024 2.261 0.883 0.834 0.833 0.833 CB 1.210 7 residues pruned to eliminate duplicates Z: 8 8.974 2.084 0.277 0.665 0.857 0.571 N 1.276 7 residues pruned to eliminate duplicates Z: 7 8.310 2.004 0.033 0.818 1.000 0.833 N 1.244 7 residues pruned to eliminate duplicates Z: 7 9.370 2.466 0.120 0.478 0.833 0.333 N 1.698 8 residues pruned to eliminate duplicates Z: 9 10.051 2.028 0.167 0.728 0.875 0.375 CA 1.397 8 residues pruned to eliminate duplicates Z: 9 9.535 1.894 0.175 0.651 1.000 0.375 CB 1.316 9 residues pruned to eliminate duplicates Z: 10 21.538 2.133 0.860 0.871 0.889 0.778 N 1.485 11 residues pruned to eliminate duplicates Z: 10 20.192 2.169 0.607 0.851 1.000 0.889 CB 1.430 12 residues pruned to eliminate duplicates Z: 8 19.775 2.242 0.640 0.832 1.000 0.714 CB 1.526 8 residues pruned to eliminate duplicates Z: 10 12.381 2.196 0.611 0.541 0.778 0.667 N 1.440 10 residues pruned to eliminate duplicates Z: 6 2.948 1.915 0.094 0.254 0.800 0.600 N 1.043 6 residues pruned to eliminate duplicates Z: 12 11.032 2.038 0.422 0.684 0.818 0.636 CB 1.185 12 residues pruned to eliminate duplicates Z: 13 12.881 2.012 0.724 0.614 0.833 0.583 CB 1.154 13 residues pruned to eliminate duplicates Z: 9 7.434 1.896 0.754 0.656 0.875 0.750 CB 0.781 8 residues pruned to eliminate duplicates Z: 10 9.749 1.741 0.537 0.805 1.000 0.444 CB 0.931 8 residues pruned to eliminate duplicates Z: 15 15.637 1.840 0.900 0.808 0.929 0.571 CB 0.984 13 residues pruned to eliminate duplicates Z: 14 16.492 1.964 0.617 0.833 0.923 0.538 CB 1.171 15 residues pruned to eliminate duplicates Z: 15 10.933 1.868 0.647 0.668 0.857 0.429 CB 0.949 15 residues pruned to eliminate duplicates Z: 10 8.034 2.015 0.233 0.311 0.889 0.444 CB 1.495 13 residues pruned to eliminate duplicates Z: 7 2.545 1.360 0.224 0.468 0.833 0.833 N 0.774 7 residues pruned to eliminate duplicates Z: 11 4.123 1.986 0.075 0.146 0.700 0.500 CB 1.350 11 residues pruned to eliminate duplicates Z: 14 7.496 1.932 0.265 0.365 0.769 0.462 CB 1.279 10 residues pruned to eliminate duplicates 384 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 8 E: 9 F: 7 G: 6 H: 7 I: 8 J: 6 K: 7 L: 6 M: 6 N: 6 O: 11 P: 7 Q: 6 R: 6 S: 6 T: 7 U: 7 V: 12 W: 8 X: 7 Y: 6 Z: 14 Z: 8 Z: 6 Z: 6 Z: 8 Z: 9 Z: 9 Z: 10 Z: 11 Z: 6 Z: 7 Z: 9 Z: 8 Z: 10 Z: 19 Z: 12 Z: 13 Z: 9 Z: 14 Z: 14 CC for partial structure against native data = 10.70 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.507, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6526 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1052 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 12.454 2.088 0.324 0.803 1.000 1.000 N 1.412 B: 6 10.608 2.235 0.129 0.799 1.000 0.800 CB 1.448 C: 6 9.317 1.821 0.668 0.787 1.000 0.400 CB 1.067 6 residues pruned to eliminate duplicates D: 9 9.265 1.963 0.732 0.566 0.875 0.625 CB 1.034 E: 10 13.877 2.093 0.324 0.662 1.000 0.667 CB 1.437 5 residues pruned to eliminate duplicates F: 12 18.216 2.045 1.046 0.742 0.818 0.455 CB 1.292 6 1.515 1.445 0.605 0.342 0.600 0.400 CB 0.579 ? G: 6 3.378 1.855 0.175 0.548 0.800 0.400 N 0.827 H: 11 3.913 1.574 0.380 0.300 0.700 0.300 CB 1.017 I: 10 11.668 1.973 0.311 0.687 0.889 0.778 CB 1.426 J: 10 4.840 1.816 0.175 0.271 0.889 0.444 CB 1.104 K: 6 2.381 1.716 0.410 0.346 0.400 0.400 O 1.301 L: 6 2.656 1.788 0.126 0.469 0.800 0.600 CB 0.762 M: 9 5.331 1.809 0.018 0.323 0.875 0.375 CB 1.422 N: 10 11.552 1.845 0.612 0.774 0.889 0.667 CB 1.143 11 residues pruned to eliminate duplicates O: 9 3.375 1.660 0.227 0.582 0.875 0.500 CB 0.619 5 residues pruned to eliminate duplicates P: 10 13.613 1.969 0.243 0.835 1.000 0.889 CB 1.388 Q: 6 2.410 1.597 0.273 0.462 0.600 0.600 O 0.918 R: 9 10.529 1.866 0.414 0.764 0.875 0.625 N 1.276 S: 7 17.487 2.315 0.606 0.816 1.000 0.833 CB 1.459 9 residues pruned to eliminate duplicates T: 8 3.431 1.824 0.223 0.290 0.571 0.571 CB 1.288 U: 8 6.085 1.710 0.360 0.437 1.000 0.429 CB 1.055 8 residues pruned to eliminate duplicates V: 7 3.798 1.993 -0.096 0.375 0.667 0.333 CB 1.475 7 residues pruned to eliminate duplicates W: 9 7.528 1.931 0.495 0.607 0.875 0.500 CB 0.951 X: 8 5.914 1.861 0.533 0.341 1.000 0.857 CB 0.931 8 residues pruned to eliminate duplicates Y: 13 9.549 1.931 0.499 0.373 0.833 0.250 CB 1.309 Z: 6 2.973 1.623 0.496 0.586 1.000 0.600 CB 0.504 Z: 11 2.970 1.485 0.278 0.227 0.800 0.300 CB 0.851 9 residues pruned to eliminate duplicates Z: 14 4.417 1.558 0.488 0.249 0.846 0.308 CB 0.833 Z: 6 3.472 1.230 0.774 0.660 0.800 0.400 CB 0.766 Z: 10 8.255 1.714 0.180 0.765 0.778 0.778 CB 1.382 9 residues pruned to eliminate duplicates Z: 9 7.765 1.716 0.323 0.690 1.000 0.750 CB 1.016 Z: 9 3.320 1.835 -0.209 0.385 0.875 0.250 CB 1.044 Z: 6 4.366 1.680 0.550 0.699 0.600 0.600 CB 1.042 Z: 10 9.157 1.775 0.659 0.622 0.778 0.444 N 1.187 10 residues pruned to eliminate duplicates Z: 12 8.038 1.963 0.134 0.781 0.818 0.455 CB 1.039 Z: 9 7.831 1.563 0.476 0.765 1.000 0.750 CB 0.949 Z: 11 16.216 2.086 0.312 0.823 0.900 0.600 CB 1.573 Z: 8 3.868 1.519 -0.101 0.667 0.857 0.714 CB 1.070 3 residues pruned to eliminate duplicates Z: 7 4.009 1.403 0.497 0.353 0.833 0.500 O 1.096 Z: 7 2.905 1.672 0.013 0.569 0.833 0.333 CB 0.786 Z: 14 18.601 1.801 0.541 0.859 1.000 0.846 CA 1.368 33 residues pruned to eliminate duplicates Z: 6 6.633 1.803 0.542 0.580 0.800 0.600 CB 1.234 Z: 6 6.586 1.955 0.121 0.323 1.000 0.600 O 1.633 Z: 10 3.814 1.443 0.907 0.282 0.778 0.444 CB 0.760 Z: 6 3.259 1.661 0.015 0.598 0.800 0.600 CB 0.985 6 residues pruned to eliminate duplicates Z: 8 5.195 1.888 0.328 0.350 0.571 0.429 CB 1.612 Z: 13 7.128 1.731 0.419 0.394 0.750 0.667 CB 1.250 8 residues pruned to eliminate duplicates Z: 8 4.264 1.666 0.408 0.448 0.714 0.286 N 1.014 Z: 7 4.404 1.681 0.162 0.581 0.667 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 10 3.454 1.516 0.199 0.347 0.667 0.556 CA 1.122 Z: 13 9.130 1.466 0.409 0.692 0.917 0.833 CB 1.167 Z: 11 3.641 1.615 0.279 0.393 0.600 0.400 CB 1.040 Z: 6 4.895 1.814 -0.008 0.674 1.000 0.800 CB 1.036 6 residues pruned to eliminate duplicates 6 1.744 1.620 0.583 0.275 0.400 0.400 N 0.981 ? Z: 7 10.918 1.600 0.883 0.759 0.833 0.667 O 1.409 Z: 6 3.733 1.832 0.111 0.440 0.600 0.400 O 1.455 6 residues pruned to eliminate duplicates Z: 6 5.916 1.837 0.412 0.662 0.800 0.800 CB 1.098 Z: 7 9.912 1.715 0.557 0.815 1.000 0.500 CB 1.153 Z: 7 11.058 2.005 0.063 0.769 1.000 1.000 CB 1.669 7 residues pruned to eliminate duplicates Z: 8 10.922 1.774 0.605 0.708 1.000 0.857 CB 1.200 6 residues pruned to eliminate duplicates Z: 10 7.372 1.826 0.321 0.247 0.889 0.556 CB 1.535 10 residues pruned to eliminate duplicates Z: 6 3.579 1.479 0.830 0.499 0.800 0.600 CB 0.740 Z: 7 18.321 2.119 0.819 0.857 1.000 0.667 CB 1.430 9 residues pruned to eliminate duplicates Z: 8 10.076 1.709 0.428 0.795 1.000 0.714 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 5.356 1.129 0.997 0.707 0.833 0.667 N 0.964 Z: 6 2.634 1.304 1.155 0.453 0.800 0.400 CB 0.550 7 1.918 1.386 0.321 0.201 0.667 0.333 CB 0.915 ? Z: 7 6.582 1.777 0.586 0.491 0.667 0.333 CB 1.444 Z: 6 3.891 1.484 0.847 0.287 0.800 0.600 CB 1.009 Z: 6 4.628 2.213 -0.085 0.559 0.800 0.400 O 1.207 Z: 11 5.820 1.843 0.287 0.328 0.800 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 10 11.646 2.088 0.191 0.833 1.000 0.889 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 3.465 1.680 0.159 0.319 0.800 0.400 N 1.215 Z: 13 6.993 1.793 0.209 0.349 0.833 0.500 CB 1.317 9 residues pruned to eliminate duplicates Z: 7 3.465 1.435 0.456 0.379 0.833 0.500 CB 0.924 Z: 7 5.472 1.724 0.552 0.354 0.833 0.333 CB 1.172 Z: 6 4.836 1.756 0.430 0.404 0.800 0.800 CB 1.191 Z: 9 2.624 1.434 0.292 0.306 0.875 0.500 CB 0.709 Z: 7 18.413 2.238 0.924 0.842 1.000 0.667 CB 1.301 7 residues pruned to eliminate duplicates Z: 6 3.080 1.503 0.529 0.467 0.600 0.400 N 1.032 Z: 9 4.354 1.825 0.203 0.426 0.750 0.500 CB 1.010 9 residues pruned to eliminate duplicates Z: 6 5.700 1.767 0.348 0.509 1.000 0.600 CB 1.060 Z: 6 2.013 1.455 -0.021 0.441 0.600 0.600 O 1.120 Z: 6 3.294 1.423 0.758 0.372 0.600 0.200 O 1.125 6 1.704 1.441 0.541 0.376 0.600 0.400 CB 0.653 ? Z: 6 5.722 1.995 -0.011 0.387 1.000 0.400 CB 1.463 Z: 6 2.650 1.452 0.863 0.552 0.800 0.400 CB 0.520 Z: 8 4.042 1.392 0.450 0.212 1.000 0.429 CB 1.063 6 1.744 1.427 0.195 0.297 1.000 0.400 CB 0.574 ? Z: 6 4.188 1.764 0.127 0.629 1.000 0.600 CB 0.835 Z: 8 5.895 1.382 0.960 0.598 0.857 0.571 N 0.874 Z: 7 5.757 1.438 0.657 0.526 1.000 0.500 CB 0.961 Z: 7 3.464 1.552 0.163 0.507 1.000 0.667 CB 0.778 Z: 13 4.360 1.466 0.535 0.272 0.667 0.250 N 1.087 Z: 6 4.224 1.689 0.321 0.599 1.000 0.400 CB 0.770 Z: 8 3.552 1.521 0.535 0.310 0.714 0.571 CA 0.994 7 residues pruned to eliminate duplicates Z: 6 3.259 1.469 0.309 0.307 0.800 0.600 CB 1.175 Z: 11 11.079 2.085 0.229 0.714 0.800 0.600 CB 1.408 11 residues pruned to eliminate duplicates Z: 8 3.250 1.690 0.259 0.324 0.714 0.571 N 0.980 8 residues pruned to eliminate duplicates Z: 9 8.222 1.758 0.485 0.674 0.875 0.500 N 1.084 Z: 7 2.643 1.709 0.101 0.436 0.500 0.500 CB 1.226 Z: 6 2.627 1.757 0.165 0.187 0.800 0.400 CB 1.045 Z: 9 6.618 1.614 0.534 0.736 0.750 0.375 CB 1.019 8 residues pruned to eliminate duplicates 6 1.333 1.114 0.341 0.290 0.800 0.600 N 0.631 ? Z: 9 7.762 1.865 0.674 0.770 0.625 0.500 N 1.108 9 residues pruned to eliminate duplicates Z: 6 7.463 1.796 0.435 0.764 1.000 0.600 CB 1.024 Z: 14 4.813 1.408 0.413 0.371 0.769 0.538 N 1.002 Z: 8 4.634 1.485 0.254 0.599 0.857 0.429 O 0.998 Z: 9 2.637 1.485 0.794 0.229 0.875 0.375 CB 0.548 Z: 7 2.842 1.585 0.229 0.581 0.833 0.500 CB 0.661 Z: 10 3.938 1.605 0.106 0.380 0.778 0.333 N 1.080 10 residues pruned to eliminate duplicates Z: 6 8.604 1.572 0.456 0.741 1.000 0.800 CB 1.354 Z: 12 14.675 1.977 0.425 0.758 0.818 0.636 N 1.526 12 residues pruned to eliminate duplicates Z: 6 5.308 1.592 0.358 0.807 0.800 0.800 O 1.051 6 residues pruned to eliminate duplicates Z: 10 3.801 1.413 0.300 0.253 0.889 0.333 O 1.031 8 residues pruned to eliminate duplicates Z: 7 5.580 1.779 0.309 0.500 0.833 0.333 CB 1.175 Z: 7 2.494 1.578 0.563 0.326 0.667 0.333 CB 0.750 7 1.623 1.182 1.001 0.255 0.667 0.333 N 0.556 ? Z: 7 6.244 1.682 0.451 0.485 0.833 0.667 N 1.273 7 residues pruned to eliminate duplicates 6 1.102 1.270 -0.270 0.303 0.800 0.200 O 0.828 ? Z: 11 3.857 1.382 0.588 0.242 0.900 0.700 CB 0.832 Z: 8 4.708 1.398 0.707 0.417 0.857 0.571 N 0.949 Z: 7 2.140 1.894 -0.305 0.393 0.667 0.500 CA 1.115 7 residues pruned to eliminate duplicates Z: 6 2.426 1.334 0.099 0.276 1.000 0.400 N 0.954 Z: 6 4.431 1.859 0.200 0.784 0.800 0.800 CB 0.865 Z: 6 2.114 1.503 0.179 0.100 0.800 0.400 C 1.111 Z: 10 9.343 1.895 0.452 0.859 0.889 0.556 N 0.937 10 residues pruned to eliminate duplicates Z: 10 3.896 1.340 0.641 0.330 0.778 0.333 CB 0.914 6 1.848 1.243 0.867 0.296 0.800 0.600 CB 0.559 ? Z: 6 8.791 1.677 0.624 0.830 1.000 0.800 N 1.085 6 residues pruned to eliminate duplicates Z: 7 5.884 1.770 0.795 0.504 0.833 0.333 CB 0.904 Z: 8 2.898 1.405 0.603 0.216 0.571 0.429 O 1.189 Z: 6 3.067 1.444 0.152 0.486 0.800 0.800 CA 1.046 6 1.532 1.275 0.098 0.264 0.800 0.400 CB 0.800 ? Z: 6 2.834 1.218 0.313 0.732 1.000 0.800 CB 0.643 Z: 6 2.931 1.414 0.514 0.297 0.600 0.600 N 1.280 Z: 7 3.226 1.288 0.574 0.410 0.833 0.833 N 0.856 Z: 7 3.599 1.380 0.356 0.255 0.833 0.500 O 1.249 6 1.396 1.297 -0.107 0.100 0.800 0.400 O 1.122 ? Z: 7 7.952 1.437 0.798 0.865 0.833 0.667 CB 1.105 Z: 7 5.310 1.513 0.638 0.368 0.833 0.500 O 1.209 Z: 7 4.770 1.755 -0.088 0.564 0.833 0.833 CB 1.373 6 1.942 1.337 0.232 0.266 0.800 0.400 N 0.861 ? Z: 9 2.730 1.233 0.593 0.367 0.875 0.500 CB 0.648 Z: 6 3.032 1.290 0.465 0.399 1.000 0.600 N 0.798 Z: 9 3.933 1.522 0.233 0.292 0.875 0.625 CB 1.069 Z: 6 2.364 1.432 0.185 0.409 0.600 0.400 N 1.142 6 1.767 1.294 0.208 0.280 1.000 0.600 CB 0.649 ? Using tripeptides from previous cycle as seeds Z: 6 5.868 1.751 0.656 0.263 1.000 0.400 CB 1.186 6 1.945 1.583 0.059 0.293 0.800 0.600 CB 0.818 ? Z: 7 4.811 1.618 0.750 0.270 0.833 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 8.466 1.964 0.259 0.512 0.857 0.571 CB 1.492 9 residues pruned to eliminate duplicates Z: 6 3.293 1.449 0.832 0.360 0.800 0.200 CB 0.807 Z: 6 3.807 1.367 0.634 0.229 1.000 0.200 CB 1.046 5 residues pruned to eliminate duplicates Z: 6 5.384 1.692 0.368 0.371 1.000 0.800 CA 1.194 Z: 6 2.750 1.555 -0.010 0.321 0.800 0.400 C 1.217 6 residues pruned to eliminate duplicates Z: 6 3.394 2.054 -0.375 0.507 0.800 0.400 CB 1.467 5 residues pruned to eliminate duplicates Z: 6 4.037 1.466 1.035 0.445 0.600 0.200 N 1.068 Z: 9 5.289 1.543 0.445 0.533 0.750 0.625 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 7.499 1.662 0.209 0.605 1.000 0.714 CB 1.277 9 residues pruned to eliminate duplicates Z: 6 2.575 1.299 0.047 0.409 1.000 0.600 CB 0.932 Z: 6 4.481 1.286 0.912 0.432 1.000 0.400 N 0.874 6 residues pruned to eliminate duplicates Z: 7 4.971 1.631 0.276 0.564 0.833 0.500 N 1.100 6 residues pruned to eliminate duplicates Z: 6 4.752 1.810 0.306 0.443 0.800 0.400 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 3.298 1.833 -0.016 0.484 0.800 0.400 N 1.039 6 residues pruned to eliminate duplicates Z: 8 6.860 1.559 0.622 0.382 1.000 0.286 CB 1.162 7 residues pruned to eliminate duplicates Z: 6 2.459 1.383 -0.042 0.400 1.000 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 7 2.365 1.575 -0.023 0.234 0.667 0.500 O 1.281 6 residues pruned to eliminate duplicates Z: 7 5.002 1.538 1.064 0.393 0.667 0.500 CA 1.080 Z: 7 6.500 1.300 0.690 0.797 1.000 1.000 CB 0.931 6 residues pruned to eliminate duplicates Z: 6 6.096 1.456 0.395 0.816 1.000 0.800 CB 1.020 6 residues pruned to eliminate duplicates Z: 8 5.182 1.439 0.453 0.576 0.857 0.571 CB 1.015 8 residues pruned to eliminate duplicates Z: 7 2.910 1.608 -0.141 0.241 1.000 0.667 CB 1.160 Z: 6 5.496 1.482 0.828 0.378 1.000 0.200 N 1.033 6 residues pruned to eliminate duplicates Z: 6 2.559 1.568 -0.017 0.261 0.800 0.200 CA 1.220 Z: 6 6.372 1.807 0.299 0.466 1.000 0.800 CB 1.256 5 residues pruned to eliminate duplicates Z: 6 3.886 1.670 0.585 0.412 0.800 0.600 CB 0.900 Z: 6 6.671 1.669 0.854 0.528 0.800 0.600 O 1.172 Z: 6 3.968 1.582 0.249 0.452 1.000 0.600 CB 0.942 Z: 6 2.900 1.485 0.362 0.303 0.800 0.400 O 0.998 6 residues pruned to eliminate duplicates Z: 7 8.122 1.595 0.367 0.613 1.000 0.500 O 1.366 7 residues pruned to eliminate duplicates Z: 10 8.490 1.774 0.271 0.675 0.778 0.556 CB 1.374 10 residues pruned to eliminate duplicates Z: 9 2.954 1.388 0.391 0.246 0.750 0.625 N 0.967 7 residues pruned to eliminate duplicates Z: 11 10.273 1.755 0.407 0.639 1.000 0.600 CB 1.155 13 residues pruned to eliminate duplicates Z: 12 11.671 1.632 0.337 0.706 1.000 0.455 N 1.338 12 residues pruned to eliminate duplicates Z: 6 5.820 1.672 0.622 0.709 0.600 0.400 CA 1.323 6 residues pruned to eliminate duplicates Z: 8 5.016 1.782 0.605 0.344 0.571 0.143 N 1.375 8 residues pruned to eliminate duplicates Z: 6 4.157 1.568 0.363 0.558 0.800 0.400 CA 1.028 Z: 9 8.685 1.612 0.575 0.558 0.875 0.500 N 1.306 Z: 6 3.896 1.615 0.466 0.486 0.600 0.600 CA 1.244 6 residues pruned to eliminate duplicates Z: 7 8.193 1.875 0.380 0.592 1.000 0.333 N 1.184 7 residues pruned to eliminate duplicates Z: 8 6.479 1.931 0.327 0.338 0.857 0.286 CB 1.331 8 residues pruned to eliminate duplicates Z: 6 2.862 2.026 0.255 0.196 0.800 0.400 CB 0.903 6 residues pruned to eliminate duplicates Z: 6 3.938 2.088 0.262 0.225 0.800 0.000 CB 1.153 Z: 6 5.945 1.868 0.487 0.370 0.800 0.200 N 1.375 12 residues pruned to eliminate duplicates Z: 7 9.428 2.058 0.534 0.477 1.000 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 10 8.429 1.809 0.102 0.454 1.000 0.556 N 1.479 11 residues pruned to eliminate duplicates Z: 6 5.411 1.400 0.719 0.697 1.000 0.400 CB 0.840 6 residues pruned to eliminate duplicates Z: 6 4.844 1.829 0.229 0.552 0.800 0.200 CB 1.145 5 residues pruned to eliminate duplicates Z: 6 10.221 1.742 0.843 0.609 1.000 0.600 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 2.492 1.298 0.738 0.330 0.800 0.400 O 0.744 4 residues pruned to eliminate duplicates Z: 6 2.611 1.443 0.727 0.351 0.800 0.200 O 0.688 6 residues pruned to eliminate duplicates Z: 8 7.633 1.590 0.477 0.667 0.857 0.429 O 1.227 Z: 7 6.810 1.634 0.520 0.684 0.833 0.500 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 6.061 1.769 0.402 0.514 0.714 0.429 N 1.276 8 residues pruned to eliminate duplicates Z: 6 7.346 1.873 0.458 0.658 0.800 0.600 CB 1.298 6 residues pruned to eliminate duplicates Z: 9 18.351 2.260 0.342 0.730 1.000 0.625 CB 1.740 9 residues pruned to eliminate duplicates Z: 10 13.437 2.172 0.070 0.732 1.000 0.778 CB 1.564 10 residues pruned to eliminate duplicates Z: 8 14.273 2.402 0.068 0.698 1.000 0.571 CB 1.756 8 residues pruned to eliminate duplicates Z: 11 10.437 2.009 0.173 0.551 1.000 0.500 CB 1.332 11 residues pruned to eliminate duplicates Z: 13 12.505 1.895 0.570 0.620 0.917 0.333 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 11.650 2.015 0.368 0.575 0.889 0.556 N 1.474 10 residues pruned to eliminate duplicates Z: 9 10.968 2.198 0.301 0.517 0.875 0.375 N 1.524 9 residues pruned to eliminate duplicates Z: 6 4.959 1.841 0.483 0.281 0.800 0.400 CB 1.300 4 residues pruned to eliminate duplicates Z: 9 8.615 1.802 0.422 0.691 0.875 0.375 CB 1.141 9 residues pruned to eliminate duplicates Z: 10 9.370 1.897 0.234 0.475 1.000 0.333 CB 1.370 9 residues pruned to eliminate duplicates Z: 10 10.130 1.696 0.295 0.713 1.000 0.667 CB 1.268 9 residues pruned to eliminate duplicates Z: 10 11.157 1.783 0.429 0.740 1.000 0.778 N 1.177 11 residues pruned to eliminate duplicates Z: 10 10.680 1.818 0.485 0.692 0.889 0.556 N 1.244 10 residues pruned to eliminate duplicates Z: 7 7.575 1.968 0.251 0.575 0.833 0.333 N 1.402 7 residues pruned to eliminate duplicates Z: 14 5.307 1.594 0.725 0.327 0.615 0.308 CB 1.052 Z: 7 3.122 1.385 0.597 0.447 0.833 0.500 O 0.730 Z: 8 6.196 1.312 0.764 0.645 0.857 0.571 N 1.030 8 residues pruned to eliminate duplicates Z: 8 5.445 1.607 0.429 0.580 0.857 0.429 N 0.968 8 residues pruned to eliminate duplicates Z: 10 8.391 1.544 0.545 0.674 0.889 0.444 N 1.123 10 residues pruned to eliminate duplicates Z: 8 9.295 1.601 0.506 0.776 0.857 0.714 C 1.333 8 residues pruned to eliminate duplicates Z: 9 6.660 1.498 0.303 0.697 0.875 0.500 N 1.152 9 residues pruned to eliminate duplicates Z: 6 3.494 1.735 0.635 0.407 0.400 0.200 N 1.518 6 residues pruned to eliminate duplicates Z: 8 6.191 1.465 1.078 0.456 0.714 0.429 CB 1.125 8 residues pruned to eliminate duplicates Z: 6 7.684 2.153 0.224 0.537 0.800 0.400 N 1.572 Z: 6 7.765 2.141 0.248 0.503 0.800 0.400 N 1.619 6 residues pruned to eliminate duplicates Z: 6 7.132 1.605 0.408 0.784 1.000 0.800 CB 1.099 6 residues pruned to eliminate duplicates Z: 8 7.627 2.023 0.475 0.659 0.857 0.571 CB 0.973 8 residues pruned to eliminate duplicates Z: 7 6.813 2.061 0.549 0.606 0.833 0.500 CB 0.945 7 residues pruned to eliminate duplicates Z: 8 8.231 1.924 0.240 0.695 1.000 0.857 CB 1.091 8 residues pruned to eliminate duplicates Z: 8 6.189 1.930 0.709 0.462 0.714 0.571 CB 1.032 8 residues pruned to eliminate duplicates Z: 8 7.444 2.006 0.655 0.616 0.714 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 14 6.262 1.553 0.336 0.371 0.846 0.385 O 1.137 6 residues pruned to eliminate duplicates Z: 7 5.501 1.538 0.171 0.727 1.000 0.667 CB 1.016 7 residues pruned to eliminate duplicates Z: 8 6.557 1.827 0.519 0.417 1.000 0.714 CB 0.974 8 residues pruned to eliminate duplicates Z: 8 5.040 1.733 0.310 0.397 0.857 0.429 CB 1.091 8 residues pruned to eliminate duplicates Z: 9 7.192 1.712 0.507 0.341 1.000 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 9 7.092 1.661 0.567 0.417 0.875 0.250 CA 1.201 9 residues pruned to eliminate duplicates 6 1.561 1.726 -0.240 0.350 0.600 0.400 CA 1.043 ? Z: 8 10.678 1.950 0.604 0.523 0.857 0.286 N 1.472 6 residues pruned to eliminate duplicates Z: 7 14.525 1.990 0.559 0.812 1.000 0.667 O 1.457 7 residues pruned to eliminate duplicates Z: 6 12.333 1.858 0.693 0.869 1.000 0.600 O 1.281 6 residues pruned to eliminate duplicates Z: 8 11.597 1.773 0.611 0.786 1.000 0.571 O 1.193 8 residues pruned to eliminate duplicates Z: 9 11.199 1.833 0.405 0.614 1.000 0.375 CB 1.380 9 residues pruned to eliminate duplicates Z: 9 4.817 1.519 0.452 0.368 0.750 0.125 CA 1.186 12 residues pruned to eliminate duplicates Z: 10 9.602 1.537 0.228 0.754 1.000 0.556 C 1.351 10 residues pruned to eliminate duplicates Z: 9 11.855 1.618 0.517 0.805 0.875 0.750 N 1.495 9 residues pruned to eliminate duplicates Z: 9 10.424 1.527 0.607 0.779 0.875 0.500 N 1.342 9 residues pruned to eliminate duplicates Z: 13 6.059 1.629 0.539 0.325 0.750 0.583 N 1.127 13 residues pruned to eliminate duplicates Z: 6 4.479 1.787 -0.056 0.500 0.800 0.600 N 1.484 6 residues pruned to eliminate duplicates Z: 9 6.792 1.740 0.401 0.597 0.750 0.750 N 1.198 9 residues pruned to eliminate duplicates Z: 8 17.073 2.255 0.300 0.772 1.000 0.571 N 1.732 8 residues pruned to eliminate duplicates Z: 10 20.909 2.270 0.704 0.636 0.889 0.444 N 1.785 10 residues pruned to eliminate duplicates Z: 11 7.270 1.854 0.677 0.546 0.700 0.200 CB 1.010 11 residues pruned to eliminate duplicates Z: 11 13.018 2.126 0.352 0.675 0.800 0.400 N 1.524 11 residues pruned to eliminate duplicates Z: 11 13.528 2.230 0.540 0.596 0.800 0.200 N 1.421 11 residues pruned to eliminate duplicates Z: 11 14.236 2.066 0.587 0.658 1.000 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 9 18.072 2.396 0.489 0.727 0.875 0.625 CB 1.668 9 residues pruned to eliminate duplicates Z: 11 13.712 2.112 0.832 0.724 0.700 0.300 N 1.308 11 residues pruned to eliminate duplicates Z: 16 14.175 1.959 0.618 0.559 0.867 0.400 CB 1.259 16 residues pruned to eliminate duplicates Z: 15 15.020 2.091 0.222 0.633 0.857 0.571 CB 1.617 15 residues pruned to eliminate duplicates Z: 18 19.344 2.021 0.591 0.683 0.882 0.412 N 1.398 25 residues pruned to eliminate duplicates Z: 17 22.163 2.091 0.544 0.768 0.938 0.500 CB 1.444 23 residues pruned to eliminate duplicates Z: 15 8.750 1.765 0.543 0.553 0.714 0.429 CB 1.142 15 residues pruned to eliminate duplicates Z: 15 18.196 2.173 0.486 0.609 0.857 0.214 CB 1.585 15 residues pruned to eliminate duplicates Z: 16 10.693 2.030 0.485 0.632 0.733 0.467 CB 1.103 16 residues pruned to eliminate duplicates Z: 17 15.374 2.013 0.470 0.722 0.938 0.312 CB 1.134 17 residues pruned to eliminate duplicates Z: 16 14.101 2.079 0.543 0.657 0.867 0.467 CB 1.132 17 residues pruned to eliminate duplicates Z: 11 7.338 1.612 0.149 0.853 0.900 0.600 CB 1.029 11 residues pruned to eliminate duplicates Z: 11 8.125 1.755 0.216 0.804 1.000 0.500 CB 0.923 9 residues pruned to eliminate duplicates Z: 7 6.386 1.714 0.261 0.664 1.000 0.333 CB 1.036 7 residues pruned to eliminate duplicates Z: 10 11.608 1.789 0.518 0.826 1.000 0.667 CB 1.075 11 residues pruned to eliminate duplicates Z: 12 10.284 1.569 0.627 0.789 0.909 0.545 CB 1.036 10 residues pruned to eliminate duplicates Z: 6 5.682 1.532 1.063 0.636 0.800 0.400 CB 0.885 6 residues pruned to eliminate duplicates Z: 11 5.766 1.807 0.540 0.399 0.800 0.100 CB 0.911 10 residues pruned to eliminate duplicates Z: 7 6.569 1.677 0.101 0.696 0.833 0.500 CB 1.457 Z: 12 9.913 1.727 0.558 0.750 0.727 0.545 CB 1.222 19 residues pruned to eliminate duplicates Z: 9 7.867 1.638 0.317 0.687 1.000 0.625 N 1.086 5 residues pruned to eliminate duplicates Z: 9 8.733 1.648 0.510 0.788 0.875 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 8 14.138 1.878 0.848 0.719 1.000 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 23.646 2.035 0.927 0.841 1.000 0.889 CB 1.499 14 residues pruned to eliminate duplicates Z: 9 12.840 1.992 0.502 0.754 0.875 0.875 CB 1.383 9 residues pruned to eliminate duplicates Z: 8 14.496 2.297 0.477 0.727 0.857 0.714 CB 1.536 8 residues pruned to eliminate duplicates Z: 9 15.163 2.142 0.785 0.726 0.875 0.750 CB 1.306 9 residues pruned to eliminate duplicates Z: 9 13.718 2.281 0.544 0.604 0.875 0.625 N 1.426 9 residues pruned to eliminate duplicates Z: 10 14.231 2.144 0.623 0.649 0.889 0.889 N 1.335 10 residues pruned to eliminate duplicates Z: 6 7.304 2.270 0.155 0.555 0.800 0.400 CB 1.476 6 residues pruned to eliminate duplicates Z: 6 5.828 2.393 0.056 0.548 0.600 0.200 N 1.642 6 residues pruned to eliminate duplicates Z: 8 5.478 1.840 0.441 0.530 0.857 0.286 CB 0.884 4 residues pruned to eliminate duplicates Z: 11 11.299 1.874 0.610 0.779 0.800 0.700 CB 1.157 11 residues pruned to eliminate duplicates Z: 9 6.842 2.140 0.710 0.619 0.750 0.625 N 0.788 9 residues pruned to eliminate duplicates Z: 13 13.095 1.864 0.859 0.581 0.833 0.500 CB 1.211 11 residues pruned to eliminate duplicates Z: 9 12.401 1.938 0.887 0.785 1.000 0.625 CB 0.933 9 residues pruned to eliminate duplicates Z: 10 9.230 2.015 0.617 0.572 0.778 0.556 N 1.132 9 residues pruned to eliminate duplicates Z: 11 10.814 1.798 0.710 0.817 1.000 0.800 CB 0.844 11 residues pruned to eliminate duplicates Z: 13 12.851 1.777 1.062 0.705 0.833 0.500 CB 1.008 12 residues pruned to eliminate duplicates Z: 9 11.907 1.830 0.726 0.804 1.000 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 14 15.945 1.816 0.581 0.814 0.923 0.846 CB 1.269 14 residues pruned to eliminate duplicates Z: 14 11.772 1.797 0.707 0.793 0.923 0.615 CB 0.891 14 residues pruned to eliminate duplicates Z: 6 2.051 1.511 1.161 0.660 1.000 0.600 CB 0.242 6 residues pruned to eliminate duplicates Z: 8 4.390 1.920 0.467 0.472 0.857 0.571 CB 0.707 353 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 9 D: 7 E: 6 F: 6 G: 7 H: 7 I: 6 J: 6 K: 8 L: 6 M: 6 N: 7 O: 8 P: 7 Q: 7 R: 7 S: 6 T: 11 U: 9 V: 8 W: 12 X: 8 Y: 13 Z: 13 Z: 12 Z: 13 Z: 6 Z: 16 Z: 8 Z: 19 Z: 14 Z: 10 Z: 10 Z: 14 Z: 8 Z: 16 CC for partial structure against native data = 9.38 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.512, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.588, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6644 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1078 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.154 2.258 0.402 0.551 0.800 0.400 CB 0.866 B: 11 18.773 2.127 0.406 0.741 1.000 0.800 N 1.600 C: 8 10.080 2.145 0.470 0.680 1.000 0.714 CB 1.024 6 residues pruned to eliminate duplicates D: 15 10.509 1.793 0.344 0.823 1.000 0.714 CB 0.881 E: 6 4.164 1.907 0.168 0.518 1.000 0.600 CB 0.821 F: 9 9.092 2.300 0.244 0.527 0.750 0.375 N 1.458 9 residues pruned to eliminate duplicates G: 6 11.385 2.417 0.276 0.706 1.000 0.800 CB 1.369 6 residues pruned to eliminate duplicates H: 7 12.101 2.148 0.387 0.654 1.000 0.833 CB 1.437 I: 8 9.085 1.691 0.941 0.698 0.857 0.714 CB 1.019 J: 10 15.294 2.179 0.128 0.776 1.000 0.667 CA 1.626 10 residues pruned to eliminate duplicates K: 7 6.258 2.125 0.133 0.808 1.000 0.833 CB 0.811 L: 10 8.238 1.943 0.338 0.572 0.889 0.556 CB 1.109 5 residues pruned to eliminate duplicates M: 11 13.900 2.124 0.373 0.633 0.900 0.700 N 1.479 11 residues pruned to eliminate duplicates N: 6 3.772 1.920 0.185 0.790 0.600 0.400 CB 0.958 O: 10 11.449 1.991 0.280 0.734 0.889 0.667 CA 1.365 8 residues pruned to eliminate duplicates P: 6 3.887 2.072 -0.067 0.486 1.000 0.600 CB 0.912 6 residues pruned to eliminate duplicates Q: 6 8.955 1.967 -0.017 0.798 1.000 0.800 CB 1.596 R: 10 11.557 1.698 0.531 0.779 0.889 0.667 N 1.303 S: 6 6.738 2.138 0.211 0.453 1.000 0.800 CB 1.221 T: 10 5.468 1.504 0.580 0.876 0.889 0.667 CB 0.627 U: 12 12.204 1.810 0.622 0.797 0.909 0.727 CB 1.063 V: 7 10.420 1.966 0.047 0.817 1.000 0.833 O 1.569 W: 7 3.655 1.709 -0.173 0.413 1.000 0.667 CB 1.157 X: 6 5.079 1.527 0.288 0.852 1.000 0.800 CB 0.854 6 1.770 1.914 -0.131 0.734 1.000 0.600 CB 0.386 ? Y: 7 3.263 1.567 -0.133 0.660 0.833 0.833 CB 1.014 7 residues pruned to eliminate duplicates Z: 6 8.068 1.794 0.526 0.661 0.800 0.600 N 1.419 Z: 6 6.241 1.927 0.579 0.439 0.800 0.600 CB 1.221 7 residues pruned to eliminate duplicates 6 1.499 1.532 0.032 0.489 1.000 0.600 CB 0.429 ? Z: 11 13.780 1.887 0.257 0.796 1.000 0.600 CB 1.417 8 residues pruned to eliminate duplicates Z: 10 4.988 1.772 0.108 0.408 1.000 0.556 CB 0.933 Z: 7 4.325 1.650 0.508 0.503 0.667 0.333 CB 1.061 Z: 12 13.192 1.833 0.405 0.818 1.000 0.727 CB 1.172 11 residues pruned to eliminate duplicates Z: 6 3.120 1.986 -0.069 0.497 0.800 0.200 CB 0.945 Z: 6 2.837 1.395 0.409 0.385 0.800 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 6 5.064 1.658 0.562 0.491 0.800 0.400 O 1.103 Z: 6 4.582 1.558 0.339 0.338 1.000 0.600 N 1.172 6 residues pruned to eliminate duplicates Z: 7 9.352 1.741 0.494 0.649 1.000 0.833 N 1.278 Z: 7 7.187 1.743 0.902 0.484 0.833 0.500 CB 1.079 Z: 8 4.815 1.662 0.421 0.219 1.000 0.429 CB 1.072 Z: 7 5.815 1.733 0.240 0.761 0.833 0.667 O 1.052 Z: 10 11.543 1.963 0.594 0.640 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates Z: 16 17.165 1.998 0.382 0.822 0.867 0.667 CB 1.401 26 residues pruned to eliminate duplicates Z: 7 11.570 2.043 0.160 0.795 1.000 0.833 CB 1.539 7 residues pruned to eliminate duplicates Z: 6 3.412 1.892 0.610 0.250 0.600 0.400 N 1.113 6 residues pruned to eliminate duplicates Z: 6 6.963 1.941 0.455 0.666 0.800 0.400 CB 1.182 6 residues pruned to eliminate duplicates Z: 7 8.295 1.421 0.920 0.786 0.833 0.500 CA 1.158 Z: 8 3.485 1.740 -0.005 0.293 0.857 0.429 CB 1.120 Z: 7 7.314 1.907 0.086 0.673 1.000 0.500 CB 1.229 7 residues pruned to eliminate duplicates Z: 11 11.902 1.703 0.596 0.798 1.000 0.800 CB 1.066 Z: 7 5.305 1.815 0.448 0.604 0.667 0.500 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 4.721 1.592 0.197 0.379 1.000 0.500 CB 1.150 Z: 6 3.039 1.609 -0.093 0.270 1.000 0.600 CB 1.210 Z: 7 3.425 1.570 0.488 0.620 0.833 0.667 CB 0.641 6 1.615 1.357 0.411 0.299 0.600 0.600 CB 0.786 ? Z: 7 6.249 1.546 1.062 0.670 0.833 0.667 N 0.821 Z: 7 11.378 1.732 0.690 0.660 1.000 0.500 O 1.369 6 residues pruned to eliminate duplicates Z: 12 9.891 1.847 0.505 0.793 0.909 0.636 CB 0.913 13 residues pruned to eliminate duplicates Z: 10 10.343 1.766 0.437 0.769 0.889 0.667 CB 1.204 10 residues pruned to eliminate duplicates 6 0.681 1.158 0.860 0.270 0.600 0.400 CB 0.306 ? Z: 8 4.916 1.523 0.576 0.333 0.857 0.571 N 1.084 Z: 8 8.385 2.004 0.112 0.466 1.000 0.429 CB 1.472 5 residues pruned to eliminate duplicates Z: 6 4.422 1.301 1.578 0.441 0.600 0.400 O 1.045 Z: 6 2.420 1.635 0.107 0.297 0.600 0.400 CB 1.250 Z: 7 3.354 1.403 0.528 0.257 0.833 0.500 N 1.012 Z: 9 9.485 1.442 0.474 0.820 1.000 0.750 CB 1.195 7 residues pruned to eliminate duplicates Z: 7 4.097 1.554 0.270 0.471 0.833 0.333 CB 1.047 Z: 9 12.857 1.873 0.434 0.753 1.000 0.875 CB 1.351 9 residues pruned to eliminate duplicates Z: 7 4.754 1.675 0.437 0.382 1.000 0.500 CB 0.914 Z: 9 2.967 1.591 0.281 0.186 0.750 0.375 CB 1.001 Z: 6 2.554 1.381 0.615 0.616 0.800 0.600 CB 0.573 6 1.955 1.409 0.297 0.396 0.800 0.600 CB 0.667 ? 6 1.655 1.444 0.334 0.357 0.800 0.400 N 0.560 ? Z: 6 2.470 1.213 0.533 0.599 0.800 0.600 CB 0.675 Z: 7 5.835 1.742 0.756 0.368 0.667 0.167 CB 1.346 Z: 6 2.126 1.794 0.368 0.286 0.800 0.600 CB 0.616 Z: 12 5.374 1.411 0.393 0.459 0.818 0.364 O 1.050 Z: 6 2.165 1.434 -0.444 0.756 1.000 0.800 CA 0.966 Z: 6 2.139 1.601 0.255 0.316 0.600 0.400 CB 0.973 Z: 6 2.242 1.371 0.018 0.599 0.800 0.800 CB 0.817 Z: 6 5.451 1.454 0.788 0.464 0.800 0.400 CB 1.216 Z: 9 2.621 1.411 0.266 0.392 0.875 0.250 CB 0.665 Z: 16 5.945 1.467 0.750 0.230 0.800 0.600 CB 1.024 Z: 7 2.275 1.993 0.130 0.202 0.500 0.333 CB 1.175 Z: 7 2.626 1.448 0.656 0.366 0.667 0.500 CB 0.775 Z: 8 3.656 1.806 0.208 0.432 0.857 0.857 CB 0.792 8 residues pruned to eliminate duplicates Z: 7 4.380 1.788 0.178 0.337 1.000 0.167 N 1.015 Z: 10 4.274 1.585 0.221 0.441 0.667 0.444 C 1.173 Z: 9 4.452 1.702 0.506 0.603 0.750 0.625 CB 0.742 Z: 12 3.853 1.431 0.111 0.301 0.818 0.455 CB 1.115 Z: 15 7.717 1.740 0.498 0.822 0.929 0.643 CB 0.645 15 residues pruned to eliminate duplicates Z: 9 4.774 1.834 0.134 0.402 0.750 0.250 CB 1.199 Z: 10 4.156 1.713 0.085 0.303 0.889 0.444 CB 1.043 10 residues pruned to eliminate duplicates Z: 8 6.386 1.670 0.518 0.535 0.857 0.571 N 1.072 Z: 7 4.090 1.570 0.279 0.484 0.833 0.333 CB 1.014 Z: 6 5.089 1.933 0.220 0.572 0.800 0.600 N 1.125 Z: 6 6.297 1.751 0.654 0.713 0.800 0.800 CB 1.002 Z: 6 5.791 1.619 0.396 0.611 1.000 0.800 CB 1.030 Z: 6 2.790 1.456 0.197 0.499 0.800 0.600 CB 0.896 6 residues pruned to eliminate duplicates Z: 8 3.809 1.727 0.444 0.332 0.571 0.429 CB 1.214 8 1.704 1.318 -0.196 0.395 0.857 0.429 CB 0.792 ? 7 1.523 1.427 0.115 0.246 0.500 0.333 CB 1.047 ? Z: 6 3.557 1.370 0.327 0.542 1.000 0.400 O 0.840 Z: 9 4.379 1.938 0.590 0.247 0.625 0.375 N 1.075 9 residues pruned to eliminate duplicates Z: 6 3.714 1.448 0.249 0.472 0.800 0.600 CB 1.181 Z: 8 2.232 1.436 0.626 0.301 0.571 0.429 CB 0.789 Z: 8 3.466 1.636 -0.106 0.463 0.857 0.429 CB 1.085 Z: 11 14.723 2.022 0.387 0.708 0.900 0.700 CB 1.527 11 residues pruned to eliminate duplicates Z: 7 2.238 1.328 0.346 0.402 0.833 0.500 CB 0.680 7 residues pruned to eliminate duplicates 6 1.701 1.806 1.384 0.317 1.000 0.200 CB 0.216 ? Z: 6 2.455 1.197 0.947 0.305 1.000 0.600 CB 0.585 Z: 8 6.264 1.782 0.294 0.549 0.714 0.571 C 1.370 Z: 9 3.288 1.364 0.076 0.325 0.875 0.500 CB 1.098 Z: 6 4.652 1.684 0.702 0.809 0.800 0.600 CB 0.693 Z: 8 4.466 1.356 0.775 0.412 1.000 0.429 N 0.769 Z: 7 10.080 1.986 0.304 0.520 1.000 0.667 N 1.558 Z: 6 2.350 1.333 0.572 0.300 0.800 0.400 N 0.784 Z: 10 5.664 1.578 0.630 0.655 0.556 0.222 CB 1.144 10 residues pruned to eliminate duplicates Z: 6 7.582 1.686 0.290 0.713 1.000 0.800 CB 1.286 6 1.135 1.270 0.351 0.163 0.400 0.400 CA 1.116 ? Z: 6 4.309 1.159 0.476 0.654 1.000 0.800 CB 0.976 Z: 9 2.548 1.618 0.370 0.312 0.625 0.500 CB 0.801 Z: 9 8.008 2.159 0.801 0.456 0.875 0.250 CB 0.871 7 residues pruned to eliminate duplicates Z: 11 7.362 1.725 0.285 0.809 0.900 0.600 CB 0.892 11 residues pruned to eliminate duplicates Z: 6 3.576 1.749 0.365 0.432 0.600 0.400 CB 1.197 6 residues pruned to eliminate duplicates 7 0.897 1.691 0.323 0.276 0.667 0.667 N 0.316 ? Z: 6 2.162 1.249 0.562 0.557 0.800 0.800 N 0.586 Z: 9 4.209 1.450 0.321 0.293 1.000 0.500 CB 0.979 Z: 7 7.448 1.394 0.536 0.708 1.000 0.667 C 1.176 7 residues pruned to eliminate duplicates 6 1.933 1.339 0.451 0.420 0.600 0.200 CB 0.806 ? Z: 6 4.148 1.516 0.236 0.461 1.000 0.800 CB 1.031 Z: 6 3.428 1.427 0.336 0.652 0.800 0.800 CB 0.873 Z: 7 2.505 1.438 0.183 0.135 0.833 0.833 CB 1.135 Z: 8 4.421 1.659 0.574 0.513 0.714 0.571 CB 0.884 Z: 7 5.147 1.562 0.663 0.599 0.667 0.500 N 1.104 Z: 7 2.724 1.339 0.525 0.347 0.833 0.500 N 0.772 Z: 8 7.931 1.619 1.329 0.259 0.857 0.286 C 1.221 Z: 6 2.926 1.306 0.122 0.521 1.000 0.400 CB 0.875 Z: 6 7.037 1.633 0.756 0.559 0.800 0.600 N 1.296 Z: 7 2.502 1.101 0.399 0.691 0.833 0.667 O 0.668 6 1.566 1.115 0.352 0.281 0.800 0.400 N 0.743 ? Z: 7 3.289 1.479 0.381 0.418 0.667 0.667 O 1.074 Z: 7 3.682 1.469 0.628 0.712 0.833 0.667 CB 0.622 7 residues pruned to eliminate duplicates Z: 6 3.894 1.315 0.489 0.791 0.800 0.600 N 0.862 Z: 6 2.757 1.212 0.475 0.573 0.800 0.400 N 0.804 Z: 10 2.510 1.560 0.085 0.363 0.667 0.333 CB 0.859 Z: 7 2.690 1.350 0.461 0.363 0.833 0.333 N 0.774 Z: 8 3.227 1.433 0.377 0.256 0.857 0.286 CB 0.954 Z: 11 3.853 1.267 0.619 0.309 0.800 0.400 N 0.917 Z: 7 3.458 1.581 0.382 0.190 0.667 0.500 O 1.403 Z: 6 2.808 1.488 0.387 0.328 0.800 0.400 CB 0.919 Z: 7 2.497 1.295 0.719 0.315 0.833 0.667 CB 0.674 Z: 10 2.940 1.606 0.319 0.364 0.889 0.222 CB 0.603 10 residues pruned to eliminate duplicates Z: 10 4.824 1.567 0.463 0.428 0.667 0.222 CB 1.133 Z: 7 4.316 0.962 0.766 0.715 1.000 0.833 CA 0.853 Z: 7 2.559 1.137 0.401 0.424 0.833 0.833 CB 0.852 Z: 7 7.010 1.602 0.718 0.415 1.000 0.500 N 1.136 Z: 7 2.355 1.479 0.188 0.406 0.667 0.500 CB 0.906 Z: 6 2.954 1.322 0.541 0.444 0.800 0.600 CB 0.859 Z: 9 3.358 1.521 0.154 0.368 0.750 0.500 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 3.394 1.230 0.604 0.357 0.833 0.500 N 0.984 Z: 8 3.294 1.218 0.436 0.363 0.857 0.429 O 0.963 Z: 7 4.633 1.599 0.835 0.239 0.667 0.500 CA 1.309 Z: 8 11.151 1.948 0.278 0.706 1.000 0.857 CB 1.403 Z: 10 3.627 1.660 -0.163 0.438 0.889 0.333 CB 1.043 Z: 6 4.280 1.277 0.365 0.512 1.000 0.800 N 1.085 Z: 6 4.575 1.583 0.220 0.448 1.000 0.400 CB 1.118 Z: 8 2.610 1.498 0.579 0.233 0.857 0.286 CB 0.664 7 residues pruned to eliminate duplicates Z: 8 3.075 1.504 0.198 0.339 1.000 0.714 N 0.769 Z: 6 2.212 1.374 -0.049 0.382 1.000 0.400 CB 0.858 Using tripeptides from previous cycle as seeds Z: 10 2.776 1.508 0.320 0.382 0.778 0.333 CB 0.678 Z: 6 5.881 1.614 0.389 0.743 1.000 0.800 CB 0.944 Z: 9 6.994 1.392 0.409 0.874 1.000 0.750 CB 0.917 7 residues pruned to eliminate duplicates Z: 6 5.868 1.497 0.595 0.733 1.000 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 3.804 1.732 0.127 0.612 0.833 0.667 CB 0.858 Z: 9 14.049 1.883 0.399 0.859 1.000 0.875 CB 1.388 7 residues pruned to eliminate duplicates Z: 7 10.941 2.013 0.405 0.805 1.000 0.833 CB 1.210 7 residues pruned to eliminate duplicates Z: 8 10.984 1.839 0.240 0.864 1.000 0.571 N 1.335 8 residues pruned to eliminate duplicates Z: 8 11.170 1.844 0.367 0.822 1.000 0.714 CB 1.267 8 residues pruned to eliminate duplicates Z: 8 9.249 1.838 0.416 0.669 1.000 0.857 N 1.149 8 residues pruned to eliminate duplicates Z: 10 9.740 1.812 0.369 0.678 0.889 0.889 N 1.251 10 residues pruned to eliminate duplicates Z: 6 3.985 1.407 0.789 0.581 0.800 0.400 N 0.819 Z: 6 6.466 1.676 0.617 0.460 0.800 0.200 N 1.390 Z: 6 3.762 1.636 0.328 0.418 1.000 0.400 CB 0.844 7 residues pruned to eliminate duplicates Z: 7 5.968 1.620 0.342 0.440 1.000 0.833 O 1.193 5 residues pruned to eliminate duplicates Z: 8 2.823 1.191 0.545 0.285 0.857 0.286 N 0.862 Z: 6 3.708 1.979 0.001 0.292 0.800 0.000 CB 1.322 6 residues pruned to eliminate duplicates Z: 8 12.857 2.187 0.517 0.688 1.000 0.714 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 2.483 1.507 0.101 0.704 0.600 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 7 4.025 1.696 -0.121 0.635 0.833 0.500 CB 1.164 6 residues pruned to eliminate duplicates Z: 9 3.805 1.584 -0.123 0.505 0.875 0.375 N 1.101 6 residues pruned to eliminate duplicates Z: 6 4.736 1.503 0.222 0.428 1.000 0.600 O 1.242 Z: 7 4.614 1.490 0.993 0.340 0.833 0.333 N 0.905 6 residues pruned to eliminate duplicates Z: 8 8.513 1.400 1.063 0.607 0.857 0.429 N 1.174 Z: 6 4.222 1.587 0.612 0.504 1.000 0.400 CB 0.735 6 residues pruned to eliminate duplicates Z: 7 5.279 1.846 0.586 0.243 0.833 0.167 CB 1.189 5 residues pruned to eliminate duplicates Z: 7 4.744 1.834 0.421 0.229 0.833 0.333 N 1.224 7 residues pruned to eliminate duplicates Z: 9 3.449 1.678 0.078 0.312 0.750 0.375 N 1.107 19 residues pruned to eliminate duplicates Z: 9 7.046 1.456 0.409 0.591 1.000 0.875 CB 1.113 Z: 7 8.566 1.509 0.415 0.759 1.000 0.667 N 1.301 9 residues pruned to eliminate duplicates Z: 7 4.738 1.585 0.161 0.769 0.833 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 6 5.361 1.640 0.285 0.664 0.800 0.800 CB 1.221 6 residues pruned to eliminate duplicates Z: 9 8.957 1.408 0.566 0.750 1.000 0.750 N 1.149 7 residues pruned to eliminate duplicates Z: 7 4.638 1.761 0.325 0.488 0.833 0.500 CB 0.986 6 1.942 1.194 1.244 0.569 0.800 0.400 O 0.379 ? Z: 6 2.788 1.713 -0.085 0.605 0.800 0.200 N 0.900 Z: 7 5.209 1.943 0.021 0.621 0.833 0.833 CB 1.148 6 residues pruned to eliminate duplicates Z: 7 5.092 1.891 0.232 0.556 0.667 0.500 CB 1.267 7 residues pruned to eliminate duplicates Z: 10 10.713 1.776 0.367 0.774 0.889 0.444 N 1.300 16 residues pruned to eliminate duplicates Z: 10 5.803 1.654 0.538 0.688 0.556 0.333 CB 1.152 10 residues pruned to eliminate duplicates Z: 20 7.258 1.591 0.201 0.436 0.789 0.368 CB 1.179 13 residues pruned to eliminate duplicates Z: 12 10.636 1.768 0.389 0.667 0.818 0.364 N 1.367 12 residues pruned to eliminate duplicates Z: 12 12.021 1.849 0.291 0.714 1.000 0.545 N 1.251 18 residues pruned to eliminate duplicates Z: 6 3.359 1.771 0.612 0.365 0.600 0.600 O 1.013 Z: 7 10.083 1.975 0.727 0.501 0.833 0.333 N 1.447 4 residues pruned to eliminate duplicates Z: 7 3.731 1.398 0.675 0.543 0.667 0.333 O 0.935 7 residues pruned to eliminate duplicates Z: 7 4.273 1.254 0.348 0.549 1.000 0.667 N 0.984 7 residues pruned to eliminate duplicates Z: 6 6.650 1.704 0.567 0.432 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 5.689 1.869 0.096 0.379 1.000 0.857 CB 1.195 10 residues pruned to eliminate duplicates Z: 6 4.648 1.587 0.821 0.420 0.800 0.200 O 0.977 6 1.786 1.282 0.603 0.310 0.600 0.400 O 0.800 ? Z: 6 3.195 1.503 0.308 0.499 0.800 0.400 CB 0.909 5 residues pruned to eliminate duplicates Z: 10 23.200 2.169 0.598 0.728 1.000 1.000 CA 1.817 10 residues pruned to eliminate duplicates Z: 15 12.200 2.087 0.426 0.492 0.786 0.429 CB 1.406 15 residues pruned to eliminate duplicates Z: 12 14.978 2.248 0.337 0.558 0.909 0.455 CB 1.562 12 residues pruned to eliminate duplicates Z: 11 15.288 2.296 0.340 0.587 0.900 0.500 N 1.605 11 residues pruned to eliminate duplicates Z: 13 15.199 2.247 0.692 0.593 0.833 0.500 CB 1.268 20 residues pruned to eliminate duplicates Z: 10 18.922 2.425 0.266 0.678 1.000 0.556 CB 1.744 10 residues pruned to eliminate duplicates Z: 12 19.635 2.326 0.631 0.639 0.909 0.364 CB 1.507 12 residues pruned to eliminate duplicates Z: 12 21.155 2.326 0.831 0.580 0.909 0.364 CB 1.525 12 residues pruned to eliminate duplicates Z: 11 15.541 2.325 0.768 0.519 0.800 0.400 CB 1.467 11 residues pruned to eliminate duplicates Z: 14 15.480 2.119 0.767 0.618 0.846 0.462 CB 1.212 14 residues pruned to eliminate duplicates Z: 7 6.598 2.046 0.871 0.614 0.833 0.667 CB 0.758 7 residues pruned to eliminate duplicates Z: 7 3.404 1.884 1.042 0.103 0.667 0.167 CB 0.899 Z: 10 10.448 1.786 0.112 0.826 1.000 0.778 N 1.322 15 residues pruned to eliminate duplicates Z: 9 7.796 1.735 0.187 0.734 0.875 0.750 N 1.239 9 residues pruned to eliminate duplicates Z: 11 8.180 2.014 0.092 0.504 0.900 0.600 N 1.302 16 residues pruned to eliminate duplicates Z: 9 8.700 1.790 0.050 0.767 1.000 0.625 N 1.291 9 residues pruned to eliminate duplicates Z: 6 3.118 1.982 -0.093 0.442 0.600 0.400 N 1.372 6 residues pruned to eliminate duplicates Z: 10 5.689 1.821 0.316 0.416 0.889 0.556 CB 0.972 8 residues pruned to eliminate duplicates Z: 6 4.298 1.863 0.230 0.616 0.800 0.800 N 0.940 6 residues pruned to eliminate duplicates Z: 19 9.923 1.792 0.451 0.301 0.833 0.222 CB 1.348 19 residues pruned to eliminate duplicates Z: 9 3.841 1.671 0.269 0.269 0.750 0.375 O 1.111 9 residues pruned to eliminate duplicates Z: 10 4.018 1.689 0.379 0.234 0.778 0.444 CB 1.008 6 residues pruned to eliminate duplicates Z: 6 3.880 1.362 0.799 0.337 0.800 0.200 N 1.058 Z: 6 5.658 1.491 0.563 0.622 0.800 0.200 CA 1.211 Z: 6 4.661 1.470 0.076 0.646 1.000 0.400 N 1.150 6 residues pruned to eliminate duplicates Z: 10 5.921 1.452 0.726 0.428 0.889 0.556 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 8.390 1.563 0.227 0.762 0.889 0.778 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 9.442 1.540 0.349 0.728 1.000 0.727 N 1.116 12 residues pruned to eliminate duplicates Z: 9 7.173 1.491 0.452 0.568 0.875 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 12 11.617 1.572 0.539 0.707 1.000 0.636 CB 1.199 14 residues pruned to eliminate duplicates Z: 9 9.385 1.423 0.794 0.741 1.000 0.750 N 1.047 9 residues pruned to eliminate duplicates Z: 7 10.572 1.785 0.767 0.626 1.000 0.667 N 1.215 7 residues pruned to eliminate duplicates Z: 7 7.252 1.571 0.231 0.730 1.000 0.667 N 1.245 7 residues pruned to eliminate duplicates Z: 7 4.373 1.977 0.178 0.491 0.667 0.333 CB 1.160 Z: 6 6.755 2.010 0.227 0.492 0.800 0.600 N 1.543 7 residues pruned to eliminate duplicates Z: 6 5.586 1.961 0.124 0.617 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 9 3.966 1.293 0.420 0.517 0.875 0.500 O 0.858 Z: 9 3.460 1.397 0.097 0.697 1.000 0.500 CB 0.667 7 residues pruned to eliminate duplicates Z: 6 5.361 1.503 0.309 0.709 1.000 0.600 N 1.008 6 residues pruned to eliminate duplicates Z: 14 5.145 1.711 0.289 0.360 0.769 0.385 CB 0.978 25 residues pruned to eliminate duplicates Z: 8 6.198 1.720 0.223 0.473 1.000 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 10 5.368 1.751 0.468 0.240 0.889 0.444 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 11.885 2.010 0.215 0.721 1.000 0.429 CB 1.506 8 residues pruned to eliminate duplicates Z: 7 13.168 1.953 0.370 0.828 1.000 0.500 O 1.513 7 residues pruned to eliminate duplicates Z: 7 12.631 2.078 0.572 0.706 1.000 0.333 CB 1.309 7 residues pruned to eliminate duplicates Z: 6 9.811 2.095 0.207 0.803 1.000 0.400 N 1.332 7 residues pruned to eliminate duplicates Z: 7 9.358 1.907 0.310 0.857 0.833 0.833 CB 1.353 7 residues pruned to eliminate duplicates Z: 9 8.677 1.823 0.259 0.632 0.875 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 6.270 1.871 0.395 0.293 0.778 0.222 N 1.298 Z: 11 10.187 1.930 0.595 0.739 0.800 0.500 CB 1.057 22 residues pruned to eliminate duplicates Z: 12 13.940 1.967 0.245 0.740 0.909 0.455 CB 1.523 12 residues pruned to eliminate duplicates Z: 12 11.479 2.062 0.251 0.596 0.909 0.545 CB 1.347 12 residues pruned to eliminate duplicates Z: 14 12.469 2.002 0.525 0.560 0.846 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 11 8.658 2.060 0.305 0.559 0.700 0.500 CB 1.374 11 residues pruned to eliminate duplicates Z: 8 16.222 2.373 0.311 0.753 1.000 0.571 N 1.573 8 residues pruned to eliminate duplicates Z: 10 11.057 2.077 0.447 0.632 0.778 0.667 N 1.392 10 residues pruned to eliminate duplicates Z: 15 12.055 1.960 0.496 0.546 0.786 0.429 N 1.337 15 residues pruned to eliminate duplicates Z: 15 14.324 2.030 0.607 0.610 0.857 0.286 N 1.234 17 residues pruned to eliminate duplicates Z: 17 19.346 2.016 0.677 0.763 0.812 0.688 CB 1.393 19 residues pruned to eliminate duplicates Z: 16 20.494 2.083 0.722 0.771 0.800 0.667 CB 1.451 17 residues pruned to eliminate duplicates Z: 8 7.231 1.688 0.464 0.710 1.000 0.571 CB 0.913 8 residues pruned to eliminate duplicates Z: 6 5.123 1.794 0.308 0.508 1.000 0.400 CB 0.969 Z: 9 5.855 1.505 0.540 0.716 0.875 0.750 CB 0.839 9 residues pruned to eliminate duplicates Z: 7 4.655 1.698 0.436 0.547 0.833 0.500 CB 0.893 12 residues pruned to eliminate duplicates Z: 9 5.070 1.654 0.492 0.617 0.875 0.375 CB 0.743 9 residues pruned to eliminate duplicates Z: 8 5.594 1.774 0.281 0.538 0.714 0.286 N 1.254 8 residues pruned to eliminate duplicates Z: 8 2.126 1.679 0.332 0.199 0.429 0.143 CB 1.199 8 residues pruned to eliminate duplicates Z: 10 9.184 1.847 0.195 0.721 0.889 0.556 N 1.278 10 residues pruned to eliminate duplicates Z: 8 11.263 1.844 0.645 0.696 0.857 0.857 CB 1.369 9 residues pruned to eliminate duplicates Z: 9 14.327 1.866 0.744 0.831 0.875 0.500 N 1.337 9 residues pruned to eliminate duplicates Z: 7 9.281 1.774 0.730 0.571 1.000 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 7 3.626 1.482 0.679 0.386 0.667 0.333 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 5.296 1.681 0.858 0.344 0.750 0.250 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 6.873 1.589 1.061 0.543 0.800 0.200 N 1.124 6 residues pruned to eliminate duplicates Z: 8 6.524 1.632 0.714 0.426 1.000 0.143 CB 0.953 Z: 7 7.656 1.542 0.687 0.846 1.000 0.500 CB 0.893 7 residues pruned to eliminate duplicates Z: 11 15.171 1.849 0.729 0.848 1.000 0.900 CB 1.113 19 residues pruned to eliminate duplicates Z: 12 14.857 1.790 0.617 0.823 1.000 0.909 CB 1.170 11 residues pruned to eliminate duplicates Z: 11 12.090 1.918 0.752 0.698 0.800 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 10.465 2.200 0.259 0.763 0.857 0.714 CB 1.319 8 residues pruned to eliminate duplicates Z: 10 7.378 1.996 -0.064 0.630 1.000 0.556 CB 1.165 10 residues pruned to eliminate duplicates Z: 9 4.708 1.822 0.436 0.528 0.625 0.250 N 0.990 9 residues pruned to eliminate duplicates Z: 8 11.929 2.227 0.518 0.561 1.000 0.429 CB 1.257 9 residues pruned to eliminate duplicates Z: 8 16.920 2.110 0.664 0.758 1.000 0.857 CB 1.448 9 residues pruned to eliminate duplicates Z: 7 14.433 2.175 0.600 0.746 1.000 0.833 CA 1.359 7 residues pruned to eliminate duplicates Z: 8 8.589 2.126 -0.006 0.757 1.000 0.429 CB 1.222 8 residues pruned to eliminate duplicates Z: 9 9.521 2.074 0.400 0.592 0.875 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 10 9.935 2.023 0.374 0.584 0.778 0.444 CB 1.413 10 residues pruned to eliminate duplicates Z: 11 9.589 1.940 0.500 0.538 0.800 0.400 CB 1.254 11 residues pruned to eliminate duplicates Z: 11 9.379 1.937 0.445 0.493 0.800 0.500 CB 1.334 11 residues pruned to eliminate duplicates Z: 7 7.053 1.988 0.228 0.590 1.000 0.333 N 1.082 7 residues pruned to eliminate duplicates Z: 8 8.576 1.889 0.184 0.722 1.000 0.571 N 1.187 8 residues pruned to eliminate duplicates Z: 11 8.797 1.993 0.527 0.512 0.800 0.400 N 1.129 11 residues pruned to eliminate duplicates Z: 10 12.895 1.965 0.699 0.615 0.889 0.556 N 1.300 10 residues pruned to eliminate duplicates Z: 12 10.776 1.904 0.477 0.481 0.909 0.364 N 1.295 12 residues pruned to eliminate duplicates Z: 8 5.665 1.893 0.513 0.259 0.857 0.286 N 1.149 8 residues pruned to eliminate duplicates Z: 11 12.285 2.057 0.375 0.728 0.900 0.600 N 1.242 11 residues pruned to eliminate duplicates Z: 12 7.354 1.802 0.461 0.445 0.818 0.364 N 1.089 8 residues pruned to eliminate duplicates Z: 11 12.160 1.957 0.311 0.855 0.900 0.800 N 1.229 11 residues pruned to eliminate duplicates Z: 11 9.612 1.883 0.292 0.690 0.900 0.800 CB 1.167 12 residues pruned to eliminate duplicates Z: 16 14.148 1.730 0.495 0.820 1.000 0.667 CB 1.070 14 residues pruned to eliminate duplicates 354 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 12 D: 6 E: 11 F: 7 G: 6 H: 6 I: 7 J: 6 K: 7 L: 6 M: 8 N: 8 O: 9 P: 6 Q: 8 R: 8 S: 7 T: 7 U: 10 V: 9 W: 12 X: 9 Y: 7 Z: 8 Z: 7 Z: 14 Z: 15 Z: 11 Z: 12 Z: 6 Z: 15 Z: 7 Z: 17 Z: 10 Z: 13 Z: 8 Z: 16 CC for partial structure against native data = 9.74 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.503, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6541 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1068 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.444 2.153 -0.052 0.566 0.800 0.400 CB 0.885 B: 6 6.206 1.879 0.316 0.568 0.800 0.600 C 1.313 C: 11 12.641 1.857 0.222 0.751 1.000 0.900 CA 1.408 6 residues pruned to eliminate duplicates D: 9 10.323 2.003 0.445 0.482 1.000 0.750 CB 1.284 E: 9 7.774 1.799 0.046 0.531 1.000 0.625 CB 1.416 F: 9 8.994 2.089 0.375 0.699 0.750 0.500 CB 1.231 G: 8 6.752 1.989 0.222 0.429 0.714 0.571 CB 1.582 H: 9 10.747 2.058 0.278 0.597 1.000 0.625 N 1.317 I: 6 4.666 1.551 0.532 0.720 1.000 0.600 CB 0.720 J: 8 13.076 2.133 0.190 0.845 1.000 0.857 CB 1.447 K: 10 11.627 1.974 0.183 0.794 0.889 0.889 N 1.443 10 residues pruned to eliminate duplicates L: 6 6.273 1.972 0.698 0.555 0.800 0.600 CB 0.992 M: 6 8.715 2.135 -0.060 0.809 1.000 0.800 N 1.483 6 residues pruned to eliminate duplicates N: 8 6.909 1.660 0.140 0.735 1.000 0.571 CB 1.117 O: 12 11.628 1.876 0.347 0.880 0.909 0.818 CB 1.106 9 residues pruned to eliminate duplicates P: 7 4.691 1.634 0.658 0.332 0.833 0.500 CB 1.020 Q: 7 5.428 1.932 -0.064 0.751 1.000 0.500 CB 0.979 R: 6 2.320 1.609 -0.067 0.298 0.800 0.600 N 1.082 S: 7 5.898 1.919 0.602 0.500 0.667 0.500 CB 1.175 7 residues pruned to eliminate duplicates T: 7 6.885 1.911 0.108 0.796 1.000 0.667 CB 1.025 U: 6 3.807 1.825 -0.183 0.496 0.800 0.600 CB 1.434 V: 9 16.203 1.945 0.577 0.858 1.000 0.750 N 1.375 8 residues pruned to eliminate duplicates W: 13 5.183 1.587 0.184 0.398 0.750 0.667 O 1.182 X: 9 11.544 1.925 0.283 0.825 1.000 0.625 CB 1.247 9 residues pruned to eliminate duplicates Y: 7 3.085 1.901 -0.154 0.333 1.000 0.667 CB 0.941 Z: 6 5.207 1.715 0.555 0.811 1.000 0.800 N 0.666 Z: 6 4.158 1.724 0.322 0.309 0.800 0.400 N 1.260 6 1.515 1.400 0.688 0.103 0.800 0.400 N 0.594 ? Z: 6 2.671 1.901 0.294 0.648 0.800 0.600 CB 0.529 Z: 6 4.636 1.766 0.273 0.614 0.800 0.600 CA 1.035 Z: 6 5.549 1.850 0.347 0.664 0.800 0.800 CB 1.070 Z: 7 6.677 1.943 0.328 0.331 0.833 0.333 CB 1.525 Z: 11 8.141 1.894 0.578 0.734 0.800 0.600 CB 0.872 10 residues pruned to eliminate duplicates Z: 9 6.816 1.912 0.331 0.434 0.750 0.625 CB 1.352 9 residues pruned to eliminate duplicates Z: 8 10.127 1.994 0.468 0.651 0.857 0.571 CA 1.326 Z: 11 13.134 1.821 0.448 0.849 1.000 0.800 CB 1.167 11 residues pruned to eliminate duplicates Z: 10 11.254 1.780 0.165 0.856 1.000 1.000 CB 1.334 10 residues pruned to eliminate duplicates Z: 11 6.512 1.890 0.292 0.509 0.600 0.300 N 1.392 11 residues pruned to eliminate duplicates Z: 9 3.298 1.684 0.211 0.441 0.750 0.500 CB 0.810 Z: 6 4.657 1.675 -0.130 0.584 1.000 0.600 N 1.319 Z: 9 2.759 1.603 0.287 0.432 0.750 0.500 CB 0.677 8 residues pruned to eliminate duplicates Z: 7 3.740 1.432 0.140 0.597 0.833 0.833 O 1.022 Z: 11 6.380 1.823 0.203 0.471 0.800 0.300 CB 1.185 Z: 7 8.669 1.722 0.298 0.798 1.000 0.833 CB 1.220 7 residues pruned to eliminate duplicates Z: 7 6.698 1.784 0.220 0.571 0.833 0.167 N 1.408 Z: 9 8.171 1.852 0.282 0.864 1.000 0.875 CB 0.892 7 residues pruned to eliminate duplicates Z: 7 2.609 1.689 1.002 0.467 0.833 0.500 CB 0.391 Z: 7 4.513 1.793 0.245 0.502 0.833 0.667 CB 0.989 Z: 9 13.912 2.111 0.293 0.656 1.000 0.625 N 1.559 9 residues pruned to eliminate duplicates Z: 6 4.342 1.991 0.346 0.554 0.600 0.600 N 1.146 6 residues pruned to eliminate duplicates Z: 7 11.370 1.809 0.727 0.820 0.833 0.667 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 2.660 1.428 0.244 0.281 0.800 0.400 O 1.071 Z: 6 3.452 1.597 -0.259 0.821 1.000 0.800 N 0.987 Z: 8 2.291 1.349 0.609 0.278 0.571 0.286 CB 0.898 6 1.330 1.348 0.278 0.295 0.600 0.400 N 0.723 ? Z: 7 8.535 1.915 0.139 0.823 1.000 0.833 O 1.207 6 residues pruned to eliminate duplicates Z: 6 4.782 1.463 0.507 0.567 0.800 0.600 N 1.136 7 1.845 1.569 0.584 0.247 0.500 0.333 CB 0.811 ? Z: 8 3.282 1.495 0.677 0.441 0.714 0.429 N 0.736 Z: 8 4.925 1.637 0.090 0.578 0.857 0.857 CB 1.128 8 residues pruned to eliminate duplicates Z: 8 5.696 1.493 0.741 0.418 0.857 0.429 CB 1.053 6 residues pruned to eliminate duplicates Z: 8 4.679 1.598 -0.046 0.806 0.857 0.714 CB 1.036 Z: 7 2.955 1.521 0.268 0.378 0.667 0.500 CB 1.069 Z: 8 3.205 1.438 0.495 0.350 0.857 0.429 CB 0.774 Z: 10 7.084 1.765 0.240 0.708 0.889 0.444 CB 1.005 Z: 9 6.021 1.716 0.142 0.509 0.750 0.375 CB 1.435 9 residues pruned to eliminate duplicates Z: 6 2.921 1.355 0.319 0.592 0.800 0.600 CB 0.837 Z: 6 3.088 1.214 0.793 0.467 0.800 0.400 N 0.820 6 1.388 1.487 0.527 0.145 0.400 0.400 N 1.060 ? Z: 11 9.892 1.504 0.204 0.809 1.000 1.000 CA 1.320 Z: 6 6.002 2.010 0.129 0.492 1.000 0.800 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 7.196 1.579 0.628 0.845 0.800 0.800 O 1.163 Z: 13 4.869 1.622 0.372 0.266 0.750 0.333 N 1.100 Z: 7 3.222 1.354 0.294 0.418 0.833 0.500 N 0.981 Z: 10 3.680 1.563 0.306 0.301 0.778 0.444 CB 0.964 Z: 7 2.060 1.463 0.082 0.391 0.833 0.500 CB 0.715 6 residues pruned to eliminate duplicates Z: 10 8.747 1.410 0.789 0.615 0.889 0.667 O 1.166 Z: 11 5.156 1.859 0.301 0.489 0.700 0.400 CB 0.975 11 residues pruned to eliminate duplicates Z: 6 4.973 1.760 0.118 0.547 1.000 0.600 O 1.080 Z: 11 6.900 1.516 0.404 0.412 0.900 0.400 O 1.249 Z: 8 2.021 1.222 0.071 0.345 0.714 0.571 CB 0.967 Z: 6 5.827 1.603 -0.058 0.719 1.000 0.800 O 1.415 5 residues pruned to eliminate duplicates Z: 13 4.167 1.508 0.332 0.566 0.667 0.500 N 0.843 13 residues pruned to eliminate duplicates Z: 6 5.118 1.676 0.283 0.687 0.800 0.800 CB 1.121 6 1.237 1.257 0.379 0.297 0.400 0.400 C 1.001 ? Z: 6 5.150 1.401 0.342 0.537 1.000 0.600 C 1.182 Z: 6 2.953 1.669 0.390 0.476 0.600 0.600 CB 0.972 7 0.631 1.245 0.531 0.171 0.667 0.167 N 0.302 ? Z: 6 3.519 1.367 0.878 0.525 1.000 0.800 CB 0.598 Z: 10 7.263 1.639 0.459 0.602 0.778 0.444 N 1.181 Z: 6 2.068 1.272 0.204 0.582 0.800 0.600 CB 0.698 Z: 11 3.235 1.639 0.098 0.196 0.700 0.300 CB 1.168 11 residues pruned to eliminate duplicates Z: 6 4.104 1.911 0.372 0.813 0.600 0.600 N 0.889 Z: 15 3.996 1.493 0.181 0.213 0.786 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 6 7.357 1.737 0.715 0.526 1.000 0.600 N 1.076 6 residues pruned to eliminate duplicates Z: 6 7.100 2.235 -0.186 0.814 1.000 1.000 CB 1.329 6 residues pruned to eliminate duplicates Z: 11 3.602 1.584 0.226 0.199 0.800 0.400 N 1.049 4 residues pruned to eliminate duplicates Z: 7 3.309 1.530 -0.025 0.635 0.833 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 10 3.849 1.521 0.228 0.489 0.778 0.667 N 0.893 9 residues pruned to eliminate duplicates Z: 9 2.958 1.418 0.776 0.307 0.750 0.625 CB 0.686 Z: 8 6.849 1.676 0.200 0.481 0.857 0.714 O 1.530 6 residues pruned to eliminate duplicates 6 1.356 1.566 0.001 0.388 0.600 0.400 CB 0.725 ? Z: 11 7.498 1.708 0.161 0.537 0.800 0.700 CB 1.441 11 residues pruned to eliminate duplicates Z: 9 3.238 1.701 0.754 0.228 0.625 0.375 CB 0.844 Z: 6 2.338 1.170 0.206 0.634 1.000 0.600 CB 0.653 Z: 8 10.624 1.531 0.811 0.812 0.857 0.714 CB 1.287 Z: 6 2.481 1.046 1.015 0.743 0.800 0.400 CB 0.530 Z: 9 8.541 1.792 0.597 0.584 1.000 0.500 CB 0.973 14 residues pruned to eliminate duplicates Z: 6 3.120 1.445 0.884 0.295 0.600 0.400 C 1.075 Z: 7 2.523 1.442 0.395 0.346 0.667 0.500 CB 0.908 Z: 6 3.679 1.930 0.495 0.356 0.600 0.400 CB 1.109 Z: 6 2.786 1.489 0.092 0.492 0.800 0.600 CB 0.965 Z: 7 4.499 1.536 0.455 0.644 0.833 0.667 CB 0.862 7 residues pruned to eliminate duplicates Z: 6 3.618 1.604 0.552 0.592 0.600 0.400 N 0.992 Z: 6 3.113 1.353 0.658 0.596 0.600 0.600 O 0.944 Z: 7 4.259 1.561 0.390 0.529 0.667 0.500 N 1.168 Z: 6 3.949 1.643 0.271 0.476 0.800 0.400 CB 1.084 Z: 7 5.232 1.187 1.000 0.755 1.000 0.333 CB 0.717 Z: 8 2.160 1.525 0.091 0.461 0.857 0.286 CB 0.596 6 residues pruned to eliminate duplicates Z: 7 5.481 1.720 0.108 0.744 0.833 0.667 CB 1.132 Z: 7 4.746 1.519 0.245 0.462 1.000 0.500 CB 1.065 Z: 9 2.917 1.476 0.631 0.286 0.750 0.500 CB 0.727 9 residues pruned to eliminate duplicates Z: 6 3.564 1.457 0.415 0.341 0.800 0.400 CA 1.149 Z: 6 2.528 1.293 0.455 0.617 0.800 0.800 N 0.672 Z: 8 2.387 1.178 0.636 0.334 0.714 0.429 O 0.786 Z: 13 8.408 1.521 0.524 0.587 0.833 0.417 CB 1.156 18 residues pruned to eliminate duplicates Z: 6 7.667 1.787 0.559 0.756 1.000 0.800 CB 0.980 6 residues pruned to eliminate duplicates 9 1.938 1.268 0.045 0.332 0.750 0.375 CB 0.829 ? 