++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:25:11 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.ins Phases from ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.phi Native data from ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.hkl Listing output to ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.lst Phases output to ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.phs Poly-Ala trace output to ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 1 21 1 Allowed origin shift code: 2 48747 Reflections read from file ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.phi 48747 Reflections read from file ./2awa-2.7-parrot-noncs/2awa-2.7-parrot-noncs.hkl 48747 Unique data, highest resolution = 2.690 Angstroms Anisotropic scaling: intensities multiplied by -0.000049h^2 -0.000421k^2 +0.000222l^2 +0.000000kl -0.000765hl +0.000000hk 1281 Reflections with d > 2.890 and 0 in range 2.890 > d > 2.690 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 76 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.698 = 0.188, Contrast = 0.117, Connect. = 0.578 for dens.mod. cycle 1 = 0.196, Contrast = 0.224, Connect. = 0.592 for dens.mod. cycle 2 = 0.208, Contrast = 0.306, Connect. = 0.647 for dens.mod. cycle 3 = 0.223, Contrast = 0.366, Connect. = 0.675 for dens.mod. cycle 4 = 0.240, Contrast = 0.408, Connect. = 0.690 for dens.mod. cycle 5 = 0.257, Contrast = 0.438, Connect. = 0.697 for dens.mod. cycle 6 = 0.270, Contrast = 0.465, Connect. = 0.702 for dens.mod. cycle 7 = 0.277, Contrast = 0.487, Connect. = 0.707 for dens.mod. cycle 8 = 0.284, Contrast = 0.509, Connect. = 0.714 for dens.mod. cycle 9 = 0.292, Contrast = 0.525, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4735 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 1076 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.936 1.682 0.727 0.262 0.625 0.250 CB 1.263 B: 6 8.970 1.755 0.697 0.695 1.000 0.600 CB 1.127 C: 11 3.706 1.730 0.172 0.314 0.700 0.600 CB 1.014 D: 8 7.659 1.655 0.157 0.617 1.000 0.429 CB 1.354 E: 9 4.240 1.311 0.601 0.480 0.750 0.375 CB 0.971 F: 6 4.646 1.907 0.515 0.477 0.800 0.800 CB 0.921 G: 8 8.422 1.632 0.264 0.755 1.000 0.857 CB 1.229 7 residues pruned to eliminate duplicates H: 6 6.268 1.751 0.457 0.687 0.800 0.800 CB 1.157 I: 6 7.074 1.247 1.264 0.820 1.000 0.600 O 0.849 J: 8 5.269 1.669 0.674 0.361 0.857 0.571 CB 0.966 K: 8 12.029 1.624 0.832 0.837 1.000 0.429 CB 1.144 6 1.400 1.387 0.151 0.390 0.600 0.400 CB 0.735 ? L: 8 6.204 1.586 0.303 0.764 0.857 0.714 CB 1.047 M: 10 8.353 1.258 0.564 0.795 1.000 0.889 CB 1.093 N: 6 8.092 1.685 1.299 0.626 0.800 0.800 CB 1.037 O: 8 2.402 1.391 -0.149 0.368 1.000 0.571 CB 0.884 P: 9 4.470 1.497 0.595 0.271 0.750 0.375 CB 1.144 Q: 8 4.029 1.869 0.564 0.242 0.714 0.286 CB 0.982 R: 8 2.773 1.359 0.127 0.325 0.857 0.429 CB 0.968 S: 6 3.879 1.497 -0.109 0.833 0.800 0.800 O 1.219 T: 8 4.163 1.382 0.589 0.508 0.714 0.429 N 0.995 U: 7 6.032 1.529 0.334 0.689 0.833 0.833 N 1.220 V: 9 5.040 1.492 0.528 0.521 0.750 0.500 CB 1.021 W: 8 3.489 1.399 0.022 0.770 0.857 0.571 CB 0.847 X: 6 7.728 1.460 1.296 0.686 0.800 0.800 O 1.086 Y: 6 2.977 1.447 0.266 0.365 0.600 0.400 N 1.400 Z: 8 3.054 1.445 0.451 0.348 0.571 0.429 O 1.137 Z: 9 3.572 1.413 0.225 0.361 0.750 0.375 N 1.131 6 residues pruned to eliminate duplicates Z: 8 4.313 1.369 0.127 0.539 0.857 0.571 CB 1.187 Z: 8 7.879 1.790 0.734 0.313 0.857 0.571 CB 1.376 Z: 8 2.684 1.477 0.261 0.257 0.571 0.429 CB 1.260 Z: 9 6.781 1.397 0.190 0.782 1.000 0.875 CB 1.125 Z: 7 5.421 1.344 0.716 0.758 1.000 1.000 CB 0.763 7 residues pruned to eliminate duplicates Z: 6 4.309 1.622 -0.018 0.863 0.800 0.800 CB 1.110 Z: 8 4.532 1.401 0.403 0.447 0.857 0.429 N 1.073 Z: 7 7.728 1.590 0.570 0.669 0.833 0.667 N 1.297 9 residues pruned to eliminate duplicates Z: 8 5.942 1.602 0.494 0.453 0.857 0.571 CB 1.149 Z: 8 3.157 1.384 0.372 0.555 0.714 0.429 CB 0.834 Z: 6 3.954 1.558 0.129 0.396 1.000 0.600 CB 1.122 Z: 6 5.505 1.603 0.429 0.559 0.800 0.800 CB 1.268 Z: 12 3.940 1.465 0.441 0.263 0.727 0.364 CB 1.014 Z: 7 5.256 1.409 0.752 0.717 0.667 0.667 O 1.071 Z: 6 2.030 1.378 -0.094 0.332 1.000 0.400 CB 0.874 Z: 6 2.308 1.268 0.463 0.110 0.800 0.400 N 1.141 6 1.774 1.416 -0.117 0.734 0.800 0.600 CB 0.642 ? Z: 7 5.237 1.367 0.501 0.698 1.000 0.833 CB 0.870 Z: 6 2.848 1.184 0.215 0.541 1.000 0.800 CB 0.850 Z: 11 5.605 1.322 0.485 0.661 0.700 0.300 CB 1.110 Z: 8 4.532 1.502 0.283 0.463 0.857 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 11 3.007 1.636 0.032 0.249 0.700 0.400 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 4.213 1.405 0.205 0.476 1.000 0.600 N 1.140 Z: 7 2.320 1.442 0.117 0.544 0.667 0.667 CB 0.845 Z: 6 2.482 1.427 0.303 0.278 0.600 0.400 CB 1.280 Z: 13 4.278 1.557 0.630 0.238 0.750 0.417 CB 0.880 8 residues pruned to eliminate duplicates Z: 8 5.682 1.433 0.255 0.644 1.000 0.714 CB 1.044 Z: 6 5.149 1.349 0.652 0.713 0.800 0.600 C 1.065 Z: 6 2.528 1.405 0.420 0.272 0.800 0.200 CB 0.918 Z: 6 3.499 1.417 0.651 0.384 0.800 0.400 CA 0.946 Z: 9 2.538 1.282 0.450 0.348 0.875 0.500 CB 0.650 Z: 8 4.917 1.430 0.395 0.369 0.857 0.429 C 1.251 Z: 9 5.776 1.442 0.256 0.705 0.750 0.750 N 1.248 9 residues pruned to eliminate duplicates Z: 7 3.294 1.438 0.730 0.699 1.000 0.667 CB 0.451 Z: 10 5.280 1.365 0.563 0.315 0.889 0.444 CB 1.139 Z: 7 3.968 1.559 0.089 0.774 1.000 0.500 CB 0.749 Z: 7 3.297 1.324 0.317 0.784 1.000 1.000 CB 0.601 Z: 10 3.636 1.488 0.210 0.236 0.778 0.444 O 1.177 Z: 7 5.943 1.199 0.811 0.762 1.000 0.667 O 0.885 7 residues pruned to eliminate duplicates 7 1.560 1.276 0.389 0.254 0.667 0.333 CB 0.715 ? 7 1.237 1.523 -0.038 0.192 0.667 0.333 CB 0.747 ? Z: 6 3.947 1.307 0.470 0.750 0.800 0.600 CB 0.919 Z: 8 3.266 1.404 0.764 0.304 0.571 0.286 CB 1.084 Z: 13 3.304 1.628 0.300 0.244 0.750 0.333 CB 0.808 Z: 6 6.565 1.520 0.384 0.737 1.000 1.000 N 1.128 6 1.685 1.371 0.303 0.384 0.800 0.600 CB 0.597 ? 6 1.885 1.540 0.037 0.295 0.800 0.400 CB 0.830 ? Z: 10 6.097 1.701 0.320 0.342 0.778 0.556 O 1.381 8 residues pruned to eliminate duplicates 6 1.795 1.320 -0.182 0.497 0.800 0.600 CB 0.932 ? Z: 8 4.304 1.426 0.417 0.565 0.714 0.429 N 1.058 7 residues pruned to eliminate duplicates 6 1.657 1.159 0.447 0.626 0.800 0.400 CB 0.491 ? Z: 6 4.700 1.590 0.076 0.849 0.800 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 9 5.044 1.500 0.631 0.273 0.750 0.375 N 1.257 Z: 6 3.346 1.258 0.847 0.519 0.800 0.600 CB 0.790 Z: 6 2.603 1.492 0.717 0.294 0.600 0.400 CB 0.954 6 1.567 1.580 1.411 0.100 0.400 0.200 C 0.766 ? 7 1.788 1.283 0.944 0.244 0.500 0.333 N 0.787 ? Z: 7 2.205 1.925 -0.070 0.263 0.500 0.167 CB 1.317 Z: 11 4.236 1.371 0.315 0.792 0.800 0.700 CB 0.719 Z: 6 5.573 1.661 0.313 0.621 0.800 0.400 O 1.275 Z: 6 5.269 1.607 0.181 0.723 1.000 1.000 CB 1.015 6 residues pruned to eliminate duplicates Z: 8 3.189 1.374 0.034 0.591 0.857 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 16 3.872 1.480 0.651 0.131 0.667 0.400 N 0.973 Z: 10 4.060 1.490 0.388 0.271 0.778 0.444 N 1.091 Z: 8 3.506 1.297 0.596 0.318 0.857 0.429 N 0.913 Z: 8 4.936 1.834 0.443 0.290 0.714 0.429 N 1.250 Z: 6 2.932 1.381 0.288 0.321 0.800 0.400 O 1.124 Z: 6 3.666 1.737 0.294 0.455 0.800 0.600 O 0.955 5 residues pruned to eliminate duplicates Z: 6 2.181 1.345 0.055 0.334 1.000 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 8 2.280 1.352 0.544 0.282 0.429 0.286 CA 1.232 Z: 7 2.231 1.346 -0.053 0.402 1.000 0.667 CB 0.792 6 1.339 1.169 0.346 0.282 0.600 0.400 CB 0.811 ? Z: 6 4.017 1.372 0.518 0.471 1.000 0.800 CB 0.888 6 1.942 1.475 0.587 0.329 0.600 0.400 CB 0.746 ? Z: 7 2.908 1.375 0.266 0.434 0.667 0.500 C 1.095 Z: 7 2.253 1.349 0.128 0.515 0.667 0.667 CB 0.893 Z: 7 4.085 1.348 0.371 0.658 0.833 0.833 N 0.935 Z: 12 5.882 1.438 0.458 0.401 0.909 0.727 CB 1.032 Z: 10 3.595 1.419 0.020 0.408 0.778 0.444 N 1.173 Z: 7 3.543 1.518 0.465 0.371 0.667 0.500 CB 1.121 7 1.845 1.284 0.121 0.506 0.667 0.500 N 0.780 ? 7 1.833 1.322 0.098 0.238 0.667 0.500 N 1.048 ? Z: 9 3.077 1.498 0.316 0.380 0.750 0.125 CB 0.836 Z: 12 3.713 1.392 0.576 0.353 0.636 0.545 N 0.941 6 1.633 1.372 -0.124 0.564 0.800 0.800 CB 0.715 ? Z: 10 4.357 1.364 0.413 0.377 0.889 0.556 CB 0.967 Z: 7 3.212 1.398 0.725 0.228 0.667 0.333 N 1.121 6 1.975 1.488 -0.068 0.521 0.800 0.800 CB 0.780 ? 6 0.945 1.032 0.304 0.396 0.800 0.600 CB 0.439 ? Z: 9 3.811 1.498 0.108 0.531 0.875 0.625 CB 0.900 Z: 6 4.603 1.328 0.695 0.591 0.800 0.800 CB 1.048 Z: 9 2.409 1.367 0.789 0.275 0.500 0.375 CB 0.899 Z: 6 3.829 1.696 0.232 0.540 0.800 0.400 CB 0.985 6 residues pruned to eliminate duplicates Z: 8 2.269 1.439 0.506 0.232 0.714 0.143 CB 0.757 8 residues pruned to eliminate duplicates Z: 7 2.850 1.328 0.485 0.395 0.833 0.500 C 0.791 Z: 10 4.991 1.420 0.396 0.394 0.778 0.444 N 1.207 6 0.699 1.289 0.427 0.177 0.400 0.400 N 0.627 ? Z: 8 3.844 1.405 -0.041 0.565 0.857 0.571 CB 1.181 Z: 7 3.463 1.297 0.572 0.612 0.667 0.667 CB 0.936 Z: 6 2.682 1.422 1.089 0.828 0.800 0.600 CB 0.380 6 residues pruned to eliminate duplicates Z: 9 4.656 1.354 0.510 0.423 0.875 0.375 N 0.997 Z: 9 3.888 1.574 0.248 0.463 0.875 0.750 CB 0.830 9 residues pruned to eliminate duplicates Z: 9 4.772 1.515 0.318 0.367 0.875 0.500 N 1.114 7 1.751 1.256 0.370 0.248 0.667 0.500 CB 0.833 ? Z: 11 3.687 1.405 0.545 0.165 0.700 0.300 N 1.153 Z: 7 4.387 1.067 0.639 0.784 1.000 0.667 CB 0.797 10 1.876 1.418 0.155 0.169 0.667 0.444 CB 0.857 ? Z: 10 8.500 1.648 0.720 0.350 0.889 0.111 CA 1.323 Z: 7 3.745 1.308 0.499 0.510 0.833 0.333 CB 0.926 Z: 6 2.356 1.307 0.057 0.427 0.800 0.600 O 1.028 Z: 7 3.683 1.734 0.597 0.221 0.833 0.333 CB 0.904 9 residues pruned to eliminate duplicates 7 1.878 1.185 0.098 0.225 0.833 0.333 CB 0.975 ? Z: 7 3.295 1.366 0.191 0.538 1.000 0.500 CB 0.796 Z: 6 3.649 1.406 0.207 0.594 1.000 0.600 CB 0.879 Z: 9 2.151 1.194 0.272 0.259 0.875 0.500 N 0.753 Z: 14 3.070 1.593 0.137 0.123 0.692 0.385 CB 1.090 Z: 8 6.111 1.576 0.248 0.832 0.857 0.571 O 1.030 Z: 9 3.044 1.381 0.210 0.272 0.750 0.250 N 1.112 Z: 9 4.615 1.461 0.700 0.504 0.625 0.375 CB 1.047 Z: 6 2.080 1.375 0.361 0.146 0.800 0.000 CB 0.961 5 residues pruned to eliminate duplicates Z: 11 2.964 1.159 0.198 0.291 0.900 0.300 O 0.948 Z: 6 2.218 1.163 0.544 0.712 1.000 0.800 CB 0.456 Z: 9 3.541 1.324 0.203 0.370 0.875 0.500 N 1.033 Z: 6 3.025 1.352 0.371 0.513 0.800 0.600 CB 0.900 Z: 8 3.404 1.197 0.583 0.471 0.714 0.714 N 0.979 Z: 8 4.401 1.398 0.979 0.366 0.571 0.286 CA 1.215 Z: 6 4.542 1.366 0.414 0.699 0.800 0.600 CB 1.097 Z: 7 3.413 1.448 0.336 0.399 0.833 0.500 CB 0.962 Z: 6 4.137 1.238 0.724 0.760 1.000 0.600 CA 0.688 Z: 9 4.488 1.368 0.377 0.615 0.875 0.625 CB 0.864 7 1.932 1.359 0.433 0.083 0.667 0.167 CB 1.042 ? Z: 16 4.086 1.411 0.303 0.348 0.733 0.467 CB 0.923 Z: 7 4.064 1.270 0.482 0.760 0.833 0.833 CB 0.839 3 residues pruned to eliminate duplicates Z: 10 3.414 1.747 0.486 0.244 0.778 0.556 CB 0.758 Z: 16 3.894 1.365 0.219 0.299 0.800 0.400 CB 0.946 Z: 12 3.520 1.314 0.210 0.262 0.818 0.455 N 1.071 Z: 10 2.105 1.307 0.070 0.234 0.778 0.333 CB 0.878 Z: 7 2.701 1.399 0.367 0.083 0.833 0.833 N 1.185 8 0.822 1.160 0.037 0.255 0.714 0.143 N 0.479 ? Z: 8 4.009 1.300 0.336 0.492 0.857 0.429 N 1.026 6 1.895 1.256 0.429 0.451 0.600 0.600 CB 0.827 ? Z: 6 2.102 1.166 0.800 0.299 0.600 0.400 N 0.934 Z: 6 2.301 1.411 0.064 0.381 1.000 0.600 CB 0.778 Z: 6 3.362 1.217 0.224 0.461 1.000 0.600 N 1.050 6 1.229 0.982 0.609 0.295 0.800 0.400 O 0.547 ? Z: 7 3.427 1.359 0.251 0.488 0.833 0.667 CB 1.000 Z: 8 2.662 1.257 0.456 0.499 0.714 0.571 CB 0.771 Z: 7 2.699 1.160 0.206 0.813 1.000 0.667 CB 0.600 Z: 6 2.597 1.538 0.337 0.301 0.600 0.200 CB 1.175 Z: 6 3.116 1.231 0.267 0.655 1.000 0.800 CB 0.774 362 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 8 D: 10 E: 6 F: 8 G: 7 H: 8 I: 8 J: 7 K: 8 L: 6 M: 7 N: 7 O: 8 P: 6 Q: 9 R: 6 S: 6 T: 6 U: 6 V: 6 W: 7 X: 6 Y: 10 Z: 6 Z: 6 Z: 11 Z: 7 Z: 6 Z: 7 Z: 6 Z: 8 Z: 9 Z: 11 Z: 6 Z: 8 Z: 6 Z: 9 Z: 11 Z: 16 Z: 7 Z: 7 Z: 6 Z: 6 Z: 6 Z: 7 Z: 9 CC for partial structure against native data = 8.66 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.395, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.459, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.513, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.532, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.546, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4318 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 1009 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.444 2.109 0.048 0.647 1.000 0.800 CB 1.665 B: 8 9.329 1.874 0.347 0.753 0.857 0.714 CB 1.301 C: 9 13.182 1.923 0.295 0.857 1.000 0.875 CB 1.379 D: 7 10.025 1.717 1.377 0.516 0.833 0.500 CA 1.184 E: 8 3.128 1.743 0.097 0.544 0.714 0.429 CB 0.829 F: 11 13.800 1.795 0.687 0.804 0.900 0.500 CB 1.228 G: 15 6.038 1.687 0.136 0.324 0.786 0.286 N 1.301 H: 8 9.261 1.790 0.459 0.805 0.857 0.857 CB 1.199 8 residues pruned to eliminate duplicates I: 6 6.947 1.836 0.260 0.666 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates J: 6 2.730 1.783 -0.306 0.681 1.000 0.400 CB 0.835 6 residues pruned to eliminate duplicates K: 6 6.744 1.810 0.298 0.342 1.000 0.600 N 1.526 L: 7 9.904 1.912 0.066 0.897 1.000 1.000 CB 1.421 M: 7 11.391 2.028 0.058 0.898 1.000 1.000 N 1.551 N: 6 8.667 1.537 0.580 0.810 1.000 0.800 CB 1.218 O: 7 4.314 1.730 0.137 0.516 0.667 0.667 CB 1.322 7 residues pruned to eliminate duplicates P: 8 6.602 1.882 0.052 0.710 0.857 0.571 CB 1.215 8 residues pruned to eliminate duplicates Q: 8 6.333 1.735 0.378 0.574 0.714 0.714 O 1.306 R: 12 10.256 1.789 0.532 0.449 0.909 0.455 CB 1.308 S: 6 6.694 1.768 0.377 0.703 1.000 0.800 CB 1.022 T: 8 10.714 1.932 0.225 0.885 1.000 0.857 CB 1.236 7 residues pruned to eliminate duplicates U: 8 7.179 1.910 0.585 0.463 0.714 0.429 CB 1.303 V: 6 6.391 1.916 0.378 0.581 0.800 0.600 CB 1.252 W: 6 11.738 1.873 0.564 0.770 1.000 0.800 CB 1.411 5 residues pruned to eliminate duplicates X: 7 3.646 1.774 0.199 0.749 1.000 0.833 CB 0.560 Y: 15 6.062 1.678 0.135 0.389 0.714 0.571 N 1.341 15 residues pruned to eliminate duplicates Z: 6 3.173 1.736 -0.221 0.618 1.000 0.600 CB 0.939 Z: 6 3.310 1.690 -0.026 0.671 1.000 0.600 CB 0.768 Z: 6 8.050 1.788 0.561 0.636 0.800 0.400 O 1.419 6 residues pruned to eliminate duplicates Z: 6 4.557 1.726 -0.050 0.628 1.000 0.600 CB 1.102 Z: 13 6.779 1.700 0.437 0.339 0.750 0.500 CB 1.273 Z: 7 6.083 1.475 0.494 0.799 0.833 0.833 CB 1.041 Z: 8 5.905 1.663 0.734 0.531 0.571 0.571 O 1.314 8 residues pruned to eliminate duplicates Z: 7 5.208 1.634 -0.021 0.862 1.000 0.833 CB 0.976 Z: 6 3.380 1.644 0.262 0.516 0.800 0.400 CB 0.897 Z: 7 5.338 1.620 0.307 0.528 1.000 0.667 N 1.001 Z: 12 4.814 1.546 0.189 0.386 0.818 0.273 CB 1.089 Z: 6 8.088 1.706 0.329 0.833 1.000 0.800 CB 1.197 Z: 10 11.237 1.691 0.602 0.790 0.889 0.556 O 1.206 Z: 8 6.954 1.717 0.541 0.835 0.714 0.714 CB 1.041 Z: 6 4.741 1.628 0.416 0.477 0.800 0.400 CB 1.177 Z: 10 8.153 1.795 0.411 0.855 0.889 0.667 CB 0.890 Z: 8 4.334 1.587 0.147 0.396 0.857 0.714 N 1.172 8 residues pruned to eliminate duplicates Z: 12 12.117 1.627 0.843 0.792 0.909 0.545 CB 1.037 10 residues pruned to eliminate duplicates Z: 7 2.705 1.648 0.461 0.280 0.500 0.500 CB 1.176 Z: 11 10.877 1.858 0.442 0.826 0.900 0.800 CB 1.076 10 residues pruned to eliminate duplicates Z: 8 14.583 1.964 0.332 0.901 1.000 1.000 O 1.503 8 residues pruned to eliminate duplicates Z: 9 4.588 1.683 0.318 0.358 0.750 0.250 CB 1.137 Z: 11 11.774 1.681 0.764 0.797 0.700 0.600 CB 1.384 11 residues pruned to eliminate duplicates Z: 8 9.887 1.782 0.738 0.629 1.000 0.714 CB 1.068 Z: 8 4.287 1.530 0.487 0.333 0.857 0.286 CB 0.998 6 1.498 1.244 0.456 0.298 0.600 0.600 N 0.772 ? Z: 6 6.587 1.695 0.365 0.764 0.800 0.800 O 1.260 Z: 9 9.726 1.720 0.689 0.793 1.000 0.625 CB 0.915 6 residues pruned to eliminate duplicates Z: 7 7.382 1.792 0.287 0.758 1.000 0.833 CB 1.039 7 residues pruned to eliminate duplicates Z: 9 3.493 1.422 0.524 0.472 0.750 0.500 CB 0.782 Z: 8 9.953 1.995 -0.019 0.832 1.000 1.000 CB 1.443 Z: 6 4.105 1.716 0.077 0.580 1.000 0.600 CB 0.920 Z: 15 6.008 1.545 0.661 0.355 0.643 0.357 CB 1.138 Z: 8 7.094 1.616 0.597 0.549 0.714 0.571 O 1.386 Z: 6 6.864 1.880 -0.044 0.668 1.000 0.800 CB 1.462 6 residues pruned to eliminate duplicates Z: 6 4.028 1.950 0.046 0.557 0.600 0.600 CB 1.392 Z: 7 3.485 1.863 -0.174 0.248 0.833 0.333 CB 1.483 Z: 9 4.814 1.680 0.212 0.454 0.750 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 6 3.744 1.759 0.513 0.511 0.800 0.400 CB 0.778 Z: 6 3.308 1.365 0.663 0.647 0.800 0.400 CB 0.710 Z: 6 6.188 1.619 0.815 0.809 1.000 0.800 CB 0.720 Z: 8 3.484 1.634 0.066 0.421 0.857 0.429 CB 0.958 Z: 13 7.126 1.949 0.255 0.310 0.667 0.417 CB 1.558 6 residues pruned to eliminate duplicates Z: 6 5.477 1.440 0.764 0.550 1.000 0.600 N 0.919 Z: 7 9.439 1.424 0.904 0.707 1.000 0.500 O 1.177 Z: 12 5.786 1.729 -0.018 0.423 0.818 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 8 3.623 1.799 0.071 0.376 0.857 0.429 CB 0.947 7 residues pruned to eliminate duplicates Z: 6 4.116 1.769 0.035 0.655 1.000 0.800 CB 0.870 6 residues pruned to eliminate duplicates Z: 6 8.489 1.595 0.269 0.775 1.000 0.800 CB 1.471 Z: 7 5.503 1.886 0.373 0.319 0.833 0.500 CB 1.272 Z: 9 6.455 1.877 0.233 0.336 0.750 0.625 CB 1.573 Z: 6 9.020 1.764 0.581 0.632 0.800 0.400 O 1.598 5 residues pruned to eliminate duplicates 7 1.678 1.442 0.375 0.451 0.667 0.333 CB 0.545 ? Z: 11 5.038 1.593 0.584 0.307 0.700 0.600 O 1.118 10 residues pruned to eliminate duplicates Z: 9 6.721 1.719 0.878 0.415 0.625 0.375 CB 1.287 Z: 11 3.982 1.543 0.136 0.346 0.700 0.500 N 1.213 11 residues pruned to eliminate duplicates Z: 6 4.344 1.661 0.289 0.392 1.000 0.400 CB 1.016 Z: 11 4.838 1.682 0.317 0.319 0.800 0.100 CB 1.053 Z: 12 7.066 1.635 0.305 0.685 0.818 0.545 CB 1.030 12 residues pruned to eliminate duplicates Z: 13 9.335 1.555 0.506 0.796 0.833 0.500 CB 1.065 Z: 6 4.036 1.636 0.376 0.468 0.800 0.600 CB 1.035 Z: 6 2.977 1.449 0.716 0.477 0.600 0.600 CB 0.913 Z: 8 4.086 1.331 0.840 0.398 0.714 0.571 O 0.983 Z: 6 4.007 1.379 0.404 0.666 0.800 0.600 C 0.992 Z: 12 7.003 1.697 0.343 0.469 0.727 0.364 N 1.314 Z: 7 5.076 1.656 0.211 0.837 0.833 0.667 CB 0.928 7 residues pruned to eliminate duplicates Z: 6 7.561 1.743 0.347 0.788 0.800 0.600 N 1.398 6 residues pruned to eliminate duplicates Z: 6 6.558 1.451 0.316 0.884 1.000 1.000 CB 1.110 6 residues pruned to eliminate duplicates Z: 8 2.639 1.597 -0.023 0.400 0.714 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 3.050 1.590 0.157 0.242 0.833 0.500 CB 1.095 Z: 6 8.208 1.540 0.720 0.810 1.000 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 6 2.907 1.494 0.267 0.362 0.600 0.600 O 1.327 Z: 8 9.194 1.845 0.141 0.787 0.857 0.857 CB 1.496 8 residues pruned to eliminate duplicates Z: 7 3.233 1.561 0.907 0.213 0.667 0.333 N 0.933 Z: 8 7.110 1.599 0.731 0.877 0.857 0.857 CB 0.822 8 residues pruned to eliminate duplicates Z: 8 4.336 1.594 0.603 0.520 0.714 0.286 CB 0.881 Z: 11 5.849 1.776 0.212 0.467 0.700 0.500 CB 1.269 8 residues pruned to eliminate duplicates Z: 11 10.161 1.870 0.270 0.841 0.900 0.700 CB 1.121 11 residues pruned to eliminate duplicates Z: 7 3.825 1.921 -0.182 0.329 1.000 0.333 CB 1.200 Z: 8 2.220 1.579 0.108 0.128 0.714 0.143 CB 1.070 Z: 6 3.343 1.514 0.506 0.596 0.800 0.600 CB 0.748 Z: 8 3.859 1.586 0.783 0.260 0.571 0.429 CB 1.188 Z: 6 2.833 1.575 0.491 0.464 0.800 0.400 CB 0.699 Z: 7 4.796 1.576 0.278 0.446 1.000 0.667 CB 1.028 Z: 8 2.960 1.306 0.331 0.289 0.857 0.429 CB 0.952 Z: 11 2.592 1.614 0.029 0.246 0.700 0.400 CB 0.945 Z: 6 3.099 1.792 -0.199 0.711 0.800 0.600 CB 0.998 Z: 8 6.645 1.932 0.177 0.547 0.714 0.571 CB 1.477 Z: 7 2.512 1.549 -0.012 0.421 0.667 0.333 CB 1.091 Z: 8 10.053 1.735 0.475 0.701 1.000 0.857 CB 1.237 8 residues pruned to eliminate duplicates 6 1.468 1.403 0.214 0.198 0.800 0.200 CB 0.690 ? Z: 9 4.458 1.562 0.605 0.321 0.750 0.500 CB 1.021 7 1.740 1.506 0.475 0.252 0.667 0.333 CB 0.637 ? Z: 6 2.984 1.482 0.548 0.273 0.800 0.600 N 0.941 6 1.629 1.589 0.555 0.323 0.600 0.400 CB 0.597 ? Z: 6 4.057 1.445 0.584 0.402 1.000 0.600 CB 0.879 Z: 7 5.985 1.781 0.010 0.666 0.833 0.500 O 1.397 6 residues pruned to eliminate duplicates Z: 7 6.579 1.625 0.664 0.414 0.833 0.500 N 1.304 6 residues pruned to eliminate duplicates Z: 10 7.955 1.721 0.558 0.451 0.778 0.444 CB 1.337 11 residues pruned to eliminate duplicates Z: 6 3.556 1.680 0.435 0.517 0.600 0.600 O 1.081 Z: 7 2.868 1.458 0.092 0.369 0.833 0.667 CB 1.016 Z: 9 7.734 1.568 0.749 0.714 0.875 0.750 CB 0.939 9 residues pruned to eliminate duplicates Z: 6 2.842 1.611 0.605 0.289 0.600 0.400 N 1.038 Z: 8 8.519 1.737 0.230 0.637 1.000 0.571 CB 1.326 6 1.600 1.179 0.985 0.774 0.800 0.400 CB 0.300 ? Z: 7 3.704 1.444 0.703 0.245 0.833 0.333 CB 0.990 Z: 12 4.264 1.647 -0.064 0.418 0.909 0.455 CB 0.998 Z: 9 3.541 1.649 0.439 0.167 0.625 0.250 CB 1.266 9 residues pruned to eliminate duplicates Z: 14 4.069 1.454 0.301 0.490 0.692 0.462 CB 0.871 Z: 13 5.859 1.712 0.344 0.382 0.750 0.500 CB 1.112 13 residues pruned to eliminate duplicates Z: 9 8.942 1.959 -0.005 0.684 0.875 0.625 CB 1.565 8 residues pruned to eliminate duplicates Z: 8 4.131 1.766 0.308 0.298 0.714 0.571 CB 1.185 Z: 7 7.970 1.744 0.573 0.679 0.833 0.833 CB 1.207 7 residues pruned to eliminate duplicates Z: 6 5.866 1.677 0.741 0.444 0.800 0.800 N 1.189 Z: 6 3.179 1.711 0.327 0.298 0.600 0.600 CB 1.308 Z: 6 4.531 1.769 0.020 0.505 0.800 0.400 CB 1.398 Z: 6 5.262 1.338 1.050 0.609 0.800 0.600 O 0.967 Z: 9 9.883 1.943 0.140 0.718 0.875 0.750 CB 1.480 9 residues pruned to eliminate duplicates Z: 9 3.270 1.805 0.263 0.347 0.625 0.625 CB 0.958 Z: 8 3.383 1.057 0.981 0.826 1.000 0.857 N 0.460 6 1.515 1.659 -0.060 0.152 0.600 0.400 CB 1.109 ? Z: 7 9.250 1.502 0.656 0.818 1.000 0.667 O 1.152 8 residues pruned to eliminate duplicates Z: 9 3.663 1.621 0.399 0.322 0.750 0.500 CB 0.926 Z: 8 4.425 1.340 0.844 0.349 0.714 0.571 CB 1.116 7 residues pruned to eliminate duplicates Z: 11 10.442 1.792 0.178 0.859 1.000 0.600 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 2.284 1.273 0.202 0.219 0.714 0.429 CB 1.098 Z: 12 4.476 1.595 0.101 0.314 0.727 0.455 CB 1.298 12 residues pruned to eliminate duplicates Z: 6 2.689 1.404 0.602 0.189 0.800 0.600 CB 0.970 Z: 6 5.095 1.652 0.398 0.650 0.800 0.600 CB 1.072 Z: 6 2.451 1.142 0.347 0.539 0.800 0.600 CB 0.857 Z: 7 8.078 1.554 0.350 0.707 1.000 0.667 CB 1.302 Z: 6 7.027 1.432 0.906 0.718 0.800 0.400 O 1.182 Z: 7 4.606 1.174 0.575 0.808 1.000 0.667 N 0.778 Z: 7 8.109 1.634 0.362 0.811 1.000 0.667 N 1.134 14 residues pruned to eliminate duplicates Z: 6 3.009 1.391 0.451 0.284 0.800 0.600 CB 1.062 Z: 8 3.737 1.643 0.434 0.316 0.857 0.286 CB 0.857 Z: 10 3.895 1.836 0.240 0.335 0.667 0.333 CB 1.024 10 residues pruned to eliminate duplicates Z: 11 6.803 1.616 0.470 0.402 0.900 0.300 O 1.115 10 residues pruned to eliminate duplicates Z: 7 4.793 1.719 0.310 0.580 0.833 0.333 CB 0.965 7 residues pruned to eliminate duplicates Z: 6 5.916 1.748 0.249 0.756 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 8 6.939 1.602 0.552 0.646 0.857 0.571 CB 1.074 7 residues pruned to eliminate duplicates Z: 13 3.536 1.388 0.434 0.282 0.750 0.333 CB 0.874 7 residues pruned to eliminate duplicates Z: 11 3.580 1.610 -0.022 0.215 0.900 0.400 CB 1.117 Z: 6 9.023 1.789 0.143 0.832 1.000 1.000 CB 1.483 6 residues pruned to eliminate duplicates Z: 6 2.350 1.234 0.494 0.484 0.800 0.400 CB 0.724 Z: 6 4.920 1.370 0.322 0.776 1.000 0.600 O 0.952 Z: 8 3.684 1.531 0.040 0.378 0.857 0.571 CB 1.162 7 1.947 1.181 0.309 0.339 0.667 0.333 N 0.920 ? Z: 11 3.969 1.376 0.540 0.365 1.000 0.500 N 0.685 8 residues pruned to eliminate duplicates Z: 10 9.610 1.769 0.614 0.704 0.778 0.556 CB 1.199 11 residues pruned to eliminate duplicates Z: 6 2.328 1.382 0.181 0.299 0.800 0.400 CB 0.998 Z: 7 2.242 1.492 0.261 0.377 0.833 0.667 CB 0.665 Z: 7 2.954 1.369 0.436 0.436 0.833 0.500 CB 0.786 Z: 7 4.923 1.778 0.255 0.407 0.833 0.500 CB 1.192 Z: 9 4.989 1.527 0.496 0.640 0.750 0.500 CB 0.903 9 residues pruned to eliminate duplicates Z: 7 7.931 1.765 0.291 0.859 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 10 9.501 1.833 0.187 0.800 1.000 0.889 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 4.895 1.622 0.604 0.648 0.800 0.400 N 0.916 Z: 7 2.444 1.586 -0.059 0.229 0.833 0.167 CB 1.101 Z: 6 4.832 1.680 0.318 0.376 0.800 0.800 CB 1.393 Z: 12 5.903 1.601 0.437 0.355 0.818 0.364 CB 1.106 Z: 7 3.405 1.582 0.339 0.339 0.667 0.667 N 1.173 Z: 6 2.900 1.774 -0.289 0.461 0.800 0.400 N 1.337 6 residues pruned to eliminate duplicates Z: 6 10.102 1.679 0.705 0.729 1.000 1.000 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 4.518 1.278 0.617 0.597 0.875 0.500 CB 0.805 7 1.620 1.436 0.129 0.248 0.500 0.500 CB 1.089 ? Z: 12 7.662 1.764 0.296 0.626 0.909 0.636 CB 0.987 Z: 12 5.071 1.721 0.303 0.416 0.818 0.364 N 0.910 9 residues pruned to eliminate duplicates Z: 7 4.403 1.783 0.091 0.482 0.833 0.500 CB 1.129 7 residues pruned to eliminate duplicates 6 1.599 1.384 0.411 0.352 0.600 0.400 O 0.716 ? Z: 6 4.093 1.655 -0.122 0.558 1.000 0.600 CB 1.190 Z: 9 2.798 1.430 0.228 0.306 0.625 0.250 CB 1.118 7 0.722 1.220 0.079 0.286 0.667 0.333 CB 0.428 ? Z: 7 10.122 1.645 0.814 0.540 1.000 0.333 CB 1.331 9 residues pruned to eliminate duplicates Z: 9 4.845 1.576 0.268 0.320 1.000 0.625 CB 1.046 Z: 6 3.931 1.633 0.365 0.333 1.000 0.600 CB 0.947 Z: 7 4.436 1.716 0.002 0.525 0.833 0.333 CB 1.234 Z: 11 3.363 1.283 0.269 0.532 0.700 0.400 N 0.904 Z: 6 4.988 1.449 0.766 0.337 1.000 0.800 CB 1.042 Z: 6 4.072 1.617 0.135 0.328 1.000 0.400 CB 1.198 Z: 7 4.237 1.480 0.266 0.284 1.000 0.667 CB 1.177 Z: 8 2.780 1.195 0.267 0.291 0.857 0.714 CB 1.023 Z: 11 4.184 1.662 0.248 0.297 0.800 0.500 CB 1.000 14 residues pruned to eliminate duplicates 8 1.603 1.486 0.506 0.212 0.571 0.429 CB 0.666 ? Z: 11 9.284 1.869 0.382 0.785 0.900 0.900 CB 0.983 11 residues pruned to eliminate duplicates Z: 7 3.052 1.573 0.570 0.296 0.500 0.500 O 1.268 Z: 8 3.829 1.425 0.095 0.491 0.857 0.571 CB 1.092 Z: 9 12.694 1.755 0.673 0.773 0.875 0.625 CB 1.371 9 residues pruned to eliminate duplicates Z: 6 5.151 1.634 1.139 0.616 0.600 0.400 CB 0.985 5 residues pruned to eliminate duplicates Z: 8 7.434 1.875 0.209 0.581 0.857 0.571 CB 1.338 7 residues pruned to eliminate duplicates Z: 11 3.699 1.559 0.398 0.210 0.700 0.300 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 5.557 1.813 0.338 0.407 0.727 0.545 CB 1.047 8 residues pruned to eliminate duplicates Z: 6 2.110 1.434 -0.327 0.693 0.800 0.600 N 1.024 Z: 8 9.655 1.564 0.666 0.841 1.000 0.857 CB 1.045 7 residues pruned to eliminate duplicates Z: 11 9.241 1.765 0.391 0.509 0.900 0.600 CB 1.310 9 residues pruned to eliminate duplicates Z: 7 4.070 1.312 0.567 0.693 0.667 0.667 CB 1.016 Z: 11 10.973 1.770 0.371 0.625 0.900 0.400 CB 1.412 11 residues pruned to eliminate duplicates 6 1.815 1.219 -0.218 0.317 1.000 0.400 N 1.042 ? Z: 7 3.843 1.723 0.260 0.257 0.833 0.833 N 1.146 Z: 8 6.406 1.496 0.771 0.492 0.857 0.429 CB 1.075 Z: 7 2.267 1.381 0.765 0.246 0.500 0.333 CB 1.018 Z: 8 2.966 1.549 0.766 0.101 0.714 0.286 CB 0.955 8 residues pruned to eliminate duplicates Z: 7 4.435 1.362 0.371 0.868 1.000 1.000 CB 0.709 Z: 8 2.064 1.408 0.475 0.184 0.571 0.143 N 0.960 6 1.872 1.336 0.391 0.292 0.600 0.400 O 0.948 ? Z: 8 3.231 1.567 0.381 0.592 0.714 0.571 CB 0.723 Z: 7 2.674 1.607 0.107 0.488 0.833 0.333 CB 0.745 7 residues pruned to eliminate duplicates Z: 6 2.209 1.319 0.508 0.434 1.000 0.400 CB 0.531 Z: 7 2.836 1.258 1.097 0.249 0.667 0.500 CB 0.879 Z: 6 3.548 1.336 0.365 0.558 1.000 0.800 N 0.823 Z: 7 2.482 1.371 0.224 0.384 0.667 0.500 CB 1.025 Z: 7 4.176 1.594 0.762 0.653 0.667 0.500 CB 0.789 Z: 8 4.205 1.434 0.661 0.265 0.857 0.429 N 1.018 7 1.613 1.343 -0.168 0.295 0.833 0.333 CB 0.889 ? Z: 14 5.044 1.543 0.348 0.277 0.692 0.385 O 1.250 14 residues pruned to eliminate duplicates 6 0.709 1.306 0.073 0.384 0.600 0.400 N 0.427 ? Z: 6 2.096 1.310 0.537 0.335 0.600 0.400 CA 0.929 Z: 6 2.463 1.372 0.639 0.318 0.600 0.400 O 0.998 6 0.874 1.588 0.074 0.333 0.400 0.400 CB 0.687 ? Z: 6 3.731 1.530 0.737 0.375 0.600 0.200 O 1.197 Z: 6 6.767 1.785 0.209 0.793 0.800 0.800 N 1.355 6 residues pruned to eliminate duplicates 6 1.760 1.482 0.478 0.272 0.800 0.400 CB 0.582 ? Z: 6 3.857 1.155 0.767 0.504 1.000 0.400 N 0.842 Z: 6 4.620 1.549 0.634 0.399 0.800 0.400 N 1.136 Z: 7 2.946 1.511 0.172 0.409 0.833 0.333 N 0.897 Z: 7 2.080 1.510 -0.120 0.272 0.667 0.667 CB 1.242 6 1.306 1.116 0.427 0.473 0.600 0.600 N 0.629 ? Z: 6 2.787 1.097 0.313 0.830 1.000 0.800 CB 0.651 8 1.320 1.334 0.250 0.296 0.429 0.286 CB 0.878 ? Z: 7 3.518 1.379 0.235 0.393 0.833 0.333 N 1.132 6 residues pruned to eliminate duplicates Z: 8 4.325 1.494 0.536 0.332 0.714 0.429 CB 1.198 Z: 7 2.894 1.584 0.515 0.172 0.500 0.500 N 1.466 Using tripeptides from previous cycle as seeds Z: 6 6.385 1.551 0.295 0.706 1.000 0.600 CB 1.178 Z: 7 8.692 1.964 0.155 0.815 0.833 0.833 N 1.428 6 residues pruned to eliminate duplicates Z: 6 5.236 1.817 -0.187 0.789 1.000 1.000 CB 1.230 6 residues pruned to eliminate duplicates Z: 9 8.858 1.906 0.305 0.696 0.875 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 10.233 1.922 0.192 0.824 1.000 0.667 N 1.377 7 residues pruned to eliminate duplicates Z: 7 11.114 1.701 0.482 0.850 1.000 0.833 N 1.333 7 residues pruned to eliminate duplicates Z: 9 8.398 1.826 0.323 0.693 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 9 11.262 1.920 0.483 0.647 1.000 0.625 CB 1.219 9 residues pruned to eliminate duplicates Z: 11 5.984 1.663 0.582 0.471 0.800 0.500 CB 0.926 11 residues pruned to eliminate duplicates Z: 12 8.723 1.726 0.336 0.673 0.818 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 17 10.582 1.653 0.600 0.556 0.875 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 11 12.527 1.800 0.608 0.780 0.900 0.900 CB 1.188 11 residues pruned to eliminate duplicates Z: 14 10.196 1.626 0.905 0.562 0.846 0.538 N 1.016 14 residues pruned to eliminate duplicates Z: 11 6.734 1.680 0.422 0.488 0.800 0.400 N 1.128 11 residues pruned to eliminate duplicates Z: 6 5.659 1.846 0.909 0.433 0.800 0.200 CB 0.963 4 residues pruned to eliminate duplicates Z: 9 4.257 1.562 0.266 0.560 0.625 0.000 CB 1.150 Z: 7 6.749 1.628 0.610 0.485 0.833 0.833 N 1.280 Z: 6 3.720 1.377 0.550 0.486 0.600 0.200 CB 1.318 6 residues pruned to eliminate duplicates Z: 8 3.986 1.886 0.400 0.420 0.429 0.286 CB 1.447 8 residues pruned to eliminate duplicates Z: 7 9.901 2.053 0.331 0.649 0.833 0.333 CB 1.544 7 residues pruned to eliminate duplicates Z: 9 9.389 1.964 0.251 0.601 0.875 0.500 CB 1.402 8 residues pruned to eliminate duplicates Z: 7 8.726 1.825 0.397 0.778 1.000 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 5.911 1.939 0.153 0.548 0.800 0.800 CB 1.411 6 residues pruned to eliminate duplicates Z: 6 2.689 1.313 0.570 0.343 0.800 0.400 O 0.865 Z: 6 3.883 1.565 0.493 0.318 0.800 0.600 O 1.136 6 residues pruned to eliminate duplicates Z: 8 3.595 1.377 0.666 0.471 0.714 0.429 CB 0.854 7 residues pruned to eliminate duplicates Z: 7 6.886 1.661 0.367 0.562 1.000 0.667 CA 1.166 6 residues pruned to eliminate duplicates Z: 11 4.343 1.607 0.509 0.293 0.700 0.500 O 1.021 11 residues pruned to eliminate duplicates Z: 13 7.804 1.717 0.402 0.328 0.833 0.250 O 1.357 13 residues pruned to eliminate duplicates Z: 8 6.392 1.641 0.731 0.668 1.000 0.714 CB 0.729 Z: 6 2.864 1.782 -0.165 0.664 1.000 0.800 CB 0.740 6 residues pruned to eliminate duplicates Z: 9 5.604 1.764 0.449 0.531 1.000 0.875 CB 0.751 8 residues pruned to eliminate duplicates Z: 8 6.491 1.779 0.693 0.627 0.857 0.429 CB 0.843 8 residues pruned to eliminate duplicates Z: 11 3.686 1.522 0.277 0.148 0.800 0.400 N 1.158 6 residues pruned to eliminate duplicates Z: 7 3.526 1.373 0.770 0.233 0.667 0.333 O 1.213 7 residues pruned to eliminate duplicates Z: 10 10.904 1.792 0.677 0.547 0.889 0.667 CB 1.299 11 residues pruned to eliminate duplicates Z: 8 4.909 1.258 0.830 0.526 0.857 0.571 N 0.917 8 residues pruned to eliminate duplicates Z: 10 9.651 1.879 0.504 0.590 0.889 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 8 11.804 1.949 0.701 0.629 0.857 0.714 CB 1.392 8 residues pruned to eliminate duplicates Z: 11 9.684 1.846 0.449 0.471 0.800 0.400 CB 1.474 11 residues pruned to eliminate duplicates Z: 9 7.704 1.686 0.228 0.610 0.875 0.750 N 1.355 7 residues pruned to eliminate duplicates Z: 7 6.048 1.696 0.214 0.674 0.667 0.500 CB 1.533 7 residues pruned to eliminate duplicates Z: 7 8.009 1.805 0.456 0.680 0.667 0.500 CB 1.582 7 residues pruned to eliminate duplicates Z: 11 4.361 1.476 0.386 0.469 0.700 0.400 CB 0.993 11 residues pruned to eliminate duplicates Z: 13 9.442 1.854 0.286 0.507 0.833 0.667 CB 1.362 11 residues pruned to eliminate duplicates Z: 7 4.072 1.706 0.095 0.485 0.833 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 10 8.430 1.913 0.002 0.645 0.889 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 14 8.672 1.782 0.203 0.489 0.846 0.615 CB 1.340 13 residues pruned to eliminate duplicates Z: 7 2.981 1.206 0.438 0.472 1.000 0.833 N 0.722 7 residues pruned to eliminate duplicates Z: 17 8.552 1.736 0.350 0.487 0.812 0.562 CB 1.138 23 residues pruned to eliminate duplicates Z: 7 4.469 1.656 0.309 0.736 0.667 0.500 CB 1.021 Z: 8 10.264 1.774 0.743 0.738 0.714 0.143 CB 1.419 8 residues pruned to eliminate duplicates Z: 6 9.138 1.846 0.192 0.880 1.000 0.800 CB 1.346 6 residues pruned to eliminate duplicates Z: 8 6.729 1.703 0.241 0.559 0.857 0.714 N 1.326 8 residues pruned to eliminate duplicates Z: 7 9.008 1.908 0.227 0.876 1.000 1.000 CB 1.141 7 residues pruned to eliminate duplicates Z: 9 8.016 1.892 0.310 0.496 0.875 0.750 CB 1.312 Z: 6 4.487 1.590 0.435 0.430 0.800 0.400 N 1.181 6 residues pruned to eliminate duplicates Z: 7 5.744 1.957 0.025 0.537 0.833 0.500 O 1.352 8 residues pruned to eliminate duplicates Z: 7 5.568 1.976 0.005 0.603 1.000 0.833 CB 1.038 7 residues pruned to eliminate duplicates Z: 7 5.867 1.943 0.023 0.749 1.000 1.000 CB 0.964 7 residues pruned to eliminate duplicates Z: 7 6.820 1.924 0.371 0.510 0.833 0.333 CB 1.254 7 residues pruned to eliminate duplicates Z: 15 5.319 1.787 0.361 0.222 0.714 0.429 CB 1.134 15 residues pruned to eliminate duplicates Z: 6 6.452 1.873 0.081 0.485 1.000 0.600 CB 1.447 7 residues pruned to eliminate duplicates Z: 6 5.820 1.765 0.197 0.655 1.000 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 6 2.623 1.463 0.213 0.230 0.800 0.400 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 3.442 2.095 0.074 0.331 0.800 0.600 CB 1.029 Z: 6 3.605 1.742 0.197 0.301 0.800 0.200 CB 1.206 6 residues pruned to eliminate duplicates Z: 15 5.029 1.748 0.016 0.296 0.714 0.357 CB 1.330 15 residues pruned to eliminate duplicates Z: 6 4.676 1.455 0.609 0.382 0.800 0.600 CA 1.267 6 residues pruned to eliminate duplicates Z: 7 7.920 1.525 0.810 0.439 1.000 0.667 CA 1.247 Z: 8 5.434 1.590 0.615 0.358 0.714 0.429 CA 1.305 7 residues pruned to eliminate duplicates Z: 7 8.386 1.894 1.042 0.379 0.667 0.000 CB 1.510 7 residues pruned to eliminate duplicates Z: 10 16.143 1.828 0.949 0.639 0.889 0.333 O 1.493 11 residues pruned to eliminate duplicates Z: 10 10.504 1.637 0.951 0.661 0.778 0.444 CB 1.214 10 residues pruned to eliminate duplicates Z: 10 9.102 1.803 0.558 0.509 0.667 0.333 O 1.606 10 residues pruned to eliminate duplicates Z: 7 9.048 1.866 0.335 0.612 0.833 0.500 CB 1.600 7 residues pruned to eliminate duplicates Z: 14 8.995 1.767 0.542 0.469 0.692 0.308 CB 1.364 11 residues pruned to eliminate duplicates Z: 9 14.503 1.766 1.023 0.755 0.750 0.625 CB 1.525 9 residues pruned to eliminate duplicates Z: 10 8.994 1.513 0.854 0.770 0.667 0.333 CB 1.262 10 residues pruned to eliminate duplicates Z: 8 14.522 1.726 1.032 0.824 0.857 0.571 CB 1.379 14 residues pruned to eliminate duplicates Z: 9 8.024 1.486 0.622 0.673 1.000 0.375 CB 1.004 9 residues pruned to eliminate duplicates Z: 8 8.794 1.656 0.332 0.739 1.000 0.286 CB 1.217 8 residues pruned to eliminate duplicates Z: 10 5.707 1.611 0.208 0.586 0.778 0.333 CB 1.156 10 residues pruned to eliminate duplicates Z: 7 7.130 1.781 0.352 0.652 0.833 0.500 CB 1.259 7 residues pruned to eliminate duplicates Z: 6 9.567 1.825 0.562 0.761 1.000 0.200 CB 1.191 7 residues pruned to eliminate duplicates Z: 8 15.234 1.979 0.747 0.721 0.857 0.429 O 1.592 8 residues pruned to eliminate duplicates Z: 9 8.770 1.907 0.523 0.599 0.750 0.500 CB 1.296 10 residues pruned to eliminate duplicates Z: 9 6.457 1.722 0.215 0.794 0.750 0.500 CB 1.124 9 residues pruned to eliminate duplicates Z: 10 12.594 1.820 0.608 0.752 0.889 0.667 CB 1.289 9 residues pruned to eliminate duplicates Z: 10 15.358 1.702 0.637 0.833 1.000 0.667 N 1.378 8 residues pruned to eliminate duplicates Z: 9 17.066 1.913 0.470 0.854 1.000 0.750 CB 1.584 11 residues pruned to eliminate duplicates Z: 6 2.978 1.259 0.276 0.296 1.000 0.000 N 1.041 7 residues pruned to eliminate duplicates Z: 10 2.909 1.172 0.495 0.478 0.889 0.556 N 0.637 Z: 7 6.019 1.508 0.872 0.289 0.833 0.500 N 1.323 9 residues pruned to eliminate duplicates Z: 9 5.381 1.576 0.719 0.489 0.750 0.625 O 0.946 9 residues pruned to eliminate duplicates Z: 8 4.943 1.744 0.522 0.480 0.571 0.571 O 1.257 8 residues pruned to eliminate duplicates Z: 10 7.614 1.601 0.693 0.476 0.778 0.667 O 1.233 6 residues pruned to eliminate duplicates Z: 12 11.200 1.835 0.371 0.888 0.909 0.727 CB 1.065 12 residues pruned to eliminate duplicates Z: 15 7.697 1.671 0.578 0.497 0.786 0.643 CB 0.995 15 residues pruned to eliminate duplicates Z: 19 10.990 1.800 0.473 0.486 0.778 0.444 CB 1.275 21 residues pruned to eliminate duplicates Z: 12 8.117 1.774 0.343 0.857 0.909 0.727 CB 0.832 12 residues pruned to eliminate duplicates Z: 14 10.569 1.697 0.460 0.579 0.846 0.615 CB 1.296 14 residues pruned to eliminate duplicates Z: 14 9.303 1.774 0.428 0.555 0.769 0.615 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 10.949 1.767 0.328 0.634 0.909 0.727 CB 1.365 12 residues pruned to eliminate duplicates Z: 14 8.189 1.705 0.310 0.536 0.846 0.615 CB 1.160 14 residues pruned to eliminate duplicates Z: 19 8.795 1.688 0.224 0.460 0.889 0.389 CB 1.175 19 residues pruned to eliminate duplicates Z: 16 5.518 1.858 0.167 0.150 0.733 0.400 CB 1.378 9 residues pruned to eliminate duplicates Z: 6 3.347 1.623 0.438 0.204 0.800 0.400 N 1.139 Z: 11 8.096 1.393 0.582 0.637 0.900 0.600 O 1.135 17 residues pruned to eliminate duplicates Z: 6 2.412 1.765 0.405 0.167 0.600 0.400 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 5.718 1.672 0.002 0.847 1.000 0.857 CB 0.957 Z: 6 5.176 1.704 0.085 0.782 1.000 0.600 CB 0.977 6 residues pruned to eliminate duplicates Z: 9 7.503 1.709 0.466 0.597 0.875 0.625 CB 1.103 8 residues pruned to eliminate duplicates Z: 7 3.791 1.538 0.613 0.510 0.667 0.500 CB 0.927 Z: 9 7.013 1.777 -0.024 0.628 0.875 0.625 N 1.448 12 residues pruned to eliminate duplicates Z: 7 5.394 1.736 0.051 0.777 0.833 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 7 7.587 1.849 0.264 0.814 0.833 0.667 CB 1.210 7 residues pruned to eliminate duplicates Z: 8 8.232 1.944 0.223 0.607 0.857 0.714 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 6.329 1.826 0.296 0.674 0.625 0.500 CB 1.289 9 residues pruned to eliminate duplicates Z: 6 2.998 1.616 0.132 0.190 0.800 0.600 O 1.327 6 residues pruned to eliminate duplicates Z: 8 6.041 1.755 0.096 0.530 1.000 0.571 CB 1.152 7 residues pruned to eliminate duplicates 394 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 6 E: 16 F: 7 G: 8 H: 8 I: 11 J: 8 K: 7 L: 6 M: 11 N: 7 O: 7 P: 6 Q: 13 R: 6 S: 6 T: 8 U: 16 V: 9 W: 7 X: 9 Y: 13 Z: 9 Z: 6 Z: 11 Z: 9 Z: 11 Z: 7 Z: 8 Z: 14 Z: 7 Z: 8 Z: 7 Z: 18 Z: 16 Z: 8 Z: 7 Z: 10 Z: 7 Z: 6 Z: 7 CC for partial structure against native data = 12.01 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.466, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.592, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.592, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4401 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 982 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 17.732 2.139 0.439 0.788 1.000 0.750 CB 1.581 B: 10 8.572 1.894 0.076 0.885 1.000 0.889 CB 1.012 C: 6 9.763 2.160 -0.072 0.833 1.000 1.000 CB 1.635 D: 8 6.264 1.855 -0.129 0.863 1.000 0.857 CB 1.076 E: 8 7.422 1.848 0.394 0.569 1.000 0.429 CB 1.019 F: 6 11.918 2.025 0.482 0.510 1.000 0.600 CB 1.757 6 residues pruned to eliminate duplicates G: 8 13.106 2.154 0.351 0.695 0.857 0.571 CB 1.662 8 residues pruned to eliminate duplicates H: 9 13.943 1.998 0.500 0.755 0.875 0.750 O 1.498 9 residues pruned to eliminate duplicates I: 8 8.916 1.829 0.620 0.849 1.000 0.857 CB 0.843 J: 7 5.013 1.827 0.470 0.392 1.000 0.667 CB 0.854 K: 8 17.029 2.194 0.551 0.661 1.000 0.714 CB 1.628 8 residues pruned to eliminate duplicates L: 13 11.550 1.819 0.356 0.794 0.917 0.833 CB 1.140 8 residues pruned to eliminate duplicates M: 7 5.874 1.357 0.744 0.708 0.833 0.667 CB 1.007 N: 10 10.865 1.935 0.522 0.701 0.889 0.333 CB 1.152 8 residues pruned to eliminate duplicates O: 10 5.695 1.881 0.265 0.596 0.778 0.333 CB 0.936 P: 7 5.613 1.573 0.018 0.846 1.000 0.833 O 1.063 Q: 7 5.276 1.661 0.027 0.330 1.000 0.667 O 1.523 R: 8 4.945 1.661 0.311 0.348 0.857 0.429 CB 1.181 S: 7 3.219 1.781 -0.103 0.674 0.833 0.667 CB 0.841 T: 6 3.522 1.888 0.513 0.787 0.800 0.400 CB 0.536 U: 7 5.028 1.477 0.600 0.799 0.833 0.667 CB 0.802 V: 6 4.173 1.372 0.459 0.676 0.800 0.600 O 0.990 6 residues pruned to eliminate duplicates W: 8 7.052 1.780 0.315 0.823 0.857 0.857 CB 1.005 9 residues pruned to eliminate duplicates X: 11 5.064 1.891 -0.075 0.508 0.700 0.600 CB 1.297 Y: 7 6.950 1.820 0.552 0.566 1.000 0.500 CB 0.943 8 1.903 1.654 0.147 0.204 0.714 0.286 CB 0.754 ? Z: 8 4.441 1.631 0.483 0.469 0.714 0.571 CB 1.003 Z: 6 3.112 1.603 0.734 0.296 0.600 0.400 O 1.049 Z: 6 7.960 1.881 0.084 0.575 1.000 0.800 O 1.623 Z: 8 6.967 1.795 0.604 0.550 0.714 0.571 CB 1.219 Z: 10 7.660 1.822 0.406 0.807 1.000 0.778 CB 0.763 10 residues pruned to eliminate duplicates Z: 7 21.053 2.297 0.499 0.837 1.000 0.833 CB 1.867 7 residues pruned to eliminate duplicates Z: 12 13.420 1.829 0.445 0.835 1.000 0.727 CB 1.147 12 residues pruned to eliminate duplicates Z: 9 3.854 1.582 0.727 0.285 0.750 0.375 CB 0.847 Z: 10 4.937 1.553 0.539 0.553 0.667 0.556 N 0.981 7 residues pruned to eliminate duplicates Z: 9 7.692 2.033 0.095 0.775 0.750 0.500 CB 1.278 15 residues pruned to eliminate duplicates 6 1.918 1.195 0.457 0.286 0.800 0.200 CB 0.783 ? Z: 8 12.990 1.905 0.586 0.747 1.000 0.714 N 1.303 Z: 6 4.267 1.687 -0.206 0.851 1.000 0.800 CB 1.054 Z: 6 6.910 1.697 0.774 0.588 0.800 0.600 CB 1.180 9 residues pruned to eliminate duplicates Z: 8 6.032 1.864 0.854 0.323 0.571 0.286 N 1.402 Z: 7 7.924 1.984 0.075 0.815 1.000 0.833 CB 1.154 8 residues pruned to eliminate duplicates Z: 11 4.920 1.878 0.287 0.343 0.800 0.300 CB 0.955 Z: 6 3.481 1.680 0.423 0.279 0.600 0.600 O 1.393 Z: 6 3.173 1.383 0.221 0.782 1.000 0.600 CB 0.656 Z: 7 4.039 1.785 0.422 0.582 0.833 0.500 N 0.721 Z: 6 14.592 1.939 0.939 0.738 0.800 0.600 CB 1.753 6 residues pruned to eliminate duplicates Z: 8 6.116 2.009 0.154 0.459 1.000 0.571 CB 1.039 Z: 7 7.689 1.961 0.421 0.835 0.833 0.667 CB 1.013 7 residues pruned to eliminate duplicates Z: 8 9.373 1.931 0.308 0.870 1.000 1.000 CB 1.024 Z: 7 7.408 1.945 0.170 0.793 1.000 0.833 O 1.028 Z: 7 7.660 1.752 0.612 0.628 0.833 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 7 10.554 2.071 0.703 0.553 1.000 0.667 CB 1.160 Z: 10 8.250 1.720 0.283 0.458 0.889 0.556 N 1.463 Z: 6 3.535 1.652 0.092 0.422 1.000 0.600 CB 0.950 Z: 6 3.808 1.565 0.447 0.431 0.800 0.600 CB 1.009 Z: 7 12.403 1.707 0.785 0.820 1.000 0.833 CB 1.259 Z: 10 10.709 1.929 0.389 0.831 1.000 0.889 CB 1.001 Z: 10 12.088 1.541 0.811 0.809 0.889 0.778 CB 1.240 Z: 9 4.884 1.583 0.699 0.334 0.625 0.500 CB 1.232 Z: 7 6.321 1.798 0.389 0.410 1.000 0.500 CB 1.136 Z: 15 8.467 1.622 0.439 0.436 0.857 0.500 CB 1.208 16 residues pruned to eliminate duplicates Z: 9 5.731 1.829 0.081 0.814 0.875 0.625 CB 0.891 8 residues pruned to eliminate duplicates Z: 8 4.373 1.832 0.357 0.371 0.714 0.714 CB 1.069 Z: 7 4.917 1.661 0.600 0.370 0.667 0.333 O 1.302 Z: 6 3.845 1.817 -0.033 0.370 0.800 0.800 N 1.405 Z: 6 3.845 1.458 0.538 0.476 0.800 0.600 CB 0.983 Z: 6 7.454 1.732 0.324 0.533 1.000 0.600 CB 1.407 Z: 10 7.279 1.869 0.492 0.851 0.889 0.889 CB 0.724 10 residues pruned to eliminate duplicates Z: 7 3.853 1.461 0.504 0.297 0.833 0.500 CB 1.077 7 1.892 1.714 0.396 0.084 0.667 0.333 CB 0.830 ? Z: 9 3.730 1.407 0.489 0.330 0.875 0.500 N 0.867 9 residues pruned to eliminate duplicates Z: 8 5.360 1.648 -0.009 0.827 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 6 3.780 1.548 0.495 0.797 0.800 0.800 CB 0.704 Z: 9 3.570 1.635 0.413 0.305 0.750 0.375 CB 0.905 Z: 6 4.928 1.608 0.236 0.586 0.800 0.600 N 1.277 Z: 6 6.249 1.783 0.166 0.552 0.800 0.600 CB 1.597 6 residues pruned to eliminate duplicates Z: 17 4.525 1.662 0.338 0.200 0.625 0.312 CB 1.163 Z: 6 8.551 1.519 0.866 0.874 1.000 1.000 CB 0.982 6 residues pruned to eliminate duplicates Z: 8 5.181 1.462 0.324 0.800 1.000 0.571 CB 0.778 Z: 6 4.172 1.577 0.348 0.314 0.800 0.800 CB 1.349 Z: 8 11.948 1.934 0.673 0.845 0.857 0.857 CB 1.211 9 residues pruned to eliminate duplicates Z: 6 2.708 1.676 0.138 0.483 0.800 0.400 CB 0.808 Z: 6 3.152 1.462 0.554 0.640 0.800 0.800 CB 0.681 Z: 6 5.273 1.985 0.610 0.407 0.600 0.400 CB 1.356 Z: 8 7.637 1.657 0.730 0.738 0.714 0.714 CB 1.138 6 residues pruned to eliminate duplicates Z: 6 7.333 1.987 0.397 0.793 1.000 1.000 CB 0.914 Z: 10 2.332 1.500 0.202 0.166 0.556 0.222 O 1.165 Z: 8 4.220 1.683 0.191 0.329 0.857 0.429 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 3.650 1.314 0.462 0.669 0.800 0.400 O 0.908 Z: 7 6.052 1.493 0.221 0.750 1.000 0.833 CB 1.085 Z: 9 6.017 1.716 0.239 0.649 0.750 0.625 N 1.162 9 residues pruned to eliminate duplicates Z: 6 4.573 1.454 0.283 0.434 1.000 0.800 N 1.174 Z: 6 6.098 1.637 0.373 0.839 1.000 1.000 CB 0.906 6 residues pruned to eliminate duplicates Z: 6 5.789 1.923 -0.055 0.677 1.000 0.600 CB 1.210 Z: 10 8.957 1.785 0.438 0.584 0.889 0.667 CB 1.208 11 residues pruned to eliminate duplicates Z: 9 15.750 2.068 0.685 0.810 1.000 0.750 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 5.890 1.760 0.259 0.343 0.857 0.429 N 1.391 Z: 6 3.730 1.686 0.077 0.459 1.000 0.600 CB 0.957 5 residues pruned to eliminate duplicates Z: 8 3.321 1.344 0.763 0.213 0.714 0.571 CB 1.040 Z: 8 4.254 1.396 0.262 0.366 1.000 0.571 CB 1.054 Z: 8 5.722 1.714 0.356 0.321 0.857 0.429 CB 1.322 8 residues pruned to eliminate duplicates Z: 7 3.216 1.580 0.713 0.320 0.667 0.500 CB 0.888 7 residues pruned to eliminate duplicates Z: 9 5.900 1.802 0.104 0.463 0.875 0.750 CB 1.244 8 residues pruned to eliminate duplicates Z: 6 6.051 1.924 0.221 0.641 0.800 0.600 CB 1.262 Z: 6 3.908 1.615 0.575 0.299 0.600 0.600 CB 1.432 Z: 8 3.903 1.495 0.278 0.298 0.857 0.429 CB 1.129 Z: 6 3.012 1.366 0.760 0.285 0.600 0.400 CB 1.190 Z: 8 6.015 1.356 0.531 0.781 1.000 0.857 CB 0.856 8 residues pruned to eliminate duplicates Z: 7 2.708 1.637 -0.165 0.541 0.667 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 7 5.359 1.761 0.500 0.301 1.000 0.667 N 1.034 Z: 9 5.350 1.755 0.377 0.278 0.750 0.375 N 1.341 Z: 7 5.108 1.402 0.363 0.728 0.833 0.500 CB 1.066 6 1.046 1.240 0.360 0.340 0.800 0.400 N 0.413 ? Z: 6 3.983 1.420 0.297 0.536 0.800 0.600 CB 1.166 Z: 6 3.449 1.594 0.125 0.275 1.000 0.200 CB 1.110 Z: 6 2.189 1.465 0.766 0.299 0.600 0.400 O 0.789 Z: 9 11.826 2.031 0.028 0.829 1.000 0.875 CB 1.507 15 residues pruned to eliminate duplicates Z: 8 4.248 1.582 0.223 0.325 0.857 0.571 CB 1.173 7 residues pruned to eliminate duplicates Z: 7 5.599 1.922 0.376 0.188 0.833 0.167 CB 1.506 15 residues pruned to eliminate duplicates Z: 8 2.639 1.541 0.194 0.215 0.714 0.286 CB 1.061 Z: 7 2.318 1.255 1.005 0.592 0.833 0.500 CB 0.413 Z: 12 6.366 1.668 0.432 0.365 0.818 0.455 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 5.627 1.643 0.314 0.343 0.889 0.222 N 1.159 Z: 11 7.079 1.568 1.011 0.226 0.800 0.400 N 1.222 Z: 7 4.096 1.986 0.259 0.172 0.667 0.500 N 1.492 7 residues pruned to eliminate duplicates Z: 9 7.525 1.802 0.081 0.813 1.000 0.875 CB 1.040 9 residues pruned to eliminate duplicates 6 1.015 1.476 -0.298 0.100 0.800 0.600 CB 0.912 ? Z: 7 3.553 1.431 0.394 0.467 0.833 0.333 N 0.902 Z: 9 2.961 1.748 0.219 0.488 0.750 0.375 CB 0.663 7 residues pruned to eliminate duplicates Z: 8 3.598 1.595 0.819 0.370 0.571 0.429 CB 0.943 Z: 6 3.151 1.785 0.597 0.207 0.600 0.400 CB 1.164 Z: 6 5.164 1.477 0.565 0.492 0.800 0.800 CA 1.259 Z: 7 2.507 1.296 0.025 0.396 0.833 0.333 CB 1.032 Z: 7 2.295 1.688 0.166 0.311 0.500 0.333 CB 1.174 Z: 7 4.915 1.873 0.144 0.378 1.000 0.667 CB 1.067 Z: 12 3.221 1.536 0.074 0.276 0.818 0.455 CB 0.926 Z: 9 3.103 1.457 -0.148 0.432 0.875 0.500 CB 1.084 10 residues pruned to eliminate duplicates Z: 6 4.379 1.554 0.745 0.397 0.600 0.400 CA 1.342 Z: 9 3.673 1.503 0.595 0.324 0.625 0.250 CB 1.052 Z: 8 4.594 1.555 0.655 0.402 0.714 0.429 CB 1.047 Z: 6 2.752 1.505 -0.097 0.584 0.600 0.400 CB 1.393 6 residues pruned to eliminate duplicates Z: 9 11.942 1.992 0.687 0.560 0.875 0.625 CB 1.354 8 residues pruned to eliminate duplicates Z: 7 4.149 1.514 0.292 0.532 0.833 0.667 CB 1.007 Z: 6 2.958 1.282 0.251 0.633 0.800 0.600 CA 0.910 6 1.819 1.271 0.262 0.421 0.600 0.400 CB 0.918 ? Z: 6 3.186 1.369 0.132 0.472 1.000 0.400 CB 0.946 Z: 9 7.697 1.855 0.376 0.469 1.000 0.500 CB 1.100 8 residues pruned to eliminate duplicates 7 1.298 1.096 0.456 0.266 0.667 0.500 C 0.651 ? Z: 8 2.180 1.352 -0.020 0.248 0.714 0.286 CB 1.164 Z: 9 2.899 1.333 0.142 0.422 0.750 0.500 CB 0.974 7 1.600 1.161 0.153 0.388 0.667 0.333 CB 0.824 ? Z: 6 2.794 1.323 0.167 0.288 1.000 0.800 N 1.027 Z: 6 3.217 1.733 0.164 0.402 0.800 0.800 CB 0.988 5 residues pruned to eliminate duplicates Z: 8 3.264 1.423 0.337 0.247 0.714 0.429 CB 1.215 Z: 7 3.917 1.852 0.191 0.609 0.667 0.333 CB 0.981 Z: 8 4.655 1.604 0.259 0.555 0.857 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 7 3.016 1.684 0.047 0.247 0.833 0.500 N 1.122 6 1.641 1.493 -0.103 0.384 0.800 0.600 CB 0.774 ? Z: 6 4.040 1.391 0.125 0.823 1.000 0.800 C 0.872 Z: 6 3.603 1.525 0.304 0.432 0.800 0.800 N 1.087 Z: 7 3.817 1.644 0.322 0.363 0.667 0.500 CB 1.247 Z: 13 5.989 1.505 0.410 0.436 0.750 0.500 N 1.161 Z: 8 3.537 1.804 0.269 0.526 0.857 0.714 CB 0.665 Z: 10 3.959 1.456 0.283 0.346 0.778 0.444 CB 1.073 Z: 6 4.010 1.538 0.561 0.404 0.800 0.400 O 1.032 Z: 11 3.773 1.620 0.507 0.420 0.600 0.400 CB 0.885 Z: 8 5.308 1.243 1.453 0.710 0.857 0.429 CB 0.635 Z: 10 3.313 1.601 0.392 0.256 0.778 0.667 CB 0.843 Z: 6 3.365 1.658 -0.109 0.654 0.800 0.400 CB 1.103 Z: 8 4.211 1.286 0.779 0.396 0.857 0.286 N 0.906 Z: 9 4.279 1.639 0.314 0.438 0.750 0.375 CB 0.999 9 residues pruned to eliminate duplicates Z: 9 3.712 1.631 -0.037 0.558 0.750 0.625 CB 1.053 9 residues pruned to eliminate duplicates Z: 7 4.572 1.569 0.450 0.434 0.833 0.667 O 1.055 6 residues pruned to eliminate duplicates Z: 7 4.332 1.619 0.370 0.269 1.000 0.333 N 1.036 Z: 9 3.812 1.444 0.426 0.338 0.625 0.625 C 1.249 Z: 10 12.727 1.873 0.348 0.865 1.000 0.778 CB 1.230 12 residues pruned to eliminate duplicates Z: 8 3.339 1.357 0.021 0.593 0.857 0.714 CB 0.972 Z: 8 3.341 1.668 0.017 0.345 0.857 0.143 CB 1.027 Z: 6 2.058 1.402 0.755 0.300 0.600 0.400 O 0.779 6 1.866 1.389 0.456 0.287 0.600 0.400 O 0.873 ? Z: 6 6.460 1.809 -0.042 0.645 1.000 0.600 N 1.456 Z: 6 4.228 1.540 1.045 0.406 0.600 0.200 N 1.104 Z: 6 2.043 1.394 0.615 0.298 0.600 0.400 CB 0.847 Z: 10 2.950 1.495 0.659 0.302 0.556 0.444 CB 0.890 Z: 6 2.220 1.048 0.794 0.402 0.800 0.400 O 0.732 Z: 9 4.322 1.913 -0.029 0.493 0.875 0.625 CB 0.947 9 residues pruned to eliminate duplicates 7 1.605 1.426 0.041 0.299 0.667 0.500 O 0.828 ? Z: 13 5.637 1.923 0.201 0.292 0.667 0.333 CB 1.334 10 residues pruned to eliminate duplicates 7 1.744 1.369 -0.035 0.323 0.667 0.667 N 0.983 ? Z: 8 2.340 1.751 -0.079 0.250 0.571 0.571 CB 1.281 Z: 6 2.001 1.555 0.184 0.444 0.800 0.400 CB 0.643 Z: 9 2.799 1.391 0.279 0.247 0.750 0.250 N 0.993 Z: 9 3.643 1.280 0.751 0.173 0.750 0.500 C 1.139 Z: 9 4.383 1.674 0.337 0.252 0.750 0.250 CB 1.227 Z: 6 2.093 1.375 -0.039 0.333 0.800 0.600 O 1.062 Z: 6 3.199 1.591 0.446 0.337 0.600 0.600 O 1.238 Z: 7 2.843 1.430 0.503 0.294 0.833 0.333 N 0.816 7 residues pruned to eliminate duplicates Z: 10 5.076 1.572 0.821 0.403 0.778 0.556 CB 0.841 Z: 8 7.402 1.889 0.319 0.470 1.000 0.714 CB 1.158 6 0.988 1.120 0.155 0.305 0.800 0.600 CB 0.531 ? Z: 8 2.309 1.509 0.498 0.254 0.571 0.286 CB 0.897 Z: 8 3.876 1.455 0.479 0.292 0.857 0.571 CB 1.003 Z: 7 2.426 1.812 -0.088 0.248 0.833 0.500 CB 0.961 Z: 8 8.034 1.767 0.046 0.845 1.000 0.571 CB 1.222 5 residues pruned to eliminate duplicates Z: 6 2.675 1.460 0.125 0.472 0.800 0.600 CB 0.937 Using tripeptides from previous cycle as seeds Z: 10 11.807 2.037 0.282 0.679 0.778 0.778 CB 1.644 10 residues pruned to eliminate duplicates Z: 11 8.246 2.014 0.580 0.501 0.700 0.500 CB 1.170 11 residues pruned to eliminate duplicates Z: 10 13.337 2.018 0.450 0.763 0.889 0.889 CB 1.353 10 residues pruned to eliminate duplicates Z: 11 13.598 1.901 0.738 0.746 0.900 0.500 CB 1.160 11 residues pruned to eliminate duplicates Z: 12 9.901 1.952 0.461 0.454 0.818 0.636 CB 1.340 12 residues pruned to eliminate duplicates Z: 10 10.212 2.031 0.472 0.636 0.778 0.667 N 1.288 10 residues pruned to eliminate duplicates Z: 9 13.833 2.129 0.444 0.841 1.000 0.875 CB 1.187 9 residues pruned to eliminate duplicates Z: 11 12.377 1.984 0.513 0.656 1.000 0.400 CB 1.128 10 residues pruned to eliminate duplicates Z: 9 16.258 2.139 0.702 0.761 1.000 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 12.938 2.010 0.529 0.730 1.000 0.778 CB 1.141 10 residues pruned to eliminate duplicates Z: 7 8.268 2.173 0.375 0.540 0.833 0.500 CB 1.304 7 residues pruned to eliminate duplicates Z: 7 9.966 1.992 0.835 0.738 0.833 0.333 CB 1.079 7 residues pruned to eliminate duplicates Z: 8 9.813 2.068 0.567 0.714 0.714 0.429 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 8.719 1.862 0.316 0.641 1.000 0.600 CB 1.395 6 residues pruned to eliminate duplicates Z: 8 8.055 1.825 0.230 0.659 0.857 0.571 N 1.365 6 residues pruned to eliminate duplicates Z: 8 5.220 1.260 0.549 0.511 1.000 0.571 N 1.000 8 residues pruned to eliminate duplicates Z: 8 12.283 1.890 0.609 0.666 1.000 0.714 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 4.032 1.436 0.553 0.580 0.800 0.800 CB 0.936 Z: 6 4.193 1.376 0.716 0.803 1.000 0.600 CB 0.609 6 residues pruned to eliminate duplicates Z: 6 4.079 1.564 0.262 0.695 0.600 0.400 CB 1.289 12 residues pruned to eliminate duplicates Z: 7 2.616 1.907 0.098 0.172 0.500 0.333 O 1.517 6 residues pruned to eliminate duplicates Z: 6 3.223 1.813 0.000 0.263 0.800 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 8 6.780 2.022 0.361 0.318 0.714 0.571 N 1.595 8 residues pruned to eliminate duplicates Z: 8 9.847 1.830 0.303 0.573 1.000 0.571 CB 1.455 7 residues pruned to eliminate duplicates Z: 6 3.228 1.476 0.024 0.519 1.000 0.800 CB 0.938 Z: 6 3.092 1.584 0.700 0.328 0.800 0.200 CB 0.775 Z: 8 5.327 1.457 0.633 0.530 1.000 0.714 CB 0.822 Z: 6 5.272 1.389 0.808 0.506 1.000 0.600 O 0.934 Z: 6 5.421 1.754 0.499 0.320 0.800 0.600 O 1.405 Z: 6 4.341 1.594 0.156 0.661 0.800 0.400 N 1.134 6 residues pruned to eliminate duplicates Z: 9 5.957 1.850 0.234 0.482 0.875 0.375 CB 1.073 6 residues pruned to eliminate duplicates Z: 8 4.350 1.863 -0.022 0.805 1.000 1.000 CB 0.691 5 residues pruned to eliminate duplicates Z: 8 6.683 1.800 0.475 0.843 1.000 0.714 CB 0.708 8 residues pruned to eliminate duplicates Z: 11 3.565 1.657 0.159 0.475 0.800 0.500 CB 0.752 11 residues pruned to eliminate duplicates Z: 10 7.182 1.751 0.557 0.558 0.778 0.556 CB 1.067 11 residues pruned to eliminate duplicates Z: 9 6.229 1.738 0.457 0.861 1.000 0.875 CB 0.639 8 residues pruned to eliminate duplicates Z: 6 3.465 1.380 0.889 0.321 0.800 0.400 O 0.905 6 residues pruned to eliminate duplicates Z: 8 4.590 1.752 0.238 0.305 0.714 0.429 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 3.705 1.666 0.061 0.250 0.750 0.250 CB 1.318 9 residues pruned to eliminate duplicates Z: 10 3.905 1.483 0.322 0.257 0.778 0.333 N 1.128 Z: 6 2.740 1.336 0.021 0.405 1.000 0.800 O 0.992 7 1.304 1.273 0.293 0.299 0.500 0.167 CB 0.810 ? Z: 8 8.543 1.677 0.462 0.729 1.000 0.714 CB 1.072 6 residues pruned to eliminate duplicates Z: 7 6.680 1.482 0.719 0.634 1.000 0.500 CB 0.944 7 residues pruned to eliminate duplicates Z: 7 5.071 1.584 0.429 0.649 1.000 0.500 CB 0.796 7 residues pruned to eliminate duplicates Z: 6 4.070 1.841 0.135 0.667 0.800 0.600 N 0.932 6 residues pruned to eliminate duplicates Z: 11 4.233 1.891 0.103 0.372 0.800 0.400 CB 0.920 11 residues pruned to eliminate duplicates Z: 14 5.114 1.717 0.211 0.265 0.846 0.385 CB 1.054 14 residues pruned to eliminate duplicates Z: 8 6.924 1.988 0.368 0.560 0.714 0.429 CB 1.271 7 residues pruned to eliminate duplicates Z: 11 4.013 1.515 0.379 0.249 0.700 0.400 N 1.158 10 residues pruned to eliminate duplicates Z: 7 10.085 2.105 0.247 0.797 1.000 0.667 CB 1.209 16 residues pruned to eliminate duplicates Z: 12 8.454 1.870 0.343 0.544 0.818 0.455 CB 1.189 Z: 11 13.830 1.820 0.493 0.690 1.000 0.700 CB 1.353 20 residues pruned to eliminate duplicates Z: 10 7.371 1.947 0.276 0.525 0.778 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 7 14.915 2.308 0.392 0.717 1.000 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 11 13.371 1.914 0.636 0.663 0.900 0.600 CB 1.290 17 residues pruned to eliminate duplicates Z: 12 11.084 1.789 0.585 0.734 0.818 0.636 CB 1.167 12 residues pruned to eliminate duplicates Z: 8 10.633 2.045 0.641 0.815 0.714 0.714 CB 1.275 8 residues pruned to eliminate duplicates Z: 7 4.981 1.615 0.526 0.673 1.000 0.833 CB 0.704 Z: 6 6.209 1.667 0.710 0.554 0.800 0.200 CA 1.155 5 residues pruned to eliminate duplicates Z: 8 7.324 1.557 0.978 0.483 0.857 0.714 CA 1.066 5 residues pruned to eliminate duplicates Z: 6 5.413 1.620 0.482 0.497 0.800 0.000 CA 1.264 Z: 7 7.111 1.437 0.787 0.591 1.000 0.500 N 1.036 19 residues pruned to eliminate duplicates Z: 10 11.815 1.935 0.605 0.739 1.000 0.778 CB 1.023 6 residues pruned to eliminate duplicates Z: 9 10.463 2.050 0.196 0.720 1.000 0.750 O 1.237 10 residues pruned to eliminate duplicates Z: 8 10.346 2.033 -0.040 0.771 1.000 0.857 CB 1.576 8 residues pruned to eliminate duplicates Z: 12 6.897 1.944 0.001 0.427 1.000 0.455 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 7.984 1.866 0.177 0.671 0.900 0.700 CB 1.091 11 residues pruned to eliminate duplicates Z: 10 8.851 1.884 0.125 0.604 0.889 0.556 CB 1.418 11 residues pruned to eliminate duplicates Z: 7 14.817 2.146 0.298 0.861 1.000 0.833 CB 1.595 7 residues pruned to eliminate duplicates Z: 6 3.590 1.595 0.655 0.473 0.600 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 15 9.279 2.034 0.322 0.334 0.786 0.357 CB 1.408 22 residues pruned to eliminate duplicates Z: 7 6.828 1.810 0.573 0.313 0.833 0.500 N 1.446 7 residues pruned to eliminate duplicates Z: 14 10.595 2.029 0.494 0.274 0.846 0.538 CB 1.479 15 residues pruned to eliminate duplicates Z: 8 9.427 1.882 0.398 0.373 1.000 0.714 O 1.551 9 residues pruned to eliminate duplicates Z: 9 9.372 1.596 0.787 0.433 1.000 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 3.414 1.779 0.443 0.193 0.800 0.200 O 1.074 5 residues pruned to eliminate duplicates Z: 8 2.889 1.316 0.278 0.491 0.714 0.429 CB 0.918 Z: 7 3.749 1.235 1.408 0.386 0.833 0.833 N 0.697 Z: 8 11.596 1.750 0.632 0.623 1.000 0.714 N 1.367 8 residues pruned to eliminate duplicates Z: 9 10.132 1.798 0.455 0.600 0.875 0.500 N 1.423 9 residues pruned to eliminate duplicates Z: 7 13.472 1.776 0.639 0.769 1.000 0.500 N 1.488 7 residues pruned to eliminate duplicates Z: 9 6.578 1.720 0.608 0.407 0.750 0.625 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 8.533 1.869 0.454 0.500 0.857 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 14 10.062 1.682 0.612 0.439 0.846 0.308 CB 1.295 7 residues pruned to eliminate duplicates Z: 6 12.377 2.009 0.670 0.715 0.800 0.400 N 1.697 6 residues pruned to eliminate duplicates Z: 9 6.769 1.869 0.176 0.449 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 11 6.081 1.788 0.050 0.488 0.800 0.500 CB 1.295 9 residues pruned to eliminate duplicates Z: 6 3.826 1.530 0.976 0.713 0.800 0.600 CB 0.583 Z: 6 2.441 1.640 0.401 0.528 0.600 0.200 CB 0.771 6 residues pruned to eliminate duplicates Z: 6 2.861 1.647 0.610 0.535 0.600 0.400 CB 0.777 6 residues pruned to eliminate duplicates Z: 6 5.282 1.615 0.570 0.581 0.800 0.400 CB 1.077 6 residues pruned to eliminate duplicates Z: 7 11.322 1.956 0.666 0.639 0.833 0.833 CB 1.495 8 residues pruned to eliminate duplicates Z: 8 11.829 1.927 0.568 0.743 0.857 0.857 N 1.389 8 residues pruned to eliminate duplicates Z: 7 8.960 1.870 0.327 0.747 1.000 1.000 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 11.239 1.981 0.290 0.653 1.000 0.833 N 1.558 7 residues pruned to eliminate duplicates Z: 7 10.841 2.023 0.599 0.567 0.833 0.667 N 1.539 7 residues pruned to eliminate duplicates 6 1.371 1.536 0.069 0.316 0.600 0.400 CB 0.763 ? Z: 9 8.587 1.926 0.182 0.486 0.875 0.625 CB 1.545 Z: 6 2.242 1.497 0.708 0.205 0.600 0.400 N 0.928 Z: 11 9.282 1.487 0.688 0.764 0.900 0.600 CB 1.028 11 residues pruned to eliminate duplicates Z: 7 4.432 1.816 0.565 0.218 0.667 0.333 CB 1.331 7 residues pruned to eliminate duplicates Z: 10 8.182 1.631 0.894 0.470 0.778 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 11 7.674 1.476 0.977 0.736 0.800 0.700 CB 0.841 11 residues pruned to eliminate duplicates Z: 10 8.258 1.499 0.857 0.731 0.778 0.333 CB 1.032 10 residues pruned to eliminate duplicates Z: 8 3.617 1.649 0.597 0.216 0.714 0.286 N 1.014 8 residues pruned to eliminate duplicates Z: 7 10.945 1.767 0.725 0.666 1.000 0.667 CB 1.257 6 residues pruned to eliminate duplicates Z: 7 5.284 1.650 0.588 0.382 0.833 0.500 CB 1.120 6 residues pruned to eliminate duplicates Z: 13 8.793 1.734 0.415 0.635 0.917 0.583 CB 0.995 13 residues pruned to eliminate duplicates Z: 10 9.806 1.854 0.370 0.824 1.000 0.889 CB 0.972 10 residues pruned to eliminate duplicates Z: 7 7.553 1.786 0.423 0.609 0.833 0.500 O 1.313 8 residues pruned to eliminate duplicates Z: 11 8.574 1.822 0.295 0.834 0.900 0.800 CB 0.957 11 residues pruned to eliminate duplicates Z: 14 8.180 1.839 0.323 0.532 0.769 0.615 CB 1.174 14 residues pruned to eliminate duplicates Z: 11 9.477 1.903 0.678 0.671 0.900 0.700 CB 0.891 11 residues pruned to eliminate duplicates Z: 10 8.368 1.907 0.619 0.839 0.889 0.667 CB 0.759 10 residues pruned to eliminate duplicates Z: 18 10.969 1.913 0.301 0.528 0.882 0.588 CB 1.178 12 residues pruned to eliminate duplicates Z: 12 9.217 1.789 0.843 0.786 0.818 0.545 CB 0.801 12 residues pruned to eliminate duplicates Z: 12 10.322 1.942 0.514 0.743 0.909 0.545 CB 0.937 12 residues pruned to eliminate duplicates Z: 9 3.390 1.725 0.215 0.212 0.625 0.250 N 1.284 Z: 8 5.072 1.603 0.257 0.404 0.857 0.143 O 1.228 15 residues pruned to eliminate duplicates Z: 6 7.658 1.783 0.343 0.644 1.000 0.600 N 1.249 5 residues pruned to eliminate duplicates Z: 7 7.405 1.771 0.607 0.619 0.667 0.500 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 7.208 1.713 0.454 0.696 0.833 0.500 N 1.186 7 residues pruned to eliminate duplicates Z: 6 8.429 1.664 0.618 0.782 1.000 0.600 N 1.093 6 residues pruned to eliminate duplicates Z: 6 6.078 1.556 0.728 0.744 1.000 0.200 CB 0.813 5 residues pruned to eliminate duplicates Z: 6 4.775 1.353 0.795 0.498 0.800 0.200 N 1.102 9 residues pruned to eliminate duplicates Z: 6 5.492 1.665 0.286 0.707 0.800 0.400 CB 1.188 5 residues pruned to eliminate duplicates Z: 9 6.701 1.773 0.158 0.858 0.875 0.750 CB 0.971 7 residues pruned to eliminate duplicates Z: 7 5.713 1.738 0.147 0.701 0.833 0.500 N 1.169 7 residues pruned to eliminate duplicates Z: 7 4.614 1.717 0.337 0.498 0.667 0.500 CB 1.233 5 residues pruned to eliminate duplicates Z: 7 4.434 1.644 0.472 0.395 0.667 0.333 N 1.254 7 residues pruned to eliminate duplicates Z: 6 6.311 1.592 0.566 0.576 1.000 0.600 O 1.052 Z: 6 5.826 1.607 0.423 0.681 1.000 0.800 O 0.965 6 residues pruned to eliminate duplicates Z: 6 4.888 1.739 0.253 0.461 1.000 0.800 O 1.044 341 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 9 E: 8 F: 6 G: 8 H: 6 I: 6 J: 9 K: 6 L: 7 M: 8 N: 6 O: 9 P: 10 Q: 8 R: 8 S: 8 T: 6 U: 9 V: 11 W: 10 X: 8 Y: 12 Z: 11 Z: 7 Z: 9 Z: 15 Z: 14 Z: 6 Z: 7 Z: 10 Z: 7 Z: 17 Z: 10 Z: 7 Z: 10 Z: 6 Z: 6 CC for partial structure against native data = 10.91 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.449, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.569, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.583, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.584, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4315 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 982 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.568 2.050 0.147 0.749 0.875 0.750 CB 1.455 B: 10 6.229 1.941 -0.090 0.727 0.889 0.667 CB 1.079 C: 6 5.852 2.081 -0.011 0.477 0.800 0.600 CB 1.626 D: 12 10.730 1.921 0.221 0.701 0.909 0.636 CB 1.263 E: 8 13.542 2.016 0.416 0.561 1.000 0.571 N 1.691 F: 9 3.015 1.982 0.037 0.262 0.625 0.250 CB 1.089 G: 8 12.097 2.044 0.411 0.863 1.000 0.714 CB 1.162 H: 7 9.262 2.115 0.507 0.750 0.833 0.667 CB 1.139 8 residues pruned to eliminate duplicates I: 8 6.375 1.461 0.790 0.557 0.857 0.571 CB 1.017 J: 10 16.425 2.036 0.497 0.745 1.000 0.778 CB 1.443 K: 9 16.562 2.221 0.308 0.717 1.000 0.750 CB 1.656 10 residues pruned to eliminate duplicates L: 15 11.863 2.134 0.445 0.267 0.857 0.429 CB 1.564 M: 7 4.962 2.055 0.034 0.706 0.833 0.500 CB 0.948 7 residues pruned to eliminate duplicates N: 9 6.630 1.862 0.287 0.294 0.875 0.625 CB 1.407 O: 9 8.495 1.871 0.352 0.520 0.875 0.500 CB 1.331 P: 6 4.938 2.112 0.088 0.239 0.800 0.400 O 1.625 Q: 11 8.223 1.835 0.796 0.761 0.700 0.700 CB 0.894 R: 9 4.141 1.576 0.305 0.279 0.750 0.750 N 1.218 S: 9 3.043 1.730 -0.030 0.270 0.750 0.375 CB 1.110 9 residues pruned to eliminate duplicates T: 8 11.353 1.879 0.409 0.789 1.000 1.000 CB 1.258 U: 8 6.189 1.866 -0.067 0.644 0.857 0.571 CB 1.370 V: 6 3.454 1.670 0.037 0.707 0.800 0.600 CB 0.924 6 residues pruned to eliminate duplicates W: 6 4.833 1.595 0.092 0.698 0.800 0.800 N 1.295 X: 12 10.762 1.897 0.356 0.879 0.909 0.818 CB 1.006 Y: 10 4.714 1.482 0.307 0.739 0.778 0.667 CB 0.841 Z: 8 17.932 2.209 0.371 0.885 1.000 1.000 N 1.616 9 residues pruned to eliminate duplicates Z: 7 2.433 1.627 0.609 0.083 0.500 0.167 N 1.301 Z: 7 7.530 1.896 0.065 0.589 0.833 0.667 N 1.677 Z: 13 13.214 1.827 0.572 0.840 0.833 0.833 CB 1.190 13 residues pruned to eliminate duplicates Z: 6 8.400 1.913 0.411 0.517 1.000 0.400 CB 1.369 Z: 9 10.891 1.763 0.995 0.573 0.750 0.500 CB 1.361 Z: 8 8.704 1.857 0.486 0.555 0.714 0.571 O 1.583 Z: 15 11.411 1.955 0.256 0.529 0.929 0.500 CB 1.301 11 residues pruned to eliminate duplicates Z: 8 6.528 1.667 0.434 0.423 0.857 0.429 CB 1.305 Z: 10 10.326 1.662 0.343 0.865 1.000 0.667 CB 1.130 Z: 6 6.154 1.893 0.412 0.485 0.800 0.600 CB 1.307 Z: 18 11.874 1.990 0.438 0.640 0.765 0.529 CB 1.154 12 residues pruned to eliminate duplicates Z: 7 7.542 1.980 0.546 0.220 1.000 0.333 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 6.362 1.931 0.200 0.785 0.778 0.556 CB 0.915 10 residues pruned to eliminate duplicates Z: 9 4.044 1.596 0.239 0.297 0.875 0.375 CB 1.037 Z: 7 4.260 1.729 0.533 0.575 0.833 0.500 CB 0.733 6 residues pruned to eliminate duplicates Z: 8 8.453 2.098 0.312 0.582 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 8 9.844 1.917 0.092 0.842 1.000 0.857 CB 1.324 8 residues pruned to eliminate duplicates Z: 7 7.981 1.816 0.269 0.832 1.000 0.667 CB 1.062 Z: 6 6.295 2.181 0.170 0.627 0.800 0.400 CB 1.224 Z: 7 10.967 2.010 0.456 0.884 1.000 0.833 CB 1.105 6 residues pruned to eliminate duplicates Z: 10 6.667 1.674 0.360 0.330 0.889 0.444 CB 1.323 Z: 6 5.582 1.833 0.562 0.739 0.800 0.600 CB 0.880 6 residues pruned to eliminate duplicates Z: 6 4.636 1.902 0.035 0.502 0.800 0.600 N 1.314 Z: 10 14.552 1.989 0.576 0.727 1.000 0.556 CB 1.262 Z: 10 9.547 1.768 0.204 0.806 0.889 0.556 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 7.809 2.066 0.267 0.684 0.833 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 9 4.578 1.744 0.080 0.521 0.875 0.500 CB 0.961 Z: 16 13.456 2.050 0.406 0.674 0.800 0.667 CB 1.284 17 residues pruned to eliminate duplicates Z: 8 4.911 1.538 0.469 0.784 1.000 0.571 CB 0.640 Z: 9 4.762 1.859 0.291 0.315 0.625 0.625 CB 1.378 6 residues pruned to eliminate duplicates Z: 7 4.769 1.800 0.286 0.355 0.667 0.333 CB 1.476 Z: 9 9.639 2.124 0.451 0.883 0.875 0.875 CB 0.914 8 residues pruned to eliminate duplicates Z: 9 9.672 2.059 0.267 0.691 1.000 0.375 CB 1.100 9 residues pruned to eliminate duplicates Z: 8 12.546 2.002 0.331 0.630 1.000 0.857 N 1.575 Z: 7 9.605 2.171 0.616 0.779 1.000 1.000 CB 0.874 8 residues pruned to eliminate duplicates Z: 11 11.501 1.814 0.537 0.783 1.000 0.700 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 6.449 1.735 0.422 0.433 1.000 0.571 CB 1.059 Z: 11 2.924 1.412 0.344 0.232 0.800 0.500 N 0.833 Z: 15 6.780 1.953 0.140 0.286 0.786 0.571 CB 1.317 13 residues pruned to eliminate duplicates Z: 6 5.199 1.758 0.634 0.471 0.600 0.400 CB 1.389 7 residues pruned to eliminate duplicates Z: 7 7.938 1.959 0.277 0.578 0.833 0.500 CB 1.442 Z: 7 3.712 1.594 0.729 0.240 0.667 0.333 N 1.115 Z: 9 3.007 1.684 0.357 0.301 0.625 0.375 CB 0.930 Z: 6 3.851 1.958 0.164 0.401 0.600 0.400 N 1.398 Z: 7 11.654 1.907 0.395 0.668 1.000 0.667 CB 1.530 6 1.795 1.487 0.500 0.345 0.800 0.600 O 0.533 ? Z: 6 3.685 1.832 0.246 0.481 0.800 0.600 CB 0.919 Z: 6 9.247 1.629 0.563 0.752 1.000 0.400 N 1.298 Z: 6 9.361 1.694 0.264 0.856 1.000 0.800 CA 1.442 Z: 6 2.380 1.484 0.171 0.357 0.800 0.600 O 0.893 Z: 10 4.534 1.669 0.005 0.513 0.778 0.556 CB 1.143 Z: 13 6.010 1.677 0.422 0.347 0.750 0.250 CB 1.146 25 residues pruned to eliminate duplicates Z: 8 7.049 1.656 0.382 0.661 0.857 0.714 CB 1.170 Z: 7 9.686 2.178 0.295 0.798 1.000 0.833 CB 1.080 8 residues pruned to eliminate duplicates Z: 8 11.579 1.758 0.498 0.696 1.000 0.571 CB 1.390 14 residues pruned to eliminate duplicates Z: 7 7.247 1.787 0.287 0.718 0.833 0.833 CB 1.267 7 residues pruned to eliminate duplicates Z: 7 4.354 1.824 0.478 0.406 0.667 0.500 CB 1.092 Z: 7 7.653 2.070 -0.041 0.718 1.000 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 10 8.742 1.657 0.879 0.699 0.667 0.333 CB 1.170 Z: 11 13.987 1.935 0.379 0.852 1.000 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 9 6.677 2.039 0.188 0.326 0.750 0.500 N 1.574 9 residues pruned to eliminate duplicates Z: 7 5.838 1.744 0.899 0.692 0.833 0.667 O 0.725 Z: 7 4.300 1.128 1.282 0.642 0.833 0.667 CB 0.717 Z: 8 3.564 1.770 0.152 0.422 0.714 0.429 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 5.353 1.996 0.089 0.383 1.000 0.833 CB 1.138 Z: 7 5.191 1.835 0.077 0.489 1.000 0.667 CB 1.085 7 residues pruned to eliminate duplicates Z: 6 4.162 1.748 0.250 0.481 0.800 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 9 11.258 2.024 0.354 0.885 1.000 1.000 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 2.994 1.782 0.176 0.372 0.625 0.500 CB 0.926 9 residues pruned to eliminate duplicates Z: 7 11.602 1.875 0.575 0.629 1.000 0.667 CB 1.421 Z: 6 6.638 1.844 0.420 0.497 0.800 0.800 CB 1.422 Z: 6 5.632 1.802 0.172 0.602 0.800 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 7 3.477 1.579 0.434 0.318 0.833 0.333 CB 0.920 Z: 9 2.849 1.445 0.064 0.250 0.750 0.375 N 1.166 Z: 9 6.167 1.924 0.053 0.638 0.750 0.375 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 6.539 1.805 0.377 0.836 0.833 0.667 CB 0.965 Z: 8 4.318 1.659 -0.003 0.436 0.857 0.429 O 1.230 8 residues pruned to eliminate duplicates Z: 12 4.925 1.849 0.537 0.194 0.636 0.364 CB 1.184 12 residues pruned to eliminate duplicates Z: 10 5.119 1.877 0.273 0.335 0.667 0.556 N 1.283 Z: 6 3.924 1.358 0.412 0.414 1.000 0.600 CB 1.002 Z: 9 8.220 1.876 0.379 0.666 0.875 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 8 4.213 1.618 0.617 0.389 0.571 0.429 N 1.198 Z: 6 6.524 1.740 0.631 0.811 0.800 0.800 CB 0.980 Z: 6 2.485 1.465 0.770 0.288 0.600 0.400 CB 0.906 Z: 6 3.460 1.349 0.236 0.548 0.800 0.600 O 1.107 Z: 9 6.472 1.691 0.490 0.327 0.875 0.625 O 1.255 9 residues pruned to eliminate duplicates Z: 7 2.586 1.551 0.281 0.400 0.667 0.333 CB 0.886 Z: 10 9.677 1.906 0.258 0.494 0.889 0.667 CB 1.523 9 residues pruned to eliminate duplicates Z: 9 4.695 1.654 0.183 0.447 0.750 0.500 CB 1.195 10 residues pruned to eliminate duplicates Z: 7 2.751 1.483 -0.014 0.311 0.833 0.333 CB 1.136 Z: 12 5.793 1.698 0.175 0.463 0.818 0.455 CB 1.111 10 residues pruned to eliminate duplicates Z: 6 5.020 1.726 0.287 0.533 1.000 0.600 CB 0.978 Z: 9 5.404 1.754 0.280 0.386 0.625 0.250 N 1.537 9 residues pruned to eliminate duplicates 7 1.662 1.287 0.327 0.235 0.500 0.333 CB 1.082 ? Z: 7 3.343 1.816 0.118 0.242 0.667 0.667 N 1.359 5 residues pruned to eliminate duplicates Z: 7 5.859 1.612 0.377 0.563 0.833 0.333 N 1.216 Z: 14 7.961 2.011 0.158 0.329 0.923 0.308 CB 1.239 14 residues pruned to eliminate duplicates Z: 9 4.990 1.433 0.447 0.456 0.875 0.500 N 1.017 Z: 6 5.666 2.181 0.330 0.435 0.800 0.200 CB 1.167 7 residues pruned to eliminate duplicates Z: 8 3.713 1.561 0.355 0.206 0.714 0.429 CA 1.317 Z: 18 4.060 1.550 0.314 0.274 0.765 0.353 CB 0.817 18 residues pruned to eliminate duplicates Z: 7 3.858 1.557 0.423 0.541 0.667 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 6 4.156 1.760 0.107 0.406 0.800 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 8 2.260 1.566 0.602 0.211 0.571 0.286 CB 0.839 Z: 8 4.645 1.667 0.425 0.404 0.714 0.429 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 4.717 1.313 0.783 0.792 1.000 0.167 O 0.637 7 residues pruned to eliminate duplicates Z: 6 3.289 1.304 0.778 0.409 0.800 0.400 CB 0.872 Z: 9 4.647 1.764 0.231 0.296 0.875 0.250 N 1.086 7 residues pruned to eliminate duplicates Z: 9 9.935 2.073 0.233 0.811 0.875 0.750 CB 1.198 10 residues pruned to eliminate duplicates Z: 6 2.859 1.629 0.212 0.714 0.800 0.800 CB 0.666 Z: 7 13.964 1.808 0.979 0.568 1.000 0.667 CB 1.492 6 1.342 1.225 -0.032 0.543 0.800 0.600 CB 0.606 ? Z: 10 7.022 1.829 0.546 0.400 0.778 0.333 CB 1.182 17 residues pruned to eliminate duplicates Z: 6 3.817 1.701 0.746 0.520 0.600 0.600 CB 0.940 Z: 6 2.799 1.650 0.040 0.510 0.800 0.800 CB 0.903 Z: 11 13.128 1.947 0.434 0.714 1.000 0.700 CB 1.225 11 residues pruned to eliminate duplicates Z: 9 3.882 1.630 0.429 0.257 0.625 0.125 CB 1.246 Z: 8 2.764 1.514 0.352 0.319 0.571 0.143 CB 1.090 6 0.894 1.541 0.030 0.515 0.600 0.600 CB 0.414 ? Z: 14 12.501 1.853 0.332 0.846 1.000 0.846 CB 1.044 14 residues pruned to eliminate duplicates Z: 6 2.114 1.619 -0.125 0.348 0.800 0.400 CB 0.984 Z: 17 7.403 1.827 0.320 0.204 0.812 0.438 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 4.008 1.771 0.207 0.440 0.667 0.333 CB 0.998 10 residues pruned to eliminate duplicates Z: 6 3.172 1.219 0.520 0.346 0.800 0.400 O 1.131 Z: 8 5.451 1.621 0.195 0.791 1.000 0.857 CB 0.824 7 residues pruned to eliminate duplicates Z: 9 2.585 1.717 0.234 0.302 0.625 0.625 CB 0.861 Z: 6 4.009 1.476 0.284 0.479 0.800 0.600 CB 1.208 Z: 6 4.584 1.578 0.295 0.535 0.800 0.400 O 1.211 Z: 6 4.456 1.716 0.264 0.706 0.800 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 11 6.122 1.725 0.661 0.356 0.700 0.300 CB 1.127 Z: 6 2.543 1.388 0.544 0.296 0.600 0.400 O 1.111 Z: 6 9.830 1.883 0.506 0.764 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 6 6.392 1.267 1.423 0.669 0.800 0.600 N 0.996 Z: 8 6.904 1.726 0.294 0.469 0.857 0.571 N 1.407 Z: 12 12.820 1.925 0.456 0.768 0.909 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 8 5.053 1.710 0.427 0.392 0.714 0.429 O 1.228 Z: 7 3.682 1.486 0.376 0.561 0.833 0.333 CB 0.832 7 1.819 1.464 0.004 0.208 0.667 0.667 N 1.071 ? Z: 12 4.201 1.295 0.833 0.414 0.545 0.364 CB 1.071 Z: 10 4.760 1.751 0.322 0.295 0.667 0.333 CB 1.293 8 residues pruned to eliminate duplicates Z: 6 2.714 1.625 0.997 0.270 0.400 0.400 CB 1.214 Z: 8 5.564 1.982 -0.215 0.754 0.857 0.571 CB 1.258 8 residues pruned to eliminate duplicates Z: 8 5.222 1.669 0.635 0.336 0.714 0.286 N 1.212 Z: 7 4.410 1.707 0.482 0.420 0.667 0.500 CB 1.160 7 residues pruned to eliminate duplicates Z: 10 3.629 1.663 0.111 0.377 0.778 0.333 CB 0.959 Z: 6 3.743 1.673 -0.144 0.664 1.000 0.800 CB 1.004 Z: 6 8.195 1.913 0.709 0.389 0.800 0.600 O 1.577 6 residues pruned to eliminate duplicates Z: 6 2.967 1.597 0.878 0.297 0.600 0.400 CB 0.925 Z: 7 4.795 1.633 0.296 0.405 0.833 0.500 O 1.227 8 residues pruned to eliminate duplicates Z: 9 8.736 2.103 0.173 0.802 0.875 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 11 8.654 1.783 0.267 0.762 0.800 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 2.537 1.251 0.528 0.436 0.800 0.600 O 0.792 Z: 10 3.597 1.424 0.414 0.300 0.778 0.556 N 0.957 Z: 12 4.736 1.682 0.352 0.573 0.636 0.364 N 0.919 8 residues pruned to eliminate duplicates Z: 7 5.269 1.321 0.669 0.568 1.000 0.667 N 0.913 Z: 8 3.684 1.492 0.433 0.551 0.714 0.429 CB 0.867 Z: 6 3.594 1.297 0.300 0.477 1.000 0.800 CB 0.976 Z: 9 12.335 1.919 0.238 0.844 1.000 0.875 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 5.637 1.703 0.416 0.390 0.750 0.500 CB 1.238 8 residues pruned to eliminate duplicates Z: 11 4.733 1.455 0.543 0.320 0.700 0.400 CB 1.162 Z: 7 4.052 1.173 1.062 0.487 0.833 0.667 CA 0.831 Z: 10 3.483 1.588 0.339 0.242 0.667 0.444 CB 1.104 6 1.574 1.259 0.358 0.274 0.600 0.600 N 0.886 ? Z: 14 6.299 1.723 0.378 0.392 0.846 0.538 CB 0.975 14 residues pruned to eliminate duplicates Z: 7 9.333 2.095 0.059 0.722 1.000 0.833 CB 1.406 7 residues pruned to eliminate duplicates Z: 9 4.141 1.617 0.714 0.238 0.750 0.250 CB 0.955 Z: 8 10.736 1.914 0.477 0.805 1.000 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 7 5.041 1.659 0.433 0.428 1.000 0.667 CB 0.933 7 residues pruned to eliminate duplicates Z: 10 2.982 1.350 0.480 0.167 0.667 0.222 CA 1.119 Z: 6 2.517 1.348 0.327 0.448 0.600 0.400 O 1.107 10 1.419 1.491 0.083 0.101 0.778 0.222 CB 0.627 ? Z: 11 3.884 1.614 0.235 0.169 0.800 0.200 N 1.152 Z: 8 4.072 1.818 0.349 0.272 0.571 0.286 N 1.423 8 residues pruned to eliminate duplicates 7 1.944 1.395 0.378 0.133 0.833 0.500 CB 0.783 ? Z: 7 3.023 1.210 0.306 0.560 0.833 0.500 O 0.884 Z: 6 2.547 1.187 0.179 0.624 1.000 0.600 N 0.724 Z: 6 3.245 1.435 0.326 0.496 0.800 0.600 CB 0.957 Z: 7 4.316 1.325 0.403 0.559 1.000 0.667 CB 0.895 Z: 6 2.590 1.263 0.416 0.381 0.800 0.600 N 0.919 6 1.457 1.428 0.046 0.144 0.800 0.600 N 0.847 ? Z: 7 3.218 1.298 0.566 0.407 0.667 0.333 O 1.070 Z: 21 3.686 1.522 0.542 0.153 0.550 0.250 CB 0.978 Using tripeptides from previous cycle as seeds Z: 9 10.752 2.045 0.331 0.501 0.875 0.625 N 1.595 Z: 14 10.541 1.843 0.297 0.452 0.923 0.385 CB 1.392 18 residues pruned to eliminate duplicates Z: 6 3.782 1.636 0.204 0.311 0.800 0.400 CB 1.323 Z: 9 14.741 2.056 0.395 0.552 1.000 0.750 N 1.728 6 residues pruned to eliminate duplicates Z: 12 9.432 1.834 0.433 0.425 0.818 0.455 CB 1.430 21 residues pruned to eliminate duplicates Z: 6 3.895 1.276 0.408 0.450 1.000 1.000 N 1.020 7 residues pruned to eliminate duplicates Z: 6 2.851 1.392 0.680 0.298 1.000 0.400 CB 0.684 6 residues pruned to eliminate duplicates Z: 7 3.302 1.730 0.041 0.362 0.667 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 6 4.624 1.797 0.140 0.419 0.800 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 6 10.700 1.900 0.575 0.673 1.000 1.000 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 10.718 1.860 0.643 0.831 1.000 1.000 CB 1.178 12 residues pruned to eliminate duplicates Z: 8 8.898 1.611 0.626 0.809 1.000 0.857 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 8.233 1.568 0.778 0.820 1.000 0.857 CB 0.846 8 residues pruned to eliminate duplicates Z: 6 2.809 1.877 0.279 0.184 0.800 0.400 CB 0.956 6 residues pruned to eliminate duplicates Z: 9 4.060 1.858 0.379 0.265 0.625 0.375 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 6.297 1.756 0.867 0.292 0.800 0.600 CB 1.356 6 residues pruned to eliminate duplicates Z: 6 2.219 1.512 0.318 0.144 0.600 0.200 O 1.289 6 residues pruned to eliminate duplicates Z: 8 3.207 1.840 0.102 0.071 0.714 0.571 O 1.464 Z: 7 4.464 1.851 0.172 0.083 1.000 0.333 O 1.441 7 residues pruned to eliminate duplicates Z: 8 7.201 1.936 0.384 0.321 0.857 0.571 CB 1.444 9 residues pruned to eliminate duplicates Z: 6 3.630 1.740 0.117 0.264 0.800 0.600 CB 1.367 5 residues pruned to eliminate duplicates Z: 6 2.117 1.420 0.611 0.189 0.600 0.200 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 4.412 1.254 0.820 0.462 1.000 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 6 3.531 1.222 0.719 0.294 1.000 0.400 CA 0.948 Z: 7 5.604 1.369 0.808 0.426 1.000 0.667 O 0.999 Z: 6 4.529 1.417 0.443 0.627 1.000 0.600 CB 0.880 Z: 8 20.122 2.309 0.368 0.871 1.000 1.000 CB 1.757 8 residues pruned to eliminate duplicates Z: 9 17.316 2.213 0.405 0.742 1.000 0.500 CB 1.585 9 residues pruned to eliminate duplicates Z: 10 12.775 1.992 0.339 0.733 0.889 0.778 CB 1.457 10 residues pruned to eliminate duplicates Z: 13 8.418 1.919 0.490 0.511 0.750 0.583 N 1.120 13 residues pruned to eliminate duplicates Z: 10 10.909 1.998 0.406 0.675 0.889 0.889 CB 1.239 10 residues pruned to eliminate duplicates Z: 9 15.643 2.162 0.421 0.712 1.000 0.875 CB 1.485 9 residues pruned to eliminate duplicates Z: 10 14.350 2.120 0.467 0.638 1.000 0.667 CB 1.352 10 residues pruned to eliminate duplicates Z: 12 10.408 1.895 0.462 0.608 0.818 0.364 CB 1.249 12 residues pruned to eliminate duplicates Z: 11 13.110 1.966 0.585 0.695 0.900 0.600 CB 1.238 11 residues pruned to eliminate duplicates Z: 12 11.054 1.856 0.666 0.680 0.909 0.636 CB 1.005 12 residues pruned to eliminate duplicates Z: 11 15.017 2.024 0.705 0.629 0.900 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 10 14.211 1.928 0.778 0.669 0.889 0.556 CB 1.329 10 residues pruned to eliminate duplicates Z: 11 12.510 1.963 0.639 0.683 1.000 0.500 CB 1.040 11 residues pruned to eliminate duplicates Z: 9 7.790 1.949 0.450 0.502 0.750 0.375 CB 1.297 9 residues pruned to eliminate duplicates Z: 10 15.891 2.088 0.674 0.704 0.889 0.556 CB 1.416 10 residues pruned to eliminate duplicates Z: 10 13.311 1.885 0.568 0.546 0.889 0.667 CB 1.615 8 residues pruned to eliminate duplicates Z: 7 2.628 1.581 0.636 0.381 0.667 0.500 CB 0.706 7 residues pruned to eliminate duplicates Z: 9 12.382 1.950 0.706 0.608 0.875 0.750 CB 1.357 12 residues pruned to eliminate duplicates Z: 8 5.152 1.401 0.646 0.507 0.714 0.286 N 1.174 8 residues pruned to eliminate duplicates Z: 12 9.146 1.747 0.725 0.479 0.727 0.545 N 1.285 12 residues pruned to eliminate duplicates Z: 10 5.834 1.919 0.363 0.156 0.778 0.333 CB 1.458 Z: 7 7.424 2.087 -0.082 0.556 1.000 0.833 CB 1.499 21 residues pruned to eliminate duplicates Z: 6 4.523 1.694 0.045 0.677 0.800 0.600 CA 1.214 6 residues pruned to eliminate duplicates Z: 15 6.022 1.846 0.295 0.304 0.714 0.500 CB 1.173 15 residues pruned to eliminate duplicates Z: 8 4.002 1.783 0.510 0.246 0.714 0.286 CB 1.055 Z: 7 6.469 1.749 0.556 0.263 1.000 0.167 CB 1.272 7 residues pruned to eliminate duplicates Z: 15 10.192 1.738 0.623 0.509 0.929 0.429 CB 1.030 11 residues pruned to eliminate duplicates Z: 6 4.523 1.960 0.914 0.510 0.800 0.600 CB 0.667 Z: 10 9.011 2.027 0.418 0.511 0.889 0.333 CB 1.163 25 residues pruned to eliminate duplicates 6 1.828 1.655 -0.085 0.281 0.600 0.600 CB 1.152 ? Z: 11 8.310 1.943 0.268 0.715 0.900 0.600 CB 0.975 21 residues pruned to eliminate duplicates Z: 11 9.013 1.828 0.494 0.612 0.900 0.700 CB 1.043 11 residues pruned to eliminate duplicates Z: 11 8.123 2.045 0.065 0.590 0.800 0.400 CB 1.353 11 residues pruned to eliminate duplicates Z: 10 9.765 2.069 0.289 0.629 0.778 0.556 CB 1.391 10 residues pruned to eliminate duplicates Z: 12 11.203 1.859 0.315 0.656 0.909 0.455 CB 1.315 10 residues pruned to eliminate duplicates Z: 9 7.037 1.804 0.417 0.796 0.750 0.625 CB 1.001 9 residues pruned to eliminate duplicates Z: 7 6.882 1.785 0.347 0.761 0.833 0.833 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 5.214 1.943 0.189 0.309 0.833 0.167 N 1.368 7 residues pruned to eliminate duplicates Z: 11 6.553 1.907 0.251 0.305 0.800 0.100 N 1.348 10 residues pruned to eliminate duplicates Z: 8 9.632 1.875 0.255 0.788 1.000 0.429 CB 1.202 8 residues pruned to eliminate duplicates Z: 8 6.256 1.853 0.237 0.546 0.857 0.286 N 1.152 8 residues pruned to eliminate duplicates Z: 8 7.645 1.761 0.457 0.482 1.000 0.429 N 1.147 8 residues pruned to eliminate duplicates Z: 8 6.026 1.738 0.430 0.328 0.857 0.429 CA 1.292 8 residues pruned to eliminate duplicates Z: 8 5.196 1.759 0.094 0.589 1.000 0.429 CB 0.938 8 residues pruned to eliminate duplicates Z: 7 5.075 1.857 0.683 0.399 0.667 0.333 N 1.105 7 residues pruned to eliminate duplicates Z: 10 7.698 1.797 0.453 0.389 0.889 0.667 CB 1.244 10 residues pruned to eliminate duplicates Z: 14 8.579 1.732 0.431 0.573 0.923 0.385 CB 0.969 14 residues pruned to eliminate duplicates Z: 15 9.401 1.851 0.294 0.411 0.786 0.286 N 1.466 13 residues pruned to eliminate duplicates Z: 9 16.919 2.074 0.555 0.780 1.000 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 10 15.282 1.955 0.565 0.705 0.889 0.778 CB 1.554 10 residues pruned to eliminate duplicates Z: 10 6.151 1.750 0.591 0.460 0.667 0.333 CB 1.151 10 residues pruned to eliminate duplicates Z: 8 10.158 1.963 0.590 0.502 0.857 0.571 CB 1.431 8 residues pruned to eliminate duplicates Z: 13 5.680 1.722 0.395 0.386 0.750 0.500 CB 1.028 13 residues pruned to eliminate duplicates Z: 14 11.930 1.915 0.467 0.744 0.846 0.615 CB 1.119 14 residues pruned to eliminate duplicates Z: 9 8.192 1.663 0.592 0.515 1.000 0.750 CB 1.078 5 residues pruned to eliminate duplicates Z: 6 9.236 1.720 0.424 0.747 1.000 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 6 4.537 1.653 0.622 0.594 0.600 0.400 N 1.153 6 residues pruned to eliminate duplicates Z: 11 8.261 1.740 0.747 0.392 0.800 0.300 CB 1.204 11 residues pruned to eliminate duplicates Z: 12 6.567 1.677 0.927 0.227 0.727 0.364 CB 1.158 12 residues pruned to eliminate duplicates Z: 11 10.462 1.646 0.759 0.442 0.900 0.400 CB 1.348 10 residues pruned to eliminate duplicates Z: 7 6.127 1.369 0.287 0.746 1.000 0.333 O 1.139 Z: 8 5.648 1.521 0.446 0.634 0.857 0.286 CB 0.999 6 residues pruned to eliminate duplicates Z: 9 17.485 2.094 0.457 0.785 1.000 0.875 CB 1.577 9 residues pruned to eliminate duplicates Z: 10 12.288 1.788 0.351 0.766 1.000 0.778 O 1.339 9 residues pruned to eliminate duplicates Z: 11 12.952 1.804 0.346 0.843 0.900 0.800 O 1.395 11 residues pruned to eliminate duplicates Z: 10 10.403 2.102 -0.019 0.616 1.000 0.667 CB 1.507 9 residues pruned to eliminate duplicates Z: 10 16.862 1.934 0.381 0.826 1.000 1.000 CB 1.587 11 residues pruned to eliminate duplicates Z: 7 12.822 2.133 0.370 0.827 1.000 0.833 CB 1.349 7 residues pruned to eliminate duplicates Z: 11 10.285 1.982 0.253 0.604 0.900 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 5.628 2.015 0.306 0.242 0.889 0.333 CB 1.081 10 residues pruned to eliminate duplicates Z: 7 2.906 1.824 0.012 0.349 0.833 0.167 CB 0.909 7 residues pruned to eliminate duplicates Z: 14 7.651 1.929 0.486 0.289 0.769 0.385 CB 1.219 14 residues pruned to eliminate duplicates Z: 15 7.241 2.062 0.470 0.270 0.786 0.286 CB 1.056 15 residues pruned to eliminate duplicates Z: 19 7.765 2.016 0.222 0.199 0.778 0.333 CB 1.366 19 residues pruned to eliminate duplicates Z: 15 9.820 2.122 0.332 0.274 0.786 0.357 CB 1.527 15 residues pruned to eliminate duplicates Z: 11 6.707 2.124 -0.021 0.277 0.900 0.500 CB 1.457 11 residues pruned to eliminate duplicates Z: 16 10.226 2.047 0.360 0.257 0.800 0.533 CB 1.566 16 residues pruned to eliminate duplicates Z: 14 10.916 2.203 0.295 0.287 0.846 0.385 CB 1.595 14 residues pruned to eliminate duplicates Z: 15 11.432 2.082 0.551 0.234 0.857 0.357 CB 1.504 15 residues pruned to eliminate duplicates Z: 7 4.237 1.493 0.523 0.524 0.667 0.333 N 1.115 Z: 6 5.066 1.912 0.512 0.203 0.800 0.600 CB 1.393 6 residues pruned to eliminate duplicates Z: 9 6.525 1.742 0.236 0.509 0.875 0.375 CB 1.214 6 residues pruned to eliminate duplicates Z: 8 11.337 1.840 0.426 0.609 1.000 0.571 N 1.473 8 residues pruned to eliminate duplicates Z: 7 11.543 1.848 0.545 0.675 1.000 0.333 N 1.405 9 residues pruned to eliminate duplicates Z: 7 10.383 1.757 0.431 0.765 1.000 0.667 N 1.333 7 residues pruned to eliminate duplicates Z: 13 8.689 1.805 0.523 0.420 0.833 0.250 CB 1.191 7 residues pruned to eliminate duplicates Z: 6 11.298 1.802 0.468 0.797 1.000 0.600 N 1.473 6 residues pruned to eliminate duplicates Z: 12 9.816 1.760 0.512 0.566 0.909 0.364 CB 1.148 12 residues pruned to eliminate duplicates Z: 7 4.578 1.656 0.546 0.418 0.667 0.167 N 1.193 Z: 7 3.539 1.523 0.218 0.556 0.833 0.667 CB 0.885 7 residues pruned to eliminate duplicates Z: 9 11.251 1.906 0.703 0.691 1.000 0.750 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 11.959 1.835 0.399 0.640 1.000 0.750 CB 1.445 8 residues pruned to eliminate duplicates Z: 6 13.322 2.137 0.403 0.647 1.000 0.600 CB 1.733 6 residues pruned to eliminate duplicates Z: 10 8.371 1.819 0.461 0.462 0.889 0.667 CB 1.228 10 residues pruned to eliminate duplicates Z: 9 8.349 1.918 0.504 0.524 0.750 0.500 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 15.591 1.866 1.227 0.716 0.857 0.714 CB 1.361 9 residues pruned to eliminate duplicates Z: 10 14.796 1.737 0.909 0.691 0.889 0.778 N 1.405 9 residues pruned to eliminate duplicates Z: 8 10.761 1.785 0.448 0.754 0.857 0.714 O 1.465 8 residues pruned to eliminate duplicates Z: 10 10.257 1.842 0.692 0.642 0.667 0.556 CB 1.441 10 residues pruned to eliminate duplicates Z: 11 9.915 1.779 0.691 0.454 0.800 0.400 CB 1.366 10 residues pruned to eliminate duplicates Z: 10 14.653 1.621 1.145 0.821 0.889 0.778 CB 1.196 10 residues pruned to eliminate duplicates Z: 11 10.273 1.669 0.781 0.760 0.700 0.600 N 1.239 11 residues pruned to eliminate duplicates Z: 10 14.514 1.745 0.969 0.710 0.889 0.556 N 1.309 9 residues pruned to eliminate duplicates Z: 9 10.077 1.796 0.203 0.774 1.000 0.500 CB 1.294 7 residues pruned to eliminate duplicates Z: 8 8.193 1.868 0.107 0.672 1.000 0.571 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 5.986 1.715 0.701 0.534 1.000 0.400 CB 0.887 6 residues pruned to eliminate duplicates Z: 7 7.324 1.911 0.301 0.625 0.833 0.333 CB 1.283 7 residues pruned to eliminate duplicates Z: 9 9.305 1.675 0.491 0.587 0.875 0.750 O 1.385 9 residues pruned to eliminate duplicates Z: 9 5.930 1.921 0.196 0.280 1.000 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 13 8.648 2.092 -0.030 0.483 0.833 0.417 CB 1.502 13 residues pruned to eliminate duplicates Z: 12 6.421 2.088 -0.066 0.364 0.818 0.273 CB 1.405 11 residues pruned to eliminate duplicates Z: 6 2.305 1.337 0.082 0.361 1.000 0.400 N 0.828 Z: 14 14.988 2.008 0.470 0.718 0.923 0.692 CB 1.252 20 residues pruned to eliminate duplicates Z: 14 15.291 2.022 0.447 0.670 0.923 0.692 CB 1.343 13 residues pruned to eliminate duplicates Z: 11 9.660 2.038 0.176 0.795 0.900 0.700 CB 1.094 11 residues pruned to eliminate duplicates Z: 19 10.974 2.031 0.182 0.523 0.889 0.667 CB 1.185 19 residues pruned to eliminate duplicates Z: 17 9.658 2.102 0.215 0.523 0.812 0.625 CB 1.138 17 residues pruned to eliminate duplicates Z: 17 11.686 2.160 0.026 0.558 0.938 0.562 CB 1.329 17 residues pruned to eliminate duplicates Z: 18 12.390 2.158 0.231 0.580 0.882 0.529 CB 1.187 18 residues pruned to eliminate duplicates Z: 19 11.557 2.070 0.271 0.535 0.944 0.611 CB 1.059 19 residues pruned to eliminate duplicates Z: 18 14.309 2.121 0.354 0.596 0.941 0.706 CB 1.172 18 residues pruned to eliminate duplicates Z: 12 8.970 1.987 0.485 0.840 1.000 0.818 CB 0.684 12 residues pruned to eliminate duplicates Z: 9 12.003 1.881 0.702 0.515 1.000 0.625 CB 1.305 Z: 8 14.226 1.812 0.601 0.778 1.000 0.714 CB 1.451 6 residues pruned to eliminate duplicates Z: 8 10.455 1.812 0.593 0.552 0.857 0.286 O 1.517 8 residues pruned to eliminate duplicates Z: 10 9.966 1.962 0.424 0.536 0.778 0.556 CB 1.475 10 residues pruned to eliminate duplicates Z: 12 8.798 1.804 0.383 0.418 0.818 0.273 CB 1.416 12 residues pruned to eliminate duplicates Z: 10 4.809 1.725 0.457 0.473 0.556 0.222 N 1.180 10 residues pruned to eliminate duplicates Z: 6 7.987 2.015 0.322 0.607 0.800 0.400 N 1.513 6 residues pruned to eliminate duplicates Z: 9 3.038 1.672 0.396 0.258 0.625 0.375 CB 0.971 Z: 6 2.036 1.513 0.316 0.207 0.600 0.200 CB 1.078 6 residues pruned to eliminate duplicates Z: 8 3.362 1.582 0.706 0.356 0.571 0.286 CB 0.963 6 residues pruned to eliminate duplicates Z: 8 6.403 1.359 0.752 0.710 1.000 0.429 CB 0.841 11 residues pruned to eliminate duplicates Z: 6 3.336 1.436 0.275 0.398 1.000 0.600 N 0.907 6 residues pruned to eliminate duplicates Z: 9 7.067 1.972 0.227 0.580 0.625 0.250 N 1.530 9 residues pruned to eliminate duplicates Z: 9 7.557 1.989 0.313 0.527 0.625 0.250 N 1.594 9 residues pruned to eliminate duplicates Z: 8 9.264 2.029 0.184 0.716 1.000 0.857 CB 1.199 8 residues pruned to eliminate duplicates Z: 15 9.004 1.742 0.271 0.544 0.857 0.429 CB 1.214 23 residues pruned to eliminate duplicates Z: 12 13.164 1.973 0.325 0.685 0.909 0.636 CB 1.409 15 residues pruned to eliminate duplicates Z: 10 8.831 1.835 0.064 0.768 0.889 0.556 N 1.337 10 residues pruned to eliminate duplicates Z: 13 8.171 1.873 0.023 0.553 0.917 0.583 CB 1.276 13 residues pruned to eliminate duplicates Z: 7 6.047 1.611 0.495 0.406 1.000 0.667 N 1.131 Z: 7 4.863 1.442 0.455 0.527 1.000 0.500 O 0.922 7 residues pruned to eliminate duplicates Z: 6 4.804 1.593 0.391 0.617 0.800 0.400 N 1.085 5 residues pruned to eliminate duplicates Z: 8 6.989 1.453 0.597 0.623 0.857 0.143 O 1.183 8 residues pruned to eliminate duplicates Z: 6 6.685 2.174 0.022 0.426 1.000 0.200 CB 1.454 6 residues pruned to eliminate duplicates 398 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 9 D: 9 E: 8 F: 9 G: 7 H: 12 I: 6 J: 8 K: 7 L: 7 M: 7 N: 11 O: 6 P: 9 Q: 9 R: 8 S: 6 T: 9 U: 10 V: 10 W: 18 X: 8 Y: 11 Z: 13 Z: 13 Z: 14 Z: 13 Z: 9 Z: 9 Z: 11 Z: 13 Z: 7 Z: 10 Z: 12 Z: 9 Z: 11 Z: 8 Z: 10 Z: 8 CC for partial structure against native data = 11.92 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.441, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.580, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.581, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4322 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 968 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.543 1.998 0.476 0.882 1.000 0.750 CB 1.262 B: 9 16.956 2.077 0.373 0.718 1.000 0.625 CB 1.727 9 residues pruned to eliminate duplicates C: 7 6.240 2.037 -0.060 0.548 0.833 0.667 CB 1.524 D: 10 11.710 1.852 0.246 0.805 1.000 0.778 CB 1.296 E: 10 10.820 1.820 0.374 0.629 0.889 0.889 N 1.437 F: 9 11.634 2.041 0.653 0.796 1.000 0.750 CB 0.941 G: 7 5.357 1.913 -0.150 0.688 0.833 0.667 N 1.358 H: 10 14.890 1.960 0.683 0.707 0.889 0.889 CB 1.402 10 residues pruned to eliminate duplicates I: 13 10.873 1.733 0.301 0.808 1.000 0.833 CB 1.065 J: 6 7.117 1.962 0.259 0.617 0.800 0.600 CB 1.442 K: 12 13.640 1.952 0.341 0.841 0.909 0.636 CB 1.290 L: 6 8.269 1.713 0.489 0.683 1.000 0.600 CB 1.225 M: 22 7.942 1.662 0.439 0.306 0.857 0.476 CB 1.049 N: 9 10.598 2.080 0.413 0.670 0.750 0.625 CB 1.454 9 residues pruned to eliminate duplicates O: 7 5.271 1.603 0.715 0.343 0.833 0.333 N 1.115 P: 12 15.735 1.920 0.595 0.895 0.909 0.727 CB 1.222 12 residues pruned to eliminate duplicates Q: 8 10.763 2.031 0.625 0.838 1.000 0.857 CB 0.921 R: 8 12.223 2.135 0.187 0.842 1.000 0.857 CB 1.359 9 residues pruned to eliminate duplicates S: 9 18.029 2.013 0.427 0.860 1.000 1.000 N 1.631 9 residues pruned to eliminate duplicates T: 6 2.813 1.872 -0.469 0.796 1.000 0.600 CB 0.976 5 residues pruned to eliminate duplicates U: 13 8.870 2.053 0.328 0.317 0.833 0.333 CB 1.379 V: 9 6.849 1.783 0.503 0.439 0.750 0.375 CB 1.283 W: 9 12.341 1.927 0.582 0.645 1.000 0.875 N 1.250 10 residues pruned to eliminate duplicates X: 8 6.360 1.917 0.584 0.335 0.714 0.714 CB 1.327 Y: 12 7.290 2.009 0.424 0.380 0.818 0.364 CB 1.067 Z: 10 8.142 1.853 0.164 0.466 0.889 0.556 CB 1.466 Z: 8 9.703 1.777 0.725 0.636 0.857 0.429 CB 1.229 Z: 9 6.696 1.820 -0.226 0.616 1.000 0.500 CB 1.505 9 residues pruned to eliminate duplicates 6 1.471 1.540 0.307 0.294 0.600 0.400 CB 0.686 ? Z: 8 6.601 2.001 -0.038 0.791 0.857 0.714 CB 1.171 Z: 10 7.400 1.850 0.094 0.329 1.000 0.667 CB 1.471 Z: 7 4.573 1.961 0.147 0.394 0.833 0.500 CB 1.115 Z: 12 11.244 1.686 0.419 0.863 1.000 0.636 CB 1.039 Z: 8 10.709 2.005 0.715 0.855 1.000 0.714 CB 0.869 8 residues pruned to eliminate duplicates Z: 10 9.518 1.766 0.480 0.647 0.889 0.778 CB 1.191 Z: 6 8.716 2.047 0.628 0.417 0.800 0.800 N 1.595 Z: 12 11.290 1.927 0.443 0.519 0.818 0.273 N 1.468 12 residues pruned to eliminate duplicates Z: 11 4.867 1.667 0.490 0.289 0.700 0.500 CB 1.121 Z: 7 4.068 1.905 0.211 0.248 0.667 0.500 O 1.442 Z: 10 4.556 1.937 0.212 0.258 0.667 0.333 CB 1.280 Z: 8 4.894 1.872 0.232 0.520 0.714 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 13 5.067 1.809 0.273 0.301 0.750 0.333 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 3.712 1.779 0.252 0.382 0.800 0.600 CB 1.056 Z: 7 4.675 1.865 0.339 0.364 0.667 0.333 CB 1.327 11 residues pruned to eliminate duplicates Z: 7 6.104 1.862 0.451 0.347 0.833 0.667 CB 1.307 Z: 7 3.202 1.981 0.085 0.255 0.667 0.333 CB 1.208 Z: 8 5.384 1.624 0.499 0.377 0.714 0.429 N 1.335 Z: 8 8.771 1.977 0.579 0.718 0.714 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 8 6.098 1.946 0.392 0.565 0.857 0.714 CB 0.932 7 residues pruned to eliminate duplicates Z: 10 5.678 1.662 0.392 0.391 0.667 0.333 CB 1.377 Z: 9 5.453 1.715 0.381 0.501 0.750 0.625 N 1.084 Z: 7 4.834 1.690 0.367 0.687 1.000 0.667 CB 0.719 Z: 8 5.118 1.837 0.183 0.603 0.857 0.714 CB 0.941 Z: 6 8.855 1.875 0.677 0.590 0.800 0.800 CB 1.445 6 residues pruned to eliminate duplicates Z: 8 6.666 1.799 -0.003 0.698 1.000 0.571 CB 1.172 Z: 6 3.813 2.058 0.229 0.505 0.600 0.400 CB 1.118 Z: 11 5.254 1.909 0.194 0.251 0.700 0.200 CB 1.386 11 residues pruned to eliminate duplicates Z: 8 9.060 1.844 0.312 0.561 0.857 0.714 O 1.556 Z: 6 10.526 2.055 0.700 0.632 0.800 0.600 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 4.881 1.651 0.592 0.782 0.600 0.600 CB 1.079 Z: 9 12.949 1.878 0.784 0.730 1.000 0.750 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 5.337 1.531 0.615 0.375 0.778 0.222 CB 1.057 Z: 10 4.917 1.707 0.459 0.496 0.778 0.444 CB 0.850 Z: 6 5.184 1.626 0.783 0.677 0.800 0.400 CB 0.849 Z: 7 6.428 1.581 0.407 0.763 0.833 0.833 CB 1.121 Z: 8 6.132 1.785 0.635 0.195 0.714 0.286 N 1.600 5 residues pruned to eliminate duplicates Z: 7 5.050 2.153 -0.194 0.558 0.833 0.667 CB 1.347 14 residues pruned to eliminate duplicates Z: 6 7.685 2.153 0.632 0.848 0.800 0.800 CB 0.907 6 residues pruned to eliminate duplicates 6 1.995 1.478 0.136 0.463 0.600 0.200 CB 0.919 ? Z: 15 6.802 1.751 0.398 0.214 0.786 0.357 N 1.324 10 residues pruned to eliminate duplicates Z: 6 6.550 1.776 0.644 0.709 0.800 0.800 CB 1.037 6 1.504 1.379 0.680 0.342 0.600 0.600 CB 0.575 ? Z: 8 8.989 1.705 0.875 0.834 1.000 0.857 CB 0.797 7 residues pruned to eliminate duplicates Z: 6 2.055 1.567 0.032 0.483 0.600 0.600 CB 0.963 Z: 7 5.611 1.978 0.525 0.498 0.833 0.667 CB 0.913 Z: 10 8.470 1.752 0.363 0.690 0.889 0.556 CB 1.118 9 residues pruned to eliminate duplicates Z: 6 4.236 1.496 0.237 0.522 1.000 0.800 N 1.001 Z: 9 4.847 1.801 0.223 0.485 0.875 0.375 CB 0.903 13 residues pruned to eliminate duplicates Z: 10 5.757 1.632 0.351 0.580 0.889 0.556 N 0.907 Z: 7 4.244 1.770 0.230 0.807 0.833 0.833 CB 0.731 Z: 14 5.173 1.514 0.298 0.389 0.692 0.462 CB 1.187 8 residues pruned to eliminate duplicates Z: 8 6.181 1.687 0.375 0.324 0.857 0.857 N 1.425 Z: 9 2.545 1.458 0.369 0.187 0.500 0.125 C 1.311 Z: 12 7.523 1.405 0.506 0.726 0.909 0.636 CB 0.962 Z: 9 7.188 1.662 0.564 0.655 0.750 0.500 CB 1.128 8 residues pruned to eliminate duplicates Z: 6 6.724 1.610 0.570 0.818 0.800 0.800 CB 1.129 Z: 8 5.256 1.792 0.201 0.603 0.714 0.571 O 1.172 8 residues pruned to eliminate duplicates Z: 7 8.561 1.888 0.152 0.865 1.000 0.833 CB 1.177 Z: 10 11.855 1.925 0.290 0.794 1.000 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 12.219 1.911 0.376 0.897 1.000 1.000 CB 1.176 9 residues pruned to eliminate duplicates Z: 13 4.293 1.564 0.397 0.311 0.583 0.417 CB 1.200 13 residues pruned to eliminate duplicates Z: 9 18.315 2.088 0.601 0.807 1.000 1.000 CB 1.483 9 residues pruned to eliminate duplicates Z: 6 5.489 1.737 0.291 0.419 0.800 0.600 CB 1.490 Z: 6 8.681 2.087 0.556 0.501 0.800 0.200 CB 1.493 Z: 13 10.944 1.816 0.437 0.402 0.917 0.417 CB 1.463 10 residues pruned to eliminate duplicates Z: 10 9.029 1.965 0.147 0.868 0.889 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 6 6.820 1.823 0.522 0.773 0.800 0.800 CB 1.080 Z: 9 5.840 1.852 0.506 0.368 0.875 0.625 CB 0.974 9 residues pruned to eliminate duplicates Z: 12 6.897 1.804 0.442 0.715 0.818 0.636 CB 0.804 12 residues pruned to eliminate duplicates Z: 15 6.737 1.607 0.396 0.334 0.857 0.714 N 1.123 15 residues pruned to eliminate duplicates Z: 6 4.693 1.899 0.025 0.470 0.800 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 