6 1.403 1.139 0.069 0.298 0.800 0.400 O 0.807 ? Z: 8 2.196 1.550 0.024 0.275 0.714 0.286 N 0.945 Z: 8 2.971 1.466 0.346 0.211 0.714 0.571 CB 1.121 6 1.326 1.153 0.288 0.802 0.800 0.600 N 0.383 ? 7 1.672 1.699 0.013 0.095 0.667 0.500 CB 0.999 ? Z: 7 3.232 1.745 0.180 0.334 0.833 0.500 CB 0.922 7 residues pruned to eliminate duplicates Z: 12 3.151 1.729 0.074 0.295 0.727 0.545 CB 0.885 Z: 6 2.003 1.464 0.075 0.299 0.600 0.400 C 1.187 Z: 6 8.992 2.050 0.253 0.525 1.000 0.600 N 1.528 7 residues pruned to eliminate duplicates Z: 13 6.567 1.972 0.135 0.385 0.833 0.417 N 1.148 13 residues pruned to eliminate duplicates 6 1.547 1.226 0.666 0.291 0.600 0.400 CB 0.714 ? Z: 8 3.043 1.291 0.675 0.440 0.857 0.714 CB 0.660 6 1.696 1.304 0.180 0.308 0.600 0.400 O 1.017 ? Z: 9 3.388 1.337 0.340 0.463 0.875 0.375 CB 0.793 Z: 8 4.427 1.498 0.616 0.337 0.714 0.571 CA 1.157 Z: 9 9.446 1.906 0.760 0.576 1.000 0.750 CB 0.925 8 residues pruned to eliminate duplicates Z: 10 3.982 1.513 0.533 0.454 0.667 0.222 CB 0.900 Z: 8 2.954 1.231 0.466 0.367 0.714 0.429 N 0.998 Z: 12 5.903 1.768 0.447 0.564 0.909 0.545 CB 0.719 11 residues pruned to eliminate duplicates Z: 7 9.174 1.521 0.565 0.842 1.000 0.833 N 1.173 6 residues pruned to eliminate duplicates Z: 13 5.017 1.574 0.168 0.328 0.833 0.250 CB 1.142 Z: 7 6.319 1.612 0.439 0.330 1.000 0.333 CB 1.340 Z: 8 4.294 1.898 0.384 0.322 0.714 0.286 CB 1.052 6 1.403 1.301 0.432 0.332 0.600 0.400 CB 0.674 ? Z: 7 2.993 1.342 0.012 0.546 1.000 0.500 CB 0.860 Z: 6 2.342 1.586 0.359 0.468 0.600 0.600 CB 0.836 6 residues pruned to eliminate duplicates Z: 7 3.569 1.429 0.353 0.389 1.000 0.333 CB 0.848 6 0.921 1.219 0.098 0.351 1.000 0.600 CB 0.362 ? Z: 6 2.085 1.299 0.088 0.320 0.800 0.600 C 1.006 Z: 7 3.746 1.877 0.211 0.474 0.667 0.667 CB 1.036 Z: 13 9.164 1.556 0.342 0.702 0.917 0.667 CB 1.150 12 residues pruned to eliminate duplicates Z: 9 4.013 1.587 0.508 0.255 0.625 0.250 CB 1.257 5 residues pruned to eliminate duplicates Z: 6 2.656 1.488 0.581 0.287 0.600 0.400 N 1.069 6 1.311 1.239 0.359 0.484 1.000 1.000 CB 0.354 ? 8 1.470 1.359 0.212 0.213 0.571 0.286 CB 0.828 ? Z: 6 2.444 1.412 0.441 0.309 0.600 0.400 CB 1.107 Z: 8 2.869 1.286 0.772 0.358 0.571 0.571 CB 0.970 Z: 10 3.995 1.611 0.759 0.162 0.667 0.444 CB 1.065 9 residues pruned to eliminate duplicates 6 1.312 1.128 0.345 0.527 0.800 0.600 N 0.470 ? 7 1.396 1.161 0.739 0.229 0.500 0.167 O 0.774 ? Z: 7 2.934 1.124 0.336 0.668 0.833 0.500 C 0.820 6 1.370 1.086 0.432 0.302 0.600 0.400 CB 0.819 ? Z: 10 5.403 1.926 0.226 0.221 0.889 0.444 CB 1.191 Z: 10 2.346 1.366 0.261 0.161 0.778 0.444 CB 0.883 Z: 7 6.506 1.733 0.677 0.158 1.000 0.333 CA 1.388 Z: 9 3.661 1.397 0.397 0.387 0.875 0.250 N 0.855 7 1.663 1.296 0.302 0.248 0.667 0.500 O 0.807 ? Using tripeptides from previous cycle as seeds Z: 6 4.689 1.814 0.515 0.340 0.800 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 12 6.724 1.870 0.302 0.461 0.818 0.455 CB 1.059 12 residues pruned to eliminate duplicates Z: 6 3.222 1.439 0.521 0.383 1.000 0.600 CB 0.745 7 residues pruned to eliminate duplicates Z: 6 5.255 1.424 1.248 0.415 0.800 0.000 N 1.003 Z: 6 4.719 1.571 0.568 0.273 0.800 0.600 O 1.384 6 residues pruned to eliminate duplicates Z: 8 4.559 1.731 0.495 0.546 0.714 0.571 CB 0.892 7 residues pruned to eliminate duplicates Z: 6 6.249 1.618 0.319 0.848 1.000 0.800 CB 0.972 Z: 7 11.261 1.939 0.406 0.756 1.000 0.667 N 1.342 9 residues pruned to eliminate duplicates Z: 7 9.095 1.992 0.345 0.821 0.833 0.833 N 1.259 7 residues pruned to eliminate duplicates Z: 8 11.771 2.016 0.378 0.834 0.857 0.714 N 1.401 7 residues pruned to eliminate duplicates Z: 8 11.643 2.029 0.444 0.808 1.000 0.714 N 1.148 7 residues pruned to eliminate duplicates Z: 7 14.389 2.000 0.492 0.866 1.000 0.833 N 1.441 7 residues pruned to eliminate duplicates Z: 7 14.309 2.026 0.504 0.830 1.000 0.833 N 1.441 7 residues pruned to eliminate duplicates Z: 9 10.703 1.740 0.459 0.738 1.000 0.625 N 1.204 7 residues pruned to eliminate duplicates Z: 6 5.437 1.668 0.646 0.408 0.800 0.600 CA 1.219 Z: 8 7.866 1.903 0.693 0.440 0.714 0.429 CA 1.374 6 residues pruned to eliminate duplicates Z: 6 3.883 1.914 0.077 0.278 0.800 0.200 CB 1.353 6 residues pruned to eliminate duplicates Z: 7 8.864 2.260 0.450 0.379 0.833 0.333 CB 1.508 7 residues pruned to eliminate duplicates Z: 7 2.579 1.684 0.395 0.296 0.833 0.167 CB 0.675 10 residues pruned to eliminate duplicates Z: 6 6.643 1.860 0.554 0.430 1.000 0.000 CB 1.105 6 residues pruned to eliminate duplicates Z: 8 11.094 2.145 0.292 0.697 1.000 0.429 CB 1.264 8 residues pruned to eliminate duplicates Z: 6 3.359 1.515 0.203 0.411 0.800 0.600 N 1.131 5 residues pruned to eliminate duplicates Z: 7 4.310 1.791 -0.066 0.693 0.833 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 17 10.014 1.892 0.204 0.506 0.875 0.312 CB 1.249 6 residues pruned to eliminate duplicates Z: 7 6.465 1.699 0.412 0.658 1.000 0.667 N 0.950 8 residues pruned to eliminate duplicates Z: 10 3.528 1.539 0.351 0.557 0.778 0.556 N 0.688 10 residues pruned to eliminate duplicates Z: 8 3.752 1.606 0.427 0.439 0.714 0.000 N 0.923 Z: 7 4.762 1.564 0.466 0.615 1.000 0.833 N 0.760 8 residues pruned to eliminate duplicates Z: 6 6.361 1.632 0.342 0.587 1.000 0.400 N 1.195 6 residues pruned to eliminate duplicates Z: 8 6.250 1.502 0.865 0.627 0.857 0.714 N 0.873 7 residues pruned to eliminate duplicates Z: 7 5.922 1.524 0.655 0.554 0.833 0.333 N 1.092 7 residues pruned to eliminate duplicates Z: 7 7.167 1.638 1.068 0.784 0.833 0.667 CB 0.807 Z: 8 10.907 1.447 1.030 0.849 1.000 0.857 N 1.041 7 residues pruned to eliminate duplicates Z: 10 6.065 1.646 0.458 0.764 0.889 0.444 CB 0.750 10 residues pruned to eliminate duplicates Z: 11 4.992 1.672 0.442 0.487 0.800 0.400 CB 0.829 18 residues pruned to eliminate duplicates Z: 14 6.806 1.637 0.389 0.600 0.846 0.462 CB 0.892 14 residues pruned to eliminate duplicates Z: 11 4.644 1.816 0.580 0.261 0.800 0.100 CB 0.841 11 residues pruned to eliminate duplicates Z: 7 3.905 2.053 0.126 0.161 0.833 0.333 CB 1.252 7 residues pruned to eliminate duplicates Z: 8 4.122 1.960 0.395 0.220 0.857 0.286 CB 0.923 8 residues pruned to eliminate duplicates Z: 8 4.268 1.380 0.462 0.558 0.857 0.571 CB 0.882 8 residues pruned to eliminate duplicates Z: 6 3.071 1.458 0.348 0.550 0.800 0.200 CB 0.832 6 residues pruned to eliminate duplicates Z: 9 6.243 1.544 0.559 0.496 0.875 0.250 N 1.052 9 residues pruned to eliminate duplicates Z: 9 6.581 1.591 0.730 0.635 0.625 0.500 N 1.191 9 residues pruned to eliminate duplicates Z: 16 8.555 1.671 0.616 0.408 0.733 0.467 CB 1.229 11 residues pruned to eliminate duplicates Z: 10 13.107 1.616 0.649 0.743 1.000 1.000 N 1.319 23 residues pruned to eliminate duplicates Z: 8 7.236 1.661 -0.056 0.790 1.000 1.000 CB 1.352 8 residues pruned to eliminate duplicates Z: 11 4.414 1.771 0.208 0.235 0.700 0.300 N 1.268 6 residues pruned to eliminate duplicates Z: 7 6.205 1.947 0.191 0.726 0.833 0.667 CB 1.069 13 residues pruned to eliminate duplicates Z: 12 10.056 1.710 0.529 0.849 0.909 0.727 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 6.392 1.858 -0.007 0.824 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 14 9.427 1.742 0.255 0.626 0.923 0.538 CB 1.150 13 residues pruned to eliminate duplicates Z: 8 6.441 1.931 -0.118 0.823 1.000 0.429 CB 1.080 8 residues pruned to eliminate duplicates Z: 15 7.583 1.670 0.370 0.449 0.857 0.429 CB 1.089 20 residues pruned to eliminate duplicates Z: 8 3.556 1.479 0.577 0.657 0.857 0.714 N 0.581 8 residues pruned to eliminate duplicates Z: 6 2.843 1.833 0.131 0.258 0.800 0.400 N 1.011 6 residues pruned to eliminate duplicates Z: 6 3.812 1.969 0.196 0.343 0.800 0.400 N 1.074 Z: 8 5.856 1.860 0.478 0.508 0.714 0.429 N 1.118 6 residues pruned to eliminate duplicates Z: 6 6.490 1.644 0.695 0.646 0.800 0.600 N 1.136 5 residues pruned to eliminate duplicates Z: 7 3.836 1.570 0.329 0.646 0.667 0.667 CB 0.983 Z: 7 6.239 1.614 0.433 0.398 1.000 0.333 CB 1.227 9 residues pruned to eliminate duplicates Z: 6 3.778 1.427 0.768 0.530 1.000 0.400 N 0.650 Z: 6 2.598 1.341 0.742 0.549 0.600 0.400 O 0.790 6 residues pruned to eliminate duplicates Z: 11 9.572 1.852 0.124 0.644 1.000 0.800 N 1.271 Z: 9 11.624 2.052 0.060 0.669 1.000 0.875 CB 1.616 18 residues pruned to eliminate duplicates Z: 9 14.679 2.138 0.336 0.759 1.000 1.000 CB 1.442 18 residues pruned to eliminate duplicates Z: 11 15.130 1.984 0.524 0.684 0.900 0.700 CB 1.485 11 residues pruned to eliminate duplicates Z: 12 11.768 2.125 0.741 0.551 0.818 0.364 CB 1.115 12 residues pruned to eliminate duplicates Z: 11 9.267 2.181 0.326 0.535 0.900 0.400 CB 1.087 11 residues pruned to eliminate duplicates Z: 13 10.927 2.066 0.491 0.444 0.917 0.333 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 15.544 1.895 0.728 0.664 0.900 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 9 12.722 2.413 0.521 0.453 0.875 0.500 CB 1.469 10 residues pruned to eliminate duplicates Z: 12 9.752 1.941 0.660 0.501 0.818 0.455 CB 1.115 11 residues pruned to eliminate duplicates Z: 8 9.652 1.875 0.442 0.568 0.857 0.571 CA 1.473 8 residues pruned to eliminate duplicates Z: 10 5.054 1.902 0.420 0.374 0.778 0.444 CB 0.918 10 residues pruned to eliminate duplicates Z: 14 12.622 1.993 0.325 0.496 0.923 0.692 CB 1.442 21 residues pruned to eliminate duplicates Z: 10 14.786 2.057 0.397 0.746 0.889 0.556 N 1.548 10 residues pruned to eliminate duplicates Z: 12 13.306 1.786 0.430 0.799 1.000 0.545 CA 1.209 12 residues pruned to eliminate duplicates Z: 11 14.020 1.944 0.336 0.769 0.900 0.800 CA 1.494 11 residues pruned to eliminate duplicates Z: 9 10.705 2.052 0.522 0.562 0.875 0.250 N 1.303 9 residues pruned to eliminate duplicates Z: 9 5.357 1.926 0.315 0.346 0.875 0.375 CB 1.010 9 residues pruned to eliminate duplicates Z: 7 7.509 1.999 0.373 0.396 1.000 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 11 8.667 1.882 0.616 0.348 0.800 0.400 CB 1.329 7 residues pruned to eliminate duplicates Z: 6 2.503 1.483 0.164 0.254 0.800 0.200 O 1.075 Z: 6 8.002 1.677 0.548 0.659 1.000 0.600 N 1.189 6 residues pruned to eliminate duplicates Z: 10 10.984 1.643 0.575 0.706 1.000 0.444 N 1.173 10 residues pruned to eliminate duplicates Z: 14 7.501 1.569 0.323 0.596 0.923 0.538 N 0.991 14 residues pruned to eliminate duplicates Z: 10 5.507 1.632 0.164 0.589 0.778 0.222 CB 1.141 10 residues pruned to eliminate duplicates Z: 13 11.425 1.597 0.408 0.723 1.000 0.417 N 1.200 13 residues pruned to eliminate duplicates Z: 11 8.472 1.615 0.244 0.724 0.900 0.800 N 1.210 11 residues pruned to eliminate duplicates Z: 12 5.803 1.503 0.356 0.670 0.818 0.545 N 0.897 12 residues pruned to eliminate duplicates Z: 10 8.069 1.645 0.612 0.668 1.000 0.444 N 0.869 10 residues pruned to eliminate duplicates Z: 11 8.280 1.705 0.545 0.607 0.900 0.500 N 0.998 11 residues pruned to eliminate duplicates Z: 9 4.145 1.731 0.428 0.581 0.875 0.500 N 0.627 9 residues pruned to eliminate duplicates Z: 6 7.142 1.969 0.165 0.479 1.000 0.800 CB 1.422 Z: 6 4.991 1.337 0.796 0.703 1.000 0.600 N 0.773 5 residues pruned to eliminate duplicates Z: 8 6.097 1.730 0.778 0.461 0.714 0.429 CB 1.091 8 residues pruned to eliminate duplicates Z: 16 8.627 1.816 0.500 0.359 0.800 0.533 CB 1.190 25 residues pruned to eliminate duplicates Z: 8 3.891 1.272 0.531 0.555 0.857 0.429 O 0.835 8 residues pruned to eliminate duplicates Z: 13 6.055 1.789 0.240 0.455 0.750 0.250 CB 1.099 13 residues pruned to eliminate duplicates Z: 10 6.002 1.907 0.341 0.433 0.778 0.444 CB 1.078 12 residues pruned to eliminate duplicates Z: 8 5.337 1.650 0.351 0.515 0.857 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 11 6.243 1.859 0.255 0.323 0.900 0.400 CB 1.143 11 residues pruned to eliminate duplicates Z: 14 5.509 1.850 0.409 0.357 0.615 0.385 CB 1.111 14 residues pruned to eliminate duplicates Z: 13 5.498 1.791 0.295 0.367 0.750 0.417 CB 1.053 13 residues pruned to eliminate duplicates Z: 14 6.257 1.722 0.357 0.324 0.769 0.385 CB 1.172 14 residues pruned to eliminate duplicates Z: 8 6.822 1.892 0.330 0.593 0.714 0.571 N 1.312 6 residues pruned to eliminate duplicates Z: 6 11.369 1.940 0.275 0.777 1.000 0.800 CB 1.610 8 residues pruned to eliminate duplicates Z: 6 8.532 1.927 0.225 0.787 0.800 0.400 N 1.571 6 residues pruned to eliminate duplicates Z: 6 9.209 1.951 0.351 0.811 0.800 0.600 N 1.491 6 residues pruned to eliminate duplicates Z: 9 10.461 2.191 0.119 0.865 0.875 0.500 CB 1.263 Z: 10 12.592 2.012 0.453 0.870 1.000 0.667 CB 1.048 19 residues pruned to eliminate duplicates Z: 11 9.070 1.951 0.522 0.602 0.800 0.600 CB 1.095 Z: 10 12.148 1.942 0.497 0.855 0.889 0.444 N 1.156 21 residues pruned to eliminate duplicates Z: 11 13.206 2.075 0.404 0.766 0.800 0.500 CB 1.416 Z: 10 6.901 2.078 0.385 0.806 0.556 0.556 CB 1.102 10 residues pruned to eliminate duplicates Z: 15 7.045 1.967 0.313 0.519 0.714 0.286 CB 1.002 15 residues pruned to eliminate duplicates Z: 13 11.118 1.893 0.518 0.646 0.833 0.667 CB 1.170 24 residues pruned to eliminate duplicates Z: 14 11.961 1.953 0.423 0.659 0.769 0.615 CB 1.339 Z: 15 16.581 1.887 0.601 0.797 0.929 0.786 CB 1.218 10 residues pruned to eliminate duplicates Z: 9 6.951 1.731 0.360 0.832 1.000 0.750 CB 0.783 9 residues pruned to eliminate duplicates Z: 7 6.744 1.573 1.245 0.464 0.833 0.333 CB 0.971 7 residues pruned to eliminate duplicates Z: 6 5.821 2.054 0.685 0.357 0.800 0.400 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 5.002 1.761 0.451 0.353 0.833 0.333 N 1.124 7 residues pruned to eliminate duplicates Z: 19 11.521 1.919 0.627 0.464 0.778 0.222 CB 1.160 17 residues pruned to eliminate duplicates Z: 6 7.587 1.777 0.102 0.640 1.000 0.800 N 1.520 8 residues pruned to eliminate duplicates Z: 7 5.584 1.715 0.443 0.649 0.667 0.333 N 1.203 7 residues pruned to eliminate duplicates Z: 11 4.964 1.640 0.371 0.348 0.700 0.400 N 1.176 11 residues pruned to eliminate duplicates Z: 10 6.281 1.781 0.252 0.490 0.889 0.444 N 1.066 13 residues pruned to eliminate duplicates Z: 8 10.643 1.863 0.415 0.844 1.000 0.714 N 1.135 7 residues pruned to eliminate duplicates Z: 6 8.942 1.661 1.120 0.835 1.000 0.600 N 0.851 5 residues pruned to eliminate duplicates Z: 6 6.371 1.785 0.439 0.650 1.000 1.000 CB 0.965 6 residues pruned to eliminate duplicates Z: 11 12.719 1.929 0.268 0.873 1.000 1.000 CB 1.198 8 residues pruned to eliminate duplicates Z: 10 5.256 1.433 0.355 0.761 1.000 0.778 CB 0.715 8 residues pruned to eliminate duplicates Z: 15 13.647 1.683 0.496 0.775 0.929 0.571 CB 1.224 15 residues pruned to eliminate duplicates Z: 8 17.404 2.293 0.246 0.876 1.000 0.857 CB 1.674 8 residues pruned to eliminate duplicates Z: 10 11.838 1.943 0.380 0.576 1.000 0.667 N 1.368 10 residues pruned to eliminate duplicates Z: 9 15.717 2.111 0.599 0.629 1.000 0.750 CB 1.458 9 residues pruned to eliminate duplicates Z: 8 10.222 2.163 0.512 0.841 0.714 0.571 N 1.234 8 residues pruned to eliminate duplicates Z: 14 9.713 1.795 0.248 0.756 0.846 0.692 N 1.131 14 residues pruned to eliminate duplicates Z: 10 10.485 2.079 0.291 0.654 0.889 0.778 N 1.270 10 residues pruned to eliminate duplicates Z: 8 10.575 2.191 0.299 0.814 0.857 0.571 N 1.248 8 residues pruned to eliminate duplicates Z: 9 8.783 2.160 0.310 0.644 0.750 0.250 N 1.280 9 residues pruned to eliminate duplicates Z: 6 4.863 1.872 0.563 0.609 1.000 0.400 CB 0.670 Z: 7 11.900 2.024 0.704 0.521 0.833 0.500 CB 1.656 13 residues pruned to eliminate duplicates Z: 6 4.635 2.162 0.072 0.643 0.600 0.600 N 1.304 6 residues pruned to eliminate duplicates Z: 7 5.393 2.072 0.273 0.540 0.667 0.500 N 1.204 7 residues pruned to eliminate duplicates 6 1.906 1.720 0.682 0.296 0.400 0.400 O 0.925 ? Z: 11 11.839 1.976 0.191 0.664 0.900 0.600 N 1.518 8 residues pruned to eliminate duplicates Z: 11 11.366 1.991 0.067 0.868 1.000 0.900 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 12.813 2.089 0.354 0.781 1.000 0.889 CB 1.179 11 residues pruned to eliminate duplicates Z: 10 11.275 2.072 0.342 0.754 1.000 0.667 CB 1.078 10 residues pruned to eliminate duplicates Z: 16 11.416 1.698 0.392 0.802 0.933 0.733 CB 1.026 11 residues pruned to eliminate duplicates Z: 15 10.629 1.763 0.447 0.671 0.857 0.571 CB 1.109 15 residues pruned to eliminate duplicates Z: 8 5.850 1.969 0.195 0.560 0.714 0.571 N 1.241 8 residues pruned to eliminate duplicates Z: 10 5.872 1.743 0.204 0.610 0.889 0.333 N 0.945 10 residues pruned to eliminate duplicates Z: 10 2.663 1.666 0.039 0.522 0.667 0.444 N 0.753 10 residues pruned to eliminate duplicates Z: 12 11.523 1.854 0.450 0.772 0.909 0.727 N 1.117 11 residues pruned to eliminate duplicates Z: 13 9.825 1.706 0.346 0.842 1.000 0.583 CB 0.920 13 residues pruned to eliminate duplicates Z: 6 3.947 1.304 0.941 0.723 0.800 0.600 N 0.713 352 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 14 E: 7 F: 6 G: 8 H: 9 I: 12 J: 12 K: 9 L: 6 M: 11 N: 8 O: 10 P: 8 Q: 19 R: 11 S: 14 T: 9 U: 10 V: 6 W: 12 X: 18 Y: 13 Z: 6 Z: 14 Z: 6 Z: 21 Z: 15 Z: 15 Z: 16 Z: 7 CC for partial structure against native data = 9.90 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.513, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6653 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1064 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 23.210 2.044 0.810 0.798 1.000 0.700 CA 1.529 B: 7 7.002 1.732 0.466 0.676 0.833 0.833 CA 1.148 C: 9 5.182 1.712 0.071 0.554 1.000 0.500 CB 0.948 D: 12 17.048 1.920 0.495 0.718 0.909 0.636 CB 1.617 12 residues pruned to eliminate duplicates E: 6 13.022 1.849 0.559 0.837 1.000 0.800 N 1.512 6 residues pruned to eliminate duplicates F: 9 6.734 1.942 0.434 0.470 0.875 0.500 CB 1.008 G: 6 3.262 1.964 0.800 0.443 0.600 0.400 CB 0.729 H: 6 3.324 1.694 0.240 0.466 0.800 0.400 N 0.915 I: 6 8.849 2.289 0.107 0.764 0.800 0.600 O 1.545 J: 9 4.243 1.683 0.720 0.324 0.625 0.250 CB 1.006 K: 7 6.189 1.933 0.206 0.574 0.667 0.667 N 1.514 L: 11 8.297 1.692 0.103 0.504 1.000 0.400 N 1.400 9 residues pruned to eliminate duplicates M: 11 12.139 1.926 0.504 0.808 0.800 0.600 N 1.267 N: 6 7.155 1.807 0.191 0.646 1.000 0.600 C 1.298 O: 10 10.182 1.942 0.148 0.674 0.889 0.556 CB 1.459 10 residues pruned to eliminate duplicates P: 12 10.442 1.912 0.118 0.824 0.818 0.727 CB 1.360 Q: 10 6.358 1.969 0.123 0.607 0.889 0.667 CB 0.974 R: 8 11.417 2.203 0.138 0.735 0.857 0.857 N 1.625 S: 9 9.162 1.909 0.135 0.694 1.000 0.625 CA 1.252 7 residues pruned to eliminate duplicates T: 6 2.773 1.643 0.983 0.148 0.600 0.200 CB 0.978 3 residues pruned to eliminate duplicates U: 8 2.737 1.554 0.754 0.226 0.429 0.286 CB 1.219 8 residues pruned to eliminate duplicates V: 6 5.601 2.151 0.198 0.518 0.600 0.400 CB 1.592 6 residues pruned to eliminate duplicates W: 11 6.186 1.565 0.281 0.509 0.700 0.600 CB 1.382 X: 9 14.090 2.119 0.425 0.751 1.000 0.625 N 1.318 8 residues pruned to eliminate duplicates Y: 7 2.301 1.317 1.215 0.288 0.667 0.333 N 0.613 Z: 13 11.315 1.597 0.534 0.731 0.917 0.500 N 1.181 Z: 9 5.281 1.604 0.239 0.770 0.750 0.625 C 0.986 Z: 9 11.802 1.907 0.314 0.753 0.875 0.625 O 1.519 Z: 6 7.047 1.803 0.404 0.656 0.800 0.600 N 1.346 Z: 12 7.388 1.669 0.181 0.552 0.727 0.545 O 1.476 9 residues pruned to eliminate duplicates Z: 6 2.933 2.000 0.482 0.435 0.400 0.400 CB 1.182 6 residues pruned to eliminate duplicates Z: 7 5.830 2.025 0.049 0.714 0.833 0.667 CB 1.107 8 residues pruned to eliminate duplicates Z: 9 10.313 1.655 0.566 0.875 0.875 0.875 N 1.169 9 residues pruned to eliminate duplicates Z: 6 2.330 1.546 0.443 0.297 0.600 0.400 CB 0.977 Z: 8 10.141 2.153 -0.011 0.780 1.000 0.429 N 1.406 6 residues pruned to eliminate duplicates Z: 7 3.230 1.565 0.191 0.492 0.667 0.333 N 1.070 Z: 7 3.628 1.806 -0.071 0.774 0.833 0.667 CB 0.832 Z: 6 2.966 1.683 0.658 0.284 0.600 0.600 N 1.011 Z: 6 3.163 1.736 0.465 0.282 0.600 0.400 N 1.185 Z: 9 5.333 1.857 0.008 0.463 0.875 0.250 CB 1.196 Z: 14 7.077 1.752 0.507 0.450 0.769 0.308 CB 1.017 Z: 7 7.322 1.835 0.475 0.745 0.833 0.667 N 1.064 Z: 7 4.842 1.688 0.470 0.473 0.833 0.500 CB 0.983 Z: 6 7.009 2.157 -0.149 0.773 0.800 0.800 CB 1.677 6 residues pruned to eliminate duplicates Z: 11 5.382 1.863 0.195 0.530 0.800 0.400 CB 0.927 Z: 6 6.603 1.886 0.245 0.587 1.000 0.600 CB 1.157 Z: 13 7.431 1.728 0.466 0.392 0.917 0.167 CB 1.036 14 residues pruned to eliminate duplicates Z: 12 13.486 1.754 0.746 0.712 0.818 0.455 N 1.338 11 residues pruned to eliminate duplicates Z: 6 6.053 1.739 -0.101 0.793 1.000 0.800 O 1.340 Z: 12 5.421 1.777 0.283 0.420 0.818 0.455 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 5.503 1.697 0.521 0.800 0.833 0.667 N 0.804 6 residues pruned to eliminate duplicates Z: 6 4.239 1.513 0.240 0.658 0.800 0.800 N 1.092 Z: 14 5.621 1.629 0.053 0.345 0.846 0.385 CB 1.271 14 residues pruned to eliminate duplicates Z: 7 5.186 1.658 0.554 0.503 0.667 0.500 CB 1.229 7 residues pruned to eliminate duplicates 6 1.027 1.386 -0.145 0.402 0.800 0.400 CB 0.538 ? Z: 7 10.052 1.860 0.138 0.755 1.000 0.833 O 1.545 8 residues pruned to eliminate duplicates Z: 9 17.177 2.058 0.481 0.820 1.000 0.750 N 1.509 9 residues pruned to eliminate duplicates Z: 9 5.433 1.747 0.375 0.439 0.750 0.250 CB 1.135 6 residues pruned to eliminate duplicates Z: 7 4.318 1.451 0.681 0.492 0.833 0.500 CB 0.874 Z: 8 3.791 1.583 0.337 0.271 0.857 0.429 CB 1.024 Z: 6 6.441 1.772 0.306 0.663 1.000 0.600 CB 1.070 6 residues pruned to eliminate duplicates Z: 6 5.779 2.062 0.189 0.528 0.800 0.400 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 6.098 1.905 0.264 0.546 1.000 0.833 N 0.989 Z: 9 8.080 1.709 0.197 0.578 0.875 0.500 C 1.481 10 residues pruned to eliminate duplicates Z: 8 6.895 1.540 0.762 0.336 0.857 0.429 O 1.340 Z: 6 3.612 1.716 0.297 0.396 1.000 0.800 N 0.810 Z: 10 7.027 1.602 0.019 0.791 1.000 0.889 N 1.112 9 residues pruned to eliminate duplicates 7 1.741 1.416 0.443 0.277 0.667 0.500 CB 0.671 ? Z: 6 6.495 1.961 0.531 0.415 0.800 0.400 CB 1.322 9 residues pruned to eliminate duplicates Z: 8 7.760 1.924 -0.019 0.676 1.000 0.857 CB 1.322 11 residues pruned to eliminate duplicates Z: 7 6.875 1.978 0.162 0.792 0.833 0.833 N 1.134 7 residues pruned to eliminate duplicates Z: 10 4.287 1.529 0.183 0.256 0.889 0.444 CB 1.176 Z: 6 4.209 1.261 0.803 0.732 0.800 0.600 CA 0.840 Z: 7 3.049 1.707 0.058 0.370 0.833 0.500 CB 0.951 Z: 8 3.895 1.502 0.331 0.419 0.714 0.571 CB 1.122 Z: 7 3.101 1.506 -0.002 0.338 0.833 0.833 CB 1.206 6 1.825 1.182 0.387 0.476 0.800 0.400 N 0.638 ? Z: 8 3.166 1.181 0.094 0.596 1.000 0.429 C 0.845 Z: 7 3.161 1.565 0.354 0.386 0.833 0.500 CB 0.825 Z: 8 2.424 1.602 0.597 0.133 0.571 0.286 N 0.990 Z: 7 2.085 1.403 0.054 0.451 1.000 0.667 CB 0.605 Z: 17 9.192 1.598 0.289 0.468 0.875 0.500 N 1.317 14 residues pruned to eliminate duplicates Z: 8 3.338 1.528 -0.030 0.341 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 7.384 2.022 0.666 0.445 0.833 0.333 CB 1.137 8 residues pruned to eliminate duplicates Z: 11 3.491 1.870 0.257 0.448 0.700 0.300 CB 0.707 9 residues pruned to eliminate duplicates Z: 6 8.580 1.941 0.790 0.391 0.800 0.600 CA 1.549 Z: 8 5.775 1.510 0.371 0.512 0.857 0.571 N 1.215 Z: 8 2.409 1.497 0.718 0.330 0.571 0.429 CB 0.747 Z: 12 5.148 1.638 0.534 0.449 0.727 0.364 CB 0.895 11 residues pruned to eliminate duplicates Z: 6 3.573 1.486 0.105 0.710 1.000 0.800 CB 0.805 Z: 6 3.231 1.380 1.181 0.297 0.600 0.400 CB 1.004 Z: 7 3.969 1.627 0.310 0.734 0.833 0.833 CB 0.740 Z: 8 9.113 1.977 0.226 0.678 0.857 0.857 CB 1.408 Z: 7 2.985 1.486 0.400 0.239 0.667 0.333 N 1.188 Z: 10 4.111 1.349 0.494 0.249 0.889 0.111 O 1.022 Z: 7 2.479 1.510 0.254 0.444 0.667 0.333 CB 0.849 6 residues pruned to eliminate duplicates Z: 8 4.422 1.793 0.308 0.487 0.714 0.429 CB 1.011 Z: 11 9.844 1.800 0.397 0.682 1.000 0.700 N 1.047 Z: 7 4.535 1.819 0.675 0.558 0.833 0.500 CB 0.689 Z: 13 11.341 1.776 0.425 0.767 0.917 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 8 4.722 1.392 0.306 0.438 0.857 0.714 CA 1.220 Z: 9 2.173 1.332 0.178 0.489 0.750 0.500 CB 0.660 Z: 7 3.245 1.637 0.462 0.305 0.667 0.500 CB 1.032 Z: 8 2.507 1.400 1.218 0.256 0.714 0.714 CB 0.565 6 1.129 1.333 0.121 0.104 0.800 0.400 CB 0.699 ? Z: 9 19.625 2.047 0.667 0.829 1.000 0.875 N 1.530 9 residues pruned to eliminate duplicates Z: 6 3.271 1.441 0.602 0.243 0.800 0.400 CB 1.067 Z: 10 6.692 1.664 0.441 0.448 0.889 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 13 4.336 1.741 0.311 0.165 0.833 0.333 N 0.989 Z: 7 2.816 1.553 -0.251 0.865 1.000 1.000 CB 0.724 9 1.734 1.551 0.030 0.355 0.625 0.375 CB 0.718 ? 6 1.702 1.564 0.366 0.396 0.600 0.400 CB 0.663 ? Z: 6 3.293 1.459 0.151 0.436 1.000 0.600 CB 0.937 Z: 12 5.116 1.587 0.270 0.571 0.818 0.545 CB 0.873 Z: 8 2.908 1.475 0.374 0.469 0.714 0.286 N 0.783 Z: 12 4.496 1.721 0.334 0.490 0.818 0.364 CB 0.729 6 residues pruned to eliminate duplicates Z: 7 2.776 1.757 -0.110 0.204 1.000 0.333 CB 1.029 Z: 6 5.413 1.511 0.509 0.659 0.800 0.800 CB 1.145 Z: 9 5.343 1.788 0.691 0.291 0.625 0.125 CB 1.264 Z: 7 3.537 1.535 0.288 0.234 0.833 0.667 CB 1.194 Z: 10 2.907 1.297 0.164 0.387 0.778 0.667 O 0.931 6 0.776 1.333 0.467 0.292 0.400 0.400 CB 0.560 ? Z: 10 3.842 1.470 0.121 0.451 1.000 0.778 N 0.817 7 residues pruned to eliminate duplicates 7 1.254 1.412 0.415 0.303 0.500 0.333 O 0.638 ? Z: 9 5.027 1.626 0.461 0.387 0.750 0.375 N 1.124 Z: 6 4.481 1.498 0.207 0.528 0.800 0.400 N 1.348 Z: 6 3.812 1.478 0.508 0.674 0.800 0.800 CB 0.814 Z: 6 2.513 1.558 0.239 0.298 0.800 0.600 CB 0.912 Z: 6 5.878 1.554 0.162 0.615 1.000 0.800 CB 1.305 Z: 6 5.029 1.789 0.034 0.777 1.000 0.800 CB 0.951 5 residues pruned to eliminate duplicates Z: 7 4.017 1.608 0.475 0.415 0.667 0.333 N 1.133 Z: 12 3.869 1.456 0.680 0.178 0.636 0.273 CB 1.105 Z: 6 3.937 2.077 0.066 0.772 1.000 0.600 CB 0.625 Z: 10 4.603 1.587 0.281 0.419 0.778 0.556 N 1.056 Z: 7 2.933 1.362 0.483 0.338 1.000 0.333 N 0.707 6 0.796 1.057 0.030 0.299 0.800 0.400 CB 0.511 ? Z: 6 2.765 1.453 0.258 0.268 0.800 0.600 N 1.101 Z: 10 3.226 1.433 0.274 0.302 0.667 0.222 CB 1.101 9 residues pruned to eliminate duplicates Z: 6 3.353 1.848 0.276 0.312 0.600 0.400 O 1.304 Z: 11 6.850 1.670 0.150 0.556 0.800 0.600 CB 1.336 11 residues pruned to eliminate duplicates Z: 6 4.910 1.683 0.852 0.421 0.800 0.600 CA 0.957 Z: 6 5.672 1.584 0.524 0.566 0.800 0.600 CB 1.232 8 1.606 1.504 0.388 0.190 0.429 0.286 N 0.984 ? Z: 10 6.700 1.920 0.360 0.539 0.778 0.778 CB 1.058 8 residues pruned to eliminate duplicates Z: 7 3.401 1.832 0.438 0.502 0.667 0.500 CB 0.789 Z: 7 4.997 1.796 0.584 0.340 0.667 0.333 N 1.281 Z: 7 7.209 1.889 0.120 0.576 0.833 0.500 CB 1.552 7 residues pruned to eliminate duplicates Z: 6 3.204 1.522 -0.034 0.536 1.000 1.000 C 0.941 Z: 17 7.443 1.672 0.405 0.435 0.812 0.562 CB 1.043 Z: 6 2.101 1.341 0.573 0.338 0.600 0.400 N 0.886 Z: 9 2.744 1.346 0.157 0.356 0.875 0.375 N 0.832 Z: 6 5.201 1.798 0.425 0.708 1.000 0.400 CB 0.751 Z: 8 2.111 1.467 0.233 0.210 0.571 0.429 CB 1.087 6 residues pruned to eliminate duplicates Z: 7 2.390 1.365 0.394 0.249 0.667 0.500 CB 1.027 Z: 7 3.604 1.748 0.370 0.183 0.833 0.333 N 1.079 6 residues pruned to eliminate duplicates Z: 9 5.310 1.923 0.182 0.533 0.875 0.500 CB 0.914 Z: 7 4.555 1.314 0.172 0.676 0.833 0.667 CB 1.233 Z: 7 2.376 1.222 0.321 0.496 0.833 0.500 CA 0.724 Z: 7 4.238 1.759 -0.141 0.370 1.000 0.500 N 1.316 Z: 6 2.051 1.217 0.257 0.295 0.800 0.600 CB 0.944 Z: 6 2.892 1.237 0.764 0.506 0.800 0.400 CB 0.737 6 1.936 1.453 -0.062 0.265 1.000 0.400 CB 0.829 ? Z: 6 2.497 1.243 0.714 0.467 0.600 0.600 CB 0.903 Z: 8 5.066 1.622 0.295 0.300 0.857 0.286 N 1.331 Z: 7 2.850 1.168 0.341 0.247 1.000 0.500 O 0.995 Z: 8 3.817 1.366 0.500 0.409 0.857 0.429 CB 0.904 6 1.677 1.076 0.522 0.707 1.000 0.600 N 0.379 ? 7 1.987 1.868 0.090 0.353 0.667 0.333 CB 0.700 ? Z: 8 3.273 1.351 0.457 0.392 0.714 0.714 O 0.986 Z: 7 5.584 1.890 -0.079 0.794 0.833 0.667 N 1.215 7 residues pruned to eliminate duplicates Z: 14 8.352 1.760 0.717 0.434 0.846 0.538 CB 0.970 14 residues pruned to eliminate duplicates 6 1.274 1.123 0.642 0.143 0.800 0.000 CB 0.601 ? Z: 11 4.425 1.868 -0.126 0.526 0.900 0.600 CB 0.929 10 residues pruned to eliminate duplicates Z: 6 2.002 1.497 0.141 0.280 0.800 0.600 O 0.840 Z: 6 3.473 1.550 0.497 0.586 0.800 0.600 CB 0.771 Z: 7 4.013 1.338 0.870 0.376 0.667 0.500 CA 1.121 Z: 9 2.519 1.688 -0.072 0.316 0.625 0.375 N 1.115 7 1.466 1.334 0.329 0.083 1.000 0.333 CB 0.579 ? Z: 10 2.141 1.411 0.254 0.420 0.778 0.556 CB 0.564 7 1.295 1.429 -0.002 0.328 0.500 0.500 N 0.895 ? Z: 7 4.699 1.800 0.211 0.530 0.667 0.500 N 1.281 7 residues pruned to eliminate duplicates 6 1.091 1.371 0.621 0.133 0.400 0.200 CB 0.867 ? Z: 8 5.651 1.658 0.631 0.417 0.714 0.429 CB 1.205 Using tripeptides from previous cycle as seeds Z: 7 2.025 1.213 0.621 0.406 0.667 0.333 O 0.696 6 1.991 1.233 0.224 0.366 1.000 0.400 CB 0.681 ? Z: 6 3.473 1.417 0.359 0.438 1.000 0.600 CB 0.860 6 residues pruned to eliminate duplicates Z: 6 2.327 1.384 0.019 0.299 0.800 0.800 O 1.154 Z: 6 2.139 1.334 -0.178 0.397 1.000 0.800 C 0.973 Z: 6 3.496 1.584 0.276 0.213 0.800 0.400 N 1.355 13 residues pruned to eliminate duplicates Z: 6 2.818 1.172 0.496 0.531 0.800 0.400 C 0.872 Z: 6 4.195 1.542 0.176 0.482 1.000 1.000 N 1.053 6 residues pruned to eliminate duplicates Z: 7 2.423 1.646 0.089 0.404 0.667 0.500 N 0.916 7 residues pruned to eliminate duplicates Z: 10 9.410 1.892 0.123 0.555 1.000 0.444 CB 1.399 12 residues pruned to eliminate duplicates Z: 8 11.301 1.929 0.538 0.601 0.857 0.429 CB 1.526 15 residues pruned to eliminate duplicates Z: 8 11.412 1.935 0.272 0.694 1.000 0.714 CA 1.468 8 residues pruned to eliminate duplicates Z: 10 8.229 1.886 0.283 0.485 0.889 0.444 CB 1.295 10 residues pruned to eliminate duplicates Z: 6 4.985 2.123 -0.288 0.663 1.000 0.600 CB 1.269 6 residues pruned to eliminate duplicates Z: 6 2.567 1.578 0.128 0.420 0.600 0.400 N 1.168 6 residues pruned to eliminate duplicates Z: 11 3.464 1.795 -0.083 0.418 0.700 0.400 CB 1.036 11 residues pruned to eliminate duplicates Z: 10 7.108 1.904 0.307 0.425 0.778 0.333 CB 1.323 8 residues pruned to eliminate duplicates 6 1.890 1.145 0.312 0.448 1.000 0.600 CB 0.594 ? Z: 9 11.403 2.010 0.420 0.762 0.875 0.625 N 1.279 7 residues pruned to eliminate duplicates Z: 8 12.719 1.914 0.570 0.813 1.000 0.857 N 1.218 9 residues pruned to eliminate duplicates Z: 7 11.478 1.993 0.457 0.800 1.000 0.833 N 1.241 7 residues pruned to eliminate duplicates Z: 7 10.608 2.012 0.213 0.801 1.000 0.833 N 1.364 6 residues pruned to eliminate duplicates Z: 8 12.899 1.905 0.434 0.784 1.000 0.714 CB 1.390 7 residues pruned to eliminate duplicates Z: 8 10.536 1.939 0.249 0.773 1.000 0.714 N 1.291 8 residues pruned to eliminate duplicates Z: 7 11.532 2.030 0.279 0.847 1.000 1.000 N 1.346 7 residues pruned to eliminate duplicates Z: 7 11.473 1.907 0.584 0.816 1.000 1.000 N 1.178 7 residues pruned to eliminate duplicates Z: 8 9.753 1.933 0.296 0.732 1.000 0.857 N 1.194 8 residues pruned to eliminate duplicates Z: 6 6.603 1.895 0.540 0.419 0.800 0.200 CA 1.377 7 residues pruned to eliminate duplicates Z: 6 3.623 1.638 0.442 0.261 0.800 0.400 CB 1.127 5 residues pruned to eliminate duplicates Z: 7 10.030 1.880 0.794 0.514 0.833 0.167 N 1.436 10 residues pruned to eliminate duplicates Z: 6 6.039 1.556 0.280 0.728 0.800 0.400 N 1.381 6 residues pruned to eliminate duplicates Z: 9 5.323 2.050 0.060 0.395 1.000 0.375 CB 0.968 Z: 7 6.712 1.622 0.431 0.776 1.000 0.667 N 0.925 7 residues pruned to eliminate duplicates Z: 9 10.684 1.651 0.793 0.579 1.000 0.125 N 1.183 8 residues pruned to eliminate duplicates Z: 9 4.223 1.488 0.765 0.502 0.625 0.375 N 0.909 9 residues pruned to eliminate duplicates Z: 7 5.644 1.844 0.631 0.383 0.667 0.167 N 1.302 8 residues pruned to eliminate duplicates Z: 6 5.496 1.855 0.048 0.669 0.800 0.600 N 1.352 6 residues pruned to eliminate duplicates Z: 16 6.498 1.707 0.373 0.454 0.600 0.200 CB 1.251 Z: 7 7.559 1.903 0.242 0.626 1.000 0.500 CB 1.160 13 residues pruned to eliminate duplicates Z: 10 7.785 1.717 0.369 0.554 1.000 0.333 CB 1.047 19 residues pruned to eliminate duplicates Z: 8 6.805 1.404 0.648 0.598 0.857 0.429 N 1.181 8 residues pruned to eliminate duplicates Z: 15 5.587 1.571 0.411 0.250 0.786 0.429 N 1.142 15 residues pruned to eliminate duplicates Z: 11 5.957 1.833 0.190 0.373 0.900 0.300 CB 1.099 11 residues pruned to eliminate duplicates Z: 23 6.546 1.698 0.247 0.259 0.773 0.273 CB 1.123 13 residues pruned to eliminate duplicates Z: 11 6.622 1.734 0.336 0.669 0.800 0.500 CB 0.966 11 residues pruned to eliminate duplicates Z: 9 4.778 1.842 0.118 0.428 0.875 0.250 CB 1.011 9 residues pruned to eliminate duplicates Z: 17 7.358 1.796 0.398 0.439 0.688 0.250 N 1.135 17 residues pruned to eliminate duplicates Z: 10 8.055 1.968 0.421 0.410 0.889 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 12 6.114 1.727 0.115 0.382 0.909 0.545 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 6.204 1.667 0.310 0.432 0.900 0.300 CB 1.070 11 residues pruned to eliminate duplicates Z: 6 7.854 1.788 0.797 0.750 0.800 0.600 N 1.093 10 residues pruned to eliminate duplicates Z: 7 8.364 1.595 0.469 0.731 1.000 0.667 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 8.387 1.522 0.913 0.517 0.857 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 8 9.433 1.671 0.599 0.675 0.857 0.571 CA 1.325 7 residues pruned to eliminate duplicates Z: 9 10.088 1.711 0.419 0.665 0.875 0.625 CB 1.440 7 residues pruned to eliminate duplicates Z: 8 9.478 1.684 0.455 0.739 0.857 0.714 N 1.376 8 residues pruned to eliminate duplicates Z: 10 9.067 1.746 0.299 0.599 0.889 0.556 CA 1.363 10 residues pruned to eliminate duplicates Z: 6 2.727 1.791 -0.085 0.438 0.800 0.400 CB 0.992 Z: 11 12.424 1.685 0.813 0.867 0.900 0.800 CB 1.045 4 residues pruned to eliminate duplicates Z: 7 5.665 1.734 0.360 0.757 0.833 0.500 CB 0.936 9 residues pruned to eliminate duplicates Z: 11 10.838 1.770 0.542 0.882 0.900 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 11 9.526 1.714 0.587 0.785 0.900 0.800 CB 0.958 11 residues pruned to eliminate duplicates Z: 13 12.026 1.804 0.351 0.684 0.917 0.333 CB 1.313 12 residues pruned to eliminate duplicates Z: 11 6.193 1.470 0.472 0.777 0.800 0.700 CB 0.886 Z: 7 4.803 1.707 0.408 0.377 0.833 0.333 CB 1.117 7 residues pruned to eliminate duplicates 9 1.808 1.592 0.396 0.170 0.625 0.250 CB 0.687 ? Z: 7 4.840 1.860 0.648 0.272 0.667 0.167 N 1.252 Z: 7 4.495 1.616 0.364 0.340 0.833 0.500 N 1.189 6 residues pruned to eliminate duplicates Z: 7 6.424 1.820 0.215 0.521 1.000 0.667 N 1.161 7 residues pruned to eliminate duplicates Z: 6 2.796 1.304 0.309 0.609 0.800 0.800 N 0.826 Z: 6 6.918 1.457 0.733 0.635 1.000 0.800 CB 1.080 6 residues pruned to eliminate duplicates Z: 6 6.559 1.886 0.084 0.374 1.000 0.400 N 1.640 6 residues pruned to eliminate duplicates Z: 9 9.109 1.919 0.056 0.594 1.000 0.500 N 1.452 9 residues pruned to eliminate duplicates Z: 9 10.042 1.945 0.278 0.498 1.000 0.500 CB 1.432 9 residues pruned to eliminate duplicates Z: 6 3.653 1.671 0.214 0.383 0.800 0.400 O 1.141 Z: 10 15.829 2.197 0.319 0.671 1.000 0.667 CB 1.555 10 residues pruned to eliminate duplicates Z: 11 15.823 2.066 0.534 0.571 0.900 0.500 N 1.638 10 residues pruned to eliminate duplicates Z: 10 13.385 2.189 0.210 0.717 1.000 0.778 CB 1.384 10 residues pruned to eliminate duplicates Z: 11 11.688 2.325 0.337 0.505 0.900 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 10 16.653 2.372 0.724 0.526 1.000 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 10 14.471 2.346 0.485 0.550 0.889 0.333 CB 1.484 12 residues pruned to eliminate duplicates Z: 9 14.973 2.170 0.351 0.688 1.000 0.875 N 1.520 8 residues pruned to eliminate duplicates Z: 11 16.524 2.043 0.684 0.574 0.900 0.500 CB 1.572 11 residues pruned to eliminate duplicates Z: 9 14.116 2.238 0.476 0.598 1.000 0.625 CB 1.376 9 residues pruned to eliminate duplicates Z: 11 16.393 2.286 0.853 0.482 1.000 0.500 CB 1.246 11 residues pruned to eliminate duplicates Z: 8 11.843 1.864 0.780 0.467 1.000 0.714 O 1.395 6 residues pruned to eliminate duplicates Z: 8 7.113 1.686 0.597 0.561 0.714 0.286 CA 1.318 8 residues pruned to eliminate duplicates Z: 12 7.453 1.853 0.694 0.266 0.909 0.455 CB 1.028 12 residues pruned to eliminate duplicates Z: 13 13.241 2.184 0.684 0.530 0.750 0.500 CB 1.346 13 residues pruned to eliminate duplicates Z: 13 10.900 2.012 0.274 0.522 1.000 0.583 CB 1.202 13 residues pruned to eliminate duplicates Z: 10 12.613 2.117 0.352 0.621 0.889 0.444 CB 1.474 10 residues pruned to eliminate duplicates Z: 7 11.760 2.232 0.411 0.633 1.000 1.000 N 1.346 7 residues pruned to eliminate duplicates Z: 9 5.512 1.895 0.214 0.324 0.875 0.250 CB 1.175 9 residues pruned to eliminate duplicates Z: 8 10.607 2.130 0.330 0.482 1.000 0.857 CB 1.442 8 residues pruned to eliminate duplicates Z: 9 8.236 2.010 0.539 0.485 0.875 0.375 CB 1.092 9 residues pruned to eliminate duplicates Z: 11 8.080 1.945 0.506 0.395 0.800 0.400 N 1.218 7 residues pruned to eliminate duplicates Z: 9 9.271 1.582 0.507 0.616 1.000 0.625 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 4.776 1.493 0.578 0.497 0.750 0.500 N 0.959 9 residues pruned to eliminate duplicates Z: 8 8.455 1.639 0.567 0.646 1.000 0.571 N 1.086 8 residues pruned to eliminate duplicates Z: 12 4.992 1.510 0.382 0.389 0.818 0.091 N 0.991 12 residues pruned to eliminate duplicates Z: 9 7.338 1.696 0.310 0.587 0.875 0.500 N 1.228 9 residues pruned to eliminate duplicates Z: 12 6.346 1.667 0.235 0.401 0.818 0.364 CA 1.260 12 residues pruned to eliminate duplicates Z: 12 7.870 1.533 0.643 0.576 0.909 0.455 CB 0.963 12 residues pruned to eliminate duplicates Z: 11 9.400 1.717 0.661 0.667 0.900 0.600 N 0.993 11 residues pruned to eliminate duplicates Z: 14 9.778 1.576 0.596 0.498 1.000 0.385 N 1.080 26 residues pruned to eliminate duplicates Z: 6 7.500 1.937 0.222 0.611 1.000 0.800 N 1.276 Z: 6 9.641 2.020 0.103 0.819 1.000 1.000 CB 1.467 6 residues pruned to eliminate duplicates 6 1.379 1.415 1.079 0.141 0.600 0.200 N 0.545 ? Z: 10 5.823 1.699 0.595 0.434 0.667 0.444 CB 1.149 10 residues pruned to eliminate duplicates Z: 11 6.275 1.875 0.053 0.503 0.900 0.500 CB 1.114 11 residues pruned to eliminate duplicates Z: 12 6.016 1.776 0.107 0.422 0.909 0.455 CB 1.101 12 residues pruned to eliminate duplicates Z: 11 2.872 1.681 0.014 0.505 0.600 0.400 CB 0.884 11 residues pruned to eliminate duplicates Z: 11 6.773 1.870 0.315 0.472 0.800 0.500 CB 1.120 11 residues pruned to eliminate duplicates Z: 12 7.468 1.760 0.481 0.476 0.727 0.364 CB 1.217 11 residues pruned to eliminate duplicates Z: 6 3.804 1.595 0.952 0.465 0.800 0.000 N 0.708 6 residues pruned to eliminate duplicates Z: 13 4.859 1.755 0.337 0.293 0.833 0.250 CB 0.905 13 residues pruned to eliminate duplicates Z: 16 5.661 1.752 0.431 0.351 0.667 0.267 CB 1.027 16 residues pruned to eliminate duplicates Z: 6 7.667 1.802 0.385 0.634 0.800 0.400 N 1.514 Z: 8 11.311 1.702 0.717 0.777 1.000 0.571 CB 1.145 6 residues pruned to eliminate duplicates Z: 6 10.972 1.790 0.769 0.847 0.800 0.600 O 1.438 6 residues pruned to eliminate duplicates Z: 7 10.412 1.874 0.363 0.833 0.833 0.500 CB 1.497 7 residues pruned to eliminate duplicates Z: 6 4.022 1.936 0.118 0.411 0.600 0.200 CB 1.521 4 residues pruned to eliminate duplicates Z: 6 3.324 1.909 -0.108 0.385 0.800 0.400 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 4.955 2.167 0.319 0.768 0.600 0.600 N 1.019 6 residues pruned to eliminate duplicates Z: 13 6.704 1.829 0.610 0.420 0.833 0.833 CB 0.857 12 residues pruned to eliminate duplicates Z: 9 9.506 2.000 0.613 0.799 0.625 0.500 CB 1.283 9 residues pruned to eliminate duplicates Z: 12 10.998 2.034 0.559 0.602 0.818 0.545 N 1.160 14 residues pruned to eliminate duplicates Z: 8 8.925 1.986 0.303 0.676 0.857 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 20 12.363 1.975 0.416 0.484 0.789 0.526 N 1.305 15 residues pruned to eliminate duplicates Z: 9 9.862 1.760 0.465 0.798 0.875 0.625 CB 1.191 9 residues pruned to eliminate duplicates Z: 18 10.637 1.902 0.523 0.480 0.765 0.471 CB 1.189 18 residues pruned to eliminate duplicates Z: 19 11.485 1.892 0.399 0.502 0.722 0.500 N 1.414 18 residues pruned to eliminate duplicates Z: 16 14.293 1.942 0.340 0.788 0.867 0.600 CB 1.270 14 residues pruned to eliminate duplicates Z: 11 12.568 1.853 0.490 0.731 0.900 0.500 CB 1.299 10 residues pruned to eliminate duplicates Z: 6 6.881 1.669 0.266 0.757 1.000 0.400 CB 1.160 6 residues pruned to eliminate duplicates Z: 7 4.389 2.146 0.269 0.469 0.833 0.500 CB 0.815 Z: 6 2.908 1.698 0.053 0.165 0.800 0.000 N 1.367 Z: 6 8.708 1.829 0.422 0.598 1.000 0.200 CB 1.364 4 residues pruned to eliminate duplicates Z: 8 10.649 1.826 0.577 0.686 0.857 0.571 CA 1.376 6 residues pruned to eliminate duplicates Z: 8 7.154 1.586 0.219 0.801 1.000 0.714 CB 1.075 10 residues pruned to eliminate duplicates Z: 8 10.758 1.737 0.463 0.785 1.000 0.571 N 1.246 7 residues pruned to eliminate duplicates Z: 9 12.538 1.772 0.383 0.825 1.000 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 6 6.687 1.705 0.449 0.788 1.000 0.600 CB 0.940 5 residues pruned to eliminate duplicates Z: 15 12.005 1.916 0.182 0.759 0.857 0.643 CB 1.313 14 residues pruned to eliminate duplicates Z: 13 15.058 1.918 0.532 0.856 0.917 0.750 CB 1.190 14 residues pruned to eliminate duplicates Z: 15 15.168 1.865 0.453 0.814 1.000 0.643 CB 1.138 15 residues pruned to eliminate duplicates Z: 12 13.721 1.891 0.419 0.829 1.000 0.727 CB 1.160 12 residues pruned to eliminate duplicates Z: 21 11.766 1.763 0.385 0.572 0.850 0.650 CB 1.183 21 residues pruned to eliminate duplicates Z: 17 15.488 1.810 0.308 0.732 1.000 0.625 CB 1.327 17 residues pruned to eliminate duplicates Z: 11 10.779 1.966 0.380 0.479 0.900 0.400 CB 1.425 11 residues pruned to eliminate duplicates Z: 10 14.350 2.030 0.759 0.806 0.889 0.667 N 1.154 10 residues pruned to eliminate duplicates Z: 7 11.006 2.080 0.221 0.842 1.000 1.000 CA 1.319 7 residues pruned to eliminate duplicates Z: 12 9.588 1.855 0.229 0.637 0.909 0.636 CB 1.227 12 residues pruned to eliminate duplicates Z: 10 10.109 2.080 0.542 0.593 0.778 0.667 CB 1.235 10 residues pruned to eliminate duplicates Z: 11 14.660 1.939 0.702 0.808 0.800 0.700 CB 1.343 11 residues pruned to eliminate duplicates Z: 13 13.051 1.806 0.515 0.625 0.917 0.500 CB 1.335 13 residues pruned to eliminate duplicates Z: 9 5.127 1.905 0.043 0.749 0.750 0.625 N 0.973 9 residues pruned to eliminate duplicates Z: 7 6.964 1.984 0.431 0.577 0.667 0.667 N 1.395 7 residues pruned to eliminate duplicates Z: 8 8.148 1.976 0.581 0.675 0.857 0.714 N 0.979 8 residues pruned to eliminate duplicates Z: 13 8.958 1.825 0.354 0.591 0.917 0.667 CB 1.047 13 residues pruned to eliminate duplicates Z: 8 4.897 1.969 0.553 0.322 0.714 0.571 N 1.031 Z: 15 14.883 1.675 0.434 0.880 1.000 1.000 N 1.200 25 residues pruned to eliminate duplicates Z: 13 13.435 1.741 0.296 0.770 1.000 0.833 N 1.353 14 residues pruned to eliminate duplicates Z: 14 11.667 1.796 0.103 0.872 1.000 1.000 N 1.191 14 residues pruned to eliminate duplicates Z: 10 8.765 1.861 0.040 0.588 1.000 0.778 CB 1.388 10 residues pruned to eliminate duplicates Z: 12 6.113 1.831 0.290 0.673 0.727 0.364 CB 0.914 12 residues pruned to eliminate duplicates Z: 9 5.206 1.598 0.432 0.346 0.875 0.375 CB 1.087 370 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 8 E: 9 F: 10 G: 6 H: 9 I: 6 J: 7 K: 6 L: 10 M: 7 N: 10 O: 7 P: 7 Q: 17 R: 9 S: 13 T: 10 U: 7 V: 8 W: 10 X: 12 Y: 6 Z: 12 Z: 17 Z: 29 Z: 6 Z: 18 Z: 8 Z: 22 Z: 10 Z: 15 Z: 15 CC for partial structure against native data = 10.56 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.515, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6659 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1058 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.453 1.965 0.477 0.768 1.000 0.600 CA 1.328 B: 6 9.349 1.935 0.833 0.638 0.800 0.600 CB 1.295 C: 11 10.380 1.954 0.389 0.686 0.800 0.700 CB 1.274 11 residues pruned to eliminate duplicates D: 15 10.845 1.935 0.226 0.726 0.857 0.714 CB 1.163 E: 6 3.789 1.833 -0.272 0.738 1.000 1.000 CB 1.026 F: 7 11.989 2.251 0.075 0.885 1.000 1.000 CB 1.461 7 residues pruned to eliminate duplicates G: 9 8.436 1.827 0.519 0.729 0.750 0.625 CB 1.166 9 residues pruned to eliminate duplicates H: 9 7.179 1.910 0.341 0.621 0.750 0.375 CB 1.179 I: 6 8.398 1.879 0.737 0.712 0.800 0.400 N 1.187 6 residues pruned to eliminate duplicates J: 7 2.644 1.695 -0.205 0.406 0.833 0.500 CB 1.061 K: 13 10.895 1.893 0.320 0.895 0.917 0.750 CB 0.985 L: 7 9.486 1.794 0.582 0.744 0.833 0.500 C 1.316 7 residues pruned to eliminate duplicates M: 7 5.715 2.029 -0.077 0.631 0.833 0.333 CB 1.322 N: 6 4.069 1.747 0.033 0.637 0.600 0.400 O 1.478 O: 8 7.629 2.012 0.240 0.386 0.857 0.571 N 1.523 P: 6 3.358 1.805 0.356 0.290 0.600 0.600 N 1.295 Q: 10 10.973 1.755 0.358 0.710 0.889 0.444 CB 1.426 R: 8 8.013 1.981 0.772 0.530 0.714 0.571 CB 1.173 6 0.978 1.722 0.626 0.415 0.600 0.200 CB 0.285 ? S: 8 10.644 1.979 0.060 0.874 1.000 0.857 N 1.396 T: 9 8.166 1.763 0.284 0.520 0.875 0.750 CA 1.429 9 residues pruned to eliminate duplicates U: 6 12.840 1.859 0.811 0.755 1.000 0.800 CB 1.359 V: 9 16.282 2.233 0.460 0.584 1.000 0.625 CB 1.629 W: 6 15.763 2.168 0.593 0.870 1.000 1.000 CB 1.490 8 residues pruned to eliminate duplicates X: 6 3.338 1.891 -0.110 0.460 1.000 0.800 CB 0.924 Y: 7 5.989 1.807 0.042 0.468 1.000 0.833 N 1.341 Z: 11 5.361 1.717 0.109 0.282 0.800 0.400 CB 1.422 7 residues pruned to eliminate duplicates Z: 8 4.233 1.677 0.521 0.653 0.857 0.714 CB 0.634 Z: 6 3.643 1.672 0.053 0.399 0.800 0.400 CB 1.287 4 residues pruned to eliminate duplicates 6 1.886 1.811 -0.429 0.783 1.000 0.800 CB 0.636 ? Z: 6 7.806 1.497 0.547 0.823 1.000 0.800 CB 1.139 Z: 8 4.631 1.853 0.148 0.316 0.714 0.571 CB 1.412 Z: 13 7.027 1.667 0.294 0.364 0.833 0.500 O 1.306 Z: 9 7.504 1.827 0.551 0.429 0.750 0.375 CB 1.344 Z: 9 5.272 1.892 0.431 0.475 0.750 0.375 CB 0.942 8 residues pruned to eliminate duplicates Z: 8 7.094 1.807 0.421 0.454 0.714 0.571 N 1.532 7 residues pruned to eliminate duplicates Z: 7 5.291 1.761 0.191 0.288 1.000 0.667 CB 1.306 5 residues pruned to eliminate duplicates Z: 6 7.543 1.665 0.518 0.492 1.000 0.800 CB 1.346 Z: 9 10.644 1.805 0.568 0.631 0.875 0.750 CB 1.344 9 residues pruned to eliminate duplicates Z: 9 10.649 1.982 0.269 0.518 1.000 0.625 N 1.470 14 residues pruned to eliminate duplicates Z: 7 7.773 1.858 0.614 0.825 0.833 0.833 N 0.958 7 residues pruned to eliminate duplicates Z: 7 3.161 1.714 -0.279 0.777 1.000 0.833 CB 0.818 6 residues pruned to eliminate duplicates Z: 6 6.739 2.009 0.065 0.740 0.800 0.800 N 1.419 5 residues pruned to eliminate duplicates Z: 6 3.936 1.895 0.240 0.322 0.600 0.400 CA 1.518 6 residues pruned to eliminate duplicates Z: 14 7.844 1.623 0.204 0.519 1.000 0.769 CB 1.093 Z: 6 2.203 1.721 -0.146 0.296 0.800 0.600 CB 1.053 Z: 11 4.825 1.857 0.579 0.321 0.700 0.600 CB 0.906 Z: 7 4.056 1.899 -0.401 0.751 0.833 0.833 CB 1.395 8 residues pruned to eliminate duplicates 6 1.931 1.671 0.068 0.352 0.800 0.600 CB 0.709 ? Z: 6 5.579 1.775 0.652 0.695 0.800 0.800 CB 0.890 5 residues pruned to eliminate duplicates Z: 6 3.957 1.688 0.583 0.320 1.000 0.400 CB 0.808 Z: 12 7.162 2.068 0.284 0.379 0.636 0.455 CB 1.454 Z: 10 5.456 1.966 0.728 0.264 0.667 0.444 CB 1.051 Z: 6 4.518 1.760 0.448 0.413 1.000 0.400 CB 0.869 Z: 7 14.738 2.021 0.663 0.742 1.000 0.667 CB 1.441 9 residues pruned to eliminate duplicates Z: 6 7.134 1.934 0.281 0.706 0.800 0.600 CB 1.335 6 residues pruned to eliminate duplicates Z: 11 10.854 1.549 0.852 0.806 0.900 0.600 CB 1.018 6 1.183 1.554 0.109 0.100 0.600 0.200 O 0.852 ? Z: 6 2.608 1.256 0.550 0.586 0.800 0.600 N 0.690 Z: 12 10.999 1.788 0.500 0.845 1.000 0.727 CB 0.920 11 residues pruned to eliminate duplicates Z: 7 5.084 1.584 0.760 0.471 0.667 0.333 N 1.150 Z: 6 3.866 1.576 0.375 0.390 0.800 0.600 CB 1.121 Z: 6 3.277 1.547 0.751 0.414 0.600 0.200 CB 0.987 6 residues pruned to eliminate duplicates 7 1.731 1.845 -0.022 0.330 0.667 0.333 CB 0.707 ? Z: 6 7.354 1.683 0.229 0.802 1.000 0.800 CB 1.222 6 residues pruned to eliminate duplicates 6 1.413 1.340 -0.137 0.404 0.800 0.600 CB 0.756 ? Z: 11 6.333 1.672 0.122 0.430 1.000 0.600 CB 1.148 Z: 6 3.423 1.361 0.362 0.384 1.000 0.400 CB 0.934 Z: 7 9.262 1.758 0.488 0.705 1.000 0.833 O 1.200 Z: 6 3.246 1.928 -0.011 0.558 0.800 0.800 CB 0.899 Z: 6 3.464 1.650 0.532 0.630 0.600 0.400 O 0.904 6 residues pruned to eliminate duplicates Z: 7 3.414 1.299 0.590 0.499 0.833 0.500 N 0.810 Z: 8 2.569 1.460 0.662 0.257 0.571 0.286 CB 0.926 8 residues pruned to eliminate duplicates Z: 7 4.960 1.858 -0.124 0.852 1.000 0.833 CB 0.921 Z: 7 7.761 1.911 0.569 0.411 0.833 0.333 CB 1.392 Z: 7 3.142 1.449 0.525 0.412 0.667 0.500 N 0.955 Z: 6 7.576 2.028 0.398 0.747 0.800 0.800 N 1.198 Z: 8 5.328 2.034 0.040 0.420 0.714 0.571 CB 1.449 Z: 6 3.066 1.549 0.242 0.548 1.000 0.800 CB 0.680 Z: 8 6.405 1.712 0.083 0.630 0.857 0.714 CB 1.348 8 residues pruned to eliminate duplicates Z: 18 12.642 1.935 0.877 0.350 0.765 0.471 CB 1.299 14 residues pruned to eliminate duplicates Z: 10 12.289 1.947 0.420 0.650 1.000 0.778 CB 1.288 10 residues pruned to eliminate duplicates Z: 6 11.385 2.323 0.586 0.762 0.800 0.800 CB 1.369 6 residues pruned to eliminate duplicates Z: 9 5.059 1.802 0.213 0.443 0.750 0.250 CB 1.158 Z: 12 6.279 1.755 0.636 0.549 0.727 0.636 CB 0.865 12 residues pruned to eliminate duplicates Z: 6 5.291 1.688 0.440 0.471 0.800 0.600 N 1.253 Z: 7 2.739 1.469 0.147 0.322 1.000 0.833 C 0.807 Z: 6 2.442 1.741 0.121 0.746 0.800 0.800 CB 0.561 7 residues pruned to eliminate duplicates Z: 8 9.724 1.579 0.919 0.617 0.857 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 10.638 1.744 0.384 0.820 1.000 1.000 O 1.263 7 residues pruned to eliminate duplicates Z: 10 11.140 1.918 0.246 0.719 0.889 0.556 CB 1.434 9 residues pruned to eliminate duplicates Z: 10 4.303 1.608 0.376 0.367 0.667 0.333 N 1.122 Z: 7 6.068 1.678 0.506 0.608 0.833 0.500 N 1.062 Z: 9 2.519 1.472 0.106 0.391 0.750 0.750 CB 0.819 6 0.283 1.686 -0.404 0.313 0.800 0.600 CB 0.194 ? 