7 6.303 1.569 0.301 0.771 0.833 0.500 O 1.191 Z: 13 4.490 1.900 0.056 0.288 0.750 0.583 CB 1.093 9 residues pruned to eliminate duplicates Z: 6 2.245 1.664 0.170 0.395 0.600 0.600 CB 0.960 Z: 9 12.385 1.688 0.610 0.796 1.000 0.750 CB 1.244 12 residues pruned to eliminate duplicates Z: 8 5.395 1.570 0.705 0.776 0.857 0.571 CB 0.697 Z: 11 8.260 1.944 0.447 0.766 0.800 0.600 CB 0.917 11 residues pruned to eliminate duplicates Z: 6 4.248 1.291 0.835 0.676 0.800 0.800 O 0.852 Z: 6 2.543 1.704 0.679 0.299 0.400 0.400 O 1.244 Z: 8 8.505 1.944 0.512 0.357 1.000 0.714 CB 1.277 Z: 6 3.538 1.723 -0.091 0.279 1.000 0.600 N 1.296 Z: 9 4.691 1.792 0.000 0.551 0.875 0.375 CB 1.007 10 residues pruned to eliminate duplicates Z: 9 12.366 1.872 0.772 0.670 0.875 0.625 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 4.263 2.055 -0.036 0.425 0.667 0.333 CB 1.424 7 residues pruned to eliminate duplicates Z: 10 11.482 1.904 0.566 0.690 1.000 0.667 CB 1.079 17 residues pruned to eliminate duplicates Z: 9 6.976 1.820 0.370 0.755 0.750 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 8 4.777 1.842 0.280 0.326 0.857 0.429 CB 1.081 7 residues pruned to eliminate duplicates Z: 7 7.190 1.578 0.579 0.758 1.000 0.667 CB 0.937 7 residues pruned to eliminate duplicates Z: 8 4.546 1.524 0.056 0.495 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 8 12.813 1.911 0.634 0.639 1.000 0.286 CB 1.361 8 residues pruned to eliminate duplicates Z: 11 4.868 1.657 0.153 0.287 0.800 0.300 CB 1.280 6 residues pruned to eliminate duplicates Z: 6 5.806 1.745 0.887 0.840 1.000 0.800 CB 0.588 5 residues pruned to eliminate duplicates Z: 9 8.607 1.778 0.118 0.863 1.000 0.875 CB 1.123 9 residues pruned to eliminate duplicates Z: 11 9.206 1.832 0.409 0.678 0.800 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 6 10.195 1.696 0.735 0.863 1.000 0.400 CB 1.137 Z: 7 3.417 1.628 0.544 0.250 0.667 0.500 CB 1.111 6 1.152 1.549 0.245 0.287 0.600 0.400 CB 0.566 ? Z: 6 6.330 1.946 0.345 0.758 0.800 0.800 CB 1.075 6 residues pruned to eliminate duplicates 7 1.528 1.391 0.234 0.256 0.500 0.167 N 0.961 ? Z: 12 14.051 1.947 0.615 0.900 0.909 0.909 CB 1.059 12 residues pruned to eliminate duplicates Z: 7 10.207 1.867 0.528 0.763 0.833 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 7.246 1.695 0.457 0.837 1.000 1.000 CB 0.829 8 residues pruned to eliminate duplicates Z: 11 4.432 1.637 0.621 0.230 0.600 0.200 CB 1.206 Z: 11 5.968 1.811 0.095 0.650 0.900 0.800 CB 0.919 6 residues pruned to eliminate duplicates Z: 10 6.056 1.807 0.420 0.450 0.889 0.667 CB 0.932 Z: 9 13.302 1.903 0.674 0.759 1.000 0.875 CB 1.172 9 residues pruned to eliminate duplicates Z: 6 5.780 1.881 0.155 0.445 1.000 0.600 CB 1.259 Z: 14 3.948 1.468 0.227 0.373 0.923 0.538 CB 0.755 Z: 6 3.789 1.456 0.411 0.459 0.800 0.400 O 1.075 Z: 8 2.847 1.681 0.222 0.212 0.571 0.286 O 1.288 Z: 7 4.629 1.959 0.019 0.518 0.667 0.500 N 1.395 7 0.996 1.414 0.341 0.341 0.500 0.333 CB 0.509 ? Z: 7 3.031 1.585 0.305 0.235 1.000 0.500 CB 0.814 Z: 8 8.831 1.968 0.001 0.826 1.000 1.000 CB 1.277 11 residues pruned to eliminate duplicates Z: 7 3.003 1.607 0.035 0.375 0.667 0.333 N 1.263 Z: 19 7.053 1.751 0.426 0.367 0.889 0.389 CB 0.864 15 residues pruned to eliminate duplicates Z: 8 5.925 1.840 0.140 0.567 0.857 0.571 CB 1.168 Z: 9 9.511 1.828 0.543 0.747 0.875 0.625 CB 1.093 8 residues pruned to eliminate duplicates Z: 7 10.256 1.940 0.467 0.688 1.000 0.333 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 3.634 1.768 0.215 0.409 0.750 0.375 CB 0.878 9 residues pruned to eliminate duplicates Z: 7 10.154 1.942 0.390 0.736 1.000 0.833 CB 1.242 7 residues pruned to eliminate duplicates Z: 7 5.299 1.793 0.317 0.564 1.000 0.333 CB 0.861 7 residues pruned to eliminate duplicates Z: 7 8.357 2.010 0.479 0.779 0.833 0.833 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 2.870 1.534 0.325 0.294 0.667 0.333 N 1.089 Z: 9 4.887 1.509 0.398 0.305 0.750 0.375 O 1.356 Z: 9 7.538 1.706 0.325 0.502 0.875 0.375 N 1.345 10 residues pruned to eliminate duplicates Z: 9 7.574 1.614 0.351 0.819 0.875 0.750 O 1.064 8 residues pruned to eliminate duplicates Z: 8 6.635 1.717 0.252 0.707 0.857 0.714 CB 1.127 8 residues pruned to eliminate duplicates Z: 8 5.329 1.786 0.335 0.563 0.857 0.571 CB 0.927 6 residues pruned to eliminate duplicates Z: 12 4.498 1.610 0.525 0.198 0.636 0.182 CB 1.243 Z: 9 11.009 1.812 0.377 0.815 1.000 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 6 2.840 1.674 0.227 0.313 0.600 0.400 CB 1.268 6 residues pruned to eliminate duplicates Z: 6 4.305 1.313 0.191 0.728 1.000 0.600 CB 1.002 Z: 7 2.855 1.725 0.222 0.209 0.667 0.333 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 9.186 2.095 -0.134 0.806 1.000 1.000 CB 1.465 8 residues pruned to eliminate duplicates Z: 8 5.317 1.800 0.277 0.531 0.714 0.571 CB 1.187 Z: 6 3.957 2.115 -0.227 0.666 0.800 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 6 3.426 1.577 0.328 0.327 0.800 0.200 CB 1.106 Z: 6 4.325 1.360 1.212 0.476 0.800 0.400 CB 0.823 Z: 8 7.167 2.175 0.363 0.203 0.857 0.429 CB 1.517 8 residues pruned to eliminate duplicates Z: 9 3.670 1.888 0.257 0.446 0.875 0.625 CB 0.660 9 residues pruned to eliminate duplicates Z: 13 5.901 1.700 0.713 0.206 0.750 0.583 N 1.104 Z: 6 4.401 2.048 0.056 0.591 1.000 0.600 CB 0.834 Z: 6 3.237 1.311 0.825 0.449 0.600 0.400 N 1.062 Z: 7 2.452 1.600 0.413 0.593 0.833 0.500 CB 0.486 Z: 13 4.184 1.594 0.493 0.253 0.667 0.500 CB 1.012 Z: 6 4.208 1.381 0.630 0.464 1.000 0.800 CB 0.867 Z: 7 3.185 1.330 0.843 0.253 0.667 0.500 CB 1.057 6 1.628 1.547 0.170 0.311 0.800 0.400 CB 0.620 ? Z: 8 6.599 1.558 0.543 0.750 1.000 0.714 CB 0.830 6 residues pruned to eliminate duplicates Z: 9 2.835 1.665 -0.015 0.395 0.875 0.500 CB 0.780 Z: 6 3.685 1.471 0.747 0.406 0.800 0.800 N 0.885 Z: 7 10.302 1.953 0.431 0.669 0.833 0.500 CB 1.546 7 residues pruned to eliminate duplicates Z: 6 2.537 1.340 0.572 0.414 0.600 0.200 O 0.982 Z: 9 2.834 1.344 0.063 0.378 0.875 0.625 O 0.912 Z: 6 4.993 1.641 0.175 0.594 1.000 1.000 N 1.058 Z: 6 2.918 1.426 0.998 0.297 0.800 0.600 CB 0.718 Z: 7 4.674 1.680 0.137 0.421 1.000 0.500 CB 1.084 Z: 6 4.364 2.006 -0.137 0.554 1.000 1.000 CB 1.070 6 residues pruned to eliminate duplicates Z: 12 4.858 1.661 0.481 0.212 0.727 0.455 N 1.149 12 residues pruned to eliminate duplicates Z: 6 6.299 1.551 0.938 0.582 0.800 0.600 CB 1.083 Z: 7 7.181 1.516 0.256 0.735 1.000 0.833 CB 1.246 8 residues pruned to eliminate duplicates Z: 8 4.483 1.290 1.112 0.236 0.857 0.286 C 0.985 Z: 8 5.128 1.709 0.088 0.516 1.000 0.857 CB 1.026 8 residues pruned to eliminate duplicates Z: 6 2.260 1.855 -0.185 0.341 0.800 0.400 CB 0.993 Z: 6 2.735 1.316 0.675 0.411 0.800 0.600 CB 0.761 Z: 7 5.828 1.401 0.611 0.481 0.833 0.500 CB 1.289 Z: 6 4.891 1.733 0.513 0.455 1.000 0.600 CB 0.874 Z: 10 6.682 2.038 0.020 0.319 0.889 0.889 N 1.471 10 residues pruned to eliminate duplicates 7 1.657 1.336 0.174 0.495 0.833 0.167 CB 0.520 ? Z: 6 3.927 1.615 0.439 0.296 0.800 0.400 CB 1.187 Z: 11 11.700 1.907 0.490 0.578 0.900 0.500 CB 1.342 18 residues pruned to eliminate duplicates Z: 9 5.867 1.783 0.507 0.381 0.875 0.750 CB 1.001 Z: 8 5.198 1.726 0.213 0.351 0.857 0.286 O 1.286 6 residues pruned to eliminate duplicates Z: 22 7.320 1.703 0.174 0.353 0.857 0.524 CB 1.093 37 residues pruned to eliminate duplicates Z: 7 2.517 1.257 0.367 0.365 1.000 0.500 CB 0.691 Z: 10 3.733 1.685 0.478 0.224 0.556 0.333 CB 1.243 Z: 6 2.344 1.328 0.522 0.446 0.600 0.400 CB 0.914 Z: 7 14.923 1.855 1.055 0.642 0.833 0.833 N 1.680 9 residues pruned to eliminate duplicates Z: 7 12.014 1.676 0.500 0.821 1.000 1.000 O 1.477 Z: 9 6.286 1.456 0.599 0.487 0.875 0.500 CB 1.105 Z: 6 2.410 1.247 0.604 0.285 0.800 0.600 CB 0.858 Z: 6 5.130 1.432 0.485 0.601 0.800 0.400 N 1.225 Z: 8 4.196 1.456 0.789 0.317 0.857 0.286 CB 0.869 Z: 6 2.856 1.556 0.434 0.362 0.600 0.400 O 1.107 Z: 9 10.508 1.974 0.119 0.776 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 6 3.021 1.591 0.035 0.583 0.800 0.600 CB 0.947 Z: 10 7.182 1.665 0.616 0.689 0.667 0.444 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 4.957 1.717 0.353 0.694 0.667 0.667 CB 1.095 5 residues pruned to eliminate duplicates Z: 9 5.187 1.551 0.202 0.501 0.875 0.375 N 1.123 9 residues pruned to eliminate duplicates Z: 8 4.381 1.662 0.309 0.356 0.714 0.286 CB 1.245 Z: 11 3.424 1.487 0.374 0.277 0.900 0.600 CB 0.758 6 1.255 1.225 0.384 0.115 0.600 0.200 N 0.898 ? Z: 7 4.021 1.504 0.100 0.441 1.000 0.500 CB 1.055 6 1.873 1.608 0.452 0.166 0.800 0.200 CB 0.673 ? Z: 12 4.819 1.609 0.310 0.372 0.727 0.364 CB 1.088 Z: 6 3.344 1.390 0.514 0.419 0.800 0.600 O 0.967 6 1.128 1.300 -0.171 0.145 0.800 0.400 O 0.907 ? Z: 7 20.715 1.880 1.093 0.810 1.000 0.667 N 1.640 7 residues pruned to eliminate duplicates Z: 15 4.896 1.541 0.593 0.320 0.643 0.429 CB 1.011 15 residues pruned to eliminate duplicates Z: 12 6.259 1.794 0.498 0.252 0.727 0.364 N 1.285 7 residues pruned to eliminate duplicates 6 1.724 0.988 0.664 0.421 1.000 0.800 N 0.509 ? Z: 6 2.084 1.342 0.406 0.300 0.600 0.600 O 1.029 Z: 6 2.580 1.757 0.337 0.100 0.800 0.600 CB 1.024 Z: 7 6.635 1.809 0.287 0.664 0.833 0.667 N 1.200 7 residues pruned to eliminate duplicates Z: 6 2.186 1.585 0.530 0.105 0.600 0.200 N 1.110 Z: 12 2.987 1.654 0.199 0.203 0.636 0.364 CB 1.015 6 1.531 1.576 0.227 0.100 0.600 0.400 N 0.983 ? Z: 7 5.387 1.627 0.248 0.393 0.833 0.333 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 2.396 1.475 0.190 0.322 0.800 0.600 CB 0.928 Using tripeptides from previous cycle as seeds Z: 7 7.386 2.090 0.276 0.421 0.833 0.333 CB 1.473 7 residues pruned to eliminate duplicates Z: 7 5.190 2.034 0.278 0.368 0.833 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 6.793 2.145 0.151 0.366 0.800 0.200 O 1.775 6 residues pruned to eliminate duplicates Z: 8 6.797 1.898 0.272 0.460 0.857 0.714 CB 1.294 8 residues pruned to eliminate duplicates Z: 17 10.608 2.033 0.269 0.649 0.812 0.562 CB 1.101 17 residues pruned to eliminate duplicates Z: 10 14.818 2.143 0.488 0.822 0.889 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 11 12.112 1.997 0.514 0.702 0.900 0.500 CB 1.171 11 residues pruned to eliminate duplicates Z: 9 13.993 2.193 0.494 0.817 0.875 0.750 CB 1.310 9 residues pruned to eliminate duplicates Z: 12 10.789 2.086 0.535 0.656 0.818 0.636 CB 1.075 13 residues pruned to eliminate duplicates Z: 10 13.317 1.966 0.593 0.880 0.778 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 12 10.363 2.129 0.394 0.709 0.818 0.636 CB 1.065 12 residues pruned to eliminate duplicates Z: 12 9.654 2.083 0.272 0.711 0.818 0.727 CB 1.109 11 residues pruned to eliminate duplicates Z: 11 13.662 2.032 0.583 0.796 0.800 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 18 12.748 2.025 0.343 0.601 0.824 0.588 CB 1.254 18 residues pruned to eliminate duplicates Z: 11 7.992 2.068 0.498 0.667 0.600 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 17 15.632 2.092 0.391 0.678 0.812 0.562 CB 1.403 11 residues pruned to eliminate duplicates Z: 9 14.906 1.909 0.577 0.699 1.000 0.625 CB 1.460 9 residues pruned to eliminate duplicates Z: 9 9.388 1.881 0.496 0.644 0.750 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 10 9.955 1.806 0.471 0.516 0.889 0.556 CB 1.383 10 residues pruned to eliminate duplicates Z: 8 9.142 1.711 0.786 0.531 0.857 0.429 CB 1.280 Z: 7 8.021 1.782 0.737 0.590 0.833 0.500 CB 1.164 15 residues pruned to eliminate duplicates Z: 6 7.332 1.992 0.292 0.605 0.800 0.400 CB 1.442 6 residues pruned to eliminate duplicates Z: 8 9.374 1.691 0.842 0.636 0.857 0.571 N 1.168 8 residues pruned to eliminate duplicates Z: 10 5.426 1.718 0.147 0.431 0.778 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 6 4.130 1.201 1.022 0.356 1.000 0.400 N 0.887 5 residues pruned to eliminate duplicates Z: 6 3.161 1.694 0.130 0.205 0.800 0.200 N 1.308 Z: 10 4.592 1.404 0.305 0.629 0.889 0.667 CB 0.832 10 residues pruned to eliminate duplicates Z: 8 5.309 1.833 0.101 0.310 0.857 0.571 N 1.433 8 residues pruned to eliminate duplicates Z: 8 4.904 1.791 0.077 0.434 0.857 0.571 N 1.201 8 residues pruned to eliminate duplicates Z: 11 9.748 1.854 0.301 0.395 1.000 0.800 N 1.429 10 residues pruned to eliminate duplicates Z: 6 3.910 1.643 0.182 0.434 0.800 0.400 CB 1.205 6 residues pruned to eliminate duplicates 6 1.201 1.815 0.049 0.171 0.600 0.400 CB 0.701 ? Z: 7 2.381 1.268 0.241 0.506 0.667 0.167 CB 0.922 4 residues pruned to eliminate duplicates Z: 6 7.260 1.584 0.720 0.419 1.000 1.000 O 1.296 6 residues pruned to eliminate duplicates Z: 6 5.229 1.643 0.713 0.309 0.800 0.600 O 1.283 6 residues pruned to eliminate duplicates Z: 6 4.496 1.757 0.474 0.526 0.800 0.200 CB 0.946 Z: 6 7.140 1.806 0.361 0.330 1.000 0.800 CA 1.566 4 residues pruned to eliminate duplicates Z: 7 7.547 1.648 0.570 0.432 1.000 0.500 N 1.278 8 residues pruned to eliminate duplicates Z: 7 4.127 1.588 0.838 0.385 0.667 0.333 CB 0.978 7 residues pruned to eliminate duplicates Z: 10 12.159 1.964 0.384 0.598 1.000 0.556 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 5.668 1.385 0.373 0.525 1.000 0.429 CB 1.099 Z: 6 10.280 1.960 0.717 0.857 1.000 0.800 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 12.496 1.983 0.624 0.835 1.000 1.000 CB 1.299 6 residues pruned to eliminate duplicates Z: 6 9.600 1.893 0.833 0.779 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 6 10.660 1.881 0.963 0.812 1.000 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 3.882 1.826 0.502 0.203 0.800 0.400 CB 1.126 6 residues pruned to eliminate duplicates Z: 7 4.276 1.944 0.115 0.327 0.833 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 9 4.223 1.833 -0.117 0.237 0.875 0.500 CB 1.430 8 residues pruned to eliminate duplicates Z: 8 5.853 1.642 0.204 0.334 1.000 0.571 N 1.341 7 residues pruned to eliminate duplicates 7 1.898 1.360 0.612 0.160 0.500 0.333 O 1.070 ? Z: 6 4.065 1.563 0.848 0.373 0.600 0.400 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 5.541 1.621 0.461 0.684 1.000 0.500 CB 0.807 Z: 8 4.251 1.266 0.578 0.546 1.000 0.857 CB 0.768 8 residues pruned to eliminate duplicates Z: 6 5.322 1.766 0.386 0.608 0.800 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 9 21.296 2.236 0.534 0.756 1.000 0.875 CB 1.747 9 residues pruned to eliminate duplicates Z: 9 17.454 2.131 0.331 0.742 1.000 0.500 CB 1.751 9 residues pruned to eliminate duplicates Z: 13 12.113 1.893 0.432 0.543 0.917 0.417 CB 1.349 13 residues pruned to eliminate duplicates Z: 12 14.330 1.991 0.606 0.549 0.909 0.636 N 1.417 12 residues pruned to eliminate duplicates Z: 15 10.980 1.942 0.680 0.402 0.714 0.429 CB 1.397 15 residues pruned to eliminate duplicates Z: 9 11.794 2.139 0.526 0.608 0.750 0.625 N 1.538 9 residues pruned to eliminate duplicates Z: 12 11.408 1.845 0.688 0.444 0.818 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 9 15.490 2.085 0.676 0.714 1.000 0.625 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 19.521 2.016 0.731 0.810 1.000 0.625 O 1.510 8 residues pruned to eliminate duplicates Z: 10 14.447 1.967 0.676 0.751 0.889 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 10 11.391 1.905 0.688 0.610 0.889 0.333 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 14.817 2.122 0.674 0.779 0.857 0.857 CB 1.438 8 residues pruned to eliminate duplicates Z: 6 9.237 2.063 0.184 0.612 1.000 0.600 CB 1.521 6 residues pruned to eliminate duplicates Z: 8 8.108 2.033 0.213 0.498 1.000 0.571 CB 1.245 8 residues pruned to eliminate duplicates Z: 9 5.708 1.816 0.615 0.413 0.875 0.500 CB 0.862 9 residues pruned to eliminate duplicates Z: 11 9.243 1.729 0.342 0.493 0.900 0.500 N 1.410 10 residues pruned to eliminate duplicates Z: 6 2.716 1.521 0.421 0.113 0.800 0.400 CB 1.146 6 residues pruned to eliminate duplicates Z: 10 12.357 1.880 0.432 0.512 1.000 0.444 CB 1.512 11 residues pruned to eliminate duplicates Z: 7 5.733 1.565 0.503 0.463 0.833 0.500 N 1.239 6 residues pruned to eliminate duplicates Z: 9 4.547 1.544 0.483 0.308 0.750 0.250 N 1.159 Z: 6 7.128 2.030 0.260 0.472 0.800 0.400 N 1.603 9 residues pruned to eliminate duplicates Z: 7 4.451 1.689 0.667 0.287 0.833 0.167 CB 0.984 Z: 8 7.131 1.859 0.025 0.751 1.000 0.857 CB 1.131 Z: 6 10.111 2.126 0.152 0.669 1.000 1.000 CB 1.579 7 residues pruned to eliminate duplicates Z: 7 6.640 1.511 0.182 0.852 1.000 0.833 CB 1.122 7 residues pruned to eliminate duplicates Z: 19 10.269 2.005 0.210 0.343 0.833 0.389 CB 1.420 19 residues pruned to eliminate duplicates Z: 7 8.145 1.649 0.595 0.623 0.833 0.333 CB 1.351 7 residues pruned to eliminate duplicates Z: 12 11.497 2.016 0.470 0.430 0.818 0.455 CB 1.537 12 residues pruned to eliminate duplicates Z: 10 9.401 2.162 0.511 0.332 0.778 0.444 CB 1.481 10 residues pruned to eliminate duplicates Z: 13 9.944 1.965 0.399 0.475 0.833 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 19 9.229 1.836 0.428 0.391 0.833 0.444 CB 1.117 15 residues pruned to eliminate duplicates Z: 7 5.342 1.886 0.419 0.345 0.833 0.333 CB 1.157 Z: 6 4.199 1.975 0.401 0.378 0.600 0.400 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 5.884 1.863 0.395 0.393 0.800 0.200 CB 1.418 Z: 6 3.516 1.813 -0.140 0.451 0.800 0.600 N 1.325 Z: 9 11.152 2.012 0.325 0.744 1.000 0.625 CB 1.188 13 residues pruned to eliminate duplicates Z: 10 9.129 1.802 0.356 0.531 0.889 0.556 CB 1.359 10 residues pruned to eliminate duplicates Z: 12 8.945 1.922 0.393 0.519 0.727 0.273 CB 1.359 19 residues pruned to eliminate duplicates Z: 6 11.704 2.005 0.442 0.805 1.000 0.600 CB 1.387 6 residues pruned to eliminate duplicates Z: 12 10.124 1.980 0.198 0.660 0.818 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 13 11.940 1.930 0.475 0.625 0.833 0.333 CB 1.291 12 residues pruned to eliminate duplicates Z: 6 13.332 1.886 1.039 0.767 1.000 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 7 9.663 1.971 0.608 0.678 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 12 6.755 1.843 0.205 0.315 0.818 0.364 CB 1.376 18 residues pruned to eliminate duplicates Z: 6 2.406 1.627 0.323 0.313 0.800 0.400 N 0.768 6 residues pruned to eliminate duplicates Z: 6 6.504 1.934 0.063 0.452 1.000 0.200 N 1.486 11 residues pruned to eliminate duplicates Z: 9 3.805 1.632 0.351 0.296 0.875 0.375 N 0.876 Z: 9 8.708 1.829 0.298 0.591 1.000 0.500 CB 1.189 8 residues pruned to eliminate duplicates Z: 11 11.888 1.650 0.703 0.555 1.000 0.500 CB 1.268 10 residues pruned to eliminate duplicates Z: 10 9.454 1.940 0.571 0.721 0.889 0.667 CB 0.953 10 residues pruned to eliminate duplicates Z: 10 5.553 1.985 0.249 0.690 0.778 0.667 CB 0.807 10 residues pruned to eliminate duplicates Z: 11 5.825 1.923 0.557 0.493 0.700 0.400 CB 0.885 11 residues pruned to eliminate duplicates Z: 11 9.275 2.036 0.768 0.613 0.700 0.500 CB 1.045 11 residues pruned to eliminate duplicates Z: 16 10.474 1.800 0.447 0.466 0.800 0.333 N 1.343 16 residues pruned to eliminate duplicates Z: 13 11.253 1.767 0.468 0.802 0.917 0.667 CB 1.050 13 residues pruned to eliminate duplicates Z: 13 10.132 1.772 0.531 0.768 0.833 0.583 CB 1.021 13 residues pruned to eliminate duplicates Z: 13 10.633 1.768 0.470 0.816 0.917 0.583 CB 0.979 13 residues pruned to eliminate duplicates Z: 7 4.652 1.743 0.335 0.197 0.833 0.167 N 1.407 7 residues pruned to eliminate duplicates Z: 9 7.042 1.877 0.294 0.341 0.875 0.375 CB 1.394 5 residues pruned to eliminate duplicates Z: 7 10.882 1.674 0.797 0.651 1.000 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 8.310 1.754 0.637 0.663 0.800 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 11 7.122 1.800 0.668 0.244 0.800 0.100 CB 1.259 11 residues pruned to eliminate duplicates Z: 10 3.792 1.890 0.221 0.273 0.667 0.222 CB 1.064 10 residues pruned to eliminate duplicates Z: 13 8.151 1.748 0.761 0.343 0.750 0.333 CB 1.208 13 residues pruned to eliminate duplicates Z: 12 10.892 1.873 0.467 0.485 0.818 0.455 CB 1.482 9 residues pruned to eliminate duplicates Z: 6 7.984 1.702 0.454 0.709 1.000 0.600 N 1.193 Z: 8 9.774 1.752 0.665 0.630 1.000 0.429 CB 1.121 5 residues pruned to eliminate duplicates Z: 11 9.489 1.649 0.552 0.589 0.900 0.400 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 16.334 1.918 0.580 0.838 1.000 0.778 CB 1.343 10 residues pruned to eliminate duplicates Z: 8 8.462 2.024 0.076 0.478 0.857 0.429 N 1.752 8 residues pruned to eliminate duplicates Z: 9 9.856 2.075 0.045 0.724 0.875 0.750 CB 1.499 9 residues pruned to eliminate duplicates Z: 12 12.487 1.917 0.380 0.501 0.909 0.636 CB 1.563 12 residues pruned to eliminate duplicates Z: 9 14.484 2.004 0.308 0.690 1.000 0.875 CB 1.642 9 residues pruned to eliminate duplicates Z: 8 18.894 2.242 0.350 0.850 1.000 0.714 CB 1.748 8 residues pruned to eliminate duplicates Z: 10 13.367 1.939 0.281 0.811 1.000 0.889 CB 1.369 10 residues pruned to eliminate duplicates Z: 14 9.441 2.176 0.158 0.273 0.923 0.615 CB 1.456 16 residues pruned to eliminate duplicates Z: 6 3.583 2.113 0.149 0.180 0.600 0.400 O 1.617 6 residues pruned to eliminate duplicates Z: 11 7.837 2.094 0.263 0.289 0.700 0.500 N 1.697 11 residues pruned to eliminate duplicates Z: 13 7.442 1.942 0.363 0.256 0.833 0.417 CB 1.288 13 residues pruned to eliminate duplicates Z: 12 10.563 2.140 0.372 0.307 0.818 0.364 CB 1.643 12 residues pruned to eliminate duplicates Z: 6 5.869 1.974 0.415 0.333 0.800 0.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 3.119 1.807 0.224 0.354 0.571 0.286 N 1.091 Z: 6 3.938 1.559 0.879 0.468 0.800 0.600 CB 0.777 4 residues pruned to eliminate duplicates Z: 9 6.207 1.745 0.518 0.553 0.875 0.375 CB 0.899 11 residues pruned to eliminate duplicates Z: 8 9.586 1.633 0.515 0.675 0.857 0.571 N 1.454 8 residues pruned to eliminate duplicates Z: 8 8.006 1.677 0.505 0.724 1.000 0.429 CB 0.979 8 residues pruned to eliminate duplicates Z: 7 10.744 1.921 0.559 0.721 0.833 0.167 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 7.697 1.737 0.891 0.618 0.714 0.286 CB 1.109 8 residues pruned to eliminate duplicates Z: 9 8.787 1.836 0.571 0.548 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 6 4.634 1.519 0.739 0.520 0.800 0.800 CB 0.961 Z: 6 3.887 1.619 0.340 0.436 0.800 0.400 O 1.070 12 residues pruned to eliminate duplicates Z: 7 5.212 1.800 0.148 0.407 0.833 0.500 CB 1.362 Z: 7 5.468 1.781 0.214 0.487 0.833 0.500 N 1.255 14 residues pruned to eliminate duplicates Z: 11 9.014 1.773 0.263 0.443 0.900 0.500 CB 1.501 11 residues pruned to eliminate duplicates Z: 10 6.855 1.862 0.349 0.348 0.778 0.222 N 1.380 10 residues pruned to eliminate duplicates Z: 12 9.193 1.755 0.335 0.564 0.909 0.636 CB 1.224 12 residues pruned to eliminate duplicates Z: 10 12.230 1.915 0.570 0.509 0.889 0.444 CB 1.511 10 residues pruned to eliminate duplicates Z: 10 14.885 1.915 0.579 0.620 1.000 0.889 N 1.465 10 residues pruned to eliminate duplicates Z: 10 12.184 1.888 0.374 0.678 0.889 0.889 N 1.494 10 residues pruned to eliminate duplicates Z: 9 10.719 1.885 0.356 0.623 0.875 0.750 CB 1.509 9 residues pruned to eliminate duplicates Z: 10 12.323 1.878 0.628 0.527 0.889 0.667 CB 1.472 10 residues pruned to eliminate duplicates Z: 10 6.546 1.768 0.254 0.498 0.778 0.222 CB 1.267 8 residues pruned to eliminate duplicates Z: 7 14.575 1.963 0.831 0.668 0.833 0.833 CB 1.701 7 residues pruned to eliminate duplicates Z: 7 15.422 1.979 1.094 0.661 0.833 0.833 CB 1.572 7 residues pruned to eliminate duplicates Z: 8 11.635 1.748 0.527 0.780 0.857 0.571 O 1.501 8 residues pruned to eliminate duplicates Z: 11 9.575 1.834 0.737 0.599 0.800 0.300 CB 1.081 11 residues pruned to eliminate duplicates Z: 8 12.670 1.873 0.896 0.585 0.857 0.714 CB 1.450 9 residues pruned to eliminate duplicates Z: 8 15.322 1.774 1.190 0.791 1.000 0.429 CB 1.154 8 residues pruned to eliminate duplicates Z: 10 16.279 1.739 0.982 0.827 1.000 0.889 CB 1.186 8 residues pruned to eliminate duplicates Z: 10 16.405 1.693 1.067 0.794 1.000 0.778 N 1.208 9 residues pruned to eliminate duplicates Z: 10 13.219 1.791 0.880 0.733 0.889 0.556 CB 1.194 10 residues pruned to eliminate duplicates Z: 7 8.278 1.986 0.343 0.695 0.833 0.500 CB 1.272 6 residues pruned to eliminate duplicates Z: 7 8.818 1.908 0.499 0.579 0.833 0.167 CB 1.400 7 residues pruned to eliminate duplicates Z: 8 6.485 1.900 -0.124 0.711 1.000 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 7.496 1.892 0.088 0.631 0.875 0.375 CB 1.301 9 residues pruned to eliminate duplicates Z: 9 9.434 1.888 0.027 0.669 1.000 0.375 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 8.658 1.878 0.183 0.686 0.875 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 7 8.316 1.859 0.156 0.681 1.000 0.333 N 1.337 7 residues pruned to eliminate duplicates Z: 6 3.786 1.756 0.109 0.416 0.800 0.600 CB 1.186 5 residues pruned to eliminate duplicates Z: 11 10.084 1.850 0.203 0.589 1.000 0.800 CB 1.316 13 residues pruned to eliminate duplicates Z: 10 12.077 1.710 0.726 0.545 1.000 0.444 O 1.305 11 residues pruned to eliminate duplicates Z: 9 12.426 1.807 0.500 0.687 1.000 0.500 CB 1.365 8 residues pruned to eliminate duplicates Z: 10 10.378 1.629 0.759 0.562 1.000 0.333 CB 1.136 10 residues pruned to eliminate duplicates Z: 12 7.463 1.875 0.500 0.284 0.818 0.364 CB 1.248 12 residues pruned to eliminate duplicates Z: 11 12.861 1.930 0.567 0.546 0.900 0.500 CB 1.430 12 residues pruned to eliminate duplicates Z: 8 11.211 1.907 0.630 0.650 0.857 0.429 CB 1.382 8 residues pruned to eliminate duplicates Z: 10 5.357 1.533 0.382 0.487 0.889 0.556 CB 0.960 Z: 8 7.796 1.587 0.354 0.705 1.000 0.429 O 1.138 10 residues pruned to eliminate duplicates Z: 8 9.301 1.607 0.477 0.711 1.000 0.429 CB 1.223 8 residues pruned to eliminate duplicates Z: 8 7.924 1.526 0.719 0.693 0.857 0.429 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 7.660 1.906 0.223 0.703 0.833 0.500 CB 1.339 Z: 10 7.672 1.897 -0.039 0.686 0.778 0.444 N 1.521 9 residues pruned to eliminate duplicates Z: 8 8.325 1.945 0.047 0.846 0.857 0.857 CB 1.338 Z: 9 7.718 1.982 -0.058 0.771 0.875 0.625 CB 1.315 32 residues pruned to eliminate duplicates Z: 8 9.540 2.029 0.040 0.841 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates Z: 9 8.903 1.823 0.064 0.830 0.875 0.750 CB 1.395 9 residues pruned to eliminate duplicates Z: 13 8.933 1.917 0.235 0.516 0.917 0.583 CB 1.169 11 residues pruned to eliminate duplicates Z: 7 9.383 1.718 0.419 0.640 1.000 0.333 N 1.378 Z: 7 5.463 1.652 0.391 0.570 0.833 0.167 N 1.088 7 residues pruned to eliminate duplicates Z: 9 6.424 1.686 0.538 0.300 0.875 0.375 N 1.252 9 residues pruned to eliminate duplicates Z: 7 6.663 1.685 0.663 0.416 0.833 0.167 N 1.272 7 residues pruned to eliminate duplicates Z: 9 8.100 1.610 0.874 0.410 0.875 0.500 N 1.192 9 residues pruned to eliminate duplicates Z: 6 4.625 1.783 0.473 0.519 0.600 0.000 N 1.289 6 residues pruned to eliminate duplicates 386 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 6 D: 7 E: 7 F: 7 G: 6 H: 6 I: 6 J: 18 K: 9 L: 11 M: 17 N: 6 O: 6 P: 8 Q: 6 R: 8 S: 7 T: 9 U: 10 V: 11 W: 18 X: 13 Y: 14 Z: 9 Z: 13 Z: 13 Z: 12 Z: 9 Z: 15 Z: 13 Z: 10 Z: 11 Z: 9 Z: 12 Z: 9 Z: 11 Z: 7 CC for partial structure against native data = 12.36 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.449, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.582, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.582, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4365 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 952 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.242 2.290 0.150 0.829 0.800 0.800 CB 1.317 B: 6 4.590 1.990 0.384 0.567 0.800 0.600 CB 0.873 C: 9 13.587 1.974 0.375 0.880 1.000 0.625 CB 1.281 6 residues pruned to eliminate duplicates D: 10 12.618 2.042 0.358 0.805 0.889 0.778 CB 1.308 E: 14 9.519 2.038 0.078 0.602 0.923 0.615 CB 1.182 F: 10 6.382 1.692 0.668 0.364 0.778 0.333 CB 1.121 G: 15 7.304 2.039 0.377 0.221 0.786 0.500 CB 1.226 H: 7 7.777 1.923 0.019 0.829 1.000 0.667 CB 1.219 I: 8 12.400 2.041 0.175 0.813 1.000 0.857 CB 1.488 J: 7 6.296 1.733 0.658 0.678 0.833 0.500 CB 0.911 6 residues pruned to eliminate duplicates K: 8 4.316 1.882 0.114 0.823 1.000 0.857 CB 0.588 L: 9 6.302 1.773 0.198 0.757 0.875 0.625 CB 0.954 9 residues pruned to eliminate duplicates M: 7 9.751 2.213 0.430 0.814 0.833 0.667 CB 1.148 N: 11 9.087 1.599 0.267 0.788 0.900 0.900 O 1.223 O: 14 10.012 1.946 0.244 0.464 0.846 0.308 CB 1.405 P: 9 18.572 2.222 0.495 0.771 1.000 0.750 CB 1.555 10 residues pruned to eliminate duplicates Q: 9 11.525 1.990 0.139 0.846 1.000 1.000 CB 1.336 7 residues pruned to eliminate duplicates R: 8 3.817 1.964 0.082 0.285 0.571 0.286 CB 1.514 S: 6 5.391 2.065 0.468 0.298 0.600 0.400 CB 1.661 T: 8 10.974 2.066 0.359 0.785 1.000 0.714 CB 1.149 U: 8 2.300 1.534 0.568 0.338 0.571 0.571 N 0.755 V: 8 3.252 1.882 0.062 0.331 0.714 0.429 CB 1.035 6 residues pruned to eliminate duplicates W: 13 8.492 1.875 0.353 0.529 0.917 0.500 CB 1.025 X: 8 12.156 2.073 0.645 0.890 1.000 1.000 CB 0.969 8 residues pruned to eliminate duplicates Y: 6 8.649 1.982 0.253 0.663 1.000 0.800 CB 1.339 Z: 8 9.876 1.878 0.301 0.678 1.000 0.714 N 1.297 Z: 6 8.524 2.277 0.496 0.500 0.600 0.400 CB 1.866 12 residues pruned to eliminate duplicates Z: 7 16.073 2.252 0.404 0.847 0.833 0.833 CB 1.849 7 residues pruned to eliminate duplicates Z: 10 16.981 2.017 0.585 0.782 1.000 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 9 16.398 2.179 0.239 0.782 1.000 0.875 CB 1.676 9 residues pruned to eliminate duplicates Z: 12 4.498 1.653 0.270 0.469 0.636 0.455 N 1.048 12 residues pruned to eliminate duplicates Z: 9 6.346 1.886 0.300 0.742 0.875 0.750 CB 0.842 Z: 8 5.128 1.994 -0.115 0.512 1.000 0.429 CB 1.086 Z: 8 3.355 1.400 0.043 0.591 0.857 0.571 O 0.929 Z: 11 7.099 1.831 0.493 0.528 0.800 0.600 CB 0.999 11 residues pruned to eliminate duplicates Z: 14 7.550 1.833 0.247 0.356 0.692 0.308 N 1.547 14 residues pruned to eliminate duplicates Z: 6 5.616 2.054 0.654 0.292 0.600 0.600 CB 1.556 Z: 10 11.875 1.666 0.801 0.874 1.000 0.667 CB 0.960 Z: 13 7.617 2.001 0.191 0.333 0.750 0.417 CB 1.476 Z: 7 4.106 1.994 0.409 0.318 0.500 0.167 N 1.459 7 residues pruned to eliminate duplicates Z: 9 5.823 1.804 0.419 0.305 0.750 0.500 N 1.332 Z: 8 9.518 2.123 0.227 0.797 1.000 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 17 8.796 1.872 0.155 0.288 0.875 0.625 CB 1.476 13 residues pruned to eliminate duplicates Z: 6 7.376 2.060 0.266 0.831 0.800 0.600 CB 1.188 6 residues pruned to eliminate duplicates Z: 7 10.156 2.017 0.239 0.599 1.000 0.833 N 1.509 7 residues pruned to eliminate duplicates Z: 8 4.521 1.901 -0.062 0.366 0.714 0.571 N 1.549 Z: 8 5.118 1.912 -0.058 0.610 0.857 0.714 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 5.830 1.682 0.219 0.672 1.000 0.800 CB 1.084 Z: 7 3.434 1.512 0.216 0.430 0.833 0.833 CB 0.984 Z: 7 2.463 1.850 0.199 0.435 0.667 0.500 CB 0.727 7 residues pruned to eliminate duplicates Z: 6 6.931 2.019 0.146 0.450 1.000 0.600 CB 1.411 Z: 8 10.884 1.971 0.033 0.807 1.000 1.000 CB 1.545 7 residues pruned to eliminate duplicates Z: 9 7.654 1.873 0.559 0.632 1.000 0.375 CB 0.819 9 residues pruned to eliminate duplicates Z: 6 4.172 1.879 -0.055 0.452 0.800 0.400 O 1.380 Z: 14 4.274 1.699 0.331 0.275 0.769 0.231 CB 0.878 Z: 9 4.949 1.795 0.254 0.463 0.750 0.500 N 1.076 Z: 9 10.886 1.983 0.580 0.449 0.750 0.500 CB 1.725 Z: 7 5.361 1.764 0.272 0.495 0.833 0.500 CB 1.177 Z: 12 6.027 1.812 0.210 0.397 0.909 0.545 CB 1.016 10 residues pruned to eliminate duplicates Z: 7 5.989 1.803 0.414 0.351 0.833 0.500 N 1.353 7 residues pruned to eliminate duplicates Z: 16 5.215 1.919 0.054 0.240 0.667 0.467 CB 1.349 Z: 14 7.834 1.781 0.465 0.397 0.692 0.462 N 1.341 14 residues pruned to eliminate duplicates Z: 7 3.995 1.707 0.339 0.364 0.667 0.333 CB 1.238 Z: 9 12.007 1.841 0.532 0.730 1.000 0.750 CB 1.223 Z: 7 6.819 1.804 0.294 0.829 1.000 0.500 CB 0.897 Z: 11 5.020 1.749 -0.084 0.529 0.800 0.500 CB 1.203 Z: 10 6.111 1.807 0.664 0.388 0.778 0.333 CB 0.981 7 residues pruned to eliminate duplicates Z: 8 7.248 1.684 0.375 0.611 0.857 0.571 CB 1.242 Z: 7 8.477 1.716 0.762 0.720 1.000 0.333 CB 0.938 Z: 10 12.202 2.131 0.237 0.777 0.889 0.667 CB 1.359 9 residues pruned to eliminate duplicates Z: 7 4.229 1.714 0.449 0.247 0.667 0.500 CB 1.395 Z: 7 2.320 1.578 -0.107 0.347 0.667 0.333 CB 1.190 Z: 9 10.776 1.668 0.638 0.812 0.875 0.750 CB 1.215 Z: 6 6.806 2.003 0.312 0.749 1.000 0.800 CB 0.927 Z: 6 4.109 1.651 0.446 0.693 0.800 0.600 CB 0.807 9 residues pruned to eliminate duplicates Z: 13 7.426 1.616 0.563 0.508 0.750 0.500 CB 1.123 Z: 8 3.533 1.777 -0.222 0.402 1.000 0.857 CB 1.071 8 residues pruned to eliminate duplicates Z: 6 4.838 1.830 0.561 0.818 0.600 0.400 CB 0.958 6 residues pruned to eliminate duplicates Z: 7 6.544 1.903 0.095 0.575 1.000 0.500 CB 1.192 Z: 6 11.259 1.977 0.232 0.742 1.000 0.800 CB 1.664 6 residues pruned to eliminate duplicates Z: 8 7.603 1.710 0.508 0.589 1.000 0.714 N 1.023 Z: 6 7.671 2.217 0.220 0.683 0.800 0.400 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 7.263 1.770 0.679 0.497 0.800 0.600 CB 1.371 6 residues pruned to eliminate duplicates Z: 6 7.164 1.845 0.123 0.762 1.000 0.800 CB 1.225 6 residues pruned to eliminate duplicates Z: 10 9.274 1.980 0.386 0.813 0.889 0.667 CB 0.965 9 residues pruned to eliminate duplicates Z: 7 4.178 2.076 0.148 0.231 0.667 0.333 CB 1.470 Z: 9 5.511 1.791 0.342 0.428 0.750 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 6 4.494 1.401 0.768 0.573 0.800 0.400 CB 0.945 Z: 6 3.306 1.570 0.109 0.386 0.800 0.400 O 1.198 Z: 6 13.082 1.973 0.616 0.792 1.000 0.600 CB 1.420 6 residues pruned to eliminate duplicates Z: 9 5.409 1.657 0.582 0.378 0.625 0.500 O 1.329 Z: 8 8.977 1.734 0.851 0.785 0.857 0.714 CB 0.960 7 residues pruned to eliminate duplicates Z: 7 5.851 1.845 0.242 0.715 0.833 0.667 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 4.608 1.620 -0.186 0.677 1.000 0.600 N 1.328 Z: 6 5.180 1.619 0.791 0.605 0.800 0.600 CB 0.904 Z: 9 2.667 1.262 0.529 0.280 0.750 0.500 CB 0.836 Z: 8 9.576 1.766 0.496 0.631 0.857 0.857 CB 1.413 8 residues pruned to eliminate duplicates Z: 7 6.654 1.780 0.068 0.691 0.833 0.667 CB 1.441 7 residues pruned to eliminate duplicates Z: 13 10.279 1.891 0.406 0.322 0.917 0.333 CB 1.482 12 residues pruned to eliminate duplicates Z: 6 7.109 1.560 0.555 0.813 0.800 0.800 O 1.248 Z: 8 4.884 1.489 0.618 0.457 0.857 0.429 CB 0.934 Z: 7 2.183 1.553 0.025 0.306 1.000 0.500 CB 0.695 Z: 8 3.212 1.576 0.337 0.332 0.714 0.429 CB 0.970 Z: 9 6.968 1.859 0.335 0.279 0.875 0.250 CB 1.457 8 residues pruned to eliminate duplicates Z: 8 9.874 1.732 0.549 0.697 1.000 0.571 CB 1.162 Z: 6 4.317 1.648 0.328 0.634 1.000 0.600 CB 0.778 Z: 10 4.926 1.656 0.389 0.468 0.778 0.444 N 0.948 12 residues pruned to eliminate duplicates Z: 17 9.831 1.662 0.345 0.525 0.875 0.375 CB 1.225 9 residues pruned to eliminate duplicates Z: 8 10.653 1.954 0.240 0.696 1.000 0.714 N 1.389 8 residues pruned to eliminate duplicates Z: 7 11.005 1.831 0.522 0.765 1.000 0.833 N 1.275 7 residues pruned to eliminate duplicates Z: 6 4.306 1.501 0.810 0.675 1.000 0.600 N 0.604 Z: 7 9.429 2.089 0.316 0.871 1.000 0.833 CB 1.021 7 residues pruned to eliminate duplicates Z: 7 4.862 1.840 -0.062 0.484 0.833 0.667 CB 1.402 9 residues pruned to eliminate duplicates Z: 7 6.458 1.887 0.110 0.660 0.833 0.833 CB 1.302 Z: 6 6.624 1.716 0.652 0.433 0.800 0.600 O 1.399 6 residues pruned to eliminate duplicates Z: 13 9.249 1.917 0.371 0.359 0.750 0.500 N 1.575 13 residues pruned to eliminate duplicates Z: 17 6.248 1.803 0.393 0.263 0.625 0.375 N 1.304 18 residues pruned to eliminate duplicates Z: 9 5.768 1.728 0.108 0.686 0.750 0.625 CB 1.197 Z: 12 8.431 1.689 0.583 0.768 0.818 0.455 CB 0.916 6 residues pruned to eliminate duplicates Z: 15 6.766 1.899 0.102 0.256 0.857 0.500 CB 1.333 15 residues pruned to eliminate duplicates Z: 10 6.615 1.644 0.115 0.566 0.889 0.444 CB 1.269 10 residues pruned to eliminate duplicates 8 1.970 1.526 0.012 0.247 0.571 0.429 N 1.129 ? Z: 8 11.074 1.856 0.544 0.725 0.857 0.571 CB 1.392 8 residues pruned to eliminate duplicates Z: 6 4.700 1.742 -0.064 0.771 1.000 0.800 CB 1.013 Z: 9 8.748 1.616 0.508 0.618 0.875 0.625 N 1.298 Z: 7 8.278 1.816 0.448 0.721 0.833 0.667 CB 1.263 5 residues pruned to eliminate duplicates Z: 8 11.076 1.794 0.366 0.777 1.000 0.857 CB 1.338 13 residues pruned to eliminate duplicates Z: 7 4.260 1.515 0.620 0.341 1.000 0.667 N 0.843 6 residues pruned to eliminate duplicates Z: 7 7.301 1.745 0.374 0.533 0.833 0.667 CB 1.445 7 residues pruned to eliminate duplicates Z: 7 7.508 1.683 0.404 0.646 0.833 0.500 O 1.358 Z: 6 2.474 1.684 -0.103 0.520 0.600 0.400 CB 1.196 Z: 9 9.479 1.708 0.874 0.794 0.875 0.875 CB 0.925 8 residues pruned to eliminate duplicates Z: 7 8.237 2.091 -0.045 0.673 1.000 0.500 CB 1.437 7 residues pruned to eliminate duplicates Z: 13 6.326 1.566 0.401 0.246 0.917 0.583 CB 1.217 Z: 11 6.633 1.764 0.114 0.498 0.800 0.300 CB 1.337 8 residues pruned to eliminate duplicates Z: 13 2.587 1.608 0.222 0.183 0.583 0.333 CB 0.953 Z: 6 2.103 1.462 1.049 0.322 0.600 0.400 CB 0.636 Z: 10 11.177 1.888 0.869 0.797 0.889 0.667 CB 0.916 9 residues pruned to eliminate duplicates Z: 7 4.336 1.266 0.594 0.469 0.833 0.333 CB 1.086 Z: 8 6.110 1.791 0.431 0.473 0.714 0.571 N 1.297 7 residues pruned to eliminate duplicates Z: 6 2.415 1.442 0.535 0.316 0.600 0.600 O 0.996 Z: 7 6.906 1.469 0.471 0.801 1.000 0.667 N 1.003 7 residues pruned to eliminate duplicates Z: 9 9.679 1.986 0.213 0.692 1.000 0.750 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 6.539 1.845 0.351 0.831 0.833 0.667 CB 0.966 8 residues pruned to eliminate duplicates Z: 6 6.053 1.713 0.250 0.828 1.000 1.000 CB 0.952 Z: 7 3.430 1.481 0.140 0.628 0.833 0.500 CB 0.883 Z: 13 5.554 1.542 0.464 0.293 0.750 0.333 N 1.194 Z: 6 3.027 1.456 0.451 0.464 0.800 0.400 CB 0.831 Z: 7 4.832 2.019 0.220 0.203 0.833 0.333 N 1.367 7 residues pruned to eliminate duplicates 6 1.577 1.304 0.063 0.595 0.800 0.600 CB 0.581 ? Z: 13 4.252 1.461 0.944 0.279 0.750 0.250 N 0.740 Z: 6 2.362 1.200 0.916 0.345 0.800 0.800 CB 0.679 Z: 10 2.709 1.588 0.505 0.163 0.556 0.222 CB 1.026 Z: 11 5.007 1.618 0.422 0.344 0.700 0.600 CB 1.165 Z: 9 5.439 1.772 0.221 0.630 0.750 0.750 CB 1.049 9 residues pruned to eliminate duplicates Z: 13 5.164 1.771 0.205 0.296 0.750 0.417 CB 1.171 13 residues pruned to eliminate duplicates Z: 7 8.868 1.593 0.338 0.782 1.000 0.833 O 1.325 Z: 6 3.547 1.937 0.085 0.354 0.600 0.600 CB 1.472 Z: 12 6.338 1.847 0.026 0.467 0.818 0.545 CB 1.274 12 residues pruned to eliminate duplicates Z: 7 5.846 1.526 0.382 0.387 1.000 0.500 CA 1.276 5 residues pruned to eliminate duplicates Z: 8 11.756 1.868 0.268 0.819 1.000 0.857 N 1.422 8 residues pruned to eliminate duplicates Z: 11 4.977 1.729 0.143 0.332 1.000 0.600 CB 0.957 13 residues pruned to eliminate duplicates Z: 10 10.244 2.037 0.413 0.404 0.778 0.333 N 1.687 10 residues pruned to eliminate duplicates Z: 6 7.220 1.602 0.248 0.845 1.000 0.800 N 1.201 6 residues pruned to eliminate duplicates Z: 12 6.581 1.678 0.463 0.360 0.818 0.455 CB 1.149 Z: 6 3.322 1.783 0.320 0.135 0.800 0.400 N 1.242 Z: 6 3.374 1.807 -0.184 0.832 1.000 0.800 N 0.769 6 residues pruned to eliminate duplicates Z: 7 7.112 1.394 0.551 0.707 1.000 0.833 O 1.112 7 residues pruned to eliminate duplicates Z: 6 3.115 1.501 0.151 0.555 0.800 0.800 N 0.955 6 0.818 1.208 0.573 0.338 0.600 0.400 CB 0.383 ? 6 1.822 1.410 0.260 0.299 0.600 0.400 CB 0.957 ? 8 1.513 1.487 0.393 0.206 0.429 0.429 CB 0.912 ? Z: 7 5.316 1.471 0.477 0.726 0.833 0.500 CB 0.977 Z: 6 2.849 1.378 0.681 0.426 0.600 0.600 O 0.990 Z: 6 2.645 1.460 1.476 0.619 0.600 0.600 CB 0.488 4 residues pruned to eliminate duplicates Z: 7 6.727 1.663 0.347 0.774 1.000 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 7 4.240 1.683 0.134 0.844 1.000 0.500 CB 0.675 7 residues pruned to eliminate duplicates Z: 8 3.693 1.596 0.254 0.195 0.857 0.429 O 1.171 Z: 6 7.605 1.786 0.201 0.648 1.000 0.400 CB 1.382 6 1.658 1.170 0.322 0.645 0.800 0.800 CB 0.523 ? Z: 6 4.759 1.286 0.718 0.847 1.000 0.800 CB 0.715 Z: 10 3.309 1.444 0.351 0.377 0.667 0.444 CB 0.968 Z: 13 6.860 1.860 0.183 0.366 0.667 0.500 CB 1.558 13 residues pruned to eliminate duplicates Z: 6 2.358 1.285 0.083 0.708 1.000 0.800 CB 0.627 Z: 11 5.785 1.687 0.308 0.438 0.900 0.400 CB 0.983 Z: 6 4.761 1.319 0.607 0.636 0.800 0.600 N 1.105 6 residues pruned to eliminate duplicates Z: 8 2.235 1.484 0.168 0.318 0.857 0.429 CB 0.695 Z: 11 4.873 1.520 0.415 0.377 0.900 0.400 CB 0.907 Z: 14 6.171 1.692 0.053 0.390 0.846 0.538 N 1.276 14 residues pruned to eliminate duplicates Z: 6 2.107 1.407 0.253 0.459 0.600 0.400 C 0.928 7 1.688 1.327 0.227 0.358 0.667 0.333 CB 0.740 ? Z: 7 4.938 1.542 0.445 0.470 0.833 0.333 CB 1.119 Z: 7 3.118 1.307 0.702 0.275 0.833 0.333 N 0.886 Z: 8 2.671 1.516 0.105 0.286 0.857 0.429 N 0.895 7 1.539 1.467 0.116 0.315 0.667 0.333 CB 0.706 ? Z: 7 5.847 1.920 0.200 0.743 1.000 0.500 CB 0.833 5 residues pruned to eliminate duplicates Z: 9 3.174 1.541 0.365 0.109 0.750 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 15 6.295 1.671 0.580 0.380 0.786 0.286 CB 0.922 15 residues pruned to eliminate duplicates Z: 7 3.514 1.527 0.259 0.398 1.000 0.333 O 0.831 Z: 6 2.331 1.525 0.878 0.100 0.600 0.200 CB 1.012 Z: 6 4.174 1.054 0.728 0.822 1.000 0.800 O 0.775 Z: 11 7.982 1.797 0.504 0.261 0.800 0.300 CB 1.535 11 residues pruned to eliminate duplicates Z: 7 7.018 1.833 0.306 0.686 0.833 0.500 CB 1.211 Z: 13 5.616 1.629 0.122 0.271 0.917 0.417 CB 1.255 14 residues pruned to eliminate duplicates Z: 10 11.654 1.900 0.231 0.766 1.000 0.778 CB 1.312 10 residues pruned to eliminate duplicates Z: 9 5.127 1.743 0.527 0.345 0.750 0.375 CB 1.074 Z: 7 3.048 1.396 0.094 0.471 0.833 0.333 C 1.007 6 1.399 1.254 0.319 0.298 0.600 0.200 O 0.790 ? 6 1.360 1.018 0.463 0.298 0.800 0.400 CB 0.640 ? Z: 7 3.640 1.250 0.208 0.772 1.000 0.667 N 0.773 7 residues pruned to eliminate duplicates Z: 13 6.474 1.703 0.505 0.501 0.750 0.417 CB 0.971 18 residues pruned to eliminate duplicates Z: 9 2.575 1.503 0.137 0.437 0.625 0.500 N 0.909 9 residues pruned to eliminate duplicates Z: 10 5.647 1.293 1.179 0.299 0.889 0.444 O 0.941 Z: 9 2.327 1.344 0.313 0.212 0.625 0.125 O 1.048 6 1.601 1.113 0.376 0.288 1.000 0.400 O 0.593 ? Z: 6 2.648 1.756 0.371 0.400 0.400 0.200 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 3.121 1.254 0.887 0.680 0.600 0.400 N 0.833 6 1.545 1.350 -0.119 0.361 0.800 0.400 CB 0.843 ? Z: 8 4.290 1.301 0.626 0.838 0.857 0.714 CB 0.668 Z: 14 5.406 1.705 0.107 0.575 0.846 0.462 CB 0.873 18 residues pruned to eliminate duplicates 6 1.964 1.021 0.644 0.281 0.800 0.400 O 0.837 ? Z: 6 2.923 1.305 0.779 0.330 0.800 0.400 O 0.848 Z: 11 4.988 1.548 0.247 0.317 0.800 0.300 CB 1.250 Z: 8 2.954 1.558 0.397 0.378 0.857 0.286 CB 0.682 Z: 7 2.034 1.560 0.173 0.340 0.667 0.500 CB 0.811 Z: 9 2.516 1.390 0.343 0.289 0.625 0.500 N 0.966 Z: 10 7.099 1.623 0.785 0.445 0.778 0.778 CB 1.111 Z: 7 3.553 1.604 0.878 0.293 0.500 0.333 CB 1.214 Z: 6 4.760 1.119 0.782 0.798 1.000 0.800 O 0.822 Z: 8 8.111 1.699 0.064 0.829 1.000 1.000 CB 1.276 8 residues pruned to eliminate duplicates Z: 6 2.918 1.606 0.470 0.220 0.800 0.200 O 0.961 Z: 10 9.830 1.818 0.251 0.590 1.000 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 2.052 1.656 -0.062 0.361 0.750 0.375 CB 0.723 9 residues pruned to eliminate duplicates Z: 10 6.465 1.828 0.538 0.505 0.667 0.556 CB 1.144 10 residues pruned to eliminate duplicates 6 1.421 1.272 0.370 0.100 0.600 0.400 CB 1.013 ? Using tripeptides from previous cycle as seeds Z: 7 4.029 1.968 0.292 0.470 0.667 0.667 CB 1.000 Z: 8 6.649 2.013 0.216 0.491 0.857 0.429 CB 1.209 7 residues pruned to eliminate duplicates Z: 10 3.760 1.737 0.046 0.366 0.778 0.444 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 5.266 1.599 0.516 0.451 1.000 0.800 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 8.632 2.029 0.482 0.506 0.714 0.429 CB 1.509 19 residues pruned to eliminate duplicates Z: 6 4.896 1.634 0.416 0.506 0.800 0.000 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 7.993 2.149 0.258 0.527 0.667 0.167 CB 1.763 7 residues pruned to eliminate duplicates Z: 6 8.124 2.271 0.059 0.474 0.800 0.400 O 1.939 6 residues pruned to eliminate duplicates Z: 8 3.974 1.588 0.105 0.470 0.857 0.714 CB 1.030 8 residues pruned to eliminate duplicates Z: 8 6.237 1.649 0.286 0.649 0.857 0.714 N 1.129 7 residues pruned to eliminate duplicates Z: 7 5.921 1.773 0.305 0.646 0.667 0.333 N 1.367 7 residues pruned to eliminate duplicates Z: 11 4.775 1.709 0.445 0.317 0.700 0.400 CB 1.070 9 residues pruned to eliminate duplicates Z: 7 4.803 1.546 0.405 0.445 0.833 0.667 N 1.146 7 residues pruned to eliminate duplicates Z: 6 5.394 1.832 0.165 0.536 0.800 0.600 CB 1.364 6 residues pruned to eliminate duplicates Z: 6 3.912 1.941 -0.005 0.448 0.800 0.400 N 1.194 6 residues pruned to eliminate duplicates Z: 6 8.315 1.656 0.916 0.439 1.000 0.800 N 1.248 Z: 7 3.369 1.305 0.752 0.376 0.833 0.500 CB 0.824 Z: 11 16.271 2.016 0.373 0.881 1.000 0.800 CB 1.346 9 residues pruned to eliminate duplicates Z: 10 11.515 2.133 0.364 0.745 0.778 0.778 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 13.249 2.205 0.450 0.853 0.875 0.875 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 11.977 2.225 0.309 0.862 0.875 0.875 CB 1.220 9 residues pruned to eliminate duplicates Z: 10 12.826 2.170 0.363 0.810 0.889 0.889 CB 1.241 10 residues pruned to eliminate duplicates Z: 9 12.755 2.181 0.565 0.799 0.875 0.750 CB 1.163 9 residues pruned to eliminate duplicates Z: 9 12.308 2.192 0.455 0.836 0.875 0.750 CB 1.168 9 residues pruned to eliminate duplicates Z: 9 12.539 2.193 0.458 0.828 0.875 0.875 CB 1.193 9 residues pruned to eliminate duplicates Z: 9 11.713 2.200 0.447 0.835 0.875 0.750 CB 1.114 9 residues pruned to eliminate duplicates Z: 12 6.914 2.073 0.334 0.658 0.636 0.636 CB 1.024 12 residues pruned to eliminate duplicates Z: 21 11.801 1.956 0.475 0.495 0.750 0.400 CB 1.226 17 residues pruned to eliminate duplicates Z: 9 13.243 1.867 0.539 0.680 1.000 0.875 CB 1.381 9 residues pruned to eliminate duplicates Z: 8 10.197 1.749 0.545 0.641 1.000 0.571 CB 1.250 8 residues pruned to eliminate duplicates Z: 10 11.558 1.735 0.357 0.673 1.000 0.556 CB 1.394 9 residues pruned to eliminate duplicates Z: 11 11.294 1.683 0.424 0.629 1.000 0.500 N 1.321 9 residues pruned to eliminate duplicates Z: 8 9.662 1.770 0.604 0.587 0.857 0.429 CB 1.380 8 residues pruned to eliminate duplicates Z: 7 2.018 1.145 0.993 0.183 0.833 0.167 O 0.634 7 residues pruned to eliminate duplicates Z: 9 8.932 1.820 0.820 0.495 0.750 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 6 2.603 1.858 -0.146 0.536 0.800 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 9 5.175 1.861 -0.072 0.550 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 9 6.901 1.879 -0.005 0.564 0.875 0.500 CB 1.402 10 residues pruned to eliminate duplicates Z: 6 7.206 1.624 0.824 0.287 1.000 0.200 N 1.382 7 residues pruned to eliminate duplicates Z: 7 4.154 1.680 0.135 0.223 0.833 0.167 CB 1.476 7 residues pruned to eliminate duplicates Z: 15 9.575 1.972 0.033 0.287 0.929 0.500 N 1.719 15 residues pruned to eliminate duplicates Z: 15 8.826 2.001 0.196 0.162 0.857 0.714 N 1.737 15 residues pruned to eliminate duplicates Z: 14 8.911 2.019 0.252 0.287 0.769 0.385 CB 1.616 14 residues pruned to eliminate duplicates Z: 12 8.571 2.008 0.103 0.367 0.818 0.545 CB 1.646 12 residues pruned to eliminate duplicates Z: 14 10.315 1.897 0.285 0.347 0.923 0.462 CB 1.501 14 residues pruned to eliminate duplicates Z: 15 8.877 1.817 0.327 0.258 0.857 0.429 N 1.515 15 residues pruned to eliminate duplicates Z: 14 9.342 1.959 0.277 0.340 0.769 0.385 N 1.603 14 residues pruned to eliminate duplicates Z: 16 7.213 1.902 0.230 0.271 0.733 0.267 CB 1.408 16 residues pruned to eliminate duplicates Z: 10 5.894 1.987 0.151 0.189 0.889 0.444 CB 1.403 10 residues pruned to eliminate duplicates Z: 18 5.682 1.559 0.337 0.322 0.882 0.353 CB 0.911 Z: 6 8.273 1.513 0.787 0.679 1.000 0.600 O 1.161 Z: 6 2.931 1.511 0.429 0.210 0.800 0.400 C 1.069 Z: 6 5.236 1.556 0.307 0.479 1.000 0.600 N 1.176 14 residues pruned to eliminate duplicates Z: 6 3.435 1.595 0.685 0.288 0.600 0.400 O 1.209 5 residues pruned to eliminate duplicates Z: 6 5.325 1.767 0.243 0.388 1.000 0.200 CB 1.220 6 residues pruned to eliminate duplicates Z: 9 8.332 1.946 0.188 0.519 1.000 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 10 6.506 1.729 0.521 0.322 0.778 0.222 CB 1.290 10 residues pruned to eliminate duplicates Z: 6 8.695 1.988 0.688 0.579 0.800 0.600 CB 1.342 6 residues pruned to eliminate duplicates Z: 6 13.142 2.017 0.790 0.803 1.000 0.600 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 9.574 1.723 0.674 0.726 1.000 0.571 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 5.365 1.747 0.292 0.295 0.750 0.500 CB 1.410 7 residues pruned to eliminate duplicates Z: 6 3.149 1.820 -0.090 0.346 0.800 0.600 N 1.257 8 residues pruned to eliminate duplicates Z: 6 5.483 1.530 0.593 0.445 1.000 0.400 O 1.065 7 residues pruned to eliminate duplicates Z: 8 6.247 1.689 0.201 0.694 1.000 0.714 CB 0.975 8 residues pruned to eliminate duplicates Z: 7 7.080 1.773 0.416 0.606 1.000 0.333 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 7.550 1.569 0.385 0.801 1.000 0.800 CB 1.195 Z: 7 7.747 1.454 0.476 0.804 1.000 0.667 CB 1.131 6 residues pruned to eliminate duplicates Z: 8 5.349 1.442 0.268 0.591 0.857 0.571 CB 1.182 7 residues pruned to eliminate duplicates Z: 9 17.047 2.179 0.509 0.739 0.875 0.750 CB 1.691 9 residues pruned to eliminate duplicates Z: 19 8.258 1.963 0.391 0.363 0.611 0.444 CB 1.352 16 residues pruned to eliminate duplicates Z: 9 16.729 2.258 0.384 0.763 1.000 0.750 CB 1.499 9 residues pruned to eliminate duplicates Z: 11 10.587 2.059 0.474 0.527 0.800 0.500 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 15.169 2.038 0.734 0.661 0.889 0.778 N 1.386 9 residues pruned to eliminate duplicates Z: 9 21.351 2.216 0.661 0.804 1.000 1.000 CB 1.573 10 residues pruned to eliminate duplicates Z: 9 20.163 2.256 0.576 0.745 1.000 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 11 9.683 1.880 0.324 0.641 0.800 0.300 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 9.861 1.892 0.378 0.785 1.000 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 6 10.672 1.964 0.810 0.723 0.800 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 12 8.074 1.863 0.220 0.633 0.818 0.364 CB 1.155 12 residues pruned to eliminate duplicates Z: 13 9.771 1.850 0.470 0.557 0.833 0.583 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 9.675 2.136 0.184 0.630 1.000 0.667 CB 1.382 7 residues pruned to eliminate duplicates Z: 10 9.167 1.936 0.453 0.530 0.778 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 9 10.766 1.915 0.455 0.513 1.000 0.250 N 1.349 9 residues pruned to eliminate duplicates Z: 6 7.810 1.833 0.706 0.381 1.000 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 6 2.655 1.609 0.221 0.249 0.800 0.400 CB 1.009 6 residues pruned to eliminate duplicates Z: 7 8.419 2.066 0.333 0.577 0.833 0.500 N 1.391 7 residues pruned to eliminate duplicates 7 1.499 1.597 0.302 0.083 0.500 0.000 N 1.010 ? Z: 20 5.832 1.970 0.075 0.195 0.737 0.421 CB 1.234 16 residues pruned to eliminate duplicates Z: 7 4.989 1.800 0.339 0.432 0.667 0.500 N 1.361 7 residues pruned to eliminate duplicates Z: 26 8.263 1.835 0.261 0.349 0.720 0.360 CB 1.169 18 residues pruned to eliminate duplicates Z: 7 3.367 1.432 0.527 0.549 0.833 0.500 CB 0.719 7 residues pruned to eliminate duplicates Z: 8 4.151 1.770 0.549 0.244 0.857 0.429 CB 0.897 Z: 17 11.892 1.984 0.417 0.449 0.812 0.375 CB 1.371 23 residues pruned to eliminate duplicates Z: 7 5.300 1.673 0.312 0.410 0.833 0.167 N 1.300 7 residues pruned to eliminate duplicates Z: 16 9.615 1.876 0.377 0.477 0.800 0.267 N 1.230 16 residues pruned to eliminate duplicates Z: 11 5.538 1.643 0.520 0.555 0.800 0.600 CB 0.831 Z: 6 2.693 1.754 0.081 0.343 0.600 0.200 CB 1.256 15 residues pruned to eliminate duplicates Z: 6 4.578 1.346 0.575 0.465 1.000 0.000 N 1.001 Z: 7 10.996 2.062 0.670 0.674 0.833 0.500 N 1.333 7 residues pruned to eliminate duplicates Z: 12 11.412 2.053 0.323 0.566 0.818 0.455 CB 1.452 25 residues pruned to eliminate duplicates Z: 9 13.977 1.847 0.575 0.825 1.000 0.750 CB 1.282 19 residues pruned to eliminate duplicates Z: 7 13.468 1.932 0.547 0.834 1.000 0.833 N 1.379 7 residues pruned to eliminate duplicates Z: 16 10.783 1.837 0.478 0.531 0.867 0.267 CB 1.147 16 residues pruned to eliminate duplicates Z: 9 11.069 1.853 0.935 0.585 0.875 0.375 CB 1.150 9 residues pruned to eliminate duplicates Z: 9 8.358 1.789 0.676 0.659 1.000 0.500 CB 0.850 8 residues pruned to eliminate duplicates Z: 6 3.368 1.875 -0.250 0.375 1.000 0.800 CB 1.225 Z: 9 5.491 1.892 -0.008 0.416 0.875 0.250 N 1.291 13 residues pruned to eliminate duplicates Z: 10 10.050 1.792 0.737 0.519 0.889 0.556 CB 1.188 9 residues pruned to eliminate duplicates Z: 20 11.846 1.767 0.516 0.471 0.842 0.526 N 1.241 13 residues pruned to eliminate duplicates Z: 11 13.083 1.903 0.668 0.809 0.900 0.600 CB 1.106 14 residues pruned to eliminate duplicates Z: 12 12.348 1.945 0.493 0.801 1.000 0.636 CB 0.985 11 residues pruned to eliminate duplicates Z: 11 10.332 1.896 0.515 0.799 0.900 0.600 CB 0.973 11 residues pruned to eliminate duplicates Z: 20 8.603 1.830 0.365 0.518 0.684 0.526 CB 1.135 20 residues pruned to eliminate duplicates Z: 18 9.725 1.716 0.473 0.406 0.765 0.353 CB 1.346 19 residues pruned to eliminate duplicates Z: 10 11.518 2.001 0.403 0.748 1.000 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 14 9.022 1.884 0.464 0.683 0.692 0.692 CB 1.108 14 residues pruned to eliminate duplicates Z: 12 12.371 1.927 0.657 0.725 0.909 0.636 CB 1.049 12 residues pruned to eliminate duplicates Z: 14 10.856 1.900 0.404 0.706 0.923 0.769 CB 1.014 13 residues pruned to eliminate duplicates Z: 9 9.065 1.847 0.254 0.484 1.000 0.625 CB 1.406 5 residues pruned to eliminate duplicates Z: 6 8.554 1.932 0.451 0.647 1.000 0.800 CB 1.189 6 residues pruned to eliminate duplicates Z: 8 5.676 1.897 0.292 0.258 0.714 0.286 N 1.617 8 residues pruned to eliminate duplicates Z: 12 6.580 1.784 0.478 0.391 0.636 0.455 CB 1.328 12 residues pruned to eliminate duplicates Z: 9 9.704 1.903 0.577 0.466 0.750 0.250 N 1.578 9 residues pruned to eliminate duplicates Z: 10 8.716 1.761 0.573 0.465 0.778 0.333 N 1.397 10 residues pruned to eliminate duplicates Z: 11 6.991 1.887 0.649 0.307 0.600 0.300 CB 1.468 11 residues pruned to eliminate duplicates Z: 15 5.740 1.714 0.622 0.179 0.714 0.214 CB 1.138 15 residues pruned to eliminate duplicates Z: 7 3.654 2.035 -0.083 0.397 0.667 0.333 CB 1.337 7 residues pruned to eliminate duplicates Z: 9 8.311 1.938 0.036 0.597 1.000 0.500 CB 1.334 9 residues pruned to eliminate duplicates Z: 10 10.803 1.952 0.123 0.624 1.000 0.667 CB 1.461 13 residues pruned to eliminate duplicates Z: 6 8.294 1.583 0.726 0.853 1.000 1.000 CB 1.003 6 residues pruned to eliminate duplicates Z: 10 11.270 1.870 0.411 0.565 1.000 0.333 CB 1.337 10 residues pruned to eliminate duplicates Z: 9 7.324 1.748 0.561 0.603 0.875 0.750 CB 0.984 9 residues pruned to eliminate duplicates Z: 11 10.295 1.828 0.548 0.640 0.900 0.400 CB 1.121 11 residues pruned to eliminate duplicates Z: 10 6.786 1.848 0.610 0.450 0.778 0.222 CB 1.029 10 residues pruned to eliminate duplicates Z: 13 7.491 1.752 0.389 0.482 0.917 0.250 CB 0.987 11 residues pruned to eliminate duplicates Z: 7 2.327 1.569 0.175 0.526 0.667 0.333 CB 0.753 7 residues pruned to eliminate duplicates Z: 7 9.783 2.013 0.073 0.701 1.000 0.667 N 1.539 7 residues pruned to eliminate duplicates Z: 6 5.492 1.849 0.084 0.632 0.800 0.400 O 1.353 6 residues pruned to eliminate duplicates Z: 9 9.411 2.174 0.054 0.721 0.875 0.625 CB 1.360 9 residues pruned to eliminate duplicates Z: 9 8.904 2.173 0.017 0.707 0.875 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 9 11.349 2.160 0.123 0.733 0.875 0.625 CB 1.534 9 residues pruned to eliminate duplicates Z: 9 13.165 2.125 0.297 0.747 0.875 0.750 CB 1.548 9 residues pruned to eliminate duplicates Z: 7 15.963 2.319 0.229 0.837 1.000 0.667 CB 1.710 8 residues pruned to eliminate duplicates Z: 9 2.754 1.364 -0.026 0.530 1.000 0.625 CB 0.712 4 residues pruned to eliminate duplicates Z: 6 4.710 1.825 0.306 0.369 0.800 0.400 CB 1.272 6 residues pruned to eliminate duplicates Z: 13 7.610 2.117 0.215 0.329 0.833 0.500 CB 1.237 13 residues pruned to eliminate duplicates Z: 15 7.273 2.016 0.010 0.305 0.857 0.429 CB 1.383 16 residues pruned to eliminate duplicates Z: 6 8.715 2.218 0.606 0.359 0.800 0.600 CB 1.592 6 residues pruned to eliminate duplicates Z: 16 8.121 2.049 0.165 0.302 0.800 0.467 CB 1.369 16 residues pruned to eliminate duplicates Z: 20 8.674 1.946 0.351 0.227 0.842 0.421 CB 1.237 17 residues pruned to eliminate duplicates Z: 7 6.823 1.745 0.418 0.544 0.833 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 7 6.339 1.808 0.236 0.530 1.000 0.167 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 6.406 1.969 0.548 0.247 0.800 0.400 N 1.572 6 residues pruned to eliminate duplicates Z: 10 10.168 2.099 0.433 0.290 0.889 0.444 CB 1.605 10 residues pruned to eliminate duplicates Z: 6 3.460 1.814 0.257 0.550 0.600 0.000 N 1.077 Z: 6 2.052 1.410 0.092 0.385 0.800 0.200 N 0.842 6 residues pruned to eliminate duplicates Z: 10 7.173 1.813 0.262 0.459 0.889 0.444 CB 1.227 10 residues pruned to eliminate duplicates Z: 9 5.718 1.782 0.112 0.504 0.750 0.500 CB 1.355 9 residues pruned to eliminate duplicates Z: 10 6.395 1.753 0.328 0.540 0.889 0.444 CB 0.990 10 residues pruned to eliminate duplicates Z: 7 12.082 1.948 0.408 0.739 1.000 0.333 CB 1.452 8 residues pruned to eliminate duplicates Z: 7 7.532 1.681 0.345 0.688 1.000 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 8 9.059 1.582 0.523 0.814 1.000 0.429 N 1.082 7 residues pruned to eliminate duplicates Z: 6 8.630 1.883 0.498 0.768 1.000 0.400 CB 1.080 6 residues pruned to eliminate duplicates Z: 9 9.103 1.903 0.433 0.525 0.875 0.625 N 1.316 9 residues pruned to eliminate duplicates Z: 9 10.317 1.827 0.247 0.670 1.000 0.625 N 1.369 7 residues pruned to eliminate duplicates Z: 9 9.663 1.861 0.402 0.708 1.000 0.875 N 1.083 9 residues pruned to eliminate duplicates Z: 11 8.545 1.784 0.442 0.472 0.800 0.700 N 1.350 10 residues pruned to eliminate duplicates Z: 9 9.642 1.850 0.528 0.634 1.000 0.625 N 1.064 11 residues pruned to eliminate duplicates Z: 10 11.517 1.868 0.464 0.678 1.000 0.778 N 1.192 9 residues pruned to eliminate duplicates Z: 10 9.704 1.873 0.266 0.600 0.889 0.667 N 1.394 10 residues pruned to eliminate duplicates Z: 10 10.803 1.785 0.732 0.487 0.889 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 9 8.083 1.766 0.616 0.377 0.875 0.375 CB 1.306 9 residues pruned to eliminate duplicates Z: 8 10.483 1.879 0.531 0.678 1.000 0.714 CB 1.169 8 residues pruned to eliminate duplicates Z: 16 11.558 1.859 0.478 0.436 0.800 0.600 CB 1.449 15 residues pruned to eliminate duplicates Z: 10 14.156 1.792 0.746 0.754 0.889 0.444 N 1.353 10 residues pruned to eliminate duplicates Z: 10 13.740 1.684 0.706 0.805 0.889 0.444 N 1.374 11 residues pruned to eliminate duplicates Z: 12 10.115 1.570 0.815 0.661 0.818 0.545 N 1.127 12 residues pruned to eliminate duplicates Z: 11 10.080 1.624 0.934 0.663 0.900 0.400 N 0.970 11 residues pruned to eliminate duplicates Z: 11 11.261 1.763 0.910 0.677 0.800 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 10 7.566 1.860 0.058 0.597 0.889 0.333 CB 1.314 10 residues pruned to eliminate duplicates Z: 9 5.203 1.935 0.235 0.450 0.625 0.250 CB 1.297 9 residues pruned to eliminate duplicates Z: 7 7.296 1.936 0.149 0.769 1.000 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 8.077 1.828 0.514 0.473 0.875 0.375 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 12.275 1.948 0.412 0.622 1.000 0.500 CB 1.406 8 residues pruned to eliminate duplicates Z: 9 7.614 1.727 0.714 0.671 0.750 0.375 CB 1.035 10 residues pruned to eliminate duplicates Z: 8 13.614 1.953 0.573 0.727 1.000 0.429 CB 1.365 8 residues pruned to eliminate duplicates Z: 12 9.486 1.770 0.647 0.545 0.727 0.455 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 8.171 1.923 0.206 0.403 0.875 0.500 CB 1.577 9 residues pruned to eliminate duplicates Z: 10 13.667 2.074 0.333 0.548 1.000 0.444 CB 1.573 10 residues pruned to eliminate duplicates Z: 9 14.733 1.896 0.468 0.680 1.000 0.375 N 1.586 8 residues pruned to eliminate duplicates Z: 10 11.790 1.795 0.521 0.579 0.889 0.444 N 1.501 10 residues pruned to eliminate duplicates Z: 10 13.393 2.003 0.782 0.449 0.889 0.556 CB 1.483 10 residues pruned to eliminate duplicates Z: 13 9.511 1.907 0.606 0.452 0.667 0.333 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 14.244 1.995 0.719 0.593 0.800 0.300 CB 1.501 11 residues pruned to eliminate duplicates Z: 9 4.191 1.597 0.353 0.394 0.875 0.625 CB 0.876 8 residues pruned to eliminate duplicates Z: 8 8.424 1.825 0.312 0.711 0.857 0.429 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 11.215 1.827 0.461 0.655 1.000 0.429 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 10.093 1.773 0.447 0.729 1.000 0.571 CB 1.210 8 residues pruned to eliminate duplicates Z: 12 6.848 1.571 0.650 0.444 0.818 0.455 CB 1.032 12 residues pruned to eliminate duplicates Z: 10 5.602 1.663 0.448 0.496 0.667 0.444 CB 1.168 10 residues pruned to eliminate duplicates Z: 6 4.186 1.680 0.417 0.275 0.800 0.400 N 1.269 5 residues pruned to eliminate duplicates Z: 7 5.945 1.846 0.214 0.804 1.000 0.500 CB 0.831 7 residues pruned to eliminate duplicates Z: 11 9.011 1.969 0.298 0.436 0.800 0.500 N 1.489 10 residues pruned to eliminate duplicates Z: 9 5.465 1.755 -0.046 0.798 0.750 0.625 CB 1.185 9 residues pruned to eliminate duplicates Z: 11 8.126 1.850 0.132 0.631 0.800 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 8 5.910 1.851 0.345 0.675 0.857 0.714 CB 0.891 8 residues pruned to eliminate duplicates Z: 13 7.467 1.922 0.234 0.449 0.917 0.583 CB 1.045 11 residues pruned to eliminate duplicates Z: 10 10.288 1.969 0.184 0.692 0.889 0.778 CB 1.388 13 residues pruned to eliminate duplicates Z: 12 9.922 1.861 0.274 0.620 0.909 0.364 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 11.105 1.953 0.455 0.643 1.000 0.600 N 1.529 7 residues pruned to eliminate duplicates Z: 9 7.131 1.628 0.425 0.538 1.000 0.375 CB 1.047 9 residues pruned to eliminate duplicates Z: 6 7.050 1.813 0.367 0.445 1.000 0.800 O 1.346 6 residues pruned to eliminate duplicates Z: 8 7.269 1.685 0.546 0.361 0.857 0.714 N 1.430 8 residues pruned to eliminate duplicates Z: 9 5.761 1.724 0.587 0.375 0.625 0.000 CB 1.361 9 residues pruned to eliminate duplicates 381 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 16 D: 10 E: 6 F: 18 G: 11 H: 6 I: 8 J: 6 K: 6 L: 7 M: 10 N: 6 O: 7 P: 10 Q: 12 R: 18 S: 28 T: 15 U: 10 V: 18 W: 13 X: 12 Y: 20 Z: 10 Z: 19 Z: 8 Z: 12 Z: 9 Z: 11 Z: 8 Z: 15 CC for partial structure against native data = 11.53 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.450, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4406 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 946 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.106 2.158 0.097 0.454 0.833 0.667 CB 1.758 B: 10 11.866 2.075 0.367 0.854 1.000 0.889 CB 1.031 C: 6 7.163 1.903 0.430 0.407 1.000 0.400 CB 1.298 D: 9 6.641 1.931 0.278 0.516 0.875 0.500 CB 1.070 6 residues pruned to eliminate duplicates E: 9 16.459 2.097 0.591 0.873 0.875 0.625 CB 1.452 F: 9 14.048 2.113 0.601 0.826 0.875 0.625 CB 1.266 9 residues pruned to eliminate duplicates G: 9 9.247 2.043 0.382 0.765 0.750 0.500 CB 1.221 H: 6 9.986 2.062 0.053 0.708 1.000 0.800 CB 1.702 I: 9 6.679 1.950 0.100 0.624 0.750 0.625 CB 1.306 J: 6 4.565 1.748 0.753 0.545 0.600 0.600 CB 1.063 K: 9 3.999 1.871 -0.042 0.249 0.750 0.375 CB 1.404 L: 10 10.809 1.765 0.183 0.821 1.000 0.889 O 1.306 M: 9 9.056 2.180 0.070 0.863 1.000 0.875 CB 1.007 N: 7 9.788 2.008 0.226 0.702 1.000 0.500 CB 1.351 O: 11 6.497 1.921 -0.044 0.659 0.900 0.800 CB 1.072 10 residues pruned to eliminate duplicates P: 6 5.919 1.722 0.528 0.581 0.800 0.600 CB 1.163 Q: 6 3.624 1.638 0.658 0.277 0.800 0.400 CB 0.960 R: 10 4.696 1.709 0.324 0.745 0.889 0.667 CB 0.625 10 residues pruned to eliminate duplicates S: 12 5.236 1.690 0.313 0.280 0.727 0.273 N 1.254 T: 10 11.349 2.020 0.216 0.778 1.000 0.889 CB 1.205 9 residues pruned to eliminate duplicates U: 9 3.045 1.347 0.346 0.276 1.000 0.500 CB 0.765 V: 6 5.596 2.119 0.199 0.843 1.000 0.800 CB 0.733 6 residues pruned to eliminate duplicates W: 8 12.034 2.071 0.286 0.806 1.000 0.857 CB 1.308 X: 10 7.414 1.989 0.280 0.312 0.889 0.444 CB 1.345 Y: 7 7.650 1.667 0.705 0.596 1.000 0.500 CB 1.003 Z: 8 6.417 1.908 0.733 0.696 0.571 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 8 4.221 1.970 -0.137 0.438 1.000 0.714 CB 1.000 Z: 6 3.112 1.494 0.289 0.295 0.800 0.400 CB 1.137 Z: 7 9.139 1.816 0.408 0.793 1.000 0.833 CB 1.129 Z: 6 5.187 1.724 -0.229 0.742 1.000 0.800 O 1.404 Z: 8 3.967 1.659 0.213 0.437 1.000 0.571 CB 0.795 Z: 10 19.028 2.062 0.495 0.809 1.000 0.667 CB 1.572 9 residues pruned to eliminate duplicates Z: 7 8.763 1.971 0.099 0.460 1.000 0.333 CB 1.721 Z: 6 7.504 2.159 0.156 0.810 0.800 0.800 CB 1.282 Z: 6 2.685 1.711 1.008 0.407 0.800 0.600 CB 0.482 Z: 9 6.432 1.845 -0.079 0.490 1.000 0.625 CB 1.353 8 residues pruned to eliminate duplicates Z: 7 6.361 2.004 0.226 0.526 0.833 0.500 CB 1.237 Z: 8 4.558 1.601 0.899 0.361 0.714 0.429 CB 0.921 8 residues pruned to eliminate duplicates Z: 10 8.374 1.683 0.558 0.555 0.889 0.667 N 1.134 12 residues pruned to eliminate duplicates Z: 6 3.638 1.569 0.339 0.608 0.800 0.600 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 5.297 2.083 0.108 0.306 0.857 0.429 CB 1.255 Z: 9 12.202 2.143 0.481 0.731 1.000 0.750 CB 1.104 9 residues pruned to eliminate duplicates Z: 10 7.958 2.159 0.179 0.299 0.889 0.444 CB 1.467 Z: 9 13.536 1.783 0.398 0.846 1.000 0.750 CB 1.427 10 residues pruned to eliminate duplicates Z: 7 4.173 1.454 0.661 0.316 0.833 0.333 CB 1.037 Z: 6 3.479 1.360 0.228 0.703 1.000 0.600 CB 0.774 5 residues pruned to eliminate duplicates Z: 6 9.391 2.269 0.126 0.653 0.800 0.600 CB 1.781 6 residues pruned to eliminate duplicates Z: 7 7.042 1.868 0.196 0.588 0.833 0.500 CB 1.419 Z: 6 5.994 1.829 0.288 0.711 0.800 0.800 CB 1.175 6 residues pruned to eliminate duplicates Z: 7 11.609 1.750 0.753 0.863 1.000 0.500 CB 1.134 Z: 9 11.576 1.725 0.342 0.856 1.000 0.875 O 1.303 9 residues pruned to eliminate duplicates Z: 6 8.186 1.889 0.707 0.743 0.600 0.400 N 1.523 6 residues pruned to eliminate duplicates Z: 6 6.462 1.676 0.641 0.632 0.800 0.600 CB 1.160 Z: 8 8.352 1.578 0.561 0.831 1.000 0.714 CB 0.963 7 residues pruned to eliminate duplicates Z: 7 2.438 1.810 0.471 0.310 0.667 0.333 CB 0.692 Z: 8 6.985 1.730 0.645 0.694 0.857 0.714 CB 0.907 8 residues pruned to eliminate duplicates Z: 7 6.010 2.085 -0.228 0.787 1.000 1.000 CB 1.185 7 residues pruned to eliminate duplicates Z: 9 11.421 1.838 0.538 0.761 0.875 0.625 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 11.139 1.975 0.234 0.749 1.000 0.714 CB 1.384 Z: 7 9.073 2.005 0.070 0.808 1.000 1.000 CB 1.320 Z: 9 8.467 1.975 0.607 0.715 1.000 0.875 CB 0.776 9 residues pruned to eliminate duplicates Z: 8 9.939 2.124 0.258 0.797 1.000 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 10 3.390 1.610 0.726 0.217 0.556 0.556 N 1.021 Z: 8 6.410 1.791 0.459 0.659 0.857 0.714 CB 0.933 8 residues pruned to eliminate duplicates Z: 11 11.135 1.849 0.608 0.747 0.900 0.600 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 8.613 1.967 0.734 0.401 0.800 0.600 N 1.567 Z: 7 3.669 1.893 0.197 0.456 0.667 0.333 N 1.037 Z: 6 5.220 1.661 0.658 0.680 0.800 0.800 CB 0.898 6 residues pruned to eliminate duplicates Z: 12 13.733 1.620 0.677 0.821 0.909 0.636 O 1.269 9 residues pruned to eliminate duplicates Z: 7 8.683 2.050 0.086 0.685 0.833 0.667 CB 1.612 7 residues pruned to eliminate duplicates Z: 8 3.115 1.806 0.411 0.364 0.571 0.286 N 0.936 Z: 7 11.157 2.060 0.279 0.860 1.000 0.833 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 3.143 1.864 -0.031 0.581 0.500 0.333 CB 1.314 Z: 6 7.354 1.694 0.436 0.719 1.000 0.400 CB 1.109 5 residues pruned to eliminate duplicates Z: 14 6.856 1.812 0.355 0.369 0.769 0.308 CB 1.159 Z: 7 4.170 1.854 0.338 0.371 0.667 0.333 N 1.182 Z: 9 3.107 1.875 -0.229 0.493 0.875 0.500 CB 0.874 Z: 7 2.678 1.328 0.489 0.851 0.833 0.667 CB 0.491 6 1.822 1.615 0.575 0.277 0.600 0.600 CB 0.687 ? Z: 10 6.578 1.861 0.068 0.601 0.778 0.333 N 1.288 Z: 9 10.235 1.750 0.395 0.837 0.875 0.750 CB 1.266 Z: 9 5.998 1.688 0.701 0.530 0.750 0.625 CB 0.956 11 residues pruned to eliminate duplicates Z: 6 7.820 1.771 0.168 0.826 1.000 0.800 CB 1.275 6 residues pruned to eliminate duplicates Z: 8 3.065 1.572 0.221 0.232 0.714 0.429 CB 1.155 Z: 11 9.462 1.493 0.442 0.842 0.900 0.800 N 1.151 11 residues pruned to eliminate duplicates Z: 15 5.739 1.965 0.081 0.216 0.714 0.286 CB 1.410 Z: 6 4.412 1.892 0.634 0.656 0.600 0.600 CB 0.920 Z: 7 3.115 1.433 0.410 0.773 0.833 0.833 CB 0.593 6 residues pruned to eliminate duplicates Z: 9 12.085 1.838 0.644 0.801 0.750 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 8 9.397 1.853 0.683 0.708 1.000 0.857 CB 0.943 7 residues pruned to eliminate duplicates Z: 7 4.463 1.645 0.144 0.594 1.000 0.667 CB 0.886 6 residues pruned to eliminate duplicates Z: 14 5.225 1.680 0.186 0.264 0.692 0.308 N 1.376 14 residues pruned to eliminate duplicates Z: 10 10.208 2.002 0.380 0.765 0.889 0.778 CB 1.095 6 residues pruned to eliminate duplicates 6 1.967 1.727 -0.106 0.275 0.600 0.400 O 1.225 ? Z: 9 7.297 1.698 0.604 0.726 1.000 0.500 CB 0.772 9 residues pruned to eliminate duplicates Z: 9 7.348 1.980 0.843 0.788 0.750 0.625 CB 0.737 9 residues pruned to eliminate duplicates Z: 6 8.071 1.808 0.336 0.612 1.000 0.600 CB 1.343 Z: 7 6.301 1.822 0.426 0.787 1.000 0.667 CB 0.769 3 residues pruned to eliminate duplicates Z: 10 9.031 1.707 0.573 0.747 0.889 0.333 CB 1.012 10 residues pruned to eliminate duplicates Z: 8 6.807 1.912 0.354 0.719 0.857 0.714 CB 0.952 7 residues pruned to eliminate duplicates Z: 9 3.906 1.851 -0.024 0.443 0.750 0.375 CB 1.081 Z: 6 11.684 1.819 0.437 0.742 1.000 0.800 CB 1.609 7 residues pruned to eliminate duplicates Z: 6 2.403 1.389 0.234 0.419 0.800 0.800 N 0.853 Z: 8 11.747 1.961 0.918 0.574 0.857 0.571 CB 1.283 7 residues pruned to eliminate duplicates Z: 6 3.164 1.470 0.988 0.717 1.000 0.400 CB 0.398 Z: 7 4.926 1.555 0.640 0.749 1.000 0.833 CB 0.632 Z: 8 7.837 2.086 -0.022 0.833 0.857 0.714 CB 1.271 7 residues pruned to eliminate duplicates Z: 6 7.176 1.658 0.715 0.662 0.800 0.800 CB 1.214 Z: 7 6.616 1.721 0.324 0.569 0.833 0.500 N 1.330 Z: 9 9.755 2.092 0.467 0.518 0.750 0.625 CB 1.473 10 residues pruned to eliminate duplicates Z: 12 9.203 2.045 0.218 0.365 0.818 0.545 N 1.574 Z: 10 6.165 1.961 0.508 0.648 0.778 0.556 CB 0.778 10 residues pruned to eliminate duplicates Z: 10 6.101 1.742 0.353 0.306 0.778 0.667 CB 1.376 10 residues pruned to eliminate duplicates Z: 7 8.086 1.933 0.099 0.758 1.000 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 11 10.326 1.590 0.227 0.715 1.000 0.900 CB 1.379 10 residues pruned to eliminate duplicates Z: 8 2.937 1.690 0.377 0.279 0.571 0.429 CB 1.072 Z: 7 3.690 1.977 -0.099 0.388 0.667 0.500 N 1.430 Z: 6 3.924 1.402 0.622 0.764 0.800 0.400 N 0.763 Z: 9 3.524 1.625 0.178 0.449 0.750 0.500 O 0.915 Z: 19 9.433 1.750 0.322 0.469 0.889 0.500 CB 1.116 8 residues pruned to eliminate duplicates Z: 6 8.707 1.423 0.928 0.826 1.000 0.800 N 1.070 Z: 7 3.967 1.721 0.237 0.403 0.833 0.500 N 1.011 Z: 7 4.062 1.313 0.897 0.429 0.833 0.500 N 0.860 Z: 6 4.632 1.661 0.687 0.363 0.800 0.400 CB 1.071 Z: 16 6.784 1.996 0.061 0.266 0.733 0.533 CB 1.472 11 residues pruned to eliminate duplicates Z: 9 4.826 1.522 0.468 0.607 0.875 0.500 N 0.789 Z: 6 8.818 1.780 0.139 0.745 1.000 1.000 N 1.562 Z: 6 8.245 1.938 0.046 0.635 1.000 0.600 N 1.603 5 residues pruned to eliminate duplicates Z: 7 4.093 1.564 0.420 0.649 0.833 0.500 CB 0.786 Z: 16 8.251 1.819 0.582 0.346 0.733 0.200 N 1.193 9 residues pruned to eliminate duplicates Z: 6 2.969 1.630 -0.117 0.419 1.000 0.400 CB 1.004 Z: 7 3.873 1.835 0.147 0.553 1.000 0.667 CB 0.713 Z: 6 5.902 1.575 0.464 0.590 0.800 0.600 O 1.313 Z: 6 9.264 1.811 0.476 0.625 1.000 0.600 O 1.378 5 residues pruned to eliminate duplicates Z: 13 3.926 1.359 0.272 0.342 0.833 0.583 CB 0.934 Z: 9 5.435 1.880 0.145 0.406 0.750 0.375 CB 1.313 Z: 6 6.499 1.628 0.978 0.622 0.800 0.400 N 1.006 Z: 6 6.390 1.708 0.586 0.491 0.800 0.600 C 1.331 Z: 6 3.554 1.588 0.776 0.630 0.800 0.600 CB 0.623 Z: 11 3.740 1.683 0.036 0.371 0.800 0.700 CB 0.973 11 residues pruned to eliminate duplicates Z: 6 4.564 1.201 0.445 0.820 1.000 0.600 CA 0.891 7 residues pruned to eliminate duplicates Z: 6 2.537 1.393 0.188 0.425 0.800 0.200 CB 0.926 Z: 6 3.481 1.836 0.129 0.297 0.800 0.600 CB 1.178 6 1.773 1.539 -0.149 0.320 0.600 0.400 CB 1.230 ? Z: 7 3.161 1.971 -0.128 0.396 0.833 0.333 CB 1.005 7 residues pruned to eliminate duplicates Z: 19 9.837 1.881 0.424 0.275 0.778 0.444 CB 1.435 30 residues pruned to eliminate duplicates Z: 11 4.631 1.798 0.558 0.312 0.500 0.200 CB 1.288 Z: 6 3.667 1.767 0.951 0.297 0.800 0.600 CB 0.746 Z: 8 10.191 1.631 0.536 0.813 1.000 1.000 CB 1.171 8 residues pruned to eliminate duplicates Z: 7 2.515 1.548 0.126 0.248 0.667 0.333 CB 1.181 Z: 6 3.790 1.406 0.778 0.300 0.800 0.800 C 1.060 Z: 11 6.992 1.697 0.360 0.381 0.900 0.400 CB 1.208 11 residues pruned to eliminate duplicates Z: 6 4.778 1.677 0.334 0.595 0.800 0.800 O 1.090 Z: 8 4.188 1.540 0.054 0.774 1.000 0.857 CB 0.766 8 residues pruned to eliminate duplicates Z: 7 3.453 1.743 -0.089 0.696 1.000 0.833 CB 0.742 Z: 7 5.180 1.556 0.187 0.810 1.000 0.833 CB 0.874 Z: 16 12.117 1.890 0.382 0.598 0.867 0.533 CB 1.259 16 residues pruned to eliminate duplicates Z: 7 4.154 1.845 0.343 0.579 0.833 0.333 CB 0.761 Z: 9 10.734 1.936 0.521 0.609 0.875 0.750 CB 1.327 9 residues pruned to eliminate duplicates Z: 10 14.984 1.980 0.705 0.796 1.000 0.889 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 2.733 1.461 0.264 0.622 0.833 0.500 CB 0.646 Z: 10 3.667 1.696 0.084 0.314 0.889 0.333 CB 0.920 Z: 6 3.037 1.523 -0.021 0.532 0.800 0.600 CB 1.103 Z: 7 3.881 1.434 0.318 0.399 0.833 0.333 O 1.119 Z: 10 3.615 1.652 0.544 0.308 0.667 0.222 CB 0.877 Z: 10 4.085 1.688 0.204 0.338 0.667 0.444 CB 1.199 Z: 7 4.172 1.513 0.713 0.258 0.833 0.500 O 1.040 Z: 6 2.008 1.644 0.169 0.282 0.600 0.600 CB 0.996 Z: 9 3.028 1.605 0.952 0.348 0.500 0.375 CB 0.806 Z: 7 6.223 1.906 0.400 0.706 0.833 0.667 CB 0.947 5 residues pruned to eliminate duplicates Z: 6 6.083 1.705 0.290 0.548 1.000 0.600 N 1.180 6 residues pruned to eliminate duplicates Z: 20 6.793 1.930 0.131 0.266 0.789 0.526 CB 1.180 19 residues pruned to eliminate duplicates Z: 8 8.405 1.727 0.378 0.838 0.857 0.714 CB 1.165 8 residues pruned to eliminate duplicates 6 1.776 1.290 0.516 0.441 0.600 0.600 N 0.719 ? Z: 7 3.074 1.240 1.077 0.689 0.833 0.667 CB 0.492 Z: 10 8.669 1.590 0.375 0.799 0.889 0.667 N 1.145 10 residues pruned to eliminate duplicates Z: 10 6.967 1.849 0.247 0.283 0.778 0.444 CB 1.654 Z: 7 4.115 1.717 0.641 0.280 0.667 0.333 CB 1.147 Z: 8 6.296 1.526 0.452 0.728 0.857 0.429 CB 1.020 Z: 6 6.507 1.768 0.540 0.315 1.000 0.600 CB 1.310 Z: 7 2.919 1.263 0.909 0.416 0.667 0.333 N 0.810 Z: 16 6.447 1.725 0.465 0.499 0.867 0.533 CB 0.761 Z: 6 2.126 1.808 -0.407 0.439 1.000 0.600 CB 0.945 Z: 6 3.731 1.634 0.390 0.333 0.800 0.600 CB 1.102 Z: 6 3.591 1.737 -0.101 0.453 1.000 0.800 CB 1.079 Z: 11 4.478 1.574 0.456 0.241 0.700 0.200 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 7.882 1.684 0.545 0.580 1.000 0.600 N 1.254 6 residues pruned to eliminate duplicates Z: 8 2.469 1.618 0.018 0.192 0.714 0.429 N 1.145 Z: 15 7.989 1.952 0.292 0.267 0.857 0.357 CB 1.287 15 residues pruned to eliminate duplicates 8 1.993 1.426 0.906 0.345 0.429 0.429 CB 0.765 ? 6 1.361 1.300 0.432 0.300 0.600 0.600 CB 0.681 ? 6 1.845 1.374 0.207 0.300 0.800 0.600 CB 0.778 ? Z: 7 2.190 1.445 0.436 0.334 0.667 0.333 N 0.775 Z: 11 2.608 1.585 0.030 0.344 0.700 0.600 CB 0.855 6 1.349 1.310 0.695 0.638 0.800 0.600 CB 0.298 ? Z: 8 3.689 1.573 0.490 0.341 0.571 0.429 N 1.238 Z: 9 14.980 1.967 0.569 0.816 0.875 0.750 CB 1.490 9 residues pruned to eliminate duplicates Z: 8 4.356 1.678 -0.055 0.382 1.000 0.571 CB 1.177 Z: 6 3.682 1.236 0.744 0.392 0.800 0.600 N 1.071 Z: 9 10.694 1.831 0.581 0.560 1.000 0.750 CB 1.232 9 residues pruned to eliminate duplicates Z: 6 2.083 1.506 0.184 0.252 0.600 0.400 O 1.158 Z: 6 2.788 1.625 -0.012 0.408 1.000 0.400 CB 0.855 Z: 6 5.635 1.590 0.347 0.787 0.800 0.800 N 1.144 Z: 16 8.280 1.760 0.162 0.379 0.867 0.533 CB 1.373 16 residues pruned to eliminate duplicates Z: 8 3.428 1.561 0.351 0.274 0.714 0.286 N 1.111 Z: 8 6.024 2.090 0.089 0.672 0.857 0.571 CB 0.996 8 residues pruned to eliminate duplicates Z: 9 4.865 1.754 0.163 0.388 1.000 0.625 CB 0.950 10 residues pruned to eliminate duplicates Z: 7 2.993 1.421 -0.094 0.793 1.000 0.667 CB 0.734 6 1.758 1.662 0.621 0.100 0.400 0.200 N 1.216 ? Z: 10 5.966 1.870 0.226 0.822 1.000 0.333 CB 0.656 Z: 9 4.408 1.874 -0.068 0.405 0.750 0.375 CB 1.315 Z: 11 4.370 1.486 0.509 0.366 0.800 0.400 CB 0.890 Z: 7 3.301 1.440 0.647 0.252 0.667 0.500 CB 1.133 Z: 10 10.627 1.933 0.403 0.582 0.778 0.778 CB 1.552 10 residues pruned to eliminate duplicates Z: 8 2.813 1.565 0.450 0.180 0.714 0.429 CB 0.965 Z: 10 4.339 1.802 0.190 0.337 0.778 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 5.267 1.708 -0.164 0.507 1.000 0.571 O 1.385 Z: 7 3.932 1.400 0.473 0.338 0.833 0.667 C 1.115 Z: 12 6.029 1.777 -0.169 0.444 1.000 0.273 CB 1.304 9 residues pruned to eliminate duplicates Z: 9 9.685 2.077 0.391 0.815 0.875 0.750 CB 1.030 19 residues pruned to eliminate duplicates Z: 8 2.130 1.727 0.218 0.747 1.000 0.857 CB 0.307 Z: 11 3.677 1.559 0.284 0.259 0.800 0.400 CB 0.956 Z: 7 3.279 1.509 0.556 0.332 0.833 0.500 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 3.788 1.579 0.393 0.306 0.800 0.400 CB 1.194 Z: 8 2.840 1.673 -0.023 0.301 0.714 0.286 CB 1.147 Z: 9 5.719 1.687 0.166 0.382 1.000 0.250 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 2.248 1.364 0.592 0.628 0.800 0.600 CB 0.513 Z: 8 10.739 1.862 0.546 0.650 0.857 0.429 CB 1.431 7 residues pruned to eliminate duplicates Z: 9 8.004 1.623 0.315 0.800 1.000 0.750 CB 1.021 8 residues pruned to eliminate duplicates Z: 10 6.671 1.904 0.024 0.482 0.889 0.556 CB 1.306 Z: 7 2.810 1.503 0.455 0.413 0.667 0.333 CB 0.863 Z: 12 4.072 1.593 0.595 0.277 0.636 0.364 CB 0.978 Z: 9 2.664 1.677 0.128 0.069 0.750 0.500 CB 1.168 Z: 7 4.163 1.204 0.488 0.686 1.000 0.667 N 0.800 Z: 9 8.789 1.615 0.316 0.743 1.000 0.750 CB 1.177 Z: 7 3.559 1.891 -0.041 0.375 0.833 0.333 CB 1.099 Z: 6 2.471 1.594 0.179 0.221 0.800 0.200 C 1.020 Z: 11 5.329 1.855 0.238 0.171 0.800 0.300 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 3.471 1.701 0.782 0.105 0.667 0.167 C 1.159 Z: 11 11.423 1.909 0.591 0.635 0.900 0.400 CB 1.163 9 residues pruned to eliminate duplicates 7 1.693 1.401 0.072 0.207 0.500 0.167 N 1.302 ? Z: 6 3.625 1.328 0.112 0.650 1.000 0.800 CB 0.955 Z: 8 3.890 1.583 0.063 0.710 1.000 0.714 CB 0.722 Z: 9 6.394 1.829 0.430 0.481 0.875 0.500 N 1.007 Z: 16 12.042 1.906 0.564 0.489 0.867 0.400 CB 1.217 16 residues pruned to eliminate duplicates Z: 14 3.634 1.402 0.163 0.255 0.769 0.462 CB 1.066 Z: 6 3.851 1.441 0.127 0.694 1.000 0.800 CB 0.888 Using tripeptides from previous cycle as seeds Z: 9 6.964 2.032 0.282 0.585 0.750 0.250 CB 1.161 9 residues pruned to eliminate duplicates Z: 11 9.445 1.847 0.400 0.611 0.900 0.400 CB 1.155 11 residues pruned to eliminate duplicates Z: 7 11.353 2.100 0.740 0.593 0.833 0.500 CB 1.392 7 residues pruned to eliminate duplicates Z: 7 8.365 2.112 0.808 0.534 0.667 0.167 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 5.775 1.966 0.513 0.489 0.714 0.143 CB 1.039 8 residues pruned to eliminate duplicates Z: 9 9.805 2.022 0.308 0.730 0.875 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 3.854 1.970 0.445 0.216 0.714 0.429 CB 1.000 9 residues pruned to eliminate duplicates Z: 6 2.387 1.469 0.423 0.294 0.800 0.400 CB 0.804 6 residues pruned to eliminate duplicates Z: 9 4.279 1.694 0.633 0.247 0.625 0.375 CB 1.171 6 residues pruned to eliminate duplicates Z: 6 4.095 1.901 0.383 0.282 0.800 0.200 CB 1.114 6 residues pruned to eliminate duplicates Z: 8 6.128 1.745 0.484 0.444 0.857 0.571 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 3.014 1.869 0.000 0.190 0.800 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 16 7.675 1.953 0.084 0.293 0.800 0.533 CB 1.474 16 residues pruned to eliminate duplicates Z: 14 10.066 2.061 0.128 0.315 0.923 0.462 CB 1.597 14 residues pruned to eliminate duplicates Z: 15 9.274 2.058 0.066 0.339 0.857 0.571 CB 1.570 15 residues pruned to eliminate duplicates Z: 16 8.944 2.004 0.135 0.304 0.867 0.667 CB 1.457 16 residues pruned to eliminate duplicates Z: 21 7.051 1.822 0.269 0.309 0.700 0.350 CB 1.205 21 residues pruned to eliminate duplicates Z: 12 10.034 2.063 0.244 0.361 0.909 0.455 CB 1.506 12 residues pruned to eliminate duplicates Z: 11 10.607 2.028 0.264 0.380 0.900 0.400 CB 1.652 11 residues pruned to eliminate duplicates Z: 15 10.340 2.049 0.152 0.346 0.857 0.429 CB 1.616 15 residues pruned to eliminate duplicates Z: 17 7.762 1.981 0.270 0.230 0.812 0.375 CB 1.302 17 residues pruned to eliminate duplicates Z: 7 5.398 1.937 0.423 0.417 0.667 0.500 N 1.308 7 residues pruned to eliminate duplicates Z: 9 9.587 2.113 0.385 0.604 0.875 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 11.070 2.024 0.254 0.686 1.000 0.625 CB 1.300 9 residues pruned to eliminate duplicates Z: 8 7.838 2.095 0.158 0.781 1.000 0.429 CB 0.954 8 residues pruned to eliminate duplicates Z: 11 10.089 1.938 0.453 0.746 1.000 0.800 CB 0.910 9 residues pruned to eliminate duplicates Z: 10 14.110 2.037 0.703 0.892 1.000 0.889 CB 0.974 11 residues pruned to eliminate duplicates Z: 10 16.759 2.132 0.569 0.848 1.000 0.778 CB 1.238 11 residues pruned to eliminate duplicates Z: 10 10.124 2.035 0.394 0.841 1.000 0.778 CB 0.887 9 residues pruned to eliminate duplicates Z: 9 12.276 2.158 0.441 0.811 1.000 0.875 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 7.633 1.824 0.276 0.629 1.000 0.500 CB 1.186 15 residues pruned to eliminate duplicates Z: 15 18.123 1.942 0.515 0.724 0.929 0.643 O 1.449 21 residues pruned to eliminate duplicates Z: 14 13.253 1.928 0.535 0.629 0.846 0.538 O 1.300 14 residues pruned to eliminate duplicates Z: 16 14.561 2.094 0.214 0.579 0.933 0.400 CB 1.468 15 residues pruned to eliminate duplicates Z: 12 13.814 1.887 0.398 0.796 1.000 0.636 CB 1.218 12 residues pruned to eliminate duplicates Z: 16 11.178 2.087 0.219 0.541 0.800 0.467 CB 1.362 16 residues pruned to eliminate duplicates Z: 18 11.082 2.085 0.292 0.567 0.765 0.471 CB 1.223 18 residues pruned to eliminate duplicates Z: 15 13.128 2.032 0.275 0.563 0.929 0.429 CB 1.371 15 residues pruned to eliminate duplicates Z: 14 9.908 1.998 0.525 0.533 0.769 0.538 CB 1.135 14 residues pruned to eliminate duplicates Z: 15 11.841 2.085 0.249 0.549 0.786 0.429 CB 1.474 15 residues pruned to eliminate duplicates Z: 9 15.587 2.171 0.595 0.841 0.875 0.750 CB 1.357 9 residues pruned to eliminate duplicates Z: 10 11.785 2.165 0.182 0.727 0.889 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 9 6.356 1.960 0.233 0.326 0.750 0.250 CB 1.500 17 residues pruned to eliminate duplicates Z: 6 2.399 1.630 0.307 0.208 0.600 0.200 CA 1.186 Z: 6 4.677 1.650 0.420 0.423 0.800 0.600 N 1.208 12 residues pruned to eliminate duplicates Z: 8 8.584 2.040 0.537 0.409 0.857 0.429 CB 1.328 10 residues pruned to eliminate duplicates Z: 6 3.395 1.767 0.272 0.281 0.800 0.600 N 1.080 6 residues pruned to eliminate duplicates Z: 13 3.911 1.675 0.255 0.302 0.667 0.333 CB 1.004 11 residues pruned to eliminate duplicates Z: 6 6.567 1.739 0.327 0.640 0.800 0.800 O 1.395 6 residues pruned to eliminate duplicates Z: 7 6.970 1.834 0.629 0.440 0.833 0.667 N 1.216 7 residues pruned to eliminate duplicates Z: 8 6.312 1.689 0.372 0.578 0.714 0.429 N 1.337 14 residues pruned to eliminate duplicates Z: 8 4.971 1.774 0.214 0.558 0.857 0.571 N 0.962 8 residues pruned to eliminate duplicates Z: 7 6.313 1.851 0.592 0.467 0.667 0.000 N 1.357 Z: 8 4.643 1.767 0.271 0.597 0.714 0.143 N 0.998 8 residues pruned to eliminate duplicates Z: 6 4.585 1.712 1.109 0.382 0.600 0.200 CB 1.073 7 residues pruned to eliminate duplicates Z: 8 5.494 1.733 0.576 0.303 0.857 0.429 CB 1.104 6 residues pruned to eliminate duplicates Z: 7 8.364 1.918 1.069 0.427 0.667 0.500 CB 1.393 8 residues pruned to eliminate duplicates Z: 8 10.626 1.798 0.668 0.410 1.000 0.571 CB 1.473 7 residues pruned to eliminate duplicates Z: 6 2.720 1.575 0.552 0.451 0.600 0.400 CB 0.872 Z: 6 2.034 1.536 0.238 0.424 0.600 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 8 6.352 1.272 1.022 0.588 0.857 0.429 N 1.001 Z: 8 11.794 1.695 0.762 0.747 1.000 0.571 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 10.225 1.967 0.897 0.716 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 6 10.867 1.986 0.557 0.630 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 15.113 2.075 0.850 0.849 1.000 1.000 CB 1.305 6 residues pruned to eliminate duplicates 6 1.146 1.640 -0.133 0.145 0.600 0.600 O 0.932 ? Z: 7 5.100 1.889 -0.046 0.408 1.000 0.500 N 1.273 Z: 6 7.481 1.759 0.468 0.468 1.000 0.800 O 1.338 13 residues pruned to eliminate duplicates Z: 8 4.489 1.596 0.442 0.288 1.000 0.286 CB 0.935 15 residues pruned to eliminate duplicates Z: 8 5.149 2.065 0.290 0.248 0.714 0.429 CB 1.366 8 residues pruned to eliminate duplicates Z: 12 4.838 1.897 0.043 0.242 0.727 0.182 CB 1.366 12 residues pruned to eliminate duplicates Z: 6 4.196 2.197 -0.056 0.174 0.800 0.200 CB 1.678 Z: 14 9.910 1.839 0.548 0.594 0.923 0.538 CB 0.956 14 residues pruned to eliminate duplicates Z: 11 11.184 2.036 0.451 0.638 0.900 0.600 CB 1.169 24 residues pruned to eliminate duplicates Z: 12 9.232 1.866 0.575 0.655 0.818 0.545 CB 1.002 12 residues pruned to eliminate duplicates Z: 10 9.236 2.072 0.598 0.659 0.778 0.667 CB 1.031 10 residues pruned to eliminate duplicates Z: 10 9.789 2.051 0.569 0.576 0.778 0.556 CB 1.211 13 residues pruned to eliminate duplicates Z: 11 11.592 1.930 0.668 0.683 0.900 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 9 7.745 1.959 0.519 0.608 0.750 0.250 CB 1.107 9 residues pruned to eliminate duplicates Z: 7 6.225 2.160 0.301 0.527 0.833 0.500 CB 1.056 7 residues pruned to eliminate duplicates Z: 10 8.462 2.001 0.638 0.600 0.667 0.556 CB 1.173 10 residues pruned to eliminate duplicates Z: 8 8.577 2.100 0.363 0.496 0.857 0.286 CB 1.327 8 residues pruned to eliminate duplicates Z: 8 6.146 1.821 0.257 0.421 0.857 0.286 CB 1.285 Z: 6 3.854 1.449 0.626 0.427 0.800 0.600 N 0.987 6 residues pruned to eliminate duplicates Z: 7 5.991 1.896 0.323 0.561 0.833 0.500 CB 1.103 7 residues pruned to eliminate duplicates Z: 6 5.665 1.891 0.707 0.305 0.800 0.200 CB 1.218 18 residues pruned to eliminate duplicates Z: 6 4.781 1.522 0.519 0.366 1.000 0.600 N 1.068 Z: 6 3.357 1.763 0.447 0.255 0.800 0.200 CB 0.974 Z: 6 2.579 1.599 0.297 0.334 0.600 0.200 O 1.112 6 residues pruned to eliminate duplicates Z: 16 8.005 2.002 0.323 0.281 0.733 0.333 CB 1.363 16 residues pruned to eliminate duplicates Z: 8 5.431 1.714 0.568 0.550 0.714 0.571 CB 1.018 7 residues pruned to eliminate duplicates Z: 7 3.256 1.527 0.308 0.567 0.667 0.333 CB 0.935 7 residues pruned to eliminate duplicates Z: 28 8.224 1.870 0.212 0.340 0.741 0.333 CB 1.122 29 residues pruned to eliminate duplicates Z: 7 4.798 1.524 0.426 0.583 0.833 0.333 CB 0.999 7 residues pruned to eliminate duplicates Z: 16 8.255 1.951 0.341 0.356 0.733 0.333 CB 1.297 16 residues pruned to eliminate duplicates Z: 8 5.783 2.054 0.147 0.470 0.857 0.714 CB 1.115 10 residues pruned to eliminate duplicates Z: 6 2.934 1.729 0.180 0.278 0.600 0.400 CB 1.378 6 residues pruned to eliminate duplicates Z: 11 8.160 2.030 0.114 0.642 0.800 0.400 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 6.046 1.961 0.250 0.458 0.778 0.333 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 9.129 2.093 0.238 0.609 0.800 0.600 CB 1.255 12 residues pruned to eliminate duplicates Z: 7 7.314 2.125 0.504 0.484 0.667 0.500 CB 1.423 7 residues pruned to eliminate duplicates Z: 14 9.535 1.921 0.328 0.553 0.846 0.462 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 12.531 1.851 0.615 0.833 1.000 0.833 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 10.153 2.078 0.514 0.597 1.000 0.571 CB 1.112 8 residues pruned to eliminate duplicates Z: 16 9.607 1.881 0.363 0.525 0.933 0.267 CB 1.011 14 residues pruned to eliminate duplicates Z: 9 14.460 1.897 0.848 0.833 1.000 0.875 CB 1.094 9 residues pruned to eliminate duplicates Z: 11 5.115 1.890 0.828 0.444 0.600 0.200 CB 0.826 9 residues pruned to eliminate duplicates Z: 7 3.518 1.847 0.079 0.433 1.000 0.833 CB 0.773 7 residues pruned to eliminate duplicates Z: 12 5.094 1.889 0.286 0.230 0.727 0.455 CB 1.191 18 residues pruned to eliminate duplicates Z: 6 3.626 1.367 0.152 0.395 1.000 0.200 N 1.151 8 residues pruned to eliminate duplicates Z: 9 8.675 1.849 0.269 0.745 0.875 0.875 CB 1.200 8 residues pruned to eliminate duplicates Z: 8 10.279 1.740 0.711 0.774 1.000 0.571 CB 1.024 9 residues pruned to eliminate duplicates Z: 8 12.536 1.781 0.758 0.817 1.000 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 17 12.005 1.988 0.408 0.633 0.875 0.688 CB 1.082 20 residues pruned to eliminate duplicates Z: 18 9.096 1.959 0.517 0.561 0.765 0.588 CB 0.915 18 residues pruned to eliminate duplicates Z: 9 10.987 2.072 0.347 0.672 0.875 0.375 CB 1.358 9 residues pruned to eliminate duplicates Z: 18 10.365 1.947 0.409 0.574 0.824 0.588 CB 1.036 18 residues pruned to eliminate duplicates Z: 19 13.652 1.879 0.561 0.652 0.944 0.556 CB 1.009 17 residues pruned to eliminate duplicates Z: 10 10.514 2.061 0.388 0.732 0.778 0.556 CB 1.278 10 residues pruned to eliminate duplicates Z: 23 10.038 1.876 0.306 0.435 0.727 0.455 CB 1.284 23 residues pruned to eliminate duplicates Z: 23 13.299 1.788 0.472 0.486 0.864 0.591 CB 1.265 19 residues pruned to eliminate duplicates Z: 12 12.705 1.981 0.403 0.716 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 20 11.877 1.911 0.304 0.545 0.842 0.526 CB 1.243 20 residues pruned to eliminate duplicates Z: 18 13.819 1.970 0.579 0.620 0.882 0.471 CB 1.090 18 residues pruned to eliminate duplicates Z: 18 12.963 1.895 0.455 0.527 0.882 0.588 CB 1.258 22 residues pruned to eliminate duplicates Z: 6 2.908 1.582 0.245 0.229 0.800 0.200 CB 1.133 Z: 13 7.607 1.794 0.494 0.428 0.833 0.417 CB 1.060 5 residues pruned to eliminate duplicates Z: 6 5.973 1.712 0.394 0.634 1.000 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 10 4.882 1.899 0.110 0.400 0.778 0.333 CB 1.102 10 residues pruned to eliminate duplicates Z: 7 5.218 1.852 0.179 0.396 0.833 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 10 5.157 1.889 0.416 0.249 0.778 0.333 CB 1.104 10 residues pruned to eliminate duplicates Z: 15 10.553 1.826 0.664 0.383 0.786 0.429 CB 1.339 14 residues pruned to eliminate duplicates Z: 8 9.273 1.899 0.639 0.409 0.857 0.429 CB 1.444 8 residues pruned to eliminate duplicates Z: 11 6.582 1.807 0.477 0.282 0.700 0.400 CB 1.425 11 residues pruned to eliminate duplicates Z: 12 7.229 1.878 0.456 0.224 0.727 0.182 CB 1.514 12 residues pruned to eliminate duplicates Z: 11 7.284 1.758 0.090 0.452 0.900 0.300 N 1.402 Z: 6 9.027 1.641 0.741 0.828 1.000 0.600 N 1.064 6 residues pruned to eliminate duplicates Z: 8 10.000 1.964 0.402 0.566 1.000 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 8.733 1.862 0.430 0.617 1.000 0.833 N 1.199 7 residues pruned to eliminate duplicates Z: 14 7.220 1.819 0.269 0.482 0.846 0.462 CB 1.044 19 residues pruned to eliminate duplicates Z: 10 4.265 1.475 0.027 0.494 0.889 0.556 CB 1.061 10 residues pruned to eliminate duplicates Z: 13 7.478 1.880 0.263 0.488 0.833 0.250 CB 1.104 13 residues pruned to eliminate duplicates Z: 7 2.085 1.918 -0.197 0.126 0.667 0.167 CB 1.324 7 residues pruned to eliminate duplicates Z: 12 9.196 1.899 0.379 0.371 0.909 0.455 CB 1.337 12 residues pruned to eliminate duplicates Z: 8 5.434 1.600 0.130 0.502 1.000 0.143 CB 1.133 8 residues pruned to eliminate duplicates Z: 8 5.205 1.598 0.068 0.773 1.000 0.857 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 6.794 1.818 0.337 0.514 0.889 0.333 CB 1.034 3 residues pruned to eliminate duplicates Z: 10 7.148 1.635 0.336 0.663 0.889 0.667 CB 1.055 16 residues pruned to eliminate duplicates Z: 9 7.110 1.583 0.163 0.707 1.000 0.750 CB 1.132 9 residues pruned to eliminate duplicates Z: 10 2.510 1.882 0.076 0.149 0.778 0.556 CB 0.819 10 residues pruned to eliminate duplicates Z: 21 9.041 1.946 0.327 0.203 0.850 0.400 CB 1.311 21 residues pruned to eliminate duplicates Z: 6 3.678 1.939 0.102 0.425 0.800 0.400 CB 1.040 6 residues pruned to eliminate duplicates Z: 10 9.600 2.164 0.348 0.336 0.778 0.333 CB 1.686 10 residues pruned to eliminate duplicates Z: 20 8.761 2.001 0.274 0.194 0.789 0.474 CB 1.439 21 residues pruned to eliminate duplicates Z: 6 4.931 2.034 0.397 0.270 0.800 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 10 8.403 2.050 0.289 0.275 0.778 0.111 CB 1.758 10 residues pruned to eliminate duplicates Z: 11 9.680 2.080 0.382 0.297 0.800 0.400 CB 1.669 11 residues pruned to eliminate duplicates Z: 7 5.314 1.566 0.165 0.605 1.000 0.333 CB 1.076 7 residues pruned to eliminate duplicates Z: 11 8.162 1.977 0.384 0.390 0.800 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 10 10.659 1.853 0.370 0.675 0.889 0.556 O 1.340 8 residues pruned to eliminate duplicates Z: 9 9.494 1.838 0.229 0.617 1.000 0.625 N 1.329 8 residues pruned to eliminate duplicates Z: 8 10.344 1.944 0.441 0.601 0.857 0.714 N 1.479 9 residues pruned to eliminate duplicates Z: 8 9.876 1.930 0.582 0.624 0.857 0.571 N 1.269 8 residues pruned to eliminate duplicates Z: 20 7.279 1.583 0.688 0.327 0.684 0.421 CB 1.105 9 residues pruned to eliminate duplicates Z: 10 9.962 1.881 0.328 0.696 0.889 0.889 N 1.250 10 residues pruned to eliminate duplicates Z: 8 8.223 1.927 0.471 0.512 0.857 0.571 N 1.263 8 residues pruned to eliminate duplicates Z: 8 11.745 1.946 0.370 0.656 1.000 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 10 4.690 1.899 0.032 0.312 0.778 0.556 N 1.263 10 residues pruned to eliminate duplicates Z: 9 6.222 1.970 0.123 0.449 0.875 0.750 CB 1.197 9 residues pruned to eliminate duplicates Z: 10 9.946 1.925 0.245 0.515 1.000 0.667 CB 1.363 9 residues pruned to eliminate duplicates Z: 7 3.147 1.164 0.868 0.441 1.000 0.833 N 0.628 7 residues pruned to eliminate duplicates Z: 19 16.535 1.890 0.540 0.542 0.833 0.556 CB 1.543 28 residues pruned to eliminate duplicates Z: 16 9.880 1.658 0.539 0.549 0.733 0.533 CB 1.299 16 residues pruned to eliminate duplicates Z: 11 15.630 1.856 0.714 0.648 0.900 0.400 O 1.504 11 residues pruned to eliminate duplicates Z: 10 20.348 1.966 0.744 0.680 1.000 0.444 N 1.676 12 residues pruned to eliminate duplicates Z: 12 13.087 1.616 0.556 0.785 0.909 0.636 N 1.344 12 residues pruned to eliminate duplicates Z: 13 10.529 1.736 0.658 0.574 0.750 0.583 N 1.310 13 residues pruned to eliminate duplicates Z: 11 13.617 1.965 0.701 0.510 0.800 0.500 N 1.594 11 residues pruned to eliminate duplicates Z: 10 11.987 1.824 0.729 0.442 0.889 0.444 N 1.513 10 residues pruned to eliminate duplicates Z: 12 10.197 1.820 0.490 0.543 0.727 0.273 N 1.494 12 residues pruned to eliminate duplicates Z: 10 14.604 1.972 0.806 0.610 0.889 0.444 CB 1.386 10 residues pruned to eliminate duplicates Z: 7 12.387 2.016 0.487 0.711 1.000 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 7 10.999 1.988 0.362 0.699 1.000 0.500 CB 1.384 7 residues pruned to eliminate duplicates Z: 8 12.328 1.979 0.465 0.631 1.000 0.571 CB 1.421 8 residues pruned to eliminate duplicates Z: 8 12.159 2.026 0.423 0.624 1.000 0.429 CB 1.419 9 residues pruned to eliminate duplicates Z: 7 12.644 2.021 0.554 0.668 1.000 0.333 N 1.408 7 residues pruned to eliminate duplicates Z: 8 4.446 1.765 0.443 0.441 0.571 0.143 CB 1.227 8 residues pruned to eliminate duplicates Z: 12 14.837 1.844 0.583 0.559 1.000 0.455 CB 1.447 8 residues pruned to eliminate duplicates Z: 11 14.512 1.819 0.670 0.548 1.000 0.300 O 1.441 11 residues pruned to eliminate duplicates Z: 10 13.517 1.786 0.577 0.617 1.000 0.444 N 1.432 10 residues pruned to eliminate duplicates Z: 10 7.874 1.943 0.340 0.396 0.778 0.333 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 9.091 1.944 0.462 0.532 0.800 0.400 CB 1.225 11 residues pruned to eliminate duplicates Z: 11 14.028 2.027 0.511 0.611 0.900 0.500 CB 1.448 11 residues pruned to eliminate duplicates Z: 12 16.424 1.977 0.515 0.702 1.000 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 9 13.269 1.901 0.372 0.762 1.000 0.500 CB 1.425 9 residues pruned to eliminate duplicates Z: 8 6.269 1.718 0.413 0.442 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 7 7.665 1.806 0.407 0.702 1.000 0.667 CB 1.025 7 residues pruned to eliminate duplicates Z: 8 9.878 1.762 0.546 0.728 1.000 0.571 CB 1.117 11 residues pruned to eliminate duplicates Z: 10 8.639 1.669 0.340 0.670 1.000 0.444 CB 1.101 9 residues pruned to eliminate duplicates Z: 9 9.158 1.715 0.532 0.634 0.875 0.375 CB 1.242 9 residues pruned to eliminate duplicates Z: 8 8.561 1.572 0.559 0.649 1.000 0.571 O 1.149 8 residues pruned to eliminate duplicates Z: 8 4.525 1.685 0.277 0.273 0.857 0.429 O 1.200 8 residues pruned to eliminate duplicates Z: 10 2.644 1.556 0.514 0.275 0.778 0.444 CB 0.621 10 residues pruned to eliminate duplicates Z: 9 6.295 1.956 0.189 0.660 0.875 0.750 CB 0.943 9 residues pruned to eliminate duplicates Z: 11 8.861 2.030 0.042 0.665 0.900 0.800 CB 1.263 11 residues pruned to eliminate duplicates Z: 19 9.687 1.701 0.453 0.523 0.833 0.500 CB 1.084 11 residues pruned to eliminate duplicates Z: 11 8.870 2.010 0.027 0.711 0.900 0.600 CB 1.246 11 residues pruned to eliminate duplicates 6 1.093 1.789 0.202 0.289 0.400 0.200 CB 0.720 ? Z: 14 7.805 1.779 0.145 0.596 0.846 0.692 CB 1.145 14 residues pruned to eliminate duplicates Z: 7 5.809 1.831 0.658 0.466 0.667 0.333 CB 1.213 6 residues pruned to eliminate duplicates Z: 7 8.451 1.704 0.692 0.574 0.833 0.500 N 1.337 7 residues pruned to eliminate duplicates Z: 7 9.348 1.812 0.541 0.644 0.833 0.333 CB 1.434 7 residues pruned to eliminate duplicates Z: 8 11.217 1.779 0.529 0.691 1.000 0.429 CB 1.309 8 residues pruned to eliminate duplicates Z: 8 12.966 1.774 0.645 0.644 1.000 0.714 CB 1.468 8 residues pruned to eliminate duplicates Z: 7 7.765 1.583 0.365 0.704 1.000 0.000 O 1.218 7 residues pruned to eliminate duplicates Z: 6 3.909 1.852 0.042 0.552 0.800 0.000 CB 1.077 Z: 6 4.496 1.702 0.140 0.430 1.000 0.400 N 1.114 6 residues pruned to eliminate duplicates Z: 10 6.668 1.612 0.361 0.661 0.778 0.444 CB 1.122 15 residues pruned to eliminate duplicates Z: 8 13.976 1.760 0.648 0.714 1.000 0.429 N 1.500 10 residues pruned to eliminate duplicates Z: 8 11.054 1.787 0.655 0.729 0.857 0.286 N 1.341 8 residues pruned to eliminate duplicates Z: 7 11.633 1.766 0.666 0.689 1.000 0.167 CB 1.357 7 residues pruned to eliminate duplicates Z: 9 4.024 1.363 0.398 0.488 0.750 0.625 O 1.008 5 residues pruned to eliminate duplicates 371 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 6 E: 19 F: 6 G: 7 H: 10 I: 10 J: 6 K: 8 L: 16 M: 7 N: 6 O: 8 P: 8 Q: 7 R: 10 S: 8 T: 28 U: 16 V: 10 W: 19 X: 14 Y: 15 Z: 24 Z: 6 Z: 19 Z: 8 Z: 12 Z: 16 Z: 8 Z: 12 CC for partial structure against native data = 13.05 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.470, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.578, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4331 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 935 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.270 2.103 0.179 0.451 0.600 0.400 CB 1.349 B: 9 11.870 2.004 0.639 0.738 0.750 0.625 CB 1.375 C: 6 8.478 2.143 0.412 0.595 1.000 0.600 CB 1.144 D: 10 10.529 2.004 0.516 0.834 0.778 0.556 CB 1.113 E: 10 4.419 1.814 0.372 0.232 0.778 0.333 CB 1.039 F: 14 10.047 1.673 0.211 0.704 0.923 0.769 CB 1.238 G: 7 6.813 1.846 0.318 0.614 0.833 0.333 CB 1.230 H: 10 9.254 2.208 0.228 0.383 0.889 0.444 CB 1.450 I: 7 4.282 2.203 0.185 0.818 0.833 0.833 CB 0.610 J: 9 8.602 1.773 0.233 0.817 1.000 0.750 CB 1.056 K: 10 11.705 2.012 0.357 0.788 1.000 0.667 CB 1.109 11 residues pruned to eliminate duplicates L: 9 14.930 2.165 0.350 0.901 1.000 0.750 CB 1.289 10 residues pruned to eliminate duplicates M: 12 9.997 1.869 0.401 0.759 1.000 0.818 CB 0.915 N: 7 4.816 1.999 0.161 0.454 0.667 0.333 N 1.332 O: 7 4.253 1.711 0.460 0.521 0.667 0.500 CB 1.021 7 residues pruned to eliminate duplicates P: 9 11.806 2.132 0.176 0.806 1.000 0.875 CB 1.275 Q: 7 11.347 2.071 0.548 0.853 1.000 0.667 CB 1.068 6 residues pruned to eliminate duplicates R: 11 9.997 1.866 0.349 0.629 0.900 0.600 CB 1.235 11 residues pruned to eliminate duplicates S: 8 4.771 1.752 0.407 0.544 0.714 0.571 N 0.982 T: 7 3.508 1.621 0.280 0.689 0.833 0.667 CB 0.697 U: 11 8.561 1.890 0.487 0.796 0.900 0.700 CB 0.826 11 residues pruned to eliminate duplicates V: 8 2.321 1.687 0.250 0.279 0.571 0.286 CB 0.935 W: 6 3.199 1.583 0.671 0.331 0.800 0.400 CB 0.813 X: 7 4.685 1.944 -0.042 0.438 0.833 0.667 CB 1.314 Y: 13 7.377 1.950 0.044 0.368 0.750 0.167 N 1.607 Z: 9 7.460 2.105 0.192 0.817 1.000 0.750 CB 0.798 9 residues pruned to eliminate duplicates Z: 10 12.593 2.096 0.569 0.863 0.889 0.778 CB 1.053 9 residues pruned to eliminate duplicates Z: 11 14.301 1.923 0.492 0.839 1.000 0.600 CB 1.177 10 residues pruned to eliminate duplicates Z: 7 8.917 2.126 0.475 0.748 0.833 0.667 CB 1.115 Z: 7 7.097 1.677 0.788 0.466 0.833 0.500 CB 1.201 Z: 10 14.240 1.721 0.744 0.810 0.889 0.778 CB 1.359 Z: 12 3.919 1.912 0.018 0.287 0.818 0.545 CB 0.942 Z: 9 8.601 1.840 0.746 0.690 0.750 0.375 CB 1.061 Z: 9 7.508 1.927 0.112 0.482 0.875 0.500 N 1.441 7 residues pruned to eliminate duplicates Z: 8 8.703 2.066 0.142 0.411 1.000 0.429 N 1.531 Z: 6 2.493 1.585 0.290 0.391 0.800 0.400 CB 0.764 Z: 7 5.651 2.079 0.129 0.770 0.833 0.667 CB 0.929 Z: 10 13.148 2.040 0.284 0.830 0.889 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 8 7.927 1.887 0.177 0.704 0.857 0.571 CB 1.307 Z: 8 8.110 1.573 0.137 0.839 1.000 0.857 N 1.279 Z: 8 7.619 1.709 0.567 0.541 0.714 0.429 N 1.446 Z: 10 13.354 1.912 0.725 0.807 0.778 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 11 6.197 1.886 0.476 0.609 0.800 0.400 CB 0.794 11 residues pruned to eliminate duplicates Z: 6 11.410 1.645 0.794 0.848 1.000 0.800 CB 1.282 Z: 8 13.277 1.778 0.473 0.861 1.000 0.857 CB 1.408 8 residues pruned to eliminate duplicates Z: 8 4.233 1.434 0.248 0.472 1.000 0.714 CB 0.920 Z: 6 4.979 1.687 0.389 0.417 0.800 0.600 N 1.296 Z: 10 3.154 1.987 0.104 0.248 0.667 0.333 CB 0.960 10 residues pruned to eliminate duplicates Z: 6 2.379 1.857 -0.144 0.525 0.800 0.400 CB 0.817 Z: 7 8.128 1.505 0.666 0.852 1.000 0.667 N 0.979 7 residues pruned to eliminate duplicates Z: 9 5.983 1.617 0.501 0.633 0.875 0.750 CB 0.879 9 residues pruned to eliminate duplicates Z: 13 7.539 1.709 0.248 0.314 1.000 0.333 CB 1.253 Z: 6 5.272 1.888 -0.198 0.824 1.000 1.000 CB 1.176 6 0.901 1.699 0.417 0.582 0.600 0.400 CB 0.258 ? Z: 10 11.055 1.915 0.424 0.802 0.889 0.778 CB 1.167 11 residues pruned to eliminate duplicates Z: 7 7.375 2.023 0.004 0.504 1.000 0.833 CB 1.477 17 residues pruned to eliminate duplicates Z: 7 2.507 1.530 0.216 0.244 0.833 0.500 CB 0.887 Z: 7 3.388 1.896 -0.405 0.560 1.000 0.833 CB 1.156 Z: 7 6.001 1.829 0.220 0.642 0.833 0.667 CB 1.154 7 residues pruned to eliminate duplicates Z: 9 9.575 1.969 0.441 0.700 0.750 0.625 CB 1.326 9 residues pruned to eliminate duplicates Z: 14 5.332 1.861 0.434 0.240 0.692 0.462 CB 1.082 Z: 9 9.823 2.013 0.346 0.674 0.875 0.750 CB 1.247 8 residues pruned to eliminate duplicates Z: 6 3.941 1.652 0.210 0.455 0.800 0.600 CB 1.154 Z: 12 5.079 1.865 0.443 0.362 0.727 0.364 CB 0.908 Z: 12 4.367 1.751 0.458 0.291 0.636 0.364 N 1.024 6 residues pruned to eliminate duplicates Z: 6 3.076 1.585 0.654 0.277 0.600 0.400 CB 1.125 Z: 7 3.727 1.889 0.057 0.340 0.667 0.167 CB 1.362 Z: 8 13.312 2.087 0.362 0.782 0.857 0.714 CB 1.610 9 residues pruned to eliminate duplicates Z: 8 10.926 1.892 0.532 0.647 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates Z: 6 4.463 1.863 0.113 0.581 0.800 0.400 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 6.489 2.189 0.074 0.596 0.800 0.600 CB 1.407 5 residues pruned to eliminate duplicates Z: 9 3.402 1.594 0.097 0.420 0.750 0.375 CB 0.996 Z: 6 4.553 1.808 0.350 0.503 0.600 0.400 CB 1.387 6 residues pruned to eliminate duplicates Z: 8 7.588 1.720 0.533 0.636 0.857 0.857 CB 1.117 Z: 7 6.689 1.624 0.397 0.447 1.000 0.833 N 1.272 7 residues pruned to eliminate duplicates Z: 6 7.001 2.181 0.103 0.613 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 8 15.611 1.916 0.602 0.869 1.000 1.000 CB 1.405 8 residues pruned to eliminate duplicates Z: 7 5.087 2.041 0.153 0.855 1.000 0.833 CB 0.652 Z: 6 6.815 2.175 0.104 0.610 1.000 0.800 CB 1.144 Z: 8 4.114 1.893 -0.098 0.566 0.714 0.286 N 1.196 8 residues pruned to eliminate duplicates Z: 6 3.135 1.595 0.008 0.308 0.800 0.600 C 1.349 Z: 7 5.026 2.128 0.271 0.840 1.000 0.833 CB 0.566 7 residues pruned to eliminate duplicates Z: 9 6.807 1.458 0.332 0.665 0.875 0.625 CB 1.216 Z: 6 3.995 1.720 0.396 0.279 0.800 0.600 CB 1.193 Z: 6 4.636 1.842 0.180 0.489 0.800 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 9.103 1.689 0.832 0.800 0.800 0.600 CB 1.265 Z: 7 11.055 1.926 0.474 0.638 1.000 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 6 5.349 1.440 0.342 0.546 1.000 1.000 CA 1.183 Z: 9 5.947 1.552 0.318 0.570 0.750 0.500 O 1.281 9 residues pruned to eliminate duplicates Z: 7 6.021 1.596 0.529 0.551 0.833 0.333 O 1.150 Z: 11 12.821 1.711 0.600 0.733 0.900 0.500 O 1.335 9 residues pruned to eliminate duplicates Z: 13 6.000 1.733 0.237 0.358 0.750 0.583 CB 1.256 Z: 10 3.572 1.393 0.486 0.273 0.778 0.556 N 0.957 6 1.723 1.465 0.171 0.558 0.600 0.400 CB 0.708 ? Z: 6 2.561 1.858 0.110 0.489 0.600 0.400 CB 0.936 Z: 7 2.880 1.598 0.187 0.232 0.667 0.500 O 1.269 Z: 8 8.026 1.653 0.422 0.730 0.857 0.714 CB 1.223 8 residues pruned to eliminate duplicates 6 1.845 1.386 0.286 0.314 0.600 0.400 N 0.947 ? Z: 7 5.046 1.936 -0.383 0.532 1.000 0.500 CB 1.671 Z: 9 12.964 1.973 0.273 0.843 1.000 0.875 CB 1.359 9 residues pruned to eliminate duplicates Z: 6 6.745 1.824 0.444 0.568 0.800 0.600 CB 1.340 Z: 9 11.806 1.927 0.310 0.707 0.875 0.875 O 1.565 9 residues pruned to eliminate duplicates Z: 7 7.639 2.094 -0.092 0.708 1.000 0.667 CB 1.357 Z: 6 4.257 1.856 0.185 0.658 0.800 0.800 CB 0.935 Z: 9 9.968 1.749 0.356 0.852 0.875 0.875 CB 1.257 9 residues pruned to eliminate duplicates Z: 12 5.402 1.754 0.435 0.351 0.727 0.364 CB 1.045 12 residues pruned to eliminate duplicates Z: 10 4.525 1.849 0.178 0.364 0.778 0.444 CB 1.030 6 1.566 1.561 -0.019 0.300 0.800 0.400 CB 0.715 ? Z: 8 6.495 1.830 0.259 0.309 0.857 0.714 N 1.537 Z: 10 4.560 1.925 -0.091 0.504 0.778 0.333 CB 1.113 10 residues pruned to eliminate duplicates Z: 10 7.662 1.746 0.266 0.572 0.889 0.333 CB 1.212 Z: 9 6.330 1.613 0.326 0.816 0.875 0.625 CB 0.908 8 residues pruned to eliminate duplicates Z: 11 7.024 1.822 0.487 0.692 0.800 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 9 6.893 1.918 0.207 0.699 1.000 0.625 CB 0.878 10 residues pruned to eliminate duplicates Z: 7 3.297 1.503 0.400 0.383 0.833 0.500 CB 0.869 Z: 7 2.253 1.454 0.260 0.294 0.833 0.500 N 0.759 Z: 11 5.414 1.804 0.340 0.445 0.800 0.500 CB 0.936 10 residues pruned to eliminate duplicates Z: 13 5.143 1.795 0.034 0.356 0.833 0.417 CB 1.121 7 residues pruned to eliminate duplicates Z: 8 4.252 1.686 0.456 0.292 0.714 0.429 CB 1.157 Z: 6 4.462 1.309 0.673 0.726 0.800 0.600 N 0.929 Z: 9 11.314 2.078 0.390 0.826 0.750 0.625 CB 1.393 9 residues pruned to eliminate duplicates Z: 6 3.589 1.667 0.203 0.724 0.800 0.600 CB 0.817 Z: 6 4.064 1.717 0.278 0.433 1.000 0.600 CB 0.887 Z: 11 5.093 1.560 0.540 0.323 0.700 0.300 N 1.164 11 residues pruned to eliminate duplicates Z: 10 6.066 1.865 0.338 0.296 0.889 0.444 CB 1.146 7 residues pruned to eliminate duplicates Z: 11 4.103 1.533 0.315 0.410 0.800 0.400 CB 0.884 5 residues pruned to eliminate duplicates Z: 7 4.240 1.706 0.491 0.625 0.667 0.333 CB 0.908 Z: 6 3.691 1.685 0.819 0.295 0.600 0.400 CB 1.129 Z: 8 4.016 1.660 0.478 0.350 0.714 0.286 CB 1.019 14 residues pruned to eliminate duplicates Z: 9 4.695 1.654 0.129 0.223 1.000 0.500 CB 1.230 Z: 7 6.116 1.445 0.717 0.758 0.667 0.500 CB 1.199 5 residues pruned to eliminate duplicates Z: 8 6.402 1.971 0.294 0.220 0.857 0.571 CB 1.538 Z: 6 2.032 1.772 -0.048 0.509 0.800 0.400 CB 0.667 Z: 11 14.614 1.937 0.637 0.841 0.900 0.700 CB 1.207 11 residues pruned to eliminate duplicates 7 1.912 1.286 0.061 0.331 0.667 0.500 CB 1.033 ? Z: 12 3.588 1.539 0.230 0.181 0.636 0.364 N 1.318 6 1.094 1.835 -0.197 0.204 0.600 0.600 CB 0.786 ? Z: 6 6.204 1.835 0.203 0.826 1.000 0.800 CB 0.948 7 residues pruned to eliminate duplicates Z: 9 3.706 1.620 0.182 0.456 0.875 0.500 CB 0.818 Z: 10 4.760 1.844 -0.004 0.369 0.778 0.444 CB 1.279 5 residues pruned to eliminate duplicates Z: 9 13.021 1.878 0.597 0.679 1.000 0.750 CB 1.302 9 residues pruned to eliminate duplicates Z: 8 8.502 1.869 0.727 0.355 0.857 0.571 CB 1.359 Z: 10 6.799 1.606 0.715 0.256 0.778 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 7 4.499 2.093 -0.018 0.520 0.833 0.500 CB 1.051 Z: 6 5.556 1.430 1.069 0.318 0.800 0.400 CB 1.283 Z: 9 6.159 1.835 0.314 0.423 0.875 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 13 3.682 1.317 0.346 0.260 0.750 0.667 CB 1.053 Z: 19 7.699 1.783 0.249 0.299 0.833 0.556 CB 1.225 19 residues pruned to eliminate duplicates Z: 9 9.237 1.915 0.234 0.764 1.000 0.750 CB 1.093 12 residues pruned to eliminate duplicates Z: 6 3.038 1.318 0.332 0.702 1.000 0.600 CB 0.644 Z: 7 3.063 1.696 -0.092 0.535 0.833 0.500 CB 0.941 Z: 7 2.051 1.435 0.042 0.116 0.833 0.500 CB 1.091 Z: 8 5.502 1.908 -0.183 0.629 1.000 0.571 CB 1.181 Z: 8 6.797 1.669 0.374 0.634 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 6 9.134 1.966 0.613 0.814 1.000 0.800 CB 0.981 6 residues pruned to eliminate duplicates 6 1.517 1.368 0.268 0.279 0.600 0.600 CB 0.837 ? Z: 7 4.719 1.728 0.028 0.656 1.000 0.833 CB 0.938 Z: 6 2.584 1.948 0.082 0.267 0.600 0.400 O 1.191 Z: 8 5.101 1.830 0.392 0.240 0.857 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 9 6.123 1.800 0.173 0.639 0.875 0.625 CB 1.029 9 residues pruned to eliminate duplicates Z: 10 5.606 1.880 0.287 0.222 0.778 0.333 CB 1.374 10 residues pruned to eliminate duplicates Z: 7 4.356 1.459 0.175 0.673 0.833 0.667 CB 1.061 Z: 6 6.546 1.883 0.315 0.756 1.000 0.800 CB 0.941 Z: 6 2.874 1.299 0.045 0.577 0.800 0.400 O 1.099 Z: 17 6.067 1.550 0.529 0.372 0.625 0.188 CB 1.174 Z: 6 6.627 1.697 0.620 0.542 0.800 0.400 N 1.294 Z: 6 5.155 1.879 -0.069 0.650 1.000 0.800 CB 1.146 7 residues pruned to eliminate duplicates Z: 14 3.533 1.592 0.537 0.111 0.692 0.385 CB 0.946 Z: 6 8.105 1.457 1.134 0.802 0.800 0.800 N 1.120 6 residues pruned to eliminate duplicates Z: 8 2.800 1.542 0.078 0.374 0.714 0.429 CB 1.019 Z: 8 5.100 2.065 0.082 0.504 0.857 0.571 CB 1.003 8 residues pruned to eliminate duplicates Z: 9 7.570 1.698 0.733 0.398 1.000 0.625 CB 1.013 9 residues pruned to eliminate duplicates Z: 7 2.419 1.499 0.013 0.344 0.667 0.500 N 1.156 Z: 7 11.478 2.255 0.396 0.832 1.000 1.000 CB 1.117 7 residues pruned to eliminate duplicates 9 1.791 1.273 0.567 0.216 0.750 0.500 CB 0.591 ? Z: 13 6.296 1.714 0.291 0.383 0.833 0.417 CB 1.117 18 residues pruned to eliminate duplicates Z: 6 5.976 1.486 0.841 0.373 1.000 0.400 O 1.119 Z: 11 3.758 1.750 0.220 0.542 0.600 0.400 CB 0.891 11 residues pruned to eliminate duplicates Z: 7 5.487 1.732 0.022 0.618 1.000 0.833 CB 1.133 8 residues pruned to eliminate duplicates Z: 6 3.723 1.738 0.028 0.406 0.800 0.800 N 1.286 Z: 18 6.295 1.636 0.317 0.171 0.765 0.353 N 1.381 18 residues pruned to eliminate duplicates 6 0.917 1.189 0.805 0.378 0.800 0.200 CB 0.272 ? Z: 6 2.547 1.356 0.252 0.418 0.800 0.800 O 0.913 Z: 10 4.968 1.527 0.170 0.360 0.889 0.222 CB 1.213 7 residues pruned to eliminate duplicates Z: 9 5.469 1.690 0.629 0.376 0.625 0.250 CB 1.283 7 1.064 1.389 -0.093 0.242 0.500 0.333 CB 0.929 ? Z: 7 3.722 1.635 0.489 0.230 0.667 0.333 N 1.283 Z: 6 3.406 1.424 0.961 0.782 0.800 0.800 CB 0.532 Z: 16 6.832 1.862 0.115 0.305 0.800 0.467 CB 1.319 16 residues pruned to eliminate duplicates Z: 11 4.687 1.894 -0.111 0.381 0.700 0.400 N 1.427 11 residues pruned to eliminate duplicates Z: 7 6.124 1.793 0.038 0.493 1.000 0.667 CB 1.352 Z: 10 7.204 1.679 0.334 0.508 0.889 0.444 CB 1.197 Z: 11 8.992 1.854 0.342 0.697 1.000 0.700 CB 0.954 11 residues pruned to eliminate duplicates 6 1.511 1.261 0.294 0.308 0.600 0.400 CB 0.854 ? 