6 1.723 1.429 0.022 0.383 0.600 0.200 CB 0.996 ? Z: 7 5.414 2.066 0.369 0.324 0.667 0.333 CB 1.423 7 residues pruned to eliminate duplicates Z: 7 6.354 1.611 0.009 0.797 1.000 0.667 N 1.230 5 residues pruned to eliminate duplicates Z: 10 6.433 1.635 0.360 0.455 0.889 0.444 CB 1.136 Z: 7 6.380 1.655 0.604 0.665 0.833 0.500 CB 1.010 Z: 8 4.043 1.572 -0.008 0.583 0.857 0.571 CB 1.055 Z: 6 3.407 1.463 1.081 0.321 0.600 0.400 CB 1.015 Z: 14 9.668 1.809 0.508 0.299 0.846 0.385 N 1.453 12 residues pruned to eliminate duplicates Z: 7 3.150 1.608 0.607 0.222 1.000 0.500 CB 0.690 7 residues pruned to eliminate duplicates Z: 7 4.413 1.769 0.288 0.619 0.833 0.500 CB 0.848 7 1.688 1.353 0.294 0.306 1.000 0.500 N 0.488 ? Z: 7 3.548 1.629 0.711 0.402 0.667 0.500 C 0.865 6 1.208 1.748 -0.174 0.503 0.600 0.600 CB 0.622 ? Z: 6 3.930 1.496 0.595 0.299 0.800 0.400 C 1.152 Z: 7 3.372 1.570 0.137 0.295 1.000 0.667 CB 0.970 Z: 6 3.329 1.746 0.285 0.808 1.000 0.800 CB 0.508 Z: 6 5.593 2.244 0.156 0.439 0.800 0.400 CB 1.284 6 residues pruned to eliminate duplicates Z: 10 6.078 1.697 0.540 0.421 0.667 0.333 CB 1.263 Z: 6 5.432 1.762 0.183 0.742 1.000 0.800 CB 0.938 6 residues pruned to eliminate duplicates Z: 8 2.711 1.343 0.343 0.210 0.714 0.286 N 1.120 Z: 7 4.195 1.637 0.298 0.293 0.667 0.500 C 1.524 Z: 6 5.612 1.356 1.098 0.459 1.000 0.400 CB 0.920 6 residues pruned to eliminate duplicates Z: 7 2.062 1.385 0.190 0.239 0.667 0.333 CB 1.037 6 1.835 1.550 0.508 0.260 0.600 0.400 CB 0.770 ? Z: 10 11.364 1.893 0.457 0.578 1.000 0.556 CB 1.274 8 residues pruned to eliminate duplicates Z: 11 4.712 1.663 0.373 0.306 0.700 0.400 CB 1.156 Z: 6 6.409 1.622 0.839 0.648 0.800 0.600 N 1.046 7 residues pruned to eliminate duplicates 6 1.991 1.527 -0.141 0.589 1.000 0.800 CB 0.624 ? Z: 6 2.082 1.525 0.852 0.280 1.000 0.400 CB 0.423 Z: 7 4.338 1.682 0.030 0.493 0.833 0.500 CB 1.236 Z: 6 6.222 1.659 0.366 0.505 1.000 0.800 N 1.222 6 residues pruned to eliminate duplicates Z: 12 10.770 1.888 0.352 0.694 0.909 0.545 CB 1.172 12 residues pruned to eliminate duplicates Z: 9 4.110 1.596 0.414 0.365 0.750 0.375 CB 0.992 8 residues pruned to eliminate duplicates Z: 10 3.031 1.649 -0.080 0.378 0.778 0.444 N 0.975 Z: 8 3.651 1.694 0.294 0.423 0.714 0.286 CB 0.955 Z: 7 3.169 1.694 0.505 0.461 0.833 0.500 CB 0.633 Z: 6 5.647 1.525 0.574 0.374 1.000 0.400 N 1.203 Z: 6 4.260 1.594 0.484 0.661 0.600 0.400 CB 1.156 Z: 7 4.812 1.559 -0.083 0.645 1.000 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 9 3.234 1.466 -0.001 0.312 0.875 0.375 O 1.100 7 residues pruned to eliminate duplicates Z: 7 6.271 1.464 1.019 0.397 0.833 0.500 CA 1.159 Z: 6 2.266 1.269 0.842 0.382 0.600 0.600 CB 0.819 Z: 17 6.415 1.736 0.211 0.256 0.750 0.312 N 1.345 17 residues pruned to eliminate duplicates Z: 6 4.292 1.285 0.759 0.502 0.800 0.600 O 1.059 Z: 7 6.309 1.808 0.512 0.828 0.667 0.500 N 1.064 7 0.634 1.162 0.019 0.246 0.667 0.500 CB 0.440 ? 8 1.999 1.806 0.129 0.242 0.571 0.429 CB 0.875 ? Z: 7 2.609 1.541 0.819 0.248 0.500 0.333 CA 1.017 Z: 6 2.949 1.315 0.525 0.562 1.000 0.200 CB 0.619 Z: 8 8.808 2.002 0.153 0.700 1.000 0.571 CB 1.201 Z: 8 4.784 2.068 -0.104 0.401 0.857 0.286 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 3.261 1.655 0.416 0.257 0.714 0.429 CB 0.972 Z: 6 2.986 1.917 0.182 0.100 0.600 0.400 O 1.637 Z: 6 4.360 2.128 0.042 0.817 1.000 1.000 CB 0.668 6 residues pruned to eliminate duplicates Z: 7 11.296 2.196 0.273 0.705 0.833 0.667 CB 1.643 7 residues pruned to eliminate duplicates Z: 8 5.663 1.740 0.216 0.790 1.000 0.857 N 0.784 Z: 10 3.476 1.279 0.733 0.223 0.889 0.444 CB 0.814 Z: 8 4.278 1.713 0.015 0.354 0.857 0.571 CB 1.270 6 residues pruned to eliminate duplicates Z: 6 2.935 1.575 -0.038 0.326 0.800 0.400 O 1.311 7 1.980 1.678 -0.050 0.209 0.667 0.167 CB 1.073 ? Z: 15 13.100 1.790 0.490 0.792 1.000 0.786 CB 1.016 14 residues pruned to eliminate duplicates 6 1.744 1.289 -0.054 0.423 1.000 1.000 N 0.693 ? Z: 10 5.235 1.624 -0.014 0.408 1.000 0.444 N 1.199 Z: 6 3.410 1.650 -0.291 0.658 1.000 0.600 CB 1.126 9 1.820 1.254 0.578 0.291 0.625 0.375 N 0.658 ? Z: 7 3.966 1.380 0.488 0.402 0.833 0.667 CB 1.049 7 0.925 0.892 0.825 0.507 0.667 0.500 C 0.345 ? Z: 16 9.330 1.945 0.362 0.397 0.733 0.333 N 1.383 16 residues pruned to eliminate duplicates Z: 9 6.330 1.487 0.281 0.519 0.875 0.500 CA 1.317 6 1.411 1.318 -0.014 0.421 0.800 0.200 O 0.659 ? Z: 10 8.277 1.790 0.578 0.498 0.889 0.667 CB 1.101 Z: 9 3.710 1.469 0.503 0.240 0.750 0.500 O 1.070 Z: 12 5.894 1.386 0.669 0.389 0.909 0.545 CB 0.950 Z: 9 3.591 1.513 -0.004 0.424 0.875 0.375 CB 1.042 9 residues pruned to eliminate duplicates Z: 6 5.137 1.869 0.470 0.382 1.000 0.600 CB 0.949 Z: 6 2.909 1.265 0.509 0.626 0.800 0.600 C 0.757 Z: 13 5.990 1.545 0.587 0.351 0.750 0.333 N 1.105 11 residues pruned to eliminate duplicates Z: 7 3.626 1.630 -0.338 0.703 0.833 0.833 O 1.370 8 residues pruned to eliminate duplicates Z: 9 4.012 1.541 0.320 0.401 0.750 0.625 CB 1.032 Z: 6 2.020 1.263 0.294 0.568 0.600 0.600 O 0.862 Z: 7 2.280 1.185 0.304 0.302 0.833 0.333 CB 0.901 Z: 6 2.078 1.224 -0.027 0.351 1.000 0.400 CB 0.918 Z: 8 3.576 1.172 0.660 0.625 0.714 0.714 CA 0.865 Z: 6 5.495 1.401 0.531 0.693 0.800 0.600 N 1.201 6 0.906 1.177 0.408 0.402 0.800 0.400 CB 0.339 ? 6 1.750 1.761 -0.127 0.100 0.600 0.400 O 1.414 ? Z: 8 2.826 1.297 0.224 0.303 0.857 0.571 CB 0.977 Z: 7 2.424 1.263 0.465 0.342 0.667 0.500 CB 0.952 6 0.589 1.310 0.463 0.760 0.600 0.400 CB 0.182 ? Z: 10 2.552 1.325 0.368 0.166 0.778 0.444 N 0.906 Z: 7 3.425 1.490 0.511 0.350 0.667 0.667 C 1.097 6 1.871 1.413 0.324 0.294 0.600 0.400 CB 0.939 ? Z: 10 6.382 1.813 0.382 0.522 0.778 0.222 CB 1.069 9 residues pruned to eliminate duplicates Z: 6 4.243 1.439 0.950 0.530 0.800 0.800 CB 0.821 Z: 8 3.590 1.587 0.247 0.333 0.714 0.143 CB 1.153 Using tripeptides from previous cycle as seeds 6 1.110 1.695 -0.396 0.144 0.800 0.200 CB 0.943 ? Z: 6 3.889 1.364 0.461 0.420 1.000 0.600 O 0.948 6 residues pruned to eliminate duplicates 6 1.930 1.420 0.751 0.311 0.800 0.400 CB 0.535 ? Z: 8 6.417 1.616 0.673 0.474 0.857 0.571 N 1.074 Z: 8 4.456 1.567 0.168 0.414 0.857 0.714 N 1.175 8 residues pruned to eliminate duplicates Z: 6 3.741 1.439 0.114 0.406 1.000 0.400 O 1.153 6 residues pruned to eliminate duplicates Z: 8 3.846 1.520 -0.023 0.557 0.714 0.714 O 1.297 8 residues pruned to eliminate duplicates Z: 7 2.522 1.482 0.393 0.083 0.833 0.167 CB 1.025 Z: 7 2.701 1.203 0.580 0.495 1.000 0.167 O 0.583 Z: 6 3.448 1.532 0.018 0.402 1.000 0.800 N 1.096 6 residues pruned to eliminate duplicates Z: 11 5.902 1.632 0.170 0.611 1.000 0.400 CB 0.880 16 residues pruned to eliminate duplicates Z: 6 5.087 1.522 0.777 0.396 1.000 0.400 O 0.939 6 residues pruned to eliminate duplicates Z: 9 5.382 1.743 0.258 0.442 0.750 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 8 13.050 1.867 0.297 0.730 1.000 0.714 CB 1.656 10 residues pruned to eliminate duplicates Z: 6 5.617 2.043 0.135 0.316 1.000 0.600 CB 1.327 Z: 6 3.126 1.645 0.318 0.417 0.800 0.600 N 0.879 6 residues pruned to eliminate duplicates Z: 6 12.100 2.316 0.097 0.743 1.000 0.600 N 1.714 15 residues pruned to eliminate duplicates Z: 6 7.317 1.951 0.635 0.325 1.000 0.400 CB 1.244 6 residues pruned to eliminate duplicates Z: 9 4.749 1.724 0.497 0.443 0.750 0.500 CB 0.919 9 residues pruned to eliminate duplicates Z: 11 7.787 1.757 0.705 0.499 0.900 0.600 CB 0.914 11 residues pruned to eliminate duplicates Z: 6 5.270 1.941 0.207 0.550 0.800 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 6 3.724 2.014 -0.157 0.621 0.800 0.400 CB 1.094 Z: 10 6.776 1.865 -0.024 0.591 0.889 0.444 CB 1.279 15 residues pruned to eliminate duplicates Z: 8 2.664 1.849 -0.192 0.553 0.571 0.429 CB 1.120 Z: 9 15.411 1.903 0.602 0.815 1.000 0.875 N 1.360 18 residues pruned to eliminate duplicates Z: 8 14.697 2.077 0.551 0.836 0.857 0.857 N 1.506 8 residues pruned to eliminate duplicates Z: 7 16.318 2.154 0.485 0.836 1.000 0.833 CB 1.559 9 residues pruned to eliminate duplicates Z: 7 9.556 1.997 0.589 0.782 1.000 1.000 N 0.959 6 residues pruned to eliminate duplicates Z: 8 11.716 1.879 0.896 0.781 1.000 0.714 N 0.971 7 residues pruned to eliminate duplicates Z: 7 13.549 1.935 0.759 0.758 1.000 0.833 N 1.292 7 residues pruned to eliminate duplicates Z: 7 15.586 1.929 0.917 0.792 1.000 0.667 CB 1.332 7 residues pruned to eliminate duplicates Z: 7 12.692 1.957 0.916 0.781 1.000 0.833 N 1.079 7 residues pruned to eliminate duplicates Z: 7 8.118 1.921 0.495 0.437 0.833 0.333 N 1.478 9 residues pruned to eliminate duplicates Z: 7 5.838 1.800 0.711 0.327 0.833 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 10 7.557 1.843 0.391 0.451 0.889 0.444 CB 1.161 11 residues pruned to eliminate duplicates Z: 7 7.114 1.374 0.797 0.740 1.000 0.167 N 0.949 Z: 8 6.996 1.724 0.898 0.419 0.857 0.857 N 1.026 6 residues pruned to eliminate duplicates Z: 7 6.796 1.418 0.732 0.610 1.000 0.333 N 1.017 7 residues pruned to eliminate duplicates Z: 6 6.399 1.605 0.704 0.511 1.000 0.200 O 1.035 6 residues pruned to eliminate duplicates Z: 9 8.770 1.739 0.626 0.433 1.000 0.625 N 1.175 8 residues pruned to eliminate duplicates Z: 6 3.477 1.655 0.018 0.367 0.800 0.200 N 1.332 6 residues pruned to eliminate duplicates Z: 13 8.770 1.767 0.526 0.500 0.750 0.333 N 1.251 23 residues pruned to eliminate duplicates Z: 8 8.307 1.635 0.395 0.800 1.000 0.571 CB 1.059 8 residues pruned to eliminate duplicates Z: 6 5.278 1.872 0.124 0.690 0.800 0.400 N 1.178 6 residues pruned to eliminate duplicates Z: 9 12.057 1.799 0.525 0.676 1.000 0.750 N 1.321 9 residues pruned to eliminate duplicates Z: 8 2.638 1.399 0.381 0.431 0.857 0.714 CB 0.647 8 residues pruned to eliminate duplicates Z: 10 12.862 1.824 0.405 0.683 1.000 0.889 N 1.414 10 residues pruned to eliminate duplicates Z: 11 8.592 1.590 0.115 0.733 1.000 0.700 CB 1.244 11 residues pruned to eliminate duplicates Z: 7 4.817 1.892 0.368 0.445 0.667 0.500 N 1.206 7 residues pruned to eliminate duplicates Z: 10 3.831 1.871 0.060 0.329 0.556 0.444 CB 1.398 10 residues pruned to eliminate duplicates Z: 8 4.026 1.747 0.237 0.408 0.714 0.429 N 1.086 8 residues pruned to eliminate duplicates Z: 7 7.141 2.014 0.433 0.507 0.833 0.500 N 1.204 7 residues pruned to eliminate duplicates Z: 6 9.239 1.984 0.176 0.821 1.000 0.800 N 1.341 6 residues pruned to eliminate duplicates Z: 9 7.710 1.680 0.577 0.745 0.750 0.500 CB 1.102 5 residues pruned to eliminate duplicates Z: 12 8.414 1.659 0.523 0.773 0.727 0.545 CB 1.084 10 residues pruned to eliminate duplicates Z: 7 5.092 1.423 0.440 0.806 1.000 0.500 CA 0.777 8 residues pruned to eliminate duplicates Z: 9 5.197 1.346 0.652 0.711 0.750 0.500 CB 0.909 9 residues pruned to eliminate duplicates Z: 7 9.501 1.667 0.763 0.502 1.000 0.333 CB 1.318 Z: 8 6.792 1.582 0.290 0.718 0.857 0.571 O 1.205 8 residues pruned to eliminate duplicates Z: 7 4.753 1.643 0.589 0.613 1.000 0.833 N 0.668 7 residues pruned to eliminate duplicates Z: 8 5.998 1.686 0.572 0.518 0.857 0.571 N 0.980 8 residues pruned to eliminate duplicates Z: 10 9.388 2.097 0.235 0.522 0.889 0.444 CB 1.329 10 residues pruned to eliminate duplicates Z: 17 10.664 2.092 0.262 0.514 0.875 0.375 CB 1.138 14 residues pruned to eliminate duplicates Z: 10 10.062 1.984 0.160 0.649 0.889 0.333 CB 1.427 10 residues pruned to eliminate duplicates Z: 13 10.025 2.131 0.381 0.438 0.833 0.333 CB 1.258 13 residues pruned to eliminate duplicates Z: 12 12.879 2.238 0.279 0.543 0.909 0.455 CB 1.432 15 residues pruned to eliminate duplicates Z: 8 12.169 2.290 0.150 0.585 1.000 0.571 N 1.610 9 residues pruned to eliminate duplicates Z: 10 15.299 2.199 0.565 0.550 0.889 0.556 CB 1.588 9 residues pruned to eliminate duplicates Z: 10 13.391 2.070 0.470 0.630 0.889 0.444 CB 1.460 10 residues pruned to eliminate duplicates Z: 13 13.411 2.235 0.632 0.513 0.917 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 12 6.375 1.764 0.458 0.250 0.818 0.636 O 1.218 Z: 8 6.950 1.355 0.530 0.750 1.000 0.571 CA 1.014 7 residues pruned to eliminate duplicates Z: 12 16.436 1.895 0.381 0.785 1.000 0.909 CA 1.474 24 residues pruned to eliminate duplicates Z: 12 18.783 1.892 0.738 0.783 0.909 0.909 CA 1.477 12 residues pruned to eliminate duplicates Z: 9 13.762 2.024 0.658 0.726 0.875 0.625 N 1.352 9 residues pruned to eliminate duplicates Z: 11 11.518 2.172 0.323 0.621 0.800 0.700 N 1.413 11 residues pruned to eliminate duplicates Z: 9 6.504 2.265 0.243 0.549 0.750 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 12 9.526 2.131 0.314 0.421 0.818 0.273 N 1.361 12 residues pruned to eliminate duplicates Z: 12 7.574 2.285 0.159 0.339 0.818 0.364 CB 1.256 12 residues pruned to eliminate duplicates Z: 14 8.319 2.245 0.150 0.316 0.769 0.462 CB 1.423 24 residues pruned to eliminate duplicates Z: 8 10.495 1.951 0.291 0.644 0.857 0.571 CB 1.606 14 residues pruned to eliminate duplicates Z: 7 5.839 1.832 -0.121 0.671 0.833 0.667 CB 1.516 7 residues pruned to eliminate duplicates Z: 6 4.963 1.969 0.015 0.459 0.800 0.600 N 1.448 6 residues pruned to eliminate duplicates Z: 14 7.469 1.825 0.250 0.460 0.923 0.462 CB 1.025 9 residues pruned to eliminate duplicates Z: 6 4.532 1.899 -0.114 0.596 1.000 0.600 CB 1.099 6 residues pruned to eliminate duplicates 7 1.726 1.890 0.219 0.596 0.333 0.167 CB 0.836 ? Z: 8 4.129 1.838 0.287 0.444 0.571 0.143 CB 1.223 8 residues pruned to eliminate duplicates Z: 11 5.410 1.776 0.073 0.285 0.900 0.300 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 5.779 1.983 0.332 0.484 1.000 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 9 10.379 2.105 0.535 0.448 0.875 0.375 CB 1.370 16 residues pruned to eliminate duplicates Z: 6 2.070 1.889 0.100 0.378 0.800 0.000 CB 0.635 6 residues pruned to eliminate duplicates Z: 8 4.448 1.985 0.336 0.336 0.857 0.571 CB 0.885 8 residues pruned to eliminate duplicates Z: 10 6.691 1.853 0.520 0.327 0.667 0.556 CB 1.436 6 residues pruned to eliminate duplicates Z: 7 5.367 1.401 0.328 0.725 1.000 0.500 N 0.961 Z: 11 8.371 1.439 0.583 0.734 0.900 0.500 N 1.046 7 residues pruned to eliminate duplicates Z: 11 4.495 1.372 0.392 0.622 0.800 0.700 N 0.829 11 residues pruned to eliminate duplicates Z: 6 7.421 2.110 -0.053 0.615 0.800 0.800 O 1.862 5 residues pruned to eliminate duplicates Z: 6 11.159 2.015 0.212 0.644 1.000 0.600 O 1.787 17 residues pruned to eliminate duplicates Z: 6 5.726 1.906 0.099 0.706 0.800 0.800 N 1.267 6 residues pruned to eliminate duplicates Z: 7 5.569 1.766 0.230 0.377 0.833 0.500 CB 1.432 7 residues pruned to eliminate duplicates Z: 7 2.818 1.556 -0.004 0.403 1.000 0.333 CB 0.823 3 residues pruned to eliminate duplicates Z: 6 3.113 1.846 -0.154 0.488 0.800 0.600 O 1.128 6 residues pruned to eliminate duplicates Z: 10 7.557 1.930 0.318 0.466 0.778 0.556 CB 1.318 10 residues pruned to eliminate duplicates Z: 13 6.156 1.868 0.008 0.366 0.833 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 10 5.701 1.986 0.090 0.375 0.778 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 9 5.809 2.004 0.297 0.430 0.750 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 3.173 2.001 0.015 0.216 0.571 0.286 CB 1.443 8 residues pruned to eliminate duplicates Z: 9 6.712 2.038 0.123 0.482 0.875 0.625 CB 1.207 9 residues pruned to eliminate duplicates Z: 10 7.085 1.852 0.420 0.440 0.778 0.333 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 8.116 1.989 0.293 0.494 0.875 0.250 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 5.228 1.626 0.088 0.448 0.857 0.000 CB 1.374 Z: 6 9.274 1.984 0.521 0.711 0.800 0.400 N 1.418 5 residues pruned to eliminate duplicates Z: 8 11.795 1.875 0.220 0.834 1.000 0.429 O 1.461 7 residues pruned to eliminate duplicates Z: 6 14.425 1.921 0.726 0.802 1.000 0.200 N 1.495 7 residues pruned to eliminate duplicates Z: 9 15.237 1.714 0.663 0.835 1.000 0.625 CB 1.416 8 residues pruned to eliminate duplicates Z: 9 9.745 1.624 0.367 0.771 1.000 0.500 O 1.221 9 residues pruned to eliminate duplicates Z: 7 12.974 1.881 0.627 0.850 1.000 0.667 CB 1.282 9 residues pruned to eliminate duplicates Z: 8 8.357 1.962 0.542 0.638 0.714 0.429 N 1.285 7 residues pruned to eliminate duplicates Z: 11 9.450 1.945 0.453 0.629 0.900 0.400 N 1.041 8 residues pruned to eliminate duplicates Z: 6 6.192 1.829 0.616 0.750 0.600 0.400 CB 1.249 7 residues pruned to eliminate duplicates Z: 13 9.746 1.793 0.262 0.770 0.833 0.417 N 1.175 11 residues pruned to eliminate duplicates Z: 10 7.957 1.830 0.446 0.806 0.778 0.667 N 0.987 10 residues pruned to eliminate duplicates Z: 12 9.361 1.693 0.517 0.901 0.909 0.455 N 0.863 12 residues pruned to eliminate duplicates Z: 8 8.181 2.014 0.289 0.867 0.857 0.714 N 1.016 8 residues pruned to eliminate duplicates Z: 10 6.719 1.895 0.238 0.542 0.889 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 12 8.777 1.862 0.253 0.646 0.727 0.545 N 1.361 12 residues pruned to eliminate duplicates Z: 13 7.785 1.821 0.630 0.386 0.667 0.417 CB 1.282 13 residues pruned to eliminate duplicates Z: 15 5.827 1.841 0.543 0.264 0.714 0.357 N 1.004 15 residues pruned to eliminate duplicates Z: 19 11.929 1.922 0.406 0.450 0.722 0.500 N 1.516 11 residues pruned to eliminate duplicates Z: 10 9.285 1.854 0.465 0.744 0.889 0.556 CB 1.031 11 residues pruned to eliminate duplicates Z: 12 10.059 1.565 0.400 0.769 0.909 0.455 CB 1.200 8 residues pruned to eliminate duplicates Z: 21 16.936 1.784 0.495 0.741 0.900 0.550 CB 1.271 21 residues pruned to eliminate duplicates Z: 17 11.112 2.056 0.406 0.303 0.875 0.375 CB 1.366 26 residues pruned to eliminate duplicates Z: 10 7.482 2.115 0.397 0.285 0.778 0.333 CB 1.382 10 residues pruned to eliminate duplicates Z: 17 10.126 2.070 0.321 0.413 0.750 0.188 CB 1.352 17 residues pruned to eliminate duplicates Z: 7 10.849 2.112 0.453 0.647 0.833 0.167 CB 1.510 7 residues pruned to eliminate duplicates Z: 6 11.175 1.953 0.487 0.723 1.000 0.400 CB 1.407 Z: 10 9.381 1.634 0.322 0.749 0.889 0.778 CB 1.304 6 residues pruned to eliminate duplicates Z: 6 10.485 1.846 0.673 0.828 1.000 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 10 9.362 1.717 0.495 0.619 0.778 0.444 CB 1.396 18 residues pruned to eliminate duplicates Z: 10 15.094 1.605 0.594 0.867 1.000 0.778 CB 1.438 17 residues pruned to eliminate duplicates Z: 7 7.280 1.507 0.643 0.851 1.000 0.833 CB 0.889 6 residues pruned to eliminate duplicates Z: 11 6.067 1.608 0.299 0.627 0.800 0.600 CB 1.019 11 residues pruned to eliminate duplicates Z: 6 4.783 1.631 0.467 0.809 1.000 0.800 CB 0.683 6 residues pruned to eliminate duplicates Z: 17 11.377 1.833 0.465 0.569 0.750 0.500 CB 1.321 15 residues pruned to eliminate duplicates Z: 13 20.515 2.034 0.492 0.861 1.000 0.667 N 1.434 18 residues pruned to eliminate duplicates Z: 16 20.611 1.850 0.575 0.826 1.000 0.800 N 1.377 13 residues pruned to eliminate duplicates Z: 15 18.175 1.999 0.472 0.864 1.000 0.786 CB 1.210 14 residues pruned to eliminate duplicates Z: 13 18.710 2.032 0.374 0.789 1.000 0.750 CB 1.501 13 residues pruned to eliminate duplicates Z: 15 16.016 1.985 0.491 0.697 0.929 0.786 CB 1.301 15 residues pruned to eliminate duplicates Z: 11 9.722 1.863 0.579 0.540 0.800 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 8 12.893 2.077 0.278 0.779 1.000 0.571 CA 1.435 8 residues pruned to eliminate duplicates Z: 12 6.787 1.825 0.519 0.412 0.818 0.545 CB 0.989 12 residues pruned to eliminate duplicates Z: 12 10.122 1.884 0.302 0.527 1.000 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 13 14.681 2.094 0.630 0.612 0.833 0.500 N 1.339 13 residues pruned to eliminate duplicates Z: 9 11.963 2.088 0.191 0.784 1.000 0.875 CB 1.324 11 residues pruned to eliminate duplicates Z: 11 11.321 1.936 0.471 0.737 0.900 0.700 CB 1.129 8 residues pruned to eliminate duplicates Z: 12 6.470 1.724 0.123 0.630 0.818 0.364 CB 1.090 7 residues pruned to eliminate duplicates Z: 12 7.191 1.670 0.211 0.716 0.909 0.636 CB 0.970 11 residues pruned to eliminate duplicates Z: 9 8.854 1.849 0.139 0.741 1.000 0.625 CB 1.197 10 residues pruned to eliminate duplicates Z: 11 9.398 1.880 0.401 0.663 0.900 0.700 N 1.079 10 residues pruned to eliminate duplicates Z: 9 4.071 1.745 0.094 0.637 0.750 0.625 CB 0.884 9 residues pruned to eliminate duplicates Z: 11 7.846 1.929 0.283 0.567 0.800 0.500 N 1.175 9 residues pruned to eliminate duplicates Z: 11 8.429 1.860 0.372 0.549 0.900 0.500 CB 1.107 25 residues pruned to eliminate duplicates Z: 9 8.010 1.785 0.202 0.616 1.000 0.875 CB 1.182 Z: 13 8.998 1.705 0.220 0.704 0.917 0.583 N 1.132 9 residues pruned to eliminate duplicates Z: 6 2.948 1.709 -0.064 0.810 1.000 0.800 CB 0.629 5 residues pruned to eliminate duplicates Z: 8 5.839 1.590 0.200 0.779 1.000 0.857 CB 0.904 8 residues pruned to eliminate duplicates 342 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 11 D: 6 E: 10 F: 10 G: 6 H: 10 I: 7 J: 7 K: 7 L: 9 M: 7 N: 13 O: 7 P: 9 Q: 8 R: 9 S: 17 T: 11 U: 7 V: 14 W: 16 X: 22 Y: 7 Z: 8 Z: 14 Z: 6 Z: 23 Z: 11 Z: 18 Z: 14 CC for partial structure against native data = 10.80 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.510, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.589, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6528 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1032 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.941 2.128 0.607 0.757 1.000 0.800 CB 0.826 B: 9 5.096 1.958 0.179 0.473 0.625 0.500 CB 1.284 C: 12 11.594 1.955 0.055 0.741 0.909 0.727 CB 1.503 D: 6 6.465 1.703 0.684 0.812 0.800 0.800 C 0.961 E: 11 20.190 1.961 0.643 0.765 1.000 0.800 CB 1.566 12 residues pruned to eliminate duplicates F: 9 12.307 2.049 0.460 0.574 0.875 0.375 CB 1.547 9 residues pruned to eliminate duplicates G: 11 12.619 1.954 0.342 0.821 0.800 0.500 CB 1.440 H: 10 6.965 1.862 0.305 0.369 0.889 0.556 CB 1.236 I: 6 6.313 2.118 0.425 0.564 0.800 0.400 CB 1.099 J: 10 7.734 1.954 0.203 0.457 0.778 0.333 CB 1.474 K: 8 9.269 1.907 0.479 0.644 0.857 0.429 CB 1.267 L: 6 3.982 1.618 0.480 0.610 0.600 0.400 N 1.116 M: 12 6.512 1.801 0.307 0.309 0.818 0.455 N 1.260 10 residues pruned to eliminate duplicates N: 10 10.601 1.835 0.343 0.781 1.000 0.778 CB 1.120 O: 11 6.266 1.945 0.510 0.256 0.700 0.500 CB 1.275 11 residues pruned to eliminate duplicates P: 7 10.525 1.953 0.327 0.652 0.833 0.667 CB 1.727 Q: 6 6.125 1.589 0.063 0.885 1.000 1.000 O 1.171 R: 6 8.115 2.005 0.890 0.615 0.800 0.600 CB 1.074 S: 8 8.651 2.031 0.224 0.409 1.000 0.571 CB 1.447 12 residues pruned to eliminate duplicates T: 10 2.412 1.485 0.433 0.236 0.667 0.222 N 0.770 U: 12 9.486 1.800 0.463 0.321 1.000 0.636 CB 1.324 6 residues pruned to eliminate duplicates V: 11 11.522 1.955 0.187 0.879 0.900 0.900 CB 1.265 W: 8 6.797 1.992 -0.098 0.634 0.857 0.714 CB 1.472 8 residues pruned to eliminate duplicates X: 8 13.360 2.129 0.557 0.688 1.000 0.571 CB 1.282 9 residues pruned to eliminate duplicates Y: 6 2.327 1.898 0.221 0.493 0.600 0.400 N 0.754 Z: 6 9.806 2.008 0.738 0.618 0.800 0.400 CB 1.406 Z: 8 7.899 1.903 0.357 0.507 0.714 0.714 CB 1.607 8 residues pruned to eliminate duplicates Z: 9 11.046 2.007 0.336 0.486 0.875 0.375 CB 1.688 9 residues pruned to eliminate duplicates Z: 6 3.964 1.841 0.280 0.472 0.600 0.600 N 1.290 Z: 13 9.693 1.631 0.409 0.799 0.917 0.750 CB 1.022 6 1.437 1.832 0.259 0.274 0.600 0.600 CB 0.600 ? Z: 10 4.208 1.628 0.100 0.622 0.889 0.667 CB 0.785 10 residues pruned to eliminate duplicates Z: 14 12.220 2.005 0.271 0.639 0.846 0.462 CB 1.379 10 residues pruned to eliminate duplicates Z: 7 3.758 1.887 0.448 0.324 0.667 0.500 CB 1.022 Z: 14 13.176 1.914 0.278 0.730 0.923 0.538 CB 1.316 9 residues pruned to eliminate duplicates Z: 7 5.110 1.840 -0.028 0.513 0.833 0.833 N 1.382 Z: 12 17.749 2.012 0.402 0.848 1.000 0.727 CB 1.408 11 residues pruned to eliminate duplicates Z: 7 2.986 1.684 0.559 0.320 0.667 0.500 CB 0.850 Z: 10 8.659 1.790 0.029 0.717 1.000 0.889 N 1.288 6 residues pruned to eliminate duplicates Z: 11 5.356 1.614 0.234 0.464 0.800 0.600 CB 1.103 Z: 7 4.828 1.631 0.187 0.486 0.833 0.500 C 1.239 7 residues pruned to eliminate duplicates Z: 8 7.273 1.901 0.492 0.501 0.714 0.429 CB 1.355 8 residues pruned to eliminate duplicates Z: 9 4.269 1.812 0.529 0.436 0.625 0.375 CB 0.931 Z: 8 2.548 1.489 0.256 0.212 0.714 0.286 O 1.012 Z: 9 5.854 1.697 0.014 0.486 0.875 0.750 O 1.394 Z: 14 3.200 1.625 0.261 0.150 0.846 0.462 CB 0.788 7 residues pruned to eliminate duplicates Z: 8 4.144 1.787 0.129 0.396 0.714 0.429 CB 1.214 Z: 7 7.998 1.983 0.275 0.825 1.000 0.667 CB 0.975 6 residues pruned to eliminate duplicates Z: 14 9.273 1.858 0.186 0.757 0.846 0.692 CB 1.097 14 residues pruned to eliminate duplicates Z: 7 9.629 1.994 0.209 0.491 1.000 0.667 CB 1.646 9 residues pruned to eliminate duplicates Z: 17 13.319 1.749 0.448 0.791 0.875 0.812 CB 1.164 11 residues pruned to eliminate duplicates Z: 13 6.461 1.681 0.085 0.688 0.917 0.583 CB 0.940 Z: 8 4.695 1.561 0.227 0.451 0.857 0.429 CB 1.137 Z: 10 6.547 1.766 0.111 0.478 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates 7 1.966 1.758 -0.422 0.727 1.000 0.667 CB 0.644 ? Z: 10 3.274 2.013 0.450 0.166 0.556 0.333 CB 1.010 Z: 6 5.605 1.934 0.041 0.660 1.000 1.000 CB 1.074 Z: 16 6.006 1.781 0.426 0.349 0.800 0.600 N 0.899 10 residues pruned to eliminate duplicates Z: 13 7.181 1.789 0.561 0.342 0.667 0.417 CB 1.323 13 residues pruned to eliminate duplicates Z: 8 9.520 2.001 0.141 0.758 1.000 0.857 CB 1.252 8 residues pruned to eliminate duplicates Z: 10 9.551 1.811 0.312 0.791 1.000 1.000 N 1.038 10 residues pruned to eliminate duplicates Z: 13 17.040 1.927 0.532 0.796 1.000 0.750 CB 1.285 14 residues pruned to eliminate duplicates Z: 7 5.936 2.001 0.245 0.632 0.833 0.500 CB 1.031 6 residues pruned to eliminate duplicates Z: 8 6.507 1.707 0.809 0.253 0.714 0.429 O 1.480 Z: 7 5.117 1.787 0.027 0.467 1.000 0.500 CB 1.177 Z: 17 16.898 1.992 0.432 0.731 0.875 0.625 CB 1.375 15 residues pruned to eliminate duplicates Z: 6 4.346 2.201 0.578 0.465 0.800 0.800 CB 0.725 6 residues pruned to eliminate duplicates Z: 7 4.023 1.652 0.289 0.360 1.000 0.500 CB 0.897 Z: 10 8.217 1.835 0.458 0.231 0.889 0.556 CB 1.574 7 residues pruned to eliminate duplicates Z: 9 8.085 1.699 0.335 0.736 0.875 0.625 N 1.165 9 residues pruned to eliminate duplicates Z: 8 4.513 1.886 0.493 0.472 0.714 0.429 CB 0.873 Z: 10 5.424 1.656 0.346 0.442 0.889 0.556 CB 0.969 Z: 7 3.547 1.834 -0.114 0.387 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 3.904 1.889 0.111 0.426 0.833 0.500 N 0.984 6 residues pruned to eliminate duplicates Z: 9 5.739 1.822 0.442 0.645 0.500 0.375 N 1.348 9 residues pruned to eliminate duplicates Z: 6 3.195 1.864 0.487 0.299 0.600 0.400 CB 1.075 Z: 8 5.399 1.776 0.283 0.561 0.714 0.429 N 1.182 8 residues pruned to eliminate duplicates Z: 7 10.874 1.837 0.309 0.797 1.000 0.833 CB 1.423 Z: 21 15.137 1.946 0.266 0.784 0.850 0.650 CB 1.259 25 residues pruned to eliminate duplicates Z: 10 9.092 2.008 0.489 0.782 0.889 0.778 CB 0.889 10 residues pruned to eliminate duplicates Z: 6 3.358 1.781 0.950 0.296 0.600 0.600 CB 0.906 Z: 11 4.923 1.596 0.476 0.432 0.800 0.300 CB 0.887 Z: 6 7.520 1.714 0.685 0.591 0.800 0.600 N 1.335 Z: 8 4.291 1.727 0.173 0.314 0.714 0.429 N 1.377 Z: 6 5.022 1.515 0.821 0.365 0.800 0.600 CA 1.176 7 1.573 1.424 -0.036 0.382 0.833 0.833 CB 0.636 ? Z: 7 3.557 1.459 0.494 0.542 0.667 0.500 N 0.959 6 residues pruned to eliminate duplicates Z: 6 3.529 1.649 -0.032 0.464 0.800 0.400 CB 1.282 Z: 7 7.991 2.026 0.248 0.504 0.833 0.500 N 1.542 Z: 6 3.642 1.653 0.163 0.459 0.800 0.600 N 1.104 10 1.663 1.386 0.218 0.294 0.667 0.222 CB 0.621 ? Z: 10 8.690 1.572 0.393 0.665 0.889 0.667 N 1.277 Z: 6 3.795 1.426 0.384 0.628 0.800 0.600 CB 0.953 Z: 8 5.333 1.610 0.395 0.429 0.714 0.571 O 1.352 7 residues pruned to eliminate duplicates Z: 6 6.393 1.779 0.319 0.866 1.000 0.800 CB 0.892 Z: 9 2.735 1.427 0.642 0.169 0.625 0.375 CB 0.988 Z: 9 5.336 1.523 0.693 0.271 1.000 0.250 CB 0.950 Z: 7 2.357 1.816 -0.427 0.767 0.667 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 4.807 1.768 0.990 0.389 0.800 0.400 CB 0.859 Z: 11 6.944 2.021 0.582 0.379 0.800 0.400 CB 0.976 Z: 10 6.897 1.689 0.231 0.516 0.778 0.444 O 1.399 8 residues pruned to eliminate duplicates Z: 9 3.312 1.116 0.540 0.468 1.000 0.500 CB 0.703 7 1.657 1.604 -0.036 0.250 0.833 0.333 CB 0.700 ? Z: 7 6.331 1.860 0.007 0.868 0.833 0.833 N 1.210 Z: 10 3.141 1.426 0.408 0.225 0.778 0.444 O 0.925 Z: 6 2.771 1.377 0.670 0.380 0.600 0.400 O 1.021 Z: 6 3.945 1.471 0.588 0.666 0.800 0.400 CB 0.810 Z: 6 5.232 1.752 0.086 0.674 1.000 0.600 CB 1.048 Z: 7 7.321 1.886 0.375 0.407 0.833 0.500 CB 1.526 13 residues pruned to eliminate duplicates Z: 9 14.208 1.997 0.710 0.628 0.875 0.750 CB 1.490 8 residues pruned to eliminate duplicates Z: 8 5.701 1.718 0.246 0.680 0.857 0.714 CB 0.995 7 residues pruned to eliminate duplicates Z: 19 6.050 1.630 0.517 0.222 0.778 0.444 CB 1.027 Z: 7 6.338 1.922 0.049 0.540 0.833 0.500 CB 1.481 Z: 11 3.437 1.604 0.879 0.316 0.400 0.300 N 1.105 Z: 11 8.944 2.041 0.325 0.490 0.900 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 10 5.550 1.713 0.225 0.770 0.889 0.667 CB 0.781 9 residues pruned to eliminate duplicates Z: 10 5.085 1.705 0.626 0.194 0.778 0.333 CB 1.132 Z: 15 11.039 1.928 0.467 0.694 0.857 0.500 N 1.019 15 residues pruned to eliminate duplicates Z: 7 2.769 1.253 0.534 0.421 1.000 0.500 CB 0.639 Z: 6 4.298 1.383 0.701 0.700 1.000 1.000 CB 0.681 Z: 8 7.718 1.575 0.685 0.416 1.000 0.571 O 1.201 Z: 6 3.343 1.406 0.512 0.529 0.800 0.400 O 0.854 Z: 8 2.648 1.524 0.088 0.208 0.857 0.429 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 2.517 1.313 0.072 0.299 1.000 0.800 CA 1.001 Z: 12 4.281 1.664 0.416 0.593 0.818 0.545 CB 0.612 12 residues pruned to eliminate duplicates Z: 6 3.717 1.690 0.619 0.260 0.800 0.600 CB 1.000 Z: 8 2.094 1.260 0.409 0.256 0.714 0.286 CB 0.825 Z: 6 9.182 1.752 0.284 0.776 1.000 1.000 N 1.431 17 residues pruned to eliminate duplicates Z: 8 4.054 1.617 0.648 0.214 0.714 0.429 CB 1.128 Z: 15 4.212 1.639 0.198 0.386 0.643 0.357 CB 1.006 Z: 7 3.587 1.909 0.177 0.227 0.833 0.500 CB 1.076 Z: 7 7.199 1.879 0.118 0.680 0.833 0.667 CB 1.422 Z: 13 12.405 1.745 0.412 0.812 0.917 0.667 N 1.209 11 residues pruned to eliminate duplicates Z: 6 4.096 1.489 0.202 0.642 1.000 0.600 CB 0.896 Z: 6 4.890 1.668 0.557 0.676 1.000 0.800 CB 0.716 6 residues pruned to eliminate duplicates Z: 12 5.211 1.557 0.508 0.512 0.818 0.364 CB 0.808 Z: 7 2.564 1.235 0.458 0.339 0.833 0.333 N 0.832 Z: 8 5.045 1.399 1.140 0.323 0.714 0.429 N 1.083 Z: 7 3.186 1.524 0.520 0.320 0.667 0.500 CB 1.027 Z: 10 8.243 1.583 0.339 0.776 1.000 0.444 CB 1.016 10 residues pruned to eliminate duplicates Z: 10 2.890 1.626 0.184 0.313 0.556 0.333 CB 1.107 Z: 6 3.452 1.312 0.068 0.608 1.000 0.600 O 0.995 Z: 6 2.387 1.175 -0.073 0.482 1.000 0.800 O 0.998 8 1.857 1.318 0.345 0.244 0.714 0.286 N 0.745 ? Z: 8 3.858 1.572 0.086 0.345 0.857 0.429 CB 1.179 Z: 8 5.081 1.711 0.223 0.458 0.714 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 8 2.462 1.061 0.791 0.214 1.000 0.571 CB 0.686 Z: 6 2.014 1.289 0.075 0.264 0.800 0.600 CB 1.063 Z: 6 2.607 1.612 0.317 0.297 0.600 0.400 CB 1.148 6 1.730 1.500 -0.136 0.358 1.000 0.600 CB 0.695 ? Z: 8 5.414 1.814 0.388 0.407 0.714 0.429 N 1.255 Z: 7 6.079 2.081 0.247 0.411 0.833 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 7 6.954 1.631 0.271 0.704 1.000 0.667 CB 1.137 Z: 6 4.138 1.509 0.129 0.545 1.000 0.400 CA 1.039 5 residues pruned to eliminate duplicates Z: 6 5.671 1.835 0.024 0.510 1.000 0.600 N 1.337 Z: 7 3.395 1.325 0.295 0.326 1.000 0.333 O 0.978 Z: 6 2.098 1.685 0.638 0.348 0.600 0.400 CB 0.669 Z: 6 2.830 1.256 0.388 0.844 1.000 0.800 CB 0.540 Z: 9 6.630 1.794 0.335 0.458 0.875 0.500 CB 1.168 Z: 7 2.612 1.198 0.728 0.289 0.667 0.333 O 0.980 Z: 8 4.648 1.593 0.495 0.476 0.714 0.571 CB 1.057 Z: 11 3.370 1.522 0.520 0.257 0.700 0.300 CB 0.870 11 residues pruned to eliminate duplicates Z: 8 3.651 1.350 0.649 0.297 0.857 0.714 CB 0.908 Z: 9 6.143 1.653 0.343 0.541 0.875 0.750 CB 1.074 Z: 6 2.274 1.377 0.208 0.359 0.800 0.600 CB 0.890 Z: 11 3.136 1.774 -0.038 0.285 0.600 0.300 CB 1.233 10 residues pruned to eliminate duplicates Z: 11 9.526 1.747 0.309 0.649 1.000 0.600 N 1.146 11 residues pruned to eliminate duplicates Z: 6 5.906 1.874 0.104 0.479 1.000 0.800 O 1.304 Z: 14 12.456 2.153 0.522 0.487 0.846 0.308 CB 1.263 18 residues pruned to eliminate duplicates Z: 11 6.722 1.838 0.337 0.386 0.800 0.300 N 1.221 9 residues pruned to eliminate duplicates Z: 6 3.424 1.515 0.068 0.615 0.800 0.600 C 1.061 Z: 7 4.326 1.840 0.143 0.396 0.833 0.500 CB 1.125 6 1.052 1.591 0.303 0.100 0.400 0.400 CB 0.946 ? Z: 10 4.676 1.616 0.869 0.141 0.667 0.222 C 1.209 10 residues pruned to eliminate duplicates Z: 8 5.229 1.354 0.905 0.383 0.857 0.571 O 1.012 Z: 6 2.168 1.490 -0.032 0.303 0.800 0.600 CB 1.047 Z: 6 2.475 1.694 -0.032 0.515 1.000 0.600 CB 0.664 Z: 6 4.346 1.634 0.415 0.374 1.000 0.400 CB 0.963 Z: 9 6.549 1.375 0.505 0.458 1.000 0.375 CB 1.168 Z: 7 4.210 1.657 0.217 0.442 0.833 0.500 CB 1.087 Z: 9 2.437 1.715 0.446 0.481 0.625 0.250 CB 0.566 9 residues pruned to eliminate duplicates Z: 12 4.169 1.514 0.402 0.241 0.727 0.636 CB 1.099 6 0.586 1.606 0.518 0.252 0.600 0.400 CB 0.238 ? Z: 10 4.354 1.408 0.345 0.418 0.778 0.444 CB 1.073 Z: 9 2.521 1.410 0.296 0.251 0.625 0.375 CB 1.039 Z: 8 3.610 1.343 0.716 0.272 0.714 0.429 CB 1.074 Z: 8 2.432 1.292 0.750 0.245 0.714 0.429 CB 0.764 Z: 14 2.818 1.537 0.484 0.248 0.615 0.385 CB 0.745 Z: 15 4.623 1.565 0.452 0.248 0.643 0.357 N 1.131 Z: 7 5.434 1.461 0.468 0.394 1.000 0.333 CB 1.157 Z: 6 6.130 1.720 0.130 0.599 1.000 0.600 N 1.283 Z: 7 4.429 1.629 0.313 0.451 0.667 0.500 N 1.334 Z: 18 5.061 1.307 0.428 0.255 0.882 0.235 N 0.988 Z: 14 5.478 1.639 0.379 0.254 0.769 0.231 CB 1.159 6 residues pruned to eliminate duplicates Z: 11 5.013 1.481 0.522 0.450 0.700 0.500 N 1.058 11 residues pruned to eliminate duplicates Z: 6 2.441 1.605 0.274 0.513 0.800 0.600 N 0.659 Z: 6 4.870 1.285 0.308 0.793 1.000 1.000 N 1.002 Z: 10 4.397 1.554 0.358 0.389 0.556 0.444 O 1.405 Z: 7 4.382 1.516 0.296 0.509 0.833 0.333 CB 1.082 Z: 10 4.091 1.359 0.691 0.372 0.667 0.444 O 1.021 Using tripeptides from previous cycle as seeds Z: 6 3.949 1.756 0.512 0.326 1.000 0.400 CB 0.805 6 residues pruned to eliminate duplicates Z: 14 9.477 1.814 0.395 0.276 0.923 0.385 N 1.449 8 residues pruned to eliminate duplicates Z: 7 5.082 1.590 0.899 0.248 0.833 0.333 N 1.103 7 residues pruned to eliminate duplicates Z: 11 7.516 1.883 0.305 0.405 0.900 0.600 CB 1.186 11 residues pruned to eliminate duplicates Z: 6 3.553 1.799 0.139 0.403 0.800 0.400 CB 1.073 4 residues pruned to eliminate duplicates Z: 6 2.926 1.857 0.358 0.255 0.600 0.600 N 1.146 6 residues pruned to eliminate duplicates Z: 8 5.374 1.843 0.260 0.391 0.857 0.571 CB 1.145 8 residues pruned to eliminate duplicates Z: 6 5.967 1.968 0.062 0.407 1.000 0.600 N 1.407 6 residues pruned to eliminate duplicates Z: 9 4.086 1.818 0.412 0.174 0.875 0.375 CB 0.955 9 residues pruned to eliminate duplicates Z: 9 5.549 1.783 0.283 0.477 0.875 0.500 CB 1.003 9 residues pruned to eliminate duplicates Z: 11 7.188 1.813 0.276 0.494 0.900 0.500 CB 1.098 7 residues pruned to eliminate duplicates Z: 8 6.368 1.573 0.090 0.844 0.857 0.714 CB 1.219 8 residues pruned to eliminate duplicates Z: 7 4.435 1.533 0.140 0.390 1.000 0.500 CB 1.164 6 residues pruned to eliminate duplicates Z: 10 7.884 1.653 0.173 0.599 1.000 0.667 N 1.233 10 residues pruned to eliminate duplicates Z: 6 3.528 1.382 0.081 0.467 1.000 1.000 CA 1.091 Z: 6 7.202 1.676 0.461 0.481 1.000 1.000 CA 1.341 6 residues pruned to eliminate duplicates Z: 9 7.747 1.906 0.481 0.441 0.750 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 12 6.890 1.715 0.466 0.407 0.818 0.455 CB 1.112 9 residues pruned to eliminate duplicates Z: 6 5.159 1.618 0.440 0.263 1.000 0.400 CB 1.298 9 residues pruned to eliminate duplicates Z: 6 4.032 1.834 0.542 0.293 0.600 0.400 O 1.339 6 residues pruned to eliminate duplicates Z: 10 9.964 1.995 0.397 0.498 0.889 0.444 N 1.343 10 residues pruned to eliminate duplicates Z: 9 10.864 2.169 0.379 0.550 0.750 0.375 N 1.631 9 residues pruned to eliminate duplicates Z: 8 13.767 1.959 0.643 0.822 0.857 0.857 CB 1.426 7 residues pruned to eliminate duplicates Z: 8 13.390 1.959 0.519 0.812 0.857 0.714 CB 1.513 8 residues pruned to eliminate duplicates Z: 6 11.069 2.092 0.672 0.641 0.800 0.800 N 1.550 6 residues pruned to eliminate duplicates Z: 8 11.677 2.034 0.497 0.742 0.857 0.714 N 1.362 8 residues pruned to eliminate duplicates Z: 6 12.480 1.984 0.844 0.787 0.800 0.600 N 1.481 6 residues pruned to eliminate duplicates Z: 6 14.840 1.964 0.754 0.812 1.000 0.600 N 1.468 6 residues pruned to eliminate duplicates Z: 15 5.866 1.752 0.570 0.188 0.786 0.214 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 2.790 1.465 0.219 0.287 0.800 0.800 O 1.110 6 residues pruned to eliminate duplicates Z: 10 7.159 2.011 0.339 0.365 0.778 0.111 CB 1.317 10 residues pruned to eliminate duplicates Z: 11 6.663 1.874 0.396 0.243 0.800 0.200 CB 1.355 11 residues pruned to eliminate duplicates Z: 16 5.910 1.696 0.467 0.247 0.733 0.333 CB 1.119 16 residues pruned to eliminate duplicates Z: 12 8.063 1.770 0.206 0.440 0.909 0.636 N 1.332 9 residues pruned to eliminate duplicates Z: 6 5.621 1.884 0.564 0.367 0.800 0.800 N 1.230 6 residues pruned to eliminate duplicates Z: 11 9.507 1.849 0.659 0.340 0.800 0.400 N 1.460 11 residues pruned to eliminate duplicates Z: 10 5.664 1.847 0.450 0.165 0.778 0.333 N 1.364 10 residues pruned to eliminate duplicates Z: 6 4.023 1.730 0.311 0.239 1.000 0.200 N 1.074 6 residues pruned to eliminate duplicates Z: 11 12.751 1.980 0.509 0.347 1.000 0.500 CB 1.593 15 residues pruned to eliminate duplicates Z: 11 6.221 1.800 0.013 0.611 1.000 0.700 N 0.972 11 residues pruned to eliminate duplicates Z: 9 5.487 1.612 -0.078 0.770 1.000 0.750 CB 1.027 9 residues pruned to eliminate duplicates Z: 11 6.258 1.722 0.251 0.458 0.700 0.400 CB 1.370 11 residues pruned to eliminate duplicates Z: 7 6.083 1.916 0.203 0.506 0.833 0.500 N 1.284 7 residues pruned to eliminate duplicates Z: 10 9.303 1.851 -0.026 0.633 1.000 0.667 CB 1.519 10 residues pruned to eliminate duplicates Z: 11 7.816 1.861 0.037 0.559 0.900 0.400 N 1.343 11 residues pruned to eliminate duplicates Z: 10 10.216 1.851 0.055 0.721 1.000 0.778 N 1.428 10 residues pruned to eliminate duplicates Z: 12 7.538 1.814 0.114 0.519 0.818 0.455 N 1.349 12 residues pruned to eliminate duplicates 8 1.946 1.361 0.422 0.164 0.714 0.429 N 0.801 ? Z: 9 3.606 1.747 0.458 0.363 0.750 0.125 CB 0.773 7 residues pruned to eliminate duplicates Z: 7 7.593 1.817 0.309 0.787 0.833 0.333 N 1.216 8 residues pruned to eliminate duplicates Z: 7 7.016 1.905 0.308 0.829 0.833 0.500 CB 1.038 7 residues pruned to eliminate duplicates Z: 10 8.018 1.619 0.657 0.851 0.778 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 4.072 1.347 0.168 0.686 1.000 0.571 CB 0.825 Z: 8 5.959 1.240 0.644 0.736 0.857 0.429 CA 1.043 6 residues pruned to eliminate duplicates Z: 7 8.364 1.935 0.178 0.543 1.000 0.333 N 1.437 Z: 8 5.960 1.717 0.196 0.501 0.857 0.286 N 1.279 8 residues pruned to eliminate duplicates Z: 8 7.590 1.853 0.508 0.464 0.857 0.286 CB 1.243 7 residues pruned to eliminate duplicates Z: 11 8.557 2.071 0.374 0.477 0.800 0.400 N 1.217 11 residues pruned to eliminate duplicates Z: 12 10.786 2.081 0.312 0.378 0.909 0.545 CB 1.491 12 residues pruned to eliminate duplicates Z: 10 14.360 1.967 0.674 0.658 0.889 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 18 7.805 1.896 0.192 0.548 0.765 0.235 CB 1.045 14 residues pruned to eliminate duplicates Z: 10 15.296 1.989 0.359 0.672 1.000 0.889 N 1.610 12 residues pruned to eliminate duplicates Z: 8 10.911 2.111 0.425 0.618 0.857 0.571 CB 1.430 8 residues pruned to eliminate duplicates Z: 8 8.877 2.159 0.650 0.438 0.714 0.571 N 1.406 8 residues pruned to eliminate duplicates Z: 13 14.901 2.189 0.614 0.465 0.917 0.333 CB 1.376 17 residues pruned to eliminate duplicates Z: 7 12.327 2.212 0.819 0.509 0.833 0.333 CB 1.487 7 residues pruned to eliminate duplicates Z: 10 11.595 2.055 0.294 0.577 1.000 0.556 CB 1.349 10 residues pruned to eliminate duplicates Z: 8 6.745 2.347 0.729 0.490 0.857 0.429 CB 0.740 7 residues pruned to eliminate duplicates Z: 12 10.122 1.782 0.577 0.745 0.636 0.455 CB 1.370 12 residues pruned to eliminate duplicates Z: 16 9.480 2.052 0.225 0.429 0.800 0.400 CB 1.309 16 residues pruned to eliminate duplicates Z: 14 15.500 2.153 0.565 0.517 0.769 0.615 N 1.631 14 residues pruned to eliminate duplicates Z: 7 6.470 1.967 0.544 0.350 0.833 0.333 N 1.227 7 residues pruned to eliminate duplicates Z: 17 10.374 2.000 0.140 0.474 0.812 0.625 CB 1.437 17 residues pruned to eliminate duplicates Z: 11 7.713 2.080 0.239 0.512 0.800 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 10 16.518 2.189 0.657 0.652 0.889 0.778 CB 1.483 10 residues pruned to eliminate duplicates Z: 8 11.864 2.162 0.481 0.546 0.857 0.714 CB 1.562 8 residues pruned to eliminate duplicates Z: 11 7.036 2.171 0.242 0.427 0.800 0.500 CB 1.113 11 residues pruned to eliminate duplicates Z: 14 9.325 2.033 0.797 0.296 0.769 0.385 CB 1.156 14 residues pruned to eliminate duplicates Z: 11 13.849 2.117 0.674 0.434 0.900 0.400 N 1.470 11 residues pruned to eliminate duplicates Z: 11 6.417 2.267 0.182 0.469 0.700 0.500 CB 1.117 Z: 6 11.607 2.098 0.279 0.804 1.000 0.400 CB 1.483 6 residues pruned to eliminate duplicates Z: 7 4.456 1.929 -0.267 0.578 0.833 0.667 CB 1.431 7 residues pruned to eliminate duplicates Z: 6 5.365 1.979 -0.100 0.632 1.000 1.000 CB 1.190 6 residues pruned to eliminate duplicates Z: 16 7.666 1.801 0.402 0.421 0.800 0.333 CB 1.064 15 residues pruned to eliminate duplicates Z: 13 10.484 1.895 0.297 0.580 0.833 0.417 CB 1.368 13 residues pruned to eliminate duplicates Z: 18 10.649 1.799 0.618 0.330 0.824 0.176 CB 1.298 17 residues pruned to eliminate duplicates Z: 11 6.700 1.601 0.440 0.516 0.900 0.400 CB 1.005 11 residues pruned to eliminate duplicates Z: 14 7.139 1.668 0.460 0.406 0.769 0.538 CB 1.166 14 residues pruned to eliminate duplicates Z: 11 10.271 1.871 0.401 0.524 0.800 0.300 CB 1.512 15 residues pruned to eliminate duplicates Z: 6 4.343 1.661 0.138 0.293 1.000 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 7.197 2.059 0.289 0.370 0.800 0.600 N 1.742 6 residues pruned to eliminate duplicates Z: 17 5.219 1.864 0.260 0.232 0.688 0.188 CB 1.104 17 residues pruned to eliminate duplicates Z: 8 5.054 1.925 0.136 0.408 0.714 0.571 CB 1.347 8 residues pruned to eliminate duplicates Z: 10 6.262 1.898 0.304 0.298 0.667 0.444 CB 1.585 10 residues pruned to eliminate duplicates Z: 13 7.116 1.843 0.337 0.341 0.667 0.500 CB 1.486 11 residues pruned to eliminate duplicates Z: 10 10.435 1.506 0.557 0.709 1.000 0.444 N 1.228 Z: 8 6.774 1.648 0.337 0.751 0.857 0.429 N 1.083 8 residues pruned to eliminate duplicates Z: 8 6.880 1.670 0.393 0.800 0.857 0.571 N 1.004 8 residues pruned to eliminate duplicates Z: 7 9.193 2.030 0.433 0.445 0.833 0.500 N 1.639 10 residues pruned to eliminate duplicates Z: 6 8.732 1.978 -0.044 0.701 1.000 0.600 CB 1.718 6 residues pruned to eliminate duplicates Z: 8 7.700 1.839 0.276 0.453 0.857 0.571 N 1.518 8 residues pruned to eliminate duplicates Z: 9 7.526 1.772 0.351 0.402 0.875 0.750 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 6.639 1.886 0.293 0.515 0.800 0.800 N 1.500 6 residues pruned to eliminate duplicates Z: 8 6.462 1.795 0.331 0.536 1.000 0.571 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 2.220 1.343 -0.028 0.251 1.000 0.400 N 1.012 Z: 10 6.925 1.567 0.578 0.448 0.889 0.556 CB 1.108 18 residues pruned to eliminate duplicates Z: 8 4.711 1.663 0.222 0.493 0.857 0.286 CB 1.029 8 residues pruned to eliminate duplicates Z: 18 5.614 1.722 0.442 0.253 0.706 0.353 CB 1.031 17 residues pruned to eliminate duplicates Z: 7 16.829 2.013 0.564 0.825 1.000 0.167 CB 1.647 Z: 6 13.909 1.844 0.803 0.809 1.000 0.600 O 1.429 6 residues pruned to eliminate duplicates Z: 7 15.228 1.963 0.585 0.774 1.000 0.667 CB 1.568 7 residues pruned to eliminate duplicates Z: 6 5.396 1.652 0.959 0.599 0.600 0.200 CB 1.131 6 residues pruned to eliminate duplicates Z: 9 13.601 2.210 0.789 0.593 0.625 0.375 CB 1.781 11 residues pruned to eliminate duplicates Z: 19 16.382 2.080 0.262 0.825 0.889 0.556 CB 1.249 43 residues pruned to eliminate duplicates Z: 20 19.971 1.997 0.539 0.857 0.842 0.632 CB 1.305 25 residues pruned to eliminate duplicates Z: 18 21.717 2.193 0.315 0.827 0.941 0.765 CB 1.462 18 residues pruned to eliminate duplicates Z: 16 10.641 2.075 0.241 0.622 0.733 0.467 N 1.296 16 residues pruned to eliminate duplicates Z: 15 11.595 2.050 0.525 0.603 0.786 0.643 CB 1.143 15 residues pruned to eliminate duplicates Z: 14 11.872 2.053 0.522 0.554 0.769 0.615 CB 1.299 14 residues pruned to eliminate duplicates Z: 7 4.301 2.037 0.036 0.596 0.667 0.500 N 1.138 7 residues pruned to eliminate duplicates Z: 18 11.926 2.006 0.581 0.506 0.765 0.529 CB 1.186 18 residues pruned to eliminate duplicates Z: 14 9.030 2.021 0.394 0.631 0.769 0.538 N 1.022 14 residues pruned to eliminate duplicates Z: 14 13.966 2.153 0.322 0.634 0.923 0.692 CB 1.301 13 residues pruned to eliminate duplicates Z: 19 18.372 2.129 0.363 0.799 0.833 0.667 CB 1.379 19 residues pruned to eliminate duplicates Z: 17 10.298 2.100 0.368 0.467 0.688 0.438 CB 1.348 17 residues pruned to eliminate duplicates Z: 7 5.198 2.140 0.013 0.516 0.833 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 13 8.856 2.096 0.492 0.545 0.667 0.500 CB 1.173 13 residues pruned to eliminate duplicates Z: 8 8.418 2.164 0.387 0.497 0.857 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 8.995 2.192 0.311 0.697 0.857 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 21 11.002 1.993 0.543 0.521 0.650 0.400 CB 1.205 18 residues pruned to eliminate duplicates Z: 18 13.875 1.931 0.244 0.840 0.882 0.706 CB 1.184 18 residues pruned to eliminate duplicates Z: 12 7.800 1.893 0.082 0.685 0.818 0.273 CB 1.184 12 residues pruned to eliminate duplicates 6 1.961 1.447 0.164 0.258 0.800 0.400 N 0.860 ? Z: 9 10.487 1.666 0.540 0.727 0.875 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 10 7.693 1.623 0.570 0.652 0.778 0.444 N 1.123 12 residues pruned to eliminate duplicates Z: 6 9.313 1.762 0.709 0.861 1.000 0.800 N 1.016 6 residues pruned to eliminate duplicates Z: 8 6.312 1.601 0.441 0.711 1.000 0.857 N 0.854 8 residues pruned to eliminate duplicates Z: 9 8.555 1.737 0.312 0.637 0.875 0.500 N 1.334 9 residues pruned to eliminate duplicates Z: 8 4.566 1.617 0.898 0.741 0.571 0.286 N 0.793 6 residues pruned to eliminate duplicates Z: 8 12.002 1.657 0.812 0.875 1.000 0.857 N 1.098 9 residues pruned to eliminate duplicates Z: 8 10.301 1.941 0.311 0.698 0.857 0.286 CB 1.490 Z: 13 22.970 1.989 0.636 0.847 1.000 0.750 CA 1.513 23 residues pruned to eliminate duplicates Z: 13 17.327 1.838 0.793 0.773 0.917 0.500 CA 1.301 13 residues pruned to eliminate duplicates Z: 14 15.820 1.898 0.612 0.683 0.846 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 17 16.637 1.951 0.457 0.734 0.875 0.625 N 1.355 13 residues pruned to eliminate duplicates Z: 12 21.573 1.921 0.883 0.817 1.000 0.636 N 1.365 12 residues pruned to eliminate duplicates Z: 15 10.677 1.913 0.562 0.490 0.857 0.500 CB 1.125 15 residues pruned to eliminate duplicates Z: 16 10.846 1.946 0.363 0.464 0.800 0.600 CB 1.369 16 residues pruned to eliminate duplicates Z: 14 11.405 1.977 0.487 0.584 0.769 0.692 CB 1.291 14 residues pruned to eliminate duplicates Z: 12 13.882 1.893 0.611 0.637 0.909 0.818 N 1.327 12 residues pruned to eliminate duplicates Z: 15 17.742 1.813 0.817 0.841 0.929 0.571 CB 1.156 14 residues pruned to eliminate duplicates Z: 9 8.280 1.853 0.577 0.533 0.875 0.500 CB 1.109 9 residues pruned to eliminate duplicates Z: 13 11.827 1.933 0.689 0.593 0.750 0.500 N 1.276 13 residues pruned to eliminate duplicates Z: 7 6.761 2.039 0.397 0.592 0.667 0.333 CB 1.332 7 residues pruned to eliminate duplicates Z: 6 4.794 1.807 0.764 0.536 0.800 0.400 N 0.811 5 residues pruned to eliminate duplicates Z: 12 9.273 1.930 0.401 0.436 0.818 0.455 CB 1.351 Z: 14 17.817 1.938 0.395 0.832 1.000 0.923 CB 1.372 33 residues pruned to eliminate duplicates Z: 13 15.805 1.950 0.227 0.830 1.000 0.750 CB 1.434 13 residues pruned to eliminate duplicates Z: 14 10.463 1.957 0.255 0.540 0.846 0.538 CB 1.343 14 residues pruned to eliminate duplicates Z: 11 7.883 1.960 0.157 0.661 0.800 0.600 CB 1.183 11 residues pruned to eliminate duplicates Z: 13 7.297 1.886 0.257 0.490 0.750 0.417 N 1.197 13 residues pruned to eliminate duplicates Z: 12 8.966 1.948 0.212 0.636 0.818 0.545 CB 1.231 12 residues pruned to eliminate duplicates Z: 10 6.782 1.835 0.057 0.639 0.889 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 7 4.970 1.807 0.300 0.730 0.667 0.667 N 1.054 7 residues pruned to eliminate duplicates 335 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 7 E: 12 F: 19 G: 12 H: 8 I: 6 J: 8 K: 6 L: 14 M: 12 N: 6 O: 8 P: 9 Q: 8 R: 11 S: 10 T: 10 U: 8 V: 13 W: 21 X: 10 Y: 9 Z: 16 Z: 7 Z: 23 Z: 9 Z: 19 Z: 14 CC for partial structure against native data = 10.17 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.528, Connect. = 0.595 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6522 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1050 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.044 2.038 0.196 0.419 0.500 0.500 CB 1.475 B: 8 12.716 2.324 0.170 0.773 0.857 0.429 N 1.620 6 residues pruned to eliminate duplicates C: 15 7.600 1.813 0.326 0.228 0.929 0.500 N 1.250 D: 9 6.128 1.795 0.316 0.462 0.750 0.375 CB 1.272 E: 6 8.497 2.097 0.091 0.827 1.000 0.800 CB 1.252 F: 7 8.415 2.231 -0.253 0.818 1.000 0.500 CB 1.564 G: 6 4.242 2.006 0.098 0.763 0.800 0.800 CB 0.853 H: 7 12.744 2.300 0.483 0.640 0.833 0.500 CB 1.605 9 residues pruned to eliminate duplicates I: 12 18.513 1.924 0.492 0.827 1.000 0.818 CA 1.465 J: 8 6.981 2.076 0.704 0.459 0.714 0.429 N 1.089 K: 7 9.287 2.086 0.041 0.606 1.000 0.667 N 1.579 6 residues pruned to eliminate duplicates L: 7 3.711 1.630 0.310 0.361 0.667 0.500 N 1.236 M: 9 11.662 1.835 0.729 0.531 0.875 0.500 CB 1.440 10 residues pruned to eliminate duplicates N: 7 16.420 2.100 0.659 0.817 1.000 0.667 CB 1.461 O: 10 6.282 1.649 0.182 0.463 0.778 0.556 N 1.435 P: 9 4.110 1.668 0.525 0.227 0.625 0.500 CB 1.257 Q: 7 6.357 1.780 0.769 0.821 1.000 1.000 CB 0.624 R: 6 5.077 1.610 0.110 0.717 1.000 0.600 CB 1.044 S: 6 7.231 2.091 0.481 0.594 0.800 0.800 CB 1.194 T: 10 6.352 1.696 0.081 0.769 0.889 0.667 N 1.024 U: 6 6.732 2.033 0.023 0.806 0.800 0.400 O 1.386 6 residues pruned to eliminate duplicates V: 6 2.868 1.777 -0.025 0.482 0.800 0.600 CB 0.943 W: 9 7.912 2.010 0.021 0.770 0.875 0.875 CB 1.226 X: 6 3.676 1.821 0.071 0.392 0.800 0.400 CB 1.181 Y: 6 15.779 2.154 0.442 0.809 1.000 0.800 CB 1.736 6 residues pruned to eliminate duplicates Z: 9 7.017 1.760 0.520 0.464 0.875 0.625 CB 1.099 Z: 7 2.801 1.221 0.177 0.820 1.000 0.500 N 0.602 Z: 6 3.076 1.692 0.015 0.599 0.800 0.800 N 0.911 Z: 7 10.452 1.725 0.424 0.890 1.000 1.000 N 1.249 6 residues pruned to eliminate duplicates Z: 7 16.828 2.332 0.148 0.807 1.000 0.833 N 1.964 7 residues pruned to eliminate duplicates Z: 6 5.121 1.789 0.055 0.810 1.000 0.400 CB 0.927 Z: 13 14.874 1.982 0.240 0.821 0.917 0.833 CB 1.444 7 residues pruned to eliminate duplicates Z: 7 6.859 2.131 0.278 0.596 0.667 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 8 3.406 1.573 -0.007 0.509 0.857 0.571 CB 0.953 Z: 7 11.633 1.989 0.784 0.590 0.833 0.333 N 1.473 Z: 8 5.611 1.842 0.306 0.383 0.857 0.714 CB 1.165 5 residues pruned to eliminate duplicates Z: 13 11.599 1.854 0.357 0.761 0.833 0.583 CB 1.266 12 residues pruned to eliminate duplicates Z: 12 16.110 2.061 0.245 0.847 0.909 0.818 CB 1.546 13 residues pruned to eliminate duplicates Z: 6 8.316 1.872 0.494 0.549 0.800 0.800 O 1.584 6 residues pruned to eliminate duplicates 7 1.213 1.896 -0.361 0.505 0.667 0.500 CB 0.610 ? Z: 9 7.583 1.744 0.866 0.681 0.750 0.500 CB 0.930 9 residues pruned to eliminate duplicates Z: 6 3.259 1.751 0.155 0.504 0.800 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 11 8.614 1.702 0.246 0.797 0.900 0.600 CB 1.100 Z: 6 4.536 1.542 0.403 0.754 0.800 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 7 3.638 1.549 0.267 0.254 0.833 0.333 N 1.205 Z: 11 10.879 1.810 0.549 0.779 0.900 0.600 CB 1.066 10 residues pruned to eliminate duplicates Z: 6 4.848 1.609 0.511 0.466 1.000 0.600 CB 0.923 Z: 7 5.370 1.767 0.478 0.525 0.833 0.500 N 0.983 Z: 18 18.802 1.926 0.384 0.876 0.941 0.882 N 1.321 7 residues pruned to eliminate duplicates Z: 9 13.858 2.017 0.460 0.879 1.000 1.000 CB 1.206 9 residues pruned to eliminate duplicates Z: 6 9.791 1.642 1.319 0.621 0.800 0.800 CA 1.282 Z: 14 4.698 1.627 0.583 0.254 0.692 0.385 CB 0.969 Z: 10 10.169 1.682 0.778 0.894 0.889 0.778 CB 0.915 Z: 6 8.677 1.990 0.601 0.714 0.800 0.600 CB 1.254 Z: 6 6.517 1.807 0.243 0.862 1.000 1.000 CB 0.953 Z: 11 6.114 1.554 0.144 0.722 0.800 0.700 N 1.112 11 residues pruned to eliminate duplicates Z: 7 4.626 1.855 0.647 0.303 0.667 0.667 CB 1.155 Z: 14 9.346 1.671 0.581 0.813 0.769 0.462 CB 0.972 Z: 11 9.842 1.951 0.626 0.375 0.900 0.300 CB 1.245 6 residues pruned to eliminate duplicates Z: 9 2.466 1.407 0.909 0.146 0.750 0.375 CB 0.670 Z: 15 15.275 1.897 0.253 0.860 0.857 0.643 CB 1.474 15 residues pruned to eliminate duplicates Z: 9 8.028 1.819 0.561 0.477 0.750 0.375 CB 1.364 9 residues pruned to eliminate duplicates Z: 8 7.921 2.171 -0.044 0.562 0.857 0.857 CB 1.585 Z: 7 11.821 1.804 0.399 0.798 1.000 1.000 N 1.474 7 residues pruned to eliminate duplicates Z: 15 6.960 1.767 0.379 0.534 0.714 0.429 CB 1.033 4 residues pruned to eliminate duplicates Z: 10 7.830 1.903 0.165 0.510 1.000 0.556 N 1.166 Z: 6 7.217 1.807 0.401 0.778 1.000 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 8 9.746 1.903 0.587 0.606 0.857 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 9 2.495 1.434 0.554 0.329 0.500 0.250 N 0.955 Z: 9 4.336 1.661 0.548 0.320 0.625 0.125 N 1.164 Z: 8 6.092 1.560 0.768 0.386 0.857 0.571 CB 1.099 Z: 6 4.800 1.509 0.650 0.427 0.800 0.400 CB 1.163 Z: 6 2.586 1.301 0.389 0.632 0.800 0.800 N 0.707 Z: 6 5.771 2.208 -0.211 0.809 1.000 1.000 CB 1.131 Z: 13 9.097 1.730 0.443 0.521 1.000 0.417 CB 1.031 Z: 8 2.826 1.366 0.411 0.311 0.714 0.286 CB 0.956 Z: 22 4.592 1.388 0.551 0.176 0.810 0.190 CB 0.850 Z: 8 4.893 1.747 0.416 0.363 0.714 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 7 2.748 1.371 0.434 0.337 0.667 0.333 CB 1.023 Z: 9 9.131 1.908 0.289 0.804 0.875 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 2.383 1.601 0.330 0.174 0.667 0.333 CB 1.017 Z: 7 7.794 1.612 0.821 0.806 1.000 0.833 CB 0.830 Z: 7 2.420 1.363 0.241 0.641 0.667 0.500 CB 0.768 7 residues pruned to eliminate duplicates Z: 6 6.246 1.573 0.629 0.690 0.800 0.600 CB 1.145 9 residues pruned to eliminate duplicates 6 1.463 1.323 -0.273 0.382 0.800 0.600 O 0.964 ? Z: 10 4.017 1.762 0.274 0.356 0.778 0.556 CB 0.896 10 residues pruned to eliminate duplicates Z: 8 7.529 1.564 0.525 0.670 0.857 0.571 O 1.190 6 residues pruned to eliminate duplicates Z: 7 2.875 1.788 0.640 0.161 0.667 0.167 N 0.908 Z: 9 4.373 1.732 0.475 0.101 0.750 0.375 N 1.342 Z: 7 6.180 1.797 0.319 0.653 1.000 0.500 CB 0.923 Z: 7 4.498 1.589 0.237 0.493 0.833 0.667 O 1.128 7 residues pruned to eliminate duplicates Z: 9 10.302 1.865 0.439 0.631 0.875 0.500 CB 1.371 9 residues pruned to eliminate duplicates Z: 9 3.882 1.627 0.576 0.332 0.625 0.500 O 1.029 Z: 6 6.370 1.672 0.736 0.558 0.800 0.800 CB 1.160 6 1.845 1.410 0.264 0.498 0.800 0.600 N 0.580 ? Z: 15 7.043 1.971 0.003 0.441 0.929 0.286 CB 1.090 10 residues pruned to eliminate duplicates Z: 6 2.640 1.830 0.082 0.212 0.800 0.400 CB 1.047 Z: 7 2.909 1.663 0.288 0.248 0.833 0.333 CB 0.889 Z: 7 6.643 1.771 0.318 0.831 0.833 0.667 CB 1.047 6 1.796 1.571 0.011 0.123 0.800 0.400 N 1.014 ? Z: 11 8.204 1.938 0.448 0.695 0.900 0.700 CB 0.859 11 residues pruned to eliminate duplicates Z: 7 4.751 1.645 0.243 0.600 0.833 0.667 CB 1.035 Z: 10 6.747 1.981 0.280 0.441 0.889 0.333 CB 1.060 10 residues pruned to eliminate duplicates Z: 6 5.321 1.658 0.819 0.625 1.000 0.400 CB 0.702 Z: 9 5.353 1.636 0.583 0.189 0.875 0.625 N 1.212 Z: 9 6.070 1.380 0.661 0.499 1.000 0.250 CB 0.938 Z: 6 2.180 1.645 0.362 0.295 0.600 0.400 CB 0.913 Z: 6 2.525 1.402 0.622 0.392 0.800 0.400 CB 0.696 4 residues pruned to eliminate duplicates Z: 7 2.572 1.999 0.286 0.330 0.667 0.500 CB 0.738 Z: 9 4.589 1.866 0.350 0.766 0.875 0.750 CB 0.582 9 residues pruned to eliminate duplicates Z: 7 6.031 2.068 0.561 0.215 0.667 0.500 CB 1.601 7 1.865 1.391 0.554 0.273 0.667 0.333 CB 0.683 ? Z: 9 3.472 1.505 0.410 0.292 0.750 0.250 N 0.974 Z: 8 3.916 1.515 0.915 0.291 0.714 0.286 CB 0.903 Z: 15 6.268 1.747 0.212 0.353 0.857 0.357 CB 1.082 18 residues pruned to eliminate duplicates Z: 7 6.214 1.997 0.144 0.747 1.000 0.500 CB 0.890 Z: 7 4.447 1.505 0.446 0.685 0.833 0.667 CB 0.845 Z: 7 9.420 1.827 0.259 0.825 1.000 1.000 N 1.262 7 residues pruned to eliminate duplicates Z: 7 2.317 1.320 0.708 0.336 0.667 0.333 CB 0.753 Z: 14 9.868 1.942 0.327 0.528 0.769 0.308 CB 1.343 15 residues pruned to eliminate duplicates Z: 8 3.046 1.707 0.455 0.313 0.714 0.571 CB 0.798 Z: 6 3.658 1.225 0.743 0.488 1.000 0.600 CB 0.776 Z: 6 3.598 1.565 0.694 0.297 0.800 0.600 CB 0.952 Z: 9 3.521 1.722 0.136 0.401 0.625 0.125 CB 1.131 Z: 7 5.134 1.363 0.763 0.412 1.000 0.333 O 0.956 Z: 6 4.495 1.915 -0.153 0.566 1.000 0.600 CB 1.164 Z: 6 2.224 1.463 0.619 0.296 0.800 0.400 CB 0.660 Z: 6 5.638 1.832 -0.158 0.752 1.000 0.600 N 1.307 6 residues pruned to eliminate duplicates Z: 6 3.111 1.486 0.123 0.703 0.800 0.600 O 0.866 Z: 7 2.093 1.313 0.170 0.243 1.000 0.667 CA 0.749 Z: 6 2.207 1.033 0.250 0.693 0.800 0.600 N 0.800 Z: 6 3.459 1.551 0.147 0.431 0.800 0.400 CB 1.168 Z: 6 7.965 2.102 0.645 0.433 0.800 0.800 CB 1.379 Z: 7 5.295 1.365 0.781 0.409 1.000 0.500 N 0.978 Z: 6 3.293 1.600 0.766 0.301 0.800 0.400 CB 0.814 Z: 6 2.327 1.394 0.143 0.483 1.000 0.600 CB 0.665 Z: 10 3.181 1.348 0.481 0.286 0.889 0.333 N 0.761 Z: 7 5.216 1.559 0.435 0.582 1.000 0.667 CB 0.879 Z: 11 12.064 2.040 0.488 0.587 0.900 0.700 CB 1.285 8 residues pruned to eliminate duplicates Z: 6 2.140 1.574 -0.285 0.629 0.800 0.600 CB 0.941 Z: 6 3.389 1.620 0.202 0.465 0.800 0.600 N 1.009 Z: 7 3.294 1.618 0.561 0.344 0.667 0.667 CB 0.946 Z: 7 3.897 1.365 0.725 0.630 0.833 0.667 N 0.718 Z: 6 4.682 1.674 0.178 0.642 0.800 0.600 CB 1.163 Z: 6 9.151 1.718 0.425 0.731 1.000 0.800 CA 1.359 6 1.909 1.271 0.308 0.299 0.600 0.400 CB 1.071 ? 7 1.226 1.692 0.794 0.216 0.667 0.167 CB 0.345 ? Z: 7 5.333 1.710 0.106 0.387 1.000 0.500 O 1.297 Z: 11 3.762 1.305 0.363 0.383 0.900 0.400 CB 0.842 Z: 7 5.090 1.868 -0.009 0.532 1.000 0.500 CB 1.088 6 0.855 1.415 0.416 0.330 0.600 0.600 N 0.383 ? Z: 9 3.650 1.686 0.384 0.225 0.625 0.250 CB 1.221 6 1.048 1.263 1.254 0.292 0.400 0.200 O 0.520 ? Z: 7 2.034 1.820 0.343 0.429 0.667 0.333 CB 0.548 7 residues pruned to eliminate duplicates Z: 10 4.330 1.473 0.307 0.324 0.778 0.333 N 1.169 Z: 8 5.365 2.356 0.089 0.384 0.714 0.429 CB 1.252 8 residues pruned to eliminate duplicates 7 1.739 1.173 0.509 0.258 0.667 0.667 CB 0.794 ? Z: 7 3.537 1.492 0.270 0.243 1.000 0.333 CB 1.026 Z: 8 2.746 1.527 0.606 0.207 0.571 0.286 CB 1.047 8 residues pruned to eliminate duplicates Z: 11 8.104 1.782 0.516 0.396 0.900 0.300 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 2.450 1.590 0.130 0.438 0.667 0.667 CB 0.890 Z: 6 3.643 1.450 0.985 0.423 0.800 0.600 CB 0.766 Z: 9 6.067 1.552 0.298 0.720 0.875 0.625 CB 0.997 6 residues pruned to eliminate duplicates Z: 7 2.989 1.641 0.028 0.475 1.000 0.667 CB 0.742 6 1.706 1.515 0.234 0.100 0.600 0.400 CB 1.134 ? Z: 6 5.153 1.959 0.082 0.336 1.000 0.600 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 2.495 1.242 0.371 0.246 0.800 0.200 O 1.098 Z: 13 9.344 1.940 0.254 0.624 0.833 0.417 CB 1.184 13 residues pruned to eliminate duplicates 6 1.464 1.573 -0.379 0.589 0.800 0.200 CB 0.769 ? Z: 10 2.726 1.450 0.141 0.255 0.778 0.333 CB 0.936 Z: 10 2.664 1.576 0.640 0.176 0.556 0.333 N 0.915 Z: 11 9.943 1.953 0.545 0.296 1.000 0.400 CB 1.309 24 residues pruned to eliminate duplicates Z: 8 2.129 1.529 0.282 0.372 0.429 0.286 O 1.099 6 1.066 1.553 0.225 0.602 0.800 0.600 CB 0.284 ? Z: 7 2.241 1.193 0.030 0.465 1.000 0.500 N 0.771 Z: 7 2.889 1.701 0.249 0.145 0.833 0.333 N 1.032 7 residues pruned to eliminate duplicates Z: 6 4.680 1.573 0.231 0.599 0.800 0.600 O 1.229 Z: 9 5.575 1.852 0.122 0.330 0.875 0.250 CB 1.306 Z: 7 3.077 1.338 0.726 0.296 0.833 0.333 CB 0.820 Z: 7 3.128 1.462 0.294 0.246 1.000 0.333 CB 0.905 Z: 11 2.416 1.213 0.238 0.275 0.900 0.500 CB 0.729 Z: 6 8.696 1.977 0.106 0.857 1.000 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 3.349 1.500 0.701 0.300 0.800 0.400 CB 0.918 Z: 7 2.551 1.358 0.409 0.353 0.667 0.500 CB 0.957 Z: 6 3.320 1.400 0.633 0.448 0.600 0.400 N 1.142 Z: 6 2.894 1.159 0.127 0.706 1.000 0.600 N 0.822 Z: 9 2.684 1.286 0.493 0.498 0.750 0.375 N 0.661 6 1.699 1.490 0.073 0.200 0.600 0.400 CB 1.131 ? Z: 6 2.588 1.518 0.555 0.512 1.000 0.400 N 0.485 Z: 8 2.613 1.424 0.596 0.218 0.714 0.286 CB 0.847 Using tripeptides from previous cycle as seeds Z: 6 7.207 1.757 0.922 0.357 0.800 0.400 CA 1.392 Z: 6 4.695 2.088 0.709 0.245 0.800 0.200 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 7.879 2.159 -0.013 0.707 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 6 3.033 1.505 0.147 0.462 0.800 0.400 N 1.021 4 residues pruned to eliminate duplicates Z: 6 3.839 1.533 0.216 0.386 1.000 0.400 O 1.040 3 residues pruned to eliminate duplicates Z: 11 11.559 1.603 1.015 0.652 0.800 0.500 C 1.228 11 residues pruned to eliminate duplicates Z: 8 4.184 1.809 0.779 0.348 0.571 0.286 CB 1.014 8 residues pruned to eliminate duplicates Z: 9 10.432 2.040 0.410 0.552 0.875 0.625 CA 1.392 9 residues pruned to eliminate duplicates Z: 9 11.042 1.935 0.839 0.483 0.875 0.375 CB 1.275 9 residues pruned to eliminate duplicates Z: 9 13.086 2.122 0.675 0.430 1.000 0.375 CB 1.400 9 residues pruned to eliminate duplicates Z: 12 15.235 1.928 0.685 0.695 0.909 0.818 CB 1.301 18 residues pruned to eliminate duplicates Z: 12 20.424 1.994 0.605 0.778 1.000 0.636 CB 1.505 13 residues pruned to eliminate duplicates Z: 11 14.351 1.872 0.655 0.638 0.900 0.700 CA 1.430 11 residues pruned to eliminate duplicates Z: 7 3.764 1.823 0.453 0.499 0.833 0.500 CB 0.697 7 residues pruned to eliminate duplicates 6 1.917 2.091 0.127 0.557 0.800 0.600 CB 0.430 ? Z: 14 11.423 1.964 0.571 0.536 0.769 0.385 CB 1.289 8 residues pruned to eliminate duplicates Z: 11 11.859 1.950 0.239 0.630 0.900 0.400 CB 1.526 11 residues pruned to eliminate duplicates Z: 11 7.790 1.981 0.364 0.242 0.800 0.300 CB 1.535 11 residues pruned to eliminate duplicates 6 1.287 1.860 0.314 0.188 0.400 0.000 CB 0.855 ? Z: 7 5.534 1.808 0.072 0.454 0.833 0.500 O 1.467 Z: 6 3.556 1.637 0.462 0.492 0.600 0.200 CB 1.117 7 residues pruned to eliminate duplicates Z: 6 3.329 1.232 0.618 0.473 0.800 0.600 N 0.959 Z: 6 6.255 1.699 0.160 0.716 1.000 0.400 O 1.167 Z: 6 4.507 1.411 0.950 0.474 1.000 0.600 N 0.752 Z: 7 7.405 1.608 0.380 0.753 0.833 0.667 CB 1.305 7 residues pruned to eliminate duplicates Z: 9 4.404 1.861 0.057 0.505 1.000 0.500 CB 0.788 9 residues pruned to eliminate duplicates Z: 8 4.217 1.529 0.472 0.233 0.857 0.429 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 3.318 1.807 0.497 0.307 0.714 0.429 CB 0.804 8 residues pruned to eliminate duplicates Z: 13 4.139 1.599 0.284 0.306 0.750 0.417 CB 0.963 13 residues pruned to eliminate duplicates Z: 7 3.604 1.684 -0.048 0.595 1.000 0.833 CB 0.838 Z: 6 4.565 1.409 0.563 0.370 1.000 0.600 N 1.065 Z: 6 6.219 1.661 0.610 0.406 1.000 0.800 CA 1.148 6 residues pruned to eliminate duplicates Z: 10 8.777 1.801 0.898 0.440 0.778 0.444 CB 1.171 10 residues pruned to eliminate duplicates Z: 9 9.318 1.875 0.749 0.522 0.875 0.375 CB 1.123 18 residues pruned to eliminate duplicates Z: 7 5.349 1.485 0.608 0.466 0.833 0.667 CB 1.136 5 residues pruned to eliminate duplicates Z: 8 14.574 1.980 0.788 0.747 0.857 0.571 CB 1.456 Z: 7 11.239 1.854 0.441 0.778 1.000 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 6 10.786 1.994 0.271 0.745 1.000 0.600 CB 1.528 6 residues pruned to eliminate duplicates Z: 6 11.881 2.239 0.592 0.778 0.800 0.800 N 1.458 6 residues pruned to eliminate duplicates Z: 6 12.929 2.207 0.864 0.722 0.800 0.400 N 1.437 6 residues pruned to eliminate duplicates Z: 9 9.123 1.779 0.592 0.621 0.875 0.375 CB 1.161 9 residues pruned to eliminate duplicates Z: 11 7.924 1.976 0.227 0.393 0.900 0.600 CB 1.286 10 residues pruned to eliminate duplicates Z: 7 8.237 2.022 0.161 0.427 1.000 0.833 N 1.546 8 residues pruned to eliminate duplicates Z: 6 11.008 1.870 0.704 0.531 1.000 0.800 O 1.500 7 residues pruned to eliminate duplicates Z: 7 11.433 1.740 1.045 0.633 0.833 0.500 O 1.389 Z: 8 9.906 1.735 0.730 0.483 1.000 0.429 N 1.269 8 residues pruned to eliminate duplicates Z: 9 10.780 1.765 0.899 0.538 0.875 0.500 N 1.252 15 residues pruned to eliminate duplicates Z: 8 14.235 1.939 0.402 0.814 1.000 1.000 CB 1.506 7 residues pruned to eliminate duplicates Z: 10 9.386 1.889 0.228 0.706 0.778 0.778 N 1.438 8 residues pruned to eliminate duplicates Z: 11 7.974 1.814 0.044 0.676 0.900 0.600 N 1.258 11 residues pruned to eliminate duplicates Z: 13 7.924 1.767 -0.095 0.614 0.917 0.583 CB 1.400 13 residues pruned to eliminate duplicates Z: 6 2.651 1.440 0.117 0.327 1.000 0.600 CB 0.891 5 residues pruned to eliminate duplicates Z: 12 13.404 1.724 0.409 0.795 0.909 0.818 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 7.157 1.928 0.541 0.762 0.833 0.500 CB 0.935 8 residues pruned to eliminate duplicates Z: 10 10.974 1.851 0.511 0.819 0.889 0.222 CB 1.115 10 residues pruned to eliminate duplicates Z: 9 5.306 1.683 0.493 0.421 0.875 0.500 N 0.926 9 residues pruned to eliminate duplicates Z: 16 6.865 1.503 0.382 0.519 0.867 0.467 CB 0.966 11 residues pruned to eliminate duplicates Z: 11 11.466 1.838 0.394 0.894 0.900 0.600 CB 1.128 16 residues pruned to eliminate duplicates Z: 13 8.928 1.655 0.409 0.806 0.833 0.583 CB 1.016 13 residues pruned to eliminate duplicates Z: 13 8.589 1.732 0.494 0.604 0.750 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 10 4.787 1.711 0.549 0.474 0.778 0.333 N 0.795 10 residues pruned to eliminate duplicates Z: 8 8.645 1.890 0.237 0.440 1.000 0.429 N 1.487 7 residues pruned to eliminate duplicates Z: 7 6.437 1.756 0.384 0.581 0.833 0.167 N 1.200 7 residues pruned to eliminate duplicates Z: 8 8.924 1.822 0.502 0.472 1.000 0.286 N 1.268 8 residues pruned to eliminate duplicates Z: 7 4.853 1.577 0.434 0.404 0.833 0.667 O 1.162 7 residues pruned to eliminate duplicates Z: 6 7.366 1.930 0.332 0.432 1.000 0.400 N 1.375 6 residues pruned to eliminate duplicates Z: 8 3.744 1.802 0.196 0.365 0.714 0.286 CB 1.063 8 residues pruned to eliminate duplicates Z: 9 6.990 1.950 0.044 0.702 0.875 0.250 CB 1.155 Z: 11 12.704 2.096 0.485 0.498 0.900 0.500 CB 1.438 16 residues pruned to eliminate duplicates Z: 9 9.455 2.094 0.528 0.429 0.875 0.375 N 1.285 9 residues pruned to eliminate duplicates Z: 15 11.258 2.044 0.459 0.374 0.929 0.214 CB 1.243 13 residues pruned to eliminate duplicates Z: 9 12.155 1.982 0.502 0.638 1.000 0.625 CB 1.268 9 residues pruned to eliminate duplicates Z: 14 10.142 2.053 0.643 0.459 0.923 0.385 CB 0.942 14 residues pruned to eliminate duplicates Z: 13 12.725 2.220 0.692 0.352 0.917 0.083 CB 1.251 16 residues pruned to eliminate duplicates Z: 8 4.452 2.013 0.443 0.689 0.857 0.429 CB 0.568 8 residues pruned to eliminate duplicates Z: 8 9.676 2.423 0.904 0.349 0.857 0.000 N 1.089 8 residues pruned to eliminate duplicates Z: 9 11.693 2.284 0.461 0.650 0.750 0.375 CB 1.436 9 residues pruned to eliminate duplicates Z: 8 7.612 2.470 0.548 0.436 0.714 0.143 CB 1.125 8 residues pruned to eliminate duplicates Z: 14 7.226 1.870 0.534 0.447 0.615 0.154 CB 1.199 27 residues pruned to eliminate duplicates Z: 11 5.329 1.869 -0.137 0.517 0.900 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 16 7.863 1.857 0.495 0.305 0.733 0.333 CB 1.239 17 residues pruned to eliminate duplicates Z: 6 3.313 1.975 -0.125 0.399 0.800 0.200 N 1.191 6 residues pruned to eliminate duplicates Z: 9 7.484 1.942 0.584 0.262 0.750 0.375 CB 1.505 9 residues pruned to eliminate duplicates Z: 13 8.984 1.903 0.473 0.557 0.917 0.417 CB 0.955 13 residues pruned to eliminate duplicates Z: 14 8.951 1.812 0.500 0.506 0.846 0.308 CB 1.073 16 residues pruned to eliminate duplicates Z: 9 4.615 1.796 0.294 0.368 0.875 0.625 CB 0.924 9 residues pruned to eliminate duplicates Z: 15 8.514 1.802 0.368 0.462 0.786 0.357 CB 1.221 15 residues pruned to eliminate duplicates Z: 13 4.515 1.764 0.140 0.253 0.583 0.417 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 6.486 1.444 0.521 0.741 0.909 0.727 N 0.789 Z: 12 6.666 1.472 0.523 0.719 0.818 0.545 CB 0.899 18 residues pruned to eliminate duplicates Z: 12 11.604 1.562 0.490 0.772 1.000 0.545 CB 1.182 12 residues pruned to eliminate duplicates Z: 12 8.389 1.551 0.268 0.686 1.000 0.455 CB 1.084 12 residues pruned to eliminate duplicates Z: 7 3.423 1.485 0.325 0.391 0.833 0.333 N 0.957 7 residues pruned to eliminate duplicates Z: 9 4.507 1.904 0.434 0.239 0.625 0.375 CB 1.264 Z: 7 8.441 1.908 0.217 0.544 1.000 0.500 N 1.421 7 residues pruned to eliminate duplicates Z: 6 5.462 1.937 0.025 0.553 0.800 0.800 N 1.461 6 residues pruned to eliminate duplicates Z: 6 6.586 1.837 0.740 0.621 1.000 0.400 N 0.822 5 residues pruned to eliminate duplicates Z: 8 6.184 1.677 0.113 0.446 1.000 0.714 CB 1.323 6 residues pruned to eliminate duplicates Z: 6 3.369 1.473 0.380 0.676 0.800 0.600 CB 0.787 6 residues pruned to eliminate duplicates Z: 7 5.747 1.607 0.430 0.485 0.833 0.167 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 2.865 1.591 0.094 0.368 0.833 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 7 4.411 1.902 0.151 0.385 0.667 0.500 N 1.394 Z: 7 21.949 2.162 0.735 0.825 1.000 0.500 CB 1.803 7 residues pruned to eliminate duplicates Z: 8 10.352 1.956 0.427 0.602 1.000 0.429 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 10.711 1.943 0.505 0.593 1.000 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 9 9.581 1.917 0.456 0.631 0.875 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 9 10.183 1.908 0.466 0.615 0.875 0.250 CB 1.319 9 residues pruned to eliminate duplicates Z: 7 5.437 2.104 0.764 0.310 0.500 0.500 CB 1.477 7 residues pruned to eliminate duplicates Z: 15 5.612 1.772 0.494 0.386 0.643 0.286 N 0.995 15 residues pruned to eliminate duplicates Z: 11 10.479 2.028 0.365 0.665 0.800 0.600 N 1.284 21 residues pruned to eliminate duplicates Z: 13 10.546 1.773 0.534 0.767 0.917 0.583 N 0.964 13 residues pruned to eliminate duplicates Z: 14 9.073 1.852 0.526 0.560 0.692 0.538 CB 1.213 14 residues pruned to eliminate duplicates Z: 9 3.323 1.605 0.337 0.505 0.625 0.375 N 0.871 9 residues pruned to eliminate duplicates Z: 15 9.175 1.903 0.303 0.670 0.643 0.357 N 1.314 15 residues pruned to eliminate duplicates Z: 16 7.941 1.786 0.420 0.526 0.733 0.467 CB 1.074 16 residues pruned to eliminate duplicates Z: 17 10.183 1.787 0.706 0.406 0.750 0.375 N 1.229 17 residues pruned to eliminate duplicates Z: 11 6.573 1.869 0.206 0.555 0.900 0.400 N 0.971 11 residues pruned to eliminate duplicates Z: 12 6.070 1.763 0.082 0.410 0.818 0.273 N 1.289 12 residues pruned to eliminate duplicates Z: 13 16.409 2.029 0.250 0.730 1.000 0.667 CB 1.519 13 residues pruned to eliminate duplicates Z: 15 10.844 1.936 0.243 0.612 0.786 0.429 CB 1.378 15 residues pruned to eliminate duplicates Z: 9 9.540 2.041 0.367 0.525 0.875 0.500 CB 1.349 9 residues pruned to eliminate duplicates Z: 9 8.500 1.896 0.492 0.468 0.875 0.500 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 7.618 1.937 0.424 0.379 0.750 0.375 CB 1.481 9 residues pruned to eliminate duplicates Z: 14 8.924 1.769 0.305 0.656 0.846 0.462 N 1.097 14 residues pruned to eliminate duplicates Z: 10 6.297 1.924 0.219 0.613 0.778 0.333 CB 1.033 10 residues pruned to eliminate duplicates Z: 14 6.639 1.766 0.172 0.544 0.846 0.538 CB 1.007 14 residues pruned to eliminate duplicates Z: 9 6.543 1.915 0.374 0.718 0.625 0.625 N 1.155 9 residues pruned to eliminate duplicates Z: 8 6.454 1.504 0.588 0.600 0.857 0.571 N 1.083 8 residues pruned to eliminate duplicates Z: 11 6.538 1.505 0.590 0.369 0.900 0.300 N 1.105 10 residues pruned to eliminate duplicates Z: 6 10.448 1.726 0.628 0.851 1.000 1.000 N 1.231 8 residues pruned to eliminate duplicates Z: 8 9.188 1.636 0.491 0.846 1.000 0.714 CB 1.057 6 residues pruned to eliminate duplicates Z: 8 6.202 1.548 0.355 0.788 0.857 0.714 CB 1.013 8 residues pruned to eliminate duplicates Z: 6 3.125 1.470 0.947 0.742 0.800 0.600 N 0.492 6 residues pruned to eliminate duplicates Z: 7 4.551 1.348 0.382 0.846 1.000 1.000 CB 0.741 6 residues pruned to eliminate duplicates Z: 12 14.002 1.880 0.668 0.656 0.818 0.182 N 1.424 12 residues pruned to eliminate duplicates Z: 6 2.413 1.616 0.429 0.324 0.600 0.000 N 0.945 Z: 10 11.564 1.766 0.480 0.825 0.889 0.667 N 1.253 15 residues pruned to eliminate duplicates Z: 12 15.243 1.795 0.602 0.741 0.909 0.636 CB 1.418 12 residues pruned to eliminate duplicates Z: 16 13.934 2.005 0.511 0.753 0.800 0.600 N 1.185 16 residues pruned to eliminate duplicates Z: 12 17.182 2.016 0.912 0.778 0.909 0.545 N 1.157 14 residues pruned to eliminate duplicates Z: 14 19.324 2.016 0.300 0.810 1.000 0.692 N 1.560 14 residues pruned to eliminate duplicates Z: 16 12.722 1.936 0.308 0.540 0.933 0.600 N 1.336 16 residues pruned to eliminate duplicates Z: 14 9.538 1.933 0.215 0.617 0.769 0.538 N 1.311 14 residues pruned to eliminate duplicates Z: 12 10.423 2.092 0.201 0.647 0.818 0.545 N 1.333 12 residues pruned to eliminate duplicates Z: 13 11.327 2.072 0.371 0.589 0.833 0.750 N 1.268 13 residues pruned to eliminate duplicates Z: 11 10.003 2.041 0.182 0.730 0.800 0.800 N 1.333 11 residues pruned to eliminate duplicates Z: 12 11.123 1.968 0.407 0.627 0.818 0.636 N 1.314 12 residues pruned to eliminate duplicates Z: 12 11.943 2.024 0.191 0.733 0.909 0.727 N 1.334 12 residues pruned to eliminate duplicates Z: 12 14.159 1.972 0.213 0.767 1.000 0.545 CB 1.408 7 residues pruned to eliminate duplicates Z: 13 16.320 1.993 0.521 0.747 0.917 0.583 CB 1.359 12 residues pruned to eliminate duplicates Z: 19 15.330 1.855 0.521 0.703 0.889 0.500 N 1.198 18 residues pruned to eliminate duplicates Z: 8 11.878 2.043 0.542 0.815 1.000 0.714 CB 1.084 6 residues pruned to eliminate duplicates Z: 9 10.786 2.075 0.050 0.762 1.000 0.625 CB 1.387 9 residues pruned to eliminate duplicates Z: 13 15.040 1.946 0.618 0.659 1.000 0.667 CB 1.190 7 residues pruned to eliminate duplicates Z: 11 13.432 1.940 0.469 0.713 0.900 0.700 CB 1.366 11 residues pruned to eliminate duplicates Z: 11 11.170 1.815 0.366 0.661 0.900 0.600 CB 1.364 11 residues pruned to eliminate duplicates Z: 11 10.730 1.926 0.563 0.643 0.800 0.700 N 1.232 11 residues pruned to eliminate duplicates Z: 12 12.547 1.871 0.454 0.714 1.000 0.818 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 6.128 1.655 0.756 0.545 0.833 0.667 N 0.988 7 residues pruned to eliminate duplicates Z: 10 5.555 1.746 0.820 0.249 0.667 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 12 11.768 1.930 0.445 0.616 0.909 0.636 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 13.787 1.854 0.453 0.836 0.846 0.615 CB 1.256 14 residues pruned to eliminate duplicates Z: 9 6.820 1.703 0.382 0.600 1.000 0.500 N 0.932 8 residues pruned to eliminate duplicates 350 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 8 D: 13 E: 6 F: 7 G: 6 H: 11 I: 6 J: 6 K: 6 L: 9 M: 19 N: 6 O: 6 P: 7 Q: 9 R: 10 S: 8 T: 13 U: 13 V: 8 W: 14 X: 24 Y: 8 Z: 10 Z: 10 Z: 7 Z: 25 Z: 11 Z: 19 Z: 15 Z: 14 CC for partial structure against native data = 10.17 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.529, Connect. = 0.598 for dens.mod. cycle 1 = 0.300, Contrast = 0.607, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.634, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.626, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.682 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.692 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6583 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 999 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.037 1.612 0.540 0.499 0.889 0.444 N 1.214 B: 6 5.600 2.188 -0.314 0.766 1.000 0.600 CB 1.317 C: 8 3.943 1.918 0.242 0.489 0.857 0.857 CB 0.738 D: 8 6.867 1.985 0.059 0.454 0.857 0.714 CB 1.510 E: 11 11.163 1.952 0.825 0.820 0.600 0.400 CB 1.251 F: 9 6.461 1.899 0.111 0.417 0.750 0.500 N 1.575 G: 6 2.731 2.035 -0.012 0.299 0.600 0.400 CB 1.268 H: 6 5.537 2.239 -0.247 0.719 1.000 0.400 CB 1.206 I: 7 4.641 2.003 0.648 0.392 0.667 0.500 CB 0.965 J: 7 6.432 1.787 0.297 0.564 0.833 0.667 CB 1.277 K: 10 5.254 1.743 0.485 0.346 0.556 0.333 N 1.440 L: 6 7.055 1.958 0.585 0.362 0.800 0.400 CB 1.475 M: 8 3.310 1.730 0.304 0.250 0.714 0.286 CB 1.035 N: 8 8.652 2.108 -0.114 0.784 1.000 0.571 CB 1.364 O: 9 2.964 1.674 0.319 0.189 0.625 0.375 N 1.103 6 1.993 2.162 0.011 0.669 1.000 0.600 CB 0.349 ? P: 12 9.957 1.686 0.483 0.720 0.727 0.273 CB 1.353 Q: 11 10.419 1.965 0.273 0.728 0.900 0.600 CB 1.191 R: 7 8.215 1.927 -0.053 0.675 1.000 0.833 CB 1.564 S: 7 7.692 1.750 0.500 0.831 0.833 0.667 N 1.078 T: 10 5.347 1.796 0.076 0.354 0.889 0.667 CB 1.215 10 residues pruned to eliminate duplicates U: 11 4.732 1.539 0.516 0.323 0.800 0.200 CB 0.974 V: 8 7.570 1.934 0.708 0.315 0.714 0.429 CA 1.488 W: 7 3.083 1.787 0.241 0.499 0.833 0.667 CB 0.682 6 1.602 1.507 -0.116 0.318 0.800 0.400 CB 0.822 ? X: 12 4.546 2.021 -0.067 0.271 0.727 0.455 CB 1.296 12 residues pruned to eliminate duplicates Y: 6 5.142 1.522 0.385 0.854 1.000 1.000 CB 0.806 5 residues pruned to eliminate duplicates Z: 9 4.045 1.529 0.390 0.562 0.625 0.250 N 1.014 Z: 6 4.664 1.909 0.401 0.526 0.800 0.400 CB 0.950 Z: 9 5.785 1.834 0.193 0.486 0.875 0.750 CB 1.084 7 residues pruned to eliminate duplicates Z: 7 4.819 1.969 0.268 0.256 0.667 0.500 CB 1.564 9 residues pruned to eliminate duplicates Z: 9 14.575 2.016 0.358 0.803 1.000 0.875 O 1.446 Z: 10 5.468 1.716 0.354 0.393 0.778 0.444 CB 1.130 Z: 6 6.129 2.007 0.048 0.483 0.800 0.600 N 1.657 Z: 25 14.989 1.847 0.460 0.830 0.792 0.708 CB 1.078 Z: 6 2.459 1.769 0.738 0.466 0.600 0.400 N 0.617 Z: 6 8.398 1.914 0.146 0.822 1.000 0.600 CB 1.295 10 residues pruned to eliminate duplicates Z: 10 6.317 1.750 0.461 0.302 0.889 0.444 N 1.156 Z: 6 8.605 2.055 0.844 0.514 0.800 0.600 CB 1.252 Z: 9 4.587 1.698 0.256 0.511 0.750 0.625 O 1.002 9 residues pruned to eliminate duplicates Z: 8 6.591 1.652 0.431 0.818 0.857 0.714 N 0.933 6 residues pruned to eliminate duplicates Z: 11 3.876 1.726 0.663 0.154 0.700 0.300 CB 0.932 Z: 6 4.798 1.693 0.754 0.634 0.800 0.600 N 0.797 Z: 11 6.192 1.718 0.250 0.315 1.000 0.600 CB 1.118 Z: 6 5.141 1.798 0.292 0.287 1.000 0.600 CB 1.257 5 residues pruned to eliminate duplicates 8 1.803 1.722 0.194 0.354 0.571 0.429 CB 0.679 ? Z: 6 8.577 1.877 0.725 0.496 0.800 0.800 CB 1.487 Z: 8 5.013 1.825 0.041 0.527 0.857 0.429 CB 1.133 Z: 6 2.086 1.860 -0.205 0.299 0.600 0.400 CB 1.318 Z: 7 5.461 2.011 0.212 0.858 0.833 0.833 CB 0.809 7 residues pruned to eliminate duplicates Z: 6 4.719 1.628 0.001 0.640 1.000 0.600 CB 1.137 Z: 15 12.459 1.762 0.394 0.832 0.857 0.500 CB 1.187 18 residues pruned to eliminate duplicates Z: 8 5.835 1.949 0.080 0.796 1.000 0.714 CB 0.808 8 residues pruned to eliminate duplicates Z: 8 2.649 1.396 0.465 0.365 0.571 0.429 CB 0.990 Z: 8 3.016 1.608 0.445 0.333 0.714 0.286 CB 0.825 Z: 10 13.058 1.917 0.259 0.799 0.889 0.667 CB 1.562 10 residues pruned to eliminate duplicates Z: 6 6.831 1.786 0.294 0.668 1.000 1.000 CB 1.132 Z: 13 8.279 1.859 0.458 0.507 1.000 0.333 CB 0.876 7 1.974 1.353 0.530 0.244 0.833 0.667 CB 0.628 ? Z: 8 3.058 1.774 0.216 0.279 0.714 0.429 CB 0.962 6 residues pruned to eliminate duplicates 6 1.929 1.606 0.477 0.459 0.800 0.400 CB 0.474 ? Z: 6 10.685 2.054 0.700 0.892 1.000 1.000 CB 0.983 Z: 6 2.866 1.935 0.058 0.593 0.800 0.600 CB 0.716 Z: 7 9.060 1.852 0.661 0.492 1.000 0.500 N 1.213 Z: 7 6.098 2.083 0.392 0.595 0.833 0.500 CB 0.941 5 residues pruned to eliminate duplicates Z: 6 7.089 1.552 0.819 0.668 0.800 0.400 CB 1.201 Z: 10 4.197 1.473 0.259 0.346 0.889 0.333 CB 1.003 Z: 7 4.325 1.793 -0.047 0.783 1.000 0.833 CB 0.805 Z: 7 3.493 1.713 0.410 0.310 0.667 0.333 N 1.093 Z: 6 4.290 1.707 0.394 0.582 0.600 0.400 CB 1.242 Z: 8 6.056 1.546 0.320 0.800 0.714 0.571 N 1.208 Z: 8 8.545 2.009 0.598 0.645 0.857 0.429 CA 1.025 8 residues pruned to eliminate duplicates Z: 8 6.817 1.935 0.294 0.381 1.000 0.429 CB 1.168 9 residues pruned to eliminate duplicates Z: 10 7.647 1.733 0.626 0.320 0.778 0.667 CA 1.418 10 residues pruned to eliminate duplicates Z: 8 2.225 1.978 0.020 0.205 0.429 0.429 N 1.379 Z: 9 5.308 1.836 0.088 0.431 0.750 0.625 CB 1.347 8 residues pruned to eliminate duplicates Z: 6 6.754 1.891 -0.033 0.814 1.000 0.400 CB 1.258 Z: 10 5.176 1.640 0.089 0.445 0.778 0.667 N 1.315 9 residues pruned to eliminate duplicates Z: 9 7.522 1.694 0.232 0.641 1.000 0.750 CB 1.116 Z: 6 7.965 1.601 0.253 0.853 1.000 1.000 N 1.312 Z: 7 4.680 1.708 0.536 0.491 0.667 0.333 N 1.102 6 residues pruned to eliminate duplicates Z: 10 5.503 1.970 0.816 0.344 0.444 0.222 CB 1.367 10 residues pruned to eliminate duplicates Z: 19 10.896 1.905 0.296 0.735 0.833 0.667 CB 1.011 19 residues pruned to eliminate duplicates Z: 11 8.779 1.755 0.565 0.526 0.800 0.400 CB 1.232 10 residues pruned to eliminate duplicates Z: 12 3.207 1.788 0.176 0.219 0.636 0.273 CB 1.005 Z: 7 3.361 1.611 0.232 0.464 0.833 0.500 CB 0.861 7 residues pruned to eliminate duplicates Z: 7 6.664 1.915 0.117 0.507 1.000 0.833 CB 1.263 Z: 6 6.480 1.567 0.690 0.498 0.800 0.800 CB 1.371 Z: 6 7.695 2.000 0.229 0.651 0.800 0.400 CB 1.520 16 residues pruned to eliminate duplicates Z: 9 2.333 1.463 0.400 0.268 0.750 0.375 CB 0.699 Z: 8 3.771 1.408 0.611 0.320 0.857 0.429 N 0.894 7 residues pruned to eliminate duplicates Z: 8 5.996 1.794 0.305 0.596 0.714 0.286 CB 1.236 Z: 14 4.337 1.591 0.250 0.286 0.692 0.385 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 5.989 1.633 0.385 0.483 1.000 0.571 N 1.019 Z: 6 2.692 1.419 0.241 0.431 0.800 0.600 CB 0.918 Z: 6 5.362 1.440 0.837 0.297 1.000 0.600 N 1.137 Z: 6 3.459 1.396 0.507 0.489 0.800 0.400 N 0.929 Z: 7 7.839 1.726 0.465 0.454 1.000 0.500 CB 1.327 Z: 7 4.997 1.806 0.202 0.394 0.833 0.333 CB 1.261 7 residues pruned to eliminate duplicates Z: 10 7.196 1.692 0.716 0.432 0.778 0.778 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 5.542 1.785 0.672 0.781 0.833 0.833 CB 0.710 Z: 7 3.701 1.781 0.461 0.759 1.000 0.500 CB 0.461 Z: 6 4.076 1.667 0.489 0.541 0.800 0.600 CB 0.882 6 residues pruned to eliminate duplicates Z: 7 4.399 1.669 0.028 0.569 0.833 0.500 N 1.175 Z: 8 3.682 1.482 -0.074 0.416 1.000 0.571 CB 1.108 Z: 8 7.773 1.862 0.096 0.551 0.857 0.571 CB 1.598 9 residues pruned to eliminate duplicates Z: 9 8.579 1.626 0.451 0.828 0.875 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 6 10.076 1.804 0.678 0.699 1.000 0.600 CB 1.241 5 residues pruned to eliminate duplicates Z: 16 5.583 1.554 0.414 0.433 0.733 0.400 CB 0.958 16 residues pruned to eliminate duplicates Z: 8 4.605 1.579 0.431 0.570 0.857 0.571 CB 0.840 8 residues pruned to eliminate duplicates Z: 8 5.210 1.477 0.879 0.736 1.000 0.714 CB 0.574 Z: 7 2.101 1.607 -0.045 0.298 0.667 0.500 CB 1.051 Z: 10 10.138 1.670 0.470 0.691 1.000 0.556 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 3.489 1.168 0.443 0.764 1.000 0.800 C 0.732 Z: 6 5.633 1.991 0.551 0.336 0.800 0.400 N 1.220 Z: 7 6.088 1.843 0.490 0.583 0.833 0.667 N 1.002 8 residues pruned to eliminate duplicates Z: 9 4.291 1.632 0.398 0.331 0.750 0.500 CB 1.067 Z: 6 5.334 1.670 0.439 0.541 1.000 0.800 CB 0.954 Z: 6 4.028 1.524 0.827 0.501 0.800 0.800 CB 0.808 Z: 6 2.559 1.786 0.219 0.342 0.600 0.400 CB 1.041 Z: 6 3.784 1.128 1.045 0.752 1.000 0.800 N 0.586 Z: 7 7.469 1.963 0.134 0.811 0.833 0.833 N 1.254 7 residues pruned to eliminate duplicates Z: 11 6.150 1.685 0.449 0.431 0.700 0.500 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 5.158 1.773 0.056 0.513 0.833 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 6 4.210 1.946 0.577 0.188 0.600 0.400 CB 1.486 Z: 8 6.187 1.516 0.636 0.693 1.000 0.571 CB 0.790 Z: 20 13.417 1.852 0.200 0.833 0.895 0.737 CB 1.162 20 residues pruned to eliminate duplicates Z: 12 3.960 1.667 0.200 0.345 0.909 0.273 CB 0.777 Z: 8 7.504 1.589 0.383 0.768 1.000 0.571 CB 1.018 Z: 6 2.016 1.560 -0.047 0.689 1.000 1.000 CB 0.510 Z: 6 5.677 1.467 1.069 0.581 0.800 0.600 CB 0.967 Z: 7 4.851 1.309 0.455 0.766 0.833 0.833 CB 0.986 Z: 7 5.347 1.884 0.612 0.626 0.500 0.500 N 1.277 7 residues pruned to eliminate duplicates Z: 6 2.238 1.689 -0.178 0.734 0.800 0.600 CB 0.730 Z: 8 2.420 1.364 0.487 0.345 0.714 0.571 CB 0.747 7 1.731 1.261 0.167 0.363 0.667 0.500 N 0.835 ? Z: 6 2.667 1.242 0.496 0.723 0.600 0.400 CB 0.874 Z: 6 2.764 1.510 -0.122 0.493 0.800 0.400 N 1.174 Z: 7 4.350 1.827 0.229 0.405 0.667 0.667 CB 1.311 Z: 7 4.957 1.483 0.512 0.418 0.833 0.833 N 1.180 Z: 7 2.158 1.523 0.696 0.276 0.667 0.167 CB 0.659 Z: 7 2.048 1.334 0.145 0.243 0.667 0.500 CB 1.105 Z: 8 2.252 1.073 0.480 0.352 1.000 0.571 CB 0.628 Z: 9 8.482 1.803 0.361 0.860 1.000 0.750 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 2.557 1.360 0.095 0.443 1.000 0.600 CB 0.815 Z: 8 5.573 1.734 0.127 0.434 0.857 0.429 O 1.346 Z: 6 2.150 1.962 -0.381 0.434 0.800 0.400 CB 1.059 8 1.764 1.452 0.379 0.210 0.857 0.286 CB 0.547 ? Z: 8 4.139 1.400 0.283 0.538 1.000 0.571 N 0.839 6 0.462 1.114 0.403 0.533 0.800 0.600 CB 0.160 ? Z: 7 3.437 1.543 0.486 0.334 0.833 0.333 CB 0.881 Z: 14 12.222 1.886 0.102 0.774 1.000 0.769 CB 1.280 9 residues pruned to eliminate duplicates 6 1.789 1.432 0.312 0.331 0.600 0.200 N 0.854 ? Z: 6 5.416 1.589 0.079 0.788 1.000 0.800 CB 1.096 6 residues pruned to eliminate duplicates Z: 6 2.707 1.342 0.852 0.656 0.800 0.600 CB 0.527 Z: 7 3.209 1.766 0.016 0.411 0.667 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 11 3.648 1.292 0.469 0.440 0.700 0.400 CB 0.923 6 1.089 1.460 0.570 0.315 0.800 0.400 CB 0.326 ? Z: 6 3.774 1.790 0.334 0.536 1.000 0.400 CB 0.682 6 1.990 1.315 0.045 0.385 0.800 0.600 CB 0.915 ? Z: 20 11.141 1.819 -0.107 0.871 0.947 0.895 CB 1.211 28 residues pruned to eliminate duplicates 7 1.837 1.795 0.272 0.250 0.500 0.333 CB 0.876 ? Z: 6 5.627 1.230 0.710 0.756 1.000 0.600 CA 0.952 Z: 8 2.710 1.643 0.093 0.071 0.714 0.286 CB 1.398 8 residues pruned to eliminate duplicates Z: 8 3.989 1.639 0.509 0.242 0.714 0.286 N 1.150 Z: 8 11.056 1.893 0.648 0.709 0.857 0.857 N 1.293 Z: 10 5.454 1.831 0.127 0.592 0.889 0.444 CB 0.907 8 residues pruned to eliminate duplicates Z: 7 3.150 1.319 0.107 0.496 1.000 0.500 CB 0.884 Z: 6 7.352 1.794 0.636 0.426 1.000 0.400 N 1.209 Z: 6 2.867 1.544 0.726 0.311 0.600 0.200 O 0.989 6 1.805 1.325 0.155 0.499 0.600 0.600 CB 0.881 ? Z: 12 6.382 1.604 0.661 0.461 0.818 0.545 CB 0.918 12 residues pruned to eliminate duplicates Z: 6 2.038 1.509 0.460 0.225 0.600 0.200 N 0.951 Z: 8 4.324 1.747 0.546 0.650 0.714 0.429 CB 0.737 6 0.717 1.249 0.297 0.302 0.400 0.400 CB 0.618 ? Z: 8 3.300 1.527 0.162 0.449 0.857 0.571 CB 0.864 Z: 6 6.049 1.867 0.297 0.529 1.000 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 8 4.856 1.742 0.104 0.510 1.000 0.571 CB 0.945 8 residues pruned to eliminate duplicates Z: 8 12.184 1.684 0.778 0.776 1.000 0.429 CB 1.205 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.758 1.511 0.721 0.174 0.800 0.200 O 0.879 Z: 7 4.357 1.603 0.259 0.445 1.000 0.500 CB 0.932 7 1.899 1.510 0.576 0.348 0.833 0.333 CB 0.461 ? Z: 6 4.892 1.829 0.206 0.397 1.000 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 6 4.248 1.479 0.520 0.347 1.000 0.600 N 0.998 6 residues pruned to eliminate duplicates Z: 6 6.952 1.911 0.082 0.550 1.000 0.600 N 1.432 7 residues pruned to eliminate duplicates Z: 6 5.521 1.878 0.199 0.440 1.000 0.600 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 2.927 1.693 0.181 0.808 0.800 0.600 CB 0.626 3 residues pruned to eliminate duplicates Z: 6 4.639 1.763 0.182 0.619 0.800 0.400 CB 1.112 7 residues pruned to eliminate duplicates Z: 6 2.708 1.546 0.349 0.359 0.800 0.200 N 0.845 3 residues pruned to eliminate duplicates 6 1.700 1.321 0.221 0.347 0.800 0.400 N 0.696 ? Z: 7 8.193 1.544 0.345 0.783 1.000 0.500 N 1.256 6 residues pruned to eliminate duplicates Z: 6 6.869 1.619 0.202 0.698 1.000 0.800 N 1.318 6 residues pruned to eliminate duplicates Z: 8 4.201 1.392 0.032 0.729 0.857 0.571 N 1.050 8 residues pruned to eliminate duplicates Z: 7 8.968 1.893 1.071 0.392 0.833 0.333 N 1.256 Z: 7 5.206 1.792 0.597 0.270 0.667 0.333 CB 1.447 7 residues pruned to eliminate duplicates Z: 6 9.003 1.959 0.886 0.361 0.800 0.400 CA 1.584 Z: 9 11.620 1.888 0.619 0.673 1.000 0.500 CA 1.146 9 residues pruned to eliminate duplicates Z: 13 17.622 1.975 0.890 0.713 0.750 0.583 N 1.498 12 residues pruned to eliminate duplicates Z: 13 8.312 1.740 0.597 0.561 0.667 0.667 CA 1.221 13 residues pruned to eliminate duplicates Z: 9 11.380 2.118 0.760 0.430 0.750 0.500 CA 1.548 9 residues pruned to eliminate duplicates Z: 7 4.696 1.824 0.811 0.351 0.833 0.333 N 0.819 7 residues pruned to eliminate duplicates Z: 12 13.313 1.971 0.517 0.512 1.000 0.818 CB 1.327 Z: 12 15.504 1.730 1.242 0.747 0.909 0.364 CB 1.063 24 residues pruned to eliminate duplicates Z: 13 20.621 1.963 0.847 0.700 1.000 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 12 20.430 2.033 0.737 0.738 1.000 0.818 N 1.409 13 residues pruned to eliminate duplicates Z: 15 10.643 1.987 0.226 0.635 0.786 0.357 CB 1.309 15 residues pruned to eliminate duplicates Z: 13 10.921 2.117 0.461 0.597 0.833 0.333 CB 1.115 7 residues pruned to eliminate duplicates Z: 13 11.236 1.991 0.508 0.658 0.917 0.333 CB 1.017 13 residues pruned to eliminate duplicates Z: 13 5.594 2.049 0.166 0.533 0.833 0.250 CB 0.785 13 residues pruned to eliminate duplicates Z: 9 3.239 1.988 0.103 0.444 0.625 0.250 CB 0.885 9 residues pruned to eliminate duplicates 6 1.601 1.658 -0.153 0.361 0.600 0.200 CB 0.987 ? Z: 9 3.031 1.421 0.387 0.397 0.750 0.375 CB 0.808 Z: 6 4.147 1.652 0.539 0.428 1.000 0.200 N 0.786 Z: 6 5.853 1.677 0.858 0.487 1.000 0.400 N 0.851 6 residues pruned to eliminate duplicates Z: 6 3.832 1.646 -0.039 0.450 1.000 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 6 3.659 2.059 0.109 0.306 0.800 0.800 CB 1.112 6 residues pruned to eliminate duplicates Z: 6 6.480 2.189 0.252 0.446 0.800 0.800 CB 1.396 6 residues pruned to eliminate duplicates Z: 9 4.740 1.923 0.370 0.301 0.750 0.625 CB 1.059 9 residues pruned to eliminate duplicates Z: 10 8.124 1.882 0.208 0.457 0.889 0.444 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 7.789 1.808 0.362 0.422 0.800 0.400 CB 1.356 8 residues pruned to eliminate duplicates Z: 8 4.849 1.604 0.560 0.228 0.857 0.143 CB 1.175 6 residues pruned to eliminate duplicates Z: 7 12.883 1.859 0.760 0.773 0.833 0.833 CB 1.516 22 residues pruned to eliminate duplicates Z: 6 10.250 1.940 0.608 0.765 0.800 0.800 O 1.452 6 residues pruned to eliminate duplicates Z: 6 16.234 2.110 0.665 0.741 1.000 0.800 CB 1.665 9 residues pruned to eliminate duplicates Z: 7 10.892 1.956 0.501 0.830 0.833 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 9 6.389 1.845 0.511 0.490 0.750 0.375 CB 1.091 9 residues pruned to eliminate duplicates Z: 9 12.529 1.987 0.736 0.568 1.000 0.375 N 1.202 9 residues pruned to eliminate duplicates Z: 9 10.210 1.740 0.183 0.861 1.000 0.750 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 11.726 1.949 0.348 0.864 1.000 0.800 N 1.463 6 residues pruned to eliminate duplicates Z: 8 7.758 1.817 0.143 0.632 1.000 0.571 CB 1.247 9 residues pruned to eliminate duplicates Z: 6 7.395 1.771 0.198 0.842 1.000 0.800 O 1.161 8 residues pruned to eliminate duplicates Z: 7 8.320 1.687 0.379 0.897 1.000 1.000 N 1.045 6 residues pruned to eliminate duplicates Z: 9 9.875 1.789 0.148 0.707 1.000 0.875 CB 1.409 5 residues pruned to eliminate duplicates Z: 6 7.093 1.685 0.512 0.553 1.000 0.800 N 1.183 6 residues pruned to eliminate duplicates Z: 10 7.927 1.805 0.136 0.665 0.889 0.667 CB 1.244 10 residues pruned to eliminate duplicates Z: 14 4.650 1.641 0.118 0.448 0.846 0.308 CB 0.876 14 residues pruned to eliminate duplicates Z: 8 4.557 1.909 0.267 0.546 0.714 0.571 N 0.952 6 residues pruned to eliminate duplicates Z: 8 10.394 1.963 0.694 0.696 0.857 0.571 CB 1.152 7 residues pruned to eliminate duplicates Z: 9 12.559 2.055 0.599 0.842 0.750 0.375 CB 1.343 9 residues pruned to eliminate duplicates Z: 12 7.130 1.515 0.744 0.450 0.818 0.364 N 1.047 12 residues pruned to eliminate duplicates Z: 13 8.003 1.762 0.356 0.642 0.667 0.417 CB 1.270 9 residues pruned to eliminate duplicates Z: 7 10.347 1.993 0.832 0.837 0.667 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 7 3.723 1.779 0.399 0.289 0.667 0.333 CB 1.162 7 residues pruned to eliminate duplicates Z: 12 6.772 1.740 0.732 0.528 0.727 0.364 N 0.906 12 residues pruned to eliminate duplicates Z: 12 6.613 1.775 0.540 0.528 0.727 0.545 N 0.976 12 residues pruned to eliminate duplicates Z: 9 3.732 1.485 0.718 0.363 0.625 0.375 N 0.960 7 residues pruned to eliminate duplicates Z: 7 8.983 1.853 0.351 0.623 1.000 0.167 CB 1.304 Z: 6 5.777 1.935 0.140 0.667 0.800 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 10 3.708 1.655 0.205 0.357 0.778 0.222 CB 0.931 10 residues pruned to eliminate duplicates Z: 7 4.974 1.971 0.250 0.395 0.833 0.167 CB 1.106 7 residues pruned to eliminate duplicates Z: 6 7.395 1.845 0.507 0.475 1.000 0.200 CB 1.220 12 residues pruned to eliminate duplicates Z: 6 3.266 1.711 0.679 0.312 0.800 0.400 N 0.783 6 residues pruned to eliminate duplicates Z: 8 4.190 1.851 0.424 0.344 0.571 0.286 CB 1.245 Z: 12 11.742 1.889 0.730 0.431 0.818 0.455 CB 1.422 16 residues pruned to eliminate duplicates Z: 10 11.973 1.987 0.514 0.547 1.000 0.556 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 11.625 2.136 0.608 0.467 1.000 0.625 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 5.788 1.850 -0.200 0.613 1.000 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 9 12.748 2.291 0.719 0.556 1.000 0.250 CB 1.084 8 residues pruned to eliminate duplicates Z: 8 13.616 2.169 0.783 0.699 0.857 0.429 CB 1.296 9 residues pruned to eliminate duplicates Z: 6 11.116 2.260 0.208 0.583 1.000 0.600 CA 1.682 6 residues pruned to eliminate duplicates Z: 8 12.803 2.314 0.979 0.468 0.714 0.143 CB 1.528 8 residues pruned to eliminate duplicates Z: 8 8.603 2.402 0.483 0.580 0.857 0.286 N 0.986 8 residues pruned to eliminate duplicates Z: 9 9.899 2.314 0.757 0.524 0.875 0.250 CB 0.961 9 residues pruned to eliminate duplicates Z: 9 5.885 1.860 0.535 0.301 0.750 0.250 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 6.175 2.070 0.184 0.449 0.714 0.143 CB 1.405 7 residues pruned to eliminate duplicates Z: 8 8.249 1.900 0.459 0.388 0.857 0.429 O 1.477 9 residues pruned to eliminate duplicates Z: 8 6.368 2.125 0.241 0.354 0.857 0.286 CB 1.248 8 residues pruned to eliminate duplicates Z: 13 6.771 2.041 0.508 0.322 0.583 0.250 CB 1.325 17 residues pruned to eliminate duplicates Z: 8 5.165 1.941 0.739 0.240 0.714 0.143 N 1.095 8 residues pruned to eliminate duplicates Z: 12 9.779 2.186 0.794 0.471 0.636 0.455 CB 1.217 16 residues pruned to eliminate duplicates Z: 6 4.073 1.971 0.604 0.193 0.800 0.800 CB 1.038 6 residues pruned to eliminate duplicates Z: 7 5.915 2.143 0.711 0.322 0.500 0.333 CB 1.603 7 residues pruned to eliminate duplicates Z: 15 8.294 2.110 0.252 0.304 0.786 0.286 CB 1.327 15 residues pruned to eliminate duplicates Z: 15 6.188 2.083 0.339 0.312 0.571 0.357 CB 1.278 15 residues pruned to eliminate duplicates Z: 14 7.107 2.103 0.257 0.385 0.692 0.308 CB 1.218 14 residues pruned to eliminate duplicates Z: 15 4.087 1.884 0.051 0.193 0.571 0.429 CB 1.393 15 residues pruned to eliminate duplicates Z: 10 4.685 1.999 0.000 0.250 0.778 0.111 CB 1.340 10 residues pruned to eliminate duplicates Z: 19 5.781 1.858 0.226 0.177 0.778 0.222 CB 1.135 19 residues pruned to eliminate duplicates 7 1.340 1.620 -0.118 0.197 0.667 0.333 CB 0.824 ? 