6 0.761 1.331 -0.035 0.333 0.600 0.400 N 0.530 ? Z: 6 5.104 1.799 0.324 0.481 0.800 0.600 CB 1.222 Z: 12 5.207 1.605 0.216 0.390 0.818 0.455 N 1.105 12 residues pruned to eliminate duplicates Z: 7 6.474 1.505 0.346 0.512 1.000 0.333 N 1.289 Z: 9 4.003 1.430 0.492 0.575 0.875 0.375 N 0.706 Z: 12 3.007 1.203 0.689 0.252 0.818 0.545 CB 0.725 Z: 8 3.656 1.771 -0.075 0.483 0.857 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 6.237 1.551 0.363 0.465 0.857 0.571 C 1.348 Z: 7 3.011 1.255 0.433 0.247 0.833 0.667 CA 1.098 Z: 6 3.844 1.877 0.529 0.370 0.800 0.600 CB 0.861 Z: 7 2.314 1.595 0.169 0.292 0.667 0.500 N 0.959 Z: 6 2.646 1.522 0.237 0.365 0.600 0.600 N 1.212 6 residues pruned to eliminate duplicates Z: 7 5.232 1.686 1.003 0.371 0.833 0.167 CB 0.872 3 residues pruned to eliminate duplicates Z: 7 5.024 1.724 0.246 0.467 0.833 0.500 CB 1.186 13 residues pruned to eliminate duplicates Z: 7 5.754 1.665 0.417 0.614 0.833 0.333 N 1.073 Z: 6 3.336 1.425 0.369 0.491 0.800 0.600 N 0.965 Z: 6 5.637 2.058 0.272 0.612 1.000 0.800 CB 0.866 5 residues pruned to eliminate duplicates 7 1.955 1.581 0.290 0.167 0.500 0.333 O 1.173 ? Z: 9 3.084 1.611 0.719 0.162 0.500 0.250 CB 1.190 10 residues pruned to eliminate duplicates Z: 8 3.123 1.596 0.133 0.317 0.714 0.286 N 1.119 Z: 11 4.558 1.311 0.310 0.429 0.900 0.500 CB 1.005 Z: 9 4.896 1.842 0.379 0.302 0.625 0.375 CB 1.360 9 residues pruned to eliminate duplicates 8 1.698 0.914 0.605 0.361 0.714 0.571 N 0.712 ? Z: 8 7.038 1.585 0.684 0.526 0.714 0.571 CA 1.360 8 residues pruned to eliminate duplicates Z: 15 8.863 1.920 0.185 0.297 0.857 0.286 CB 1.523 14 residues pruned to eliminate duplicates Z: 6 4.566 1.150 0.649 0.785 1.000 0.800 CB 0.838 Z: 13 5.234 1.576 0.297 0.466 0.667 0.500 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 2.866 1.402 0.512 0.342 0.833 0.333 CB 0.786 Z: 6 2.400 1.849 0.219 0.203 0.600 0.400 CB 1.128 Z: 8 7.383 1.740 0.488 0.763 1.000 0.857 CB 0.854 Z: 8 3.227 1.316 1.026 0.590 0.714 0.429 CB 0.587 Z: 13 8.384 1.739 0.683 0.494 0.750 0.417 CB 1.109 13 residues pruned to eliminate duplicates Z: 8 2.589 1.520 0.153 0.488 0.857 0.429 CB 0.660 Z: 8 3.405 1.491 0.377 0.506 0.571 0.429 N 1.090 7 residues pruned to eliminate duplicates Z: 14 10.168 1.847 0.542 0.530 0.769 0.462 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 5.361 1.688 0.381 0.418 0.833 0.500 CB 1.227 Z: 7 2.551 1.725 -0.214 0.488 0.833 0.500 N 0.933 Z: 6 4.092 1.399 0.580 0.414 1.000 0.400 CB 0.906 Z: 15 5.144 1.623 0.178 0.277 0.857 0.429 CB 1.079 21 residues pruned to eliminate duplicates Z: 10 4.046 1.560 0.199 0.163 0.778 0.556 N 1.400 10 residues pruned to eliminate duplicates Z: 11 5.758 1.498 0.597 0.246 0.800 0.600 CB 1.275 8 1.612 1.262 0.429 0.083 0.571 0.143 CB 1.015 ? Z: 10 3.656 1.606 0.220 0.283 0.667 0.222 CB 1.192 Z: 7 2.203 1.615 0.331 0.321 0.500 0.333 CB 1.019 Z: 7 2.702 1.620 0.070 0.247 0.667 0.667 CB 1.278 Z: 6 2.660 1.289 0.858 0.302 0.600 0.600 N 1.032 Z: 8 5.917 1.715 0.235 0.510 0.714 0.571 CB 1.464 Z: 6 3.944 1.548 0.884 0.427 0.600 0.200 N 1.088 Z: 8 3.117 1.546 0.734 0.228 0.571 0.286 CB 1.056 Z: 9 5.983 1.816 0.595 0.571 0.750 0.750 CB 0.909 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.244 1.584 0.580 0.353 0.800 0.400 N 0.849 5 residues pruned to eliminate duplicates Z: 6 6.154 1.682 0.484 0.450 1.000 0.600 CB 1.161 7 residues pruned to eliminate duplicates Z: 8 11.264 2.027 0.458 0.830 0.857 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 9 8.025 1.906 0.189 0.808 0.875 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 11.137 2.142 0.387 0.821 1.000 0.500 CB 1.159 12 residues pruned to eliminate duplicates Z: 6 9.480 2.188 0.447 0.801 1.000 0.800 CB 1.029 6 residues pruned to eliminate duplicates Z: 7 12.126 2.243 0.266 0.778 1.000 0.667 CB 1.364 7 residues pruned to eliminate duplicates Z: 9 11.307 2.118 0.669 0.666 0.875 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 14 10.408 1.825 0.289 0.521 0.923 0.462 CB 1.302 8 residues pruned to eliminate duplicates Z: 8 3.401 1.435 0.407 0.430 0.571 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 9 6.080 1.645 0.172 0.500 0.875 0.750 CB 1.274 10 residues pruned to eliminate duplicates Z: 6 6.742 1.691 0.474 0.750 0.800 0.600 CB 1.209 6 residues pruned to eliminate duplicates Z: 7 9.520 1.558 0.796 0.835 1.000 0.667 N 1.041 7 residues pruned to eliminate duplicates Z: 6 14.349 1.734 1.040 0.823 1.000 0.600 N 1.371 6 residues pruned to eliminate duplicates Z: 8 5.352 1.412 0.269 0.384 1.000 0.714 CA 1.276 8 residues pruned to eliminate duplicates Z: 20 8.418 1.882 0.190 0.239 0.789 0.421 N 1.479 20 residues pruned to eliminate duplicates Z: 18 6.717 1.922 0.274 0.200 0.647 0.176 N 1.469 16 residues pruned to eliminate duplicates Z: 6 3.715 1.879 -0.005 0.486 0.800 0.200 N 1.126 6 residues pruned to eliminate duplicates Z: 10 7.949 1.984 -0.009 0.415 0.889 0.333 N 1.656 10 residues pruned to eliminate duplicates Z: 10 5.771 2.061 -0.011 0.323 0.778 0.333 CB 1.475 10 residues pruned to eliminate duplicates Z: 15 8.014 1.965 0.091 0.304 0.786 0.357 CB 1.581 15 residues pruned to eliminate duplicates Z: 18 8.030 1.837 0.213 0.252 0.882 0.412 CB 1.317 18 residues pruned to eliminate duplicates Z: 16 3.888 1.698 0.257 0.168 0.533 0.200 N 1.319 16 residues pruned to eliminate duplicates Z: 8 5.358 1.792 0.164 0.435 0.857 0.429 N 1.211 Z: 6 2.768 1.241 0.577 0.427 0.800 0.400 O 0.852 6 residues pruned to eliminate duplicates Z: 6 4.142 2.036 0.572 0.100 0.600 0.400 N 1.608 6 residues pruned to eliminate duplicates Z: 6 4.502 1.810 0.422 0.256 0.800 0.800 N 1.292 6 residues pruned to eliminate duplicates Z: 10 15.495 2.016 0.333 0.822 0.889 0.778 CB 1.636 10 residues pruned to eliminate duplicates Z: 9 15.412 2.181 0.292 0.834 0.875 0.875 CB 1.656 9 residues pruned to eliminate duplicates Z: 11 11.800 2.115 0.495 0.706 0.700 0.500 CB 1.398 11 residues pruned to eliminate duplicates Z: 12 9.058 2.097 0.193 0.558 0.727 0.545 CB 1.419 12 residues pruned to eliminate duplicates Z: 11 12.681 2.200 0.514 0.635 0.800 0.700 CB 1.326 11 residues pruned to eliminate duplicates Z: 11 14.678 2.146 0.391 0.604 0.900 0.700 CB 1.564 18 residues pruned to eliminate duplicates Z: 10 18.474 2.148 0.457 0.831 1.000 0.667 CB 1.479 11 residues pruned to eliminate duplicates Z: 10 11.904 2.186 0.322 0.763 0.778 0.667 CB 1.398 10 residues pruned to eliminate duplicates Z: 11 5.472 1.982 -0.068 0.460 0.800 0.300 CB 1.220 11 residues pruned to eliminate duplicates Z: 22 12.357 2.008 0.136 0.511 0.952 0.476 CB 1.228 28 residues pruned to eliminate duplicates Z: 7 7.059 1.928 0.440 0.394 0.833 0.167 CB 1.392 7 residues pruned to eliminate duplicates Z: 6 10.937 2.240 0.020 0.715 1.000 0.600 CB 1.762 Z: 6 5.469 1.736 0.654 0.248 1.000 0.800 CA 1.139 Z: 6 2.478 1.478 0.146 0.382 0.800 0.400 O 0.927 Z: 10 12.852 2.103 0.096 0.763 1.000 0.778 O 1.471 8 residues pruned to eliminate duplicates Z: 14 13.962 1.984 0.357 0.705 1.000 0.923 CB 1.194 12 residues pruned to eliminate duplicates Z: 12 19.631 1.932 0.602 0.777 1.000 0.818 O 1.497 12 residues pruned to eliminate duplicates Z: 10 12.803 2.047 0.221 0.835 1.000 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 12 9.823 1.934 0.068 0.711 0.909 0.727 CB 1.303 12 residues pruned to eliminate duplicates Z: 18 11.414 1.992 0.159 0.526 0.882 0.647 CB 1.323 14 residues pruned to eliminate duplicates Z: 11 12.634 2.006 0.288 0.864 0.900 0.900 CB 1.260 11 residues pruned to eliminate duplicates Z: 18 8.991 1.978 0.218 0.448 0.824 0.471 CB 1.160 18 residues pruned to eliminate duplicates Z: 14 10.613 1.839 0.319 0.603 0.846 0.538 CB 1.300 14 residues pruned to eliminate duplicates Z: 16 9.405 1.934 0.378 0.506 0.867 0.667 CB 1.045 16 residues pruned to eliminate duplicates Z: 10 12.847 1.939 0.256 0.815 1.000 0.889 CB 1.338 10 residues pruned to eliminate duplicates Z: 9 4.747 1.876 -0.118 0.516 0.875 0.625 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 8.510 1.825 0.168 0.712 0.833 0.833 O 1.615 7 residues pruned to eliminate duplicates Z: 7 7.266 1.615 0.412 0.587 0.833 0.833 O 1.437 7 residues pruned to eliminate duplicates Z: 9 4.641 1.562 0.284 0.613 0.875 0.875 CB 0.840 9 residues pruned to eliminate duplicates Z: 8 8.716 1.648 0.436 0.762 0.857 0.714 CA 1.287 8 residues pruned to eliminate duplicates Z: 9 5.464 1.483 0.260 0.651 0.875 0.625 N 1.026 Z: 7 8.813 1.512 0.600 0.792 1.000 0.667 N 1.150 9 residues pruned to eliminate duplicates Z: 7 6.443 1.539 0.458 0.636 0.833 0.167 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 8.345 1.543 0.693 0.753 1.000 0.167 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 3.096 1.580 0.438 0.136 0.833 0.167 CB 1.049 Z: 8 8.562 1.511 0.807 0.670 0.857 0.286 CB 1.181 15 residues pruned to eliminate duplicates Z: 9 8.346 1.817 0.557 0.613 0.750 0.625 CB 1.249 10 residues pruned to eliminate duplicates Z: 8 13.346 1.887 0.729 0.801 1.000 0.714 CB 1.188 9 residues pruned to eliminate duplicates Z: 8 12.784 1.893 0.552 0.763 1.000 0.571 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 6.905 1.866 0.361 0.720 1.000 0.833 CB 0.909 7 residues pruned to eliminate duplicates Z: 7 11.124 1.825 0.692 0.554 1.000 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 9 10.010 1.870 0.187 0.840 1.000 0.750 CB 1.190 9 residues pruned to eliminate duplicates Z: 6 3.619 2.011 -0.151 0.337 0.800 0.400 N 1.415 Z: 8 2.447 1.411 -0.269 0.361 1.000 0.571 N 1.041 6 residues pruned to eliminate duplicates Z: 10 12.145 1.951 0.578 0.650 0.889 0.667 CB 1.287 9 residues pruned to eliminate duplicates Z: 9 17.303 2.114 0.725 0.697 0.875 0.875 CB 1.601 10 residues pruned to eliminate duplicates Z: 10 13.406 2.042 0.743 0.693 0.889 0.556 CB 1.184 9 residues pruned to eliminate duplicates Z: 9 15.765 2.032 0.706 0.769 1.000 0.625 CB 1.267 10 residues pruned to eliminate duplicates Z: 11 14.696 1.825 0.918 0.768 0.900 0.600 N 1.164 11 residues pruned to eliminate duplicates Z: 11 10.777 1.882 0.522 0.595 0.800 0.600 CB 1.358 11 residues pruned to eliminate duplicates Z: 12 8.029 1.895 0.592 0.289 0.727 0.364 N 1.398 12 residues pruned to eliminate duplicates Z: 10 7.885 1.941 0.601 0.510 0.778 0.444 CB 1.076 10 residues pruned to eliminate duplicates Z: 7 3.060 1.823 0.033 0.539 0.833 0.167 CB 0.766 7 residues pruned to eliminate duplicates Z: 6 3.435 1.835 -0.040 0.663 1.000 0.800 CB 0.751 6 residues pruned to eliminate duplicates Z: 8 3.233 1.829 0.063 0.526 0.714 0.429 CB 0.857 8 residues pruned to eliminate duplicates Z: 6 4.801 1.836 0.144 0.598 1.000 0.600 CB 0.931 Z: 8 5.126 1.803 0.389 0.441 0.857 0.429 CB 0.960 7 residues pruned to eliminate duplicates Z: 8 4.694 1.758 0.384 0.386 0.857 0.429 CB 0.960 8 residues pruned to eliminate duplicates Z: 8 4.533 1.561 0.571 0.543 0.857 0.286 CB 0.782 8 residues pruned to eliminate duplicates Z: 7 5.184 1.514 0.177 0.775 0.833 0.667 N 1.118 7 residues pruned to eliminate duplicates Z: 7 7.067 1.632 0.827 0.698 0.667 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 6.515 1.521 0.823 0.636 0.714 0.571 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 4.967 2.033 0.008 0.524 0.714 0.429 CB 1.252 12 residues pruned to eliminate duplicates Z: 6 2.579 1.917 0.142 0.314 0.600 0.200 CB 1.079 6 residues pruned to eliminate duplicates Z: 10 6.986 1.888 0.193 0.403 0.889 0.444 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 5.103 1.690 0.368 0.375 0.667 0.333 CB 1.092 13 residues pruned to eliminate duplicates Z: 13 5.603 1.803 0.310 0.392 0.667 0.250 CB 1.151 Z: 6 2.306 1.276 0.818 0.234 0.600 0.000 O 1.009 6 residues pruned to eliminate duplicates Z: 12 7.883 1.983 0.298 0.482 0.727 0.273 CB 1.292 25 residues pruned to eliminate duplicates Z: 15 10.667 1.961 0.536 0.451 0.857 0.429 CB 1.161 Z: 9 12.196 1.814 0.465 0.865 1.000 0.750 CB 1.189 9 residues pruned to eliminate duplicates Z: 17 8.857 1.924 0.403 0.579 0.688 0.438 CB 1.107 30 residues pruned to eliminate duplicates Z: 9 7.801 1.844 0.127 0.740 0.875 0.375 CB 1.224 9 residues pruned to eliminate duplicates Z: 11 11.619 1.667 0.754 0.621 1.000 0.300 CB 1.121 11 residues pruned to eliminate duplicates Z: 10 8.398 1.819 0.581 0.606 1.000 0.556 CB 0.880 10 residues pruned to eliminate duplicates Z: 9 4.015 2.158 0.163 0.214 0.625 0.250 CB 1.268 Z: 7 2.545 1.677 0.150 0.434 0.833 0.667 CB 0.692 7 residues pruned to eliminate duplicates Z: 11 5.492 1.969 0.110 0.251 0.800 0.400 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 3.280 1.379 0.181 0.361 1.000 0.200 N 1.046 6 residues pruned to eliminate duplicates Z: 6 4.608 1.689 0.476 0.697 0.600 0.600 CB 1.150 6 residues pruned to eliminate duplicates Z: 9 13.999 1.981 0.580 0.806 1.000 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 9 10.072 1.877 0.490 0.691 0.875 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 16 8.945 1.860 0.377 0.632 0.867 0.533 CB 0.919 15 residues pruned to eliminate duplicates Z: 9 10.314 1.945 0.567 0.755 0.875 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 19 11.808 1.872 0.589 0.622 0.944 0.667 CB 0.883 19 residues pruned to eliminate duplicates Z: 18 12.853 1.871 0.594 0.603 0.882 0.588 CB 1.073 19 residues pruned to eliminate duplicates Z: 9 15.689 2.000 0.659 0.850 1.000 0.875 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 13.531 1.922 0.637 0.832 0.889 0.778 CB 1.211 10 residues pruned to eliminate duplicates Z: 12 14.335 1.916 0.601 0.776 1.000 0.818 CB 1.105 12 residues pruned to eliminate duplicates Z: 14 12.545 1.832 0.592 0.720 0.923 0.692 CB 1.060 13 residues pruned to eliminate duplicates Z: 6 2.807 1.342 0.439 0.478 0.600 0.000 N 1.107 Z: 6 3.452 1.717 0.361 0.266 0.800 0.200 CB 1.079 5 residues pruned to eliminate duplicates Z: 9 8.404 1.777 0.435 0.428 0.875 0.500 CB 1.436 10 residues pruned to eliminate duplicates Z: 6 2.561 1.788 0.127 0.553 0.600 0.600 O 0.900 6 residues pruned to eliminate duplicates Z: 15 8.173 1.962 0.434 0.308 0.714 0.286 CB 1.345 15 residues pruned to eliminate duplicates Z: 9 6.055 1.878 0.231 0.520 0.750 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 14 9.934 1.972 0.648 0.327 0.769 0.385 CB 1.333 15 residues pruned to eliminate duplicates Z: 10 5.820 1.925 0.101 0.417 0.667 0.333 N 1.497 10 residues pruned to eliminate duplicates Z: 11 5.694 1.998 0.293 0.274 0.700 0.300 CB 1.286 11 residues pruned to eliminate duplicates Z: 16 6.791 1.547 0.141 0.362 0.867 0.400 CB 1.329 8 residues pruned to eliminate duplicates Z: 6 4.842 1.780 0.032 0.599 0.800 0.400 N 1.341 6 residues pruned to eliminate duplicates Z: 11 7.638 1.558 0.392 0.376 1.000 0.200 CB 1.271 11 residues pruned to eliminate duplicates Z: 7 7.123 1.627 0.323 0.697 1.000 0.500 CB 1.128 7 residues pruned to eliminate duplicates Z: 11 7.382 1.686 0.206 0.578 0.900 0.600 CB 1.183 19 residues pruned to eliminate duplicates Z: 9 6.624 1.559 0.252 0.516 1.000 0.500 CB 1.181 9 residues pruned to eliminate duplicates Z: 13 9.475 1.885 0.190 0.541 1.000 0.667 CB 1.170 18 residues pruned to eliminate duplicates Z: 6 3.082 1.811 -0.139 0.507 1.000 0.600 CB 0.879 6 residues pruned to eliminate duplicates Z: 6 6.562 2.017 0.130 0.364 1.000 0.600 CB 1.489 6 residues pruned to eliminate duplicates Z: 9 4.363 1.728 0.320 0.245 0.750 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 12 8.228 1.891 0.168 0.389 1.000 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 7 5.335 1.918 0.322 0.398 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 8 6.337 1.635 0.599 0.473 0.714 0.429 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 8.170 1.541 0.323 0.746 1.000 0.667 N 1.072 9 residues pruned to eliminate duplicates Z: 10 5.992 1.546 0.394 0.661 0.778 0.444 CB 1.026 10 residues pruned to eliminate duplicates Z: 12 4.963 1.651 0.458 0.458 0.727 0.364 CB 0.892 14 residues pruned to eliminate duplicates Z: 6 3.319 1.693 0.267 0.700 0.800 0.600 CB 0.721 6 residues pruned to eliminate duplicates Z: 10 3.246 1.725 -0.127 0.373 0.778 0.444 CB 1.058 10 residues pruned to eliminate duplicates Z: 8 2.856 1.723 0.035 0.487 0.714 0.143 CB 0.859 8 residues pruned to eliminate duplicates Z: 12 3.226 1.978 0.028 0.091 0.727 0.182 CB 1.114 12 residues pruned to eliminate duplicates Z: 14 4.153 2.023 0.147 0.133 0.769 0.308 CB 1.020 14 residues pruned to eliminate duplicates Z: 15 5.464 1.929 0.285 0.193 0.857 0.143 CB 0.991 15 residues pruned to eliminate duplicates Z: 16 4.163 1.870 0.122 0.186 0.667 0.200 CB 1.119 16 residues pruned to eliminate duplicates Z: 19 8.994 2.053 0.196 0.190 0.889 0.444 N 1.408 27 residues pruned to eliminate duplicates Z: 6 6.220 1.975 0.297 0.363 0.800 0.400 CB 1.572 6 residues pruned to eliminate duplicates Z: 19 6.953 2.046 0.109 0.225 0.722 0.333 CB 1.380 19 residues pruned to eliminate duplicates Z: 19 8.184 2.011 0.416 0.273 0.667 0.222 CB 1.314 19 residues pruned to eliminate duplicates Z: 9 10.298 2.252 0.334 0.287 0.875 0.375 CB 1.759 8 residues pruned to eliminate duplicates Z: 8 4.167 1.684 0.308 0.324 0.714 0.000 CB 1.215 8 residues pruned to eliminate duplicates Z: 22 8.611 1.967 0.220 0.300 0.762 0.429 CB 1.284 22 residues pruned to eliminate duplicates Z: 14 7.413 2.165 0.263 0.256 0.692 0.308 CB 1.435 14 residues pruned to eliminate duplicates Z: 13 9.499 2.162 0.411 0.254 0.833 0.333 CB 1.431 13 residues pruned to eliminate duplicates Z: 6 4.776 1.817 0.381 0.368 1.000 0.200 O 0.981 Z: 6 4.839 1.774 0.438 0.512 0.800 0.200 O 1.048 5 residues pruned to eliminate duplicates Z: 7 6.108 1.705 0.480 0.530 0.833 0.667 O 1.151 7 residues pruned to eliminate duplicates Z: 7 5.451 1.903 0.379 0.421 0.667 0.500 CB 1.381 7 residues pruned to eliminate duplicates Z: 6 6.516 1.687 0.370 0.445 1.000 1.000 N 1.334 5 residues pruned to eliminate duplicates Z: 16 11.443 1.681 0.514 0.532 0.800 0.667 CB 1.406 12 residues pruned to eliminate duplicates Z: 10 15.077 1.914 0.669 0.651 0.889 0.667 CB 1.538 12 residues pruned to eliminate duplicates Z: 13 9.682 1.588 0.539 0.643 0.750 0.667 N 1.334 13 residues pruned to eliminate duplicates Z: 9 10.529 1.846 0.572 0.586 0.750 0.625 O 1.575 9 residues pruned to eliminate duplicates Z: 12 9.579 1.841 0.411 0.462 0.818 0.364 CB 1.412 12 residues pruned to eliminate duplicates Z: 12 12.681 1.793 0.777 0.498 0.909 0.364 CB 1.322 12 residues pruned to eliminate duplicates Z: 12 13.928 1.821 0.500 0.764 0.909 0.545 CB 1.338 14 residues pruned to eliminate duplicates Z: 12 10.877 1.682 0.397 0.791 0.818 0.545 O 1.321 12 residues pruned to eliminate duplicates Z: 11 13.052 1.873 0.540 0.749 0.800 0.500 CB 1.432 11 residues pruned to eliminate duplicates Z: 7 6.103 1.640 0.372 0.695 0.833 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 7 8.671 1.871 0.376 0.683 1.000 0.500 CB 1.162 6 residues pruned to eliminate duplicates Z: 9 7.287 1.698 0.315 0.726 1.000 0.250 CB 0.941 8 residues pruned to eliminate duplicates Z: 6 6.489 1.873 0.244 0.806 1.000 0.600 CB 0.954 6 residues pruned to eliminate duplicates Z: 11 4.593 1.714 0.422 0.443 0.800 0.200 CB 0.790 11 residues pruned to eliminate duplicates 6 1.587 1.756 0.447 0.353 0.600 0.400 CB 0.546 ? Z: 10 4.755 1.804 0.304 0.495 0.778 0.444 CB 0.870 Z: 10 11.164 1.607 0.787 0.731 0.778 0.556 CB 1.353 7 residues pruned to eliminate duplicates Z: 7 7.054 1.687 0.870 0.791 0.667 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 8 9.029 1.717 0.626 0.612 0.857 0.286 N 1.283 8 residues pruned to eliminate duplicates Z: 8 11.995 1.720 0.540 0.861 1.000 0.429 N 1.258 8 residues pruned to eliminate duplicates Z: 7 8.629 1.605 0.825 0.758 0.833 0.167 CB 1.147 7 residues pruned to eliminate duplicates Z: 6 10.231 1.733 0.523 0.793 1.000 0.400 CB 1.341 6 residues pruned to eliminate duplicates Z: 22 5.014 1.790 0.298 0.165 0.762 0.476 CB 0.929 Z: 17 12.037 1.869 0.460 0.651 0.875 0.500 CB 1.095 25 residues pruned to eliminate duplicates Z: 14 7.381 1.857 0.284 0.624 0.923 0.615 CB 0.828 14 residues pruned to eliminate duplicates Z: 16 10.836 1.954 0.296 0.389 0.867 0.467 CB 1.434 16 residues pruned to eliminate duplicates Z: 14 7.177 1.923 0.292 0.401 0.846 0.308 CB 1.051 14 residues pruned to eliminate duplicates Z: 13 7.962 1.888 0.627 0.395 0.750 0.333 CB 1.114 13 residues pruned to eliminate duplicates Z: 13 12.807 1.977 0.557 0.466 0.917 0.333 N 1.356 13 residues pruned to eliminate duplicates Z: 13 9.591 1.894 0.367 0.520 0.917 0.417 CB 1.144 13 residues pruned to eliminate duplicates Z: 25 11.781 1.828 0.531 0.350 0.875 0.417 CB 1.156 27 residues pruned to eliminate duplicates Z: 13 10.551 1.827 0.474 0.683 0.833 0.583 CB 1.147 12 residues pruned to eliminate duplicates Z: 13 9.808 1.696 0.489 0.675 0.917 0.667 CB 1.040 13 residues pruned to eliminate duplicates Z: 14 11.485 2.016 0.285 0.594 0.923 0.692 CB 1.218 14 residues pruned to eliminate duplicates Z: 20 7.559 1.738 0.538 0.370 0.789 0.368 CB 0.944 20 residues pruned to eliminate duplicates Z: 8 4.701 1.563 0.515 0.404 1.000 0.000 CB 0.830 8 residues pruned to eliminate duplicates Z: 7 3.207 1.578 0.630 0.450 0.667 0.167 CB 0.804 Z: 10 8.136 1.447 0.521 0.685 1.000 0.333 CB 1.040 13 residues pruned to eliminate duplicates Z: 7 10.760 1.713 0.780 0.614 1.000 0.333 CB 1.293 7 residues pruned to eliminate duplicates Z: 7 10.489 1.698 0.627 0.582 1.000 0.667 CB 1.433 7 residues pruned to eliminate duplicates Z: 9 7.378 1.638 0.583 0.517 0.750 0.250 N 1.320 9 residues pruned to eliminate duplicates Z: 8 9.030 1.801 0.502 0.600 0.857 0.571 N 1.338 8 residues pruned to eliminate duplicates Z: 8 12.264 1.729 0.881 0.767 1.000 0.286 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 10.699 1.698 0.572 0.828 1.000 0.286 CB 1.140 8 residues pruned to eliminate duplicates Z: 8 9.297 1.821 0.678 0.438 0.857 0.286 CB 1.431 8 residues pruned to eliminate duplicates Z: 11 6.874 1.652 0.418 0.579 0.800 0.500 CB 1.075 11 residues pruned to eliminate duplicates Z: 7 10.400 1.802 0.676 0.786 0.833 0.333 N 1.312 8 residues pruned to eliminate duplicates Z: 8 8.764 1.715 0.616 0.794 0.857 0.286 CB 1.077 7 residues pruned to eliminate duplicates Z: 12 12.367 1.610 0.748 0.658 0.909 0.727 CB 1.259 9 residues pruned to eliminate duplicates Z: 12 12.690 1.618 0.716 0.633 0.909 0.727 CB 1.338 12 residues pruned to eliminate duplicates 364 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 11 E: 6 F: 6 G: 10 H: 9 I: 7 J: 13 K: 6 L: 6 M: 18 N: 6 O: 22 P: 6 Q: 8 R: 7 S: 8 T: 9 U: 8 V: 15 W: 16 X: 13 Y: 19 Z: 24 Z: 7 Z: 12 Z: 8 Z: 13 Z: 26 Z: 10 Z: 12 CC for partial structure against native data = 12.41 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.486, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.581, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4345 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 933 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.705 2.177 -0.025 0.451 0.833 0.667 CB 1.384 B: 7 3.352 1.852 -0.187 0.608 0.833 0.667 CB 0.984 C: 11 11.291 1.979 0.251 0.806 1.000 0.800 CB 1.104 D: 9 9.589 1.914 0.615 0.714 0.750 0.625 CB 1.204 E: 9 3.621 1.739 0.124 0.577 0.625 0.500 CB 0.972 F: 11 12.251 1.907 0.406 0.720 0.800 0.600 CB 1.481 G: 14 6.246 1.807 0.385 0.417 0.769 0.462 CB 0.981 H: 6 4.434 1.963 0.211 0.406 0.800 0.600 CB 1.152 I: 6 5.705 1.970 0.749 0.467 0.600 0.400 CB 1.277 J: 8 6.639 1.600 0.529 0.841 1.000 0.571 CB 0.765 8 residues pruned to eliminate duplicates K: 6 6.830 1.686 0.247 0.766 1.000 0.800 CB 1.147 L: 10 5.342 1.828 0.552 0.724 0.889 0.667 CB 0.577 10 residues pruned to eliminate duplicates M: 10 3.857 1.844 0.183 0.287 0.667 0.444 CB 1.124 10 residues pruned to eliminate duplicates N: 7 5.989 1.840 0.540 0.476 0.833 0.500 CB 1.061 O: 6 6.292 1.862 0.632 0.419 0.800 0.400 CB 1.260 P: 8 10.751 1.875 0.480 0.824 0.714 0.571 N 1.549 11 residues pruned to eliminate duplicates Q: 10 14.412 1.940 0.625 0.717 0.889 0.556 CB 1.409 R: 11 4.068 1.967 0.178 0.281 0.700 0.400 CB 1.015 S: 8 3.994 1.801 0.151 0.540 0.571 0.429 CB 1.225 T: 7 6.847 1.694 0.452 0.860 1.000 1.000 CB 0.836 U: 10 12.922 2.041 0.057 0.795 0.889 0.889 O 1.734 10 residues pruned to eliminate duplicates V: 7 13.760 1.826 0.783 0.790 1.000 0.833 O 1.338 7 residues pruned to eliminate duplicates W: 7 4.471 1.702 0.166 0.648 1.000 0.667 CB 0.801 6 residues pruned to eliminate duplicates X: 8 11.725 1.978 0.438 0.749 1.000 0.857 CB 1.248 Y: 8 5.943 1.681 0.698 0.722 0.714 0.571 CB 0.901 Z: 6 4.199 1.398 0.615 0.739 0.800 0.400 O 0.839 Z: 8 16.511 2.100 0.283 0.896 1.000 0.857 O 1.659 8 residues pruned to eliminate duplicates Z: 6 7.415 2.099 -0.034 0.876 1.000 1.000 CB 1.188 Z: 6 3.488 1.909 0.338 0.738 0.600 0.400 CB 0.822 Z: 7 6.312 1.940 0.356 0.562 0.667 0.333 CB 1.384 Z: 7 4.309 1.938 0.170 0.420 0.833 0.333 CB 1.012 Z: 12 14.421 1.691 0.475 0.840 1.000 0.636 O 1.300 8 residues pruned to eliminate duplicates Z: 8 3.924 1.523 0.621 0.640 0.857 0.714 CB 0.615 Z: 7 5.003 1.653 0.386 0.373 1.000 0.500 N 1.021 6 residues pruned to eliminate duplicates Z: 6 4.515 1.802 0.657 0.398 0.600 0.200 N 1.256 Z: 8 9.446 1.869 0.441 0.893 1.000 0.714 CB 0.951 Z: 13 4.700 1.801 0.170 0.381 0.750 0.500 CB 0.975 13 residues pruned to eliminate duplicates Z: 7 6.526 2.076 0.003 0.630 0.833 0.500 CB 1.359 Z: 7 8.946 1.897 0.569 0.801 1.000 0.833 CB 0.943 7 residues pruned to eliminate duplicates Z: 7 6.232 1.883 0.338 0.382 1.000 0.500 CB 1.145 8 residues pruned to eliminate duplicates Z: 11 3.774 1.725 -0.014 0.370 0.700 0.300 CB 1.151 Z: 10 5.015 1.767 0.581 0.359 0.556 0.333 CB 1.254 7 residues pruned to eliminate duplicates Z: 9 4.167 1.363 0.458 0.573 0.875 0.625 CB 0.790 Z: 11 11.726 1.855 0.306 0.649 0.900 0.400 O 1.481 11 residues pruned to eliminate duplicates Z: 8 8.816 1.981 0.171 0.780 0.857 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 6 3.426 1.716 0.272 0.441 0.800 0.400 CB 0.933 Z: 7 4.261 1.642 0.445 0.617 0.833 0.333 CB 0.787 Z: 6 7.772 1.919 0.111 0.872 1.000 1.000 CB 1.188 6 residues pruned to eliminate duplicates Z: 6 4.789 1.820 0.269 0.407 0.800 0.600 CB 1.278 6 1.629 1.668 0.090 0.163 0.600 0.400 CB 1.007 ? Z: 8 3.344 1.841 0.137 0.592 1.000 0.571 CB 0.553 8 residues pruned to eliminate duplicates Z: 6 4.581 1.729 0.636 0.594 0.800 0.800 CB 0.828 Z: 14 5.038 1.890 -0.003 0.492 0.769 0.385 CB 0.972 14 residues pruned to eliminate duplicates Z: 9 4.273 1.723 0.139 0.412 0.625 0.375 N 1.350 10 residues pruned to eliminate duplicates Z: 7 2.422 1.479 -0.045 0.431 0.833 0.667 N 0.902 Z: 8 6.998 1.987 0.181 0.761 0.857 0.714 CB 1.042 9 residues pruned to eliminate duplicates Z: 9 6.794 1.751 0.584 0.314 0.750 0.250 CB 1.419 Z: 8 9.462 1.565 0.387 0.745 1.000 1.000 N 1.322 Z: 9 10.346 2.059 0.312 0.662 0.750 0.500 CB 1.553 9 residues pruned to eliminate duplicates Z: 10 13.806 1.966 0.677 0.664 0.778 0.667 N 1.543 10 residues pruned to eliminate duplicates Z: 12 11.869 2.020 0.302 0.807 0.818 0.818 CB 1.273 11 residues pruned to eliminate duplicates Z: 8 9.627 1.862 0.199 0.853 1.000 0.857 CB 1.204 8 residues pruned to eliminate duplicates Z: 11 9.503 2.003 0.504 0.739 0.900 0.700 CB 0.894 11 residues pruned to eliminate duplicates Z: 6 8.088 2.087 0.314 0.652 0.800 0.800 CB 1.431 7 residues pruned to eliminate duplicates Z: 10 8.083 1.786 0.336 0.472 0.889 0.667 CB 1.307 Z: 10 12.706 1.803 0.644 0.740 1.000 0.556 N 1.152 10 residues pruned to eliminate duplicates Z: 9 11.656 1.851 0.449 0.763 1.000 0.750 CB 1.217 8 residues pruned to eliminate duplicates Z: 9 11.293 1.937 0.725 0.807 0.875 0.375 N 1.046 9 residues pruned to eliminate duplicates Z: 12 10.056 1.770 0.403 0.501 0.909 0.455 CB 1.342 14 residues pruned to eliminate duplicates Z: 6 3.198 2.137 -0.042 0.587 0.600 0.600 CB 1.071 Z: 10 4.490 1.878 -0.145 0.435 0.889 0.667 CB 1.122 Z: 6 11.375 1.750 0.666 0.845 1.000 0.800 O 1.298 6 residues pruned to eliminate duplicates 6 1.891 1.498 0.416 0.408 0.600 0.400 CB 0.732 ? Z: 7 3.719 1.844 0.072 0.320 0.833 0.500 CB 1.125 Z: 7 3.929 1.688 -0.076 0.513 0.833 0.500 CB 1.218 Z: 10 5.929 1.857 0.387 0.518 0.889 0.667 CB 0.848 5 residues pruned to eliminate duplicates Z: 9 7.087 1.793 0.357 0.825 1.000 0.875 CB 0.777 8 residues pruned to eliminate duplicates Z: 8 8.787 2.014 0.402 0.744 1.000 0.714 CB 0.946 Z: 6 2.405 1.662 1.179 0.392 0.600 0.600 CB 0.555 Z: 7 4.557 1.695 0.597 0.347 0.667 0.333 N 1.217 Z: 9 3.322 1.569 0.556 0.231 0.625 0.500 CB 1.053 Z: 11 5.622 1.824 0.065 0.318 0.900 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 8 3.254 1.561 0.321 0.344 0.714 0.286 N 0.989 Z: 6 5.330 1.762 0.465 0.337 0.800 0.400 CB 1.380 Z: 7 10.876 1.948 0.450 0.568 1.000 0.500 N 1.472 Z: 10 12.736 1.876 0.500 0.782 0.889 0.667 O 1.323 10 residues pruned to eliminate duplicates Z: 8 4.635 1.841 0.142 0.510 0.857 0.571 CB 0.962 Z: 8 5.026 1.792 0.171 0.577 0.714 0.571 CB 1.176 Z: 6 2.417 1.482 0.446 0.454 0.800 0.600 CB 0.661 Z: 8 2.366 1.439 0.336 0.436 0.571 0.286 CB 0.870 Z: 7 3.928 1.563 0.644 0.307 0.667 0.500 CB 1.161 7 1.885 1.590 -0.016 0.263 0.667 0.500 CB 0.967 ? Z: 7 6.942 1.797 0.532 0.410 0.833 0.500 CB 1.357 9 residues pruned to eliminate duplicates 6 1.989 1.587 0.381 0.284 0.600 0.400 CB 0.863 ? Z: 7 13.339 2.118 0.434 0.650 1.000 0.667 CB 1.559 12 residues pruned to eliminate duplicates 6 1.755 1.697 -0.020 0.401 0.600 0.400 CB 0.873 ? Z: 7 6.767 1.810 0.277 0.663 0.833 0.500 O 1.233 7 residues pruned to eliminate duplicates 6 1.942 1.788 0.270 0.308 0.600 0.600 CB 0.789 ? Z: 6 5.196 1.733 0.384 0.382 1.000 0.600 CB 1.099 Z: 10 6.616 1.851 0.403 0.549 0.778 0.444 CB 1.041 Z: 9 6.714 1.845 0.566 0.615 0.625 0.625 CB 1.180 Z: 8 5.222 1.398 0.692 0.562 1.000 0.571 CB 0.786 Z: 11 18.114 1.914 0.721 0.772 0.900 0.700 O 1.519 11 residues pruned to eliminate duplicates Z: 8 5.113 1.466 0.660 0.288 0.857 0.429 CB 1.175 Z: 6 3.547 1.596 0.272 0.300 0.800 0.400 CB 1.221 Z: 7 2.510 1.416 0.103 0.510 1.000 0.333 CB 0.649 7 1.822 1.239 0.481 0.388 0.500 0.500 CB 0.913 ? 6 1.786 1.819 -0.205 0.378 0.600 0.400 CB 1.048 ? Z: 7 3.357 1.554 0.219 0.329 0.667 0.500 N 1.308 Z: 8 4.109 1.765 -0.057 0.731 1.000 0.714 CB 0.758 8 residues pruned to eliminate duplicates Z: 7 7.130 1.485 0.375 0.700 1.000 0.500 O 1.188 Z: 9 9.442 1.786 0.520 0.639 0.875 0.500 CB 1.233 Z: 14 7.595 1.810 0.411 0.305 0.769 0.385 CB 1.333 11 residues pruned to eliminate duplicates Z: 15 8.345 1.659 0.512 0.444 0.714 0.429 O 1.318 15 residues pruned to eliminate duplicates Z: 6 2.014 1.132 0.749 0.425 0.600 0.400 N 0.820 Z: 9 5.160 1.286 0.386 0.679 0.875 0.625 N 0.992 Z: 8 5.193 1.448 0.586 0.397 1.000 0.571 CB 0.953 Z: 10 3.274 1.489 0.315 0.189 0.778 0.222 CB 1.040 Z: 8 3.818 1.526 0.025 0.465 0.714 0.429 N 1.339 Z: 10 3.295 1.509 0.631 0.342 0.778 0.444 CB 0.681 Z: 12 6.664 1.889 0.449 0.428 0.727 0.455 CB 1.087 Z: 9 10.964 1.949 0.449 0.845 1.000 0.875 CB 1.021 11 residues pruned to eliminate duplicates 6 1.930 1.777 0.154 0.263 0.600 0.400 O 0.919 ? Z: 8 9.883 1.824 0.647 0.899 1.000 0.857 CB 0.889 8 residues pruned to eliminate duplicates Z: 7 5.851 1.509 0.519 0.690 1.000 0.667 CB 0.876 7 residues pruned to eliminate duplicates Z: 7 2.116 1.165 0.622 0.431 0.667 0.667 O 0.737 Z: 7 4.187 1.752 0.532 0.331 0.667 0.500 CB 1.150 Z: 9 2.815 1.636 0.352 0.345 0.750 0.625 CB 0.710 Z: 18 6.559 1.808 0.241 0.314 0.706 0.529 CB 1.234 12 residues pruned to eliminate duplicates Z: 7 2.426 1.463 0.270 0.314 0.833 0.667 CB 0.786 Z: 9 5.196 1.458 0.410 0.585 0.750 0.625 CB 1.098 Z: 17 7.627 1.539 0.456 0.358 0.812 0.438 CB 1.220 17 residues pruned to eliminate duplicates Z: 8 3.893 1.549 0.158 0.410 0.714 0.429 N 1.262 Z: 17 9.896 1.947 0.373 0.538 0.875 0.688 CB 1.018 16 residues pruned to eliminate duplicates Z: 8 5.903 1.788 0.120 0.506 0.857 0.714 CB 1.292 Z: 8 6.391 1.904 0.713 0.606 0.714 0.429 CB 0.937 16 residues pruned to eliminate duplicates Z: 8 3.455 1.777 0.449 0.212 0.714 0.571 CB 0.998 17 residues pruned to eliminate duplicates Z: 6 4.563 1.613 -0.035 0.466 1.000 0.600 O 1.358 Z: 11 9.493 1.665 0.625 0.825 0.800 0.600 CB 1.047 11 residues pruned to eliminate duplicates Z: 13 7.290 1.910 0.442 0.616 0.833 0.500 CB 0.822 18 residues pruned to eliminate duplicates Z: 9 5.779 1.634 0.666 0.413 0.750 0.375 CB 1.097 Z: 8 4.817 1.847 -0.026 0.615 0.857 0.571 CB 1.059 8 residues pruned to eliminate duplicates Z: 7 5.054 1.586 0.579 0.348 1.000 0.333 CB 0.971 Z: 9 3.598 1.709 0.269 0.274 0.625 0.375 N 1.214 Z: 6 6.101 1.388 0.386 0.706 1.000 0.400 N 1.176 7 residues pruned to eliminate duplicates Z: 6 5.417 1.643 0.565 0.767 0.800 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 6 4.676 1.290 0.827 0.479 0.800 0.600 CA 1.133 Z: 7 3.264 1.521 0.798 0.244 0.667 0.333 N 0.982 6 1.615 1.436 -0.113 0.294 0.600 0.400 CB 1.190 ? Z: 7 3.539 1.343 0.362 0.352 0.833 0.500 N 1.112 Z: 7 2.019 1.511 0.277 0.252 0.667 0.333 O 0.852 Z: 6 3.010 1.686 0.297 0.333 0.600 0.400 CB 1.231 Z: 7 8.714 1.844 0.030 0.784 1.000 0.667 N 1.459 16 residues pruned to eliminate duplicates Z: 13 3.907 1.467 0.369 0.290 0.750 0.417 CB 0.949 Z: 7 2.892 1.591 0.418 0.663 0.667 0.333 CB 0.675 Z: 8 6.988 1.824 0.195 0.719 1.000 0.857 CB 0.993 Z: 12 12.773 1.759 0.378 0.770 0.909 0.636 O 1.376 12 residues pruned to eliminate duplicates Z: 11 7.352 1.672 0.637 0.379 0.900 0.600 CB 1.074 14 residues pruned to eliminate duplicates Z: 6 4.319 1.359 0.640 0.444 0.800 0.600 CB 1.148 Z: 6 3.663 1.269 0.423 0.603 1.000 0.800 O 0.822 Z: 6 2.026 1.599 0.308 0.382 0.600 0.600 N 0.819 Z: 15 8.052 1.681 0.372 0.364 0.786 0.429 CB 1.374 15 residues pruned to eliminate duplicates Z: 11 6.079 1.699 0.463 0.343 0.800 0.600 CB 1.147 9 residues pruned to eliminate duplicates Z: 10 4.763 1.556 0.450 0.419 0.667 0.556 CB 1.148 10 residues pruned to eliminate duplicates Z: 8 6.200 1.428 0.132 0.696 1.000 0.571 O 1.213 Z: 9 2.204 1.487 0.430 0.180 0.750 0.375 CB 0.718 Z: 9 4.344 1.654 0.303 0.238 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 6 4.483 1.571 0.455 0.450 1.000 0.600 CB 0.923 5 residues pruned to eliminate duplicates Z: 12 3.774 1.753 0.163 0.333 0.636 0.273 CB 1.053 4 residues pruned to eliminate duplicates Z: 13 6.178 1.661 0.481 0.427 0.833 0.333 CB 0.939 Z: 6 2.592 1.757 0.923 0.100 0.400 0.200 CB 1.429 5 residues pruned to eliminate duplicates Z: 6 4.885 1.452 0.139 0.677 1.000 0.400 N 1.122 Z: 6 2.190 1.301 0.379 0.379 0.600 0.600 CB 1.035 Z: 7 4.517 1.440 0.583 0.411 0.833 0.500 N 1.066 Z: 7 3.415 1.570 0.203 0.385 1.000 0.667 CB 0.834 Z: 6 3.660 1.487 0.371 0.463 0.800 0.400 CB 1.042 Z: 10 5.716 1.339 0.254 0.693 1.000 0.778 CB 0.950 Z: 6 5.346 1.699 0.695 0.236 0.800 0.400 CB 1.409 6 1.981 1.256 0.470 0.478 1.000 0.800 N 0.490 ? Z: 6 2.625 1.407 1.024 0.272 0.600 0.400 CB 0.889 Z: 10 4.788 1.821 0.304 0.262 0.667 0.556 CB 1.323 10 residues pruned to eliminate duplicates Z: 10 3.481 1.387 0.224 0.314 0.778 0.444 N 1.079 Z: 8 3.590 1.182 1.167 0.347 0.714 0.429 O 0.875 Z: 6 3.211 1.514 0.573 0.421 0.600 0.200 N 1.092 Z: 7 7.044 1.865 0.234 0.590 1.000 0.667 CB 1.145 Z: 9 3.514 1.388 0.693 0.296 0.750 0.375 N 0.886 Z: 8 3.778 1.416 0.278 0.278 1.000 0.714 N 1.014 6 1.916 1.304 0.387 0.291 0.600 0.600 O 0.998 ? Z: 8 2.798 1.879 0.198 0.412 0.714 0.714 CB 0.722 8 residues pruned to eliminate duplicates Z: 6 3.018 1.274 0.931 0.366 0.600 0.400 N 1.056 Z: 6 2.155 1.640 0.059 0.147 0.600 0.200 N 1.430 Z: 8 3.197 1.552 0.210 0.267 0.857 0.571 CB 0.978 Z: 8 2.341 1.117 0.520 0.581 0.714 0.571 CB 0.675 6 1.472 1.578 0.549 0.105 0.400 0.400 CB 1.113 ? Z: 9 6.252 1.850 0.572 0.452 0.875 0.375 CB 0.912 Z: 8 2.063 1.258 0.380 0.275 0.571 0.429 C 1.015 Z: 7 3.458 1.544 0.650 0.370 0.667 0.333 CB 0.955 6 1.051 1.077 0.307 0.384 0.800 0.600 CB 0.472 ? 7 1.616 1.323 0.442 0.083 0.667 0.167 N 0.889 ? 7 1.876 1.403 0.082 0.343 0.667 0.500 CB 0.898 ? Z: 7 3.445 1.576 0.197 0.280 1.000 0.500 CB 0.955 Z: 7 3.268 1.545 0.161 0.303 0.667 0.333 N 1.389 Z: 6 3.766 1.472 0.505 0.418 0.800 0.800 N 1.035 Z: 6 5.472 1.734 0.625 0.702 0.800 0.400 CB 0.903 Z: 15 4.165 1.608 0.220 0.182 0.857 0.571 CB 0.971 6 1.815 1.197 0.095 0.475 1.000 0.800 N 0.635 ? Z: 14 5.250 1.893 0.190 0.240 0.769 0.385 CB 1.137 Using tripeptides from previous cycle as seeds Z: 7 4.642 1.643 0.334 0.533 0.833 0.833 CB 1.004 7 residues pruned to eliminate duplicates Z: 10 4.146 1.880 -0.111 0.297 0.889 0.222 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 6.837 1.853 0.344 0.387 0.889 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 6.961 1.900 0.165 0.522 0.875 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 6 9.844 2.119 -0.034 0.779 1.000 0.600 O 1.680 14 residues pruned to eliminate duplicates Z: 8 6.335 1.915 -0.358 0.848 0.857 0.714 O 1.686 8 residues pruned to eliminate duplicates Z: 7 11.787 2.150 0.054 0.818 1.000 0.667 CB 1.611 9 residues pruned to eliminate duplicates Z: 8 10.119 2.085 0.316 0.723 0.857 0.714 CB 1.330 7 residues pruned to eliminate duplicates Z: 9 7.570 1.894 -0.187 0.788 1.000 0.625 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 8.171 1.818 0.382 0.550 0.778 0.556 N 1.327 10 residues pruned to eliminate duplicates Z: 7 5.315 1.881 0.691 0.259 0.667 0.167 CB 1.349 7 residues pruned to eliminate duplicates Z: 12 5.022 1.697 0.222 0.426 0.636 0.455 CB 1.240 Z: 7 5.604 1.632 0.915 0.340 0.833 0.333 CB 1.046 14 residues pruned to eliminate duplicates Z: 9 12.234 2.089 0.264 0.790 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 6 9.315 2.048 0.450 0.817 1.000 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 10 4.770 1.786 0.339 0.363 0.667 0.556 CB 1.156 10 residues pruned to eliminate duplicates Z: 10 10.508 1.997 0.377 0.605 0.778 0.556 N 1.482 10 residues pruned to eliminate duplicates Z: 13 5.999 1.839 0.478 0.491 0.750 0.583 CB 0.857 13 residues pruned to eliminate duplicates Z: 13 7.792 1.848 0.233 0.572 0.750 0.583 CB 1.227 13 residues pruned to eliminate duplicates Z: 11 9.593 1.969 0.210 0.737 0.900 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 11 9.913 1.942 0.418 0.723 0.900 0.600 CB 1.035 11 residues pruned to eliminate duplicates Z: 11 11.633 1.919 0.374 0.847 0.900 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 7 6.551 1.675 0.697 0.524 0.833 0.667 CB 1.102 7 residues pruned to eliminate duplicates Z: 6 4.354 1.714 0.460 0.540 0.800 0.600 CB 0.936 Z: 6 3.319 1.700 0.331 0.336 0.800 0.600 O 0.981 6 residues pruned to eliminate duplicates Z: 6 3.937 1.723 0.212 0.314 0.800 0.600 O 1.294 6 residues pruned to eliminate duplicates Z: 8 3.502 1.575 0.182 0.368 0.857 0.714 CB 0.956 7 residues pruned to eliminate duplicates Z: 7 4.372 1.647 0.474 0.503 0.833 0.000 N 0.879 5 residues pruned to eliminate duplicates Z: 8 4.352 1.903 0.227 0.386 0.714 0.143 CB 1.114 7 residues pruned to eliminate duplicates Z: 9 5.300 1.840 0.076 0.581 0.750 0.500 CB 1.168 11 residues pruned to eliminate duplicates Z: 7 2.076 1.672 -0.275 0.698 1.000 0.667 CB 0.584 4 residues pruned to eliminate duplicates Z: 10 4.046 1.670 0.200 0.438 0.778 0.444 CB 0.923 10 residues pruned to eliminate duplicates Z: 10 7.011 1.760 0.597 0.602 0.889 0.444 CB 0.849 10 residues pruned to eliminate duplicates Z: 6 3.845 1.716 0.452 0.242 0.800 0.000 O 1.162 6 1.988 1.169 0.550 0.271 0.800 0.400 CA 0.795 ? Z: 7 8.393 1.839 0.554 0.667 0.833 0.667 CB 1.233 7 residues pruned to eliminate duplicates Z: 6 8.212 1.989 1.033 0.618 0.600 0.600 N 1.354 6 residues pruned to eliminate duplicates Z: 7 8.611 1.894 0.968 0.621 0.667 0.167 CB 1.262 7 residues pruned to eliminate duplicates Z: 8 13.426 1.716 0.802 0.777 1.000 0.429 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 2.965 1.469 -0.057 0.488 1.000 0.400 N 0.968 6 residues pruned to eliminate duplicates Z: 14 8.598 1.934 0.247 0.243 0.846 0.385 CB 1.573 12 residues pruned to eliminate duplicates Z: 7 2.937 1.669 -0.281 0.428 0.833 0.500 N 1.292 7 residues pruned to eliminate duplicates Z: 13 7.669 1.938 0.330 0.273 0.833 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 13 8.556 1.858 0.153 0.374 0.833 0.167 N 1.584 14 residues pruned to eliminate duplicates Z: 6 4.754 1.327 0.477 0.482 1.000 0.400 O 1.104 6 residues pruned to eliminate duplicates Z: 6 3.493 1.769 0.186 0.262 0.800 0.200 CB 1.222 Z: 6 3.479 1.889 0.670 0.122 0.600 0.400 N 1.322 12 residues pruned to eliminate duplicates Z: 9 16.562 2.057 0.503 0.824 1.000 0.625 CB 1.430 8 residues pruned to eliminate duplicates Z: 9 13.235 2.033 0.382 0.896 1.000 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 10.659 2.027 0.212 0.640 1.000 0.333 CB 1.553 7 residues pruned to eliminate duplicates Z: 10 11.387 2.017 0.402 0.663 0.778 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 9 11.061 2.027 0.364 0.736 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 10 10.592 1.874 0.285 0.726 0.889 0.444 CB 1.346 10 residues pruned to eliminate duplicates Z: 21 8.287 1.878 0.096 0.438 0.850 0.500 CB 1.128 18 residues pruned to eliminate duplicates Z: 6 2.566 1.503 0.349 0.267 0.800 0.400 CB 0.923 6 residues pruned to eliminate duplicates Z: 8 6.620 1.664 0.505 0.492 0.857 0.429 O 1.175 8 residues pruned to eliminate duplicates Z: 9 10.306 1.565 0.514 0.634 1.000 0.500 CB 1.356 9 residues pruned to eliminate duplicates Z: 8 8.435 1.629 0.578 0.646 0.857 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 5.898 1.771 0.481 0.555 0.800 0.800 CB 1.192 6 residues pruned to eliminate duplicates Z: 6 6.883 1.730 0.677 0.362 0.800 0.800 C 1.538 Z: 8 7.718 1.566 0.550 0.696 0.857 0.143 CB 1.172 Z: 7 7.536 1.625 0.739 0.609 0.833 0.167 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 6.058 1.536 0.499 0.468 0.750 0.250 N 1.281 7 residues pruned to eliminate duplicates Z: 9 7.129 1.516 0.513 0.536 0.875 0.625 CB 1.212 10 residues pruned to eliminate duplicates Z: 9 6.298 1.569 0.450 0.404 0.875 0.375 O 1.237 9 residues pruned to eliminate duplicates Z: 7 3.697 1.689 0.349 0.768 0.833 0.833 CB 0.627 7 residues pruned to eliminate duplicates Z: 7 3.878 1.621 0.149 0.708 1.000 0.500 CB 0.704 Z: 7 4.275 1.701 0.205 0.728 1.000 0.500 CB 0.693 20 residues pruned to eliminate duplicates Z: 6 8.140 1.670 1.077 0.684 1.000 0.600 O 0.887 6 residues pruned to eliminate duplicates Z: 7 3.988 1.608 0.577 0.297 0.833 0.500 N 0.966 7 residues pruned to eliminate duplicates Z: 10 11.225 1.988 0.610 0.565 0.889 0.556 CB 1.235 10 residues pruned to eliminate duplicates Z: 9 10.136 2.074 0.547 0.586 0.750 0.500 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 9.584 2.099 0.364 0.594 0.750 0.375 CB 1.442 9 residues pruned to eliminate duplicates Z: 11 8.713 1.922 0.524 0.485 0.700 0.400 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 7.816 2.084 0.445 0.483 0.714 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 8 6.258 2.146 0.092 0.506 0.714 0.571 CB 1.405 8 residues pruned to eliminate duplicates Z: 11 10.169 1.838 0.705 0.643 0.800 0.600 N 1.122 10 residues pruned to eliminate duplicates Z: 6 10.159 1.739 0.904 0.821 1.000 0.600 CB 1.039 8 residues pruned to eliminate duplicates Z: 6 3.424 1.772 0.265 0.590 0.600 0.600 CB 1.045 6 residues pruned to eliminate duplicates Z: 9 5.061 1.703 0.689 0.539 0.500 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 7 6.527 1.707 0.535 0.613 0.667 0.667 N 1.371 7 residues pruned to eliminate duplicates Z: 7 5.567 1.831 0.691 0.328 0.667 0.500 N 1.329 7 residues pruned to eliminate duplicates Z: 7 5.109 1.509 0.602 0.564 0.833 0.667 CB 0.973 7 residues pruned to eliminate duplicates Z: 11 5.071 1.802 0.100 0.367 0.700 0.300 CB 1.334 Z: 7 2.459 1.795 0.448 0.366 0.500 0.167 CB 0.893 7 residues pruned to eliminate duplicates Z: 11 4.969 1.665 0.222 0.528 0.700 0.100 N 1.074 11 residues pruned to eliminate duplicates Z: 6 2.495 1.442 1.325 0.383 0.400 0.200 O 0.942 6 residues pruned to eliminate duplicates Z: 10 6.253 1.947 0.410 0.494 0.667 0.444 CB 1.146 11 residues pruned to eliminate duplicates Z: 10 11.196 1.761 0.654 0.671 0.889 0.556 CB 1.232 14 residues pruned to eliminate duplicates Z: 6 4.113 1.330 0.537 0.789 1.000 0.800 N 0.697 6 residues pruned to eliminate duplicates Z: 10 8.930 1.870 0.421 0.672 0.778 0.444 N 1.229 10 residues pruned to eliminate duplicates Z: 12 11.169 1.884 0.726 0.563 0.727 0.455 CB 1.340 12 residues pruned to eliminate duplicates Z: 9 10.239 1.778 0.417 0.736 1.000 0.500 N 1.163 9 residues pruned to eliminate duplicates Z: 9 6.888 1.885 0.624 0.507 0.750 0.250 N 1.054 9 residues pruned to eliminate duplicates Z: 10 8.318 1.634 0.601 0.655 0.889 0.333 N 1.032 10 residues pruned to eliminate duplicates Z: 11 6.976 1.911 0.215 0.517 0.800 0.400 CB 1.167 8 residues pruned to eliminate duplicates Z: 9 19.026 1.915 0.817 0.787 1.000 0.625 N 1.502 9 residues pruned to eliminate duplicates Z: 10 16.897 1.940 0.586 0.827 1.000 0.778 CB 1.379 11 residues pruned to eliminate duplicates Z: 9 12.799 1.931 0.914 0.792 1.000 0.875 CB 0.948 9 residues pruned to eliminate duplicates Z: 7 11.970 2.156 0.566 0.581 0.833 0.333 CB 1.607 7 residues pruned to eliminate duplicates Z: 12 10.141 1.918 0.554 0.588 0.727 0.545 CB 1.296 12 residues pruned to eliminate duplicates Z: 9 12.079 1.903 0.712 0.753 1.000 0.375 CB 1.046 9 residues pruned to eliminate duplicates Z: 12 12.472 1.935 0.476 0.715 1.000 0.636 CB 1.084 12 residues pruned to eliminate duplicates Z: 16 12.715 1.893 0.728 0.653 0.933 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 11 11.848 1.901 0.554 0.717 0.900 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 11.959 1.861 0.785 0.455 0.900 0.400 N 1.324 11 residues pruned to eliminate duplicates Z: 14 6.451 1.842 0.742 0.472 0.769 0.462 CB 0.745 14 residues pruned to eliminate duplicates Z: 11 8.190 1.777 0.708 0.530 0.800 0.500 CB 1.036 11 residues pruned to eliminate duplicates Z: 7 3.063 1.800 0.269 0.503 0.833 0.667 CB 0.655 7 residues pruned to eliminate duplicates Z: 15 6.195 1.677 0.539 0.307 0.643 0.357 O 1.237 Z: 6 4.822 1.543 0.443 0.369 1.000 0.600 CA 1.114 5 residues pruned to eliminate duplicates Z: 11 5.819 1.605 0.304 0.553 0.900 0.800 CB 0.928 11 residues pruned to eliminate duplicates Z: 10 6.152 1.771 0.579 0.447 0.667 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 9 6.416 2.005 0.079 0.378 0.875 0.250 CB 1.364 9 residues pruned to eliminate duplicates Z: 11 7.231 1.897 0.427 0.332 0.800 0.400 CB 1.268 14 residues pruned to eliminate duplicates Z: 10 5.646 1.773 0.224 0.586 0.556 0.444 CB 1.437 7 residues pruned to eliminate duplicates Z: 9 7.066 1.967 0.164 0.536 0.875 0.625 CB 1.204 9 residues pruned to eliminate duplicates Z: 8 9.516 2.034 0.393 0.589 0.857 0.286 CB 1.361 9 residues pruned to eliminate duplicates Z: 11 6.809 1.797 0.115 0.481 0.800 0.300 CB 1.369 9 residues pruned to eliminate duplicates Z: 6 6.975 1.563 0.974 0.534 0.800 0.600 N 1.222 6 residues pruned to eliminate duplicates Z: 10 4.020 1.582 0.235 0.381 0.667 0.111 N 1.167 6 residues pruned to eliminate duplicates Z: 6 5.578 1.618 0.291 0.611 1.000 0.200 CB 1.075 5 residues pruned to eliminate duplicates Z: 7 7.020 1.596 0.489 0.564 1.000 0.667 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 6.273 1.526 0.415 0.530 1.000 0.571 N 1.066 7 residues pruned to eliminate duplicates Z: 7 3.343 1.669 0.448 0.333 0.833 0.167 CB 0.813 Z: 6 3.883 1.551 0.416 0.539 0.600 0.400 CA 1.268 Z: 8 4.591 1.671 0.375 0.250 0.857 0.429 O 1.175 6 residues pruned to eliminate duplicates Z: 13 6.524 1.575 0.404 0.472 0.833 0.333 CB 1.052 8 residues pruned to eliminate duplicates Z: 11 6.486 1.778 0.473 0.644 0.800 0.600 CB 0.856 11 residues pruned to eliminate duplicates Z: 15 7.189 1.800 0.450 0.442 0.714 0.214 CB 1.094 13 residues pruned to eliminate duplicates Z: 8 3.973 1.690 0.178 0.705 1.000 0.571 CB 0.626 8 residues pruned to eliminate duplicates Z: 10 4.845 1.843 0.240 0.477 0.778 0.222 CB 0.930 10 residues pruned to eliminate duplicates Z: 9 5.687 2.020 0.174 0.442 0.750 0.125 CB 1.200 10 residues pruned to eliminate duplicates Z: 7 4.848 1.537 0.000 0.645 1.000 0.667 N 1.124 7 residues pruned to eliminate duplicates Z: 18 5.589 1.924 -0.016 0.313 0.882 0.353 CB 0.997 11 residues pruned to eliminate duplicates Z: 6 4.197 1.860 0.422 0.447 0.800 0.400 CB 0.936 Z: 6 4.869 1.950 -0.044 0.364 1.000 0.400 CB 1.352 15 residues pruned to eliminate duplicates Z: 6 7.364 1.978 0.345 0.398 1.000 0.600 CB 1.379 4 residues pruned to eliminate duplicates Z: 6 7.850 2.337 0.034 0.422 1.000 0.400 CB 1.575 6 residues pruned to eliminate duplicates Z: 10 6.171 2.198 -0.143 0.261 0.889 0.444 CB 1.616 Z: 6 2.358 1.973 0.394 0.353 0.400 0.200 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 3.334 1.495 0.650 0.193 0.800 0.000 O 1.090 Z: 6 4.359 1.613 0.507 0.304 1.000 0.600 CB 0.998 Z: 6 3.754 1.366 0.571 0.549 0.800 0.600 N 0.932 6 residues pruned to eliminate duplicates Z: 6 4.965 1.795 0.328 0.409 0.800 0.600 CB 1.281 6 residues pruned to eliminate duplicates Z: 6 4.737 1.634 0.345 0.591 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 11 16.858 1.948 0.397 0.718 1.000 0.400 CB 1.608 11 residues pruned to eliminate duplicates Z: 11 17.780 1.973 0.464 0.642 1.000 0.500 O 1.703 12 residues pruned to eliminate duplicates Z: 11 15.098 1.901 0.310 0.747 1.000 0.500 O 1.538 11 residues pruned to eliminate duplicates Z: 11 15.290 1.931 0.277 0.822 0.900 0.700 O 1.648 11 residues pruned to eliminate duplicates Z: 12 11.941 1.818 0.249 0.805 0.818 0.727 O 1.485 12 residues pruned to eliminate duplicates Z: 11 9.329 1.973 0.363 0.591 0.700 0.400 CB 1.436 11 residues pruned to eliminate duplicates Z: 12 10.634 2.023 0.476 0.553 0.636 0.364 CB 1.602 12 residues pruned to eliminate duplicates Z: 10 2.943 1.721 0.126 0.276 0.778 0.444 CB 0.839 5 residues pruned to eliminate duplicates Z: 11 10.421 1.872 0.605 0.697 0.700 0.400 O 1.309 11 residues pruned to eliminate duplicates Z: 16 9.837 1.829 0.238 0.511 0.800 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 13 6.748 1.625 0.253 0.490 0.833 0.250 CB 1.160 16 residues pruned to eliminate duplicates Z: 8 8.545 1.888 0.352 0.679 1.000 0.429 CB 1.074 8 residues pruned to eliminate duplicates Z: 9 8.016 1.799 0.454 0.587 1.000 0.250 CB 0.997 9 residues pruned to eliminate duplicates Z: 10 9.746 1.686 0.758 0.581 1.000 0.556 CB 1.014 10 residues pruned to eliminate duplicates Z: 11 8.472 1.761 0.467 0.504 1.000 0.500 CB 1.032 14 residues pruned to eliminate duplicates Z: 8 8.885 1.891 0.262 0.759 1.000 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 7 4.783 2.011 0.157 0.382 0.833 0.167 CB 1.142 Z: 9 10.459 2.038 0.471 0.477 0.875 0.625 CB 1.443 6 residues pruned to eliminate duplicates Z: 7 7.460 1.782 0.125 0.748 0.833 0.667 CA 1.461 6 residues pruned to eliminate duplicates Z: 9 9.132 1.818 0.382 0.726 0.750 0.500 CB 1.397 7 residues pruned to eliminate duplicates Z: 8 16.433 1.800 0.656 0.835 1.000 0.429 N 1.561 13 residues pruned to eliminate duplicates Z: 8 16.230 1.791 0.811 0.797 1.000 0.571 CB 1.459 8 residues pruned to eliminate duplicates Z: 10 14.113 1.609 0.790 0.800 1.000 0.333 N 1.256 10 residues pruned to eliminate duplicates Z: 14 10.609 1.845 0.445 0.534 0.923 0.462 CB 1.157 14 residues pruned to eliminate duplicates Z: 6 3.615 1.804 0.330 0.255 0.800 0.200 CB 1.115 Z: 14 12.318 1.828 0.493 0.644 0.923 0.846 CB 1.185 8 residues pruned to eliminate duplicates Z: 14 15.787 1.960 0.660 0.736 0.846 0.692 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 7.986 1.897 0.443 0.784 1.000 0.667 CB 0.757 10 residues pruned to eliminate duplicates Z: 9 9.765 2.087 0.527 0.475 0.875 0.375 CB 1.269 9 residues pruned to eliminate duplicates Z: 17 10.799 1.824 0.703 0.307 0.875 0.500 CB 1.231 17 residues pruned to eliminate duplicates Z: 14 7.470 1.796 0.362 0.323 0.923 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 17 9.960 1.947 0.374 0.437 0.812 0.625 CB 1.223 17 residues pruned to eliminate duplicates Z: 20 10.406 1.892 0.457 0.440 0.842 0.526 CB 1.093 20 residues pruned to eliminate duplicates Z: 13 7.969 2.030 0.449 0.477 0.833 0.417 CB 0.960 13 residues pruned to eliminate duplicates Z: 18 9.394 1.867 0.629 0.472 0.765 0.412 CB 1.008 18 residues pruned to eliminate duplicates Z: 15 12.891 2.058 0.671 0.659 0.857 0.429 CB 1.009 15 residues pruned to eliminate duplicates Z: 11 12.625 1.992 0.739 0.707 0.900 0.400 CB 1.061 11 residues pruned to eliminate duplicates Z: 19 6.951 1.749 0.653 0.377 0.667 0.444 CB 0.969 19 residues pruned to eliminate duplicates Z: 6 4.020 1.621 0.486 0.486 0.800 0.000 CB 0.945 Z: 9 7.355 1.563 0.426 0.768 1.000 0.625 CB 0.920 6 residues pruned to eliminate duplicates Z: 10 9.236 1.557 0.610 0.697 1.000 0.667 CB 1.026 16 residues pruned to eliminate duplicates Z: 7 5.612 1.579 0.673 0.610 1.000 0.500 CB 0.781 7 residues pruned to eliminate duplicates Z: 8 5.636 1.591 0.696 0.426 0.857 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 9 6.794 1.564 0.644 0.508 0.750 0.250 CB 1.235 9 residues pruned to eliminate duplicates Z: 7 5.716 1.571 0.319 0.665 0.833 0.667 O 1.160 8 residues pruned to eliminate duplicates Z: 11 5.319 1.445 0.411 0.698 0.800 0.400 CB 0.861 11 residues pruned to eliminate duplicates Z: 8 5.765 1.665 0.617 0.479 0.714 0.571 CB 1.157 Z: 8 7.082 1.420 0.877 0.793 0.857 0.429 CB 0.906 8 residues pruned to eliminate duplicates Z: 6 6.347 1.728 0.562 0.710 1.000 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 8 3.814 1.535 0.396 0.538 0.857 0.571 CB 0.756 5 residues pruned to eliminate duplicates Z: 8 5.474 1.588 0.469 0.596 0.714 0.429 CB 1.134 8 residues pruned to eliminate duplicates Z: 7 3.067 1.594 0.370 0.605 0.833 0.667 CB 0.623 7 residues pruned to eliminate duplicates 7 1.841 1.357 0.715 0.118 0.667 0.333 CB 0.784 ? 373 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 6 E: 8 F: 7 G: 6 H: 8 I: 10 J: 8 K: 11 L: 10 M: 6 N: 7 O: 10 P: 8 Q: 14 R: 26 S: 8 T: 8 U: 11 V: 6 W: 15 X: 18 Y: 15 Z: 10 Z: 9 Z: 20 Z: 6 Z: 11 Z: 9 Z: 8 Z: 18 Z: 11 Z: 11 Z: 8 CC for partial structure against native data = 11.99 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.498, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.566, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.716 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.588, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4319 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 938 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.649 1.739 0.469 0.747 1.000 0.778 N 1.324 B: 8 16.183 1.906 0.718 0.838 1.000 0.714 CB 1.396 8 residues pruned to eliminate duplicates C: 10 13.310 2.020 0.271 0.678 0.889 0.667 O 1.650 10 residues pruned to eliminate duplicates D: 7 3.811 1.892 0.036 0.705 1.000 0.667 CB 0.659 E: 6 7.434 2.140 0.354 0.650 1.000 0.600 CB 0.998 7 residues pruned to eliminate duplicates F: 19 7.341 1.980 0.281 0.375 0.778 0.444 CB 1.003 G: 6 4.188 1.908 0.834 0.344 0.600 0.400 CB 1.057 H: 6 5.838 1.237 1.207 0.723 0.800 0.600 CB 0.977 I: 10 14.393 1.924 0.644 0.794 0.778 0.556 N 1.507 10 residues pruned to eliminate duplicates J: 10 11.479 1.875 0.462 0.826 1.000 0.556 CB 1.053 6 residues pruned to eliminate duplicates K: 7 7.402 2.168 0.648 0.320 0.833 0.500 CB 1.238 L: 7 12.617 2.114 0.548 0.742 0.833 0.667 CB 1.520 M: 7 4.921 1.696 0.028 0.574 0.833 0.667 CB 1.288 N: 8 6.013 1.959 0.354 0.710 0.857 0.571 CB 0.826 O: 7 8.711 2.065 0.830 0.668 0.667 0.500 N 1.208 7 residues pruned to eliminate duplicates P: 9 15.058 2.092 0.441 0.861 1.000 0.750 CB 1.297 19 residues pruned to eliminate duplicates Q: 8 10.120 1.920 0.661 0.832 1.000 0.857 CB 0.900 8 residues pruned to eliminate duplicates R: 11 4.380 1.845 0.546 0.311 0.600 0.400 CB 0.998 S: 7 8.414 1.927 0.561 0.652 1.000 0.667 CB 0.991 T: 6 3.268 1.610 0.542 0.297 0.600 0.600 O 1.231 U: 10 15.049 1.981 0.578 0.750 0.778 0.778 O 1.651 10 residues pruned to eliminate duplicates V: 7 3.990 1.722 0.432 0.672 0.667 0.667 CB 0.845 W: 7 7.221 2.063 0.891 0.636 0.833 0.167 CB 0.798 7 residues pruned to eliminate duplicates X: 7 4.829 1.875 -0.014 0.569 0.667 0.500 O 1.496 Y: 7 9.956 1.935 0.420 0.590 0.833 0.500 CB 1.629 7 residues pruned to eliminate duplicates Z: 8 8.318 1.916 0.259 0.902 0.857 0.714 CB 1.085 Z: 6 5.444 1.438 0.572 0.697 1.000 0.800 N 0.900 6 residues pruned to eliminate duplicates Z: 8 4.849 1.695 0.257 0.793 0.857 0.714 CB 0.776 Z: 6 7.193 2.173 0.224 0.858 1.000 1.000 CB 0.891 6 residues pruned to eliminate duplicates Z: 20 11.389 2.073 0.368 0.539 0.737 0.526 CB 1.204 10 residues pruned to eliminate duplicates Z: 7 3.965 1.671 0.393 0.335 0.667 0.167 CB 1.249 Z: 7 4.743 1.559 0.604 0.698 0.833 0.667 CB 0.776 Z: 13 13.308 1.867 0.628 0.390 0.917 0.417 CB 1.548 12 residues pruned to eliminate duplicates Z: 7 9.413 2.101 0.618 0.693 0.667 0.500 CB 1.421 7 residues pruned to eliminate duplicates Z: 11 3.839 1.553 0.634 0.277 0.700 0.400 CB 0.879 Z: 7 8.108 1.574 0.434 0.820 0.833 0.667 CB 1.333 Z: 9 12.089 1.830 0.420 0.823 1.000 0.875 CB 1.244 Z: 6 3.650 1.771 0.482 0.604 0.600 0.400 CB 0.939 5 residues pruned to eliminate duplicates Z: 8 15.371 1.860 0.712 0.749 1.000 0.429 CB 1.461 Z: 6 9.242 2.022 0.372 0.788 1.000 0.800 CB 1.157 Z: 8 7.873 1.804 0.156 0.769 1.000 0.714 CB 1.124 Z: 10 9.378 1.962 0.111 0.666 0.889 0.556 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 4.101 1.793 0.408 0.489 0.625 0.500 CB 0.929 Z: 8 13.746 1.761 1.121 0.671 0.857 0.571 O 1.386 7 residues pruned to eliminate duplicates Z: 9 3.206 1.525 0.130 0.387 0.750 0.250 CB 0.990 Z: 8 9.821 1.827 0.804 0.535 0.857 0.571 CB 1.269 8 residues pruned to eliminate duplicates Z: 6 3.678 1.612 0.719 0.298 0.800 0.400 CB 0.930 Z: 13 6.999 1.786 0.319 0.478 0.667 0.333 CB 1.315 Z: 8 7.245 2.088 0.100 0.736 1.000 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 9 5.077 1.922 0.316 0.366 0.875 0.625 CB 0.937 6 1.873 1.498 0.479 0.100 0.800 0.600 CB 0.788 ? Z: 13 7.755 1.747 0.199 0.578 0.917 0.583 CB 1.081 11 residues pruned to eliminate duplicates Z: 7 10.886 1.699 0.544 0.835 1.000 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 11 8.175 1.812 0.334 0.757 1.000 0.700 CB 0.851 Z: 8 4.821 1.635 0.167 0.455 0.714 0.429 CB 1.400 Z: 6 4.630 1.573 0.499 0.299 1.000 0.600 O 1.100 Z: 6 2.527 1.772 -0.035 0.640 1.000 1.000 CB 0.579 6 residues pruned to eliminate duplicates Z: 10 9.520 1.820 0.258 0.610 0.889 0.667 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 16.269 1.770 0.505 0.868 1.000 1.000 O 1.412 11 residues pruned to eliminate duplicates Z: 8 2.445 1.688 0.231 0.221 0.857 0.429 CB 0.720 6 1.128 1.324 0.598 0.100 0.600 0.200 CB 0.662 ? Z: 7 9.754 1.845 0.285 0.609 1.000 0.667 O 1.514 Z: 7 2.789 1.766 0.096 0.596 0.833 0.500 CB 0.644 7 residues pruned to eliminate duplicates Z: 6 2.046 1.786 0.565 0.100 0.400 0.200 CB 1.364 Z: 7 7.282 1.845 0.429 0.742 1.000 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 10 2.591 1.850 -0.120 0.311 0.778 0.333 CB 0.842 Z: 9 2.801 1.531 0.682 0.394 0.500 0.375 CB 0.860 Z: 7 8.992 2.217 -0.129 0.826 1.000 0.667 CB 1.434 7 residues pruned to eliminate duplicates Z: 9 4.719 1.788 -0.062 0.526 0.875 0.500 CB 1.109 8 residues pruned to eliminate duplicates Z: 6 8.625 1.909 0.749 0.581 0.800 0.400 CB 1.337 6 residues pruned to eliminate duplicates Z: 6 3.392 1.543 0.064 0.292 1.000 0.600 C 1.167 Z: 6 4.496 1.598 0.234 0.512 1.000 0.600 O 1.008 Z: 13 6.841 2.027 0.240 0.427 0.750 0.500 CB 1.130 13 residues pruned to eliminate duplicates Z: 11 7.690 2.054 0.353 0.544 0.700 0.500 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 4.807 1.874 0.406 0.131 0.714 0.286 N 1.530 7 1.380 1.576 0.586 0.083 0.500 0.500 CB 0.772 ? Z: 9 8.966 1.937 0.460 0.741 0.750 0.500 CB 1.205 9 residues pruned to eliminate duplicates 7 1.890 1.376 0.718 0.246 0.500 0.333 CB 0.875 ? Z: 9 4.396 1.720 0.326 0.369 1.000 0.625 CB 0.784 Z: 7 8.563 1.505 0.321 0.851 1.000 1.000 N 1.301 Z: 7 6.137 1.734 0.239 0.494 0.833 0.667 N 1.407 Z: 12 6.671 1.716 0.431 0.653 0.818 0.636 CB 0.868 9 residues pruned to eliminate duplicates Z: 8 6.663 1.816 0.527 0.542 0.857 0.429 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 12.512 1.798 0.705 0.724 0.900 0.900 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 8.058 1.790 0.582 0.764 1.000 1.000 CB 0.796 10 residues pruned to eliminate duplicates Z: 7 6.134 1.873 0.426 0.603 0.667 0.500 CB 1.275 9 residues pruned to eliminate duplicates Z: 7 2.305 1.508 0.428 0.216 0.500 0.500 N 1.220 Z: 7 5.163 1.783 0.529 0.358 0.667 0.667 O 1.352 7 residues pruned to eliminate duplicates Z: 10 10.582 1.876 0.416 0.749 0.889 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 6 2.645 1.496 0.518 0.334 0.800 0.200 CB 0.781 Z: 8 4.943 1.731 0.056 0.487 1.000 0.714 N 1.035 Z: 7 8.516 1.625 0.380 0.779 1.000 0.667 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 4.264 1.629 0.085 0.541 1.000 0.600 CB 1.037 Z: 8 3.633 1.689 0.094 0.724 1.000 0.714 CB 0.607 Z: 7 4.178 1.130 0.685 0.788 0.833 0.667 CB 0.835 Z: 7 10.907 1.926 0.793 0.772 0.667 0.500 N 1.520 Z: 10 5.133 1.726 -0.080 0.792 1.000 0.778 CB 0.834 10 residues pruned to eliminate duplicates Z: 11 3.630 1.674 0.295 0.263 0.700 0.300 CB 0.992 10 residues pruned to eliminate duplicates Z: 6 4.418 1.598 0.446 0.318 1.000 0.600 N 1.045 Z: 7 6.797 1.736 0.280 0.686 1.000 0.500 CB 1.053 7 residues pruned to eliminate duplicates Z: 8 3.395 1.648 0.047 0.291 0.714 0.571 N 1.315 Z: 12 3.119 1.456 0.451 0.252 0.636 0.364 CB 0.929 Z: 10 14.339 1.910 0.379 0.704 1.000 0.667 CB 1.508 17 residues pruned to eliminate duplicates Z: 7 2.747 1.678 0.260 0.401 0.667 0.333 CB 0.883 Z: 6 2.254 1.573 0.162 0.460 0.800 0.800 CB 0.718 Z: 8 5.583 1.425 0.639 0.548 0.857 0.571 CB 1.006 Z: 7 2.721 1.667 0.065 0.389 0.667 0.500 CB 1.055 Z: 6 4.960 2.101 0.015 0.721 0.800 0.600 CB 1.064 Z: 13 4.630 1.709 0.145 0.260 0.667 0.250 N 1.349 12 residues pruned to eliminate duplicates Z: 6 6.308 1.425 0.814 0.450 1.000 0.600 CB 1.149 Z: 8 9.395 1.610 0.351 0.777 1.000 1.000 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 5.225 1.532 0.195 0.808 0.833 0.667 N 1.069 Z: 9 8.290 1.854 0.159 0.846 1.000 0.625 CB 1.013 Z: 7 3.431 1.668 0.398 0.236 0.667 0.500 CB 1.224 Z: 6 2.408 1.243 0.618 0.298 0.600 0.600 N 1.118 Z: 9 2.726 1.556 -0.011 0.229 0.750 0.375 N 1.146 9 residues pruned to eliminate duplicates Z: 8 3.099 1.640 0.300 0.209 0.857 0.429 CB 0.904 Z: 6 6.423 1.807 0.084 0.820 1.000 1.000 CB 1.110 5 residues pruned to eliminate duplicates Z: 9 8.439 1.937 0.348 0.449 0.875 0.500 CB 1.376 Z: 7 11.945 1.986 0.705 0.763 0.667 0.667 N 1.710 14 residues pruned to eliminate duplicates Z: 6 2.193 1.507 0.034 0.296 0.800 0.200 CB 0.988 6 residues pruned to eliminate duplicates Z: 6 2.509 1.755 0.297 0.778 0.800 0.600 CB 0.482 Z: 10 12.066 1.914 0.582 0.859 1.000 0.778 CB 0.978 10 residues pruned to eliminate duplicates 6 1.207 1.515 0.575 0.294 0.400 0.400 CB 0.713 ? Z: 7 4.526 1.590 0.116 0.521 0.833 0.500 N 1.224 Z: 12 7.875 1.745 0.537 0.339 0.909 0.455 CB 1.161 16 residues pruned to eliminate duplicates Z: 11 4.306 1.825 0.343 0.350 0.600 0.400 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 3.032 1.414 0.288 0.480 0.600 0.400 CA 1.266 Z: 6 2.725 1.733 0.202 0.299 0.600 0.400 CB 1.220 Z: 8 6.615 1.695 0.390 0.671 0.857 0.429 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 7.155 1.622 0.350 0.733 0.833 0.667 O 1.299 Z: 8 4.554 1.585 0.382 0.580 0.857 0.714 N 0.849 Z: 6 6.006 1.874 0.165 0.630 0.800 0.600 CB 1.360 Z: 9 3.543 1.272 0.839 0.258 0.750 0.375 CB 0.942 Z: 7 7.164 1.844 -0.173 0.699 1.000 0.667 CA 1.600 Z: 8 2.996 1.812 0.260 0.211 0.714 0.714 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 2.517 1.572 0.232 0.348 0.600 0.200 CB 1.142 6 residues pruned to eliminate duplicates Z: 7 6.098 1.339 0.904 0.774 1.000 0.667 CB 0.767 Z: 8 5.947 1.530 0.404 0.761 0.857 0.714 CB 0.968 Z: 8 3.136 1.498 0.589 0.366 0.571 0.286 CB 1.006 Z: 10 3.375 1.598 0.088 0.466 0.889 0.556 CB 0.754 Z: 7 7.150 1.725 0.727 0.660 0.667 0.333 O 1.267 7 residues pruned to eliminate duplicates Z: 6 3.366 1.449 0.182 0.553 1.000 0.800 CB 0.835 4 residues pruned to eliminate duplicates Z: 9 4.187 1.542 0.514 0.491 0.625 0.250 O 1.023 Z: 12 5.833 1.751 0.355 0.302 0.727 0.455 CB 1.271 6 residues pruned to eliminate duplicates Z: 11 3.935 1.493 0.428 0.280 0.800 0.500 CB 0.935 Z: 6 7.670 1.756 0.182 0.642 1.000 0.600 O 1.447 Z: 6 4.071 1.905 0.096 0.804 1.000 0.800 CB 0.669 Z: 7 3.878 1.772 0.368 0.313 0.833 0.167 CB 0.964 Z: 9 3.123 1.626 0.202 0.392 0.625 0.250 CB 1.013 Z: 7 4.098 1.448 0.331 0.547 0.667 0.333 CB 1.243 7 residues pruned to eliminate duplicates 6 1.372 1.504 0.110 0.299 0.400 0.400 CB 1.150 ? Z: 8 4.539 1.379 0.934 0.434 0.714 0.571 N 0.965 Z: 6 5.004 1.650 0.326 0.596 1.000 0.600 CB 0.934 Z: 6 3.725 1.448 0.304 0.481 1.000 0.600 CB 0.900 6 1.018 1.185 0.369 0.291 0.800 0.600 CB 0.443 ? 6 1.545 1.188 0.196 0.456 0.600 0.400 CB 0.848 ? Z: 6 7.143 1.650 0.436 0.819 1.000 0.800 N 1.022 7 1.266 1.661 -0.296 0.247 0.667 0.667 CB 0.887 ? Z: 7 4.471 1.505 0.319 0.253 1.000 0.500 O 1.221 Z: 7 3.878 1.356 0.738 0.479 1.000 0.333 CB 0.686 Z: 6 2.957 1.624 0.000 0.321 0.800 0.400 CB 1.239 Z: 9 5.056 1.713 0.409 0.491 0.750 0.500 CB 0.997 Z: 9 2.840 1.360 0.651 0.252 0.625 0.500 CB 0.951 Z: 8 4.009 1.254 0.140 0.775 0.857 0.429 O 0.970 Z: 8 6.636 1.788 0.484 0.353 0.857 0.571 N 1.293 9 residues pruned to eliminate duplicates Z: 11 15.236 1.682 0.740 0.615 1.000 0.600 CB 1.476 18 residues pruned to eliminate duplicates Z: 6 2.992 1.508 0.097 0.433 0.800 0.600 N 1.083 Z: 8 2.360 1.441 0.645 0.204 0.714 0.143 CB 0.748 Z: 6 6.347 1.671 0.565 0.568 0.800 0.400 CB 1.270 Z: 6 2.436 1.282 0.426 0.678 0.800 0.600 CB 0.632 Z: 7 3.913 1.398 1.129 0.725 0.500 0.333 N 0.876 6 1.350 1.693 0.363 0.100 0.600 0.200 CB 0.727 ? Z: 11 3.857 1.670 0.260 0.267 0.800 0.600 CB 0.944 11 residues pruned to eliminate duplicates Z: 9 3.825 1.551 0.455 0.227 0.750 0.500 O 1.099 Z: 11 4.351 1.797 0.212 0.308 0.700 0.400 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 2.904 1.030 1.130 0.814 0.800 0.600 O 0.563 Z: 7 2.187 1.431 0.263 0.273 0.667 0.500 N 0.959 Z: 7 2.593 1.560 0.992 0.249 0.500 0.333 CB 0.909 Z: 6 5.790 1.521 0.634 0.491 0.800 0.600 CB 1.314 Z: 7 3.903 1.393 0.285 0.379 1.000 0.500 CB 1.013 Z: 7 6.272 1.806 0.252 0.516 1.000 0.500 CB 1.114 Z: 10 7.803 1.688 0.502 0.458 1.000 0.444 CB 1.071 Z: 7 3.193 1.317 0.269 0.556 0.833 0.500 O 0.886 Z: 6 2.515 1.821 0.495 0.291 0.400 0.200 CB 1.306 Z: 8 2.678 1.390 0.579 0.205 0.571 0.429 CB 1.144 Z: 7 2.508 1.590 0.595 0.086 0.500 0.500 O 1.379 6 1.859 1.285 0.263 0.514 0.800 0.600 N 0.631 ? Z: 7 5.690 1.673 0.652 0.370 1.000 0.667 CB 0.966 Z: 7 3.416 1.410 0.903 0.258 0.833 0.500 CB 0.823 Z: 6 2.994 1.135 0.668 0.632 0.800 0.600 O 0.781 Z: 9 2.555 1.567 0.158 0.329 0.500 0.375 CB 1.201 Z: 6 3.866 1.372 0.151 0.744 1.000 0.800 N 0.881 Z: 6 12.463 1.838 0.483 0.819 1.000 0.800 CB 1.550 6 residues pruned to eliminate duplicates Z: 7 2.001 1.456 0.435 0.379 0.667 0.500 CB 0.667 Z: 8 4.494 1.533 0.386 0.617 0.857 0.571 CB 0.835 Z: 8 3.666 1.302 0.294 0.360 0.857 0.429 N 1.115 Z: 10 8.265 1.758 0.627 0.349 0.889 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 8 5.876 1.750 0.082 0.613 1.000 0.429 CB 1.053 6 1.293 1.131 0.668 0.292 0.600 0.400 O 0.645 ? Z: 9 6.249 1.591 0.572 0.666 0.750 0.750 CB 1.011 8 residues pruned to eliminate duplicates Z: 8 7.869 1.616 0.369 0.771 1.000 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 7 4.629 1.806 0.059 0.475 1.000 0.500 CB 1.014 Z: 6 5.899 1.737 0.768 0.625 0.800 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 21 7.320 1.679 0.265 0.389 0.950 0.400 CB 0.913 11 residues pruned to eliminate duplicates Z: 7 4.401 1.651 0.218 0.332 0.833 0.333 CB 1.289 15 residues pruned to eliminate duplicates Z: 8 2.495 1.519 0.071 0.436 0.857 0.857 CB 0.723 Z: 6 3.023 1.443 -0.116 0.689 1.000 0.600 N 0.891 Z: 7 2.594 1.764 0.948 0.475 0.833 0.500 CB 0.379 Z: 8 11.166 1.869 0.457 0.673 1.000 0.857 CB 1.322 8 residues pruned to eliminate duplicates Z: 7 5.792 1.680 0.759 0.711 1.000 0.500 CB 0.661 13 residues pruned to eliminate duplicates 6 1.111 1.335 0.317 0.172 0.600 0.400 N 0.701 ? Z: 6 8.490 1.916 0.354 0.686 1.000 0.800 CB 1.234 Z: 7 2.710 1.736 0.172 0.083 0.667 0.167 N 1.398 Z: 7 3.559 1.457 0.751 0.284 0.833 0.500 C 0.872 6 1.708 1.361 0.270 0.340 0.600 0.400 CB 0.877 ? Z: 6 2.497 1.180 0.601 0.293 1.000 0.400 CB 0.745 Z: 6 3.840 1.684 0.320 0.258 0.800 0.600 O 1.273 6 1.578 1.244 -0.114 0.587 1.000 0.600 N 0.588 ? Z: 6 3.398 1.649 0.120 0.401 0.800 0.400 CB 1.141 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.309 1.762 0.650 0.102 0.600 0.000 CA 1.409 Z: 6 3.602 1.777 0.881 0.196 0.600 0.400 O 1.153 6 residues pruned to eliminate duplicates Z: 8 16.573 2.047 0.550 0.823 1.000 0.571 N 1.493 7 residues pruned to eliminate duplicates Z: 8 14.349 2.023 0.590 0.808 0.857 0.857 N 1.505 8 residues pruned to eliminate duplicates Z: 10 13.181 1.891 0.570 0.567 1.000 0.667 CB 1.387 10 residues pruned to eliminate duplicates Z: 11 12.058 1.892 0.506 0.795 0.900 0.700 CB 1.148 11 residues pruned to eliminate duplicates Z: 7 10.262 2.190 0.424 0.586 1.000 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 8 11.567 2.081 0.485 0.508 1.000 0.429 N 1.403 8 residues pruned to eliminate duplicates Z: 12 7.384 1.826 0.305 0.569 0.727 0.455 CB 1.202 12 residues pruned to eliminate duplicates Z: 9 2.705 1.346 -0.106 0.297 0.875 0.375 O 1.140 Z: 6 3.927 1.469 -0.102 0.617 1.000 0.400 N 1.190 Z: 6 3.874 1.486 0.574 0.227 0.800 0.600 CB 1.273 Z: 6 6.527 1.608 0.576 0.501 1.000 0.600 CB 1.150 Z: 10 8.039 1.913 0.364 0.449 0.889 0.889 CB 1.218 15 residues pruned to eliminate duplicates Z: 8 11.866 2.129 0.249 0.789 0.857 0.714 CB 1.526 18 residues pruned to eliminate duplicates Z: 6 5.447 2.135 -0.212 0.697 0.800 0.600 O 1.512 6 residues pruned to eliminate duplicates Z: 9 12.134 2.004 0.207 0.614 1.000 0.625 CB 1.592 7 residues pruned to eliminate duplicates Z: 8 8.628 2.082 0.012 0.661 0.857 0.714 O 1.555 8 residues pruned to eliminate duplicates Z: 8 9.897 2.072 0.134 0.742 0.857 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 7 2.831 1.642 0.321 0.414 0.500 0.333 O 1.166 7 residues pruned to eliminate duplicates Z: 6 2.184 1.548 0.041 0.323 0.600 0.200 CB 1.226 Z: 6 5.709 1.696 1.086 0.474 0.800 0.000 CB 0.926 Z: 6 4.919 1.657 0.105 0.371 1.000 0.400 CB 1.380 6 residues pruned to eliminate duplicates Z: 24 8.881 1.852 0.508 0.364 0.826 0.391 CB 0.929 29 residues pruned to eliminate duplicates Z: 8 4.718 1.540 0.296 0.345 0.857 0.857 CB 1.233 8 residues pruned to eliminate duplicates Z: 22 14.293 1.927 0.533 0.492 0.810 0.476 CB 1.316 29 residues pruned to eliminate duplicates Z: 7 9.060 1.772 0.589 0.608 0.833 0.500 CB 1.423 Z: 6 7.101 1.817 0.512 0.481 1.000 0.600 CB 1.179 20 residues pruned to eliminate duplicates Z: 6 6.923 1.780 0.766 0.528 0.800 0.400 CB 1.198 6 residues pruned to eliminate duplicates Z: 8 5.092 1.751 0.829 0.339 0.714 0.286 CB 1.002 8 residues pruned to eliminate duplicates Z: 7 3.650 1.785 0.258 0.244 0.667 0.167 CB 1.338 Z: 6 4.308 1.753 0.506 0.164 0.800 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 6 4.436 1.729 0.571 0.476 0.800 0.400 CB 0.936 7 residues pruned to eliminate duplicates Z: 10 4.060 1.458 0.194 0.622 0.889 0.333 CB 0.780 Z: 8 3.231 1.520 0.188 0.693 0.714 0.571 CB 0.793 8 residues pruned to eliminate duplicates Z: 16 4.158 1.447 0.440 0.430 0.733 0.400 CB 0.755 11 residues pruned to eliminate duplicates Z: 6 3.127 1.560 0.218 0.622 1.000 0.800 CB 0.656 6 residues pruned to eliminate duplicates Z: 7 3.293 1.792 0.478 0.496 0.500 0.167 CB 1.020 7 residues pruned to eliminate duplicates Z: 9 7.537 1.599 0.849 0.533 0.875 0.500 CB 0.997 10 residues pruned to eliminate duplicates Z: 7 9.033 1.792 0.928 0.844 1.000 0.667 CB 0.794 7 residues pruned to eliminate duplicates Z: 7 7.401 1.806 0.390 0.825 0.833 0.667 CB 1.090 7 residues pruned to eliminate duplicates Z: 10 6.970 1.948 -0.004 0.307 0.889 0.222 O 1.668 Z: 7 2.832 1.289 0.631 0.473 0.833 0.167 O 0.679 Z: 9 12.043 2.003 0.686 0.833 0.875 0.625 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 11.285 1.775 0.645 0.633 0.857 0.143 N 1.505 8 residues pruned to eliminate duplicates Z: 8 16.146 2.131 0.747 0.769 0.857 0.143 CB 1.507 8 residues pruned to eliminate duplicates Z: 10 10.661 2.040 0.548 0.565 0.778 0.222 CB 1.359 10 residues pruned to eliminate duplicates Z: 9 13.494 2.075 0.503 0.823 0.875 0.625 CB 1.321 9 residues pruned to eliminate duplicates Z: 8 8.630 1.946 0.094 0.693 0.857 0.286 CB 1.498 8 residues pruned to eliminate duplicates Z: 20 9.685 1.960 0.088 0.526 0.789 0.368 CB 1.286 27 residues pruned to eliminate duplicates Z: 6 4.785 1.520 0.432 0.520 1.000 0.400 CB 0.964 Z: 8 4.604 1.387 0.352 0.548 0.857 0.714 CB 1.034 8 residues pruned to eliminate duplicates Z: 10 4.876 1.626 0.381 0.435 0.889 0.333 CB 0.871 10 residues pruned to eliminate duplicates Z: 14 6.041 1.692 0.502 0.267 0.769 0.308 CB 1.118 14 residues pruned to eliminate duplicates Z: 11 4.513 1.899 0.278 0.234 0.800 0.300 CB 1.002 11 residues pruned to eliminate duplicates Z: 7 10.933 1.700 0.750 0.658 0.833 0.667 O 1.554 Z: 7 9.558 1.623 0.514 0.782 0.833 0.667 N 1.486 7 residues pruned to eliminate duplicates Z: 7 9.713 1.578 0.460 0.788 1.000 1.000 N 1.336 13 residues pruned to eliminate duplicates Z: 7 6.208 1.509 0.678 0.631 0.667 0.333 O 1.328 7 residues pruned to eliminate duplicates Z: 9 4.370 1.699 0.785 0.301 0.500 0.375 CB 1.272 9 residues pruned to eliminate duplicates Z: 6 2.042 1.666 0.833 0.391 0.400 0.200 CB 0.839 Z: 10 4.258 1.389 0.642 0.378 0.778 0.444 CB 0.911 8 residues pruned to eliminate duplicates Z: 7 8.437 1.645 0.380 0.874 1.000 1.000 N 1.105 8 residues pruned to eliminate duplicates Z: 7 6.495 1.655 0.071 0.822 1.000 0.833 N 1.131 7 residues pruned to eliminate duplicates Z: 7 4.165 1.648 0.147 0.554 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 4.903 1.603 0.369 0.401 0.750 0.250 CB 1.170 10 residues pruned to eliminate duplicates Z: 7 7.164 1.670 0.608 0.718 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 14 9.908 1.812 0.258 0.552 0.846 0.538 CB 1.355 14 residues pruned to eliminate duplicates Z: 10 12.254 1.952 0.411 0.644 0.889 0.444 CB 1.459 10 residues pruned to eliminate duplicates Z: 10 10.514 1.945 0.280 0.641 0.889 0.556 N 1.388 10 residues pruned to eliminate duplicates Z: 9 9.329 1.951 0.697 0.605 0.750 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 8 5.843 1.779 0.389 0.522 0.714 0.571 CB 1.225 8 residues pruned to eliminate duplicates Z: 9 7.400 1.908 0.705 0.507 0.750 0.500 CB 1.065 9 residues pruned to eliminate duplicates Z: 9 6.980 1.862 0.373 0.475 0.875 0.625 CB 1.131 9 residues pruned to eliminate duplicates Z: 7 7.815 1.871 0.207 0.744 1.000 0.667 N 1.136 7 residues pruned to eliminate duplicates Z: 10 6.242 1.841 0.144 0.558 0.889 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 10 5.128 1.517 0.731 0.389 0.556 0.333 N 1.318 Z: 10 6.299 1.701 0.341 0.650 0.778 0.556 CB 1.029 8 residues pruned to eliminate duplicates Z: 8 9.712 1.923 0.583 0.687 0.857 0.143 N 1.185 8 residues pruned to eliminate duplicates Z: 9 5.187 1.713 0.401 0.635 1.000 0.500 N 0.673 9 residues pruned to eliminate duplicates Z: 10 12.801 1.821 0.758 0.719 0.889 0.667 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 9.965 1.882 0.365 0.789 0.857 0.714 CB 1.327 8 residues pruned to eliminate duplicates Z: 10 4.806 1.696 0.404 0.333 0.667 0.444 CB 1.213 8 residues pruned to eliminate duplicates Z: 10 8.478 1.844 0.122 0.763 0.889 0.667 CB 1.217 10 residues pruned to eliminate duplicates Z: 11 6.167 1.832 0.363 0.493 0.800 0.400 N 0.984 11 residues pruned to eliminate duplicates Z: 7 10.671 2.194 0.394 0.640 0.833 0.500 CB 1.500 7 residues pruned to eliminate duplicates Z: 9 11.547 2.040 0.351 0.595 0.875 0.625 CB 1.546 12 residues pruned to eliminate duplicates Z: 8 11.271 2.102 0.152 0.751 1.000 0.857 CB 1.406 8 residues pruned to eliminate duplicates Z: 14 7.474 1.777 0.517 0.499 0.769 0.538 CB 1.001 14 residues pruned to eliminate duplicates Z: 10 14.794 2.102 0.683 0.703 1.000 0.556 CB 1.158 15 residues pruned to eliminate duplicates Z: 10 13.916 2.039 0.867 0.786 0.889 0.667 CB 1.066 10 residues pruned to eliminate duplicates Z: 11 14.565 1.919 0.780 0.776 1.000 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 9 14.897 1.984 0.801 0.800 1.000 0.500 CB 1.134 9 residues pruned to eliminate duplicates Z: 14 9.645 1.769 0.532 0.605 1.000 0.769 CB 0.893 9 residues pruned to eliminate duplicates Z: 11 13.741 1.943 0.616 0.662 0.900 0.800 CB 1.324 13 residues pruned to eliminate duplicates Z: 14 7.809 1.782 0.392 0.629 0.846 0.538 CB 0.914 14 residues pruned to eliminate duplicates Z: 13 9.736 1.958 0.579 0.549 0.833 0.417 CB 1.040 13 residues pruned to eliminate duplicates Z: 12 11.542 1.952 0.599 0.479 0.818 0.364 CB 1.392 12 residues pruned to eliminate duplicates Z: 6 2.497 1.696 0.238 0.439 1.000 0.600 CB 0.566 3 residues pruned to eliminate duplicates Z: 6 2.810 1.524 0.352 0.543 0.800 0.400 CB 0.731 Z: 6 5.034 1.662 0.216 0.612 0.800 0.600 CB 1.251 7 residues pruned to eliminate duplicates Z: 7 3.417 1.479 0.621 0.224 0.667 0.500 O 1.204 4 residues pruned to eliminate duplicates Z: 11 5.204 1.653 0.215 0.436 0.800 0.500 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 6.610 1.901 -0.078 0.805 1.000 1.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 6 5.259 2.027 -0.050 0.616 0.800 0.600 CB 1.368 6 residues pruned to eliminate duplicates Z: 8 3.131 1.820 0.311 0.357 0.714 0.286 CB 0.811 7 residues pruned to eliminate duplicates Z: 6 3.462 1.944 0.006 0.692 0.800 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 10 7.071 1.890 0.346 0.413 0.778 0.444 CB 1.304 8 residues pruned to eliminate duplicates Z: 9 5.372 1.949 0.247 0.428 0.750 0.500 CB 1.123 9 residues pruned to eliminate duplicates 6 1.469 1.477 0.152 0.221 0.600 0.600 CB 0.892 ? Z: 6 2.537 1.512 -0.138 0.422 0.800 0.400 O 1.181 4 residues pruned to eliminate duplicates 8 1.861 1.376 0.350 0.221 0.571 0.286 CB 0.919 ? Z: 6 6.473 1.649 0.072 0.737 1.000 0.800 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 5.107 2.014 0.214 0.267 0.800 0.200 CB 1.523 9 residues pruned to eliminate duplicates Z: 7 3.569 1.581 -0.142 0.563 0.833 0.333 CB 1.214 5 residues pruned to eliminate duplicates Z: 6 2.099 1.565 0.010 0.148 0.800 0.400 CA 1.146 Z: 10 6.167 1.392 0.738 0.577 0.889 0.444 CB 0.888 Z: 13 5.021 1.526 0.483 0.516 0.667 0.333 CB 0.946 10 residues pruned to eliminate duplicates Z: 8 3.188 1.667 -0.119 0.643 0.857 0.286 CB 0.838 8 residues pruned to eliminate duplicates Z: 7 4.014 1.842 0.119 0.515 0.833 0.167 CB 0.940 7 residues pruned to eliminate duplicates Z: 8 5.616 1.804 0.116 0.714 0.857 0.143 CB 1.014 9 residues pruned to eliminate duplicates Z: 9 5.079 1.649 0.299 0.558 0.750 0.000 CB 1.057 7 residues pruned to eliminate duplicates Z: 8 3.074 1.665 0.330 0.417 0.714 0.143 CB 0.801 7 residues pruned to eliminate duplicates 6 1.119 1.806 -0.338 0.389 0.800 0.400 CB 0.588 ? Z: 6 7.159 1.897 0.385 0.368 1.000 0.200 CB 1.405 6 residues pruned to eliminate duplicates Z: 7 4.555 1.903 0.164 0.388 0.833 0.333 CB 1.134 7 residues pruned to eliminate duplicates Z: 9 5.826 2.128 0.003 0.309 1.000 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 7.675 2.229 0.163 0.420 0.857 0.429 CB 1.419 8 residues pruned to eliminate duplicates Z: 7 8.847 2.315 0.184 0.414 1.000 0.667 CB 1.442 7 residues pruned to eliminate duplicates Z: 7 5.419 2.146 0.053 0.251 0.833 0.333 CB 1.563 7 residues pruned to eliminate duplicates Z: 9 5.784 1.794 0.359 0.355 0.875 0.375 CB 1.121 5 residues pruned to eliminate duplicates Z: 6 5.123 1.662 0.372 0.637 0.800 0.800 CB 1.104 Z: 10 15.807 1.903 0.593 0.770 1.000 0.667 O 1.368 13 residues pruned to eliminate duplicates Z: 11 14.456 1.864 0.469 0.817 0.900 0.500 O 1.408 11 residues pruned to eliminate duplicates Z: 13 12.474 1.848 0.717 0.493 0.750 0.417 CB 1.524 11 residues pruned to eliminate duplicates Z: 10 18.387 1.994 0.545 0.792 0.889 0.889 N 1.734 10 residues pruned to eliminate duplicates Z: 8 14.971 2.010 0.772 0.780 0.857 0.714 N 1.448 8 residues pruned to eliminate duplicates Z: 15 7.729 1.773 0.556 0.376 0.714 0.357 N 1.196 15 residues pruned to eliminate duplicates Z: 11 13.602 2.009 0.641 0.700 0.700 0.500 N 1.553 11 residues pruned to eliminate duplicates Z: 12 18.052 1.881 0.751 0.661 1.000 0.545 CB 1.423 12 residues pruned to eliminate duplicates Z: 10 17.834 2.018 0.553 0.705 0.889 0.556 CB 1.771 10 residues pruned to eliminate duplicates Z: 8 6.992 1.859 0.523 0.444 0.857 0.429 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 6.533 1.814 0.424 0.701 0.857 0.571 CB 0.929 8 residues pruned to eliminate duplicates Z: 9 6.949 1.809 0.536 0.596 0.875 0.500 CB 0.922 8 residues pruned to eliminate duplicates Z: 6 6.407 2.005 0.302 0.280 1.000 0.000 N 1.408 5 residues pruned to eliminate duplicates Z: 10 6.090 1.775 0.502 0.537 0.778 0.444 CB 0.944 10 residues pruned to eliminate duplicates Z: 10 4.439 1.812 0.626 0.292 0.667 0.111 CB 0.951 Z: 9 8.819 1.881 0.437 0.504 1.000 0.250 CB 1.150 32 residues pruned to eliminate duplicates Z: 9 8.072 1.931 0.112 0.414 1.000 0.625 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 11.609 1.756 0.375 0.716 1.000 0.571 CB 1.494 7 residues pruned to eliminate duplicates Z: 8 10.055 1.738 0.478 0.727 0.857 0.571 N 1.406 8 residues pruned to eliminate duplicates Z: 11 8.300 1.821 0.288 0.667 0.800 0.500 N 1.199 10 residues pruned to eliminate duplicates Z: 8 11.626 1.822 0.224 0.828 1.000 0.571 N 1.484 8 residues pruned to eliminate duplicates Z: 6 3.126 1.449 0.690 0.447 0.800 0.600 CB 0.754 Z: 12 8.005 1.753 0.385 0.559 0.818 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 9 9.448 1.729 0.889 0.587 0.875 0.375 CB 1.075 9 residues pruned to eliminate duplicates Z: 10 3.990 1.818 0.227 0.508 0.889 0.667 CB 0.665 10 residues pruned to eliminate duplicates Z: 12 4.676 1.778 0.240 0.436 0.818 0.636 CB 0.835 12 residues pruned to eliminate duplicates Z: 12 5.612 1.850 0.268 0.459 0.818 0.545 CB 0.919 12 residues pruned to eliminate duplicates Z: 10 5.955 1.786 0.303 0.511 0.889 0.667 CB 0.949 10 residues pruned to eliminate duplicates Z: 12 10.223 1.876 0.661 0.475 0.909 0.455 CB 1.116 12 residues pruned to eliminate duplicates Z: 11 10.254 1.902 0.262 0.849 1.000 1.000 CB 1.001 17 residues pruned to eliminate duplicates Z: 11 8.123 1.908 0.307 0.704 0.900 0.700 CB 0.951 11 residues pruned to eliminate duplicates Z: 12 9.682 1.983 0.324 0.635 0.909 0.545 CB 1.077 12 residues pruned to eliminate duplicates Z: 14 7.931 1.869 0.390 0.532 0.769 0.385 CB 1.067 14 residues pruned to eliminate duplicates Z: 14 9.969 1.859 0.323 0.590 0.923 0.692 CB 1.118 14 residues pruned to eliminate duplicates Z: 9 2.919 1.482 0.277 0.208 0.750 0.250 CB 1.028 Z: 9 3.736 1.501 0.514 0.736 0.875 0.500 CB 0.538 10 residues pruned to eliminate duplicates Z: 10 4.975 1.442 0.233 0.698 0.889 0.444 CB 0.875 9 residues pruned to eliminate duplicates Z: 10 4.858 1.398 0.851 0.607 0.667 0.444 CB 0.848 9 residues pruned to eliminate duplicates Z: 7 4.069 1.532 0.612 0.370 0.667 0.333 N 1.159 6 residues pruned to eliminate duplicates Z: 6 4.231 1.151 0.759 0.683 1.000 0.600 O 0.790 6 residues pruned to eliminate duplicates Z: 11 7.507 1.423 0.700 0.632 1.000 0.800 CB 0.867 11 residues pruned to eliminate duplicates Z: 8 6.255 1.447 0.339 0.793 1.000 0.714 CB 0.944 Z: 7 3.513 1.396 0.911 0.579 0.833 0.333 CB 0.598 7 residues pruned to eliminate duplicates Z: 9 3.020 1.397 0.121 0.298 0.875 0.250 CB 0.977 358 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 10 D: 14 E: 11 F: 8 G: 7 H: 9 I: 6 J: 8 K: 7 L: 6 M: 8 N: 6 O: 10 P: 8 Q: 6 R: 13 S: 7 T: 6 U: 15 V: 7 W: 7 X: 8 Y: 10 Z: 11 Z: 19 Z: 17 Z: 6 Z: 13 Z: 7 Z: 6 Z: 12 Z: 11 Z: 11 Z: 15 Z: 11 Z: 8 CC for partial structure against native data = 10.95 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.453, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.571, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.574, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4286 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 951 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.443 2.283 0.328 0.627 0.857 0.714 CB 1.348 B: 9 14.627 2.088 0.420 0.789 0.875 0.625 O 1.546 C: 10 17.965 2.163 0.413 0.794 1.000 0.556 CB 1.514 D: 7 10.528 1.919 0.425 0.729 1.000 0.667 CB 1.279 E: 8 14.061 2.132 0.523 0.831 1.000 0.714 CB 1.230 F: 9 7.586 1.803 0.364 0.674 0.875 0.625 CB 1.062 7 residues pruned to eliminate duplicates G: 10 15.407 1.922 0.560 0.804 0.889 0.778 O 1.478 9 residues pruned to eliminate duplicates H: 11 15.859 1.960 0.537 0.765 0.800 0.700 O 1.646 11 residues pruned to eliminate duplicates I: 12 11.056 1.952 0.067 0.812 1.000 0.818 CB 1.220 J: 9 13.539 1.937 0.212 0.828 1.000 1.000 O 1.536 K: 15 5.321 1.908 0.244 0.281 0.714 0.429 CB 1.074 L: 16 8.271 1.911 0.188 0.381 0.800 0.400 CB 1.334 M: 8 6.103 1.958 0.189 0.529 0.857 0.571 CB 1.123 N: 7 5.475 1.827 0.413 0.662 1.000 0.667 CB 0.745 O: 10 5.499 1.815 -0.015 0.786 0.889 0.667 CB 0.897 P: 9 5.964 1.869 0.029 0.568 0.750 0.625 CB 1.369 Q: 12 6.215 1.883 0.161 0.312 0.818 0.364 CB 1.291 14 residues pruned to eliminate duplicates R: 9 6.029 1.927 0.051 0.571 0.875 0.625 CB 1.124 S: 12 6.436 1.751 0.184 0.801 0.909 0.818 CB 0.792 12 residues pruned to eliminate duplicates T: 6 11.753 2.204 0.194 0.786 1.000 0.800 CB 1.553 8 residues pruned to eliminate duplicates U: 11 6.962 2.041 0.084 0.385 0.900 0.600 CB 1.249 V: 11 16.094 1.917 0.603 0.763 0.900 0.500 O 1.457 10 residues pruned to eliminate duplicates W: 18 13.843 2.131 0.387 0.583 0.941 0.647 CB 1.114 9 residues pruned to eliminate duplicates X: 10 13.343 2.104 0.073 0.810 0.889 0.667 CB 1.692 10 residues pruned to eliminate duplicates Y: 6 2.450 1.778 0.268 0.268 0.800 0.600 CB 0.791 Z: 8 8.118 1.889 0.626 0.859 1.000 0.571 CB 0.735 Z: 10 8.281 1.640 0.466 0.776 0.778 0.667 O 1.158 Z: 12 8.544 1.844 0.471 0.666 0.818 0.545 CB 0.995 10 residues pruned to eliminate duplicates Z: 10 6.541 1.875 0.401 0.725 0.667 0.333 CB 1.017 10 residues pruned to eliminate duplicates Z: 7 3.738 1.834 0.274 0.502 1.000 0.667 CB 0.652 Z: 7 4.441 1.824 0.053 0.530 1.000 0.667 CB 0.917 7 residues pruned to eliminate duplicates 6 0.907 1.382 0.335 0.346 0.600 0.400 CB 0.433 ? Z: 6 5.548 1.739 0.186 0.739 0.800 0.600 CB 1.214 Z: 8 6.851 2.124 0.428 0.835 0.714 0.571 CB 0.896 Z: 13 5.697 1.874 0.107 0.288 0.750 0.333 CB 1.341 Z: 9 6.960 1.891 0.097 0.336 1.000 0.625 CB 1.418 Z: 9 6.184 1.946 0.257 0.720 0.875 0.625 CB 0.838 9 residues pruned to eliminate duplicates Z: 9 4.750 2.037 0.334 0.259 0.625 0.375 CB 1.304 Z: 11 14.332 1.944 0.300 0.822 1.000 1.000 CB 1.356 Z: 9 16.013 1.907 0.697 0.745 0.875 0.500 O 1.606 10 residues pruned to eliminate duplicates Z: 7 3.487 1.802 0.348 0.566 0.833 0.667 N 0.659 Z: 7 4.208 1.749 0.333 0.355 0.667 0.333 CB 1.294 Z: 6 9.925 1.816 0.408 0.839 1.000 0.600 N 1.296 Z: 8 7.098 1.793 0.424 0.470 0.857 0.571 CB 1.264 Z: 6 12.099 2.197 0.222 0.771 1.000 1.000 CB 1.586 6 residues pruned to eliminate duplicates Z: 9 15.172 1.938 0.552 0.775 1.000 0.875 CB 1.399 9 residues pruned to eliminate duplicates Z: 7 8.739 1.669 0.173 0.842 1.000 0.833 CB 1.358 Z: 6 6.842 1.787 0.286 0.842 1.000 0.800 CB 0.992 Z: 11 10.466 1.814 0.600 0.688 0.800 0.300 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 10.726 1.875 0.266 0.826 1.000 0.556 CB 1.136 10 residues pruned to eliminate duplicates Z: 7 7.642 1.760 0.316 0.674 0.833 0.333 N 1.376 Z: 11 5.131 1.910 -0.037 0.211 1.000 0.300 CB 1.241 11 residues pruned to eliminate duplicates Z: 8 13.914 2.105 0.477 0.829 1.000 0.714 CB 1.272 8 residues pruned to eliminate duplicates Z: 12 8.729 1.809 0.392 0.746 0.909 0.545 CB 0.923 12 residues pruned to eliminate duplicates Z: 10 6.528 1.759 0.261 0.555 1.000 0.556 CB 0.930 7 residues pruned to eliminate duplicates Z: 7 3.763 1.706 0.433 0.287 0.833 0.667 CB 0.958 7 residues pruned to eliminate duplicates Z: 9 7.803 2.065 0.108 0.835 1.000 0.875 CB 0.903 8 residues pruned to eliminate duplicates Z: 8 7.494 1.838 0.397 0.755 0.857 0.857 O 1.026 10 residues pruned to eliminate duplicates Z: 8 8.238 1.764 0.307 0.709 0.857 0.429 CB 1.303 Z: 6 5.054 2.049 0.210 0.520 0.800 0.400 CB 1.117 Z: 11 4.687 1.825 0.189 0.353 0.800 0.600 CB 1.000 11 residues pruned to eliminate duplicates Z: 7 7.819 1.912 0.799 0.737 0.833 0.667 CB 0.901 6 residues pruned to eliminate duplicates Z: 9 7.656 1.932 0.417 0.530 1.000 0.625 CB 0.960 9 residues pruned to eliminate duplicates Z: 8 5.607 1.615 0.276 0.713 0.857 0.714 CB 0.989 Z: 6 6.627 1.681 0.552 0.802 0.800 0.600 CB 1.090 Z: 10 4.870 1.825 0.131 0.304 0.667 0.444 CB 1.467 Z: 11 12.048 1.814 0.430 0.724 1.000 0.700 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 5.983 1.909 0.123 0.361 0.889 0.333 CB 1.215 14 residues pruned to eliminate duplicates Z: 7 4.368 1.708 0.374 0.261 0.833 0.500 CB 1.199 Z: 8 10.464 2.005 0.837 0.705 0.857 0.857 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 4.007 1.697 0.346 0.395 0.875 0.500 CB 0.792 Z: 13 2.771 1.533 0.759 0.165 0.417 0.333 N 1.071 Z: 6 4.726 1.839 0.332 0.488 0.800 0.600 CB 1.092 6 residues pruned to eliminate duplicates Z: 8 3.990 1.873 -0.104 0.741 1.000 0.571 CB 0.725 Z: 8 9.811 1.851 0.444 0.615 0.857 0.571 CB 1.452 9 residues pruned to eliminate duplicates Z: 6 3.121 1.962 0.124 0.572 1.000 0.600 CB 0.590 Z: 6 5.385 1.903 0.004 0.517 1.000 0.600 CB 1.240 Z: 6 3.689 1.428 0.268 0.525 1.000 0.600 O 0.888 Z: 10 5.473 1.851 0.382 0.534 0.778 0.556 CB 0.887 10 residues pruned to eliminate duplicates Z: 6 4.656 1.791 0.103 0.646 0.800 0.800 CB 1.149 Z: 6 4.093 1.804 0.432 0.291 0.600 0.600 CB 1.493 Z: 16 6.931 1.741 0.289 0.430 0.867 0.467 CB 0.990 13 residues pruned to eliminate duplicates Z: 9 2.595 1.566 0.515 0.194 0.500 0.375 CB 1.115 Z: 7 4.583 1.908 0.207 0.442 0.833 0.333 CB 1.035 7 residues pruned to eliminate duplicates Z: 11 17.587 1.914 0.647 0.786 0.900 0.700 CB 1.525 11 residues pruned to eliminate duplicates Z: 7 5.001 1.771 -0.001 0.529 0.833 0.667 N 1.346 7 residues pruned to eliminate duplicates Z: 13 6.975 1.743 0.690 0.284 0.750 0.250 N 1.163 23 residues pruned to eliminate duplicates Z: 10 2.817 1.306 0.282 0.411 0.667 0.444 CB 0.924 Z: 8 10.096 1.888 0.328 0.621 1.000 0.571 CB 1.358 14 residues pruned to eliminate duplicates Z: 9 5.208 1.837 -0.089 0.799 1.000 0.750 CB 0.847 Z: 11 7.861 1.905 0.242 0.648 0.800 0.500 CB 1.144 11 residues pruned to eliminate duplicates Z: 7 7.623 1.733 0.668 0.755 0.833 0.667 N 1.029 Z: 10 12.778 1.820 0.604 0.876 0.889 0.778 CB 1.193 8 residues pruned to eliminate duplicates Z: 9 10.831 2.095 0.568 0.713 0.875 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 8 7.994 1.946 0.829 0.660 0.857 0.571 CB 0.854 Z: 9 10.612 1.840 0.412 0.855 1.000 0.625 CB 1.066 Z: 6 3.656 1.933 0.199 0.456 0.800 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 6 5.325 1.943 0.533 0.373 0.800 0.600 CB 1.144 Z: 8 14.820 1.734 0.839 0.805 1.000 0.714 CB 1.346 Z: 6 6.101 1.679 0.199 0.806 0.800 0.600 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 3.350 1.601 0.277 0.829 0.800 0.600 CB 0.689 Z: 8 3.464 1.568 -0.030 0.430 1.000 0.571 CB 0.926 Z: 9 8.301 1.844 0.294 0.463 1.000 0.625 N 1.277 9 residues pruned to eliminate duplicates Z: 9 7.491 1.758 0.422 0.766 0.875 0.375 CB 0.957 Z: 7 6.460 1.501 0.613 0.714 1.000 0.667 CB 0.898 Z: 10 6.690 1.827 0.569 0.348 0.667 0.444 CB 1.376 9 residues pruned to eliminate duplicates Z: 8 4.937 1.617 0.194 0.405 0.714 0.571 N 1.495 9 residues pruned to eliminate duplicates Z: 9 4.144 1.434 0.268 0.308 0.875 0.500 C 1.140 Z: 6 5.009 1.811 0.066 0.389 1.000 0.400 CB 1.306 Z: 9 6.388 1.765 0.323 0.785 0.875 0.750 CB 0.860 Z: 7 5.744 2.076 0.684 0.506 0.500 0.333 CB 1.334 5 residues pruned to eliminate duplicates Z: 9 4.641 1.972 0.457 0.387 0.500 0.500 CB 1.288 6 residues pruned to eliminate duplicates Z: 10 16.168 1.836 0.798 0.838 0.889 0.667 O 1.372 8 residues pruned to eliminate duplicates Z: 7 3.969 1.410 0.251 0.628 0.833 0.333 CB 0.977 Z: 7 6.138 1.570 0.246 0.789 1.000 0.667 N 0.993 8 residues pruned to eliminate duplicates Z: 11 8.591 1.769 0.333 0.501 0.800 0.400 CB 1.438 22 residues pruned to eliminate duplicates Z: 10 5.706 1.820 0.525 0.708 0.889 0.556 CB 0.638 Z: 7 3.622 1.717 0.573 0.561 0.500 0.167 CB 1.032 Z: 9 5.642 1.974 0.218 0.461 0.750 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 8 11.957 2.003 0.195 0.684 1.000 0.429 CB 1.596 Z: 7 10.623 1.944 0.487 0.640 1.000 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 10 8.423 1.636 0.464 0.573 0.889 0.667 CB 1.229 Z: 13 4.030 1.762 -0.142 0.340 0.917 0.500 CB 0.999 26 residues pruned to eliminate duplicates Z: 6 5.355 1.472 0.294 0.588 1.000 0.600 CB 1.155 Z: 7 4.754 1.636 0.524 0.500 0.667 0.333 CB 1.167 Z: 8 2.483 1.349 0.478 0.319 0.714 0.714 CB 0.805 Z: 8 6.307 1.853 0.090 0.519 1.000 0.286 CB 1.158 7 residues pruned to eliminate duplicates Z: 8 5.090 1.421 0.781 0.454 0.714 0.286 CB 1.115 Z: 6 3.709 1.287 0.306 0.647 0.800 0.200 O 1.075 Z: 7 5.190 1.573 0.535 0.739 0.667 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 6 7.705 1.391 0.887 0.754 1.000 0.600 N 1.047 Z: 7 2.536 1.697 -0.182 0.373 0.833 0.500 CB 1.025 Z: 8 8.755 1.782 0.554 0.803 1.000 0.571 CB 0.917 9 residues pruned to eliminate duplicates Z: 11 10.663 1.575 0.813 0.717 0.900 0.600 CB 1.078 10 residues pruned to eliminate duplicates Z: 7 10.120 1.821 1.169 0.808 1.000 1.000 CB 0.800 Z: 6 4.848 1.325 0.574 0.771 1.000 0.800 CB 0.818 6 residues pruned to eliminate duplicates Z: 9 7.933 1.704 0.646 0.636 1.000 0.875 CB 0.881 8 residues pruned to eliminate duplicates Z: 9 5.195 1.460 0.935 0.336 0.750 0.500 CB 1.036 Z: 8 3.348 1.444 0.781 0.213 0.714 0.143 CB 0.966 6 1.547 1.387 0.109 0.297 0.600 0.600 CB 0.940 ? Z: 7 4.476 2.055 0.384 0.575 0.667 0.500 CB 0.897 Z: 6 5.815 1.568 0.699 0.854 1.000 0.600 CB 0.721 Z: 10 3.526 1.558 0.470 0.213 0.667 0.444 N 1.080 Z: 7 3.211 1.271 0.194 0.619 1.000 0.500 CB 0.772 Z: 8 7.320 1.749 0.649 0.440 0.857 0.429 CB 1.191 7 residues pruned to eliminate duplicates Z: 9 6.947 1.815 0.301 0.599 0.875 0.625 CB 1.081 Z: 8 3.354 1.744 0.102 0.222 0.714 0.429 CB 1.279 Z: 8 7.591 1.848 0.263 0.514 0.857 0.571 CB 1.414 8 residues pruned to eliminate duplicates Z: 7 3.508 1.319 0.808 0.328 0.667 0.500 CB 1.087 Z: 9 2.501 1.313 0.762 0.298 0.625 0.500 CB 0.767 Z: 11 10.935 1.881 0.182 0.530 1.000 0.700 CB 1.511 11 residues pruned to eliminate duplicates Z: 8 2.429 1.453 0.941 0.289 0.429 0.429 CB 0.963 Z: 8 3.161 1.515 0.600 0.417 0.714 0.429 CB 0.752 8 residues pruned to eliminate duplicates Z: 13 8.381 1.840 0.193 0.447 0.750 0.417 CB 1.552 16 residues pruned to eliminate duplicates Z: 11 4.043 1.541 0.400 0.360 0.900 0.500 CB 0.765 Z: 10 3.398 1.653 -0.034 0.493 0.889 0.667 CB 0.804 6 residues pruned to eliminate duplicates Z: 7 2.494 1.305 0.711 0.415 0.667 0.333 CB 0.747 Z: 6 4.445 1.658 0.041 0.305 1.000 0.800 CB 1.430 Z: 8 3.421 1.778 0.114 0.333 0.714 0.286 CB 1.098 6 0.962 1.292 0.471 0.271 0.400 0.200 CB 0.734 ? Z: 6 2.438 1.401 -0.271 0.587 1.000 0.600 CB 0.982 6 1.044 1.631 -0.361 0.398 0.800 0.200 CB 0.624 ? Z: 11 9.187 1.930 0.072 0.737 0.900 0.700 CB 1.261 10 residues pruned to eliminate duplicates Z: 7 5.543 1.337 0.911 0.484 1.000 0.333 N 0.901 Z: 11 7.312 1.764 0.270 0.556 0.900 0.600 CB 1.087 10 residues pruned to eliminate duplicates Z: 9 4.323 1.767 0.241 0.248 0.625 0.375 CB 1.491 9 residues pruned to eliminate duplicates Z: 7 4.446 1.401 0.554 0.399 1.000 0.333 N 0.927 Z: 13 7.133 1.831 0.374 0.309 0.833 0.500 CB 1.215 14 residues pruned to eliminate duplicates Z: 7 5.469 1.342 0.650 0.541 1.000 0.833 N 0.969 Z: 16 10.712 1.760 0.660 0.461 0.800 0.667 CB 1.232 13 residues pruned to eliminate duplicates Z: 7 8.099 1.726 0.433 0.653 1.000 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 5.474 1.663 0.418 0.809 0.875 0.625 CB 0.717 9 residues pruned to eliminate duplicates Z: 14 3.861 1.710 0.586 0.106 0.538 0.231 CB 1.210 Z: 8 6.685 1.620 0.313 0.837 1.000 0.857 CB 0.888 8 residues pruned to eliminate duplicates Z: 11 13.372 1.768 0.477 0.752 1.000 0.500 O 1.294 11 residues pruned to eliminate duplicates Z: 8 3.812 1.504 0.321 0.453 0.714 0.429 CB 1.065 Z: 10 5.516 1.656 0.590 0.332 0.778 0.333 CB 1.079 10 residues pruned to eliminate duplicates 7 1.296 1.483 0.889 0.232 0.667 0.333 CB 0.387 ? Z: 11 8.198 1.982 0.121 0.481 0.800 0.500 CB 1.487 11 residues pruned to eliminate duplicates Z: 6 3.407 1.453 0.617 0.554 0.800 0.600 CB 0.769 Z: 7 7.458 1.768 0.402 0.638 0.833 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 9 10.190 1.945 0.362 0.612 0.875 0.625 CB 1.397 9 residues pruned to eliminate duplicates Z: 9 5.829 1.882 0.147 0.493 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 6 2.322 1.317 0.075 0.593 0.800 0.600 CB 0.839 Z: 8 7.797 1.794 0.027 0.837 1.000 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 8 6.575 1.507 0.763 0.726 0.714 0.286 CB 1.068 8 residues pruned to eliminate duplicates Z: 12 8.497 1.763 0.464 0.463 1.000 0.364 CB 1.031 12 residues pruned to eliminate duplicates Z: 17 5.073 1.592 0.570 0.223 0.688 0.312 CB 1.022 6 0.615 1.326 0.373 0.299 0.600 0.400 CB 0.315 ? Z: 12 5.731 1.781 0.358 0.411 0.727 0.182 CB 1.079 Z: 6 2.936 1.364 0.314 0.728 1.000 0.600 CB 0.597 Z: 8 5.526 1.180 1.123 0.569 1.000 0.571 C 0.780 Z: 7 4.745 1.853 0.246 0.605 0.833 0.667 CB 0.911 7 residues pruned to eliminate duplicates Z: 6 2.358 1.628 0.002 0.100 0.800 0.200 N 1.346 6 1.613 1.507 -0.213 0.286 0.800 0.400 CB 0.967 ? 