7 1.476 1.347 0.328 0.650 0.667 0.000 CB 0.439 ? Z: 7 6.318 1.739 0.208 0.582 0.833 0.333 CB 1.361 Z: 7 8.035 1.830 0.044 0.817 1.000 0.667 N 1.304 4 residues pruned to eliminate duplicates Z: 9 5.812 1.589 0.153 0.677 0.750 0.500 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 6.163 2.070 -0.325 0.832 1.000 0.600 CB 1.481 6 residues pruned to eliminate duplicates Z: 7 5.038 1.873 -0.288 0.765 0.833 0.833 CB 1.463 7 residues pruned to eliminate duplicates Z: 8 5.247 1.963 0.224 0.344 0.714 0.143 N 1.370 Z: 6 8.060 1.807 0.246 0.596 1.000 0.400 N 1.461 5 residues pruned to eliminate duplicates Z: 6 2.354 1.886 -0.229 0.533 0.600 0.400 N 1.167 6 residues pruned to eliminate duplicates Z: 7 5.741 1.777 0.134 0.533 0.833 0.500 N 1.351 5 residues pruned to eliminate duplicates Z: 9 3.528 1.458 0.265 0.450 0.625 0.500 CB 1.140 Z: 6 3.044 1.777 0.636 0.141 0.600 0.200 CB 1.217 6 residues pruned to eliminate duplicates Z: 6 8.108 2.035 0.869 0.293 0.800 0.600 CB 1.502 16 residues pruned to eliminate duplicates Z: 6 3.316 1.241 0.844 0.308 0.800 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 9 5.263 1.883 0.508 0.270 0.625 0.250 CB 1.362 11 residues pruned to eliminate duplicates Z: 7 16.372 2.132 0.677 0.799 1.000 0.333 N 1.439 Z: 7 16.062 2.073 0.466 0.828 1.000 0.833 N 1.625 7 residues pruned to eliminate duplicates Z: 7 15.042 2.095 0.298 0.803 1.000 0.500 N 1.733 7 residues pruned to eliminate duplicates Z: 8 11.058 1.816 0.571 0.575 1.000 0.571 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 7.558 1.950 0.699 0.340 0.857 0.429 N 1.198 8 residues pruned to eliminate duplicates Z: 9 5.167 1.747 0.401 0.201 0.750 0.500 N 1.419 Z: 19 13.264 1.871 0.377 0.720 0.833 0.722 CB 1.194 28 residues pruned to eliminate duplicates Z: 8 3.449 1.792 0.388 0.287 0.571 0.429 N 1.165 Z: 13 10.873 1.730 0.641 0.773 0.833 0.667 N 1.042 21 residues pruned to eliminate duplicates Z: 25 17.124 1.838 0.455 0.852 0.875 0.708 CB 1.105 25 residues pruned to eliminate duplicates Z: 20 15.658 1.959 0.365 0.822 0.842 0.684 CB 1.206 20 residues pruned to eliminate duplicates Z: 13 13.127 2.010 0.425 0.747 0.750 0.417 CB 1.416 13 residues pruned to eliminate duplicates Z: 17 14.815 1.970 0.243 0.892 0.938 0.875 CB 1.159 17 residues pruned to eliminate duplicates Z: 11 7.459 1.779 0.277 0.580 0.900 0.600 N 1.068 11 residues pruned to eliminate duplicates Z: 8 3.247 1.809 0.127 0.604 0.714 0.429 N 0.763 8 residues pruned to eliminate duplicates Z: 17 10.371 1.998 0.222 0.530 0.875 0.562 CB 1.178 17 residues pruned to eliminate duplicates Z: 18 11.495 1.870 0.305 0.579 0.882 0.353 CB 1.200 18 residues pruned to eliminate duplicates Z: 11 9.264 1.858 0.408 0.535 0.900 0.600 CB 1.203 11 residues pruned to eliminate duplicates Z: 6 9.579 2.127 0.438 0.558 1.000 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 10 6.996 1.954 0.516 0.385 0.778 0.444 CB 1.144 Z: 13 11.449 1.851 0.248 0.800 0.917 0.667 CB 1.200 23 residues pruned to eliminate duplicates Z: 14 11.962 1.774 0.414 0.728 0.846 0.385 CB 1.273 13 residues pruned to eliminate duplicates Z: 13 8.863 1.752 0.231 0.718 0.833 0.583 CB 1.169 13 residues pruned to eliminate duplicates Z: 15 12.411 1.732 0.412 0.670 0.857 0.357 N 1.352 15 residues pruned to eliminate duplicates Z: 16 11.297 1.893 0.329 0.657 0.867 0.467 CB 1.156 16 residues pruned to eliminate duplicates Z: 16 10.323 1.911 0.488 0.702 0.733 0.400 CB 1.064 16 residues pruned to eliminate duplicates Z: 9 7.360 1.889 0.017 0.517 0.875 0.250 N 1.521 7 residues pruned to eliminate duplicates Z: 9 8.061 1.656 0.463 0.704 0.875 0.625 O 1.117 9 residues pruned to eliminate duplicates Z: 9 10.119 1.850 0.731 0.652 0.750 0.625 N 1.293 9 residues pruned to eliminate duplicates Z: 9 4.916 1.726 0.562 0.534 0.500 0.500 N 1.247 9 residues pruned to eliminate duplicates Z: 9 10.928 1.865 0.557 0.626 0.875 0.625 N 1.350 10 residues pruned to eliminate duplicates Z: 8 12.345 1.784 0.693 0.822 1.000 0.857 CB 1.168 7 residues pruned to eliminate duplicates Z: 10 11.511 1.609 0.569 0.760 1.000 0.333 N 1.207 10 residues pruned to eliminate duplicates Z: 8 8.205 1.654 0.459 0.847 0.857 0.429 CB 1.113 8 residues pruned to eliminate duplicates Z: 8 4.877 1.769 0.430 0.420 0.714 0.286 N 1.109 Z: 16 10.754 1.893 0.023 0.790 0.867 0.600 CB 1.282 7 residues pruned to eliminate duplicates Z: 13 14.642 2.000 0.447 0.717 0.750 0.583 N 1.600 16 residues pruned to eliminate duplicates Z: 12 15.502 1.980 0.221 0.862 0.909 0.636 CB 1.562 12 residues pruned to eliminate duplicates Z: 13 14.512 1.975 0.359 0.798 0.917 0.583 N 1.312 24 residues pruned to eliminate duplicates Z: 10 12.972 1.958 0.323 0.817 1.000 0.778 N 1.267 12 residues pruned to eliminate duplicates Z: 13 17.214 2.071 0.238 0.838 1.000 0.667 CB 1.448 12 residues pruned to eliminate duplicates Z: 6 12.315 2.195 0.453 0.852 1.000 0.600 N 1.277 Z: 7 15.942 2.164 0.431 0.793 1.000 0.833 CB 1.625 7 residues pruned to eliminate duplicates Z: 10 14.730 2.178 0.290 0.808 1.000 0.889 CB 1.336 24 residues pruned to eliminate duplicates Z: 6 7.445 2.048 0.363 0.680 0.800 0.600 N 1.264 6 residues pruned to eliminate duplicates Z: 16 8.954 1.795 0.364 0.448 0.867 0.333 N 1.149 11 residues pruned to eliminate duplicates Z: 11 10.919 1.921 0.114 0.804 1.000 0.400 N 1.238 11 residues pruned to eliminate duplicates Z: 18 10.457 1.991 0.198 0.660 0.765 0.353 CB 1.199 18 residues pruned to eliminate duplicates Z: 8 8.137 1.991 0.285 0.686 0.857 0.286 CB 1.183 8 residues pruned to eliminate duplicates Z: 11 6.729 1.945 0.276 0.552 0.800 0.300 CB 1.020 15 residues pruned to eliminate duplicates Z: 12 17.192 1.993 0.462 0.793 1.000 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 8 5.976 2.046 -0.044 0.729 0.857 0.714 N 1.097 8 residues pruned to eliminate duplicates Z: 9 8.416 1.992 0.380 0.569 0.750 0.375 N 1.350 9 residues pruned to eliminate duplicates Z: 12 12.080 1.948 0.271 0.752 0.909 0.727 N 1.292 19 residues pruned to eliminate duplicates Z: 15 15.733 1.841 0.258 0.740 1.000 0.786 N 1.465 14 residues pruned to eliminate duplicates Z: 9 12.247 2.116 0.086 0.714 1.000 0.750 CB 1.553 9 residues pruned to eliminate duplicates Z: 7 9.223 1.925 0.397 0.537 1.000 0.667 CB 1.350 7 residues pruned to eliminate duplicates Z: 12 9.503 2.046 0.359 0.557 0.727 0.636 N 1.340 12 residues pruned to eliminate duplicates Z: 13 12.706 1.971 0.138 0.659 1.000 0.667 N 1.410 13 residues pruned to eliminate duplicates Z: 11 10.648 2.098 0.396 0.434 0.800 0.500 CB 1.539 11 residues pruned to eliminate duplicates Z: 13 5.055 1.592 0.269 0.347 0.667 0.333 N 1.278 13 residues pruned to eliminate duplicates Z: 7 7.020 1.752 0.716 0.660 0.667 0.500 N 1.233 7 residues pruned to eliminate duplicates Z: 15 10.251 1.698 0.392 0.628 0.929 0.643 CB 1.107 15 residues pruned to eliminate duplicates 8 1.597 1.693 0.287 0.247 0.857 0.000 N 0.432 ? Z: 9 4.150 1.717 0.699 0.225 0.625 0.375 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 6.865 1.569 0.634 0.832 0.800 0.600 N 1.124 6 residues pruned to eliminate duplicates Z: 12 6.473 1.833 0.411 0.476 0.727 0.182 CB 1.063 20 residues pruned to eliminate duplicates Z: 9 6.599 1.615 0.801 0.719 0.750 0.500 CB 0.877 9 residues pruned to eliminate duplicates Z: 11 7.555 1.918 0.457 0.350 0.700 0.400 N 1.436 13 residues pruned to eliminate duplicates Z: 12 10.023 1.620 0.579 0.602 1.000 0.545 CB 1.072 10 residues pruned to eliminate duplicates Z: 9 8.072 1.756 0.744 0.472 0.750 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 6 2.793 1.422 0.530 0.314 0.800 0.600 CB 0.882 4 residues pruned to eliminate duplicates 358 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 8 E: 7 F: 8 G: 6 H: 6 I: 11 J: 6 K: 6 L: 6 M: 7 N: 6 O: 8 P: 15 Q: 8 R: 7 S: 18 T: 8 U: 8 V: 12 W: 9 X: 11 Y: 13 Z: 7 Z: 11 Z: 13 Z: 10 Z: 8 Z: 7 Z: 26 Z: 10 Z: 18 Z: 16 Z: 14 CC for partial structure against native data = 10.05 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.526, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.599, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6593 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1075 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 8.379 1.870 0.328 0.295 0.750 0.375 CB 1.415 B: 11 6.820 1.995 0.055 0.309 0.800 0.200 CB 1.584 11 residues pruned to eliminate duplicates C: 12 6.128 1.617 0.082 0.686 0.909 0.636 CB 0.979 D: 6 3.628 1.706 0.186 0.505 0.800 0.600 N 0.997 E: 11 20.503 1.929 0.817 0.768 0.900 0.800 CA 1.621 F: 6 9.727 1.898 0.172 0.828 1.000 1.000 CB 1.473 6 residues pruned to eliminate duplicates G: 6 3.642 1.852 0.337 0.522 0.600 0.400 CB 1.072 H: 7 3.883 2.029 -0.073 0.399 1.000 0.500 CB 0.938 I: 6 9.703 2.050 0.391 0.665 0.800 0.600 O 1.633 J: 8 10.011 1.796 0.203 0.810 1.000 0.571 N 1.337 7 residues pruned to eliminate duplicates K: 6 12.209 2.003 0.622 0.603 1.000 0.400 N 1.523 6 residues pruned to eliminate duplicates L: 6 8.755 2.079 0.370 0.644 1.000 1.000 CB 1.202 M: 9 7.986 1.780 -0.067 0.765 1.000 1.000 CB 1.344 N: 14 7.414 1.883 0.213 0.513 0.846 0.462 CB 1.051 O: 9 5.702 1.798 0.532 0.279 0.750 0.375 CB 1.253 P: 9 7.777 1.514 0.714 0.728 0.875 0.375 C 0.986 Q: 10 6.709 1.782 0.625 0.407 0.556 0.556 CB 1.533 10 residues pruned to eliminate duplicates R: 7 5.863 1.769 0.202 0.574 0.833 0.500 N 1.259 S: 12 8.678 1.995 0.497 0.294 0.818 0.273 CB 1.350 15 residues pruned to eliminate duplicates T: 6 6.987 1.556 0.668 0.716 1.000 0.600 CB 0.989 U: 9 8.402 1.661 0.624 0.696 0.875 0.500 CB 1.052 V: 6 7.996 2.044 0.596 0.555 0.800 0.200 CB 1.299 W: 6 5.308 2.033 -0.024 0.833 0.800 0.600 CB 1.123 X: 7 9.406 2.020 0.548 0.692 0.667 0.667 CA 1.546 Y: 9 7.490 1.606 1.035 0.377 0.750 0.500 CA 1.232 Z: 8 4.113 1.767 0.414 0.206 1.000 0.429 CB 0.882 9 residues pruned to eliminate duplicates Z: 7 8.532 2.291 0.422 0.781 1.000 0.500 CB 0.834 Z: 7 10.308 2.080 -0.018 0.889 1.000 0.833 CB 1.482 Z: 6 2.063 1.455 0.653 0.264 0.800 0.400 CB 0.628 Z: 6 4.465 1.803 0.126 0.586 1.000 0.400 CB 0.906 Z: 6 6.443 1.396 0.559 0.717 1.000 0.600 C 1.087 6 residues pruned to eliminate duplicates Z: 11 8.298 1.652 0.451 0.527 1.000 0.400 N 1.066 7 residues pruned to eliminate duplicates Z: 8 4.348 1.810 0.312 0.318 0.714 0.714 CB 1.185 Z: 6 2.322 1.305 0.914 0.278 0.600 0.400 C 0.890 Z: 6 8.227 2.114 0.181 0.553 0.800 0.800 CB 1.750 6 residues pruned to eliminate duplicates Z: 6 3.916 1.523 0.379 0.804 1.000 0.800 N 0.639 6 residues pruned to eliminate duplicates Z: 6 6.527 1.476 0.366 0.720 1.000 0.800 N 1.187 Z: 7 3.841 1.640 0.071 0.375 0.833 0.500 CB 1.223 Z: 6 2.959 1.436 0.310 0.706 1.000 0.600 CB 0.583 6 residues pruned to eliminate duplicates Z: 6 7.120 1.872 0.378 0.474 0.800 0.600 O 1.584 Z: 6 5.960 1.933 0.059 0.649 1.000 0.800 N 1.133 6 residues pruned to eliminate duplicates Z: 7 4.941 1.912 0.378 0.486 0.667 0.667 CB 1.164 Z: 8 2.952 1.952 0.255 0.348 0.714 0.286 CB 0.752 Z: 13 6.735 1.637 0.496 0.326 0.833 0.417 N 1.154 Z: 9 6.321 1.608 0.251 0.715 0.875 0.375 CB 1.044 Z: 12 11.399 2.118 0.582 0.367 0.727 0.364 CB 1.626 12 residues pruned to eliminate duplicates Z: 11 4.733 1.754 0.424 0.225 0.700 0.300 N 1.181 Z: 9 20.344 2.107 0.688 0.901 1.000 0.875 CB 1.445 14 residues pruned to eliminate duplicates Z: 7 3.909 1.795 0.013 0.811 1.000 0.500 CB 0.669 Z: 8 6.719 1.751 0.524 0.410 0.714 0.286 N 1.464 Z: 9 6.656 1.847 0.137 0.449 0.750 0.375 CB 1.574 7 residues pruned to eliminate duplicates Z: 6 2.969 2.110 0.095 0.469 0.600 0.600 CB 0.989 Z: 7 5.201 1.490 0.879 0.782 0.833 0.667 CB 0.710 Z: 6 4.640 1.920 0.482 0.622 0.800 0.800 CB 0.813 Z: 8 3.327 1.642 0.603 0.280 0.714 0.429 CB 0.857 Z: 6 6.445 1.733 0.129 0.720 1.000 0.600 CB 1.208 6 0.419 1.429 0.155 0.299 0.400 0.400 CB 0.356 ? 6 1.553 1.597 -0.043 0.293 0.800 0.400 CB 0.717 ? Z: 6 5.590 1.904 0.703 0.849 1.000 1.000 CB 0.572 6 1.235 1.297 0.602 0.299 0.600 0.400 CB 0.554 ? Z: 11 12.727 2.066 0.086 0.794 1.000 0.900 CB 1.387 10 residues pruned to eliminate duplicates Z: 6 4.716 1.740 0.124 0.580 0.800 0.600 N 1.248 Z: 9 8.529 2.061 -0.080 0.865 1.000 1.000 CB 1.165 7 residues pruned to eliminate duplicates Z: 11 12.357 1.949 0.542 0.848 0.900 0.800 CB 1.072 11 residues pruned to eliminate duplicates Z: 6 4.821 1.442 0.629 0.673 1.000 0.800 C 0.782 Z: 8 5.213 1.777 0.525 0.558 0.857 0.571 CB 0.802 6 1.100 0.989 0.865 0.128 0.800 0.200 CB 0.531 ? Z: 6 4.477 1.585 0.343 0.433 1.000 0.800 CB 1.008 Z: 10 2.759 1.592 0.292 0.334 0.667 0.444 CB 0.804 Z: 6 3.551 1.681 0.198 0.394 0.800 0.400 O 1.104 Z: 6 7.935 1.851 0.396 0.430 1.000 0.600 CB 1.476 7 residues pruned to eliminate duplicates 7 1.418 1.399 0.239 0.088 0.500 0.167 O 1.137 ? Z: 6 2.136 1.445 0.551 0.267 0.800 0.600 CB 0.695 Z: 7 5.124 1.656 0.224 0.591 0.833 0.667 N 1.134 Z: 6 3.923 1.589 0.816 0.415 0.800 0.400 CB 0.831 Z: 7 7.080 1.861 0.589 0.472 0.833 0.667 CB 1.207 8 1.804 1.528 -0.027 0.437 0.714 0.429 CB 0.685 ? Z: 9 5.166 1.582 0.384 0.294 0.875 0.625 O 1.200 Z: 6 2.331 1.721 -0.102 0.305 1.000 1.000 N 0.838 Z: 7 2.704 1.307 0.164 0.481 0.833 0.333 CB 0.887 Z: 6 5.818 1.663 0.440 0.614 1.000 0.800 N 0.976 5 residues pruned to eliminate duplicates Z: 6 6.776 1.971 0.556 0.745 1.000 0.800 CB 0.794 5 residues pruned to eliminate duplicates Z: 15 13.645 1.864 0.524 0.731 0.857 0.714 N 1.217 9 residues pruned to eliminate duplicates Z: 10 8.902 1.954 0.624 0.375 0.778 0.333 CB 1.375 Z: 6 2.931 1.674 -0.234 0.803 1.000 0.800 CB 0.784 Z: 8 4.039 1.539 0.087 0.491 1.000 0.571 CB 0.921 Z: 11 6.306 1.770 0.584 0.435 0.800 0.400 N 0.952 11 residues pruned to eliminate duplicates Z: 10 4.064 1.701 0.124 0.735 0.778 0.556 CB 0.737 Z: 8 3.837 1.526 0.376 0.343 0.714 0.286 N 1.148 6 1.987 1.426 0.346 0.297 0.600 0.600 CB 0.969 ? Z: 13 5.299 1.637 0.387 0.309 0.667 0.500 CB 1.250 Z: 11 4.411 1.463 0.390 0.283 0.900 0.400 CB 0.972 7 residues pruned to eliminate duplicates Z: 6 6.787 1.694 0.632 0.640 0.800 0.600 N 1.204 Z: 7 9.070 1.921 0.669 0.555 1.000 0.833 CB 1.095 Z: 6 7.646 1.956 0.448 0.470 1.000 0.600 CB 1.245 4 residues pruned to eliminate duplicates Z: 6 5.903 1.536 0.451 0.800 0.800 0.400 N 1.139 Z: 14 13.532 1.931 0.139 0.822 0.923 0.846 N 1.398 14 residues pruned to eliminate duplicates Z: 8 4.608 1.702 0.259 0.379 0.714 0.571 N 1.294 8 residues pruned to eliminate duplicates Z: 10 4.530 1.632 0.318 0.305 0.667 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 9.282 1.560 1.099 0.843 0.833 0.667 CB 1.034 Z: 7 5.539 1.738 -0.061 0.649 1.000 0.667 N 1.206 Z: 6 3.204 1.469 0.348 0.638 0.800 0.600 N 0.795 Z: 9 11.744 2.035 0.217 0.823 1.000 0.875 CB 1.267 11 residues pruned to eliminate duplicates Z: 8 3.791 1.604 0.725 0.449 0.714 0.286 N 0.764 Z: 6 4.387 1.847 0.708 0.384 0.600 0.600 CB 1.172 Z: 7 10.381 1.983 0.604 0.692 0.833 0.833 CB 1.342 7 residues pruned to eliminate duplicates Z: 6 3.122 1.413 0.513 0.621 0.800 0.800 C 0.728 Z: 6 2.665 1.454 0.567 0.373 0.600 0.600 CB 0.999 6 -0.184 1.558 0.417 0.565 1.000 0.600 CB-0.035 ? Z: 10 3.732 1.453 0.357 0.174 0.778 0.333 O 1.203 Z: 10 3.685 1.332 0.437 0.352 0.889 0.556 N 0.847 6 1.655 1.327 0.191 0.284 0.800 0.400 N 0.747 ? Z: 8 2.710 1.124 0.673 0.303 0.714 0.571 O 0.949 Z: 8 2.315 1.541 0.099 0.424 0.714 0.429 CB 0.782 6 1.882 1.201 0.191 0.294 0.800 0.600 O 0.926 ? Z: 6 2.418 1.270 0.362 0.294 1.000 0.800 O 0.788 6 1.525 1.372 0.313 0.417 0.600 0.400 N 0.689 ? Z: 8 3.422 1.235 0.627 0.356 0.857 0.429 N 0.878 Z: 6 2.508 1.454 0.306 0.501 1.000 0.400 CB 0.590 Z: 8 8.920 1.827 0.649 0.567 0.857 0.714 CB 1.224 Z: 9 4.065 1.795 0.449 0.304 0.750 0.500 CB 0.917 Z: 6 2.292 0.997 0.350 0.804 0.800 0.600 CB 0.730 7 1.924 1.469 0.261 0.295 0.667 0.333 CB 0.800 ? Z: 6 4.783 1.828 0.193 0.411 0.800 0.400 CB 1.346 Z: 15 5.855 1.800 0.472 0.296 0.714 0.429 N 1.039 Z: 8 3.331 1.706 0.687 0.201 0.714 0.714 CB 0.874 Z: 6 3.427 1.728 0.273 0.414 1.000 0.400 CB 0.763 Z: 9 4.722 1.698 0.025 0.671 0.875 0.625 N 0.936 Z: 7 8.528 1.612 1.088 0.861 0.833 0.500 N 0.912 Z: 12 6.284 1.599 0.245 0.524 0.818 0.273 CB 1.136 6 1.572 1.314 0.348 0.243 0.600 0.200 N 0.890 ? Z: 8 5.288 1.518 0.343 0.819 0.857 0.571 CB 0.867 5 residues pruned to eliminate duplicates 8 1.527 1.321 0.224 0.388 0.571 0.429 CB 0.703 ? Z: 8 5.328 1.946 0.386 0.361 0.571 0.286 N 1.518 Z: 6 8.609 1.909 0.316 0.649 0.800 0.800 CB 1.668 8 residues pruned to eliminate duplicates Z: 6 2.306 1.441 -0.167 0.439 1.000 0.800 C 0.914 Z: 6 3.312 1.119 1.037 0.481 1.000 0.600 CB 0.662 Z: 6 3.756 1.473 0.632 0.414 0.800 0.600 CB 0.955 Z: 6 2.188 1.470 0.442 0.270 0.600 0.400 N 0.999 Z: 7 5.348 1.753 0.309 0.475 0.833 0.500 N 1.171 6 residues pruned to eliminate duplicates Z: 7 4.767 1.595 0.261 0.385 0.833 0.500 O 1.312 11 residues pruned to eliminate duplicates Z: 6 2.609 1.306 -0.159 0.840 1.000 1.000 CA 0.792 Z: 6 7.457 1.634 0.460 0.574 1.000 0.800 CB 1.302 Z: 11 2.746 1.389 0.400 0.199 0.800 0.400 CB 0.798 11 residues pruned to eliminate duplicates 6 1.867 1.266 0.383 0.298 0.600 0.400 N 0.997 ? Z: 6 2.480 1.843 0.670 0.100 0.400 0.200 CB 1.502 6 residues pruned to eliminate duplicates Z: 6 3.913 1.361 0.620 0.321 1.000 0.600 CB 0.966 6 1.982 1.179 0.992 0.262 0.800 0.400 CB 0.619 ? Z: 7 4.974 1.415 0.417 0.433 1.000 0.833 CA 1.085 Z: 6 2.260 1.307 0.343 0.321 0.800 0.400 CA 0.877 6 1.699 1.279 0.668 0.421 0.800 0.400 CB 0.484 ? 6 1.350 1.232 0.016 0.414 1.000 0.600 CB 0.528 ? Z: 9 6.331 1.647 0.217 0.786 1.000 0.875 CB 0.868 Z: 9 2.843 1.369 0.602 0.309 0.625 0.250 CB 0.906 9 residues pruned to eliminate duplicates Z: 12 4.387 1.564 0.392 0.460 0.636 0.273 N 0.995 12 residues pruned to eliminate duplicates Z: 6 5.034 1.111 0.860 0.826 1.000 1.000 N 0.822 Z: 7 2.972 1.299 0.802 0.581 0.833 0.833 N 0.575 Z: 6 2.497 1.486 0.285 0.299 0.800 0.800 CB 0.915 Z: 7 4.252 1.727 0.768 0.247 0.833 0.500 CB 0.914 Z: 8 3.763 1.318 0.699 0.423 0.714 0.429 CB 0.963 Z: 7 3.980 1.763 0.079 0.478 0.833 0.500 CB 1.048 Z: 8 3.678 1.337 0.532 0.288 0.857 0.429 CB 1.005 Z: 10 7.732 1.706 0.689 0.299 1.000 0.667 CB 1.119 Z: 8 4.180 1.986 0.099 0.306 0.857 0.714 CB 1.048 Z: 6 6.468 1.499 0.378 0.864 1.000 1.000 N 1.027 7 1.843 1.229 0.606 0.406 0.667 0.333 O 0.631 ? Using tripeptides from previous cycle as seeds Z: 6 4.347 1.713 0.636 0.273 0.600 0.200 CB 1.495 Z: 8 3.888 1.597 0.533 0.265 0.714 0.429 CB 1.099 6 residues pruned to eliminate duplicates Z: 7 3.282 1.199 0.746 0.494 0.667 0.667 N 0.966 Z: 6 2.261 1.507 0.032 0.336 0.800 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 8 5.430 1.607 0.377 0.419 0.857 0.714 CA 1.177 11 residues pruned to eliminate duplicates Z: 6 7.412 1.564 0.506 0.815 1.000 0.400 CA 1.070 Z: 6 7.528 1.764 0.752 0.248 1.000 0.400 CA 1.456 Z: 6 2.346 1.442 0.415 0.472 1.000 1.000 CB 0.529 4 residues pruned to eliminate duplicates Z: 6 3.542 1.486 0.319 0.349 0.800 0.600 N 1.189 Z: 9 5.654 1.702 -0.061 0.497 1.000 0.750 O 1.255 7 residues pruned to eliminate duplicates Z: 7 7.021 1.674 0.332 0.543 1.000 0.500 CB 1.232 18 residues pruned to eliminate duplicates Z: 6 5.541 1.784 0.375 0.814 1.000 0.600 CB 0.769 4 residues pruned to eliminate duplicates Z: 10 4.663 1.542 0.125 0.481 0.889 0.333 CB 1.028 Z: 6 6.887 1.696 0.097 0.706 1.000 0.800 O 1.374 Z: 10 8.181 1.583 0.447 0.542 0.889 0.444 CB 1.286 5 residues pruned to eliminate duplicates Z: 9 9.717 1.668 0.567 0.746 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 7.767 1.653 0.101 0.763 1.000 0.714 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 8.842 1.616 0.282 0.812 1.000 0.857 CB 1.229 8 residues pruned to eliminate duplicates Z: 9 8.735 1.704 0.201 0.698 1.000 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 6 2.467 1.759 0.704 0.163 0.400 0.200 CB 1.388 8 residues pruned to eliminate duplicates Z: 6 4.258 1.660 0.457 0.282 0.800 0.200 N 1.258 Z: 8 6.288 1.847 0.431 0.543 0.714 0.429 CB 1.207 8 residues pruned to eliminate duplicates Z: 9 5.562 1.808 0.923 0.379 0.625 0.500 CA 1.029 9 residues pruned to eliminate duplicates Z: 9 9.997 1.990 0.853 0.486 0.750 0.500 N 1.295 9 residues pruned to eliminate duplicates Z: 17 11.361 1.789 0.639 0.463 0.750 0.438 CB 1.341 17 residues pruned to eliminate duplicates Z: 10 18.131 1.989 0.748 0.695 1.000 0.889 CA 1.454 10 residues pruned to eliminate duplicates Z: 8 6.939 2.063 0.412 0.545 0.857 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 7 9.275 1.975 0.808 0.596 1.000 0.833 N 0.967 6 residues pruned to eliminate duplicates Z: 7 8.412 2.077 0.609 0.506 0.833 0.667 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 9.836 1.988 0.569 0.657 0.800 0.400 CB 1.077 11 residues pruned to eliminate duplicates Z: 9 8.859 2.044 0.453 0.663 0.875 0.375 CB 1.036 7 residues pruned to eliminate duplicates Z: 15 15.454 1.807 0.619 0.635 0.929 0.571 CA 1.340 15 residues pruned to eliminate duplicates Z: 7 4.984 1.984 0.470 0.351 0.667 0.000 CB 1.230 5 residues pruned to eliminate duplicates Z: 6 4.158 1.879 0.188 0.439 0.800 0.600 CB 1.108 2 residues pruned to eliminate duplicates Z: 6 10.939 1.788 1.186 0.437 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 9 6.305 1.883 0.335 0.396 0.750 0.375 CB 1.319 9 residues pruned to eliminate duplicates Z: 6 4.713 1.457 0.698 0.286 1.000 0.400 CB 1.084 6 residues pruned to eliminate duplicates Z: 8 10.577 2.078 0.280 0.685 1.000 0.571 CB 1.269 7 residues pruned to eliminate duplicates Z: 7 12.115 2.088 0.445 0.857 1.000 1.000 CB 1.208 7 residues pruned to eliminate duplicates Z: 7 8.412 2.010 0.375 0.635 0.833 0.833 N 1.314 7 residues pruned to eliminate duplicates Z: 9 9.081 1.951 0.407 0.610 0.875 0.500 CB 1.204 9 residues pruned to eliminate duplicates Z: 6 14.398 2.053 0.738 0.758 1.000 0.800 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 13.314 2.050 0.664 0.701 1.000 0.800 CB 1.453 6 residues pruned to eliminate duplicates Z: 8 7.026 1.929 0.681 0.626 0.714 0.429 N 1.018 8 residues pruned to eliminate duplicates Z: 6 5.181 1.712 0.000 0.857 0.800 0.800 N 1.246 6 residues pruned to eliminate duplicates Z: 6 8.054 1.724 0.081 0.864 1.000 1.000 O 1.417 6 residues pruned to eliminate duplicates Z: 10 6.710 1.434 0.063 0.815 1.000 0.889 N 1.116 5 residues pruned to eliminate duplicates Z: 7 6.176 1.447 0.434 0.729 1.000 0.667 O 0.989 7 residues pruned to eliminate duplicates Z: 8 2.999 1.455 0.064 0.675 0.857 0.571 CB 0.726 8 residues pruned to eliminate duplicates Z: 10 5.509 1.512 0.068 0.535 1.000 0.556 N 1.099 10 residues pruned to eliminate duplicates Z: 10 7.252 1.538 0.292 0.574 1.000 0.667 N 1.133 11 residues pruned to eliminate duplicates Z: 11 7.001 1.465 0.146 0.727 1.000 0.800 O 1.074 11 residues pruned to eliminate duplicates Z: 13 4.694 1.656 0.381 0.333 0.917 0.583 CB 0.776 Z: 7 3.038 1.557 0.551 0.694 0.833 0.167 CB 0.516 7 residues pruned to eliminate duplicates Z: 8 11.918 1.876 0.664 0.561 1.000 0.571 CB 1.360 12 residues pruned to eliminate duplicates Z: 6 6.451 1.793 0.640 0.823 0.800 0.600 CB 0.927 6 residues pruned to eliminate duplicates Z: 8 7.544 1.760 0.747 0.689 0.857 0.571 CB 0.910 8 residues pruned to eliminate duplicates Z: 18 5.720 1.547 0.425 0.432 0.765 0.353 CB 0.883 18 residues pruned to eliminate duplicates Z: 8 5.280 1.589 0.455 0.592 0.714 0.286 CB 1.107 8 residues pruned to eliminate duplicates Z: 12 4.900 1.807 0.283 0.646 0.455 0.273 N 1.224 12 residues pruned to eliminate duplicates Z: 9 6.933 1.771 0.512 0.488 0.875 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 11 5.735 1.818 0.222 0.514 0.700 0.400 CB 1.150 11 residues pruned to eliminate duplicates Z: 8 3.939 1.743 0.226 0.312 0.714 0.143 CB 1.201 Z: 6 4.728 1.691 0.349 0.582 0.800 0.200 CB 1.071 Z: 11 12.757 2.101 0.701 0.391 1.000 0.500 CB 1.266 7 residues pruned to eliminate duplicates Z: 10 11.502 2.032 0.196 0.560 1.000 0.444 CB 1.488 10 residues pruned to eliminate duplicates Z: 12 8.055 2.105 0.338 0.369 0.818 0.455 CB 1.213 12 residues pruned to eliminate duplicates Z: 9 13.277 2.080 0.394 0.588 0.875 0.625 CB 1.701 9 residues pruned to eliminate duplicates Z: 11 10.806 1.806 0.400 0.653 0.900 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 11 10.751 2.097 0.608 0.347 0.900 0.400 CB 1.323 11 residues pruned to eliminate duplicates Z: 11 11.259 2.065 0.630 0.431 0.900 0.300 CB 1.262 11 residues pruned to eliminate duplicates Z: 11 8.456 2.148 0.385 0.440 0.700 0.300 CB 1.367 11 residues pruned to eliminate duplicates Z: 9 11.971 2.126 0.682 0.584 0.750 0.125 CB 1.456 9 residues pruned to eliminate duplicates Z: 11 8.447 2.062 0.497 0.240 0.800 0.300 CB 1.462 13 residues pruned to eliminate duplicates Z: 10 7.651 1.975 0.154 0.346 0.889 0.111 CB 1.488 10 residues pruned to eliminate duplicates Z: 11 7.903 1.843 0.789 0.218 0.700 0.300 CB 1.508 11 residues pruned to eliminate duplicates Z: 13 8.359 1.884 0.479 0.294 0.750 0.417 CB 1.454 13 residues pruned to eliminate duplicates Z: 9 7.564 2.058 0.516 0.359 0.625 0.250 CB 1.596 9 residues pruned to eliminate duplicates Z: 12 12.551 2.122 0.596 0.458 0.727 0.364 CB 1.604 12 residues pruned to eliminate duplicates Z: 10 4.947 1.679 0.598 0.351 0.556 0.222 N 1.299 10 residues pruned to eliminate duplicates Z: 12 7.743 2.165 0.259 0.447 0.636 0.364 CB 1.421 12 residues pruned to eliminate duplicates Z: 8 6.775 1.884 0.184 0.497 0.714 0.429 CB 1.611 6 residues pruned to eliminate duplicates Z: 10 6.853 1.627 0.306 0.561 1.000 0.444 N 1.013 13 residues pruned to eliminate duplicates Z: 7 9.197 1.968 0.170 0.732 0.833 0.500 N 1.588 8 residues pruned to eliminate duplicates Z: 6 8.802 2.169 -0.196 0.808 1.000 0.800 CB 1.725 6 residues pruned to eliminate duplicates Z: 8 7.671 1.848 0.060 0.727 0.857 0.571 CB 1.407 8 residues pruned to eliminate duplicates Z: 8 9.464 1.874 0.003 0.772 1.000 0.714 CB 1.496 8 residues pruned to eliminate duplicates Z: 12 6.067 1.674 0.377 0.471 0.818 0.455 N 0.998 12 residues pruned to eliminate duplicates Z: 7 9.283 1.957 0.075 0.753 1.000 0.833 N 1.439 7 residues pruned to eliminate duplicates Z: 7 9.109 1.899 0.103 0.804 1.000 0.833 N 1.362 7 residues pruned to eliminate duplicates 6 1.427 1.805 -0.080 0.205 0.400 0.000 CB 1.364 ? Z: 8 2.469 1.840 0.318 0.074 0.571 0.143 CB 1.172 6 residues pruned to eliminate duplicates Z: 7 10.219 1.841 0.240 0.793 1.000 0.833 N 1.413 Z: 7 10.298 1.777 0.152 0.862 1.000 1.000 O 1.508 7 residues pruned to eliminate duplicates Z: 6 13.377 1.815 0.766 0.820 1.000 0.600 CB 1.415 6 residues pruned to eliminate duplicates Z: 6 12.301 1.842 0.593 0.793 1.000 0.600 N 1.449 6 residues pruned to eliminate duplicates Z: 14 9.299 1.557 0.954 0.439 0.769 0.385 CB 1.174 8 residues pruned to eliminate duplicates Z: 20 10.754 1.878 0.217 0.692 0.842 0.474 CB 1.075 6 residues pruned to eliminate duplicates Z: 11 8.204 1.889 0.234 0.570 0.800 0.600 CB 1.301 11 residues pruned to eliminate duplicates Z: 13 10.426 1.865 0.643 0.606 0.667 0.417 CB 1.332 7 residues pruned to eliminate duplicates Z: 13 11.993 1.824 0.367 0.779 0.750 0.583 N 1.447 27 residues pruned to eliminate duplicates Z: 9 6.412 1.616 0.202 0.732 0.750 0.500 O 1.263 9 residues pruned to eliminate duplicates Z: 19 12.936 1.968 0.507 0.513 0.833 0.278 CB 1.218 28 residues pruned to eliminate duplicates Z: 9 6.824 1.728 0.431 0.886 0.750 0.750 CB 0.939 9 residues pruned to eliminate duplicates Z: 14 10.090 2.066 0.395 0.634 1.000 0.538 CB 0.856 14 residues pruned to eliminate duplicates Z: 8 5.299 1.806 0.457 0.546 0.857 0.429 N 0.849 8 residues pruned to eliminate duplicates Z: 12 10.059 1.852 0.408 0.599 0.909 0.545 N 1.165 12 residues pruned to eliminate duplicates Z: 16 10.404 1.954 0.353 0.684 0.867 0.533 CB 0.991 36 residues pruned to eliminate duplicates Z: 11 12.405 1.972 0.684 0.807 1.000 0.600 CB 0.903 11 residues pruned to eliminate duplicates Z: 16 10.374 1.887 0.664 0.387 0.867 0.533 CB 1.109 16 residues pruned to eliminate duplicates Z: 9 9.721 1.913 0.457 0.521 0.875 0.500 CB 1.380 Z: 6 5.743 2.234 -0.038 0.668 1.000 0.400 CB 1.023 15 residues pruned to eliminate duplicates Z: 10 6.043 2.000 0.479 0.326 0.667 0.111 CB 1.237 10 residues pruned to eliminate duplicates Z: 7 4.252 2.067 0.199 0.285 0.833 0.167 CB 1.070 7 residues pruned to eliminate duplicates Z: 17 8.800 1.900 0.286 0.413 1.000 0.438 CB 0.986 17 residues pruned to eliminate duplicates Z: 20 8.436 1.810 0.540 0.360 0.684 0.474 CB 1.180 20 residues pruned to eliminate duplicates Z: 9 2.752 1.521 0.286 0.438 0.500 0.125 N 1.061 Z: 7 7.950 1.781 0.393 0.695 0.833 0.667 N 1.314 6 residues pruned to eliminate duplicates Z: 7 8.451 1.825 0.134 0.754 1.000 0.667 N 1.330 7 residues pruned to eliminate duplicates Z: 6 6.683 1.536 0.338 0.753 1.000 0.800 O 1.161 6 residues pruned to eliminate duplicates Z: 11 7.394 1.596 0.276 0.584 0.900 0.400 N 1.177 7 residues pruned to eliminate duplicates Z: 8 8.593 1.679 0.536 0.707 1.000 0.571 N 1.044 8 residues pruned to eliminate duplicates Z: 6 2.303 1.341 0.430 0.449 1.000 0.400 CB 0.566 4 residues pruned to eliminate duplicates Z: 6 6.107 1.762 0.369 0.567 0.800 0.400 CB 1.326 6 residues pruned to eliminate duplicates Z: 6 6.058 1.836 0.549 0.528 0.800 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 14 10.884 1.666 0.375 0.700 1.000 0.538 CB 1.099 7 residues pruned to eliminate duplicates Z: 12 12.901 2.004 0.022 0.826 1.000 0.818 CB 1.432 21 residues pruned to eliminate duplicates Z: 13 15.869 1.898 0.515 0.793 0.917 0.917 N 1.344 13 residues pruned to eliminate duplicates Z: 13 18.460 1.970 0.440 0.757 1.000 0.917 N 1.495 14 residues pruned to eliminate duplicates Z: 12 9.238 1.835 0.479 0.689 0.818 0.545 N 1.055 12 residues pruned to eliminate duplicates Z: 11 12.860 2.145 -0.008 0.717 1.000 0.700 CB 1.570 11 residues pruned to eliminate duplicates Z: 18 11.058 1.947 0.197 0.621 0.765 0.471 N 1.343 18 residues pruned to eliminate duplicates Z: 19 10.911 1.891 0.755 0.471 0.722 0.500 N 1.105 19 residues pruned to eliminate duplicates Z: 16 10.393 1.823 0.683 0.479 0.733 0.400 N 1.219 16 residues pruned to eliminate duplicates Z: 11 14.429 2.139 0.452 0.689 0.900 0.600 N 1.373 11 residues pruned to eliminate duplicates Z: 17 14.693 1.989 0.526 0.567 0.875 0.625 N 1.297 17 residues pruned to eliminate duplicates Z: 13 15.740 1.954 0.539 0.695 1.000 0.500 CB 1.264 11 residues pruned to eliminate duplicates Z: 10 8.445 1.966 0.120 0.769 0.889 0.444 CB 1.134 10 residues pruned to eliminate duplicates Z: 11 13.818 1.988 0.505 0.717 1.000 0.400 CB 1.200 11 residues pruned to eliminate duplicates Z: 7 7.494 1.938 0.476 0.731 0.833 0.333 N 1.043 7 residues pruned to eliminate duplicates Z: 11 13.560 2.093 0.333 0.717 0.900 0.900 N 1.402 11 residues pruned to eliminate duplicates Z: 13 8.707 2.001 0.027 0.609 0.833 0.417 CB 1.323 13 residues pruned to eliminate duplicates Z: 8 8.071 2.060 0.314 0.778 0.857 0.714 N 1.029 8 residues pruned to eliminate duplicates Z: 11 13.200 2.105 0.394 0.701 0.800 0.600 N 1.481 11 residues pruned to eliminate duplicates Z: 12 13.288 1.933 0.372 0.645 0.909 0.636 N 1.451 12 residues pruned to eliminate duplicates Z: 12 16.401 2.120 0.437 0.636 0.909 0.545 CB 1.572 12 residues pruned to eliminate duplicates Z: 11 9.769 1.886 0.565 0.411 0.800 0.500 N 1.436 21 residues pruned to eliminate duplicates Z: 11 9.052 1.867 0.506 0.456 0.800 0.400 CB 1.332 11 residues pruned to eliminate duplicates Z: 14 8.080 1.875 0.423 0.539 0.692 0.385 N 1.168 14 residues pruned to eliminate duplicates Z: 12 6.749 1.678 0.282 0.474 1.000 0.273 CB 0.970 Z: 14 14.382 1.928 0.093 0.814 1.000 0.923 CB 1.440 32 residues pruned to eliminate duplicates Z: 7 8.443 1.553 0.935 0.741 0.833 0.500 N 1.109 Z: 9 8.836 1.720 0.659 0.626 0.875 0.625 N 1.111 7 residues pruned to eliminate duplicates Z: 8 8.839 1.751 0.522 0.817 1.000 0.571 CB 0.952 8 residues pruned to eliminate duplicates Z: 8 12.273 1.763 0.856 0.687 1.000 0.429 CB 1.195 9 residues pruned to eliminate duplicates Z: 10 9.455 1.732 0.482 0.735 1.000 0.556 N 0.994 9 residues pruned to eliminate duplicates Z: 10 8.904 1.667 0.606 0.789 0.889 0.778 N 0.967 10 residues pruned to eliminate duplicates Z: 11 7.461 1.603 0.465 0.630 0.900 0.600 CB 0.987 10 residues pruned to eliminate duplicates Z: 6 3.059 1.480 0.705 0.297 0.800 0.200 CB 0.850 321 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 8 E: 6 F: 7 G: 7 H: 7 I: 8 J: 8 K: 6 L: 8 M: 12 N: 9 O: 16 P: 13 Q: 10 R: 8 S: 10 T: 9 U: 6 V: 11 W: 14 X: 9 Y: 8 Z: 31 Z: 13 Z: 19 Z: 17 Z: 10 Z: 8 CC for partial structure against native data = 9.21 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.525, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.625, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6664 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1061 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.898 2.037 0.155 0.304 0.857 0.429 CB 1.609 B: 10 4.678 1.826 0.320 0.295 0.556 0.444 CB 1.466 C: 13 7.524 1.866 0.403 0.248 0.833 0.417 CB 1.331 8 residues pruned to eliminate duplicates D: 8 3.514 1.745 -0.078 0.428 0.857 0.571 CB 1.037 E: 8 8.426 1.872 0.022 0.777 1.000 0.714 CB 1.304 F: 9 5.255 1.907 0.205 0.288 0.750 0.250 N 1.369 9 residues pruned to eliminate duplicates G: 6 7.053 1.929 0.849 0.549 0.800 0.600 CB 1.054 H: 12 14.187 1.909 0.105 0.867 1.000 0.818 N 1.484 I: 6 4.883 2.009 0.296 0.558 0.800 0.400 CB 0.992 J: 7 6.515 1.747 0.684 0.487 0.667 0.667 N 1.374 K: 6 5.117 1.981 0.308 0.437 0.600 0.400 N 1.571 L: 6 6.993 1.898 0.808 0.612 0.600 0.400 N 1.366 M: 10 11.334 2.055 0.403 0.802 1.000 0.889 CB 1.006 N: 8 6.651 1.752 0.577 0.457 0.857 0.286 CB 1.109 8 residues pruned to eliminate duplicates O: 6 4.490 1.942 0.195 0.686 0.800 0.800 CB 0.912 6 0.901 1.376 0.416 0.278 0.800 0.400 CB 0.332 ? P: 7 4.440 1.637 -0.166 0.640 1.000 0.667 CB 1.164 6 residues pruned to eliminate duplicates Q: 6 5.104 1.753 0.406 0.531 1.000 0.400 N 0.898 R: 6 6.169 1.893 0.293 0.473 1.000 0.800 CB 1.158 S: 9 5.387 1.829 0.406 0.424 0.750 0.250 CB 1.069 10 residues pruned to eliminate duplicates T: 6 4.050 1.760 0.544 0.639 0.800 0.600 CB 0.731 U: 8 3.116 1.820 -0.040 0.692 0.857 0.571 CB 0.659 V: 9 8.278 2.093 0.376 0.387 0.750 0.375 CB 1.528 W: 8 3.626 1.717 0.323 0.530 0.714 0.286 CB 0.820 X: 10 4.863 1.639 0.190 0.511 0.889 0.222 CB 0.925 6 residues pruned to eliminate duplicates Y: 6 3.400 1.724 0.388 0.492 1.000 0.800 CB 0.641 6 residues pruned to eliminate duplicates Z: 9 9.472 1.784 0.364 0.757 0.875 0.750 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 3.634 1.797 1.268 0.298 0.400 0.400 N 1.249 Z: 7 6.888 1.744 0.473 0.427 0.833 0.833 O 1.416 Z: 6 4.944 1.590 0.618 0.506 0.800 0.600 O 1.068 6 residues pruned to eliminate duplicates Z: 9 3.317 1.640 0.171 0.232 0.750 0.250 CB 1.113 Z: 9 10.842 1.883 0.117 0.822 1.000 1.000 CB 1.379 Z: 13 5.846 1.790 0.038 0.405 0.833 0.500 CB 1.205 16 residues pruned to eliminate duplicates Z: 9 7.835 1.774 0.158 0.782 0.875 0.500 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 7.645 1.816 1.237 0.502 0.714 0.286 CB 0.994 Z: 9 6.785 1.631 0.302 0.462 0.875 0.500 O 1.341 Z: 6 4.126 1.752 0.256 0.487 0.600 0.400 CB 1.416 Z: 9 8.904 1.697 0.599 0.525 1.000 0.625 CB 1.132 Z: 6 6.047 1.883 0.062 0.654 0.800 0.400 CB 1.464 Z: 6 3.000 1.767 0.195 0.860 1.000 1.000 CB 0.467 Z: 11 7.000 1.944 0.248 0.256 0.900 0.600 CB 1.341 Z: 7 7.414 1.669 0.551 0.804 0.833 0.667 CB 1.076 7 residues pruned to eliminate duplicates Z: 6 3.974 1.721 0.783 0.449 0.600 0.400 N 1.017 Z: 14 3.535 1.487 0.188 0.172 0.769 0.385 CB 1.074 9 residues pruned to eliminate duplicates Z: 6 4.921 1.659 0.348 0.577 0.800 0.600 CA 1.142 Z: 7 5.182 1.544 0.385 0.517 0.833 0.500 N 1.168 Z: 6 3.965 2.050 0.168 0.297 0.600 0.400 CB 1.548 Z: 9 9.971 2.064 0.036 0.703 0.875 0.250 N 1.567 Z: 6 2.572 1.607 0.345 0.299 0.600 0.400 CB 1.111 Z: 9 3.467 1.608 0.363 0.225 0.875 0.250 N 0.881 Z: 7 4.202 1.785 1.062 0.340 0.667 0.333 CB 0.833 Z: 8 4.975 2.107 0.141 0.321 0.714 0.714 CB 1.333 8 residues pruned to eliminate duplicates Z: 6 6.766 1.431 0.738 0.635 1.000 0.400 N 1.071 Z: 9 2.710 1.641 0.170 0.288 0.625 0.250 CB 1.013 Z: 8 9.034 1.857 0.305 0.781 1.000 1.000 CB 1.100 Z: 6 7.942 1.779 0.225 0.845 1.000 1.000 N 1.212 Z: 6 4.996 1.802 0.226 0.335 0.800 0.600 CA 1.514 6 residues pruned to eliminate duplicates Z: 7 3.530 1.845 -0.119 0.816 0.833 0.833 CB 0.809 Z: 9 17.077 2.079 0.375 0.780 1.000 0.750 CB 1.650 Z: 6 2.409 1.431 0.312 0.575 0.800 0.600 CB 0.667 6 0.966 1.415 0.045 0.287 0.400 0.400 CB 0.928 ? Z: 8 4.510 1.415 0.952 0.287 0.714 0.571 CB 1.099 Z: 8 9.829 1.915 0.622 0.790 0.714 0.714 CB 1.298 8 residues pruned to eliminate duplicates Z: 7 4.258 2.003 0.410 0.411 0.667 0.333 CB 1.014 Z: 9 13.074 1.949 0.616 0.788 1.000 0.625 CB 1.140 Z: 8 3.745 1.826 0.334 0.212 0.571 0.429 O 1.428 Z: 7 4.078 1.537 0.169 0.458 1.000 0.333 CB 0.967 Z: 7 5.988 1.635 0.233 0.552 1.000 0.667 CB 1.153 Z: 10 4.789 1.505 0.893 0.657 0.667 0.444 CB 0.726 Z: 6 3.920 1.907 0.104 0.459 0.600 0.600 CA 1.447 Z: 8 4.346 1.892 0.308 0.356 1.000 0.429 CB 0.776 6 residues pruned to eliminate duplicates Z: 9 3.701 1.344 0.408 0.429 0.875 0.750 CB 0.851 9 residues pruned to eliminate duplicates Z: 11 7.787 1.938 0.297 0.407 1.000 0.600 CB 1.080 Z: 8 4.920 1.708 0.551 0.619 1.000 0.571 CB 0.627 8 residues pruned to eliminate duplicates Z: 10 6.365 1.503 0.285 0.707 0.778 0.556 O 1.170 Z: 8 10.013 2.059 0.160 0.863 1.000 0.857 CB 1.162 Z: 6 3.460 1.643 0.266 0.451 1.000 0.600 CB 0.782 Z: 9 8.819 1.889 0.407 0.750 1.000 0.875 CB 0.939 6 residues pruned to eliminate duplicates Z: 7 4.957 1.498 0.724 0.411 0.833 0.500 C 1.032 Z: 7 5.455 1.415 0.479 0.695 1.000 0.333 CB 0.891 Z: 6 3.460 1.781 0.035 0.744 0.800 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 7 5.058 1.668 0.433 0.488 0.667 0.500 CB 1.311 Z: 6 4.627 1.636 0.238 0.572 0.800 0.600 N 1.190 Z: 6 9.558 1.860 0.551 0.760 1.000 0.800 CB 1.176 Z: 12 11.062 1.975 0.086 0.691 0.909 0.727 N 1.437 12 residues pruned to eliminate duplicates Z: 6 6.284 1.890 0.745 0.651 0.600 0.400 N 1.234 Z: 7 8.772 1.881 0.586 0.536 1.000 0.667 CB 1.158 Z: 7 3.224 1.492 0.123 0.516 0.833 0.667 CB 0.928 Z: 9 3.295 1.603 0.132 0.396 0.750 0.375 CB 0.955 9 residues pruned to eliminate duplicates Z: 6 6.956 1.765 0.139 0.675 1.000 1.000 N 1.318 7 residues pruned to eliminate duplicates Z: 6 5.565 1.759 0.251 0.593 0.800 0.800 CB 1.294 12 residues pruned to eliminate duplicates Z: 8 2.787 1.484 0.068 0.337 0.714 0.571 N 1.111 Z: 6 2.808 1.463 0.014 0.544 0.800 0.400 CB 1.013 Z: 6 3.459 1.577 0.593 0.359 0.600 0.600 O 1.195 Z: 10 4.551 1.754 -0.058 0.458 0.778 0.333 O 1.233 Z: 7 3.908 1.530 0.357 0.456 0.833 0.500 N 0.965 Z: 8 6.860 1.778 0.729 0.538 0.857 0.571 CB 0.948 8 residues pruned to eliminate duplicates Z: 8 4.691 1.597 0.324 0.350 1.000 0.286 CB 0.986 Z: 10 5.235 1.873 0.297 0.218 0.667 0.333 CB 1.501 Z: 7 5.727 1.636 0.558 0.521 0.833 0.500 CB 1.078 Z: 8 3.251 1.283 0.639 0.243 0.714 0.286 CA 1.101 Z: 9 8.697 1.574 0.578 0.668 0.875 0.625 CB 1.212 Z: 10 4.382 1.543 0.468 0.344 1.000 0.444 CB 0.765 5 residues pruned to eliminate duplicates Z: 8 7.510 1.817 0.305 0.548 1.000 0.857 CB 1.142 Z: 11 7.886 2.067 0.432 0.406 0.800 0.400 CB 1.163 10 residues pruned to eliminate duplicates Z: 6 2.046 1.435 0.468 0.311 0.600 0.600 CB 0.893 Z: 9 5.529 1.901 0.371 0.528 0.750 0.750 CB 0.973 7 residues pruned to eliminate duplicates Z: 7 2.320 1.805 -0.175 0.698 0.833 0.500 CB 0.637 Z: 8 2.677 1.395 0.717 0.246 0.714 0.286 N 0.793 Z: 6 5.551 1.758 -0.128 0.773 1.000 0.800 CB 1.271 5 residues pruned to eliminate duplicates Z: 9 4.356 1.435 0.798 0.523 0.875 0.375 CB 0.667 Z: 7 3.330 1.282 0.060 0.664 1.000 0.833 CB 0.860 Z: 6 4.427 1.724 0.151 0.675 0.800 0.400 CB 1.062 8 residues pruned to eliminate duplicates Z: 8 7.781 1.836 0.107 0.792 0.857 0.857 CB 1.307 8 residues pruned to eliminate duplicates Z: 10 5.486 2.028 0.555 0.312 0.889 0.444 CB 0.804 Z: 6 4.087 1.480 0.902 0.495 0.800 0.400 CB 0.816 Z: 11 3.219 1.361 0.489 0.333 0.700 0.300 CB 0.862 Z: 6 2.210 1.438 0.381 0.478 0.800 0.800 N 0.637 Z: 7 5.679 1.546 0.933 0.580 0.667 0.500 C 1.078 Z: 6 6.875 1.708 0.813 0.542 0.800 0.400 O 1.191 Z: 10 7.929 1.958 0.026 0.828 1.000 1.000 CB 0.991 12 residues pruned to eliminate duplicates Z: 7 7.402 1.724 0.232 0.810 1.000 0.500 CB 1.086 Z: 6 4.591 1.560 0.930 0.442 0.800 0.600 N 0.905 6 residues pruned to eliminate duplicates Z: 9 6.185 1.794 0.694 0.619 0.625 0.375 N 1.029 Z: 7 7.827 1.635 0.455 0.744 0.833 0.667 O 1.295 6 1.336 1.602 0.530 0.100 0.400 0.200 N 1.016 ? Z: 9 5.056 1.678 0.697 0.210 0.750 0.375 CB 1.179 6 residues pruned to eliminate duplicates Z: 6 3.658 1.400 0.549 0.374 0.800 0.400 CB 1.079 Z: 7 4.238 1.650 0.681 0.106 0.833 0.333 CB 1.234 Z: 6 4.079 1.640 0.716 0.426 0.800 0.600 CB 0.876 Z: 9 3.087 1.890 0.310 0.476 0.500 0.375 CB 0.903 Z: 13 5.513 1.718 0.316 0.376 0.750 0.500 CB 1.072 Z: 6 5.218 2.446 0.306 0.467 0.600 0.200 CB 1.260 Z: 7 4.277 1.322 0.291 0.530 0.833 0.667 N 1.192 7 1.386 1.283 -0.013 0.524 0.833 0.667 CB 0.524 ? Z: 12 6.885 1.650 0.684 0.355 0.727 0.545 CB 1.201 Z: 7 2.336 1.213 0.320 0.212 1.000 0.500 N 0.837 Z: 6 3.444 1.062 0.948 0.817 0.800 0.800 CB 0.706 Z: 7 2.270 1.424 0.064 0.357 0.833 0.667 N 0.856 Z: 6 3.124 1.705 0.074 0.759 0.800 0.600 CB 0.758 Z: 9 2.924 1.783 -0.151 0.514 0.750 0.500 CB 0.898 9 residues pruned to eliminate duplicates Z: 7 2.239 1.740 0.266 0.216 0.667 0.333 CB 0.869 Z: 9 6.705 1.741 -0.258 0.901 1.000 0.875 CB 1.310 9 residues pruned to eliminate duplicates Z: 6 2.730 1.555 0.077 0.347 1.000 0.400 CB 0.860 6 1.703 1.613 0.169 0.493 1.000 0.400 CB 0.407 ? 7 1.883 1.565 0.376 0.153 0.833 0.333 CB 0.657 ? Z: 6 2.061 1.969 0.354 0.100 0.800 0.600 CB 0.720 Z: 7 6.282 1.389 0.528 0.826 0.833 0.500 N 1.094 6 residues pruned to eliminate duplicates Z: 8 2.570 1.518 0.562 0.214 0.571 0.429 N 1.004 Z: 13 3.180 1.226 0.289 0.216 0.833 0.417 CB 0.974 Z: 9 2.520 1.369 0.171 0.279 0.750 0.250 O 0.950 Z: 6 6.718 1.802 0.216 0.837 1.000 0.800 CB 1.026 6 residues pruned to eliminate duplicates Z: 6 2.137 1.404 0.581 0.403 0.600 0.400 CB 0.794 Z: 6 5.683 1.672 0.393 0.862 0.800 0.800 N 1.001 Z: 6 2.272 1.172 0.203 0.389 1.000 0.400 N 0.811 Z: 10 3.372 1.448 0.125 0.276 0.889 0.333 O 1.001 Z: 7 3.493 1.523 0.617 0.371 1.000 0.667 N 0.664 Z: 6 2.065 1.311 0.475 0.291 0.600 0.400 N 1.006 Z: 7 7.373 2.123 -0.222 0.673 1.000 1.000 CB 1.555 Z: 11 3.664 1.552 0.427 0.320 0.600 0.500 N 1.063 6 1.369 1.329 0.405 0.391 0.800 0.600 CB 0.460 ? Z: 6 2.830 1.640 0.179 0.354 0.800 0.600 CB 0.959 7 1.678 1.607 0.000 0.422 0.833 0.833 CB 0.555 ? Z: 9 5.203 1.639 1.015 0.247 0.625 0.250 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 5.901 1.673 0.394 0.478 1.000 0.833 CB 1.057 Z: 6 3.983 1.176 0.804 0.640 1.000 0.600 CB 0.737 Z: 6 3.570 1.586 0.135 0.464 0.800 0.400 CB 1.150 Z: 6 4.121 1.464 0.562 0.486 1.000 0.600 N 0.817 Z: 7 3.101 1.381 0.663 0.328 0.833 0.500 CB 0.799 Z: 8 3.094 1.479 0.360 0.563 0.857 0.571 CB 0.638 Z: 6 6.167 1.890 0.096 0.790 0.800 0.600 N 1.291 6 residues pruned to eliminate duplicates Z: 7 8.103 1.672 0.959 0.408 0.833 0.667 CB 1.335 Z: 10 5.357 1.551 0.373 0.400 0.778 0.333 O 1.198 8 residues pruned to eliminate duplicates Z: 6 2.275 1.090 0.201 0.641 0.800 0.400 N 0.851 Z: 7 4.245 1.327 1.018 0.284 0.833 0.500 N 0.991 Z: 7 2.308 1.340 0.645 0.124 0.667 0.500 N 1.027 Z: 6 2.134 1.343 0.412 0.410 0.600 0.600 N 0.922 Z: 8 2.455 1.327 0.670 0.334 0.571 0.286 N 0.879 Z: 9 9.816 1.819 0.423 0.605 1.000 0.625 CB 1.214 Z: 7 3.731 1.450 0.071 0.540 0.833 0.500 C 1.132 Z: 6 2.437 1.365 0.652 0.544 0.800 0.400 CB 0.579 Z: 9 5.087 1.603 0.366 0.465 0.875 0.375 N 0.973 Z: 6 2.159 1.208 0.186 0.405 0.800 0.600 N 0.931 Z: 7 4.513 1.667 0.380 0.207 0.833 0.500 O 1.360 6 1.278 0.937 0.479 0.737 1.000 1.000 N 0.334 ? Z: 8 3.159 1.554 0.467 0.257 0.571 0.286 CA 1.211 6 1.844 1.239 0.235 0.381 0.800 0.400 N 0.765 ? Z: 6 2.568 1.141 0.554 0.428 0.800 0.600 N 0.873 Z: 10 4.038 1.411 0.434 0.393 0.778 0.444 CB 0.958 Z: 7 2.121 1.160 0.331 0.395 0.667 0.667 C 0.941 7 residues pruned to eliminate duplicates Z: 10 4.173 1.632 0.294 0.394 1.000 0.444 CB 0.736 Z: 9 8.760 1.752 0.200 0.624 1.000 0.750 N 1.311 9 residues pruned to eliminate duplicates Z: 8 2.688 1.525 0.223 0.442 0.714 0.286 N 0.810 7 1.308 1.231 0.378 0.566 1.000 0.333 CB 0.295 ? Z: 10 3.953 1.470 0.191 0.401 1.000 0.556 CB 0.835 Z: 7 2.835 1.485 0.076 0.334 0.833 0.833 N 1.041 Z: 6 2.126 1.475 0.147 0.528 0.600 0.400 CB 0.911 Z: 7 2.527 1.398 0.432 0.330 0.667 0.500 N 0.932 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.714 1.750 0.430 0.367 0.833 0.167 CB 1.064 7 residues pruned to eliminate duplicates Z: 9 7.382 1.787 0.336 0.383 1.000 0.250 CB 1.238 8 residues pruned to eliminate duplicates Z: 7 2.700 1.485 0.573 0.301 0.667 0.167 C 0.884 Z: 6 7.001 1.937 0.677 0.390 0.800 0.600 O 1.354 6 residues pruned to eliminate duplicates Z: 12 7.292 1.780 0.380 0.357 0.818 0.636 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 5.114 1.800 0.175 0.421 1.000 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 10 5.878 1.916 0.189 0.383 0.778 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 6 3.277 2.030 0.284 0.385 0.800 0.200 CB 0.794 5 residues pruned to eliminate duplicates 6 0.905 1.310 -0.039 0.203 0.600 0.400 C 0.762 ? Z: 6 4.045 1.602 0.566 0.133 0.800 0.400 CA 1.423 Z: 8 7.078 1.658 0.646 0.494 0.857 0.571 N 1.150 3 residues pruned to eliminate duplicates Z: 6 2.379 1.682 0.535 0.336 0.800 0.600 CB 0.616 Z: 6 2.641 1.615 0.186 0.428 0.800 0.200 CB 0.830 6 residues pruned to eliminate duplicates Z: 6 2.679 1.302 0.544 0.375 0.800 0.600 C 0.851 6 residues pruned to eliminate duplicates Z: 7 3.625 1.482 1.122 0.249 0.667 0.333 N 0.943 8 residues pruned to eliminate duplicates Z: 6 10.831 1.904 0.554 0.813 1.000 0.200 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 11.622 1.813 0.765 0.726 1.000 0.400 CB 1.325 Z: 7 7.596 1.751 0.633 0.376 0.833 0.500 N 1.486 5 residues pruned to eliminate duplicates Z: 8 2.934 1.541 0.494 0.274 0.714 0.429 O 0.872 8 residues pruned to eliminate duplicates Z: 8 8.834 1.962 0.613 0.352 1.000 0.714 N 1.239 10 residues pruned to eliminate duplicates Z: 7 8.214 1.744 0.506 0.569 1.000 1.000 O 1.195 6 residues pruned to eliminate duplicates Z: 6 9.196 1.769 0.279 0.850 1.000 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 9 2.882 1.666 0.085 0.376 0.625 0.250 CB 1.029 7 residues pruned to eliminate duplicates Z: 8 6.510 1.485 0.586 0.787 1.000 0.571 CB 0.812 8 residues pruned to eliminate duplicates Z: 7 8.593 1.904 0.188 0.875 1.000 0.833 CB 1.128 7 residues pruned to eliminate duplicates Z: 9 9.416 1.815 -0.001 0.806 1.000 0.750 CB 1.405 9 residues pruned to eliminate duplicates Z: 8 6.971 1.855 -0.251 0.707 1.000 1.000 N 1.572 8 residues pruned to eliminate duplicates Z: 11 9.969 1.794 0.241 0.587 0.900 0.600 CB 1.447 11 residues pruned to eliminate duplicates Z: 9 9.358 1.853 -0.052 0.688 1.000 0.625 CB 1.585 9 residues pruned to eliminate duplicates Z: 10 7.572 1.731 0.266 0.600 0.889 0.889 N 1.178 10 residues pruned to eliminate duplicates Z: 8 9.596 1.867 -0.057 0.816 1.000 0.857 CB 1.566 8 residues pruned to eliminate duplicates Z: 9 7.483 1.781 0.149 0.648 0.875 0.750 CB 1.287 9 residues pruned to eliminate duplicates Z: 12 16.926 2.155 0.556 0.453 1.000 0.636 N 1.596 11 residues pruned to eliminate duplicates Z: 12 20.775 2.058 0.835 0.708 1.000 0.636 CB 1.373 12 residues pruned to eliminate duplicates Z: 10 10.812 1.962 0.187 0.705 0.889 0.667 CA 1.445 10 residues pruned to eliminate duplicates Z: 11 13.112 2.025 0.724 0.534 0.800 0.500 N 1.436 11 residues pruned to eliminate duplicates Z: 9 19.026 2.200 0.657 0.616 0.875 0.750 N 1.890 9 residues pruned to eliminate duplicates Z: 8 5.659 2.055 0.092 0.446 0.714 0.571 CB 1.411 8 residues pruned to eliminate duplicates Z: 15 12.643 2.081 0.629 0.520 0.786 0.214 CB 1.244 9 residues pruned to eliminate duplicates Z: 11 18.852 2.032 0.478 0.724 1.000 1.000 N 1.622 11 residues pruned to eliminate duplicates Z: 11 12.015 2.251 0.477 0.489 0.900 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 15 16.732 2.081 0.681 0.647 0.786 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 9 7.110 2.169 0.713 0.261 0.875 0.250 CB 1.016 Z: 14 16.830 1.983 0.444 0.642 0.846 0.538 CB 1.686 23 residues pruned to eliminate duplicates Z: 12 5.113 2.156 0.464 0.245 0.545 0.273 CB 1.202 12 residues pruned to eliminate duplicates Z: 7 9.063 1.993 0.578 0.415 0.833 0.167 CB 1.543 6 residues pruned to eliminate duplicates 6 1.752 1.631 0.094 0.420 0.600 0.200 CB 0.795 ? Z: 6 2.266 1.686 0.456 0.197 0.400 0.200 CA 1.481 6 residues pruned to eliminate duplicates Z: 7 3.650 1.462 0.190 0.539 1.000 0.667 CB 0.824 7 residues pruned to eliminate duplicates Z: 10 7.272 1.732 0.222 0.459 1.000 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 8 3.914 1.612 0.658 0.193 0.714 0.429 CB 1.118 6 residues pruned to eliminate duplicates Z: 8 7.335 1.753 0.252 0.583 1.000 0.429 N 1.166 6 residues pruned to eliminate duplicates Z: 9 8.821 1.624 0.516 0.865 1.000 0.875 CB 0.928 8 residues pruned to eliminate duplicates Z: 7 5.959 1.849 0.459 0.818 0.833 0.833 CB 0.821 7 residues pruned to eliminate duplicates Z: 6 6.275 1.753 0.545 0.623 1.000 0.600 CB 0.923 6 residues pruned to eliminate duplicates Z: 10 5.675 1.602 0.550 0.431 1.000 0.556 CB 0.818 10 residues pruned to eliminate duplicates Z: 8 6.863 1.650 0.528 0.573 0.857 0.714 N 1.118 6 residues pruned to eliminate duplicates Z: 7 6.894 1.457 0.471 0.815 1.000 0.833 CB 0.999 7 residues pruned to eliminate duplicates Z: 6 5.632 1.673 0.062 0.867 1.000 1.000 N 1.037 6 residues pruned to eliminate duplicates Z: 6 5.395 1.551 0.385 0.652 1.000 0.600 N 0.976 6 residues pruned to eliminate duplicates Z: 8 6.525 1.444 0.380 0.754 1.000 0.571 N 0.987 8 residues pruned to eliminate duplicates Z: 9 3.505 1.380 0.264 0.556 0.875 0.500 N 0.769 9 residues pruned to eliminate duplicates Z: 6 6.485 2.059 0.137 0.443 1.000 0.400 CB 1.314 Z: 7 5.427 1.570 0.379 0.647 1.000 0.667 CB 0.892 7 residues pruned to eliminate duplicates Z: 11 5.244 1.709 0.453 0.287 0.800 0.400 N 1.061 6 residues pruned to eliminate duplicates Z: 6 7.766 1.817 0.469 0.793 0.800 0.400 CB 1.258 8 residues pruned to eliminate duplicates Z: 6 6.418 1.887 0.333 0.545 1.000 0.400 CB 1.091 6 residues pruned to eliminate duplicates Z: 12 7.986 1.696 0.654 0.427 0.818 0.273 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 6.980 1.852 0.429 0.623 0.800 0.200 N 1.312 Z: 10 10.263 2.143 0.159 0.528 0.889 0.444 CB 1.507 25 residues pruned to eliminate duplicates Z: 9 9.193 2.341 0.165 0.383 0.875 0.375 CB 1.543 8 residues pruned to eliminate duplicates Z: 11 13.070 2.025 0.512 0.472 0.900 0.600 CB 1.544 11 residues pruned to eliminate duplicates Z: 11 8.650 2.192 0.131 0.356 0.800 0.300 CB 1.610 11 residues pruned to eliminate duplicates Z: 11 11.754 2.074 0.772 0.374 0.900 0.300 CB 1.286 10 residues pruned to eliminate duplicates Z: 9 17.588 2.239 0.489 0.655 0.875 0.375 CB 1.846 10 residues pruned to eliminate duplicates Z: 10 18.764 2.217 0.365 0.645 1.000 0.667 N 1.805 11 residues pruned to eliminate duplicates Z: 11 14.103 1.943 0.742 0.579 0.900 0.400 CB 1.357 11 residues pruned to eliminate duplicates Z: 10 22.353 2.201 0.575 0.675 1.000 0.556 CB 1.829 10 residues pruned to eliminate duplicates Z: 9 11.148 2.060 0.431 0.417 1.000 0.500 N 1.459 Z: 9 12.823 2.077 0.553 0.416 1.000 0.250 N 1.535 9 residues pruned to eliminate duplicates Z: 7 11.982 2.254 0.269 0.455 1.000 0.333 N 1.791 7 residues pruned to eliminate duplicates Z: 10 8.528 1.867 0.631 0.401 0.778 0.556 CB 1.331 7 residues pruned to eliminate duplicates Z: 8 6.569 2.122 0.318 0.291 0.857 0.286 CB 1.310 8 residues pruned to eliminate duplicates Z: 13 12.925 2.169 0.417 0.374 0.750 0.167 CB 1.853 11 residues pruned to eliminate duplicates Z: 10 5.561 2.097 0.009 0.336 0.667 0.222 CB 1.572 10 residues pruned to eliminate duplicates Z: 13 14.153 2.253 0.336 0.434 0.833 0.500 CB 1.743 13 residues pruned to eliminate duplicates Z: 14 13.926 2.203 0.622 0.412 0.692 0.308 CB 1.712 14 residues pruned to eliminate duplicates Z: 13 11.531 2.216 0.299 0.507 0.667 0.333 CB 1.722 13 residues pruned to eliminate duplicates Z: 13 11.538 2.179 0.191 0.477 0.750 0.167 CB 1.751 13 residues pruned to eliminate duplicates Z: 13 7.385 1.642 0.164 0.523 0.917 0.250 CB 1.189 22 residues pruned to eliminate duplicates Z: 9 8.692 1.782 0.264 0.705 1.000 0.875 N 1.133 Z: 9 6.695 1.579 0.278 0.769 0.875 0.500 N 1.057 9 residues