6 1.444 1.280 0.974 0.280 0.600 0.600 CB 0.546 ? Z: 13 4.354 1.530 0.471 0.265 0.750 0.500 CB 0.974 Z: 6 9.628 1.639 1.062 0.604 1.000 0.200 N 1.154 6 residues pruned to eliminate duplicates Z: 14 10.544 1.906 0.721 0.589 0.846 0.538 CB 0.968 16 residues pruned to eliminate duplicates Z: 7 2.977 1.413 -0.049 0.416 1.000 0.833 CB 0.987 Z: 6 3.705 1.462 0.520 0.711 0.600 0.400 O 1.025 Z: 7 4.754 1.580 0.249 0.553 0.833 0.667 CB 1.121 Z: 9 5.315 1.552 0.169 0.462 0.875 0.375 C 1.231 Z: 6 2.705 1.738 0.097 0.222 1.000 0.600 CB 0.879 Z: 6 2.878 1.339 1.104 0.818 0.800 0.800 CB 0.433 Z: 8 3.973 1.531 0.467 0.401 0.714 0.286 CB 1.040 Z: 17 7.525 1.800 0.379 0.392 0.625 0.438 CB 1.360 Z: 6 2.273 1.100 0.368 0.295 1.000 0.600 CB 0.850 Z: 7 2.626 1.539 0.760 0.245 0.667 0.167 CB 0.797 Z: 8 6.400 2.022 0.175 0.709 1.000 0.714 CB 0.842 Z: 7 4.088 1.477 0.583 0.528 0.833 0.667 N 0.834 Z: 9 2.327 1.478 0.663 0.315 0.625 0.250 CB 0.657 Z: 6 3.826 1.216 0.760 0.605 1.000 0.600 N 0.723 Z: 8 5.674 1.568 0.714 0.266 0.857 0.286 CB 1.215 Z: 16 10.132 1.931 0.258 0.415 0.800 0.467 CB 1.470 33 residues pruned to eliminate duplicates Z: 7 3.045 1.624 1.259 0.361 0.500 0.333 CB 0.787 Z: 12 4.458 1.768 0.267 0.348 0.727 0.182 CB 0.973 12 residues pruned to eliminate duplicates Z: 6 2.951 1.471 0.626 0.241 0.800 0.400 CB 0.931 Z: 11 3.804 1.454 0.590 0.249 0.600 0.400 O 1.158 Z: 9 2.848 1.763 -0.007 0.534 0.875 0.375 CB 0.636 9 residues pruned to eliminate duplicates Z: 7 3.992 1.654 0.160 0.264 0.833 0.167 N 1.335 7 residues pruned to eliminate duplicates Z: 11 2.928 1.690 0.484 0.146 0.800 0.700 CB 0.715 11 residues pruned to eliminate duplicates Z: 6 2.445 1.480 0.201 0.335 0.800 0.600 CB 0.921 Z: 6 3.200 1.295 0.418 0.463 0.800 0.400 CB 1.012 Z: 6 5.467 1.538 0.592 0.638 1.000 0.600 C 0.878 Z: 7 5.212 1.821 0.520 0.373 0.833 0.500 CB 1.056 Z: 7 3.029 1.693 0.220 0.283 0.833 0.500 CB 0.918 Z: 7 4.640 1.395 0.181 0.601 1.000 0.500 O 1.044 Z: 6 3.205 1.686 0.104 0.334 1.000 0.600 CB 0.923 Z: 7 2.138 1.410 -0.219 0.381 0.833 0.500 CB 1.080 Z: 9 4.015 1.308 0.471 0.378 0.750 0.125 N 1.120 Z: 7 2.501 1.371 0.205 0.372 1.000 0.167 N 0.708 Z: 6 2.008 1.090 0.254 0.310 1.000 0.600 CA 0.811 Z: 10 3.491 1.338 0.622 0.366 0.556 0.333 N 1.114 Using tripeptides from previous cycle as seeds Z: 11 6.464 1.692 0.300 0.414 0.900 0.400 CB 1.129 12 residues pruned to eliminate duplicates Z: 10 12.200 2.102 0.546 0.726 0.778 0.556 CB 1.312 11 residues pruned to eliminate duplicates Z: 11 14.460 2.039 0.376 0.701 0.900 0.600 CB 1.508 11 residues pruned to eliminate duplicates Z: 12 11.202 1.956 0.437 0.554 0.818 0.364 CB 1.394 12 residues pruned to eliminate duplicates Z: 12 9.670 1.950 0.342 0.558 0.727 0.455 CB 1.448 12 residues pruned to eliminate duplicates Z: 12 10.284 1.962 0.555 0.487 0.727 0.273 CB 1.417 12 residues pruned to eliminate duplicates Z: 11 12.037 2.012 0.447 0.538 0.900 0.500 CB 1.400 11 residues pruned to eliminate duplicates Z: 12 13.072 2.012 0.363 0.590 0.909 0.455 CB 1.451 12 residues pruned to eliminate duplicates Z: 16 8.409 1.861 0.206 0.367 0.733 0.267 CB 1.523 15 residues pruned to eliminate duplicates Z: 6 3.196 1.386 0.033 0.389 1.000 0.400 N 1.123 6 residues pruned to eliminate duplicates Z: 8 7.781 1.942 0.082 0.429 1.000 0.429 CB 1.506 8 residues pruned to eliminate duplicates Z: 11 16.335 1.947 0.627 0.692 1.000 0.800 CB 1.368 18 residues pruned to eliminate duplicates Z: 10 15.770 1.972 0.550 0.809 1.000 0.889 CB 1.313 10 residues pruned to eliminate duplicates Z: 11 13.331 1.972 0.495 0.677 1.000 0.700 N 1.215 11 residues pruned to eliminate duplicates Z: 11 12.764 1.919 0.404 0.670 1.000 0.600 N 1.281 11 residues pruned to eliminate duplicates Z: 10 7.560 1.904 0.087 0.550 0.889 0.556 N 1.305 10 residues pruned to eliminate duplicates Z: 13 8.078 1.945 0.412 0.431 0.750 0.417 CB 1.217 13 residues pruned to eliminate duplicates Z: 8 10.206 2.027 0.413 0.679 1.000 0.714 N 1.142 8 residues pruned to eliminate duplicates Z: 9 9.479 2.007 0.125 0.610 1.000 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 7 12.243 1.995 0.623 0.721 1.000 0.833 N 1.264 7 residues pruned to eliminate duplicates Z: 11 5.112 1.916 -0.066 0.273 1.000 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 12 4.288 1.925 -0.009 0.285 0.818 0.545 CB 1.055 12 residues pruned to eliminate duplicates Z: 9 7.248 1.798 0.417 0.408 0.875 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 15 4.464 1.758 -0.042 0.276 0.857 0.500 CB 1.065 14 residues pruned to eliminate duplicates Z: 6 6.158 1.682 0.764 0.477 0.800 0.800 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 10.731 1.952 0.160 0.650 1.000 0.571 CB 1.558 8 residues pruned to eliminate duplicates Z: 8 8.654 1.958 0.116 0.649 0.857 0.571 CB 1.519 8 residues pruned to eliminate duplicates Z: 7 12.256 2.132 0.197 0.765 1.000 0.667 CB 1.550 7 residues pruned to eliminate duplicates Z: 6 3.685 1.670 0.173 0.296 0.800 0.600 CB 1.321 Z: 6 4.512 1.916 0.376 0.405 0.600 0.400 N 1.410 Z: 8 5.490 1.871 0.353 0.415 0.714 0.286 CB 1.254 6 residues pruned to eliminate duplicates Z: 8 3.586 1.553 0.229 0.310 0.714 0.286 CB 1.228 8 residues pruned to eliminate duplicates 8 1.972 1.348 0.445 0.230 0.571 0.429 N 0.918 ? Z: 6 2.320 1.239 0.499 0.231 0.800 0.400 O 0.955 4 residues pruned to eliminate duplicates Z: 6 4.537 1.612 0.919 0.352 0.600 0.400 CB 1.283 Z: 9 8.182 1.580 0.708 0.435 0.875 0.625 CB 1.310 6 residues pruned to eliminate duplicates Z: 9 19.321 2.151 0.506 0.812 1.000 0.750 N 1.607 18 residues pruned to eliminate duplicates Z: 10 17.106 2.036 0.725 0.781 0.889 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 9 14.084 2.035 0.344 0.860 1.000 0.625 N 1.338 9 residues pruned to eliminate duplicates Z: 8 9.580 2.016 0.585 0.581 0.714 0.429 CB 1.467 8 residues pruned to eliminate duplicates Z: 11 8.769 1.864 0.629 0.362 0.900 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 13 10.628 2.044 0.476 0.364 0.833 0.333 CB 1.412 13 residues pruned to eliminate duplicates 6 1.673 1.621 0.055 0.101 0.800 0.400 CB 0.910 ? Z: 9 6.636 2.083 0.068 0.362 0.875 0.625 CB 1.399 9 residues pruned to eliminate duplicates Z: 8 7.006 2.101 0.246 0.334 0.857 0.571 CB 1.416 11 residues pruned to eliminate duplicates Z: 7 4.929 1.693 0.391 0.333 0.833 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 9 7.097 1.985 0.434 0.387 0.750 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 10 8.854 2.055 0.325 0.455 0.889 0.667 CB 1.277 8 residues pruned to eliminate duplicates Z: 9 15.948 1.965 0.299 0.869 1.000 1.000 O 1.614 9 residues pruned to eliminate duplicates Z: 10 11.382 1.768 0.296 0.764 0.889 0.667 N 1.474 10 residues pruned to eliminate duplicates Z: 10 8.043 1.998 0.285 0.638 0.667 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 13 7.516 1.863 0.437 0.467 0.667 0.500 N 1.256 13 residues pruned to eliminate duplicates Z: 11 7.302 1.923 0.018 0.540 0.900 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 8 11.710 2.283 0.017 0.650 1.000 0.714 CB 1.657 8 residues pruned to eliminate duplicates Z: 9 4.038 1.776 -0.038 0.302 0.750 0.375 CB 1.391 Z: 8 6.902 1.651 0.533 0.507 0.857 0.143 CB 1.194 8 residues pruned to eliminate duplicates Z: 19 15.185 2.179 0.590 0.633 0.833 0.500 CB 1.094 19 residues pruned to eliminate duplicates Z: 19 16.324 2.202 0.653 0.574 0.833 0.500 CB 1.182 19 residues pruned to eliminate duplicates Z: 18 12.419 2.159 0.303 0.595 0.882 0.588 CB 1.108 18 residues pruned to eliminate duplicates Z: 21 15.158 2.120 0.507 0.529 0.850 0.400 CB 1.212 21 residues pruned to eliminate duplicates Z: 12 10.315 2.129 0.498 0.419 0.818 0.364 CB 1.296 12 residues pruned to eliminate duplicates Z: 7 7.196 1.988 0.386 0.492 0.833 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 6 10.067 2.098 0.342 0.596 1.000 0.600 CB 1.460 6 residues pruned to eliminate duplicates Z: 7 13.445 1.887 0.582 0.740 1.000 0.667 N 1.483 7 residues pruned to eliminate duplicates Z: 6 5.988 2.016 0.132 0.553 0.800 0.400 CB 1.393 6 residues pruned to eliminate duplicates Z: 7 9.743 2.046 0.304 0.616 0.833 0.500 CB 1.603 7 residues pruned to eliminate duplicates Z: 6 7.663 1.799 0.434 0.679 1.000 0.600 CB 1.128 11 residues pruned to eliminate duplicates Z: 6 3.741 1.657 0.166 0.617 0.800 0.400 CB 0.969 6 residues pruned to eliminate duplicates Z: 6 4.034 1.996 0.509 0.279 0.600 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 8 3.276 1.836 0.104 0.210 0.714 0.429 CB 1.205 8 residues pruned to eliminate duplicates Z: 15 6.710 1.815 0.163 0.405 0.786 0.429 CB 1.194 25 residues pruned to eliminate duplicates Z: 10 9.007 1.801 0.400 0.582 0.889 0.667 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 5.806 1.711 0.283 0.487 0.750 0.500 N 1.264 9 residues pruned to eliminate duplicates Z: 9 5.819 2.003 0.278 0.403 0.750 0.375 CB 1.187 9 residues pruned to eliminate duplicates Z: 6 3.082 1.810 -0.031 0.671 0.800 0.600 CB 0.839 6 residues pruned to eliminate duplicates Z: 6 9.240 1.983 0.204 0.808 1.000 0.400 CB 1.323 6 residues pruned to eliminate duplicates Z: 10 7.062 1.819 0.112 0.478 0.889 0.778 CB 1.339 10 residues pruned to eliminate duplicates Z: 13 5.940 1.869 0.316 0.327 0.667 0.417 CB 1.264 13 residues pruned to eliminate duplicates Z: 8 5.182 1.923 0.395 0.498 0.714 0.000 CB 1.025 8 residues pruned to eliminate duplicates Z: 6 9.154 2.120 0.720 0.588 0.800 0.400 CB 1.290 6 residues pruned to eliminate duplicates Z: 9 3.009 1.612 0.549 0.379 0.750 0.250 CB 0.646 9 residues pruned to eliminate duplicates Z: 10 15.587 1.831 0.735 0.646 1.000 0.444 CB 1.427 9 residues pruned to eliminate duplicates Z: 10 13.485 1.758 0.610 0.729 1.000 0.556 O 1.292 10 residues pruned to eliminate duplicates Z: 7 10.434 1.809 0.331 0.813 1.000 1.000 CB 1.347 6 residues pruned to eliminate duplicates Z: 8 8.000 1.726 0.393 0.584 0.857 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 6 14.646 1.941 0.535 0.763 1.000 1.000 CB 1.741 14 residues pruned to eliminate duplicates Z: 8 6.795 1.794 0.425 0.426 0.714 0.143 O 1.520 8 residues pruned to eliminate duplicates Z: 10 4.174 1.685 0.301 0.240 0.778 0.222 CB 1.103 10 residues pruned to eliminate duplicates Z: 12 7.014 1.644 0.497 0.330 0.818 0.364 CB 1.264 12 residues pruned to eliminate duplicates Z: 8 8.630 1.823 0.319 0.649 0.857 0.429 N 1.378 7 residues pruned to eliminate duplicates Z: 7 8.825 1.815 0.231 0.729 1.000 0.667 N 1.312 7 residues pruned to eliminate duplicates Z: 13 6.283 1.571 0.474 0.479 0.750 0.500 N 1.066 10 residues pruned to eliminate duplicates Z: 7 7.662 1.840 0.154 0.802 1.000 0.833 CB 1.132 7 residues pruned to eliminate duplicates Z: 7 4.534 1.695 0.279 0.420 0.833 0.500 CB 1.114 Z: 8 4.564 1.586 0.520 0.572 0.714 0.571 CB 0.935 6 residues pruned to eliminate duplicates Z: 6 10.462 1.891 0.798 0.776 1.000 0.600 CB 1.078 9 residues pruned to eliminate duplicates Z: 6 9.757 1.931 0.524 0.645 0.800 0.600 CB 1.618 6 residues pruned to eliminate duplicates Z: 11 5.256 1.872 0.406 0.364 0.600 0.500 CB 1.219 11 residues pruned to eliminate duplicates Z: 10 7.360 1.937 0.461 0.431 0.667 0.556 CB 1.397 10 residues pruned to eliminate duplicates Z: 10 5.065 1.848 0.323 0.386 0.556 0.444 CB 1.403 10 residues pruned to eliminate duplicates 7 1.982 1.542 0.442 0.323 0.500 0.333 CB 0.884 ? Z: 11 10.781 1.855 0.668 0.674 0.800 0.500 CB 1.173 16 residues pruned to eliminate duplicates Z: 8 8.030 1.967 0.347 0.779 1.000 0.429 CB 0.896 8 residues pruned to eliminate duplicates Z: 11 8.389 1.879 0.566 0.530 0.800 0.300 N 1.094 11 residues pruned to eliminate duplicates Z: 14 9.815 1.949 0.503 0.487 0.692 0.462 CB 1.359 14 residues pruned to eliminate duplicates Z: 9 11.105 1.929 0.700 0.601 0.875 0.500 CB 1.243 10 residues pruned to eliminate duplicates Z: 9 10.863 1.907 0.535 0.618 0.875 0.250 CB 1.342 9 residues pruned to eliminate duplicates Z: 12 8.137 1.959 0.345 0.474 0.727 0.455 N 1.315 12 residues pruned to eliminate duplicates Z: 11 6.775 1.846 0.424 0.565 0.700 0.400 CB 1.093 11 residues pruned to eliminate duplicates Z: 14 6.217 1.668 0.148 0.420 0.846 0.538 CB 1.157 Z: 11 8.284 1.566 0.343 0.719 0.900 0.800 CB 1.136 12 residues pruned to eliminate duplicates Z: 8 3.374 1.547 -0.077 0.671 0.857 0.714 O 0.889 7 residues pruned to eliminate duplicates Z: 11 14.926 1.879 0.618 0.780 1.000 0.600 CB 1.213 24 residues pruned to eliminate duplicates Z: 8 13.687 2.012 0.702 0.814 1.000 0.714 CB 1.149 8 residues pruned to eliminate duplicates Z: 12 11.697 1.827 0.779 0.581 0.909 0.455 CB 1.104 12 residues pruned to eliminate duplicates Z: 10 15.356 1.946 0.672 0.712 1.000 0.667 CB 1.298 9 residues pruned to eliminate duplicates Z: 12 16.704 1.913 0.748 0.718 1.000 0.545 CB 1.237 13 residues pruned to eliminate duplicates Z: 9 11.476 1.833 0.846 0.721 0.750 0.500 N 1.309 9 residues pruned to eliminate duplicates Z: 16 13.000 1.959 0.536 0.803 1.000 0.800 CB 0.856 16 residues pruned to eliminate duplicates Z: 15 13.089 1.934 0.577 0.656 0.857 0.643 CB 1.157 15 residues pruned to eliminate duplicates Z: 17 11.981 1.921 0.491 0.624 0.938 0.688 CB 0.993 17 residues pruned to eliminate duplicates Z: 9 6.908 1.839 0.584 0.510 1.000 0.625 CB 0.830 11 residues pruned to eliminate duplicates Z: 11 9.486 1.993 0.266 0.709 0.800 0.500 CB 1.230 20 residues pruned to eliminate duplicates Z: 8 5.651 1.849 0.589 0.370 1.000 0.571 CB 0.835 Z: 6 4.359 1.711 0.483 0.563 0.600 0.400 CB 1.204 Z: 8 5.764 1.900 0.035 0.494 0.857 0.857 CB 1.300 8 residues pruned to eliminate duplicates Z: 8 5.646 1.993 0.340 0.464 0.571 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 6.341 2.050 0.347 0.647 0.800 0.800 CB 1.119 10 residues pruned to eliminate duplicates Z: 7 6.317 1.860 0.307 0.641 0.667 0.500 CB 1.395 7 residues pruned to eliminate duplicates Z: 10 5.386 2.021 0.174 0.366 0.667 0.556 CB 1.311 8 residues pruned to eliminate duplicates Z: 9 7.355 2.039 0.312 0.498 0.750 0.500 CB 1.299 9 residues pruned to eliminate duplicates Z: 8 5.313 1.216 0.554 0.704 1.000 0.143 N 0.882 8 residues pruned to eliminate duplicates Z: 11 6.762 1.873 0.402 0.489 0.700 0.500 CB 1.176 10 residues pruned to eliminate duplicates Z: 12 6.597 1.708 0.101 0.467 0.909 0.273 CB 1.203 12 residues pruned to eliminate duplicates Z: 7 5.158 1.779 0.115 0.454 0.833 0.333 CB 1.336 5 residues pruned to eliminate duplicates Z: 6 7.233 1.730 0.285 0.738 0.800 0.600 CB 1.469 6 residues pruned to eliminate duplicates Z: 6 4.336 1.704 0.024 0.571 0.800 0.400 CB 1.297 8 residues pruned to eliminate duplicates Z: 9 6.617 1.635 0.428 0.521 0.875 0.500 CB 1.122 Z: 11 7.568 1.743 0.509 0.551 0.800 0.300 CB 1.082 9 residues pruned to eliminate duplicates Z: 11 5.920 1.875 0.313 0.463 0.700 0.600 CB 1.129 11 residues pruned to eliminate duplicates Z: 8 4.671 1.857 0.232 0.552 0.714 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 11 5.760 1.779 0.386 0.458 0.700 0.400 CB 1.102 7 residues pruned to eliminate duplicates Z: 12 8.442 1.820 0.273 0.486 0.909 0.545 CB 1.226 12 residues pruned to eliminate duplicates Z: 12 6.566 1.982 0.333 0.500 0.727 0.273 CB 1.031 12 residues pruned to eliminate duplicates Z: 9 6.536 1.951 0.293 0.568 0.875 0.500 CB 0.980 9 residues pruned to eliminate duplicates Z: 11 6.881 1.976 0.502 0.380 0.800 0.100 CB 1.042 19 residues pruned to eliminate duplicates Z: 12 3.718 1.699 0.018 0.576 0.727 0.364 CB 0.828 12 residues pruned to eliminate duplicates Z: 6 2.996 2.165 0.153 0.134 0.600 0.400 CB 1.413 Z: 7 7.978 2.246 0.212 0.326 1.000 0.500 CB 1.449 12 residues pruned to eliminate duplicates Z: 6 2.670 1.836 0.183 0.182 0.600 0.200 CB 1.344 6 residues pruned to eliminate duplicates Z: 19 6.825 1.928 0.247 0.388 0.611 0.278 CB 1.233 21 residues pruned to eliminate duplicates Z: 6 4.556 1.933 0.118 0.625 1.000 0.600 CB 0.838 Z: 11 4.131 1.569 0.343 0.336 0.800 0.400 CB 0.927 6 residues pruned to eliminate duplicates Z: 7 5.945 1.862 0.551 0.569 0.833 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 6 5.212 1.965 0.238 0.314 0.800 0.400 CB 1.471 6 residues pruned to eliminate duplicates Z: 13 14.302 2.011 0.528 0.576 0.750 0.500 N 1.664 13 residues pruned to eliminate duplicates Z: 12 14.354 2.085 0.427 0.594 0.818 0.545 CB 1.625 11 residues pruned to eliminate duplicates Z: 10 17.254 2.140 0.236 0.800 0.889 0.667 CB 1.881 12 residues pruned to eliminate duplicates Z: 11 16.698 2.006 0.350 0.773 0.900 0.700 O 1.702 11 residues pruned to eliminate duplicates Z: 13 13.698 1.965 0.725 0.452 0.833 0.500 N 1.470 9 residues pruned to eliminate duplicates Z: 9 17.455 2.125 0.505 0.724 0.875 0.625 N 1.801 9 residues pruned to eliminate duplicates Z: 13 13.891 2.029 0.466 0.569 0.750 0.583 N 1.682 13 residues pruned to eliminate duplicates Z: 13 14.121 2.009 0.548 0.586 0.750 0.417 CB 1.608 13 residues pruned to eliminate duplicates Z: 17 12.122 1.763 0.432 0.531 0.875 0.500 CB 1.330 17 residues pruned to eliminate duplicates Z: 8 2.952 1.818 0.623 0.440 0.429 0.000 CB 0.939 7 residues pruned to eliminate duplicates Z: 8 8.020 1.867 0.509 0.670 0.857 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 9 10.258 1.950 0.472 0.517 1.000 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 7 9.164 1.900 0.465 0.681 1.000 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 8 6.787 1.941 0.642 0.516 0.714 0.286 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 6.856 1.921 0.499 0.475 1.000 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 3.758 1.829 0.579 0.414 0.800 0.200 CB 0.796 Z: 10 8.266 1.959 0.478 0.641 0.778 0.444 CB 1.073 13 residues pruned to eliminate duplicates Z: 11 13.935 1.903 0.454 0.665 0.900 0.800 N 1.520 12 residues pruned to eliminate duplicates Z: 10 11.473 1.876 0.333 0.513 1.000 0.667 CB 1.509 10 residues pruned to eliminate duplicates Z: 9 7.709 2.136 0.065 0.568 0.750 0.625 CB 1.496 10 residues pruned to eliminate duplicates Z: 9 14.700 1.913 0.565 0.752 1.000 0.375 CB 1.387 8 residues pruned to eliminate duplicates Z: 8 9.422 1.899 0.275 0.716 0.857 0.571 CB 1.411 8 residues pruned to eliminate duplicates Z: 13 10.153 1.894 0.496 0.465 0.833 0.417 CB 1.287 13 residues pruned to eliminate duplicates Z: 10 13.197 2.024 0.442 0.716 0.889 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 6 8.703 1.950 0.428 0.797 0.800 0.200 CB 1.346 6 residues pruned to eliminate duplicates Z: 13 11.437 1.923 0.355 0.682 0.833 0.667 CB 1.287 13 residues pruned to eliminate duplicates Z: 13 6.319 1.933 0.281 0.462 0.833 0.583 CB 0.918 13 residues pruned to eliminate duplicates Z: 13 7.175 1.946 0.281 0.379 0.917 0.417 CB 1.032 9 residues pruned to eliminate duplicates Z: 14 8.854 1.918 0.503 0.608 0.846 0.538 CB 0.909 15 residues pruned to eliminate duplicates Z: 12 6.109 1.824 0.300 0.553 0.818 0.364 CB 0.901 12 residues pruned to eliminate duplicates Z: 15 8.053 1.871 0.319 0.341 0.857 0.357 CB 1.210 15 residues pruned to eliminate duplicates Z: 17 7.375 1.738 0.478 0.347 0.875 0.312 CB 0.968 17 residues pruned to eliminate duplicates Z: 10 9.441 1.906 0.441 0.542 0.889 0.444 CB 1.237 10 residues pruned to eliminate duplicates Z: 15 7.955 1.758 0.683 0.476 0.786 0.571 CB 0.937 15 residues pruned to eliminate duplicates Z: 13 9.482 1.915 0.442 0.561 0.833 0.667 CB 1.121 13 residues pruned to eliminate duplicates Z: 16 9.207 1.943 0.520 0.464 0.800 0.667 CB 1.045 16 residues pruned to eliminate duplicates Z: 17 9.747 1.892 0.275 0.482 0.938 0.500 CB 1.097 16 residues pruned to eliminate duplicates Z: 12 11.962 1.861 0.275 0.798 1.000 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 13 9.883 1.984 0.348 0.665 0.833 0.583 CB 1.099 13 residues pruned to eliminate duplicates Z: 8 5.382 1.725 0.156 0.658 0.714 0.429 CB 1.234 5 residues pruned to eliminate duplicates Z: 12 11.131 1.647 0.944 0.533 0.818 0.273 N 1.241 10 residues pruned to eliminate duplicates Z: 14 5.316 1.489 0.800 0.672 0.538 0.462 CB 0.871 14 residues pruned to eliminate duplicates Z: 10 7.084 1.730 0.597 0.584 0.778 0.222 CB 1.014 10 residues pruned to eliminate duplicates Z: 11 4.606 1.607 0.582 0.473 0.600 0.300 N 0.981 11 residues pruned to eliminate duplicates Z: 10 6.437 1.716 0.552 0.517 0.778 0.333 N 1.018 10 residues pruned to eliminate duplicates Z: 10 8.044 1.759 0.555 0.495 0.889 0.444 CB 1.109 10 residues pruned to eliminate duplicates Z: 13 6.072 1.621 0.650 0.407 0.750 0.417 N 0.963 13 residues pruned to eliminate duplicates Z: 14 8.046 1.532 0.883 0.468 0.846 0.385 N 0.944 14 residues pruned to eliminate duplicates Z: 8 6.856 1.810 0.190 0.774 0.857 0.571 CB 1.102 Z: 9 4.595 1.587 0.138 0.714 0.875 0.750 CB 0.847 9 residues pruned to eliminate duplicates Z: 8 6.584 1.807 0.098 0.796 0.857 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 8 7.709 1.841 0.126 0.799 1.000 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 9 7.507 1.590 0.159 0.711 1.000 0.625 N 1.190 13 residues pruned to eliminate duplicates 392 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 6 E: 10 F: 6 G: 7 H: 7 I: 7 J: 7 K: 7 L: 6 M: 11 N: 10 O: 17 P: 11 Q: 8 R: 10 S: 13 T: 9 U: 11 V: 7 W: 15 X: 10 Y: 7 Z: 13 Z: 6 Z: 11 Z: 11 Z: 6 Z: 10 Z: 6 Z: 23 Z: 15 Z: 12 Z: 11 Z: 16 Z: 12 Z: 10 Z: 6 CC for partial structure against native data = 13.45 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.458, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4214 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 938 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.341 1.778 0.033 0.577 0.667 0.500 O 1.344 B: 8 6.231 1.921 -0.044 0.689 0.857 0.714 CB 1.258 C: 11 20.338 2.052 0.569 0.784 0.900 0.500 N 1.729 D: 10 6.783 2.086 0.411 0.426 0.889 0.444 CB 0.933 E: 11 6.471 1.874 0.337 0.458 0.800 0.500 CB 1.065 F: 11 19.337 1.972 0.594 0.817 0.900 0.800 O 1.641 11 residues pruned to eliminate duplicates G: 10 18.527 2.067 0.622 0.703 0.889 0.778 O 1.722 10 residues pruned to eliminate duplicates H: 12 10.729 1.914 0.175 0.761 0.909 0.727 CB 1.255 I: 10 5.631 1.965 0.055 0.300 0.778 0.444 CB 1.456 J: 18 12.279 2.075 0.537 0.581 0.824 0.765 CB 1.049 K: 7 11.576 2.286 0.209 0.862 1.000 0.833 CB 1.255 7 residues pruned to eliminate duplicates L: 6 2.783 1.665 0.169 0.357 0.600 0.400 CB 1.243 M: 6 10.089 1.898 0.265 0.781 1.000 0.800 N 1.467 N: 6 9.823 1.941 0.213 0.884 1.000 1.000 CB 1.348 7 residues pruned to eliminate duplicates O: 9 9.311 2.066 0.348 0.473 0.875 0.625 CB 1.388 9 residues pruned to eliminate duplicates P: 10 7.094 1.512 0.471 0.632 0.889 0.667 N 1.056 Q: 9 8.320 2.055 0.372 0.825 0.875 0.625 CB 0.899 9 residues pruned to eliminate duplicates R: 12 8.497 1.916 0.153 0.716 0.909 0.727 CB 1.050 S: 8 14.011 1.924 0.582 0.783 1.000 0.714 CB 1.356 T: 6 3.128 1.670 0.412 0.301 0.800 0.400 CB 0.926 U: 12 11.915 1.909 0.671 0.774 0.636 0.545 CB 1.389 V: 10 8.825 2.052 0.185 0.787 0.889 0.667 CB 1.057 10 residues pruned to eliminate duplicates W: 8 10.873 1.938 0.420 0.710 0.857 0.714 CB 1.440 8 residues pruned to eliminate duplicates X: 8 12.872 1.910 0.515 0.809 0.857 0.714 N 1.498 Y: 7 5.927 2.088 0.297 0.357 0.667 0.500 CB 1.564 Z: 9 5.796 1.920 0.199 0.362 0.750 0.500 N 1.377 Z: 6 3.721 1.725 0.778 0.599 0.800 0.800 CB 0.617 Z: 9 3.394 1.796 0.377 0.333 0.625 0.375 CB 0.931 Z: 8 9.023 1.836 0.586 0.721 0.857 0.857 CB 1.119 8 residues pruned to eliminate duplicates Z: 6 11.957 1.940 0.447 0.823 1.000 1.000 CB 1.440 Z: 11 10.740 1.816 0.273 0.741 0.900 0.500 CB 1.315 12 residues pruned to eliminate duplicates Z: 9 17.044 2.184 0.670 0.770 0.875 0.875 CB 1.487 9 residues pruned to eliminate duplicates Z: 8 8.572 1.948 0.194 0.763 0.857 0.714 CB 1.287 8 residues pruned to eliminate duplicates Z: 11 5.825 1.727 0.125 0.517 1.000 0.700 CB 0.932 Z: 7 6.512 2.034 0.384 0.625 0.667 0.500 CB 1.260 Z: 8 3.428 1.886 0.088 0.545 0.714 0.429 O 0.847 8 residues pruned to eliminate duplicates Z: 8 4.133 1.858 0.258 0.586 1.000 0.429 CB 0.615 8 1.908 1.768 1.045 0.071 0.429 0.143 CB 0.814 ? Z: 6 3.412 1.917 0.300 0.298 0.800 0.800 CB 0.959 Z: 7 11.828 2.185 0.304 0.843 1.000 0.833 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 6.678 1.898 0.106 0.560 0.833 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 11 12.803 1.809 0.732 0.841 0.800 0.600 O 1.204 11 residues pruned to eliminate duplicates Z: 7 11.817 2.031 0.247 0.824 1.000 0.833 CB 1.439 7 residues pruned to eliminate duplicates Z: 8 9.476 1.905 0.202 0.511 1.000 0.571 N 1.547 10 residues pruned to eliminate duplicates Z: 12 3.180 1.457 0.312 0.157 0.636 0.273 CB 1.199 Z: 7 12.907 1.876 0.611 0.819 1.000 0.833 N 1.322 6 residues pruned to eliminate duplicates Z: 10 5.685 1.675 0.275 0.411 0.778 0.556 CB 1.252 10 residues pruned to eliminate duplicates Z: 11 13.230 1.831 0.539 0.786 0.900 0.600 N 1.283 Z: 7 10.300 1.727 0.429 0.851 1.000 0.500 N 1.262 7 residues pruned to eliminate duplicates Z: 11 14.602 1.917 0.443 0.721 0.900 0.300 O 1.518 11 residues pruned to eliminate duplicates Z: 10 4.949 2.000 0.143 0.388 0.667 0.556 CB 1.220 11 residues pruned to eliminate duplicates Z: 10 9.218 1.741 0.195 0.771 1.000 0.667 CB 1.162 Z: 10 3.756 1.751 0.030 0.439 0.889 0.556 CB 0.832 Z: 7 5.208 1.739 0.096 0.800 0.833 0.667 CB 1.029 Z: 9 5.824 1.719 0.024 0.598 0.875 0.750 CB 1.217 Z: 8 13.222 1.872 0.641 0.708 1.000 0.857 CB 1.347 8 residues pruned to eliminate duplicates Z: 11 12.901 1.976 0.517 0.731 1.000 0.600 CB 1.105 12 residues pruned to eliminate duplicates Z: 6 5.749 1.638 -0.113 0.868 1.000 1.000 CB 1.293 Z: 7 2.462 1.577 0.615 0.103 0.833 0.667 CB 0.785 Z: 7 3.110 1.677 0.345 0.244 0.667 0.333 CB 1.135 Z: 13 6.504 1.804 0.220 0.434 0.833 0.333 CB 1.096 Z: 16 9.471 1.997 0.106 0.414 0.800 0.267 CB 1.513 Z: 6 5.350 1.681 0.222 0.779 0.800 0.400 CB 1.138 Z: 10 5.646 1.728 0.058 0.697 0.889 0.667 CB 0.968 9 residues pruned to eliminate duplicates Z: 11 4.807 1.605 0.219 0.277 0.800 0.300 N 1.250 Z: 11 8.155 1.966 0.203 0.560 0.800 0.700 CB 1.285 Z: 7 5.965 1.758 0.564 0.272 1.000 0.500 CB 1.148 Z: 7 11.933 2.072 0.159 0.861 1.000 0.833 CB 1.490 6 residues pruned to eliminate duplicates 6 0.855 1.209 0.164 0.290 0.400 0.400 N 0.859 ? Z: 7 4.617 1.893 0.483 0.603 0.667 0.500 CB 0.913 Z: 11 11.679 1.802 0.401 0.769 1.000 0.700 CB 1.152 10 residues pruned to eliminate duplicates Z: 20 14.931 2.051 0.632 0.572 0.842 0.526 CB 1.133 18 residues pruned to eliminate duplicates Z: 11 8.396 1.848 0.196 0.645 0.900 0.600 CB 1.166 Z: 6 2.698 1.821 -0.137 0.452 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 9 3.961 1.673 -0.081 0.347 0.875 0.375 CB 1.229 Z: 10 11.021 1.686 0.544 0.663 0.889 0.667 CB 1.366 Z: 6 4.446 1.798 0.174 0.534 0.800 0.400 CB 1.139 6 residues pruned to eliminate duplicates Z: 6 7.988 1.739 0.219 0.885 1.000 1.000 O 1.217 9 residues pruned to eliminate duplicates Z: 13 5.788 1.872 0.456 0.180 0.667 0.417 CB 1.351 10 residues pruned to eliminate duplicates Z: 7 3.744 1.678 0.112 0.571 1.000 0.500 CB 0.765 Z: 13 11.020 1.791 0.219 0.746 1.000 0.583 CB 1.170 13 residues pruned to eliminate duplicates Z: 10 13.592 2.116 0.319 0.764 1.000 0.556 CB 1.284 19 residues pruned to eliminate duplicates Z: 8 14.743 1.873 0.797 0.793 1.000 0.714 CB 1.281 8 residues pruned to eliminate duplicates Z: 6 3.859 1.573 0.337 0.831 1.000 1.000 CB 0.617 6 residues pruned to eliminate duplicates Z: 7 7.538 1.951 0.636 0.675 0.667 0.333 CB 1.232 Z: 7 11.709 1.938 0.168 0.713 1.000 0.667 O 1.741 Z: 13 9.167 1.724 0.531 0.801 0.750 0.667 CB 1.028 13 residues pruned to eliminate duplicates Z: 8 6.226 1.881 0.164 0.371 1.000 0.714 CB 1.235 Z: 13 14.595 1.732 0.543 0.684 1.000 0.583 O 1.332 9 residues pruned to eliminate duplicates Z: 9 11.457 2.042 0.514 0.896 1.000 0.875 CB 0.939 9 residues pruned to eliminate duplicates Z: 8 2.070 1.428 0.596 0.408 0.571 0.286 CB 0.662 Z: 6 6.496 1.915 0.325 0.449 0.800 0.600 CB 1.507 Z: 8 11.627 2.081 0.193 0.876 1.000 0.857 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 6.956 1.740 0.577 0.350 1.000 0.500 N 1.218 Z: 10 6.649 1.897 0.247 0.482 0.889 0.556 CB 1.074 Z: 7 5.879 1.862 0.280 0.614 0.833 0.500 CB 1.084 Z: 6 3.724 1.674 0.290 0.471 0.600 0.400 CB 1.323 Z: 9 4.092 1.588 0.509 0.353 0.625 0.500 CB 1.132 Z: 7 9.006 2.083 0.132 0.539 0.833 0.333 O 1.802 6 residues pruned to eliminate duplicates Z: 7 2.829 1.547 0.389 0.276 1.000 0.333 CB 0.693 7 residues pruned to eliminate duplicates Z: 6 5.732 1.708 0.489 0.492 0.800 0.600 CB 1.270 Z: 7 14.260 1.767 0.684 0.857 1.000 1.000 N 1.442 7 residues pruned to eliminate duplicates Z: 14 9.381 1.542 0.716 0.531 0.769 0.385 N 1.240 Z: 6 8.755 2.194 0.064 0.820 0.800 0.800 N 1.588 6 residues pruned to eliminate duplicates Z: 9 3.889 1.596 0.369 0.401 0.750 0.500 CB 0.931 Z: 16 10.529 1.917 0.379 0.343 0.800 0.400 CB 1.526 16 residues pruned to eliminate duplicates Z: 7 3.179 1.703 0.070 0.335 0.833 0.500 O 1.024 Z: 10 3.305 1.662 0.298 0.075 1.000 0.333 CB 0.888 Z: 6 2.644 1.577 0.213 0.479 0.800 0.400 CB 0.789 Z: 9 13.556 1.862 0.545 0.809 1.000 1.000 N 1.273 9 residues pruned to eliminate duplicates Z: 7 5.709 1.957 0.351 0.380 0.833 0.500 CB 1.202 Z: 6 4.574 1.597 0.590 0.527 0.800 0.600 CB 0.980 Z: 7 3.249 1.864 0.220 0.398 0.833 0.667 CB 0.780 Z: 7 4.544 2.137 0.228 0.660 0.833 0.667 CB 0.731 Z: 7 5.029 1.789 0.278 0.368 0.833 0.333 CB 1.242 Z: 12 13.547 1.675 0.388 0.836 1.000 0.636 CB 1.316 Z: 7 4.203 1.638 0.491 0.248 0.833 0.333 CB 1.127 Z: 6 6.087 1.684 0.246 0.840 1.000 0.800 O 0.968 6 residues pruned to eliminate duplicates Z: 6 2.842 1.555 -0.014 0.499 0.800 0.400 O 1.037 Z: 8 5.150 1.832 0.681 0.662 0.857 0.571 CB 0.635 18 residues pruned to eliminate duplicates Z: 10 7.233 1.858 0.119 0.495 0.778 0.333 N 1.498 10 residues pruned to eliminate duplicates Z: 8 3.664 1.516 0.888 0.207 1.000 0.286 CB 0.684 Z: 10 17.206 2.001 0.343 0.830 1.000 0.667 N 1.604 10 residues pruned to eliminate duplicates Z: 6 5.555 1.443 0.414 0.870 1.000 1.000 CB 0.889 5 residues pruned to eliminate duplicates Z: 8 4.504 1.761 0.594 0.844 0.857 0.714 CB 0.527 Z: 10 4.782 1.603 0.555 0.461 0.667 0.556 CB 0.998 10 residues pruned to eliminate duplicates Z: 6 2.573 1.640 0.033 0.219 0.800 0.600 CB 1.181 Z: 7 4.132 1.746 0.445 0.246 0.667 0.500 CB 1.344 Z: 11 5.407 1.882 0.118 0.375 0.800 0.400 CB 1.160 11 residues pruned to eliminate duplicates Z: 8 4.932 1.705 0.064 0.402 0.857 0.143 N 1.329 7 residues pruned to eliminate duplicates Z: 9 4.279 1.572 0.590 0.551 0.625 0.625 CB 0.922 9 residues pruned to eliminate duplicates Z: 8 6.603 1.933 0.359 0.601 0.857 0.857 CB 1.007 7 residues pruned to eliminate duplicates Z: 7 5.153 1.719 0.699 0.238 0.833 0.167 CB 1.172 Z: 8 5.452 1.510 0.027 0.781 0.857 0.571 CB 1.211 6 residues pruned to eliminate duplicates Z: 13 14.860 1.732 0.453 0.707 1.000 0.583 CB 1.412 13 residues pruned to eliminate duplicates Z: 9 8.634 1.987 0.130 0.779 0.875 0.750 CB 1.215 9 residues pruned to eliminate duplicates Z: 8 6.049 1.930 0.780 0.800 0.857 0.857 CB 0.598 4 residues pruned to eliminate duplicates Z: 7 4.175 1.812 0.029 0.738 0.833 0.833 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 7.665 1.706 0.590 0.428 1.000 0.400 O 1.362 Z: 9 4.553 1.614 0.166 0.461 0.750 0.625 CB 1.187 Z: 6 6.553 1.912 0.175 0.686 1.000 0.800 CB 1.100 6 residues pruned to eliminate duplicates Z: 7 6.528 1.641 0.186 0.507 1.000 0.667 CA 1.359 Z: 15 7.084 1.629 0.623 0.328 0.786 0.357 CB 1.101 Z: 6 5.218 1.795 0.282 0.344 0.800 0.400 CB 1.500 Z: 7 3.346 1.574 0.342 0.622 0.667 0.500 CB 0.865 Z: 8 4.343 1.679 0.435 0.335 1.000 0.429 CB 0.816 Z: 8 4.334 1.625 0.427 0.303 0.857 0.429 CB 1.027 Z: 10 8.158 1.914 0.434 0.376 0.889 0.556 N 1.271 19 residues pruned to eliminate duplicates Z: 6 6.969 1.834 0.101 0.811 1.000 1.000 CB 1.177 6 residues pruned to eliminate duplicates Z: 13 3.533 1.939 -0.074 0.343 0.667 0.417 CB 1.011 13 residues pruned to eliminate duplicates Z: 8 9.353 1.741 0.588 0.670 0.857 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 6 3.108 1.693 0.023 0.378 0.800 0.400 CB 1.143 Z: 6 3.381 1.509 0.248 0.315 0.800 0.800 N 1.231 Z: 15 9.748 2.101 0.389 0.533 0.929 0.500 CB 0.931 16 residues pruned to eliminate duplicates Z: 9 3.475 1.637 0.049 0.424 0.750 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 8 3.823 1.738 0.316 0.590 1.000 0.571 CB 0.579 7 residues pruned to eliminate duplicates Z: 6 2.024 1.217 0.459 0.288 0.800 0.800 O 0.809 6 1.997 1.327 -0.074 0.420 0.800 0.600 O 0.988 ? Z: 9 6.569 1.915 0.182 0.499 1.000 0.500 CB 1.027 9 residues pruned to eliminate duplicates Z: 6 7.572 1.647 0.340 0.674 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 11 4.414 1.570 0.670 0.219 0.700 0.500 CB 1.058 12 residues pruned to eliminate duplicates Z: 6 2.447 1.453 0.312 0.298 0.800 0.800 CB 0.899 Z: 11 6.531 1.916 0.116 0.481 0.900 0.600 CB 1.094 18 residues pruned to eliminate duplicates Z: 6 3.124 1.509 0.318 0.296 0.800 0.400 CB 1.103 Z: 7 7.906 1.756 0.152 0.679 1.000 1.000 CB 1.352 Z: 6 3.328 1.805 0.089 0.340 1.000 0.800 CB 0.902 6 residues pruned to eliminate duplicates Z: 10 5.338 1.479 1.044 0.285 0.667 0.444 CB 1.124 5 residues pruned to eliminate duplicates Z: 7 2.104 1.475 0.455 0.239 0.500 0.333 CB 1.082 Z: 8 7.143 1.796 0.408 0.791 0.857 0.714 CB 0.965 Z: 7 3.130 1.457 0.651 0.344 0.667 0.500 CB 0.945 Z: 7 12.035 2.122 0.430 0.601 1.000 0.500 CB 1.470 18 residues pruned to eliminate duplicates Z: 9 8.865 1.805 0.190 0.676 0.875 0.500 N 1.418 7 residues pruned to eliminate duplicates Z: 12 9.561 1.854 -0.029 0.620 1.000 0.636 N 1.430 12 residues pruned to eliminate duplicates Z: 11 2.886 1.569 0.047 0.301 0.800 0.400 CB 0.866 Z: 10 4.052 1.331 0.333 0.369 0.889 0.556 N 0.986 Z: 10 3.738 1.444 0.371 0.337 0.778 0.444 O 0.967 Z: 7 3.746 1.927 -0.083 0.307 1.000 0.833 CB 1.073 15 residues pruned to eliminate duplicates 7 1.218 1.283 0.090 0.242 0.667 0.500 CB 0.720 ? Z: 6 2.149 1.591 0.292 0.516 1.000 0.400 CB 0.461 Z: 10 6.777 1.890 0.333 0.524 0.778 0.333 CB 1.125 Z: 6 7.740 2.143 0.287 0.749 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 7 4.053 1.601 0.520 0.296 0.667 0.333 N 1.282 Z: 7 2.823 1.397 0.393 0.310 0.833 0.667 CB 0.877 Z: 8 8.281 1.557 0.610 0.750 0.857 0.571 CB 1.165 8 residues pruned to eliminate duplicates Z: 11 6.504 1.609 0.223 0.698 0.800 0.700 CB 1.091 11 residues pruned to eliminate duplicates Z: 7 4.984 1.853 0.120 0.378 0.833 0.167 CB 1.339 7 residues pruned to eliminate duplicates 8 1.371 1.259 0.243 0.133 0.571 0.286 CA 0.916 ? Z: 11 5.859 1.613 0.340 0.362 0.800 0.500 CB 1.243 Z: 10 8.941 1.872 0.579 0.419 0.778 0.333 CB 1.411 10 residues pruned to eliminate duplicates Z: 7 13.830 1.792 1.024 0.535 1.000 0.833 CB 1.503 Z: 14 5.892 1.506 0.378 0.456 0.692 0.538 N 1.190 Z: 7 2.263 1.509 0.367 0.398 0.500 0.333 N 0.997 Z: 8 3.831 1.829 0.153 0.612 0.857 0.714 CB 0.720 8 residues pruned to eliminate duplicates Z: 11 2.298 1.454 0.781 0.303 0.700 0.200 CB 0.499 Z: 6 2.380 1.381 0.427 0.298 0.600 0.400 CB 1.129 Z: 9 3.604 1.257 0.252 0.368 0.875 0.750 O 1.066 Z: 12 7.919 1.962 0.019 0.748 1.000 0.636 CB 0.957 12 residues pruned to eliminate duplicates Z: 18 7.557 1.684 -0.005 0.473 0.941 0.529 CB 1.194 18 residues pruned to eliminate duplicates Z: 8 6.027 1.577 0.614 0.310 0.857 0.286 N 1.288 Z: 6 3.109 1.428 0.222 0.385 0.800 0.400 N 1.126 5 residues pruned to eliminate duplicates Z: 6 2.823 1.511 0.192 0.300 0.800 0.600 CB 1.096 Z: 7 2.190 1.379 0.297 0.247 0.667 0.333 N 1.003 Z: 8 5.494 1.978 0.082 0.334 0.857 0.714 CB 1.357 Z: 7 4.118 1.710 0.356 0.479 0.667 0.500 N 1.111 7 residues pruned to eliminate duplicates Z: 6 3.737 1.483 0.618 0.576 0.800 0.600 CB 0.809 Z: 10 6.315 1.766 0.064 0.505 0.889 0.667 CB 1.254 Z: 7 7.310 1.820 0.400 0.673 0.833 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 2.255 1.561 0.153 0.517 0.600 0.400 CB 0.918 Z: 11 9.418 1.754 0.220 0.523 1.000 0.600 O 1.362 19 residues pruned to eliminate duplicates Z: 7 6.174 1.754 0.030 0.565 1.000 0.667 N 1.310 6 residues pruned to eliminate duplicates Z: 8 3.153 1.662 0.164 0.304 0.714 0.429 N 1.073 Z: 7 4.274 1.734 0.217 0.426 0.667 0.500 CB 1.339 Z: 7 2.537 1.863 0.176 0.249 0.667 0.500 CB 0.947 Z: 9 6.348 2.005 0.173 0.806 1.000 0.625 CB 0.731 9 residues pruned to eliminate duplicates Z: 8 9.089 1.710 0.788 0.728 0.857 0.714 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 2.539 1.538 0.235 0.228 0.667 0.667 CB 1.125 Z: 12 5.351 1.830 0.155 0.390 0.727 0.545 CB 1.180 Z: 7 3.636 1.295 0.137 0.620 1.000 0.333 CB 0.900 Z: 7 4.746 1.323 0.567 0.487 0.833 0.667 CA 1.137 7 1.761 1.320 0.395 0.356 0.500 0.167 CB 0.913 ? Z: 8 3.452 1.377 0.387 0.367 0.857 0.286 CB 0.919 Z: 6 6.943 1.729 1.083 0.419 0.800 0.600 N 1.173 Z: 9 5.715 1.866 0.121 0.401 0.750 0.250 CB 1.429 9 residues pruned to eliminate duplicates Z: 6 2.283 1.368 -0.060 0.593 1.000 0.600 CB 0.727 9 1.913 1.289 0.252 0.470 0.750 0.375 CB 0.576 ? Z: 8 8.490 1.855 0.251 0.694 1.000 1.000 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 4.004 1.489 0.671 0.289 0.800 0.400 C 1.140 Z: 6 4.059 1.491 0.255 0.450 0.800 0.800 CB 1.277 Z: 8 3.287 1.458 0.261 0.289 0.857 0.286 CB 0.999 Z: 8 4.954 1.544 0.477 0.246 1.000 0.429 CB 1.100 Z: 13 3.365 1.906 0.313 0.226 0.667 0.250 CB 0.802 7 residues pruned to eliminate duplicates Z: 9 3.921 1.413 0.500 0.433 0.750 0.500 CB 0.935 6 1.643 1.323 0.376 0.401 0.600 0.400 CB 0.747 ? Z: 7 2.932 1.441 0.329 0.277 0.667 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 11 3.230 1.626 -0.008 0.222 0.800 0.300 CB 1.096 Z: 12 5.199 1.712 0.190 0.354 0.727 0.455 N 1.239 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 8.953 2.021 0.537 0.662 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 9.388 2.139 0.342 0.625 0.833 0.667 CB 1.424 7 residues pruned to eliminate duplicates Z: 12 8.494 1.870 0.356 0.555 0.909 0.545 N 1.053 7 residues pruned to eliminate duplicates Z: 8 10.318 2.051 0.180 0.804 0.857 0.857 CB 1.442 8 residues pruned to eliminate duplicates Z: 9 10.479 1.914 0.340 0.757 0.875 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 8 4.136 1.609 0.952 0.269 0.571 0.286 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 10.155 1.916 0.450 0.587 0.857 0.571 CB 1.483 8 residues pruned to eliminate duplicates Z: 7 14.177 1.941 0.637 0.800 1.000 0.833 CB 1.402 7 residues pruned to eliminate duplicates Z: 7 3.806 1.230 0.131 0.573 1.000 1.000 N 1.041 6 1.586 1.792 -0.133 0.219 0.800 0.400 CB 0.793 ? Z: 7 4.293 1.613 0.541 0.324 0.667 0.333 CB 1.284 Z: 6 3.601 1.377 0.279 0.466 1.000 0.800 O 0.946 7 residues pruned to eliminate duplicates Z: 7 6.684 1.700 0.201 0.609 1.000 0.667 CB 1.205 6 residues pruned to eliminate duplicates Z: 6 5.222 1.598 1.102 0.365 0.600 0.400 CB 1.339 6 residues pruned to eliminate duplicates Z: 8 5.449 1.721 0.542 0.371 0.857 0.000 CB 1.039 8 residues pruned to eliminate duplicates Z: 6 4.176 1.626 0.536 0.173 0.800 0.200 CB 1.388 6 residues pruned to eliminate duplicates Z: 9 6.550 1.749 0.416 0.281 1.000 0.500 CB 1.197 18 residues pruned to eliminate duplicates Z: 6 4.223 1.540 0.190 0.464 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 12 6.036 1.812 0.147 0.397 0.818 0.545 CB 1.193 12 residues pruned to eliminate duplicates Z: 6 4.112 1.628 0.304 0.411 1.000 1.000 CB 0.950 Z: 10 15.194 1.948 0.466 0.865 1.000 1.000 CB 1.300 9 residues pruned to eliminate duplicates Z: 13 15.141 1.772 0.406 0.849 1.000 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 11 12.550 1.978 0.300 0.817 0.900 0.800 CB 1.303 11 residues pruned to eliminate duplicates Z: 10 12.909 2.108 0.347 0.694 0.889 0.667 CB 1.428 10 residues pruned to eliminate duplicates Z: 10 12.006 2.091 0.366 0.680 0.889 0.444 CB 1.336 10 residues pruned to eliminate duplicates Z: 9 13.817 2.148 0.595 0.727 0.875 0.250 CB 1.328 9 residues pruned to eliminate duplicates Z: 9 16.146 2.157 0.559 0.795 1.000 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 12 9.832 1.934 0.507 0.583 0.818 0.455 CB 1.147 12 residues pruned to eliminate duplicates Z: 18 10.443 1.880 0.105 0.484 0.882 0.529 CB 1.404 18 residues pruned to eliminate duplicates Z: 13 8.678 2.037 0.367 0.375 0.750 0.333 CB 1.370 13 residues pruned to eliminate duplicates Z: 13 9.375 2.066 0.099 0.433 0.833 0.417 CB 1.533 21 residues pruned to eliminate duplicates Z: 10 13.425 1.997 0.260 0.802 1.000 0.778 N 1.365 9 residues pruned to eliminate duplicates Z: 10 14.731 1.700 0.799 0.840 1.000 0.889 N 1.198 12 residues pruned to eliminate duplicates Z: 11 15.470 1.894 0.545 0.715 1.000 0.800 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 16.571 1.950 0.665 0.679 1.000 0.900 CB 1.369 11 residues pruned to eliminate duplicates Z: 10 12.529 1.903 0.462 0.736 1.000 0.889 CB 1.215 10 residues pruned to eliminate duplicates Z: 9 4.220 1.968 -0.155 0.517 0.750 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 8.220 1.930 -0.032 0.698 1.000 1.000 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 9.112 1.947 0.131 0.628 1.000 0.714 CB 1.386 8 residues pruned to eliminate duplicates Z: 9 14.681 1.991 0.595 0.745 1.000 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 11 3.430 1.749 0.067 0.225 0.700 0.400 CB 1.146 Z: 6 3.801 1.864 0.035 0.468 0.600 0.200 O 1.518 6 residues pruned to eliminate duplicates Z: 6 6.775 1.638 0.642 0.553 1.000 0.200 CB 1.070 6 residues pruned to eliminate duplicates Z: 8 9.772 2.158 0.281 0.618 0.857 0.429 CB 1.394 8 residues pruned to eliminate duplicates Z: 19 7.902 1.817 0.523 0.286 0.778 0.278 CB 1.100 8 residues pruned to eliminate duplicates Z: 12 16.116 1.966 0.535 0.834 0.818 0.727 CB 1.476 10 residues pruned to eliminate duplicates Z: 9 24.751 2.212 0.746 0.834 1.000 0.750 CB 1.698 13 residues pruned to eliminate duplicates Z: 9 22.717 2.247 0.590 0.802 1.000 0.625 N 1.727 9 residues pruned to eliminate duplicates Z: 13 10.262 1.982 0.256 0.513 0.917 0.667 N 1.281 13 residues pruned to eliminate duplicates Z: 9 7.837 2.072 0.553 0.523 0.750 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 10.694 2.022 0.642 0.512 0.750 0.500 CB 1.500 9 residues pruned to eliminate duplicates Z: 12 12.050 1.924 0.447 0.613 1.000 0.636 N 1.173 12 residues pruned to eliminate duplicates Z: 12 9.342 1.965 0.684 0.390 0.727 0.545 CB 1.315 12 residues pruned to eliminate duplicates Z: 14 6.736 1.860 0.560 0.293 0.615 0.538 CB 1.320 14 residues pruned to eliminate duplicates Z: 15 6.935 1.823 0.492 0.220 0.714 0.286 CB 1.325 13 residues pruned to eliminate duplicates Z: 8 5.884 1.625 0.583 0.385 0.857 0.714 CB 1.140 8 residues pruned to eliminate duplicates Z: 10 8.244 2.078 0.361 0.477 0.778 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 12.080 2.057 0.483 0.549 0.875 0.750 CB 1.525 12 residues pruned to eliminate duplicates Z: 8 6.907 1.852 0.183 0.563 0.857 0.429 CB 1.308 Z: 8 8.498 1.775 0.200 0.743 1.000 0.714 CB 1.214 7 residues pruned to eliminate duplicates Z: 8 12.647 1.763 0.549 0.694 1.000 0.714 N 1.466 17 residues pruned to eliminate duplicates Z: 7 11.034 2.073 0.322 0.532 1.000 0.667 CB 1.594 7 residues pruned to eliminate duplicates Z: 7 9.458 2.109 0.284 0.587 0.833 0.333 CB 1.574 7 residues pruned to eliminate duplicates Z: 8 5.251 1.778 0.394 0.323 0.857 0.286 CB 1.134 13 residues pruned to eliminate duplicates Z: 6 5.970 1.552 0.552 0.743 1.000 1.000 CB 0.892 7 residues pruned to eliminate duplicates Z: 9 9.622 1.730 0.550 0.677 0.875 0.750 N 1.231 9 residues pruned to eliminate duplicates Z: 8 6.447 1.711 0.373 0.571 0.857 0.571 N 1.130 8 residues pruned to eliminate duplicates Z: 14 5.666 1.773 0.150 0.419 0.769 0.462 CB 1.090 10 residues pruned to eliminate duplicates Z: 8 4.542 1.704 -0.190 0.848 1.000 0.857 CB 0.923 8 residues pruned to eliminate duplicates Z: 6 3.775 1.907 -0.270 0.615 1.000 0.800 CB 1.088 6 residues pruned to eliminate duplicates Z: 12 5.407 1.677 0.118 0.522 0.818 0.364 CB 1.040 18 residues pruned to eliminate duplicates Z: 8 5.769 1.627 0.197 0.718 0.857 0.714 CB 1.072 8 residues pruned to eliminate duplicates Z: 6 9.557 1.770 0.926 0.494 1.000 0.600 N 1.261 6 residues pruned to eliminate duplicates Z: 10 6.750 1.778 0.442 0.450 0.667 0.556 CB 1.386 10 residues pruned to eliminate duplicates Z: 7 9.499 1.997 0.634 0.764 0.667 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 12 11.064 1.832 0.604 0.509 0.818 0.545 CB 1.375 12 residues pruned to eliminate duplicates Z: 11 11.799 1.877 0.593 0.689 0.800 0.500 CB 1.311 12 residues pruned to eliminate duplicates Z: 12 14.004 1.676 0.753 0.735 0.818 0.455 O 1.423 11 residues pruned to eliminate duplicates Z: 12 17.970 1.810 0.720 0.758 1.000 0.636 CB 1.383 13 residues pruned to eliminate duplicates Z: 13 10.651 1.721 0.574 0.674 0.750 0.583 CB 1.288 12 residues pruned to eliminate duplicates Z: 7 12.708 1.936 0.397 0.821 1.000 0.833 CB 1.452 7 residues pruned to eliminate duplicates Z: 7 7.925 1.860 0.058 0.672 1.000 0.833 CB 1.402 7 residues pruned to eliminate duplicates Z: 9 5.662 1.734 0.240 0.425 0.875 0.500 CB 1.150 9 residues pruned to eliminate duplicates Z: 7 7.082 1.993 0.280 0.495 0.667 0.500 N 1.708 7 residues pruned to eliminate duplicates Z: 6 8.024 1.964 0.006 0.766 1.000 0.600 N 1.435 6 residues pruned to eliminate duplicates Z: 8 3.042 1.818 0.359 0.162 0.571 0.143 CB 1.231 8 residues pruned to eliminate duplicates Z: 9 4.125 1.655 0.307 0.269 0.750 0.250 N 1.169 9 residues pruned to eliminate duplicates Z: 11 8.568 1.817 0.570 0.454 0.800 0.500 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 4.482 1.702 0.563 0.224 0.667 0.333 CB 1.163 10 residues pruned to eliminate duplicates Z: 9 3.570 1.763 0.177 0.272 0.625 0.500 CB 1.260 9 residues pruned to eliminate duplicates Z: 16 8.058 1.742 0.638 0.371 0.733 0.400 CB 1.141 17 residues pruned to eliminate duplicates Z: 7 10.404 1.824 0.285 0.826 1.000 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 9 8.703 1.855 0.424 0.574 0.750 0.500 N 1.445 9 residues pruned to eliminate duplicates Z: 11 8.362 1.780 0.488 0.450 0.800 0.400 CB 1.314 11 residues pruned to eliminate duplicates Z: 12 8.987 1.797 0.584 0.542 0.818 0.636 CB 1.116 14 residues pruned to eliminate duplicates Z: 8 5.811 1.507 -0.024 0.800 1.000 0.286 CB 1.149 Z: 7 5.949 1.732 0.468 0.488 0.667 0.500 CB 1.450 7 residues pruned to eliminate duplicates Z: 7 6.369 1.823 0.473 0.732 0.833 0.167 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 4.245 1.721 0.643 0.566 0.714 0.429 CB 0.745 8 residues pruned to eliminate duplicates Z: 9 10.325 1.939 0.696 0.648 0.875 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 11 12.773 1.776 0.698 0.715 0.900 0.400 CB 1.224 10 residues pruned to eliminate duplicates Z: 10 14.300 1.910 0.631 0.720 0.889 0.333 CB 1.410 11 residues pruned to eliminate duplicates Z: 10 9.682 1.828 0.466 0.724 0.778 0.333 CB 1.265 9 residues pruned to eliminate duplicates Z: 11 17.761 1.859 0.701 0.707 1.000 0.700 CB 1.471 11 residues pruned to eliminate duplicates Z: 10 16.700 1.864 0.714 0.769 1.000 0.778 CB 1.373 10 residues pruned to eliminate duplicates Z: 14 10.361 1.765 0.547 0.536 0.846 0.692 CB 1.201 14 residues pruned to eliminate duplicates Z: 9 5.792 1.810 0.446 0.397 0.750 0.625 N 1.164 9 residues pruned to eliminate duplicates Z: 12 10.401 1.900 0.602 0.469 0.727 0.364 CB 1.462 12 residues pruned to eliminate duplicates Z: 10 5.028 1.820 0.248 0.310 0.778 0.556 CB 1.171 10 residues pruned to eliminate duplicates Z: 12 12.110 2.023 0.501 0.613 0.818 0.636 CB 1.321 13 residues pruned to eliminate duplicates Z: 12 13.853 1.874 0.457 0.807 0.909 0.455 CB 1.287 12 residues pruned to eliminate duplicates Z: 9 15.801 2.062 0.566 0.682 1.000 0.250 N 1.464 9 residues pruned to eliminate duplicates Z: 12 11.314 1.957 0.466 0.698 0.909 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 11 11.664 2.000 0.562 0.665 0.800 0.600 N 1.267 11 residues pruned to eliminate duplicates Z: 10 19.780 2.082 0.646 0.778 1.000 0.667 CB 1.507 11 residues pruned to eliminate duplicates Z: 12 14.007 1.950 0.382 0.838 0.818 0.727 CB 1.432 12 residues pruned to eliminate duplicates Z: 13 10.816 1.831 0.528 0.644 0.833 0.500 CB 1.170 13 residues pruned to eliminate duplicates Z: 6 3.345 1.582 0.469 0.490 0.600 0.400 N 1.083 Z: 6 6.114 1.907 0.057 0.650 0.800 0.600 CB 1.474 12 residues pruned to eliminate duplicates Z: 14 5.342 1.723 0.349 0.330 0.692 0.231 CB 1.109 21 residues pruned to eliminate duplicates Z: 6 6.019 2.081 0.269 0.658 0.800 0.800 CB 1.101 6 residues pruned to eliminate duplicates Z: 15 7.195 1.947 0.379 0.393 0.786 0.357 CB 1.021 15 residues pruned to eliminate duplicates Z: 9 8.332 2.078 0.397 0.474 0.875 0.500 CB 1.191 5 residues pruned to eliminate duplicates Z: 10 8.064 1.894 0.255 0.581 0.778 0.667 CB 1.344 15 residues pruned to eliminate duplicates Z: 6 3.245 1.473 0.205 0.737 1.000 0.400 CB 0.661 6 residues pruned to eliminate duplicates Z: 6 3.506 1.820 -0.067 0.604 1.000 0.800 CB 0.836 5 residues pruned to eliminate duplicates Z: 7 8.480 1.602 0.346 0.761 1.000 0.667 N 1.273 6 residues pruned to eliminate duplicates Z: 9 6.324 1.573 0.281 0.556 0.875 0.500 O 1.201 6 residues pruned to eliminate duplicates Z: 12 6.602 1.776 0.376 0.391 0.727 0.273 CB 1.257 12 residues pruned to eliminate duplicates Z: 13 7.535 1.832 0.491 0.498 0.750 0.167 CB 1.063 13 residues pruned to eliminate duplicates Z: 7 9.292 1.802 0.521 0.763 0.833 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 6.785 1.928 0.289 0.642 0.667 0.333 N 1.465 7 residues pruned to eliminate duplicates Z: 13 6.062 1.962 0.093 0.500 0.667 0.417 CB 1.224 13 residues pruned to eliminate duplicates Z: 11 7.476 1.990 0.488 0.470 0.700 0.300 CB 1.175 18 residues pruned to eliminate duplicates Z: 13 6.987 1.937 0.469 0.364 0.667 0.333 CB 1.231 11 residues pruned to eliminate duplicates Z: 11 6.662 1.818 0.152 0.590 0.800 0.300 CB 1.154 13 residues pruned to eliminate duplicates Z: 9 9.173 1.993 0.535 0.601 0.750 0.375 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 6.540 2.019 0.136 0.590 0.833 0.000 CB 1.282 7 residues pruned to eliminate duplicates Z: 17 7.688 1.964 0.312 0.270 0.688 0.250 CB 1.408 17 residues pruned to eliminate duplicates Z: 8 3.784 1.568 -0.048 0.358 0.857 0.286 CB 1.302 8 residues pruned to eliminate duplicates Z: 15 4.372 2.021 0.209 0.271 0.571 0.143 CB 1.086 15 residues pruned to eliminate duplicates Z: 9 4.966 2.062 0.187 0.283 0.750 0.250 CB 1.222 9 residues pruned to eliminate duplicates Z: 15 14.110 2.016 0.305 0.558 0.857 0.786 CB 1.581 15 residues pruned to eliminate duplicates Z: 19 4.904 1.653 0.400 0.128 0.611 0.222 CB 1.301 Z: 11 5.226 1.819 0.520 0.214 0.600 0.300 O 1.394 11 residues pruned to eliminate duplicates Z: 15 14.028 1.953 0.539 0.585 0.786 0.500 O 1.463 34 residues pruned to eliminate duplicates Z: 16 11.933 1.866 0.252 0.544 0.867 0.467 CB 1.458 14 residues pruned to eliminate duplicates Z: 12 22.915 2.047 0.615 0.825 0.909 0.727 CB 1.736 13 residues pruned to eliminate duplicates Z: 10 13.358 1.947 0.456 0.862 0.889 0.889 O 1.298 10 residues pruned to eliminate duplicates Z: 10 11.960 2.201 0.484 0.528 0.778 0.556 CB 1.525 10 residues pruned to eliminate duplicates Z: 14 15.440 2.071 0.430 0.505 0.846 0.462 CB 1.701 14 residues pruned to eliminate duplicates Z: 11 16.049 2.136 0.681 0.586 0.800 0.400 CB 1.627 11 residues pruned to eliminate duplicates Z: 13 19.918 2.078 0.524 0.705 0.917 0.750 CB 1.645 13 residues pruned to eliminate duplicates Z: 12 20.013 1.956 0.780 0.813 0.818 0.455 CB 1.613 12 residues pruned to eliminate duplicates Z: 11 19.174 2.018 0.697 0.754 0.900 0.600 N 1.569 11 residues pruned to eliminate duplicates Z: 8 5.093 1.826 0.490 0.353 0.714 0.143 N 1.161 Z: 9 7.166 1.738 0.423 0.548 0.875 0.625 N 1.117 16 residues pruned to eliminate duplicates Z: 7 5.961 1.904 0.465 0.646 0.667 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 5.871 1.846 0.938 0.415 0.833 0.500 CB 0.879 7 residues pruned to eliminate duplicates Z: 13 8.208 1.812 0.463 0.400 0.917 0.500 CB 1.084 15 residues pruned to eliminate duplicates Z: 10 8.253 1.844 0.663 0.615 1.000 0.556 CB 0.804 11 residues pruned to eliminate duplicates Z: 7 7.436 1.895 0.660 0.514 0.833 0.333 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 5.382 1.717 0.606 0.509 0.857 0.286 CB 0.853 8 residues pruned to eliminate duplicates Z: 9 6.451 1.950 0.471 0.557 0.875 0.250 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 8.605 1.965 0.130 0.623 0.800 0.400 CB 1.364 19 residues pruned to eliminate duplicates Z: 9 10.134 1.788 0.265 0.567 1.000 0.500 CB 1.485 9 residues pruned to eliminate duplicates Z: 10 9.177 2.091 0.208 0.531 0.778 0.444 CB 1.510 11 residues pruned to eliminate duplicates Z: 6 13.015 1.894 0.521 0.763 1.000 0.600 CB 1.599 6 residues pruned to eliminate duplicates Z: 9 7.758 2.027 0.233 0.433 0.750 0.500 CB 1.569 9 residues pruned to eliminate duplicates Z: 13 11.586 1.911 0.370 0.567 0.833 0.417 CB 1.438 13 residues pruned to eliminate duplicates Z: 13 11.256 1.901 0.453 0.552 0.750 0.333 CB 1.492 12 residues pruned to eliminate duplicates Z: 9 14.646 1.908 0.638 0.770 1.000 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 7 14.650 1.954 0.653 0.809 1.000 0.667 CB 1.414 7 residues pruned to eliminate duplicates Z: 8 2.116 1.634 0.257 0.082 0.857 0.000 CB 0.780 Z: 11 8.521 1.884 0.335 0.504 0.900 0.600 CB 1.186 26 residues pruned to eliminate duplicates Z: 15 6.766 1.726 0.428 0.561 0.857 0.571 CB 0.807 15 residues pruned to eliminate duplicates Z: 10 5.480 1.814 0.187 0.458 0.778 0.222 CB 1.138 10 residues pruned to eliminate duplicates Z: 13 7.392 1.884 0.225 0.428 0.833 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 15 10.689 2.036 0.378 0.531 0.857 0.500 CB 1.152 15 residues pruned to eliminate duplicates Z: 12 7.433 1.987 0.143 0.451 0.909 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 12 13.463 2.087 0.378 0.682 1.000 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 11 13.735 2.029 0.405 0.729 1.000 0.700 CB 1.240 11 residues pruned to eliminate duplicates Z: 13 11.597 1.990 0.325 0.615 0.917 0.583 CB 1.241 13 residues pruned to eliminate duplicates Z: 16 13.073 2.031 0.397 0.501 0.933 0.533 CB 1.273 16 residues pruned to eliminate duplicates Z: 13 10.377 1.864 0.296 0.720 0.917 0.833 CB 1.109 13 residues pruned to eliminate duplicates Z: 11 6.409 1.613 0.188 0.566 0.900 0.600 N 1.103 11 residues pruned to eliminate duplicates Z: 8 4.684 1.670 0.309 0.324 0.857 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 5.406 1.786 0.547 0.454 0.714 0.286 N 1.085 8 residues pruned to eliminate duplicates Z: 11 10.282 1.698 0.426 0.628 0.900 0.600 N 1.322 11 residues pruned to eliminate duplicates Z: 13 10.639 1.662 0.459 0.718 1.000 0.583 CB 1.040 14 residues pruned to eliminate duplicates Z: 12 12.056 1.662 0.548 0.670 1.000 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 13 9.668 1.716 0.701 0.458 0.750 0.333 CB 1.330 13 residues pruned to eliminate duplicates Z: 7 2.356 1.824 0.441 0.190 0.500 0.333 N 1.061 7 residues pruned to eliminate duplicates Z: 8 3.462 1.782 0.414 0.128 0.714 0.286 N 1.158 8 residues pruned to eliminate duplicates Z: 8 4.548 1.792 0.420 0.376 0.714 0.286 N 1.080 8 residues pruned to eliminate duplicates Z: 9 4.749 1.713 -0.016 0.564 0.750 0.125 N 1.248 8 residues pruned to eliminate duplicates Z: 9 6.755 1.736 0.121 0.714 0.750 0.625 CB 1.349 13 residues pruned to eliminate duplicates Z: 11 7.957 1.632 0.150 0.678 0.900 0.600 N 1.265 11 residues pruned to eliminate duplicates Z: 7 8.384 1.808 0.082 0.703 1.000 0.667 N 1.455 7 residues pruned to eliminate duplicates Z: 9 9.403 1.776 0.297 0.663 1.000 0.250 CB 1.240 11 residues pruned to eliminate duplicates Z: 9 8.188 1.665 0.215 0.740 1.000 0.625 N 1.154 9 residues pruned to eliminate duplicates Z: 7 5.102 1.566 0.476 0.620 1.000 0.333 CB 0.804 7 residues pruned to eliminate duplicates Z: 8 5.747 1.712 0.322 0.708 0.714 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 10 3.964 1.735 0.547 0.306 0.444 0.333 CB 1.374 Z: 7 2.050 1.519 0.072 0.215 0.667 0.333 CB 1.079 7 residues pruned to eliminate duplicates Z: 6 2.898 1.634 0.236 0.318 0.600 0.000 CB 1.307 6 residues pruned to eliminate duplicates 364 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 7 D: 7 E: 8 F: 11 G: 7 H: 8 I: 6 J: 9 K: 6 L: 9 M: 12 N: 17 O: 11 P: 7 Q: 15 R: 9 S: 11 T: 14 U: 13 V: 7 W: 11 X: 8 Y: 11 Z: 10 Z: 11 Z: 7 Z: 20 Z: 12 Z: 10 Z: 12 Z: 16 Z: 14 Z: 9 CC for partial structure against native data = 13.07 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.483, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.582, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4219 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 920 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.206 2.018 0.307 0.772 0.857 0.714 CB 1.472 B: 8 14.280 2.132 0.476 0.834 0.857 0.857 CB 1.501 C: 10 16.742 1.945 0.931 0.722 0.778 0.556 N 1.563 8 residues pruned to eliminate duplicates D: 7 4.843 1.930 0.654 0.695 0.833 0.667 CB 0.622 E: 9 7.792 2.110 0.132 0.436 1.000 0.500 CB 1.232 7 1.824 1.890 -0.067 0.356 0.833 0.333 CB 0.592 ? F: 12 9.289 2.067 0.231 0.545 0.818 0.727 CB 1.287 G: 9 20.419 2.104 0.738 0.906 1.000 1.000 CB 1.404 H: 9 2.207 1.825 0.071 0.310 0.625 0.250 CB 0.788 I: 13 11.965 1.916 0.291 0.705 0.917 0.583 CB 1.264 J: 10 10.303 2.098 0.476 0.444 0.889 0.444 CB 1.321 K: 12 19.578 2.015 0.507 0.759 0.909 0.636 N 1.697 10 residues pruned to eliminate duplicates L: 11 11.884 2.119 0.580 0.428 0.900 0.600 CB 1.344 10 residues pruned to eliminate duplicates M: 21 14.271 2.155 0.262 0.589 0.900 0.350 CB 1.198 22 residues pruned to eliminate duplicates N: 7 4.369 1.843 0.098 0.366 0.833 0.500 O 1.222 O: 6 9.199 1.835 0.127 0.834 1.000 0.800 CA 1.492 P: 9 13.179 2.035 0.257 0.799 1.000 0.750 CB 1.402 Q: 8 13.637 1.977 0.626 0.766 0.857 0.857 O 1.478 8 residues pruned to eliminate duplicates R: 7 4.303 1.770 0.044 0.749 0.833 0.500 CB 0.913 S: 8 12.984 2.263 0.379 0.860 0.857 0.857 CB 1.349 8 residues pruned to eliminate duplicates T: 21 13.907 2.097 0.502 0.503 0.800 0.500 CB 1.230 21 residues pruned to eliminate duplicates U: 6 7.098 1.844 0.264 0.705 0.800 0.600 CB 1.413 6 residues pruned to eliminate duplicates V: 14 11.351 1.961 0.285 0.482 0.846 0.308 CB 1.502 W: 12 10.599 1.840 0.315 0.754 1.000 0.636 CB 1.053 X: 7 12.359 1.822 0.302 0.847 1.000 0.833 CB 1.578 Y: 10 10.326 1.978 0.236 0.797 0.889 0.556 CB 1.221 Z: 7 6.930 1.938 0.118 0.713 0.833 0.667 CB 1.291 Z: 6 5.150 1.867 0.289 0.666 0.600 0.600 O 1.369 6 residues pruned to eliminate duplicates Z: 12 4.048 1.729 0.238 0.340 0.727 0.364 CB 0.933 Z: 13 6.420 1.848 0.255 0.477 0.750 0.500 CB 1.091 13 residues pruned to eliminate duplicates Z: 8 5.458 2.008 -0.046 0.682 0.857 0.571 CB 1.063 Z: 9 4.527 1.808 -0.045 0.669 0.875 0.625 CB 0.906 Z: 12 8.107 1.758 0.389 0.443 0.727 0.364 O 1.460 12 residues pruned to eliminate duplicates Z: 11 9.454 1.959 0.502 0.592 0.600 0.300 N 1.550 11 residues pruned to eliminate duplicates Z: 7 6.276 2.132 0.342 0.857 0.833 0.833 CB 0.792 Z: 6 7.260 2.260 -0.051 0.762 1.000 0.600 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 5.287 1.947 0.119 0.536 0.833 0.667 CB 1.148 9 residues pruned to eliminate duplicates Z: 10 14.759 2.033 0.797 0.839 1.000 0.778 CB 1.006 Z: 10 10.960 1.829 0.564 0.661 0.889 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 7 8.451 1.898 0.398 0.588 1.000 0.500 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 8.418 1.871 0.486 0.628 1.000 0.429 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 10.157 2.016 0.408 0.757 0.875 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 6 5.061 1.457 0.759 0.800 1.000 1.000 CB 0.679 Z: 6 5.975 2.146 0.357 0.622 0.800 0.600 CB 1.022 Z: 6 7.240 1.835 0.094 0.826 1.000 0.800 CB 1.217 Z: 19 19.077 2.133 0.715 0.603 0.944 0.500 CB 1.180 20 residues pruned to eliminate duplicates Z: 8 3.780 1.994 -0.037 0.594 0.571 0.429 CB 1.190 Z: 7 3.295 2.005 0.091 0.493 0.833 0.667 CB 0.743 Z: 10 8.441 1.904 0.121 0.834 1.000 0.556 CB 0.989 Z: 6 4.280 1.840 0.551 0.575 0.800 0.600 CB 0.780 6 residues pruned to eliminate duplicates Z: 7 9.159 2.096 0.536 0.757 0.833 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 17 6.600 1.824 0.270 0.311 0.688 0.188 CB 1.278 15 residues pruned to eliminate duplicates Z: 7 11.471 1.835 0.269 0.883 1.000 1.000 CB 1.454 7 residues pruned to eliminate duplicates Z: 11 2.529 1.587 0.666 0.147 0.500 0.300 CB 0.936 Z: 6 2.300 1.430 0.781 0.275 0.600 0.400 O 0.869 Z: 6 4.503 1.601 0.057 0.800 1.000 0.400 CB 0.915 Z: 6 2.953 1.555 0.506 0.493 0.600 0.600 CB 0.947 Z: 10 3.241 1.591 0.399 0.246 0.778 0.444 CB 0.837 Z: 7 3.585 1.957 0.080 0.705 0.833 0.833 CB 0.690 8 1.943 1.854 -0.105 0.205 0.571 0.286 CB 1.099 ? Z: 11 12.362 2.077 0.649 0.338 0.900 0.600 CB 1.512 11 residues pruned to eliminate duplicates Z: 6 3.516 1.760 0.813 0.619 0.800 0.400 CB 0.551 6 residues pruned to eliminate duplicates Z: 11 3.055 1.868 0.331 0.429 0.800 0.400 CB 0.522 11 residues pruned to eliminate duplicates Z: 8 4.541 2.124 -0.151 0.705 1.000 0.429 CB 0.789 8 residues pruned to eliminate duplicates Z: 11 12.227 1.699 0.570 0.799 1.000 0.600 O 1.116 11 residues pruned to eliminate duplicates Z: 11 15.322 2.046 0.645 0.637 0.900 0.800 CB 1.407 11 residues pruned to eliminate duplicates Z: 6 3.058 1.592 -0.136 0.632 0.800 0.600 O 1.098 Z: 6 3.346 1.744 0.002 0.572 1.000 0.600 CB 0.798 7 1.898 1.695 0.028 0.385 0.833 0.667 CB 0.603 ? Z: 8 8.730 1.738 0.581 0.831 1.000 0.571 CB 0.902 Z: 11 15.170 1.906 0.489 0.806 1.000 0.900 N 1.294 9 residues pruned to eliminate duplicates Z: 7 6.373 1.855 0.197 0.466 0.833 0.833 N 1.455 Z: 13 9.931 1.653 0.467 0.737 0.917 0.583 CB 1.042 Z: 11 3.422 1.840 0.393 0.290 0.700 0.400 CB 0.763 11 residues pruned to eliminate duplicates Z: 12 14.995 1.980 0.633 0.762 0.727 0.455 CB 1.523 11 residues pruned to eliminate duplicates Z: 10 13.759 1.978 0.551 0.857 0.889 0.556 CB 1.240 12 residues pruned to eliminate duplicates Z: 7 9.920 1.942 0.965 0.722 0.833 0.500 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 4.903 1.744 0.354 0.434 0.800 0.600 CB 1.243 Z: 7 6.729 1.594 0.391 0.818 0.833 0.833 N 1.128 7 residues pruned to eliminate duplicates Z: 10 10.750 1.990 0.355 0.755 0.889 0.778 CB 1.192 10 residues pruned to eliminate duplicates Z: 10 12.472 1.717 0.465 0.696 1.000 0.667 O 1.382 9 residues pruned to eliminate duplicates Z: 11 14.220 1.965 0.400 0.709 1.000 0.500 CB 1.351 10 residues pruned to eliminate duplicates Z: 6 3.771 1.778 0.631 0.427 1.000 0.400 CB 0.627 Z: 10 6.106 1.824 0.000 0.419 0.889 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 11 4.318 1.783 0.298 0.475 0.700 0.600 CB 0.864 Z: 11 7.684 1.723 0.653 0.787 0.800 0.600 CB 0.829 11 residues pruned to eliminate duplicates Z: 9 7.704 1.821 0.197 0.803 0.875 0.750 CB 1.096 7 residues pruned to eliminate duplicates Z: 11 9.486 1.790 0.491 0.844 0.900 0.700 CB 0.929 11 residues pruned to eliminate duplicates Z: 7 2.440 1.805 -0.221 0.413 0.833 0.333 CB 0.931 7 residues pruned to eliminate duplicates Z: 7 5.885 1.472 0.577 0.525 0.833 0.500 CB 1.211 6 1.578 1.409 0.401 0.288 0.600 0.600 CB 0.756 ? Z: 10 5.646 1.624 0.327 0.441 0.889 0.444 CB 1.044 6 residues pruned to eliminate duplicates Z: 13 4.405 1.784 0.221 0.328 0.667 0.167 CB 1.058 Z: 6 4.988 1.451 0.562 0.726 1.000 0.800 CB 0.803 Z: 7 7.950 2.095 0.080 0.877 1.000 0.833 CB 1.043 7 residues pruned to eliminate duplicates Z: 6 4.503 1.456 0.403 0.322 1.000 0.400 CB 1.198 Z: 12 3.815 1.569 0.278 0.293 0.636 0.364 CB 1.137 Z: 10 7.844 1.821 0.121 0.728 0.889 0.889 CB 1.173 Z: 8 3.380 1.361 0.681 0.390 0.714 0.429 CB 0.878 Z: 12 8.284 2.048 0.167 0.726 0.818 0.636 CB 1.042 12 residues pruned to eliminate duplicates Z: 7 5.032 1.592 0.232 0.505 0.833 0.500 O 1.250 Z: 8 7.997 1.538 0.710 0.870 1.000 0.857 O 0.839 Z: 9 6.617 1.636 0.294 0.667 0.875 0.625 O 1.081 Z: 9 5.630 1.776 0.230 0.546 0.875 0.375 CB 0.996 Z: 9 2.625 1.417 0.674 0.144 0.625 0.125 N 0.971 Z: 9 7.973 1.832 0.375 0.525 0.875 0.625 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 3.338 1.430 0.374 0.219 0.714 0.714 CA 1.250 Z: 10 5.117 1.533 0.109 0.502 0.889 0.444 C 1.127 Z: 12 3.368 1.613 0.537 0.237 0.455 0.182 CB 1.223 Z: 6 9.094 1.826 0.398 0.783 1.000 0.800 CB 1.241 6 residues pruned to eliminate duplicates Z: 8 6.755 1.726 0.693 0.741 0.714 0.429 CB 0.986 7 residues pruned to eliminate duplicates Z: 9 5.649 1.674 0.242 0.389 0.875 0.500 CB 1.235 Z: 6 4.533 1.844 0.037 0.822 1.000 1.000 CB 0.802 6 residues pruned to eliminate duplicates Z: 6 3.926 1.430 0.271 0.433 1.000 0.600 CB 1.035 Z: 9 4.618 1.596 0.496 0.598 0.875 0.625 CB 0.712 Z: 6 2.647 1.233 0.498 0.289 0.800 0.600 C 1.015 Z: 6 2.062 1.571 0.484 0.358 0.600 0.400 CB 0.768 Z: 7 2.381 1.472 0.404 0.249 0.667 0.333 N 0.942 Z: 7 4.696 1.551 0.383 0.575 0.667 0.333 N 1.248 Z: 7 2.523 1.381 0.349 0.242 0.833 0.833 CB 0.894 Z: 8 5.137 1.878 0.163 0.814 1.000 0.714 CB 0.676 Z: 6 10.016 1.635 0.760 0.743 1.000 0.600 O 1.252 7 1.736 1.503 0.469 0.248 0.500 0.333 O 0.858 ? Z: 7 9.675 1.805 0.502 0.674 1.000 0.667 CB 1.241 Z: 7 2.440 1.172 0.628 0.577 0.667 0.500 N 0.727 Z: 6 9.062 1.660 0.522 0.714 1.000 0.800 CA 1.321 6 residues pruned to eliminate duplicates Z: 6 9.433 1.571 1.063 0.784 1.000 0.800 O 1.014 6 residues pruned to eliminate duplicates Z: 6 2.631 1.603 0.524 0.252 0.600 0.400 O 1.068 6 0.539 1.195 0.231 0.299 0.400 0.400 N 0.513 ? Z: 11 11.633 2.010 0.724 0.538 0.700 0.400 CB 1.461 12 residues pruned to eliminate duplicates Z: 7 8.090 1.718 0.261 0.768 0.833 0.833 CA 1.443 Z: 7 4.314 1.673 0.363 0.291 0.833 0.500 CB 1.172 Z: 8 7.175 1.981 0.489 0.710 0.714 0.429 CB 1.064 8 residues pruned to eliminate duplicates 6 1.565 1.224 0.545 0.295 0.600 0.400 CB 0.776 ? Z: 6 3.513 1.665 0.369 0.417 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 7 2.051 1.615 0.520 0.245 0.500 0.500 O 0.916 Z: 6 3.054 1.336 0.452 0.475 0.600 0.400 CB 1.204 Z: 6 5.108 1.533 0.277 0.785 1.000 0.400 CB 0.908 Z: 22 16.771 2.020 0.608 0.601 0.905 0.524 CB 1.130 22 residues pruned to eliminate duplicates Z: 7 3.052 1.698 0.578 0.417 0.667 0.667 CB 0.761 6 1.368 1.377 0.333 0.297 0.600 0.600 CB 0.696 ? Z: 11 9.398 1.744 0.198 0.824 1.000 0.800 CB 1.074 10 residues pruned to eliminate duplicates Z: 15 7.234 1.555 0.400 0.710 0.857 0.357 CB 0.856 9 residues pruned to eliminate duplicates Z: 7 4.908 1.545 0.692 0.497 0.833 0.500 CB 0.922 Z: 6 2.691 1.593 0.128 0.363 0.800 0.600 CB 0.969 Z: 6 5.038 1.405 0.393 0.699 1.000 1.000 O 0.960 Z: 16 5.856 1.831 0.080 0.358 0.800 0.333 CB 1.115 16 residues pruned to eliminate duplicates Z: 6 3.997 1.648 0.817 0.282 0.600 0.400 N 1.272 Z: 10 7.701 1.808 0.213 0.759 0.889 0.556 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 5.963 1.554 0.225 0.800 1.000 0.667 CB 0.984 Z: 6 3.020 1.501 0.207 0.474 0.800 0.600 CB 0.957 Z: 7 6.141 1.758 0.513 0.407 0.833 0.667 CB 1.246 Z: 8 3.925 1.493 0.495 0.316 0.857 0.429 CB 0.950 Z: 7 4.591 1.826 0.311 0.247 0.833 0.500 CB 1.257 Z: 10 6.263 1.470 0.350 0.692 1.000 0.778 CB 0.883 10 residues pruned to eliminate duplicates Z: 6 2.681 1.751 0.298 0.286 0.600 0.400 CB 1.119 Z: 6 9.396 1.885 0.642 0.714 1.000 0.800 CB 1.118 Z: 9 6.193 1.735 0.370 0.622 0.875 0.625 CB 0.938 6 residues pruned to eliminate duplicates 6 1.846 1.298 0.255 0.331 0.600 0.400 CB 1.017 ? Z: 8 4.038 1.512 0.275 0.280 1.000 0.429 CB 1.016 Z: 7 3.520 1.472 0.166 0.418 0.833 0.667 CB 1.094 Z: 7 4.353 1.410 0.539 0.507 0.667 0.333 CB 1.220 Z: 6 2.205 1.448 0.175 0.288 0.800 0.600 N 0.919 Z: 7 2.592 1.604 -0.155 0.520 0.833 0.500 CB 0.919 Z: 19 5.784 1.770 0.059 0.309 0.778 0.444 CB 1.156 19 residues pruned to eliminate duplicates Z: 11 5.107 1.625 0.598 0.291 0.600 0.300 N 1.311 Z: 6 2.748 1.345 0.759 0.486 0.800 0.600 CB 0.658 Z: 10 3.993 1.622 0.683 0.214 0.778 0.444 CB 0.878 Z: 6 2.737 1.301 0.133 0.438 0.800 0.800 N 1.107 Z: 8 4.302 1.540 0.123 0.444 0.857 0.714 N 1.162 Z: 8 2.334 1.386 0.293 0.237 1.000 0.857 CB 0.668 8 residues pruned to eliminate duplicates Z: 6 5.210 1.456 0.248 0.529 1.000 0.800 CB 1.246 Z: 13 11.134 1.894 -0.011 0.766 1.000 0.750 CB 1.356 13 residues pruned to eliminate duplicates 7 1.891 1.630 0.174 0.254 0.500 0.333 CB 1.069 ? Z: 7 2.456 1.243 1.309 0.249 0.667 0.500 CB 0.700 4 residues pruned to eliminate duplicates Z: 11 8.287 1.885 0.795 0.529 0.700 0.500 CB 1.075 11 residues pruned to eliminate duplicates Z: 17 7.092 1.750 0.151 0.332 0.812 0.375 CB 1.302 17 residues pruned to eliminate duplicates Z: 6 5.061 1.426 0.463 0.723 1.000 0.400 O 0.887 Z: 6 2.602 1.069 0.231 0.821 1.000 1.000 N 0.669 6 1.683 1.304 0.945 0.296 0.600 0.400 CB 0.621 ? Z: 6 3.919 1.335 0.797 0.466 1.000 0.400 O 0.756 Z: 9 7.244 2.052 0.399 0.537 0.750 0.375 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 2.316 1.109 0.280 0.449 0.800 0.400 CB 0.961 Z: 8 6.095 1.576 0.417 0.455 0.857 0.571 N 1.260 8 residues pruned to eliminate duplicates Z: 8 4.244 1.580 0.513 0.271 0.714 0.429 N 1.218 Z: 7 3.087 1.485 0.435 0.303 0.667 0.500 CB 1.105 Z: 9 10.614 1.898 0.272 0.800 1.000 1.000 N 1.195 9 residues pruned to eliminate duplicates Z: 12 5.127 1.586 0.504 0.294 0.636 0.364 N 1.283 Z: 9 3.892 1.417 0.627 0.306 0.750 0.375 CB 0.988 Z: 6 2.105 1.740 0.445 0.100 0.600 0.200 N 1.040 Z: 7 2.586 1.052 0.720 0.672 0.667 0.500 O 0.747 Z: 6 3.701 1.394 0.807 0.368 0.800 0.200 O 0.946 Z: 7 3.239 1.683 0.221 0.385 0.667 0.333 CB 1.091 6 1.871 1.769 -0.013 0.256 0.600 0.400 CB 1.057 ? Z: 8 3.584 1.635 0.168 0.349 0.714 0.286 CB 1.170 6 0.931 1.132 -0.018 0.289 0.800 0.400 O 0.594 ? Z: 13 9.473 1.736 0.613 0.500 0.833 0.500 CB 1.172 8 residues pruned to eliminate duplicates Z: 7 2.303 1.593 -0.207 0.392 0.833 0.500 CB 1.001 9 1.889 1.342 0.847 0.230 0.500 0.500 CB 0.738 ? Z: 7 9.258 2.096 0.119 0.767 0.833 0.833 CB 1.527 7 residues pruned to eliminate duplicates Z: 7 4.405 1.722 -0.171 0.555 1.000 0.667 CB 1.195 Z: 7 7.185 2.045 0.243 0.650 1.000 0.833 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 5.564 1.368 0.646 0.499 1.000 0.200 C 1.106 Z: 6 2.090 1.494 0.591 0.402 0.600 0.400 CB 0.727 Z: 6 3.893 1.410 0.910 0.570 0.800 0.800 CB 0.755 Z: 6 2.315 1.409 0.017 0.283 0.800 0.400 O 1.154 Z: 6 4.378 1.806 0.045 0.393 0.800 0.400 O 1.453 Z: 6 4.826 1.286 0.810 0.636 0.800 0.600 CB 1.020 Z: 6 2.299 1.254 0.118 0.496 1.000 0.600 CB 0.736 Z: 6 4.952 1.380 1.011 0.541 0.800 0.600 CB 0.958 Z: 9 2.608 1.529 0.382 0.369 0.750 0.250 CB 0.670 Z: 9 2.574 1.581 0.463 0.149 0.875 0.375 CB 0.692 Z: 12 8.406 1.923 0.749 0.405 0.818 0.273 CB 1.017 15 residues pruned to eliminate duplicates Z: 16 7.944 1.599 0.514 0.412 0.733 0.267 CB 1.267 Z: 6 3.088 1.384 0.714 0.388 0.800 0.400 N 0.819 Z: 15 5.285 1.793 0.209 0.417 0.857 0.643 CB 0.829 Z: 13 3.151 1.454 0.330 0.189 0.583 0.333 CB 1.171 Z: 6 2.451 1.181 0.332 0.417 1.000 0.600 CB 0.760 Z: 9 5.073 1.646 0.682 0.270 0.625 0.250 CB 1.345 Z: 9 3.959 1.381 0.592 0.366 0.750 0.625 N 0.980 9 1.866 1.292 0.801 0.062 0.625 0.125 CB 0.806 ? Z: 7 8.417 1.631 0.556 0.814 1.000 0.833 CB 1.031 Z: 7 2.278 1.572 0.170 0.679 0.833 0.167 CB 0.515 7 residues pruned to eliminate duplicates Z: 10 9.520 1.819 0.539 0.613 0.889 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 2.889 1.194 0.575 0.286 0.778 0.444 CB 0.838 Z: 8 3.368 1.613 0.028 0.565 0.857 0.714 CB 0.841 6 residues pruned to eliminate duplicates Z: 8 2.643 1.452 0.380 0.288 0.714 0.429 CB 0.886 Z: 7 2.335 1.495 0.039 0.656 1.000 0.667 CB 0.531 Using tripeptides from previous cycle as seeds Z: 10 2.508 1.406 0.311 0.228 0.667 0.333 N 0.934 8 residues pruned to eliminate duplicates Z: 7 3.551 1.434 0.668 0.276 0.833 0.333 N 0.938 Z: 10 6.954 1.382 0.791 0.520 0.889 0.556 N 1.032 Z: 10 3.861 1.345 0.592 0.318 0.667 0.333 N 1.102 10 residues pruned to eliminate duplicates Z: 11 3.325 1.642 0.320 0.224 0.500 0.300 N 1.340 11 residues pruned to eliminate duplicates Z: 9 3.751 1.540 0.122 0.269 0.750 0.125 CB 1.331 Z: 8 16.740 2.093 0.369 0.843 1.000 0.714 CB 1.644 8 residues pruned to eliminate duplicates Z: 9 15.122 2.103 0.397 0.703 1.000 0.625 CB 1.513 8 residues pruned to eliminate duplicates Z: 9 7.197 1.771 0.012 0.633 1.000 0.500 O 1.253 9 residues pruned to eliminate duplicates Z: 11 9.857 1.739 0.859 0.677 0.700 0.400 N 1.171 11 residues pruned to eliminate duplicates Z: 7 14.225 2.072 0.677 0.772 0.833 0.500 N 1.577 7 residues pruned to eliminate duplicates Z: 11 12.045 1.852 0.794 0.610 0.800 0.600 CB 1.290 11 residues pruned to eliminate duplicates Z: 6 17.031 1.965 0.866 0.767 1.000 1.000 CB 1.639 6 residues pruned to eliminate duplicates Z: 7 10.442 1.799 0.333 0.747 1.000 0.500 N 1.425 7 residues pruned to eliminate duplicates Z: 6 6.914 1.807 0.249 0.698 0.800 0.600 CB 1.430 Z: 6 13.569 1.867 0.653 0.816 1.000 0.600 CB 1.494 6 residues pruned to eliminate duplicates Z: 6 12.375 1.975 0.372 0.801 1.000 1.000 CB 1.570 12 residues pruned to eliminate duplicates Z: 8 4.639 1.933 0.294 0.219 0.714 0.571 CB 1.364 Z: 6 3.441 1.835 0.031 0.254 0.800 0.200 CB 1.349 6 residues pruned to eliminate duplicates Z: 9 4.398 1.858 0.195 0.185 0.750 0.375 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 2.440 1.238 0.244 0.477 0.800 0.800 N 0.906 Z: 6 6.871 1.746 0.340 0.495 1.000 0.600 CB 1.319 6 residues pruned to eliminate duplicates Z: 9 12.222 2.254 0.134 0.683 1.000 0.625 CB 1.429 9 residues pruned to eliminate duplicates Z: 20 13.661 2.129 0.378 0.564 0.842 0.421 CB 1.192 20 residues pruned to eliminate duplicates Z: 21 14.874 2.104 0.537 0.591 0.800 0.450 CB 1.178 21 residues pruned to eliminate duplicates Z: 7 2.898 1.979 0.336 0.346 0.500 0.167 CB 1.058 Z: 6 4.819 1.748 0.021 0.431 1.000 0.800 CB 1.297 5 residues pruned to eliminate duplicates Z: 6 2.014 1.172 0.126 0.486 1.000 0.600 O 0.693 6 residues pruned to eliminate duplicates Z: 10 5.921 1.578 0.575 0.448 0.889 0.333 CB 0.942 8 residues pruned to eliminate duplicates Z: 8 5.848 1.656 0.154 0.471 0.857 0.714 O 1.389 7 residues pruned to eliminate duplicates Z: 8 8.153 1.731 0.347 0.673 1.000 0.714 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 5.237 1.698 0.151 0.424 1.000 0.200 N 1.297 6 residues pruned to eliminate duplicates Z: 8 5.004 1.742 -0.084 0.534 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 6 6.737 1.619 0.398 0.775 1.000 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 9 7.721 1.680 0.234 0.617 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 3.182 1.639 0.548 0.329 0.571 0.429 CB 1.001 Z: 11 14.586 1.923 0.288 0.854 1.000 0.900 CB 1.375 10 residues pruned to eliminate duplicates Z: 11 15.535 1.944 0.393 0.848 1.000 1.000 CB 1.346 11 residues pruned to eliminate duplicates Z: 11 12.018 1.917 0.277 0.850 1.000 0.800 CB 1.150 11 residues pruned to eliminate duplicates Z: 10 13.233 2.071 0.273 0.795 0.889 0.556 CB 1.453 10 residues pruned to eliminate duplicates Z: 10 7.562 1.964 0.162 0.757 0.778 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 10 8.831 1.953 0.210 0.827 0.889 0.778 CB 1.057 10 residues pruned to eliminate duplicates Z: 11 12.618 1.961 0.234 0.775 1.000 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 11 12.748 1.896 0.354 0.826 1.000 0.700 CB 1.184 11 residues pruned to eliminate duplicates Z: 14 7.896 1.884 0.136 0.676 0.769 0.385 CB 1.131 14 residues pruned to eliminate duplicates Z: 10 11.253 1.997 0.658 0.651 0.778 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 17 10.765 1.965 0.175 0.445 0.812 0.500 CB 1.519 23 residues pruned to eliminate duplicates 7 1.958 1.402 0.567 0.324 0.667 0.000 O 0.662 ? Z: 6 4.532 1.476 0.419 0.369 1.000 0.800 N 1.113 6 residues pruned to eliminate duplicates Z: 15 8.588 1.879 0.137 0.425 0.857 0.214 CB 1.355 15 residues pruned to eliminate duplicates Z: 15 9.980 1.854 0.307 0.460 0.857 0.357 CB 1.337 15 residues pruned to eliminate duplicates Z: 10 10.269 1.903 0.532 0.424 1.000 0.556 CB 1.271 10 residues pruned to eliminate duplicates Z: 15 9.331 1.914 0.209 0.358 0.857 0.286 CB 1.465 15 residues pruned to eliminate duplicates Z: 8 9.992 1.977 0.152 0.794 0.857 0.571 CB 1.495 8 residues pruned to eliminate duplicates Z: 11 10.344 1.966 0.250 0.644 0.900 0.700 N 1.293 11 residues pruned to eliminate duplicates Z: 11 12.629 1.966 0.337 0.621 1.000 0.700 N 1.356 11 residues pruned to eliminate duplicates Z: 11 10.718 1.924 0.497 0.552 0.900 0.500 N 1.242 11 residues pruned to eliminate duplicates Z: 8 6.730 1.857 0.018 0.641 1.000 0.571 N 1.179 8 residues pruned to eliminate duplicates Z: 9 6.593 2.012 -0.015 0.626 0.875 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 10 6.510 1.917 -0.075 0.528 1.000 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 9 6.204 1.928 0.091 0.544 0.875 0.500 N 1.141 9 residues pruned to eliminate duplicates Z: 10 10.023 1.923 0.241 0.609 1.000 0.778 N 1.262 10 residues pruned to eliminate duplicates Z: 7 2.074 1.334 -0.245 0.315 0.833 0.333 O 1.238 7 residues pruned to eliminate duplicates Z: 8 9.443 2.168 0.394 0.492 0.857 0.286 CB 1.388 9 residues pruned to eliminate duplicates Z: 6 6.498 1.877 0.501 0.265 1.000 0.400 O 1.348 6 residues pruned to eliminate duplicates Z: 9 14.530 2.211 0.569 0.581 1.000 0.625 CB 1.370 10 residues pruned to eliminate duplicates Z: 7 4.085 1.720 0.710 0.312 0.833 0.000 N 0.838 7 residues pruned to eliminate duplicates Z: 8 12.267 2.189 0.638 0.537 1.000 0.429 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 8.439 2.193 0.361 0.517 0.857 0.429 CB 1.226 8 residues pruned to eliminate duplicates Z: 9 7.215 2.072 0.456 0.384 0.750 0.375 CB 1.275 9 residues pruned to eliminate duplicates Z: 10 8.287 1.981 0.523 0.443 0.778 0.444 CB 1.249 10 residues pruned to eliminate duplicates Z: 13 8.553 1.953 0.717 0.377 0.833 0.333 CB 1.008 13 residues pruned to eliminate duplicates Z: 14 5.533 1.809 0.320 0.222 0.769 0.231 CB 1.158 14 residues pruned to eliminate duplicates Z: 8 2.134 1.736 0.285 0.271 0.429 0.143 CB 1.095 Z: 7 3.934 1.435 0.891 0.327 0.833 0.333 CB 0.858 8 residues pruned to eliminate duplicates Z: 9 16.068 2.238 0.222 0.847 1.000 0.875 O 1.542 10 residues pruned to eliminate duplicates Z: 11 21.319 2.059 0.663 0.855 1.000 0.900 CB 1.453 9 residues pruned to eliminate duplicates Z: 10 22.210 2.216 0.608 0.842 1.000 0.778 CB 1.548 11 residues pruned to eliminate duplicates Z: 15 12.314 1.784 1.056 0.613 0.786 0.500 CB 1.026 15 residues pruned to eliminate duplicates Z: 11 16.440 2.154 0.463 0.707 1.000 0.700 N 1.368 11 residues pruned to eliminate duplicates Z: 10 18.712 2.231 0.673 0.766 1.000 0.667 CB 1.320 10 residues pruned to eliminate duplicates Z: 12 12.717 2.031 0.640 0.624 0.818 0.727 N 1.252 12 residues pruned to eliminate duplicates Z: 10 11.497 2.133 0.468 0.455 0.889 0.556 CB 1.441 10 residues pruned to eliminate duplicates Z: 11 10.105 2.118 0.411 0.345 0.800 0.500 CB 1.581 11 residues pruned to eliminate duplicates Z: 8 3.799 1.676 0.867 0.228 0.571 0.286 N 1.104 8 residues pruned to eliminate duplicates Z: 10 11.243 2.156 0.466 0.406 0.889 0.556 CB 1.472 9 residues pruned to eliminate duplicates Z: 7 3.507 1.409 0.526 0.302 0.667 0.333 CA 1.246 Z: 7 7.385 1.606 1.003 0.641 1.000 0.500 N 0.821 2 residues pruned to eliminate duplicates Z: 6 3.439 1.463 0.694 0.536 0.800 0.600 CB 0.749 6 residues pruned to eliminate duplicates Z: 7 2.511 1.906 0.176 0.184 0.667 0.167 CB 1.003 7 residues pruned to eliminate duplicates Z: 8 3.341 1.690 0.275 0.318 0.714 0.286 CB 1.002 8 residues pruned to eliminate duplicates 6 1.528 1.700 -0.110 0.358 0.600 0.200 N 0.877 ? Z: 12 8.140 1.804 0.322 0.528 0.909 0.455 CB 1.101 13 residues pruned to eliminate duplicates Z: 6 4.662 1.719 0.191 0.753 1.000 0.600 CB 0.813 7 residues pruned to eliminate duplicates Z: 12 13.443 1.858 0.581 0.660 0.909 0.545 CB 1.309 20 residues pruned to eliminate duplicates Z: 13 16.309 1.817 0.609 0.740 1.000 0.750 CB 1.298 18 residues pruned to eliminate duplicates Z: 9 12.169 1.765 0.813 0.585 0.875 0.500 N 1.417 9 residues pruned to eliminate duplicates Z: 12 11.899 1.748 0.578 0.657 0.818 0.455 N 1.374 12 residues pruned to eliminate duplicates Z: 12 13.069 1.820 0.587 0.715 0.909 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 13 12.784 1.773 0.660 0.568 0.917 0.333 CB 1.281 13 residues pruned to eliminate duplicates Z: 11 11.259 1.833 0.726 0.728 0.700 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 12 13.353 1.814 0.631 0.685 0.909 0.545 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 14.241 1.895 0.556 0.754 0.900 0.500 CB 1.354 12 residues pruned to eliminate duplicates Z: 13 11.117 1.765 0.568 0.689 0.833 0.583 CB 1.170 12 residues pruned to eliminate duplicates Z: 12 10.547 1.837 0.659 0.650 0.909 0.455 CB 0.998 12 residues pruned to eliminate duplicates Z: 7 11.524 1.824 0.630 0.606 1.000 0.833 N 1.430 5 residues pruned to eliminate duplicates Z: 7 11.592 1.762 0.705 0.769 1.000 0.667 N 1.241 7 residues pruned to eliminate duplicates Z: 11 7.140 1.603 0.307 0.453 1.000 0.400 N 1.131 8 residues pruned to eliminate duplicates Z: 6 9.804 1.852 0.844 0.814 0.800 0.600 CB 1.221 10 residues pruned to eliminate duplicates Z: 8 9.748 1.751 0.713 0.701 0.857 0.571 CB 1.194 Z: 7 8.706 1.777 0.714 0.755 0.833 0.333 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 4.575 1.735 0.113 0.785 1.000 0.400 CB 0.825 6 residues pruned to eliminate duplicates Z: 10 6.325 1.821 0.416 0.381 0.889 0.333 CB 1.044 7 residues pruned to eliminate duplicates Z: 6 5.149 1.814 0.363 0.630 1.000 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 9 4.428 1.624 0.325 0.516 1.000 0.750 CB 0.716 9 residues pruned to eliminate duplicates Z: 7 4.879 1.904 -0.171 0.669 0.833 0.500 CB 1.295 Z: 6 7.378 1.961 -0.013 0.707 1.000 0.800 CB 1.413 7 residues pruned to eliminate duplicates Z: 7 6.636 1.820 0.218 0.496 0.833 0.667 CB 1.472 7 residues pruned to eliminate duplicates Z: 6 5.236 1.897 0.161 0.622 0.800 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 4.757 1.937 0.051 0.632 0.800 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 10 7.851 1.930 0.719 0.587 0.778 0.556 CB 0.933 10 residues pruned to eliminate duplicates Z: 10 11.335 1.876 0.590 0.678 0.778 0.444 CB 1.382 17 residues pruned to eliminate duplicates Z: 10 8.825 1.822 0.910 0.649 0.778 0.667 CB 0.946 10 residues pruned to eliminate duplicates Z: 13 5.080 1.703 0.367 0.309 0.583 0.417 N 1.334 8 residues pruned to eliminate duplicates Z: 11 10.237 1.775 0.431 0.639 0.900 0.600 CB 1.244 16 residues pruned to eliminate duplicates Z: 12 12.573 1.927 0.443 0.691 0.909 0.545 CB 1.259 13 residues pruned to eliminate duplicates Z: 13 10.297 1.726 0.423 0.696 0.917 0.667 CB 1.104 13 residues pruned to eliminate duplicates Z: 10 7.822 1.751 0.399 0.660 0.778 0.333 CB 1.180 10 residues pruned to eliminate duplicates Z: 11 5.016 1.717 0.354 0.396 0.700 0.200 CB 1.089 11 residues pruned to eliminate duplicates Z: 9 12.669 2.207 0.456 0.781 0.750 0.625 CB 1.450 16 residues pruned to eliminate duplicates Z: 10 14.904 1.949 0.565 0.854 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 10 13.253 2.111 0.314 0.717 0.889 0.444 CB 1.472 10 residues pruned to eliminate duplicates Z: 12 13.929 1.906 0.400 0.860 0.909 0.636 CB 1.274 12 residues pruned to eliminate duplicates Z: 12 15.519 1.957 0.574 0.724 0.909 0.818 CB 1.365 11 residues pruned to eliminate duplicates Z: 10 15.597 1.967 0.646 0.848 1.000 0.667 CB 1.191 10 residues pruned to eliminate duplicates Z: 12 13.437 1.906 0.496 0.686 0.909 0.636 CB 1.318 12 residues pruned to eliminate duplicates Z: 8 10.878 2.122 0.370 0.629 0.857 0.857 CB 1.462 8 residues pruned to eliminate duplicates Z: 7 7.863 2.034 0.244 0.726 0.833 0.667 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 5.996 1.955 0.217 0.534 0.750 0.500 CB 1.149 9 residues pruned to eliminate duplicates Z: 12 8.547 1.882 0.321 0.435 0.818 0.455 CB 1.354 9 residues pruned to eliminate duplicates Z: 10 10.224 2.029 0.356 0.619 0.889 0.667 CB 1.245 11 residues pruned to eliminate duplicates Z: 10 8.180 1.984 0.247 0.583 0.889 0.556 CB 1.145 10 residues pruned to eliminate duplicates Z: 10 7.389 2.021 0.470 0.346 0.889 0.444 CB 1.103 10 residues pruned to eliminate duplicates Z: 9 5.655 1.759 0.223 0.423 0.875 0.500 N 1.151 9 residues pruned to eliminate duplicates Z: 6 4.033 1.899 -0.038 0.422 0.800 0.400 O 1.338 Z: 6 9.289 1.873 0.218 0.731 1.000 0.600 N 1.479 12 residues pruned to eliminate duplicates Z: 10 4.432 1.565 0.114 0.533 0.778 0.556 N 1.054 10 residues pruned to eliminate duplicates Z: 18 6.647 1.888 0.323 0.339 0.647 0.118 CB 1.190 8 residues pruned to eliminate duplicates Z: 10 10.595 1.848 0.576 0.649 0.889 0.667 CB 1.187 11 residues pruned to eliminate duplicates Z: 7 6.939 1.549 0.901 0.625 0.667 0.667 CB 1.283 7 residues pruned to eliminate duplicates Z: 9 7.561 1.948 0.585 0.531 0.875 0.375 CB 0.959 9 residues pruned to eliminate duplicates Z: 9 3.731 1.896 0.293 0.292 0.625 0.125 CB 1.086 9 residues pruned to eliminate duplicates Z: 7 3.009 2.056 0.437 0.279 0.500 0.167 CB 1.067 7 residues pruned to eliminate duplicates Z: 10 6.848 1.969 0.558 0.397 0.667 0.222 CB 1.244 10 residues pruned to eliminate duplicates Z: 10 6.074 1.946 0.686 0.357 0.556 0.222 CB 1.296 10 residues pruned to eliminate duplicates Z: 15 5.940 1.773 0.339 0.373 0.714 0.286 CB 1.072 15 residues pruned to eliminate duplicates Z: 13 5.402 1.936 0.345 0.427 0.583 0.250 CB 1.107 13 residues pruned to eliminate duplicates Z: 13 6.050 2.095 0.518 0.247 0.583 0.083 CB 1.261 13 residues pruned to eliminate duplicates Z: 7 8.005 1.851 0.342 0.485 1.000 0.333 O 1.336 Z: 10 22.205 2.173 0.505 0.766 1.000 0.556 O 1.788 10 residues pruned to eliminate duplicates Z: 10 14.186 2.085 0.687 0.516 0.778 0.333 O 1.702 10 residues pruned to eliminate duplicates Z: 10 19.476 2.187 0.527 0.675 0.889 0.333 CB 1.861 10 residues pruned to eliminate duplicates Z: 11 15.152 2.159 0.836 0.482 0.800 0.500 CB 1.539 11 residues pruned to eliminate duplicates Z: 11 15.274 2.015 0.749 0.556 1.000 0.500 N 1.298 11 residues pruned to eliminate duplicates Z: 11 9.945 2.044 0.472 0.558 0.700 0.400 CB 1.412 11 residues pruned to eliminate duplicates Z: 11 9.783 1.939 0.498 0.630 0.600 0.500 N 1.571 11 residues pruned to eliminate duplicates Z: 12 25.543 2.047 0.778 0.761 1.000 0.727 N 1.678 13 residues pruned to eliminate duplicates Z: 11 20.678 2.066 0.670 0.841 0.900 0.500 N 1.570 11 residues pruned to eliminate duplicates Z: 13 19.081 1.942 0.633 0.654 0.917 0.583 CB 1.642 12 residues pruned to eliminate duplicates Z: 9 4.890 1.532 0.599 0.760 1.000 0.625 CB 0.560 7 residues pruned to eliminate duplicates Z: 8 7.680 1.746 0.731 0.630 1.000 0.429 CB 0.850 7 residues pruned to eliminate duplicates Z: 10 6.043 1.822 0.714 0.504 0.667 0.333 CB 0.964 14 residues pruned to eliminate duplicates Z: 9 8.178 1.739 1.206 0.534 1.000 0.250 CB 0.729 10 residues pruned to eliminate duplicates Z: 8 4.529 1.844 0.704 0.395 0.714 0.143 CB 0.853 8 residues pruned to eliminate duplicates Z: 8 7.441 1.800 0.597 0.412 1.000 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 9 3.923 1.713 0.522 0.269 0.500 0.250 CB 1.383 9 residues pruned to eliminate duplicates Z: 11 8.125 1.891 0.366 0.387 0.900 0.400 CB 1.247 Z: 12 7.995 1.745 0.431 0.595 0.818 0.636 CB 1.077 11 residues pruned to eliminate duplicates Z: 6 6.268 1.919 -0.003 0.536 1.000 0.600 O 1.414 6 residues pruned to eliminate duplicates Z: 12 9.071 1.875 0.368 0.456 0.818 0.364 N 1.363 12 residues pruned to eliminate duplicates Z: 6 4.343 1.854 0.107 0.576 0.600 0.400 N 1.465 6 residues pruned to eliminate duplicates Z: 10 7.891 1.977 0.347 0.488 0.778 0.444 N 1.285 16 residues pruned to eliminate duplicates Z: 6 10.564 1.709 0.659 0.755 1.000 0.600 N 1.328 7 residues pruned to eliminate duplicates Z: 8 11.916 1.670 0.613 0.757 1.000 0.571 N 1.331 7 residues pruned to eliminate duplicates Z: 7 12.417 1.701 0.690 0.808 1.000 0.667 N 1.347 7 residues pruned to eliminate duplicates Z: 11 14.271 1.905 0.606 0.682 0.900 0.700 CB 1.387 12 residues pruned to eliminate duplicates Z: 11 6.706 1.885 0.426 0.462 0.800 0.300 CB 1.025 7 residues pruned to eliminate duplicates Z: 10 4.886 1.974 0.149 0.563 0.778 0.444 CB 0.869 10 residues pruned to eliminate duplicates Z: 13 8.110 1.928 0.059 0.609 0.917 0.500 O 1.128 13 residues pruned to eliminate duplicates Z: 16 9.080 2.004 0.230 0.524 0.867 0.600 CB 1.072 16 residues pruned to eliminate duplicates Z: 15 9.532 1.954 0.354 0.450 0.786 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 12.617 2.072 0.434 0.611 0.917 0.250 CB 1.204 13 residues pruned to eliminate duplicates Z: 16 11.190 1.910 0.374 0.482 0.867 0.400 CB 1.293 16 residues pruned to eliminate duplicates Z: 13 12.973 2.002 0.245 0.704 0.917 0.500 CB 1.362 13 residues pruned to eliminate duplicates Z: 18 11.752 1.969 0.491 0.452 0.882 0.412 CB 1.156 18 residues pruned to eliminate duplicates Z: 13 14.269 2.019 0.338 0.720 0.917 0.667 N 1.363 13 residues pruned to eliminate duplicates Z: 17 11.276 2.033 0.506 0.410 0.875 0.562 CB 1.156 17 residues pruned to eliminate duplicates Z: 13 10.614 1.732 0.500 0.510 0.917 0.667 CB 1.274 21 residues pruned to eliminate duplicates Z: 12 12.326 1.731 0.640 0.750 0.818 0.727 CB 1.279 13 residues pruned to eliminate duplicates Z: 12 7.845 1.497 0.871 0.779 0.818 0.636 CB 0.807 12 residues pruned to eliminate duplicates Z: 12 4.675 1.656 0.211 0.352 0.909 0.273 CB 0.907 12 residues pruned to eliminate duplicates Z: 10 8.405 1.726 0.874 0.438 0.778 0.222 CB 1.187 10 residues pruned to eliminate duplicates Z: 10 7.214 1.706 0.452 0.452 0.889 0.111 N 1.147 9 residues pruned to eliminate duplicates Z: 13 8.451 1.640 0.326 0.645 0.833 0.583 CB 1.175 12 residues pruned to eliminate duplicates Z: 13 14.424 1.734 0.493 0.704 1.000 0.667 CB 1.335 14 residues pruned to eliminate duplicates Z: 8 11.665 1.888 0.481 0.722 0.857 0.571 CB 1.506 8 residues pruned to eliminate duplicates Z: 9 10.156 1.790 0.568 0.662 0.750 0.375 CB 1.469 9 residues pruned to eliminate duplicates Z: 10 7.360 1.802 0.225 0.539 0.889 0.333 CB 1.204 9 residues pruned to eliminate duplicates Z: 6 3.902 1.613 0.108 0.533 0.800 0.200 O 1.181 Z: 6 7.074 1.800 0.071 0.658 1.000 0.400 N 1.418 4 residues pruned to eliminate duplicates Z: 8 9.396 1.699 0.358 0.800 1.000 0.571 N 1.184 6 residues pruned to eliminate duplicates Z: 6 5.666 1.733 0.086 0.790 0.800 0.800 CA 1.304 6 residues pruned to eliminate duplicates Z: 11 5.605 1.488 0.562 0.502 0.800 0.300 CB 0.952 7 residues pruned to eliminate duplicates Z: 8 8.372 1.691 0.441 0.784 1.000 0.714 CB 1.012 10 residues pruned to eliminate duplicates 357 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 7 E: 10 F: 9 G: 10 H: 10 I: 7 J: 7 K: 10 L: 10 M: 17 N: 11 O: 9 P: 10 Q: 12 R: 13 S: 13 T: 7 U: 11 V: 6 W: 13 X: 12 Y: 11 Z: 17 Z: 13 Z: 11 Z: 11 Z: 16 Z: 14 Z: 12 Z: 16 CC for partial structure against native data = 10.93 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.510, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.576, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.586, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.580, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.577, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4314 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 941 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.738 1.985 0.472 0.752 0.778 0.556 CB 1.141 B: 10 18.498 1.899 0.849 0.823 0.889 0.778 CB 1.493 C: 11 8.119 1.765 0.347 0.624 0.900 0.500 CB 1.068 D: 8 8.992 2.113 0.144 0.689 0.714 0.571 CB 1.655 E: 14 12.367 1.796 0.325 0.720 1.000 0.692 CB 1.182 F: 12 15.180 2.013 0.585 0.771 1.000 0.727 CB 1.129 12 residues pruned to eliminate duplicates G: 6 6.142 2.026 0.083 0.485 0.800 0.600 CB 1.589 6 residues pruned to eliminate duplicates H: 10 10.835 1.940 0.371 0.800 0.889 0.667 CB 1.175 I: 9 15.646 1.945 0.522 0.810 1.000 0.875 CB 1.426 9 residues pruned to eliminate duplicates J: 7 6.510 1.850 0.171 0.715 1.000 0.833 N 1.010 5 residues pruned to eliminate duplicates K: 9 8.720 1.841 0.206 0.905 1.000 0.625 CB 0.989 9 residues pruned to eliminate duplicates 6 1.837 1.640 0.261 0.294 0.400 0.400 O 1.251 ? L: 7 11.336 1.591 0.538 0.854 1.000 0.667 O 1.397 M: 10 19.004 1.944 0.639 0.820 1.000 0.889 CB 1.506 8 residues pruned to eliminate duplicates N: 11 17.041 1.893 0.649 0.811 0.900 0.600 CB 1.463 11 residues pruned to eliminate duplicates O: 10 4.153 1.945 0.087 0.567 0.889 0.556 CB 0.690 P: 6 14.078 1.904 0.429 0.864 1.000 1.000 O 1.697 Q: 8 9.772 1.782 0.220 0.855 1.000 0.857 N 1.254 R: 9 14.030 1.913 0.462 0.795 0.875 0.750 N 1.566 9 residues pruned to eliminate duplicates S: 11 14.102 1.889 0.663 0.673 0.900 0.600 CB 1.345 13 residues pruned to eliminate duplicates T: 7 4.081 1.620 0.313 0.490 0.833 0.500 CB 0.950 U: 6 6.361 1.573 0.461 0.680 1.000 0.400 CB 1.049 V: 9 6.933 1.994 0.269 0.493 0.750 0.500 CB 1.300 11 residues pruned to eliminate duplicates W: 7 10.891 2.151 0.054 0.807 1.000 0.833 CB 1.501 7 residues pruned to eliminate duplicates X: 9 4.932 1.802 0.294 0.376 0.750 0.625 CB 1.138 Y: 7 6.504 1.723 0.256 0.740 1.000 0.667 O 0.989 Z: 20 10.986 1.910 0.601 0.470 0.684 0.474 CB 1.241 18 residues pruned to eliminate duplicates Z: 7 11.825 2.050 0.695 0.814 1.000 0.667 CB 1.057 11 residues pruned to eliminate duplicates Z: 7 13.044 2.078 0.353 0.790 1.000 0.833 N 1.468 7 residues pruned to eliminate duplicates 7 1.660 1.678 -0.184 0.341 0.500 0.500 CB 1.178 ? Z: 9 9.549 2.103 0.026 0.781 0.750 0.375 CB 1.630 9 residues pruned to eliminate duplicates Z: 8 9.634 1.659 0.663 0.713 1.000 0.571 N 1.088 Z: 6 13.087 1.911 0.430 0.720 1.000 0.600 O 1.755 6 residues pruned to eliminate duplicates Z: 7 7.688 2.052 0.304 0.728 1.000 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 10 6.982 2.025 0.466 0.794 0.778 0.778 CB 0.778 Z: 6 2.863 1.690 0.486 0.387 0.600 0.400 CB 0.958 Z: 9 3.596 1.744 0.178 0.396 0.625 0.625 CB 1.105 8 1.842 1.726 0.193 0.207 0.429 0.286 N 1.117 ? Z: 6 8.245 2.333 -0.134 0.811 1.000 1.000 CB 1.393 6 residues pruned to eliminate duplicates Z: 6 4.922 1.618 0.315 0.618 0.800 0.800 CB 1.157 Z: 14 4.352 1.443 0.112 0.333 0.769 0.154 CB 1.173 Z: 10 2.223 1.448 0.316 0.335 0.889 0.444 CB 0.524 Z: 7 6.997 1.837 0.511 0.356 0.833 0.500 CB 1.442 Z: 7 9.957 1.932 0.774 0.872 0.833 0.333 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 11.272 1.901 0.218 0.836 1.000 0.800 O 1.630 6 residues pruned to eliminate duplicates Z: 18 11.518 2.029 0.496 0.431 0.765 0.471 CB 1.293 19 residues pruned to eliminate duplicates Z: 10 5.656 1.879 0.205 0.463 0.889 0.556 CB 0.973 Z: 12 7.431 1.789 0.250 0.451 1.000 0.545 CB 1.053 10 residues pruned to eliminate duplicates Z: 6 2.968 1.465 0.127 0.650 1.000 0.600 CB 0.699 Z: 10 6.285 1.940 0.314 0.440 0.667 0.444 CB 1.312 Z: 9 15.829 1.960 0.360 0.836 1.000 0.875 O 1.572 9 residues pruned to eliminate duplicates Z: 6 5.315 1.657 0.146 0.409 1.000 0.600 N 1.377 Z: 10 4.083 1.566 0.243 0.339 0.667 0.556 CB 1.250 Z: 8 11.591 2.107 0.839 0.829 0.714 0.714 CB 1.191 7 residues pruned to eliminate duplicates Z: 7 11.397 1.595 0.561 0.832 1.000 0.833 N 1.403 7 residues pruned to eliminate duplicates Z: 10 3.940 1.694 0.212 0.459 0.667 0.444 N 1.000 10 residues pruned to eliminate duplicates Z: 7 7.045 2.064 0.476 0.674 0.667 0.667 N 1.206 8 residues pruned to eliminate duplicates Z: 10 5.639 1.602 0.510 0.737 0.778 0.556 CB 0.807 10 residues pruned to eliminate duplicates Z: 11 17.444 1.985 0.652 0.701 0.900 0.500 CB 1.557 11 residues pruned to eliminate duplicates Z: 10 5.509 1.868 0.325 0.401 0.667 0.444 CB 1.236 10 residues pruned to eliminate duplicates Z: 9 6.750 1.895 0.223 0.796 0.750 0.375 CB 1.060 9 residues pruned to eliminate duplicates Z: 7 2.877 1.681 0.317 0.346 0.667 0.500 CB 0.940 Z: 7 6.339 1.566 0.085 0.813 1.000 0.833 N 1.161 7 residues pruned to eliminate duplicates Z: 6 4.899 1.650 -0.025 0.739 1.000 0.400 CB 1.099 Z: 9 10.648 1.730 0.254 0.841 1.000 0.750 CB 1.294 Z: 7 2.698 1.486 0.169 0.250 0.667 0.500 CB 1.269 Z: 6 2.106 1.411 0.261 0.367 1.000 0.600 CB 0.611 Z: 15 4.148 1.656 0.524 0.182 0.571 0.286 N 1.126 13 residues pruned to eliminate duplicates Z: 6 9.319 1.888 0.389 0.718 1.000 0.600 CB 1.304 Z: 7 6.054 1.718 0.247 0.698 0.833 0.500 CB 1.155 Z: 7 5.231 1.414 0.375 0.514 0.833 0.500 O 1.300 Z: 10 12.981 1.743 0.620 0.782 0.889 0.667 CB 1.344 10 residues pruned to eliminate duplicates Z: 7 4.640 1.691 0.262 0.862 1.000 0.667 N 0.652 7 residues pruned to eliminate duplicates Z: 6 3.904 1.597 0.351 0.614 0.800 0.600 CB 0.908 Z: 7 5.244 1.971 -0.247 0.538 1.000 0.500 CB 1.389 6 0.780 1.279 0.059 0.357 0.800 0.600 N 0.376 ? Z: 6 2.313 1.803 -0.476 0.751 0.800 0.800 CB 1.095 Z: 7 5.745 1.640 0.769 0.417 1.000 0.500 CB 0.882 Z: 8 5.545 1.517 0.697 0.350 0.714 0.286 O 1.341 Z: 6 3.477 1.651 0.027 0.477 0.800 0.200 O 1.173 Z: 6 2.111 1.467 0.220 0.295 0.600 0.400 N 1.105 Z: 6 2.872 1.585 0.389 0.809 0.800 0.600 CB 0.557 Z: 7 2.694 1.783 -0.045 0.445 0.667 0.333 CB 1.025 Z: 10 9.074 1.681 0.286 0.861 1.000 0.556 CB 1.027 Z: 6 5.559 1.572 -0.007 0.756 1.000 0.400 O 1.268 6 1.975 1.558 0.197 0.465 0.800 0.800 CB 0.614 ? Z: 12 5.254 1.765 0.120 0.540 0.727 0.455 CB 1.060 6 residues pruned to eliminate duplicates 6 1.148 1.342 0.502 0.781 1.000 0.600 CB 0.199 ? Z: 9 5.297 1.712 0.371 0.328 0.875 0.625 N 1.101 6 residues pruned to eliminate duplicates 6 1.460 1.238 0.631 0.278 0.600 0.600 N 0.693 ? Z: 10 5.316 1.592 0.261 0.354 0.778 0.556 CB 1.328 Z: 13 7.938 1.885 0.304 0.471 0.917 0.250 CB 1.047 13 residues pruned to eliminate duplicates Z: 8 4.310 1.467 0.722 0.748 0.857 0.429 CB 0.603 Z: 7 2.996 1.662 0.324 0.489 0.500 0.167 N 1.124 7 residues pruned to eliminate duplicates Z: 8 14.881 1.934 0.380 0.891 1.000 0.857 CB 1.515 8 residues pruned to eliminate duplicates Z: 6 2.399 1.316 0.523 0.444 0.800 0.600 N 0.709 Z: 6 2.694 1.504 0.166 0.277 0.800 0.400 O 1.106 Z: 6 3.708 1.610 0.472 0.644 0.800 0.800 CB 0.764 Z: 7 5.035 1.682 -0.085 0.853 1.000 0.833 CB 0.987 6 residues pruned to eliminate duplicates Z: 6 2.646 1.352 0.230 0.302 0.800 0.400 CB 1.108 Z: 9 3.519 1.618 0.143 0.295 0.750 0.750 CB 1.128 6 1.282 1.276 0.234 0.278 0.600 0.600 O 0.780 ? Z: 6 2.696 1.573 0.427 0.409 0.600 0.400 CB 0.985 Z: 6 11.073 1.880 0.247 0.813 1.000 1.000 CB 1.609 Z: 6 4.286 1.893 0.313 0.543 0.800 0.400 CB 0.924 Z: 7 4.003 1.635 0.372 0.598 0.667 0.667 CB 0.995 Z: 7 3.667 1.605 0.416 0.640 0.667 0.333 CB 0.867 Z: 7 4.792 1.569 0.101 0.549 0.833 0.667 CB 1.295 Z: 7 6.947 1.474 0.631 0.821 1.000 0.833 CB 0.893 Z: 8 6.614 1.418 0.165 0.862 1.000 1.000 O 1.111 8 residues pruned to eliminate duplicates Z: 15 6.457 1.527 0.678 0.335 0.714 0.286 CB 1.129 Z: 10 7.108 1.860 0.136 0.412 0.889 0.444 CB 1.382 5 residues pruned to eliminate duplicates Z: 6 2.878 1.369 0.243 0.419 0.800 0.600 N 1.029 Z: 8 11.342 1.338 1.167 0.825 1.000 0.714 N 1.116 7 residues pruned to eliminate duplicates 6 1.689 1.730 -0.331 0.480 0.800 0.600 CB 0.832 ? Z: 6 4.500 1.584 0.327 0.565 0.800 0.400 CA 1.124 Z: 8 2.844 1.298 0.364 0.400 0.857 0.429 CB 0.787 Z: 6 2.094 1.538 0.071 0.498 0.800 0.400 CB 0.712 Z: 7 6.736 1.802 0.655 0.495 0.833 0.667 CB 1.112 Z: 7 3.126 1.396 0.330 0.618 0.833 0.667 CB 0.738 Z: 6 2.998 1.374 0.377 0.374 0.800 0.400 N 1.014 Z: 6 3.248 1.407 0.253 0.609 0.800 0.800 N 0.929 Z: 9 2.693 1.268 0.699 0.616 1.000 0.750 CB 0.396 6 1.250 1.206 0.329 0.437 0.800 0.400 CB 0.465 ? Z: 7 3.278 1.285 0.619 0.402 1.000 0.500 CB 0.713 Z: 16 11.782 1.544 0.519 0.739 0.933 0.467 CB 1.122 8 residues pruned to eliminate duplicates Z: 7 2.705 1.278 0.386 0.369 0.833 0.167 C 0.861 Z: 10 3.496 1.654 0.145 0.509 0.778 0.444 CB 0.784 Z: 7 2.408 1.546 0.327 0.250 0.667 0.500 N 0.959 Z: 12 5.669 1.547 0.480 0.529 0.818 0.455 CB 0.887 Z: 6 4.906 1.638 0.238 0.555 1.000 0.600 C 1.026 6 residues pruned to eliminate duplicates Z: 6 3.339 1.422 0.319 0.768 0.800 0.400 CB 0.785 7 1.508 1.487 0.282 0.091 0.667 0.333 O 0.820 ? Z: 16 5.821 1.497 0.369 0.228 0.867 0.267 CB 1.163 Z: 6 2.134 1.552 -0.161 0.299 0.800 0.400 CB 1.147 Z: 7 10.407 1.808 0.852 0.422 0.833 0.500 N 1.651 14 residues pruned to eliminate duplicates Z: 9 3.859 1.527 0.647 0.465 0.750 0.375 CB 0.750 7 residues pruned to eliminate duplicates Z: 6 2.431 1.549 0.054 0.292 0.800 0.400 CB 1.051 6 0.636 0.942 0.496 0.296 0.800 0.600 CB 0.317 ? Z: 6 2.613 1.446 0.391 0.523 0.600 0.400 N 0.946 Z: 6 2.660 1.331 0.256 0.657 1.000 0.400 CB 0.615 Z: 7 4.696 1.355 0.802 0.495 0.833 0.500 CB 0.947 6 1.169 1.179 0.446 0.318 0.400 0.400 O 0.938 ? Z: 9 4.760 1.637 0.127 0.486 0.750 0.500 CB 1.234 Z: 6 3.330 1.513 0.434 0.435 0.800 0.400 CB 0.917 Z: 12 2.609 1.359 0.207 0.249 0.727 0.455 CB 0.881 Z: 8 10.088 2.031 0.704 0.555 0.857 0.714 CB 1.219 7 residues pruned to eliminate duplicates Z: 9 3.102 1.610 0.212 0.270 0.625 0.375 CB 1.167 7 residues pruned to eliminate duplicates Z: 11 6.892 1.833 0.459 0.366 0.900 0.500 CB 1.045 11 residues pruned to eliminate duplicates 6 1.417 1.209 0.005 0.404 0.800 0.600 CB 0.722 ? Z: 8 2.785 1.426 0.510 0.228 0.857 0.429 CB 0.784 Z: 9 4.722 1.535 0.807 0.351 0.750 0.375 CB 0.944 Z: 6 4.831 1.382 0.779 0.584 0.800 0.400 N 1.013 7 1.822 1.854 -0.230 0.410 0.667 0.500 CB 0.858 ? Z: 15 8.230 1.650 0.599 0.477 0.786 0.571 CB 1.085 15 residues pruned to eliminate duplicates Z: 8 5.256 1.665 0.216 0.418 0.857 0.571 CB 1.246 6 1.347 1.298 0.391 0.299 0.800 0.600 N 0.522 ? Z: 7 2.962 1.512 0.907 0.235 0.500 0.167 CB 1.142 Z: 8 3.680 1.350 0.261 0.312 0.857 0.429 CB 1.175 6 1.814 1.554 0.023 0.323 0.800 0.200 N 0.776 ? Z: 7 2.790 1.511 0.127 0.251 0.833 0.167 CB 1.068 Z: 10 3.255 1.447 0.473 0.328 0.778 0.333 CB 0.791 7 residues pruned to eliminate duplicates Z: 8 3.909 1.230 0.330 0.449 1.000 0.429 CB 0.952 6 1.580 1.283 0.314 0.296 0.800 0.400 CB 0.658 ? Z: 7 3.047 1.362 0.486 0.249 0.833 0.333 N 0.985 Z: 6 2.046 1.404 0.285 0.323 0.800 0.600 N 0.771 Z: 12 3.610 1.441 0.326 0.465 0.727 0.545 CB 0.812 12 residues pruned to eliminate duplicates Z: 12 5.303 1.726 0.203 0.405 0.727 0.364 CB 1.169 Z: 8 8.013 1.577 0.562 0.465 1.000 0.571 O 1.275 Z: 8 5.405 1.662 -0.181 0.796 1.000 0.857 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 2.012 1.394 0.741 0.266 0.600 0.400 CB 0.807 Z: 8 2.971 1.332 0.486 0.219 0.714 0.429 CB 1.105 Z: 7 4.148 1.491 0.043 0.627 0.833 0.500 O 1.159 Z: 12 10.437 1.872 0.154 0.768 1.000 0.636 CB 1.149 12 residues pruned to eliminate duplicates Z: 6 3.239 1.368 0.308 0.334 1.000 0.800 CB 0.971 Z: 10 4.092 1.612 0.454 0.464 0.778 0.444 N 0.776 Z: 10 12.006 1.994 0.403 0.757 0.889 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 2.529 1.610 0.461 0.296 0.600 0.600 CB 1.006 Z: 7 8.401 1.842 0.436 0.572 1.000 0.667 CB 1.210 6 residues pruned to eliminate duplicates Z: 7 3.133 1.419 0.546 0.478 0.667 0.667 N 0.894 6 0.717 1.285 0.276 0.100 0.800 0.200 CB 0.408 ? Z: 6 2.792 1.192 0.694 0.662 1.000 0.600 N 0.532 Z: 12 4.106 1.575 0.429 0.168 0.636 0.273 N 1.294 Using tripeptides from previous cycle as seeds Z: 6 12.597 1.807 0.395 0.852 1.000 0.600 CA 1.653 7 residues pruned to eliminate duplicates Z: 6 9.597 1.661 0.614 0.634 1.000 0.600 C 1.412 6 residues pruned to eliminate duplicates Z: 7 7.110 1.607 0.709 0.556 0.833 0.333 CB 1.201 7 residues pruned to eliminate duplicates Z: 7 11.049 1.719 0.420 0.832 1.000 0.667 O 1.387 7 residues pruned to eliminate duplicates Z: 6 8.234 1.501 0.494 0.806 1.000 0.800 CB 1.257 Z: 7 5.854 1.578 0.587 0.647 0.667 0.500 N 1.248 7 residues pruned to eliminate duplicates Z: 7 5.914 1.717 0.496 0.561 0.667 0.000 N 1.328 5 residues pruned to eliminate duplicates Z: 8 5.499 1.426 0.611 0.647 0.714 0.000 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 6.827 1.668 0.571 0.311 0.875 0.250 CB 1.298 8 residues pruned to eliminate duplicates Z: 10 15.271 2.023 0.225 0.854 1.000 0.889 CB 1.517 10 residues pruned to eliminate duplicates Z: 8 6.768 1.974 0.028 0.728 0.857 0.571 CB 1.197 7 residues pruned to eliminate duplicates Z: 10 15.913 2.002 0.455 0.829 0.889 0.778 N 1.541 10 residues pruned to eliminate duplicates Z: 9 17.147 2.192 0.366 0.761 1.000 0.625 N 1.606 10 residues pruned to eliminate duplicates Z: 10 15.619 1.986 0.469 0.849 1.000 0.667 N 1.323 10 residues pruned to eliminate duplicates Z: 11 12.891 1.972 0.384 0.591 0.900 0.600 N 1.521 11 residues pruned to eliminate duplicates Z: 10 18.715 1.879 0.572 0.815 1.000 0.778 CB 1.606 10 residues pruned to eliminate duplicates Z: 9 17.683 1.930 0.703 0.828 1.000 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 7 10.601 1.824 0.480 0.720 0.833 0.833 O 1.578 Z: 7 10.234 1.887 0.573 0.589 0.833 0.667 N 1.551 7 residues pruned to eliminate duplicates Z: 7 7.830 1.919 0.659 0.420 0.667 0.667 O 1.638 14 residues pruned to eliminate duplicates Z: 10 4.223 1.677 0.736 0.269 0.556 0.444 CB 1.132 Z: 10 4.366 1.500 0.477 0.518 0.778 0.556 CB 0.830 Z: 6 3.178 1.310 0.488 0.464 1.000 0.800 CB 0.756 6 residues pruned to eliminate duplicates Z: 12 4.458 1.489 0.531 0.377 0.909 0.455 CB 0.739 10 residues pruned to eliminate duplicates Z: 8 5.101 1.357 0.698 0.608 0.714 0.571 N 1.058 10 residues pruned to eliminate duplicates Z: 7 6.050 1.475 0.708 0.653 0.833 0.667 CB 1.020 9 residues pruned to eliminate duplicates Z: 7 4.857 1.401 0.759 0.480 1.000 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 9 4.864 1.542 0.514 0.512 0.875 0.625 CB 0.832 9 residues pruned to eliminate duplicates Z: 8 3.924 1.562 0.175 0.300 0.857 0.429 N 1.179 Z: 6 4.384 1.689 0.411 0.730 0.800 0.800 CB 0.836 Z: 6 7.842 1.629 0.469 0.819 1.000 0.800 O 1.110 12 residues pruned to eliminate duplicates Z: 6 6.558 1.669 0.642 0.732 0.800 0.800 CB 1.086 7 residues pruned to eliminate duplicates 6 1.130 1.393 -0.098 0.260 0.600 0.400 N 0.882 ? 6 1.081 1.456 -0.056 0.171 0.400 0.400 CB 1.310 ? Z: 6 4.436 1.564 0.528 0.550 0.800 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 7 5.932 1.740 0.150 0.522 0.833 0.167 N 1.420 Z: 6 2.099 1.284 0.139 0.312 0.800 0.400 C 0.987 6 residues pruned to eliminate duplicates Z: 9 3.897 1.665 -0.081 0.491 0.750 0.375 CB 1.211 7 residues pruned to eliminate duplicates Z: 10 11.448 1.742 0.429 0.844 1.000 0.889 CB 1.141 10 residues pruned to eliminate duplicates Z: 8 10.451 1.814 0.236 0.782 1.000 0.429 CB 1.374 8 residues pruned to eliminate duplicates Z: 10 9.588 1.738 0.268 0.680 1.000 0.667 N 1.228 10 residues pruned to eliminate duplicates Z: 9 10.175 1.793 0.243 0.752 1.000 0.750 CB 1.289 9 residues pruned to eliminate duplicates Z: 6 3.403 1.852 -0.203 0.611 0.800 0.800 N 1.159 6 residues pruned to eliminate duplicates Z: 10 5.932 1.607 0.441 0.448 0.778 0.444 N 1.158 10 residues pruned to eliminate duplicates Z: 9 5.116 1.749 0.131 0.651 0.750 0.625 N 1.059 9 residues pruned to eliminate duplicates Z: 11 10.377 1.757 0.479 0.659 1.000 0.700 N 1.089 11 residues pruned to eliminate duplicates Z: 8 6.481 1.787 0.266 0.673 0.857 0.714 N 1.077 Z: 7 3.939 1.671 0.484 0.245 0.667 0.167 CB 1.306 6 residues pruned to eliminate duplicates Z: 8 4.940 1.556 0.263 0.487 0.857 0.571 CB 1.123 Z: 6 10.890 1.970 0.365 0.878 1.000 1.000 O 1.314 6 residues pruned to eliminate duplicates Z: 10 19.085 1.883 0.824 0.839 1.000 0.667 CB 1.383 10 residues pruned to eliminate duplicates Z: 11 16.067 1.831 0.721 0.836 0.900 0.700 CB 1.341 10 residues pruned to eliminate duplicates Z: 11 11.291 1.781 0.515 0.752 0.900 0.600 CB 1.174 11 residues pruned to eliminate duplicates Z: 7 6.167 2.139 1.000 0.495 1.000 0.500 CB 0.591 7 residues pruned to eliminate duplicates Z: 7 7.546 1.979 0.614 0.687 1.000 0.833 CB 0.812 6 residues pruned to eliminate duplicates Z: 7 5.566 1.690 0.420 0.458 0.833 0.333 N 1.186 9 residues pruned to eliminate duplicates Z: 6 3.950 1.529 0.302 0.425 0.800 0.400 N 1.199 6 residues pruned to eliminate duplicates Z: 12 6.425 1.851 0.481 0.242 0.636 0.455 CB 1.496 12 residues pruned to eliminate duplicates Z: 6 4.173 1.682 1.274 0.192 0.600 0.600 N 1.175 6 residues pruned to eliminate duplicates Z: 9 9.739 1.965 0.518 0.455 0.875 0.625 CB 1.382 9 residues pruned to eliminate duplicates Z: 6 4.246 1.266 0.384 0.770 1.000 0.800 CB 0.854 Z: 6 5.317 1.515 0.585 0.620 1.000 0.400 N 0.884 6 residues pruned to eliminate duplicates Z: 6 4.032 1.606 -0.046 0.663 1.000 0.600 CB 1.013 Z: 6 10.859 1.731 0.685 0.844 1.000 1.000 CB 1.239 6 residues pruned to eliminate duplicates Z: 13 9.494 1.684 0.419 0.627 0.917 0.583 CB 1.111 14 residues pruned to eliminate duplicates Z: 10 9.555 1.815 0.451 0.603 0.778 0.333 N 1.409 10 residues pruned to eliminate duplicates Z: 8 5.358 1.699 0.701 0.279 1.000 0.143 N 0.899 8 residues pruned to eliminate duplicates Z: 11 8.965 1.859 0.600 0.792 0.600 0.500 CB 1.229 11 residues pruned to eliminate duplicates Z: 12 10.854 1.754 0.346 0.625 0.909 0.455 CB 1.356 12 residues pruned to eliminate duplicates Z: 11 12.444 1.868 0.720 0.761 0.900 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 10.438 1.736 0.639 0.600 0.909 0.182 CB 1.106 12 residues pruned to eliminate duplicates Z: 11 7.522 1.691 0.898 0.423 0.700 0.400 CB 1.147 Z: 11 8.186 1.629 1.127 0.481 0.800 0.300 CB 0.951 23 residues pruned to eliminate duplicates Z: 12 8.715 1.731 0.580 0.675 1.000 0.273 CB 0.817 12 residues pruned to eliminate duplicates Z: 6 13.294 1.979 0.747 0.746 1.000 0.800 CB 1.380 Z: 6 12.956 1.982 0.579 0.773 1.000 1.000 CB 1.455 6 residues pruned to eliminate duplicates Z: 7 6.296 1.636 0.806 0.635 0.833 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 10 6.843 1.727 0.654 0.342 0.778 0.111 CB 1.219 Z: 7 2.677 1.679 0.355 0.188 0.667 0.167 CB 1.047 7 residues pruned to eliminate duplicates Z: 13 4.619 1.685 0.245 0.271 0.667 0.250 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 5.792 1.705 0.422 0.291 0.727 0.273 CB 1.253 10 residues pruned to eliminate duplicates Z: 6 5.346 1.587 0.394 0.694 0.800 0.400 N 1.132 6 residues pruned to eliminate duplicates Z: 17 6.282 1.610 0.312 0.286 0.812 0.375 N 1.163 11 residues pruned to eliminate duplicates Z: 7 3.716 1.605 0.075 0.389 0.833 0.500 N 1.187 7 residues pruned to eliminate duplicates Z: 6 4.192 1.315 0.324 0.416 1.000 0.400 C 1.175 5 residues pruned to eliminate duplicates Z: 6 4.425 1.380 0.825 0.624 0.800 0.400 CB 0.874 6 residues pruned to eliminate duplicates Z: 6 2.640 1.569 0.336 0.385 0.800 0.600 CB 0.796 5 residues pruned to eliminate duplicates Z: 11 4.942 1.545 0.567 0.657 0.800 0.500 CB 0.697 15 residues pruned to eliminate duplicates Z: 12 9.239 1.540 0.626 0.788 1.000 0.727 CB 0.864 10 residues pruned to eliminate duplicates Z: 9 6.179 1.511 0.365 0.493 0.875 0.375 O 1.219 9 residues pruned to eliminate duplicates Z: 10 7.487 1.726 0.117 0.557 1.000 0.667 CB 1.224 8 residues pruned to eliminate duplicates Z: 6 4.297 1.625 -0.074 0.827 1.000 0.800 N 0.962 Z: 10 7.608 1.674 0.378 0.814 1.000 0.889 CB 0.837 16 residues pruned to eliminate duplicates Z: 6 3.222 1.401 0.462 0.367 0.800 0.400 N 1.014 6 residues pruned to eliminate duplicates Z: 9 4.043 1.446 0.553 0.358 0.750 0.250 CB 0.989 9 residues pruned to eliminate duplicates Z: 7 3.043 1.693 0.502 0.223 0.500 0.333 O 1.352 Z: 10 17.585 2.036 0.591 0.763 1.000 0.889 CB 1.432 15 residues pruned to eliminate duplicates Z: 9 19.738 2.122 0.623 0.844 1.000 0.750 N 1.507 9 residues pruned to eliminate duplicates Z: 10 14.235 1.940 0.520 0.669 0.889 0.333 CB 1.549 10 residues pruned to eliminate duplicates Z: 9 15.131 2.218 0.367 0.724 0.875 0.750 CB 1.648 9 residues pruned to eliminate duplicates Z: 7 15.353 2.309 0.461 0.784 0.833 0.667 N 1.738 7 residues pruned to eliminate duplicates Z: 10 17.036 2.190 0.470 0.742 0.889 0.444 CB 1.599 10 residues pruned to eliminate duplicates Z: 10 12.842 2.010 0.960 0.783 0.667 0.556 N 1.271 10 residues pruned to eliminate duplicates Z: 10 18.389 2.026 0.806 0.848 0.889 0.556 CB 1.398 9 residues pruned to eliminate duplicates Z: 10 24.917 2.150 0.898 0.808 1.000 0.667 CB 1.556 12 residues pruned to eliminate duplicates Z: 7 5.983 1.948 0.162 0.577 0.833 0.667 CB 1.202 Z: 6 12.263 2.046 0.308 0.864 1.000 1.000 CB 1.503 7 residues pruned to eliminate duplicates Z: 7 7.518 1.771 0.329 0.810 1.000 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 4.729 1.981 -0.055 0.661 0.833 0.667 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 7.009 1.891 0.089 0.591 0.889 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 6 4.325 1.510 0.398 0.493 1.000 0.400 CB 0.922 Z: 9 5.837 1.431 0.646 0.661 0.875 0.125 CB 0.863 Z: 9 6.094 1.399 0.736 0.489 0.750 0.250 N 1.197 9 residues pruned to eliminate duplicates Z: 10 4.337 1.637 0.173 0.476 0.778 0.333 CB 0.992 21 residues pruned to eliminate duplicates Z: 12 12.500 2.032 0.471 0.654 0.727 0.545 CB 1.502 12 residues pruned to eliminate duplicates Z: 10 16.161 2.194 0.497 0.616 0.778 0.556 CB 1.889 10 residues pruned to eliminate duplicates Z: 10 20.521 2.234 0.716 0.609 0.889 0.444 CB 1.810 8 residues pruned to eliminate duplicates Z: 7 17.019 2.141 0.650 0.842 0.833 0.667 CB 1.758 7 residues pruned to eliminate duplicates Z: 8 14.845 2.293 0.606 0.685 0.714 0.571 CB 1.799 8 residues pruned to eliminate duplicates Z: 8 8.717 2.089 1.042 0.550 0.571 0.286 N 1.288 8 residues pruned to eliminate duplicates Z: 10 11.764 2.176 0.371 0.594 0.778 0.444 N 1.545 10 residues pruned to eliminate duplicates Z: 10 11.814 1.910 0.708 0.798 0.667 0.556 N 1.395 10 residues pruned to eliminate duplicates Z: 11 18.221 2.032 0.809 0.690 0.900 0.500 N 1.464 11 residues pruned to eliminate duplicates Z: 12 15.568 1.883 0.492 0.826 0.909 0.727 N 1.385 11 residues pruned to eliminate duplicates Z: 13 13.444 1.915 0.550 0.691 0.750 0.500 CB 1.463 13 residues pruned to eliminate duplicates Z: 12 5.009 1.556 0.369 0.468 0.818 0.545 CB 0.895 Z: 8 4.606 1.535 0.661 0.584 1.000 0.429 CB 0.630 8 residues pruned to eliminate duplicates Z: 7 3.630 1.543 0.730 0.518 0.833 0.500 CB 0.655 7 residues pruned to eliminate duplicates Z: 7 5.405 1.695 0.500 0.366 0.833 0.667 CB 1.202 7 residues pruned to eliminate duplicates Z: 8 4.544 1.718 0.309 0.430 0.857 0.429 CB 0.958 8 residues pruned to eliminate duplicates Z: 8 7.451 1.704 0.486 0.527 0.857 0.429 N 1.264 5 residues pruned to eliminate duplicates Z: 9 5.517 1.640 0.455 0.483 0.750 0.500 O 1.109 9 residues pruned to eliminate duplicates Z: 10 7.474 1.863 0.159 0.591 0.778 0.444 CB 1.359 10 residues pruned to eliminate duplicates Z: 7 11.412 1.809 0.416 0.793 1.000 0.667 O 1.407 7 residues pruned to eliminate duplicates Z: 7 9.777 1.796 0.331 0.772 1.000 0.667 N 1.312 7 residues pruned to eliminate duplicates Z: 11 10.572 1.835 0.312 0.621 0.900 0.600 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 12.764 1.848 0.279 0.674 1.000 0.400 CB 1.455 12 residues pruned to eliminate duplicates Z: 12 6.253 1.874 0.087 0.542 0.909 0.636 CB 0.977 12 residues pruned to eliminate duplicates Z: 7 3.739 1.744 0.277 0.232 0.833 0.333 CB 1.123 Z: 11 10.678 1.837 0.318 0.793 1.000 0.600 CB 1.079 4 residues pruned to eliminate duplicates Z: 11 10.358 2.012 0.478 0.601 0.900 0.500 N 1.111 11 residues pruned to eliminate duplicates Z: 10 7.387 2.137 0.425 0.480 0.778 0.444 N 1.061 10 residues pruned to eliminate duplicates Z: 13 9.808 2.003 0.434 0.397 0.833 0.417 N 1.318 13 residues pruned to eliminate duplicates Z: 11 8.489 2.104 0.138 0.501 0.900 0.800 CB 1.244 11 residues pruned to eliminate duplicates Z: 9 11.581 2.091 0.779 0.545 1.000 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 9 12.375 2.243 0.443 0.520 0.875 0.375 CB 1.515 9 residues pruned to eliminate duplicates Z: 8 10.936 2.071 0.672 0.488 1.000 0.286 N 1.208 8 residues pruned to eliminate duplicates Z: 8 10.962 2.190 0.596 0.626 0.714 0.571 N 1.474 10 residues pruned to eliminate duplicates Z: 10 6.828 1.413 0.401 0.687 1.000 0.556 CB 0.969 Z: 10 6.119 1.403 0.295 0.669 0.889 0.667 O 1.081 10 residues pruned to eliminate duplicates Z: 9 6.193 1.371 0.291 0.639 1.000 0.625 O 1.086 9 residues pruned to eliminate duplicates Z: 15 8.415 1.441 0.290 0.709 0.857 0.571 O 1.167 9 residues pruned to eliminate duplicates Z: 11 9.022 1.434 0.401 0.802 1.000 0.600 CB 1.091 11 residues pruned to eliminate duplicates Z: 8 5.674 1.386 0.565 0.532 0.857 0.286 O 1.118 8 residues pruned to eliminate duplicates Z: 8 5.383 1.792 0.116 0.549 0.857 0.714 CB 1.132 8 residues pruned to eliminate duplicates Z: 11 7.015 1.577 0.654 0.575 0.800 0.400 N 0.989 10 residues pruned to eliminate duplicates Z: 7 8.190 1.708 0.400 0.682 1.000 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 4.856 1.420 0.563 0.655 0.714 0.571 N 1.002 Z: 9 3.769 1.306 0.674 0.596 0.750 0.250 N 0.742 6 residues pruned to eliminate duplicates Z: 6 4.580 1.306 0.545 0.789 1.000 0.800 O 0.787 6 residues pruned to eliminate duplicates 6 1.335 1.455 0.672 0.152 0.800 0.000 N 0.470 ? Z: 7 2.542 1.762 0.407 0.264 0.500 0.000 CB 1.097 Z: 9 4.069 1.560 0.615 0.429 0.625 0.500 CB 0.984 5 residues pruned to eliminate duplicates Z: 7 2.231 1.472 0.805 0.308 0.667 0.167 N 0.637 7 residues pruned to eliminate duplicates Z: 7 3.265 1.560 0.637 0.237 0.667 0.333 N 1.063 7 residues pruned to eliminate duplicates Z: 9 5.529 1.708 0.542 0.622 0.875 0.500 CB 0.756 9 residues pruned to eliminate duplicates Z: 11 5.557 1.776 0.431 0.664 0.700 0.300 N 0.849 Z: 7 6.941 1.773 0.345 0.765 0.833 0.667 CB 1.127 24 residues pruned to eliminate duplicates Z: 12 9.134 1.561 0.298 0.837 1.000 0.909 CB 1.017 10 residues pruned to eliminate duplicates Z: 11 11.947 1.706 0.369 0.840 1.000 0.800 CB 1.208 12 residues pruned to eliminate duplicates Z: 10 9.188 1.756 0.340 0.746 0.889 0.778 CB 1.175 10 residues pruned to eliminate duplicates Z: 8 7.147 1.849 0.248 0.672 0.714 0.571 N 1.398 8 residues pruned to eliminate duplicates Z: 12 8.681 1.842 0.220 0.619 0.818 0.636 N 1.271 12 residues pruned to eliminate duplicates 355 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 9 D: 6 E: 15 F: 8 G: 7 H: 16 I: 13 J: 6 K: 7 L: 6 M: 7 N: 8 O: 6 P: 9 Q: 10 R: 8 S: 6 T: 9 U: 8 V: 12 W: 10 X: 14 Y: 6 Z: 10 Z: 7 Z: 14 Z: 10 Z: 6 Z: 13 Z: 11 Z: 10 Z: 17 Z: 11 Z: 14 Z: 12 CC for partial structure against native data = 13.01 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.476, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.574, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4312 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 916 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.253 1.920 0.408 0.779 1.000 0.750 CB 1.253 B: 13 19.626 1.958 0.418 0.837 1.000 0.750 CB 1.526 C: 9 14.469 1.993 0.454 0.620 1.000 0.625 CB 1.576 D: 18 11.514 2.050 0.430 0.552 0.824 0.588 CB 1.100 9 residues pruned to eliminate duplicates E: 9 9.478 2.093 0.835 0.754 0.875 0.750 CB 0.795 F: 7 6.568 1.616 0.511 0.753 1.000 0.667 CB 0.876 G: 6 8.650 1.976 0.783 0.583 0.800 0.600 CB 1.268 H: 11 20.524 2.041 0.870 0.801 0.800 0.700 CB 1.634 11 residues pruned to eliminate duplicates I: 7 6.621 1.786 0.437 0.654 0.833 0.500 CB 1.096 J: 12 14.039 1.996 0.385 0.732 0.727 0.636 CB 1.709 14 residues pruned to eliminate duplicates K: 11 15.533 2.146 0.355 0.715 0.800 0.600 O 1.737 11 residues pruned to eliminate duplicates L: 10 10.470 1.910 0.585 0.912 1.000 0.889 CB 0.817 10 residues pruned to eliminate duplicates M: 7 11.292 2.098 0.829 0.615 0.833 0.167 CB 1.293 N: 10 7.216 1.876 0.581 0.347 0.778 0.667 CB 1.232 O: 8 5.103 1.741 0.270 0.438 1.000 0.286 CB 0.930 P: 6 7.524 2.194 -0.021 0.460 1.000 0.800 CB 1.632 Q: 8 13.393 2.011 0.485 0.824 1.000 1.000 CB 1.281 7 residues pruned to eliminate duplicates R: 6 7.042 1.916 0.202 0.681 0.800 0.800 CB 1.448 S: 6 9.117 1.932 0.363 0.731 1.000 0.800 CB 1.257 T: 7 6.783 1.931 0.638 0.695 0.667 0.500 N 1.099 U: 8 10.592 2.072 0.080 0.795 1.000 0.714 CB 1.381 8 residues pruned to eliminate duplicates V: 7 6.568 1.719 0.296 0.815 1.000 0.667 CB 0.915 7 residues pruned to eliminate duplicates W: 10 13.497 1.888 0.423 0.785 0.889 0.778 CB 1.466 X: 9 10.855 2.025 0.232 0.817 0.875 0.875 CB 1.335 5 residues pruned to eliminate duplicates Y: 8 5.447 1.817 0.192 0.495 0.857 0.429 CB 1.115 Z: 8 3.447 1.607 0.722 0.360 0.571 0.286 CB 0.958 Z: 8 6.214 2.040 0.311 0.813 0.714 0.714 CB 0.936 6 residues pruned to eliminate duplicates Z: 11 5.332 1.865 0.401 0.452 0.600 0.400 CB 1.130 11 residues pruned to eliminate duplicates Z: 6 11.437 2.063 0.061 0.836 1.000 1.000 CB 1.749 Z: 12 21.301 2.028 0.760 0.854 1.000 0.727 CB 1.329 Z: 6 13.564 2.239 0.538 0.831 1.000 1.000 CB 1.323 7 residues pruned to eliminate duplicates Z: 6 13.811 1.928 1.146 0.798 1.000 0.800 N 1.150 6 residues pruned to eliminate duplicates Z: 8 8.510 2.025 0.706 0.734 0.714 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 9 6.829 2.027 0.305 0.499 0.750 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 3.079 1.557 0.002 0.363 1.000 0.400 CB 1.022 Z: 9 15.267 2.142 0.356 0.782 1.000 0.625 CB 1.449 9 residues pruned to eliminate duplicates Z: 6 5.420 1.660 0.086 0.708 1.000 0.600 N 1.114 Z: 7 10.948 1.786 0.501 0.876 1.000 0.833 CB 1.211 Z: 10 6.853 1.899 0.265 0.347 0.778 0.444 CB 1.444 Z: 7 6.526 1.973 0.215 0.741 0.667 0.500 N 1.343 7 residues pruned to eliminate duplicates Z: 7 5.472 1.587 0.163 0.641 0.833 0.667 CB 1.273 Z: 6 2.644 1.750 0.343 0.339 0.400 0.400 N 1.500 Z: 7 3.741 1.618 0.230 0.249 1.000 0.500 N 1.025 Z: 6 3.388 1.882 0.653 0.285 0.600 0.600 CB 1.034 Z: 8 11.006 2.020 0.720 0.472 0.857 0.571 CB 1.437 Z: 9 3.530 1.791 0.085 0.307 0.625 0.625 N 1.273 9 residues pruned to eliminate duplicates Z: 11 11.835 1.987 0.495 0.720 1.000 0.800 CB 1.033 Z: 7 4.526 1.594 0.799 0.355 0.667 0.500 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 11.151 1.881 0.146 0.886 1.000 1.000 CB 1.524 7 residues pruned to eliminate duplicates Z: 6 6.784 1.738 0.667 0.785 0.800 0.600 CB 1.019 Z: 15 9.543 1.955 0.312 0.357 0.857 0.500 CB 1.353 10 residues pruned to eliminate duplicates Z: 10 8.422 1.874 0.562 0.669 0.889 0.667 CB 0.923 10 residues pruned to eliminate duplicates Z: 10 13.653 2.028 0.733 0.836 0.778 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 8 5.477 1.771 0.027 0.686 0.714 0.571 CB 1.344 Z: 13 8.329 1.763 0.615 0.544 0.833 0.333 N 0.970 13 residues pruned to eliminate duplicates Z: 9 3.977 1.663 0.164 0.249 1.000 0.625 CB 0.969 Z: 10 7.607 2.086 0.269 0.815 0.889 0.667 CB 0.819 10 residues pruned to eliminate duplicates Z: 6 3.570 1.579 0.718 0.310 0.800 0.600 N 0.909 Z: 8 5.383 1.759 0.543 0.338 0.714 0.429 CB 1.252 Z: 9 4.003 1.833 0.164 0.449 0.625 0.375 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 9.927 1.894 0.199 0.865 1.000 1.000 CB 1.132 Z: 6 2.945 1.626 0.694 0.272 0.600 0.400 CB 1.032 Z: 8 6.204 1.829 0.255 0.610 0.714 0.571 CB 1.288 Z: 10 4.102 1.507 0.520 0.222 0.778 0.333 N 1.063 Z: 6 4.254 1.722 0.170 0.654 0.800 0.600 CB 1.023 Z: 10 8.656 1.910 0.118 0.643 0.889 0.667 CB 1.330 8 residues pruned to eliminate duplicates 6 1.358 1.583 0.055 0.280 0.400 0.200 CB 1.165 ? Z: 19 6.555 1.867 0.183 0.234 0.722 0.444 CB 1.320 10 residues pruned to eliminate duplicates Z: 8 3.004 1.796 0.395 0.317 0.571 0.571 CB 0.971 7 residues pruned to eliminate duplicates Z: 10 7.610 1.741 0.624 0.746 0.778 0.556 CB 0.926 10 residues pruned to eliminate duplicates Z: 7 3.399 1.538 0.182 0.867 1.000 0.667 CB 0.558 6 residues pruned to eliminate duplicates Z: 6 3.484 1.662 0.270 0.577 0.800 0.600 CB 0.857 Z: 8 5.427 1.637 0.352 0.763 0.714 0.714 CB 1.028 Z: 7 4.498 1.597 -0.178 0.574 1.000 0.500 CB 1.302 Z: 9 8.623 1.735 0.300 0.597 0.875 0.500 CB 1.408 Z: 9 4.950 1.701 0.284 0.413 0.875 0.375 CB 1.003 9 residues pruned to eliminate duplicates Z: 7 3.327 1.649 -0.088 0.488 0.833 0.500 CB 1.097 Z: 6 8.518 1.928 0.449 0.580 1.000 0.600 CB 1.263 Z: 7 9.343 2.128 0.283 0.614 0.833 0.667 CB 1.506 7 residues pruned to eliminate duplicates Z: 10 6.737 1.832 0.173 0.607 0.778 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 13 8.475 1.618 0.724 0.590 0.833 0.667 CB 0.965 10 residues pruned to eliminate duplicates Z: 6 4.882 1.428 0.947 0.320 0.800 0.200 CB 1.197 Z: 9 5.083 1.616 0.469 0.346 0.750 0.375 CB 1.193 Z: 10 13.174 2.002 0.431 0.858 1.000 0.778 CB 1.129 11 residues pruned to eliminate duplicates Z: 6 4.556 1.948 0.345 0.699 0.800 0.800 CB 0.811 6 residues pruned to eliminate duplicates Z: 12 14.951 1.963 0.090 0.834 1.000 0.636 O 1.581 12 residues pruned to eliminate duplicates Z: 6 7.119 1.592 0.646 0.717 1.000 0.600 CB 0.999 Z: 8 9.278 1.606 0.695 0.804 0.857 0.571 CB 1.152 7 residues pruned to eliminate duplicates Z: 6 3.811 1.545 0.526 0.712 0.600 0.600 CB 0.994 Z: 9 6.444 1.910 0.277 0.423 0.750 0.250 N 1.349 6 1.779 1.524 0.157 0.353 0.600 0.600 CB 0.882 ? Z: 6 3.081 1.563 0.118 0.438 0.800 0.400 CB 1.051 Z: 6 2.724 1.540 0.259 0.348 0.800 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 11 5.345 1.597 0.695 0.377 0.700 0.300 CB 1.018 Z: 7 4.741 1.540 0.684 0.416 0.667 0.500 CB 1.222 Z: 9 8.568 1.901 0.015 0.836 0.875 0.875 CB 1.344 7 residues pruned to eliminate duplicates 6 1.131 1.280 0.535 0.299 0.600 0.600 CB 0.537 ? Z: 6 5.974 1.784 0.169 0.580 1.000 0.600 N 1.187 Z: 6 5.661 1.845 0.456 0.705 0.800 0.600 CB 0.977 Z: 8 5.616 1.728 0.097 0.757 1.000 0.429 N 0.891 8 residues pruned to eliminate duplicates Z: 8 5.921 1.933 0.867 0.828 0.857 0.857 CB 0.545 Z: 8 10.418 1.621 0.668 0.850 1.000 1.000 N 1.079 7 residues pruned to eliminate duplicates Z: 6 5.952 1.610 0.329 0.765 1.000 0.800 CB 0.983 Z: 7 4.219 1.643 0.269 0.316 0.833 0.500 C 1.215 Z: 6 3.991 1.575 0.322 0.361 1.000 0.200 CB 0.996 6 residues pruned to eliminate duplicates Z: 10 4.696 1.675 0.481 0.370 0.778 0.444 CB 0.931 Z: 6 5.237 1.879 0.452 0.375 0.800 0.400 CB 1.227 6 residues pruned to eliminate duplicates Z: 10 13.732 1.929 0.814 0.605 0.778 0.667 O 1.522 10 residues pruned to eliminate duplicates Z: 7 4.760 1.943 0.297 0.436 0.667 0.500 CB 1.236 Z: 11 6.218 1.452 0.305 0.528 0.900 0.500 N 1.121 Z: 8 9.687 1.839 0.394 0.512 1.000 0.286 CB 1.412 8 residues pruned to eliminate duplicates Z: 8 3.678 1.651 0.204 0.803 0.857 0.714 CB 0.626 8 residues pruned to eliminate duplicates Z: 13 4.260 1.524 0.338 0.296 0.833 0.583 CB 0.910 Z: 8 4.305 1.579 0.507 0.319 0.714 0.429 N 1.169 5 residues pruned to eliminate duplicates Z: 8 5.021 1.491 0.609 0.388 0.857 0.286 CB 1.040 Z: 7 3.582 1.449 0.334 0.244 0.833 0.333 N 1.220 Z: 6 4.635 1.395 0.435 0.421 1.000 0.800 N 1.124 Z: 14 7.541 1.621 0.525 0.710 0.692 0.462 N 1.010 8 residues pruned to eliminate duplicates Z: 10 4.330 1.417 0.501 0.351 0.778 0.444 N 1.026 Z: 8 6.408 1.562 0.387 0.776 0.857 0.714 CB 1.022 Z: 7 6.055 1.564 0.216 0.450 1.000 0.500 CB 1.368 Z: 8 2.606 1.565 0.380 0.255 0.571 0.429 CB 1.056 Z: 7 2.970 1.706 0.339 0.312 0.500 0.500 N 1.307 8 1.753 1.567 0.344 0.181 0.714 0.143 CB 0.646 ? Z: 6 2.128 1.602 0.090 0.124 1.000 0.400 CB 0.873 Z: 13 12.981 1.854 0.483 0.684 0.833 0.500 CB 1.381 Z: 6 2.212 1.469 0.116 0.201 0.800 0.200 CB 1.075 Z: 10 4.712 1.322 0.515 0.405 0.778 0.556 N 1.115 Z: 10 2.768 1.488 0.374 0.226 0.778 0.556 N 0.799 Z: 7 3.007 1.719 0.213 0.409 0.833 0.167 CB 0.778 7 residues pruned to eliminate duplicates Z: 9 8.164 1.886 0.291 0.676 0.875 0.750 CB 1.152 Z: 24 5.927 1.612 0.434 0.213 0.696 0.217 CB 1.078 Z: 15 6.446 1.602 0.474 0.366 0.714 0.429 CB 1.179 15 residues pruned to eliminate duplicates Z: 12 6.544 1.708 0.397 0.289 0.727 0.364 CB 1.441 Z: 8 3.684 1.439 0.428 0.414 0.714 0.571 N 1.038 6 1.813 1.208 0.717 0.305 0.600 0.600 N 0.810 ? Z: 8 3.800 1.683 0.242 0.384 0.857 0.429 CB 0.907 8 residues pruned to eliminate duplicates 7 1.836 1.487 0.286 0.264 0.667 0.333 CB 0.770 ? Z: 6 8.155 1.779 0.272 0.670 1.000 1.000 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 2.871 1.743 0.546 0.468 0.600 0.400 CB 0.821 Z: 7 2.680 1.332 0.392 0.332 0.833 0.333 N 0.852 Z: 7 3.028 1.558 0.185 0.424 0.833 0.333 CB 0.870 Z: 10 6.339 1.755 0.429 0.507 0.667 0.333 CB 1.254 7 1.737 1.432 0.264 0.389 0.667 0.333 CB 0.661 ? Z: 6 6.396 1.798 0.319 0.429 1.000 0.600 CB 1.299 Z: 7 2.825 1.421 0.245 0.434 0.833 0.833 CB 0.837 Z: 6 2.588 1.147 0.657 0.463 0.800 0.400 O 0.791 Z: 7 5.731 1.826 0.045 0.353 1.000 0.333 CB 1.439 Z: 7 4.464 1.672 0.239 0.349 0.833 0.500 CB 1.244 Z: 9 3.735 1.465 0.528 0.182 0.750 0.375 N 1.154 Z: 7 2.685 1.246 0.605 0.240 0.833 0.333 C 0.888 6 1.951 1.267 0.246 0.462 1.000 0.400 O 0.574 ? Z: 8 3.302 1.487 0.021 0.291 1.000 0.571 CB 1.039 8 residues pruned to eliminate duplicates Z: 7 2.628 1.392 0.416 0.432 1.000 0.333 CB 0.584 Z: 8 3.505 1.539 0.259 0.324 0.714 0.429 CB 1.162 Z: 8 3.958 1.676 0.651 0.398 0.571 0.286 CB 1.053 Z: 9 5.837 1.873 0.036 0.548 0.875 0.750 CB 1.161 16 residues pruned to eliminate duplicates Z: 8 2.525 1.347 0.445 0.504 0.714 0.571 CB 0.684 Z: 9 2.083 1.591 0.479 0.094 0.500 0.250 CB 1.053 Z: 7 6.620 1.733 0.394 0.513 0.833 0.500 N 1.326 Z: 9 3.393 1.359 0.441 0.187 0.875 0.625 CB 1.020 Z: 11 7.114 1.685 0.358 0.678 0.900 0.600 CB 0.927 10 residues pruned to eliminate duplicates Z: 9 2.882 1.398 0.506 0.299 0.750 0.375 CB 0.807 Z: 6 2.203 1.222 0.511 0.366 0.800 0.400 CB 0.770 Z: 6 3.383 1.910 -0.063 0.572 0.600 0.400 O 1.314 6 1.805 1.683 -0.099 0.365 0.600 0.400 CB 1.026 ? Z: 7 7.133 1.925 0.687 0.249 0.833 0.333 CB 1.437 9 1.638 1.676 -0.031 0.295 0.625 0.625 CB 0.717 ? Z: 11 4.492 1.655 0.492 0.428 0.700 0.500 CB 0.886 9 residues pruned to eliminate duplicates Z: 8 4.022 1.473 0.492 0.458 0.714 0.429 CB 1.010 Z: 13 2.761 1.834 -0.033 0.276 0.833 0.333 CB 0.695 6 1.639 1.429 0.474 0.284 0.600 0.400 CB 0.740 ? 6 1.532 1.340 0.415 0.552 0.600 0.600 CB 0.573 ? Z: 6 6.052 1.732 0.626 0.373 1.000 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 13 9.797 1.750 0.246 0.510 0.917 0.500 N 1.402 7 residues pruned to eliminate duplicates Z: 7 3.591 1.462 0.663 0.387 0.667 0.500 CB 1.019 Z: 6 2.563 1.657 -0.120 0.785 0.800 0.600 CB 0.765 Z: 9 2.467 1.361 0.723 0.276 0.625 0.375 N 0.766 Z: 6 3.054 1.694 -0.054 0.364 0.800 0.400 CB 1.233 Z: 8 4.159 1.598 0.500 0.341 0.714 0.286 CB 1.092 7 residues pruned to eliminate duplicates Z: 8 5.647 1.629 0.106 0.577 0.857 0.857 CB 1.283 Z: 7 2.861 1.396 0.063 0.401 0.833 0.333 O 1.049 6 1.288 0.980 0.712 0.282 0.800 0.400 N 0.549 ? Z: 7 3.590 1.686 0.876 0.171 0.500 0.167 CB 1.382 Z: 7 3.246 1.686 -0.088 0.587 0.667 0.667 CB 1.188 Z: 7 3.532 1.536 0.231 0.431 1.000 0.500 CB 0.819 Z: 6 4.704 1.431 0.858 0.591 0.800 0.600 O 0.907 Z: 6 3.546 1.218 0.905 0.443 0.800 0.800 O 0.906 Z: 6 6.123 1.337 0.708 0.775 0.800 0.800 O 1.175 Z: 10 8.538 1.796 0.600 0.673 0.778 0.667 N 1.085 Z: 6 4.713 1.551 0.552 0.541 0.800 0.600 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 5.894 1.752 0.287 0.487 0.800 0.400 CB 1.481 6 1.238 1.709 -0.068 0.175 0.600 0.400 N 0.859 ? Z: 14 8.618 2.024 0.605 0.511 0.846 0.231 CB 0.860 14 residues pruned to eliminate duplicates Z: 8 11.827 1.903 0.498 0.806 1.000 0.857 CB 1.202 7 1.776 1.429 0.517 0.491 0.667 0.333 CB 0.507 ? Z: 8 5.222 1.853 0.036 0.611 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates 6 1.976 1.299 0.410 0.545 0.600 0.600 N 0.770 ? 7 1.438 1.382 0.780 0.128 0.500 0.167 CA 0.761 ? Z: 13 8.291 1.698 0.300 0.724 0.750 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 7 2.231 1.212 0.079 0.415 0.833 0.333 O 0.913 Z: 13 5.301 1.585 0.208 0.339 0.833 0.417 CB 1.144 9 residues pruned to eliminate duplicates Z: 12 2.870 1.310 0.598 0.169 0.636 0.364 CB 0.970 Z: 15 13.131 1.788 0.370 0.688 0.929 0.500 CB 1.298 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.577 2.214 0.215 0.387 1.000 0.400 CB 1.609 6 residues pruned to eliminate duplicates Z: 6 8.130 1.928 0.589 0.267 1.000 0.000 CB 1.548 5 residues pruned to eliminate duplicates Z: 6 3.968 1.779 0.447 0.404 0.800 0.600 CB 0.953 6 residues pruned to eliminate duplicates Z: 9 10.034 2.073 0.567 0.552 0.750 0.625 CB 1.385 9 residues pruned to eliminate duplicates Z: 7 7.343 1.979 0.343 0.356 0.833 0.667 CB 1.581 8 residues pruned to eliminate duplicates Z: 6 3.233 1.476 0.326 0.271 1.000 0.400 N 0.958 Z: 6 12.954 2.112 0.299 0.628 1.000 0.800 CB 1.872 6 residues pruned to eliminate duplicates Z: 6 13.837 2.081 0.258 0.819 1.000 0.800 CB 1.792 6 residues pruned to eliminate duplicates Z: 6 9.957 2.099 0.206 0.721 0.800 0.600 O 1.801 6 residues pruned to eliminate duplicates Z: 7 9.407 1.715 0.382 0.675 1.000 0.667 CB 1.379 7 residues pruned to eliminate duplicates Z: 8 3.923 1.648 0.268 0.494 0.714 0.429 CB 1.000 8 residues pruned to eliminate duplicates Z: 19 7.369 1.640 0.397 0.311 0.667 0.444 CB 1.402 29 residues pruned to eliminate duplicates Z: 8 3.516 1.472 0.567 0.252 0.571 0.286 N 1.341 8 residues pruned to eliminate duplicates Z: 9 5.683 1.741 0.515 0.210 0.875 0.125 CB 1.225 Z: 7 5.190 1.457 0.165 0.569 0.833 0.167 O 1.402 7 residues pruned to eliminate duplicates Z: 7 4.643 1.823 0.643 0.156 0.667 0.000 CB 1.447 7 residues pruned to eliminate duplicates Z: 6 3.816 1.836 1.112 0.114 0.600 0.000 CB 1.194 6 residues pruned to eliminate duplicates Z: 8 7.830 1.704 0.384 0.506 0.857 0.286 CB 1.455 Z: 8 15.424 1.691 0.879 0.845 1.000 0.714 CB 1.364 8 residues pruned to eliminate duplicates Z: 11 6.351 1.720 0.515 0.384 0.800 0.600 CB 1.090 19 residues pruned to eliminate duplicates Z: 8 11.748 1.871 0.816 0.699 0.857 0.571 CB 1.272 16 residues pruned to eliminate duplicates Z: 10 15.697 1.523 1.309 0.728 1.000 0.667 N 1.211 9 residues pruned to eliminate duplicates Z: 9 11.938 1.635 1.144 0.774 0.875 0.625 CB 1.081 9 residues pruned to eliminate duplicates Z: 8 3.498 1.752 0.135 0.292 0.714 0.143 CB 1.174 8 residues pruned to eliminate duplicates Z: 8 2.504 1.639 0.456 0.256 0.571 0.286 CB 0.918 8 residues pruned to eliminate duplicates Z: 9 2.561 1.747 0.377 0.241 0.625 0.625 CB 0.813 9 residues pruned to eliminate duplicates Z: 8 2.246 1.678 0.418 0.221 0.571 0.429 CB 0.865 8 residues pruned to eliminate duplicates 7 1.847 1.715 -0.151 0.246 0.667 0.333 CB 1.041 ? Z: 8 4.421 1.848 0.182 0.280 0.857 0.286 CB 1.144 Z: 6 2.658 1.805 -0.123 0.302 1.000 0.400 CB 0.937 7 residues pruned to eliminate duplicates 6 1.233 1.477 0.309 0.218 0.400 0.200 CB 0.994 ? Z: 6 3.418 1.501 0.172 0.452 0.800 0.400 N 1.140 Z: 6 3.284 1.652 -0.008 0.445 0.800 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 8 5.671 1.995 -0.046 0.547 0.857 0.714 CB 1.256 18 residues pruned to eliminate duplicates Z: 6 5.642 1.364 0.852 0.357 1.000 0.400 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 7.142 1.815 0.757 0.693 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 11.370 1.923 0.487 0.831 0.800 0.400 CB 1.670 8 residues pruned to eliminate duplicates Z: 7 10.246 1.584 0.526 0.822 1.000 0.667 CA 1.308 6 residues pruned to eliminate duplicates Z: 7 14.557 1.744 0.662 0.796 1.000 0.667 CB 1.581 10 residues pruned to eliminate duplicates Z: 7 13.708 1.690 0.676 0.771 1.000 0.667 CA 1.555 7 residues pruned to eliminate duplicates Z: 10 6.674 1.786 0.457 0.468 0.778 0.444 CB 1.135 10 residues pruned to eliminate duplicates Z: 11 8.245 1.749 0.531 0.489 0.800 0.200 CB 1.231 11 residues pruned to eliminate duplicates Z: 9 9.629 1.898 0.470 0.511 0.875 0.375 CB 1.380 7 residues pruned to eliminate duplicates Z: 8 3.762 1.676 0.237 0.376 0.571 0.286 N 1.370 8 residues pruned to eliminate duplicates Z: 10 6.136 1.881 0.496 0.414 0.667 0.222 CB 1.193 10 residues pruned to eliminate duplicates Z: 8 11.222 2.150 0.707 0.487 0.857 0.286 CB 1.367 Z: 8 12.343 2.251 0.246 0.818 0.857 0.714 CB 1.472 16 residues pruned to eliminate duplicates Z: 8 15.236 2.103 0.637 0.783 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 8 13.583 2.117 0.673 0.765 1.000 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 10 10.331 2.108 0.129 0.660 0.889 0.667 N 1.403 10 residues pruned to eliminate duplicates Z: 8 12.973 2.094 0.445 0.745 1.000 0.571 CB 1.302 8 residues pruned to eliminate duplicates Z: 11 13.663 1.994 0.403 0.734 0.900 0.600 CB 1.391 11 residues pruned to eliminate duplicates Z: 7 3.365 1.559 0.315 0.361 0.667 0.333 O 1.167 Z: 7 7.742 1.514 0.392 0.753 1.000 1.000 O 1.197 7 residues pruned to eliminate duplicates Z: 8 10.047 1.731 0.608 0.640 1.000 0.286 O 1.197 7 residues pruned to eliminate duplicates Z: 8 9.962 1.717 0.500 0.671 1.000 0.571 O 1.248 8 residues pruned to eliminate duplicates Z: 11 8.983 1.480 0.699 0.739 0.900 0.700 O 1.013 8 residues pruned to eliminate duplicates Z: 9 5.765 1.510 0.343 0.658 0.875 0.625 O 0.991 9 residues pruned to eliminate duplicates Z: 10 7.685 1.663 0.425 0.616 0.778 0.778 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 7.999 1.783 0.749 0.768 0.800 0.800 CB 1.130 7 residues pruned to eliminate duplicates Z: 11 8.118 1.690 0.408 0.817 1.000 0.800 CB 0.819 11 residues pruned to eliminate duplicates Z: 10 8.042 1.778 0.083 0.595 1.000 0.444 CB 1.271 8 residues pruned to eliminate duplicates Z: 11 6.275 1.756 0.608 0.776 0.900 0.600 CB 0.611 11 residues pruned to eliminate duplicates Z: 6 4.643 1.912 -0.072 0.736 0.800 0.200 CB 1.183 6 residues pruned to eliminate duplicates Z: 6 3.397 1.782 -0.069 0.708 0.800 0.600 N 0.948 6 residues pruned to eliminate duplicates Z: 13 4.021 1.513 0.124 0.401 0.750 0.250 CB 1.010 8 residues pruned to eliminate duplicates Z: 7 3.128 1.424 0.849 0.263 0.667 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 8 7.602 2.091 0.384 0.465 0.857 0.571 CB 1.201 9 residues pruned to eliminate duplicates Z: 11 11.144 2.004 0.563 0.795 0.900 0.500 CB 0.965 9 residues pruned to eliminate duplicates Z: 10 10.803 2.204 0.321 0.868 0.889 0.778 CB 1.018 10 residues pruned to eliminate duplicates Z: 11 14.515 2.042 0.594 0.862 1.000 0.700 CB 1.035 11 residues pruned to eliminate duplicates Z: 10 14.617 2.177 0.605 0.748 0.889 0.667 CB 1.257 11 residues pruned to eliminate duplicates Z: 12 20.243 2.007 0.679 0.838 1.000 0.909 CB 1.353 11 residues pruned to eliminate duplicates Z: 7 13.545 2.215 0.683 0.799 0.833 0.667 CB 1.371 7 residues pruned to eliminate duplicates Z: 13 12.356 1.940 0.683 0.702 0.833 0.750 CB 1.090 13 residues pruned to eliminate duplicates Z: 11 11.668 2.181 0.608 0.765 0.900 0.500 CB 0.924 11 residues pruned to eliminate duplicates Z: 10 10.944 2.240 0.545 0.744 0.889 0.778 CB 0.954 10 residues pruned to eliminate duplicates Z: 10 14.365 2.069 0.562 0.713 1.000 0.667 CB 1.222 10 residues pruned to eliminate duplicates Z: 11 5.947 1.849 0.415 0.263 0.700 0.400 CB 1.347 11 residues pruned to eliminate duplicates Z: 8 8.567 2.022 0.515 0.459 0.714 0.429 CB 1.544 8 residues pruned to eliminate duplicates Z: 10 9.536 1.981 0.580 0.420 0.889 0.444 CB 1.242 9 residues pruned to eliminate duplicates Z: 7 5.265 1.630 0.965 0.303 0.667 0.500 N 1.254 7 residues pruned to eliminate duplicates Z: 9 9.692 2.048 0.658 0.530 0.875 0.625 CB 1.120 9 residues pruned to eliminate duplicates Z: 10 7.494 2.025 0.505 0.439 0.667 0.444 CB 1.310 10 residues pruned to eliminate duplicates Z: 9 10.454 2.045 0.577 0.506 0.875 0.375 CB 1.302 19 residues pruned to eliminate duplicates Z: 14 14.415 1.849 0.497 0.727 0.923 0.538 CB 1.275 14 residues pruned to eliminate duplicates Z: 14 15.031 1.902 0.520 0.619 1.000 0.615 CB 1.289 15 residues pruned to eliminate duplicates Z: 14 10.821 1.841 0.198 0.633 0.923 0.385 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 13.323 1.836 0.708 0.627 0.769 0.538 CB 1.359 14 residues pruned to eliminate duplicates Z: 15 9.566 1.855 0.615 0.531 0.714 0.286 CB 1.159 15 residues pruned to eliminate duplicates Z: 15 11.984 1.782 0.608 0.586 0.929 0.357 CB 1.108 14 residues pruned to eliminate duplicates Z: 15 16.324 1.769 0.643 0.739 1.000 0.643 CB 1.211 14 residues pruned to eliminate duplicates Z: 16 14.201 1.735 0.650 0.702 0.933 0.600 CB 1.141 16 residues pruned to eliminate duplicates Z: 9 8.890 1.789 0.281 0.767 1.000 0.500 CB 1.083 9 residues pruned to eliminate duplicates Z: 9 7.764 1.774 0.383 0.715 0.875 0.500 CB 1.053 9 residues pruned to eliminate duplicates Z: 6 12.105 1.969 0.742 0.562 1.000 0.600 CB 1.487 7 residues pruned to eliminate duplicates Z: 6 9.111 1.949 0.645 0.668 1.000 0.800 CB 1.088 6 residues pruned to eliminate duplicates Z: 11 4.751 1.807 0.268 0.210 0.700 0.200 CB 1.319 8 residues pruned to eliminate duplicates Z: 6 4.271 1.654 0.300 0.185 1.000 0.400 CB 1.297 6 residues pruned to eliminate duplicates Z: 7 5.275 1.571 0.434 0.272 1.000 0.167 O 1.238 7 residues pruned to eliminate duplicates Z: 13 4.558 1.770 0.234 0.229 0.667 0.167 CB 1.239 13 residues pruned to eliminate duplicates Z: 11 4.494 1.702 0.438 0.219 0.700 0.300 CB 1.154 11 residues pruned to eliminate duplicates Z: 6 4.687 1.895 0.034 0.520 0.800 0.600 N 1.310 6 residues pruned to eliminate duplicates Z: 12 14.523 1.810 0.709 0.713 1.000 0.455 CB 1.167 15 residues pruned to eliminate duplicates Z: 8 5.809 1.763 0.413 0.607 0.857 0.714 CB 0.929 8 residues pruned to eliminate duplicates Z: 14 10.085 1.850 0.331 0.603 0.846 0.538 CB 1.217 14 residues pruned to eliminate duplicates Z: 14 8.927 1.850 0.410 0.527 0.846 0.462 CB 1.093 14 residues pruned to eliminate duplicates Z: 10 8.465 1.875 0.218 0.534 0.889 0.444 N 1.345 10 residues pruned to eliminate duplicates Z: 13 8.495 1.869 0.370 0.562 0.917 0.500 CB 0.984 13 residues pruned to eliminate duplicates Z: 14 10.046 1.837 0.588 0.516 0.846 0.692 CB 1.111 14 residues pruned to eliminate duplicates Z: 15 7.535 1.593 0.444 0.525 0.929 0.429 CB 0.919 15 residues pruned to eliminate duplicates Z: 17 9.714 1.728 0.441 0.588 0.875 0.500 CB 1.025 18 residues pruned to eliminate duplicates Z: 14 8.722 1.612 0.435 0.765 0.923 0.538 CB 0.895 10 residues pruned to eliminate duplicates Z: 11 5.698 1.680 0.193 0.715 0.900 0.700 CB 0.822 11 residues pruned to eliminate duplicates Z: 12 13.836 1.904 0.596 0.700 0.818 0.727 N 1.399 12 residues pruned to eliminate duplicates Z: 12 11.394 1.910 0.644 0.595 0.818 0.455 N 1.221 12 residues pruned to eliminate duplicates Z: 13 9.449 1.879 0.629 0.535 0.583 0.417 N 1.477 13 residues pruned to eliminate duplicates Z: 11 18.077 1.977 0.715 0.804 0.900 0.700 N 1.436 11 residues pruned to eliminate duplicates Z: 11 21.781 2.072 0.779 0.798 1.000 0.800 CB 1.440 11 residues pruned to eliminate duplicates Z: 13 14.534 1.939 0.535 0.601 0.917 0.500 CB 1.397 13 residues pruned to eliminate duplicates Z: 12 13.674 1.962 0.520 0.724 0.727 0.455 CB 1.553 12 residues pruned to eliminate duplicates Z: 12 19.948 2.021 0.774 0.774 0.909 0.727 CB 1.449 12 residues pruned to eliminate duplicates Z: 11 8.320 1.627 0.384 0.724 0.900 0.700 CB 1.061 6 residues pruned to eliminate duplicates Z: 6 14.440 2.079 0.616 0.815 1.000 0.600 CB 1.461 11 residues pruned to eliminate duplicates Z: 6 15.249 2.110 0.494 0.806 1.000 0.800 CB 1.656 6 residues pruned to eliminate duplicates Z: 6 15.676 2.107 0.484 0.857 1.000 1.000 CB 1.651 6 residues pruned to eliminate duplicates Z: 13 22.825 2.114 0.607 0.712 0.917 0.583 CB 1.746 12 residues pruned to eliminate duplicates Z: 11 20.589 2.195 0.397 0.818 0.900 0.500 CB 1.790 11 residues pruned to eliminate duplicates Z: 11 15.769 2.152 0.553 0.484 0.900 0.400 N 1.684 11 residues pruned to eliminate duplicates Z: 28 11.255 1.819 0.628 0.412 0.778 0.481 CB 1.031 36 residues pruned to eliminate duplicates Z: 10 18.855 2.219 0.596 0.822 0.778 0.556 CB 1.727 10 residues pruned to eliminate duplicates Z: 14 15.841 1.970 0.610 0.664 0.846 0.462 CB 1.407 14 residues pruned to eliminate duplicates Z: 15 13.235 1.956 0.400 0.610 0.857 0.357 CB 1.357 15 residues pruned to eliminate duplicates Z: 11 22.595 2.181 0.588 0.793 0.900 0.700 CB 1.772 16 residues pruned to eliminate duplicates Z: 10 18.556 2.198 0.402 0.839 0.889 0.667 CB 1.687 10 residues pruned to eliminate duplicates Z: 19 14.785 1.933 0.592 0.510 0.833 0.556 CB 1.345 17 residues pruned to eliminate duplicates Z: 13 22.165 2.071 0.456 0.848 0.917 0.667 CB 1.716 14 residues pruned to eliminate duplicates Z: 7 5.663 1.548 0.261 0.467 1.000 0.167 N 1.224 6 residues pruned to eliminate duplicates Z: 11 8.484 1.843 0.090 0.577 0.900 0.400 CB 1.378 11 residues pruned to eliminate duplicates Z: 12 5.059 1.885 0.061 0.319 0.636 0.364 CB 1.463 12 residues pruned to eliminate duplicates Z: 11 8.949 2.036 0.407 0.342 0.800 0.500 CB 1.465 11 residues pruned to eliminate duplicates Z: 9 11.843 2.143 0.259 0.490 1.000 0.500 CB 1.568 11 residues pruned to eliminate duplicates Z: 6 6.953 2.002 -0.086 0.696 1.000 0.400 N 1.422 6 residues pruned to eliminate duplicates Z: 11 15.290 2.037 0.441 0.639 0.900 0.500 CB 1.607 12 residues pruned to eliminate duplicates Z: 7 11.382 1.967 0.499 0.809 0.833 0.833 N 1.445 7 residues pruned to eliminate duplicates Z: 6 5.881 1.644 0.310 0.752 0.800 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 10 4.193 1.837 0.320 0.553 0.778 0.333 CB 0.704 10 residues pruned to eliminate duplicates Z: 10 7.895 1.846 0.573 0.584 0.778 0.333 N 1.075 10 residues pruned to eliminate duplicates Z: 12 8.080 1.856 0.576 0.573 0.818 0.636 CB 0.949 16 residues pruned to eliminate duplicates Z: 10 9.523 1.882 0.230 0.729 0.889 0.889 CB 1.254 10 residues pruned to eliminate duplicates Z: 8 7.347 1.901 0.283 0.489 0.857 0.286 N 1.342 9 residues pruned to eliminate duplicates Z: 13 11.672 1.829 0.320 0.746 0.917 0.667 CB 1.222 12 residues pruned to eliminate duplicates Z: 11 12.516 2.015 0.281 0.732 1.000 0.400 CB 1.245 12 residues pruned to eliminate duplicates Z: 10 14.519 2.029 0.569 0.788 0.889 0.667 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 4.858 1.472 0.390 0.389 1.000 0.444 CB 0.890 10 residues pruned to eliminate duplicates Z: 9 4.097 1.582 0.315 0.366 0.750 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 12 6.516 1.600 0.184 0.475 0.909 0.364 CB 1.171 12 residues pruned to eliminate duplicates Z: 8 5.335 1.525 0.431 0.512 0.857 0.571 CB 1.065 Z: 10 9.343 1.417 0.589 0.794 0.889 0.556 N 1.202 18 residues pruned to eliminate duplicates Z: 13 7.724 1.618 0.138 0.666 0.833 0.500 CB 1.247 13 residues pruned to eliminate duplicates Z: 9 5.086 1.812 0.228 0.405 0.875 0.375 CB 1.021 9 residues pruned to eliminate duplicates Z: 11 7.976 1.882 0.255 0.640 0.700 0.400 N 1.339 11 residues pruned to eliminate duplicates Z: 14 15.166 1.662 0.452 0.801 1.000 0.769 CB 1.340 15 residues pruned to eliminate duplicates Z: 9 8.715 1.830 0.176 0.686 0.875 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 13 9.705 1.855 0.308 0.679 0.833 0.417 CB 1.175 12 residues pruned to eliminate duplicates Z: 10 11.504 1.877 0.267 0.795 1.000 0.444 CB 1.245 10 residues pruned to eliminate duplicates Z: 9 5.603 1.876 0.104 0.556 0.750 0.250 N 1.208 9 residues pruned to eliminate duplicates Z: 8 3.905 1.888 0.245 0.264 0.857 0.429 CB 0.959 8 residues pruned to eliminate duplicates Z: 7 5.565 1.715 0.123 0.648 0.833 0.333 CB 1.233 Z: 9 5.405 1.560 0.349 0.638 0.625 0.375 O 1.277 7 residues pruned to eliminate duplicates Z: 9 6.218 1.612 0.431 0.584 0.750 0.250 N 1.172 Z: 7 3.785 1.701 0.648 0.453 0.500 0.333 CB 1.157 6 residues pruned to eliminate duplicates Z: 11 9.767 2.083 0.234 0.563 0.800 0.200 N 1.413 19 residues pruned to eliminate duplicates Z: 13 12.907 1.974 0.477 0.737 0.750 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 11 7.724 2.013 0.105 0.727 0.700 0.600 CB 1.278 11 residues pruned to eliminate duplicates Z: 15 9.111 1.859 0.513 0.553 0.714 0.214 N 1.152 15 residues pruned to eliminate duplicates Z: 11 9.068 1.859 0.735 0.572 0.800 0.200 N 1.037 11 residues pruned to eliminate duplicates Z: 10 8.502 1.919 0.221 0.723 0.778 0.778 CB 1.272 20 residues pruned to eliminate duplicates Z: 13 13.247 2.050 0.230 0.707 1.000 0.500 CB 1.257 20 residues pruned to eliminate duplicates Z: 10 14.127 1.962 0.401 0.777 0.889 0.667 N 1.509 10 residues pruned to eliminate duplicates Z: 11 17.346 1.900 0.594 0.803 1.000 0.600 N 1.390 11 residues pruned to eliminate duplicates Z: 11 17.792 1.835 0.609 0.840 1.000 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 10 8.929 1.866 0.255 0.788 0.667 0.556 CB 1.480 10 residues pruned to eliminate duplicates Z: 15 5.798 1.641 0.165 0.429 0.929 0.357 CB 0.939 Z: 6 3.866 1.750 0.390 0.494 1.000 0.800 N 0.715 10 residues pruned to eliminate duplicates Z: 8 4.866 1.679 0.269 0.622 0.714 0.429 N 1.077 8 residues pruned to eliminate duplicates Z: 7 5.151 1.893 -0.079 0.443 1.000 0.500 CB 1.279 6 residues pruned to eliminate duplicates Z: 7 7.800 1.841 0.187 0.880 1.000 0.833 CB 1.056 7 residues pruned to eliminate duplicates Z: 8 4.102 1.669 0.413 0.490 0.571 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 7 6.065 1.978 0.496 0.587 0.833 0.500 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 6.663 1.922 0.560 0.619 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates 386 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 6 D: 12 E: 7 F: 7 G: 10 H: 7 I: 8 J: 6 K: 22 L: 9 M: 9 N: 6 O: 7 P: 9 Q: 10 R: 11 S: 9 T: 17 U: 8 V: 11 W: 10 X: 17 Y: 6 Z: 9 Z: 6 Z: 20 Z: 6 Z: 12 Z: 11 Z: 12 Z: 15 Z: 9 Z: 15 Z: 15 Z: 13 CC for partial structure against native data = 13.62 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.498, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.718 for dens.mod. cycle 4 = 0.300, Contrast = 0.590, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.587, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.734 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.580, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4322 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 904 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 18.773 2.040 0.741 0.799 1.000 0.500 CB 1.439 B: 20 12.523 2.067 0.354 0.556 0.842 0.526 CB 1.154 C: 8 7.385 1.998 0.447 0.454 0.571 0.429 CB 1.773 D: 6 11.336 1.737 0.638 0.686 1.000 0.600 N 1.503 E: 11 16.179 2.002 0.556 0.834 0.800 0.700 CB 1.540 F: 12 7.983 1.958 0.286 0.482 0.727 0.636 CB 1.338 12 residues pruned to eliminate duplicates G: 11 15.639 1.891 0.895 0.659 0.800 0.400 CB 1.489 11 residues pruned to eliminate duplicates H: 8 10.205 1.807 0.493 0.858 1.000 0.857 CB 1.053 I: 9 5.317 1.691 0.692 0.791 1.000 0.500 CB 0.509 J: 8 5.457 1.797 0.864 0.426 0.571 0.571 CB 1.164 K: 6 2.214 1.645 0.381 0.328 0.600 0.400 N 0.876 L: 6 6.120 1.922 -0.256 0.820 1.000 0.800 CB 1.450 M: 9 9.627 1.902 0.087 0.820 0.875 0.625 CB 1.426 N: 9 16.372 2.018 0.235 0.904 1.000 1.000 CB 1.655 9 residues pruned to eliminate duplicates O: 8 12.686 1.911 0.723 0.839 0.857 0.714 N 1.269 P: 13 9.026 1.952 0.351 0.421 0.750 0.583 CB 1.432 13 residues pruned to eliminate duplicates Q: 10 5.287 1.862 0.194 0.364 0.667 0.556 CB 1.377 R: 9 9.945 1.956 0.120 0.744 0.875 0.500 CB 1.475 S: 7 9.062 1.796 0.336 0.810 1.000 0.667 CB 1.177 T: 8 6.382 1.883 0.420 0.337 0.714 0.571 CB 1.508 3 residues pruned to eliminate duplicates U: 7 7.919 1.507 0.885 0.840 1.000 1.000 CB 0.849 V: 11 16.775 2.045 0.609 0.854 1.000 1.000 CB 1.190 9 residues pruned to eliminate duplicates W: 6 10.554 2.123 0.646 0.687 0.800 0.600 CB 1.423 7 residues pruned to eliminate duplicates X: 10 10.923 1.941 0.343 0.839 0.889 0.667 CB 1.173 10 residues pruned to eliminate duplicates Y: 7 4.505 1.992 0.230 0.362 0.833 0.500 CB 1.045 Z: 8 13.037 2.091 0.046 0.830 1.000 0.571 CB 1.694 8 residues pruned to eliminate duplicates Z: 7 3.775 2.000 -0.316 0.524 1.000 0.500 CB 1.101 6 residues pruned to eliminate duplicates Z: 8 5.658 1.897 0.492 0.629 0.714 0.429 CB 0.937 Z: 7 7.517 2.132 0.124 0.732 1.000 0.500 CB 1.039 7 residues pruned to eliminate duplicates Z: 7 6.686 1.894 0.059 0.766 0.833 0.667 N 1.289 7 residues pruned to eliminate duplicates Z: 9 5.157 1.551 0.720 0.246 0.750 0.500 N 1.221 Z: 9 9.623 1.886 0.271 0.765 0.875 0.625 CB 1.283 8 residues pruned to eliminate duplicates Z: 6 3.401 1.727 0.349 0.476 0.800 0.800 CB 0.836 Z: 7 6.295 1.886 0.400 0.697 0.667 0.333 N 1.220 7 residues pruned to eliminate duplicates Z: 9 12.489 2.215 0.131 0.639 1.000 0.875 CB 1.547 9 residues pruned to eliminate duplicates 6 0.820 1.551 0.070 0.389 0.400 0.400 N 0.622 ? Z: 7 9.630 1.636 0.690 0.878 1.000 0.833 CB 1.032 Z: 7 12.830 1.838 0.359 0.868 1.000 1.000 CB 1.533 7 residues pruned to eliminate duplicates Z: 11 11.094 2.102 0.890 0.748 0.600 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 6 9.797 1.767 0.385 0.771 1.000 0.800 N 1.409 Z: 7 9.892 1.811 0.471 0.755 1.000 0.667 CB 1.208 5 residues pruned to eliminate duplicates 6 1.270 1.407 0.237 0.285 0.600 0.600 N 0.694 ? Z: 7 6.681 1.788 0.429 0.684 0.833 0.500 CB 1.082 Z: 6 2.415 1.606 0.058 0.275 0.600 0.400 O 1.368 Z: 7 2.116 1.686 0.066 0.304 0.500 0.333 CB 1.195 Z: 18 14.285 2.132 0.619 0.572 0.882 0.588 CB 1.061 20 residues pruned to eliminate duplicates Z: 8 6.901 2.144 0.468 0.875 0.857 0.857 CB 0.703 8 residues pruned to eliminate duplicates Z: 9 7.203 1.941 0.238 0.766 1.000 0.500 CB 0.837 9 residues pruned to eliminate duplicates Z: 8 7.164 1.607 0.179 0.696 1.000 0.571 CB 1.195 5 residues pruned to eliminate duplicates Z: 7 8.432 1.920 0.140 0.824 0.833 0.667 CB 1.426 6 residues pruned to eliminate duplicates Z: 9 8.094 1.885 0.516 0.761 0.750 0.375 CB 1.059 Z: 7 3.295 1.673 0.438 0.281 0.667 0.500 CB 1.074 Z: 7 6.149 1.981 0.261 0.748 0.667 0.667 CB 1.209 15 residues pruned to eliminate duplicates Z: 9 5.339 1.738 0.172 0.326 0.750 0.375 CA 1.496 Z: 8 2.096 1.553 0.693 0.201 0.571 0.571 CB 0.752 Z: 7 4.363 1.942 0.158 0.528 1.000 0.667 CB 0.771 7 residues pruned to eliminate duplicates Z: 8 7.481 1.983 0.761 0.766 0.857 0.286 CB 0.746 8 residues pruned to eliminate duplicates Z: 8 6.235 1.631 0.386 0.538 0.857 0.857 N 1.172 7 residues pruned to eliminate duplicates Z: 9 4.881 1.340 0.935 0.259 0.750 0.250 C 1.169 Z: 9 7.516 1.877 0.454 0.477 0.750 0.625 N 1.329 10 residues pruned to eliminate duplicates Z: 20 5.951 1.682 0.313 0.245 0.737 0.211 CB 1.127 Z: 7 4.905 1.681 -0.036 0.701 1.000 0.667 CB 1.029 Z: 7 7.492 2.115 0.472 0.867 1.000 0.833 CB 0.719 Z: 9 4.701 1.726 0.277 0.510 0.750 0.250 CB 0.995 7 residues pruned to eliminate duplicates 9 1.498 1.716 0.048 0.185 0.625 0.375 N 0.688 ? Z: 7 8.386 1.809 0.108 0.700 1.000 0.667 O 1.423 Z: 7 10.906 1.794 0.651 0.799 1.000 0.833 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 3.075 1.532 0.252 0.537 0.800 0.600 CB 0.864 Z: 7 6.334 2.130 0.382 0.829 1.000 1.000 CB 0.661 7 residues pruned to eliminate duplicates Z: 7 6.695 1.566 0.097 0.822 1.000 0.833 CB 1.203 Z: 11 12.165 2.007 0.498 0.794 0.900 0.700 CB 1.098 11 residues pruned to eliminate duplicates Z: 12 3.932 1.681 0.163 0.278 0.818 0.455 CB 0.953 Z: 7 4.389 1.924 0.013 0.465 0.667 0.333 CB 1.429 7 residues pruned to eliminate duplicates Z: 9 9.916 1.897 0.453 0.844 0.875 0.750 CB 1.082 9 residues pruned to eliminate duplicates 6 1.707 1.607 0.239 0.357 0.800 0.400 CB 0.559 ? Z: 14 15.636 1.825 0.530 0.748 1.000 0.538 CB 1.244 Z: 6 3.467 1.608 0.725 0.297 0.600 0.400 CB 1.169 Z: 13 14.180 1.898 0.541 0.747 0.750 0.583 CB 1.497 12 residues pruned to eliminate duplicates Z: 11 7.556 1.985 0.689 0.758 0.600 0.400 CB 0.944 11 residues pruned to eliminate duplicates Z: 11 5.090 1.785 0.236 0.674 0.800 0.700 CB 0.777 Z: 8 6.924 2.086 0.373 0.774 0.857 0.714 CB 0.837 8 residues pruned to eliminate duplicates Z: 7 2.367 1.592 0.488 0.270 0.500 0.333 CB 1.059 Z: 7 12.982 2.109 0.156 0.820 1.000 0.500 N 1.647 7 residues pruned to eliminate duplicates Z: 6 4.482 1.442 0.359 0.427 1.000 0.600 CB 1.103 Z: 6 2.531 1.537 0.468 0.373 0.600 0.600 O 0.958 Z: 8 3.601 1.702 0.225 0.510 0.714 0.286 CB 0.905 7 residues pruned to eliminate duplicates Z: 11 3.816 1.682 0.179 0.221 0.700 0.400 CB 1.206 Z: 9 6.352 1.825 0.408 0.405 0.875 0.500 N 1.104 Z: 6 6.172 1.803 0.701 0.521 0.600 0.600 N 1.470 6 residues pruned to eliminate duplicates Z: 8 4.311 1.604 0.198 0.577 0.857 0.571 CB 0.918 Z: 6 2.069 1.511 0.562 0.275 0.600 0.400 CB 0.843 Z: 6 4.713 1.752 0.272 0.600 0.800 0.400 CB 1.075 Z: 8 7.207 1.818 0.256 0.808 0.857 0.714 CB 1.064 8 residues pruned to eliminate duplicates Z: 12 13.171 1.851 0.569 0.769 1.000 0.545 CB 1.077 13 residues pruned to eliminate duplicates Z: 6 5.890 1.637 0.463 0.567 0.800 0.600 N 1.288 Z: 7 2.564 1.604 0.344 0.250 0.500 0.500 CB 1.294 Z: 7 5.271 1.477 0.716 0.559 0.833 0.833 CB 0.962 Z: 13 12.230 1.811 0.447 0.792 1.000 0.667 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 2.000 1.649 0.313 0.174 0.500 0.333 CB 1.119 Z: 6 4.213 1.665 0.721 0.279 0.800 0.800 CB 1.055 Z: 6 2.283 1.447 0.593 0.300 0.600 0.400 O 0.923 Z: 8 2.637 1.516 0.223 0.336 0.714 0.286 CB 0.899 Z: 10 5.839 1.693 0.295 0.443 0.889 0.556 CB 1.059 Z: 7 2.547 1.507 0.130 0.224 0.833 0.500 O 1.012 Z: 7 2.502 1.431 0.168 0.264 0.833 0.667 N 0.960 Z: 8 3.358 1.421 0.683 0.239 1.000 0.429 N 0.718 Z: 8 3.516 1.930 0.329 0.213 0.857 0.571 CB 0.848 Z: 7 2.859 1.598 -0.271 0.505 0.833 0.667 CB 1.197 Z: 6 4.348 1.556 -0.004 0.771 1.000 0.600 CB 0.987 Z: 6 3.796 1.507 0.425 0.738 0.800 0.800 CA 0.798 6 residues pruned to eliminate duplicates Z: 8 4.875 1.716 0.461 0.348 0.714 0.429 CB 1.213 Z: 7 7.584 1.626 0.388 0.857 1.000 1.000 CB 1.011 Z: 9 5.063 1.544 0.822 0.302 0.750 0.500 CB 1.058 Z: 8 3.846 1.607 0.519 0.279 0.857 0.714 CB 0.892 7 residues pruned to eliminate duplicates Z: 6 4.325 1.521 0.445 0.469 0.800 0.600 CB 1.135 Z: 6 3.551 1.574 0.694 0.296 0.600 0.600 N 1.247 Z: 9 3.871 1.517 0.351 0.404 0.625 0.250 CB 1.182 Z: 8 16.670 2.111 0.298 0.805 1.000 0.857 CB 1.762 8 residues pruned to eliminate duplicates Z: 7 5.197 1.791 0.418 0.403 0.833 0.667 O 1.110 7 residues pruned to eliminate duplicates Z: 12 13.163 1.827 0.532 0.776 0.909 0.545 CB 1.222 12 residues pruned to eliminate duplicates 7 1.340 1.407 0.387 0.083 0.500 0.333 CB 0.961 ? Z: 12 10.080 1.845 0.541 0.681 0.727 0.636 CB 1.244 7 residues pruned to eliminate duplicates 6 1.620 1.601 0.280 0.287 0.600 0.400 CB 0.749 ? Z: 6 2.235 1.286 0.322 0.280 0.800 0.600 O 0.942 6 1.768 1.451 -0.254 0.443 0.600 0.400 CB 1.292 ? Z: 15 10.673 1.791 0.642 0.681 0.714 0.429 CB 1.149 14 residues pruned to eliminate duplicates Z: 6 3.576 1.473 0.343 0.705 0.800 0.600 CB 0.838 Z: 6 6.401 1.872 0.880 0.447 0.800 0.600 CB 1.074 Z: 6 4.952 1.683 0.425 0.668 0.800 0.600 CB 0.988 6 residues pruned to eliminate duplicates Z: 8 10.741 1.898 0.808 0.510 0.714 0.429 N 1.640 9 residues pruned to eliminate duplicates Z: 6 2.401 1.543 0.034 0.452 0.800 0.600 CB 0.884 Z: 7 3.105 1.518 0.311 0.329 0.667 0.333 CB 1.153 Z: 8 2.266 1.600 0.203 0.250 0.714 0.571 CB 0.831 Z: 8 6.473 1.647 0.601 0.355 0.857 0.429 N 1.266 Z: 9 2.823 1.528 0.448 0.333 0.500 0.500 N 1.083 9 residues pruned to eliminate duplicates Z: 7 3.041 1.677 0.127 0.295 0.667 0.500 N 1.239 15 residues pruned to eliminate duplicates Z: 7 11.541 1.547 0.718 0.820 1.000 0.833 CA 1.343 Z: 7 4.622 1.742 0.313 0.340 0.833 0.667 CB 1.178 Z: 7 2.208 1.714 0.149 0.415 0.500 0.500 CB 1.000 Z: 9 7.061 1.841 0.265 0.502 0.875 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 9 3.113 1.582 0.927 0.187 0.500 0.250 N 1.051 Z: 6 3.915 1.344 0.813 0.296 0.800 0.600 C 1.129 Z: 6 2.264 1.665 0.122 0.480 0.800 0.800 CB 0.691 Z: 7 8.501 1.679 0.445 0.823 1.000 0.833 CB 1.081 7 residues pruned to eliminate duplicates Z: 8 2.568 1.485 0.286 0.207 0.571 0.429 CB 1.258 Z: 9 4.768 1.816 0.419 0.247 0.625 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 7 4.492 1.677 0.390 0.627 0.833 0.833 CB 0.838 Z: 7 2.168 1.646 -0.095 0.249 0.833 0.500 CB 0.951 Z: 7 2.436 1.449 -0.088 0.321 0.833 0.333 O 1.100 Z: 6 3.317 1.490 0.431 0.382 0.800 0.400 N 0.986 Z: 6 5.802 1.718 0.051 0.795 1.000 0.600 CB 1.110 5 residues pruned to eliminate duplicates Z: 7 9.460 1.649 0.200 0.856 1.000 0.833 N 1.440 Z: 7 4.440 1.381 0.344 0.836 0.833 0.667 O 0.878 7 1.471 1.275 0.419 0.277 0.667 0.500 CB 0.641 ? Z: 7 3.486 1.662 0.090 0.422 0.833 0.333 CB 1.022 Z: 8 8.219 1.554 0.721 0.682 1.000 0.571 CB 0.982 Z: 9 13.494 1.920 0.736 0.750 1.000 0.625 CB 1.145 10 residues pruned to eliminate duplicates Z: 6 3.657 1.742 -0.115 0.450 0.800 0.800 CB 1.395 14 residues pruned to eliminate duplicates Z: 6 4.440 1.643 1.005 0.515 0.600 0.600 CB 0.989 6 0.429 1.220 0.787 0.382 0.600 0.400 CB 0.166 ? Z: 6 2.813 1.393 0.489 0.332 0.800 0.600 CB 0.911 4 residues pruned to eliminate duplicates Z: 6 3.471 1.527 0.512 0.258 0.800 0.000 CB 1.110 Z: 10 10.836 1.778 0.746 0.766 0.889 0.556 CB 1.034 Z: 10 3.923 1.676 0.105 0.452 0.667 0.222 CB 1.112 10 residues pruned to eliminate duplicates 7 1.743 1.179 0.236 0.242 0.667 0.500 CB 0.987 ? Z: 10 3.044 1.535 0.322 0.161 0.667 0.222 CB 1.134 Z: 7 5.062 1.468 0.347 0.501 0.833 0.500 O 1.253 Z: 10 3.731 1.418 0.229 0.348 0.778 0.556 O 1.081 Z: 9 7.584 1.766 0.259 0.741 0.875 0.750 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 2.955 1.313 0.374 0.498 0.800 0.600 N 0.917 7 1.355 1.650 0.610 0.275 0.333 0.333 CB 0.805 ? Z: 6 3.845 1.234 0.640 0.481 1.000 0.800 CB 0.867 Z: 8 3.131 1.292 0.522 0.287 0.857 0.429 N 0.893 Z: 7 2.875 1.633 0.256 0.314 0.667 0.667 CB 1.054 7 residues pruned to eliminate duplicates 7 1.989 1.464 0.152 0.105 0.833 0.333 N 0.955 ? Z: 8 3.781 1.645 0.285 0.368 0.714 0.571 N 1.090 8 residues pruned to eliminate duplicates Z: 6 4.037 1.798 0.177 0.289 0.800 0.200 C 1.352 Z: 9 2.537 1.470 0.359 0.231 0.625 0.375 CB 0.983 Z: 9 12.012 2.059 0.462 0.752 0.875 0.500 CB 1.288 9 residues pruned to eliminate duplicates 7 1.844 1.548 0.290 0.367 0.667 0.500 CB 0.652 ? Z: 8 2.580 1.387 0.608 0.139 0.714 0.286 N 0.958 6 1.279 1.476 0.102 0.299 0.600 0.600 CB 0.733 ? Z: 7 2.106 1.333 0.416 0.347 0.667 0.500 CB 0.807 Z: 7 4.414 1.487 0.104 0.593 0.833 0.500 CB 1.205 Z: 7 4.218 1.376 0.252 0.426 1.000 0.500 O 1.080 Z: 11 4.802 1.775 0.406 0.272 0.700 0.400 O 1.127 11 residues pruned to eliminate duplicates 6 1.838 1.995 -0.136 0.416 0.600 0.600 CB 0.869 ? Z: 6 4.395 1.850 0.513 0.158 0.800 0.400 O 1.335 Z: 8 2.524 1.508 0.326 0.263 0.571 0.429 CB 1.094 Z: 6 4.257 1.714 0.157 0.684 1.000 0.800 CB 0.811 6 residues pruned to eliminate duplicates Z: 7 3.263 1.648 0.096 0.602 0.667 0.333 CB 1.003 7 residues pruned to eliminate duplicates Z: 6 3.704 1.433 0.327 0.457 0.800 0.800 N 1.137 Z: 6 6.500 1.700 0.484 0.752 1.000 0.800 CB 0.920 7 residues pruned to eliminate duplicates Z: 6 2.615 1.694 0.290 0.370 0.600 0.200 CB 1.026 6 residues pruned to eliminate duplicates Z: 9 3.191 1.603 0.457 0.152 0.625 0.250 CB 1.186 Z: 8 3.551 1.478 0.528 0.295 0.714 0.286 CB 1.047 Z: 7 3.431 1.334 0.497 0.273 0.833 0.500 N 1.089 Z: 11 4.835 1.488 0.424 0.330 0.800 0.400 CB 1.087 11 residues pruned to eliminate duplicates Z: 6 3.384 1.227 0.399 0.440 1.000 0.600 N 0.938 Z: 9 6.668 1.717 0.601 0.397 0.750 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 8 2.996 1.390 0.678 0.412 0.571 0.286 N 0.932 Z: 11 10.154 1.741 0.600 0.509 1.000 0.400 CB 1.142 12 residues pruned to eliminate duplicates Z: 6 4.891 1.616 0.232 0.636 0.800 0.800 CB 1.209 6 residues pruned to eliminate duplicates Z: 6 4.173 1.233 1.303 0.542 0.800 0.400 CB 0.788 Z: 8 3.430 1.278 0.310 0.614 0.857 0.857 CB 0.811 Z: 6 6.213 1.386 0.769 0.649 0.800 0.600 CB 1.234 Z: 6 2.094 1.339 0.441 0.346 0.600 0.400 N 0.957 Z: 7 2.468 1.280 0.666 0.400 0.667 0.500 CB 0.788 6 1.750 1.328 0.069 0.291 0.800 0.600 N 0.871 ? Z: 7 2.474 1.351 0.572 0.302 0.667 0.333 N 0.889 Using tripeptides from previous cycle as seeds Z: 8 6.177 1.793 0.362 0.566 0.857 0.571 CB 1.046 Z: 10 9.560 1.973 0.508 0.811 1.000 0.667 CB 0.817 10 residues pruned to eliminate duplicates Z: 11 11.328 1.969 0.327 0.809 1.000 0.500 CB 1.047 11 residues pruned to eliminate duplicates Z: 11 11.105 1.937 0.357 0.851 0.900 0.600 CB 1.100 11 residues pruned to eliminate duplicates Z: 10 10.354 2.085 0.082 0.852 1.000 0.889 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 7.225 2.055 0.270 0.692 0.900 0.500 CB 0.816 11 residues pruned to eliminate duplicates Z: 7 3.332 2.106 0.317 0.659 0.667 0.500 CB 0.635 7 residues pruned to eliminate duplicates Z: 10 6.754 2.018 0.203 0.740 0.889 0.667 CB 0.841 10 residues pruned to eliminate duplicates Z: 11 10.122 1.906 0.475 0.555 0.900 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 6 3.355 1.570 0.209 0.438 0.800 0.400 CB 1.053 Z: 6 2.130 1.845 0.236 0.235 0.800 0.200 CB 0.711 6 residues pruned to eliminate duplicates Z: 11 10.003 2.170 0.176 0.543 0.800 0.600 CB 1.486 11 residues pruned to eliminate duplicates Z: 20 11.620 1.950 0.616 0.513 0.842 0.526 CB 0.992 20 residues pruned to eliminate duplicates Z: 9 5.628 1.916 0.232 0.289 0.750 0.500 CB 1.423 Z: 17 14.032 2.124 0.249 0.520 0.812 0.625 CB 1.596 26 residues pruned to eliminate duplicates Z: 11 8.445 2.022 0.279 0.407 0.800 0.300 CB 1.423 11 residues pruned to eliminate duplicates Z: 7 8.564 1.999 0.620 0.350 1.000 0.500 CB 1.271 Z: 6 4.094 1.586 0.160 0.431 1.000 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 7 8.376 2.034 0.354 0.379 1.000 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 6 7.921 2.079 0.807 0.386 0.800 0.600 CB 1.331 6 residues pruned to eliminate duplicates Z: 7 7.026 2.073 0.358 0.329 0.833 0.333 CB 1.475 7 residues pruned to eliminate duplicates Z: 7 3.358 1.935 -0.052 0.268 0.833 0.333 CB 1.169 Z: 8 3.824 1.444 0.316 0.470 1.000 0.714 CB 0.784 6 residues pruned to eliminate duplicates Z: 6 6.357 1.870 0.188 0.461 1.000 0.600 N 1.331 6 residues pruned to eliminate duplicates Z: 9 5.503 1.904 0.146 0.334 0.750 0.375 CB 1.427 9 residues pruned to eliminate duplicates Z: 9 4.748 1.801 0.083 0.427 1.000 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 6 3.919 1.855 -0.222 0.525 0.800 0.400 CB 1.481 6 residues pruned to eliminate duplicates Z: 7 6.587 1.979 0.389 0.466 0.667 0.667 CB 1.519 7 residues pruned to eliminate duplicates Z: 8 4.916 1.821 0.167 0.384 0.714 0.429 N 1.385 8 residues pruned to eliminate duplicates Z: 7 4.905 1.897 0.193 0.405 0.833 0.167 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 10.174 1.914 0.687 0.586 0.833 0.667 CB 1.421 7 residues pruned to eliminate duplicates Z: 9 5.238 1.734 0.235 0.417 0.750 0.375 CB 1.257 Z: 11 2.932 1.570 0.208 0.352 0.800 0.400 CB 0.717 20 residues pruned to eliminate duplicates Z: 6 4.595 1.360 0.309 0.535 1.000 0.600 O 1.115 Z: 6 2.186 1.581 0.359 0.281 0.600 0.000 N 0.971 Z: 8 7.778 1.624 0.614 0.716 0.857 0.571 CB 1.076 15 residues pruned to eliminate duplicates Z: 9 6.176 1.524 0.781 0.664 0.625 0.625 CB 1.105 9 residues pruned to eliminate duplicates Z: 6 3.435 1.667 0.467 0.321 0.800 0.400 CB 0.956 6 residues pruned to eliminate duplicates Z: 6 10.879 1.716 1.011 0.857 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 7 5.271 1.526 0.908 0.732 1.000 0.500 CB 0.600 7 residues pruned to eliminate duplicates Z: 9 5.814 1.509 0.957 0.624 0.750 0.250 CB 0.825 8 residues pruned to eliminate duplicates Z: 6 3.200 1.504 0.424 0.300 0.800 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 5.025 1.733 -0.005 0.643 0.833 0.667 N 1.250 Z: 9 3.861 1.677 0.198 0.544 0.750 0.500 CB 0.868 17 residues pruned to eliminate duplicates 6 1.852 1.067 0.459 0.454 0.800 0.400 N 0.697 ? Z: 6 9.742 1.735 0.499 0.771 1.000 0.600 CA 1.318 6 residues pruned to eliminate duplicates Z: 8 8.563 1.406 0.455 0.824 1.000 0.571 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 8.453 1.396 0.560 0.876 1.000 0.667 CA 1.152 7 residues pruned to eliminate duplicates Z: 8 9.698 1.614 0.547 0.816 0.857 0.714 CB 1.301 Z: 11 7.240 1.757 0.375 0.548 0.800 0.400 CB 1.130 11 residues pruned to eliminate duplicates Z: 11 4.490 1.661 0.569 0.479 0.600 0.200 CB 0.928 11 residues pruned to eliminate duplicates Z: 11 8.428 1.725 0.787 0.445 0.700 0.200 CB 1.307 8 residues pruned to eliminate duplicates Z: 10 5.529 1.683 0.364 0.561 0.667 0.222 CB 1.135 10 residues pruned to eliminate duplicates Z: 13 4.743 1.593 0.565 0.275 0.667 0.333 CB 1.064 11 residues pruned to eliminate duplicates Z: 10 5.434 1.662 0.402 0.464 0.667 0.111 CB 1.210 10 residues pruned to eliminate duplicates Z: 6 4.316 2.118 -0.249 0.786 0.800 0.800 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 15.461 2.173 0.276 0.676 1.000 0.667 CB 1.580 9 residues pruned to eliminate duplicates Z: 8 14.788 2.166 0.293 0.807 1.000 1.000 CB 1.527 8 residues pruned to eliminate duplicates Z: 11 14.181 2.069 0.500 0.621 0.900 0.700 CB 1.433 11 residues pruned to eliminate duplicates Z: 11 12.307 1.947 0.339 0.602 1.000 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 9 19.182 2.150 0.511 0.789 1.000 0.750 CB 1.619 9 residues pruned to eliminate duplicates Z: 11 13.936 1.966 0.327 0.710 1.000 0.700 CB 1.397 11 residues pruned to eliminate duplicates Z: 6 5.093 1.645 0.271 0.675 1.000 0.400 CB 0.928 6 residues pruned to eliminate duplicates Z: 8 8.513 1.749 0.614 0.628 1.000 0.286 CB 1.010 6 residues pruned to eliminate duplicates Z: 8 8.660 1.742 0.632 0.651 1.000 0.286 CB 1.001 8 residues pruned to eliminate duplicates Z: 11 9.581 1.552 0.628 0.736 0.900 0.600 CB 1.078 8 residues pruned to eliminate duplicates Z: 10 8.478 1.683 0.358 0.755 0.778 0.667 O 1.267 10 residues pruned to eliminate duplicates Z: 7 2.826 1.837 0.109 0.344 0.500 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 8 6.409 1.663 0.730 0.534 0.714 0.429 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 5.314 1.465 0.556 0.677 0.875 0.625 CB 0.800 9 residues pruned to eliminate duplicates 6 1.677 1.534 0.326 0.271 0.400 0.200 CB 1.196 ? Z: 8 3.820 1.744 0.050 0.477 0.857 0.714 CB 0.942 6 residues pruned to eliminate duplicates Z: 6 3.795 1.742 0.144 0.709 0.800 0.800 CB 0.881 6 residues pruned to eliminate duplicates Z: 7 3.828 1.699 0.391 0.313 0.667 0.667 CB 1.219 5 residues pruned to eliminate duplicates Z: 6 3.104 1.704 1.186 0.823 0.800 0.600 CB 0.352 6 residues pruned to eliminate duplicates Z: 7 6.516 1.956 0.313 0.610 0.833 0.667 CB 1.119 7 residues pruned to eliminate duplicates Z: 7 4.244 1.621 0.832 0.787 0.833 0.667 CB 0.544 7 residues pruned to eliminate duplicates Z: 7 7.197 1.868 0.147 0.521 1.000 0.333 CB 1.343 6 residues pruned to eliminate duplicates Z: 6 7.056 1.878 0.020 0.805 1.000 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 9 5.797 1.790 0.067 0.503 0.875 0.125 N 1.223 7 residues pruned to eliminate duplicates Z: 7 6.102 1.778 0.194 0.633 0.833 0.167 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 3.752 1.622 0.006 0.741 0.857 0.286 CB 0.818 7 residues pruned to eliminate duplicates Z: 10 9.244 1.829 0.428 0.714 0.889 0.222 CB 1.094 9 residues pruned to eliminate duplicates Z: 11 9.812 1.680 0.502 0.670 1.000 0.600 CB 1.051 13 residues pruned to eliminate duplicates Z: 11 7.869 1.689 0.402 0.669 0.800 0.300 CB 1.124 11 residues pruned to eliminate duplicates Z: 13 4.923 1.730 0.196 0.344 0.750 0.167 CB 1.085 13 residues pruned to eliminate duplicates 6 1.958 1.407 0.098 0.301 0.800 0.600 CB 0.884 ? Z: 13 7.448 1.773 0.203 0.368 0.750 0.417 CB 1.547 13 residues pruned to eliminate duplicates 6 1.057 1.760 0.359 0.100 0.400 0.200 CB 0.824 ? Z: 7 3.039 1.989 0.180 0.371 0.500 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 16 6.224 1.731 0.514 0.343 0.667 0.400 CB 1.092 8 residues pruned to eliminate duplicates Z: 6 6.349 1.741 0.785 0.372 0.800 0.600 CB 1.310 6 residues pruned to eliminate duplicates Z: 13 6.660 1.919 0.110 0.441 0.750 0.500 CB 1.279 9 residues pruned to eliminate duplicates Z: 8 9.132 1.951 0.436 0.767 0.857 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 11.760 2.224 0.708 0.653 0.625 0.625 CB 1.518 9 residues pruned to eliminate duplicates Z: 13 8.347 2.117 0.521 0.476 0.583 0.417 CB 1.314 13 residues pruned to eliminate duplicates Z: 11 12.876 2.120 0.366 0.743 0.900 0.800 CB 1.257 11 residues pruned to eliminate duplicates Z: 10 13.139 2.097 0.653 0.808 0.889 0.667 CB 1.086 10 residues pruned to eliminate duplicates Z: 12 12.521 2.039 0.735 0.821 0.727 0.545 CB 1.111 12 residues pruned to eliminate duplicates Z: 10 10.399 1.938 0.643 0.547 0.889 0.556 CB 1.170 10 residues pruned to eliminate duplicates Z: 8 10.708 1.925 0.786 0.656 1.000 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 10 9.068 1.971 0.478 0.436 0.778 0.444 CB 1.425 9 residues pruned to eliminate duplicates Z: 7 4.074 1.425 0.991 0.358 0.667 0.333 CB 1.025 7 residues pruned to eliminate duplicates Z: 11 9.289 1.885 0.678 0.410 0.800 0.300 CB 1.276 10 residues pruned to eliminate duplicates Z: 6 5.124 1.538 0.321 0.404 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 10 8.547 1.952 0.513 0.439 0.778 0.333 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 3.348 1.459 0.107 0.299 1.000 0.400 CB 1.161 5 residues pruned to eliminate duplicates Z: 15 9.946 1.762 0.392 0.642 0.786 0.429 CB 1.207 12 residues pruned to eliminate duplicates Z: 15 12.081 1.614 0.659 0.580 0.857 0.214 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 4.840 1.701 0.505 0.379 0.625 0.125 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 4.311 1.678 0.672 0.372 0.857 0.286 CB 0.777 8 residues pruned to eliminate duplicates Z: 14 6.208 1.607 0.548 0.256 0.769 0.308 CB 1.190 14 residues pruned to eliminate duplicates Z: 10 5.430 1.748 0.283 0.372 0.889 0.111 CB 1.041 10 residues pruned to eliminate duplicates Z: 12 15.678 1.991 0.650 0.648 0.818 0.545 CB 1.532 12 residues pruned to eliminate duplicates Z: 12 17.573 1.979 0.751 0.707 0.909 0.545 CB 1.393 16 residues pruned to eliminate duplicates Z: 14 13.641 1.822 0.769 0.660 0.846 0.615 CB 1.196 14 residues pruned to eliminate duplicates Z: 13 15.893 1.918 0.899 0.691 0.917 0.500 CB 1.154 13 residues pruned to eliminate duplicates Z: 7 9.044 1.983 0.713 0.441 0.833 0.500 N 1.386 7 residues pruned to eliminate duplicates Z: 7 11.206 1.821 0.767 0.650 1.000 0.500 N 1.236 7 residues pruned to eliminate duplicates Z: 12 10.430 1.880 0.837 0.617 0.727 0.455 N 1.121 12 residues pruned to eliminate duplicates Z: 7 9.511 2.005 0.756 0.634 0.667 0.667 CB 1.459 7 residues pruned to eliminate duplicates Z: 11 12.625 1.790 0.767 0.878 0.900 0.800 CB 1.018 11 residues pruned to eliminate duplicates Z: 7 4.707 1.509 0.307 0.490 0.833 0.500 CB 1.181 Z: 6 10.382 1.671 0.664 0.708 1.000 0.800 CA 1.383 7 residues pruned to eliminate duplicates Z: 6 3.608 1.667 0.620 0.426 0.600 0.400 CB 1.076 6 residues pruned to eliminate duplicates Z: 11 5.416 1.721 0.242 0.312 0.900 0.300 CB 1.096 Z: 6 2.342 1.755 -0.052 0.123 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates Z: 11 4.030 1.837 0.042 0.113 0.800 0.300 N 1.358 11 residues pruned to eliminate duplicates Z: 10 3.015 1.756 0.102 0.171 0.778 0.444 CB 0.995 10 residues pruned to eliminate duplicates Z: 21 6.924 1.804 0.191 0.314 0.750 0.300 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 5.231 1.702 0.322 0.225 0.900 0.400 CB 1.128 11 residues pruned to eliminate duplicates Z: 12 5.227 1.573 0.240 0.419 0.818 0.455 N 1.075 Z: 6 4.518 1.723 0.098 0.416 1.000 0.400 CB 1.167 5 residues pruned to eliminate duplicates Z: 12 16.646 1.935 0.696 0.758 1.000 0.636 CB 1.216 11 residues pruned to eliminate duplicates Z: 12 13.988 1.898 0.347 0.708 0.909 0.636 CB 1.503 12 residues pruned to eliminate duplicates Z: 14 11.206 1.856 0.369 0.606 0.923 0.538 CB 1.198 14 residues pruned to eliminate duplicates Z: 15 12.865 1.918 0.373 0.606 0.929 0.500 CB 1.271 15 residues pruned to eliminate duplicates Z: 17 11.882 1.816 0.453 0.551 1.000 0.688 CB 1.071 17 residues pruned to eliminate duplicates Z: 9 9.618 1.998 0.268 0.647 1.000 0.750 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 8.945 2.022 0.075 0.715 0.857 0.714 CB 1.494 8 residues pruned to eliminate duplicates Z: 10 15.755 1.910 0.878 0.686 1.000 0.667 N 1.234 10 residues pruned to eliminate duplicates Z: 11 9.141 1.726 0.498 0.709 1.000 0.700 CB 0.925 11 residues pruned to eliminate duplicates Z: 15 12.064 1.903 0.400 0.605 0.929 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 9 16.413 1.942 0.857 0.698 1.000 0.500 CB 1.343 9 residues pruned to eliminate duplicates Z: 6 13.380 2.018 0.462 0.814 1.000 0.800 CB 1.543 Z: 6 10.704 1.902 0.323 0.805 1.000 0.600 CB 1.458 6 residues pruned to eliminate duplicates Z: 12 14.894 1.988 0.589 0.668 0.818 0.727 CB 1.487 11 residues pruned to eliminate duplicates Z: 10 9.295 1.842 0.224 0.655 0.889 0.556 CB 1.340 10 residues pruned to eliminate duplicates Z: 9 10.616 2.103 0.280 0.602 0.875 0.500 N 1.446 9 residues pruned to eliminate duplicates Z: 12 6.778 1.916 0.374 0.423 0.636 0.455 CB 1.322 12 residues pruned to eliminate duplicates Z: 10 6.807 1.937 0.626 0.529 0.667 0.444 N 1.050 10 residues pruned to eliminate duplicates Z: 8 5.400 1.938 0.502 0.524 0.571 0.429 N 1.198 8 residues pruned to eliminate duplicates Z: 12 16.165 2.025 0.697 0.542 0.909 0.364 CB 1.497 12 residues pruned to eliminate duplicates Z: 13 12.781 1.996 0.229 0.696 0.833 0.750 CB 1.508 13 residues pruned to eliminate duplicates Z: 10 17.643 2.019 0.614 0.837 0.889 0.778 CB 1.519 10 residues pruned to eliminate duplicates Z: 13 16.085 2.071 0.551 0.622 0.833 0.583 CB 1.546 14 residues pruned to eliminate duplicates Z: 7 6.959 2.133 -0.031 0.478 1.000 0.667 CB 1.406 Z: 10 9.425 1.992 0.282 0.553 0.778 0.444 N 1.503 7 residues pruned to eliminate duplicates Z: 8 11.909 1.891 0.298 0.824 1.000 0.857 N 1.385 6 residues pruned to eliminate duplicates Z: 8 11.867 1.912 0.338 0.837 1.000 0.857 N 1.311 8 residues pruned to eliminate duplicates Z: 13 9.131 1.821 0.276 0.570 0.750 0.417 CB 1.413 11 residues pruned to eliminate duplicates Z: 7 12.156 1.904 0.531 0.843 1.000 0.667 N 1.268 7 residues pruned to eliminate duplicates Z: 9 8.092 1.710 0.342 0.776 0.875 0.500 N 1.117 9 residues pruned to eliminate duplicates Z: 9 6.288 1.741 -0.107 0.744 1.000 0.625 CB 1.150 9 residues pruned to eliminate duplicates Z: 11 7.553 1.696 0.355 0.692 0.800 0.500 N 1.090 11 residues pruned to eliminate duplicates Z: 9 6.975 1.693 0.735 0.667 0.750 0.375 N 0.959 9 residues pruned to eliminate duplicates Z: 9 8.210 2.004 0.233 0.545 0.875 0.625 N 1.284 9 residues pruned to eliminate duplicates Z: 9 9.468 1.865 0.298 0.786 0.875 0.500 N 1.230 9 residues pruned to eliminate duplicates Z: 9 8.183 1.957 0.123 0.576 0.875 0.250 N 1.398 9 residues pruned to eliminate duplicates Z: 13 12.042 1.777 0.788 0.581 1.000 0.333 CB 1.012 12 residues pruned to eliminate duplicates Z: 9 5.325 1.863 0.210 0.634 0.625 0.375 CB 1.179 9 residues pruned to eliminate duplicates Z: 9 7.905 1.688 0.361 0.598 0.875 0.500 CB 1.267 Z: 10 8.882 1.541 0.431 0.792 0.889 0.667 CB 1.169 12 residues pruned to eliminate duplicates Z: 9 8.138 1.557 0.477 0.770 0.875 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 7 11.253 1.839 0.713 0.707 0.833 0.500 CB 1.449 7 residues pruned to eliminate duplicates Z: 11 7.615 1.603 0.459 0.471 0.900 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 12 9.556 1.598 0.467 0.440 0.909 0.636 CB 1.437 12 residues pruned to eliminate duplicates Z: 7 3.324 1.629 -0.063 0.396 0.833 0.667 N 1.191 7 residues pruned to eliminate duplicates Z: 9 7.175 1.827 0.108 0.485 1.000 0.500 N 1.273 10 residues pruned to eliminate duplicates Z: 7 5.680 1.574 0.052 0.712 1.000 0.833 CB 1.155 6 residues pruned to eliminate duplicates Z: 15 13.057 1.603 0.524 0.781 1.000 0.643 CB 1.116 14 residues pruned to eliminate duplicates Z: 7 5.517 1.712 0.217 0.727 0.833 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 7 3.300 1.573 0.214 0.444 0.833 0.500 N 0.897 7 residues pruned to eliminate duplicates Z: 13 5.509 1.607 0.388 0.397 0.750 0.333 CB 1.060 13 residues pruned to eliminate duplicates Z: 6 3.397 1.815 0.212 0.464 0.600 0.000 N 1.195 Z: 8 5.315 1.437 0.163 0.751 0.857 0.429 N 1.121 6 residues pruned to eliminate duplicates Z: 8 5.288 1.471 0.349 0.704 0.857 0.429 N 0.977 8 residues pruned to eliminate duplicates Z: 18 11.201 1.988 0.368 0.449 0.824 0.353 CB 1.278 17 residues pruned to eliminate duplicates Z: 9 10.734 2.007 0.387 0.712 0.875 0.625 CB 1.285 5 residues pruned to eliminate duplicates Z: 12 7.577 1.767 0.165 0.671 0.818 0.455 CB 1.159 20 residues pruned to eliminate duplicates Z: 10 13.657 1.835 0.501 0.853 1.000 0.556 CB 1.221 10 residues pruned to eliminate duplicates Z: 13 11.569 2.045 0.423 0.694 0.833 0.583 CB 1.153 19 residues pruned to eliminate duplicates Z: 10 10.326 1.908 0.408 0.822 0.778 0.667 CB 1.246 10 residues pruned to eliminate duplicates Z: 13 12.785 1.962 0.553 0.558 0.833 0.333 N 1.373 13 residues pruned to eliminate duplicates Z: 11 13.423 1.785 0.537 0.837 1.000 0.800 CB 1.157 11 residues pruned to eliminate duplicates Z: 12 9.548 2.066 0.410 0.725 0.636 0.364 N 1.268 12 residues pruned to eliminate duplicates Z: 9 11.777 1.944 0.400 0.840 0.875 0.625 N 1.305 9 residues pruned to eliminate duplicates Z: 15 9.579 1.863 0.396 0.580 0.786 0.429 CB 1.160 15 residues pruned to eliminate duplicates Z: 13 14.170 1.922 0.814 0.620 0.833 0.500 N 1.256 13 residues pruned to eliminate duplicates Z: 12 4.410 1.759 0.262 0.473 0.727 0.545 CB 0.846 Z: 9 4.462 1.580 0.267 0.702 0.750 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 7 2.962 1.755 0.320 0.698 0.500 0.500 CB 0.871 7 residues pruned to eliminate duplicates Z: 12 6.886 1.806 0.498 0.426 0.818 0.364 CB 1.012 10 residues pruned to eliminate duplicates Z: 7 5.137 1.999 0.515 0.496 0.833 0.333 CB 0.834 16 residues pruned to eliminate duplicates Z: 7 6.142 1.973 0.333 0.580 0.833 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 6 9.574 2.173 0.423 0.471 1.000 0.400 CB 1.426 6 residues pruned to eliminate duplicates Z: 8 8.790 2.068 0.402 0.509 1.000 0.429 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 6.065 1.950 0.274 0.509 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 8 6.212 1.898 0.675 0.496 0.857 0.571 CB 0.865 8 residues pruned to eliminate duplicates Z: 8 7.826 1.879 0.417 0.634 0.857 0.714 CB 1.144 8 residues pruned to eliminate duplicates Z: 6 3.614 1.560 0.319 0.253 0.800 0.200 CB 1.304 384 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 18 D: 12 E: 6 F: 7 G: 6 H: 8 I: 8 J: 6 K: 6 L: 7 M: 6 N: 11 O: 6 P: 9 Q: 8 R: 8 S: 8 T: 13 U: 10 V: 11 W: 9 X: 11 Y: 12 Z: 6 Z: 10 Z: 10 Z: 13 Z: 6 Z: 12 Z: 14 Z: 13 Z: 15 Z: 8 Z: 32 Z: 21 CC for partial structure against native data = 13.32 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.492, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.712 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.590, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4357 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 905 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 12.412 2.032 0.442 0.582 0.789 0.526 CB 1.137 B: 10 19.185 2.020 0.738 0.805 0.889 0.556 CB 1.570 C: 9 7.743 2.072 0.189 0.604 0.875 0.750 CB 1.150 10 residues pruned to eliminate duplicates D: 7 8.673 2.068 0.247 0.742 0.833 0.833 CB 1.327 E: 7 9.719 1.893 0.270 0.818 1.000 0.667 CB 1.252 F: 7 7.945 1.871 0.303 0.740 1.000 0.667 CB 1.074 G: 11 8.133 2.136 0.097 0.527 0.800 0.600 CB 1.337 11 residues pruned to eliminate duplicates H: 6 11.764 2.133 0.407 0.822 1.000 0.600 CB 1.326 7 residues pruned to eliminate duplicates I: 11 7.734 1.699 0.577 0.694 0.900 0.700 CB 0.849 J: 13 7.590 1.985 0.198 0.417 0.750 0.667 CB 1.340 13 residues pruned to eliminate duplicates K: 7 10.425 2.121 0.397 0.706 0.833 0.833 CB 1.429 7 residues pruned to eliminate duplicates L: 7 3.337 2.004 0.011 0.317 0.667 0.333 CB 1.235 M: 11 7.597 1.861 0.401 0.311 0.800 0.600 CB 1.421 N: 14 16.399 1.867 0.624 0.711 0.769 0.769 CB 1.610 O: 11 15.402 2.087 0.347 0.843 0.800 0.700 CB 1.612 11 residues pruned to eliminate duplicates P: 7 9.514 1.827 0.878 0.812 0.833 0.833 CB 1.035 Q: 8 5.106 1.821 0.474 0.324 0.571 0.429 O 1.527 R: 7 13.397 2.206 0.196 0.776 1.000 0.500 N 1.624 S: 8 5.274 1.901 0.310 0.473 0.714 0.429 CB 1.152 T: 9 10.266 2.021 0.310 0.872 0.875 0.875 CB 1.142 U: 9 4.934 1.750 0.594 0.575 0.625 0.500 CB 0.931 V: 7 10.574 2.208 -0.038 0.855 1.000 0.667 CB 1.499 7 residues pruned to eliminate duplicates W: 8 8.041 1.908 0.414 0.524 0.857 0.714 CB 1.284 8 residues pruned to eliminate duplicates X: 9 6.024 1.517 1.213 0.326 0.625 0.250 O 1.229 Y: 8 7.587 1.759 0.380 0.716 0.857 0.714 N 1.133 Z: 7 4.843 1.721 0.257 0.512 0.667 0.333 CB 1.354 Z: 8 8.107 1.708 0.983 0.715 0.714 0.286 CB 1.043 9 residues pruned to eliminate duplicates Z: 6 4.218 1.714 0.201 0.382 0.800 0.400 CB 1.299 Z: 9 8.288 1.828 0.147 0.685 0.875 0.500 N 1.347 9 residues pruned to eliminate duplicates Z: 6 2.932 1.644 0.680 0.274 0.600 0.400 CB 1.023 Z: 6 6.633 1.699 0.100 0.704 1.000 0.600 N 1.318 Z: 9 6.757 1.859 -0.145 0.859 1.000 0.750 CB 1.105 Z: 6 9.690 2.121 0.111 0.881 1.000 1.000 CB 1.331 6 residues pruned to eliminate duplicates Z: 6 10.733 1.856 0.451 0.883 1.000 1.000 N 1.289 Z: 8 10.681 2.075 0.266 0.868 0.857 0.857 CB 1.311 8 residues pruned to eliminate duplicates Z: 6 7.914 2.171 0.536 0.748 0.800 0.600 CB 1.063 Z: 7 6.674 1.952 0.542 0.500 1.000 0.500 CB 0.905 Z: 6 4.671 2.090 0.346 0.347 0.600 0.400 O 1.461 Z: 14 12.018 1.755 0.238 0.773 1.000 0.769 CB 1.205 Z: 10 7.151 1.632 0.334 0.748 0.889 0.667 CB 0.987 10 residues pruned to eliminate duplicates Z: 6 6.378 1.756 0.693 0.521 0.600 0.600 CB 1.566 Z: 8 7.753 1.904 0.242 0.773 0.714 0.571 CB 1.362 Z: 10 6.329 1.698 0.140 0.803 0.889 0.556 CB 0.941 Z: 7 3.993 1.339 0.549 0.601 0.833 0.500 CB 0.856 Z: 13 13.792 1.839 0.514 0.751 0.917 0.667 CB 1.248 14 residues pruned to eliminate duplicates Z: 11 11.618 2.015 0.415 0.713 0.800 0.600 CB 1.327 11 residues pruned to eliminate duplicates Z: 8 5.922 1.624 0.841 0.370 0.857 0.571 CB 1.004 Z: 9 15.795 2.186 0.404 0.716 1.000 0.750 CB 1.497 9 residues pruned to eliminate duplicates Z: 6 3.383 1.924 0.421 0.325 0.600 0.600 CB 1.119 7 1.663 1.548 1.081 0.275 0.833 0.500 CB 0.326 ? 