pruned to eliminate duplicates Z: 6 10.355 2.177 0.240 0.770 0.800 0.800 CB 1.688 7 residues pruned to eliminate duplicates Z: 7 5.947 2.047 -0.074 0.689 0.833 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 9.873 1.948 0.380 0.664 1.000 0.500 CB 1.289 7 residues pruned to eliminate duplicates Z: 8 2.469 1.717 0.550 0.100 0.429 0.143 N 1.364 8 residues pruned to eliminate duplicates Z: 7 4.564 1.926 0.358 0.199 0.667 0.333 N 1.528 7 residues pruned to eliminate duplicates Z: 6 2.603 1.767 0.032 0.116 0.800 0.400 N 1.295 5 residues pruned to eliminate duplicates Z: 8 2.531 1.119 0.462 0.261 1.000 0.286 CA 0.768 4 residues pruned to eliminate duplicates 7 1.873 1.955 0.153 0.322 0.333 0.333 O 1.239 ? Z: 6 3.639 1.839 0.478 0.416 0.600 0.400 O 1.090 6 residues pruned to eliminate duplicates Z: 8 6.222 1.703 0.232 0.666 0.857 0.429 O 1.122 9 residues pruned to eliminate duplicates Z: 12 10.698 1.745 0.556 0.767 0.727 0.364 N 1.290 11 residues pruned to eliminate duplicates Z: 13 9.690 1.722 0.434 0.766 0.667 0.500 N 1.342 12 residues pruned to eliminate duplicates Z: 11 9.236 1.682 0.247 0.790 0.900 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 6.886 1.562 0.650 0.617 1.000 0.375 CB 0.845 9 residues pruned to eliminate duplicates Z: 19 10.440 1.968 0.265 0.499 0.778 0.556 CB 1.272 14 residues pruned to eliminate duplicates Z: 7 9.866 1.695 1.040 0.625 0.833 0.167 N 1.243 7 residues pruned to eliminate duplicates Z: 13 10.044 1.642 0.299 0.652 1.000 0.583 N 1.180 20 residues pruned to eliminate duplicates Z: 15 11.432 1.861 0.137 0.892 1.000 0.857 CB 1.037 25 residues pruned to eliminate duplicates Z: 19 15.660 1.801 0.409 0.814 0.833 0.556 CB 1.328 18 residues pruned to eliminate duplicates Z: 20 14.647 1.833 0.583 0.810 0.895 0.684 CB 0.988 20 residues pruned to eliminate duplicates Z: 10 5.208 1.701 0.360 0.549 0.778 0.556 CB 0.919 10 residues pruned to eliminate duplicates Z: 10 9.821 2.005 0.579 0.442 0.889 0.333 CB 1.235 7 residues pruned to eliminate duplicates Z: 7 5.771 2.162 0.278 0.584 0.833 0.333 CB 0.944 7 residues pruned to eliminate duplicates Z: 12 6.409 1.969 0.280 0.354 0.818 0.182 CB 1.097 12 residues pruned to eliminate duplicates Z: 10 6.141 1.997 0.256 0.407 0.667 0.333 N 1.350 10 residues pruned to eliminate duplicates Z: 24 8.980 1.812 0.374 0.447 0.783 0.478 CB 1.015 23 residues pruned to eliminate duplicates Z: 6 4.592 1.921 0.045 0.814 1.000 0.600 CB 0.779 9 residues pruned to eliminate duplicates Z: 9 6.550 1.611 0.036 0.731 0.875 0.875 O 1.288 10 residues pruned to eliminate duplicates Z: 9 6.837 1.556 0.107 0.807 0.875 0.875 O 1.227 9 residues pruned to eliminate duplicates Z: 6 2.064 1.651 0.013 0.195 0.800 0.200 N 0.993 5 residues pruned to eliminate duplicates Z: 6 4.034 1.494 0.607 0.601 1.000 0.400 CB 0.683 6 residues pruned to eliminate duplicates Z: 7 9.880 2.118 0.408 0.525 0.833 0.667 CA 1.583 8 residues pruned to eliminate duplicates Z: 7 6.047 1.466 0.690 0.489 0.833 0.333 O 1.209 7 residues pruned to eliminate duplicates Z: 8 6.743 1.897 0.240 0.363 1.000 0.286 N 1.255 8 residues pruned to eliminate duplicates Z: 10 4.684 1.784 0.214 0.522 0.889 0.444 CB 0.794 10 residues pruned to eliminate duplicates Z: 13 6.094 1.782 0.256 0.394 0.917 0.667 CB 0.959 7 residues pruned to eliminate duplicates Z: 11 15.716 1.845 0.523 0.825 1.000 0.800 CB 1.335 16 residues pruned to eliminate duplicates Z: 12 12.946 1.805 0.365 0.768 0.909 0.727 N 1.375 14 residues pruned to eliminate duplicates Z: 15 13.725 1.897 0.201 0.829 1.000 0.714 CB 1.211 15 residues pruned to eliminate duplicates Z: 10 12.222 1.858 0.641 0.773 0.889 0.778 N 1.180 10 residues pruned to eliminate duplicates Z: 12 7.881 1.951 0.658 0.435 0.727 0.545 N 1.081 12 residues pruned to eliminate duplicates Z: 9 9.157 1.996 0.488 0.643 0.875 0.375 N 1.090 9 residues pruned to eliminate duplicates Z: 15 10.312 1.884 0.407 0.417 0.857 0.500 CB 1.322 11 residues pruned to eliminate duplicates Z: 13 16.897 1.990 0.670 0.809 0.917 0.500 CB 1.224 13 residues pruned to eliminate duplicates Z: 20 11.395 1.920 0.457 0.589 0.789 0.368 CB 1.088 20 residues pruned to eliminate duplicates Z: 15 6.360 1.850 0.516 0.286 0.714 0.214 CB 1.079 15 residues pruned to eliminate duplicates Z: 12 12.368 1.969 0.369 0.868 1.000 0.636 CB 1.011 12 residues pruned to eliminate duplicates Z: 10 10.710 1.876 0.425 0.675 1.000 0.556 CB 1.137 10 residues pruned to eliminate duplicates Z: 9 3.737 1.914 0.351 0.278 0.500 0.375 N 1.312 9 residues pruned to eliminate duplicates Z: 10 13.100 1.984 0.367 0.713 1.000 0.556 N 1.327 20 residues pruned to eliminate duplicates Z: 16 12.118 1.854 0.287 0.776 0.867 0.733 CB 1.186 16 residues pruned to eliminate duplicates Z: 13 9.874 1.940 0.332 0.572 0.750 0.500 CB 1.373 13 residues pruned to eliminate duplicates Z: 11 10.350 1.956 0.404 0.691 0.900 0.800 N 1.112 11 residues pruned to eliminate duplicates Z: 9 7.682 1.995 0.643 0.471 0.750 0.375 N 1.138 9 residues pruned to eliminate duplicates Z: 8 8.556 1.903 -0.033 0.713 1.000 1.000 CB 1.448 8 residues pruned to eliminate duplicates Z: 11 9.247 1.915 0.341 0.545 0.900 0.800 CB 1.211 11 residues pruned to eliminate duplicates Z: 12 14.356 2.072 0.137 0.781 1.000 0.818 N 1.434 12 residues pruned to eliminate duplicates Z: 14 12.410 1.998 0.523 0.658 0.692 0.385 N 1.410 14 residues pruned to eliminate duplicates Z: 7 3.798 1.682 0.274 0.663 1.000 0.833 CB 0.622 7 residues pruned to eliminate duplicates Z: 11 7.034 1.886 0.006 0.523 0.900 0.700 N 1.274 11 residues pruned to eliminate duplicates Z: 7 5.195 1.741 0.102 0.768 0.833 0.667 CB 1.046 7 residues pruned to eliminate duplicates Z: 14 8.127 1.857 0.185 0.502 0.923 0.538 N 1.107 11 residues pruned to eliminate duplicates Z: 10 12.404 1.743 0.679 0.711 1.000 0.667 N 1.166 Z: 6 4.646 1.483 0.625 0.768 0.800 0.800 N 0.850 5 residues pruned to eliminate duplicates Z: 11 12.204 1.671 0.627 0.683 1.000 0.800 CB 1.201 11 residues pruned to eliminate duplicates Z: 12 9.365 1.605 0.750 0.628 0.909 0.636 CB 0.981 12 residues pruned to eliminate duplicates Z: 7 7.247 1.734 0.674 0.833 0.667 0.667 N 1.147 7 residues pruned to eliminate duplicates Z: 7 5.706 1.950 0.413 0.436 0.833 0.167 N 1.083 6 residues pruned to eliminate duplicates Z: 9 13.103 1.778 0.671 0.668 1.000 0.625 N 1.335 9 residues pruned to eliminate duplicates Z: 7 3.636 1.700 0.698 0.344 0.667 0.167 N 0.914 7 residues pruned to eliminate duplicates Z: 6 5.123 2.050 -0.050 0.620 0.800 0.000 N 1.313 Z: 7 11.745 1.754 0.615 0.682 1.000 0.333 N 1.432 12 residues pruned to eliminate duplicates Z: 7 8.189 1.829 0.381 0.757 0.833 0.333 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 12.302 1.966 0.351 0.782 1.000 0.167 CB 1.475 7 residues pruned to eliminate duplicates Z: 8 9.041 1.867 0.134 0.707 1.000 0.143 N 1.338 7 residues pruned to eliminate duplicates 326 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 7 E: 7 F: 9 G: 6 H: 6 I: 7 J: 12 K: 7 L: 9 M: 6 N: 11 O: 11 P: 12 Q: 6 R: 9 S: 8 T: 6 U: 10 V: 14 W: 8 X: 12 Y: 34 Z: 15 Z: 19 Z: 17 Z: 12 Z: 25 CC for partial structure against native data = 9.83 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.528, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.617, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6578 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1064 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 9.569 2.009 0.278 0.350 0.846 0.231 CB 1.438 B: 14 9.054 2.102 0.434 0.301 0.692 0.231 CB 1.501 14 residues pruned to eliminate duplicates C: 12 14.952 2.218 0.601 0.384 0.818 0.455 N 1.755 14 residues pruned to eliminate duplicates D: 7 6.559 1.920 0.535 0.439 0.833 0.333 CB 1.161 E: 13 13.711 2.203 0.106 0.524 1.000 0.250 CB 1.586 12 residues pruned to eliminate duplicates F: 12 4.186 1.559 0.575 0.308 0.818 0.545 CB 0.777 G: 11 7.501 1.731 0.508 0.854 0.900 0.600 CB 0.745 H: 7 6.794 1.891 0.712 0.245 0.667 0.500 O 1.726 I: 10 3.911 1.621 0.215 0.309 0.778 0.444 CB 1.051 J: 7 7.863 1.872 0.749 0.429 0.667 0.500 O 1.583 K: 7 8.981 1.906 0.571 0.627 0.833 0.667 N 1.304 L: 8 9.646 1.739 0.520 0.514 1.000 0.286 C 1.360 10 residues pruned to eliminate duplicates M: 9 3.980 1.853 -0.076 0.514 0.750 0.625 CB 1.080 N: 6 5.072 2.221 -0.103 0.520 0.800 0.400 CB 1.396 O: 8 11.779 1.784 0.386 0.824 1.000 0.571 CB 1.360 P: 9 6.215 1.766 0.063 0.500 0.875 0.625 CA 1.337 Q: 7 2.370 1.942 0.132 0.253 0.667 0.333 CB 0.877 R: 6 3.865 1.609 0.778 0.489 0.800 0.400 CB 0.764 S: 6 5.019 1.713 0.456 0.543 0.800 0.800 N 1.079 T: 7 8.299 1.712 0.829 0.639 0.833 0.333 N 1.139 U: 6 8.553 1.860 0.204 0.852 1.000 1.000 CB 1.263 V: 6 5.992 2.024 0.510 0.426 0.800 0.400 CB 1.184 W: 8 4.338 1.608 0.376 0.482 0.857 0.571 N 0.880 7 residues pruned to eliminate duplicates X: 7 7.079 1.893 0.832 0.375 1.000 0.833 N 0.952 Y: 7 4.429 1.987 -0.213 0.483 0.833 0.667 CB 1.412 8 residues pruned to eliminate duplicates Z: 12 6.068 1.814 0.530 0.152 0.818 0.091 CB 1.237 Z: 6 7.460 2.162 0.498 0.464 0.800 0.600 CB 1.336 Z: 9 9.761 1.731 0.473 0.786 0.875 0.625 CB 1.203 10 residues pruned to eliminate duplicates Z: 12 7.711 1.829 -0.020 0.724 0.909 0.636 CB 1.166 Z: 7 7.743 1.946 0.896 0.730 0.667 0.500 CB 1.045 Z: 6 5.540 1.481 0.509 0.848 0.800 0.600 N 1.028 Z: 7 3.552 1.976 0.502 0.218 0.667 0.333 CB 1.021 Z: 6 4.715 1.726 0.335 0.237 1.000 0.400 CB 1.241 Z: 9 5.294 1.715 -0.064 0.853 0.875 0.750 CB 0.985 Z: 10 5.152 1.695 0.390 0.250 0.778 0.333 N 1.250 Z: 8 7.311 1.772 0.423 0.659 0.714 0.571 CB 1.324 Z: 14 7.103 1.422 0.363 0.458 1.000 0.769 N 1.060 Z: 6 4.292 1.738 0.460 0.488 0.800 0.800 CB 0.957 Z: 6 8.015 1.798 0.360 0.869 1.000 1.000 N 1.071 Z: 8 9.022 1.823 0.268 0.804 1.000 0.714 CB 1.131 Z: 10 3.086 1.543 0.454 0.279 0.556 0.333 CB 1.058 Z: 8 3.512 1.374 0.522 0.463 0.714 0.571 N 0.923 Z: 7 4.864 1.787 0.018 0.577 0.833 0.667 CB 1.216 Z: 6 2.853 1.393 0.665 0.321 0.800 0.600 CB 0.838 Z: 9 6.608 1.671 0.207 0.850 1.000 0.500 CB 0.858 9 residues pruned to eliminate duplicates Z: 7 3.113 1.798 0.293 0.333 0.833 0.500 CB 0.787 3 residues pruned to eliminate duplicates Z: 7 5.040 1.579 0.361 0.573 1.000 0.833 CB 0.892 6 residues pruned to eliminate duplicates Z: 10 2.893 1.675 0.602 0.567 0.667 0.444 CB 0.505 Z: 6 9.817 1.888 0.277 0.787 1.000 1.000 CB 1.415 6 1.890 1.328 0.585 0.464 0.800 0.400 CB 0.521 ? Z: 9 8.313 1.876 0.505 0.828 1.000 1.000 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 2.270 1.801 -0.027 0.265 1.000 0.600 CB 0.757 Z: 7 5.041 1.849 0.959 0.310 0.667 0.333 CB 1.052 Z: 9 3.798 1.603 0.501 0.255 0.625 0.375 N 1.182 Z: 6 3.011 1.591 0.274 0.445 0.800 0.400 CB 0.878 Z: 12 3.908 1.706 0.227 0.382 0.727 0.364 CB 0.877 12 residues pruned to eliminate duplicates Z: 8 8.549 1.861 0.474 0.602 0.714 0.571 N 1.496 8 residues pruned to eliminate duplicates Z: 8 2.758 1.644 0.073 0.287 0.857 0.714 CB 0.876 Z: 8 2.872 1.619 0.226 0.352 0.714 0.429 CB 0.898 Z: 7 6.155 1.634 0.157 0.772 1.000 1.000 CB 1.045 Z: 6 3.349 1.626 -0.186 0.378 1.000 0.400 CA 1.289 Z: 6 3.644 1.713 0.337 0.300 0.800 0.800 CB 1.112 Z: 7 5.305 1.742 0.446 0.303 0.833 0.333 N 1.284 Z: 8 9.990 1.703 0.212 0.843 1.000 0.714 CB 1.362 7 residues pruned to eliminate duplicates Z: 8 12.804 2.250 0.185 0.740 0.857 0.714 CB 1.707 7 1.676 1.334 0.369 0.181 0.667 0.500 CB 0.826 ? Z: 7 2.620 1.497 0.666 0.421 0.500 0.500 N 0.931 Z: 7 4.072 1.727 0.434 0.318 0.667 0.667 N 1.231 Z: 9 7.558 1.518 0.056 0.855 1.000 0.875 CB 1.230 9 residues pruned to eliminate duplicates Z: 6 6.073 1.492 1.113 0.495 0.800 0.400 CB 1.082 Z: 7 4.062 1.664 0.468 0.360 0.667 0.333 N 1.185 Z: 16 7.235 1.816 0.256 0.379 0.867 0.533 CB 1.075 8 1.701 1.374 0.237 0.287 0.714 0.429 CB 0.673 ? Z: 9 4.423 1.576 0.261 0.380 0.875 0.500 N 1.022 Z: 6 3.852 1.723 0.176 0.620 1.000 0.400 N 0.759 Z: 7 5.708 1.592 0.252 0.817 1.000 1.000 N 0.888 Z: 6 2.997 2.023 0.226 0.279 0.600 0.600 CB 1.156 Z: 6 5.356 1.856 0.358 0.454 1.000 0.400 CB 0.996 6 residues pruned to eliminate duplicates Z: 11 6.177 1.785 0.383 0.834 0.900 0.800 CB 0.659 18 residues pruned to eliminate duplicates Z: 9 7.981 1.709 0.137 0.846 1.000 0.875 CB 1.079 8 residues pruned to eliminate duplicates Z: 10 3.702 1.465 0.280 0.401 0.778 0.556 N 0.938 7 1.949 1.448 0.016 0.195 0.667 0.167 CB 1.167 ? Z: 9 7.095 1.926 0.715 0.637 0.750 0.375 CB 0.890 8 residues pruned to eliminate duplicates Z: 17 8.510 1.548 0.432 0.415 0.812 0.500 CB 1.291 Z: 8 4.574 1.539 0.636 0.340 0.857 0.286 CB 0.953 6 1.618 1.181 0.940 0.332 0.600 0.400 N 0.632 ? Z: 7 3.126 1.608 0.289 0.249 0.667 0.667 CB 1.233 Z: 7 4.928 1.803 0.162 0.635 0.833 0.500 CB 1.015 5 residues pruned to eliminate duplicates Z: 6 2.268 1.565 0.713 0.168 0.800 0.200 CB 0.708 Z: 6 3.433 1.712 0.281 0.294 0.800 0.600 CB 1.102 6 1.509 1.166 0.237 0.467 0.600 0.400 CB 0.807 ? Z: 12 8.389 1.728 0.539 0.584 0.818 0.545 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 4.215 1.648 0.157 0.428 0.889 0.444 CB 0.893 Z: 8 5.409 1.714 0.572 0.432 0.714 0.286 CB 1.139 7 residues pruned to eliminate duplicates Z: 9 6.199 1.779 0.740 0.301 0.750 0.250 N 1.178 Z: 6 5.007 1.783 1.068 0.288 0.600 0.400 CB 1.284 Z: 6 5.736 2.187 -0.155 0.699 1.000 0.800 CB 1.158 11 residues pruned to eliminate duplicates Z: 8 8.828 2.307 0.320 0.475 0.857 0.571 CB 1.311 Z: 19 5.491 1.808 0.238 0.341 0.722 0.167 CB 0.952 16 residues pruned to eliminate duplicates Z: 10 5.752 1.763 0.272 0.592 0.556 0.333 N 1.410 10 residues pruned to eliminate duplicates Z: 10 5.619 1.380 0.483 0.581 0.778 0.333 CB 1.089 Z: 7 4.242 1.463 0.890 0.340 0.667 0.500 CB 1.118 Z: 7 3.682 1.255 0.299 0.651 1.000 0.500 N 0.801 Z: 7 4.687 1.536 0.312 0.402 0.833 0.667 O 1.263 Z: 6 2.750 1.326 0.888 0.349 0.600 0.400 C 0.965 Z: 8 2.580 1.569 0.274 0.432 0.714 0.571 N 0.733 10 1.784 1.576 0.134 0.283 0.667 0.222 CB 0.637 ? 7 1.322 1.356 0.484 0.296 0.500 0.333 CB 0.674 ? Z: 9 8.094 1.694 0.522 0.603 0.875 0.625 N 1.151 Z: 8 5.739 1.502 0.389 0.737 0.857 0.571 N 0.980 Z: 7 3.866 1.469 0.995 0.599 0.833 0.667 CB 0.588 Z: 6 4.178 1.711 0.161 0.540 1.000 0.600 CB 0.905 Z: 6 3.749 1.688 -0.319 0.861 1.000 1.000 CB 1.071 Z: 6 2.002 1.696 -0.170 0.384 0.800 0.400 CB 0.899 Z: 7 4.019 1.783 0.474 0.372 0.667 0.667 CB 1.074 Z: 7 5.111 1.767 0.434 0.347 0.833 0.667 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 7.377 1.800 1.045 0.509 0.857 0.571 CB 0.876 6 1.586 1.239 0.195 0.591 0.800 0.600 CB 0.549 ? Z: 9 10.084 2.333 0.464 0.401 0.750 0.625 CB 1.544 Z: 9 12.444 1.825 0.949 0.442 0.875 0.500 CB 1.500 10 residues pruned to eliminate duplicates Z: 7 4.435 1.417 0.406 0.397 0.833 0.667 CB 1.217 Z: 6 3.312 1.523 0.180 0.320 0.800 0.400 CB 1.257 Z: 6 4.656 1.775 0.163 0.552 0.800 0.600 CA 1.199 6 residues pruned to eliminate duplicates Z: 7 4.628 1.634 0.566 0.514 0.833 0.500 CB 0.874 6 residues pruned to eliminate duplicates Z: 7 3.039 1.440 0.260 0.146 0.833 0.333 CA 1.270 Z: 6 2.864 1.460 0.288 0.298 0.800 0.400 CB 1.068 Z: 8 3.769 1.475 0.523 0.402 0.714 0.286 CB 0.985 Z: 8 2.897 1.539 0.649 0.375 0.714 0.429 CB 0.691 8 residues pruned to eliminate duplicates Z: 6 6.343 1.690 0.260 0.466 1.000 0.400 O 1.380 6 1.523 1.491 0.366 0.100 0.600 0.400 CB 0.929 ? Z: 13 7.561 1.726 0.554 0.391 0.917 0.417 CB 0.997 12 residues pruned to eliminate duplicates Z: 6 2.838 1.062 1.033 0.688 0.800 0.800 N 0.619 6 0.868 1.035 -0.083 0.281 0.800 0.400 O 0.655 ? Z: 7 2.920 1.469 0.250 0.387 0.667 0.333 N 1.098 Z: 7 3.098 1.418 0.233 0.372 0.833 0.500 O 0.995 Z: 6 2.761 1.877 -0.214 0.570 0.800 0.600 O 0.978 Z: 8 3.078 1.410 0.731 0.349 0.714 0.429 CB 0.786 Z: 9 3.086 1.508 0.236 0.384 0.750 0.500 CB 0.883 Z: 8 2.447 1.367 0.231 0.295 0.714 0.286 CB 0.967 Z: 10 4.066 1.533 0.455 0.370 0.667 0.444 CB 1.047 Z: 6 2.621 1.302 0.710 0.302 0.800 0.600 CB 0.821 6 1.646 1.433 0.533 0.468 0.600 0.600 CB 0.577 ? Z: 9 2.769 1.665 0.192 0.277 0.625 0.375 CB 1.016 Z: 6 3.422 1.431 0.131 0.586 0.800 0.800 CA 1.088 Z: 7 4.870 1.552 0.352 0.577 1.000 0.500 CB 0.880 Z: 6 6.224 1.776 0.378 0.528 0.800 0.600 CB 1.384 4 residues pruned to eliminate duplicates Z: 6 10.252 1.806 1.015 0.689 0.800 0.600 O 1.325 Z: 9 3.997 1.808 0.502 0.135 0.625 0.125 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 4.430 1.751 0.431 0.554 1.000 0.600 CB 0.750 Z: 7 2.217 1.667 0.078 0.376 0.667 0.333 CB 0.863 Z: 6 4.025 1.584 0.382 0.428 0.800 0.600 CB 1.108 Z: 10 4.937 1.704 0.565 0.314 0.889 0.444 CB 0.853 5 residues pruned to eliminate duplicates Z: 6 2.167 1.416 0.236 0.397 0.600 0.400 N 1.028 6 1.837 1.239 0.575 0.293 0.600 0.600 C 0.885 ? Z: 8 2.267 1.298 0.166 0.340 0.857 0.286 CB 0.786 Z: 6 2.030 1.482 0.334 0.297 0.600 0.400 N 0.960 Z: 9 4.529 1.591 0.784 0.486 0.750 0.750 CB 0.763 9 residues pruned to eliminate duplicates 7 1.738 1.614 0.295 0.249 0.500 0.333 O 0.906 ? Z: 6 3.106 1.027 0.847 0.682 1.000 0.600 N 0.620 Z: 7 2.722 1.693 0.401 0.244 0.833 0.667 CB 0.756 6 residues pruned to eliminate duplicates 6 1.802 1.482 0.381 0.464 0.600 0.400 CB 0.681 ? Z: 6 2.452 1.224 0.272 0.386 0.800 0.400 CA 0.994 Z: 7 7.949 1.722 0.629 0.768 1.000 0.500 CB 0.912 2 residues pruned to eliminate duplicates Z: 6 2.069 1.556 0.370 0.414 0.600 0.400 CB 0.792 8 1.104 1.174 0.420 0.173 0.857 0.429 CB 0.434 ? Z: 6 4.186 1.652 -0.022 0.855 1.000 0.800 CB 0.855 6 residues pruned to eliminate duplicates Z: 8 7.212 1.747 0.371 0.682 0.857 0.571 CB 1.123 Z: 9 6.769 1.964 0.344 0.491 0.875 0.625 CB 1.046 9 residues pruned to eliminate duplicates Z: 9 2.402 1.301 0.169 0.319 0.750 0.250 N 0.910 Z: 14 4.819 1.725 0.295 0.219 0.692 0.462 N 1.201 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.437 1.662 0.450 0.118 0.600 0.200 CB 1.219 Z: 6 6.245 1.428 0.839 0.397 1.000 0.200 N 1.185 Z: 8 6.729 1.674 0.542 0.403 0.857 0.571 CB 1.274 Z: 6 4.160 1.721 0.131 0.481 1.000 0.600 CB 0.975 Z: 6 7.299 1.650 0.480 0.685 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 8 7.028 1.798 -0.143 0.855 1.000 0.857 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 5.861 1.770 0.147 0.744 1.000 0.571 CB 0.877 8 residues pruned to eliminate duplicates Z: 9 13.634 1.820 0.573 0.681 1.000 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 9.976 1.866 0.008 0.848 1.000 0.750 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 6.740 1.711 0.054 0.719 1.000 0.857 CB 1.159 8 residues pruned to eliminate duplicates Z: 9 9.604 1.749 0.575 0.700 0.875 0.500 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 3.251 1.294 0.135 0.346 1.000 0.667 CB 1.068 Z: 7 4.988 1.699 0.180 0.759 0.833 0.667 CB 0.968 Z: 6 5.639 1.720 0.263 0.721 0.800 0.400 CB 1.189 6 residues pruned to eliminate duplicates Z: 14 4.120 1.735 0.415 0.210 0.538 0.308 N 1.217 9 residues pruned to eliminate duplicates Z: 8 6.024 1.583 0.279 0.667 0.857 0.429 CB 1.125 7 residues pruned to eliminate duplicates Z: 7 5.162 1.701 0.284 0.705 1.000 0.667 CB 0.801 7 residues pruned to eliminate duplicates Z: 6 7.492 2.221 0.305 0.349 1.000 0.600 CB 1.361 6 residues pruned to eliminate duplicates Z: 7 10.859 1.987 0.707 0.626 0.833 0.500 CB 1.392 7 residues pruned to eliminate duplicates Z: 6 9.435 2.084 0.260 0.666 1.000 0.600 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 7.769 1.963 0.158 0.561 1.000 0.600 CB 1.440 6 residues pruned to eliminate duplicates Z: 8 8.525 1.841 0.567 0.471 0.857 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 9 8.043 1.830 0.526 0.476 0.875 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 6.607 1.924 0.556 0.398 0.833 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 10 7.438 1.709 0.478 0.398 0.889 0.333 CB 1.231 10 residues pruned to eliminate duplicates Z: 11 6.098 1.730 0.335 0.377 0.700 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 9 7.283 1.847 0.346 0.526 0.875 0.625 N 1.154 Z: 6 8.828 2.349 0.749 0.383 0.800 0.400 CB 1.361 Z: 6 3.490 1.536 0.425 0.799 1.000 1.000 N 0.549 Z: 6 5.841 1.650 0.675 0.522 1.000 0.200 N 0.924 6 residues pruned to eliminate duplicates Z: 7 3.786 1.790 -0.134 0.430 0.833 0.667 CB 1.287 4 residues pruned to eliminate duplicates Z: 9 5.719 1.715 0.121 0.534 1.000 0.625 CB 1.017 14 residues pruned to eliminate duplicates Z: 7 7.031 1.816 0.186 0.567 1.000 0.833 CB 1.250 7 residues pruned to eliminate duplicates Z: 9 7.933 1.976 0.304 0.511 0.750 0.625 N 1.436 9 residues pruned to eliminate duplicates Z: 9 12.346 1.733 0.985 0.762 1.000 0.750 CB 1.005 Z: 7 12.077 1.674 0.975 0.753 1.000 0.667 O 1.191 14 residues pruned to eliminate duplicates Z: 8 10.586 1.846 0.089 0.884 1.000 0.857 CB 1.439 8 residues pruned to eliminate duplicates Z: 7 7.747 1.690 0.567 0.356 1.000 0.333 CB 1.394 6 residues pruned to eliminate duplicates Z: 6 5.710 1.688 0.799 0.178 1.000 0.200 CB 1.240 6 residues pruned to eliminate duplicates Z: 7 5.643 1.572 0.798 0.383 0.833 0.333 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 8.000 1.825 0.363 0.795 1.000 0.500 N 1.014 7 residues pruned to eliminate duplicates Z: 12 4.720 1.613 0.435 0.556 0.727 0.273 N 0.801 10 residues pruned to eliminate duplicates Z: 8 11.098 1.910 0.418 0.855 1.000 0.857 CB 1.143 10 residues pruned to eliminate duplicates Z: 8 11.635 1.884 0.433 0.861 1.000 0.714 CB 1.197 8 residues pruned to eliminate duplicates Z: 7 9.693 1.972 0.595 0.802 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 11 5.395 1.736 0.293 0.538 0.700 0.600 CB 1.046 11 residues pruned to eliminate duplicates Z: 9 8.497 1.769 0.157 0.790 1.000 1.000 CB 1.138 9 residues pruned to eliminate duplicates Z: 8 6.592 1.496 0.440 0.562 1.000 0.571 CB 1.090 Z: 6 5.563 1.613 0.099 0.809 0.800 0.600 N 1.340 6 residues pruned to eliminate duplicates Z: 7 5.618 1.567 0.448 0.643 1.000 0.333 N 0.884 7 residues pruned to eliminate duplicates Z: 7 4.949 1.825 -0.017 0.596 0.833 0.333 CB 1.233 Z: 8 6.589 1.612 0.389 0.675 0.857 0.571 CB 1.104 7 residues pruned to eliminate duplicates Z: 6 6.221 1.533 0.521 0.591 1.000 0.400 CA 1.094 Z: 8 14.808 2.461 0.163 0.635 1.000 0.857 CB 1.724 13 residues pruned to eliminate duplicates Z: 12 18.137 2.111 0.385 0.706 1.000 0.636 CB 1.551 10 residues pruned to eliminate duplicates Z: 10 15.612 2.277 0.303 0.662 1.000 0.556 CB 1.510 11 residues pruned to eliminate duplicates Z: 9 12.902 2.318 0.438 0.610 0.750 0.375 CB 1.645 9 residues pruned to eliminate duplicates Z: 10 20.391 2.350 0.670 0.576 0.889 0.667 CB 1.812 12 residues pruned to eliminate duplicates Z: 12 13.882 2.081 0.365 0.613 0.909 0.818 CB 1.456 12 residues pruned to eliminate duplicates Z: 11 18.695 2.261 0.758 0.542 0.900 0.500 CB 1.586 11 residues pruned to eliminate duplicates Z: 12 17.682 2.153 0.658 0.591 0.909 0.364 CB 1.506 10 residues pruned to eliminate duplicates Z: 9 9.011 1.991 0.288 0.401 1.000 0.375 N 1.379 9 residues pruned to eliminate duplicates Z: 8 10.034 2.088 0.408 0.454 1.000 0.286 CB 1.352 9 residues pruned to eliminate duplicates Z: 8 7.608 1.856 0.449 0.420 0.857 0.286 N 1.355 8 residues pruned to eliminate duplicates Z: 12 11.901 1.952 0.432 0.472 0.909 0.273 CB 1.453 12 residues pruned to eliminate duplicates Z: 11 10.515 2.367 0.696 0.302 0.600 0.200 CB 1.722 11 residues pruned to eliminate duplicates Z: 14 13.324 2.211 0.295 0.451 0.846 0.385 CB 1.603 14 residues pruned to eliminate duplicates Z: 15 13.695 2.172 0.525 0.347 0.857 0.357 CB 1.522 15 residues pruned to eliminate duplicates Z: 12 15.063 2.356 0.423 0.407 0.909 0.273 CB 1.643 12 residues pruned to eliminate duplicates Z: 14 13.388 2.242 0.430 0.384 0.769 0.538 CB 1.703 14 residues pruned to eliminate duplicates Z: 8 10.625 2.289 0.488 0.418 0.714 0.429 CB 1.797 7 residues pruned to eliminate duplicates Z: 7 7.125 1.759 0.031 0.779 1.000 0.667 N 1.254 Z: 7 7.375 1.664 0.325 0.706 0.833 0.333 O 1.359 7 residues pruned to eliminate duplicates Z: 8 6.470 1.524 0.090 0.612 1.000 0.286 CA 1.325 6 residues pruned to eliminate duplicates Z: 6 3.873 1.671 0.058 0.685 0.800 0.600 N 1.034 6 residues pruned to eliminate duplicates Z: 9 4.799 1.733 0.044 0.595 0.750 0.375 N 1.142 15 residues pruned to eliminate duplicates Z: 8 3.273 2.018 0.185 0.119 0.714 0.429 CB 1.170 6 residues pruned to eliminate duplicates Z: 6 4.968 1.920 0.498 0.154 0.800 0.200 CA 1.475 6 residues pruned to eliminate duplicates Z: 6 5.599 1.961 0.181 0.176 1.000 0.200 CA 1.600 7 residues pruned to eliminate duplicates Z: 12 7.801 1.810 0.294 0.705 0.727 0.636 N 1.146 32 residues pruned to eliminate duplicates Z: 11 12.972 1.817 0.567 0.767 0.900 0.500 N 1.263 14 residues pruned to eliminate duplicates Z: 12 10.983 1.706 0.335 0.791 0.818 0.636 CB 1.377 12 residues pruned to eliminate duplicates Z: 10 3.933 1.649 0.473 0.386 0.667 0.556 N 0.913 10 residues pruned to eliminate duplicates Z: 15 8.622 1.916 0.494 0.539 0.643 0.214 N 1.206 15 residues pruned to eliminate duplicates Z: 6 5.121 1.737 0.189 0.711 0.800 0.400 N 1.144 6 residues pruned to eliminate duplicates Z: 14 5.819 1.886 0.255 0.401 0.692 0.385 N 1.093 14 residues pruned to eliminate duplicates Z: 17 6.820 2.042 0.435 0.325 0.500 0.250 CB 1.411 16 residues pruned to eliminate duplicates 6 1.854 1.557 0.148 0.787 0.600 0.200 N 0.601 ? Z: 10 8.140 1.663 0.420 0.862 0.667 0.444 CB 1.266 10 residues pruned to eliminate duplicates Z: 27 9.756 1.838 0.192 0.522 0.923 0.462 CB 0.926 27 residues pruned to eliminate duplicates Z: 13 11.287 1.730 0.569 0.812 1.000 0.500 CB 0.916 13 residues pruned to eliminate duplicates Z: 12 7.996 1.690 0.540 0.513 0.727 0.273 N 1.258 12 residues pruned to eliminate duplicates Z: 7 6.042 2.040 0.430 0.431 0.667 0.333 CB 1.362 7 residues pruned to eliminate duplicates Z: 11 6.124 2.000 -0.162 0.517 0.900 0.300 CB 1.263 11 residues pruned to eliminate duplicates Z: 14 7.203 1.820 0.216 0.442 0.846 0.231 N 1.133 14 residues pruned to eliminate duplicates Z: 9 4.546 1.875 0.318 0.394 0.750 0.500 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 2.589 1.735 0.086 0.253 0.714 0.286 CB 0.966 8 residues pruned to eliminate duplicates Z: 13 5.944 1.832 0.160 0.475 0.750 0.500 CB 1.105 20 residues pruned to eliminate duplicates Z: 6 4.424 1.684 0.512 0.308 0.800 0.200 CA 1.202 6 residues pruned to eliminate duplicates Z: 9 7.688 1.987 0.082 0.530 0.875 0.625 CB 1.403 9 residues pruned to eliminate duplicates Z: 8 7.583 2.077 -0.008 0.491 0.857 0.571 N 1.638 8 residues pruned to eliminate duplicates Z: 11 2.963 1.402 0.347 0.184 0.800 0.400 CB 0.907 5 residues pruned to eliminate duplicates Z: 7 7.628 1.792 0.721 0.670 0.667 0.500 CB 1.295 12 residues pruned to eliminate duplicates Z: 7 5.517 1.553 0.200 0.679 1.000 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 8 5.774 1.733 0.397 0.570 0.714 0.143 CB 1.180 5 residues pruned to eliminate duplicates Z: 7 7.204 1.674 0.262 0.816 1.000 0.833 CB 1.058 8 residues pruned to eliminate duplicates Z: 10 10.756 1.524 0.514 0.793 1.000 0.667 N 1.202 10 residues pruned to eliminate duplicates Z: 6 4.083 1.429 0.664 0.846 1.000 0.600 CB 0.571 6 residues pruned to eliminate duplicates Z: 8 11.254 1.690 0.556 0.890 1.000 0.714 N 1.164 8 residues pruned to eliminate duplicates Z: 8 4.301 1.743 0.305 0.493 0.571 0.286 N 1.260 8 residues pruned to eliminate duplicates Z: 6 4.073 1.966 0.345 0.381 0.600 0.400 CB 1.304 6 residues pruned to eliminate duplicates Z: 14 7.766 1.879 0.258 0.541 0.769 0.462 CB 1.137 14 residues pruned to eliminate duplicates Z: 12 6.569 1.938 0.328 0.472 0.818 0.545 CB 0.968 13 residues pruned to eliminate duplicates Z: 10 14.738 1.818 0.375 0.841 1.000 0.889 CA 1.465 10 residues pruned to eliminate duplicates Z: 13 11.832 1.741 0.267 0.802 1.000 0.583 N 1.190 13 residues pruned to eliminate duplicates Z: 13 7.683 1.696 0.365 0.467 0.917 0.333 N 1.081 13 residues pruned to eliminate duplicates Z: 7 6.390 1.800 1.025 0.285 0.667 0.500 CB 1.368 Z: 7 7.971 2.205 0.019 0.705 0.833 0.833 CA 1.442 14 residues pruned to eliminate duplicates Z: 8 7.069 2.174 0.053 0.515 0.714 0.714 CB 1.610 8 residues pruned to eliminate duplicates Z: 12 9.428 1.939 0.304 0.537 0.909 0.545 CB 1.193 13 residues pruned to eliminate duplicates Z: 8 7.508 2.214 -0.227 0.670 1.000 0.571 CB 1.418 8 residues pruned to eliminate duplicates Z: 12 14.408 1.944 0.644 0.710 0.909 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 18.736 2.145 0.571 0.774 1.000 0.583 CB 1.260 11 residues pruned to eliminate duplicates Z: 9 7.376 2.028 0.572 0.713 0.750 0.625 CB 0.899 9 residues pruned to eliminate duplicates Z: 11 13.394 2.177 0.553 0.534 0.900 0.400 CB 1.347 11 residues pruned to eliminate duplicates Z: 11 8.990 1.924 0.691 0.689 0.900 0.700 CB 0.817 11 residues pruned to eliminate duplicates Z: 11 7.325 1.738 0.208 0.818 0.900 0.500 CB 0.930 11 residues pruned to eliminate duplicates Z: 14 17.013 1.828 0.364 0.762 1.000 0.846 CA 1.500 10 residues pruned to eliminate duplicates Z: 14 15.659 1.848 0.226 0.741 1.000 0.538 CB 1.545 14 residues pruned to eliminate duplicates Z: 12 12.932 1.943 0.377 0.683 0.909 0.909 N 1.355 12 residues pruned to eliminate duplicates Z: 9 9.128 1.999 0.540 0.668 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 8 6.273 1.901 0.008 0.481 0.857 0.429 CB 1.471 8 residues pruned to eliminate duplicates Z: 17 12.610 1.729 0.240 0.755 1.000 0.625 N 1.172 17 residues pruned to eliminate duplicates Z: 8 8.867 1.781 0.558 0.555 1.000 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 13 12.502 1.940 0.136 0.699 1.000 0.833 CB 1.366 13 residues pruned to eliminate duplicates Z: 8 6.702 1.635 0.437 0.621 1.000 0.571 CB 0.961 5 residues pruned to eliminate duplicates Z: 14 8.695 1.544 0.203 0.663 1.000 0.692 N 1.115 14 residues pruned to eliminate duplicates Z: 8 7.375 1.771 0.431 0.524 0.857 0.429 N 1.254 8 residues pruned to eliminate duplicates Z: 7 8.787 1.703 0.354 0.670 1.000 0.333 CA 1.331 7 residues pruned to eliminate duplicates Z: 8 4.687 1.673 0.798 0.239 0.857 0.571 O 0.930 Z: 10 6.023 1.428 0.412 0.630 0.889 0.556 O 0.991 8 residues pruned to eliminate duplicates Z: 6 9.059 1.847 0.371 0.796 1.000 0.400 N 1.235 8 residues pruned to eliminate duplicates Z: 6 8.438 1.904 0.481 0.834 0.800 0.200 N 1.253 6 residues pruned to eliminate duplicates Z: 8 5.620 1.826 0.321 0.507 0.857 0.429 N 1.020 8 residues pruned to eliminate duplicates Z: 7 5.074 1.710 0.386 0.716 1.000 0.667 CB 0.719 6 residues pruned to eliminate duplicates Z: 9 8.622 1.628 0.672 0.724 0.875 0.375 CB 1.045 14 residues pruned to eliminate duplicates Z: 7 4.694 1.532 0.506 0.455 0.833 0.500 N 1.045 6 residues pruned to eliminate duplicates Z: 9 6.915 1.725 0.689 0.614 0.875 0.375 CB 0.861 9 residues pruned to eliminate duplicates Z: 9 4.544 1.645 0.650 0.215 0.750 0.375 N 1.105 9 residues pruned to eliminate duplicates Z: 10 4.238 1.710 0.268 0.252 0.778 0.556 CB 1.114 6 residues pruned to eliminate duplicates Z: 14 13.209 1.851 0.455 0.683 1.000 0.692 CB 1.150 Z: 6 5.449 2.166 0.287 0.455 0.800 0.600 CB 1.144 7 residues pruned to eliminate duplicates Z: 9 10.118 1.850 0.708 0.489 0.875 0.500 O 1.308 8 residues pruned to eliminate duplicates Z: 11 16.582 2.083 0.529 0.677 1.000 0.800 CB 1.399 19 residues pruned to eliminate duplicates Z: 12 18.326 1.979 0.732 0.684 1.000 0.545 CA 1.361 12 residues pruned to eliminate duplicates Z: 20 11.986 2.080 0.256 0.444 0.737 0.474 CB 1.514 20 residues pruned to eliminate duplicates Z: 16 14.877 1.991 0.564 0.511 0.933 0.600 CB 1.309 13 residues pruned to eliminate duplicates Z: 10 19.050 1.965 1.143 0.870 0.889 0.444 CA 1.238 13 residues pruned to eliminate duplicates Z: 8 14.700 2.221 0.900 0.689 0.714 0.286 CB 1.550 8 residues pruned to eliminate duplicates Z: 15 17.282 2.137 0.578 0.513 0.929 0.571 CB 1.455 9 residues pruned to eliminate duplicates Z: 8 3.323 1.976 0.701 0.695 0.571 0.286 N 0.547 8 residues pruned to eliminate duplicates Z: 15 12.316 2.180 0.511 0.365 0.857 0.214 CB 1.348 14 residues pruned to eliminate duplicates Z: 7 3.047 1.246 1.194 0.264 0.667 0.167 C 0.893 7 residues pruned to eliminate duplicates Z: 9 5.330 1.903 0.123 0.310 0.875 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 9 7.887 1.991 0.459 0.275 0.750 0.500 CB 1.651 9 residues pruned to eliminate duplicates Z: 9 10.326 1.842 0.604 0.401 0.875 0.250 N 1.568 9 residues pruned to eliminate duplicates 323 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 15 D: 6 E: 7 F: 8 G: 8 H: 6 I: 12 J: 7 K: 8 L: 6 M: 8 N: 6 O: 9 P: 6 Q: 6 R: 9 S: 11 T: 8 U: 8 V: 6 W: 11 X: 13 Y: 7 Z: 40 Z: 12 Z: 14 Z: 17 Z: 12 Z: 21 CC for partial structure against native data = 9.83 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.527, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.630, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6555 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1059 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 10.480 2.049 0.356 0.332 0.769 0.385 CB 1.634 B: 6 5.981 2.078 0.370 0.516 0.600 0.600 CB 1.541 C: 13 10.544 2.039 0.494 0.352 0.833 0.417 O 1.407 14 residues pruned to eliminate duplicates D: 7 4.180 1.903 0.030 0.312 0.667 0.333 N 1.608 E: 6 14.134 2.268 0.668 0.621 0.800 0.600 N 1.864 5 residues pruned to eliminate duplicates F: 10 15.712 2.072 0.641 0.672 1.000 0.778 CB 1.314 G: 14 16.016 1.885 0.734 0.748 0.923 0.692 CB 1.180 H: 12 6.722 1.728 0.195 0.838 0.909 0.727 CB 0.807 I: 7 6.963 2.057 0.493 0.611 0.667 0.667 CB 1.249 J: 6 3.005 1.334 0.723 0.552 0.800 0.600 CB 0.695 K: 9 6.127 1.590 0.669 0.399 0.750 0.375 O 1.211 L: 12 5.147 1.971 0.064 0.409 0.818 0.636 CB 0.995 M: 6 3.398 2.071 -0.267 0.587 0.800 0.600 CB 1.152 7 1.532 1.421 0.473 0.246 0.667 0.500 N 0.601 ? N: 8 9.603 1.936 0.331 0.820 0.857 0.714 CB 1.244 O: 8 3.779 1.801 1.008 0.193 0.571 0.429 N 0.997 P: 14 6.953 1.874 0.048 0.428 0.846 0.462 CB 1.251 13 residues pruned to eliminate duplicates Q: 9 6.855 1.956 0.023 0.475 1.000 0.500 N 1.243 9 residues pruned to eliminate duplicates R: 7 13.139 2.116 0.630 0.664 1.000 0.833 CB 1.336 7 residues pruned to eliminate duplicates S: 7 5.591 1.680 -0.197 0.788 1.000 0.667 O 1.314 T: 9 5.968 1.827 0.268 0.341 0.875 0.625 CB 1.238 U: 8 9.577 1.859 0.337 0.564 1.000 0.571 CB 1.369 8 residues pruned to eliminate duplicates V: 6 4.205 1.689 0.588 0.407 0.800 0.400 CB 0.966 W: 6 10.325 2.127 0.099 0.837 1.000 0.800 CB 1.477 X: 14 7.969 1.751 0.169 0.862 0.923 0.846 CB 0.859 Y: 7 3.278 1.635 0.832 0.348 0.667 0.500 N 0.790 Z: 8 3.575 1.459 0.531 0.324 0.857 0.571 N 0.857 5 residues pruned to eliminate duplicates 6 1.638 1.442 0.446 0.298 0.600 0.400 CB 0.733 ? Z: 7 9.324 1.921 -0.078 0.857 1.000 1.000 CB 1.584 7 residues pruned to eliminate duplicates Z: 10 9.328 1.755 0.281 0.856 0.889 0.889 CB 1.147 10 residues pruned to eliminate duplicates Z: 17 14.911 1.869 0.079 0.846 1.000 0.875 CB 1.373 12 residues pruned to eliminate duplicates Z: 6 4.171 1.877 0.599 0.519 0.600 0.600 CB 1.016 Z: 6 4.046 2.040 0.064 0.453 0.800 0.800 CB 1.094 Z: 7 7.570 1.747 0.246 0.828 1.000 0.833 N 1.069 Z: 11 3.854 1.844 0.497 0.149 0.700 0.500 CB 0.971 Z: 9 8.731 1.764 0.294 0.876 1.000 0.625 CB 0.983 9 residues pruned to eliminate duplicates Z: 15 6.392 1.730 0.364 0.276 0.714 0.357 CB 1.307 Z: 6 5.133 1.760 0.235 0.515 0.800 0.400 O 1.300 Z: 6 3.840 1.580 0.412 0.328 0.800 0.400 CB 1.163 Z: 16 17.319 2.004 0.216 0.758 1.000 0.800 N 1.458 17 residues pruned to eliminate duplicates Z: 6 3.620 1.822 0.223 0.459 0.800 0.800 CB 0.947 Z: 6 5.928 1.822 0.663 0.379 0.800 0.400 CB 1.245 Z: 7 11.670 1.913 0.483 0.765 1.000 0.833 N 1.327 7 residues pruned to eliminate duplicates Z: 6 2.070 1.767 -0.100 0.423 0.600 0.400 CB 1.052 Z: 8 8.242 2.225 0.112 0.524 0.857 0.429 CB 1.435 11 residues pruned to eliminate duplicates Z: 7 5.944 2.034 -0.010 0.457 0.833 0.333 CB 1.510 7 residues pruned to eliminate duplicates Z: 6 6.845 1.867 -0.012 0.739 1.000 0.600 CB 1.339 Z: 7 7.306 1.740 0.371 0.578 0.833 0.667 CB 1.392 Z: 8 6.241 1.706 0.131 0.785 0.857 0.571 CB 1.110 Z: 7 4.265 1.875 0.270 0.330 0.833 0.333 CB 1.058 Z: 11 4.728 1.676 0.533 0.244 0.700 0.300 CB 1.117 Z: 6 7.410 1.827 0.324 0.626 1.000 0.600 CB 1.217 Z: 6 6.422 1.821 0.794 0.879 1.000 0.600 CB 0.637 5 residues pruned to eliminate duplicates Z: 6 10.191 2.238 0.188 0.592 1.000 0.400 N 1.569 6 residues pruned to eliminate duplicates Z: 8 2.271 1.412 0.318 0.225 0.571 0.286 CB 1.113 Z: 6 2.901 1.835 0.344 0.279 0.800 0.400 CB 0.844 Z: 6 2.125 1.618 0.064 0.295 0.800 0.400 CB 0.867 Z: 8 5.253 1.642 0.374 0.839 0.857 0.714 CB 0.767 Z: 9 7.863 1.771 0.147 0.473 1.000 0.750 N 1.407 Z: 13 7.367 1.808 0.255 0.746 0.583 0.500 CB 1.289 7 residues pruned to eliminate duplicates 6 0.385 1.170 -0.216 0.353 0.800 0.400 CB 0.275 ? Z: 6 6.254 1.916 -0.079 0.826 0.800 0.600 N 1.494 6 residues pruned to eliminate duplicates Z: 10 7.811 1.777 0.302 0.370 0.889 0.778 O 1.454 16 residues pruned to eliminate duplicates Z: 7 2.182 1.497 -0.011 0.342 1.000 0.667 CB 0.715 Z: 11 7.452 1.814 0.254 0.538 0.900 0.700 CB 1.109 12 residues pruned to eliminate duplicates Z: 10 10.171 1.968 0.481 0.742 0.889 0.667 CB 1.054 17 residues pruned to eliminate duplicates Z: 8 5.960 1.872 -0.096 0.828 1.000 1.000 CB 1.003 Z: 10 5.228 1.639 0.299 0.265 0.889 0.444 O 1.204 10 residues pruned to eliminate duplicates Z: 8 4.144 2.030 -0.178 0.503 0.857 0.714 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 4.748 1.747 0.488 0.311 0.625 0.250 N 1.274 Z: 7 2.692 1.314 1.007 0.111 0.833 0.500 N 0.819 Z: 13 14.772 1.816 0.541 0.818 0.917 0.750 CB 1.261 Z: 8 4.763 1.834 0.124 0.488 0.714 0.429 CB 1.237 8 residues pruned to eliminate duplicates Z: 6 5.419 1.591 0.505 0.560 0.800 0.600 O 1.194 6 1.792 1.952 -0.237 0.395 0.600 0.200 CB 1.001 ? Z: 6 3.521 1.615 0.232 0.292 0.800 0.800 CB 1.250 Z: 6 6.707 1.654 1.032 0.767 0.800 0.400 CB 0.881 Z: 16 3.886 1.721 -0.006 0.290 0.667 0.267 CB 1.113 Z: 6 2.992 1.617 -0.180 0.471 0.800 0.800 C 1.299 Z: 8 5.788 1.685 0.659 0.862 0.714 0.714 CB 0.805 Z: 12 6.834 1.719 0.390 0.636 0.727 0.455 CB 1.043 Z: 8 4.095 1.556 0.351 0.285 0.857 0.714 CB 1.094 Z: 13 9.344 1.782 0.502 0.813 1.000 0.750 CB 0.767 13 residues pruned to eliminate duplicates Z: 6 8.156 1.757 0.638 0.538 1.000 0.800 N 1.220 Z: 10 4.743 1.785 0.360 0.335 0.667 0.333 CB 1.170 10 residues pruned to eliminate duplicates Z: 11 8.710 1.706 0.338 0.658 0.900 0.600 CB 1.157 11 residues pruned to eliminate duplicates 6 1.700 1.138 -0.062 0.713 1.000 0.400 CB 0.587 ? Z: 6 5.356 1.880 0.256 0.524 0.800 0.600 CB 1.238 Z: 7 5.827 1.507 0.719 0.537 1.000 0.500 N 0.885 Z: 8 6.168 1.638 0.308 0.713 1.000 0.714 CB 0.898 Z: 8 2.839 1.551 0.576 0.347 0.857 0.429 CB 0.605 Z: 9 6.833 1.741 0.026 0.781 0.875 0.875 O 1.207 6 residues pruned to eliminate duplicates Z: 9 8.769 1.894 0.137 0.521 1.000 0.500 CB 1.410 9 residues pruned to eliminate duplicates Z: 9 3.880 1.699 0.230 0.479 0.750 0.500 CB 0.894 9 residues pruned to eliminate duplicates Z: 13 4.678 1.782 0.209 0.607 0.583 0.583 CB 0.971 13 residues pruned to eliminate duplicates Z: 6 2.690 1.549 0.621 0.308 0.600 0.400 CB 0.988 Z: 6 4.450 1.587 0.819 0.769 0.600 0.600 CB 0.905 6 1.648 1.568 0.399 0.135 0.600 0.200 CB 0.883 ? Z: 10 4.259 1.602 -0.076 0.464 0.889 0.667 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 2.120 1.414 0.314 0.291 0.800 0.400 CB 0.807 6 0.071 1.777 0.807 0.481 0.800 0.400 CB 0.013 ? Z: 6 2.983 1.856 -0.147 0.667 1.000 0.600 CB 0.722 Z: 6 7.025 2.066 0.777 0.596 0.800 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 6 4.337 1.846 0.348 0.428 1.000 0.800 N 0.840 Z: 6 2.397 1.257 0.057 0.564 0.800 0.400 CB 0.947 6 residues pruned to eliminate duplicates Z: 7 2.552 1.892 0.295 0.250 0.667 0.333 CB 0.851 Z: 7 8.246 1.937 0.411 0.670 1.000 0.667 CB 1.053 6 residues pruned to eliminate duplicates 6 1.804 1.129 0.094 0.611 0.800 0.600 N 0.736 ? Z: 13 3.843 1.687 0.401 0.298 0.750 0.667 CB 0.784 Z: 16 10.381 1.748 0.173 0.747 0.867 0.600 CB 1.209 12 residues pruned to eliminate duplicates Z: 15 6.226 1.540 0.573 0.336 0.786 0.286 CB 1.046 12 residues pruned to eliminate duplicates Z: 7 5.366 1.749 -0.076 0.865 1.000 0.833 CB 0.993 7 residues pruned to eliminate duplicates Z: 8 10.927 2.076 0.347 0.614 1.000 0.571 N 1.326 8 residues pruned to eliminate duplicates Z: 6 9.997 1.924 0.439 0.814 1.000 1.000 CB 1.229 6 residues pruned to eliminate duplicates Z: 8 4.350 1.811 0.375 0.427 0.857 0.429 CB 0.831 6 1.625 1.419 0.078 0.333 0.600 0.400 CB 0.951 ? Z: 7 2.260 1.514 0.105 0.436 0.667 0.333 CB 0.884 Z: 8 3.195 1.432 0.561 0.616 0.857 0.429 CB 0.565 Z: 7 3.550 1.483 0.705 0.303 0.833 0.500 CB 0.857 Z: 7 6.690 2.144 1.012 0.249 0.667 0.333 CB 1.268 Z: 10 3.851 1.586 0.111 0.423 0.889 0.444 CB 0.888 Z: 6 3.591 1.496 0.409 0.545 1.000 0.800 CB 0.730 Z: 7 4.907 1.507 0.474 0.367 1.000 0.500 CB 1.041 6 1.481 1.102 0.403 0.285 1.000 0.800 CB 0.545 ? Z: 11 3.625 1.571 0.187 0.494 0.700 0.600 CB 0.884 11 residues pruned to eliminate duplicates Z: 6 4.291 1.592 0.368 0.859 1.000 1.000 N 0.648 Z: 11 3.948 1.567 0.319 0.200 0.700 0.400 O 1.232 Z: 6 9.116 1.798 0.442 0.825 1.000 1.000 CB 1.187 Z: 15 2.718 1.569 0.481 0.231 0.500 0.286 N 0.855 15 residues pruned to eliminate duplicates Z: 11 7.376 1.812 0.551 0.212 0.800 0.400 N 1.457 Z: 7 3.074 1.343 0.560 0.354 0.667 0.333 CB 1.052 Z: 9 2.463 1.357 0.424 0.174 0.750 0.250 CA 0.891 Z: 7 4.801 1.586 0.297 0.503 1.000 0.500 C 0.950 Z: 7 5.291 1.789 0.767 0.885 1.000 1.000 N 0.493 Z: 6 2.627 1.678 0.360 0.208 0.800 0.400 CB 0.909 Z: 13 6.741 1.735 0.312 0.490 0.667 0.333 CB 1.296 Z: 7 8.959 1.446 0.823 0.718 1.000 0.667 CA 1.140 7 1.933 1.228 0.685 0.446 0.833 0.167 N 0.484 ? Z: 8 2.580 1.254 0.560 0.349 0.857 0.429 CB 0.685 Z: 6 3.278 1.247 0.578 0.615 0.800 0.400 CB 0.835 Z: 8 3.408 1.371 0.589 0.404 0.857 0.286 CB 0.763 13 residues pruned to eliminate duplicates Z: 7 2.888 1.381 0.530 0.477 0.667 0.500 CB 0.856 Z: 7 3.587 1.653 0.317 0.370 0.667 0.333 CB 1.160 Z: 9 3.780 1.649 -0.054 0.376 1.000 0.500 CB 0.978 9 residues pruned to eliminate duplicates Z: 6 3.483 1.310 0.694 0.576 0.600 0.600 N 1.087 Z: 7 2.950 1.439 -0.003 0.303 0.833 0.333 O 1.255 Z: 14 6.565 1.747 0.550 0.278 0.692 0.462 N 1.248 14 residues pruned to eliminate duplicates Z: 10 2.314 1.254 0.426 0.215 0.778 0.333 CB 0.776 Z: 6 3.665 1.536 0.149 0.702 1.000 0.800 CB 0.773 6 1.875 1.382 0.054 0.724 1.000 0.600 N 0.470 ? Z: 7 3.994 1.788 0.200 0.320 0.833 0.167 N 1.111 Z: 8 4.047 1.406 0.866 0.299 0.857 0.571 CB 0.851 Z: 6 2.193 1.589 0.528 0.111 0.600 0.200 N 1.102 Z: 6 3.139 1.566 0.320 0.266 0.800 0.600 N 1.108 Z: 11 7.450 1.600 0.138 0.811 0.900 0.700 CB 1.097 7 residues pruned to eliminate duplicates 7 1.873 1.340 0.359 0.243 0.667 0.167 CB 0.848 ? 7 1.494 1.737 0.154 0.083 0.500 0.333 CB 1.043 ? Z: 6 2.898 1.475 0.368 0.603 0.800 0.600 O 0.728 6 residues pruned to eliminate duplicates 7 1.852 1.331 0.192 0.292 0.667 0.333 N 0.903 ? Z: 10 5.297 1.636 0.647 0.436 0.778 0.556 N 0.900 Z: 6 2.368 1.249 1.020 0.297 0.600 0.600 CB 0.878 Z: 7 3.273 1.494 0.434 0.290 0.667 0.333 N 1.185 Z: 6 4.653 1.464 1.231 0.417 0.800 0.400 CB 0.868 Z: 7 2.104 1.334 -0.007 0.442 0.667 0.333 N 1.033 Z: 8 6.061 1.829 0.289 0.533 0.714 0.571 CB 1.316 7 1.654 1.483 -0.089 0.332 1.000 0.500 CB 0.601 ? Z: 12 5.393 1.566 0.691 0.293 0.818 0.364 N 0.947 8 residues pruned to eliminate duplicates Z: 8 3.176 1.594 0.537 0.237 0.714 0.571 N 0.930 Z: 9 4.293 1.687 0.182 0.368 0.625 0.500 CB 1.402 9 residues pruned to eliminate duplicates 6 1.526 1.753 0.193 0.148 0.600 0.400 N 0.840 ? Z: 12 5.180 1.656 0.594 0.285 0.727 0.273 N 1.037 6 1.473 1.220 0.147 0.480 0.600 0.600 CB 0.801 ? Using tripeptides from previous cycle as seeds Z: 12 8.939 1.713 0.502 0.458 1.000 0.545 N 1.094 10 residues pruned to eliminate duplicates Z: 7 2.996 1.626 0.298 0.249 0.667 0.167 N 1.161 7 residues pruned to eliminate duplicates Z: 9 9.896 1.979 0.414 0.396 1.000 0.375 N 1.396 12 residues pruned to eliminate duplicates Z: 6 9.043 2.074 0.419 0.369 1.000 0.800 CB 1.581 9 residues pruned to eliminate duplicates Z: 6 2.160 1.567 0.129 0.296 0.800 0.800 CB 0.858 Z: 6 4.574 1.639 0.281 0.467 1.000 1.000 N 1.007 Z: 6 2.475 1.458 0.205 0.382 0.800 0.400 CB 0.892 10 residues pruned to eliminate duplicates 6 1.817 1.270 0.465 0.359 0.800 0.800 CB 0.636 ? 6 1.957 1.531 0.251 0.287 0.800 0.600 CB 0.726 ? Z: 6 8.852 1.929 0.441 0.724 0.800 0.200 CA 1.455 7 residues pruned to eliminate duplicates Z: 7 4.657 1.822 -0.112 0.767 0.667 0.667 N 1.391 6 residues pruned to eliminate duplicates Z: 8 2.754 1.628 -0.030 0.587 0.571 0.286 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 4.336 1.929 0.004 0.293 1.000 0.500 CB 1.153 7 residues pruned to eliminate duplicates Z: 6 3.883 1.897 0.197 0.792 1.000 0.600 CB 0.592 5 residues pruned to eliminate duplicates Z: 6 2.377 1.661 0.427 0.275 0.600 0.200 N 0.965 6 residues pruned to eliminate duplicates Z: 6 7.877 2.025 0.542 0.372 1.000 0.600 CB 1.294 12 residues pruned to eliminate duplicates Z: 8 6.042 2.022 0.649 0.331 0.857 0.286 CB 0.961 8 residues pruned to eliminate duplicates Z: 11 5.637 1.836 0.588 0.248 0.800 0.300 CB 1.022 11 residues pruned to eliminate duplicates Z: 8 10.887 2.118 0.713 0.400 0.857 0.571 CB 1.470 8 residues pruned to eliminate duplicates Z: 6 2.258 1.672 0.586 0.286 0.800 0.200 CB 0.606 6 residues pruned to eliminate duplicates Z: 10 6.709 1.984 0.327 0.428 0.778 0.556 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 3.374 1.538 0.557 0.234 0.800 0.400 CB 1.072 7 residues pruned to eliminate duplicates Z: 6 8.702 1.471 0.761 0.832 1.000 0.600 CB 1.127 Z: 6 7.884 1.453 0.744 0.760 1.000 0.400 O 1.104 6 residues pruned to eliminate duplicates Z: 6 4.747 1.421 0.749 0.668 1.000 1.000 CB 0.731 5 residues pruned to eliminate duplicates Z: 6 3.056 1.581 0.199 0.562 0.800 0.800 O 0.849 6 residues pruned to eliminate duplicates Z: 15 8.811 1.817 0.309 0.384 0.857 0.429 CB 1.307 23 residues pruned to eliminate duplicates Z: 7 4.721 1.689 -0.010 0.446 0.833 0.500 N 1.461 7 residues pruned to eliminate duplicates Z: 8 6.505 1.750 0.452 0.514 0.857 0.571 CB 1.113 Z: 7 5.384 1.637 0.658 0.759 1.000 0.500 CB 0.643 8 residues pruned to eliminate duplicates 6 1.415 1.534 -0.245 0.425 1.000 0.400 CB 0.591 ? Z: 6 6.913 1.765 0.343 0.662 1.000 0.600 CB 1.123 6 residues pruned to eliminate duplicates Z: 10 5.397 1.667 0.611 0.520 0.778 0.667 CB 0.845 10 residues pruned to eliminate duplicates Z: 10 5.304 1.696 0.417 0.378 0.778 0.667 CB 1.078 10 residues pruned to eliminate duplicates Z: 9 12.479 1.779 0.705 0.869 1.000 0.875 CB 1.062 8 residues pruned to eliminate duplicates Z: 7 2.099 1.531 0.152 0.525 0.667 0.333 CB 0.711 7 residues pruned to eliminate duplicates Z: 8 6.489 1.616 0.292 0.570 0.857 0.857 CB 1.280 8 residues pruned to eliminate duplicates Z: 7 6.569 1.782 0.267 0.672 1.000 1.000 N 1.013 7 residues pruned to eliminate duplicates Z: 12 5.770 1.849 0.843 0.204 0.545 0.364 N 1.330 12 residues pruned to eliminate duplicates Z: 8 2.390 1.527 0.061 0.349 0.714 0.571 N 0.920 Z: 8 4.896 1.537 0.277 0.614 0.714 0.714 N 1.185 4 residues pruned to eliminate duplicates Z: 7 3.254 2.026 0.337 0.357 0.667 0.500 CB 0.859 Z: 7 3.684 1.924 0.098 0.441 0.667 0.333 CB 1.135 8 residues pruned to eliminate duplicates Z: 7 10.479 1.586 0.936 0.828 1.000 0.500 N 1.049 7 residues pruned to eliminate duplicates Z: 7 4.141 1.908 0.321 0.380 0.667 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 9 8.129 1.780 0.740 0.551 0.875 0.500 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 8.992 1.808 0.785 0.561 1.000 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 9.610 1.886 0.361 0.676 1.000 0.714 CB 1.204 8 residues pruned to eliminate duplicates Z: 10 8.041 1.806 0.458 0.525 1.000 0.556 CB 0.993 9 residues pruned to eliminate duplicates Z: 7 10.487 1.589 0.765 0.763 1.000 0.833 O 1.209 8 residues pruned to eliminate duplicates Z: 6 4.755 1.716 0.412 0.815 1.000 1.000 CB 0.668 6 residues pruned to eliminate duplicates Z: 6 5.711 1.679 0.628 0.662 0.800 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 8 4.580 1.655 0.623 0.513 0.714 0.571 CB 0.890 Z: 6 8.369 2.003 0.179 0.795 1.000 0.400 N 1.224 6 residues pruned to eliminate duplicates Z: 9 11.251 1.825 0.455 0.714 1.000 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 8 12.241 1.965 0.392 0.710 1.000 0.571 N 1.399 8 residues pruned to eliminate duplicates Z: 8 13.689 2.027 0.350 0.832 1.000 0.429 CB 1.419 9 residues pruned to eliminate duplicates Z: 9 11.434 1.870 0.473 0.824 0.875 0.750 CB 1.267 8 residues pruned to eliminate duplicates Z: 8 14.080 1.966 0.680 0.834 1.000 0.714 CB 1.208 8 residues pruned to eliminate duplicates Z: 6 7.803 1.719 0.231 0.684 1.000 0.800 N 1.392 Z: 6 6.801 1.649 0.321 0.670 1.000 0.600 O 1.193 6 residues pruned to eliminate duplicates Z: 6 7.621 1.613 0.474 0.689 1.000 0.800 CA 1.207 6 residues pruned to eliminate duplicates Z: 12 12.222 2.104 0.275 0.642 0.909 0.273 CB 1.323 11 residues pruned to eliminate duplicates Z: 9 11.526 2.223 0.322 0.517 1.000 0.250 CB 1.363 9 residues pruned to eliminate duplicates Z: 11 17.815 2.076 0.630 0.639 1.000 0.800 CB 1.461 11 residues pruned to eliminate duplicates Z: 10 10.997 2.324 0.447 0.452 0.889 0.333 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 11.049 2.036 0.651 0.372 0.833 0.167 CB 1.306 13 residues pruned to eliminate duplicates Z: 12 19.418 2.209 0.689 0.544 0.909 0.273 CB 1.653 12 residues pruned to eliminate duplicates Z: 11 17.878 1.952 0.692 0.752 1.000 0.900 CB 1.368 11 residues pruned to eliminate duplicates Z: 12 20.079 2.257 1.013 0.485 0.909 0.273 CB 1.488 12 residues pruned to eliminate duplicates Z: 11 8.226 1.817 0.092 0.515 0.900 0.400 N 1.435 11 residues pruned to eliminate duplicates Z: 12 11.104 1.942 0.656 0.360 0.818 0.364 N 1.480 8 residues pruned to eliminate duplicates Z: 7 6.259 2.007 -0.207 0.660 1.000 0.833 N 1.384 7 residues pruned to eliminate duplicates Z: 8 7.595 2.039 0.411 0.431 0.714 0.143 N 1.500 8 residues pruned to eliminate duplicates Z: 13 9.239 2.049 0.506 0.262 0.750 0.250 CB 1.512 11 residues pruned to eliminate duplicates Z: 8 7.608 1.861 0.810 0.248 0.857 0.143 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 7.379 2.193 0.470 0.437 0.571 0.571 N 1.616 22 residues pruned to eliminate duplicates Z: 7 5.713 1.998 0.357 0.247 0.833 0.500 CB 1.382 7 residues pruned to eliminate duplicates Z: 12 8.329 2.122 0.128 0.407 0.727 0.273 CB 1.591 12 residues pruned to eliminate duplicates Z: 7 4.682 1.690 0.771 0.289 0.667 0.333 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 5.519 1.896 -0.061 0.339 1.000 0.600 O 1.652 6 residues pruned to eliminate duplicates Z: 7 5.493 1.851 0.668 0.121 0.833 0.500 CB 1.403 7 residues pruned to eliminate duplicates Z: 9 4.451 1.834 0.669 0.224 0.750 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 2.973 2.026 0.192 0.591 0.400 0.400 CB 1.262 6 residues pruned to eliminate duplicates Z: 12 6.672 1.871 0.259 0.455 0.818 0.273 N 1.094 11 residues pruned to eliminate duplicates Z: 11 12.692 1.936 0.564 0.715 0.900 0.200 CB 1.213 12 residues pruned to eliminate duplicates Z: 10 5.879 1.501 0.322 0.735 0.778 0.444 CB 1.028 10 residues pruned to eliminate duplicates Z: 13 7.799 1.780 0.667 0.420 0.667 0.333 N 1.237 13 residues pruned to eliminate duplicates Z: 11 5.417 1.959 0.640 0.326 0.500 0.300 CB 1.291 11 residues pruned to eliminate duplicates Z: 16 12.266 2.057 0.372 0.592 0.733 0.333 CB 1.402 13 residues pruned to eliminate duplicates Z: 7 4.123 1.433 -0.179 0.797 1.000 0.500 CB 1.104 Z: 16 12.272 1.732 0.493 0.837 1.000 0.600 CB 0.917 26 residues pruned to eliminate duplicates Z: 11 8.721 1.578 0.464 0.859 0.900 0.600 CB 0.976 11 residues pruned to eliminate duplicates Z: 17 13.903 1.949 0.453 0.689 0.812 0.562 CB 1.271 18 residues pruned to eliminate duplicates Z: 8 10.423 1.929 0.459 0.793 0.857 0.571 CB 1.263 12 residues pruned to eliminate duplicates Z: 7 9.169 2.112 0.108 0.680 1.000 0.500 CB 1.356 7 residues pruned to eliminate duplicates Z: 7 8.000 2.190 0.114 0.521 1.000 0.333 CB 1.311 7 residues pruned to eliminate duplicates Z: 8 12.016 2.284 0.258 0.602 0.857 0.286 N 1.674 8 residues pruned to eliminate duplicates Z: 10 8.230 1.997 0.292 0.388 0.889 0.111 CB 1.347 10 residues pruned to eliminate duplicates Z: 10 8.524 2.020 0.558 0.363 0.778 0.111 N 1.345 10 residues pruned to eliminate duplicates Z: 11 5.519 2.021 0.092 0.268 0.900 0.100 CB 1.145 11 residues pruned to eliminate duplicates Z: 8 5.117 1.966 0.024 0.559 0.857 0.571 CB 1.059 8 residues pruned to eliminate duplicates Z: 12 8.093 1.938 0.126 0.561 0.909 0.545 CB 1.159 12 residues pruned to eliminate duplicates Z: 10 5.760 2.023 0.054 0.438 0.778 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 10 5.684 1.844 -0.028 0.478 0.889 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 9 7.514 1.940 0.076 0.687 0.875 0.500 CB 1.225 25 residues pruned to eliminate duplicates Z: 6 2.434 1.767 0.208 0.161 0.800 0.400 CB 0.964 Z: 6 3.940 1.474 0.201 0.475 1.000 0.600 N 1.020 Z: 9 5.770 1.639 0.234 0.512 0.875 0.625 N 1.139 4 residues pruned to eliminate duplicates Z: 6 4.687 1.631 0.173 0.636 0.800 0.600 N 1.206 6 residues pruned to eliminate duplicates Z: 9 5.990 1.720 0.481 0.360 0.750 0.625 CB 1.289 9 residues pruned to eliminate duplicates Z: 10 5.190 1.641 0.533 0.461 0.667 0.556 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 3.905 1.498 0.156 0.808 0.833 0.833 CB 0.844 7 residues pruned to eliminate duplicates Z: 8 4.871 1.638 0.125 0.588 1.000 0.286 N 0.919 9 residues pruned to eliminate duplicates Z: 17 11.549 1.831 0.319 0.743 1.000 0.625 CB 0.962 16 residues pruned to eliminate duplicates Z: 9 13.699 2.127 0.419 0.663 0.875 0.625 CB 1.577 9 residues pruned to eliminate duplicates Z: 9 12.152 2.116 0.801 0.393 1.000 0.375 N 1.262 9 residues pruned to eliminate duplicates Z: 12 10.008 2.005 0.452 0.501 0.818 0.273 CB 1.266 12 residues pruned to eliminate duplicates Z: 9 7.146 1.934 0.327 0.372 0.875 0.250 O 1.290 9 residues pruned to eliminate duplicates Z: 12 18.545 2.200 0.365 0.712 1.000 0.636 CB 1.537 12 residues pruned to eliminate duplicates Z: 13 18.841 2.126 0.454 0.711 1.000 0.583 CB 1.453 11 residues pruned to eliminate duplicates Z: 11 12.047 2.036 0.496 0.706 0.900 0.900 CB 1.152 11 residues pruned to eliminate duplicates Z: 8 4.253 1.854 0.637 0.377 0.857 0.429 N 0.705 8 residues pruned to eliminate duplicates Z: 11 12.142 1.987 0.480 0.580 0.900 0.400 CB 1.343 11 residues pruned to eliminate duplicates Z: 8 7.504 1.883 0.813 0.306 0.714 0.286 N 1.442 8 residues pruned to eliminate duplicates Z: 13 8.464 1.715 0.581 0.760 0.833 0.667 CB 0.858 12 residues pruned to eliminate duplicates Z: 11 12.231 1.755 0.399 0.873 0.900 0.900 CB 1.275 11 residues pruned to eliminate duplicates Z: 11 11.757 1.945 0.069 0.784 1.000 0.600 CB 1.392 11 residues pruned to eliminate duplicates Z: 14 6.433 1.647 0.251 0.576 0.846 0.462 CB 0.951 12 residues pruned to eliminate duplicates Z: 11 14.042 1.931 0.490 0.835 1.000 0.800 CB 1.157 13 residues pruned to eliminate duplicates Z: 14 14.479 1.857 0.440 0.785 0.923 0.692 CB 1.266 14 residues pruned to eliminate duplicates Z: 7 7.991 1.869 0.497 0.520 0.833 0.500 CB 1.371 7 residues pruned to eliminate duplicates Z: 10 12.234 1.934 0.360 0.576 1.000 0.667 N 1.440 9 residues pruned to eliminate duplicates Z: 11 9.230 1.752 0.057 0.665 0.900 0.700 CA 1.503 11 residues pruned to eliminate duplicates Z: 15 8.783 1.783 0.294 0.474 0.857 0.500 CB 1.218 15 residues pruned to eliminate duplicates Z: 9 5.800 1.871 0.477 0.594 0.750 0.375 CB 0.905 9 residues pruned to eliminate duplicates Z: 9 8.339 1.877 0.300 0.499 1.000 0.375 CB 1.210 9 residues pruned to eliminate duplicates Z: 9 6.890 1.979 -0.040 0.526 1.000 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 11 6.282 1.770 0.228 0.508 0.900 0.400 CB 1.007 11 residues pruned to eliminate duplicates Z: 16 9.373 1.749 0.333 0.573 0.800 0.333 CB 1.210 16 residues pruned to eliminate duplicates Z: 9 6.077 1.629 0.967 0.238 0.875 0.625 N 1.038 7 residues pruned to eliminate duplicates Z: 9 4.975 1.536 0.669 0.771 0.750 0.500 N 0.720 8 residues pruned to eliminate duplicates Z: 9 13.141 1.763 0.702 0.752 1.000 0.500 N 1.237 17 residues pruned to eliminate duplicates Z: 9 9.446 1.657 0.357 0.801 1.000 0.625 N 1.142 9 residues pruned to eliminate duplicates Z: 10 4.902 1.743 0.288 0.286 0.667 0.222 CB 1.388 10 residues pruned to eliminate duplicates Z: 10 2.128 1.790 -0.031 0.176 0.667 0.222 CB 0.907 10 residues pruned to eliminate duplicates Z: 14 4.657 1.646 0.333 0.247 0.769 0.231 CB 1.024 14 residues pruned to eliminate duplicates Z: 13 5.505 1.716 0.193 0.410 0.750 0.167 N 1.138 13 residues pruned to eliminate duplicates Z: 7 5.349 2.293 0.154 0.324 0.833 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 8.233 2.024 0.899 0.453 0.667 0.333 N 1.376 7 residues pruned to eliminate duplicates Z: 10 8.882 2.133 0.437 0.270 0.778 0.444 CB 1.613 Z: 11 18.437 2.094 0.403 0.679 1.000 0.600 N 1.682 23 residues pruned to eliminate duplicates Z: 10 13.374 2.151 0.558 0.630 0.778 0.556 N 1.515 10 residues pruned to eliminate duplicates Z: 15 18.222 2.194 0.568 0.513 0.857 0.500 CB 1.630 13 residues pruned to eliminate duplicates Z: 10 13.228 2.062 1.099 0.699 0.778 0.222 CB 1.093 10 residues pruned to eliminate duplicates Z: 7 14.898 2.187 1.087 0.722 0.833 0.500 CB 1.308 7 residues pruned to eliminate duplicates Z: 14 7.564 1.965 0.242 0.288 0.769 0.154 CB 1.418 17 residues pruned to eliminate duplicates Z: 6 3.223 1.578 0.916 0.317 0.600 0.400 O 0.973 6 residues pruned to eliminate duplicates Z: 10 7.745 1.917 0.346 0.247 0.889 0.556 CB 1.507 11 residues pruned to eliminate duplicates 324 residues left after pruning, divided into chains as follows: A: 9 B: 15 C: 8 D: 6 E: 8 F: 6 G: 8 H: 6 I: 6 J: 7 K: 8 L: 11 M: 8 N: 10 O: 7 P: 9 Q: 6 R: 10 S: 10 T: 7 U: 9 V: 6 W: 12 X: 20 Y: 21 Z: 20 Z: 18 Z: 12 Z: 19 Z: 9 Z: 13 CC for partial structure against native data = 9.23 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.532, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.633, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.682 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.692 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.699 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6480 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1034 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 10.789 1.948 0.611 0.358 0.692 0.462 N 1.605 B: 12 7.058 2.022 0.383 0.374 0.636 0.455 CB 1.368 12 residues pruned to eliminate duplicates C: 11 11.115 2.061 0.260 0.394 0.900 0.400 N 1.682 12 residues pruned to eliminate duplicates D: 7 5.828 2.127 0.119 0.418 1.000 0.500 CB 1.088 E: 10 5.889 1.778 0.292 0.429 0.778 0.444 O 1.183 F: 9 5.968 1.966 0.156 0.423 0.750 0.500 N 1.340 7 residues pruned to eliminate duplicates G: 8 6.279 1.976 0.324 0.242 0.857 0.429 O 1.427 H: 6 11.203 1.975 1.188 0.823 1.000 0.800 CB 0.877 I: 6 4.639 1.652 0.519 0.715 1.000 0.800 CB 0.680 J: 10 6.221 1.894 0.273 0.723 0.778 0.667 CB 0.904 K: 7 2.744 1.986 1.058 0.230 0.333 0.333 N 1.126 L: 9 7.232 1.791 0.740 0.552 0.750 0.500 CB 1.040 M: 13 8.788 1.870 0.199 0.761 0.833 0.500 N 1.076 N: 7 7.250 1.804 0.605 0.535 0.833 0.667 N 1.185 O: 6 5.496 2.329 0.219 0.556 0.600 0.600 CB 1.366 6 residues pruned to eliminate duplicates P: 6 3.832 1.707 0.041 0.768 1.000 1.000 CB 0.760 Q: 8 4.685 1.741 0.241 0.754 0.857 0.714 CB 0.763 R: 7 4.360 1.804 0.224 0.486 1.000 0.500 CB 0.818 S: 6 6.645 1.884 0.176 0.696 0.800 0.600 O 1.402 T: 16 12.524 2.004 0.094 0.746 0.933 0.733 CB 1.269 7 residues pruned to eliminate duplicates U: 6 5.570 2.349 1.365 0.474 0.600 0.400 CB 0.767 V: 7 4.437 1.735 0.079 0.413 0.833 0.500 CB 1.271 W: 9 4.292 1.735 0.037 0.405 0.875 0.625 CB 1.066 X: 7 5.890 2.130 0.152 0.375 1.000 0.500 CB 1.120 Y: 8 6.810 1.598 0.385 0.815 0.857 0.714 N 1.031 Z: 7 2.786 1.752 -0.126 0.357 0.667 0.167 O 1.301 Z: 6 6.828 1.861 0.441 0.638 0.800 0.400 CB 1.251 5 residues pruned to eliminate duplicates Z: 12 3.142 2.132 -0.066 0.385 0.636 0.455 CB 0.845 Z: 9 9.435 1.940 0.779 0.415 0.625 0.625 CB 1.690 9 residues pruned to eliminate duplicates Z: 6 9.271 2.006 0.548 0.743 1.000 0.600 N 1.074 Z: 6 5.593 1.828 -0.154 0.625 1.000 0.600 CB 1.437 Z: 7 6.162 1.845 0.187 0.518 1.000 0.500 CB 1.128 Z: 6 6.283 1.903 0.286 0.554 0.800 0.800 CB 1.362 Z: 14 5.243 1.756 0.329 0.277 0.692 0.385 N 1.159 14 residues pruned to eliminate duplicates Z: 7 2.335 1.945 -0.246 0.661 0.833 0.500 CB 0.672 Z: 7 8.610 2.162 0.466 0.508 0.833 0.500 CB 1.321 7 residues pruned to eliminate duplicates Z: 11 7.170 1.823 0.477 0.586 0.900 0.500 CB 0.861 9 residues pruned to eliminate duplicates Z: 6 5.984 1.746 0.089 0.646 1.000 0.600 N 1.228 Z: 14 9.863 1.791 0.126 0.704 0.846 0.615 N 1.331 13 residues pruned to eliminate duplicates Z: 6 6.473 1.803 0.564 0.528 1.000 0.800 CB 0.999 Z: 9 6.846 1.864 0.456 0.360 0.750 0.500 O 1.383 Z: 7 12.579 2.058 0.800 0.631 1.000 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 7.164 1.450 1.126 0.677 0.800 0.600 CA 1.104 Z: 8 3.633 1.675 0.211 0.800 1.000 0.714 CB 0.521 Z: 6 3.065 1.398 0.756 0.631 0.800 0.600 CB 0.617 Z: 11 6.650 2.046 0.105 0.427 0.700 0.500 CB 1.434 11 residues pruned to eliminate duplicates Z: 8 4.532 1.549 0.095 0.478 0.857 0.429 N 1.205 Z: 10 5.331 1.772 0.335 0.255 0.889 0.222 CB 1.119 Z: 6 4.793 1.796 0.344 0.660 1.000 0.800 CB 0.765 Z: 9 3.744 1.628 0.280 0.222 0.750 0.500 CB 1.173 Z: 6 4.115 1.507 0.533 0.560 0.800 0.400 CB 0.940 6 1.892 1.399 0.303 0.725 0.600 0.400 CB 0.632 ? Z: 6 6.781 1.789 0.059 0.876 1.000 1.000 CB 1.163 Z: 7 3.553 1.194 0.186 0.589 1.000 0.667 C 0.940 Z: 7 4.798 1.360 0.685 0.399 0.833 0.500 O 1.141 Z: 11 7.250 1.995 0.192 0.477 0.800 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 13 7.886 1.932 0.320 0.456 0.750 0.500 N 1.244 Z: 8 10.052 1.909 0.264 0.839 1.000 1.000 CB 1.176 8 residues pruned to eliminate duplicates 6 1.412 1.621 0.615 0.395 0.600 0.400 N 0.450 ? Z: 9 3.473 1.617 0.402 0.231 0.750 0.500 CB 0.988 Z: 16 10.899 1.738 0.133 0.752 0.867 0.667 CB 1.317 13 residues pruned to eliminate duplicates Z: 6 7.590 1.644 0.484 0.828 1.000 0.400 N 1.047 Z: 6 4.574 1.871 0.099 0.773 1.000 0.800 N 0.782 6 residues pruned to eliminate duplicates Z: 10 8.353 1.738 0.089 0.650 0.889 0.556 CB 1.439 10 residues pruned to eliminate duplicates Z: 6 6.842 2.158 0.753 0.426 0.600 0.400 CA 1.455 Z: 7 5.705 1.565 0.369 0.513 1.000 0.667 CB 1.073 Z: 13 6.790 1.781 0.197 0.369 0.750 0.333 CB 1.411 9 residues pruned to eliminate duplicates Z: 9 6.606 1.571 0.645 0.535 0.750 0.375 N 1.164 Z: 6 2.880 1.308 0.602 0.498 0.800 0.400 CB 0.770 Z: 7 4.895 1.437 0.754 0.445 1.000 0.500 CB 0.839 Z: 8 7.225 1.963 0.053 0.472 0.857 0.571 N 1.586 Z: 6 5.886 2.061 0.008 0.551 1.000 0.800 CB 1.206 6 residues pruned to eliminate duplicates Z: 6 5.123 1.511 0.726 0.747 1.000 0.800 CB 0.704 4 residues pruned to eliminate duplicates Z: 6 8.160 1.787 1.003 0.526 0.800 0.800 CB 1.242 Z: 8 7.015 1.950 0.391 0.653 0.857 0.429 CB 0.989 9 residues pruned to eliminate duplicates Z: 10 6.440 1.961 0.178 0.430 0.778 0.444 CB 1.285 10 residues pruned to eliminate duplicates 6 1.976 1.603 0.025 0.294 0.600 0.400 N 1.129 ? Z: 6 2.812 1.855 -0.308 0.786 1.000 1.000 CB 0.761 4 residues pruned to eliminate duplicates Z: 6 3.994 1.811 0.280 0.420 0.800 0.600 CB 1.046 6 1.881 1.546 -0.229 0.139 1.000 0.400 O 1.103 ? Z: 6 6.727 1.740 0.202 0.832 1.000 0.800 CB 1.080 Z: 8 4.652 1.697 -0.038 0.552 1.000 0.714 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 2.403 1.563 0.265 0.361 0.750 0.625 CB 0.665 Z: 7 14.553 1.969 0.526 0.800 1.000 0.833 CB 1.521 8 residues pruned to eliminate duplicates Z: 10 6.016 1.716 0.525 0.321 0.889 0.444 O 1.050 7 residues pruned to eliminate duplicates Z: 7 3.147 1.633 0.269 0.336 0.833 0.167 CB 0.890 Z: 6 4.485 1.710 0.392 0.686 0.800 0.800 CB 0.888 Z: 6 4.392 1.735 0.153 0.488 1.000 0.600 CB 0.993 6 1.644 1.198 0.251 0.355 0.600 0.400 CA 0.957 ? Z: 6 6.810 2.037 1.086 0.385 0.600 0.400 CA 1.349 Z: 7 3.372 1.495 0.289 0.272 0.667 0.167 N 1.387 Z: 8 4.013 2.031 -0.130 0.440 0.857 0.429 N 1.066 8 residues pruned to eliminate duplicates Z: 10 2.377 1.289 0.845 0.240 0.556 0.333 CB 0.810 Z: 6 10.375 1.882 0.379 0.813 1.000 0.800 CB 1.362 5 residues pruned to eliminate duplicates Z: 8 4.141 1.466 0.558 0.354 0.857 0.286 CB 0.936 Z: 8 6.234 2.071 0.187 0.678 0.714 0.571 O 1.138 6 0.698 0.909 0.616 0.294 0.800 0.800 O 0.335 ? Z: 10 3.057 1.600 0.203 0.166 0.667 0.333 CB 1.192 Z: 9 3.853 1.787 0.013 0.549 1.000 0.750 CB 0.717 7 residues pruned to eliminate duplicates Z: 9 6.931 1.898 0.058 0.409 0.875 0.875 CB 1.534 9 residues pruned to eliminate duplicates Z: 11 8.533 1.766 0.182 0.447 0.900 0.400 O 1.517 7 residues pruned to eliminate duplicates Z: 6 2.137 1.602 0.527 0.375 0.600 0.200 CB 0.744 Z: 6 4.557 1.953 0.031 0.303 0.800 0.600 O 1.575 8 1.556 1.271 0.039 0.295 0.571 0.429 O 0.979 ? Z: 6 4.690 1.733 0.439 0.291 0.800 0.800 CB 1.329 Z: 6 2.075 1.270 0.047 0.664 0.800 0.800 CB 0.749 Z: 15 6.204 1.703 0.252 0.397 0.714 0.500 CB 1.213 18 residues pruned to eliminate duplicates Z: 9 3.259 1.664 0.368 0.397 0.875 0.375 CB 0.645 Z: 10 3.771 1.609 0.353 0.428 0.778 0.333 CB 0.799 6 1.945 1.114 0.103 0.708 0.800 0.800 N 0.733 ? Z: 7 2.179 1.260 0.735 0.305 0.833 0.500 CB 0.606 Z: 6 7.441 1.795 0.475 0.477 1.000 0.800 CB 1.286 Z: 7 3.547 1.634 0.540 0.263 0.833 0.333 N 0.905 Z: 8 2.790 1.701 -0.267 0.415 0.857 0.571 CB 1.079 Z: 6 3.491 1.455 0.590 0.333 0.800 0.600 CB 1.013 Z: 6 5.645 1.973 -0.103 0.579 1.000 0.800 CB 1.323 9 residues pruned to eliminate duplicates Z: 7 4.076 1.506 0.199 0.532 0.833 0.500 N 1.072 Z: 7 3.586 1.643 0.253 0.379 0.833 0.333 CB 0.972 Z: 6 3.743 1.625 0.449 0.290 0.800 0.400 CB 1.124 Z: 13 8.323 1.856 0.060 0.789 0.917 0.500 CB 1.034 10 residues pruned to eliminate duplicates Z: 8 8.273 1.814 0.405 0.452 1.000 0.286 CB 1.289 Z: 8 2.029 1.442 0.157 0.346 0.714 0.571 CB 0.761 Z: 9 5.366 1.538 0.705 0.539 0.750 0.375 CB 0.929 Z: 7 3.560 1.725 0.183 0.489 0.833 0.667 CB 0.864 Z: 13 5.886 1.806 0.302 0.295 0.667 0.583 N 1.364 Z: 7 3.618 1.356 0.190 0.477 1.000 0.667 CB 0.937 Z: 11 12.699 1.927 0.168 0.810 0.900 0.600 CB 1.514 13 residues pruned to eliminate duplicates Z: 7 8.713 1.951 0.656 0.790 1.000 0.500 CB 0.854 Z: 6 3.756 1.615 0.731 0.563 0.800 0.400 CB 0.707 Z: 7 2.879 1.468 0.470 0.263 0.667 0.333 N 1.072 Z: 9 6.751 1.608 0.771 0.558 0.875 0.625 CB 0.906 12 1.663 1.359 0.147 0.150 0.545 0.364 CB 0.908 ? Z: 12 4.921 1.843 0.015 0.410 0.909 0.455 CB 0.960 7 1.884 1.299 0.630 0.393 0.667 0.500 CB 0.610 ? Z: 6 4.688 1.511 0.717 0.279 0.800 0.600 CB 1.297 6 1.670 1.420 0.287 0.295 0.600 0.400 CB 0.857 ? Z: 12 7.085 1.846 0.349 0.200 0.909 0.273 CB 1.347 12 residues pruned to eliminate duplicates 6 0.599 1.373 0.704 0.298 0.600 0.400 N 0.239 ? 6 1.897 1.697 0.666 0.327 0.800 0.600 N 0.453 ? Z: 9 3.400 1.472 0.348 0.241 1.000 0.625 N 0.817 Z: 6 4.350 1.544 0.420 0.410 0.800 0.400 N 1.219 Z: 9 4.467 1.464 0.573 0.363 0.875 0.375 CB 0.909 Z: 6 5.124 1.240 0.453 0.841 1.000 0.800 N 0.949 6 1.868 1.086 0.427 0.377 0.800 0.600 O 0.768 ? Z: 7 2.614 1.496 0.151 0.425 0.833 0.333 N 0.804 7 1.830 1.328 0.235 0.248 1.000 0.333 N 0.610 ? Z: 6 3.533 1.229 0.441 0.484 1.000 0.600 N 0.907 Z: 6 3.397 1.380 0.129 0.496 0.800 0.600 C 1.223 Z: 6 5.496 1.302 0.721 0.839 1.000 0.800 CB 0.819 Z: 8 3.987 1.276 0.658 0.588 0.857 0.286 CB 0.763 Z: 10 4.449 1.606 0.611 0.335 0.667 0.444 CB 1.030 10 residues pruned to eliminate duplicates Z: 6 3.554 1.716 -0.171 0.706 1.000 0.800 CB 0.927 Z: 8 3.525 1.248 0.679 0.353 0.857 0.714 N 0.870 Z: 8 3.423 1.935 0.381 0.150 0.571 0.286 CB 1.304 7 residues pruned to eliminate duplicates Z: 6 3.354 1.520 0.391 0.283 1.000 0.600 CB 0.905 Z: 6 4.196 1.694 0.284 0.447 0.800 0.400 N 1.138 6 1.924 1.274 0.462 0.294 0.600 0.400 O 0.969 ? Z: 6 7.155 1.771 0.162 0.774 1.000 0.800 N 1.220 6 residues pruned to eliminate duplicates Z: 9 3.861 1.598 0.427 0.333 0.750 0.500 CB 0.958 Z: 8 3.723 1.543 -0.023 0.476 1.000 0.571 CB 0.956 Z: 8 3.228 1.700 0.403 0.289 0.857 0.286 CB 0.757 Z: 7 4.899 1.276 1.076 0.383 0.833 0.333 CB 1.026 Z: 10 4.424 1.708 0.776 0.286 0.778 0.556 CB 0.795 Z: 7 2.643 1.539 0.178 0.333 0.667 0.333 O 1.072 Z: 10 2.135 1.342 0.657 0.253 0.778 0.778 CB 0.546 Using tripeptides from previous cycle as seeds Z: 6 10.821 2.007 0.561 0.393 1.000 0.400 CA 1.731 14 residues pruned to eliminate duplicates Z: 6 3.660 1.484 0.156 0.291 1.000 0.400 O 1.206 6 residues pruned to eliminate duplicates Z: 7 5.647 1.890 0.125 0.389 0.833 0.500 N 1.465 7 residues pruned to eliminate duplicates Z: 7 7.642 1.915 0.266 0.480 1.000 0.667 N 1.312 6 residues pruned to eliminate duplicates Z: 8 5.114 1.656 0.532 0.288 0.714 0.143 CB 1.355 Z: 8 6.931 1.682 0.169 0.426 1.000 0.429 CB 1.439 8 residues pruned to eliminate duplicates Z: 9 6.505 1.973 0.479 0.156 0.750 0.375 CB 1.602 Z: 6 4.676 1.550 0.445 0.335 1.000 0.600 CA 1.118 5 residues pruned to eliminate duplicates Z: 6 3.563 1.458 0.954 0.199 0.800 0.800 O 1.001 Z: 9 6.945 1.800 0.330 0.677 0.875 0.625 CB 0.996 9 residues pruned to eliminate duplicates Z: 8 6.819 1.631 0.258 0.644 1.000 0.571 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 9.577 1.689 0.371 0.842 1.000 1.000 CB 1.258 9 residues pruned to eliminate duplicates Z: 7 6.025 1.584 0.589 0.392 1.000 0.500 CB 1.096 16 residues pruned to eliminate duplicates Z: 6 4.797 1.530 0.511 0.522 0.800 0.400 N 1.136 6 residues pruned to eliminate duplicates Z: 11 9.181 1.880 0.554 0.337 1.000 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 7.000 2.136 0.416 0.337 0.800 0.800 N 1.546 6 residues pruned to eliminate duplicates Z: 9 9.077 2.108 0.321 0.398 0.875 0.750 CB 1.466 9 residues pruned to eliminate duplicates Z: 6 5.417 1.815 0.823 0.459 0.600 0.400 CB 1.272 6 residues pruned to eliminate duplicates Z: 10 6.641 1.747 0.361 0.452 0.889 0.667 N 1.100 5 residues pruned to eliminate duplicates Z: 7 3.246 1.557 0.410 0.560 0.667 0.333 N 0.854 7 residues pruned to eliminate duplicates Z: 13 5.238 1.582 0.271 0.414 0.833 0.667 N 0.987 13 residues pruned to eliminate duplicates 8 1.829 1.504 -0.108 0.541 0.714 0.571 N 0.693 ? Z: 11 7.808 1.684 0.297 0.597 1.000 0.700 N 1.030 11 residues pruned to eliminate duplicates Z: 6 9.775 1.766 0.627 0.803 1.000 0.800 N 1.168 Z: 6 6.588 1.725 0.396 0.708 0.800 0.400 N 1.266 6 residues pruned to eliminate duplicates Z: 6 17.337 2.169 0.825 0.724 1.000 1.000 CB 1.600 7 residues pruned to eliminate duplicates Z: 6 2.340 1.304 0.838 0.252 0.600 0.400 N 0.968 Z: 7 8.023 1.591 0.389 0.802 1.000 0.833 N 1.138 Z: 6 7.888 1.622 0.737 0.608 1.000 0.200 N 1.130 6 residues pruned to eliminate duplicates Z: 8 3.184 1.421 0.482 0.436 0.714 0.571 N 0.855 8 residues pruned to eliminate duplicates Z: 6 5.167 1.590 0.563 0.652 1.000 0.400 CB 0.807 7 residues pruned to eliminate duplicates Z: 7 5.694 1.614 0.527 0.850 1.000 0.667 CB 0.699 Z: 6 5.514 1.543 0.366 0.783 1.000 0.400 CB 0.912 10 residues pruned to eliminate duplicates Z: 6 6.346 1.510 0.655 0.767 1.000 1.000 N 0.896 6 residues pruned to eliminate duplicates Z: 12 5.419 1.628 0.144 0.452 0.818 0.636 CB 1.126 17 residues pruned to eliminate duplicates Z: 6 6.341 1.722 0.299 0.811 1.000 0.800 N 0.966 6 residues pruned to eliminate duplicates Z: 8 9.067 1.815 0.334 0.736 0.857 0.571 CB 1.337 8 residues pruned to eliminate duplicates Z: 9 3.440 1.847 0.184 0.170 0.625 0.250 CB 1.328 Z: 7 4.806 1.921 0.024 0.474 0.833 0.667 CB 1.228 9 residues pruned to eliminate duplicates Z: 9 12.544 1.617 0.779 0.882 1.000 0.875 N 1.115 9 residues pruned to eliminate duplicates Z: 11 8.974 1.832 0.657 0.514 0.800 0.500 CB 1.152 10 residues pruned to eliminate duplicates Z: 8 6.274 1.870 0.684 0.512 0.714 0.429 N 1.041 8 residues pruned to eliminate duplicates Z: 7 10.960 1.956 0.662 0.563 0.833 0.333 CB 1.554 7 residues pruned to eliminate duplicates Z: 10 11.785 1.899 0.731 0.531 0.889 0.444 N 1.305 10 residues pruned to eliminate duplicates Z: 10 11.394 1.913 0.445 0.615 1.000 0.444 CB 1.232 10 residues pruned to eliminate duplicates Z: 6 7.085 2.204 0.193 0.578 0.800 0.600 N 1.398 6 residues pruned to eliminate duplicates Z: 9 7.436 1.993 0.655 0.447 0.875 0.625 CB 0.961 9 residues pruned to eliminate duplicates Z: 6 6.068 2.217 0.082 0.485 0.800 0.800 CB 1.435 7 residues pruned to eliminate duplicates Z: 7 5.026 1.755 0.202 0.417 0.833 0.500 CB 1.273 6 residues pruned to eliminate duplicates Z: 6 10.352 1.666 1.149 0.806 1.000 0.400 CB 0.990 5 residues pruned to eliminate duplicates Z: 6 3.379 1.598 0.432 0.684 0.800 0.800 CB 0.697 6 residues pruned to eliminate duplicates Z: 7 6.747 1.778 0.535 0.638 1.000 0.500 O 0.887 7 residues pruned to eliminate duplicates Z: 8 12.146 1.977 0.721 0.687 1.000 0.571 CB 1.137 7 residues pruned to eliminate duplicates Z: 8 13.778 1.968 0.458 0.764 1.000 0.571 CB 1.435 9 residues pruned to eliminate duplicates Z: 8 10.791 1.629 0.683 0.726 1.000 0.714 N 1.213 12 residues pruned to eliminate duplicates Z: 6 7.518 2.157 0.431 0.717 0.800 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 10 16.066 1.858 0.661 0.745 1.000 0.778 O 1.394 9 residues pruned to eliminate duplicates Z: 10 12.508 1.856 0.615 0.783 0.889 0.667 CB 1.220 10 residues pruned to eliminate duplicates Z: 7 5.212 1.668 0.461 0.494 0.833 0.667 N 1.053 Z: 6 6.468 1.725 0.172 0.565 1.000 0.400 CA 1.343 6 residues pruned to eliminate duplicates Z: 8 5.635 1.496 0.112 0.709 1.000 0.714 N 1.059 7 residues pruned to eliminate duplicates Z: 10 16.130 2.154 0.619 0.560 1.000 0.444 CB 1.454 9 residues pruned to eliminate duplicates Z: 8 5.296 1.617 0.448 0.651 1.000 0.429 CB 0.743 8 residues pruned to eliminate duplicates Z: 10 17.630 2.352 0.610 0.568 0.889 0.444 CB 1.635 8 residues pruned to eliminate duplicates Z: 9 19.520 2.330 0.538 0.751 1.000 0.625 CB 1.539 9 residues pruned to eliminate duplicates Z: 10 14.835 2.160 0.605 0.515 0.889 0.444 CB 1.582 10 residues pruned to eliminate duplicates Z: 9 5.385 2.194 0.256 0.366 0.750 0.125 CB 1.063 9 residues pruned to eliminate duplicates Z: 11 16.402 2.241 0.659 0.476 0.900 0.500 CB 1.589 11 residues pruned to eliminate duplicates Z: 9 9.594 2.033 0.481 0.614 0.750 0.375 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 10.156 2.213 0.842 0.530 0.625 0.375 CB 1.369 8 residues pruned to eliminate duplicates Z: 10 9.563 2.011 0.820 0.560 0.667 0.333 CB 1.233 10 residues pruned to eliminate duplicates Z: 6 3.942 1.498 0.408 0.368 0.800 0.400 CB 1.204 7 residues pruned to eliminate duplicates Z: 7 6.083 1.802 0.002 0.470 1.000 0.667 CB 1.418 7 residues pruned to eliminate duplicates Z: 14 6.688 1.808 0.083 0.344 0.846 0.462 CB 1.327 13 residues pruned to eliminate duplicates Z: 7 6.972 1.726 0.271 0.544 1.000 0.333 CB 1.242 Z: 8 7.782 1.773 0.472 0.525 0.857 0.429 CB 1.283 15 residues pruned to eliminate duplicates Z: 10 12.385 2.110 0.890 0.411 0.667 0.556 CB 1.705 Z: 6 8.569 2.485 0.358 0.241 0.800 0.400 CB 1.917 6 residues pruned to eliminate duplicates Z: 10 5.674 2.176 0.160 0.217 0.667 0.333 CB 1.567 10 residues pruned to eliminate duplicates Z: 11 11.593 2.205 0.348 0.446 0.800 0.500 CB 1.629 9 residues pruned to eliminate duplicates Z: 6 5.548 1.560 0.677 0.326 1.000 0.200 CB 1.149 Z: 22 11.136 1.662 0.493 0.737 0.905 0.524 CB 0.874 10 residues pruned to eliminate duplicates Z: 17 9.249 1.727 0.307 0.723 0.812 0.562 CB 1.031 16 residues pruned to eliminate duplicates Z: 13 9.768 1.698 0.467 0.683 0.917 0.333 CB 1.043 14 residues pruned to eliminate duplicates Z: 7 5.545 1.719 0.618 0.791 0.667 0.333 CB 0.945 7 residues pruned to eliminate duplicates Z: 11 7.145 1.757 0.596 0.400 1.000 0.500 CB 0.895 11 residues pruned to eliminate duplicates Z: 8 3.905 1.842 0.368 0.585 0.857 0.429 CB 0.630 8 residues pruned to eliminate duplicates Z: 8 2.192 1.748 0.359 0.489 0.429 0.286 N 0.822 8 residues pruned to eliminate duplicates Z: 15 6.058 1.843 0.288 0.497 0.643 0.286 CB 1.064 15 residues pruned to eliminate duplicates Z: 7 2.897 1.619 0.508 0.738 1.000 0.833 CB 0.391 7 residues pruned to eliminate duplicates Z: 20 7.420 1.632 0.424 0.582 0.789 0.579 CB 0.857 20 residues pruned to eliminate duplicates Z: 13 8.760 1.760 0.267 0.775 0.917 0.333 CB 0.971 13 residues pruned to eliminate duplicates Z: 8 5.384 1.947 -0.032 0.567 1.000 0.286 CB 1.012 Z: 18 10.873 1.836 0.322 0.791 0.824 0.529 CB 1.022 26 residues pruned to eliminate duplicates Z: 7 2.311 1.999 -0.042 0.395 0.667 0.333 CB 0.826 7 residues pruned to eliminate duplicates Z: 6 3.734 1.789 1.301 0.537 0.400 0.400 CB 0.977 6 residues pruned to eliminate duplicates Z: 8 5.455 1.716 -0.018 0.670 0.857 0.571 CB 1.219 5 residues pruned to eliminate duplicates Z: 10 4.968 1.739 -0.026 0.702 0.889 0.556 CB 0.915 10 residues pruned to eliminate duplicates Z: 17 5.900 1.490 0.391 0.320 0.938 0.562 N 0.926 7 residues pruned to eliminate duplicates Z: 13 11.811 1.822 0.166 0.841 0.917 0.833 N 1.305 13 residues pruned to eliminate duplicates Z: 6 2.878 1.623 0.353 0.287 0.800 0.600 N 0.931 6 residues pruned to eliminate duplicates Z: 11 9.569 1.988 0.342 0.482 0.800 0.200 N 1.445 11 residues pruned to eliminate duplicates Z: 13 23.605 2.165 0.705 0.625 1.000 0.583 N 1.641 16 residues pruned to eliminate duplicates Z: 11 8.845 1.989 0.059 0.761 0.800 0.600 CB 1.317 11 residues pruned to eliminate duplicates Z: 9 6.209 2.099 0.600 0.351 0.625 0.250 N 1.229 9 residues pruned to eliminate duplicates Z: 9 9.180 2.059 0.894 0.337 0.625 0.375 CB 1.591 Z: 10 10.409 2.108 0.159 0.695 0.778 0.444 N 1.528 15 residues pruned to eliminate duplicates Z: 11 12.227 1.953 0.176 0.721 0.900 0.700 N 1.532 11 residues pruned to eliminate duplicates Z: 10 9.047 1.868 0.117 0.752 0.889 0.778 CB 1.299 9 residues pruned to eliminate duplicates Z: 8 7.985 1.821 0.181 0.706 1.000 0.857 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 4.584 1.858 0.478 0.652 0.667 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 7 7.883 1.786 0.848 0.346 1.000 0.333 CB 1.152 6 residues pruned to eliminate duplicates Z: 6 7.340 2.009 0.465 0.556 1.000 0.400 CB 1.056 6 residues pruned to eliminate duplicates Z: 9 8.085 2.051 0.060 0.718 0.875 0.625 N 1.233 9 residues pruned to eliminate duplicates Z: 10 5.571 1.909 0.089 0.511 0.778 0.444 N 1.136 10 residues pruned to eliminate duplicates Z: 6 4.971 1.940 -0.122 0.632 0.800 0.600 CB 1.441 6 residues pruned to eliminate duplicates Z: 17 11.538 1.857 -0.045 0.657 1.000 0.562 CB 1.406 16 residues pruned to eliminate duplicates Z: 14 11.939 1.879 0.073 0.783 1.000 0.846 CB 1.280 14 residues pruned to eliminate duplicates Z: 11 13.155 1.990 0.296 0.749 0.900 0.700 N 1.435 11 residues pruned to eliminate duplicates Z: 11 11.039 2.132 0.254 0.608 0.800 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 13 12.786 2.153 0.308 0.607 0.833 0.667 N 1.421 13 residues pruned to eliminate duplicates Z: 10 12.162 1.971 0.426 0.615 1.000 0.889 CB 1.293 27 residues pruned to eliminate duplicates Z: 14 15.310 2.036 0.287 0.699 1.000 0.923 CB 1.352 15 residues pruned to eliminate duplicates Z: 16 17.287 1.996 0.284 0.785 1.000 0.733 CB 1.355 14 residues pruned to eliminate duplicates Z: 13 9.275 1.823 0.292 0.574 0.833 0.667 CB 1.270 11 residues pruned to eliminate duplicates Z: 8 6.189 1.946 0.091 0.762 0.857 0.429 CB 1.018 8 residues pruned to eliminate duplicates Z: 9 5.031 1.871 0.041 0.541 0.875 0.125 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 7.184 1.898 0.161 0.584 0.875 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 6 3.186 1.478 0.451 0.505 0.800 0.600 CB 0.826 Z: 6 3.058 1.525 0.156 0.615 0.800 0.600 CB 0.870 11 residues pruned to eliminate duplicates Z: 9 10.968 1.640 0.649 0.801 1.000 0.750 N 1.103 10 residues pruned to eliminate duplicates Z: 11 11.009 1.577 0.797 0.725 1.000 0.800 CB 1.003 9 residues pruned to eliminate duplicates Z: 11 11.368 1.436 0.685 0.861 1.000 0.900 N 1.092 11 residues pruned to eliminate duplicates Z: 15 6.784 1.592 0.294 0.592 0.786 0.500 N 1.026 15 residues pruned to eliminate duplicates Z: 9 3.026 1.753 0.195 0.183 0.750 0.125 CB 0.997 9 residues pruned to eliminate duplicates Z: 12 4.542 1.797 0.110 0.364 0.727 0.273 CB 1.093 Z: 14 13.931 1.858 0.474 0.597 0.923 0.615 CB 1.392 Z: 11 20.581 2.130 0.634 0.759 0.900 0.700 CA 1.650 26 residues pruned to eliminate duplicates Z: 10 18.313 2.103 0.604 0.770 0.889 0.667 CA 1.602 10 residues pruned to eliminate duplicates Z: 8 16.404 2.269 0.843 0.563 0.857 0.429 CB 1.626 8 residues pruned to eliminate duplicates Z: 14 12.409 2.185 0.570 0.467 0.692 0.538 N 1.499 8 residues pruned to eliminate duplicates Z: 8 15.738 1.855 1.303 0.628 1.000 0.571 CB 1.234 11 residues pruned to eliminate duplicates Z: 7 23.652 2.214 1.485 0.788 0.833 0.667 CA 1.635 7 residues pruned to eliminate duplicates Z: 9 6.085 2.093 0.235 0.290 0.750 0.375 CB 1.405 9 residues pruned to eliminate duplicates Z: 12 10.656 2.263 0.465 0.414 0.818 0.182 CB 1.297 12 residues pruned to eliminate duplicates Z: 14 9.352 2.271 0.558 0.381 0.692 0.154 CB 1.202 9 residues pruned to eliminate duplicates Z: 6 2.306 1.368 0.310 0.522 1.000 0.400 O 0.563 Z: 6 4.170 1.541 0.162 0.380 1.000 1.000 C 1.183 327 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 12 D: 6 E: 8 F: 7 G: 6 H: 6 I: 6 J: 6 K: 7 L: 10 M: 7 N: 11 O: 11 P: 6 Q: 6 R: 6 S: 8 T: 7 U: 10 V: 8 W: 10 X: 8 Y: 12 Z: 9 Z: 12 Z: 22 Z: 26 Z: 18 Z: 11 Z: 19 Z: 6 Z: 8 CC for partial structure against native data = 10.59 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.537, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.609, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.632, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6544 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1041 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.586 2.131 0.234 0.450 0.833 0.333 CB 1.488 B: 11 6.697 1.899 0.108 0.370 0.900 0.500 CB 1.285 C: 8 7.789 2.125 0.277 0.281 1.000 0.571 CB 1.390 D: 10 7.959 2.105 0.091 0.381 0.778 0.444 CB 1.686 5 residues pruned to eliminate duplicates E: 8 4.586 1.851 0.410 0.505 0.714 0.714 CB 0.926 F: 12 6.377 1.910 0.069 0.357 0.818 0.364 CB 1.343 12 residues pruned to eliminate duplicates G: 6 12.097 2.110 0.470 0.769 0.800 0.800 N 1.719 H: 10 11.158 2.231 0.401 0.617 0.778 0.667 CB 1.370 I: 6 2.485 1.940 -0.187 0.589 0.600 0.400 CB 1.078 J: 6 3.436 1.837 0.320 0.471 0.800 0.800 CB 0.816 K: 7 5.135 2.010 0.080 0.383 0.833 0.833 CB 1.312 L: 8 4.827 1.908 -0.292 0.839 0.857 0.571 CB 1.176 M: 9 8.656 2.222 0.261 0.759 0.875 0.500 CB 0.992 6 0.747 1.566 0.350 0.458 0.800 0.400 CB 0.206 ? N: 7 8.888 2.180 -0.124 0.838 1.000 0.667 CB 1.420 8 residues pruned to eliminate duplicates 6 0.492 1.703 1.098 0.294 0.400 0.400 N 0.194 ? O: 6 4.864 1.739 0.303 0.442 1.000 0.600 CB 1.019 P: 6 3.844 2.056 0.252 0.392 0.600 0.400 CB 1.247 Q: 6 4.052 2.004 0.410 0.736 0.600 0.600 CB 0.865 R: 15 7.993 1.905 0.517 0.285 0.857 0.500 CB 1.098 12 residues pruned to eliminate duplicates S: 10 7.385 1.858 0.248 0.363 0.889 0.667 N 1.384 10 residues pruned to eliminate duplicates T: 10 7.944 2.012 0.227 0.588 0.778 0.556 CB 1.267 8 residues pruned to eliminate duplicates U: 6 6.663 1.860 0.211 0.486 1.000 0.400 CB 1.341 V: 8 4.661 1.684 0.198 0.537 0.857 0.714 CB 0.983 W: 6 2.222 1.732 -0.087 0.100 0.800 0.800 O 1.308 6 residues pruned to eliminate duplicates X: 8 3.227 1.862 -0.202 0.448 0.857 0.286 CB 1.010 Y: 6 5.391 1.670 0.049 0.755 1.000 0.600 CB 1.097 Z: 14 14.785 1.984 0.190 0.685 1.000 0.769 CB 1.466 Z: 11 5.218 1.768 0.161 0.412 0.800 0.400 N 1.102 11 residues pruned to eliminate duplicates Z: 9 2.706 1.709 0.656 0.277 0.625 0.250 CB 0.696 Z: 7 7.269 1.718 0.870 0.855 0.833 0.500 N 0.818 Z: 6 6.332 1.970 0.033 0.592 1.000 0.600 CA 1.275 6 residues pruned to eliminate duplicates Z: 8 5.374 1.590 0.511 0.397 0.857 0.571 N 1.099 Z: 9 7.166 1.907 0.306 0.366 0.875 0.625 CB 1.341 Z: 7 4.302 1.711 0.295 0.465 0.833 0.333 N 0.986 Z: 7 10.401 1.858 1.362 0.354 0.833 0.333 CA 1.359 Z: 15 5.603 1.661 0.336 0.290 0.714 0.286 CB 1.196 7 residues pruned to eliminate duplicates Z: 9 6.052 1.774 0.197 0.477 1.000 0.750 N 1.031 Z: 7 8.484 1.813 0.078 0.825 1.000 0.833 O 1.338 Z: 6 4.614 1.847 -0.242 0.796 1.000 0.600 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 3.379 1.584 0.300 0.648 0.600 0.600 CB 1.065 Z: 12 3.586 1.696 0.563 0.242 0.545 0.273 CB 1.008 Z: 6 2.390 1.338 0.275 0.467 0.600 0.400 N 1.080 Z: 7 10.688 2.073 0.101 0.803 1.000 1.000 CB 1.467 7 residues pruned to eliminate duplicates 6 1.379 1.718 0.116 0.298 0.600 0.400 N 0.672 ? Z: 15 16.279 2.023 0.292 0.687 1.000 0.643 CB 1.402 20 residues pruned to eliminate duplicates Z: 6 2.904 1.599 0.406 0.466 0.800 0.600 N 0.748 Z: 8 5.942 2.066 -0.132 0.673 0.857 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 6 3.544 1.886 0.550 0.314 0.600 0.400 O 1.110 Z: 6 3.598 1.758 0.273 0.868 1.000 0.800 CB 0.525 Z: 6 7.879 2.250 0.234 0.283 0.800 0.600 N 2.027 14 residues pruned to eliminate duplicates Z: 7 3.475 1.620 0.151 0.289 0.667 0.333 CB 1.447 Z: 6 4.960 1.765 -0.063 0.760 1.000 0.600 CB 1.064 Z: 9 7.117 1.901 0.330 0.374 0.750 0.375 N 1.519 7 residues pruned to eliminate duplicates Z: 8 3.022 1.426 0.467 0.206 0.714 0.714 O 1.082 7 residues pruned to eliminate duplicates Z: 6 9.202 2.395 0.300 0.736 0.800 0.600 CB 1.337 Z: 8 5.959 2.241 0.648 0.732 0.857 0.857 CB 0.577 8 residues pruned to eliminate duplicates Z: 7 3.850 1.850 0.137 0.704 0.833 0.333 CB 0.745 Z: 6 4.908 1.821 0.152 0.698 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates 6 1.176 1.614 0.165 0.425 0.600 0.400 CB 0.504 ? Z: 8 3.036 1.576 0.295 0.354 0.571 0.429 N 1.152 7 residues pruned to eliminate duplicates Z: 9 12.922 2.007 0.328 0.727 1.000 0.750 N 1.397 7 residues pruned to eliminate duplicates Z: 6 2.917 1.448 0.408 0.378 0.800 0.400 CB 0.911 6 1.043 1.565 0.607 0.395 0.400 0.400 CB 0.518 ? Z: 6 5.165 1.856 0.182 0.417 1.000 0.800 CB 1.148 Z: 6 2.654 1.294 0.782 0.371 0.600 0.400 CB 0.984 Z: 6 5.233 1.473 0.302 0.524 1.000 0.800 C 1.192 Z: 7 4.684 1.554 0.124 0.521 0.833 0.500 N 1.288 6 residues pruned to eliminate duplicates Z: 6 5.838 1.498 0.924 0.449 0.800 0.600 N 1.194 Z: 7 6.735 1.725 0.418 0.605 1.000 0.667 CB 1.017 Z: 7 3.696 1.511 0.632 0.354 0.667 0.333 CB 1.075 Z: 7 4.265 1.786 0.189 0.817 0.833 0.667 CB 0.747 Z: 6 2.895 1.774 0.203 0.500 0.800 0.600 CB 0.758 Z: 8 7.408 2.040 0.109 0.489 0.857 0.429 CB 1.461 8 residues pruned to eliminate duplicates Z: 6 2.367 1.612 -0.048 0.781 1.000 0.400 CB 0.538 5 residues pruned to eliminate duplicates Z: 7 2.995 1.648 0.229 0.248 0.667 0.667 O 1.211 Z: 6 2.729 1.519 0.156 0.537 0.600 0.400 CB 1.117 Z: 7 4.499 1.397 0.577 0.773 0.833 0.500 CB 0.785 Z: 7 7.296 1.483 0.583 0.826 0.833 0.833 N 1.149 Z: 11 5.860 1.665 0.365 0.560 0.700 0.600 N 1.099 Z: 6 7.631 1.687 0.393 0.595 1.000 0.600 N 1.326 Z: 13 2.694 1.612 -0.032 0.199 0.833 0.417 CB 0.856 13 residues pruned to eliminate duplicates Z: 8 3.184 1.535 0.228 0.472 0.857 0.429 CB 0.766 4 residues pruned to eliminate duplicates Z: 6 2.253 1.129 0.176 0.780 1.000 0.600 CB 0.593 Z: 8 9.204 1.948 0.398 0.448 0.857 0.571 N 1.573 Z: 6 5.872 1.715 0.543 0.782 0.800 0.600 CB 0.967 6 residues pruned to eliminate duplicates Z: 12 4.347 1.543 0.311 0.354 0.818 0.545 CB 0.927 Z: 6 5.104 1.591 0.359 0.508 0.800 0.600 CB 1.309 Z: 8 5.357 1.944 0.352 0.430 0.714 0.571 CB 1.161 9 residues pruned to eliminate duplicates 7 1.941 1.378 0.356 0.724 0.833 0.667 CB 0.416 ? Z: 6 6.112 1.602 0.211 0.800 1.000 0.800 CB 1.084 Z: 9 2.134 1.581 0.215 0.296 0.750 0.625 CB 0.658 Z: 8 4.519 2.124 0.107 0.191 0.714 0.571 CB 1.473 Z: 13 4.285 1.807 0.279 0.409 0.750 0.500 CB 0.785 Z: 7 4.557 1.720 0.049 0.832 1.000 0.667 CB 0.774 7 residues pruned to eliminate duplicates Z: 6 2.709 1.577 0.614 0.466 0.600 0.600 O 0.821 Z: 7 3.191 1.174 0.354 0.478 0.833 0.333 C 1.005 Z: 11 8.275 1.870 0.164 0.542 1.000 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 2.879 1.345 0.986 0.298 0.600 0.600 N 1.006 Z: 13 2.698 1.390 0.438 0.149 0.750 0.333 N 0.801 Z: 6 3.011 1.307 0.125 0.708 0.800 0.600 O 0.948 Z: 6 2.471 1.205 0.517 0.715 0.600 0.400 N 0.829 Z: 8 6.684 1.957 0.053 0.542 0.857 0.429 O 1.372 Z: 10 7.280 1.922 0.117 0.470 0.889 0.333 CB 1.311 19 residues pruned to eliminate duplicates Z: 11 5.251 1.839 0.065 0.415 0.700 0.400 CB 1.324 5 residues pruned to eliminate duplicates Z: 6 2.326 1.389 -0.083 0.457 0.800 0.800 CB 1.066 Z: 8 3.226 1.449 0.193 0.244 1.000 0.429 CB 0.948 6 0.813 1.659 0.489 0.330 0.400 0.400 CB 0.443 ? 6 1.681 1.474 0.385 0.340 0.800 0.800 CB 0.548 ? Z: 7 5.298 1.594 0.367 0.488 0.833 0.667 O 1.206 Z: 10 7.167 1.581 0.379 0.583 0.778 0.444 C 1.301 Z: 6 8.763 1.693 0.554 0.611 1.000 0.800 O 1.340 Z: 7 4.928 1.555 0.560 0.536 0.833 0.500 CB 0.961 6 1.733 1.637 0.219 0.396 0.600 0.400 CB 0.722 ? Z: 9 2.664 1.576 0.260 0.241 0.625 0.250 CB 1.025 5 residues pruned to eliminate duplicates Z: 7 5.413 1.693 0.692 0.453 0.667 0.500 CA 1.214 Z: 8 3.501 1.564 0.121 0.206 0.857 0.429 CB 1.245 Z: 6 3.091 1.400 0.850 0.289 0.600 0.400 CB 1.128 Z: 6 3.569 1.447 0.612 0.478 0.800 0.600 CB 0.874 Z: 9 2.662 1.467 0.363 0.229 0.625 0.500 CB 1.034 Z: 6 3.598 1.956 -0.130 0.421 0.800 0.800 CB 1.284 6 1.980 1.341 0.272 0.257 0.800 0.400 O 0.857 ? Z: 7 4.489 1.232 0.634 0.802 0.833 0.667 C 0.839 Z: 7 3.637 1.450 1.084 0.232 0.667 0.167 N 1.007 Z: 10 5.692 1.491 0.307 0.649 0.889 0.444 CB 0.953 Z: 6 3.262 1.587 -0.006 0.809 0.800 0.800 CB 0.883 6 residues pruned to eliminate duplicates 6 1.466 1.635 -0.037 0.408 0.800 0.600 CB 0.573 ? Z: 8 2.136 1.617 -0.108 0.325 0.571 0.429 CB 1.187 Z: 9 5.196 1.701 0.270 0.410 0.750 0.125 CB 1.246 Z: 8 2.322 1.578 0.875 0.114 0.571 0.429 CB 0.845 8 1.665 1.385 0.215 0.267 0.571 0.429 N 0.853 ? Z: 8 2.481 1.163 0.518 0.380 0.714 0.286 CB 0.844 Z: 7 2.476 1.163 0.381 0.411 0.833 0.333 CB 0.829 Z: 6 3.506 1.609 0.460 0.413 0.600 0.200 N 1.219 Z: 10 5.467 2.023 0.126 0.326 0.778 0.444 CB 1.245 10 residues pruned to eliminate duplicates Z: 8 2.471 1.357 0.504 0.311 0.571 0.429 CA 0.987 Z: 12 14.882 1.850 0.657 0.741 0.909 0.727 N 1.297 Z: 7 2.750 1.166 0.548 0.485 0.667 0.500 N 0.948 Z: 6 4.264 1.478 0.499 0.722 1.000 0.600 N 0.704 Z: 7 3.836 1.609 0.562 0.318 0.667 0.333 N 1.142 Z: 6 3.813 1.747 0.418 0.448 0.800 0.800 CB 0.907 Z: 6 2.196 1.506 0.484 0.327 0.800 0.600 N 0.664 Z: 6 3.476 1.734 0.341 0.555 0.800 0.400 CB 0.792 Z: 10 5.701 1.484 1.001 0.260 0.889 0.444 N 0.946 Z: 9 5.000 1.403 0.433 0.428 0.875 0.625 O 1.083 6 residues pruned to eliminate duplicates Z: 14 6.444 1.670 0.461 0.265 0.846 0.538 N 1.131 7 1.673 1.074 0.730 0.326 0.667 0.333 CB 0.667 ? Z: 10 6.156 1.596 0.264 0.483 1.000 0.889 CB 1.034 5 residues pruned to eliminate duplicates Z: 13 3.270 1.583 0.242 0.219 0.667 0.250 O 1.002 7 1.878 1.442 0.536 0.406 0.500 0.500 N 0.764 ? Z: 10 2.614 1.360 0.129 0.325 0.778 0.333 CB 0.885 Z: 6 2.755 1.437 0.046 0.359 0.800 0.600 N 1.193 Z: 7 2.112 1.225 0.371 0.334 0.667 0.667 N 0.924 Z: 11 2.241 1.536 0.269 0.203 0.500 0.100 CB 1.035 6 1.548 1.202 0.325 0.100 1.000 0.600 CA 0.724 ? Z: 7 2.148 1.427 0.380 0.237 0.667 0.667 N 0.906 Z: 7 3.544 1.227 0.676 0.572 0.833 0.833 CB 0.787 Z: 6 3.621 1.328 0.931 0.358 0.800 0.400 CB 0.920 Z: 7 4.471 1.409 0.683 0.353 0.833 0.333 N 1.083 6 0.860 1.150 -0.065 0.353 0.600 0.400 CB 0.699 ? Z: 6 2.543 1.197 0.101 0.531 1.000 0.600 C 0.837 6 residues pruned to eliminate duplicates Z: 6 3.446 1.224 0.425 0.403 1.000 0.600 O 0.978 Z: 6 7.136 1.494 0.494 0.638 1.000 0.800 O 1.257 Z: 7 3.691 1.775 -0.107 0.412 1.000 0.667 CB 1.043 7 residues pruned to eliminate duplicates Z: 9 2.485 1.220 0.455 0.187 0.875 0.625 CB 0.823 Z: 6 3.363 1.429 0.376 0.308 1.000 0.400 CB 0.946 6 1.887 1.400 0.043 0.478 1.000 0.800 N 0.591 ? 6 1.808 1.412 0.792 0.284 0.600 0.400 CB 0.679 ? Z: 9 5.977 1.760 0.526 0.412 0.750 0.750 CB 1.150 11 residues pruned to eliminate duplicates 7 1.551 1.280 0.309 0.324 0.667 0.333 N 0.688 ? 6 1.787 1.215 0.433 0.393 0.800 0.400 CB 0.642 ? Z: 7 2.177 1.286 0.271 0.417 0.833 0.667 CB 0.712 6 1.242 0.984 0.678 0.408 0.800 0.400 N 0.463 ? Z: 9 3.624 1.318 0.678 0.330 0.750 0.250 CB 0.931 Z: 7 3.439 1.279 0.612 0.474 0.833 0.500 CB 0.839 Z: 8 3.121 1.448 0.435 0.429 0.714 0.429 N 0.856 Z: 7 2.934 1.837 0.324 0.396 0.833 0.500 CB 0.660 Z: 7 2.341 1.151 0.877 0.424 0.667 0.500 N 0.718 Z: 13 12.568 1.889 0.824 0.362 0.833 0.417 N 1.466 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.604 1.561 0.115 0.451 1.000 0.400 N 1.243 12 residues pruned to eliminate duplicates Z: 7 3.430 1.758 0.151 0.445 0.833 0.333 CB 0.878 7 residues pruned to eliminate duplicates Z: 11 5.272 1.824 -0.069 0.570 0.900 0.600 CB 1.020 10 residues pruned to eliminate duplicates Z: 7 2.504 1.638 0.113 0.361 0.667 0.500 N 0.976 Z: 6 3.123 1.358 0.520 0.318 0.800 0.200 CB 1.033 Z: 6 3.646 1.442 0.452 0.348 0.800 0.600 N 1.147 Z: 6 8.323 1.713 0.351 0.853 1.000 0.800 CB 1.189 7 residues pruned to eliminate duplicates Z: 6 6.806 1.753 0.276 0.815 0.800 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 6 3.944 1.622 0.535 0.338 0.800 0.400 N 1.057 6 residues pruned to eliminate duplicates Z: 8 8.971 1.743 0.797 0.378 0.857 0.286 CB 1.439 15 residues pruned to eliminate duplicates 6 1.898 1.012 0.597 0.412 1.000 0.600 CA 0.576 ? Z: 7 4.966 1.832 -0.057 0.325 1.000 0.167 N 1.423 7 residues pruned to eliminate duplicates Z: 8 6.398 2.173 0.133 0.181 0.857 0.429 N 1.683 8 residues pruned to eliminate duplicates Z: 9 5.672 1.935 0.110 0.241 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 8 3.734 1.332 0.381 0.699 1.000 0.571 N 0.640 Z: 6 4.271 1.444 0.307 0.865 1.000 1.000 CB 0.742 6 residues pruned to eliminate duplicates Z: 13 6.145 1.863 0.180 0.354 0.833 0.417 N 1.134 18 residues pruned to eliminate duplicates Z: 6 3.230 1.644 0.101 0.373 0.800 0.400 N 1.143 6 residues pruned to eliminate duplicates Z: 7 2.689 1.642 0.225 0.196 0.833 0.500 N 0.942 8 residues pruned to eliminate duplicates Z: 9 4.443 1.507 0.181 0.349 1.000 0.250 CB 1.040 10 residues pruned to eliminate duplicates Z: 6 3.663 1.265 0.602 0.527 0.800 0.200 O 0.984 6 residues pruned to eliminate duplicates Z: 11 6.443 1.653 0.320 0.294 1.000 0.500 N 1.176 11 residues pruned to eliminate duplicates Z: 7 5.315 1.919 0.197 0.350 1.000 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 6 2.180 1.393 0.659 0.290 0.600 0.600 O 0.890 6 residues pruned to eliminate duplicates 6 1.432 1.516 0.158 0.259 0.800 0.400 CB 0.601 ? Z: 9 4.907 1.616 0.489 0.375 0.875 0.625 N 0.942 Z: 7 8.439 1.492 0.732 0.829 1.000 0.833 N 1.003 Z: 6 5.200 1.579 0.587 0.788 1.000 0.800 N 0.720 6 residues pruned to eliminate duplicates Z: 6 12.421 2.331 0.475 0.565 1.000 0.600 CB 1.517 Z: 6 2.021 1.688 0.110 0.391 0.800 0.600 CB 0.677 6 residues pruned to eliminate duplicates Z: 6 9.571 2.132 0.440 0.657 1.000 0.400 CA 1.204 12 residues pruned to eliminate duplicates Z: 7 9.354 1.591 0.774 0.747 1.000 0.667 N 1.085 6 residues pruned to eliminate duplicates Z: 6 9.437 1.581 0.513 0.774 1.000 0.600 O 1.386 6 residues pruned to eliminate duplicates Z: 8 5.013 1.700 0.187 0.579 0.857 0.714 CB 1.015 8 residues pruned to eliminate duplicates Z: 11 4.624 1.511 0.119 0.546 0.800 0.500 CB 1.033 11 residues pruned to eliminate duplicates Z: 8 3.080 1.359 0.790 0.748 1.000 0.571 CB 0.383 7 residues pruned to eliminate duplicates Z: 7 9.622 1.618 0.954 0.799 1.000 0.667 CB 0.957 6 residues pruned to eliminate duplicates Z: 6 5.935 1.604 0.940 0.754 0.800 0.600 N 0.850 8 residues pruned to eliminate duplicates Z: 8 7.720 1.907 0.147 0.488 0.857 0.571 CB 1.574 Z: 7 7.435 1.918 0.422 0.464 0.833 0.667 N 1.387 7 residues pruned to eliminate duplicates Z: 6 2.763 2.082 0.681 0.218 0.600 0.400 CB 0.820 6 residues pruned to eliminate duplicates Z: 7 6.189 1.990 0.593 0.322 0.667 0.333 N 1.454 7 residues pruned to eliminate duplicates Z: 12 12.598 1.943 0.378 0.548 0.909 0.545 CB 1.488 18 residues pruned to eliminate duplicates Z: 8 7.763 1.964 0.225 0.746 0.714 0.714 CB 1.370 8 residues pruned to eliminate duplicates Z: 11 9.255 1.942 0.325 0.516 0.900 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 11 13.752 2.017 0.323 0.630 1.000 0.900 CB 1.443 11 residues pruned to eliminate duplicates Z: 9 13.384 2.035 0.611 0.653 1.000 0.875 CB 1.252 9 residues pruned to eliminate duplicates Z: 9 10.264 2.095 0.161 0.560 1.000 0.750 CB 1.407 9 residues pruned to eliminate duplicates Z: 13 9.659 1.974 0.297 0.516 0.917 0.667 CB 1.170 13 residues pruned to eliminate duplicates Z: 10 11.101 2.105 0.310 0.547 0.889 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 7 5.161 2.006 0.373 0.174 0.833 0.333 CB 1.363 6 residues pruned to eliminate duplicates Z: 7 8.953 1.893 0.493 0.401 1.000 0.333 N 1.435 8 residues pruned to eliminate duplicates Z: 7 8.047 1.698 1.361 0.505 0.833 0.167 N 0.978 7 residues pruned to eliminate duplicates Z: 6 3.699 1.622 0.118 0.819 1.000 0.600 CB 0.692 6 residues pruned to eliminate duplicates Z: 9 10.557 1.802 0.528 0.760 0.875 0.500 CB 1.230 14 residues pruned to eliminate duplicates Z: 9 12.601 1.812 0.719 0.685 1.000 0.375 N 1.207 9 residues pruned to eliminate duplicates Z: 9 9.647 1.799 0.370 0.719 1.000 0.625 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 8.974 2.112 0.793 0.731 0.833 0.500 CB 0.943 8 residues pruned to eliminate duplicates Z: 8 6.154 1.909 0.036 0.831 0.857 0.857 CB 1.031 8 residues pruned to eliminate duplicates Z: 10 8.695 1.840 0.836 0.559 0.778 0.556 CB 1.042 9 residues pruned to eliminate duplicates Z: 10 12.655 1.792 0.707 0.811 1.000 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 9 15.177 1.919 0.619 0.779 1.000 0.625 CB 1.350 9 residues pruned to eliminate duplicates Z: 8 6.795 1.730 0.263 0.721 1.000 0.714 N 0.963 Z: 6 4.509 1.702 -0.148 0.803 1.000 0.400 N 1.068 6 residues pruned to eliminate duplicates Z: 7 5.945 1.766 0.182 0.724 0.833 0.667 N 1.140 7 residues pruned to eliminate duplicates Z: 6 7.107 1.933 0.120 0.837 1.000 1.000 N 1.098 6 residues pruned to eliminate duplicates Z: 8 8.029 1.799 0.094 0.752 1.000 0.714 N 1.231 8 residues pruned to eliminate duplicates Z: 7 6.647 1.769 0.428 0.609 0.833 0.667 CB 1.162 7 residues pruned to eliminate duplicates Z: 9 16.788 2.259 0.348 0.681 1.000 0.500 N 1.651 10 residues pruned to eliminate duplicates Z: 9 12.803 2.318 0.226 0.650 0.875 0.500 CB 1.583 9 residues pruned to eliminate duplicates Z: 12 9.582 2.156 0.305 0.461 0.909 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 11 16.302 2.264 0.585 0.471 1.000 0.600 CB 1.479 9 residues pruned to eliminate duplicates Z: 11 17.565 2.129 0.412 0.712 0.900 0.600 CB 1.694 11 residues pruned to eliminate duplicates Z: 8 7.301 2.354 0.716 0.488 0.714 0.286 N 0.968 8 residues pruned to eliminate duplicates Z: 11 14.643 2.142 0.858 0.429 0.900 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 14 15.728 2.111 0.549 0.487 0.923 0.462 CB 1.463 14 residues pruned to eliminate duplicates Z: 11 17.354 2.199 0.751 0.623 0.800 0.500 CB 1.586 11 residues pruned to eliminate duplicates Z: 12 14.467 2.111 1.042 0.397 0.727 0.545 CB 1.550 12 residues pruned to eliminate duplicates Z: 13 8.951 1.802 0.243 0.482 0.833 0.333 O 1.410 11 residues pruned to eliminate duplicates Z: 7 4.328 1.739 -0.079 0.479 0.833 0.333 O 1.353 7 residues pruned to eliminate duplicates Z: 6 5.590 1.755 -0.092 0.571 1.000 0.600 O 1.465 6 residues pruned to eliminate duplicates Z: 8 4.568 1.866 0.143 0.229 0.714 0.429 N 1.554 Z: 8 7.290 1.814 0.416 0.467 0.857 0.286 CB 1.293 16 residues pruned to eliminate duplicates Z: 12 8.544 2.081 0.506 0.271 0.727 0.273 N 1.467 12 residues pruned to eliminate duplicates Z: 13 10.594 2.040 0.635 0.315 0.833 0.500 CB 1.349 13 residues pruned to eliminate duplicates Z: 8 5.752 1.932 0.612 0.332 0.714 0.286 N 1.175 8 residues pruned to eliminate duplicates Z: 10 10.399 2.260 0.427 0.365 0.778 0.222 N 1.598 12 residues pruned to eliminate duplicates Z: 6 3.462 1.679 0.847 0.245 0.800 0.400 CB 0.837 Z: 13 6.755 1.735 0.106 0.766 0.917 0.667 CB 0.875 Z: 8 4.695 1.947 0.151 0.666 0.714 0.429 CB 0.951 8 residues pruned to eliminate duplicates Z: 10 8.317 1.828 0.475 0.487 0.778 0.222 CB 1.340 25 residues pruned to eliminate duplicates Z: 8 6.248 1.948 0.189 0.708 0.714 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 13 5.953 1.733 0.125 0.456 0.917 0.333 N 1.006 4 residues pruned to eliminate duplicates Z: 8 6.393 1.748 0.678 0.854 1.000 0.857 CB 0.608 8 residues pruned to eliminate duplicates Z: 13 8.146 1.809 0.546 0.644 0.667 0.500 CB 1.102 13 residues pruned to eliminate duplicates Z: 6 6.744 1.661 0.815 0.840 1.000 0.800 CB 0.746 6 residues pruned to eliminate duplicates Z: 11 6.226 1.624 0.642 0.558 0.600 0.500 CB 1.163 11 residues pruned to eliminate duplicates Z: 9 5.764 1.828 0.202 0.614 0.750 0.500 CB 1.111 Z: 15 8.686 1.771 0.064 0.773 0.929 0.643 CB 1.042 25 residues pruned to eliminate duplicates Z: 15 8.867 1.836 0.071 0.743 0.929 0.429 CB 1.044 15 residues pruned to eliminate duplicates Z: 8 9.204 1.993 0.521 0.651 0.857 0.714 N 1.164 Z: 6 4.795 2.108 0.175 0.531 0.600 0.600 CB 1.399 Z: 6 7.624 2.000 0.348 0.635 1.000 0.800 N 1.115 6 residues pruned to eliminate duplicates Z: 14 9.609 1.873 0.322 0.806 1.000 0.769 CB 0.824 20 residues pruned to eliminate duplicates Z: 8 4.846 1.772 0.801 0.649 0.571 0.429 CB 0.874 Z: 7 2.591 1.622 -0.061 0.626 0.667 0.667 CB 0.925 Z: 14 12.188 1.787 0.291 0.698 0.923 0.769 CB 1.325 7 residues pruned to eliminate duplicates Z: 6 4.028 1.422 0.267 0.611 0.800 0.600 O 1.125 6 residues pruned to eliminate duplicates Z: 13 3.538 1.939 0.445 0.239 0.583 0.417 N 0.846 13 residues pruned to eliminate duplicates Z: 16 5.726 1.667 0.262 0.330 0.800 0.333 N 1.059 11 residues pruned to eliminate duplicates Z: 12 10.578 1.697 0.306 0.750 0.909 0.636 N 1.267 18 residues pruned to eliminate duplicates Z: 8 8.097 2.210 0.180 0.640 0.714 0.286 CB 1.442 20 residues pruned to eliminate duplicates Z: 6 6.111 1.955 0.503 0.805 0.800 0.600 N 0.891 6 residues pruned to eliminate duplicates Z: 6 12.753 2.379 0.436 0.562 1.000 0.800 N 1.573 8 residues pruned to eliminate duplicates Z: 8 16.905 2.328 0.340 0.657 1.000 0.857 CB 1.770 6 residues pruned to eliminate duplicates Z: 9 13.723 2.030 0.211 0.784 1.000 0.750 N 1.537 8 residues pruned to eliminate duplicates Z: 9 12.805 1.973 0.521 0.667 0.875 0.625 N 1.478 9 residues pruned to eliminate duplicates Z: 11 6.488 2.024 -0.018 0.301 0.800 0.200 O 1.611 11 residues pruned to eliminate duplicates Z: 11 17.014 2.248 0.475 0.538 0.900 0.500 CB 1.737 8 residues pruned to eliminate duplicates Z: 9 17.705 2.117 0.515 0.734 1.000 1.000 CB 1.583 9 residues pruned to eliminate duplicates Z: 6 4.164 1.662 0.587 0.520 0.800 0.400 CB 0.865 6 residues pruned to eliminate duplicates Z: 11 10.984 2.059 0.568 0.500 0.900 0.200 N 1.196 11 residues pruned to eliminate