7 1.455 1.849 0.113 0.258 0.500 0.333 CB 0.761 ? Z: 6 4.451 1.573 0.558 0.573 1.000 0.400 CB 0.757 Z: 7 5.810 1.963 0.461 0.657 0.667 0.500 N 1.072 5 residues pruned to eliminate duplicates Z: 7 3.866 1.546 0.579 0.392 0.667 0.333 N 1.088 Z: 8 6.527 1.899 0.443 0.593 1.000 0.857 CB 0.824 8 residues pruned to eliminate duplicates Z: 6 3.979 1.547 0.483 0.299 0.800 0.400 CB 1.213 Z: 10 7.114 1.793 0.355 0.545 1.000 0.667 CB 0.934 10 residues pruned to eliminate duplicates Z: 9 10.389 1.636 0.797 0.710 0.875 0.375 CB 1.179 Z: 6 3.803 1.393 0.225 0.447 1.000 0.600 CB 1.052 Z: 7 5.590 1.452 0.598 0.699 0.833 0.667 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 7.346 1.943 0.001 0.848 1.000 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 7 7.601 1.816 1.060 0.812 0.667 0.500 CB 0.948 Z: 9 3.549 1.772 0.302 0.558 0.750 0.750 CB 0.685 Z: 7 5.368 1.782 0.526 0.500 0.667 0.500 CB 1.209 Z: 7 6.123 2.021 0.712 0.539 0.833 0.667 CB 0.834 6 residues pruned to eliminate duplicates Z: 13 11.838 1.824 0.422 0.782 1.000 0.917 CB 1.028 13 residues pruned to eliminate duplicates Z: 6 7.905 1.870 0.519 0.784 0.800 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 11 6.547 1.852 0.524 0.394 0.700 0.500 CB 1.172 11 residues pruned to eliminate duplicates Z: 9 8.996 1.732 0.294 0.781 0.875 0.625 CB 1.266 6 residues pruned to eliminate duplicates Z: 6 7.895 2.002 0.096 0.856 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 12 9.385 1.749 0.445 0.747 0.909 0.636 CB 0.987 8 residues pruned to eliminate duplicates Z: 7 7.188 1.519 0.516 0.616 1.000 0.500 O 1.141 Z: 7 5.534 1.695 0.127 0.627 1.000 0.667 CB 1.049 Z: 9 9.573 1.687 0.820 0.795 0.750 0.500 CB 1.135 9 residues pruned to eliminate duplicates Z: 7 10.144 1.904 -0.005 0.845 1.000 0.833 CB 1.626 Z: 9 4.313 1.663 0.195 0.373 0.875 0.750 CB 1.005 Z: 9 7.547 1.634 0.354 0.888 1.000 0.625 CB 0.868 10 residues pruned to eliminate duplicates Z: 12 10.006 1.748 0.434 0.801 1.000 0.727 CB 0.925 12 residues pruned to eliminate duplicates Z: 11 8.702 1.695 0.443 0.717 0.800 0.300 O 1.156 11 residues pruned to eliminate duplicates Z: 6 2.885 1.646 0.243 0.312 0.600 0.600 CB 1.294 Z: 10 7.358 1.880 0.503 0.677 0.778 0.556 CB 0.948 8 residues pruned to eliminate duplicates Z: 6 6.859 1.604 0.959 0.551 0.800 0.800 CB 1.160 6 residues pruned to eliminate duplicates Z: 8 7.105 1.723 0.278 0.728 0.857 0.571 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 3.882 1.342 0.332 0.710 0.800 0.800 N 1.004 Z: 6 2.107 1.711 0.356 0.800 0.800 0.600 CB 0.390 Z: 9 4.778 1.476 0.393 0.430 1.000 0.625 CB 0.884 Z: 8 6.684 1.969 0.376 0.616 0.714 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 9 5.254 1.665 0.552 0.288 0.750 0.375 CB 1.216 6 1.781 1.451 0.173 0.300 0.800 0.600 CB 0.731 ? Z: 6 3.154 1.599 0.429 0.308 0.800 0.400 O 0.955 Z: 6 3.963 1.325 0.238 0.763 1.000 0.600 CB 0.856 Z: 6 2.901 1.666 0.160 0.423 0.600 0.600 CB 1.212 Z: 15 9.136 1.663 0.482 0.422 0.929 0.643 CB 1.158 9 residues pruned to eliminate duplicates Z: 8 4.044 1.622 0.447 0.409 0.857 0.571 N 0.836 Z: 14 10.550 1.608 0.552 0.730 0.923 0.385 CB 1.032 8 residues pruned to eliminate duplicates Z: 7 4.552 1.479 0.510 0.563 0.833 0.500 CB 0.940 Z: 8 4.621 1.700 0.466 0.301 0.857 0.429 CB 1.020 Z: 7 6.507 1.763 0.561 0.387 0.833 0.500 CB 1.306 Z: 7 2.247 1.329 0.377 0.344 0.667 0.500 CB 0.891 Z: 6 3.356 1.706 0.225 0.298 0.800 0.600 C 1.125 Z: 8 4.829 1.726 0.395 0.340 0.857 0.571 CB 1.053 Z: 7 4.647 1.733 0.783 0.374 0.667 0.500 CB 1.054 Z: 12 10.884 1.820 0.297 0.707 0.818 0.636 CB 1.408 12 residues pruned to eliminate duplicates Z: 7 6.233 1.765 0.586 0.552 0.833 0.500 CB 1.037 Z: 6 8.957 2.085 0.221 0.873 1.000 1.000 CB 1.147 6 residues pruned to eliminate duplicates Z: 6 4.114 1.542 0.775 0.277 0.800 0.600 CB 1.081 Z: 7 9.794 1.741 0.377 0.860 1.000 0.833 CB 1.225 8 residues pruned to eliminate duplicates Z: 9 3.158 1.400 0.817 0.185 0.750 0.375 CB 0.855 Z: 12 13.365 2.061 0.325 0.745 0.727 0.545 N 1.629 12 residues pruned to eliminate duplicates Z: 13 5.104 1.639 0.327 0.264 0.833 0.417 CB 1.064 Z: 7 8.509 1.645 1.003 0.521 0.833 0.500 O 1.239 6 residues pruned to eliminate duplicates Z: 8 9.006 1.958 0.445 0.548 0.714 0.429 N 1.607 8 residues pruned to eliminate duplicates Z: 7 2.888 1.065 0.450 0.561 0.833 0.667 CB 0.863 Z: 7 2.459 1.362 0.483 0.249 0.833 0.500 CB 0.796 6 1.131 1.646 0.241 0.252 0.600 0.200 CB 0.549 ? Z: 11 4.204 1.672 0.580 0.145 0.700 0.200 N 1.115 Z: 6 2.883 1.568 0.332 0.298 0.800 0.400 N 0.968 Z: 8 16.366 1.999 0.502 0.857 1.000 0.857 CB 1.518 8 residues pruned to eliminate duplicates Z: 7 3.125 1.449 0.010 0.345 1.000 0.500 CB 1.030 Z: 7 7.476 1.974 0.355 0.508 0.833 0.500 CB 1.358 7 residues pruned to eliminate duplicates Z: 7 4.571 1.722 0.472 0.437 0.833 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 2.793 1.410 1.109 0.275 0.714 0.571 CB 0.641 Z: 7 2.537 1.628 0.184 0.368 0.667 0.500 CB 0.929 Z: 8 3.386 1.467 0.213 0.374 0.714 0.429 O 1.152 6 1.099 1.159 0.622 0.797 1.000 1.000 CB 0.201 ? Z: 10 3.653 1.563 0.287 0.285 0.667 0.333 CB 1.157 Z: 6 5.176 1.645 0.464 0.281 0.800 0.600 CB 1.540 7 residues pruned to eliminate duplicates Z: 8 5.471 1.677 0.612 0.745 0.857 0.714 CB 0.717 Z: 6 3.008 2.056 -0.455 0.639 0.600 0.600 N 1.759 6 residues pruned to eliminate duplicates Z: 6 4.206 1.499 0.707 0.523 0.800 0.400 CB 0.898 Z: 11 5.606 1.757 0.262 0.282 0.900 0.500 CB 1.136 Z: 9 4.137 1.797 0.095 0.453 0.625 0.375 CB 1.249 Z: 8 4.509 1.596 0.700 0.374 0.714 0.429 CB 1.007 Z: 6 2.283 1.489 0.614 0.313 0.600 0.400 CB 0.870 Z: 7 2.874 1.526 0.287 0.494 0.667 0.500 CB 0.902 Z: 6 3.686 1.843 0.156 0.412 0.600 0.600 N 1.415 Z: 8 4.006 1.170 0.728 0.421 0.857 0.429 N 0.949 Z: 10 4.384 1.596 0.585 0.275 0.667 0.222 CB 1.118 Z: 8 2.984 1.568 0.404 0.202 0.714 0.429 CB 1.021 Z: 8 5.261 1.664 0.386 0.771 0.857 0.714 CB 0.792 8 residues pruned to eliminate duplicates Z: 6 6.633 1.754 0.247 0.809 0.800 0.800 CB 1.295 Z: 7 2.784 1.523 0.198 0.528 0.667 0.500 CB 0.909 Z: 8 2.383 1.521 0.786 0.563 0.857 0.429 CB 0.364 Z: 7 7.005 1.535 0.807 0.810 0.667 0.333 N 1.180 7 residues pruned to eliminate duplicates Z: 6 4.584 1.866 0.320 0.682 0.600 0.400 CB 1.174 11 residues pruned to eliminate duplicates Z: 8 3.499 1.358 0.174 0.328 1.000 0.286 CB 1.001 Z: 8 5.060 1.815 0.249 0.363 0.714 0.286 CB 1.368 Z: 9 5.345 2.020 0.164 0.390 0.750 0.500 N 1.204 9 residues pruned to eliminate duplicates Z: 10 6.490 1.695 0.279 0.891 1.000 0.778 CB 0.717 Z: 8 2.543 1.401 0.414 0.327 0.571 0.286 N 1.027 Z: 12 6.006 1.919 0.081 0.372 0.818 0.273 CB 1.224 16 residues pruned to eliminate duplicates Z: 6 3.216 1.389 0.176 0.459 0.800 0.200 O 1.148 Z: 15 7.199 1.628 0.781 0.347 0.643 0.500 CB 1.218 14 residues pruned to eliminate duplicates Z: 7 3.980 1.457 0.226 0.666 0.833 0.333 O 0.936 Z: 15 3.994 1.744 0.296 0.222 0.571 0.429 N 1.145 Z: 14 4.697 1.685 0.311 0.390 0.692 0.385 CB 0.957 13 residues pruned to eliminate duplicates Z: 6 5.569 1.596 0.319 0.716 1.000 0.400 O 0.973 Z: 8 4.946 1.717 0.416 0.813 0.714 0.571 N 0.820 8 residues pruned to eliminate duplicates Z: 10 2.511 1.435 0.376 0.242 0.667 0.333 CB 0.858 10 residues pruned to eliminate duplicates Z: 14 8.740 1.530 0.351 0.738 0.846 0.615 CB 1.120 Z: 7 3.348 1.475 0.288 0.469 0.833 0.500 CB 0.891 Z: 6 2.544 1.438 0.308 0.505 0.600 0.400 N 1.003 Z: 7 4.557 1.363 0.442 0.603 0.833 0.667 N 1.030 Z: 7 2.837 1.605 0.027 0.246 0.833 0.500 N 1.130 Z: 13 4.950 1.258 0.705 0.185 0.917 0.333 O 1.061 8 residues pruned to eliminate duplicates Z: 7 4.626 1.743 0.284 0.522 1.000 0.500 CB 0.825 6 1.266 1.372 -0.182 0.100 0.800 0.400 O 1.050 ? Z: 6 4.114 1.599 0.259 0.451 0.800 0.800 O 1.202 Z: 7 2.803 1.417 0.565 0.255 0.833 0.667 CB 0.820 Z: 10 2.231 1.276 0.105 0.304 0.667 0.333 N 0.984 Z: 10 3.083 1.660 0.248 0.323 0.667 0.333 CB 0.904 Z: 8 3.846 1.410 0.152 0.388 0.857 0.714 N 1.175 Z: 6 5.465 1.709 1.131 0.217 0.800 0.200 N 1.170 Z: 8 5.337 1.799 0.622 0.322 0.714 0.429 CB 1.177 8 residues pruned to eliminate duplicates Z: 6 2.791 1.453 0.335 0.592 0.800 0.600 CB 0.736 Z: 13 5.612 1.409 0.529 0.408 0.750 0.417 N 1.104 6 1.331 1.060 0.145 0.557 0.800 0.800 CB 0.581 ? Z: 7 8.516 1.670 0.422 0.846 1.000 0.833 CB 1.088 13 residues pruned to eliminate duplicates Z: 6 2.435 1.370 0.498 0.297 0.800 0.600 C 0.832 6 1.728 1.682 0.403 0.100 0.400 0.200 CB 1.364 ? Z: 6 5.882 1.565 0.488 0.589 0.800 0.400 CB 1.296 6 1.610 1.475 0.405 0.344 0.400 0.400 N 1.029 ? Z: 8 2.626 1.370 0.465 0.439 0.714 0.571 CB 0.737 Z: 7 2.589 1.326 0.273 0.277 0.833 0.500 CB 0.966 6 1.833 1.246 0.386 0.430 0.800 0.600 N 0.639 ? Z: 6 5.766 1.564 0.645 0.629 0.800 0.600 N 1.110 Z: 6 3.938 1.738 0.418 0.285 0.800 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 6 4.101 1.256 0.442 0.754 0.800 0.600 CA 1.009 Z: 10 4.440 1.771 0.382 0.444 0.778 0.444 N 0.823 10 residues pruned to eliminate duplicates Z: 6 3.063 1.359 0.396 0.527 0.800 0.600 CB 0.879 Z: 8 3.771 1.718 -0.048 0.343 1.000 0.429 CB 1.033 6 residues pruned to eliminate duplicates Z: 7 2.957 1.381 0.304 0.302 0.833 0.667 O 1.003 Z: 8 3.094 1.615 0.273 0.333 0.857 0.286 CB 0.796 Z: 6 4.435 1.828 0.448 0.227 0.800 0.400 CB 1.289 6 residues pruned to eliminate duplicates Z: 8 2.502 1.162 0.457 0.433 0.857 0.429 CB 0.698 Z: 10 7.256 1.560 0.166 0.869 1.000 1.000 CB 0.972 7 1.680 1.097 0.044 0.287 0.833 0.667 N 0.914 ? Z: 10 4.551 1.439 0.506 0.260 0.778 0.444 CB 1.184 Z: 7 3.081 1.672 0.680 0.369 0.667 0.333 N 0.773 Z: 8 6.281 1.562 0.897 0.494 0.714 0.429 N 1.128 8 residues pruned to eliminate duplicates Z: 6 3.330 1.154 0.217 0.729 1.000 0.800 N 0.863 Z: 6 2.200 1.307 0.215 0.303 0.800 0.600 CB 0.964 Z: 6 4.611 1.886 0.213 0.502 0.800 0.400 CB 1.124 Z: 7 7.849 1.762 0.417 0.614 0.833 0.833 CB 1.383 4 residues pruned to eliminate duplicates 7 1.564 1.593 0.838 0.496 0.500 0.333 CB 0.438 ? Z: 6 2.902 1.057 0.927 0.475 0.800 0.600 CB 0.816 Z: 11 7.686 1.866 0.003 0.621 1.000 0.400 CB 1.159 8 residues pruned to eliminate duplicates 10 1.648 1.302 1.234 0.245 0.444 0.222 CB 0.571 ? Z: 7 5.754 1.222 0.795 0.794 1.000 0.833 CB 0.827 Z: 6 2.240 1.293 0.489 0.240 0.800 0.800 O 0.879 Z: 6 5.126 1.681 0.078 0.791 0.800 0.600 N 1.225 Z: 6 2.505 1.509 0.954 0.239 0.600 0.600 CB 0.857 Z: 10 3.587 1.340 0.546 0.203 0.778 0.333 N 1.055 7 1.795 1.382 0.517 0.360 0.667 0.667 CB 0.610 ? Z: 11 5.432 1.452 0.453 0.417 0.800 0.200 N 1.110 Z: 7 2.534 1.267 0.324 0.743 0.833 0.500 CB 0.595 Z: 7 2.202 1.357 0.152 0.185 0.833 0.333 CB 1.007 Z: 6 4.861 1.629 0.701 0.729 0.800 0.600 CB 0.798 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.499 1.396 0.351 0.596 0.857 0.429 N 1.173 10 residues pruned to eliminate duplicates Z: 6 4.946 1.534 0.866 0.443 0.800 0.200 O 1.024 Z: 7 3.773 1.407 0.311 0.456 0.833 0.167 CB 1.048 6 residues pruned to eliminate duplicates Z: 8 11.732 2.100 0.381 0.794 1.000 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 11 6.197 1.833 0.332 0.520 0.800 0.600 CB 0.984 10 residues pruned to eliminate duplicates Z: 10 6.156 1.925 0.274 0.810 0.889 0.667 CB 0.718 10 residues pruned to eliminate duplicates Z: 12 9.332 2.158 0.506 0.428 0.818 0.273 CB 1.140 12 residues pruned to eliminate duplicates Z: 10 7.264 2.119 0.573 0.642 0.778 0.667 CB 0.818 10 residues pruned to eliminate duplicates Z: 20 11.070 2.050 0.233 0.581 0.895 0.632 CB 1.038 20 residues pruned to eliminate duplicates Z: 8 3.201 1.443 0.571 0.472 0.857 0.429 N 0.640 8 residues pruned to eliminate duplicates Z: 10 11.440 2.077 0.346 0.656 0.778 0.667 N 1.517 10 residues pruned to eliminate duplicates Z: 19 12.569 2.116 0.482 0.583 0.833 0.500 CB 1.047 19 residues pruned to eliminate duplicates Z: 9 13.069 2.173 0.422 0.653 0.875 0.750 CB 1.482 9 residues pruned to eliminate duplicates Z: 19 15.070 2.154 0.399 0.589 0.889 0.611 CB 1.218 20 residues pruned to eliminate duplicates Z: 6 4.936 1.546 0.707 0.465 1.000 0.600 CB 0.867 Z: 6 5.897 1.948 -0.119 0.748 0.800 0.600 N 1.539 6 residues pruned to eliminate duplicates Z: 6 6.474 1.907 0.377 0.530 1.000 0.600 CB 1.070 5 residues pruned to eliminate duplicates Z: 7 9.974 1.853 0.100 0.799 1.000 0.667 N 1.538 7 residues pruned to eliminate duplicates Z: 8 9.428 1.836 0.551 0.662 0.857 0.714 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 3.122 1.677 0.265 0.247 0.800 0.600 CB 1.102 6 residues pruned to eliminate duplicates Z: 8 10.483 1.997 0.185 0.764 1.000 0.714 CB 1.324 8 residues pruned to eliminate duplicates Z: 8 10.053 1.877 0.384 0.714 1.000 0.857 CB 1.205 7 residues pruned to eliminate duplicates Z: 8 12.380 1.961 0.298 0.856 1.000 1.000 CB 1.356 7 residues pruned to eliminate duplicates Z: 7 10.801 2.041 0.370 0.780 0.833 0.833 CB 1.479 7 residues pruned to eliminate duplicates Z: 7 5.845 1.928 0.252 0.530 0.833 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 7.451 1.972 0.216 0.599 0.857 0.857 CB 1.247 8 residues pruned to eliminate duplicates Z: 7 4.516 1.618 0.232 0.286 0.833 0.167 C 1.412 7 residues pruned to eliminate duplicates Z: 7 4.583 1.396 0.804 0.401 0.833 0.833 O 0.989 7 residues pruned to eliminate duplicates Z: 7 4.018 1.661 0.553 0.239 0.667 0.500 CB 1.290 7 residues pruned to eliminate duplicates 6 0.537 1.264 -0.325 0.161 0.600 0.600 O 0.710 ? Z: 6 2.225 1.682 -0.012 0.314 0.600 0.400 CB 1.225 Z: 7 4.382 1.391 0.917 0.562 0.833 0.333 CB 0.758 6 residues pruned to eliminate duplicates Z: 7 3.792 1.449 0.683 0.488 0.833 0.333 CB 0.771 7 residues pruned to eliminate duplicates Z: 7 3.052 1.524 0.641 0.442 0.667 0.333 CB 0.793 8 residues pruned to eliminate duplicates Z: 9 8.115 1.878 0.300 0.651 1.000 0.625 CB 1.021 9 residues pruned to eliminate duplicates Z: 6 6.459 1.911 0.219 0.505 1.000 0.600 N 1.233 6 residues pruned to eliminate duplicates Z: 7 8.390 1.914 0.405 0.546 0.833 0.833 N 1.462 6 residues pruned to eliminate duplicates Z: 8 9.322 1.878 0.173 0.638 1.000 0.714 N 1.405 11 residues pruned to eliminate duplicates Z: 10 8.842 1.893 0.270 0.649 0.889 0.667 CB 1.200 8 residues pruned to eliminate duplicates Z: 7 5.969 1.789 0.428 0.736 0.667 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 10.686 1.922 0.290 0.611 0.889 0.444 CB 1.455 11 residues pruned to eliminate duplicates Z: 6 8.849 2.062 0.321 0.661 0.800 0.400 O 1.564 6 residues pruned to eliminate duplicates Z: 10 9.240 1.815 0.230 0.668 0.889 0.222 CB 1.328 10 residues pruned to eliminate duplicates Z: 8 5.333 1.694 0.338 0.301 1.000 0.429 CB 1.111 8 residues pruned to eliminate duplicates Z: 6 3.556 1.582 0.005 0.474 1.000 0.600 CB 1.027 Z: 8 9.126 1.709 1.127 0.699 0.714 0.714 N 1.107 8 residues pruned to eliminate duplicates Z: 9 11.376 1.728 0.657 0.746 0.875 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 10 7.285 1.668 1.130 0.567 0.778 0.444 CB 0.824 10 residues pruned to eliminate duplicates Z: 8 8.662 1.761 1.086 0.651 0.714 0.286 CB 1.084 8 residues pruned to eliminate duplicates Z: 9 8.719 1.770 1.008 0.608 0.750 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 9 10.507 1.771 0.970 0.640 0.750 0.625 N 1.245 8 residues pruned to eliminate duplicates Z: 6 7.958 1.779 0.258 0.800 1.000 0.600 CB 1.223 5 residues pruned to eliminate duplicates Z: 7 7.137 1.783 0.196 0.809 1.000 0.333 CB 1.043 6 residues pruned to eliminate duplicates Z: 8 9.182 1.741 0.337 0.837 1.000 0.429 CB 1.115 8 residues pruned to eliminate duplicates Z: 6 9.651 1.790 0.579 0.810 0.800 0.600 CB 1.457 7 residues pruned to eliminate duplicates Z: 7 11.442 1.696 0.705 0.805 1.000 0.833 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 8.855 1.580 0.405 0.871 1.000 0.857 CB 1.099 8 residues pruned to eliminate duplicates Z: 7 9.355 1.809 0.498 0.594 0.833 0.333 CB 1.545 Z: 7 7.448 1.821 0.532 0.499 0.667 0.000 CA 1.635 7 residues pruned to eliminate duplicates Z: 11 8.306 1.726 0.694 0.346 0.700 0.300 CB 1.517 8 residues pruned to eliminate duplicates Z: 9 8.966 1.641 0.678 0.648 0.750 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 11 3.732 1.791 0.400 0.271 0.500 0.300 CB 1.220 11 residues pruned to eliminate duplicates Z: 9 6.293 1.871 0.382 0.443 0.750 0.000 CB 1.216 8 residues pruned to eliminate duplicates Z: 8 8.763 2.033 0.398 0.468 0.857 0.143 CB 1.404 8 residues pruned to eliminate duplicates Z: 10 4.733 1.856 0.559 0.440 0.667 0.111 CB 0.870 10 residues pruned to eliminate duplicates Z: 10 6.630 1.850 0.346 0.473 0.778 0.222 CB 1.172 10 residues pruned to eliminate duplicates Z: 11 4.824 1.574 0.465 0.450 0.600 0.100 CB 1.162 7 residues pruned to eliminate duplicates Z: 9 12.007 2.056 0.285 0.776 0.875 0.625 CB 1.440 6 residues pruned to eliminate duplicates Z: 9 9.267 1.904 0.494 0.790 0.875 0.500 CB 1.020 9 residues pruned to eliminate duplicates Z: 9 11.839 1.897 0.333 0.714 1.000 0.625 N 1.363 10 residues pruned to eliminate duplicates Z: 10 11.551 2.031 0.303 0.649 1.000 0.333 N 1.266 9 residues pruned to eliminate duplicates Z: 9 13.695 1.870 0.583 0.778 1.000 0.750 CB 1.280 10 residues pruned to eliminate duplicates Z: 10 8.022 1.928 0.332 0.685 0.889 0.444 CB 0.989 10 residues pruned to eliminate duplicates Z: 8 6.344 1.851 0.697 0.752 0.857 0.571 CB 0.711 7 residues pruned to eliminate duplicates Z: 6 5.676 1.793 0.745 0.533 0.800 0.200 CB 0.982 Z: 9 7.489 1.757 0.273 0.709 0.875 0.500 O 1.118 6 residues pruned to eliminate duplicates Z: 11 7.410 1.620 0.417 0.677 1.000 0.400 CB 0.867 9 residues pruned to eliminate duplicates Z: 11 7.111 1.641 0.482 0.715 0.800 0.600 CB 0.951 11 residues pruned to eliminate duplicates Z: 11 8.589 1.600 0.564 0.704 0.900 0.600 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 5.222 1.734 0.408 0.760 0.875 0.875 CB 0.686 8 residues pruned to eliminate duplicates Z: 9 7.227 1.737 0.855 0.690 0.750 0.500 CB 0.889 9 residues pruned to eliminate duplicates Z: 8 9.504 1.823 0.408 0.767 1.000 0.429 N 1.105 9 residues pruned to eliminate duplicates Z: 7 7.126 1.845 0.212 0.736 1.000 0.333 CB 1.053 7 residues pruned to eliminate duplicates Z: 9 8.371 1.785 0.433 0.625 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 11 4.426 1.772 0.062 0.580 0.600 0.100 N 1.148 11 residues pruned to eliminate duplicates Z: 7 5.082 2.029 0.647 0.349 0.500 0.333 CB 1.463 7 residues pruned to eliminate duplicates Z: 10 8.864 1.960 0.330 0.409 0.889 0.444 N 1.403 10 residues pruned to eliminate duplicates Z: 10 10.741 1.943 0.696 0.396 0.778 0.333 CB 1.559 11 residues pruned to eliminate duplicates Z: 13 12.438 1.850 0.592 0.786 0.750 0.500 CB 1.265 13 residues pruned to eliminate duplicates Z: 13 6.968 1.681 0.710 0.383 0.750 0.583 CB 1.057 13 residues pruned to eliminate duplicates Z: 12 15.972 1.999 0.657 0.704 0.909 0.364 CB 1.328 13 residues pruned to eliminate duplicates Z: 11 10.500 1.754 0.777 0.622 0.700 0.400 N 1.356 11 residues pruned to eliminate duplicates Z: 12 13.075 2.012 0.566 0.698 0.818 0.364 CB 1.276 12 residues pruned to eliminate duplicates Z: 12 14.238 1.870 0.812 0.790 1.000 0.818 CB 0.982 12 residues pruned to eliminate duplicates Z: 7 9.378 1.887 0.647 0.669 0.833 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 8 9.776 1.877 0.471 0.599 0.857 0.714 N 1.420 8 residues pruned to eliminate duplicates Z: 13 12.125 1.815 0.645 0.631 0.917 0.333 CB 1.131 13 residues pruned to eliminate duplicates Z: 7 7.265 1.927 0.941 0.562 0.667 0.667 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 9.170 1.869 0.886 0.480 0.833 0.500 CB 1.300 Z: 6 15.717 1.932 1.234 0.608 1.000 0.600 CB 1.470 7 residues pruned to eliminate duplicates Z: 6 13.057 1.977 0.685 0.663 1.000 0.600 CB 1.507 6 residues pruned to eliminate duplicates Z: 6 6.856 2.032 0.916 0.575 0.600 0.600 CB 1.221 6 residues pruned to eliminate duplicates Z: 11 4.893 1.826 0.124 0.205 0.900 0.300 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 4.700 1.853 -0.011 0.173 1.000 0.222 CB 1.269 11 residues pruned to eliminate duplicates Z: 13 15.620 1.955 0.504 0.711 1.000 0.500 CB 1.266 16 residues pruned to eliminate duplicates Z: 12 6.623 1.687 0.425 0.639 0.818 0.364 CB 0.891 12 residues pruned to eliminate duplicates Z: 16 10.210 1.797 0.500 0.303 0.933 0.267 CB 1.305 16 residues pruned to eliminate duplicates Z: 14 6.657 1.678 0.435 0.372 0.769 0.385 CB 1.143 14 residues pruned to eliminate duplicates Z: 15 9.708 1.728 0.416 0.529 0.929 0.429 CB 1.110 15 residues pruned to eliminate duplicates Z: 13 7.126 1.811 0.372 0.557 0.833 0.583 CB 0.940 13 residues pruned to eliminate duplicates Z: 9 4.960 1.877 0.454 0.457 0.875 0.375 CB 0.767 9 residues pruned to eliminate duplicates Z: 16 9.232 1.642 0.647 0.551 0.800 0.467 CB 1.048 16 residues pruned to eliminate duplicates Z: 12 11.061 1.925 0.590 0.533 0.909 0.273 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 7.383 1.852 0.260 0.497 0.818 0.364 CB 1.170 12 residues pruned to eliminate duplicates Z: 13 7.673 1.882 0.348 0.494 0.833 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 9 8.089 1.678 0.321 0.610 1.000 0.500 CB 1.162 8 residues pruned to eliminate duplicates Z: 6 8.808 1.997 0.151 0.778 1.000 0.600 CB 1.340 7 residues pruned to eliminate duplicates Z: 11 17.444 2.119 0.207 0.837 1.000 0.700 O 1.614 11 residues pruned to eliminate duplicates Z: 12 10.266 1.943 0.489 0.527 0.818 0.273 N 1.273 12 residues pruned to eliminate duplicates Z: 9 7.368 1.983 0.361 0.559 0.750 0.375 N 1.215 9 residues pruned to eliminate duplicates Z: 11 8.118 2.026 0.153 0.522 0.800 0.400 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 11.733 1.980 0.411 0.601 0.818 0.455 CB 1.405 12 residues pruned to eliminate duplicates Z: 9 17.490 2.037 0.485 0.778 1.000 0.750 CB 1.600 10 residues pruned to eliminate duplicates Z: 12 21.757 2.114 0.414 0.889 0.909 0.727 CB 1.737 13 residues pruned to eliminate duplicates Z: 12 16.679 2.077 0.388 0.825 0.818 0.545 CB 1.610 12 residues pruned to eliminate duplicates Z: 11 17.954 2.122 0.375 0.787 0.900 0.700 CB 1.680 11 residues pruned to eliminate duplicates Z: 11 20.935 2.151 0.524 0.841 0.900 0.800 CB 1.672 11 residues pruned to eliminate duplicates Z: 11 7.763 1.904 0.832 0.332 0.600 0.400 CB 1.410 10 residues pruned to eliminate duplicates Z: 9 8.443 1.944 0.288 0.448 0.875 0.375 CB 1.437 9 residues pruned to eliminate duplicates Z: 11 5.438 2.010 0.207 0.390 0.600 0.300 CB 1.328 9 residues pruned to eliminate duplicates Z: 9 9.056 1.785 0.366 0.801 0.750 0.375 CB 1.346 14 residues pruned to eliminate duplicates Z: 9 10.610 1.844 0.266 0.833 0.875 0.250 N 1.378 9 residues pruned to eliminate duplicates Z: 9 9.209 1.848 0.422 0.710 0.750 0.500 CB 1.366 9 residues pruned to eliminate duplicates Z: 10 10.362 2.033 0.187 0.604 0.889 0.667 CB 1.459 10 residues pruned to eliminate duplicates Z: 7 12.104 1.939 0.791 0.481 1.000 0.500 CB 1.451 Z: 9 7.968 1.818 0.109 0.694 0.875 0.375 N 1.337 16 residues pruned to eliminate duplicates Z: 7 6.401 1.813 0.415 0.385 0.833 0.167 N 1.383 7 residues pruned to eliminate duplicates Z: 12 4.633 1.665 0.074 0.380 0.818 0.364 CB 1.085 Z: 9 8.662 1.718 0.164 0.707 1.000 0.500 CB 1.268 Z: 8 13.093 1.687 0.829 0.789 1.000 0.429 N 1.245 17 residues pruned to eliminate duplicates Z: 10 8.594 1.845 0.802 0.708 0.889 0.667 CB 0.803 10 residues pruned to eliminate duplicates Z: 11 7.296 1.902 0.436 0.493 0.700 0.400 N 1.215 Z: 10 9.451 1.851 0.651 0.626 0.778 0.444 N 1.177 11 residues pruned to eliminate duplicates Z: 9 8.430 1.880 0.421 0.683 0.875 0.625 N 1.078 10 residues pruned to eliminate duplicates Z: 9 7.519 1.813 0.527 0.663 0.750 0.750 N 1.101 9 residues pruned to eliminate duplicates Z: 6 5.168 2.020 0.388 0.510 0.600 0.400 CB 1.360 6 residues pruned to eliminate duplicates Z: 12 6.931 1.670 0.433 0.388 0.818 0.273 CB 1.202 12 residues pruned to eliminate duplicates Z: 8 3.747 1.664 0.107 0.539 0.714 0.429 CB 1.036 8 residues pruned to eliminate duplicates Z: 8 4.479 1.516 0.394 0.507 0.714 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 7 4.901 1.552 0.292 0.655 0.833 0.500 N 1.037 7 residues pruned to eliminate duplicates Z: 9 4.573 1.615 0.357 0.342 0.875 0.250 N 1.001 9 residues pruned to eliminate duplicates Z: 12 8.436 1.759 0.385 0.542 0.727 0.364 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 7.414 1.751 0.387 0.569 0.778 0.556 CB 1.223 11 residues pruned to eliminate duplicates Z: 15 10.182 1.640 0.226 0.719 0.929 0.500 CB 1.195 13 residues pruned to eliminate duplicates Z: 11 7.631 1.503 0.460 0.653 0.900 0.700 CB 1.059 10 residues pruned to eliminate duplicates Z: 15 9.604 1.565 0.309 0.718 0.786 0.571 N 1.310 15 residues pruned to eliminate duplicates Z: 16 7.285 1.598 0.512 0.427 0.800 0.400 N 1.050 16 residues pruned to eliminate duplicates Z: 11 5.994 1.600 0.415 0.371 0.800 0.200 N 1.202 Z: 9 5.354 1.503 0.096 0.740 0.875 0.500 N 1.060 9 residues pruned to eliminate duplicates Z: 7 4.015 1.834 0.077 0.481 0.667 0.167 CB 1.269 7 residues pruned to eliminate duplicates Z: 8 7.730 1.681 0.579 0.690 0.714 0.429 N 1.295 11 residues pruned to eliminate duplicates Z: 7 5.097 1.438 0.409 0.832 0.833 0.667 CB 0.925 5 residues pruned to eliminate duplicates Z: 7 7.384 1.473 0.601 0.828 0.833 0.500 N 1.155 7 residues pruned to eliminate duplicates Z: 6 2.159 1.506 0.373 0.299 0.800 0.400 CB 0.730 6 1.852 1.604 -0.036 0.243 0.600 0.400 N 1.202 ? Z: 7 4.050 1.511 0.451 0.215 0.833 0.333 CB 1.267 9 residues pruned to eliminate duplicates Z: 6 5.999 1.901 0.520 0.420 0.800 0.600 CB 1.261 Z: 6 3.076 1.748 0.217 0.436 0.600 0.400 CB 1.152 Z: 8 7.883 1.535 0.660 0.541 0.857 0.429 N 1.311 Z: 10 11.075 1.953 0.396 0.609 0.889 0.444 CB 1.373 8 residues pruned to eliminate duplicates Z: 11 10.977 1.723 0.405 0.707 1.000 0.500 CB 1.188 12 residues pruned to eliminate duplicates Z: 11 17.271 1.990 0.420 0.864 1.000 0.700 CB 1.417 11 residues pruned to eliminate duplicates Z: 13 14.181 1.933 0.729 0.667 0.833 0.583 CB 1.260 13 residues pruned to eliminate duplicates Z: 31 11.378 1.931 0.338 0.362 0.700 0.333 N 1.333 49 residues pruned to eliminate duplicates Z: 10 16.935 2.059 0.525 0.846 0.889 0.778 CB 1.503 10 residues pruned to eliminate duplicates Z: 14 15.151 2.155 0.503 0.640 0.769 0.308 N 1.479 14 residues pruned to eliminate duplicates Z: 8 12.509 2.291 0.239 0.647 0.857 0.571 N 1.694 8 residues pruned to eliminate duplicates Z: 14 15.431 2.160 0.438 0.668 0.769 0.308 N 1.533 14 residues pruned to eliminate duplicates Z: 9 13.130 2.177 0.423 0.686 0.875 0.625 N 1.444 9 residues pruned to eliminate duplicates Z: 6 5.812 1.515 0.510 0.516 1.000 0.800 CB 1.119 Z: 7 6.999 1.899 0.324 0.835 0.667 0.500 CB 1.277 8 residues pruned to eliminate duplicates Z: 7 5.016 1.923 0.026 0.698 0.667 0.500 CB 1.300 7 residues pruned to eliminate duplicates Z: 11 4.832 1.759 0.317 0.562 0.600 0.500 CB 1.035 11 residues pruned to eliminate duplicates Z: 8 5.528 1.521 0.511 0.728 0.714 0.571 N 1.037 8 residues pruned to eliminate duplicates Z: 13 4.842 1.721 0.305 0.587 0.500 0.333 CB 1.145 9 residues pruned to eliminate duplicates Z: 8 5.656 1.828 0.374 0.658 0.714 0.429 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 2.963 2.027 0.567 0.275 0.833 0.333 CB 0.589 7 residues pruned to eliminate duplicates Z: 7 7.451 2.011 0.267 0.575 1.000 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 6 11.697 2.134 0.334 0.860 1.000 1.000 CB 1.351 6 residues pruned to eliminate duplicates Z: 6 4.670 1.786 0.648 0.454 0.800 0.400 CB 0.930 6 residues pruned to eliminate duplicates Z: 8 7.334 1.912 0.843 0.392 0.857 0.429 CB 1.029 6 residues pruned to eliminate duplicates Z: 6 6.978 2.046 0.462 0.675 1.000 0.800 CB 0.888 8 residues pruned to eliminate duplicates 363 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 8 E: 9 F: 11 G: 7 H: 6 I: 6 J: 9 K: 7 L: 10 M: 19 N: 8 O: 8 P: 6 Q: 10 R: 7 S: 15 T: 10 U: 11 V: 8 W: 10 X: 12 Y: 6 Z: 13 Z: 8 Z: 12 Z: 12 Z: 10 Z: 16 Z: 10 Z: 32 Z: 8 Z: 19 CC for partial structure against native data = 12.79 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.498, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.721 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.589, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.587, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4264 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 877 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.799 1.918 -0.180 0.712 0.875 0.750 CB 1.229 B: 11 11.409 2.074 0.312 0.802 0.800 0.700 CB 1.274 C: 11 21.869 2.206 0.441 0.888 0.900 0.800 CB 1.741 11 residues pruned to eliminate duplicates D: 11 7.536 1.923 0.227 0.509 0.800 0.400 CB 1.251 E: 7 10.942 2.121 0.078 0.848 1.000 0.833 CB 1.450 F: 11 16.366 2.241 0.323 0.837 0.800 0.700 CB 1.631 11 residues pruned to eliminate duplicates G: 8 5.780 1.868 0.215 0.699 0.714 0.714 CB 1.124 8 residues pruned to eliminate duplicates H: 10 9.798 1.729 0.561 0.729 0.889 0.556 CB 1.108 9 residues pruned to eliminate duplicates I: 7 5.642 1.690 0.438 0.396 0.833 0.667 CB 1.269 J: 14 7.825 1.901 0.361 0.339 0.846 0.615 CB 1.181 11 residues pruned to eliminate duplicates K: 11 7.531 1.844 0.307 0.337 0.800 0.500 CB 1.475 L: 8 10.309 2.079 0.390 0.784 0.857 0.429 CB 1.226 M: 7 5.913 1.787 0.069 0.542 0.833 0.833 C 1.455 N: 13 19.306 1.837 0.616 0.779 1.000 0.667 CB 1.468 11 residues pruned to eliminate duplicates O: 6 2.724 1.726 0.234 0.489 0.600 0.600 CB 0.964 P: 9 14.499 1.891 0.289 0.764 1.000 0.750 N 1.664 Q: 10 5.609 1.901 0.128 0.620 0.556 0.556 CB 1.401 10 residues pruned to eliminate duplicates R: 7 3.222 1.838 0.942 0.513 0.500 0.333 CB 0.728 S: 6 5.148 1.644 0.462 0.432 0.800 0.400 C 1.284 T: 7 5.179 1.882 0.120 0.351 1.000 0.500 CB 1.179 7 residues pruned to eliminate duplicates U: 8 12.898 2.251 0.255 0.751 0.857 0.714 CB 1.609 8 residues pruned to eliminate duplicates V: 9 10.755 1.947 0.264 0.789 0.875 0.750 CB 1.371 W: 10 7.285 1.770 0.625 0.478 0.778 0.222 CB 1.110 X: 8 10.308 2.178 0.348 0.778 1.000 0.714 CB 1.039 Y: 7 7.504 1.884 0.364 0.508 0.833 0.500 CB 1.419 Z: 6 5.180 1.918 0.179 0.779 1.000 0.800 CB 0.801 5 residues pruned to eliminate duplicates Z: 7 5.755 1.550 0.170 0.678 1.000 0.667 CB 1.101 Z: 8 6.110 1.913 0.231 0.301 0.857 0.571 CB 1.429 Z: 6 3.791 1.736 0.336 0.440 0.800 0.400 CB 0.972 Z: 7 3.026 1.826 0.015 0.605 0.667 0.500 CB 0.905 Z: 14 8.786 1.804 0.669 0.280 0.769 0.385 CB 1.349 Z: 7 10.142 1.701 0.361 0.814 1.000 0.667 CA 1.361 Z: 15 6.737 1.747 0.572 0.281 0.714 0.286 CB 1.175 Z: 7 10.538 2.165 0.555 0.879 1.000 0.833 CB 0.927 Z: 7 6.885 1.479 0.357 0.692 1.000 0.667 CB 1.175 Z: 11 5.636 1.330 0.834 0.466 0.800 0.400 CB 0.946 Z: 12 6.228 1.977 0.051 0.381 0.818 0.455 CB 1.254 12 residues pruned to eliminate duplicates Z: 9 7.039 1.935 0.486 0.356 0.750 0.500 CB 1.348 7 residues pruned to eliminate duplicates Z: 7 8.354 1.895 0.482 0.463 0.833 0.500 N 1.513 Z: 6 6.049 2.234 0.204 0.821 1.000 0.800 CB 0.761 6 residues pruned to eliminate duplicates 6 1.713 1.296 -0.171 0.691 0.800 0.800 O 0.748 ? Z: 7 4.613 1.557 0.952 0.253 0.833 0.500 CB 0.988 Z: 12 5.775 1.677 0.369 0.759 0.909 0.727 CB 0.663 Z: 11 22.431 2.274 0.567 0.865 0.900 0.500 CB 1.621 13 residues pruned to eliminate duplicates Z: 9 6.817 2.022 0.179 0.772 0.750 0.625 CB 1.060 9 residues pruned to eliminate duplicates Z: 8 4.271 1.769 0.525 0.723 0.714 0.714 CB 0.685 Z: 7 11.034 2.065 0.295 0.784 1.000 0.833 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 6.381 2.208 0.340 0.835 1.000 1.000 CB 0.659 7 residues pruned to eliminate duplicates Z: 6 7.524 1.846 0.283 0.828 1.000 0.800 CB 1.069 6 residues pruned to eliminate duplicates Z: 12 11.381 1.958 0.328 0.798 1.000 0.909 CB 1.017 Z: 7 2.172 1.772 0.202 0.316 0.500 0.333 CB 1.020 6 residues pruned to eliminate duplicates Z: 7 3.824 2.012 0.688 0.832 0.667 0.500 CB 0.517 7 residues pruned to eliminate duplicates Z: 6 5.679 1.880 0.432 0.474 1.000 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 6 2.638 1.516 0.960 0.294 0.600 0.400 CB 0.833 Z: 16 5.582 1.835 0.185 0.291 0.733 0.333 CB 1.144 Z: 8 12.198 1.745 0.763 0.765 0.857 0.429 CB 1.382 Z: 8 5.040 1.863 0.221 0.446 1.000 0.714 CB 0.885 8 residues pruned to eliminate duplicates Z: 7 9.465 2.096 -0.011 0.834 1.000 1.000 CB 1.398 7 residues pruned to eliminate duplicates Z: 7 4.102 1.504 0.734 0.338 0.667 0.333 N 1.150 Z: 13 20.607 2.152 0.484 0.810 0.917 0.750 CB 1.550 11 residues pruned to eliminate duplicates Z: 10 5.167 1.591 0.306 0.652 0.889 0.556 CB 0.809 Z: 10 12.353 1.944 0.295 0.765 0.889 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 11 10.557 1.953 0.448 0.802 1.000 0.700 CB 0.907 11 residues pruned to eliminate duplicates Z: 13 6.685 1.914 0.389 0.381 0.667 0.250 CB 1.236 13 residues pruned to eliminate duplicates Z: 7 3.998 1.516 0.584 0.712 0.667 0.667 CB 0.842 Z: 8 3.164 1.603 0.361 0.277 0.571 0.286 CB 1.234 Z: 6 2.432 1.225 0.863 0.288 0.600 0.400 N 1.008 Z: 6 7.669 1.712 0.168 0.593 1.000 1.000 CB 1.570 Z: 8 9.407 2.000 0.279 0.752 0.857 0.714 CB 1.295 8 residues pruned to eliminate duplicates Z: 8 6.209 1.785 0.306 0.487 0.714 0.286 N 1.427 8 residues pruned to eliminate duplicates Z: 9 8.856 1.839 0.787 0.755 1.000 0.625 CB 0.759 8 residues pruned to eliminate duplicates Z: 9 4.062 1.714 0.181 0.445 0.625 0.375 CB 1.202 Z: 6 2.770 1.399 0.720 0.346 0.600 0.600 N 1.014 Z: 10 8.893 2.070 0.385 0.737 0.889 0.667 CB 0.940 8 residues pruned to eliminate duplicates Z: 6 5.062 1.431 0.594 0.514 1.000 0.600 N 0.979 Z: 11 5.901 1.740 0.253 0.627 0.800 0.600 CB 0.949 11 residues pruned to eliminate duplicates Z: 7 4.867 1.458 0.597 0.412 0.833 0.667 CB 1.123 Z: 7 3.970 1.536 0.344 0.395 0.667 0.500 CB 1.315 8 residues pruned to eliminate duplicates Z: 8 13.356 1.945 0.870 0.787 0.857 0.714 N 1.259 9 residues pruned to eliminate duplicates Z: 7 6.121 1.813 0.572 0.359 0.667 0.000 O 1.532 Z: 8 4.365 1.741 0.110 0.345 0.714 0.286 O 1.414 Z: 8 2.399 1.681 1.043 0.146 0.429 0.429 CB 0.954 Z: 20 11.619 1.797 0.441 0.447 0.842 0.368 N 1.291 14 residues pruned to eliminate duplicates Z: 10 6.514 1.794 0.244 0.807 0.889 0.889 CB 0.838 10 residues pruned to eliminate duplicates Z: 6 5.680 1.832 0.144 0.523 0.800 0.600 CB 1.481 6 residues pruned to eliminate duplicates Z: 7 4.495 1.450 0.387 0.399 0.833 0.667 O 1.217 7 residues pruned to eliminate duplicates Z: 7 3.767 1.782 0.386 0.137 0.833 0.500 CB 1.173 Z: 8 9.812 1.996 0.266 0.666 0.857 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 6 2.058 1.297 0.402 0.404 0.800 0.400 CB 0.700 Z: 6 3.367 1.545 0.530 0.546 0.600 0.600 CB 1.015 Z: 8 5.155 1.291 0.501 0.591 1.000 0.571 CB 0.921 Z: 9 5.133 1.350 0.443 0.537 0.750 0.500 O 1.198 Z: 9 16.532 1.985 0.588 0.710 1.000 0.625 CB 1.533 Z: 7 9.627 1.864 0.661 0.688 0.833 0.333 CB 1.282 7 residues pruned to eliminate duplicates Z: 9 3.392 1.463 0.769 0.180 0.625 0.375 CB 1.091 Z: 11 8.427 2.041 0.343 0.474 0.800 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 13 17.404 2.139 0.414 0.761 0.833 0.667 CB 1.582 13 residues pruned to eliminate duplicates Z: 11 6.471 1.891 0.502 0.249 0.800 0.400 N 1.202 11 residues pruned to eliminate duplicates Z: 7 5.530 1.815 0.434 0.587 1.000 0.667 N 0.797 7 residues pruned to eliminate duplicates Z: 6 9.279 2.039 0.354 0.816 0.800 0.800 CB 1.428 6 residues pruned to eliminate duplicates 7 1.564 1.993 0.337 0.083 0.500 0.333 CB 0.822 ? Z: 15 7.765 1.605 0.706 0.323 0.714 0.357 CB 1.290 8 residues pruned to eliminate duplicates Z: 7 9.881 2.150 0.289 0.426 0.833 0.667 CB 1.886 6 residues pruned to eliminate duplicates Z: 7 9.764 1.761 0.854 0.817 1.000 0.833 CB 0.927 Z: 7 4.282 1.899 0.374 0.457 0.667 0.500 CB 1.050 Z: 13 4.371 1.491 0.788 0.220 0.583 0.333 CB 1.127 Z: 9 3.063 1.518 0.518 0.184 0.625 0.375 CB 1.099 Z: 7 2.410 1.392 0.428 0.309 0.833 0.333 CB 0.734 Z: 6 4.821 1.761 0.427 0.265 0.800 0.200 CB 1.401 5 residues pruned to eliminate duplicates Z: 6 4.179 1.959 -0.060 0.721 0.800 0.800 CB 1.039 Z: 6 2.947 1.401 0.409 0.325 0.800 0.400 O 1.012 Z: 6 3.388 1.906 -0.005 0.780 1.000 0.600 CB 0.624 6 residues pruned to eliminate duplicates Z: 8 3.533 1.696 0.330 0.213 0.714 0.429 CB 1.163 Z: 6 4.226 1.632 -0.057 0.530 1.000 0.600 O 1.192 Z: 13 4.425 1.293 0.431 0.409 0.833 0.583 CB 0.912 Z: 6 2.625 1.461 0.723 0.300 0.600 0.400 CB 0.972 Z: 6 2.357 1.631 0.312 0.151 0.800 0.400 CB 0.945 Z: 7 3.903 1.410 0.365 0.324 0.833 0.667 O 1.205 6 residues pruned to eliminate duplicates Z: 7 4.332 1.767 0.276 0.499 1.000 0.833 CB 0.785 Z: 12 10.239 1.827 0.670 0.415 0.818 0.545 CB 1.352 14 residues pruned to eliminate duplicates Z: 8 6.828 1.921 0.521 0.504 0.857 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 6 4.782 1.598 0.065 0.839 1.000 0.800 CB 0.939 Z: 6 9.888 1.849 1.234 0.691 0.800 0.400 CB 1.123 6 residues pruned to eliminate duplicates Z: 7 6.354 1.411 0.897 0.511 0.833 0.667 CA 1.150 Z: 6 3.582 1.128 0.924 0.413 0.800 0.600 O 1.010 Z: 14 5.131 1.568 0.882 0.161 0.615 0.231 CB 1.185 Z: 8 3.854 1.720 0.054 0.832 0.857 0.857 CB 0.704 Z: 10 5.042 1.348 0.415 0.493 0.889 0.444 CA 0.998 Z: 10 3.313 1.838 0.299 0.401 0.556 0.222 CB 0.924 10 residues pruned to eliminate duplicates Z: 12 4.975 1.500 0.681 0.366 0.727 0.455 N 0.945 Z: 7 6.792 1.751 0.458 0.750 0.833 0.667 CB 1.042 Z: 10 5.047 1.612 0.500 0.166 0.778 0.333 N 1.344 Z: 11 3.190 1.534 0.277 0.163 0.700 0.500 CB 1.110 Z: 11 4.643 1.522 0.698 0.164 0.700 0.100 CB 1.222 Z: 12 11.584 1.775 0.604 0.537 0.909 0.636 N 1.301 10 residues pruned to eliminate duplicates Z: 7 2.336 1.591 0.886 0.258 0.500 0.333 CB 0.838 Z: 8 2.943 1.513 0.281 0.276 0.714 0.286 CB 1.035 Z: 10 7.107 1.902 0.492 0.502 0.889 0.444 CB 0.937 10 residues pruned to eliminate duplicates Z: 6 3.512 1.770 0.182 0.844 1.000 0.600 CB 0.558 Z: 8 5.202 1.616 0.416 0.432 1.000 0.286 CB 0.921 Z: 6 2.579 1.201 0.103 0.669 1.000 0.800 O 0.745 Z: 7 7.998 2.004 0.638 0.467 0.833 0.667 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 2.807 1.491 0.415 0.573 0.800 0.400 CB 0.693 Z: 7 7.343 1.717 0.484 0.848 0.833 0.333 CB 1.047 7 residues pruned to eliminate duplicates Z: 7 9.048 1.880 0.342 0.797 0.833 0.500 CB 1.355 5 residues pruned to eliminate duplicates Z: 8 2.993 1.751 0.031 0.319 0.714 0.571 CB 1.071 8 residues pruned to eliminate duplicates Z: 8 15.219 2.122 0.342 0.806 1.000 0.571 CB 1.547 Z: 8 3.065 1.622 0.206 0.320 0.571 0.429 N 1.264 Z: 6 2.092 1.822 0.480 0.142 0.400 0.200 CB 1.352 Z: 7 5.639 1.811 0.248 0.622 0.833 0.667 CB 1.090 Z: 7 2.684 1.782 0.376 0.156 0.500 0.167 CB 1.363 Z: 7 3.227 1.710 0.670 0.352 0.667 0.333 CB 0.813 Z: 7 3.211 1.465 0.288 0.544 0.833 0.333 CB 0.799 Z: 7 3.201 1.456 0.384 0.396 0.667 0.500 N 1.087 7 residues pruned to eliminate duplicates Z: 6 3.424 1.145 0.611 0.586 0.800 0.400 O 0.956 Z: 6 5.348 1.230 0.924 0.493 1.000 0.800 CB 1.017 Z: 8 2.938 1.740 0.293 0.341 0.714 0.429 O 0.821 8 residues pruned to eliminate duplicates Z: 6 3.663 1.736 0.852 0.525 1.000 0.400 CB 0.497 Z: 9 2.580 1.853 0.092 0.545 0.500 0.250 CB 0.862 9 residues pruned to eliminate duplicates Z: 9 3.337 1.596 0.457 0.278 0.625 0.500 CB 1.044 Z: 11 7.262 1.762 0.534 0.477 0.900 0.500 CB 0.967 8 residues pruned to eliminate duplicates Z: 9 5.945 1.982 0.569 0.244 0.750 0.375 N 1.212 9 residues pruned to eliminate duplicates Z: 9 6.044 1.757 0.208 0.548 0.750 0.375 CB 1.280 8 1.655 1.306 0.411 0.210 0.857 0.857 CB 0.558 ? Z: 13 5.356 1.438 0.242 0.735 0.833 0.583 CB 0.841 6 1.693 1.237 -0.072 0.312 0.800 0.400 CB 1.016 ? Z: 7 2.503 1.354 0.938 0.354 0.833 0.500 CB 0.547 Z: 7 2.499 1.523 0.175 0.247 0.833 0.667 N 0.916 Z: 10 2.427 1.529 0.393 0.312 0.667 0.444 CB 0.702 8 residues pruned to eliminate duplicates Z: 7 4.499 1.498 0.421 0.408 0.833 0.667 CB 1.141 Z: 7 3.195 1.618 0.151 0.376 1.000 0.167 CB 0.799 Z: 6 4.206 1.729 0.562 0.675 0.800 0.400 CB 0.741 5 residues pruned to eliminate duplicates 6 1.407 1.325 0.777 0.414 0.400 0.400 CB 0.731 ? Z: 13 7.095 1.820 0.409 0.260 0.833 0.250 CB 1.260 13 residues pruned to eliminate duplicates Z: 8 8.507 1.822 0.271 0.608 0.857 0.714 CB 1.462 9 residues pruned to eliminate duplicates Z: 14 4.900 1.546 0.574 0.223 0.692 0.308 CB 1.115 Z: 11 3.270 1.747 0.453 0.203 0.600 0.400 CB 0.965 6 1.680 1.212 -0.066 0.387 0.800 0.400 N 0.936 ? Z: 8 4.632 1.465 0.219 0.623 0.857 0.429 N 1.018 Z: 7 4.796 1.535 0.789 0.321 0.667 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 8 2.851 1.644 0.135 0.397 0.714 0.714 CB 0.902 Z: 8 4.215 1.682 0.494 0.415 0.714 0.429 CB 0.970 19 residues pruned to eliminate duplicates Z: 7 2.187 1.238 0.919 0.243 0.667 0.500 N 0.759 Z: 7 5.094 1.841 0.467 0.248 0.833 0.333 CB 1.236 Z: 7 2.073 1.326 0.791 0.262 0.833 0.667 CB 0.561 Z: 8 3.004 1.062 0.297 0.702 1.000 0.571 CB 0.686 Z: 6 3.667 1.413 0.530 0.591 0.800 0.400 CB 0.869 Z: 11 6.382 1.841 0.213 0.432 0.700 0.400 N 1.385 6 residues pruned to eliminate duplicates Z: 14 8.644 1.669 0.301 0.841 1.000 0.923 CB 0.824 14 residues pruned to eliminate duplicates Z: 7 2.843 1.512 0.261 0.523 0.667 0.333 CB 0.893 Z: 12 3.246 1.634 0.532 0.178 0.636 0.273 N 0.906 Z: 8 2.802 1.325 0.675 0.305 0.571 0.286 O 1.038 Z: 8 2.517 1.393 0.366 0.213 0.571 0.286 N 1.227 Z: 6 2.009 1.454 0.264 0.210 0.600 0.200 N 1.148 Z: 7 2.622 1.454 0.503 0.339 0.833 0.500 CB 0.700 Z: 8 6.688 1.826 0.515 0.619 0.714 0.571 CB 1.143 8 residues pruned to eliminate duplicates Z: 8 4.182 1.814 0.279 0.699 0.714 0.429 CB 0.796 8 residues pruned to eliminate duplicates Z: 11 5.230 1.513 0.306 0.315 0.800 0.500 CB 1.284 Z: 6 2.457 1.227 0.271 0.308 1.000 0.400 N 0.872 6 1.967 1.189 0.370 0.298 0.800 0.600 N 0.845 ? Z: 9 9.524 1.770 0.723 0.748 0.875 0.500 CB 1.011 9 1.936 1.242 0.679 0.375 0.625 0.250 N 0.600 ? 6 1.535 1.336 0.044 0.299 0.800 0.400 N 0.770 ? Z: 9 2.317 1.246 0.281 0.261 0.750 0.375 N 0.899 Z: 8 4.948 1.226 0.438 0.716 1.000 0.714 O 0.872 Using tripeptides from previous cycle as seeds Z: 8 3.081 1.684 0.623 0.233 0.571 0.000 CB 1.016 Z: 6 6.994 1.801 0.207 0.724 1.000 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 8.276 1.691 0.282 0.725 1.000 0.833 CB 1.272 6 residues pruned to eliminate duplicates Z: 7 7.864 1.611 0.426 0.847 1.000 0.833 N 1.038 7 residues pruned to eliminate duplicates Z: 7 3.199 1.472 0.266 0.311 1.000 0.500 CB 0.864 7 residues pruned to eliminate duplicates Z: 7 3.825 1.627 0.039 0.467 0.833 0.333 CB 1.146 5 residues pruned to eliminate duplicates 6 1.297 1.455 0.230 0.214 0.600 0.000 N 0.756 ? Z: 6 3.921 1.358 0.631 0.627 1.000 0.600 N 0.702 Z: 9 6.722 1.415 0.488 0.662 0.875 0.625 N 1.110 6 residues pruned to eliminate duplicates Z: 15 6.483 1.771 0.257 0.246 0.786 0.214 N 1.328 8 residues pruned to eliminate duplicates Z: 10 6.656 1.497 0.524 0.564 0.889 0.333 CB 1.028 9 residues pruned to eliminate duplicates 7 1.874 1.662 0.112 0.307 0.500 0.167 CB 1.026 ? Z: 6 3.141 1.501 0.050 0.308 1.000 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 7 4.701 1.694 0.229 0.374 1.000 0.500 N 1.055 Z: 6 2.989 1.406 0.391 0.470 0.600 0.000 CB 1.174 Z: 6 5.848 1.600 0.074 0.742 1.000 0.600 CB 1.226 Z: 9 6.110 1.481 0.381 0.501 0.875 0.500 CB 1.206 6 residues pruned to eliminate duplicates Z: 7 5.630 1.580 0.209 0.694 0.833 0.667 CB 1.209 9 residues pruned to eliminate duplicates Z: 7 6.853 1.387 0.397 0.779 1.000 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 9 7.767 1.836 0.330 0.470 0.875 0.375 CB 1.325 Z: 6 2.599 1.838 0.208 0.329 0.800 0.400 CB 0.790 6 residues pruned to eliminate duplicates Z: 11 6.943 1.796 0.400 0.350 0.800 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 8.119 1.540 0.530 0.736 1.000 0.750 CB 0.986 11 residues pruned to eliminate duplicates Z: 7 10.093 1.633 0.760 0.833 0.833 0.667 N 1.291 7 residues pruned to eliminate duplicates Z: 8 8.764 1.515 0.437 0.823 1.000 0.571 N 1.150 10 residues pruned to eliminate duplicates Z: 7 5.688 1.573 0.537 0.573 0.833 0.667 CA 1.075 7 residues pruned to eliminate duplicates Z: 6 3.711 1.667 0.521 0.435 0.600 0.600 N 1.166 6 residues pruned to eliminate duplicates Z: 11 5.054 1.520 0.325 0.463 0.700 0.500 N 1.177 Z: 8 6.151 1.539 0.459 0.594 0.857 0.571 N 1.105 10 residues pruned to eliminate duplicates Z: 7 12.802 2.300 0.617 0.869 1.000 0.833 CB 1.026 7 residues pruned to eliminate duplicates Z: 6 9.794 2.333 0.540 0.824 1.000 1.000 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 8.314 2.308 0.457 0.846 1.000 0.667 CB 0.750 7 residues pruned to eliminate duplicates Z: 13 7.897 2.146 0.340 0.499 0.833 0.500 CB 0.951 13 residues pruned to eliminate duplicates Z: 9 8.721 2.239 0.336 0.655 0.875 0.625 CB 1.020 9 residues pruned to eliminate duplicates Z: 10 9.337 2.234 0.473 0.655 0.889 0.556 CB 0.921 10 residues pruned to eliminate duplicates Z: 9 8.884 2.173 0.587 0.610 0.875 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 9 9.215 2.217 0.631 0.602 0.875 0.625 CB 0.934 9 residues pruned to eliminate duplicates Z: 9 9.563 2.250 0.522 0.593 0.875 0.625 CB 1.032 9 residues pruned to eliminate duplicates Z: 17 9.285 2.148 0.393 0.507 0.812 0.500 CB 0.948 20 residues pruned to eliminate duplicates Z: 6 3.734 1.559 0.555 0.546 1.000 0.400 CB 0.659 Z: 6 5.654 1.744 0.339 0.482 0.800 0.800 CB 1.378 6 residues pruned to eliminate duplicates Z: 12 9.507 2.034 0.477 0.452 0.727 0.545 CB 1.378 18 residues pruned to eliminate duplicates Z: 10 11.287 2.099 0.483 0.477 0.889 0.556 CB 1.391 22 residues pruned to eliminate duplicates Z: 7 6.416 1.549 0.646 0.394 1.000 0.333 N 1.149 Z: 7 11.620 2.142 0.161 0.781 1.000 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 7 14.125 2.123 0.359 0.826 1.000 1.000 CB 1.507 7 residues pruned to eliminate duplicates Z: 6 10.390 2.173 0.108 0.841 1.000 1.000 CB 1.439 6 residues pruned to eliminate duplicates Z: 8 9.577 2.040 0.075 0.628 1.000 0.714 CB 1.464 8 residues pruned to eliminate duplicates Z: 9 4.925 1.823 0.252 0.499 0.875 0.750 CB 0.873 9 residues pruned to eliminate duplicates Z: 10 10.017 1.802 0.240 0.628 0.889 0.778 CB 1.490 8 residues pruned to eliminate duplicates Z: 6 3.811 1.617 1.058 0.365 0.600 0.200 CB 0.986 Z: 6 4.723 1.675 0.642 0.523 0.600 0.200 N 1.252 6 residues pruned to eliminate duplicates Z: 11 9.152 1.975 0.200 0.764 0.900 0.500 CB 1.074 11 residues pruned to eliminate duplicates Z: 7 4.847 1.829 0.117 0.601 0.833 0.500 N 1.056 6 residues pruned to eliminate duplicates Z: 9 13.864 2.000 0.511 0.678 1.000 0.500 CB 1.376 10 residues pruned to eliminate duplicates Z: 10 9.999 1.983 0.290 0.635 0.889 0.222 CB 1.291 10 residues pruned to eliminate duplicates Z: 6 8.606 2.096 0.424 0.528 1.000 0.400 CB 1.254 6 residues pruned to eliminate duplicates Z: 12 11.204 1.756 0.519 0.476 0.909 0.273 CB 1.426 9 residues pruned to eliminate duplicates Z: 6 8.709 2.129 0.521 0.750 0.800 0.800 CB 1.203 8 residues pruned to eliminate duplicates Z: 7 5.448 1.573 0.716 0.445 0.833 0.333 CB 1.047 Z: 6 9.216 1.611 0.483 0.829 1.000 0.800 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 7.310 1.357 0.476 0.843 1.000 0.571 CB 1.027 7 residues pruned to eliminate duplicates Z: 7 7.905 1.701 0.413 0.558 0.833 0.167 CA 1.524 Z: 9 5.778 1.776 0.689 0.601 0.875 0.250 CB 0.707 7 residues pruned to eliminate duplicates Z: 9 6.360 1.777 0.512 0.578 0.875 0.250 CB 0.888 9 residues pruned to eliminate duplicates Z: 8 2.966 1.804 0.197 0.327 0.571 0.143 CB 1.099 8 residues pruned to eliminate duplicates Z: 9 5.900 1.788 0.188 0.395 0.875 0.375 CB 1.254 9 residues pruned to eliminate duplicates Z: 13 4.105 1.604 0.179 0.282 0.667 0.250 CB 1.202 12 residues pruned to eliminate duplicates Z: 7 3.589 1.495 0.213 0.545 0.833 0.167 CB 0.928 Z: 6 2.443 1.591 0.149 0.472 0.800 0.400 CB 0.768 6 residues pruned to eliminate duplicates Z: 6 2.692 1.428 0.454 0.232 0.800 0.200 CB 0.990 6 residues pruned to eliminate duplicates Z: 18 5.546 1.564 0.655 0.250 0.529 0.176 N 1.309 8 residues pruned to eliminate duplicates Z: 6 6.374 2.084 0.041 0.683 1.000 0.800 CB 1.111 4 residues pruned to eliminate duplicates Z: 10 10.545 2.071 0.153 0.790 0.889 0.556 CB 1.284 11 residues pruned to eliminate duplicates Z: 10 9.938 2.014 0.346 0.747 0.778 0.556 CB 1.260 10 residues pruned to eliminate duplicates Z: 12 6.851 1.919 0.348 0.493 0.727 0.455 CB 1.105 12 residues pruned to eliminate duplicates Z: 9 10.463 2.257 0.375 0.585 0.750 0.500 CB 1.465 9 residues pruned to eliminate duplicates Z: 10 9.832 2.180 0.444 0.660 0.778 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 9 13.847 2.250 0.227 0.801 1.000 0.625 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 12.018 2.163 0.217 0.802 1.000 0.625 CB 1.240 9 residues pruned to eliminate duplicates Z: 7 5.550 1.739 0.161 0.578 0.833 0.333 N 1.249 Z: 8 5.257 1.621 -0.071 0.627 1.000 0.429 N 1.170 8 residues pruned to eliminate duplicates Z: 10 5.912 1.634 0.298 0.591 0.778 0.667 O 1.094 7 residues pruned to eliminate duplicates Z: 8 7.003 1.576 0.572 0.654 0.857 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 5.286 1.704 0.133 0.639 0.800 0.800 CB 1.344 6 residues pruned to eliminate duplicates Z: 7 7.843 1.846 0.756 0.627 0.833 0.167 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 11.194 1.869 0.421 0.837 1.000 0.714 CB 1.192 9 residues pruned to eliminate duplicates Z: 9 8.790 1.809 0.541 0.678 0.875 0.500 CB 1.082 10 residues pruned to eliminate duplicates Z: 10 7.725 1.687 0.353 0.708 0.889 0.667 CB 1.051 10 residues pruned to eliminate duplicates Z: 6 2.549 1.660 -0.009 0.552 0.800 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 11 9.077 1.979 0.475 0.269 0.800 0.500 CB 1.597 11 residues pruned to eliminate duplicates Z: 6 4.630 1.914 0.584 0.468 0.600 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 12 6.752 1.863 0.303 0.310 0.818 0.455 N 1.266 12 residues pruned to eliminate duplicates Z: 11 7.955 2.026 0.387 0.266 0.800 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 11 9.938 1.982 0.529 0.371 0.800 0.400 N 1.487 11 residues pruned to eliminate duplicates Z: 10 8.731 1.981 0.423 0.437 0.778 0.333 N 1.416 10 residues pruned to eliminate duplicates Z: 6 5.442 2.093 0.336 0.462 0.600 0.600 N 1.508 6 residues pruned to eliminate duplicates Z: 9 5.995 1.545 0.758 0.597 0.625 0.125 N 1.138 Z: 11 7.172 1.749 0.386 0.584 0.700 0.400 CB 1.232 21 residues pruned to eliminate duplicates Z: 11 7.821 1.725 0.446 0.620 1.000 0.400 CB 0.885 11 residues pruned to eliminate duplicates Z: 8 8.710 1.866 0.291 0.616 0.857 0.429 CB 1.428 8 residues pruned to eliminate duplicates Z: 13 9.897 1.901 0.237 0.637 0.917 0.583 CB 1.166 12 residues pruned to eliminate duplicates Z: 12 7.842 1.784 0.209 0.771 1.000 0.909 CB 0.863 12 residues pruned to eliminate duplicates Z: 12 5.922 1.862 0.426 0.429 0.636 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 7 8.959 1.857 0.682 0.678 0.833 0.667 CB 1.193 7 residues pruned to eliminate duplicates Z: 7 6.894 1.748 0.443 0.695 0.833 0.667 CB 1.120 7 residues pruned to eliminate duplicates Z: 6 3.294 1.719 0.820 0.362 0.800 0.400 CB 0.683 Z: 6 13.549 2.025 0.794 0.560 1.000 0.800 CB 1.574 6 residues pruned to eliminate duplicates Z: 6 8.602 1.621 0.586 0.678 1.000 0.600 O 1.270 6 residues pruned to eliminate duplicates Z: 6 2.417 1.906 0.107 0.279 0.800 0.200 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 6.876 1.756 0.467 0.546 1.000 0.600 CB 1.141 Z: 7 7.808 1.819 0.438 0.709 1.000 0.500 CB 1.008 Z: 12 7.142 1.639 1.010 0.605 0.818 0.455 CB 0.723 21 residues pruned to eliminate duplicates Z: 7 6.550 1.835 0.580 0.756 0.833 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 10 7.226 1.785 0.623 0.742 0.778 0.556 CB 0.861 10 residues pruned to eliminate duplicates Z: 11 7.442 1.686 0.558 0.568 0.900 0.300 CB 0.932 11 residues pruned to eliminate duplicates Z: 12 5.409 1.694 0.360 0.481 0.909 0.455 CB 0.794 12 residues pruned to eliminate duplicates Z: 8 6.442 1.856 0.404 0.588 0.714 0.571 CB 1.202 8 residues pruned to eliminate duplicates Z: 6 3.432 1.639 0.359 0.279 0.800 0.400 N 1.106 Z: 8 9.499 1.836 0.432 0.733 1.000 0.857 CB 1.107 13 residues pruned to eliminate duplicates Z: 7 13.565 1.848 0.721 0.833 1.000 0.833 CB 1.307 14 residues pruned to eliminate duplicates Z: 8 15.410 1.730 1.051 0.805 1.000 0.714 CB 1.258 7 residues pruned to eliminate duplicates Z: 7 6.579 1.736 0.706 0.696 0.667 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 8 13.634 1.912 0.388 0.739 1.000 1.000 N 1.567 8 residues pruned to eliminate duplicates Z: 10 18.004 2.149 0.674 0.874 0.889 0.889 CB 1.367 14 residues pruned to eliminate duplicates Z: 11 15.682 2.119 0.569 0.787 0.900 0.500 CB 1.288 10 residues pruned to eliminate duplicates Z: 14 15.842 2.004 0.458 0.738 0.846 0.615 CB 1.436 14 residues pruned to eliminate duplicates Z: 12 14.218 2.038 0.333 0.626 0.909 0.455 CB 1.542 12 residues pruned to eliminate duplicates Z: 10 11.199 2.038 0.442 0.689 0.778 0.556 N 1.374 9 residues pruned to eliminate duplicates Z: 12 17.001 2.068 0.474 0.777 0.818 0.727 CB 1.610 12 residues pruned to eliminate duplicates Z: 15 18.635 1.971 0.682 0.696 0.929 0.786 CB 1.353 15 residues pruned to eliminate duplicates Z: 13 19.778 2.121 0.595 0.744 0.917 0.583 CB 1.481 13 residues pruned to eliminate duplicates Z: 14 16.450 2.027 0.718 0.671 0.769 0.615 CB 1.454 14 residues pruned to eliminate duplicates Z: 15 23.743 2.049 0.734 0.683 0.929 0.786 CB 1.625 14 residues pruned to eliminate duplicates Z: 9 6.577 1.824 0.503 0.510 0.625 0.500 N 1.343 Z: 8 8.244 1.728 0.407 0.525 0.857 0.714 CB 1.460 17 residues pruned to eliminate duplicates Z: 7 7.687 1.603 0.600 0.632 0.833 0.500 N 1.298 6 residues pruned to eliminate duplicates Z: 7 4.818 1.597 0.358 0.637 0.667 0.167 O 1.197 Z: 9 5.260 1.493 0.405 0.774 0.625 0.375 CB 1.114 13 residues pruned to eliminate duplicates Z: 8 9.418 1.684 0.245 0.810 1.000 0.571 CB 1.296 8 residues pruned to eliminate duplicates Z: 9 10.628 1.977 0.293 0.606 0.875 0.500 CB 1.518 8 residues pruned to eliminate duplicates Z: 10 10.723 1.961 0.138 0.743 1.000 0.778 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 7.534 1.864 0.097 0.487 0.833 0.500 CB 1.294 13 residues pruned to eliminate duplicates Z: 11 9.224 1.851 0.445 0.471 0.900 0.500 CB 1.248 11 residues pruned to eliminate duplicates Z: 14 8.253 1.820 0.273 0.470 0.923 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 14 9.195 1.798 0.367 0.442 0.846 0.615 CB 1.301 14 residues pruned to eliminate duplicates Z: 13 9.712 1.858 0.322 0.500 0.917 0.667 CB 1.246 14 residues pruned to eliminate duplicates Z: 9 12.635 2.005 0.383 0.713 1.000 0.750 CB 1.329 9 residues pruned to eliminate duplicates Z: 13 6.948 1.655 0.150 0.598 0.833 0.417 N 1.152 Z: 8 5.246 1.722 0.167 0.561 0.714 0.286 N 1.302 7 residues pruned to eliminate duplicates Z: 7 5.293 1.652 0.126 0.650 0.833 0.500 N 1.212 7 residues pruned to eliminate duplicates Z: 8 6.321 1.697 0.502 0.417 0.857 0.714 N 1.192 15 residues pruned to eliminate duplicates Z: 11 6.919 1.586 0.240 0.665 0.800 0.400 CA 1.194 11 residues pruned to eliminate duplicates Z: 6 5.612 1.718 0.070 0.546 1.000 0.400 CB 1.304 6 residues pruned to eliminate duplicates Z: 11 6.463 1.721 0.245 0.552 0.900 0.500 CB 1.007 19 residues pruned to eliminate duplicates Z: 13 8.459 1.572 0.301 0.715 0.917 0.500 CB 1.072 13 residues pruned to eliminate duplicates Z: 7 2.578 1.410 0.244 0.412 0.667 0.167 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 3.152 1.439 0.206 0.678 1.000 0.800 CB 0.690 8 residues pruned to eliminate duplicates Z: 8 5.115 1.522 0.403 0.707 0.714 0.571 CB 1.050 7 residues pruned to eliminate duplicates Z: 11 6.902 1.459 0.842 0.708 0.800 0.600 CB 0.840 10 residues pruned to eliminate duplicates Z: 6 2.859 1.751 0.016 0.717 0.600 0.200 CB 0.984 Z: 6 6.518 1.866 0.152 0.640 0.800 0.200 O 1.486 6 residues pruned to eliminate duplicates Z: 6 6.825 1.781 0.321 0.786 0.800 0.800 CB 1.261 6 residues pruned to eliminate duplicates Z: 7 6.990 1.663 0.315 0.852 0.833 0.667 N 1.158 6 residues pruned to eliminate duplicates Z: 11 5.685 1.406 0.342 0.713 0.800 0.400 CB 0.982 8 residues pruned to eliminate duplicates Z: 7 6.792 1.567 0.215 0.798 0.833 0.667 N 1.346 7 residues pruned to eliminate duplicates Z: 12 4.987 1.702 0.307 0.277 0.727 0.364 CB 1.196 12 residues pruned to eliminate duplicates 7 1.772 1.704 -0.030 0.083 0.667 0.500 CB 1.125 ? 6 1.513 1.625 -0.301 0.311 0.800 0.200 CB 0.918 ? Z: 12 4.568 1.988 0.151 0.253 0.636 0.273 CB 1.256 12 residues pruned to eliminate duplicates Z: 12 7.762 1.976 0.170 0.487 0.818 0.455 CB 1.253 12 residues pruned to eliminate duplicates Z: 17 9.195 1.850 0.294 0.454 0.812 0.438 CB 1.239 25 residues pruned to eliminate duplicates Z: 6 5.573 1.781 0.463 0.236 1.000 0.400 N 1.298 Z: 8 3.263 1.526 0.139 0.329 0.857 0.429 N 0.999 Z: 8 4.763 1.518 0.845 0.410 0.714 0.143 N 0.989 6 residues pruned to eliminate duplicates Z: 12 11.329 1.921 0.544 0.558 0.818 0.545 CB 1.332 12 residues pruned to eliminate duplicates Z: 12 10.136 2.103 0.309 0.523 0.727 0.182 CB 1.491 Z: 9 14.187 1.990 0.439 0.678 1.000 0.500 N 1.487 21 residues pruned to eliminate duplicates Z: 13 12.581 2.153 0.423 0.524 0.750 0.583 CB 1.543 14 residues pruned to eliminate duplicates Z: 12 19.391 1.802 0.809 0.823 0.909 0.636 N 1.492 11 residues pruned to eliminate duplicates Z: 10 16.938 1.999 0.714 0.822 0.778 0.444 N 1.603 17 residues pruned to eliminate duplicates Z: 11 16.220 1.965 0.509 0.800 0.800 0.500 CB 1.663 10 residues pruned to eliminate duplicates Z: 12 17.341 1.923 0.906 0.670 0.818 0.364 CB 1.490 12 residues pruned to eliminate duplicates Z: 10 7.411 1.426 0.856 0.681 0.778 0.444 N 1.016 8 residues pruned to eliminate duplicates Z: 10 10.925 1.363 0.960 0.812 0.889 0.778 N 1.169 9 residues pruned to eliminate duplicates Z: 9 6.700 1.537 0.535 0.734 0.750 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 13 8.523 1.475 0.697 0.430 0.833 0.417 CB 1.269 7 residues pruned to eliminate duplicates Z: 6 7.676 1.758 0.673 0.771 0.800 0.600 CB 1.147 6 residues pruned to eliminate duplicates Z: 12 6.376 1.967 0.431 0.220 0.818 0.455 CB 1.160 12 residues pruned to eliminate duplicates Z: 16 11.384 1.995 0.596 0.358 0.933 0.400 CB 1.154 16 residues pruned to eliminate duplicates Z: 16 5.329 1.802 0.451 0.227 0.800 0.267 CB 0.905 9 residues pruned to eliminate duplicates Z: 6 3.930 1.341 0.524 0.455 0.800 0.600 C 1.126 6 residues pruned to eliminate duplicates Z: 7 6.197 1.880 0.249 0.403 0.833 0.667 CB 1.432 7 residues pruned to eliminate duplicates Z: 10 3.113 1.741 0.313 0.218 0.667 0.444 CB 0.949 10 residues pruned to eliminate duplicates Z: 8 14.425 1.970 0.786 0.569 1.000 0.429 CB 1.449 Z: 7 6.463 2.039 0.426 0.647 0.667 0.500 CB 1.187 7 residues pruned to eliminate duplicates Z: 8 13.225 2.041 0.776 0.606 0.857 0.286 CB 1.456 16 residues pruned to eliminate duplicates Z: 7 7.954 1.862 0.442 0.689 0.833 0.167 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 16.835 2.013 0.905 0.706 1.000 0.857 CB 1.376 8 residues pruned to eliminate duplicates Z: 9 12.052 1.783 0.806 0.738 0.875 0.500 CB 1.221 9 residues pruned to eliminate duplicates Z: 9 8.730 1.914 0.595 0.606 0.875 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 9 6.663 1.916 0.353 0.560 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates 397 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 7 E: 6 F: 7 G: 8 H: 7 I: 8 J: 10 K: 7 L: 7 M: 7 N: 9 O: 18 P: 7 Q: 9 R: 6 S: 10 T: 8 U: 9 V: 6 W: 9 X: 10 Y: 8 Z: 12 Z: 13 Z: 6 Z: 14 Z: 10 Z: 14 Z: 15 Z: 12 Z: 15 Z: 10 Z: 32 Z: 8 Z: 8 Z: 9 Z: 15 CC for partial structure against native data = 14.82 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.476, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.583, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.581, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.580, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.579, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4207 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 914 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.972 1.917 -0.013 0.783 1.000 0.833 CB 1.340 B: 6 7.974 1.961 0.041 0.839 1.000 1.000 CB 1.304 6 residues pruned to eliminate duplicates C: 15 13.373 1.856 0.470 0.717 0.929 0.571 CB 1.159 D: 10 9.255 1.630 0.525 0.785 0.889 0.556 CB 1.087 E: 8 10.184 1.889 0.716 0.766 0.857 0.857 CB 1.094 F: 19 14.336 2.137 0.551 0.523 0.833 0.500 CB 1.197 G: 8 3.539 1.939 0.039 0.225 0.571 0.286 N 1.603 H: 9 8.372 2.055 0.001 0.787 1.000 0.750 CB 1.118 I: 11 7.304 1.948 0.472 0.450 0.700 0.400 CB 1.210 11 residues pruned to eliminate duplicates J: 7 12.061 2.104 0.680 0.830 1.000 0.667 CB 1.047 K: 11 13.376 2.148 0.205 0.832 0.800 0.800 CB 1.533 13 residues pruned to eliminate duplicates L: 9 3.026 1.777 -0.061 0.291 0.625 0.375 CB 1.297 10 residues pruned to eliminate duplicates M: 9 8.458 1.890 0.284 0.712 0.875 0.500 CB 1.161 N: 14 7.518 1.958 0.204 0.459 0.769 0.462 CB 1.198 14 residues pruned to eliminate duplicates O: 6 7.304 1.828 0.193 0.881 1.000 1.000 CB 1.085 6 residues pruned to eliminate duplicates P: 13 7.111 2.006 0.292 0.341 0.667 0.417 CB 1.412 Q: 8 12.010 2.174 0.504 0.867 0.857 0.571 CB 1.184 8 residues pruned to eliminate duplicates R: 7 8.657 2.204 0.276 0.851 1.000 0.833 CB 0.930 7 residues pruned to eliminate duplicates S: 7 8.992 2.176 0.387 0.894 1.000 1.000 CB 0.873 7 residues pruned to eliminate duplicates T: 6 2.088 1.699 0.217 0.757 0.800 0.400 CB 0.449 U: 13 12.434 1.927 0.433 0.631 0.833 0.583 CB 1.380 11 residues pruned to eliminate duplicates V: 9 6.418 1.881 -0.012 0.582 0.875 0.750 CB 1.291 W: 6 7.582 2.008 0.290 0.847 1.000 0.800 CB 0.972 X: 10 10.272 1.865 0.730 0.705 0.889 0.778 CB 0.991 Y: 11 9.148 1.759 0.376 0.761 1.000 0.500 CB 0.948 Z: 8 7.395 1.661 0.581 0.628 0.714 0.429 CB 1.321 Z: 7 13.522 2.151 0.289 0.787 1.000 0.667 N 1.547 Z: 7 14.993 2.300 0.491 0.857 1.000 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 11 9.786 1.764 0.603 0.755 0.800 0.600 CB 1.090 Z: 8 11.775 2.057 0.556 0.710 0.857 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 9 14.312 2.057 0.474 0.745 1.000 0.500 CB 1.341 6 residues pruned to eliminate duplicates Z: 9 15.281 2.036 0.699 0.751 1.000 0.875 CB 1.248 10 residues pruned to eliminate duplicates 7 1.905 1.780 0.010 0.475 0.667 0.333 CB 0.665 ? Z: 7 4.783 1.801 0.295 0.480 0.833 0.333 CB 1.025 Z: 9 13.714 1.879 0.733 0.741 1.000 0.500 CB 1.200 8 residues pruned to eliminate duplicates Z: 7 4.235 1.755 0.569 0.348 0.667 0.500 CB 1.110 7 residues pruned to eliminate duplicates 6 1.437 1.678 0.174 0.296 0.400 0.400 CB 1.025 ? Z: 8 4.566 1.959 0.253 0.480 0.714 0.286 CB 1.005 Z: 9 8.792 2.003 0.450 0.790 1.000 0.875 CB 0.830 9 residues pruned to eliminate duplicates Z: 6 5.432 1.866 0.230 0.575 0.800 0.200 CB 1.231 Z: 9 3.077 1.738 0.233 0.340 0.625 0.500 CB 0.968 Z: 14 5.837 1.767 0.032 0.606 0.846 0.538 CB 0.949 Z: 6 11.888 2.135 0.294 0.824 1.000 0.600 CB 1.454 6 residues pruned to eliminate duplicates Z: 6 6.532 1.940 0.276 0.707 0.800 0.600 CB 1.222 Z: 11 9.885 1.967 -0.005 0.813 1.000 0.800 CB 1.216 11 residues pruned to eliminate duplicates Z: 6 11.071 1.989 0.175 0.832 1.000 0.800 CB 1.590 6 residues pruned to eliminate duplicates Z: 7 4.029 1.903 0.013 0.516 0.667 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 6.693 1.819 0.573 0.693 0.800 0.800 CB 1.096 Z: 8 11.468 1.802 0.737 0.834 0.857 0.714 CB 1.211 8 residues pruned to eliminate duplicates Z: 7 7.369 1.451 0.683 0.726 0.833 0.833 O 1.205 7 residues pruned to eliminate duplicates Z: 7 7.406 2.043 0.323 0.419 0.833 0.500 CB 1.460 Z: 9 7.800 1.736 0.083 0.705 1.000 0.750 CB 1.218 9 residues pruned to eliminate duplicates Z: 12 12.412 2.008 0.750 0.491 0.818 0.545 CB 1.314 Z: 8 11.752 1.993 0.494 0.764 0.857 0.857 CB 1.377 8 residues pruned to eliminate duplicates Z: 6 3.515 1.772 0.331 0.455 0.800 0.800 CB 0.872 6 residues pruned to eliminate duplicates Z: 9 7.280 1.808 0.070 0.547 0.875 0.500 CB 1.453 9 residues pruned to eliminate duplicates Z: 7 4.357 1.998 0.307 0.398 0.667 0.333 CB 1.138 6 residues pruned to eliminate duplicates Z: 7 2.419 2.050 -0.497 0.677 0.667 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 8.075 1.730 0.346 0.868 1.000 1.000 CB 1.036 Z: 8 8.961 1.720 0.341 0.816 1.000 0.714 N 1.116 6 residues pruned to eliminate duplicates Z: 14 8.812 1.902 0.275 0.424 0.846 0.615 CB 1.289 14 residues pruned to eliminate duplicates Z: 8 6.779 1.618 0.499 0.727 0.857 0.714 CB 1.005 8 residues pruned to eliminate duplicates Z: 7 7.213 1.915 0.222 0.810 1.000 0.833 CB 0.961 6 1.393 1.343 0.111 0.317 0.600 0.400 N 0.851 ? Z: 6 2.055 1.727 0.662 0.492 0.600 0.400 CB 0.538 6 residues pruned to eliminate duplicates Z: 10 12.660 1.932 0.377 0.743 0.889 0.667 O 1.436 10 residues pruned to eliminate duplicates Z: 7 2.433 1.741 0.174 0.769 0.667 0.667 CB 0.574 7 residues pruned to eliminate duplicates Z: 9 11.829 2.188 0.327 0.654 0.875 0.625 CB 1.426 9 residues pruned to eliminate duplicates Z: 8 10.440 1.693 0.445 0.771 1.000 0.714 CB 1.269 8 residues pruned to eliminate duplicates Z: 9 5.481 1.623 0.813 0.398 0.625 0.375 N 1.174 Z: 9 6.464 1.724 0.559 0.737 0.750 0.250 CB 0.917 6 residues pruned to eliminate duplicates Z: 18 12.201 2.126 0.539 0.555 0.824 0.647 CB 1.041 18 residues pruned to eliminate duplicates Z: 6 3.891 1.956 0.210 0.266 1.000 0.800 CB 0.960 Z: 7 5.456 1.395 0.471 0.608 0.833 0.500 N 1.175 Z: 8 9.495 1.769 0.060 0.829 1.000 1.000 CB 1.440 7 residues pruned to eliminate duplicates Z: 10 4.204 1.602 0.507 0.662 0.778 0.444 CB 0.642 Z: 6 5.980 1.823 0.400 0.544 1.000 0.400 CB 1.004 Z: 7 2.861 1.786 0.640 0.201 0.500 0.333 O 1.137 7 residues pruned to eliminate duplicates Z: 9 3.091 1.384 0.114 0.379 0.875 0.375 CB 0.922 Z: 10 5.118 1.747 -0.004 0.635 0.889 0.333 CB 0.972 Z: 8 10.298 1.769 0.786 0.682 0.857 0.429 N 1.216 6 1.920 1.570 0.330 0.310 0.400 0.400 O 1.269 ? Z: 6 4.673 1.898 0.282 0.416 0.800 0.600 CB 1.171 Z: 10 10.063 2.021 -0.086 0.784 1.000 0.778 CB 1.414 9 residues pruned to eliminate duplicates Z: 9 10.477 1.690 0.729 0.795 1.000 0.375 CB 0.979 9 residues pruned to eliminate duplicates Z: 7 5.849 1.575 0.483 0.368 0.833 0.667 CA 1.413 Z: 17 6.966 1.765 0.321 0.308 0.812 0.188 CB 1.138 13 residues pruned to eliminate duplicates Z: 6 6.379 1.754 0.337 0.629 0.800 0.600 CB 1.347 Z: 11 3.207 1.686 0.223 0.275 0.800 0.400 CB 0.794 10 residues pruned to eliminate duplicates Z: 7 7.572 1.978 0.387 0.781 0.833 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 10.410 1.631 0.770 0.743 0.875 0.500 CB 1.172 9 residues pruned to eliminate duplicates Z: 10 3.736 1.514 0.210 0.471 0.778 0.444 CB 0.901 Z: 7 8.346 1.863 0.424 0.728 0.833 0.833 N 1.255 Z: 14 8.391 1.862 0.363 0.359 0.846 0.385 CB 1.262 14 residues pruned to eliminate duplicates Z: 6 7.772 2.156 0.189 0.648 0.800 0.600 CB 1.475 6 residues pruned to eliminate duplicates Z: 10 7.181 1.825 0.367 0.413 0.778 0.667 CB 1.351 Z: 7 6.992 1.772 0.540 0.468 0.833 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 8 2.911 1.888 0.041 0.183 0.571 0.286 CB 1.435 Z: 11 5.107 1.799 0.353 0.191 0.800 0.400 N 1.200 Z: 7 3.334 1.497 0.510 0.325 0.667 0.500 CB 1.095 Z: 8 4.958 1.670 0.444 0.643 0.857 0.571 CB 0.793 8 residues pruned to eliminate duplicates Z: 10 10.099 1.749 0.618 0.641 0.889 0.556 CB 1.173 Z: 11 2.646 1.381 0.437 0.168 0.700 0.200 CB 0.901 Z: 6 4.390 1.738 0.323 0.576 0.800 0.400 N 0.991 6 residues pruned to eliminate duplicates Z: 6 11.496 1.754 0.553 0.806 1.000 1.000 N 1.445 7 residues pruned to eliminate duplicates Z: 8 4.042 1.674 0.151 0.719 0.714 0.571 CB 0.911 6 residues pruned to eliminate duplicates Z: 8 3.353 1.459 0.115 0.562 0.714 0.571 CB 1.026 Z: 6 5.822 1.710 0.686 0.485 0.800 0.600 N 1.146 Z: 7 7.475 1.961 0.342 0.431 1.000 0.333 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 15.971 1.897 0.300 0.871 1.000 0.778 N 1.575 8 residues pruned to eliminate duplicates Z: 14 12.241 1.886 0.560 0.663 0.769 0.385 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 4.688 1.444 0.406 0.680 0.800 0.600 N 1.093 Z: 10 5.047 1.660 0.562 0.426 0.667 0.556 CB 1.050 11 residues pruned to eliminate duplicates Z: 11 2.938 1.688 0.542 0.332 0.500 0.200 CB 0.858 11 residues pruned to eliminate duplicates Z: 9 3.325 1.541 0.516 0.261 0.625 0.375 CB 1.058 Z: 6 4.003 1.737 0.636 0.432 0.600 0.600 CB 1.127 6 residues pruned to eliminate duplicates Z: 13 4.583 1.598 0.119 0.253 0.833 0.500 CB 1.178 Z: 8 6.259 1.838 0.266 0.539 0.857 0.429 CB 1.141 7 residues pruned to eliminate duplicates Z: 6 2.366 1.693 0.211 0.819 0.800 0.800 CB 0.489 Z: 11 7.945 1.616 0.805 0.390 0.800 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 4.728 1.776 0.368 0.414 0.714 0.429 CB 1.127 Z: 12 9.008 1.757 0.440 0.518 0.909 0.636 CB 1.160 12 residues pruned to eliminate duplicates Z: 8 5.366 1.800 0.385 0.608 0.714 0.714 CB 1.028 Z: 6 8.497 1.868 0.385 0.795 0.800 0.800 O 1.417 6 residues pruned to eliminate duplicates Z: 9 6.624 1.863 0.164 0.635 0.875 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 14 6.417 1.653 0.543 0.398 0.692 0.615 CB 1.122 Z: 9 4.204 1.501 0.689 0.204 0.625 0.375 N 1.332 Z: 13 4.561 1.768 0.332 0.290 0.583 0.250 CB 1.213 Z: 14 2.935 1.542 0.297 0.188 0.615 0.385 CB 0.961 13 residues pruned to eliminate duplicates 6 1.944 1.539 0.690 0.303 0.400 0.200 CB 1.041 ? Z: 10 3.361 1.435 0.700 0.225 0.778 0.444 CB 0.814 Z: 6 2.646 1.761 0.104 0.554 0.800 0.800 CB 0.722 Z: 9 7.660 1.900 0.428 0.540 1.000 0.500 CB 0.960 9 residues pruned to eliminate duplicates Z: 7 3.169 1.690 0.826 0.530 0.667 0.333 CB 0.611 Z: 6 3.200 1.404 0.944 0.548 0.800 0.400 N 0.626 Z: 9 5.935 1.859 0.175 0.614 0.875 0.500 CB 0.985 9 residues pruned to eliminate duplicates Z: 8 11.222 2.032 0.250 0.800 1.000 0.571 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 6.992 1.480 0.332 0.836 1.000 0.833 CB 1.084 Z: 7 2.798 1.590 0.609 0.335 0.833 0.333 CB 0.641 Z: 6 8.480 2.211 0.223 0.862 1.000 0.800 CB 1.029 6 residues pruned to eliminate duplicates Z: 7 5.777 1.714 0.387 0.368 0.833 0.500 N 1.370 Z: 6 5.599 1.724 0.537 0.678 0.600 0.400 CB 1.338 Z: 11 6.834 1.671 0.308 0.619 0.800 0.600 CB 1.104 11 residues pruned to eliminate duplicates Z: 9 3.420 1.337 0.776 0.259 0.625 0.375 N 1.073 6 1.458 1.388 0.526 0.281 0.600 0.200 CB 0.657 ? Z: 6 3.425 1.467 0.469 0.649 0.800 0.400 CB 0.773 7 residues pruned to eliminate duplicates Z: 12 7.335 1.692 0.190 0.469 0.909 0.455 CB 1.247 7 residues pruned to eliminate duplicates Z: 10 6.506 1.659 0.261 0.800 0.889 0.667 CB 0.897 7 residues pruned to eliminate duplicates Z: 7 8.568 2.042 0.157 0.572 1.000 0.667 CB 1.381 7 residues pruned to eliminate duplicates Z: 9 3.825 1.737 0.135 0.191 0.750 0.500 N 1.324 5 residues pruned to eliminate duplicates Z: 13 7.082 1.903 0.292 0.253 0.750 0.333 CB 1.473 13 residues pruned to eliminate duplicates Z: 6 2.727 1.496 1.022 0.298 0.400 0.400 O 1.263 Z: 6 4.437 1.227 0.228 0.803 1.000 1.000 N 1.010 Z: 9 4.945 1.763 0.033 0.427 0.750 0.375 CB 1.381 Z: 8 4.558 1.637 0.834 0.452 0.714 0.714 CB 0.844 Z: 6 4.093 1.744 0.244 0.321 1.000 0.800 CB 1.027 Z: 14 7.930 1.893 0.436 0.259 0.769 0.538 CB 1.386 14 residues pruned to eliminate duplicates Z: 6 2.452 1.051 0.707 0.745 0.800 0.400 CA 0.614 Z: 7 5.378 2.115 0.035 0.452 0.833 0.667 CB 1.264 7 residues pruned to eliminate duplicates 6 1.981 1.621 1.143 0.187 0.600 0.600 CB 0.619 ? Z: 6 2.985 1.475 1.242 0.206 0.600 0.400 CB 0.952 Z: 6 2.044 1.473 0.664 0.141 0.600 0.200 O 0.969 6 residues pruned to eliminate duplicates Z: 15 8.066 1.877 0.281 0.464 0.786 0.357 CB 1.183 17 residues pruned to eliminate duplicates Z: 6 4.118 1.241 0.584 0.477 1.000 1.000 O 0.959 6 0.812 1.536 0.888 0.545 0.800 0.600 CB 0.150 ? Z: 10 7.712 1.645 0.219 0.858 0.778 0.778 N 1.213 Z: 8 2.021 1.579 0.298 0.182 0.571 0.143 CB 0.956 Z: 9 8.768 1.801 0.547 0.694 0.875 0.375 CB 1.065 9 residues pruned to eliminate duplicates Z: 7 5.303 1.310 0.614 0.658 1.000 0.667 CB 0.885 Z: 10 6.607 1.925 0.401 0.510 1.000 0.333 CB 0.809 10 residues pruned to eliminate duplicates Z: 6 2.114 1.208 0.800 0.720 1.000 0.600 CB 0.356 Z: 8 10.296 1.833 0.560 0.624 0.857 0.286 N 1.412 Z: 6 6.963 1.567 0.609 0.538 1.000 0.400 C 1.189 Z: 6 8.292 1.946 0.222 0.569 1.000 0.600 CB 1.459 6 residues pruned to eliminate duplicates Z: 8 3.696 1.822 0.053 0.439 0.714 0.286 CB 1.085 8 residues pruned to eliminate duplicates Z: 7 4.685 1.905 0.035 0.395 0.667 0.667 O 1.626 Z: 7 2.860 1.643 0.126 0.340 0.667 0.500 N 1.127 Z: 9 4.043 1.851 0.048 0.382 0.625 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 8 3.603 1.901 0.192 0.655 0.857 0.714 CB 0.607 8 residues pruned to eliminate duplicates Z: 7 8.140 1.886 0.206 0.756 1.000 0.833 CB 1.163 7 residues pruned to eliminate duplicates Z: 6 4.028 1.772 0.069 0.523 1.000 0.800 CB 0.930 Z: 8 4.030 1.769 0.170 0.402 0.714 0.286 CB 1.143 6 1.735 1.213 0.287 0.293 0.800 0.600 N 0.783 ? Z: 13 5.152 1.604 0.548 0.277 0.750 0.500 CB 1.028 Z: 8 4.238 1.462 0.239 0.364 1.000 0.429 N 1.023 Z: 9 4.566 1.572 0.267 0.581 0.750 0.625 CB 1.000 3 residues pruned to eliminate duplicates 6 1.532 1.198 -0.059 0.285 0.800 0.400 C 0.968 ? Z: 8 6.405 1.866 0.031 0.738 1.000 0.857 CB 1.016 8 residues pruned to eliminate duplicates Z: 7 6.577 1.584 0.718 0.430 0.833 0.667 O 1.273 Z: 7 6.148 1.715 0.095 0.593 1.000 0.333 CB 1.223 7 residues pruned to eliminate duplicates Z: 8 5.124 1.241 0.841 0.575 0.857 0.429 CB 0.919 Z: 8 4.140 1.595 0.485 0.692 0.857 0.286 CB 0.646 Z: 6 3.080 1.302 0.107 0.720 0.800 0.800 CB 0.979 Z: 9 3.764 1.640 0.370 0.318 0.875 0.500 N 0.827 Z: 8 2.303 1.447 0.467 0.345 0.571 0.143 CB 0.849 Z: 6 3.098 1.387 0.597 0.473 0.800 0.600 CB 0.804 Z: 7 3.536 1.752 0.202 0.335 0.667 0.333 CB 1.231 Z: 7 3.776 1.516 0.312 0.589 0.833 0.500 CB 0.854 Z: 10 7.553 1.981 0.669 0.363 0.889 0.556 CB 0.992 10 residues pruned to eliminate duplicates 6 0.621 1.442 0.063 0.293 0.600 0.400 CB 0.381 ? 10 1.672 1.458 0.197 0.193 0.556 0.333 CB 0.830 ? Z: 7 3.707 1.391 0.713 0.646 0.833 0.333 CB 0.665 Z: 10 5.562 1.738 0.086 0.740 1.000 0.667 CB 0.792 8 residues pruned to eliminate duplicates Z: 9 6.814 1.942 0.227 0.484 0.875 0.250 CB 1.174 9 residues pruned to eliminate duplicates Z: 8 3.708 1.767 0.056 0.382 0.714 0.714 CB 1.192 6 1.559 1.419 0.860 0.285 0.400 0.400 N 0.841 ? Z: 11 4.803 1.413 0.109 0.505 0.800 0.400 CB 1.206 5 residues pruned to eliminate duplicates Z: 8 4.161 1.594 0.175 0.418 1.000 0.429 N 0.915 6 residues pruned to eliminate duplicates Z: 6 4.414 2.181 0.561 0.742 1.000 1.000 CB 0.467 6 residues pruned to eliminate duplicates Z: 6 3.260 1.221 0.763 0.640 0.800 0.800 CB 0.742 5 residues pruned to eliminate duplicates Z: 11 7.878 1.720 0.837 0.692 1.000 0.600 CB 0.661 11 residues pruned to eliminate duplicates Z: 8 4.320 1.532 0.581 0.343 0.714 0.714 CB 1.119 Z: 8 4.889 1.556 0.434 0.212 0.857 0.429 N 1.356 8 residues pruned to eliminate duplicates 6 1.898 1.392 0.701 0.297 0.600 0.400 CB 0.750 ? Z: 9 16.108 2.002 0.624 0.843 0.875 0.625 N 1.490 9 residues pruned to eliminate duplicates Z: 6 3.750 1.904 0.060 0.512 1.000 0.800 CB 0.821 6 residues pruned to eliminate duplicates Z: 10 3.220 1.739 0.163 0.278 0.667 0.556 CB 1.023 Z: 8 5.534 1.318 0.476 0.691 1.000 0.429 CB 0.902 Z: 8 2.586 1.579 -0.411 0.599 0.857 0.429 CB 1.115 8 1.623 1.483 0.649 0.297 0.714 0.571 CB 0.441 ? 6 1.915 1.401 -0.118 0.424 1.000 0.800 CB 0.750 ? Z: 7 2.557 1.545 0.957 0.170 0.500 0.167 N 1.030 Z: 9 4.840 1.651 0.626 0.535 0.750 0.625 CB 0.821 9 residues pruned to eliminate duplicates 6 1.425 0.976 0.252 0.473 0.800 0.600 CB 0.670 ? 10 1.998 1.493 0.255 0.155 0.667 0.333 CB 0.813 ? Z: 10 4.458 1.325 0.720 0.306 0.889 0.444 N 0.910 Z: 6 2.551 1.792 0.086 0.317 0.800 0.800 CB 0.897 9 1.781 1.410 0.315 0.246 0.500 0.125 CB 0.911 ? Z: 7 2.771 1.203 0.379 0.616 0.833 0.500 O 0.733 Z: 11 7.757 1.431 0.480 0.642 0.900 0.500 CB 1.127 11 residues pruned to eliminate duplicates Z: 7 4.645 1.552 0.530 0.592 1.000 0.667 CB 0.731 Z: 7 3.396 1.567 0.812 0.283 0.667 0.500 CB 0.935 Z: 6 2.897 1.025 0.858 0.714 1.000 0.600 N 0.560 Z: 9 4.498 1.597 0.478 0.324 0.750 0.250 N 1.091 6 1.923 0.926 0.528 0.517 0.800 0.400 N 0.747 ? Z: 8 3.677 1.494 1.199 0.209 0.571 0.429 CB 1.045 Z: 16 5.429 1.784 0.135 0.453 0.733 0.400 CB 0.990 16 residues pruned to eliminate duplicates Z: 9 2.581 1.291 0.488 0.186 0.750 0.250 CB 0.923 Z: 7 5.205 1.776 0.183 0.554 0.833 0.500 CB 1.152 7 residues pruned to eliminate duplicates Z: 6 5.160 1.856 0.448 0.413 1.000 0.600 CB 0.940 6 residues pruned to eliminate duplicates Z: 9 3.542 1.469 0.383 0.508 0.625 0.625 CB 0.978 9 residues pruned to eliminate duplicates Z: 9 7.381 1.610 0.106 0.824 1.000 0.875 CB 1.107 8 residues pruned to eliminate duplicates Z: 8 9.631 1.921 0.798 0.478 0.714 0.714 CB 1.509 Z: 6 3.757 1.970 0.145 0.461 0.800 0.200 CB 0.968 Z: 8 6.392 1.974 0.215 0.853 1.000 0.714 CB 0.745 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.552 1.924 0.028 0.622 1.000 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 7 8.641 1.960 0.139 0.561 1.000 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 9 6.218 1.910 -0.092 0.507 0.875 0.875 CB 1.439 9 residues pruned to eliminate duplicates Z: 10 6.402 1.772 0.207 0.537 1.000 0.667 CB 0.961 10 residues pruned to eliminate duplicates Z: 7 9.554 1.935 0.251 0.751 1.000 0.833 CB 1.288 7 residues pruned to eliminate duplicates Z: 7 10.800 1.924 0.413 0.605 1.000 0.667 CB 1.468 7 residues pruned to eliminate duplicates Z: 8 12.357 1.762 0.388 0.864 1.000 0.571 N 1.400 7 residues pruned to eliminate duplicates Z: 8 12.351 1.765 0.394 0.881 1.000 0.857 N 1.374 8 residues pruned to eliminate duplicates Z: 8 11.510 1.737 0.420 0.846 1.000 0.857 N 1.310 8 residues pruned to eliminate duplicates Z: 8 7.829 1.951 0.551 0.641 0.714 0.571 CB 1.200 8 residues pruned to eliminate duplicates Z: 13 5.729 1.850 0.680 0.249 0.583 0.417 CB 1.217 Z: 6 3.218 1.615 0.380 0.435 0.800 0.600 CB 0.864 6 residues pruned to eliminate duplicates Z: 6 3.560 1.483 0.429 0.269 0.800 0.600 O 1.221 6 residues pruned to eliminate duplicates Z: 7 3.315 1.312 0.471 0.528 0.833 0.500 CB 0.819 7 residues pruned to eliminate duplicates Z: 8 3.921 1.360 0.547 0.591 0.714 0.429 CB 0.904 8 residues pruned to eliminate duplicates Z: 8 5.649 1.864 0.571 0.482 0.714 0.286 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 3.317 1.559 0.140 0.331 0.833 0.167 N 1.101 6 residues pruned to eliminate duplicates Z: 7 7.725 1.399 0.982 0.662 1.000 0.167 N 0.979 Z: 7 5.459 1.415 0.810 0.525 0.833 0.167 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 2.490 1.675 -0.006 0.261 0.600 0.200 O 1.466 7 residues pruned to eliminate duplicates Z: 6 2.479 1.386 0.509 0.178 0.800 0.200 N 0.978 Z: 9 7.063 1.619 0.334 0.683 0.875 0.625 CB 1.118 9 residues pruned to eliminate duplicates Z: 9 9.079 1.642 0.430 0.733 0.875 0.625 CB 1.267 9 residues pruned to eliminate duplicates Z: 7 4.474 1.845 0.160 0.393 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 6.544 1.859 0.264 0.558 1.000 0.667 CB 1.074 7 residues pruned to eliminate duplicates Z: 13 7.563 1.858 0.539 0.317 0.667 0.417 CB 1.402 13 residues pruned to eliminate duplicates Z: 11 7.122 1.679 0.389 0.575 0.800 0.500 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 8.495 1.699 0.409 0.827 1.000 1.000 CB 1.092 10 residues pruned to eliminate duplicates Z: 9 8.908 1.691 0.582 0.850 0.750 0.625 N 1.163 9 residues pruned to eliminate duplicates Z: 6 10.311 1.822 0.615 0.763 1.000 0.800 N 1.240 6 residues pruned to eliminate duplicates Z: 6 4.383 1.687 0.157 0.539 0.800 0.400 CB 1.209 6 residues pruned to eliminate duplicates Z: 9 6.126 1.790 -0.034 0.635 0.875 0.625 O 1.261 7 residues pruned to eliminate duplicates Z: 8 8.871 1.671 0.430 0.690 0.857 0.857 N 1.375 9 residues pruned to eliminate duplicates Z: 6 8.818 1.843 0.368 0.653 1.000 0.800 N 1.357 6 residues pruned to eliminate duplicates Z: 8 10.860 1.886 0.212 0.680 1.000 0.714 O 1.521 8 residues pruned to eliminate duplicates Z: 6 3.622 1.717 0.381 0.402 0.600 0.200 CB 1.263 3 residues pruned to eliminate duplicates Z: 7 10.905 2.242 0.677 0.854 1.000 1.000 CB 0.875 6 residues pruned to eliminate duplicates Z: 9 5.844 1.997 0.379 0.677 0.875 0.500 CB 0.728 9 residues pruned to eliminate duplicates Z: 11 11.265 2.336 0.710 0.433 0.900 0.500 CB 1.062 11 residues pruned to eliminate duplicates Z: 19 15.038 2.218 0.514 0.558 0.889 0.611 CB 1.122 19 residues pruned to eliminate duplicates Z: 7 8.908 2.205 0.258 0.846 1.000 1.000 CB 0.974 7 residues pruned to eliminate duplicates Z: 18 12.167 2.232 0.493 0.508 0.824 0.647 CB 1.066 18 residues pruned to eliminate duplicates Z: 10 7.622 2.319 0.595 0.499 0.778 0.556 CB 0.884 11 residues pruned to eliminate duplicates Z: 7 3.143 1.746 0.336 0.274 0.667 0.167 O 1.065 7 residues pruned to eliminate duplicates Z: 17 11.265 2.219 0.565 0.440 0.812 0.438 CB 1.061 17 residues pruned to eliminate duplicates Z: 17 14.302 2.259 0.615 0.521 0.875 0.562 CB 1.097 17 residues pruned to eliminate duplicates Z: 17 7.804 1.911 0.582 0.292 0.750 0.438 CB 1.086 17 residues pruned to eliminate duplicates Z: 18 14.079 2.233 0.588 0.519 0.824 0.588 CB 1.148 18 residues pruned to eliminate duplicates Z: 19 14.199 2.181 0.520 0.515 0.833 0.500 CB 1.194 19 residues pruned to eliminate duplicates Z: 13 8.676 2.054 0.381 0.379 0.750 0.333 CB 1.339 13 residues pruned to eliminate duplicates Z: 12 10.374 2.022 0.437 0.463 0.818 0.455 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 7.117 1.683 0.475 0.522 1.000 0.667 CB 1.145 5 residues pruned to eliminate duplicates Z: 7 5.491 1.536 0.501 0.604 1.000 0.333 N 0.881 Z: 7 4.758 1.372 0.339 0.551 1.000 0.167 N 1.006 7 residues pruned to eliminate duplicates Z: 9 3.970 1.647 0.438 0.363 0.875 0.375 CB 0.785 9 residues pruned to eliminate duplicates Z: 7 3.494 1.647 0.254 0.393 0.833 0.333 N 0.928 6 residues pruned to eliminate duplicates Z: 8 10.357 1.961 0.271 0.684 1.000 0.857 CB 1.326 12 residues pruned to eliminate duplicates Z: 8 10.956 1.993 0.385 0.651 1.000 1.000 CB 1.303 8 residues pruned to eliminate duplicates Z: 6 8.216 2.076 0.179 0.843 1.000 0.800 CB 1.118 6 residues pruned to eliminate duplicates Z: 9 6.848 2.009 -0.010 0.477 0.875 0.500 CB 1.425 7 residues pruned to eliminate duplicates Z: 7 7.022 1.718 0.900 0.491 0.667 0.333 O 1.329 Z: 6 5.725 1.808 0.335 0.699 0.800 0.200 CB 1.106 Z: 11 12.591 1.787 0.490 0.779 0.900 0.700 CB 1.299 12 residues pruned to eliminate duplicates Z: 12 11.428 1.815 0.451 0.717 1.000 0.545 CB 1.075 12 residues pruned to eliminate duplicates Z: 6 6.474 2.062 0.227 0.717 1.000 0.800 CB 0.940 6 residues pruned to eliminate duplicates Z: 9 7.681 1.928 0.447 0.567 0.750 0.250 CB 1.216 9 residues pruned to eliminate duplicates Z: 12 6.463 1.711 0.560 0.472 0.727 0.364 CB 1.033 12 residues pruned to eliminate duplicates Z: 10 3.395 1.670 0.329 0.252 0.556 0.111 CB 1.221 Z: 8 7.705 1.593 0.563 0.744 0.857 0.429 CB 1.097 10 residues pruned to eliminate duplicates Z: 8 10.311 1.582 0.564 0.792 1.000 0.714 CB 1.218 8 residues pruned to eliminate duplicates Z: 7 12.764 1.684 0.749 0.812 1.000 0.500 CB 1.349 8 residues pruned to eliminate duplicates Z: 7 10.176 1.714 0.439 0.788 1.000 0.667 CB 1.308 Z: 9 6.771 1.823 0.539 0.589 0.750 0.250 CB 1.045 9 residues pruned to eliminate duplicates Z: 6 2.696 1.791 0.319 0.428 0.600 0.000 CB 0.917 Z: 9 7.322 1.853 0.790 0.519 0.750 0.250 CB 1.022 6 residues pruned to eliminate duplicates Z: 8 6.426 1.863 0.845 0.639 0.714 0.429 CB 0.868 8 residues pruned to eliminate duplicates Z: 8 5.196 1.820 0.298 0.476 0.714 0.429 CB 1.193 Z: 9 7.679 1.675 1.120 0.677 0.750 0.250 CB 0.865 5 residues pruned to eliminate duplicates 6 1.252 1.572 0.153 0.281 0.400 0.000 CB 0.988 ? Z: 6 8.662 2.157 0.222 0.618 0.800 0.400 CB 1.644 Z: 6 5.853 2.242 0.026 0.594 0.800 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 7 5.659 2.009 0.507 0.414 0.833 0.333 CB 1.001 13 residues pruned to eliminate duplicates Z: 7 7.384 2.279 0.139 0.513 0.667 0.333 CB 1.720 7 residues pruned to eliminate duplicates Z: 10 12.321 2.135 0.073 0.728 1.000 0.556 CB 1.459 10 residues pruned to eliminate duplicates Z: 10 11.963 2.047 0.254 0.752 0.889 0.556 CB 1.395 9 residues pruned to eliminate duplicates Z: 8 13.679 2.062 0.405 0.844 1.000 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 8 6.471 1.674 0.610 0.552 0.714 0.429 CB 1.207 Z: 8 8.140 1.692 0.143 0.652 1.000 0.286 N 1.382 8 residues pruned to eliminate duplicates Z: 10 12.282 1.703 0.580 0.738 0.889 0.778 CB 1.383 8 residues pruned to eliminate duplicates Z: 9 8.401 1.641 0.359 0.690 0.875 0.625 N 1.279 9 residues pruned to eliminate duplicates Z: 7 2.867 1.641 0.345 0.437 0.500 0.167 N 1.131 7 residues pruned to eliminate duplicates Z: 7 4.549 1.701 0.482 0.520 0.667 0.333 N 1.083 7 residues pruned to eliminate duplicates Z: 11 13.001 1.759 0.524 0.701 1.000 0.600 CB 1.277 10 residues pruned to eliminate duplicates Z: 9 11.502 1.833 0.422 0.790 0.875 0.750 CB 1.383 9 residues pruned to eliminate duplicates Z: 10 12.756 1.757 0.373 0.723 1.000 0.444 O 1.441 10 residues pruned to eliminate duplicates Z: 9 7.772 1.894 0.235 0.718 0.875 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 9 5.895 1.675 0.418 0.432 0.750 0.500 N 1.255 9 residues pruned to eliminate duplicates Z: 8 11.714 1.958 0.546 0.789 1.000 0.857 CB 1.135 8 residues pruned to eliminate duplicates Z: 13 11.356 1.986 0.426 0.410 0.833 0.417 CB 1.526 14 residues pruned to eliminate duplicates Z: 6 4.033 1.720 0.538 0.368 0.600 0.600 N 1.309 6 residues pruned to eliminate duplicates Z: 12 10.487 2.032 0.417 0.293 0.909 0.364 N 1.525 12 residues pruned to eliminate duplicates Z: 12 12.482 2.048 0.454 0.360 0.909 0.455 CB 1.617 12 residues pruned to eliminate duplicates Z: 15 10.141 1.837 0.497 0.324 0.857 0.429 CB 1.396 15 residues pruned to eliminate duplicates Z: 13 9.691 1.853 0.455 0.435 0.917 0.500 CB 1.210 13 residues pruned to eliminate duplicates Z: 14 9.581 1.885 0.481 0.355 0.846 0.231 CB 1.315 14 residues pruned to eliminate duplicates Z: 10 6.481 1.741 0.527 0.282 0.778 0.444 CB 1.335 14 residues pruned to eliminate duplicates Z: 12 9.486 1.932 0.199 0.644 0.818 0.364 CB 1.318 9 residues pruned to eliminate duplicates Z: 12 13.297 1.891 0.410 0.708 0.909 0.364 CB 1.370 12 residues pruned to eliminate duplicates Z: 12 9.106 1.873 0.303 0.700 0.818 0.364 CB 1.146 12 residues pruned to eliminate duplicates Z: 15 11.029 1.859 0.164 0.639 0.929 0.500 CB 1.287 15 residues pruned to eliminate duplicates Z: 15 10.346 1.786 0.323 0.630 0.929 0.714 CB 1.116 15 residues pruned to eliminate duplicates Z: 13 8.752 1.865 0.092 0.720 0.917 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 6 6.673 2.102 0.309 0.492 0.800 0.600 CB 1.367 6 residues pruned to eliminate duplicates Z: 14 11.040 1.850 0.420 0.563 0.923 0.462 CB 1.188 13 residues pruned to eliminate duplicates Z: 14 9.560 1.820 0.211 0.656 0.923 0.462 CB 1.128 14 residues pruned to eliminate duplicates Z: 6 12.134 2.097 0.566 0.747 1.000 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 7 5.958 1.872 0.740 0.298 0.833 0.500 CB 1.124 Z: 8 7.027 1.603 0.590 0.591 0.857 0.571 N 1.114 7 residues pruned to eliminate duplicates Z: 6 14.875 1.995 0.656 0.800 1.000 1.000 CB 1.549 8 residues pruned to eliminate duplicates Z: 6 8.734 2.004 0.553 0.692 1.000 0.800 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 3.605 1.847 0.155 0.390 0.800 0.400 CB 1.062 6 residues pruned to eliminate duplicates Z: 6 4.315 1.892 0.195 0.371 1.000 0.600 CB 0.980 6 residues pruned to eliminate duplicates 6 1.802 1.912 -0.207 0.343 0.600 0.200 CB 1.051 ? Z: 15 12.172 1.843 0.503 0.626 1.000 0.429 CB 1.044 18 residues pruned to eliminate duplicates Z: 8 11.997 1.996 1.007 0.687 0.714 0.571 CB 1.336 11 residues pruned to eliminate duplicates Z: 8 6.486 1.939 0.684 0.667 0.857 0.571 CB 0.750 8 residues pruned to eliminate duplicates Z: 14 9.570 1.877 0.706 0.550 0.769 0.538 CB 1.026 14 residues pruned to eliminate duplicates Z: 9 9.981 1.837 0.645 0.566 0.875 0.500 CB 1.253 7 residues pruned to eliminate duplicates Z: 9 6.490 1.819 0.872 0.624 0.625 0.375 CB 0.959 11 residues pruned to eliminate duplicates Z: 11 7.894 1.646 0.804 0.590 0.900 0.300 CB 0.857 9 residues pruned to eliminate duplicates Z: 9 7.161 1.978 0.441 0.594 0.875 0.500 CB 0.928 9 residues pruned to eliminate duplicates Z: 9 10.460 1.851 0.249 0.662 1.000 0.625 CB 1.377 Z: 8 11.028 1.714 0.650 0.746 1.000 0.857 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 9.063 2.038 0.347 0.776 0.800 0.800 O 1.446 6 residues pruned to eliminate duplicates Z: 11 13.722 1.843 0.638 0.655 0.900 0.700 CB 1.382 34 residues pruned to eliminate duplicates Z: 9 14.512 1.828 0.567 0.778 1.000 0.875 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 13.603 1.926 0.486 0.739 1.000 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 19 13.841 1.745 1.000 0.426 0.778 0.444 N 1.299 32 residues pruned to eliminate duplicates Z: 9 11.004 1.814 0.740 0.695 0.750 0.500 CB 1.376 9 residues pruned to eliminate duplicates Z: 12 14.519 2.070 0.423 0.652 0.909 0.455 CB 1.420 12 residues pruned to eliminate duplicates Z: 11 22.039 2.271 0.645 0.836 1.000 0.900 CB 1.396 12 residues pruned to eliminate duplicates Z: 12 23.277 2.126 0.718 0.830 1.000 0.636 CB 1.445 12 residues pruned to eliminate duplicates Z: 12 19.834 2.199 0.421 0.883 0.909 0.727 CB 1.523 12 residues pruned to eliminate duplicates Z: 12 11.286 2.002 0.447 0.575 0.727 0.364 CB 1.502 12 residues pruned to eliminate duplicates Z: 14 15.253 2.006 0.722 0.596 0.846 0.462 N 1.321 14 residues pruned to eliminate duplicates Z: 13 13.953 2.035 0.555 0.715 0.917 0.583 CB 1.143 13 residues pruned to eliminate duplicates Z: 14 19.513 2.131 0.761 0.597 0.923 0.538 CB 1.424 14 residues pruned to eliminate duplicates Z: 15 21.533 2.127 0.592 0.697 1.000 0.714 CB 1.419 14 residues pruned to eliminate duplicates Z: 14 14.254 2.054 0.471 0.723 0.769 0.615 CB 1.391 14 residues pruned to eliminate duplicates Z: 14 17.598 2.131 0.434 0.711 0.923 0.769 CB 1.429 14 residues pruned to eliminate duplicates Z: 6 5.041 1.903 0.209 0.481 0.600 0.600 CB 1.665 Z: 6 4.795 2.167 -0.121 0.405 0.800 0.600 CB 1.554 4 residues pruned to eliminate duplicates Z: 7 6.634 1.860 -0.016 0.528 1.000 0.667 N 1.440 7 residues pruned to eliminate duplicates Z: 8 10.433 1.795 0.722 0.714 0.857 0.429 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 6.176 1.844 0.412 0.691 0.800 0.000 CB 1.113 6 residues pruned to eliminate duplicates Z: 9 4.886 1.962 0.103 0.453 0.625 0.375 CB 1.340 9 residues pruned to eliminate duplicates Z: 10 9.122 1.965 0.284 0.705 0.778 0.333 CB 1.286 9 residues pruned to eliminate duplicates Z: 9 7.640 1.526 0.531 0.719 1.000 0.375 CB 0.949 7 residues pruned to eliminate duplicates Z: 8 13.216 1.794 0.491 0.811 1.000 0.571 N 1.423 9 residues pruned to eliminate duplicates Z: 9 11.476 2.106 0.182 0.740 1.000 0.750 CB 1.315 9 residues pruned to eliminate duplicates Z: 10 11.543 2.058 0.314 0.597 1.000 0.556 CB 1.297 10 residues pruned to eliminate duplicates Z: 8 12.010 2.150 0.351 0.679 0.857 0.714 CB 1.547 8 residues pruned to eliminate duplicates Z: 11 8.500 1.950 0.451 0.764 0.900 0.700 CB 0.835 11 residues pruned to eliminate duplicates Z: 11 10.818 2.043 0.341 0.559 0.800 0.500 CB 1.474 11 residues pruned to eliminate duplicates Z: 10 11.814 1.950 0.329 0.774 0.889 0.444 CB 1.341 10 residues pruned to eliminate duplicates Z: 12 9.501 1.945 0.514 0.674 0.818 0.455 CB 1.012 12 residues pruned to eliminate duplicates Z: 11 11.976 2.017 0.491 0.739 1.000 0.500 CB 1.017 11 residues pruned to eliminate duplicates Z: 12 12.393 1.994 0.413 0.850 1.000 0.818 CB 0.983 12 residues pruned to eliminate duplicates Z: 12 11.163 2.029 0.260 0.809 1.000 0.636 CB 1.006 12 residues pruned to eliminate duplicates Z: 6 7.656 1.956 0.232 0.590 1.000 0.800 N 1.303 Z: 10 12.512 1.803 0.417 0.776 1.000 0.556 CA 1.280 6 residues pruned to eliminate duplicates Z: 13 10.626 1.776 0.551 0.645 0.833 0.667 CB 1.167 11 residues pruned to eliminate duplicates Z: 14 7.820 1.663 0.524 0.656 0.769 0.615 CB 0.962 13 residues pruned to eliminate duplicates Z: 14 10.183 1.677 0.353 0.723 0.923 0.615 CB 1.102 14 residues pruned to eliminate duplicates Z: 10 13.025 1.795 0.634 0.750 0.889 0.667 N 1.332 10 residues pruned to eliminate duplicates Z: 14 6.006 1.617 0.577 0.269 0.692 0.154 N 1.227 12 residues pruned to eliminate duplicates Z: 13 12.363 1.847 0.370 0.696 0.917 0.583 CB 1.287 13 residues pruned to eliminate duplicates Z: 8 7.535 1.720 0.735 0.568 0.714 0.286 CB 1.251 8 residues pruned to eliminate duplicates Z: 11 7.469 1.791 0.634 0.590 0.600 0.200 N 1.235 11 residues pruned to eliminate duplicates Z: 13 7.091 1.767 0.355 0.503 0.750 0.333 N 1.136 13 residues pruned to eliminate duplicates Z: 9 5.860 1.771 0.341 0.501 0.750 0.125 CB 1.162 8 residues pruned to eliminate duplicates Z: 6 5.387 1.854 0.140 0.826 0.800 0.400 N 1.075 7 residues pruned to eliminate duplicates Z: 6 3.854 1.688 0.015 0.727 0.800 0.600 N 1.025 6 residues pruned to eliminate duplicates Z: 8 3.811 1.710 0.224 0.415 0.714 0.429 CB 1.053 7 residues pruned to eliminate duplicates Z: 11 6.760 1.585 0.117 0.754 0.800 0.700 N 1.204 10 residues pruned to eliminate duplicates Z: 8 4.446 1.657 -0.075 0.681 0.714 0.286 CB 1.300 8 residues pruned to eliminate duplicates Z: 10 3.087 1.398 0.889 0.235 0.667 0.111 CB 0.796 7 residues pruned to eliminate duplicates Z: 8 4.175 1.588 0.462 0.373 0.714 0.143 CB 1.090 8 residues pruned to eliminate duplicates Z: 8 6.940 2.102 0.191 0.547 0.857 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 10 14.000 1.977 0.616 0.748 0.889 0.556 N 1.317 10 residues pruned to eliminate duplicates Z: 12 15.208 2.183 0.461 0.696 0.818 0.364 CB 1.470 20 residues pruned to eliminate duplicates Z: 7 9.018 2.230 0.179 0.807 0.833 0.500 CB 1.286 7 residues pruned to eliminate duplicates Z: 16 12.132 1.941 0.555 0.545 0.667 0.400 CB 1.490 16 residues pruned to eliminate duplicates Z: 14 12.725 2.066 0.751 0.562 0.769 0.538 CB 1.193 14 residues pruned to eliminate duplicates Z: 14 17.095 2.139 0.760 0.653 0.846 0.308 CB 1.291 14 residues pruned to eliminate duplicates Z: 10 17.059 1.936 1.004 0.778 0.889 0.556 CB 1.290 10 residues pruned to eliminate duplicates Z: 9 20.928 2.064 1.018 0.849 0.875 0.500 N 1.504 9 residues pruned to eliminate duplicates Z: 14 7.320 1.935 0.244 0.480 0.692 0.538 CB 1.243 20 residues pruned to eliminate duplicates Z: 8 2.431 1.762 0.306 0.673 0.429 0.286 CB 0.794 Z: 7 7.802 1.832 0.477 0.837 0.833 0.500 CB 1.056 8 residues pruned to eliminate duplicates Z: 6 3.268 1.411 0.440 0.267 1.000 0.600 N 0.938 Z: 11 11.098 1.841 0.598 0.773 0.800 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 11 16.449 1.808 0.903 0.681 0.900 0.400 CB 1.423 19 residues pruned to eliminate duplicates Z: 11 14.643 1.800 0.812 0.700 0.900 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 10 11.080 1.983 0.672 0.523 0.889 0.444 CB 1.226 10 residues pruned to eliminate duplicates Z: 9 12.899 2.073 0.789 0.654 0.875 0.625 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 10.403 1.824 0.728 0.665 0.800 0.400 CB 1.119 11 residues pruned to eliminate duplicates Z: 9 10.039 1.943 0.809 0.650 0.875 0.750 CB 1.003 9 residues pruned to eliminate duplicates Z: 17 5.384 1.699 0.130 0.311 0.812 0.375 CB 1.064 12 residues pruned to eliminate duplicates Z: 9 6.111 1.554 0.621 0.531 0.875 0.375 N 0.950 9 residues pruned to eliminate duplicates Z: 14 6.491 1.832 0.277 0.265 0.692 0.231 N 1.453 14 residues pruned to eliminate duplicates Z: 8 4.417 1.591 0.126 0.534 0.857 0.429 N 1.051 8 residues pruned to eliminate duplicates Z: 15 6.214 1.855 0.203 0.269 0.714 0.357 CB 1.354 15 residues pruned to eliminate duplicates Z: 15 6.192 1.867 0.213 0.216 0.714 0.214 CB 1.430 15 residues pruned to eliminate duplicates Z: 13 4.797 1.831 0.196 0.229 0.750 0.250 CB 1.156 13 residues pruned to eliminate duplicates Z: 9 6.167 1.931 0.380 0.203 0.750 0.375 N 1.551 8 residues pruned to eliminate duplicates Z: 8 6.541 1.686 0.144 0.500 1.000 0.571 CB 1.282 7 residues pruned to eliminate duplicates 418 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 9 D: 6 E: 8 F: 7 G: 7 H: 9 I: 8 J: 6 K: 7 L: 9 M: 8 N: 8 O: 7 P: 11 Q: 20 R: 8 S: 10 T: 11 U: 7 V: 11 W: 10 X: 10 Y: 11 Z: 12 Z: 14 Z: 6 Z: 15 Z: 20 Z: 15 Z: 10 Z: 13 Z: 15 Z: 13 Z: 15 Z: 14 Z: 6 Z: 9 Z: 16 CC for partial structure against native data = 14.51 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.498, Connect. = 0.665 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.715 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.731 for dens.mod. cycle 6 = 0.300, Contrast = 0.585, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.582, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.742 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4210 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 933 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.291 2.016 0.434 0.718 0.900 0.800 CB 1.126 B: 7 12.390 1.948 0.252 0.848 1.000 0.833 CB 1.539 C: 8 3.998 2.060 1.381 0.810 0.714 0.429 CB 0.329 D: 13 17.026 2.038 0.626 0.837 0.917 0.583 CB 1.210 11 residues pruned to eliminate duplicates E: 9 9.525 2.176 0.347 0.729 0.750 0.750 CB 1.246 F: 8 9.815 2.130 0.252 0.841 0.857 0.714 CB 1.210 G: 9 17.872 2.214 0.595 0.849 0.875 0.750 CB 1.516 11 residues pruned to eliminate duplicates H: 6 7.683 1.801 0.447 0.749 1.000 0.800 CB 1.056 6 residues pruned to eliminate duplicates I: 9 11.959 2.291 0.524 0.812 0.750 0.500 CB 1.231 9 residues pruned to eliminate duplicates J: 10 5.472 1.881 0.560 0.375 0.778 0.444 CB 0.913 K: 7 6.192 2.081 0.674 0.862 0.833 0.667 CB 0.639 7 residues pruned to eliminate duplicates L: 6 7.183 1.850 0.634 0.446 0.800 0.400 CB 1.404 M: 14 8.083 1.819 0.501 0.341 0.846 0.462 CB 1.155 10 residues pruned to eliminate duplicates N: 10 8.745 1.868 0.482 0.760 0.778 0.556 CB 1.075 O: 15 6.993 1.813 0.157 0.349 0.857 0.500 CB 1.223 P: 7 16.375 2.139 0.721 0.684 1.000 0.500 CB 1.534 Q: 12 7.746 1.704 0.154 0.595 0.909 0.636 CB 1.194 R: 7 7.428 1.684 0.975 0.526 0.833 0.500 CB 1.067 S: 9 8.222 2.033 0.411 0.562 0.875 0.500 CB 1.091 9 residues pruned to eliminate duplicates T: 6 4.677 1.912 -0.023 0.682 0.800 0.800 CB 1.185 U: 11 12.673 1.932 0.505 0.445 0.900 0.300 CB 1.621 9 residues pruned to eliminate duplicates V: 8 5.164 1.943 0.146 0.430 0.571 0.571 CB 1.650 W: 12 5.455 1.775 0.281 0.247 0.818 0.273 CB 1.184 X: 10 3.619 1.791 0.239 0.196 0.556 0.222 O 1.406 Y: 7 17.052 2.301 0.682 0.872 1.000 1.000 CB 1.311 7 residues pruned to eliminate duplicates Z: 9 4.234 1.563 0.550 0.485 0.625 0.375 CB 1.003 9 residues pruned to eliminate duplicates Z: 9 9.914 1.970 0.599 0.829 0.875 0.625 CB 0.957 Z: 9 10.562 1.871 0.434 0.495 0.875 0.375 N 1.599 9 residues pruned to eliminate duplicates Z: 18 7.853 2.045 -0.038 0.487 0.824 0.471 CB 1.191 15 residues pruned to eliminate duplicates Z: 9 5.247 1.727 0.385 0.554 0.875 0.750 CB 0.841 9 residues pruned to eliminate duplicates Z: 12 9.643 2.045 0.351 0.434 0.818 0.636 CB 1.377 13 residues pruned to eliminate duplicates Z: 6 11.050 1.990 0.752 0.783 1.000 0.600 CB 1.105 Z: 9 4.165 1.750 0.267 0.381 0.625 0.500 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 6.633 1.986 0.248 0.567 1.000 0.600 CB 1.122 Z: 6 5.156 1.867 0.710 0.350 0.600 0.400 CB 1.416 7 residues pruned to eliminate duplicates Z: 16 8.863 2.035 0.145 0.456 0.867 0.267 CB 1.185 18 residues pruned to eliminate duplicates Z: 13 12.109 2.033 0.378 0.445 0.917 0.583 CB 1.440 12 residues pruned to eliminate duplicates Z: 20 8.949 1.850 0.704 0.397 0.737 0.421 CB 0.985 20 residues pruned to eliminate duplicates Z: 9 5.794 1.889 0.361 0.830 0.875 0.625 CB 0.685 8 residues pruned to eliminate duplicates Z: 12 7.836 1.811 0.518 0.553 0.727 0.455 CB 1.122 12 residues pruned to eliminate duplicates Z: 7 9.583 1.713 0.279 0.742 1.000 0.833 N 1.438 Z: 13 9.157 2.020 0.127 0.386 0.917 0.583 CB 1.430 13 residues pruned to eliminate duplicates Z: 8 6.948 2.079 0.459 0.597 0.714 0.571 CB 1.105 8 residues pruned to eliminate duplicates Z: 6 4.781 1.756 0.267 0.560 1.000 0.800 CB 0.907 Z: 9 7.302 1.907 0.883 0.618 0.875 0.625 CB 0.735 Z: 7 14.783 2.243 0.560 0.799 1.000 0.500 CB 1.328 9 residues pruned to eliminate duplicates Z: 9 7.560 1.865 0.453 0.452 0.750 0.500 CB 1.382 Z: 7 3.205 1.690 -0.300 0.719 0.833 0.667 CB 1.089 Z: 12 3.707 1.530 0.660 0.254 0.636 0.273 N 0.917 Z: 10 11.356 2.052 0.161 0.615 0.889 0.556 CB 1.604 10 residues pruned to eliminate duplicates Z: 6 6.475 1.626 0.467 0.736 1.000 0.600 N 0.981 Z: 9 7.766 1.857 0.488 0.463 0.875 0.375 N 1.179 Z: 7 14.777 2.022 0.797 0.852 1.000 1.000 CB 1.228 7 residues pruned to eliminate duplicates Z: 8 6.374 1.796 0.179 0.577 0.857 0.429 N 1.233 Z: 8 6.813 1.690 0.378 0.739 0.857 0.714 O 1.042 7 residues pruned to eliminate duplicates Z: 8 10.446 2.205 0.156 0.843 0.857 0.857 CB 1.346 7 residues pruned to eliminate duplicates Z: 7 6.005 1.816 0.479 0.531 0.833 0.333 CB 1.062 Z: 7 7.080 1.862 0.213 0.722 0.833 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 12 11.566 2.063 0.359 0.454 0.909 0.545 CB 1.434 8 residues pruned to eliminate duplicates Z: 7 11.476 1.833 0.737 0.764 1.000 0.833 CB 1.164 7 residues pruned to eliminate duplicates Z: 7 18.501 2.226 0.437 0.810 1.000 0.667 CB 1.803 7 residues pruned to eliminate duplicates Z: 10 6.419 1.828 0.593 0.631 0.889 0.444 CB 0.731 Z: 6 9.510 2.076 0.515 0.805 1.000 0.600 CB 1.036 Z: 11 5.043 1.743 0.144 0.339 0.800 0.400 N 1.192 9 residues pruned to eliminate duplicates 6 0.947 1.920 -0.146 0.822 1.000 0.600 CB 0.195 ? Z: 8 6.837 1.826 0.349 0.805 1.000 0.857 CB 0.804 Z: 12 6.000 1.948 0.581 0.383 0.636 0.364 CB 1.045 12 residues pruned to eliminate duplicates Z: 10 5.437 1.833 0.225 0.443 0.889 0.444 CB 0.962 10 residues pruned to eliminate duplicates Z: 8 16.110 2.001 0.441 0.882 1.000 0.857 N 1.529 8 residues pruned to eliminate duplicates Z: 7 2.369 1.715 0.230 0.360 0.833 0.500 CB 0.640 7 residues pruned to eliminate duplicates Z: 9 6.412 1.794 0.641 0.579 0.500 0.375 CB 1.427 6 1.165 2.003 0.087 0.283 0.600 0.400 CB 0.509 ? Z: 9 3.534 1.632 0.296 0.217 0.625 0.375 O 1.319 Z: 12 5.147 1.997 -0.041 0.451 0.818 0.455 CB 1.041 12 residues pruned to eliminate duplicates Z: 9 3.843 1.402 0.486 0.356 0.750 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 9 8.023 1.550 0.843 0.529 0.875 0.375 N 1.102 Z: 10 5.406 1.898 0.267 0.361 0.778 0.333 CB 1.120 10 residues pruned to eliminate duplicates Z: 8 9.190 1.991 0.425 0.756 0.857 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 7 3.921 1.587 0.376 0.687 0.833 0.500 CB 0.742 Z: 9 5.290 1.632 0.000 0.639 0.875 0.625 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 7.811 1.935 0.552 0.496 1.000 0.667 CB 1.066 Z: 7 3.458 1.631 0.679 0.461 0.500 0.333 N 1.073 Z: 6 5.477 1.604 0.527 0.791 0.600 0.600 N 1.290 Z: 6 2.004 1.191 0.361 0.613 1.000 0.800 CB 0.497 Z: 13 7.669 1.829 0.147 0.420 1.000 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 12 4.502 1.636 0.461 0.244 0.727 0.182 CB 1.050 Z: 6 3.769 1.629 0.452 0.636 1.000 0.800 CB 0.627 6 residues pruned to eliminate duplicates Z: 7 4.616 1.400 1.034 0.397 0.833 0.333 N 0.885 Z: 8 5.165 1.855 0.452 0.522 0.714 0.571 CB 0.993 8 residues pruned to eliminate duplicates Z: 7 4.637 1.726 0.424 0.241 0.833 0.500 CB 1.247 Z: 6 6.814 1.645 0.284 0.595 1.000 0.800 N 1.318 Z: 10 6.497 1.608 0.624 0.663 0.889 0.444 CB 0.802 6 residues pruned to eliminate duplicates Z: 12 2.845 1.270 0.460 0.140 0.727 0.364 N 0.994 Z: 13 10.415 1.975 0.312 0.524 0.833 0.667 CB 1.359 13 residues pruned to eliminate duplicates Z: 7 3.506 1.731 -0.302 0.485 1.000 0.667 CB 1.203 Z: 8 11.356 1.896 0.570 0.773 0.857 0.714 CB 1.321 8 residues pruned to eliminate duplicates Z: 7 4.966 1.765 0.161 0.539 0.833 0.667 CB 1.143 7 residues pruned to eliminate duplicates 6 1.601 1.304 0.267 0.482 0.800 0.600 CB 0.552 ? Z: 8 3.813 1.649 0.465 0.454 0.714 0.286 CB 0.875 Z: 8 10.589 1.920 0.501 0.751 0.857 0.714 N 1.295 7 residues pruned to eliminate duplicates 6 1.081 1.370 0.220 0.297 0.600 0.600 N 0.604 ? Z: 12 4.517 1.315 0.373 0.451 1.000 0.545 CB 0.793 Z: 10 2.331 1.516 0.166 0.241 0.667 0.333 N 0.891 Z: 10 11.269 1.853 0.273 0.872 1.000 0.889 CB 1.160 Z: 8 3.504 1.749 0.286 0.413 0.571 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 7 8.780 1.746 0.565 0.684 1.000 0.500 N 1.108 Z: 7 5.354 1.643 0.334 0.739 1.000 0.500 CB 0.805 8 residues pruned to eliminate duplicates Z: 16 6.910 1.973 0.235 0.400 0.667 0.267 CB 1.220 Z: 7 5.985 1.660 0.479 0.355 1.000 0.833 O 1.164 7 residues pruned to eliminate duplicates Z: 9 4.997 1.771 -0.028 0.605 0.875 0.625 CB 1.062 Z: 6 4.439 1.713 0.257 0.366 0.800 0.400 CA 1.331 Z: 12 8.713 1.555 0.354 0.720 0.818 0.545 O 1.250 7 residues pruned to eliminate duplicates Z: 6 9.180 1.918 0.502 0.851 1.000 0.600 CB 1.055 Z: 6 3.921 2.105 0.176 0.517 0.600 0.400 CB 1.161 6 residues pruned to eliminate duplicates Z: 11 6.710 1.764 0.431 0.808 0.900 0.500 CB 0.714 Z: 7 10.416 1.625 0.488 0.846 1.000 0.667 CB 1.307 Z: 8 5.496 1.592 0.628 0.286 0.857 0.714 CB 1.190 Z: 7 6.409 1.426 0.996 0.526 0.833 0.833 CB 1.075 Z: 9 5.071 1.729 0.363 0.793 1.000 0.750 CB 0.588 8 residues pruned to eliminate duplicates Z: 8 7.480 1.678 0.134 0.777 1.000 0.571 O 1.164 Z: 6 7.692 1.921 0.340 0.839 1.000 1.000 CB 0.998 Z: 6 4.956 1.532 0.574 0.389 0.800 0.400 CB 1.292 6 residues pruned to eliminate duplicates Z: 8 5.369 1.467 0.450 0.447 0.857 0.429 N 1.175 Z: 9 9.925 1.455 0.753 0.896 1.000 1.000 CB 0.985 6 residues pruned to eliminate duplicates Z: 6 6.227 1.469 0.650 0.849 1.000 1.000 CB 0.852 Z: 9 4.173 1.427 0.224 0.615 1.000 0.750 CB 0.758 Z: 9 6.319 1.717 0.414 0.433 0.750 0.375 CB 1.315 10 residues pruned to eliminate duplicates Z: 9 3.237 1.633 0.515 0.243 0.625 0.250 CB 0.996 7 residues pruned to eliminate duplicates 6 1.063 1.582 -0.125 0.419 0.800 0.400 CB 0.467 ? Z: 9 4.081 1.763 0.212 0.346 0.750 0.375 CB 1.064 Z: 7 3.041 1.265 0.573 0.447 0.833 0.500 CB 0.791 Z: 6 5.759 1.410 0.173 0.860 1.000 1.000 CB 1.145 Z: 7 3.277 1.450 0.904 0.737 0.500 0.500 CB 0.783 Z: 14 7.419 1.963 0.323 0.320 0.769 0.462 CB 1.256 15 residues pruned to eliminate duplicates Z: 6 5.204 1.764 0.164 0.734 0.800 0.800 CB 1.149 Z: 7 10.017 1.644 0.466 0.765 1.000 0.333 CB 1.341 7 residues pruned to eliminate duplicates Z: 10 4.673 1.993 0.162 0.263 0.778 0.333 CB 1.134 10 residues pruned to eliminate duplicates Z: 10 5.007 1.902 0.369 0.566 0.778 0.556 CB 0.773 10 residues pruned to eliminate duplicates Z: 14 6.874 1.751 0.234 0.448 0.692 0.538 CB 1.345 12 residues pruned to eliminate duplicates Z: 7 4.911 1.592 0.282 0.288 1.000 0.333 O 1.246 Z: 12 4.755 1.891 0.289 0.160 0.727 0.273 CB 1.224 12 residues pruned to eliminate duplicates Z: 12 3.682 1.265 0.704 0.161 0.818 0.636 C 0.953 Z: 6 3.520 1.663 0.091 0.754 1.000 0.600 CB 0.692 5 residues pruned to eliminate duplicates Z: 7 3.184 1.494 0.394 0.333 0.667 0.333 O 1.124 Z: 6 5.034 1.892 0.050 0.552 0.800 0.200 O 1.345 Z: 10 6.971 1.689 0.431 0.445 0.889 0.333 N 1.145 Z: 8 6.899 2.126 0.802 0.390 0.571 0.143 N 1.339 8 residues pruned to eliminate duplicates Z: 13 6.043 1.865 0.200 0.209 0.750 0.417 N 1.467 13 residues pruned to eliminate duplicates Z: 6 2.790 1.399 -0.032 0.635 1.000 0.400 CB 0.812 Z: 6 3.276 1.104 0.493 0.731 1.000 0.800 CB 0.722 Z: 8 4.603 1.395 0.575 0.596 0.857 0.286 CB 0.843 Z: 9 8.700 1.745 0.355 0.552 1.000 0.750 CB 1.237 Z: 8 5.922 1.590 0.650 0.470 0.714 0.571 CB 1.231 6 1.370 1.083 0.538 0.568 0.800 0.400 CB 0.431 ? Z: 6 3.793 1.487 0.368 0.486 0.800 0.800 N 1.057 Z: 8 6.415 1.588 0.665 0.409 0.857 0.571 N 1.176 Z: 6 3.181 1.896 -0.084 0.563 0.800 0.400 CB 0.964 Z: 6 2.354 1.330 0.607 0.560 0.600 0.600 CB 0.775 Z: 14 9.999 2.052 0.018 0.612 0.846 0.462 CB 1.410 14 residues pruned to eliminate duplicates Z: 10 10.286 1.754 0.421 0.793 0.889 0.667 CB 1.197 9 residues pruned to eliminate duplicates Z: 7 10.438 1.846 0.521 0.805 1.000 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 8 4.493 1.760 0.144 0.451 0.714 0.571 N 1.242 Z: 7 8.193 1.447 0.868 0.569 1.000 0.500 CB 1.158 6 1.662 1.405 0.514 0.417 0.800 0.600 CB 0.476 ? Z: 10 7.974 1.794 0.309 0.660 1.000 0.444 CB 0.976 10 residues pruned to eliminate duplicates Z: 6 4.577 1.804 0.492 0.544 0.800 0.600 CB 0.911 8 residues pruned to eliminate duplicates Z: 12 10.391 2.016 0.333 0.470 0.909 0.364 CB 1.323 18 residues pruned to eliminate duplicates Z: 9 4.489 1.633 0.493 0.235 0.750 0.375 CB 1.180 Z: 8 2.237 1.266 0.304 0.333 0.714 0.571 CB 0.862 Z: 8 6.939 1.506 0.743 0.842 0.857 0.714 CB 0.869 8 residues pruned to eliminate duplicates Z: 6 5.859 1.762 0.166 0.542 1.000 0.600 N 1.225 6 residues pruned to eliminate duplicates 6 1.472 1.313 0.219 0.302 0.600 0.400 N 0.854 ? Z: 8 2.185 1.570 0.221 0.210 0.714 0.286 CB 0.850 Z: 11 7.118 1.400 0.424 0.836 0.900 0.500 N 0.939 6 1.967 1.054 0.598 0.283 0.800 0.600 C 0.834 ? Z: 8 2.803 1.602 0.210 0.289 0.571 0.286 O 1.213 Z: 9 4.155 1.551 0.597 0.581 0.750 0.500 CB 0.731 Z: 9 5.249 1.791 0.049 0.740 0.875 0.500 CB 0.910 9 residues pruned to eliminate duplicates Z: 11 9.137 1.916 0.309 0.589 0.800 0.700 CB 1.322 11 residues pruned to eliminate duplicates Z: 6 2.179 1.247 0.461 0.413 0.800 0.600 CB 0.733 Z: 13 21.927 2.038 0.792 0.878 0.917 0.833 CB 1.372 15 residues pruned to eliminate duplicates Z: 6 2.681 1.641 0.179 0.400 0.600 0.400 CB 1.147 6 residues pruned to eliminate duplicates 6 0.746 1.303 0.126 0.477 0.600 0.600 CB 0.388 ? Z: 7 4.521 1.286 0.330 0.630 1.000 0.500 N 0.955 7 1.605 1.398 0.401 0.152 0.500 0.500 CB 1.025 ? Z: 10 4.149 1.260 0.246 0.723 0.778 0.556 N 0.926 6 0.320 1.421 0.629 0.299 0.800 0.400 CB 0.097 ? 6 1.622 1.243 0.320 0.127 0.800 0.400 CB 0.882 ? Z: 8 4.115 1.598 0.274 0.326 0.714 0.429 CB 1.295 Z: 8 2.753 1.247 0.288 0.608 0.714 0.429 CB 0.819 7 1.859 1.265 0.237 0.516 0.667 0.167 O 0.716 ? Z: 9 5.311 1.748 0.493 0.399 0.625 0.375 CB 1.281 9 residues pruned to eliminate duplicates Z: 11 6.464 1.771 0.302 0.504 0.800 0.500 N 1.104 Z: 7 4.336 1.609 0.409 0.296 0.833 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 6 2.430 1.553 1.048 0.690 0.800 0.600 CB 0.359 Z: 11 2.018 1.353 0.337 0.233 0.600 0.400 CB 0.803 Z: 12 4.565 1.667 0.502 0.402 0.545 0.273 CB 1.117 12 residues pruned to eliminate duplicates Z: 6 5.047 1.689 0.761 0.441 0.800 0.400 N 1.007 6 residues pruned to eliminate duplicates Z: 11 7.643 1.915 0.682 0.508 1.000 0.300 CB 0.745 9 residues pruned to eliminate duplicates Z: 7 3.731 1.380 0.400 0.554 0.833 0.333 CB 0.898 Z: 8 12.359 2.021 0.510 0.855 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates Z: 10 4.956 1.510 0.461 0.416 0.667 0.444 CB 1.225 Z: 7 3.225 1.625 0.137 0.366 0.667 0.500 CB 1.234 Z: 8 3.915 1.485 0.465 0.253 0.857 0.286 O 1.053 8 residues pruned to eliminate duplicates 6 0.940 1.483 0.081 0.118 0.400 0.200 CB 1.061 ? 