duplicates Z: 7 7.601 1.822 0.254 0.702 1.000 0.833 N 1.130 Z: 6 5.200 1.896 0.091 0.804 0.800 0.800 CB 1.078 7 residues pruned to eliminate duplicates Z: 9 8.298 2.096 -0.180 0.797 1.000 0.750 N 1.317 15 residues pruned to eliminate duplicates Z: 10 5.485 1.899 -0.004 0.735 0.889 0.778 N 0.881 10 residues pruned to eliminate duplicates Z: 12 11.043 1.993 0.334 0.701 0.909 0.727 CB 1.148 19 residues pruned to eliminate duplicates Z: 11 11.194 1.849 0.509 0.793 1.000 0.700 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 3.203 1.951 -0.056 0.537 0.714 0.429 CB 0.887 8 residues pruned to eliminate duplicates Z: 14 7.767 1.856 0.518 0.478 0.769 0.385 CB 1.016 14 residues pruned to eliminate duplicates Z: 11 8.165 1.989 0.270 0.683 0.900 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 6 9.608 2.022 0.602 0.453 1.000 0.800 N 1.392 6 residues pruned to eliminate duplicates Z: 10 9.325 2.061 0.377 0.570 0.889 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 15 8.150 1.854 0.490 0.605 0.714 0.571 CB 0.999 13 residues pruned to eliminate duplicates Z: 7 9.231 1.887 0.267 0.599 1.000 0.333 CB 1.434 8 residues pruned to eliminate duplicates Z: 7 7.592 1.779 0.299 0.596 1.000 0.167 CB 1.223 7 residues pruned to eliminate duplicates Z: 11 13.474 1.862 0.718 0.533 1.000 0.400 CB 1.289 11 residues pruned to eliminate duplicates Z: 8 3.190 1.887 0.147 0.521 0.429 0.143 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 9.055 1.924 0.665 0.541 0.833 0.000 CB 1.330 10 residues pruned to eliminate duplicates Z: 6 4.521 1.613 0.405 0.561 0.800 0.800 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 4.429 1.687 0.607 0.336 1.000 0.429 CB 0.738 8 residues pruned to eliminate duplicates Z: 11 11.642 1.635 0.682 0.700 1.000 0.700 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 6.167 1.545 0.477 0.612 0.778 0.667 CB 1.042 10 residues pruned to eliminate duplicates Z: 10 4.276 1.592 0.442 0.332 0.889 0.556 N 0.839 10 residues pruned to eliminate duplicates Z: 9 9.539 1.641 0.773 0.610 0.875 0.750 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 9.925 1.660 0.741 0.761 0.900 0.700 CB 0.957 11 residues pruned to eliminate duplicates Z: 8 5.731 2.161 0.445 0.294 0.714 0.571 CB 1.223 Z: 14 20.238 2.021 0.570 0.695 0.923 0.692 CB 1.604 14 residues pruned to eliminate duplicates Z: 11 16.955 2.182 0.461 0.774 0.900 0.800 CB 1.467 11 residues pruned to eliminate duplicates Z: 19 10.488 1.963 0.717 0.358 0.667 0.167 N 1.283 20 residues pruned to eliminate duplicates Z: 10 12.661 2.033 0.522 0.641 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 16.411 2.112 0.802 0.685 0.778 0.444 N 1.559 10 residues pruned to eliminate duplicates Z: 10 12.965 2.181 1.243 0.716 0.556 0.222 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 10.788 2.199 1.058 0.441 0.889 0.556 CB 0.950 10 residues pruned to eliminate duplicates Z: 6 4.660 2.265 0.210 0.269 0.800 0.000 CB 1.237 6 residues pruned to eliminate duplicates Z: 15 10.615 2.034 0.626 0.439 0.857 0.214 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 2.704 1.602 0.561 0.153 0.800 0.200 CB 0.926 6 residues pruned to eliminate duplicates Z: 8 9.331 1.930 0.471 0.395 0.857 0.286 CB 1.619 9 residues pruned to eliminate duplicates Z: 7 5.390 1.716 0.679 0.348 0.833 0.500 CB 1.080 8 residues pruned to eliminate duplicates 318 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 10 F: 8 G: 10 H: 6 I: 9 J: 7 K: 7 L: 6 M: 8 N: 8 O: 12 P: 9 Q: 7 R: 6 S: 7 T: 8 U: 10 V: 7 W: 9 X: 8 Y: 11 Z: 8 Z: 11 Z: 18 Z: 19 Z: 18 Z: 12 Z: 19 Z: 8 Z: 7 CC for partial structure against native data = 8.93 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.532, Connect. = 0.600 for dens.mod. cycle 1 = 0.300, Contrast = 0.605, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.613, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.692 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.699 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6450 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1026 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 19.732 2.532 0.712 0.598 0.875 0.625 CB 1.675 B: 10 18.391 2.301 0.606 0.654 1.000 0.222 CB 1.439 10 residues pruned to eliminate duplicates C: 10 5.060 1.895 0.023 0.355 1.000 0.556 N 1.017 D: 11 6.317 1.896 0.113 0.380 0.900 0.600 N 1.195 10 residues pruned to eliminate duplicates E: 9 3.705 1.810 0.128 0.288 0.750 0.375 CA 1.086 F: 10 5.251 1.874 0.356 0.218 0.778 0.444 CB 1.233 G: 11 9.010 2.025 0.141 0.457 1.000 0.600 CB 1.288 11 residues pruned to eliminate duplicates H: 9 13.071 2.013 0.492 0.812 1.000 0.750 CB 1.173 I: 6 10.199 1.997 0.819 0.527 0.800 0.400 CA 1.529 J: 11 7.045 1.952 0.416 0.335 0.700 0.400 CB 1.379 K: 6 6.302 2.052 0.093 0.463 0.800 0.600 CB 1.632 L: 7 2.989 1.691 -0.247 0.453 0.833 0.667 CB 1.206 M: 9 11.194 2.110 0.259 0.755 1.000 0.375 CB 1.187 N: 9 5.567 1.603 0.645 0.676 0.875 0.500 CB 0.725 O: 7 6.877 2.078 0.029 0.816 1.000 0.667 CB 0.998 P: 6 4.156 1.624 0.137 0.524 1.000 0.600 CB 0.983 6 residues pruned to eliminate duplicates Q: 8 10.575 2.048 0.501 0.718 0.714 0.714 N 1.494 R: 8 4.666 1.735 0.155 0.417 0.857 0.286 N 1.120 6 residues pruned to eliminate duplicates S: 10 6.666 2.104 -0.008 0.667 1.000 0.889 CB 0.912 7 residues pruned to eliminate duplicates T: 7 9.271 1.835 0.359 0.852 1.000 0.833 N 1.123 U: 7 4.619 1.813 0.495 0.410 0.667 0.667 CB 1.147 V: 13 12.873 2.078 0.561 0.756 0.917 0.667 CB 0.995 W: 9 3.816 1.743 0.385 0.219 0.750 0.375 CB 1.036 9 residues pruned to eliminate duplicates X: 7 2.739 1.693 0.494 0.248 0.500 0.500 N 1.182 Y: 6 6.561 1.823 0.239 0.813 0.800 0.800 CB 1.237 Z: 8 8.114 1.915 0.509 0.464 0.714 0.571 N 1.542 7 residues pruned to eliminate duplicates Z: 6 4.847 1.762 0.718 0.345 0.800 0.400 CB 1.059 Z: 6 3.047 1.870 -0.008 0.384 0.800 0.200 CB 1.039 6 1.585 1.543 1.057 0.285 0.400 0.400 O 0.712 ? Z: 14 7.482 1.641 0.502 0.406 0.846 0.538 CB 1.098 Z: 6 6.383 2.068 -0.183 0.810 1.000 1.000 CB 1.289 9 residues pruned to eliminate duplicates Z: 6 2.532 1.376 0.024 0.790 0.600 0.600 N 1.038 Z: 6 6.577 1.737 0.149 0.636 1.000 0.600 O 1.297 Z: 10 7.219 1.841 0.152 0.606 0.889 0.556 CB 1.154 Z: 6 7.212 1.791 -0.036 0.796 1.000 0.800 N 1.441 Z: 7 3.834 1.886 0.154 0.275 0.833 0.500 CB 1.113 7 residues pruned to eliminate duplicates Z: 13 4.200 1.702 0.349 0.211 0.667 0.333 CB 1.115 13 residues pruned to eliminate duplicates Z: 9 3.372 1.697 0.601 0.689 1.000 0.875 CB 0.369 Z: 7 11.747 2.042 0.293 0.812 1.000 0.833 CB 1.384 7 residues pruned to eliminate duplicates Z: 12 7.999 1.756 0.162 0.744 0.818 0.727 CB 1.162 15 residues pruned to eliminate duplicates Z: 6 4.311 1.880 0.584 0.548 0.800 0.600 N 0.772 Z: 7 8.239 1.958 0.233 0.826 1.000 0.833 CB 1.051 7 residues pruned to eliminate duplicates Z: 8 6.724 1.504 0.572 0.485 1.000 0.571 CB 1.091 Z: 6 3.641 1.770 0.048 0.677 0.600 0.600 CB 1.242 6 residues pruned to eliminate duplicates Z: 9 5.369 1.596 0.365 0.473 0.875 0.625 CB 1.023 Z: 8 11.237 1.967 0.931 0.772 0.857 0.571 N 1.025 Z: 9 7.217 1.678 0.123 0.858 0.750 0.750 N 1.329 8 residues pruned to eliminate duplicates Z: 6 2.730 1.396 1.091 0.259 0.600 0.600 CB 0.918 Z: 6 2.755 1.583 0.311 0.480 0.800 0.400 CB 0.758 Z: 6 7.384 1.549 0.305 0.843 1.000 0.800 CB 1.216 5 residues pruned to eliminate duplicates Z: 6 11.000 2.132 0.158 0.882 1.000 1.000 CB 1.441 10 residues pruned to eliminate duplicates Z: 7 4.335 1.526 0.187 0.705 0.833 0.833 CB 0.973 Z: 9 5.948 1.521 0.373 0.301 1.000 0.500 N 1.257 Z: 6 2.187 1.282 0.174 0.296 0.800 0.600 CB 1.020 Z: 8 10.437 1.953 0.662 0.539 0.857 0.714 CB 1.364 Z: 7 5.697 1.764 0.462 0.707 0.667 0.333 N 1.121 7 residues pruned to eliminate duplicates Z: 7 2.960 1.506 0.451 0.171 0.667 0.333 CB 1.236 Z: 6 4.257 1.241 0.420 0.488 1.000 0.600 CB 1.093 Z: 6 7.098 1.402 0.899 0.711 1.000 0.600 CB 0.984 Z: 8 2.981 1.616 0.820 0.183 0.571 0.143 CA 0.981 8 residues pruned to eliminate duplicates Z: 7 5.659 1.845 -0.004 0.511 1.000 0.500 CB 1.244 Z: 6 4.225 2.033 0.017 0.444 0.800 0.800 CB 1.210 Z: 6 5.118 1.717 0.417 0.722 1.000 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 6 7.347 2.158 0.099 0.644 1.000 1.000 CB 1.212 Z: 7 3.748 1.664 0.392 0.488 0.667 0.333 N 1.004 Z: 6 2.024 1.518 0.637 0.293 0.800 0.600 N 0.574 Z: 7 4.066 1.914 0.348 0.443 0.667 0.667 CB 1.024 6 residues pruned to eliminate duplicates Z: 7 3.741 1.603 0.778 0.402 0.500 0.500 O 1.189 Z: 7 7.705 1.789 0.084 0.800 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 6 4.939 1.682 0.744 0.484 0.800 0.400 CB 0.956 Z: 6 7.498 1.861 0.651 0.611 0.800 0.800 CB 1.228 Z: 8 5.667 1.816 0.403 0.562 0.714 0.571 CB 1.108 7 residues pruned to eliminate duplicates Z: 11 14.260 2.291 0.733 0.570 0.700 0.200 CB 1.516 11 residues pruned to eliminate duplicates Z: 7 4.395 1.546 0.244 0.423 0.833 0.667 N 1.213 Z: 7 4.798 1.510 0.704 0.431 1.000 0.333 CB 0.817 Z: 8 2.669 1.647 0.030 0.396 0.857 0.857 CB 0.775 Z: 9 2.031 1.616 0.176 0.206 0.750 0.500 CB 0.713 Z: 7 5.797 1.626 0.701 0.339 0.833 0.667 N 1.225 Z: 7 3.922 1.723 0.286 0.278 0.833 0.667 N 1.115 Z: 6 3.403 1.649 0.425 0.294 0.800 0.400 CB 1.020 Z: 7 4.446 1.538 0.589 0.400 0.833 0.500 O 0.991 Z: 7 6.839 1.666 0.405 0.745 0.833 0.333 N 1.150 Z: 7 3.452 1.432 0.580 0.385 0.667 0.500 N 1.056 Z: 9 5.191 1.475 0.657 0.463 0.750 0.375 CB 1.040 Z: 9 4.987 1.569 0.665 0.389 1.000 0.625 CB 0.759 Z: 7 5.303 1.753 0.485 0.441 0.833 0.500 CB 1.061 Z: 12 6.116 1.858 0.308 0.338 0.636 0.273 N 1.422 Z: 6 2.536 1.283 0.509 0.306 0.800 0.800 CB 0.908 Z: 8 2.274 1.353 -0.174 0.298 1.000 0.714 CB 0.964 Z: 6 4.687 1.231 0.521 0.756 1.000 0.800 CB 0.891 Z: 6 4.937 1.699 0.282 0.568 0.800 0.600 CB 1.186 Z: 9 8.622 1.880 0.691 0.243 0.875 0.500 CB 1.474 Z: 8 4.325 1.945 0.395 0.355 0.571 0.286 CB 1.232 Z: 8 3.753 1.558 0.585 0.213 0.714 0.286 N 1.128 Z: 8 3.824 1.584 0.633 0.404 0.714 0.714 CB 0.865 Z: 6 3.198 2.038 0.753 0.298 0.800 0.600 CB 0.627 Z: 14 8.227 1.685 0.254 0.804 0.846 0.615 CB 0.979 Z: 6 3.174 1.576 -0.011 0.488 0.800 0.600 O 1.152 Z: 6 5.316 1.850 0.108 0.839 1.000 0.800 CB 0.866 6 residues pruned to eliminate duplicates 6 1.662 1.412 0.624 0.371 0.800 0.400 CB 0.465 ? Z: 10 2.660 1.302 0.403 0.185 0.667 0.444 CB 1.062 Z: 8 3.809 1.554 0.112 0.555 0.714 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 6 3.554 1.457 0.623 0.418 0.800 0.600 N 0.915 8 1.913 1.477 0.145 0.319 0.714 0.429 CB 0.731 ? Z: 7 3.985 1.674 0.311 0.356 0.667 0.500 O 1.299 7 residues pruned to eliminate duplicates Z: 7 7.336 1.634 0.593 0.457 1.000 0.500 CB 1.202 Z: 13 11.068 1.820 0.516 0.811 0.750 0.583 CB 1.177 8 residues pruned to eliminate duplicates Z: 7 2.197 1.296 0.448 0.403 0.833 0.500 N 0.635 Z: 7 3.575 1.414 0.868 0.245 0.833 0.333 N 0.890 Z: 7 2.378 1.230 0.068 0.534 0.833 0.667 CB 0.858 6 1.927 1.635 0.329 0.100 0.600 0.400 CB 1.101 ? Z: 6 3.783 1.671 0.358 0.670 1.000 0.600 N 0.637 Z: 9 4.477 1.582 0.383 0.370 0.750 0.750 CB 1.109 Z: 6 5.605 2.097 -0.358 0.609 1.000 0.800 CB 1.680 6 residues pruned to eliminate duplicates Z: 6 4.473 1.736 0.079 0.807 0.800 0.600 N 1.021 6 residues pruned to eliminate duplicates Z: 8 14.276 1.922 0.856 0.729 1.000 0.571 N 1.230 8 residues pruned to eliminate duplicates Z: 11 4.246 1.688 -0.093 0.481 1.000 0.600 N 0.894 Z: 7 2.823 1.716 -0.059 0.458 0.833 0.667 CB 0.894 Z: 7 3.829 1.382 0.797 0.332 0.833 0.333 CA 0.908 Z: 9 4.864 1.489 0.146 0.371 1.000 0.500 CB 1.157 Z: 6 2.090 1.210 0.192 0.357 0.800 0.600 CA 0.945 Z: 6 2.756 1.493 0.407 0.526 0.800 0.400 CB 0.715 5 residues pruned to eliminate duplicates Z: 10 3.791 1.320 0.495 0.351 0.778 0.333 CB 0.967 Z: 6 2.102 1.107 0.809 0.302 0.600 0.600 N 0.975 Z: 6 2.180 1.522 0.259 0.371 0.800 0.600 CB 0.730 Z: 9 2.780 1.563 0.225 0.318 0.500 0.250 CB 1.256 Z: 10 3.272 1.400 0.527 0.310 0.778 0.556 CB 0.810 Z: 7 3.389 1.513 -0.185 0.430 1.000 0.500 O 1.207 Z: 17 7.003 1.851 0.316 0.394 0.812 0.312 CB 0.990 20 residues pruned to eliminate duplicates Z: 8 2.367 1.191 0.083 0.472 0.857 0.571 O 0.833 Z: 7 3.433 1.537 0.324 0.244 0.667 0.333 O 1.388 Z: 10 3.983 1.879 0.216 0.354 0.667 0.333 CB 1.021 5 residues pruned to eliminate duplicates Z: 7 2.332 1.183 0.042 0.414 0.833 0.833 O 1.015 Z: 6 3.955 1.597 0.598 0.500 0.800 0.400 CB 0.867 Z: 9 3.001 1.758 0.182 0.360 0.750 0.500 N 0.792 8 1.600 1.325 0.294 0.285 0.571 0.429 CB 0.787 ? Z: 9 2.711 1.461 0.267 0.186 0.750 0.375 O 1.006 Z: 8 2.016 1.713 0.132 0.430 0.714 0.571 CB 0.591 8 1.654 1.596 0.088 0.312 0.571 0.429 CB 0.776 ? Z: 7 2.572 1.180 0.349 0.477 0.833 0.500 CB 0.811 Z: 14 7.595 1.646 0.544 0.348 0.846 0.231 CB 1.155 6 residues pruned to eliminate duplicates 8 1.942 1.177 0.464 0.208 0.714 0.286 N 0.842 ? 6 1.710 1.392 0.221 0.142 0.800 0.200 CB 0.877 ? Z: 10 4.124 1.482 0.336 0.321 0.889 0.667 N 0.951 10 residues pruned to eliminate duplicates Z: 6 2.628 1.159 0.365 0.467 1.000 0.600 CB 0.768 Z: 10 2.611 1.294 0.248 0.507 0.889 0.444 CB 0.602 Z: 12 6.279 2.047 0.231 0.253 0.636 0.273 N 1.568 Z: 12 14.916 2.053 0.632 0.808 0.909 0.727 CB 1.129 12 residues pruned to eliminate duplicates Z: 6 4.783 1.460 0.435 0.485 1.000 0.400 C 1.037 Z: 9 2.342 1.654 0.030 0.416 0.750 0.375 N 0.707 6 1.932 1.324 0.121 0.494 0.800 0.400 N 0.732 ? Z: 10 8.541 1.745 0.267 0.509 0.889 0.778 O 1.436 11 residues pruned to eliminate duplicates Z: 6 2.434 1.425 0.050 0.485 0.800 0.600 N 0.923 Z: 8 3.458 1.538 0.652 0.319 0.714 0.571 N 0.880 Z: 7 2.776 1.445 0.843 0.214 0.833 0.500 N 0.715 Z: 9 3.439 1.483 0.820 0.382 0.750 0.500 CB 0.681 Z: 6 2.410 1.478 0.128 0.478 0.800 0.600 N 0.826 Z: 6 3.205 1.469 0.311 0.491 0.800 0.400 CB 0.938 Z: 11 5.862 1.791 0.329 0.437 0.800 0.500 CB 1.038 5 residues pruned to eliminate duplicates Z: 7 5.644 1.629 0.494 0.250 1.000 0.500 N 1.262 Z: 6 2.235 1.477 0.084 0.402 0.800 0.600 CB 0.865 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.134 1.570 0.173 0.458 1.000 0.667 CB 1.187 13 residues pruned to eliminate duplicates Z: 6 4.033 1.985 0.163 0.269 0.800 0.400 N 1.270 6 residues pruned to eliminate duplicates Z: 7 5.478 2.093 0.145 0.519 0.667 0.667 CB 1.373 Z: 6 4.007 1.378 0.538 0.492 1.000 0.600 CB 0.852 2 residues pruned to eliminate duplicates Z: 6 2.166 1.361 0.335 0.199 0.800 0.400 O 0.954 11 residues pruned to eliminate duplicates Z: 6 6.516 1.733 0.429 0.809 0.800 0.800 N 1.124 Z: 7 4.088 1.589 0.359 0.803 0.833 0.667 N 0.712 7 residues pruned to eliminate duplicates Z: 9 2.870 1.498 0.427 0.427 0.625 0.375 N 0.819 7 residues pruned to eliminate duplicates Z: 6 2.896 1.428 0.344 0.690 0.600 0.400 N 0.945 6 residues pruned to eliminate duplicates Z: 7 4.159 1.819 0.402 0.445 0.500 0.333 CB 1.408 Z: 6 2.499 1.403 0.562 0.316 0.600 0.200 N 1.041 Z: 6 6.177 1.577 0.332 0.790 0.800 0.800 CB 1.275 Z: 6 3.171 1.501 0.198 0.678 0.800 0.400 CB 0.837 6 residues pruned to eliminate duplicates Z: 6 4.033 1.610 0.101 0.700 1.000 0.400 CB 0.847 5 residues pruned to eliminate duplicates Z: 6 2.574 1.490 -0.123 0.604 0.800 0.800 N 0.997 Z: 7 3.945 1.495 0.006 0.477 1.000 0.500 N 1.096 6 residues pruned to eliminate duplicates Z: 6 4.191 1.583 0.252 0.326 1.000 0.400 O 1.144 12 residues pruned to eliminate duplicates Z: 8 4.690 1.581 0.518 0.431 0.857 0.429 N 0.926 8 residues pruned to eliminate duplicates Z: 8 11.000 2.081 0.350 0.517 1.000 0.714 CB 1.456 12 residues pruned to eliminate duplicates Z: 6 2.150 1.517 0.257 0.350 0.800 0.400 CB 0.742 Z: 7 3.669 1.535 0.242 0.672 0.667 0.667 N 1.005 7 residues pruned to eliminate duplicates Z: 7 5.342 1.490 0.564 0.693 0.833 0.667 CB 0.941 7 residues pruned to eliminate duplicates Z: 7 3.575 1.519 0.315 0.481 0.833 0.167 N 0.893 Z: 7 7.063 1.693 0.228 0.826 1.000 0.833 N 1.046 7 residues pruned to eliminate duplicates Z: 7 10.744 1.874 0.468 0.770 1.000 1.000 CB 1.256 7 residues pruned to eliminate duplicates Z: 7 8.974 1.708 0.615 0.668 1.000 0.667 N 1.137 7 residues pruned to eliminate duplicates Z: 7 7.277 2.105 0.190 0.488 0.833 0.500 N 1.440 Z: 7 6.449 2.149 0.362 0.423 0.667 0.333 CB 1.461 7 residues pruned to eliminate duplicates Z: 6 5.306 1.777 0.231 0.662 1.000 0.200 CB 0.934 5 residues pruned to eliminate duplicates Z: 7 6.740 2.081 0.008 0.861 1.000 1.000 CB 0.963 7 residues pruned to eliminate duplicates Z: 10 8.056 2.059 0.108 0.609 0.889 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 6 9.814 2.193 0.424 0.800 1.000 0.800 CB 1.081 6 residues pruned to eliminate duplicates Z: 9 9.127 2.219 0.207 0.668 0.875 0.625 CB 1.179 10 residues pruned to eliminate duplicates Z: 7 8.585 2.275 0.180 0.712 1.000 1.000 CB 1.077 7 residues pruned to eliminate duplicates Z: 9 8.857 2.095 0.181 0.731 1.000 0.875 CB 1.029 9 residues pruned to eliminate duplicates Z: 9 7.773 2.116 0.026 0.604 1.000 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 9 9.487 2.174 0.098 0.687 1.000 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 6 5.430 2.066 0.115 0.377 0.800 0.000 CB 1.502 6 residues pruned to eliminate duplicates Z: 9 7.489 1.777 0.525 0.455 0.750 0.500 CB 1.364 12 residues pruned to eliminate duplicates Z: 6 3.364 1.958 0.023 0.815 0.800 0.600 CB 0.714 5 residues pruned to eliminate duplicates Z: 9 7.139 1.743 0.423 0.798 1.000 0.625 CB 0.784 8 residues pruned to eliminate duplicates Z: 8 4.405 1.811 0.304 0.689 0.714 0.571 CB 0.830 8 residues pruned to eliminate duplicates Z: 8 9.550 1.894 0.702 0.664 0.857 0.714 CB 1.122 8 residues pruned to eliminate duplicates Z: 9 10.924 1.989 0.847 0.718 0.875 0.625 CB 0.986 9 residues pruned to eliminate duplicates Z: 9 13.016 1.951 0.767 0.776 1.000 0.750 CB 1.046 9 residues pruned to eliminate duplicates Z: 8 12.445 1.972 0.700 0.676 1.000 0.571 CB 1.194 8 residues pruned to eliminate duplicates Z: 8 11.371 1.856 0.439 0.777 1.000 0.714 N 1.261 9 residues pruned to eliminate duplicates Z: 7 8.232 1.796 0.330 0.745 0.833 0.833 N 1.356 7 residues pruned to eliminate duplicates Z: 9 8.529 1.757 0.435 0.600 0.875 0.500 N 1.243 9 residues pruned to eliminate duplicates Z: 8 8.857 1.866 0.544 0.651 1.000 0.857 N 1.010 8 residues pruned to eliminate duplicates Z: 7 10.051 1.733 0.773 0.772 0.833 0.500 N 1.260 7 residues pruned to eliminate duplicates Z: 11 10.348 2.342 0.142 0.490 0.800 0.500 CB 1.545 11 residues pruned to eliminate duplicates Z: 9 18.000 2.551 0.628 0.468 1.000 0.250 CB 1.583 9 residues pruned to eliminate duplicates Z: 9 16.274 2.558 0.301 0.529 0.875 0.250 N 1.919 9 residues pruned to eliminate duplicates Z: 13 10.939 2.154 0.481 0.362 0.917 0.417 CB 1.253 13 residues pruned to eliminate duplicates Z: 8 17.131 2.729 0.913 0.519 0.857 0.571 CB 1.420 8 residues pruned to eliminate duplicates Z: 15 7.960 2.009 0.319 0.260 0.786 0.429 CB 1.344 3 residues pruned to eliminate duplicates Z: 11 19.150 2.232 0.886 0.611 0.900 0.600 CB 1.439 11 residues pruned to eliminate duplicates Z: 10 16.971 2.379 0.486 0.659 0.889 0.444 CB 1.553 10 residues pruned to eliminate duplicates Z: 9 16.259 2.347 1.070 0.507 0.750 0.500 CB 1.567 9 residues pruned to eliminate duplicates Z: 9 10.337 2.044 0.299 0.475 0.875 0.375 CB 1.612 10 residues pruned to eliminate duplicates Z: 6 10.648 1.693 0.554 0.846 1.000 0.800 O 1.345 6 residues pruned to eliminate duplicates Z: 7 9.403 1.952 0.651 0.710 1.000 0.500 N 0.984 Z: 8 9.226 1.777 0.557 0.647 1.000 0.429 N 1.099 8 residues pruned to eliminate duplicates Z: 9 9.517 2.357 0.452 0.313 0.750 0.250 N 1.611 6 residues pruned to eliminate duplicates Z: 7 6.207 2.194 0.277 0.408 0.667 0.333 N 1.494 7 residues pruned to eliminate duplicates Z: 11 9.403 2.136 0.561 0.347 0.700 0.300 N 1.504 11 residues pruned to eliminate duplicates Z: 12 8.531 2.008 0.712 0.305 0.636 0.182 N 1.460 10 residues pruned to eliminate duplicates Z: 13 12.876 1.918 0.629 0.768 0.667 0.500 N 1.406 19 residues pruned to eliminate duplicates Z: 17 11.546 1.977 0.238 0.728 0.875 0.500 CB 1.097 17 residues pruned to eliminate duplicates Z: 15 11.584 2.027 0.557 0.685 0.857 0.571 CB 0.966 15 residues pruned to eliminate duplicates Z: 13 7.752 1.940 0.539 0.537 0.667 0.417 CB 1.084 13 residues pruned to eliminate duplicates Z: 16 11.111 2.100 0.095 0.674 0.867 0.533 CB 1.226 16 residues pruned to eliminate duplicates Z: 12 6.659 1.968 0.396 0.655 0.727 0.545 CB 0.870 12 residues pruned to eliminate duplicates Z: 6 8.925 2.006 0.231 0.863 1.000 0.800 N 1.186 6 residues pruned to eliminate duplicates Z: 12 5.183 1.887 0.315 0.360 0.727 0.364 CB 1.006 12 residues pruned to eliminate duplicates Z: 8 10.132 2.041 0.819 0.592 0.857 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 12 11.310 2.092 0.431 0.798 0.818 0.636 CB 1.073 12 residues pruned to eliminate duplicates Z: 13 14.880 2.068 0.427 0.751 1.000 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 15 8.953 1.992 0.224 0.523 0.786 0.500 N 1.220 15 residues pruned to eliminate duplicates Z: 11 17.535 2.076 0.696 0.786 1.000 0.700 CB 1.225 11 residues pruned to eliminate duplicates Z: 7 4.722 2.067 0.103 0.444 0.833 0.500 N 1.075 7 residues pruned to eliminate duplicates Z: 14 5.903 1.749 0.580 0.156 0.692 0.231 CB 1.305 15 residues pruned to eliminate duplicates Z: 18 17.890 1.837 0.451 0.717 0.941 0.588 N 1.421 26 residues pruned to eliminate duplicates Z: 6 8.417 1.790 0.283 0.659 1.000 0.400 N 1.413 7 residues pruned to eliminate duplicates Z: 11 13.295 1.908 0.346 0.813 1.000 0.800 CB 1.247 11 residues pruned to eliminate duplicates Z: 9 14.060 2.081 0.335 0.740 1.000 0.750 N 1.443 9 residues pruned to eliminate duplicates Z: 7 5.502 1.901 0.509 0.273 0.667 0.667 N 1.519 Z: 9 15.330 2.015 0.475 0.743 1.000 0.750 N 1.468 16 residues pruned to eliminate duplicates Z: 9 10.100 2.301 0.212 0.490 0.875 0.375 CB 1.478 9 residues pruned to eliminate duplicates Z: 8 16.658 2.359 0.494 0.552 1.000 0.714 N 1.698 9 residues pruned to eliminate duplicates Z: 9 8.866 1.975 0.420 0.649 0.750 0.625 CB 1.297 9 residues pruned to eliminate duplicates Z: 12 8.643 1.842 0.399 0.348 0.909 0.545 N 1.311 12 residues pruned to eliminate duplicates Z: 10 12.321 2.295 0.228 0.559 0.889 0.333 CB 1.549 10 residues pruned to eliminate duplicates Z: 11 14.535 2.288 0.442 0.527 0.900 0.400 CB 1.507 8 residues pruned to eliminate duplicates Z: 10 15.720 2.209 0.624 0.498 0.889 0.556 CB 1.646 10 residues pruned to eliminate duplicates Z: 9 2.902 1.695 0.535 0.212 0.750 0.375 CB 0.739 9 residues pruned to eliminate duplicates Z: 8 4.523 1.563 0.708 0.407 0.714 0.429 N 0.988 16 residues pruned to eliminate duplicates Z: 14 7.093 1.815 0.227 0.696 0.769 0.538 N 0.960 24 residues pruned to eliminate duplicates Z: 10 7.289 1.723 0.342 0.764 0.889 0.778 CB 0.936 11 residues pruned to eliminate duplicates Z: 8 4.700 1.888 -0.012 0.742 0.857 0.714 CB 0.894 8 residues pruned to eliminate duplicates Z: 13 8.463 1.800 0.277 0.603 1.000 0.417 CB 0.963 13 residues pruned to eliminate duplicates Z: 16 10.025 1.804 0.395 0.711 0.933 0.600 CB 0.910 16 residues pruned to eliminate duplicates Z: 8 8.129 2.052 0.299 0.570 0.857 0.714 N 1.257 8 residues pruned to eliminate duplicates Z: 9 10.630 2.048 0.145 0.634 1.000 0.750 N 1.413 9 residues pruned to eliminate duplicates Z: 14 9.492 1.883 0.168 0.644 0.846 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 9 9.184 2.014 0.306 0.594 0.875 0.625 CB 1.290 9 residues pruned to eliminate duplicates Z: 12 10.704 1.874 0.303 0.528 1.000 0.545 CB 1.285 12 residues pruned to eliminate duplicates Z: 6 3.185 1.854 0.358 0.530 0.600 0.600 CB 0.915 5 residues pruned to eliminate duplicates Z: 7 5.471 1.691 0.074 0.702 1.000 0.667 CB 1.022 6 residues pruned to eliminate duplicates Z: 7 4.693 1.733 -0.011 0.550 0.833 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 6.640 1.619 0.608 0.556 1.000 0.400 CB 1.080 3 residues pruned to eliminate duplicates Z: 6 4.029 1.574 0.253 0.393 1.000 0.800 O 1.023 6 residues pruned to eliminate duplicates Z: 15 6.093 1.522 0.607 0.184 0.857 0.357 CB 1.135 11 residues pruned to eliminate duplicates Z: 9 7.522 1.433 0.649 0.706 0.875 0.625 N 1.066 9 residues pruned to eliminate duplicates Z: 11 10.152 1.512 0.559 0.800 1.000 0.500 N 1.048 16 residues pruned to eliminate duplicates Z: 11 11.206 1.510 0.566 0.847 1.000 0.600 N 1.113 11 residues pruned to eliminate duplicates Z: 11 11.182 1.492 0.864 0.725 0.900 0.700 N 1.154 11 residues pruned to eliminate duplicates Z: 9 8.197 1.432 0.854 0.746 1.000 0.500 N 0.876 9 residues pruned to eliminate duplicates Z: 10 9.067 1.519 0.563 0.783 0.889 0.889 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 4.230 1.526 0.224 0.410 0.700 0.300 CB 1.125 11 residues pruned to eliminate duplicates Z: 7 4.777 2.491 0.434 0.212 0.500 0.167 CB 1.534 7 residues pruned to eliminate duplicates Z: 13 24.427 2.041 0.890 0.745 0.917 0.583 CA 1.601 25 residues pruned to eliminate duplicates Z: 11 18.185 2.051 0.758 0.707 1.000 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 14 11.083 2.124 0.568 0.442 0.769 0.385 N 1.274 14 residues pruned to eliminate duplicates Z: 19 11.110 1.896 0.651 0.407 0.722 0.389 CB 1.277 13 residues pruned to eliminate duplicates Z: 12 14.156 1.914 0.669 0.664 0.909 0.636 CB 1.263 12 residues pruned to eliminate duplicates Z: 10 10.006 2.153 0.514 0.480 0.778 0.444 CB 1.344 10 residues pruned to eliminate duplicates Z: 7 10.751 2.224 0.584 0.653 0.833 0.333 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 3.098 2.198 0.917 0.196 0.429 0.286 N 0.932 6 1.774 1.546 0.134 0.447 0.600 0.400 CB 0.796 ? Z: 6 4.776 1.540 0.246 0.376 1.000 0.600 CB 1.271 Z: 7 5.054 1.776 0.512 0.389 0.833 0.500 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 10.729 1.619 0.825 0.818 1.000 0.667 CB 1.125 6 residues pruned to eliminate duplicates Z: 8 5.512 1.597 0.579 0.728 0.714 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 8 7.318 1.642 0.843 0.623 0.857 0.429 N 0.950 8 residues pruned to eliminate duplicates Z: 6 6.125 1.733 0.313 0.642 1.000 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 5.235 1.858 0.416 0.572 0.600 0.400 CB 1.382 6 residues pruned to eliminate duplicates 342 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 9 D: 6 E: 8 F: 7 G: 7 H: 6 I: 6 J: 7 K: 6 L: 6 M: 6 N: 8 O: 6 P: 7 Q: 9 R: 7 S: 8 T: 7 U: 7 V: 8 W: 9 X: 11 Y: 9 Z: 8 Z: 14 Z: 12 Z: 22 Z: 19 Z: 16 Z: 11 Z: 19 Z: 7 Z: 8 Z: 13 CC for partial structure against native data = 8.89 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.523, Connect. = 0.598 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.628, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6542 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1023 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.756 1.949 0.418 0.392 0.667 0.500 CB 1.430 B: 8 9.060 2.059 0.296 0.507 0.857 0.571 CB 1.486 C: 11 12.106 1.970 0.543 0.765 0.900 0.700 CB 1.107 D: 12 9.782 1.909 0.429 0.653 0.818 0.545 CB 1.147 E: 9 9.678 1.875 0.836 0.766 0.750 0.500 CB 1.046 F: 9 18.439 2.326 0.671 0.825 0.875 0.875 N 1.447 9 residues pruned to eliminate duplicates G: 8 7.904 1.785 0.241 0.433 1.000 0.571 O 1.445 H: 6 2.903 1.767 0.324 0.469 1.000 0.400 CB 0.572 I: 8 4.412 1.774 -0.034 0.394 0.857 0.714 CB 1.270 J: 9 5.611 1.859 0.094 0.570 0.750 0.500 CB 1.216 K: 10 10.752 1.847 0.470 0.490 1.000 0.667 CB 1.335 L: 9 3.066 1.994 0.103 0.291 0.750 0.375 CB 0.831 M: 7 3.541 1.693 0.028 0.771 0.667 0.667 CB 0.981 N: 6 3.954 1.951 0.063 0.392 0.800 0.600 N 1.196 O: 7 3.300 1.685 -0.129 0.319 1.000 0.333 CB 1.120 P: 7 10.682 2.145 0.365 0.697 1.000 0.667 O 1.245 Q: 7 5.023 1.623 0.229 0.680 0.833 0.500 N 1.046 7 residues pruned to eliminate duplicates R: 12 10.264 1.896 0.461 0.748 0.818 0.818 CB 1.094 S: 7 7.776 2.017 0.132 0.495 0.833 0.667 CB 1.677 6 residues pruned to eliminate duplicates T: 9 3.755 1.826 0.289 0.360 0.750 0.375 CB 0.875 U: 6 4.636 1.934 0.264 0.480 0.800 0.800 CB 1.082 6 residues pruned to eliminate duplicates V: 9 7.321 1.990 0.490 0.401 0.875 0.625 CB 1.107 6 residues pruned to eliminate duplicates W: 7 5.617 1.715 0.557 0.438 0.667 0.667 C 1.374 X: 7 5.215 1.785 0.173 0.692 0.833 0.833 O 1.025 Y: 6 7.632 1.836 0.631 0.631 0.800 0.600 O 1.260 Z: 11 10.627 2.045 0.574 0.594 0.900 0.600 CB 1.060 Z: 10 14.340 2.214 0.565 0.477 0.889 0.333 CB 1.588 11 residues pruned to eliminate duplicates Z: 6 5.093 1.606 0.518 0.459 0.800 0.800 N 1.218 Z: 7 4.063 2.123 -0.108 0.646 0.833 0.833 CB 0.917 Z: 7 2.965 1.872 -0.161 0.260 0.833 0.333 CB 1.217 Z: 6 4.623 1.813 0.444 0.672 0.800 0.800 CB 0.842 Z: 6 2.358 1.402 0.737 0.425 0.600 0.400 CB 0.780 Z: 14 13.240 1.907 0.316 0.737 0.923 0.692 CB 1.281 Z: 7 5.917 1.757 0.178 0.490 0.833 0.833 CB 1.415 Z: 9 7.516 2.032 0.319 0.754 0.875 0.625 CB 0.903 8 residues pruned to eliminate duplicates Z: 8 5.412 1.822 0.553 0.297 0.857 0.714 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 8.177 1.857 0.330 0.803 1.000 1.000 N 1.038 Z: 8 4.704 1.998 -0.037 0.343 1.000 0.714 CB 1.096 6 residues pruned to eliminate duplicates Z: 6 3.264 1.796 0.581 0.286 0.600 0.600 CB 1.090 Z: 8 4.010 1.694 0.440 0.206 0.714 0.429 O 1.232 Z: 11 10.164 1.603 0.508 0.835 1.000 0.700 CB 0.996 7 residues pruned to eliminate duplicates Z: 6 11.559 2.113 0.295 0.749 1.000 0.600 N 1.512 6 1.863 1.779 0.259 0.116 0.600 0.200 N 1.007 ? Z: 7 3.765 1.817 0.658 0.249 0.667 0.333 CB 1.021 Z: 6 5.252 1.600 0.447 0.734 1.000 0.800 N 0.823 Z: 8 16.258 2.187 0.939 0.785 1.000 0.714 CB 1.127 13 residues pruned to eliminate duplicates Z: 11 3.129 1.663 0.098 0.188 0.800 0.400 CB 0.985 11 residues pruned to eliminate duplicates Z: 10 6.543 1.826 0.259 0.389 0.889 0.333 N 1.201 Z: 7 3.760 1.668 0.201 0.411 0.667 0.500 CA 1.262 Z: 9 7.782 1.603 0.629 0.381 1.000 0.375 CB 1.196 9 residues pruned to eliminate duplicates Z: 14 4.935 1.720 0.770 0.224 0.538 0.231 CB 1.153 6 residues pruned to eliminate duplicates Z: 8 7.477 1.846 0.141 0.648 0.857 0.571 CB 1.363 Z: 8 2.583 1.605 0.345 0.214 0.857 0.429 CB 0.739 Z: 10 22.677 2.167 0.928 0.849 1.000 0.889 CB 1.340 9 residues pruned to eliminate duplicates Z: 8 6.931 2.034 0.468 0.511 0.714 0.571 CB 1.214 7 residues pruned to eliminate duplicates Z: 8 7.086 2.061 -0.019 0.659 0.857 0.857 CB 1.335 7 residues pruned to eliminate duplicates Z: 11 4.357 1.803 0.765 0.473 0.600 0.500 CB 0.742 11 residues pruned to eliminate duplicates Z: 8 11.172 1.972 0.319 0.829 0.857 0.857 N 1.425 Z: 15 8.661 1.786 -0.008 0.782 0.929 0.643 CB 1.098 15 residues pruned to eliminate duplicates Z: 9 3.960 1.604 0.383 0.310 0.750 0.375 CB 1.040 Z: 7 2.022 1.752 1.104 0.141 0.500 0.333 CB 0.698 Z: 9 4.786 1.543 0.586 0.288 0.750 0.375 CB 1.170 Z: 10 11.183 1.880 0.321 0.742 1.000 0.778 O 1.208 Z: 6 6.547 1.604 0.309 0.734 1.000 0.600 O 1.130 Z: 6 3.759 1.958 0.271 0.286 0.600 0.400 CB 1.432 Z: 6 2.565 1.764 0.031 0.376 0.600 0.600 CB 1.200 Z: 8 6.401 1.630 0.277 0.658 0.857 0.429 CB 1.171 Z: 7 5.634 1.571 0.384 0.471 0.833 0.333 N 1.308 Z: 8 4.586 1.694 0.247 0.459 0.857 0.714 CB 0.999 Z: 7 2.618 1.454 0.137 0.381 1.000 0.667 N 0.733 Z: 9 4.354 1.787 0.269 0.285 0.625 0.375 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 8.765 2.002 0.314 0.840 0.889 0.778 CB 0.933 Z: 9 9.335 1.814 0.636 0.556 0.875 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 6 2.874 1.651 0.318 0.291 0.600 0.400 N 1.245 Z: 6 2.564 1.523 0.241 0.732 0.800 0.400 CB 0.616 Z: 11 8.281 1.551 0.661 0.798 1.000 0.600 CB 0.783 Z: 7 3.403 1.993 -0.063 0.222 0.833 0.333 CB 1.236 7 residues pruned to eliminate duplicates Z: 8 2.154 1.474 0.818 0.101 0.571 0.429 O 0.885 7 1.942 1.148 0.672 0.265 0.833 0.500 N 0.648 ? Z: 12 2.683 1.569 0.347 0.287 0.636 0.182 CB 0.764 Z: 6 7.904 1.881 0.263 0.827 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 3.145 1.218 0.340 0.517 1.000 0.600 O 0.847 Z: 7 11.911 2.016 0.299 0.795 1.000 0.500 N 1.434 Z: 8 3.638 1.970 -0.109 0.315 1.000 0.571 CB 0.961 Z: 8 5.643 1.664 -0.071 0.842 1.000 0.714 CB 1.028 Z: 6 3.931 1.615 0.383 0.829 0.800 0.800 CB 0.740 6 residues pruned to eliminate duplicates Z: 7 3.315 1.649 -0.120 0.665 0.833 0.667 N 0.961 Z: 7 2.922 1.578 0.106 0.464 0.833 0.833 CB 0.850 Z: 7 2.685 1.621 0.513 0.303 0.500 0.333 N 1.113 Z: 7 5.387 1.581 0.575 0.589 0.667 0.500 N 1.217 Z: 6 3.506 1.486 0.949 0.300 0.800 0.400 CB 0.846 Z: 10 4.640 1.336 0.344 0.330 1.000 0.333 CB 1.038 6 0.177 1.161 1.110 0.480 0.800 0.800 CB 0.041 ? Z: 9 7.703 2.051 0.024 0.462 0.875 0.375 CB 1.540 9 residues pruned to eliminate duplicates Z: 7 3.868 1.596 0.630 0.455 0.667 0.500 N 0.953 Z: 8 3.061 1.488 0.919 0.214 0.714 0.571 CB 0.795 Z: 6 2.353 1.398 0.689 0.327 0.800 0.400 N 0.673 6 1.584 1.184 0.178 0.295 0.800 0.200 N 0.799 ? Z: 8 3.449 1.443 0.267 0.336 0.714 0.571 O 1.195 Z: 6 3.399 1.429 0.744 0.297 0.800 0.600 N 0.956 Z: 6 2.016 1.057 0.999 0.333 0.800 0.400 N 0.640 Z: 6 2.740 1.440 0.590 0.514 0.800 0.400 CB 0.660 Z: 7 4.052 1.817 0.666 0.405 0.667 0.500 CB 0.906 Z: 6 3.992 1.481 0.450 0.339 1.000 0.400 N 0.990 Z: 18 6.809 1.864 0.313 0.446 0.647 0.412 CB 1.103 9 residues pruned to eliminate duplicates Z: 7 6.415 1.794 0.379 0.500 0.833 0.500 CB 1.271 Z: 11 8.501 1.624 0.131 0.820 1.000 0.800 N 1.110 11 residues pruned to eliminate duplicates Z: 8 4.007 1.584 0.575 0.281 0.714 0.286 CB 1.088 Z: 8 3.188 1.410 0.559 0.328 0.714 0.429 N 0.927 Z: 6 3.887 1.480 0.036 0.522 1.000 0.600 CB 1.110 Z: 6 3.611 1.464 0.496 0.595 0.800 0.400 CB 0.841 Z: 6 2.388 1.265 0.666 0.428 0.800 0.600 CB 0.683 Z: 7 2.844 1.370 0.983 0.321 0.667 0.333 N 0.781 Z: 9 6.669 1.746 0.317 0.421 1.000 0.375 N 1.113 Z: 6 3.260 1.644 0.253 0.495 1.000 0.600 CB 0.711 6 1.738 1.217 0.554 0.627 0.800 0.600 CB 0.456 ? Z: 6 2.617 1.237 0.512 0.521 0.800 0.600 O 0.766 Z: 6 2.823 1.438 0.645 0.298 0.600 0.400 O 1.115 Z: 9 3.210 1.705 0.052 0.429 0.750 0.625 CB 0.908 9 residues pruned to eliminate duplicates 6 1.635 1.544 0.233 0.272 0.800 0.400 CB 0.622 ? 7 1.160 1.735 0.469 0.188 0.333 0.167 CB 0.810 ? Z: 9 4.666 1.319 0.637 0.396 0.750 0.500 O 1.137 Z: 11 8.292 1.939 0.859 0.504 0.800 0.600 N 0.906 11 residues pruned to eliminate duplicates Z: 7 2.655 1.273 0.467 0.281 0.833 0.667 N 0.892 Z: 6 4.482 1.597 0.332 0.488 0.800 0.400 N 1.192 Z: 8 4.362 1.905 -0.125 0.656 0.857 0.857 O 0.998 7 residues pruned to eliminate duplicates Z: 10 7.910 1.705 0.470 0.669 0.889 0.667 CB 1.012 9 residues pruned to eliminate duplicates Z: 6 2.149 1.611 0.367 0.372 0.600 0.600 CB 0.834 Z: 11 4.595 1.532 0.447 0.195 0.800 0.600 O 1.179 7 1.537 1.711 0.044 0.144 0.500 0.167 CB 1.092 ? Z: 6 2.901 1.231 0.889 0.361 0.800 0.400 C 0.810 Z: 7 5.570 1.359 0.586 0.645 1.000 0.667 CB 0.921 Z: 6 3.011 1.171 0.220 0.664 1.000 0.600 O 0.810 Z: 6 2.599 1.350 0.300 0.695 0.600 0.400 O 0.924 Z: 9 3.288 1.357 0.117 0.402 0.750 0.500 CB 1.133 Z: 8 5.457 1.570 0.752 0.659 0.571 0.286 CB 1.132 Z: 7 3.289 1.401 0.345 0.473 0.833 0.333 CB 0.879 Z: 10 2.959 1.551 0.267 0.233 0.889 0.444 CB 0.770 10 residues pruned to eliminate duplicates Z: 6 6.351 1.655 0.443 0.515 1.000 0.600 N 1.171 Z: 7 2.803 1.503 -0.180 0.643 1.000 0.500 CB 0.812 Z: 13 5.853 1.790 0.049 0.349 0.833 0.333 N 1.271 9 residues pruned to eliminate duplicates Z: 6 3.259 1.532 0.390 0.293 0.800 0.400 CB 1.079 6 1.313 1.576 0.267 0.286 0.600 0.600 CB 0.624 ? Z: 7 8.111 1.925 0.734 0.528 0.833 0.500 CB 1.157 Z: 6 2.222 1.550 1.242 0.287 0.400 0.400 CB 0.908 Z: 8 2.760 1.106 0.056 0.455 1.000 0.571 C 0.936 Z: 6 3.749 1.483 0.433 0.712 0.600 0.600 O 1.085 Z: 13 10.698 1.865 0.466 0.473 0.917 0.417 N 1.266 11 residues pruned to eliminate duplicates Z: 7 6.012 1.873 0.170 0.768 1.000 1.000 CB 0.883 Z: 6 3.103 1.490 0.448 0.384 0.800 0.600 O 0.909 Z: 11 5.349 1.640 0.499 0.390 0.900 0.500 CB 0.859 Z: 9 2.939 1.367 0.315 0.310 0.875 0.625 CB 0.815 Z: 16 9.249 2.063 0.305 0.342 0.800 0.333 N 1.317 17 residues pruned to eliminate duplicates Z: 14 7.281 1.767 0.275 0.474 0.846 0.615 CB 1.088 12 residues pruned to eliminate duplicates Z: 9 3.118 1.658 0.395 0.308 0.625 0.375 CB 0.943 Z: 7 5.261 2.175 0.241 0.361 0.667 0.333 CB 1.387 8 residues pruned to eliminate duplicates Z: 6 2.767 1.379 1.047 0.297 0.600 0.400 CB 0.916 Z: 6 2.727 1.151 0.429 0.293 1.000 0.600 CA 0.935 Z: 9 3.352 1.709 0.160 0.191 0.750 0.500 CB 1.154 6 1.871 1.097 0.512 0.369 0.800 0.400 O 0.725 ? Z: 6 3.596 1.387 0.394 0.461 1.000 0.400 CB 0.865 Z: 11 4.303 1.879 0.530 0.543 0.600 0.500 CB 0.757 Z: 9 4.440 1.810 0.237 0.340 0.875 0.500 N 0.953 9 residues pruned to eliminate duplicates 7 1.735 1.066 0.458 0.384 0.667 0.500 O 0.773 ? Z: 8 4.341 1.586 0.595 0.238 0.857 0.429 N 1.026 Z: 6 3.080 1.216 0.628 0.404 1.000 0.400 CB 0.770 Z: 7 2.356 1.472 0.447 0.286 0.500 0.500 CB 1.148 Z: 12 8.208 1.856 0.169 0.452 0.818 0.636 O 1.463 Z: 9 4.173 1.712 0.328 0.331 0.625 0.250 N 1.249 Z: 8 2.556 1.267 0.636 0.249 0.857 0.714 O 0.726 Z: 10 5.339 1.743 0.442 0.334 0.889 0.333 N 0.955 Z: 6 2.087 1.224 0.688 0.415 0.800 0.400 CB 0.617 6 residues pruned to eliminate duplicates 6 1.219 1.185 0.127 0.245 1.000 0.600 N 0.548 ? Z: 7 2.991 1.201 0.640 0.314 0.833 0.500 N 0.915 6 1.874 1.245 0.566 0.323 0.800 0.600 CB 0.653 ? Z: 8 2.763 1.713 0.507 0.537 0.714 0.571 CB 0.546 8 residues pruned to eliminate duplicates Z: 12 4.010 1.539 0.345 0.310 0.909 0.364 N 0.793 Using tripeptides from previous cycle as seeds Z: 6 3.379 1.650 0.517 0.300 0.800 0.000 CB 0.944 Z: 7 5.197 1.739 0.158 0.337 0.833 0.333 O 1.511 Z: 6 5.718 1.738 0.047 0.515 1.000 0.600 O 1.385 6 residues pruned to eliminate duplicates Z: 6 3.687 1.500 0.146 0.463 1.000 0.800 CB 0.997 5 residues pruned to eliminate duplicates Z: 6 3.512 1.801 0.414 0.313 0.600 0.400 CB 1.264 Z: 6 5.817 1.537 0.406 0.602 1.000 0.800 CB 1.093 Z: 7 7.254 1.395 0.729 0.765 1.000 0.667 O 0.971 6 residues pruned to eliminate duplicates Z: 7 5.304 1.232 0.759 0.776 1.000 0.667 O 0.783 7 residues pruned to eliminate duplicates Z: 6 6.615 1.693 0.633 0.505 0.800 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 15 6.216 1.546 0.580 0.285 0.786 0.357 CB 1.102 6 1.206 1.339 -0.139 0.334 0.600 0.200 O 0.934 ? Z: 7 5.566 1.682 0.114 0.710 0.833 0.333 CB 1.204 Z: 6 3.443 1.563 0.441 0.293 0.800 0.600 CA 1.078 6 residues pruned to eliminate duplicates Z: 7 2.781 1.917 0.381 0.238 0.833 0.500 CB 0.697 7 residues pruned to eliminate duplicates Z: 8 4.060 1.516 0.461 0.463 0.857 0.429 CB 0.839 Z: 9 7.361 1.546 0.616 0.672 0.875 0.375 N 1.015 6 residues pruned to eliminate duplicates Z: 8 7.049 1.659 0.379 0.772 1.000 0.714 N 0.915 9 residues pruned to eliminate duplicates Z: 8 10.338 1.699 0.645 0.732 1.000 0.571 N 1.135 8 residues pruned to eliminate duplicates Z: 8 11.031 1.734 0.816 0.656 1.000 0.571 N 1.145 8 residues pruned to eliminate duplicates Z: 8 8.313 1.633 0.462 0.700 1.000 0.429 N 1.097 8 residues pruned to eliminate duplicates Z: 6 2.134 1.945 0.121 0.283 0.400 0.200 N 1.397 Z: 7 7.142 2.032 0.403 0.466 0.833 0.667 N 1.271 6 residues pruned to eliminate duplicates Z: 8 7.199 1.868 0.598 0.490 0.714 0.429 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 11.880 1.981 0.269 0.859 1.000 1.000 CB 1.420 8 residues pruned to eliminate duplicates Z: 8 10.660 1.752 0.262 0.871 1.000 0.857 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 7.029 1.649 0.357 0.800 0.833 0.667 CA 1.183 7 residues pruned to eliminate duplicates Z: 12 9.223 1.804 0.367 0.491 1.000 0.636 CB 1.137 12 residues pruned to eliminate duplicates Z: 10 12.549 2.057 0.369 0.590 1.000 0.667 CB 1.362 10 residues pruned to eliminate duplicates Z: 10 9.611 2.026 0.088 0.602 1.000 0.667 CB 1.319 10 residues pruned to eliminate duplicates Z: 9 9.151 2.064 0.322 0.639 0.875 0.625 N 1.191 10 residues pruned to eliminate duplicates Z: 6 7.878 1.986 0.479 0.585 0.800 0.400 CB 1.382 5 residues pruned to eliminate duplicates Z: 6 6.073 1.894 0.367 0.538 0.800 0.200 CB 1.263 6 residues pruned to eliminate duplicates Z: 7 5.837 2.018 0.072 0.542 0.833 0.500 N 1.269 7 residues pruned to eliminate duplicates Z: 10 7.236 1.867 0.448 0.402 0.889 0.222 CB 1.113 9 residues pruned to eliminate duplicates Z: 8 8.321 1.921 0.159 0.791 0.857 0.714 CB 1.277 9 residues pruned to eliminate duplicates Z: 7 5.603 1.885 -0.058 0.761 1.000 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 10 6.569 1.870 0.320 0.611 0.889 0.667 CB 0.898 10 residues pruned to eliminate duplicates Z: 10 6.878 1.766 0.676 0.506 0.778 0.444 CB 0.990 10 residues pruned to eliminate duplicates Z: 10 7.843 1.834 0.631 0.632 0.778 0.444 CB 0.993 10 residues pruned to eliminate duplicates Z: 7 7.396 1.894 1.000 0.593 0.667 0.500 N 1.093 6 residues pruned to eliminate duplicates Z: 6 9.184 1.551 0.991 0.754 1.000 0.800 N 1.060 6 residues pruned to eliminate duplicates Z: 7 8.501 1.648 0.443 0.713 1.000 0.667 N 1.203 7 residues pruned to eliminate duplicates Z: 7 7.090 1.697 0.496 0.557 1.000 0.833 N 1.078 6 residues pruned to eliminate duplicates Z: 7 8.949 1.691 0.744 0.694 1.000 0.667 N 1.037 7 residues pruned to eliminate duplicates Z: 8 11.281 1.773 0.668 0.726 0.857 0.429 N 1.372 7 residues pruned to eliminate duplicates Z: 6 12.765 1.799 0.952 0.797 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 10 9.766 2.221 0.722 0.452 0.778 0.444 CB 1.150 10 residues pruned to eliminate duplicates Z: 9 5.874 2.262 0.237 0.468 0.750 0.375 CB 1.022 9 residues pruned to eliminate duplicates Z: 6 3.074 1.714 0.578 0.100 0.600 0.200 C 1.411 Z: 8 4.744 1.718 0.398 0.463 0.714 0.571 O 1.085 8 residues pruned to eliminate duplicates Z: 8 4.925 1.957 0.431 0.330 0.714 0.429 CB 1.121 8 residues pruned to eliminate duplicates Z: 11 7.879 2.107 0.366 0.448 0.700 0.400 CB 1.304 11 residues pruned to eliminate duplicates Z: 10 8.301 2.127 0.635 0.438 0.667 0.333 CB 1.272 10 residues pruned to eliminate duplicates Z: 14 5.540 2.013 0.235 0.435 0.538 0.385 CB 1.228 14 residues pruned to eliminate duplicates Z: 10 8.440 2.211 0.177 0.497 0.667 0.556 CB 1.625 10 residues pruned to eliminate duplicates Z: 10 8.768 2.239 0.275 0.499 0.667 0.333 N 1.537 10 residues pruned to eliminate duplicates Z: 10 7.511 2.122 0.145 0.368 0.778 0.222 CB 1.526 10 residues pruned to eliminate duplicates Z: 9 4.571 1.979 0.409 0.165 0.625 0.000 N 1.395 Z: 7 5.950 1.999 0.665 0.393 0.667 0.333 CB 1.225 8 residues pruned to eliminate duplicates Z: 7 5.023 1.724 0.270 0.536 0.667 0.500 N 1.356 7 residues pruned to eliminate duplicates Z: 12 6.787 2.110 0.326 0.363 0.636 0.364 N 1.332 20 residues pruned to eliminate duplicates Z: 10 4.935 2.077 0.287 0.192 0.556 0.222 N 1.602 10 residues pruned to eliminate duplicates Z: 7 6.983 2.114 0.468 0.358 0.667 0.500 N 1.606 7 residues pruned to eliminate duplicates Z: 20 5.546 1.712 0.451 0.176 0.737 0.316 N 1.029 31 residues pruned to eliminate duplicates Z: 15 14.188 1.982 0.610 0.594 0.786 0.357 CB 1.382 22 residues pruned to eliminate duplicates Z: 19 13.469 2.004 0.519 0.732 0.778 0.556 CB 1.089 15 residues pruned to eliminate duplicates Z: 10 13.751 2.089 0.376 0.759 0.889 0.444 N 1.424 15 residues pruned to eliminate duplicates Z: 11 11.285 2.153 0.490 0.750 0.600 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 9 15.045 2.049 1.071 0.755 0.875 0.500 N 1.142 9 residues pruned to eliminate duplicates Z: 13 8.987 1.909 0.734 0.514 0.750 0.500 N 1.030 13 residues pruned to eliminate duplicates Z: 14 11.860 2.212 0.313 0.689 0.692 0.231 N 1.375 9 residues pruned to eliminate duplicates Z: 17 9.581 1.865 0.414 0.724 0.750 0.500 CB 0.989 17 residues pruned to eliminate duplicates Z: 12 9.915 2.083 0.642 0.866 1.000 0.727 CB 0.640 12 residues pruned to eliminate duplicates Z: 18 11.509 2.106 0.168 0.697 0.882 0.471 CB 1.075 18 residues pruned to eliminate duplicates Z: 13 11.448 2.171 0.284 0.701 0.833 0.417 CB 1.184 13 residues pruned to eliminate duplicates Z: 6 6.576 2.333 0.361 0.441 1.000 0.200 CB 0.985 6 residues pruned to eliminate duplicates Z: 9 6.027 1.976 0.626 0.506 1.000 0.250 CB 0.659 7 residues pruned to eliminate duplicates Z: 12 16.560 2.165 0.569 0.772 1.000 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 10 6.868 1.955 0.179 0.359 0.889 0.333 CB 1.301 10 residues pruned to eliminate duplicates Z: 18 14.065 1.959 0.619 0.535 0.824 0.353 N 1.262 18 residues pruned to eliminate duplicates Z: 8 7.476 2.033 0.319 0.432 0.857 0.286 CB 1.320 8 residues pruned to eliminate duplicates Z: 14 13.499 2.045 0.588 0.511 0.769 0.385 N 1.482 14 residues pruned to eliminate duplicates Z: 12 4.767 1.765 0.535 0.341 0.727 0.273 N 0.867 Z: 9 12.884 1.803 0.516 0.801 0.875 0.750 CB 1.464 19 residues pruned to eliminate duplicates Z: 7 6.329 1.799 0.271 0.656 1.000 0.667 O 0.978 7 residues pruned to eliminate duplicates Z: 10 5.275 1.701 0.223 0.528 0.667 0.111 CB 1.233 10 residues pruned to eliminate duplicates Z: 8 4.309 1.878 0.006 0.582 0.714 0.286 CB 1.115 8 residues pruned to eliminate duplicates Z: 15 12.881 2.091 0.424 0.578 0.786 0.571 N 1.364 19 residues pruned to eliminate duplicates Z: 13 15.553 1.888 0.457 0.743 1.000 0.500 N 1.313 13 residues pruned to eliminate duplicates Z: 9 6.330 2.020 0.514 0.478 0.625 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 6.701 2.109 -0.037 0.512 0.875 0.500 CB 1.318 9 residues pruned to eliminate duplicates Z: 8 7.789 2.160 0.423 0.327 0.714 0.429 N 1.621 8 residues pruned to eliminate duplicates Z: 10 12.848 2.261 0.426 0.561 1.000 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 12.175 2.359 0.166 0.709 1.000 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 12 13.155 2.307 0.248 0.469 0.909 0.364 CB 1.564 12 residues pruned to eliminate duplicates Z: 11 18.958 2.324 0.689 0.578 0.900 0.500 CB 1.574 9 residues pruned to eliminate duplicates Z: 19 22.793 2.070 0.626 0.646 0.944 0.556 CB 1.474 18 residues pruned to eliminate duplicates Z: 14 16.787 1.995 0.994 0.590 0.923 0.385 CB 1.164 13 residues pruned to eliminate duplicates Z: 6 4.174 1.639 0.473 0.801 1.000 0.600 CB 0.594 6 residues pruned to eliminate duplicates Z: 7 5.265 1.791 0.075 0.632 1.000 0.500 N 0.987 7 residues pruned to eliminate duplicates Z: 11 10.670 1.818 0.347 0.634 1.000 0.600 N 1.215 11 residues pruned to eliminate duplicates Z: 10 11.369 1.882 0.255 0.796 1.000 0.556 CB 1.238 9 residues pruned to eliminate duplicates Z: 10 8.576 1.735 0.296 0.798 0.889 0.667 N 1.102 10 residues pruned to eliminate duplicates Z: 9 7.320 2.073 0.007 0.531 1.000 0.375 CB 1.202 9 residues pruned to eliminate duplicates Z: 10 10.716 2.019 0.490 0.554 0.889 0.444 N 1.268 10 residues pruned to eliminate duplicates Z: 14 10.138 1.900 0.418 0.497 0.846 0.692 N 1.237 14 residues pruned to eliminate duplicates Z: 12 10.222 2.047 0.298 0.618 0.909 0.636 N 1.141 12 residues pruned to eliminate duplicates Z: 8 7.459 1.769 0.546 0.577 0.857 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 7.039 1.895 0.279 0.636 0.900 0.700 CB 0.898 10 residues pruned to eliminate duplicates Z: 8 11.018 1.896 0.457 0.533 1.000 0.714 CB 1.461 8 residues pruned to eliminate duplicates Z: 12 8.624 1.878 0.358 0.654 0.909 0.545 CB 0.972 11 residues pruned to eliminate duplicates Z: 7 3.777 1.568 0.196 0.709 0.833 0.833 CB 0.816 Z: 8 7.889 1.667 0.684 0.582 0.714 0.571 CB 1.375 7 residues pruned to eliminate duplicates Z: 6 7.049 1.663 0.450 0.700 1.000 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 11 7.579 1.533 1.058 0.417 0.700 0.300 N 1.184 7 residues pruned to eliminate duplicates Z: 8 5.661 1.510 0.442 0.683 0.714 0.429 N 1.163 8 residues pruned to eliminate duplicates Z: 11 9.005 1.583 0.803 0.576 0.900 0.700 CB 1.030 12 residues pruned to eliminate duplicates Z: 9 8.333 1.498 0.655 0.703 0.875 0.750 CA 1.129 9 residues pruned to eliminate duplicates Z: 7 3.804 1.496 0.764 0.397 0.667 0.333 CB 0.984 Z: 10 8.494 1.491 0.913 0.748 0.889 0.889 CB 0.895 17 residues pruned to eliminate duplicates Z: 13 16.362 2.067 0.637 0.696 0.917 0.667 CB 1.273 13 residues pruned to eliminate duplicates Z: 7 12.427 1.955 0.805 0.664 0.833 0.667 CA 1.482 7 residues pruned to eliminate duplicates Z: 12 11.357 2.094 0.616 0.348 0.818 0.455 N 1.458 12 residues pruned to eliminate duplicates Z: 8 10.806 2.152 0.405 0.514 0.857 0.429 N 1.553 8 residues pruned to eliminate duplicates Z: 13 15.781 1.967 0.728 0.557 0.833 0.750 CB 1.522 15 residues pruned to eliminate duplicates Z: 11 14.305 1.842 1.339 0.740 0.800 0.500 N 1.059 11 residues pruned to eliminate duplicates Z: 7 10.934 2.126 0.578 0.648 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 7 7.022 2.272 1.023 0.355 0.667 0.333 CB 1.094 5 residues pruned to eliminate duplicates Z: 13 21.597 1.993 0.847 0.703 1.000 0.667 CA 1.408 13 residues pruned to eliminate duplicates Z: 9 9.301 1.883 0.748 0.529 0.750 0.375 N 1.295 9 residues pruned to eliminate duplicates Z: 6 6.723 1.975 0.276 0.563 0.800 0.600 CB 1.402 5 residues pruned to eliminate duplicates Z: 7 6.640 1.761 0.451 0.437 1.000 0.333 CB 1.132 7 residues pruned to eliminate duplicates Z: 7 3.938 1.737 0.281 0.256 0.833 0.333 CB 1.146 7 residues pruned to eliminate duplicates Z: 6 2.838 1.783 0.521 0.244 0.600 0.400 CB 1.049 6 residues pruned to eliminate duplicates Z: 9 5.723 1.619 0.494 0.732 1.000 0.750 CB 0.679 Z: 7 13.691 1.724 0.832 0.804 1.000 0.667 CB 1.357 9 residues pruned to eliminate duplicates Z: 7 13.040 1.688 0.802 0.843 1.000 1.000 N 1.303 7 residues pruned to eliminate duplicates Z: 6 6.515 1.768 0.235 0.785 0.800 0.600 N 1.298 5 residues pruned to eliminate duplicates Z: 6 7.478 1.796 0.541 0.875 1.000 0.800 N 0.879 6 residues pruned to eliminate duplicates Z: 8 6.187 1.745 0.322 0.495 0.857 0.429 CB 1.189 8 residues pruned to eliminate duplicates Z: 7 3.928 1.577 0.217 0.409 1.000 0.500 CB 0.920 Z: 9 9.122 1.883 0.166 0.558 1.000 0.625 CB 1.389 15 residues pruned to eliminate duplicates Z: 6 5.013 1.925 0.067 0.676 0.800 0.600 O 1.161 6 residues pruned to eliminate duplicates Z: 11 10.444 1.924 0.231 0.536 0.900 0.600 CB 1.495 14 residues pruned to eliminate duplicates Z: 8 5.558 1.552 0.177 0.631 1.000 0.429 O 1.017 8 residues pruned to eliminate duplicates Z: 10 7.496 1.993 0.095 0.418 0.778 0.444 CB 1.603 10 residues pruned to eliminate duplicates Z: 9 10.127 2.092 0.156 0.466 1.000 0.625 CB 1.533 11 residues pruned to eliminate duplicates Z: 8 10.929 2.143 0.434 0.474 0.857 0.714 CB 1.610 8 residues pruned to eliminate duplicates 332 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 8 E: 9 F: 9 G: 7 H: 7 I: 8 J: 6 K: 6 L: 7 M: 9 N: 7 O: 7 P: 7 Q: 11 R: 7 S: 8 T: 8 U: 11 V: 11 W: 10 X: 8 Y: 11 Z: 20 Z: 20 Z: 17 Z: 11 Z: 13 Z: 7 Z: 8 Z: 9 Z: 8 Z: 6 Z: 8 CC for partial structure against native data = 9.49 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.527, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.631, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.700 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.71 - 4.50 - 3.92 - 3.56 - 3.30 - 3.10 - 2.95 - 2.82 - 2.70 - 2.60 0.634 0.650 0.674 0.678 0.648 0.635 0.610 0.575 0.519 0.494 0.798 0.803 0.828 0.842 0.816 0.808 0.789 0.754 0.703 0.669 N 6982 7053 7018 6941 7017 7111 6684 6949 7468 6455 Estimated mean FOM = 0.612 Pseudo-free CC = 63.68 % Best trace (cycle 2 with CC 15.57%) was saved as ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 94.8 - FFTs and peak-searches 117.9 - Sphere of influence 4.7 - Rest of density modification 0.0 - Alpha-helix search 10626.5 - Tripeptide search 15824.9 - Chain tracing 0.0 - NCS analysis 372.8 - B-value refinement for trace 2.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 07:44:57 Total time: 27046.26 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 454.57 Used memory is bytes: 31304688