7 1.607 1.565 0.186 0.170 0.667 0.333 CB 0.791 ? Z: 17 5.878 1.538 0.233 0.362 0.750 0.250 N 1.199 7 residues pruned to eliminate duplicates Z: 14 5.133 1.524 0.150 0.440 0.769 0.462 N 1.122 15 residues pruned to eliminate duplicates Z: 6 2.304 0.975 1.095 0.612 0.600 0.600 CA 0.756 Z: 10 9.457 2.080 0.706 0.679 0.667 0.222 CB 1.130 Z: 14 5.072 1.606 0.277 0.294 0.692 0.385 CB 1.248 8 residues pruned to eliminate duplicates Z: 18 4.013 1.525 0.260 0.402 0.647 0.294 CB 0.868 18 residues pruned to eliminate duplicates Z: 12 3.766 1.605 0.358 0.396 0.636 0.273 CB 0.914 12 residues pruned to eliminate duplicates Z: 6 2.338 1.643 0.391 0.123 0.600 0.200 O 1.225 Z: 8 3.669 1.646 0.040 0.414 0.857 0.571 CB 1.034 9 residues pruned to eliminate duplicates Z: 6 2.198 1.379 0.151 0.296 0.800 0.600 O 0.972 Using tripeptides from previous cycle as seeds Z: 16 4.611 1.443 0.532 0.270 0.667 0.267 CB 1.050 Z: 8 3.579 1.323 0.225 0.595 0.857 0.571 N 0.890 8 residues pruned to eliminate duplicates Z: 6 3.921 1.461 0.125 0.340 1.000 0.200 O 1.270 Z: 6 6.374 1.515 0.207 0.766 1.000 0.600 O 1.232 Z: 8 3.571 1.236 0.181 0.577 0.857 0.571 N 1.002 6 1.222 1.141 0.541 0.491 0.600 0.200 CB 0.523 ? Z: 6 3.234 1.132 0.112 0.764 1.000 0.400 C 0.909 4 residues pruned to eliminate duplicates Z: 7 2.574 1.236 0.116 0.788 0.833 0.333 CB 0.710 7 residues pruned to eliminate duplicates Z: 8 4.839 1.548 0.680 0.554 0.714 0.429 CB 0.935 Z: 7 3.694 1.347 0.327 0.342 1.000 0.333 O 1.002 7 residues pruned to eliminate duplicates Z: 6 3.623 1.548 0.526 0.264 0.800 0.200 CB 1.123 6 residues pruned to eliminate duplicates Z: 8 3.687 1.781 0.141 0.181 0.857 0.286 CB 1.175 8 residues pruned to eliminate duplicates Z: 7 5.023 1.744 0.376 0.275 0.833 0.500 O 1.323 7 residues pruned to eliminate duplicates Z: 7 15.385 1.941 0.447 0.854 1.000 0.833 CB 1.651 8 residues pruned to eliminate duplicates Z: 7 11.298 1.926 0.182 0.817 1.000 0.667 CB 1.540 7 residues pruned to eliminate duplicates Z: 8 13.084 1.803 0.282 0.884 1.000 0.857 N 1.545 8 residues pruned to eliminate duplicates Z: 8 15.689 1.823 0.574 0.811 1.000 0.571 CB 1.576 8 residues pruned to eliminate duplicates Z: 8 11.009 1.805 0.156 0.863 1.000 0.714 N 1.462 8 residues pruned to eliminate duplicates 7 1.929 1.069 0.480 0.372 0.667 0.333 CB 0.855 ? Z: 7 4.905 1.704 0.463 0.438 1.000 0.667 CB 0.857 Z: 6 3.578 1.380 1.042 0.286 0.800 0.600 CA 0.903 5 residues pruned to eliminate duplicates Z: 6 3.833 1.487 0.443 0.638 0.800 0.200 N 0.877 Z: 6 8.864 1.741 0.321 0.700 1.000 0.800 N 1.437 Z: 6 5.270 1.607 0.063 0.780 1.000 0.600 N 1.079 5 residues pruned to eliminate duplicates Z: 6 4.693 1.509 0.400 0.695 1.000 0.600 N 0.831 6 residues pruned to eliminate duplicates Z: 9 5.688 1.543 0.777 0.296 0.875 0.500 CB 1.053 8 residues pruned to eliminate duplicates Z: 7 7.799 1.679 0.335 0.741 1.000 0.667 CB 1.144 7 residues pruned to eliminate duplicates Z: 8 4.628 1.477 0.453 0.457 0.714 0.571 CB 1.192 8 residues pruned to eliminate duplicates Z: 7 7.570 1.715 0.636 0.547 0.833 0.333 CB 1.262 7 residues pruned to eliminate duplicates Z: 8 7.965 1.756 0.083 0.649 1.000 0.571 O 1.378 Z: 9 10.784 2.118 0.532 0.794 0.875 0.875 CB 1.038 13 residues pruned to eliminate duplicates Z: 8 11.862 2.158 0.765 0.831 0.857 0.857 CB 1.032 8 residues pruned to eliminate duplicates Z: 8 7.425 2.291 0.154 0.574 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 7.082 2.176 0.459 0.523 0.750 0.625 CB 1.028 9 residues pruned to eliminate duplicates Z: 18 15.406 2.199 0.433 0.503 0.882 0.588 CB 1.340 18 residues pruned to eliminate duplicates Z: 19 12.839 2.175 0.530 0.467 0.778 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 19 16.806 2.180 0.501 0.519 0.889 0.611 CB 1.336 34 residues pruned to eliminate duplicates Z: 6 5.733 1.747 0.618 0.574 1.000 0.600 CB 0.845 5 residues pruned to eliminate duplicates Z: 9 3.366 1.768 0.421 0.217 0.500 0.250 N 1.320 9 residues pruned to eliminate duplicates Z: 20 14.876 2.117 0.499 0.455 0.895 0.526 CB 1.258 20 residues pruned to eliminate duplicates Z: 11 11.407 2.098 0.331 0.581 0.800 0.600 CB 1.494 12 residues pruned to eliminate duplicates Z: 9 10.606 1.740 0.611 0.514 0.875 0.625 O 1.508 Z: 8 8.969 1.854 0.412 0.500 0.857 0.571 CB 1.510 8 residues pruned to eliminate duplicates Z: 8 9.542 1.772 0.523 0.632 0.857 0.429 O 1.377 8 residues pruned to eliminate duplicates Z: 8 6.380 1.833 0.524 0.388 0.714 0.571 CB 1.361 8 residues pruned to eliminate duplicates Z: 6 4.880 1.920 0.564 0.397 0.600 0.400 CB 1.350 Z: 6 10.045 2.185 0.266 0.696 1.000 0.400 CB 1.359 5 residues pruned to eliminate duplicates Z: 6 6.830 2.087 0.370 0.737 0.800 0.200 CB 1.080 6 residues pruned to eliminate duplicates Z: 8 7.525 2.097 0.130 0.484 1.000 0.286 CB 1.221 6 residues pruned to eliminate duplicates Z: 6 9.695 2.114 0.329 0.804 1.000 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 8 7.115 1.970 0.251 0.633 0.857 0.429 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 6.278 2.034 0.129 0.610 0.750 0.375 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 7.937 2.050 0.460 0.783 1.000 0.600 CB 0.925 5 residues pruned to eliminate duplicates Z: 7 7.805 1.937 0.166 0.649 1.000 0.500 CB 1.228 7 residues pruned to eliminate duplicates Z: 10 5.168 1.595 0.653 0.471 0.778 0.333 CB 0.865 10 residues pruned to eliminate duplicates Z: 10 8.182 1.887 0.427 0.708 1.000 0.444 CB 0.838 10 residues pruned to eliminate duplicates Z: 6 4.253 1.622 0.443 0.515 1.000 0.200 N 0.800 Z: 7 9.102 1.565 0.332 0.779 1.000 0.333 O 1.393 5 residues pruned to eliminate duplicates Z: 8 7.300 1.429 0.488 0.833 0.857 0.571 N 1.136 8 residues pruned to eliminate duplicates Z: 8 5.651 1.389 0.566 0.852 0.857 0.714 N 0.847 7 residues pruned to eliminate duplicates Z: 6 4.719 1.575 0.722 0.553 0.600 0.200 CB 1.232 Z: 8 7.567 1.699 0.649 0.725 0.857 0.571 CB 0.973 14 residues pruned to eliminate duplicates Z: 7 8.439 1.719 1.195 0.574 0.833 0.167 CB 1.021 Z: 7 7.440 1.795 0.725 0.702 0.833 0.500 CB 0.979 8 residues pruned to eliminate duplicates Z: 9 9.266 1.671 0.803 0.618 0.875 0.375 CB 1.111 14 residues pruned to eliminate duplicates Z: 7 3.982 1.571 0.341 0.524 0.833 0.500 CB 0.904 Z: 7 3.110 1.749 0.341 0.590 0.833 0.333 CB 0.596 14 residues pruned to eliminate duplicates Z: 8 5.808 1.762 0.511 0.674 0.857 0.429 CB 0.819 8 residues pruned to eliminate duplicates Z: 6 5.807 2.141 -0.290 0.742 1.000 0.600 CB 1.377 10 residues pruned to eliminate duplicates Z: 10 12.336 2.093 0.302 0.781 0.778 0.556 CB 1.515 10 residues pruned to eliminate duplicates Z: 9 11.814 2.157 0.177 0.745 0.875 0.500 CB 1.511 10 residues pruned to eliminate duplicates Z: 9 9.230 2.110 0.204 0.779 0.875 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 10.066 2.344 0.219 0.776 0.714 0.286 CB 1.461 8 residues pruned to eliminate duplicates Z: 7 11.205 2.276 0.360 0.820 0.833 0.333 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 15.378 2.230 0.285 0.801 1.000 0.250 CB 1.459 9 residues pruned to eliminate duplicates Z: 7 7.089 1.637 0.370 0.752 1.000 0.833 O 1.031 13 residues pruned to eliminate duplicates Z: 7 4.833 1.535 0.339 0.563 0.833 0.500 N 1.084 7 residues pruned to eliminate duplicates Z: 10 7.734 1.651 0.566 0.661 0.778 0.556 CB 1.105 7 residues pruned to eliminate duplicates Z: 8 8.676 1.586 0.773 0.749 0.857 0.571 CB 1.089 9 residues pruned to eliminate duplicates Z: 9 8.445 1.595 0.489 0.728 1.000 0.625 CB 1.023 8 residues pruned to eliminate duplicates Z: 9 3.058 1.351 0.094 0.528 0.750 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 11.089 1.740 0.284 0.683 1.000 0.300 CB 1.326 12 residues pruned to eliminate duplicates Z: 10 10.606 1.804 0.360 0.793 0.889 0.778 CB 1.254 9 residues pruned to eliminate duplicates Z: 8 9.672 1.820 0.201 0.821 1.000 0.857 CB 1.265 9 residues pruned to eliminate duplicates Z: 9 12.159 1.842 0.333 0.747 1.000 0.625 O 1.403 9 residues pruned to eliminate duplicates Z: 10 11.992 1.822 0.399 0.731 1.000 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 12.029 1.842 0.314 0.762 1.000 0.750 CB 1.392 9 residues pruned to eliminate duplicates Z: 8 6.212 1.882 0.107 0.651 0.857 0.429 CB 1.142 8 residues pruned to eliminate duplicates Z: 9 4.387 1.674 0.380 0.465 0.625 0.375 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 6.664 1.804 0.397 0.350 0.700 0.200 N 1.404 11 residues pruned to eliminate duplicates Z: 11 7.436 1.866 0.263 0.399 0.800 0.300 N 1.387 10 residues pruned to eliminate duplicates Z: 6 3.975 1.706 0.278 0.445 0.800 0.400 N 1.078 6 residues pruned to eliminate duplicates Z: 9 7.365 1.929 0.296 0.361 0.875 0.625 N 1.383 10 residues pruned to eliminate duplicates Z: 6 5.233 1.768 0.647 0.409 0.600 0.600 CB 1.474 6 residues pruned to eliminate duplicates Z: 12 6.394 1.736 0.352 0.366 0.727 0.455 CB 1.304 10 residues pruned to eliminate duplicates Z: 16 9.540 1.659 0.474 0.641 0.867 0.467 CB 1.018 25 residues pruned to eliminate duplicates Z: 11 6.655 1.754 0.494 0.282 0.800 0.300 CB 1.283 10 residues pruned to eliminate duplicates Z: 14 8.176 1.798 0.125 0.542 0.769 0.308 CB 1.399 14 residues pruned to eliminate duplicates Z: 9 3.555 1.705 -0.019 0.498 0.750 0.500 CB 1.004 9 residues pruned to eliminate duplicates Z: 11 8.748 1.934 0.152 0.608 0.800 0.300 CB 1.401 11 residues pruned to eliminate duplicates Z: 12 12.271 1.944 0.331 0.653 0.909 0.636 CB 1.364 16 residues pruned to eliminate duplicates Z: 13 7.931 1.812 0.067 0.521 0.917 0.583 N 1.265 13 residues pruned to eliminate duplicates Z: 12 7.766 2.004 0.158 0.677 0.636 0.273 CB 1.347 10 residues pruned to eliminate duplicates Z: 7 7.872 2.075 0.263 0.550 0.833 0.667 CB 1.402 7 residues pruned to eliminate duplicates Z: 12 6.828 1.902 0.387 0.378 0.727 0.455 CB 1.222 12 residues pruned to eliminate duplicates Z: 7 7.443 1.973 0.201 0.569 0.833 0.500 N 1.439 7 residues pruned to eliminate duplicates Z: 11 10.859 1.993 0.441 0.696 0.700 0.400 CB 1.428 11 residues pruned to eliminate duplicates Z: 7 9.306 1.924 0.379 0.620 0.833 0.833 CB 1.534 7 residues pruned to eliminate duplicates Z: 7 12.492 1.824 0.469 0.841 1.000 1.000 CB 1.419 7 residues pruned to eliminate duplicates Z: 6 8.242 1.890 0.370 0.522 1.000 0.800 CB 1.393 6 residues pruned to eliminate duplicates Z: 7 5.448 1.872 0.464 0.551 0.667 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 7 4.993 1.715 0.760 0.314 0.833 0.167 CB 0.995 Z: 9 8.145 1.758 0.850 0.572 0.875 0.375 CB 0.944 13 residues pruned to eliminate duplicates Z: 10 7.909 1.849 0.748 0.864 0.889 0.778 CB 0.673 12 residues pruned to eliminate duplicates Z: 7 7.486 1.820 0.769 0.672 0.667 0.333 CB 1.215 9 residues pruned to eliminate duplicates Z: 9 6.640 1.833 0.513 0.760 0.875 0.625 CB 0.768 7 residues pruned to eliminate duplicates Z: 10 8.274 1.870 0.389 0.721 0.889 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 9 9.946 1.802 0.663 0.671 0.875 0.375 CB 1.145 8 residues pruned to eliminate duplicates Z: 9 7.035 1.804 0.739 0.613 0.875 0.375 CB 0.814 9 residues pruned to eliminate duplicates Z: 9 7.215 1.752 0.795 0.485 0.750 0.250 N 1.098 9 residues pruned to eliminate duplicates Z: 8 9.430 1.967 1.078 0.586 0.857 0.143 CB 0.937 8 residues pruned to eliminate duplicates Z: 10 11.857 1.880 0.852 0.672 1.000 0.222 CB 0.969 10 residues pruned to eliminate duplicates Z: 9 3.287 1.625 0.597 0.676 0.500 0.250 CB 0.762 8 residues pruned to eliminate duplicates Z: 6 5.080 1.459 0.779 0.448 0.800 0.600 CA 1.154 Z: 8 4.497 1.482 0.445 0.431 0.857 0.429 CB 0.995 Z: 7 2.978 1.332 0.259 0.521 0.833 0.500 N 0.852 Z: 8 10.322 1.649 0.815 0.624 1.000 0.714 CB 1.160 6 residues pruned to eliminate duplicates Z: 11 8.120 1.630 0.472 0.551 0.800 0.400 CB 1.273 11 residues pruned to eliminate duplicates Z: 8 9.467 1.765 0.434 0.688 0.857 0.857 CB 1.389 14 residues pruned to eliminate duplicates Z: 9 10.051 1.832 0.259 0.776 0.875 0.625 CB 1.380 11 residues pruned to eliminate duplicates Z: 8 7.139 1.835 0.357 0.726 0.714 0.286 CB 1.238 8 residues pruned to eliminate duplicates Z: 9 7.061 1.758 0.364 0.608 0.750 0.625 CB 1.252 10 residues pruned to eliminate duplicates Z: 8 11.074 1.861 0.569 0.730 0.857 0.429 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 10.424 1.848 0.327 0.758 0.875 0.625 CB 1.366 9 residues pruned to eliminate duplicates Z: 14 15.370 2.107 0.498 0.679 0.923 0.769 CB 1.241 14 residues pruned to eliminate duplicates Z: 10 3.454 1.735 0.173 0.093 0.778 0.556 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 18.330 2.226 0.538 0.847 0.800 0.500 CB 1.570 11 residues pruned to eliminate duplicates Z: 13 17.412 2.144 0.333 0.516 1.000 0.583 CB 1.731 13 residues pruned to eliminate duplicates Z: 11 15.046 2.225 0.412 0.708 0.800 0.400 CB 1.568 11 residues pruned to eliminate duplicates Z: 14 12.187 2.126 0.374 0.481 0.769 0.385 N 1.533 14 residues pruned to eliminate duplicates Z: 13 19.203 2.068 0.422 0.852 1.000 0.583 CB 1.395 16 residues pruned to eliminate duplicates Z: 11 17.839 2.186 0.630 0.789 0.800 0.700 CB 1.535 11 residues pruned to eliminate duplicates Z: 12 16.696 2.258 0.501 0.696 0.818 0.545 CB 1.518 12 residues pruned to eliminate duplicates Z: 12 18.187 2.219 0.465 0.772 1.000 0.636 CB 1.326 12 residues pruned to eliminate duplicates Z: 10 19.173 2.260 0.493 0.826 1.000 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 12 17.395 2.207 0.486 0.788 1.000 0.727 CB 1.242 12 residues pruned to eliminate duplicates Z: 6 2.725 1.303 1.125 0.222 0.600 0.400 N 1.016 Z: 10 7.517 1.580 1.023 0.555 0.778 0.333 CB 0.956 Z: 8 8.482 1.632 0.601 0.762 0.857 0.429 O 1.134 25 residues pruned to eliminate duplicates Z: 11 10.877 1.705 0.610 0.686 0.800 0.400 CB 1.320 12 residues pruned to eliminate duplicates Z: 10 9.875 1.736 0.147 0.823 1.000 0.444 O 1.250 10 residues pruned to eliminate duplicates Z: 11 6.651 1.615 0.204 0.716 0.700 0.500 CB 1.271 11 residues pruned to eliminate duplicates Z: 6 4.549 1.704 0.319 0.460 0.800 0.600 O 1.178 6 residues pruned to eliminate duplicates Z: 7 2.627 1.675 0.177 0.458 0.667 0.500 N 0.852 7 residues pruned to eliminate duplicates Z: 8 8.942 1.939 0.427 0.634 0.857 0.571 CB 1.257 8 residues pruned to eliminate duplicates Z: 12 8.365 1.893 0.254 0.677 0.909 0.545 CB 0.993 12 residues pruned to eliminate duplicates Z: 11 10.197 1.936 0.313 0.685 1.000 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 12 13.021 1.801 0.447 0.847 1.000 0.818 CB 1.119 12 residues pruned to eliminate duplicates Z: 10 11.032 1.878 0.502 0.827 0.889 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 8 8.893 2.040 0.368 0.515 0.857 0.143 CB 1.385 8 residues pruned to eliminate duplicates Z: 8 8.087 1.901 0.687 0.537 0.714 0.429 CB 1.287 8 residues pruned to eliminate duplicates Z: 10 8.952 1.895 0.496 0.531 0.778 0.222 N 1.313 10 residues pruned to eliminate duplicates Z: 12 13.547 1.923 0.391 0.787 1.000 0.636 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 14.234 1.912 0.544 0.811 1.000 0.600 CB 1.163 11 residues pruned to eliminate duplicates Z: 6 5.902 1.734 0.325 0.601 1.000 0.400 CA 1.044 6 residues pruned to eliminate duplicates Z: 9 7.734 1.729 0.259 0.711 1.000 0.500 CB 1.037 6 residues pruned to eliminate duplicates Z: 10 10.858 1.647 0.539 0.692 1.000 0.444 CB 1.198 9 residues pruned to eliminate duplicates Z: 12 10.378 1.636 0.332 0.759 1.000 0.636 CB 1.140 9 residues pruned to eliminate duplicates Z: 10 9.573 1.698 0.495 0.699 0.889 0.556 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 4.430 1.866 0.426 0.406 0.444 0.222 N 1.378 8 residues pruned to eliminate duplicates Z: 8 7.099 1.639 0.313 0.732 0.857 0.286 N 1.181 Z: 7 5.171 1.767 0.290 0.639 0.667 0.333 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 4.957 1.659 0.686 0.340 0.750 0.250 N 0.995 17 residues pruned to eliminate duplicates Z: 9 2.194 1.581 -0.113 0.187 0.750 0.250 CB 1.075 8 residues pruned to eliminate duplicates Z: 8 5.051 1.405 0.424 0.625 0.857 0.571 N 0.989 8 residues pruned to eliminate duplicates Z: 6 7.156 2.029 0.612 0.461 0.800 0.400 CB 1.273 6 residues pruned to eliminate duplicates Z: 10 6.809 1.761 0.432 0.622 0.667 0.333 CB 1.204 8 residues pruned to eliminate duplicates Z: 6 3.305 1.687 -0.061 0.764 0.800 0.600 N 0.923 6 residues pruned to eliminate duplicates Z: 6 4.004 1.547 0.315 0.471 0.800 0.600 N 1.132 Z: 7 7.142 1.658 0.374 0.802 0.833 0.667 CB 1.180 11 residues pruned to eliminate duplicates Z: 12 6.527 1.512 0.685 0.572 0.727 0.455 CB 0.991 10 residues pruned to eliminate duplicates Z: 8 5.097 1.283 0.820 0.580 0.857 0.143 N 0.891 8 residues pruned to eliminate duplicates Z: 12 8.142 2.057 0.298 0.478 0.727 0.273 CB 1.293 12 residues pruned to eliminate duplicates Z: 7 6.507 1.816 0.370 0.421 0.833 0.500 N 1.391 7 residues pruned to eliminate duplicates Z: 7 5.468 2.127 -0.003 0.544 0.833 0.167 CB 1.210 7 residues pruned to eliminate duplicates Z: 8 7.477 2.098 0.294 0.488 0.857 0.286 CB 1.230 8 residues pruned to eliminate duplicates Z: 15 9.219 1.964 0.302 0.497 0.786 0.429 CB 1.230 14 residues pruned to eliminate duplicates 6 1.839 1.734 -0.030 0.309 0.600 0.000 CB 1.008 ? Z: 9 14.763 2.349 0.525 0.713 0.750 0.375 CB 1.601 19 residues pruned to eliminate duplicates Z: 10 14.690 2.275 0.488 0.511 0.889 0.333 CB 1.609 22 residues pruned to eliminate duplicates Z: 11 10.896 1.897 0.507 0.705 0.800 0.400 CB 1.251 11 residues pruned to eliminate duplicates Z: 13 7.559 2.006 0.166 0.547 0.750 0.333 CB 1.188 13 residues pruned to eliminate duplicates Z: 15 14.005 2.091 0.499 0.618 0.857 0.286 CB 1.246 17 residues pruned to eliminate duplicates Z: 9 16.170 2.111 0.826 0.748 0.875 0.500 CB 1.359 9 residues pruned to eliminate duplicates Z: 12 15.006 2.007 0.887 0.679 0.818 0.455 CB 1.238 12 residues pruned to eliminate duplicates Z: 14 15.400 2.171 0.557 0.651 0.846 0.308 CB 1.297 14 residues pruned to eliminate duplicates Z: 8 4.630 1.791 0.454 0.497 0.714 0.286 CB 0.944 8 residues pruned to eliminate duplicates Z: 15 12.306 1.766 0.449 0.626 0.929 0.500 CB 1.229 13 residues pruned to eliminate duplicates Z: 7 4.803 1.858 0.470 0.719 0.500 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 9 14.178 1.970 1.084 0.580 0.875 0.125 CB 1.293 6 residues pruned to eliminate duplicates Z: 9 14.336 2.047 0.878 0.575 0.875 0.375 CB 1.402 9 residues pruned to eliminate duplicates Z: 8 13.413 1.904 0.852 0.644 0.857 0.429 CB 1.467 8 residues pruned to eliminate duplicates Z: 10 10.632 1.837 0.997 0.427 0.889 0.111 CB 1.172 10 residues pruned to eliminate duplicates Z: 9 14.946 2.017 1.071 0.545 0.875 0.375 CB 1.384 9 residues pruned to eliminate duplicates Z: 7 15.736 2.062 0.736 0.839 1.000 0.833 CB 1.339 7 residues pruned to eliminate duplicates Z: 10 12.177 1.911 0.667 0.541 0.889 0.556 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 6.616 1.456 0.724 0.499 1.000 0.429 N 0.997 8 residues pruned to eliminate duplicates Z: 7 5.218 1.626 0.439 0.364 0.833 0.167 N 1.265 8 residues pruned to eliminate duplicates 417 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 13 E: 6 F: 7 G: 7 H: 8 I: 7 J: 6 K: 7 L: 8 M: 6 N: 7 O: 7 P: 8 Q: 8 R: 20 S: 9 T: 9 U: 10 V: 9 W: 9 X: 9 Y: 10 Z: 9 Z: 11 Z: 14 Z: 7 Z: 14 Z: 8 Z: 8 Z: 13 Z: 10 Z: 12 Z: 16 Z: 13 Z: 14 Z: 14 Z: 15 Z: 8 Z: 15 CC for partial structure against native data = 15.36 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.480, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.580, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4246 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 944 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 15.648 2.206 0.471 0.838 0.889 0.889 CB 1.351 B: 10 15.120 2.071 0.466 0.850 1.000 0.778 CB 1.229 10 residues pruned to eliminate duplicates C: 11 11.805 1.963 0.495 0.769 0.800 0.500 CB 1.254 9 residues pruned to eliminate duplicates D: 10 8.615 2.174 0.172 0.635 0.778 0.444 CB 1.277 E: 9 14.609 1.689 0.715 0.772 1.000 0.625 CB 1.402 F: 6 4.830 2.115 -0.061 0.686 0.800 0.400 CB 1.146 6 residues pruned to eliminate duplicates G: 11 15.804 2.084 0.445 0.853 0.900 0.600 CB 1.363 10 residues pruned to eliminate duplicates H: 6 5.354 2.217 -0.068 0.524 1.000 0.600 CB 1.132 I: 8 7.830 2.040 0.470 0.344 0.714 0.429 O 1.637 J: 8 7.011 2.028 0.079 0.829 1.000 0.714 CB 0.911 K: 12 9.636 1.884 0.196 0.798 0.818 0.727 CB 1.215 L: 6 3.033 1.772 0.643 0.299 0.800 0.400 CB 0.728 M: 10 7.039 1.804 0.573 0.666 0.667 0.222 CB 1.064 N: 14 11.635 2.083 0.174 0.441 0.923 0.538 CB 1.519 O: 10 13.126 1.928 0.913 0.856 1.000 0.889 CB 0.875 10 residues pruned to eliminate duplicates P: 11 6.954 1.813 0.128 0.587 0.900 0.500 CB 1.098 Q: 15 6.545 1.886 0.293 0.252 0.643 0.357 CB 1.485 R: 7 6.974 1.729 0.238 0.716 1.000 0.667 O 1.094 S: 14 9.009 1.979 0.323 0.342 0.923 0.462 CB 1.228 13 residues pruned to eliminate duplicates T: 9 7.875 1.850 0.293 0.585 0.750 0.500 CB 1.431 10 residues pruned to eliminate duplicates U: 6 2.262 1.527 0.093 0.433 0.600 0.200 CB 1.082 V: 9 7.218 1.762 0.516 0.647 0.750 0.750 N 1.111 9 residues pruned to eliminate duplicates W: 7 4.917 2.230 0.082 0.490 0.833 0.333 CB 1.009 X: 10 8.031 1.974 0.374 0.583 0.667 0.333 N 1.367 7 residues pruned to eliminate duplicates Y: 6 2.183 1.630 0.118 0.295 0.800 0.400 N 0.843 Z: 14 9.032 2.017 0.261 0.448 0.692 0.462 N 1.500 14 residues pruned to eliminate duplicates Z: 11 7.456 1.842 0.048 0.535 0.900 0.600 CB 1.312 9 residues pruned to eliminate duplicates Z: 8 11.271 1.831 0.153 0.846 1.000 0.857 CA 1.499 8 residues pruned to eliminate duplicates Z: 6 4.679 2.006 0.141 0.614 0.800 0.600 CB 1.026 6 residues pruned to eliminate duplicates Z: 8 3.378 1.830 0.101 0.223 0.714 0.429 N 1.227 Z: 6 2.551 1.530 0.067 0.478 0.800 0.400 CB 0.893 Z: 7 8.456 1.868 0.660 0.431 1.000 0.667 N 1.196 Z: 6 2.254 1.745 0.029 0.648 0.800 0.800 CB 0.612 Z: 6 5.737 1.935 0.562 0.536 0.600 0.600 CB 1.365 Z: 11 10.173 1.843 0.495 0.657 0.800 0.400 CB 1.261 Z: 8 11.586 1.898 0.346 0.891 1.000 0.571 O 1.232 8 residues pruned to eliminate duplicates Z: 11 10.525 1.821 0.660 0.652 0.700 0.400 CB 1.365 11 residues pruned to eliminate duplicates Z: 8 5.722 1.769 -0.130 0.741 1.000 0.714 CB 1.132 Z: 7 7.519 1.911 0.056 0.754 1.000 1.000 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 4.341 1.769 0.478 0.581 0.500 0.333 N 1.254 7 residues pruned to eliminate duplicates Z: 7 5.249 1.644 0.076 0.748 0.833 0.667 CB 1.165 Z: 19 12.643 2.024 0.350 0.400 0.833 0.500 CB 1.454 14 residues pruned to eliminate duplicates Z: 9 5.126 1.943 0.401 0.682 0.750 0.625 CB 0.751 Z: 9 8.592 1.847 0.537 0.379 0.875 0.750 N 1.392 Z: 6 3.895 1.830 0.615 0.630 0.600 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 6 7.985 1.620 0.866 0.726 0.800 0.800 CB 1.205 Z: 8 8.772 1.808 0.779 0.809 0.714 0.571 CB 1.103 Z: 7 9.756 1.905 0.169 0.849 1.000 1.000 CB 1.326 7 residues pruned to eliminate duplicates Z: 13 6.512 1.785 0.280 0.352 0.917 0.583 CB 1.054 13 residues pruned to eliminate duplicates Z: 9 11.158 1.666 0.594 0.820 0.875 0.750 CB 1.286 Z: 9 9.597 1.755 0.514 0.443 1.000 0.500 N 1.354 Z: 8 5.315 1.861 0.115 0.599 0.857 0.714 O 1.028 Z: 6 7.211 1.705 0.204 0.602 1.000 0.600 N 1.426 7 residues pruned to eliminate duplicates Z: 9 6.408 1.886 0.480 0.639 0.875 0.750 CB 0.814 Z: 9 9.961 1.663 0.792 0.799 1.000 0.875 CB 0.910 Z: 13 4.251 1.331 0.557 0.299 0.750 0.083 CB 0.988 Z: 8 5.935 1.558 0.408 0.852 1.000 1.000 CB 0.756 Z: 6 2.639 1.018 0.554 0.752 1.000 0.800 CB 0.596 Z: 11 2.888 1.818 0.084 0.186 0.600 0.400 CB 1.126 11 residues pruned to eliminate duplicates Z: 6 9.952 2.100 0.266 0.772 1.000 0.400 CB 1.316 Z: 9 4.760 2.008 0.836 0.647 0.750 0.625 CB 0.531 9 residues pruned to eliminate duplicates Z: 7 5.806 1.644 0.297 0.668 0.833 0.667 N 1.141 Z: 7 3.500 1.810 0.628 0.333 0.667 0.500 N 0.873 Z: 11 5.260 1.847 0.050 0.776 0.900 0.700 CB 0.747 Z: 12 13.017 1.785 0.461 0.724 1.000 0.636 CB 1.229 19 residues pruned to eliminate duplicates Z: 9 12.974 1.643 0.564 0.828 1.000 0.625 N 1.344 9 residues pruned to eliminate duplicates Z: 7 5.903 1.857 0.446 0.872 1.000 0.833 CB 0.654 5 residues pruned to eliminate duplicates Z: 10 16.735 1.784 0.576 0.913 1.000 1.000 O 1.404 Z: 6 4.155 1.677 0.417 0.403 0.800 0.600 CB 1.082 Z: 6 3.960 1.910 -0.182 0.563 0.800 0.800 CB 1.333 5 residues pruned to eliminate duplicates Z: 14 5.974 1.689 0.335 0.345 0.692 0.385 CB 1.256 13 residues pruned to eliminate duplicates Z: 7 7.528 2.058 0.323 0.526 0.667 0.333 CB 1.650 Z: 7 5.620 1.746 0.597 0.826 1.000 0.500 CB 0.620 9 residues pruned to eliminate duplicates Z: 7 6.804 1.984 0.231 0.344 0.833 0.333 CB 1.616 8 residues pruned to eliminate duplicates Z: 7 3.594 1.439 0.340 0.395 0.833 0.500 CB 1.020 Z: 11 16.409 1.884 0.317 0.859 1.000 0.800 CB 1.539 12 residues pruned to eliminate duplicates Z: 6 5.067 1.531 0.104 0.820 1.000 1.000 N 1.016 Z: 7 8.033 1.907 0.183 0.723 0.833 0.667 O 1.427 7 residues pruned to eliminate duplicates Z: 10 6.096 1.868 0.289 0.299 0.778 0.444 N 1.359 7 residues pruned to eliminate duplicates Z: 8 6.674 1.926 -0.022 0.607 0.857 0.571 CB 1.411 Z: 11 6.363 1.640 0.321 0.394 0.800 0.500 CB 1.298 Z: 9 4.473 1.780 0.209 0.344 0.750 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 14.374 1.756 1.032 0.837 1.000 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 6 5.267 1.932 -0.185 0.790 1.000 0.800 CB 1.159 Z: 8 2.491 1.342 0.509 0.308 0.571 0.429 CB 1.006 Z: 9 3.937 1.791 0.360 0.628 0.750 0.500 CB 0.675 Z: 16 9.860 1.944 0.523 0.264 0.733 0.267 CB 1.535 Z: 6 8.810 1.931 -0.043 0.826 1.000 1.000 O 1.608 6 residues pruned to eliminate duplicates 7 1.496 1.980 0.022 0.253 0.667 0.500 CB 0.601 ? Z: 6 3.761 1.539 0.342 0.298 0.800 0.600 C 1.276 Z: 11 8.091 1.888 0.248 0.650 0.900 0.700 CB 1.049 12 residues pruned to eliminate duplicates Z: 6 2.203 1.407 0.499 0.297 0.800 0.800 CB 0.733 Z: 11 6.397 1.667 0.375 0.456 0.900 0.500 N 1.025 Z: 7 3.208 1.613 0.568 0.323 0.833 0.500 CB 0.755 Z: 7 8.271 1.550 0.384 0.669 1.000 0.333 N 1.346 Z: 10 5.959 1.747 0.609 0.357 0.889 0.556 CB 0.927 Z: 9 6.585 1.724 0.085 0.645 1.000 0.750 CB 1.087 9 residues pruned to eliminate duplicates Z: 8 9.002 1.892 0.410 0.560 0.857 0.714 CB 1.403 9 residues pruned to eliminate duplicates Z: 9 4.629 1.754 0.200 0.348 0.750 0.375 N 1.222 9 residues pruned to eliminate duplicates Z: 7 9.045 1.900 0.572 0.402 0.833 0.667 CB 1.645 8 1.734 1.379 0.174 0.213 0.571 0.429 O 0.994 ? Z: 6 4.283 1.694 0.090 0.587 0.800 0.600 O 1.193 Z: 6 3.321 1.098 0.307 0.837 1.000 0.600 O 0.774 Z: 7 3.523 1.797 0.434 0.530 0.667 0.500 CB 0.813 Z: 6 5.886 1.802 0.221 0.656 1.000 0.600 N 1.035 Z: 6 5.026 1.582 0.350 0.815 1.000 0.600 N 0.801 Z: 8 2.620 1.633 -0.187 0.516 0.857 0.429 CB 0.856 Z: 8 4.160 1.750 0.503 0.534 0.571 0.429 N 1.011 8 residues pruned to eliminate duplicates Z: 11 6.616 1.664 0.494 0.631 0.800 0.400 CB 0.930 7 residues pruned to eliminate duplicates Z: 6 4.397 1.804 0.329 0.309 0.800 0.600 CB 1.267 8 1.597 1.409 0.479 0.374 0.429 0.429 CB 0.773 ? Z: 8 5.058 1.496 0.599 0.452 0.714 0.286 N 1.176 Z: 8 6.119 1.701 0.308 0.547 0.857 0.714 CB 1.158 Z: 10 4.346 1.354 0.725 0.325 0.778 0.556 CB 0.967 Z: 11 15.492 1.898 0.462 0.619 1.000 0.800 CB 1.578 13 residues pruned to eliminate duplicates 6 1.586 1.475 0.429 0.100 0.600 0.200 CB 0.934 ? Z: 7 3.823 1.385 0.224 0.491 1.000 0.667 CB 0.929 Z: 12 6.361 1.723 0.303 0.286 0.818 0.364 N 1.328 12 residues pruned to eliminate duplicates Z: 7 3.324 1.415 0.340 0.328 0.833 0.333 O 1.037 Z: 8 7.188 1.818 0.210 0.541 0.857 0.571 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 4.992 1.424 0.612 0.535 1.000 0.429 CB 0.794 Z: 6 2.825 1.469 0.904 0.293 0.800 0.600 CB 0.712 Z: 6 3.769 1.360 0.333 0.614 0.800 0.400 O 1.044 Z: 7 8.637 1.946 -0.001 0.799 1.000 0.833 CB 1.397 6 residues pruned to eliminate duplicates Z: 11 13.647 2.086 0.762 0.733 0.900 0.800 CB 1.058 11 residues pruned to eliminate duplicates 7 1.127 1.630 0.347 0.242 0.333 0.333 O 0.847 ? Z: 8 3.167 1.486 0.382 0.370 0.571 0.286 CB 1.173 Z: 10 5.922 1.527 0.772 0.636 0.667 0.667 CB 0.963 Z: 7 5.838 1.542 0.516 0.799 0.667 0.667 CB 1.177 Z: 7 4.429 1.566 0.492 0.405 0.833 0.667 O 1.025 9 1.675 1.624 0.050 0.427 0.625 0.500 CB 0.599 ? Z: 6 2.646 1.473 0.133 0.394 0.600 0.400 CB 1.322 Z: 11 4.172 1.532 0.443 0.238 0.800 0.100 CB 1.011 Z: 15 3.795 1.626 0.262 0.157 0.643 0.429 CB 1.169 Z: 10 2.967 1.636 0.614 0.142 0.556 0.444 CB 1.050 Z: 7 2.923 1.441 1.064 0.318 0.833 0.333 N 0.588 Z: 6 6.015 1.592 0.386 0.609 1.000 0.400 CB 1.100 Z: 6 3.270 1.618 0.794 0.288 0.600 0.400 O 1.065 Z: 11 10.606 1.718 0.671 0.716 1.000 0.300 CB 0.960 9 residues pruned to eliminate duplicates Z: 6 2.586 1.483 0.006 0.233 1.000 0.400 O 1.058 Z: 8 7.892 1.926 0.378 0.479 0.857 0.571 CB 1.339 6 residues pruned to eliminate duplicates Z: 6 2.342 1.493 0.001 0.682 0.800 0.600 CB 0.741 6 residues pruned to eliminate duplicates Z: 16 5.986 1.630 0.573 0.280 0.667 0.267 CB 1.159 6 residues pruned to eliminate duplicates Z: 9 4.682 1.778 0.455 0.346 0.625 0.375 CB 1.211 Z: 6 5.766 1.549 0.084 0.733 1.000 0.800 O 1.245 6 residues pruned to eliminate duplicates Z: 6 4.102 1.594 0.835 0.381 1.000 0.400 CB 0.712 Z: 12 8.517 1.915 0.502 0.498 0.818 0.455 CB 1.093 11 residues pruned to eliminate duplicates Z: 9 12.646 1.680 0.488 0.868 1.000 0.750 N 1.308 9 residues pruned to eliminate duplicates Z: 9 7.054 1.488 0.147 0.827 1.000 0.750 CB 1.101 Z: 19 7.029 1.644 0.404 0.425 0.667 0.222 CB 1.164 15 residues pruned to eliminate duplicates Z: 15 8.546 1.803 0.340 0.454 0.786 0.429 CB 1.262 8 residues pruned to eliminate duplicates Z: 8 8.228 1.795 0.656 0.832 0.857 0.714 CB 0.917 11 residues pruned to eliminate duplicates Z: 9 2.043 1.283 0.071 0.289 0.750 0.375 N 0.888 Z: 7 6.454 1.542 0.670 0.492 0.833 0.333 O 1.238 Z: 16 8.642 1.827 0.457 0.391 0.867 0.467 CB 1.085 13 residues pruned to eliminate duplicates Z: 16 5.529 1.800 0.354 0.431 0.800 0.467 CB 0.787 16 residues pruned to eliminate duplicates Z: 8 2.716 1.425 0.294 0.329 0.714 0.571 CB 0.940 Z: 7 2.862 1.661 0.635 0.229 0.500 0.333 N 1.181 6 1.710 1.304 0.063 0.496 0.800 0.400 CB 0.693 ? Z: 10 4.631 1.574 0.288 0.523 0.667 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 9 2.117 1.426 0.686 0.208 0.500 0.250 N 0.879 6 residues pruned to eliminate duplicates Z: 6 3.682 1.384 0.598 0.459 0.800 0.400 CB 0.971 Z: 11 7.005 1.922 0.439 0.425 0.800 0.500 CB 1.082 11 residues pruned to eliminate duplicates 7 1.317 1.295 0.146 0.252 0.667 0.333 CB 0.723 ? Z: 7 7.340 1.830 0.755 0.643 0.667 0.667 CB 1.224 Z: 6 4.350 1.693 0.092 0.806 1.000 1.000 CB 0.805 Z: 8 4.302 1.560 0.242 0.529 0.714 0.714 N 1.142 Z: 8 6.725 1.909 0.062 0.558 0.857 0.571 CB 1.383 8 residues pruned to eliminate duplicates Z: 14 8.749 1.822 0.639 0.330 0.769 0.385 CB 1.272 20 residues pruned to eliminate duplicates Z: 6 7.941 1.942 -0.198 0.834 1.000 0.800 CA 1.710 6 residues pruned to eliminate duplicates Z: 10 8.878 1.807 0.155 0.662 1.000 0.889 CB 1.220 Z: 7 4.754 1.640 0.238 0.509 0.833 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 6 2.482 1.521 0.637 0.288 0.600 0.600 CB 0.942 Z: 8 4.931 1.819 0.579 0.307 0.571 0.429 O 1.407 Z: 7 4.014 1.318 0.371 0.742 0.833 0.667 N 0.876 6 1.778 1.296 0.369 0.651 0.800 0.600 CB 0.487 ? Z: 7 3.350 1.513 -0.036 0.470 1.000 0.667 CB 0.966 Z: 8 10.260 2.031 0.577 0.336 0.857 0.429 CB 1.690 8 residues pruned to eliminate duplicates Z: 11 2.997 1.696 0.095 0.185 0.600 0.200 CB 1.240 11 residues pruned to eliminate duplicates Z: 7 2.554 1.372 0.470 0.234 0.667 0.167 C 1.056 Z: 9 3.683 1.881 0.262 0.469 0.750 0.375 CB 0.754 9 residues pruned to eliminate duplicates 6 0.920 1.264 0.695 0.296 0.400 0.400 CB 0.603 ? Z: 8 11.301 1.704 0.482 0.807 1.000 0.857 N 1.295 8 residues pruned to eliminate duplicates Z: 8 3.230 1.699 0.490 0.286 0.714 0.429 CB 0.859 Z: 21 9.013 2.082 0.286 0.434 0.750 0.500 CB 1.074 20 residues pruned to eliminate duplicates Z: 6 2.845 1.290 0.249 0.632 0.800 0.600 O 0.872 Z: 6 2.947 1.338 0.458 0.741 0.800 0.600 CB 0.681 Z: 6 2.358 1.659 0.021 0.390 0.800 0.800 CB 0.874 Z: 7 5.252 1.845 0.049 0.375 0.833 0.500 N 1.519 Z: 9 7.420 1.737 0.238 0.631 0.875 0.875 CB 1.233 16 residues pruned to eliminate duplicates Z: 6 2.395 1.518 0.422 0.296 0.600 0.400 CB 1.040 Z: 8 2.422 1.545 0.487 0.214 0.571 0.286 N 0.978 Z: 7 3.286 2.033 -0.251 0.493 0.667 0.167 CB 1.332 Z: 6 3.901 1.406 0.559 0.450 1.000 0.800 CB 0.837 Z: 8 5.391 1.649 0.393 0.324 0.714 0.571 O 1.507 Z: 6 3.368 1.715 0.523 0.405 0.800 0.400 CB 0.796 Z: 12 7.620 1.816 0.220 0.598 0.818 0.727 CB 1.154 11 residues pruned to eliminate duplicates Z: 6 4.988 1.661 0.055 0.654 1.000 0.800 CB 1.104 Z: 6 2.351 1.409 1.098 0.165 0.600 0.400 C 0.891 Z: 8 4.265 1.793 0.486 0.343 0.571 0.429 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 7.288 1.886 0.574 0.403 0.833 0.500 CB 1.331 Z: 6 3.110 1.672 0.387 0.450 0.800 0.600 CB 0.789 Z: 6 2.890 1.115 0.958 0.595 0.800 0.600 CB 0.675 Z: 6 4.447 1.435 0.781 0.358 0.800 0.400 CB 1.134 Z: 10 10.151 1.574 0.416 0.848 0.889 0.778 N 1.267 9 residues pruned to eliminate duplicates Z: 7 2.582 1.553 0.383 0.743 0.833 0.667 CB 0.474 Z: 8 2.105 1.324 0.150 0.207 0.714 0.286 CB 1.035 7 1.576 1.308 0.582 0.391 0.833 0.500 N 0.419 ? Z: 6 3.080 1.651 0.495 0.100 0.800 0.400 N 1.163 Z: 7 5.683 1.281 0.599 0.783 1.000 0.833 CB 0.883 Z: 7 2.744 1.627 -0.119 0.314 1.000 0.500 CB 0.961 Z: 7 2.851 1.291 0.048 0.360 1.000 0.333 CB 1.000 7 1.636 1.191 0.486 0.148 0.667 0.167 CB 0.873 ? Z: 6 3.751 1.203 0.562 0.488 1.000 0.800 N 0.904 Z: 10 18.781 1.891 0.661 0.751 1.000 0.667 CB 1.593 17 residues pruned to eliminate duplicates Z: 7 14.238 2.315 0.544 0.667 1.000 0.667 CB 1.393 7 residues pruned to eliminate duplicates 6 1.617 1.250 0.378 0.239 0.600 0.200 O 0.946 ? Z: 6 2.888 1.419 0.236 0.287 1.000 0.600 CB 0.935 Z: 9 6.444 1.471 0.442 0.723 1.000 0.625 CB 0.878 Z: 7 3.257 1.173 0.532 0.562 0.833 0.500 CB 0.836 Z: 12 10.073 1.907 0.329 0.595 0.818 0.455 CB 1.337 11 residues pruned to eliminate duplicates Z: 12 7.038 1.799 0.249 0.386 0.818 0.455 N 1.302 12 residues pruned to eliminate duplicates Z: 11 8.825 2.065 0.184 0.565 0.800 0.600 CB 1.340 11 residues pruned to eliminate duplicates Z: 8 6.591 1.488 0.486 0.512 1.000 0.571 O 1.114 7 1.737 1.310 0.312 0.185 0.667 0.333 CB 0.903 ? Using tripeptides from previous cycle as seeds Z: 7 3.754 1.603 0.501 0.248 0.833 0.500 CB 1.022 7 residues pruned to eliminate duplicates Z: 8 4.903 2.020 0.158 0.464 0.571 0.143 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 6.390 2.156 0.299 0.374 0.571 0.429 CB 1.728 8 residues pruned to eliminate duplicates Z: 6 3.731 1.656 0.469 0.234 0.600 0.600 CB 1.557 6 residues pruned to eliminate duplicates Z: 9 8.520 2.007 0.803 0.353 0.625 0.375 CB 1.561 11 residues pruned to eliminate duplicates Z: 10 7.451 1.481 0.586 0.576 0.889 0.444 O 1.105 7 residues pruned to eliminate duplicates Z: 8 3.219 1.524 0.152 0.399 0.714 0.429 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 3.706 1.702 0.046 0.468 0.667 0.667 N 1.318 7 residues pruned to eliminate duplicates Z: 8 8.720 1.863 0.424 0.577 0.857 0.429 CB 1.345 8 residues pruned to eliminate duplicates Z: 9 10.132 1.682 0.431 0.812 1.000 0.750 CB 1.135 9 residues pruned to eliminate duplicates Z: 6 9.705 1.864 0.654 0.678 1.000 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 9 6.596 1.535 0.626 0.476 0.875 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 10.646 1.642 0.611 0.751 1.000 0.875 CB 1.137 9 residues pruned to eliminate duplicates Z: 8 14.223 1.718 0.652 0.864 1.000 1.000 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 12.140 1.702 0.527 0.846 1.000 0.857 CB 1.312 8 residues pruned to eliminate duplicates Z: 10 8.991 1.470 0.761 0.710 1.000 0.778 N 0.957 10 residues pruned to eliminate duplicates Z: 10 10.248 1.968 0.245 0.655 0.889 0.667 CB 1.359 11 residues pruned to eliminate duplicates Z: 6 3.612 1.553 0.475 0.460 0.800 0.800 CB 0.918 6 residues pruned to eliminate duplicates Z: 11 8.656 1.902 -0.004 0.651 0.900 0.500 CB 1.395 11 residues pruned to eliminate duplicates Z: 6 4.620 1.432 0.730 0.290 1.000 0.200 O 1.055 Z: 6 6.610 1.573 0.453 0.553 1.000 0.200 O 1.228 Z: 6 4.949 1.630 0.754 0.486 1.000 0.600 CB 0.785 6 residues pruned to eliminate duplicates Z: 7 3.485 1.428 0.542 0.714 0.833 0.667 CB 0.639 6 residues pruned to eliminate duplicates Z: 6 3.013 1.235 0.807 0.485 1.000 0.000 N 0.613 6 residues pruned to eliminate duplicates Z: 10 7.527 1.676 0.508 0.426 0.889 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 6 3.728 1.474 0.469 0.563 0.800 0.600 N 0.906 Z: 6 9.074 1.784 0.179 0.742 1.000 0.600 O 1.554 Z: 7 7.657 1.588 0.203 0.803 1.000 0.667 O 1.255 7 residues pruned to eliminate duplicates Z: 6 5.871 1.530 0.356 0.733 0.800 0.600 O 1.283 5 residues pruned to eliminate duplicates Z: 6 7.974 1.895 0.433 0.700 0.800 0.400 CB 1.367 Z: 7 2.479 1.523 0.217 0.461 0.667 0.333 CB 0.852 Z: 13 5.710 1.780 0.443 0.284 0.750 0.583 CB 1.091 7 residues pruned to eliminate duplicates Z: 8 5.258 1.425 0.352 0.709 1.000 0.429 CB 0.853 Z: 9 6.521 1.290 0.466 0.587 1.000 0.250 CB 1.122 Z: 8 4.096 1.466 0.465 0.396 0.714 0.286 O 1.126 6 residues pruned to eliminate duplicates Z: 6 5.081 1.535 0.915 0.275 0.800 0.200 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 3.324 1.694 0.210 0.504 0.800 0.600 CB 0.903 Z: 9 6.774 1.808 0.216 0.494 0.875 0.750 CB 1.252 14 residues pruned to eliminate duplicates Z: 6 6.639 1.940 0.121 0.623 0.800 0.800 CB 1.520 6 residues pruned to eliminate duplicates Z: 9 3.561 1.892 0.067 0.305 0.750 0.375 CB 1.032 10 residues pruned to eliminate duplicates Z: 6 9.347 1.821 0.345 0.779 1.000 0.600 CB 1.334 7 residues pruned to eliminate duplicates Z: 6 7.254 1.821 0.181 0.591 1.000 0.800 N 1.383 6 residues pruned to eliminate duplicates Z: 10 7.966 2.214 0.256 0.538 0.889 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 8 10.743 2.204 0.345 0.847 1.000 1.000 CB 1.017 8 residues pruned to eliminate duplicates Z: 12 10.252 2.141 0.998 0.388 0.727 0.545 CB 1.119 29 residues pruned to eliminate duplicates Z: 10 12.302 2.054 0.589 0.836 0.889 0.889 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 10.014 2.070 0.633 0.829 0.857 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 21 13.259 2.153 0.254 0.514 0.850 0.650 CB 1.274 21 residues pruned to eliminate duplicates Z: 22 14.250 2.066 0.555 0.452 0.857 0.524 CB 1.186 22 residues pruned to eliminate duplicates Z: 22 16.942 2.097 0.394 0.524 0.952 0.571 CB 1.297 22 residues pruned to eliminate duplicates Z: 21 16.465 2.185 0.436 0.504 0.950 0.650 CB 1.231 23 residues pruned to eliminate duplicates Z: 6 5.405 1.540 0.720 0.420 1.000 0.400 N 0.992 6 residues pruned to eliminate duplicates Z: 16 8.154 2.057 0.266 0.366 0.733 0.400 CB 1.273 16 residues pruned to eliminate duplicates Z: 7 5.224 1.790 0.665 0.497 0.667 0.500 CB 1.077 7 residues pruned to eliminate duplicates Z: 15 8.076 2.036 0.393 0.330 0.714 0.429 CB 1.283 15 residues pruned to eliminate duplicates Z: 20 13.147 2.171 0.406 0.407 0.842 0.474 CB 1.295 20 residues pruned to eliminate duplicates Z: 7 2.693 1.882 0.534 0.453 0.333 0.333 CB 1.200 Z: 8 7.153 1.647 0.594 0.680 0.714 0.286 N 1.221 Z: 7 4.057 1.814 0.166 0.560 0.667 0.333 CB 1.108 Z: 7 5.574 1.683 0.433 0.642 0.833 0.667 CB 0.991 Z: 7 5.423 1.728 0.414 0.508 0.833 0.333 CB 1.078 7 residues pruned to eliminate duplicates Z: 8 3.333 1.631 0.040 0.432 0.714 0.286 CB 1.115 Z: 7 7.260 1.971 0.150 0.817 1.000 0.667 CB 0.993 7 residues pruned to eliminate duplicates Z: 6 4.633 2.040 0.258 0.730 0.800 0.600 CB 0.820 6 residues pruned to eliminate duplicates Z: 6 4.709 2.123 0.278 0.535 0.600 0.400 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 6.549 2.063 0.130 0.733 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 6.414 1.993 0.291 0.545 1.000 0.571 CB 0.901 8 residues pruned to eliminate duplicates Z: 7 8.577 2.072 0.208 0.721 1.000 0.667 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 5.571 1.946 0.155 0.435 0.625 0.500 N 1.500 Z: 6 4.307 1.902 -0.054 0.726 0.800 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 6 4.076 2.025 0.171 0.534 0.600 0.400 CB 1.240 7 residues pruned to eliminate duplicates Z: 12 10.577 1.829 0.268 0.725 1.000 0.636 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 4.260 1.978 0.105 0.708 1.000 0.600 CB 0.722 6 residues pruned to eliminate duplicates Z: 6 3.220 1.968 0.131 0.579 0.600 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 10 9.633 1.965 0.224 0.579 1.000 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 9 8.362 1.768 0.351 0.601 1.000 0.375 N 1.124 9 residues pruned to eliminate duplicates Z: 6 2.523 1.577 0.403 0.364 0.600 0.200 N 0.984 6 residues pruned to eliminate duplicates Z: 9 7.225 1.445 0.457 0.662 0.875 0.500 CB 1.193 6 residues pruned to eliminate duplicates Z: 9 8.422 1.649 0.485 0.774 0.875 0.500 CB 1.090 10 residues pruned to eliminate duplicates Z: 10 9.241 1.530 0.608 0.895 1.000 0.889 CB 0.897 9 residues pruned to eliminate duplicates Z: 6 2.497 1.388 0.494 0.325 0.600 0.200 CA 1.087 Z: 7 2.404 1.499 0.098 0.348 0.667 0.167 N 1.055 13 residues pruned to eliminate duplicates Z: 7 2.011 1.642 -0.130 0.191 0.667 0.167 O 1.248 7 residues pruned to eliminate duplicates Z: 10 4.399 1.602 0.077 0.374 0.778 0.222 CB 1.250 10 residues pruned to eliminate duplicates Z: 10 4.689 1.602 0.124 0.375 0.778 0.556 CB 1.275 10 residues pruned to eliminate duplicates Z: 9 12.757 2.370 0.174 0.683 0.875 0.375 N 1.566 10 residues pruned to eliminate duplicates Z: 10 12.569 2.172 0.273 0.711 0.889 0.667 CB 1.408 9 residues pruned to eliminate duplicates Z: 8 10.897 2.188 0.269 0.605 1.000 0.429 CB 1.342 8 residues pruned to eliminate duplicates Z: 8 10.144 2.259 0.249 0.744 0.714 0.286 CB 1.529 8 residues pruned to eliminate duplicates Z: 6 9.272 2.245 0.391 0.805 0.800 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 5.606 1.851 0.190 0.569 0.800 0.200 N 1.330 Z: 11 7.847 1.497 0.785 0.791 0.800 0.800 CB 0.899 12 residues pruned to eliminate duplicates Z: 9 8.465 1.633 0.571 0.669 0.875 0.375 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 7.553 1.678 0.852 0.527 0.833 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 10 8.562 1.735 0.565 0.718 0.778 0.667 CB 1.110 10 residues pruned to eliminate duplicates Z: 9 9.642 1.731 0.359 0.863 1.000 0.750 CB 1.063 Z: 10 6.664 1.625 0.347 0.612 1.000 0.222 CB 0.913 10 residues pruned to eliminate duplicates Z: 6 6.297 1.693 0.499 0.739 1.000 0.200 CB 0.895 6 residues pruned to eliminate duplicates Z: 9 6.302 1.585 0.453 0.581 0.875 0.125 CB 1.022 9 residues pruned to eliminate duplicates Z: 11 7.752 1.897 0.535 0.346 0.700 0.300 CB 1.422 11 residues pruned to eliminate duplicates Z: 8 6.998 1.892 0.526 0.301 0.857 0.571 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 5.589 1.727 0.433 0.476 0.800 0.400 N 1.293 6 residues pruned to eliminate duplicates Z: 11 6.702 1.987 0.289 0.282 0.700 0.600 N 1.512 14 residues pruned to eliminate duplicates Z: 6 6.291 1.682 1.053 0.300 0.800 0.600 N 1.273 8 residues pruned to eliminate duplicates Z: 11 9.799 1.890 0.391 0.693 0.800 0.300 CB 1.236 10 residues pruned to eliminate duplicates Z: 13 8.775 1.861 0.358 0.603 0.667 0.417 CB 1.362 12 residues pruned to eliminate duplicates Z: 10 13.906 2.043 0.296 0.655 1.000 0.333 CB 1.515 12 residues pruned to eliminate duplicates Z: 9 7.259 2.022 0.235 0.686 0.625 0.375 CB 1.387 9 residues pruned to eliminate duplicates Z: 9 7.108 1.922 0.366 0.489 0.750 0.250 CB 1.290 9 residues pruned to eliminate duplicates Z: 16 7.248 1.758 0.233 0.413 0.733 0.333 CB 1.289 11 residues pruned to eliminate duplicates Z: 7 6.590 2.056 0.097 0.711 0.667 0.500 CB 1.478 7 residues pruned to eliminate duplicates Z: 9 6.483 1.956 0.162 0.385 0.875 0.500 N 1.303 9 residues pruned to eliminate duplicates Z: 7 4.944 1.897 0.126 0.644 0.833 0.667 N 0.991 7 residues pruned to eliminate duplicates Z: 6 5.954 1.982 0.247 0.507 0.800 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 11 7.088 1.874 0.804 0.320 0.700 0.400 CB 1.155 12 residues pruned to eliminate duplicates Z: 7 10.158 1.943 0.285 0.747 1.000 1.000 CB 1.332 7 residues pruned to eliminate duplicates Z: 7 12.337 1.949 0.346 0.743 1.000 1.000 N 1.545 7 residues pruned to eliminate duplicates Z: 8 7.980 1.769 0.024 0.736 1.000 0.857 N 1.348 8 residues pruned to eliminate duplicates Z: 7 5.016 1.972 0.521 0.564 0.667 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 6 11.286 1.844 0.660 0.689 1.000 0.600 N 1.387 6 residues pruned to eliminate duplicates Z: 11 9.310 1.868 0.650 0.500 0.900 0.400 CB 1.061 7 residues pruned to eliminate duplicates Z: 10 10.915 1.943 0.403 0.809 1.000 0.556 CB 1.019 9 residues pruned to eliminate duplicates Z: 7 8.655 1.944 0.615 0.738 0.833 0.167 CB 1.091 7 residues pruned to eliminate duplicates Z: 12 9.802 1.891 0.604 0.601 0.818 0.273 CB 1.081 13 residues pruned to eliminate duplicates Z: 10 12.587 1.897 1.149 0.608 0.889 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 10 10.231 1.772 0.931 0.609 0.778 0.444 CB 1.155 9 residues pruned to eliminate duplicates Z: 7 9.884 1.959 0.638 0.673 0.833 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 14.526 1.946 1.051 0.784 1.000 0.429 CB 1.071 8 residues pruned to eliminate duplicates Z: 9 13.298 1.910 0.812 0.720 1.000 0.375 CB 1.113 9 residues pruned to eliminate duplicates Z: 12 6.528 1.624 0.626 0.516 0.818 0.273 CB 0.896 12 residues pruned to eliminate duplicates Z: 6 2.339 1.431 0.609 0.212 0.800 0.200 CB 0.797 Z: 6 4.392 1.571 0.451 0.417 0.800 0.400 N 1.175 4 residues pruned to eliminate duplicates Z: 8 6.973 1.950 0.010 0.775 0.857 0.571 CB 1.224 Z: 9 7.551 1.859 0.227 0.775 0.875 0.750 CB 1.049 8 residues pruned to eliminate duplicates Z: 8 13.152 1.999 0.532 0.774 1.000 0.429 CB 1.273 9 residues pruned to eliminate duplicates Z: 9 9.933 1.881 0.450 0.809 0.875 0.500 CB 1.124 8 residues pruned to eliminate duplicates Z: 10 7.544 1.716 0.208 0.819 0.889 0.778 CB 1.034 10 residues pruned to eliminate duplicates Z: 10 7.864 1.615 0.356 0.560 1.000 0.444 CB 1.130 10 residues pruned to eliminate duplicates Z: 14 13.450 2.013 0.277 0.441 1.000 0.615 CB 1.542 13 residues pruned to eliminate duplicates Z: 10 13.802 2.295 0.177 0.813 1.000 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 11 13.833 2.193 0.433 0.622 0.900 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 13 10.429 1.994 0.306 0.498 0.833 0.500 CB 1.390 13 residues pruned to eliminate duplicates Z: 12 16.716 2.205 0.264 0.593 1.000 0.727 CB 1.655 14 residues pruned to eliminate duplicates Z: 13 14.093 2.022 0.485 0.778 0.917 0.583 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 15.356 2.103 0.605 0.860 0.800 0.700 CB 1.322 13 residues pruned to eliminate duplicates Z: 12 11.719 1.919 0.627 0.739 0.727 0.545 CB 1.255 12 residues pruned to eliminate duplicates Z: 14 17.667 2.125 0.511 0.697 1.000 0.692 CB 1.275 14 residues pruned to eliminate duplicates Z: 11 18.486 2.145 0.562 0.870 0.900 0.800 CB 1.415 11 residues pruned to eliminate duplicates Z: 14 8.576 1.994 0.388 0.663 0.692 0.615 CB 1.068 14 residues pruned to eliminate duplicates Z: 6 6.156 1.680 0.737 0.613 0.800 0.400 N 1.060 Z: 13 5.786 1.468 1.044 0.369 0.667 0.250 N 0.961 6 residues pruned to eliminate duplicates Z: 11 10.147 1.567 0.794 0.702 0.900 0.500 CB 1.055 13 residues pruned to eliminate duplicates Z: 7 3.212 1.646 0.523 0.411 0.500 0.333 O 1.148 7 residues pruned to eliminate duplicates Z: 12 6.307 1.708 0.352 0.555 0.636 0.364 CB 1.227 12 residues pruned to eliminate duplicates Z: 13 4.871 1.705 0.256 0.292 0.667 0.250 CB 1.245 9 residues pruned to eliminate duplicates Z: 6 4.424 1.941 0.249 0.303 0.800 0.400 CB 1.270 6 residues pruned to eliminate duplicates Z: 7 6.859 1.979 0.418 0.523 0.667 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 10 5.881 1.804 0.148 0.649 0.889 0.556 CB 0.927 10 residues pruned to eliminate duplicates Z: 8 5.512 1.937 0.406 0.811 1.000 0.714 CB 0.583 8 residues pruned to eliminate duplicates Z: 12 13.608 1.957 0.449 0.692 1.000 0.636 CB 1.214 9 residues pruned to eliminate duplicates Z: 11 13.175 1.927 0.433 0.760 1.000 0.500 CB 1.197 11 residues pruned to eliminate duplicates Z: 9 12.867 1.993 0.430 0.739 1.000 0.250 CB 1.288 9 residues pruned to eliminate duplicates Z: 11 10.325 1.946 0.307 0.713 0.900 0.700 CB 1.176 11 residues pruned to eliminate duplicates Z: 9 13.741 1.998 0.548 0.630 1.000 0.500 CB 1.390 9 residues pruned to eliminate duplicates Z: 7 6.637 1.989 0.485 0.488 0.667 0.333 CB 1.394 7 residues pruned to eliminate duplicates Z: 9 10.109 1.803 0.538 0.521 0.875 0.625 N 1.442 20 residues pruned to eliminate duplicates Z: 7 7.627 1.712 0.648 0.569 0.833 0.333 N 1.239 7 residues pruned to eliminate duplicates Z: 9 4.860 1.664 0.246 0.444 0.875 0.500 N 1.003 9 residues pruned to eliminate duplicates Z: 10 8.636 1.837 0.394 0.570 0.778 0.333 CB 1.350 7 residues pruned to eliminate duplicates Z: 10 8.345 1.864 0.394 0.661 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 12 9.467 1.827 0.448 0.498 0.909 0.455 CB 1.190 12 residues pruned to eliminate duplicates Z: 13 9.454 1.823 0.306 0.605 0.917 0.500 CB 1.132 10 residues pruned to eliminate duplicates Z: 9 11.254 1.887 0.397 0.791 0.875 0.750 CB 1.336 9 residues pruned to eliminate duplicates Z: 13 6.276 1.727 0.481 0.369 0.750 0.417 CB 1.087 21 residues pruned to eliminate duplicates Z: 8 7.019 1.544 0.296 0.694 1.000 0.143 N 1.110 9 residues pruned to eliminate duplicates Z: 6 4.653 1.687 0.392 0.373 0.800 0.200 O 1.268 6 residues pruned to eliminate duplicates Z: 14 7.765 1.596 0.325 0.671 0.846 0.462 CB 1.028 9 residues pruned to eliminate duplicates Z: 9 7.749 1.918 0.063 0.577 0.875 0.625 CB 1.425 9 residues pruned to eliminate duplicates Z: 12 6.867 1.838 0.293 0.486 0.727 0.545 CB 1.216 21 residues pruned to eliminate duplicates Z: 9 5.850 1.773 -0.014 0.622 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 11 8.018 1.902 0.326 0.517 0.700 0.300 CB 1.412 12 residues pruned to eliminate duplicates Z: 8 9.541 1.856 0.126 0.762 1.000 0.571 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 3.404 1.701 0.292 0.510 0.833 0.500 N 0.751 6 residues pruned to eliminate duplicates Z: 7 5.245 1.786 0.293 0.668 0.833 0.500 CB 0.953 7 residues pruned to eliminate duplicates 6 1.844 1.388 0.766 0.204 0.800 0.200 CB 0.597 ? Z: 7 5.359 1.827 0.237 0.587 0.833 0.333 CB 1.069 8 residues pruned to eliminate duplicates Z: 6 3.543 1.636 0.050 0.539 0.800 0.400 N 1.109 4 residues pruned to eliminate duplicates Z: 6 4.316 1.560 0.875 0.284 0.800 0.400 N 1.051 Z: 7 8.655 2.128 0.285 0.473 1.000 0.333 CB 1.328 14 residues pruned to eliminate duplicates Z: 16 8.102 1.702 0.530 0.595 0.733 0.400 CB 1.000 12 residues pruned to eliminate duplicates Z: 11 13.634 1.977 0.233 0.820 0.900 0.700 CB 1.489 11 residues pruned to eliminate duplicates Z: 13 8.255 2.177 0.199 0.401 0.667 0.250 CB 1.521 13 residues pruned to eliminate duplicates Z: 12 9.910 2.114 0.343 0.469 0.727 0.182 N 1.493 11 residues pruned to eliminate duplicates Z: 8 19.733 2.122 0.851 0.845 0.857 0.714 N 1.647 8 residues pruned to eliminate duplicates Z: 17 15.798 1.987 0.581 0.529 0.875 0.250 N 1.396 27 residues pruned to eliminate duplicates Z: 11 10.604 1.945 0.408 0.725 0.800 0.400 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 22.216 2.280 0.685 0.779 0.889 0.333 N 1.696 10 residues pruned to eliminate duplicates Z: 12 15.894 1.965 0.723 0.735 0.909 0.636 CB 1.260 12 residues pruned to eliminate duplicates Z: 6 5.347 1.844 0.260 0.380 0.800 0.600 CB 1.462 Z: 6 5.111 1.610 0.114 0.656 0.800 0.600 CB 1.378 6 residues pruned to eliminate duplicates Z: 10 10.656 1.883 0.780 0.641 0.778 0.444 CB 1.194 6 residues pruned to eliminate duplicates Z: 7 7.935 1.753 0.337 0.814 0.833 0.667 CB 1.263 7 residues pruned to eliminate duplicates Z: 16 10.842 1.828 0.382 0.661 0.800 0.467 CB 1.194 19 residues pruned to eliminate duplicates Z: 9 8.471 1.714 0.666 0.518 0.875 0.375 CB 1.178 9 residues pruned to eliminate duplicates Z: 14 7.348 1.719 0.345 0.438 0.692 0.385 O 1.358 14 residues pruned to eliminate duplicates Z: 12 5.411 1.919 0.240 0.419 0.545 0.364 CB 1.368 12 residues pruned to eliminate duplicates Z: 16 11.381 1.866 0.568 0.547 0.667 0.400 CB 1.440 15 residues pruned to eliminate duplicates Z: 8 7.836 1.770 0.394 0.707 0.714 0.571 O 1.392 8 residues pruned to eliminate duplicates Z: 9 7.847 1.854 0.468 0.614 0.750 0.500 CB 1.220 9 residues pruned to eliminate duplicates Z: 15 9.287 1.698 0.354 0.479 0.857 0.500 CB 1.286 12 residues pruned to eliminate duplicates Z: 7 12.875 1.848 0.481 0.880 1.000 0.833 CB 1.392 7 residues pruned to eliminate duplicates Z: 11 9.418 1.823 0.844 0.490 0.800 0.300 CB 1.118 11 residues pruned to eliminate duplicates Z: 10 14.132 1.919 0.889 0.640 1.000 0.222 CB 1.140 11 residues pruned to eliminate duplicates Z: 11 13.641 1.833 0.925 0.691 0.900 0.200 CB 1.141 10 residues pruned to eliminate duplicates Z: 12 13.507 1.693 0.621 0.717 1.000 0.364 CB 1.219 11 residues pruned to eliminate duplicates Z: 8 12.563 1.839 0.729 0.804 1.000 0.714 CB 1.145 8 residues pruned to eliminate duplicates Z: 9 10.715 1.955 0.698 0.500 0.875 0.375 CB 1.304 9 residues pruned to eliminate duplicates Z: 7 6.161 1.793 0.336 0.456 0.833 0.500 CB 1.318 8 residues pruned to eliminate duplicates Z: 8 5.851 1.526 0.533 0.415 0.857 0.143 N 1.205 7 residues pruned to eliminate duplicates Z: 9 4.227 1.475 0.375 0.494 0.750 0.250 N 0.989 9 residues pruned to eliminate duplicates Z: 11 4.773 1.816 0.502 0.133 0.700 0.000 CB 1.248 13 residues pruned to eliminate duplicates Z: 10 3.730 1.331 0.201 0.548 0.889 0.333 N 0.834 10 residues pruned to eliminate duplicates Z: 7 2.201 1.678 0.137 0.207 0.500 0.167 CB 1.332 7 residues pruned to eliminate duplicates Z: 8 2.116 1.773 0.238 0.129 0.429 0.000 N 1.351 8 residues pruned to eliminate duplicates Z: 10 4.133 1.912 0.178 0.187 0.556 0.222 N 1.603 10 residues pruned to eliminate duplicates Z: 11 3.852 1.921 0.225 0.192 0.500 0.200 N 1.496 11 residues pruned to eliminate duplicates Z: 7 4.041 1.946 0.317 0.313 0.500 0.500 O 1.585 7 residues pruned to eliminate duplicates Z: 7 3.212 1.793 0.493 0.138 0.667 0.167 CB 1.152 7 residues pruned to eliminate duplicates Z: 11 5.312 1.531 0.430 0.220 0.800 0.300 CB 1.332 8 residues pruned to eliminate duplicates 424 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 7 D: 6 E: 19 F: 6 G: 6 H: 6 I: 10 J: 6 K: 8 L: 12 M: 6 N: 10 O: 6 P: 7 Q: 6 R: 7 S: 12 T: 8 U: 6 V: 13 W: 10 X: 10 Y: 10 Z: 9 Z: 8 Z: 16 Z: 7 Z: 12 Z: 8 Z: 9 Z: 13 Z: 10 Z: 12 Z: 15 Z: 11 Z: 7 Z: 17 Z: 20 Z: 6 Z: 9 Z: 7 Z: 14 CC for partial structure against native data = 14.28 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.458, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.568, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.574, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.575, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4253 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 946 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 16.697 2.166 0.416 0.879 0.909 0.636 CB 1.309 B: 10 13.983 2.183 0.647 0.832 0.889 0.556 CB 1.095 11 residues pruned to eliminate duplicates C: 11 4.011 1.892 0.011 0.364 0.700 0.500 CB 1.096 D: 9 5.261 1.856 0.940 0.561 0.625 0.500 CB 0.779 E: 9 11.309 2.003 0.277 0.695 1.000 0.125 N 1.308 F: 8 3.685 1.928 0.183 0.883 1.000 0.714 CB 0.441 8 residues pruned to eliminate duplicates G: 8 13.258 2.137 0.818 0.807 1.000 0.571 CB 0.987 8 residues pruned to eliminate duplicates H: 10 7.854 2.043 0.519 0.607 0.667 0.444 CB 1.143 9 residues pruned to eliminate duplicates I: 6 6.800 1.557 0.792 0.729 0.800 0.400 CB 1.108 J: 13 16.138 2.109 0.689 0.758 0.917 0.583 CB 1.134 13 residues pruned to eliminate duplicates K: 8 13.047 2.260 0.242 0.824 0.857 0.714 N 1.548 L: 8 2.896 2.181 0.409 0.763 0.857 0.714 CB 0.329 8 residues pruned to eliminate duplicates M: 10 3.776 1.783 0.413 0.313 0.556 0.222 CB 1.105 N: 8 4.538 1.980 0.452 0.819 1.000 0.714 CB 0.452 9 residues pruned to eliminate duplicates O: 9 8.094 2.140 0.409 0.313 0.750 0.375 CB 1.557 10 residues pruned to eliminate duplicates P: 12 10.681 1.976 0.545 0.800 0.909 0.909 CB 0.893 12 residues pruned to eliminate duplicates Q: 9 6.476 1.792 0.136 0.761 0.875 0.500 CB 1.019 R: 13 9.247 2.127 0.060 0.418 0.917 0.583 CB 1.406 S: 14 11.197 1.898 0.391 0.649 0.846 0.615 CB 1.210 14 residues pruned to eliminate duplicates T: 11 13.718 2.178 0.323 0.550 1.000 0.600 CB 1.433 13 residues pruned to eliminate duplicates U: 13 8.167 1.764 0.267 0.495 1.000 0.500 CB 1.060 V: 8 7.272 1.859 0.173 0.748 0.857 0.857 CB 1.178 W: 11 13.781 1.783 0.356 0.897 1.000 0.800 CB 1.290 X: 6 4.501 1.788 0.647 0.614 0.800 0.600 CB 0.767 Y: 6 4.518 1.762 0.516 0.415 0.800 0.400 N 1.034 Z: 6 10.643 2.081 0.706 0.639 0.800 0.600 CB 1.471 6 residues pruned to eliminate duplicates Z: 11 6.356 1.829 0.205 0.358 0.900 0.300 CB 1.181 Z: 7 2.581 2.036 0.685 0.631 0.667 0.667 CB 0.407 7 residues pruned to eliminate duplicates Z: 11 16.237 1.953 0.669 0.785 1.000 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 9 7.930 1.832 0.125 0.796 0.875 0.750 CB 1.199 9 residues pruned to eliminate duplicates Z: 10 6.580 1.810 0.264 0.818 0.667 0.556 CB 1.091 Z: 8 6.132 1.628 0.321 0.596 0.857 0.429 CB 1.147 Z: 9 12.260 2.045 0.529 0.632 0.875 0.500 CB 1.399 Z: 9 5.635 1.933 0.420 0.341 0.750 0.375 CB 1.151 9 residues pruned to eliminate duplicates Z: 12 11.439 1.833 0.590 0.751 0.909 0.727 CB 1.041 Z: 7 2.884 1.587 0.079 0.373 0.667 0.667 CB 1.181 Z: 11 8.437 1.907 0.493 0.764 0.800 0.500 CB 0.927 9 residues pruned to eliminate duplicates Z: 7 7.539 1.958 0.259 0.696 0.833 0.500 CB 1.254 Z: 10 6.669 1.688 0.113 0.665 0.889 0.667 CB 1.142 8 residues pruned to eliminate duplicates Z: 9 11.521 1.748 0.466 0.846 0.875 0.750 N 1.350 Z: 9 7.146 1.758 0.216 0.712 0.875 0.500 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 8.770 1.979 0.222 0.768 1.000 0.600 CB 1.279 Z: 11 17.582 2.236 0.700 0.759 0.900 0.700 CB 1.291 11 residues pruned to eliminate duplicates Z: 12 12.255 2.205 0.204 0.512 0.909 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 7 3.070 1.706 0.412 0.355 0.667 0.333 CB 0.913 Z: 9 10.016 1.489 1.145 0.736 0.750 0.625 O 1.197 Z: 9 2.114 1.568 0.024 0.560 0.875 0.500 CB 0.502 9 residues pruned to eliminate duplicates Z: 8 10.052 1.834 0.653 0.698 0.857 0.571 N 1.220 Z: 9 5.837 1.820 0.255 0.616 0.750 0.625 CB 1.079 9 residues pruned to eliminate duplicates Z: 6 4.624 1.800 0.654 0.547 0.600 0.400 CB 1.106 Z: 9 4.758 1.861 0.320 0.366 0.625 0.500 CB 1.265 Z: 13 9.308 1.846 0.153 0.506 0.833 0.417 N 1.505 15 residues pruned to eliminate duplicates Z: 12 4.201 1.625 0.111 0.310 0.727 0.455 CB 1.191 Z: 7 2.463 1.783 0.929 0.562 0.500 0.333 CB 0.550 Z: 7 6.557 1.872 0.425 0.354 0.833 0.333 N 1.410 Z: 11 9.837 1.831 0.511 0.825 1.000 0.900 CB 0.849 11 residues pruned to eliminate duplicates Z: 10 11.976 2.183 0.463 0.767 0.778 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 2.966 1.895 0.302 0.481 0.500 0.375 CB 0.867 Z: 6 7.551 1.841 0.465 0.757 1.000 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 12 11.224 2.191 0.148 0.479 0.909 0.636 CB 1.511 12 residues pruned to eliminate duplicates Z: 6 5.526 2.119 0.304 0.594 0.800 0.800 N 1.022 6 residues pruned to eliminate duplicates Z: 11 7.047 1.808 0.573 0.663 0.700 0.400 CB 0.962 Z: 6 7.329 1.845 0.334 0.758 0.800 0.600 CB 1.324 Z: 14 5.492 1.675 -0.062 0.488 0.923 0.538 CB 1.064 9 residues pruned to eliminate duplicates Z: 10 13.646 1.967 0.664 0.702 0.778 0.556 CB 1.487 10 residues pruned to eliminate duplicates Z: 10 3.341 1.455 0.427 0.593 0.889 0.556 CB 0.552 9 residues pruned to eliminate duplicates Z: 19 9.287 2.037 0.190 0.501 0.833 0.500 CB 1.084 10 residues pruned to eliminate duplicates Z: 6 3.144 1.698 0.169 0.802 1.000 0.800 CB 0.544 Z: 6 3.589 1.777 0.525 0.319 0.600 0.400 O 1.205 Z: 9 2.691 1.606 0.024 0.286 0.875 0.500 CB 0.841 Z: 7 7.171 1.969 0.124 0.691 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 2.765 1.618 0.634 0.281 0.600 0.600 O 0.999 Z: 7 11.538 2.193 0.261 0.719 0.833 0.500 CB 1.677 7 residues pruned to eliminate duplicates Z: 7 4.496 1.712 0.003 0.618 1.000 0.833 N 0.955 Z: 6 5.024 1.432 0.118 0.797 1.000 0.800 C 1.082 Z: 9 5.575 1.790 0.139 0.769 0.875 0.625 CB 0.871 7 residues pruned to eliminate duplicates Z: 10 6.828 1.828 0.368 0.384 0.778 0.556 CB 1.323 Z: 6 4.058 1.676 0.491 0.386 0.800 0.400 CB 1.025 Z: 7 3.556 1.594 0.286 0.446 0.667 0.500 O 1.124 Z: 10 10.633 1.701 0.654 0.838 0.889 0.667 CB 1.059 9 residues pruned to eliminate duplicates Z: 10 5.489 1.765 0.285 0.343 0.778 0.556 CB 1.230 10 residues pruned to eliminate duplicates Z: 6 3.279 1.700 0.261 0.291 0.800 0.600 CB 1.081 Z: 12 6.778 1.971 -0.046 0.401 0.909 0.364 N 1.327 8 residues pruned to eliminate duplicates Z: 9 5.419 1.662 0.220 0.594 0.750 0.500 N 1.151 Z: 9 8.241 1.835 0.195 0.712 1.000 0.750 CB 1.097 9 residues pruned to eliminate duplicates Z: 6 7.032 1.889 0.325 0.385 1.000 0.800 N 1.419 Z: 11 10.249 1.871 0.572 0.405 0.900 0.500 CB 1.353 Z: 12 8.980 1.872 0.404 0.669 0.818 0.364 CB 1.076 12 residues pruned to eliminate duplicates 6 1.337 1.688 -0.001 0.406 0.600 0.200 CB 0.652 ? Z: 6 3.017 1.679 0.449 0.441 0.800 0.600 CB 0.737 Z: 7 5.412 1.779 0.635 0.505 0.667 0.333 CB 1.135 Z: 7 4.361 1.613 0.459 0.382 0.667 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 22 7.818 1.949 0.199 0.351 0.762 0.381 CB 1.125 22 residues pruned to eliminate duplicates Z: 7 4.285 1.728 0.127 0.403 0.667 0.167 CB 1.492 Z: 7 3.666 1.759 0.145 0.408 0.833 0.667 CB 0.981 7 residues pruned to eliminate duplicates 6 1.788 1.614 -0.060 0.297 1.000 0.600 CB 0.661 ? Z: 13 3.678 1.614 0.115 0.352 0.833 0.167 CB 0.832 12 residues pruned to eliminate duplicates Z: 7 3.772 1.462 0.136 0.512 1.000 0.833 N 0.916 Z: 7 4.105 1.606 0.239 0.683 0.667 0.667 CB 1.068 Z: 6 8.191 2.194 0.204 0.432 1.000 0.600 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 2.364 1.948 -0.202 0.451 0.800 0.600 CB 0.894 Z: 6 4.426 1.603 0.196 0.604 0.800 0.600 O 1.169 Z: 9 6.387 1.821 0.346 0.381 1.000 0.625 CB 1.045 Z: 6 2.012 1.695 -0.134 0.628 0.800 0.800 CB 0.679 7 1.834 1.597 0.503 0.350 0.500 0.333 CB 0.734 ? Z: 11 4.219 1.661 0.194 0.300 0.900 0.400 CB 0.935 11 residues pruned to eliminate duplicates Z: 7 5.984 1.756 0.361 0.516 0.833 0.833 CB 1.207 Z: 12 6.025 1.797 0.056 0.458 0.818 0.455 CB 1.222 Z: 10 9.512 1.828 0.440 0.705 0.889 0.444 CB 1.125 10 residues pruned to eliminate duplicates Z: 10 13.165 1.773 0.997 0.842 0.889 0.889 N 1.039 10 residues pruned to eliminate duplicates Z: 9 5.304 1.516 0.526 0.749 0.875 0.875 CB 0.742 9 residues pruned to eliminate duplicates Z: 9 6.927 1.554 0.335 0.547 1.000 0.625 CB 1.128 Z: 10 3.507 1.557 0.149 0.339 0.778 0.444 N 1.000 10 residues pruned to eliminate duplicates Z: 8 8.453 1.732 0.182 0.531 1.000 0.714 CB 1.514 8 residues pruned to eliminate duplicates Z: 7 4.266 1.851 0.341 0.433 0.667 0.333 CB 1.128 9 residues pruned to eliminate duplicates Z: 6 3.651 1.287 0.433 0.831 1.000 1.000 CB 0.665 Z: 11 8.744 1.836 0.438 0.403 0.800 0.400 N 1.450 11 residues pruned to eliminate duplicates Z: 7 3.062 1.523 0.447 0.239 0.833 0.333 CB 0.921 Z: 12 10.123 2.000 0.776 0.523 0.818 0.636 CB 1.027 12 residues pruned to eliminate duplicates Z: 6 2.821 1.815 -0.046 0.444 0.800 0.600 CB 0.964 7 residues pruned to eliminate duplicates Z: 7 6.701 1.935 0.276 0.868 0.833 0.833 CB 0.971 7 residues pruned to eliminate duplicates Z: 8 3.517 1.642 0.368 0.830 0.857 0.714 CB 0.519 8 residues pruned to eliminate duplicates Z: 8 5.124 1.583 0.064 0.836 0.857 0.571 O 1.005 Z: 13 3.991 1.597 0.484 0.126 0.750 0.333 CB 1.036 Z: 11 5.811 1.736 0.485 0.425 0.800 0.400 CB 0.963 11 residues pruned to eliminate duplicates 6 1.681 1.651 0.531 0.110 0.800 0.400 CB 0.609 ? Z: 12 8.559 1.610 0.637 0.712 0.818 0.636 CB 0.987 6 residues pruned to eliminate duplicates Z: 8 6.149 1.642 0.329 0.807 0.857 0.857 CB 0.951 8 residues pruned to eliminate duplicates Z: 13 11.091 1.636 0.423 0.817 0.917 0.833 CB 1.139 10 residues pruned to eliminate duplicates Z: 6 2.355 1.624 0.093 0.313 0.600 0.400 CB 1.215 Z: 6 4.671 1.328 0.711 0.339 1.000 0.400 O 1.095 Z: 6 2.272 1.147 0.756 0.611 0.600 0.600 N 0.757 Z: 9 5.720 1.346 0.381 0.824 1.000 0.875 CB 0.821 6 residues pruned to eliminate duplicates Z: 6 4.546 1.520 0.502 0.323 1.000 0.600 CB 1.081 Z: 7 7.671 1.584 0.681 0.741 0.833 0.833 N 1.138 Z: 6 5.819 1.707 0.445 0.668 1.000 0.600 CB 0.904 6 1.714 2.013 0.276 0.208 0.400 0.200 CB 1.053 ? Z: 6 4.078 1.827 0.329 0.338 0.800 0.200 CB 1.120 Z: 6 4.605 1.742 1.211 0.272 0.800 0.400 CB 0.865 Z: 6 2.588 1.612 0.277 0.274 0.800 0.600 CB 0.908 Z: 8 7.077 1.914 0.308 0.789 1.000 0.714 CB 0.829 Z: 9 2.488 1.259 0.061 0.397 0.875 0.625 N 0.839 Z: 6 6.219 1.682 0.239 0.811 1.000 0.800 CB 1.018 Z: 7 7.375 1.576 0.547 0.742 1.000 0.333 CB 0.994 Z: 8 2.339 1.157 0.255 0.315 1.000 0.286 CB 0.748 7 1.957 1.133 0.567 0.347 0.667 0.333 O 0.797 ? 7 1.762 1.543 0.178 0.484 0.833 0.500 CB 0.483 ? Z: 6 4.646 1.486 0.859 0.300 0.800 0.400 O 1.176 6 residues pruned to eliminate duplicates Z: 12 6.807 1.692 0.587 0.271 0.727 0.273 N 1.364 8 residues pruned to eliminate duplicates Z: 8 6.707 1.766 0.353 0.650 1.000 0.714 CB 0.923 7 residues pruned to eliminate duplicates Z: 6 5.433 1.654 0.275 0.604 1.000 1.000 O 1.043 6 residues pruned to eliminate duplicates Z: 6 3.927 1.418 0.574 0.394 0.800 0.400 N 1.099 Z: 8 6.401 1.668 0.770 0.441 0.857 0.571 N 1.015 Z: 6 6.856 1.853 0.501 0.585 1.000 0.600 CB 1.016 Z: 16 7.168 1.978 0.098 0.383 0.867 0.667 CB 1.113 16 residues pruned to eliminate duplicates Z: 6 14.775 2.269 0.233 0.806 1.000 1.000 CB 1.809 Z: 8 6.060 1.814 0.397 0.661 1.000 0.571 CB 0.778 Z: 6 3.521 1.432 0.553 0.288 0.800 0.600 O 1.124 Z: 7 8.062 1.445 0.437 0.796 1.000 0.833 N 1.222 6 residues pruned to eliminate duplicates Z: 9 6.735 1.493 0.476 0.672 1.000 1.000 CB 0.921 Z: 7 2.673 1.766 0.078 0.414 0.833 0.500 CB 0.753 Z: 6 2.289 1.089 0.481 0.479 0.800 0.600 N 0.810 Z: 7 3.942 1.903 0.348 0.378 0.667 0.500 N 1.072 Z: 11 3.808 1.382 0.415 0.306 0.800 0.300 CB 0.954 Z: 9 3.584 1.780 0.396 0.298 0.625 0.375 N 1.022 9 residues pruned to eliminate duplicates Z: 6 5.950 1.428 0.487 0.777 1.000 0.400 CB 0.981 Z: 6 2.227 1.199 0.270 0.361 0.800 0.400 N 0.950 Z: 7 3.373 1.638 0.028 0.754 0.833 0.667 CB 0.783 Z: 12 4.816 1.490 0.664 0.566 0.636 0.455 N 0.863 12 residues pruned to eliminate duplicates Z: 9 7.001 1.783 0.299 0.614 0.750 0.375 CB 1.279 Z: 10 3.871 1.450 0.307 0.239 0.778 0.444 CB 1.184 6 1.573 1.869 -0.029 0.278 0.600 0.200 CB 0.830 ? Z: 14 5.882 1.894 0.040 0.448 0.769 0.538 CB 1.135 10 residues pruned to eliminate duplicates Z: 12 9.805 2.114 0.407 0.456 0.818 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 12 6.378 1.804 0.378 0.313 0.727 0.273 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 4.259 1.635 0.824 0.245 0.667 0.500 N 1.173 Z: 6 6.465 1.612 0.257 0.743 1.000 0.600 N 1.149 Z: 9 6.122 2.022 0.157 0.414 0.875 0.500 CB 1.157 7 residues pruned to eliminate duplicates Z: 10 9.225 1.844 0.745 0.419 0.778 0.444 CB 1.336 Z: 6 3.760 1.732 0.436 0.356 1.000 0.600 N 0.790 12 residues pruned to eliminate duplicates Z: 13 2.821 1.583 0.300 0.209 0.750 0.500 CB 0.744 Z: 9 4.808 1.658 0.269 0.339 0.750 0.500 CB 1.284 9 residues pruned to eliminate duplicates Z: 11 5.046 1.573 0.247 0.420 0.900 0.400 CB 0.983 Z: 8 3.963 1.661 0.566 0.434 0.857 0.429 CB 0.720 Z: 10 3.166 1.639 0.607 0.279 0.444 0.222 N 1.157 Z: 9 2.903 1.515 0.522 0.303 0.750 0.250 CB 0.739 Z: 7 2.456 1.442 0.428 0.150 0.833 0.333 CB 0.900 7 residues pruned to eliminate duplicates Z: 6 3.035 1.603 0.281 0.100 0.800 0.400 N 1.378 5 residues pruned to eliminate duplicates Z: 6 5.420 1.678 0.402 0.877 1.000 1.000 CB 0.748 6 residues pruned to eliminate duplicates 6 1.610 1.153 0.475 0.309 0.600 0.400 N 0.872 ? Z: 8 15.586 1.760 0.774 0.864 1.000 0.714 N 1.383 13 residues pruned to eliminate duplicates Z: 7 4.483 1.646 0.385 0.361 0.667 0.500 CB 1.399 Z: 9 6.140 1.678 0.531 0.536 0.750 0.250 CB 1.087 Z: 9 5.044 1.670 0.445 0.280 0.875 0.625 CB 1.083 Z: 9 9.817 1.816 0.500 0.813 1.000 1.000 CB 0.971 5 residues pruned to eliminate duplicates 7 1.708 1.511 -0.132 0.282 0.667 0.500 CB 1.020 ? Z: 10 7.226 1.917 0.322 0.545 0.778 0.556 CB 1.169 10 residues pruned to eliminate duplicates 6 1.659 1.152 0.382 0.383 0.800 0.600 C 0.660 ? 7 1.422 1.386 0.337 0.083 0.500 0.167 CB 1.075 ? 6 1.273 1.235 0.363 0.360 0.800 0.600 CB 0.491 ? Z: 6 2.843 1.464 0.518 0.297 0.600 0.400 N 1.196 Z: 6 6.290 1.548 0.584 0.495 1.000 0.400 N 1.154 Z: 11 4.947 1.658 -0.068 0.518 0.900 0.300 O 1.105 8 residues pruned to eliminate duplicates Z: 9 3.700 1.662 0.002 0.301 0.750 0.250 CB 1.308 Z: 11 4.881 1.502 0.148 0.450 0.800 0.300 CB 1.178 Z: 9 2.120 1.530 0.208 0.122 0.625 0.375 N 1.043 Z: 13 10.778 1.731 0.310 0.649 0.917 0.583 CB 1.302 15 residues pruned to eliminate duplicates 6 1.089 1.034 0.040 0.298 0.800 0.800 N 0.710 ? Z: 14 8.617 1.779 0.215 0.488 0.846 0.615 CB 1.323 Z: 10 5.225 1.515 0.579 0.213 0.778 0.333 N 1.313 Z: 7 4.827 1.539 0.610 0.565 0.833 0.667 N 0.896 Z: 9 5.068 1.348 0.837 0.437 1.000 0.500 N 0.772 Z: 9 4.845 1.621 0.346 0.567 0.875 0.500 CB 0.841 9 residues pruned to eliminate duplicates Z: 6 2.267 1.542 0.325 0.375 0.600 0.600 CB 0.945 Z: 10 7.937 2.080 0.050 0.521 0.889 0.556 CB 1.335 10 residues pruned to eliminate duplicates Z: 6 2.915 1.329 0.536 0.417 0.600 0.200 CA 1.160 Z: 8 2.649 1.566 0.034 0.256 0.714 0.714 CB 1.145 Z: 8 3.498 1.521 0.378 0.363 0.714 0.286 CB 1.023 6 1.597 1.677 0.290 0.100 0.600 0.200 CB 0.917 ? Z: 7 4.039 1.330 0.357 0.637 1.000 0.500 O 0.804 Z: 8 4.409 1.546 -0.022 0.514 0.857 0.714 N 1.268 Z: 7 5.613 1.760 0.258 0.769 1.000 0.667 CB 0.815 7 residues pruned to eliminate duplicates Z: 10 5.446 1.525 0.244 0.801 0.889 0.778 CB 0.827 Z: 10 4.551 1.646 0.730 0.240 0.556 0.222 CB 1.296 Z: 8 13.558 2.134 0.493 0.617 0.857 0.429 N 1.680 8 residues pruned to eliminate duplicates Z: 8 11.202 2.279 0.612 0.466 0.714 0.429 N 1.670 9 residues pruned to eliminate duplicates Z: 13 8.042 1.896 0.311 0.467 0.667 0.417 CB 1.448 11 residues pruned to eliminate duplicates Z: 10 4.024 1.599 0.351 0.358 0.778 0.444 CB 0.930 Z: 6 2.006 1.178 0.455 0.343 0.600 0.400 O 1.034 7 1.196 1.232 -0.170 0.250 0.667 0.500 O 0.954 ? Using tripeptides from previous cycle as seeds Z: 10 16.264 1.876 0.327 0.891 1.000 0.889 O 1.565 11 residues pruned to eliminate duplicates Z: 11 12.699 1.735 0.241 0.867 1.000 0.900 CB 1.365 11 residues pruned to eliminate duplicates Z: 12 12.682 1.917 0.374 0.669 0.818 0.636 CB 1.517 12 residues pruned to eliminate duplicates Z: 8 9.929 1.985 0.151 0.896 0.857 0.857 O 1.372 8 residues pruned to eliminate duplicates Z: 8 13.944 2.025 0.530 0.871 0.857 0.714 CB 1.447 8 residues pruned to eliminate duplicates Z: 8 9.317 1.869 0.415 0.696 0.857 0.714 CB 1.299 8 residues pruned to eliminate duplicates Z: 10 11.184 1.837 0.502 0.771 0.889 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 14.706 2.019 0.612 0.894 0.857 0.857 N 1.430 8 residues pruned to eliminate duplicates Z: 11 3.997 1.624 0.197 0.449 0.900 0.200 CB 0.761 Z: 6 3.768 1.644 0.456 0.436 1.000 0.400 CB 0.752 6 residues pruned to eliminate duplicates Z: 6 8.033 1.644 0.507 0.778 1.000 0.600 N 1.135 6 residues pruned to eliminate duplicates Z: 12 6.284 1.676 0.601 0.414 0.636 0.182 CB 1.214 Z: 6 2.339 1.399 0.088 0.154 1.000 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 6.369 1.790 0.085 0.671 1.000 0.600 CB 1.252 17 residues pruned to eliminate duplicates Z: 6 5.997 1.420 0.776 0.664 0.800 0.400 CA 1.141 7 residues pruned to eliminate duplicates Z: 6 5.276 1.565 0.303 0.456 1.000 0.200 O 1.211 5 residues pruned to eliminate duplicates Z: 7 4.216 1.507 0.289 0.521 0.667 0.333 CB 1.302 7 residues pruned to eliminate duplicates Z: 6 9.778 1.985 0.388 0.643 1.000 0.800 CB 1.389 7 residues pruned to eliminate duplicates Z: 6 5.289 1.639 0.205 0.498 1.000 1.000 CB 1.199 Z: 6 18.479 1.907 1.219 0.847 1.000 0.800 CB 1.450 9 residues pruned to eliminate duplicates Z: 10 12.666 1.700 0.402 0.847 1.000 0.556 CB 1.314 10 residues pruned to eliminate duplicates Z: 8 9.874 1.810 0.957 0.596 0.714 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 9 14.055 1.842 0.779 0.738 0.875 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 10 9.917 1.590 0.742 0.758 1.000 0.889 CB 0.949 10 residues pruned to eliminate duplicates Z: 7 7.912 1.807 0.596 0.769 0.833 0.833 N 1.059 7 residues pruned to eliminate duplicates Z: 9 13.044 1.832 0.626 0.827 0.875 0.750 N 1.334 9 residues pruned to eliminate duplicates Z: 9 14.216 1.851 0.716 0.814 0.875 0.750 N 1.376 9 residues pruned to eliminate duplicates Z: 7 6.838 1.659 0.269 0.685 1.000 0.667 CB 1.119 9 residues pruned to eliminate duplicates Z: 8 8.042 1.534 0.260 0.732 1.000 0.857 CB 1.276 8 residues pruned to eliminate duplicates Z: 6 6.072 1.563 0.258 0.697 1.000 0.400 CA 1.154 6 residues pruned to eliminate duplicates 7 1.929 1.308 0.576 0.154 0.667 0.167 N 0.876 ? Z: 10 6.410 1.826 0.467 0.302 0.667 0.333 CB 1.492 10 residues pruned to eliminate duplicates Z: 11 9.102 1.920 0.540 0.284 0.800 0.400 CB 1.551 20 residues pruned to eliminate duplicates Z: 6 5.410 2.022 0.466 0.369 0.800 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 7 10.106 2.155 0.686 0.406 0.833 0.333 CB 1.505 7 residues pruned to eliminate duplicates Z: 8 7.372 2.182 0.672 0.376 0.571 0.571 CB 1.526 9 residues pruned to eliminate duplicates Z: 6 5.187 1.622 0.135 0.448 1.000 0.600 O 1.329 Z: 6 3.215 1.553 0.264 0.337 1.000 0.400 O 0.875 6 residues pruned to eliminate duplicates Z: 7 3.781 1.434 0.451 0.435 0.667 0.000 C 1.190 6 residues pruned to eliminate duplicates Z: 7 6.045 1.407 0.599 0.373 1.000 0.500 C 1.256 7 residues pruned to eliminate duplicates 6 1.963 1.206 0.227 0.627 0.800 0.400 N 0.658 ? Z: 9 8.127 1.478 0.349 0.837 1.000 0.625 N 1.078 7 residues pruned to eliminate duplicates Z: 7 8.940 1.725 0.230 0.787 1.000 0.667 CB 1.336 7 residues pruned to eliminate duplicates Z: 7 9.091 1.827 0.772 0.701 0.833 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 7.185 1.733 0.444 0.764 0.800 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 7 6.959 1.765 0.487 0.574 0.833 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 8 8.683 1.819 0.313 0.831 1.000 0.714 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 9.169 2.039 0.265 0.757 1.000 0.600 CB 1.264 7 residues pruned to eliminate duplicates Z: 6 7.855 2.031 0.064 0.707 1.000 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 7 6.121 1.802 0.256 0.621 0.833 0.667 CB 1.182 6 residues pruned to eliminate duplicates Z: 6 3.660 1.463 0.831 0.433 0.800 0.200 O 0.819 6 residues pruned to eliminate duplicates Z: 15 9.189 2.052 0.160 0.434 0.857 0.643 CB 1.288 15 residues pruned to eliminate duplicates Z: 12 10.199 2.198 0.254 0.479 0.818 0.636 CB 1.393 12 residues pruned to eliminate duplicates Z: 12 12.242 2.252 0.264 0.458 0.909 0.545 CB 1.488 12 residues pruned to eliminate duplicates Z: 6 6.237 1.955 0.505 0.426 0.800 0.400 CB 1.280 6 residues pruned to eliminate duplicates Z: 11 12.974 2.233 0.289 0.564 0.900 0.700 CB 1.487 11 residues pruned to eliminate duplicates Z: 19 11.436 2.151 0.361 0.477 0.778 0.556 CB 1.212 20 residues pruned to eliminate duplicates Z: 7 7.598 1.728 0.356 0.752 0.833 0.333 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 5.679 1.657 0.460 0.538 0.750 0.375 CB 1.067 9 residues pruned to eliminate duplicates Z: 9 4.722 1.843 0.198 0.485 0.750 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 11 4.289 1.652 0.476 0.339 0.700 0.500 CB 0.946 7 residues pruned to eliminate duplicates Z: 8 5.974 1.722 0.558 0.610 0.714 0.286 N 1.062 Z: 6 3.509 1.909 0.344 0.668 1.000 0.800 CB 0.524 Z: 6 7.113 1.946 0.203 0.600 1.000 0.600 CB 1.235 7 residues pruned to eliminate duplicates Z: 11 8.267 1.821 0.296 0.483 0.800 0.400 CB 1.409 11 residues pruned to eliminate duplicates Z: 6 4.160 1.885 0.200 0.509 0.600 0.000 CB 1.359 6 residues pruned to eliminate duplicates Z: 10 9.351 1.893 0.269 0.525 1.000 0.333 CB 1.266 10 residues pruned to eliminate duplicates Z: 13 8.783 1.811 0.300 0.609 0.833 0.583 CB 1.166 13 residues pruned to eliminate duplicates Z: 13 9.285 1.842 0.106 0.517 0.917 0.333 CB 1.410 13 residues pruned to eliminate duplicates Z: 13 9.498 1.814 0.207 0.549 0.917 0.500 CB 1.303 20 residues pruned to eliminate duplicates Z: 8 6.660 1.590 0.252 0.806 1.000 0.857 CB 0.968 7 residues pruned to eliminate duplicates Z: 10 7.613 1.605 0.439 0.829 0.889 0.778 CB 0.930 9 residues pruned to eliminate duplicates Z: 8 6.666 1.669 0.651 0.734 0.714 0.571 CB 1.037 7 residues pruned to eliminate duplicates Z: 9 6.617 1.727 0.512 0.684 0.750 0.500 CB 1.010 8 residues pruned to eliminate duplicates Z: 10 8.862 1.664 0.479 0.789 1.000 0.556 CB 0.931 9 residues pruned to eliminate duplicates Z: 9 11.695 1.685 0.678 0.864 1.000 0.625 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 10.579 1.665 1.173 0.778 0.889 0.778 CB 0.858 10 residues pruned to eliminate duplicates Z: 9 8.325 1.693 0.518 0.727 0.875 0.500 CB 1.067 9 residues pruned to eliminate duplicates Z: 7 5.568 2.278 0.029 0.487 0.833 0.500 N 1.178 7 residues pruned to eliminate duplicates Z: 10 4.675 1.959 0.035 0.705 0.556 0.444 CB 1.148 10 residues pruned to eliminate duplicates Z: 8 3.432 2.209 -0.038 0.424 0.429 0.286 CB 1.542 8 residues pruned to eliminate duplicates Z: 13 8.532 1.986 0.238 0.477 0.833 0.417 CB 1.231 13 residues pruned to eliminate duplicates Z: 11 11.985 2.118 0.275 0.605 0.900 0.300 N 1.411 10 residues pruned to eliminate duplicates Z: 8 10.986 2.100 0.561 0.811 1.000 0.857 CB 0.966 8 residues pruned to eliminate duplicates Z: 9 17.574 1.965 0.717 0.835 1.000 0.625 CB 1.379 17 residues pruned to eliminate duplicates Z: 12 9.995 1.959 0.346 0.646 1.000 0.545 CB 0.997 12 residues pruned to eliminate duplicates Z: 8 7.272 1.906 0.381 0.408 1.000 0.429 CB 1.149 Z: 6 8.315 1.665 1.014 0.463 1.000 0.400 CB 1.152 5 residues pruned to eliminate duplicates Z: 7 4.707 1.665 0.579 0.489 0.833 0.500 N 0.887 7 residues pruned to eliminate duplicates Z: 9 9.167 1.800 0.629 0.595 0.750 0.625 CB 1.346 7 residues pruned to eliminate duplicates Z: 8 6.576 1.794 0.510 0.663 0.714 0.571 CB 1.104 8 residues pruned to eliminate duplicates Z: 9 5.752 1.608 0.537 0.682 0.875 0.500 CB 0.795 9 residues pruned to eliminate duplicates Z: 6 5.348 1.847 -0.075 0.743 1.000 0.400 CB 1.126 Z: 10 8.627 1.758 0.187 0.793 1.000 0.667 CB 1.066 16 residues pruned to eliminate duplicates Z: 9 11.110 1.784 0.593 0.834 1.000 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 6.643 1.765 0.259 0.707 0.875 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 6 4.553 1.564 0.543 0.481 0.800 0.400 N 1.074 6 residues pruned to eliminate duplicates Z: 6 2.954 1.510 -0.024 0.580 0.800 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 9 6.826 1.733 0.246 0.779 0.875 0.625 CB 0.999 9 residues pruned to eliminate duplicates Z: 10 6.691 2.036 0.219 0.282 0.778 0.667 CB 1.477 12 residues pruned to eliminate duplicates Z: 6 8.416 1.740 0.815 0.453 1.000 0.400 CB 1.251 6 residues pruned to eliminate duplicates Z: 10 7.292 2.054 0.281 0.303 0.778 0.556 N 1.478 10 residues pruned to eliminate duplicates Z: 11 5.762 1.857 0.196 0.278 0.900 0.600 N 1.172 11 residues pruned to eliminate duplicates Z: 10 6.409 1.982 0.143 0.274 0.889 0.556 CB 1.371 10 residues pruned to eliminate duplicates Z: 9 6.523 1.994 0.309 0.241 0.750 0.625 CB 1.590 8 residues pruned to eliminate duplicates Z: 14 9.575 1.844 0.410 0.614 0.923 0.231 CB 0.994 20 residues pruned to eliminate duplicates Z: 15 10.085 1.901 0.387 0.597 0.786 0.429 CB 1.186 14 residues pruned to eliminate duplicates Z: 9 4.591 1.610 0.067 0.423 1.000 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 10 7.231 1.833 0.367 0.541 0.778 0.444 CB 1.188 10 residues pruned to eliminate duplicates Z: 13 7.622 1.877 0.245 0.349 0.833 0.333 CB 1.330 12 residues pruned to eliminate duplicates Z: 9 4.175 1.886 0.086 0.297 0.750 0.250 CB 1.205 9 residues pruned to eliminate duplicates Z: 12 6.918 1.986 -0.101 0.638 0.909 0.364 CB 1.129 12 residues pruned to eliminate duplicates Z: 13 7.549 1.967 0.112 0.591 0.750 0.417 CB 1.218 13 residues pruned to eliminate duplicates Z: 14 7.478 1.908 0.054 0.532 0.846 0.385 CB 1.180 14 residues pruned to eliminate duplicates Z: 7 4.866 2.011 0.264 0.359 0.667 0.333 N 1.364 7 residues pruned to eliminate duplicates Z: 8 3.554 1.910 0.317 0.422 0.571 0.286 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 14.977 2.243 0.239 0.802 1.000 0.800 CB 1.852 11 residues pruned to eliminate duplicates Z: 7 12.662 1.986 0.314 0.769 1.000 0.833 N 1.561 7 residues pruned to eliminate duplicates Z: 7 15.259 2.017 0.487 0.774 1.000 1.000 N 1.630 Z: 9 7.134 1.572 0.320 0.680 0.875 0.500 CB 1.177 Z: 7 11.796 2.020 0.339 0.754 1.000 0.833 N 1.419 7 residues pruned to eliminate duplicates Z: 6 3.779 1.896 0.564 0.431 0.800 0.200 CB 0.766 3 residues pruned to eliminate duplicates Z: 9 15.053 2.069 0.792 0.736 1.000 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 12 9.098 1.832 0.941 0.566 0.545 0.273 CB 1.326 12 residues pruned to eliminate duplicates Z: 12 13.126 1.984 0.616 0.641 0.818 0.273 CB 1.322 10 residues pruned to eliminate duplicates Z: 10 13.960 2.020 0.615 0.642 0.889 0.444 CB 1.405 11 residues pruned to eliminate duplicates Z: 8 6.825 1.935 0.388 0.649 0.857 0.571 CB 0.976 8 residues pruned to eliminate duplicates Z: 23 8.713 1.643 0.449 0.306 0.818 0.227 CB 1.182 23 residues pruned to eliminate duplicates Z: 8 7.416 1.962 0.506 0.627 0.714 0.286 CB 1.179 8 residues pruned to eliminate duplicates Z: 12 7.983 1.942 0.447 0.495 0.727 0.273 CB 1.183 12 residues pruned to eliminate duplicates Z: 12 6.999 1.783 0.351 0.448 0.818 0.273 CB 1.129 12 residues pruned to eliminate duplicates Z: 6 3.625 1.666 0.744 0.223 0.800 0.200 N 0.964 5 residues pruned to eliminate duplicates Z: 6 4.629 1.666 0.343 0.467 0.800 0.400 CB 1.195 4 residues pruned to eliminate duplicates Z: 7 9.118 1.988 0.697 0.876 1.000 0.833 CB 0.801 Z: 9 10.380 1.979 0.501 0.780 0.875 0.625 CB 1.102 7 residues pruned to eliminate duplicates Z: 7 9.916 2.010 0.540 0.873 1.000 0.833 CB 0.953 7 residues pruned to eliminate duplicates Z: 9 11.320 1.982 0.551 0.721 0.875 0.375 CB 1.219 9 residues pruned to eliminate duplicates Z: 9 9.515 1.997 0.471 0.735 0.750 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 8 13.046 1.895 0.608 0.636 1.000 0.429 CB 1.425 9 residues pruned to eliminate duplicates Z: 10 9.008 1.839 0.268 0.830 0.889 0.556 CB 1.089 8 residues pruned to eliminate duplicates Z: 15 16.052 1.912 0.576 0.781 1.000 0.571 CB 1.111 15 residues pruned to eliminate duplicates Z: 10 10.603 2.268 0.143 0.612 0.778 0.444 CB 1.577 10 residues pruned to eliminate duplicates Z: 10 12.045 2.191 0.286 0.688 0.778 0.444 CB 1.543 10 residues pruned to eliminate duplicates Z: 11 13.958 2.262 0.275 0.626 0.900 0.200 CB 1.509 11 residues pruned to eliminate duplicates Z: 11 13.697 2.239 0.466 0.660 0.800 0.400 CB 1.422 11 residues pruned to eliminate duplicates Z: 10 12.428 2.244 0.284 0.655 0.889 0.778 CB 1.401 10 residues pruned to eliminate duplicates Z: 11 13.109 2.069 0.397 0.647 0.800 0.500 CB 1.563 11 residues pruned to eliminate duplicates Z: 12 13.939 2.133 0.544 0.707 0.909 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 13 12.980 2.156 0.457 0.660 0.833 0.417 CB 1.234 13 residues pruned to eliminate duplicates Z: 14 13.791 2.093 0.525 0.696 0.846 0.462 CB 1.185 14 residues pruned to eliminate duplicates Z: 12 4.940 1.971 0.378 0.349 0.545 0.182 CB 1.185 12 residues pruned to eliminate duplicates Z: 6 4.164 1.743 0.379 0.500 0.600 0.600 N 1.290 5 residues pruned to eliminate duplicates Z: 8 5.205 1.587 0.288 0.635 0.857 0.286 CB 0.989 5 residues pruned to eliminate duplicates Z: 9 7.379 1.747 0.560 0.633 0.750 0.375 CB 1.127 10 residues pruned to eliminate duplicates Z: 7 6.238 1.656 0.431 0.794 0.833 0.500 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 2.297 1.711 -0.106 0.761 0.800 0.400 CB 0.666 6 residues pruned to eliminate duplicates Z: 7 3.352 1.612 0.446 0.370 0.667 0.500 CB 1.012 Z: 12 9.238 1.939 0.274 0.786 0.909 0.727 CB 0.964 12 residues pruned to eliminate duplicates Z: 9 8.731 1.888 0.272 0.745 1.000 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 13 10.023 1.798 0.320 0.754 0.917 0.500 CB 1.061 13 residues pruned to eliminate duplicates Z: 12 10.041 1.918 0.414 0.651 0.909 0.364 CB 1.067 12 residues pruned to eliminate duplicates Z: 13 13.571 1.872 0.502 0.782 0.917 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 12 11.139 1.907 0.377 0.741 0.909 0.364 CB 1.134 12 residues pruned to eliminate duplicates Z: 11 12.809 1.930 0.650 0.747 0.900 0.500 CB 1.133 11 residues pruned to eliminate duplicates Z: 13 11.494 1.858 0.533 0.644 0.917 0.583 CB 1.111 13 residues pruned to eliminate duplicates Z: 12 10.845 1.884 0.550 0.682 0.909 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 12 10.108 1.742 0.427 0.565 1.000 0.545 N 1.151 11 residues pruned to eliminate duplicates Z: 10 7.393 1.774 0.203 0.668 0.889 0.444 CB 1.113 10 residues pruned to eliminate duplicates Z: 13 5.951 1.790 0.333 0.358 0.667 0.167 CB 1.259 13 residues pruned to eliminate duplicates Z: 13 12.351 1.844 0.334 0.655 0.917 0.333 N 1.369 13 residues pruned to eliminate duplicates Z: 6 6.700 1.958 0.161 0.599 0.800 0.400 CB 1.499 6 residues pruned to eliminate duplicates Z: 11 3.364 1.767 0.079 0.444 0.700 0.300 CB 0.845 11 residues pruned to eliminate duplicates Z: 14 11.292 1.946 0.079 0.652 1.000 0.462 CB 1.294 12 residues pruned to eliminate duplicates Z: 6 7.622 1.562 1.025 0.849 0.800 0.600 CB 0.998 6 residues pruned to eliminate duplicates Z: 11 4.985 1.665 0.422 0.304 0.800 0.200 CB 1.036 11 residues pruned to eliminate duplicates Z: 13 15.064 1.931 0.493 0.649 0.917 0.333 N 1.432 13 residues pruned to eliminate duplicates Z: 9 5.789 1.521 0.494 0.421 1.000 0.375 CB 0.977 9 residues pruned to eliminate duplicates Z: 9 6.499 1.903 0.297 0.322 0.875 0.125 CB 1.294 9 residues pruned to eliminate duplicates Z: 10 8.167 1.895 0.315 0.395 0.889 0.222 N 1.374 10 residues pruned to eliminate duplicates Z: 11 3.850 1.710 0.074 0.282 0.700 0.300 CB 1.211 12 residues pruned to eliminate duplicates Z: 8 3.967 1.772 -0.060 0.486 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 4.684 1.874 0.391 0.421 0.750 0.125 CB 0.920 9 residues pruned to eliminate duplicates Z: 12 6.212 1.738 0.131 0.512 0.909 0.273 CB 1.035 9 residues pruned to eliminate duplicates Z: 6 3.605 1.802 0.001 0.767 0.800 0.600 N 0.882 6 residues pruned to eliminate duplicates Z: 10 5.073 1.850 0.061 0.626 0.667 0.333 CB 1.148 10 residues pruned to eliminate duplicates Z: 8 5.912 1.778 0.603 0.266 0.857 0.000 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 5.776 1.693 0.507 0.573 0.857 0.571 N 0.931 8 residues pruned to eliminate duplicates Z: 7 4.434 1.982 0.276 0.321 0.667 0.500 CB 1.308 11 residues pruned to eliminate duplicates Z: 6 2.561 1.592 0.150 0.277 0.800 0.200 O 1.007 6 residues pruned to eliminate duplicates Z: 7 5.561 2.249 -0.123 0.516 1.000 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 7 8.998 2.228 0.093 0.524 1.000 0.667 CB 1.473 Z: 8 5.236 1.836 0.296 0.550 0.571 0.143 CB 1.386 14 residues pruned to eliminate duplicates Z: 12 22.098 2.358 0.327 0.660 1.000 0.364 CB 1.836 12 residues pruned to eliminate duplicates Z: 8 3.565 1.889 0.523 0.582 0.429 0.000 CB 1.010 8 residues pruned to eliminate duplicates Z: 14 13.753 2.247 0.025 0.652 0.846 0.308 N 1.700 14 residues pruned to eliminate duplicates Z: 11 13.518 2.317 0.453 0.351 0.800 0.400 N 1.865 11 residues pruned to eliminate duplicates Z: 12 11.882 2.157 0.181 0.398 0.909 0.273 N 1.723 12 residues pruned to eliminate duplicates Z: 9 12.097 2.352 0.213 0.733 0.750 0.500 N 1.621 9 residues pruned to eliminate duplicates Z: 17 15.106 2.048 0.218 0.567 0.938 0.188 N 1.514 15 residues pruned to eliminate duplicates Z: 11 17.375 1.842 0.666 0.893 1.000 0.600 N 1.285 12 residues pruned to eliminate duplicates Z: 10 20.004 2.047 0.648 0.793 0.889 0.556 N 1.720 10 residues pruned to eliminate duplicates Z: 14 17.849 2.244 0.429 0.601 0.923 0.385 N 1.519 14 residues pruned to eliminate duplicates Z: 9 22.436 2.363 0.706 0.702 1.000 0.500 N 1.637 9 residues pruned to eliminate duplicates Z: 8 5.429 1.949 0.485 0.200 0.714 0.429 N 1.418 Z: 6 5.414 1.719 0.437 0.737 0.600 0.600 CA 1.321 Z: 8 16.183 1.874 0.871 0.819 0.857 0.714 CB 1.543 13 residues pruned to eliminate duplicates Z: 8 12.384 1.876 0.727 0.783 0.714 0.571 CB 1.576 8 residues pruned to eliminate duplicates Z: 23 14.645 1.859 0.380 0.555 0.818 0.545 CB 1.409 21 residues pruned to eliminate duplicates Z: 10 10.724 1.698 0.919 0.628 0.778 0.556 CA 1.251 10 residues pruned to eliminate duplicates Z: 18 11.821 1.806 0.507 0.627 0.765 0.529 CB 1.222 18 residues pruned to eliminate duplicates Z: 19 8.383 1.820 0.189 0.452 0.833 0.389 CB 1.151 19 residues pruned to eliminate duplicates Z: 20 13.402 1.918 0.271 0.562 0.842 0.526 CB 1.411 20 residues pruned to eliminate duplicates Z: 12 7.271 1.611 0.141 0.570 1.000 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 20 8.605 1.756 0.421 0.424 0.789 0.526 CB 1.085 20 residues pruned to eliminate duplicates Z: 14 10.501 1.686 0.146 0.646 1.000 0.769 CB 1.316 9 residues pruned to eliminate duplicates Z: 9 9.508 1.647 0.523 0.800 0.875 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 12 7.457 1.870 0.063 0.561 0.909 0.636 CB 1.173 12 residues pruned to eliminate duplicates Z: 14 8.233 1.840 0.398 0.421 0.769 0.385 CB 1.253 14 residues pruned to eliminate duplicates Z: 21 13.400 1.812 0.373 0.553 0.850 0.500 CB 1.345 21 residues pruned to eliminate duplicates Z: 7 5.346 1.924 0.171 0.234 1.000 0.167 N 1.320 7 residues pruned to eliminate duplicates Z: 9 3.921 1.610 0.187 0.529 0.875 0.125 CB 0.806 7 residues pruned to eliminate duplicates Z: 12 7.498 1.611 0.369 0.698 1.000 0.364 CB 0.855 12 residues pruned to eliminate duplicates Z: 8 3.128 1.547 0.385 0.361 0.714 0.143 CB 0.897 8 residues pruned to eliminate duplicates Z: 14 5.724 1.756 0.508 0.173 0.615 0.077 CB 1.448 Z: 7 5.367 1.799 0.562 0.422 0.667 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 5.102 1.788 0.586 0.371 0.600 0.600 CA 1.539 6 residues pruned to eliminate duplicates Z: 8 3.302 1.898 0.315 0.224 0.429 0.429 N 1.611 8 residues pruned to eliminate duplicates Z: 6 3.861 1.857 0.416 0.166 0.800 0.200 CB 1.233 Z: 6 4.679 1.695 0.348 0.490 0.800 0.400 CB 1.156 Z: 7 4.378 1.669 0.305 0.428 0.833 0.333 CB 1.061 7 residues pruned to eliminate duplicates Z: 6 4.298 1.913 0.364 0.356 1.000 0.400 CB 0.861 Z: 11 5.998 1.436 0.417 0.553 0.900 0.500 CB 0.983 9 residues pruned to eliminate duplicates Z: 10 7.908 1.577 0.404 0.608 0.889 0.444 CB 1.209 11 residues pruned to eliminate duplicates Z: 10 5.416 1.625 0.345 0.391 0.778 0.333 CB 1.192 8 residues pruned to eliminate duplicates Z: 10 7.449 1.624 0.469 0.520 0.889 0.333 CB 1.149 10 residues pruned to eliminate duplicates Z: 9 6.348 1.744 0.441 0.257 0.875 0.250 N 1.348 14 residues pruned to eliminate duplicates Z: 12 6.386 1.415 0.663 0.433 0.818 0.364 CB 1.072 12 residues pruned to eliminate duplicates Z: 15 7.730 1.664 0.427 0.369 0.786 0.214 N 1.273 15 residues pruned to eliminate duplicates Z: 10 8.700 1.698 0.719 0.333 0.889 0.444 CB 1.342 10 residues pruned to eliminate duplicates Z: 10 7.150 1.724 0.568 0.384 0.889 0.667 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 3.204 1.455 0.468 0.261 0.833 0.333 O 0.966 7 residues pruned to eliminate duplicates 435 residues left after pruning, divided into chains as follows: A: 13 B: 12 C: 7 D: 6 E: 6 F: 8 G: 10 H: 6 I: 6 J: 6 K: 10 L: 10 M: 6 N: 7 O: 6 P: 10 Q: 7 R: 8 S: 11 T: 8 U: 7 V: 8 W: 8 X: 6 Y: 15 Z: 10 Z: 12 Z: 11 Z: 10 Z: 11 Z: 7 Z: 10 Z: 9 Z: 10 Z: 9 Z: 12 Z: 16 Z: 11 Z: 7 Z: 16 Z: 22 Z: 14 Z: 14 Z: 6 Z: 11 CC for partial structure against native data = 15.02 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.469, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.573, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.576, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.576, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4273 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 933 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 19.569 2.287 0.594 0.804 0.909 0.727 CB 1.365 B: 13 20.380 2.112 0.413 0.794 1.000 0.583 CB 1.524 12 residues pruned to eliminate duplicates C: 8 11.118 2.152 0.366 0.761 0.857 0.714 CB 1.323 8 residues pruned to eliminate duplicates D: 7 4.468 1.874 -0.106 0.385 0.833 0.333 O 1.477 E: 11 11.778 1.766 0.602 0.726 0.900 0.500 CB 1.193 F: 11 9.594 2.047 0.368 0.592 0.800 0.500 CB 1.239 G: 13 17.595 2.121 0.434 0.831 0.917 0.583 CB 1.369 13 residues pruned to eliminate duplicates H: 9 9.796 2.029 0.586 0.406 0.750 0.250 CB 1.585 I: 8 8.305 1.924 0.040 0.815 1.000 0.857 CB 1.193 J: 20 13.530 2.078 0.352 0.476 0.895 0.579 CB 1.266 K: 11 8.566 2.128 0.218 0.380 0.900 0.500 CB 1.320 11 residues pruned to eliminate duplicates L: 10 10.524 2.073 0.625 0.779 0.889 0.667 CB 0.916 10 residues pruned to eliminate duplicates M: 12 13.824 2.113 0.657 0.734 0.818 0.818 CB 1.179 12 residues pruned to eliminate duplicates N: 11 10.302 1.827 0.138 0.866 1.000 1.000 CB 1.146 7 residues pruned to eliminate duplicates O: 6 3.639 2.151 -0.294 0.435 1.000 0.600 CB 1.146 P: 7 5.980 1.816 0.679 0.322 0.833 0.333 N 1.170 Q: 7 6.994 1.869 0.174 0.630 1.000 0.667 CB 1.151 R: 7 3.013 1.776 0.290 0.415 0.500 0.333 O 1.174 S: 9 3.102 1.862 0.423 0.281 0.750 0.500 CB 0.707 T: 9 8.277 2.025 0.243 0.800 0.750 0.375 CB 1.193 9 residues pruned to eliminate duplicates U: 7 8.345 1.647 0.358 0.807 1.000 0.667 CB 1.165 V: 6 3.447 1.760 0.326 0.600 0.600 0.600 CB 1.001 W: 10 8.049 2.101 -0.095 0.641 1.000 0.889 CB 1.237 10 residues pruned to eliminate duplicates X: 12 9.031 2.107 0.157 0.490 0.909 0.727 CB 1.242 12 residues pruned to eliminate duplicates Y: 6 3.751 1.770 0.575 0.278 0.600 0.400 N 1.289 6 residues pruned to eliminate duplicates Z: 9 11.407 1.683 0.485 0.873 1.000 0.875 CB 1.175 Z: 6 2.730 1.690 0.593 0.296 0.600 0.600 CB 0.950 Z: 12 11.834 2.021 0.623 0.414 0.909 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 9 4.770 1.560 0.244 0.666 0.875 0.500 O 0.852 10 1.792 1.519 0.551 0.211 0.667 0.333 CB 0.535 ? Z: 8 5.992 1.973 0.814 0.825 0.857 0.714 CB 0.557 Z: 6 6.055 1.826 0.235 0.835 1.000 0.800 CB 0.900 Z: 6 2.695 1.426 0.158 0.429 0.800 0.400 O 0.982 6 residues pruned to eliminate duplicates Z: 13 11.377 2.017 0.391 0.726 0.750 0.583 CB 1.274 13 residues pruned to eliminate duplicates Z: 12 11.529 1.658 0.398 0.741 1.000 0.636 CB 1.209 Z: 10 6.764 1.990 0.122 0.545 0.778 0.444 CB 1.242 Z: 10 10.194 1.717 0.506 0.687 1.000 0.556 CB 1.107 10 residues pruned to eliminate duplicates Z: 6 3.892 1.757 0.377 0.293 0.600 0.400 CB 1.512 Z: 7 2.415 1.601 0.527 0.478 0.500 0.333 CB 0.825 Z: 9 3.146 1.273 0.689 0.185 0.750 0.375 CB 1.007 Z: 9 6.753 1.857 0.198 0.622 0.875 0.375 CB 1.092 Z: 10 5.410 1.645 0.193 0.545 0.778 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 8 9.043 1.721 0.579 0.759 1.000 0.714 CB 0.999 Z: 7 7.817 1.886 0.333 0.715 1.000 0.667 CB 1.045 Z: 14 7.857 1.963 0.089 0.489 0.846 0.692 CB 1.217 15 residues pruned to eliminate duplicates Z: 6 6.119 2.113 0.151 0.512 0.800 0.800 CB 1.389 6 1.663 1.472 -0.093 0.521 0.800 0.600 CB 0.682 ? Z: 6 6.243 1.821 -0.014 0.759 1.000 0.400 CB 1.235 Z: 8 9.962 1.815 0.135 0.820 1.000 0.714 O 1.384 Z: 8 6.037 1.715 0.540 0.675 0.714 0.714 O 1.029 Z: 11 4.803 1.801 0.000 0.546 0.900 0.500 CB 0.896 Z: 7 5.447 1.893 0.076 0.527 1.000 0.333 CB 1.063 Z: 6 5.309 1.632 0.767 0.431 0.800 0.600 CB 1.105 Z: 6 4.166 1.901 0.500 0.633 0.600 0.600 CB 0.961 5 residues pruned to eliminate duplicates Z: 8 9.324 2.091 0.328 0.380 0.857 0.286 CB 1.683 8 residues pruned to eliminate duplicates Z: 10 9.439 1.549 0.588 0.702 1.000 0.667 CB 1.064 9 residues pruned to eliminate duplicates Z: 9 6.600 1.559 0.487 0.763 0.750 0.625 CB 1.063 6 residues pruned to eliminate duplicates Z: 9 9.047 1.873 0.251 0.632 1.000 0.750 CB 1.205 Z: 12 9.150 1.676 0.356 0.789 0.818 0.636 N 1.151 Z: 7 3.845 1.260 0.357 0.812 1.000 0.833 CB 0.699 Z: 14 9.651 1.742 0.471 0.581 0.846 0.462 CB 1.142 7 residues pruned to eliminate duplicates Z: 11 12.620 1.757 0.409 0.891 1.000 0.700 CB 1.159 12 residues pruned to eliminate duplicates Z: 7 5.610 1.998 0.109 0.672 0.667 0.333 CB 1.322 7 residues pruned to eliminate duplicates Z: 9 10.968 1.739 0.365 0.844 1.000 0.875 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 6.635 1.589 0.527 0.520 0.857 0.429 CB 1.182 8 residues pruned to eliminate duplicates Z: 9 8.641 1.682 0.178 0.774 1.000 0.750 CB 1.211 Z: 9 6.355 1.794 0.763 0.142 0.875 0.250 N 1.265 Z: 12 5.549 1.612 0.420 0.400 0.636 0.273 CB 1.276 Z: 7 5.339 1.789 -0.213 0.835 1.000 1.000 CB 1.160 Z: 10 4.548 1.568 0.352 0.342 0.889 0.778 CB 0.956 Z: 9 7.604 1.746 0.229 0.668 0.875 0.750 N 1.226 Z: 8 5.813 1.819 0.139 0.811 1.000 0.714 CB 0.809 Z: 6 2.760 1.405 0.499 0.232 0.800 0.200 N 1.002 Z: 6 6.040 1.926 0.673 0.324 0.800 0.000 N 1.271 6 residues pruned to eliminate duplicates Z: 8 6.061 1.513 0.461 0.478 0.857 0.571 CB 1.235 Z: 10 5.085 1.439 1.069 0.592 0.778 0.667 CB 0.670 8 residues pruned to eliminate duplicates Z: 9 9.918 1.835 0.492 0.842 0.875 0.375 CB 1.091 9 residues pruned to eliminate duplicates Z: 7 3.976 1.507 0.277 0.553 0.833 0.333 N 0.961 Z: 7 7.170 1.917 0.320 0.528 1.000 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 10 8.704 1.920 0.688 0.751 0.889 0.556 CB 0.805 Z: 12 5.899 1.584 0.050 0.706 0.909 0.545 CB 0.976 12 residues pruned to eliminate duplicates Z: 14 6.092 1.893 0.378 0.355 0.692 0.462 CB 1.093 14 residues pruned to eliminate duplicates Z: 6 5.988 1.949 -0.045 0.794 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 13 23.293 2.095 0.598 0.869 1.000 0.917 CB 1.467 13 residues pruned to eliminate duplicates Z: 11 6.546 1.836 0.199 0.524 0.700 0.300 N 1.311 11 residues pruned to eliminate duplicates Z: 9 5.469 1.595 -0.084 0.529 1.000 0.375 CB 1.286 Z: 13 10.014 1.835 0.100 0.742 0.833 0.667 CB 1.384 12 residues pruned to eliminate duplicates Z: 17 9.801 1.931 0.258 0.418 0.875 0.562 CB 1.257 17 residues pruned to eliminate duplicates Z: 7 5.574 1.814 0.076 0.877 1.000 0.833 CB 0.846 Z: 8 5.016 1.804 0.564 0.316 0.571 0.429 O 1.441 Z: 7 4.079 1.793 0.151 0.310 0.667 0.333 CB 1.495 7 residues pruned to eliminate duplicates 6 1.824 1.617 0.009 0.470 0.600 0.400 CB 0.859 ? Z: 7 3.685 1.358 0.895 0.385 0.667 0.333 N 0.991 Z: 9 9.089 1.721 0.481 0.665 0.875 0.750 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 5.165 1.761 0.250 0.426 0.833 0.500 N 1.240 Z: 10 5.265 1.883 -0.117 0.731 1.000 0.778 CB 0.857 8 residues pruned to eliminate duplicates Z: 13 5.756 1.616 0.293 0.429 0.750 0.417 CB 1.141 Z: 6 2.924 1.798 0.522 0.307 0.400 0.400 N 1.481 Z: 10 14.028 1.885 0.592 0.810 0.889 0.556 CB 1.339 10 residues pruned to eliminate duplicates Z: 9 5.269 1.730 0.053 0.369 0.875 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 7.649 1.854 0.346 0.769 0.833 0.667 N 1.183 7 residues pruned to eliminate duplicates 6 1.697 1.677 0.190 0.298 0.400 0.400 O 1.191 ? Z: 20 7.131 1.777 0.257 0.370 0.737 0.474 CB 1.143 20 residues pruned to eliminate duplicates Z: 8 2.998 1.526 0.277 0.302 0.714 0.429 CB 1.014 Z: 8 5.187 1.521 0.724 0.647 0.571 0.429 CB 1.140 Z: 10 7.561 1.831 0.455 0.508 0.667 0.444 CB 1.407 10 residues pruned to eliminate duplicates Z: 6 5.221 1.722 0.079 0.689 0.800 0.600 N 1.320 6 residues pruned to eliminate duplicates Z: 6 4.868 1.680 0.732 0.397 0.800 0.600 N 1.043 Z: 6 8.751 2.011 0.294 0.814 1.000 1.000 CB 1.144 Z: 11 10.984 2.047 0.140 0.640 0.800 0.600 N 1.633 11 residues pruned to eliminate duplicates Z: 6 7.133 1.647 0.719 0.587 1.000 0.200 CB 1.037 Z: 7 4.365 1.749 0.543 0.477 0.833 0.667 CB 0.811 Z: 10 7.765 1.930 0.192 0.602 0.889 0.667 CB 1.149 16 residues pruned to eliminate duplicates Z: 6 7.723 1.588 0.252 0.745 1.000 0.800 O 1.395 Z: 14 5.006 1.695 0.346 0.384 0.615 0.385 CB 1.118 Z: 20 11.129 2.053 0.325 0.500 0.895 0.579 CB 1.049 20 residues pruned to eliminate duplicates Z: 6 9.063 1.920 0.298 0.751 1.000 0.800 CB 1.299 7 residues pruned to eliminate duplicates Z: 9 10.807 1.788 0.546 0.862 1.000 0.875 CB 1.015 Z: 7 6.196 1.891 0.045 0.844 1.000 0.833 CB 0.952 6 residues pruned to eliminate duplicates Z: 7 8.778 1.674 0.559 0.763 0.833 0.833 N 1.305 7 residues pruned to eliminate duplicates Z: 6 4.401 1.411 0.418 0.668 0.800 0.400 CB 1.052 Z: 7 9.424 1.585 0.419 0.763 1.000 0.667 O 1.354 7 residues pruned to eliminate duplicates Z: 8 6.829 1.788 0.075 0.698 1.000 0.714 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 6.637 1.618 0.530 0.576 0.833 0.667 CB 1.221 Z: 6 3.075 1.737 0.158 0.483 0.800 0.600 N 0.869 Z: 6 2.595 1.347 1.185 0.314 0.600 0.400 O 0.807 Z: 10 3.182 1.457 0.103 0.285 0.667 0.333 O 1.261 Z: 13 7.624 1.672 0.410 0.695 0.833 0.417 CB 0.938 5 residues pruned to eliminate duplicates Z: 8 6.627 1.648 0.405 0.699 1.000 0.571 CB 0.903 5 residues pruned to eliminate duplicates Z: 12 7.138 1.875 0.429 0.356 0.727 0.455 CB 1.291 Z: 6 8.203 1.401 0.581 0.817 1.000 1.000 N 1.257 Z: 9 5.356 1.790 -0.131 0.815 0.875 0.750 CB 1.058 Z: 10 9.413 1.868 0.382 0.592 0.778 0.444 O 1.430 Z: 7 4.275 1.848 0.137 0.701 1.000 0.833 CB 0.691 Z: 8 2.760 1.732 0.524 0.235 0.571 0.429 N 0.942 Z: 7 2.866 1.849 -0.306 0.614 0.833 0.500 CB 0.983 Z: 7 3.874 2.047 0.128 0.729 1.000 0.667 CB 0.557 7 residues pruned to eliminate duplicates Z: 6 9.491 1.839 0.245 0.873 1.000 1.000 CB 1.350 4 residues pruned to eliminate duplicates Z: 7 3.180 1.720 0.383 0.357 0.667 0.333 CB 0.956 Z: 6 3.491 1.640 0.327 0.296 0.800 0.600 CB 1.126 Z: 8 5.033 1.607 0.845 0.662 0.714 0.714 CB 0.773 7 residues pruned to eliminate duplicates Z: 7 10.064 1.836 0.253 0.832 1.000 0.667 CB 1.341 7 residues pruned to eliminate duplicates Z: 6 5.237 1.660 0.191 0.718 0.800 0.800 O 1.215 6 residues pruned to eliminate duplicates Z: 12 6.952 1.919 0.265 0.408 0.818 0.636 CB 1.162 12 residues pruned to eliminate duplicates Z: 6 2.833 1.617 0.338 0.293 0.600 0.400 N 1.231 7 1.739 1.322 0.643 0.242 0.833 0.667 CB 0.528 ? Z: 7 7.057 1.940 0.342 0.508 0.833 0.667 CB 1.317 18 residues pruned to eliminate duplicates Z: 6 2.056 1.465 0.729 0.298 0.600 0.400 CB 0.758 Z: 7 2.457 1.494 0.242 0.361 0.667 0.333 N 0.942 Z: 7 6.624 1.787 0.098 0.847 1.000 0.667 CB 1.024 7 residues pruned to eliminate duplicates Z: 7 4.163 1.743 0.074 0.478 0.833 0.667 CB 1.114 Z: 9 7.935 2.042 0.118 0.630 1.000 0.750 CB 1.088 Z: 6 5.892 1.489 0.454 0.607 0.800 0.600 N 1.374 Z: 7 3.828 1.526 0.407 0.596 0.667 0.500 O 0.996 Z: 11 10.302 1.598 0.773 0.620 0.800 0.700 CB 1.283 Z: 11 5.047 1.794 0.401 0.224 0.800 0.400 CB 1.097 9 1.351 1.608 0.312 0.187 0.500 0.250 CB 0.659 ? Z: 6 4.650 1.683 0.585 0.288 0.800 0.600 CB 1.236 4 residues pruned to eliminate duplicates Z: 7 5.703 1.795 0.278 0.351 0.833 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 7 5.614 1.698 0.389 0.755 0.833 0.833 CB 0.929 Z: 8 5.424 1.830 0.360 0.421 0.857 0.429 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 6.351 1.818 0.603 0.663 0.600 0.400 CB 1.397 6 residues pruned to eliminate duplicates Z: 6 3.608 1.605 0.576 0.336 0.600 0.600 N 1.272 Z: 8 3.423 1.537 0.213 0.357 0.714 0.429 CB 1.134 Z: 9 10.763 1.647 0.426 0.697 1.000 0.250 CB 1.355 8 residues pruned to eliminate duplicates 7 1.910 1.794 0.033 0.405 0.667 0.333 CB 0.697 ? Z: 10 13.217 1.725 0.663 0.790 0.889 0.333 CB 1.339 8 residues pruned to eliminate duplicates Z: 8 2.526 1.256 0.281 0.305 0.857 0.286 CB 0.860 Z: 11 8.206 1.679 0.398 0.808 0.800 0.800 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 4.474 1.551 0.164 0.562 0.833 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 9 6.294 1.385 0.893 0.650 0.625 0.250 CB 1.181 Z: 7 10.339 2.121 0.256 0.868 1.000 0.833 CB 1.158 7 residues pruned to eliminate duplicates Z: 6 4.260 1.618 0.642 0.543 0.800 0.600 CB 0.860 6 residues pruned to eliminate duplicates Z: 8 6.978 1.613 0.709 0.840 1.000 0.714 CB 0.714 Z: 7 11.297 1.925 0.487 0.715 1.000 0.667 N 1.327 8 residues pruned to eliminate duplicates Z: 14 7.381 1.621 0.670 0.373 0.692 0.462 CB 1.251 14 residues pruned to eliminate duplicates Z: 15 6.803 1.610 0.011 0.444 1.000 0.571 CB 1.183 10 residues pruned to eliminate duplicates Z: 8 4.675 1.484 0.202 0.657 0.857 0.429 CB 0.999 Z: 10 2.818 1.488 0.349 0.265 0.778 0.556 CB 0.786 10 residues pruned to eliminate duplicates Z: 10 8.651 1.650 0.310 0.695 1.000 0.444 CB 1.116 9 residues pruned to eliminate duplicates Z: 11 10.070 1.988 0.238 0.731 0.900 0.500 CB 1.168 10 residues pruned to eliminate duplicates Z: 6 5.249 1.406 0.201 0.688 1.000 0.600 N 1.171 Z: 9 7.279 1.877 0.256 0.611 0.875 0.250 CB 1.123 Z: 9 5.883 1.552 0.589 0.213 0.875 0.375 O 1.352 Z: 6 2.371 1.603 0.324 0.745 0.800 0.800 CB 0.501 6 residues pruned to eliminate duplicates Z: 6 3.162 1.596 0.446 0.416 0.600 0.400 CB 1.116 6 1.242 1.488 0.393 0.359 0.600 0.600 CB 0.520 ? Z: 9 2.750 1.590 0.381 0.203 0.625 0.375 CB 1.007 Z: 9 2.857 1.353 0.490 0.228 0.625 0.250 CB 1.101 Z: 9 9.972 1.743 0.604 0.856 1.000 0.750 CB 0.930 9 residues pruned to eliminate duplicates Z: 9 4.267 1.725 0.448 0.601 0.750 0.625 CB 0.732 9 residues pruned to eliminate duplicates Z: 8 2.174 1.560 0.318 0.128 0.571 0.429 CB 1.114 6 1.823 1.353 0.392 0.130 0.800 0.600 N 0.858 ? Z: 9 4.373 1.118 0.757 0.622 0.875 0.250 N 0.802 Z: 9 7.660 1.838 0.364 0.469 0.750 0.375 N 1.487 Z: 9 6.354 1.584 0.379 0.591 1.000 0.875 CB 0.942 Z: 8 3.124 1.630 0.267 0.322 0.714 0.429 CB 0.974 Z: 12 9.084 1.893 0.158 0.531 0.909 0.636 CB 1.333 12 residues pruned to eliminate duplicates Z: 7 6.184 1.322 0.717 0.861 1.000 0.833 O 0.817 Z: 11 6.179 1.627 0.344 0.797 0.700 0.600 CB 0.983 Z: 7 8.723 1.874 0.455 0.561 0.833 0.500 CB 1.478 7 residues pruned to eliminate duplicates Z: 7 5.062 1.719 0.701 0.295 0.833 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 13 7.137 1.870 0.241 0.430 0.750 0.417 CB 1.273 6 residues pruned to eliminate duplicates Z: 9 3.829 1.811 0.063 0.363 0.875 0.375 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 6.101 1.512 0.082 0.762 1.000 0.800 O 1.321 Z: 12 7.909 1.832 0.434 0.285 0.818 0.273 CB 1.413 7 residues pruned to eliminate duplicates Z: 10 4.510 1.571 0.401 0.648 0.667 0.222 CB 0.893 Z: 7 5.122 1.771 0.030 0.493 1.000 0.667 N 1.155 Z: 12 3.107 1.558 0.501 0.234 0.636 0.364 CB 0.858 12 residues pruned to eliminate duplicates Z: 8 2.775 1.268 0.536 0.430 1.000 0.429 CB 0.579 Z: 6 2.672 1.399 -0.028 0.648 0.800 0.800 CA 0.956 Z: 7 2.901 1.433 0.332 0.314 0.667 0.333 N 1.143 Z: 6 3.287 1.309 0.434 0.666 0.800 0.600 CB 0.840 Z: 10 6.726 1.910 0.318 0.420 0.667 0.556 CB 1.452 9 residues pruned to eliminate duplicates Z: 6 6.400 1.573 0.550 0.705 1.000 0.600 CB 0.974 Z: 7 2.780 1.647 0.044 0.434 0.667 0.333 CB 1.060 Z: 13 8.222 1.661 0.191 0.504 0.917 0.750 O 1.304 13 residues pruned to eliminate duplicates Z: 9 2.754 1.476 0.517 0.258 0.500 0.375 CB 1.147 5 residues pruned to eliminate duplicates Z: 10 2.877 1.594 0.263 0.103 0.667 0.444 N 1.185 Z: 7 3.880 1.434 0.998 0.288 0.667 0.333 O 1.053 Z: 6 4.649 1.775 0.030 0.486 1.000 0.400 N 1.154 6 residues pruned to eliminate duplicates Z: 6 2.504 1.398 -0.077 0.405 0.800 0.400 CB 1.199 Z: 6 2.641 1.421 0.496 0.473 0.800 0.600 CB 0.713 6 residues pruned to eliminate duplicates Z: 6 3.527 1.456 0.249 0.531 0.800 0.600 CB 1.051 Z: 6 2.884 1.194 0.349 0.685 0.800 0.400 O 0.844 Z: 6 2.618 1.603 0.137 0.285 0.800 0.200 CB 1.023 5 residues pruned to eliminate duplicates 6 1.662 1.215 -0.131 0.458 1.000 0.600 CB 0.735 ? 7 1.384 1.511 -0.068 0.191 0.667 0.500 CB 0.870 ? Z: 6 2.856 1.397 0.674 0.297 0.600 0.600 N 1.143 Z: 6 5.618 1.531 0.741 0.449 0.800 0.600 N 1.242 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 11.097 2.023 0.324 0.583 0.857 0.571 CB 1.193 15 residues pruned to eliminate duplicates Z: 14 6.503 1.778 0.604 0.331 0.692 0.231 CB 1.099 14 residues pruned to eliminate duplicates Z: 16 12.167 1.858 0.579 0.470 0.867 0.400 CB 1.274 16 residues pruned to eliminate duplicates Z: 12 10.793 1.966 0.576 0.522 0.818 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 14 17.220 1.969 0.556 0.703 1.000 0.692 CB 1.296 12 residues pruned to eliminate duplicates Z: 13 12.325 1.941 0.645 0.661 0.917 0.583 CB 1.047 13 residues pruned to eliminate duplicates Z: 15 15.418 1.997 0.422 0.659 0.929 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 14 14.876 2.135 0.360 0.740 0.923 0.692 CB 1.242 14 residues pruned to eliminate duplicates Z: 14 17.790 2.101 0.392 0.720 1.000 0.769 CB 1.384 14 residues pruned to eliminate duplicates Z: 15 14.246 2.020 0.460 0.678 0.857 0.571 CB 1.278 15 residues pruned to eliminate duplicates Z: 14 16.094 2.119 0.542 0.724 0.923 0.692 CB 1.209 14 residues pruned to eliminate duplicates Z: 11 5.905 1.852 -0.074 0.461 0.900 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 9 5.654 1.947 -0.031 0.561 0.750 0.375 CB 1.331 9 residues pruned to eliminate duplicates Z: 12 4.023 1.837 0.072 0.401 0.636 0.364 CB 1.075 12 residues pruned to eliminate duplicates Z: 14 6.793 1.710 0.324 0.434 0.692 0.615 CB 1.287 12 residues pruned to eliminate duplicates Z: 8 9.503 1.965 0.424 0.877 0.857 0.857 CB 1.087 8 residues pruned to eliminate duplicates Z: 10 5.641 1.973 0.267 0.666 0.667 0.556 CB 0.968 10 residues pruned to eliminate duplicates Z: 6 4.412 2.006 -0.029 0.825 0.800 0.800 CB 0.956 6 residues pruned to eliminate duplicates Z: 10 4.284 1.969 0.076 0.612 0.667 0.556 CB 0.909 10 residues pruned to eliminate duplicates Z: 11 7.643 1.846 0.377 0.728 0.800 0.700 CB 0.968 11 residues pruned to eliminate duplicates Z: 13 9.496 1.768 0.468 0.591 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 6 6.831 1.807 0.494 0.575 0.800 0.600 CB 1.316 Z: 6 10.063 1.700 0.583 0.768 1.000 0.600 N 1.318 12 residues pruned to eliminate duplicates Z: 6 10.174 1.671 0.558 0.776 1.000 0.200 N 1.370 6 residues pruned to eliminate duplicates Z: 6 5.083 1.687 0.139 0.678 0.800 0.800 N 1.255 6 residues pruned to eliminate duplicates Z: 6 4.941 1.897 0.198 0.501 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 4.948 1.877 0.154 0.638 1.000 0.600 CB 0.898 6 residues pruned to eliminate duplicates Z: 7 4.416 1.637 0.144 0.491 1.000 0.167 CB 0.971 Z: 6 3.078 1.368 0.438 0.425 0.800 0.400 N 0.946 6 residues pruned to eliminate duplicates Z: 12 8.243 1.673 0.390 0.513 0.909 0.455 CB 1.161 12 residues pruned to eliminate duplicates Z: 9 13.536 1.923 0.356 0.897 1.000 0.875 CB 1.315 9 residues pruned to eliminate duplicates Z: 13 8.186 1.625 0.550 0.630 0.667 0.583 CB 1.246 13 residues pruned to eliminate duplicates Z: 13 10.759 1.856 0.614 0.607 0.667 0.500 N 1.405 10 residues pruned to eliminate duplicates Z: 10 18.226 1.953 0.431 0.904 1.000 1.000 CB 1.548 11 residues pruned to eliminate duplicates Z: 9 10.706 1.922 0.167 0.854 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 8 11.669 1.946 0.719 0.747 0.857 0.714 CB 1.234 8 residues pruned to eliminate duplicates Z: 12 6.006 1.735 0.586 0.545 0.727 0.364 CB 0.866 12 residues pruned to eliminate duplicates Z: 8 9.350 1.904 0.303 0.748 0.857 0.857 CB 1.332 8 residues pruned to eliminate duplicates Z: 9 6.555 1.719 0.369 0.482 0.875 0.375 CB 1.146 Z: 6 4.127 1.728 0.062 0.411 1.000 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 5.866 1.856 0.194 0.471 0.857 0.143 CB 1.203 Z: 6 7.229 1.734 0.170 0.655 1.000 0.400 CB 1.379 Z: 6 6.667 1.869 0.267 0.436 1.000 0.600 CB 1.346 5 residues pruned to eliminate duplicates Z: 6 4.917 1.769 0.417 0.495 1.000 0.800 CB 0.881 Z: 6 6.702 1.299 0.974 0.491 1.000 0.800 CA 1.180 6 residues pruned to eliminate duplicates Z: 9 16.511 1.797 0.881 0.742 1.000 0.875 N 1.391 10 residues pruned to eliminate duplicates Z: 12 9.138 1.612 0.370 0.753 0.818 0.636 CB 1.218 12 residues pruned to eliminate duplicates Z: 8 9.169 1.784 0.783 0.582 0.714 0.714 CB 1.409 8 residues pruned to eliminate duplicates Z: 8 7.481 1.723 1.027 0.565 0.714 0.571 N 1.064 8 residues pruned to eliminate duplicates Z: 9 5.902 1.763 0.915 0.383 0.625 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 10 11.513 1.585 0.944 0.714 1.000 0.889 CB 1.026 10 residues pruned to eliminate duplicates Z: 11 11.650 1.652 0.648 0.674 1.000 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 9 17.966 1.778 1.187 0.815 1.000 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 6 8.765 1.780 0.271 0.783 1.000 1.000 CB 1.351 6 residues pruned to eliminate duplicates Z: 9 4.983 1.531 0.074 0.544 1.000 0.875 CB 1.026 9 residues pruned to eliminate duplicates Z: 6 6.557 1.739 0.127 0.659 1.000 0.400 CB 1.291 6 residues pruned to eliminate duplicates Z: 7 2.672 1.469 -0.178 0.597 1.000 0.667 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 7.520 1.752 0.134 0.767 1.000 0.800 CB 1.336 6 residues pruned to eliminate duplicates Z: 7 12.139 2.167 0.263 0.487 1.000 0.333 CB 1.834 9 residues pruned to eliminate duplicates Z: 6 8.206 2.016 0.549 0.460 1.000 0.200 CB 1.224 5 residues pruned to eliminate duplicates Z: 6 3.413 1.330 0.334 0.425 1.000 0.800 N 0.930 6 residues pruned to eliminate duplicates Z: 11 6.666 1.760 0.335 0.404 0.800 0.300 N 1.241 14 residues pruned to eliminate duplicates Z: 7 8.160 1.822 0.241 0.813 1.000 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 6 7.496 1.858 -0.021 0.749 1.000 0.400 CB 1.476 6 residues pruned to eliminate duplicates Z: 7 9.801 1.838 0.257 0.811 1.000 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 9.366 1.895 0.395 0.791 0.833 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 7 10.600 1.884 0.332 0.797 1.000 0.500 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 6.876 1.822 0.479 0.667 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 8 6.656 1.798 0.406 0.526 0.857 0.143 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 5.526 1.955 0.212 0.567 1.000 0.200 CB 0.977 6 residues pruned to eliminate duplicates Z: 7 6.757 1.960 0.211 0.540 1.000 0.333 CB 1.118 7 residues pruned to eliminate duplicates Z: 9 6.359 1.905 0.115 0.591 1.000 0.500 CB 0.970 9 residues pruned to eliminate duplicates Z: 6 6.326 2.070 0.169 0.710 0.800 0.800 CB 1.208 6 residues pruned to eliminate duplicates Z: 6 4.718 1.848 0.076 0.588 0.800 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 12 10.993 2.127 0.252 0.488 1.000 0.636 CB 1.261 12 residues pruned to eliminate duplicates Z: 11 10.191 2.149 0.310 0.472 0.900 0.400 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 6.088 1.837 0.319 0.655 0.667 0.500 N 1.333 Z: 7 6.338 1.769 0.254 0.743 0.833 0.667 N 1.126 6 residues pruned to eliminate duplicates Z: 7 8.586 1.726 0.632 0.771 0.833 0.500 N 1.175 15 residues pruned to eliminate duplicates Z: 7 5.995 1.755 0.401 0.640 0.667 0.333 N 1.309 8 residues pruned to eliminate duplicates Z: 7 7.296 1.742 0.945 0.562 0.667 0.500 N 1.241 7 residues pruned to eliminate duplicates Z: 7 5.770 1.809 0.910 0.555 0.500 0.333 CB 1.293 6 residues pruned to eliminate duplicates Z: 7 6.359 1.956 0.309 0.613 0.833 0.500 CB 1.093 7 residues pruned to eliminate duplicates Z: 9 5.403 1.780 0.163 0.428 0.875 0.500 N 1.136 9 residues pruned to eliminate duplicates Z: 8 4.127 1.954 0.023 0.453 0.857 0.714 CB 0.955 8 residues pruned to eliminate duplicates Z: 15 7.907 1.662 0.122 0.606 0.929 0.429 CB 1.103 19 residues pruned to eliminate duplicates Z: 14 10.893 1.654 0.479 0.701 1.000 0.692 CB 1.028 14 residues pruned to eliminate duplicates Z: 11 7.537 1.602 0.394 0.760 0.900 0.600 CB 0.941 11 residues pruned to eliminate duplicates Z: 13 9.137 1.794 0.275 0.576 0.917 0.500 CB 1.169 13 residues pruned to eliminate duplicates Z: 10 5.567 1.644 0.387 0.818 0.778 0.667 CB 0.794 10 residues pruned to eliminate duplicates Z: 14 8.882 1.723 0.330 0.538 0.923 0.615 CB 1.122 14 residues pruned to eliminate duplicates Z: 8 6.253 1.665 0.462 0.668 0.857 0.857 CB 0.970 8 residues pruned to eliminate duplicates Z: 8 7.685 1.661 0.668 0.693 0.857 0.714 CB 1.025 8 residues pruned to eliminate duplicates Z: 9 6.098 1.703 0.566 0.555 0.875 0.375 CB 0.875 9 residues pruned to eliminate duplicates Z: 7 4.286 1.502 0.795 0.553 0.667 0.167 CB 0.925 7 residues pruned to eliminate duplicates Z: 8 5.336 1.701 0.458 0.413 0.857 0.429 CB 1.040 6 residues pruned to eliminate duplicates Z: 10 7.125 1.750 0.526 0.754 0.778 0.556 CB 0.912 10 residues pruned to eliminate duplicates Z: 10 6.052 1.677 0.474 0.376 0.778 0.556 CB 1.198 9 residues pruned to eliminate duplicates Z: 8 9.279 1.776 0.425 0.777 0.857 0.714 CB 1.266 8 residues pruned to eliminate duplicates Z: 9 5.196 1.723 0.576 0.417 0.625 0.125 CB 1.181 9 residues pruned to eliminate duplicates Z: 10 9.325 1.783 0.426 0.702 0.889 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 7 4.700 1.765 0.445 0.533 0.667 0.167 CB 1.092 7 residues pruned to eliminate duplicates Z: 9 9.933 1.784 0.592 0.737 1.000 0.500 CB 1.000 9 residues pruned to eliminate duplicates Z: 6 2.155 2.182 0.032 0.266 0.600 0.200 CB 0.932 6 residues pruned to eliminate duplicates Z: 11 6.560 1.911 -0.092 0.720 0.800 0.300 CB 1.225 11 residues pruned to eliminate duplicates Z: 11 8.477 2.043 0.170 0.519 0.900 0.400 CB 1.222 11 residues pruned to eliminate duplicates Z: 10 14.379 2.149 0.281 0.584 1.000 0.333 N 1.606 10 residues pruned to eliminate duplicates Z: 11 15.625 2.137 0.504 0.698 0.900 0.500 CB 1.426 21 residues pruned to eliminate duplicates Z: 12 11.218 2.083 0.383 0.696 0.727 0.364 CB 1.350 11 residues pruned to eliminate duplicates Z: 10 12.863 1.990 0.594 0.784 0.778 0.556 N 1.353 10 residues pruned to eliminate duplicates Z: 11 13.501 2.090 0.658 0.676 0.800 0.400 CB 1.310 11 residues pruned to eliminate duplicates Z: 11 13.080 2.082 0.696 0.741 0.800 0.400 CB 1.180 11 residues pruned to eliminate duplicates Z: 8 7.970 1.933 0.324 0.433 1.000 0.286 CB 1.262 Z: 7 7.168 1.905 0.198 0.604 0.833 0.667 CB 1.394 17 residues pruned to eliminate duplicates Z: 8 8.575 1.738 0.411 0.737 1.000 0.429 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 8.756 1.818 0.564 0.661 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates Z: 11 6.895 1.831 0.310 0.578 0.800 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 11 12.680 1.693 0.716 0.747 1.000 0.600 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 10.525 1.771 0.482 0.702 1.000 0.333 CB 1.112 10 residues pruned to eliminate duplicates Z: 11 8.942 1.758 0.406 0.752 0.900 0.400 CB 1.016 11 residues pruned to eliminate duplicates Z: 11 8.515 1.660 0.376 0.662 1.000 0.400 CB 1.015 11 residues pruned to eliminate duplicates Z: 6 5.851 1.815 0.286 0.629 1.000 0.600 CB 0.992 6 residues pruned to eliminate duplicates Z: 8 12.231 1.841 0.635 0.626 1.000 0.571 CB 1.363 9 residues pruned to eliminate duplicates Z: 7 9.630 1.749 0.680 0.618 1.000 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 11 4.339 1.494 0.254 0.397 0.800 0.200 N 1.021 11 residues pruned to eliminate duplicates Z: 9 6.416 1.971 0.294 0.311 0.750 0.125 CB 1.461 9 residues pruned to eliminate duplicates Z: 10 6.858 1.871 0.325 0.305 0.778 0.444 N 1.473 11 residues pruned to eliminate duplicates Z: 6 7.827 1.683 0.834 0.458 1.000 0.800 N 1.185 6 residues pruned to eliminate duplicates Z: 12 7.694 1.974 0.519 0.362 0.636 0.545 N 1.411 12 residues pruned to eliminate duplicates Z: 9 10.655 2.030 0.557 0.454 0.875 0.500 N 1.428 9 residues pruned to eliminate duplicates Z: 10 10.032 2.051 0.533 0.457 0.778 0.556 N 1.429 12 residues pruned to eliminate duplicates Z: 7 10.854 2.051 0.058 0.838 1.000 0.833 N 1.527 Z: 7 12.150 2.037 0.232 0.783 1.000 1.000 N 1.541 15 residues pruned to eliminate duplicates Z: 7 12.367 2.059 0.276 0.770 1.000 1.000 N 1.512 7 residues pruned to eliminate duplicates Z: 8 11.661 1.954 0.230 0.701 1.000 0.857 N 1.527 7 residues pruned to eliminate duplicates Z: 7 11.454 2.048 0.169 0.758 1.000 0.833 N 1.553 7 residues pruned to eliminate duplicates Z: 11 11.405 1.905 0.685 0.606 0.800 0.300 CB 1.270 13 residues pruned to eliminate duplicates Z: 10 10.762 1.970 0.511 0.625 0.889 0.333 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 8.371 2.022 0.560 0.548 0.778 0.333 CB 1.086 10 residues pruned to eliminate duplicates Z: 7 8.635 1.859 0.470 0.723 0.833 0.333 CB 1.266 7 residues pruned to eliminate duplicates Z: 12 9.843 1.859 0.664 0.499 0.818 0.455 CB 1.173 10 residues pruned to eliminate duplicates Z: 10 11.797 1.933 0.582 0.629 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 14 7.724 1.825 0.667 0.424 0.692 0.385 CB 1.101 14 residues pruned to eliminate duplicates Z: 12 11.590 1.944 0.691 0.509 0.818 0.364 CB 1.287 13 residues pruned to eliminate duplicates Z: 6 5.607 1.810 0.586 0.435 0.800 0.400 N 1.169 Z: 9 6.837 1.976 0.191 0.867 0.875 0.750 CB 0.859 10 residues pruned to eliminate duplicates Z: 10 7.991 1.991 0.253 0.836 1.000 0.778 CB 0.799 9 residues pruned to eliminate duplicates Z: 10 8.025 1.992 0.323 0.801 0.889 0.556 CB 0.878 10 residues pruned to eliminate duplicates Z: 9 11.146 2.063 0.345 0.831 1.000 0.625 CB 1.067 10 residues pruned to eliminate duplicates Z: 10 11.579 2.021 0.572 0.839 1.000 0.667 CB 0.907 10 residues pruned to eliminate duplicates Z: 10 10.212 2.026 0.373 0.810 1.000 0.556 CB 0.934 10 residues pruned to eliminate duplicates Z: 10 7.148 1.850 0.010 0.706 1.000 0.556 CB 1.057 10 residues pruned to eliminate duplicates Z: 6 6.144 2.151 0.582 0.596 0.600 0.400 CB 1.229 6 residues pruned to eliminate duplicates Z: 7 4.930 1.874 0.330 0.478 0.833 0.333 CB 0.990 7 residues pruned to eliminate duplicates Z: 11 6.498 1.736 0.514 0.366 0.700 0.400 CB 1.289 12 residues pruned to eliminate duplicates Z: 10 6.514 1.637 0.597 0.451 0.667 0.333 CB 1.310 12 residues pruned to eliminate duplicates Z: 8 5.451 1.746 0.239 0.476 0.714 0.286 N 1.366 10 residues pruned to eliminate duplicates Z: 10 6.287 1.498 0.324 0.654 0.778 0.222 N 1.177 8 residues pruned to eliminate duplicates Z: 8 5.130 1.665 0.098 0.586 0.714 0.143 CB 1.367 8 residues pruned to eliminate duplicates Z: 6 2.608 1.701 0.404 0.493 0.800 0.400 CB 0.615 6 residues pruned to eliminate duplicates Z: 9 3.397 1.790 0.415 0.629 1.000 0.625 CB 0.420 8 residues pruned to eliminate duplicates Z: 6 6.573 2.044 0.843 0.851 1.000 0.800 CB 0.578 6 residues pruned to eliminate duplicates Z: 11 10.478 1.870 0.643 0.754 1.000 0.600 CB 0.860 9 residues pruned to eliminate duplicates Z: 12 12.792 1.842 0.608 0.771 1.000 0.545 CB 1.025 12 residues pruned to eliminate duplicates Z: 13 8.452 1.727 0.566 0.730 0.917 0.500 CB 0.800 13 residues pruned to eliminate duplicates Z: 8 5.550 1.907 0.444 0.443 0.857 0.143 CB 0.943 8 residues pruned to eliminate duplicates Z: 13 8.857 1.819 0.379 0.710 0.917 0.500 CB 0.919 13 residues pruned to eliminate duplicates Z: 11 11.233 1.898 0.504 0.759 1.000 0.600 CB 0.988 11 residues pruned to eliminate duplicates Z: 12 7.894 1.771 0.386 0.485 0.727 0.273 CB 1.353 Z: 11 7.227 1.699 0.213 0.585 0.900 0.200 CB 1.136 12 residues pruned to eliminate duplicates Z: 10 6.864 1.682 0.345 0.747 0.667 0.333 N 1.216 10 residues pruned to eliminate duplicates Z: 11 5.571 1.771 0.153 0.370 0.800 0.400 CB 1.240 11 residues pruned to eliminate duplicates Z: 13 8.160 1.767 0.128 0.516 0.917 0.250 CB 1.269 30 residues pruned to eliminate duplicates Z: 13 6.107 1.740 0.072 0.611 0.750 0.333 CB 1.135 13 residues pruned to eliminate duplicates Z: 8 6.074 1.868 0.059 0.658 0.714 0.429 CB 1.404 8 residues pruned to eliminate duplicates Z: 7 8.110 1.919 0.447 0.565 0.833 0.333 N 1.343 8 residues pruned to eliminate duplicates Z: 7 5.210 1.543 0.860 0.507 0.667 0.500 CB 1.103 7 residues pruned to eliminate duplicates Z: 11 8.933 1.900 0.168 0.546 0.900 0.100 CB 1.353 11 residues pruned to eliminate duplicates Z: 7 4.551 1.549 0.547 0.535 0.833 0.500 CB 0.899 7 residues pruned to eliminate duplicates Z: 10 5.567 1.759 0.498 0.342 0.778 0.222 CB 1.075 Z: 6 2.260 1.688 0.152 0.553 0.800 0.600 CB 0.617 6 residues pruned to eliminate duplicates Z: 6 4.368 1.937 -0.032 0.611 0.800 0.800 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 5.826 1.595 0.520 0.691 1.000 0.600 N 0.902 6 residues pruned to eliminate duplicates Z: 8 3.637 1.832 0.074 0.586 0.571 0.429 CB 1.126 Z: 9 7.267 1.843 0.495 0.615 0.750 0.500 CB 1.116 23 residues pruned to eliminate duplicates Z: 6 3.004 1.283 0.622 0.313 1.000 0.600 N 0.794 6 residues pruned to eliminate duplicates Z: 6 2.530 1.942 -0.131 0.347 0.800 0.200 CB 0.989 Z: 11 14.231 2.118 0.152 0.723 0.900 0.400 N 1.675 14 residues pruned to eliminate duplicates Z: 11 14.437 1.973 0.241 0.702 1.000 0.400 N 1.552 11 residues pruned to eliminate duplicates Z: 12 10.556 2.254 0.003 0.628 0.727 0.455 CB 1.717 16 residues pruned to eliminate duplicates Z: 9 12.609 1.917 0.274 0.885 0.875 0.750 N 1.506 Z: 8 8.626 1.763 0.610 0.774 0.714 0.571 O 1.263 9 residues pruned to eliminate duplicates Z: 10 13.490 1.928 0.326 0.785 1.000 0.556 N 1.369 10 residues pruned to eliminate duplicates Z: 14 16.914 2.193 0.436 0.599 0.923 0.308 N 1.469 12 residues pruned to eliminate duplicates Z: 12 17.602 1.883 0.640 0.810 0.909 0.545 CB 1.443 29 residues pruned to eliminate duplicates Z: 12 17.903 1.866 0.661 0.826 0.909 0.455 N 1.444 11 residues pruned to eliminate duplicates Z: 6 5.023 1.813 0.038 0.704 0.800 0.600 CB 1.240 6 residues pruned to eliminate duplicates Z: 7 4.803 1.958 0.348 0.257 0.667 0.500 CB 1.474 7 residues pruned to eliminate duplicates Z: 14 11.331 2.041 0.410 0.544 0.769 0.462 CB 1.359 10 residues pruned to eliminate duplicates Z: 8 14.350 1.891 0.926 0.806 0.857 0.571 CB 1.330 10 residues pruned to eliminate duplicates Z: 9 13.118 1.795 0.856 0.815 0.875 0.625 CB 1.209 9 residues pruned to eliminate duplicates Z: 9 9.825 1.776 0.737 0.520 0.875 0.625 CB 1.261 9 residues pruned to eliminate duplicates Z: 20 7.244 1.843 0.029 0.432 0.789 0.368 CB 1.191 20 residues pruned to eliminate duplicates Z: 19 9.882 1.938 0.184 0.493 0.778 0.500 CB 1.314 16 residues pruned to eliminate duplicates Z: 9 6.950 1.893 -0.130 0.804 0.875 0.750 CB 1.308 9 residues pruned to eliminate duplicates Z: 12 10.099 1.800 0.146 0.531 1.000 0.727 CB 1.432 9 residues pruned to eliminate duplicates Z: 9 9.721 1.928 0.216 0.758 0.875 0.750 CB 1.331 9 residues pruned to eliminate duplicates Z: 16 8.851 1.813 0.328 0.321 0.867 0.467 CB 1.335 10 residues pruned to eliminate duplicates Z: 9 13.915 1.899 0.372 0.805 1.000 0.625 CB 1.446 9 residues pruned to eliminate duplicates Z: 11 3.552 1.638 0.236 0.289 0.800 0.400 CB 0.879 11 residues pruned to eliminate duplicates Z: 12 4.609 1.654 0.214 0.281 0.818 0.455 CB 1.083 12 residues pruned to eliminate duplicates Z: 8 3.363 1.721 -0.093 0.266 1.000 0.571 CB 1.063 8 residues pruned to eliminate duplicates Z: 11 7.481 1.866 0.354 0.288 0.900 0.600 CB 1.320 11 residues pruned to eliminate duplicates Z: 10 3.359 1.580 0.394 0.309 0.667 0.222 CB 0.942 10 residues pruned to eliminate duplicates Z: 7 2.194 1.598 0.049 0.366 0.667 0.167 CB 0.926 Z: 11 4.513 1.524 0.747 0.461 0.700 0.300 CB 0.797 11 residues pruned to eliminate duplicates Z: 8 3.448 1.757 0.791 0.400 0.714 0.286 CB 0.644 8 residues pruned to eliminate duplicates Z: 12 9.090 1.851 0.622 0.647 0.818 0.455 CB 0.973 12 residues pruned to eliminate duplicates Z: 12 14.889 1.888 0.639 0.762 0.909 0.455 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 13.275 1.812 0.578 0.819 1.000 0.875 CB 1.244 9 residues pruned to eliminate duplicates Z: 8 9.675 2.010 0.504 0.677 0.857 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 10 11.939 1.958 0.576 0.547 0.778 0.667 CB 1.584 10 residues pruned to eliminate duplicates Z: 12 13.019 1.897 0.651 0.651 0.818 0.273 CB 1.331 12 residues pruned to eliminate duplicates Z: 9 11.638 1.867 0.664 0.653 1.000 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 10 11.241 1.933 0.865 0.536 0.889 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 11 10.175 1.764 0.995 0.571 0.800 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 6 3.096 1.532 0.322 0.118 0.800 0.200 CB 1.382 Z: 6 3.852 1.423 1.018 0.240 0.800 0.400 CB 1.012 Z: 9 4.209 1.394 0.440 0.614 0.875 0.625 CB 0.760 Z: 6 3.441 1.689 0.281 0.546 0.800 0.600 CB 0.850 6 residues pruned to eliminate duplicates Z: 10 3.380 1.432 0.629 0.226 0.778 0.222 CB 0.855 Z: 10 5.817 1.563 0.236 0.568 0.778 0.556 O 1.208 20 residues pruned to eliminate duplicates Z: 6 7.124 1.809 0.704 0.695 1.000 0.000 CB 0.865 7 residues pruned to eliminate duplicates Z: 8 9.400 1.596 0.540 0.651 1.000 0.286 CB 1.256 8 residues pruned to eliminate duplicates Z: 14 7.216 1.746 0.400 0.358 0.692 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 15 4.625 1.659 0.355 0.116 0.714 0.500 N 1.250 8 residues pruned to eliminate duplicates Z: 11 10.110 1.736 0.525 0.567 1.000 0.200 CB 1.132 10 residues pruned to eliminate duplicates Z: 10 10.196 1.809 0.678 0.433 1.000 0.333 CB 1.199 10 residues pruned to eliminate duplicates Z: 14 6.290 1.709 0.526 0.289 0.769 0.308 CB 1.102 14 residues pruned to eliminate duplicates 429 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 6 E: 15 F: 9 G: 6 H: 15 I: 16 J: 7 K: 12 L: 13 M: 9 N: 6 O: 6 P: 9 Q: 8 R: 9 S: 11 T: 7 U: 7 V: 8 W: 16 X: 13 Y: 12 Z: 10 Z: 10 Z: 11 Z: 8 Z: 12 Z: 6 Z: 9 Z: 11 Z: 12 Z: 16 Z: 11 Z: 6 Z: 16 Z: 20 Z: 13 Z: 6 Z: 11 CC for partial structure against native data = 13.31 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.451, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.741 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4292 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 967 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 20.269 2.215 0.415 0.773 1.000 0.636 CB 1.532 B: 6 7.557 1.856 0.219 0.644 0.800 0.800 CB 1.631 C: 8 5.378 1.836 0.739 0.312 0.714 0.429 CB 1.098 D: 13 18.741 2.111 0.404 0.839 0.917 0.583 CB 1.487 13 residues pruned to eliminate duplicates E: 6 2.246 2.057 0.147 0.357 0.600 0.400 CB 0.828 F: 20 10.189 2.114 0.093 0.451 0.842 0.579 CB 1.264 G: 13 8.733 2.077 0.223 0.418 0.833 0.667 CB 1.297 13 residues pruned to eliminate duplicates H: 12 24.145 2.252 0.772 0.849 0.909 0.909 CB 1.486 12 residues pruned to eliminate duplicates I: 12 15.562 1.810 0.702 0.760 0.909 0.545 O 1.330 10 residues pruned to eliminate duplicates J: 10 8.566 1.946 0.472 0.694 0.778 0.333 CB 1.074 K: 10 8.912 1.827 0.426 0.868 0.889 0.667 CB 0.938 L: 10 4.724 1.931 0.053 0.562 0.778 0.444 CB 0.938 6 residues pruned to eliminate duplicates M: 11 6.891 1.799 0.434 0.357 0.700 0.600 CB 1.408 N: 11 10.124 2.182 0.148 0.504 0.900 0.700 CB 1.414 11 residues pruned to eliminate duplicates O: 6 4.397 1.704 0.884 0.314 0.600 0.600 CA 1.255 P: 15 6.373 1.858 -0.083 0.368 1.000 0.357 CB 1.151 Q: 10 21.693 2.042 0.667 0.841 1.000 0.667 CB 1.584 11 residues pruned to eliminate duplicates R: 7 7.808 1.668 0.447 0.699 1.000 0.667 O 1.102 S: 9 3.308 1.756 0.216 0.255 0.500 0.250 CB 1.450 T: 6 9.436 1.801 0.501 0.741 1.000 0.600 CB 1.258 6 residues pruned to eliminate duplicates U: 10 7.114 1.397 0.514 0.640 0.778 0.444 CB 1.264 V: 11 11.691 2.184 0.211 0.493 1.000 0.600 CB 1.407 11 residues pruned to eliminate duplicates W: 6 8.441 1.795 0.835 0.395 1.000 0.400 N 1.280 X: 12 14.612 1.890 0.777 0.709 0.818 0.727 CB 1.327 10 residues pruned to eliminate duplicates Y: 6 4.654 1.809 0.240 0.547 0.800 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 11 8.553 1.819 0.248 0.595 0.900 0.600 CB 1.209 Z: 7 7.031 1.969 0.530 0.389 0.833 0.500 CB 1.286 Z: 6 2.037 1.264 0.545 0.453 0.600 0.400 N 0.816 Z: 7 15.887 1.923 0.710 0.795 1.000 1.000 N 1.524 Z: 7 5.940 1.818 0.312 0.381 0.833 0.333 O 1.385 Z: 12 10.622 1.965 0.421 0.797 0.818 0.818 CB 1.081 12 residues pruned to eliminate duplicates Z: 7 4.112 2.098 -0.282 0.422 1.000 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 6.824 1.874 0.395 0.507 0.833 0.833 N 1.270 Z: 10 7.013 1.711 0.490 0.807 0.889 0.778 CB 0.790 Z: 6 5.479 1.832 0.810 0.426 0.600 0.600 CB 1.329 6 residues pruned to eliminate duplicates Z: 12 7.337 1.738 0.223 0.766 0.818 0.727 CB 1.005 Z: 6 8.102 1.978 0.272 0.665 0.800 0.400 CB 1.545 Z: 18 6.806 1.663 0.293 0.311 0.765 0.294 N 1.238 16 residues pruned to eliminate duplicates Z: 10 8.280 2.131 0.085 0.490 0.889 0.778 CB 1.357 10 residues pruned to eliminate duplicates 6 1.860 1.683 0.318 0.291 0.600 0.400 CB 0.790 ? Z: 6 9.049 1.843 0.385 0.757 1.000 0.600 N 1.261 Z: 6 7.434 1.987 0.115 0.657 1.000 0.400 CB 1.296 Z: 12 9.614 2.110 0.009 0.487 0.909 0.636 CB 1.519 12 residues pruned to eliminate duplicates Z: 13 10.177 1.810 0.668 0.432 0.917 0.500 N 1.139 Z: 11 6.383 1.896 0.412 0.524 0.700 0.300 CB 1.052 Z: 6 4.612 1.825 0.301 0.673 0.600 0.600 CB 1.234 Z: 11 9.236 2.008 0.344 0.453 0.800 0.600 CB 1.420 11 residues pruned to eliminate duplicates Z: 10 7.541 1.955 0.553 0.405 0.667 0.222 N 1.373 7 residues pruned to eliminate duplicates Z: 11 8.470 1.702 0.445 0.741 0.800 0.400 CB 1.098 Z: 8 3.003 1.312 -0.035 0.697 0.857 0.714 N 0.874 8 residues pruned to eliminate duplicates Z: 6 4.344 1.656 0.672 0.297 0.600 0.400 N 1.467 8 residues pruned to eliminate duplicates Z: 11 6.386 1.833 0.389 0.365 0.700 0.700 CB 1.310 Z: 20 10.328 2.048 0.287 0.449 0.789 0.474 CB 1.200 20 residues pruned to eliminate duplicates Z: 9 6.181 1.857 0.978 0.301 0.500 0.375 CB 1.485 Z: 10 5.203 1.549 0.220 0.604 0.778 0.667 CB 1.069 Z: 9 10.058 1.771 0.205 0.845 1.000 0.875 CB 1.238 Z: 6 4.520 1.919 0.257 0.530 0.600 0.600 CB 1.356 5 residues pruned to eliminate duplicates Z: 10 8.900 1.919 0.445 0.881 1.000 0.778 CB 0.775 Z: 7 12.899 1.904 0.581 0.606 1.000 0.667 N 1.581 Z: 11 8.987 2.011 0.228 0.462 0.900 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 9 10.042 1.582 0.730 0.718 0.875 0.625 N 1.217 Z: 6 10.116 2.370 0.139 0.630 0.800 0.400 O 1.854 Z: 7 3.501 1.672 0.288 0.297 0.667 0.500 CB 1.248 Z: 14 9.500 1.785 0.513 0.419 0.846 0.538 N 1.254 13 residues pruned to eliminate duplicates Z: 6 3.287 1.764 0.289 0.529 0.600 0.400 N 1.047 6 residues pruned to eliminate duplicates Z: 9 7.164 1.685 0.607 0.802 0.875 0.625 CB 0.821 7 residues pruned to eliminate duplicates Z: 9 8.719 1.744 0.634 0.774 0.875 0.750 CB 0.970 9 residues pruned to eliminate duplicates Z: 10 6.076 1.733 0.176 0.495 1.000 0.444 CB 1.000 9 residues pruned to eliminate duplicates Z: 8 5.593 1.608 0.223 0.896 0.857 0.857 CB 0.899 8 residues pruned to eliminate duplicates Z: 11 8.268 1.997 0.138 0.581 0.900 0.800 CB 1.183 10 residues pruned to eliminate duplicates 6 1.930 1.388 0.467 0.187 0.600 0.200 CB 1.028 ? Z: 6 4.532 1.673 0.566 0.472 0.800 0.800 CB 0.995 Z: 9 6.020 1.716 0.251 0.847 1.000 0.875 CB 0.736 8 residues pruned to eliminate duplicates Z: 7 4.870 1.635 0.316 0.565 0.833 0.500 CB 1.041 Z: 11 10.548 2.075 0.283 0.541 0.800 0.300 CB 1.505 16 residues pruned to eliminate duplicates Z: 10 3.831 1.414 0.277 0.578 0.889 0.556 CB 0.738 10 residues pruned to eliminate duplicates Z: 9 7.714 1.908 0.027 0.504 0.875 0.500 CB 1.584 Z: 9 6.972 1.787 0.479 0.749 1.000 0.375 CB 0.747 9 residues pruned to eliminate duplicates Z: 11 9.869 2.044 0.192 0.563 0.700 0.400 N 1.722 Z: 13 4.897 1.886 0.151 0.380 0.667 0.167 CB 1.111 10 residues pruned to eliminate duplicates Z: 10 2.996 1.145 0.460 0.715 0.778 0.556 O 0.633 Z: 8 6.216 2.087 0.454 0.329 0.714 0.286 CB 1.308 8 residues pruned to eliminate duplicates Z: 8 3.465 1.524 0.054 0.202 0.857 0.714 N 1.355 Z: 7 3.869 1.628 0.699 0.461 0.667 0.333 CB 0.892 Z: 6 5.980 1.669 0.501 0.775 0.800 0.600 O 1.046 Z: 6 5.434 1.637 0.483 0.338 1.000 0.400 CB 1.195 Z: 9 10.378 1.750 0.487 0.825 1.000 0.875 CB 1.064 9 residues pruned to eliminate duplicates Z: 8 6.466 1.850 0.391 0.502 0.714 0.286 CB 1.327 Z: 7 7.323 1.657 0.201 0.773 1.000 1.000 CB 1.180 Z: 7 11.520 1.734 0.576 0.814 1.000 0.833 CB 1.309 7 residues pruned to eliminate duplicates Z: 10 9.851 1.651 0.629 0.847 0.889 0.778 CB 1.019 Z: 10 9.429 2.000 0.316 0.553 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 11 5.074 1.690 -0.119 0.658 0.900 0.200 CB 1.034 Z: 13 12.351 1.954 0.707 0.456 0.833 0.333 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 5.419 1.893 0.103 0.309 0.778 0.444 CB 1.375 Z: 11 14.649 2.141 0.172 0.708 0.900 0.500 CB 1.698 11 residues pruned to eliminate duplicates Z: 8 14.155 1.890 0.527 0.767 1.000 0.714 N 1.464 6 residues pruned to eliminate duplicates Z: 7 6.699 1.633 0.186 0.531 1.000 0.833 N 1.370 14 residues pruned to eliminate duplicates Z: 8 7.154 1.360 0.630 0.810 0.857 0.714 CB 1.086 Z: 10 8.852 1.740 0.702 0.517 0.778 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 6 4.029 1.463 0.346 0.489 0.800 0.400 N 1.157 Z: 11 6.841 1.735 0.290 0.651 0.800 0.500 CB 1.050 11 residues pruned to eliminate duplicates Z: 6 8.327 1.761 0.551 0.771 0.800 0.600 CB 1.341 6 residues pruned to eliminate duplicates Z: 14 8.217 1.512 0.349 0.713 0.923 0.769 CB 0.997 14 residues pruned to eliminate duplicates Z: 9 5.123 1.816 0.464 0.527 0.625 0.375 CB 1.062 Z: 7 3.963 1.876 0.360 0.350 0.667 0.333 CB 1.119 Z: 7 3.494 1.371 0.431 0.692 0.833 0.333 CB 0.732 Z: 10 5.066 1.336 0.415 0.768 0.778 0.667 N 0.905 Z: 10 3.257 1.605 0.447 0.330 0.667 0.333 CB 0.845 Z: 11 8.028 1.818 0.014 0.722 1.000 0.800 CB 1.127 10 residues pruned to eliminate duplicates Z: 11 12.039 1.790 0.259 0.831 1.000 0.800 CB 1.269 10 residues pruned to eliminate duplicates Z: 14 3.342 1.702 0.044 0.363 0.692 0.385 CB 0.873 Z: 7 4.399 1.870 -0.083 0.702 0.833 0.667 CB 1.045 Z: 7 10.047 1.817 0.480 0.768 1.000 0.833 CB 1.203 7 residues pruned to eliminate duplicates 6 1.087 1.716 0.660 0.424 0.600 0.400 CB 0.307 ? Z: 13 5.444 1.651 0.591 0.288 0.750 0.417 CB 1.012 11 residues pruned to eliminate duplicates Z: 6 5.063 1.609 0.407 0.732 1.000 0.600 CB 0.812 Z: 6 6.439 1.808 0.256 0.502 1.000 0.600 N 1.265 Z: 14 8.450 1.641 0.240 0.681 0.923 0.615 N 1.056 13 residues pruned to eliminate duplicates Z: 12 12.563 1.687 0.379 0.825 0.909 0.636 CB 1.352 18 residues pruned to eliminate duplicates Z: 10 13.188 2.026 0.383 0.822 1.000 0.667 CB 1.186 12 residues pruned to eliminate duplicates Z: 9 12.224 1.783 0.959 0.837 1.000 0.625 CB 0.925 9 residues pruned to eliminate duplicates Z: 7 9.862 1.759 0.374 0.822 0.833 0.500 O 1.513 4 residues pruned to eliminate duplicates Z: 9 9.630 1.796 0.350 0.739 1.000 0.500 CB 1.133 10 residues pruned to eliminate duplicates Z: 8 3.900 1.513 0.365 0.514 0.714 0.429 CB 0.985 6 residues pruned to eliminate duplicates Z: 11 12.106 1.745 0.764 0.728 0.900 0.600 CB 1.125 15 residues pruned to eliminate duplicates Z: 13 7.046 1.526 0.282 0.763 0.833 0.500 CB 0.987 13 residues pruned to eliminate duplicates Z: 6 3.891 1.566 1.121 0.325 0.600 0.400 O 1.059 6 residues pruned to eliminate duplicates Z: 8 5.877 1.819 -0.036 0.733 1.000 0.714 CB 1.027 Z: 9 8.305 1.677 0.456 0.620 0.875 0.625 CB 1.227 9 residues pruned to eliminate duplicates Z: 7 10.741 1.833 0.317 0.829 1.000 0.667 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 7.161 1.383 0.570 0.845 1.000 0.667 CB 1.001 Z: 12 8.745 1.855 0.666 0.628 0.727 0.545 CB 1.040 12 residues pruned to eliminate duplicates Z: 7 6.367 1.823 0.748 0.210 0.833 0.500 CB 1.379 5 residues pruned to eliminate duplicates Z: 7 11.786 2.287 0.192 0.722 1.000 0.833 CB 1.444 10 residues pruned to eliminate duplicates Z: 12 8.762 1.801 0.203 0.446 1.000 0.636 N 1.290 17 residues pruned to eliminate duplicates Z: 9 7.017 1.651 0.390 0.672 0.875 0.625 CB 1.054 Z: 6 2.758 1.589 0.326 0.317 0.800 0.400 N 0.896 Z: 7 10.515 1.979 0.819 0.781 0.833 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 7 4.958 1.417 0.618 0.534 0.833 0.833 CB 1.024 6 1.379 1.397 0.312 0.587 0.800 0.800 CB 0.387 ? Z: 11 4.688 1.590 0.302 0.414 0.800 0.300 CB 0.980 Z: 8 6.100 1.709 0.365 0.452 0.714 0.429 N 1.453 Z: 6 4.137 2.031 0.193 0.380 0.600 0.400 CB 1.445 Z: 10 14.137 1.832 0.367 0.885 1.000 1.000 CB 1.359 11 residues pruned to eliminate duplicates Z: 12 9.851 2.142 0.112 0.508 1.000 0.545 CB 1.237 12 residues pruned to eliminate duplicates Z: 9 7.066 1.680 0.104 0.797 0.875 0.750 CB 1.187 Z: 6 2.840 1.570 0.111 0.674 0.800 0.600 CB 0.776 Z: 17 6.293 1.777 0.026 0.323 0.938 0.438 CB 1.118 16 residues pruned to eliminate duplicates Z: 6 2.359 1.696 0.271 0.340 0.600 0.400 CB 0.970 Z: 7 9.247 1.952 0.042 0.738 1.000 1.000 CB 1.499 11 residues pruned to eliminate duplicates Z: 11 11.770 1.780 0.490 0.541 1.000 0.500 N 1.347 13 residues pruned to eliminate duplicates Z: 6 4.118 1.586 0.760 0.357 0.600 0.600 O 1.283 7 1.458 1.459 0.214 0.372 0.833 0.500 CB 0.463 ? Z: 11 14.174 1.799 0.340 0.821 1.000 0.700 N 1.406 11 residues pruned to eliminate duplicates Z: 7 3.581 1.665 0.262 0.263 0.833 0.667 CB 1.094 Z: 9 4.268 1.471 0.568 0.313 0.875 0.625 CB 0.920 Z: 12 10.064 1.720 0.287 0.525 1.000 0.455 CB 1.337 12 residues pruned to eliminate duplicates Z: 10 5.481 1.506 0.594 0.326 1.000 0.222 N 0.922 Z: 9 10.752 1.781 0.581 0.722 0.875 0.750 N 1.262 Z: 7 3.972 1.505 0.800 0.537 0.667 0.667 N 0.866 Z: 8 5.845 1.755 0.460 0.830 1.000 1.000 CB 0.648 17 residues pruned to eliminate duplicates Z: 8 5.338 1.881 -0.018 0.598 0.714 0.571 CB 1.393 10 residues pruned to eliminate duplicates Z: 6 2.415 1.388 0.290 0.791 0.800 0.400 CB 0.584 6 residues pruned to eliminate duplicates 6 1.776 1.205 0.525 0.305 0.600 0.400 CB 0.894 ? Z: 11 11.573 1.811 0.315 0.689 0.900 0.500 N 1.435 11 residues pruned to eliminate duplicates Z: 6 3.165 1.546 1.000 0.354 0.600 0.400 N 0.893 Z: 10 3.122 1.448 0.408 0.297 0.667 0.333 N 0.961 Z: 6 11.582 2.196 0.471 0.622 0.800 0.600 N 1.787 5 residues pruned to eliminate duplicates Z: 12 4.603 1.712 0.309 0.290 0.818 0.182 CB 0.958 Z: 6 3.919 1.458 0.426 0.455 0.800 0.400 CB 1.103 Z: 6 2.036 1.641 0.117 0.290 0.600 0.600 CB 1.048 Z: 12 12.639 2.029 0.373 0.570 0.818 0.545 N 1.563 Z: 14 9.389 2.019 0.153 0.404 0.846 0.692 CB 1.463 14 residues pruned to eliminate duplicates Z: 6 6.257 1.883 -0.027 0.747 0.800 0.800 CB 1.531 6 residues pruned to eliminate duplicates Z: 8 7.810 1.736 0.115 0.844 1.000 0.714 N 1.134 8 residues pruned to eliminate duplicates Z: 10 9.746 1.687 0.704 0.771 0.889 0.444 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 6.346 1.863 0.300 0.861 0.857 0.714 CB 0.849 7 residues pruned to eliminate duplicates Z: 6 2.908 1.656 0.339 0.270 0.800 0.800 N 0.953 Z: 9 7.122 1.677 0.614 0.358 1.000 0.625 CB 1.084 Z: 9 2.697 1.562 0.131 0.277 0.625 0.250 CB 1.111 Z: 6 6.006 1.712 0.710 0.558 0.800 0.400 CB 1.084 Z: 8 5.144 2.012 0.827 0.796 1.000 0.571 CB 0.408 Z: 9 2.902 1.731 0.304 0.254 0.875 0.500 CB 0.689 Z: 15 9.966 1.666 0.203 0.569 1.000 0.571 CB 1.243 12 residues pruned to eliminate duplicates Z: 6 5.033 1.712 0.246 0.671 0.800 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 3.700 1.597 0.280 0.406 0.600 0.400 CA 1.488 6 1.509 1.469 0.572 0.100 1.000 0.200 CB 0.487 ? 6 1.159 1.424 0.032 0.305 0.600 0.400 CB 0.731 ? Z: 8 5.470 1.819 0.536 0.337 0.714 0.429 N 1.238 6 residues pruned to eliminate duplicates Z: 13 11.730 1.909 0.369 0.543 0.917 0.500 N 1.355 29 residues pruned to eliminate duplicates Z: 12 11.321 1.697 0.297 0.873 0.909 0.818 CB 1.242 12 residues pruned to eliminate duplicates Z: 16 10.404 1.987 0.538 0.482 0.667 0.467 CB 1.343 16 residues pruned to eliminate duplicates Z: 8 3.533 1.547 0.046 0.343 0.857 0.571 O 1.143 Z: 7 4.115 1.244 0.720 0.569 0.833 0.667 CB 0.881 Z: 9 2.702 1.576 0.887 0.287 0.375 0.375 CB 1.088 Z: 6 2.427 1.986 0.283 0.121 0.600 0.200 CB 1.143 6 residues pruned to eliminate duplicates Z: 9 10.418 1.842 0.826 0.618 0.875 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 7 4.130 1.603 0.381 0.367 0.833 0.500 CB 1.054 Z: 6 6.922 1.581 0.305 0.682 1.000 0.600 N 1.269 Z: 11 2.723 1.463 0.128 0.169 0.600 0.500 O 1.301 3 residues pruned to eliminate duplicates Z: 6 2.755 1.373 0.559 0.421 0.800 0.600 CB 0.782 Z: 7 4.665 1.042 0.878 0.784 1.000 0.667 N 0.758 6 1.931 1.471 0.627 0.286 0.400 0.400 N 1.147 ? Z: 7 6.731 1.862 -0.019 0.834 1.000 0.833 CB 1.128 Z: 7 10.282 1.713 0.291 0.842 1.000 0.667 N 1.414 7 residues pruned to eliminate duplicates Z: 10 6.208 1.877 0.321 0.493 0.889 0.556 CB 0.946 10 residues pruned to eliminate duplicates Z: 10 5.126 1.636 0.315 0.334 0.778 0.667 CB 1.224 Z: 16 6.870 1.817 0.081 0.398 0.933 0.533 CB 1.078 16 residues pruned to eliminate duplicates Z: 10 5.148 1.722 0.256 0.339 0.667 0.333 N 1.418 10 residues pruned to eliminate duplicates Z: 7 4.489 1.434 0.923 0.471 0.833 0.333 N 0.821 Z: 7 2.394 1.648 0.164 0.127 1.000 0.167 CB 0.812 Z: 9 7.908 1.802 0.160 0.567 1.000 0.250 CB 1.254 Z: 9 4.934 1.865 -0.135 0.512 0.875 0.250 CB 1.221 Z: 6 5.577 1.163 1.074 0.707 1.000 0.400 CA 0.857 Z: 6 3.126 1.481 0.402 0.339 0.800 0.400 CB 1.003 Z: 9 3.287 1.947 -0.138 0.253 0.625 0.375 CB 1.471 9 residues pruned to eliminate duplicates Z: 6 2.600 1.303 0.448 0.297 0.800 0.200 N 0.967 Z: 9 9.877 2.002 0.155 0.598 1.000 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 6 3.178 1.311 0.858 0.304 0.800 0.200 C 0.907 Z: 12 7.738 1.789 0.446 0.577 0.818 0.455 CB 1.024 Z: 6 3.831 1.500 0.701 0.728 0.600 0.200 N 0.911 6 residues pruned to eliminate duplicates Z: 9 5.619 1.685 0.335 0.374 0.875 0.500 N 1.155 9 residues pruned to eliminate duplicates Z: 6 3.047 1.551 0.342 0.505 0.800 0.600 CB 0.814 7 residues pruned to eliminate duplicates Z: 7 3.011 1.403 0.542 0.326 0.833 0.333 CB 0.826 Z: 8 2.278 1.507 0.511 0.071 0.714 0.286 CB 0.927 Z: 9 9.409 1.629 0.578 0.643 0.875 0.750 N 1.294 9 residues pruned to eliminate duplicates Z: 7 5.781 1.830 0.462 0.482 0.833 0.667 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 2.766 1.360 0.440 0.209 0.857 0.429 N 0.878 Z: 9 4.682 1.603 0.337 0.371 0.750 0.375 CB 1.182 Z: 8 5.380 1.722 0.214 0.484 0.714 0.571 N 1.384 Z: 6 6.191 1.608 0.460 0.850 0.800 0.600 CB 1.091 Z: 7 2.886 1.714 0.323 0.478 1.000 0.667 N 0.531 Z: 6 5.845 1.410 0.634 0.449 1.000 1.000 C 1.195 Z: 7 8.768 1.982 0.320 0.523 1.000 0.667 CB 1.338 8 residues pruned to eliminate duplicates Z: 11 4.841 1.844 0.195 0.528 0.700 0.400 CB 0.966 11 residues pruned to eliminate duplicates Z: 8 7.424 1.438 0.716 0.819 0.857 0.714 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 2.820 1.330 0.116 0.358 1.000 0.600 CB 0.990 Z: 13 6.192 1.492 0.549 0.296 0.833 0.167 CB 1.166 13 residues pruned to eliminate duplicates Z: 11 8.257 1.479 1.029 0.491 0.700 0.400 CB 1.254 11 residues pruned to eliminate duplicates Z: 9 3.382 1.391 0.680 0.623 0.750 0.500 CB 0.608 Z: 7 7.157 1.936 0.167 0.810 1.000 0.500 CB 0.988 7 residues pruned to eliminate duplicates Z: 8 4.917 1.788 0.480 0.441 0.714 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 10 4.046 1.492 0.253 0.459 0.889 0.222 CB 0.846 Z: 6 2.810 1.338 0.566 0.299 0.800 0.600 N 0.938 Z: 7 2.359 1.348 0.081 0.489 0.667 0.500 N 1.003 Z: 7 4.040 1.464 0.431 0.451 0.833 0.500 CB 0.993 Z: 7 2.708 1.396 0.322 0.388 0.833 0.500 CB 0.809 Z: 9 3.661 1.440 0.252 0.525 0.625 0.375 CB 1.121 Z: 8 5.860 1.713 0.539 0.689 0.857 0.571 CB 0.825 Z: 10 3.137 1.603 0.313 0.313 0.667 0.444 CB 0.916 Z: 11 3.309 1.528 0.170 0.256 0.900 0.400 N 0.860 Z: 6 3.153 1.224 0.691 0.403 0.800 0.600 CB 0.943 Z: 10 5.293 1.719 0.163 0.410 0.778 0.333 CB 1.247 Z: 6 4.705 1.751 0.523 0.615 0.800 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 6 2.034 1.771 -0.388 0.803 1.000 0.800 CB 0.644 Z: 6 4.472 1.789 0.247 0.616 0.800 0.400 N 1.004 6 1.921 1.375 0.425 0.233 0.800 0.600 CB 0.748 ? Using tripeptides from previous cycle as seeds Z: 6 3.807 1.529 0.296 0.443 0.800 0.800 CB 1.139 6 residues pruned to eliminate duplicates Z: 7 5.848 1.934 0.245 0.404 0.833 0.500 N 1.316 6 residues pruned to eliminate duplicates Z: 7 7.674 1.554 0.651 0.554 1.000 0.667 O 1.158 8 residues pruned to eliminate duplicates Z: 6 4.107 1.474 0.477 0.447 0.800 0.400 CB 1.114 Z: 6 2.384 1.371 0.516 0.234 0.800 0.600 N 0.874 6 residues pruned to eliminate duplicates Z: 16 9.547 1.871 0.111 0.498 1.000 0.533 CB 1.188 15 residues pruned to eliminate duplicates Z: 6 3.025 1.566 0.306 0.215 0.800 0.200 CB 1.156 Z: 6 3.176 1.283 0.373 0.360 1.000 0.400 O 0.937 Z: 15 16.670 2.075 0.470 0.690 1.000 0.571 CB 1.227 14 residues pruned to eliminate duplicates Z: 14 19.429 2.142 0.624 0.738 1.000 0.692 CB 1.251 14 residues pruned to eliminate duplicates Z: 12 12.207 2.141 0.401 0.564 0.818 0.364 CB 1.410 12 residues pruned to eliminate duplicates Z: 17 10.994 2.051 0.284 0.564 0.812 0.500 CB 1.207 17 residues pruned to eliminate duplicates Z: 13 12.232 2.065 0.323 0.507 0.917 0.500 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 13.753 2.045 0.472 0.597 0.769 0.385 CB 1.502 14 residues pruned to eliminate duplicates Z: 13 13.343 2.073 0.466 0.514 0.833 0.417 CB 1.501 13 residues pruned to eliminate duplicates Z: 15 18.471 2.167 0.358 0.685 0.929 0.571 CB 1.525 15 residues pruned to eliminate duplicates Z: 15 17.834 2.071 0.448 0.651 0.929 0.571 CB 1.487 15 residues pruned to eliminate duplicates Z: 16 18.109 2.128 0.353 0.692 0.933 0.600 CB 1.460 15 residues pruned to eliminate duplicates Z: 13 15.950 2.088 0.640 0.756 0.833 0.417 CB 1.284 13 residues pruned to eliminate duplicates Z: 18 18.197 2.022 0.620 0.591 0.941 0.412 CB 1.312 19 residues pruned to eliminate duplicates Z: 11 8.280 1.880 0.399 0.532 0.800 0.500 O 1.205 7 residues pruned to eliminate duplicates Z: 15 11.123 1.746 0.484 0.541 0.786 0.429 CB 1.402 16 residues pruned to eliminate duplicates Z: 7 2.613 1.474 0.213 0.584 0.500 0.500 O 1.101 7 residues pruned to eliminate duplicates Z: 10 3.438 1.906 -0.318 0.432 0.778 0.111 CB 1.217 10 residues pruned to eliminate duplicates Z: 12 8.696 1.837 0.277 0.581 0.818 0.636 CB 1.264 12 residues pruned to eliminate duplicates Z: 12 9.680 1.939 0.421 0.627 0.818 0.364 CB 1.149 12 residues pruned to eliminate duplicates Z: 8 5.278 2.074 0.362 0.817 0.714 0.571 CB 0.750 Z: 12 9.016 1.887 0.468 0.579 0.818 0.455 CB 1.112 19 residues pruned to eliminate duplicates Z: 9 5.207 1.983 0.289 0.596 0.875 0.500 CB 0.751 Z: 11 10.575 1.987 0.387 0.658 0.900 0.500 CB 1.165 22 residues pruned to eliminate duplicates Z: 9 8.386 1.991 0.406 0.510 0.750 0.375 CB 1.398 9 residues pruned to eliminate duplicates Z: 10 6.761 1.981 0.380 0.628 0.667 0.444 CB 1.096 10 residues pruned to eliminate duplicates Z: 11 9.371 1.982 0.350 0.686 0.800 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 6 8.443 1.957 0.421 0.594 0.800 0.600 CB 1.552 6 residues pruned to eliminate duplicates Z: 6 4.915 1.680 0.466 0.457 0.800 0.400 O 1.166 6 residues pruned to eliminate duplicates Z: 7 8.172 1.864 0.291 0.571 0.833 0.333 CB 1.553 7 residues pruned to eliminate duplicates Z: 11 12.441 1.844 0.208 0.737 1.000 0.600 CB 1.429 11 residues pruned to eliminate duplicates Z: 11 9.757 1.773 0.408 0.519 0.900 0.400 CB 1.347 11 residues pruned to eliminate duplicates Z: 13 12.133 1.741 0.485 0.735 1.000 0.750 CB 1.097 15 residues pruned to eliminate duplicates Z: 6 2.955 1.468 0.151 0.372 1.000 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 14 11.077 1.738 0.479 0.629 0.846 0.615 CB 1.251 14 residues pruned to eliminate duplicates Z: 12 12.586 1.841 0.371 0.635 1.000 0.455 CB 1.325 12 residues pruned to eliminate duplicates Z: 8 8.333 1.912 0.322 0.715 0.857 0.714 CB 1.196 8 residues pruned to eliminate duplicates Z: 10 13.579 1.845 0.747 0.695 0.778 0.667 N 1.510 10 residues pruned to eliminate duplicates Z: 10 10.022 1.958 0.181 0.660 0.889 0.444 N 1.400 10 residues pruned to eliminate duplicates Z: 12 11.419 1.852 0.481 0.806 0.818 0.636 CB 1.176 11 residues pruned to eliminate duplicates Z: 9 8.847 1.879 0.314 0.843 0.875 0.875 CB 1.078 9 residues pruned to eliminate duplicates Z: 21 12.638 1.907 0.425 0.573 0.800 0.550 CB 1.212 12 residues pruned to eliminate duplicates Z: 9 12.260 1.881 0.460 0.884 1.000 0.875 CB 1.140 9 residues pruned to eliminate duplicates Z: 10 7.470 1.871 0.504 0.573 0.778 0.667 N 1.060 10 residues pruned to eliminate duplicates Z: 14 9.738 1.994 0.485 0.492 0.923 0.538 CB 0.996 14 residues pruned to eliminate duplicates Z: 6 2.170 1.447 0.484 0.439 1.000 0.800 CB 0.481 6 residues pruned to eliminate duplicates Z: 10 11.429 1.822 0.616 0.519 1.000 0.444 CB 1.269 9 residues pruned to eliminate duplicates Z: 8 7.368 1.841 0.454 0.466 0.857 0.286 CB 1.257 8 residues pruned to eliminate duplicates Z: 10 8.586 1.806 0.372 0.525 0.889 0.333 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 9.107 1.890 0.470 0.502 0.875 0.250 CB 1.322 9 residues pruned to eliminate duplicates Z: 7 6.516 1.415 1.037 0.559 0.833 0.667 N 1.046 Z: 7 7.006 1.515 0.699 0.542 0.833 0.833 N 1.279 7 residues pruned to eliminate duplicates Z: 6 6.007 1.253 0.619 0.820 1.000 0.600 O 1.003 6 residues pruned to eliminate duplicates Z: 11 10.072 1.701 0.843 0.403 0.800 0.300 N 1.406 9 residues pruned to eliminate duplicates Z: 8 15.909 1.857 0.719 0.827 0.857 0.571 CB 1.657 8 residues pruned to eliminate duplicates Z: 10 10.439 1.714 0.749 0.542 0.778 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 8 15.142 1.841 0.929 0.787 1.000 0.857 CB 1.252 8 residues pruned to eliminate duplicates Z: 9 16.682 1.781 1.004 0.832 1.000 1.000 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 14.483 1.811 1.063 0.751 1.000 0.714 CB 1.171 8 residues pruned to eliminate duplicates Z: 7 18.358 1.908 1.287 0.754 1.000 0.833 N 1.370 12 residues pruned to eliminate duplicates Z: 8 9.302 1.664 0.253 0.746 1.000 1.000 N 1.353 7 residues pruned to eliminate duplicates Z: 6 9.452 1.724 0.554 0.757 1.000 0.800 CB 1.255 7 residues pruned to eliminate duplicates Z: 6 9.109 1.582 0.520 0.868 1.000 0.600 CA 1.239 6 residues pruned to eliminate duplicates Z: 7 9.654 1.549 0.657 0.719 1.000 0.667 N 1.260 6 residues pruned to eliminate duplicates Z: 6 11.490 1.791 0.497 0.738 1.000 0.800 CA 1.549 7 residues pruned to eliminate duplicates Z: 6 7.326 2.149 0.472 0.427 0.800 0.200 CB 1.397 6 residues pruned to eliminate duplicates Z: 8 9.134 2.230 0.211 0.354 0.857 0.429 CB 1.745 9 residues pruned to eliminate duplicates Z: 8 8.672 2.181 0.576 0.273 0.714 0.286 CB 1.727 8 residues pruned to eliminate duplicates Z: 8 11.068 2.213 0.542 0.344 0.857 0.286 CB 1.694 8 residues pruned to eliminate duplicates Z: 7 3.834 1.400 0.587 0.477 0.833 0.833 CB 0.866 7 residues pruned to eliminate duplicates Z: 7 5.247 1.816 0.021 0.532 1.000 0.833 CB 1.119 7 residues pruned to eliminate duplicates Z: 11 6.636 1.846 0.373 0.385 0.700 0.400 N 1.337 11 residues pruned to eliminate duplicates Z: 12 6.692 1.761 0.472 0.420 0.727 0.455 N 1.163 12 residues pruned to eliminate duplicates Z: 13 5.982 1.797 0.298 0.300 0.750 0.417 CB 1.233 13 residues pruned to eliminate duplicates Z: 11 6.172 1.835 0.519 0.420 0.700 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 7 3.609 1.839 0.276 0.342 0.667 0.167 CB 1.119 7 residues pruned to eliminate duplicates Z: 8 3.814 1.855 0.292 0.330 0.571 0.143 CB 1.269 8 residues pruned to eliminate duplicates Z: 7 11.684 1.975 0.330 0.795 1.000 0.500 CB 1.402 7 residues pruned to eliminate duplicates Z: 7 9.260 1.964 0.066 0.821 1.000 0.667 CB 1.367 7 residues pruned to eliminate duplicates Z: 7 8.712 1.930 0.258 0.808 0.833 0.667 CB 1.344 7 residues pruned to eliminate duplicates Z: 7 12.402 1.979 0.467 0.782 1.000 0.333 CB 1.360 7 residues pruned to eliminate duplicates Z: 7 8.919 2.053 0.128 0.699 1.000 0.667 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 7.543 2.066 0.122 0.699 1.000 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 7 5.786 2.026 -0.079 0.644 1.000 0.667 CB 1.107 7 residues pruned to eliminate duplicates 7 1.953 1.940 -0.251 0.401 0.833 0.333 CB 0.731 ? Z: 11 3.731 1.780 0.379 0.388 0.600 0.400 CB 0.902 11 residues pruned to eliminate duplicates Z: 9 6.537 1.711 0.583 0.463 0.750 0.375 N 1.181 Z: 7 9.306 1.677 0.317 0.809 1.000 0.667 CB 1.315 8 residues pruned to eliminate duplicates Z: 7 6.759 1.867 0.297 0.647 0.833 0.167 CB 1.192 7 residues pruned to eliminate duplicates Z: 7 3.965 1.824 0.757 0.500 0.667 0.167 CB 0.758 7 residues pruned to eliminate duplicates Z: 7 7.507 1.915 0.804 0.599 0.667 0.333 CB 1.211 8 residues pruned to eliminate duplicates Z: 16 9.338 1.609 0.231 0.798 1.000 0.733 CB 0.938 6 residues pruned to eliminate duplicates Z: 6 5.673 1.969 0.245 0.688 0.800 0.600 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 6.713 1.888 0.157 0.380 1.000 0.500 CB 1.427 7 residues pruned to eliminate duplicates Z: 16 11.464 1.722 0.533 0.667 0.867 0.400 CB 1.109 29 residues pruned to eliminate duplicates Z: 11 7.709 1.745 0.603 0.756 0.800 0.600 CB 0.867 11 residues pruned to eliminate duplicates Z: 12 6.884 1.882 0.166 0.597 0.909 0.545 CB 0.949 12 residues pruned to eliminate duplicates Z: 10 6.355 1.827 0.219 0.486 1.000 0.222 CB 0.965 10 residues pruned to eliminate duplicates Z: 10 4.387 1.797 0.058 0.536 0.889 0.333 CB 0.835 10 residues pruned to eliminate duplicates Z: 14 6.823 1.804 0.005 0.655 0.923 0.462 CB 0.979 14 residues pruned to eliminate duplicates Z: 11 8.978 1.578 0.750 0.605 0.900 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 11 9.425 1.557 0.729 0.660 0.900 0.700 CB 1.061 11 residues pruned to eliminate duplicates Z: 11 4.814 1.642 0.490 0.602 0.800 0.500 CB 0.706 11 residues pruned to eliminate duplicates Z: 8 3.279 1.523 0.398 0.259 0.714 0.286 CB 1.074 8 residues pruned to eliminate duplicates Z: 10 7.822 1.838 0.670 0.395 0.778 0.444 CB 1.220 10 residues pruned to eliminate duplicates Z: 9 8.753 1.818 0.544 0.493 0.875 0.250 CB 1.269 9 residues pruned to eliminate duplicates Z: 7 5.573 1.824 0.416 0.672 0.833 0.333 CB 0.902 7 residues pruned to eliminate duplicates Z: 12 8.476 1.715 0.444 0.453 0.909 0.182 CB 1.191 11 residues pruned to eliminate duplicates Z: 6 8.470 1.864 0.336 0.766 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 9 7.010 1.812 0.529 0.544 0.750 0.500 CB 1.143 9 residues pruned to eliminate duplicates Z: 11 7.855 1.652 0.611 0.647 1.000 0.400 CB 0.814 10 residues pruned to eliminate duplicates Z: 10 11.042 1.709 0.939 0.824 1.000 0.667 CB 0.838 12 residues pruned to eliminate duplicates Z: 11 9.119 1.694 0.715 0.765 0.900 0.700 CB 0.872 11 residues pruned to eliminate duplicates Z: 10 11.217 1.708 0.876 0.790 0.889 0.556 CB 1.017 9 residues pruned to eliminate duplicates Z: 10 9.756 1.766 0.777 0.846 0.778 0.667 CB 0.990 10 residues pruned to eliminate duplicates Z: 12 11.945 2.135 0.147 0.653 0.818 0.273 CB 1.557 8 residues pruned to eliminate duplicates Z: 10 12.133 2.101 0.209 0.574 1.000 0.333 CB 1.483 10 residues pruned to eliminate duplicates Z: 6 4.349 2.176 -0.286 0.599 0.800 0.200 N 1.425 6 residues pruned to eliminate duplicates Z: 13 6.362 1.905 0.197 0.475 0.750 0.333 CB 1.101 13 residues pruned to eliminate duplicates Z: 10 14.375 2.122 0.258 0.616 1.000 0.333 CB 1.609 11 residues pruned to eliminate duplicates Z: 12 11.819 1.973 0.412 0.752 0.818 0.636 CB 1.249 10 residues pruned to eliminate duplicates Z: 12 13.157 2.059 0.390 0.636 0.818 0.273 CB 1.491 12 residues pruned to eliminate duplicates Z: 13 11.011 1.932 0.489 0.667 0.750 0.417 CB 1.262 13 residues pruned to eliminate duplicates Z: 11 11.995 2.026 0.405 0.711 0.800 0.400 CB 1.376 11 residues pruned to eliminate duplicates Z: 13 11.882 1.831 0.579 0.660 0.833 0.500 CB 1.228 13 residues pruned to eliminate duplicates Z: 9 9.374 1.870 0.391 0.623 0.875 0.375 CB 1.296 Z: 9 8.949 1.797 0.406 0.740 0.875 0.375 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 9.590 1.782 0.443 0.698 0.875 0.500 N 1.258 9 residues pruned to eliminate duplicates Z: 8 7.310 1.761 0.438 0.627 0.857 0.571 CB 1.130 8 residues pruned to eliminate duplicates Z: 11 8.864 1.812 0.433 0.598 0.900 0.600 CB 1.093 10 residues pruned to eliminate duplicates Z: 9 9.235 1.723 0.366 0.783 1.000 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 6 9.577 1.777 0.341 0.784 1.000 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 9 9.165 1.623 0.681 0.840 1.000 0.625 CB 0.886 9 residues pruned to eliminate duplicates Z: 6 7.371 1.788 0.826 0.788 1.000 0.400 CB 0.784 6 residues pruned to eliminate duplicates Z: 9 13.089 1.745 0.700 0.851 1.000 0.750 CB 1.155 9 residues pruned to eliminate duplicates Z: 8 12.793 1.832 0.686 0.801 0.857 0.714 N 1.404 Z: 7 11.602 1.758 0.771 0.873 0.833 0.833 N 1.330 7 residues pruned to eliminate duplicates Z: 6 8.460 1.680 0.690 0.766 1.000 0.600 N 1.052 6 residues pruned to eliminate duplicates Z: 7 13.125 1.846 0.687 0.785 1.000 0.500 CB 1.339 16 residues pruned to eliminate duplicates Z: 11 11.615 1.695 0.435 0.803 1.000 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 5.541 1.892 0.178 0.358 0.750 0.250 CB 1.365 9 residues pruned to eliminate duplicates Z: 10 10.905 2.008 0.543 0.415 0.889 0.556 CB 1.442 10 residues pruned to eliminate duplicates Z: 10 11.133 2.004 0.732 0.444 0.889 0.556 N 1.274 10 residues pruned to eliminate duplicates Z: 11 7.645 1.882 0.540 0.306 0.800 0.500 N 1.293 11 residues pruned to eliminate duplicates Z: 14 8.911 1.862 0.434 0.337 0.846 0.385 CB 1.308 14 residues pruned to eliminate duplicates Z: 13 10.147 1.904 0.542 0.428 0.917 0.500 CB 1.173 13 residues pruned to eliminate duplicates Z: 7 3.431 1.612 0.126 0.489 0.667 0.667 CB 1.170 7 residues pruned to eliminate duplicates Z: 14 8.289 1.861 0.593 0.330 0.769 0.462 CB 1.215 14 residues pruned to eliminate duplicates Z: 9 7.574 1.722 0.186 0.615 0.875 0.625 N 1.344 9 residues pruned to eliminate duplicates Z: 8 6.749 1.724 0.138 0.549 1.000 0.714 O 1.240 8 residues pruned to eliminate duplicates Z: 8 10.298 1.954 0.417 0.620 0.857 0.714 O 1.464 8 residues pruned to eliminate duplicates Z: 6 6.000 1.764 0.084 0.824 1.000 0.800 N 1.059 6 residues pruned to eliminate duplicates Z: 10 10.874 1.666 0.455 0.714 1.000 0.778 CB 1.232 10 residues pruned to eliminate duplicates Z: 17 5.122 1.536 0.395 0.357 0.750 0.438 CB 0.930 Z: 13 8.884 1.805 0.555 0.600 0.833 0.500 CB 0.997 13 residues pruned to eliminate duplicates Z: 12 9.734 1.896 0.625 0.519 0.727 0.455 CB 1.285 11 residues pruned to eliminate duplicates Z: 12 10.374 1.622 0.618 0.643 0.909 0.364 N 1.147 11 residues pruned to eliminate duplicates Z: 9 15.510 1.984 0.864 0.683 1.000 0.500 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 6.461 1.878 0.127 0.773 1.000 0.800 N 1.072 6 residues pruned to eliminate duplicates Z: 14 10.320 1.904 0.464 0.495 0.923 0.385 CB 1.119 12 residues pruned to eliminate duplicates Z: 9 10.987 1.978 0.410 0.716 0.875 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 9 8.819 1.789 0.624 0.596 0.875 0.375 CB 1.118 9 residues pruned to eliminate duplicates Z: 13 9.623 1.951 0.408 0.429 0.750 0.167 N 1.452 13 residues pruned to eliminate duplicates 6 1.513 1.226 1.065 0.544 0.800 0.200 CB 0.320 ? Z: 6 5.518 1.833 0.465 0.484 0.800 0.400 CB 1.167 Z: 12 10.092 1.774 0.893 0.560 0.909 0.636 CB 0.940 12 residues pruned to eliminate duplicates Z: 6 7.227 1.604 0.719 0.769 0.800 0.600 O 1.155 6 residues pruned to eliminate duplicates Z: 16 10.385 1.721 0.427 0.454 0.867 0.467 CB 1.321 15 residues pruned to eliminate duplicates Z: 7 6.098 2.045 -0.046 0.830 1.000 0.833 CB 0.960 7 residues pruned to eliminate duplicates Z: 11 5.958 1.837 0.270 0.577 0.900 0.700 CB 0.832 11 residues pruned to eliminate duplicates Z: 11 7.442 1.842 0.287 0.740 0.900 0.400 CB 0.889 11 residues pruned to eliminate duplicates Z: 9 8.445 2.044 0.379 0.690 0.875 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 9 7.695 1.904 0.341 0.685 1.000 0.500 CB 0.899 9 residues pruned to eliminate duplicates Z: 9 7.675 1.916 0.446 0.711 1.000 0.500 CB 0.809 9 residues pruned to eliminate duplicates Z: 11 4.794 1.757 0.291 0.698 0.800 0.300 CB 0.698 11 residues pruned to eliminate duplicates Z: 7 4.231 2.020 0.141 0.276 0.667 0.333 CB 1.449 Z: 7 4.638 1.848 0.054 0.573 0.667 0.333 CB 1.359 12 residues pruned to eliminate duplicates Z: 8 7.489 1.862 0.279 0.588 0.714 0.714 CB 1.529 9 residues pruned to eliminate duplicates Z: 7 6.551 1.807 0.365 0.520 0.833 0.333 O 1.275 8 residues pruned to eliminate duplicates Z: 11 9.296 1.602 0.425 0.657 0.900 0.500 N 1.237 7 residues pruned to eliminate duplicates Z: 12 4.921 1.579 0.079 0.539 0.727 0.455 N 1.152 12 residues pruned to eliminate duplicates Z: 8 3.227 1.465 -0.060 0.535 1.000 0.429 N 0.856 8 residues pruned to eliminate duplicates Z: 10 5.657 1.845 0.392 0.555 0.778 0.444 CB 0.895 10 residues pruned to eliminate duplicates Z: 10 7.475 1.780 0.671 0.670 0.778 0.444 CB 0.921 10 residues pruned to eliminate duplicates Z: 11 9.624 1.884 0.631 0.680 0.900 0.500 CB 0.933 11 residues pruned to eliminate duplicates Z: 7 2.719 1.815 0.338 0.674 0.667 0.167 CB 0.584 7 residues pruned to eliminate duplicates Z: 8 10.771 1.909 0.755 0.689 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 12 8.557 1.757 0.389 0.629 0.909 0.364 CB 1.030 12 residues pruned to eliminate duplicates Z: 8 7.897 1.939 0.381 0.527 1.000 0.714 N 1.085 8 residues pruned to eliminate duplicates Z: 11 7.374 1.778 0.485 0.453 0.800 0.400 N 1.159 11 residues pruned to eliminate duplicates Z: 8 6.105 1.909 0.551 0.500 0.571 0.286 CB 1.363 7 residues pruned to eliminate duplicates Z: 12 6.943 1.806 0.168 0.698 0.818 0.545 CB 1.013 13 residues pruned to eliminate duplicates Z: 13 8.693 1.772 0.192 0.768 0.917 0.500 CB 1.022 12 residues pruned to eliminate duplicates Z: 11 8.139 1.829 0.172 0.763 0.900 0.600 CB 1.056 11 residues pruned to eliminate duplicates Z: 7 5.543 1.968 -0.312 0.832 0.833 0.833 CB 1.506 Z: 15 6.263 1.673 0.112 0.559 0.857 0.429 CB 0.990 19 residues pruned to eliminate duplicates Z: 8 4.771 1.837 0.357 0.610 0.714 0.429 CB 0.912 8 residues pruned to eliminate duplicates Z: 17 11.757 1.835 0.453 0.678 0.875 0.500 CB 1.069 14 residues pruned to eliminate duplicates Z: 6 5.361 2.052 0.169 0.753 1.000 0.800 CB 0.798 6 residues pruned to eliminate duplicates Z: 15 8.032 1.823 0.098 0.692 1.000 0.357 CB 0.900 15 residues pruned to eliminate duplicates Z: 12 6.358 1.795 0.348 0.412 0.818 0.273 N 1.062 12 residues pruned to eliminate duplicates Z: 7 4.607 1.641 0.828 0.548 0.500 0.333 N 1.197 7 residues pruned to eliminate duplicates Z: 12 10.728 1.905 0.395 0.515 0.909 0.182 CB 1.320 12 residues pruned to eliminate duplicates Z: 6 2.987 1.593 0.660 0.368 0.600 0.000 CB 0.970 6 residues pruned to eliminate duplicates Z: 11 7.743 1.888 0.402 0.344 0.900 0.200 CB 1.217 11 residues pruned to eliminate duplicates Z: 9 9.273 1.855 0.404 0.670 0.875 0.750 CB 1.229 Z: 10 8.320 1.669 0.615 0.549 0.778 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 7 7.628 1.844 0.340 0.780 0.833 0.667 CB 1.182 7 residues pruned to eliminate duplicates Z: 6 3.996 1.786 -0.157 0.668 0.800 0.600 N 1.270 6 residues pruned to eliminate duplicates Z: 12 6.389 1.809 0.229 0.501 0.727 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 12 6.704 1.764 0.029 0.503 0.818 0.545 CB 1.356 12 residues pruned to eliminate duplicates Z: 7 4.322 1.882 0.196 0.560 0.667 0.333 N 1.110 7 residues pruned to eliminate duplicates Z: 15 6.720 1.699 0.270 0.438 0.714 0.286 CB 1.242 15 residues pruned to eliminate duplicates Z: 8 5.068 1.771 0.363 0.571 0.714 0.286 N 1.038 5 residues pruned to eliminate duplicates Z: 9 5.940 1.889 0.051 0.545 0.750 0.375 CB 1.349 Z: 10 11.553 2.142 -0.087 0.723 0.889 0.333 N 1.812 10 residues pruned to eliminate duplicates Z: 12 14.486 2.331 0.181 0.652 0.818 0.455 CB 1.683 28 residues pruned to eliminate duplicates Z: 10 17.831 1.985 0.410 0.893 1.000 0.667 N 1.524 7 residues pruned to eliminate duplicates Z: 12 19.711 1.872 0.617 0.854 0.909 0.636 CB 1.595 12 residues pruned to eliminate duplicates Z: 15 18.719 2.156 0.338 0.681 0.929 0.357 CB 1.581 15 residues pruned to eliminate duplicates Z: 11 11.086 1.830 0.560 0.742 0.800 0.800 CB 1.236 11 residues pruned to eliminate duplicates Z: 10 13.999 2.228 0.265 0.718 0.889 0.333 N 1.530 10 residues pruned to eliminate duplicates Z: 16 17.441 2.126 0.252 0.692 0.933 0.333 CB 1.520 16 residues pruned to eliminate duplicates Z: 15 17.942 2.204 0.151 0.686 1.000 0.500 CB 1.593 15 residues pruned to eliminate duplicates Z: 14 7.770 1.969 0.069 0.610 0.692 0.462 CB 1.332 14 residues pruned to eliminate duplicates Z: 8 6.850 1.805 0.824 0.593 0.857 0.429 CB 0.840 10 residues pruned to eliminate duplicates Z: 9 13.248 1.938 0.772 0.747 0.875 0.625 CB 1.251 7 residues pruned to eliminate duplicates Z: 6 7.019 1.804 0.977 0.625 0.800 0.800 O 0.978 6 residues pruned to eliminate duplicates Z: 21 12.990 2.009 0.206 0.559 0.850 0.450 CB 1.332 30 residues pruned to eliminate duplicates Z: 9 9.475 2.022 0.642 0.600 0.750 0.500 CB 1.223 9 residues pruned to eliminate duplicates Z: 19 16.104 2.035 0.207 0.622 0.944 0.556 CB 1.459 20 residues pruned to eliminate duplicates Z: 9 7.670 1.753 0.299 0.662 1.000 0.625 CB 1.024 9 residues pruned to eliminate duplicates Z: 21 11.756 1.964 0.223 0.532 0.850 0.550 CB 1.248 21 residues pruned to eliminate duplicates Z: 21 9.324 1.966 0.111 0.542 0.750 0.450 CB 1.222 21 residues pruned to eliminate duplicates Z: 18 9.688 1.999 0.021 0.494 0.882 0.353 CB 1.312 17 residues pruned to eliminate duplicates Z: 9 11.510 1.855 0.114 0.805 1.000 0.750 CB 1.510 9 residues pruned to eliminate duplicates Z: 13 8.222 1.843 0.037 0.497 0.917 0.417 CB 1.359 13 residues pruned to eliminate duplicates Z: 21 13.309 2.044 0.213 0.555 0.750 0.500 CB 1.518 21 residues pruned to eliminate duplicates Z: 21 8.656 1.872 0.080 0.462 0.850 0.350 CB 1.171 21 residues pruned to eliminate duplicates Z: 12 3.828 1.790 0.352 0.178 0.727 0.273 CB 0.967 6 residues pruned to eliminate duplicates Z: 6 4.014 1.676 0.381 0.349 0.800 0.600 N 1.142 6 residues pruned to eliminate duplicates Z: 18 7.983 1.969 0.152 0.427 0.706 0.294 CB 1.304 18 residues pruned to eliminate duplicates Z: 9 5.277 1.892 0.801 0.510 0.500 0.125 CB 1.084 9 residues pruned to eliminate duplicates Z: 14 9.415 1.787 0.640 0.533 0.846 0.385 CB 1.019 14 residues pruned to eliminate duplicates Z: 11 15.012 1.970 0.630 0.727 0.900 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 13.115 1.979 0.887 0.656 0.700 0.400 CB 1.373 11 residues pruned to eliminate duplicates Z: 15 9.856 1.792 0.726 0.441 0.857 0.286 CB 1.056 15 residues pruned to eliminate duplicates Z: 11 12.540 1.945 0.918 0.605 0.800 0.300 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 11.356 1.827 0.934 0.659 0.750 0.500 N 1.307 9 residues pruned to eliminate duplicates Z: 12 15.161 1.912 1.030 0.602 0.818 0.455 CB 1.306 12 residues pruned to eliminate duplicates Z: 11 11.755 1.879 0.729 0.648 0.900 0.600 CB 1.108 11 residues pruned to eliminate duplicates Z: 10 16.542 1.917 0.832 0.706 1.000 0.667 CB 1.302 10 residues pruned to eliminate duplicates Z: 6 2.863 1.760 0.102 0.100 0.800 0.000 N 1.376 Z: 6 3.123 1.731 0.652 0.400 0.600 0.200 N 0.905 5 residues pruned to eliminate duplicates Z: 6 3.101 1.395 0.461 0.290 0.800 0.400 O 1.076 6 residues pruned to eliminate duplicates Z: 6 3.232 1.853 0.127 0.141 0.800 0.200 N 1.351 7 residues pruned to eliminate duplicates Z: 8 8.660 1.710 0.649 0.761 1.000 0.714 CB 0.921 7 residues pruned to eliminate duplicates Z: 13 9.953 1.596 0.653 0.602 0.917 0.417 CB 1.078 10 residues pruned to eliminate duplicates Z: 11 8.226 1.793 0.386 0.494 1.000 0.600 CB 1.053 11 residues pruned to eliminate duplicates Z: 6 8.146 1.919 0.649 0.757 0.800 0.400 CB 1.145 6 residues pruned to eliminate duplicates Z: 8 6.826 1.657 0.616 0.700 1.000 0.429 CB 0.803 8 residues pruned to eliminate duplicates Z: 13 5.779 1.782 0.274 0.320 0.750 0.333 CB 1.195 9 residues pruned to eliminate duplicates Z: 8 10.027 1.862 0.397 0.709 0.857 0.429 CB 1.406 8 residues pruned to eliminate duplicates Z: 14 5.967 1.626 0.519 0.350 0.769 0.615 CB 1.025 13 residues pruned to eliminate duplicates Z: 11 8.140 1.831 0.335 0.517 0.900 0.600 CB 1.150 11 residues pruned to eliminate duplicates 447 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 15 D: 7 E: 6 F: 6 G: 6 H: 6 I: 7 J: 6 K: 7 L: 16 M: 13 N: 12 O: 20 P: 10 Q: 7 R: 8 S: 7 T: 12 U: 7 V: 7 W: 7 X: 18 Y: 11 Z: 13 Z: 10 Z: 9 Z: 14 Z: 8 Z: 8 Z: 14 Z: 17 Z: 12 Z: 13 Z: 19 Z: 12 Z: 16 Z: 21 Z: 12 Z: 6 Z: 8 CC for partial structure against native data = 15.01 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.468, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.719 for dens.mod. cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.727 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.731 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4309 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 934 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.689 1.982 0.346 0.724 0.800 0.400 CB 1.172 B: 6 6.272 1.952 0.854 0.383 0.600 0.400 C 1.462 C: 15 14.921 1.947 0.517 0.726 0.857 0.571 CB 1.285 D: 9 6.802 1.793 0.571 0.429 0.750 0.500 CB 1.225 E: 13 18.689 2.070 0.487 0.754 0.917 0.500 CB 1.524 15 residues pruned to eliminate duplicates F: 6 4.887 1.793 0.203 0.525 0.800 0.600 N 1.235 G: 7 8.573 1.812 0.281 0.780 1.000 0.667 CB 1.178 H: 8 13.330 1.825 0.414 0.863 1.000 0.714 CB 1.432 I: 9 10.191 2.017 0.646 0.471 0.750 0.500 CB 1.490 J: 9 5.329 1.821 0.412 0.315 0.750 0.375 N 1.200 K: 11 8.973 1.798 0.419 0.750 0.700 0.400 CB 1.271 L: 6 10.318 1.783 0.878 0.738 0.800 0.400 CB 1.391 M: 11 7.975 1.744 0.690 0.560 0.700 0.500 CB 1.153 N: 10 8.111 2.001 0.660 0.567 0.667 0.444 CB 1.144 O: 9 12.855 2.149 -0.062 0.754 1.000 0.750 N 1.796 19 residues pruned to eliminate duplicates P: 12 7.896 1.964 0.052 0.525 0.909 0.727 CB 1.237 Q: 6 3.187 1.545 0.592 0.330 0.600 0.400 CB 1.163 R: 12 7.933 1.984 -0.026 0.536 0.909 0.636 CB 1.314 12 residues pruned to eliminate duplicates S: 6 3.787 1.748 0.171 0.423 0.800 0.400 O 1.121 T: 8 10.925 1.766 0.483 0.801 1.000 0.857 CB 1.212 U: 11 9.304 1.584 0.397 0.790 1.000 0.800 CB 1.031 8 residues pruned to eliminate duplicates V: 13 7.762 1.823 0.566 0.352 0.750 0.333 CB 1.228 9 residues pruned to eliminate duplicates W: 6 3.851 1.869 -0.278 0.631 0.800 0.800 CB 1.411 X: 7 4.372 1.587 0.581 0.352 0.667 0.500 CB 1.252 Y: 7 8.145 1.833 0.530 0.674 1.000 0.500 N 1.010 6 residues pruned to eliminate duplicates Z: 9 5.967 1.801 0.467 0.599 0.875 0.500 CB 0.830 Z: 6 4.292 1.744 0.518 0.333 0.800 0.400 N 1.088 Z: 10 11.231 2.041 0.230 0.796 0.778 0.667 CB 1.479 14 residues pruned to eliminate duplicates Z: 9 6.942 2.018 0.508 0.516 0.750 0.250 CB 1.058 Z: 7 6.886 1.877 0.294 0.697 1.000 0.667 CB 0.967 Z: 7 7.894 2.043 0.332 0.729 0.667 0.333 CB 1.445 Z: 8 5.803 1.838 0.271 0.302 0.857 0.429 O 1.366 Z: 10 10.103 2.082 0.191 0.587 1.000 0.667 CB 1.249 11 residues pruned to eliminate duplicates Z: 10 5.227 2.021 0.155 0.262 0.778 0.444 CB 1.260 Z: 9 6.257 2.105 0.354 0.552 0.750 0.375 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 5.848 1.716 0.439 0.489 1.000 0.625 CB 0.846 Z: 13 6.674 1.610 0.341 0.751 0.917 0.583 CB 0.778 Z: 8 9.343 1.791 0.663 0.785 1.000 0.857 CB 0.923 Z: 6 4.033 1.894 -0.179 0.811 0.800 0.600 CB 1.106 6 residues pruned to eliminate duplicates Z: 8 5.317 1.787 0.416 0.526 0.857 0.571 CB 0.903 Z: 13 12.471 1.771 0.476 0.739 1.000 0.667 CB 1.112 Z: 10 6.834 1.592 0.195 0.716 0.889 0.556 CB 1.107 9 residues pruned to eliminate duplicates Z: 6 2.595 1.400 0.037 0.296 0.800 0.600 O 1.255 Z: 15 7.376 1.831 0.125 0.339 0.786 0.571 N 1.450 15 residues pruned to eliminate duplicates Z: 10 8.518 1.906 0.342 0.519 0.778 0.444 CB 1.400 Z: 11 5.858 1.902 0.029 0.446 0.900 0.400 CB 1.112 Z: 10 5.939 1.478 0.139 0.771 1.000 0.667 CB 0.925 Z: 13 7.327 1.821 0.205 0.515 0.833 0.583 CB 1.139 15 residues pruned to eliminate duplicates Z: 13 7.827 1.619 0.496 0.737 0.833 0.583 CB 0.905 Z: 12 16.510 2.040 0.603 0.805 0.909 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 8 9.081 1.789 0.518 0.752 0.857 0.857 CB 1.177 8 residues pruned to eliminate duplicates Z: 7 6.917 1.464 0.800 0.831 1.000 0.833 O 0.805 Z: 6 5.580 1.968 0.491 0.387 1.000 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 14 6.677 1.791 0.391 0.374 0.769 0.538 N 1.106 Z: 13 5.260 1.701 0.233 0.271 0.750 0.333 N 1.251 Z: 6 7.393 2.085 0.085 0.578 1.000 0.600 CB 1.356 Z: 8 4.812 1.973 0.102 0.403 0.857 0.286 CB 1.081 Z: 7 4.889 1.898 0.338 0.454 0.667 0.333 CB 1.237 7 residues pruned to eliminate duplicates Z: 7 5.973 1.886 0.341 0.669 0.833 0.667 CB 0.990 Z: 11 6.592 2.028 -0.079 0.550 0.900 0.700 CB 1.181 11 residues pruned to eliminate duplicates Z: 6 2.982 1.778 0.280 0.325 0.600 0.400 N 1.184 6 residues pruned to eliminate duplicates Z: 9 9.457 1.798 0.092 0.615 1.000 0.375 N 1.529 10 residues pruned to eliminate duplicates Z: 15 7.438 1.654 0.335 0.416 1.000 0.643 CB 0.982 Z: 9 5.844 1.716 0.286 0.691 0.750 0.625 CB 1.049 9 residues pruned to eliminate duplicates Z: 12 14.783 1.934 0.616 0.461 1.000 0.545 N 1.483 19 residues pruned to eliminate duplicates Z: 7 2.901 1.757 0.486 0.587 0.667 0.500 CB 0.626 Z: 7 5.521 1.710 0.292 0.750 1.000 0.333 CB 0.816 Z: 6 2.858 1.396 0.634 0.329 0.800 0.400 CB 0.845 Z: 6 4.439 1.564 0.628 0.486 0.800 0.400 CB 0.988 Z: 6 3.031 1.429 0.441 0.528 1.000 1.000 CB 0.640 Z: 10 5.421 1.830 0.121 0.375 0.778 0.444 N 1.295 8 residues pruned to eliminate duplicates Z: 12 6.358 1.881 0.134 0.536 0.818 0.636 CB 1.060 12 residues pruned to eliminate duplicates Z: 7 6.904 1.860 0.087 0.501 1.000 0.333 CB 1.393 Z: 6 3.634 1.587 0.335 0.421 0.800 0.600 CB 1.041 Z: 9 4.207 1.744 0.244 0.277 0.750 0.375 N 1.177 Z: 10 5.925 1.319 0.323 0.655 1.000 0.667 O 0.980 Z: 7 4.833 1.883 0.332 0.407 0.667 0.500 CB 1.301 Z: 9 7.023 1.999 -0.095 0.516 1.000 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 10 6.683 1.494 0.746 0.404 0.778 0.556 CB 1.214 Z: 6 3.562 1.611 0.535 0.288 0.800 0.400 N 1.022 Z: 11 16.784 1.870 0.465 0.713 1.000 0.700 CB 1.597 13 residues pruned to eliminate duplicates Z: 10 13.417 1.832 0.473 0.629 1.000 0.667 N 1.468 10 residues pruned to eliminate duplicates Z: 6 3.620 1.970 0.109 0.347 0.800 0.200 CB 1.094 Z: 6 7.992 1.501 0.695 0.691 1.000 0.600 O 1.180 Z: 6 3.102 1.391 0.376 0.423 0.800 0.600 O 0.982 Z: 6 9.628 2.112 0.488 0.686 0.800 0.600 CB 1.444 Z: 9 3.097 1.880 0.586 0.268 0.500 0.375 CB 0.956 Z: 8 6.902 1.701 0.366 0.596 1.000 0.429 CB 1.025 Z: 8 6.359 1.403 0.854 0.409 1.000 0.571 CB 1.017 Z: 8 2.547 1.728 0.057 0.239 0.714 0.429 CB 0.998 Z: 10 11.942 1.906 0.572 0.791 0.889 0.444 CB 1.158 10 residues pruned to eliminate duplicates Z: 7 2.613 1.457 0.168 0.325 0.833 0.333 CB 0.912 Z: 6 6.294 1.979 -0.092 0.844 1.000 0.600 CB 1.166 Z: 8 7.540 1.825 0.712 0.599 0.857 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 7 3.075 1.792 0.181 0.462 0.500 0.500 N 1.234 7 residues pruned to eliminate duplicates Z: 9 12.438 1.799 0.590 0.773 0.875 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 10 9.848 2.062 0.189 0.407 1.000 0.667 CB 1.477 10 residues pruned to eliminate duplicates Z: 6 5.431 1.689 0.306 0.656 0.800 0.400 CB 1.191 Z: 11 7.984 1.649 0.389 0.743 0.700 0.600 O 1.267 11 residues pruned to eliminate duplicates Z: 11 6.212 1.681 0.398 0.392 0.800 0.300 CB 1.172 Z: 10 2.645 1.478 0.201 0.211 0.778 0.333 CB 0.899 Z: 7 9.766 1.686 0.476 0.696 1.000 0.500 CB 1.341 7 residues pruned to eliminate duplicates Z: 13 4.237 1.687 0.540 0.250 0.750 0.333 CB 0.837 13 residues pruned to eliminate duplicates Z: 8 4.214 1.777 0.239 0.656 1.000 0.714 CB 0.626 6 1.517 1.275 0.703 0.230 0.600 0.200 CB 0.713 ? Z: 6 6.740 1.586 0.810 0.662 0.800 0.600 CB 1.130 Z: 9 5.444 1.438 0.476 0.467 1.000 0.500 CB 0.938 Z: 6 8.803 1.838 0.535 0.848 1.000 0.800 CB 1.035 Z: 10 4.841 1.619 0.267 0.381 0.667 0.333 CB 1.340 10 residues pruned to eliminate duplicates Z: 10 4.163 1.883 0.134 0.327 0.889 0.333 CB 0.885 5 residues pruned to eliminate duplicates 6 1.696 1.795 0.088 0.100 0.600 0.400 N 1.079 ? Z: 7 8.532 1.611 0.700 0.754 1.000 0.667 N 1.014 7 residues pruned to eliminate duplicates Z: 7 5.015 1.525 0.259 0.504 0.833 0.500 N 1.274 5 residues pruned to eliminate duplicates Z: 9 6.484 1.833 0.449 0.410 0.750 0.250 CB 1.264 Z: 7 6.809 1.664 0.652 0.359 0.833 0.500 N 1.413 Z: 11 2.780 1.491 0.717 0.283 0.600 0.200 CB 0.731 Z: 9 9.318 1.849 0.299 0.768 1.000 0.375 CB 1.082 6 residues pruned to eliminate duplicates Z: 9 7.472 2.091 0.199 0.486 0.750 0.250 CB 1.425 Z: 15 7.885 1.658 0.585 0.591 0.786 0.643 CB 0.935 15 residues pruned to eliminate duplicates Z: 6 4.594 1.404 0.615 0.639 0.800 0.400 CB 0.994 Z: 8 2.729 1.343 0.013 0.548 0.857 0.571 CB 0.844 Z: 7 4.654 1.758 0.717 0.346 0.833 0.667 N 0.893 Z: 14 10.139 1.714 0.335 0.613 0.846 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 9 12.075 1.677 0.382 0.831 1.000 0.625 N 1.384 9 residues pruned to eliminate duplicates Z: 6 6.026 1.718 0.564 0.487 0.800 0.800 CB 1.271 Z: 10 2.687 1.427 0.569 0.248 0.444 0.222 O 1.204 10 residues pruned to eliminate duplicates Z: 14 8.391 1.860 0.524 0.409 0.769 0.462 CB 1.175 10 residues pruned to eliminate duplicates Z: 11 15.451 1.980 0.449 0.855 1.000 0.900 CB 1.257 Z: 9 4.772 1.719 0.357 0.397 0.750 0.500 CB 1.075 Z: 6 3.396 1.411 0.536 0.548 0.600 0.400 CB 1.115 Z: 8 6.327 1.770 0.403 0.603 0.714 0.571 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 6.470 1.519 0.638 0.471 0.778 0.444 CB 1.148 Z: 8 8.058 1.715 0.472 0.722 1.000 0.714 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 7.071 1.942 0.535 0.670 1.000 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 8 7.835 1.521 0.691 0.359 1.000 0.429 CB 1.340 Z: 10 5.677 1.421 0.545 0.403 0.778 0.333 O 1.226 10 residues pruned to eliminate duplicates Z: 6 4.860 2.030 0.142 0.541 0.600 0.600 N 1.501 Z: 8 11.427 1.980 0.288 0.565 1.000 0.714 CB 1.590 7 residues pruned to eliminate duplicates Z: 7 11.018 1.630 0.689 0.803 1.000 0.833 O 1.254 Z: 9 6.875 2.061 0.378 0.238 0.750 0.250 CB 1.546 9 residues pruned to eliminate duplicates Z: 7 6.459 1.754 0.353 0.487 1.000 0.500 CB 1.126 Z: 6 7.260 1.858 0.883 0.338 0.800 0.200 CB 1.385 Z: 9 4.997 1.695 0.434 0.429 0.625 0.375 CB 1.251 Z: 6 2.252 1.426 0.067 0.469 1.000 0.400 N 0.683 Z: 7 3.274 1.622 -0.115 0.358 0.833 0.667 O 1.302 Z: 12 11.459 1.577 0.472 0.786 0.909 0.818 CB 1.273 10 residues pruned to eliminate duplicates Z: 8 3.823 1.778 -0.141 0.667 0.857 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 8 5.743 1.826 0.001 0.637 1.000 0.714 CB 1.044 8 residues pruned to eliminate duplicates Z: 6 7.751 1.861 0.424 0.864 1.000 0.600 CB 0.960 7 1.788 1.302 0.683 0.268 0.500 0.333 N 0.867 ? Z: 8 9.658 1.728 0.311 0.853 1.000 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 8 2.941 1.679 0.085 0.354 0.857 0.571 CB 0.833 Z: 8 4.542 1.591 0.207 0.729 0.857 0.571 CB 0.848 19 residues pruned to eliminate duplicates Z: 6 7.038 1.496 0.514 0.792 1.000 0.800 O 1.076 6 residues pruned to eliminate duplicates Z: 12 5.172 1.842 0.397 0.379 0.636 0.545 CB 1.083 12 residues pruned to eliminate duplicates Z: 6 5.855 1.800 0.649 0.612 0.800 0.600 CB 0.992 Z: 6 4.924 1.682 0.465 0.430 0.800 0.800 O 1.201 Z: 7 10.865 1.739 0.801 0.787 0.833 0.667 N 1.320 7 residues pruned to eliminate duplicates Z: 6 2.231 1.474 0.555 0.298 0.600 0.400 CB 0.910 Z: 8 5.211 1.762 0.404 0.490 0.714 0.286 CB 1.125 14 residues pruned to eliminate duplicates Z: 6 4.562 1.843 0.286 0.844 1.000 1.000 CB 0.640 Z: 8 7.421 1.883 0.858 0.371 0.714 0.429 N 1.289 8 residues pruned to eliminate duplicates 6 1.535 1.359 0.876 0.307 0.400 0.400 O 0.835 ? Z: 12 11.731 1.670 0.479 0.718 1.000 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 15 8.444 2.045 0.281 0.455 0.786 0.500 CB 1.147 20 residues pruned to eliminate duplicates Z: 6 6.092 1.820 0.418 0.373 0.800 0.400 N 1.512 Z: 9 8.497 1.854 0.280 0.466 0.875 0.500 N 1.499 9 residues pruned to eliminate duplicates Z: 9 3.396 1.585 0.004 0.373 0.750 0.500 CB 1.152 Z: 8 7.386 2.128 -0.058 0.693 1.000 0.571 CB 1.167 Z: 7 5.065 1.727 0.380 0.458 0.833 0.500 CB 1.087 Z: 8 5.410 1.425 0.788 0.553 0.714 0.429 CB 1.067 Z: 19 8.299 1.686 0.187 0.453 0.944 0.444 CB 1.086 15 residues pruned to eliminate duplicates Z: 10 2.429 1.612 0.253 0.259 0.667 0.333 CB 0.792 Z: 7 5.738 1.587 0.642 0.528 0.833 0.500 CB 1.050 Z: 6 2.394 1.592 0.116 0.448 0.600 0.600 CB 1.059 Z: 7 8.653 2.047 0.401 0.750 0.833 0.833 CB 1.183 14 residues pruned to eliminate duplicates 6 1.782 1.372 0.311 0.251 0.600 0.400 N 0.984 ? Z: 10 11.466 1.836 0.429 0.604 0.889 0.667 N 1.484 15 residues pruned to eliminate duplicates Z: 9 6.037 1.537 0.364 0.761 0.875 0.750 CB 0.922 Z: 6 2.226 1.731 0.278 0.567 0.800 0.600 CB 0.527 Z: 9 2.965 1.376 0.618 0.186 0.750 0.500 N 0.914 Z: 13 4.242 1.368 0.303 0.336 0.833 0.500 N 0.986 13 residues pruned to eliminate duplicates Z: 10 4.554 1.676 0.522 0.450 0.889 0.556 CB 0.704 10 residues pruned to eliminate duplicates Z: 7 2.299 1.265 0.480 0.544 0.667 0.333 CB 0.720 Z: 7 2.191 1.231 0.503 0.576 0.667 0.500 CB 0.674 Z: 11 8.139 1.876 0.305 0.441 0.800 0.300 CB 1.395 20 residues pruned to eliminate duplicates Z: 7 2.923 1.448 0.335 0.402 0.667 0.667 CB 1.027 Z: 8 2.940 1.385 0.142 0.460 0.857 0.714 O 0.854 6 1.704 1.398 0.026 0.369 0.600 0.400 N 1.019 ? Z: 8 4.110 1.776 0.436 0.438 0.857 0.714 CB 0.758 11 residues pruned to eliminate duplicates Z: 6 3.080 1.598 0.037 0.292 0.800 0.600 CA 1.313 Z: 10 7.452 1.752 0.715 0.343 0.778 0.333 CB 1.261 10 residues pruned to eliminate duplicates Z: 6 4.389 1.259 0.321 0.747 1.000 0.600 CA 0.946 Z: 7 4.810 1.453 0.471 0.407 0.833 0.500 N 1.216 Z: 6 2.322 1.042 0.610 0.484 0.800 0.600 C 0.786 Z: 6 3.854 1.452 0.249 0.674 1.000 0.400 CB 0.810 Z: 12 14.143 1.890 0.314 0.700 1.000 0.818 CB 1.430 12 residues pruned to eliminate duplicates Z: 6 3.779 1.570 0.478 0.293 0.800 0.800 O 1.147 Z: 7 2.156 1.433 0.392 0.327 0.500 0.333 C 1.067 Z: 10 9.777 1.917 0.230 0.817 0.889 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 7 4.952 1.708 0.251 0.611 0.833 0.500 CB 1.022 Z: 8 2.251 1.512 0.060 0.127 0.714 0.286 CB 1.186 Z: 8 2.707 1.351 0.331 0.503 0.714 0.571 CB 0.794 Z: 8 6.913 1.944 0.582 0.352 0.714 0.571 CB 1.396 Z: 8 6.872 1.845 0.397 0.290 1.000 0.571 CB 1.275 6 1.986 1.602 0.314 0.352 0.600 0.600 N 0.825 ? Z: 6 3.498 1.652 0.108 0.514 1.000 0.600 CB 0.843 Z: 7 3.772 1.699 0.442 0.239 0.667 0.500 CB 1.275 6 0.905 1.616 0.135 0.336 0.600 0.400 CB 0.440 ? Z: 9 4.759 1.659 0.351 0.375 0.875 0.500 CB 0.981 Z: 7 2.129 1.663 -0.096 0.226 0.667 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 11 4.162 1.654 0.400 0.167 0.700 0.500 CB 1.217 Z: 8 3.717 1.664 0.099 0.398 0.857 0.286 N 0.998 Z: 6 3.244 1.433 0.521 0.167 1.000 0.200 CB 0.998 Z: 12 4.153 1.623 0.315 0.288 0.818 0.545 CB 0.909 12 residues pruned to eliminate duplicates Z: 6 3.846 1.282 0.584 0.523 0.800 0.400 O 1.035 Z: 15 3.640 1.393 0.540 0.290 0.786 0.500 CB 0.730 Z: 7 7.223 1.732 0.774 0.456 0.833 0.667 CB 1.205 6 residues pruned to eliminate duplicates Z: 7 2.040 1.174 0.714 0.414 0.833 0.333 N 0.543 Z: 8 5.413 1.655 0.490 0.467 0.857 0.429 N 1.001 8 residues pruned to eliminate duplicates Z: 10 4.470 1.676 0.194 0.237 0.889 0.556 N 1.137 Z: 8 4.998 1.624 0.228 0.434 0.714 0.714 CB 1.420 8 residues pruned to eliminate duplicates Z: 9 8.894 1.690 0.510 0.848 0.875 0.500 N 1.045 7 residues pruned to eliminate duplicates Z: 7 4.040 1.450 0.288 0.400 0.833 0.667 O 1.178 Z: 6 2.433 1.291 0.338 0.299 1.000 0.600 N 0.789 Z: 6 3.293 1.182 0.511 0.585 1.000 1.000 N 0.759 Z: 6 5.032 1.675 0.338 0.706 0.800 0.600 O 1.040 7 1.861 1.453 0.653 0.303 1.000 0.167 CB 0.394 ? Z: 11 3.161 1.356 0.323 0.355 0.700 0.400 N 0.931 10 residues pruned to eliminate duplicates Z: 6 2.569 1.435 0.238 0.305 0.800 0.400 O 1.005 Z: 6 2.407 1.476 0.227 0.295 0.800 0.600 O 0.934 Z: 9 5.346 1.691 0.533 0.847 0.875 0.500 CB 0.619 Z: 7 4.605 1.861 0.192 0.461 1.000 0.500 CB 0.882 6 1.729 1.304 0.187 0.295 0.600 0.400 CB 1.049 ? 6 1.575 1.303 0.147 0.481 0.600 0.600 CB 0.801 ? Z: 6 3.190 1.783 0.566 0.151 0.600 0.400 CB 1.308 6 residues pruned to eliminate duplicates Z: 6 3.313 1.603 0.103 0.719 1.000 0.400 CB 0.688 6 residues pruned to eliminate duplicates Z: 6 3.538 1.223 0.625 0.732 0.800 0.400 CB 0.808 Z: 12 6.748 1.795 0.597 0.453 0.818 0.455 CB 0.910 7 1.695 1.325 0.240 0.305 0.667 0.333 CB 0.785 ? Z: 6 3.989 1.442 0.679 0.298 0.800 0.600 N 1.154 Z: 13 9.333 1.513 0.142 0.772 1.000 0.667 CB 1.226 6 residues pruned to eliminate duplicates Z: 6 2.770 1.558 -0.119 0.353 1.000 0.800 CB 1.058 Using tripeptides from previous cycle as seeds Z: 7 10.918 1.769 0.471 0.651 1.000 0.500 N 1.488 7 residues pruned to eliminate duplicates Z: 6 5.933 1.727 0.106 0.631 0.800 0.200 O 1.536 6 residues pruned to eliminate duplicates Z: 6 5.649 1.681 0.342 0.486 0.800 0.400 N 1.419 6 residues pruned to eliminate duplicates Z: 8 9.867 1.575 0.553 0.690 1.000 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 7 10.269 1.770 0.627 0.738 0.833 0.833 N 1.412 6 residues pruned to eliminate duplicates Z: 6 4.507 1.398 0.308 0.619 1.000 0.800 CB 0.985 11 residues pruned to eliminate duplicates Z: 6 2.983 1.359 0.428 0.439 1.000 0.800 CA 0.732 6 residues pruned to eliminate duplicates Z: 15 8.504 1.790 0.290 0.418 0.786 0.500 CB 1.364 16 residues pruned to eliminate duplicates Z: 6 2.116 1.298 0.493 0.286 0.600 0.200 CB 1.035 6 residues pruned to eliminate duplicates Z: 12 6.238 1.750 0.728 0.238 0.636 0.182 CB 1.324 12 residues pruned to eliminate duplicates Z: 13 9.955 1.854 0.539 0.351 0.917 0.583 CB 1.291 13 residues pruned to eliminate duplicates Z: 7 6.139 1.668 0.715 0.405 0.833 0.500 N 1.161 Z: 6 3.620 1.317 0.631 0.403 0.800 0.600 N 1.043 6 residues pruned to eliminate duplicates Z: 6 7.624 1.962 0.524 0.542 0.800 0.800 CB 1.367 4 residues pruned to eliminate duplicates Z: 7 5.180 1.345 0.574 0.537 0.833 0.500 O 1.156 6 residues pruned to eliminate duplicates Z: 6 3.578 1.539 -0.120 0.463 1.000 0.600 C 1.228 7 residues pruned to eliminate duplicates Z: 6 4.640 1.580 0.247 0.441 1.000 0.600 O 1.119 6 residues pruned to eliminate duplicates Z: 9 4.284 1.711 0.258 0.144 0.750 0.375 CB 1.456 9 residues pruned to eliminate duplicates Z: 7 4.465 1.721 0.433 0.164 0.833 0.500 O 1.336 7 residues pruned to eliminate duplicates Z: 6 11.085 2.153 0.511 0.461 1.000 0.400 N 1.586 11 residues pruned to eliminate duplicates Z: 6 6.129 1.755 0.562 0.458 0.800 0.600 O 1.305 6 residues pruned to eliminate duplicates Z: 7 8.355 2.146 0.030 0.500 1.000 0.500 CB 1.543 7 residues pruned to eliminate duplicates Z: 6 4.577 1.559 0.808 0.510 0.600 0.200 N 1.198 Z: 6 6.195 1.491 0.876 0.487 0.800 0.600 CB 1.255 5 residues pruned to eliminate duplicates Z: 10 5.796 1.734 0.589 0.289 0.667 0.556 CB 1.334 6 residues pruned to eliminate duplicates Z: 8 4.585 1.623 0.635 0.371 0.714 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 6.555 1.907 0.299 0.488 1.000 0.600 N 1.199 Z: 15 15.367 2.037 0.579 0.661 0.929 0.643 CB 1.185 15 residues pruned to eliminate duplicates Z: 17 11.410 1.976 0.382 0.568 0.875 0.625 CB 1.118 17 residues pruned to eliminate duplicates Z: 14 6.662 1.753 0.384 0.338 0.846 0.308 CB 1.074 14 residues pruned to eliminate duplicates Z: 11 13.729 2.025 0.434 0.476 1.000 0.700 CB 1.531 9 residues pruned to eliminate duplicates Z: 14 13.807 1.912 0.344 0.726 1.000 0.385 CB 1.216 14 residues pruned to eliminate duplicates Z: 15 17.122 2.086 0.449 0.671 0.929 0.571 CB 1.392 15 residues pruned to eliminate duplicates Z: 14 21.456 1.985 0.646 0.795 1.000 0.538 CB 1.406 15 residues pruned to eliminate duplicates Z: 15 16.711 1.895 0.600 0.824 0.929 0.714 CB 1.198 15 residues pruned to eliminate duplicates Z: 17 12.618 1.978 0.412 0.608 0.812 0.688 CB 1.255 17 residues pruned to eliminate duplicates Z: 16 13.311 2.035 0.286 0.649 0.867 0.733 CB 1.319 16 residues pruned to eliminate duplicates Z: 8 11.590 2.041 0.498 0.704 0.857 0.857 CB 1.388 8 residues pruned to eliminate duplicates Z: 11 14.287 2.098 0.771 0.688 0.700 0.500 N 1.462 11 residues pruned to eliminate duplicates Z: 15 14.436 2.037 0.286 0.681 0.929 0.643 CB 1.343 15 residues pruned to eliminate duplicates Z: 11 4.149 1.805 -0.115 0.423 0.900 0.200 CB 0.988 Z: 9 4.463 1.754 0.308 0.480 0.750 0.375 CB 0.937 9 residues pruned to eliminate duplicates Z: 8 6.093 1.980 0.203 0.322 0.857 0.571 O 1.371 15 residues pruned to eliminate duplicates Z: 12 8.841 1.888 0.164 0.482 0.818 0.455 N 1.511 12 residues pruned to eliminate duplicates Z: 14 9.018 1.844 0.549 0.351 0.769 0.538 CB 1.338 12 residues pruned to eliminate duplicates Z: 7 5.026 1.771 0.284 0.491 0.833 0.333 CB 1.092 7 residues pruned to eliminate duplicates Z: 9 6.725 1.798 0.343 0.580 0.875 0.500 CB 1.042 9 residues pruned to eliminate duplicates Z: 10 12.021 1.930 0.450 0.554 0.889 0.444 N 1.529 14 residues pruned to eliminate duplicates Z: 11 9.455 1.795 0.539 0.559 0.800 0.300 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 12.741 1.946 0.618 0.617 0.778 0.556 CB 1.553 10 residues pruned to eliminate duplicates Z: 11 14.196 1.874 0.282 0.809 1.000 0.800 CB 1.427 11 residues pruned to eliminate duplicates Z: 14 11.717 1.743 0.377 0.576 0.923 0.692 CB 1.363 14 residues pruned to eliminate duplicates Z: 7 4.201 1.466 0.297 0.417 1.000 0.333 CB 0.983 7 residues pruned to eliminate duplicates Z: 17 11.445 1.705 0.367 0.537 0.875 0.500 CB 1.352 17 residues pruned to eliminate duplicates Z: 6 2.598 1.552 0.406 0.445 0.600 0.400 CB 0.939 6 residues pruned to eliminate duplicates Z: 14 7.025 1.960 0.338 0.334 0.692 0.308 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 3.880 1.595 0.932 0.196 0.667 0.500 CB 1.107 7 residues pruned to eliminate duplicates Z: 13 4.635 1.922 0.359 0.181 0.583 0.250 CB 1.289 17 residues pruned to eliminate duplicates Z: 6 9.567 1.953 0.547 0.342 1.000 0.600 N 1.682 11 residues pruned to eliminate duplicates Z: 11 9.411 1.879 0.307 0.525 0.900 0.600 N 1.313 5 residues pruned to eliminate duplicates Z: 9 7.408 1.725 -0.025 0.829 1.000 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 12 9.067 1.790 0.234 0.593 0.818 0.364 CB 1.384 10 residues pruned to eliminate duplicates Z: 9 11.016 1.744 0.545 0.830 1.000 0.750 O 1.087 9 residues pruned to eliminate duplicates Z: 17 14.238 1.963 0.273 0.573 0.938 0.625 CB 1.415 19 residues pruned to eliminate duplicates Z: 9 9.025 1.818 0.072 0.834 0.875 0.750 CB 1.402 7 residues pruned to eliminate duplicates Z: 11 12.795 1.716 0.478 0.814 1.000 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 9 7.143 1.735 0.261 0.846 0.750 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 9 8.026 1.924 0.308 0.573 0.875 0.375 CB 1.201 7 residues pruned to eliminate duplicates Z: 6 4.244 1.246 0.860 0.726 0.800 0.400 CB 0.835 6 residues pruned to eliminate duplicates Z: 12 6.237 1.750 0.564 0.368 0.909 0.364 CB 0.871 19 residues pruned to eliminate duplicates Z: 7 4.714 1.793 0.250 0.443 0.833 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 10 6.229 1.930 0.293 0.482 0.667 0.333 CB 1.271 10 residues pruned to eliminate duplicates Z: 11 7.867 1.864 0.312 0.515 1.000 0.300 CB 1.002 12 residues pruned to eliminate duplicates Z: 7 6.319 1.521 0.545 0.569 1.000 0.333 CB 1.027 Z: 8 4.284 1.358 0.594 0.520 0.857 0.571 CB 0.856 8 residues pruned to eliminate duplicates Z: 6 5.344 1.634 0.623 0.633 0.800 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 7 3.144 1.417 0.163 0.546 1.000 0.500 CB 0.744 7 residues pruned to eliminate duplicates Z: 8 12.102 1.844 0.810 0.658 0.857 0.714 CB 1.381 8 residues pruned to eliminate duplicates Z: 9 10.591 1.736 0.714 0.603 0.875 0.625 N 1.304 9 residues pruned to eliminate duplicates Z: 9 13.454 1.717 0.732 0.832 1.000 0.750 CB 1.201 9 residues pruned to eliminate duplicates Z: 7 15.216 1.959 0.700 0.770 1.000 1.000 N 1.469 10 residues pruned to eliminate duplicates Z: 10 15.214 1.685 0.788 0.832 1.000 1.000 N 1.264 10 residues pruned to eliminate duplicates Z: 10 11.730 1.652 0.718 0.806 1.000 0.778 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 5.298 1.716 0.173 0.670 0.833 0.833 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 9.090 1.700 0.519 0.639 1.000 0.600 N 1.382 6 residues pruned to eliminate duplicates Z: 7 6.416 1.554 0.402 0.673 0.833 0.667 N 1.231 8 residues pruned to eliminate duplicates Z: 7 9.804 1.560 0.598 0.808 1.000 0.833 N 1.228 6 residues pruned to eliminate duplicates Z: 7 2.905 1.770 0.478 0.340 0.667 0.500 CB 0.809 7 residues pruned to eliminate duplicates Z: 10 10.464 1.965 0.415 0.385 0.889 0.333 CB 1.595 20 residues pruned to eliminate duplicates Z: 7 5.656 1.656 0.605 0.272 0.833 0.333 O 1.351 7 residues pruned to eliminate duplicates Z: 10 9.434 2.012 0.715 0.267 0.778 0.333 CB 1.526 11 residues pruned to eliminate duplicates Z: 6 4.202 1.525 0.712 0.666 1.000 0.400 N 0.617 Z: 7 10.610 1.888 0.267 0.782 1.000 0.500 N 1.412 6 residues pruned to eliminate duplicates Z: 7 8.880 1.879 0.386 0.777 0.833 0.667 CB 1.309 7 residues pruned to eliminate duplicates Z: 6 7.288 1.825 0.657 0.756 0.800 0.400 N 1.073 6 residues pruned to eliminate duplicates Z: 8 5.511 1.900 0.022 0.487 1.000 0.429 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 6.091 1.790 0.125 0.634 0.857 0.571 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 6.390 2.006 -0.056 0.625 1.000 0.667 CB 1.224 8 residues pruned to eliminate duplicates Z: 7 6.394 1.994 0.032 0.729 0.833 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 6.971 2.003 0.213 0.555 1.000 0.500 CB 1.110 8 residues pruned to eliminate duplicates Z: 7 9.746 1.942 0.627 0.688 0.833 0.333 CB 1.271 Z: 8 7.893 1.751 0.390 0.750 0.857 0.429 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 2.311 1.752 0.391 0.461 0.500 0.500 CB 0.697 9 residues pruned to eliminate duplicates Z: 8 4.017 1.939 0.361 0.433 0.714 0.286 CB 0.864 8 residues pruned to eliminate duplicates Z: 8 3.287 1.936 0.345 0.440 0.571 0.429 CB 0.889 8 residues pruned to eliminate duplicates Z: 6 7.197 1.894 0.461 0.446 0.800 0.200 CB 1.537 Z: 9 5.692 1.758 0.198 0.438 0.875 0.375 N 1.164 7 residues pruned to eliminate duplicates Z: 10 8.041 1.800 0.418 0.587 1.000 0.333 CB 0.966 8 residues pruned to eliminate duplicates Z: 19 8.862 1.645 0.612 0.566 0.944 0.278 CB 0.782 19 residues pruned to eliminate duplicates Z: 6 2.129 1.731 0.537 0.830 0.800 0.600 CB 0.336 6 residues pruned to eliminate duplicates Z: 14 6.030 1.668 0.494 0.579 0.769 0.385 CB 0.808 14 residues pruned to eliminate duplicates Z: 7 5.326 1.384 0.845 0.545 1.000 0.833 CB 0.815 8 residues pruned to eliminate duplicates Z: 10 7.627 1.636 0.675 0.730 0.889 0.333 CB 0.849 12 residues pruned to eliminate duplicates Z: 11 5.610 1.633 0.492 0.749 0.800 0.400 CB 0.729 11 residues pruned to eliminate duplicates Z: 15 4.161 1.655 0.478 0.238 0.714 0.357 CB 0.862 15 residues pruned to eliminate duplicates Z: 16 7.028 1.573 0.706 0.363 0.800 0.267 CB 0.979 11 residues pruned to eliminate duplicates Z: 7 4.648 1.274 0.633 0.687 1.000 0.667 CB 0.768 7 residues pruned to eliminate duplicates Z: 10 5.527 1.665 0.257 0.441 1.000 0.444 CB 0.936 6 residues pruned to eliminate duplicates Z: 11 9.454 1.818 0.866 0.779 0.900 0.600 CB 0.765 10 residues pruned to eliminate duplicates Z: 10 7.593 1.796 0.651 0.726 0.889 0.556 CB 0.783 10 residues pruned to eliminate duplicates Z: 7 6.700 1.905 0.659 0.648 0.833 0.500 CB 0.905 7 residues pruned to eliminate duplicates Z: 9 9.354 1.764 0.380 0.797 1.000 0.500 CB 1.048 9 residues pruned to eliminate duplicates Z: 8 8.371 1.763 0.596 0.623 0.857 0.429 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 8.521 1.731 0.714 0.838 0.875 0.500 CB 0.867 9 residues pruned to eliminate duplicates Z: 8 3.628 1.514 0.542 0.535 0.714 0.143 N 0.795 7 residues pruned to eliminate duplicates Z: 13 12.322 2.165 0.099 0.673 0.917 0.500 CB 1.390 8 residues pruned to eliminate duplicates Z: 9 13.366 2.232 0.279 0.667 0.875 0.250 CB 1.622 21 residues pruned to eliminate duplicates Z: 12 8.721 1.972 0.186 0.705 0.818 0.455 CB 1.141 12 residues pruned to eliminate duplicates Z: 10 8.973 2.078 0.239 0.681 0.667 0.444 CB 1.475 10 residues pruned to eliminate duplicates Z: 9 12.568 2.181 0.307 0.656 0.875 0.375 CB 1.541 9 residues pruned to eliminate duplicates Z: 13 13.744 1.997 0.568 0.684 0.750 0.500 CB 1.426 14 residues pruned to eliminate duplicates Z: 12 15.948 2.014 0.489 0.782 0.818 0.545 CB 1.529 12 residues pruned to eliminate duplicates Z: 12 14.638 2.055 0.412 0.728 0.818 0.545 CB 1.513 12 residues pruned to eliminate duplicates Z: 12 17.436 2.081 0.399 0.759 1.000 0.455 CB 1.435 12 residues pruned to eliminate duplicates Z: 6 4.975 1.776 0.655 0.767 0.800 0.600 CB 0.747 6 residues pruned to eliminate duplicates Z: 13 13.297 1.938 0.250 0.783 1.000 0.417 CB 1.235 12 residues pruned to eliminate duplicates Z: 10 11.477 1.769 0.822 0.658 0.889 0.556 CB 1.153 17 residues pruned to eliminate duplicates Z: 9 10.311 1.751 0.711 0.667 0.875 0.500 CB 1.192 9 residues pruned to eliminate duplicates Z: 7 4.709 1.951 0.340 0.378 0.833 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 9 11.878 1.859 0.435 0.762 1.000 0.625 CB 1.248 9 residues pruned to eliminate duplicates Z: 9 8.056 1.757 0.504 0.679 0.875 0.500 CB 1.045 9 residues pruned to eliminate duplicates Z: 11 7.831 1.747 0.516 0.589 0.900 0.400 CB 0.954 10 residues pruned to eliminate duplicates Z: 7 8.202 1.662 0.442 0.819 1.000 0.667 O 1.059 7 residues pruned to eliminate duplicates Z: 8 10.957 1.779 0.602 0.760 1.000 0.714 CB 1.153 Z: 8 12.937 1.836 0.501 0.776 1.000 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 10.469 1.732 0.538 0.764 1.000 0.625 CB 1.099 9 residues pruned to eliminate duplicates Z: 7 9.311 1.699 0.506 0.632 1.000 0.667 CA 1.313 7 residues pruned to eliminate duplicates Z: 7 11.016 1.664 0.942 0.836 1.000 0.500 N 1.042 7 residues pruned to eliminate duplicates Z: 12 7.993 1.659 0.802 0.453 0.818 0.182 CB 1.034 11 residues pruned to eliminate duplicates Z: 6 9.988 1.895 0.569 0.746 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 7 5.231 1.786 0.547 0.419 0.667 0.333 CB 1.262 Z: 6 4.233 1.706 0.316 0.398 0.800 0.600 N 1.173 6 residues pruned to eliminate duplicates Z: 13 12.339 1.929 0.545 0.409 0.917 0.417 N 1.434 28 residues pruned to eliminate duplicates Z: 8 8.869 1.616 0.535 0.755 1.000 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 7 3.030 1.690 0.149 0.500 0.667 0.500 O 0.956 7 residues pruned to eliminate duplicates Z: 8 6.752 1.738 0.421 0.486 0.857 0.571 O 1.223 8 residues pruned to eliminate duplicates Z: 7 7.049 1.809 0.555 0.475 0.833 0.500 O 1.259 7 residues pruned to eliminate duplicates Z: 8 9.274 1.768 0.479 0.770 0.857 0.857 O 1.231 8 residues pruned to eliminate duplicates Z: 7 10.304 1.793 0.423 0.701 1.000 0.500 N 1.372 6 residues pruned to eliminate duplicates Z: 7 3.786 1.602 0.218 0.528 1.000 0.667 CB 0.770 8 residues pruned to eliminate duplicates Z: 6 2.473 1.799 -0.067 0.300 1.000 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 7 2.942 1.833 0.018 0.162 1.000 0.667 CB 0.972 7 residues pruned to eliminate duplicates Z: 7 2.633 1.534 0.493 0.240 0.667 0.500 CB 0.951 Z: 12 13.507 1.763 0.770 0.650 0.818 0.455 N 1.387 15 residues pruned to eliminate duplicates Z: 10 12.317 1.883 0.492 0.709 1.000 0.667 N 1.209 10 residues pruned to eliminate duplicates Z: 12 12.205 1.996 0.432 0.498 0.909 0.455 N 1.419 12 residues pruned to eliminate duplicates Z: 14 7.811 1.797 0.561 0.452 0.769 0.308 N 1.055 14 residues pruned to eliminate duplicates Z: 13 13.282 1.931 0.448 0.542 0.917 0.500 N 1.436 13 residues pruned to eliminate duplicates Z: 11 9.342 1.877 0.467 0.525 0.800 0.700 N 1.309 10 residues pruned to eliminate duplicates Z: 11 9.743 1.834 0.338 0.672 0.800 0.300 N 1.339 11 residues pruned to eliminate duplicates Z: 12 10.169 1.932 0.406 0.597 0.818 0.545 N 1.257 12 residues pruned to eliminate duplicates Z: 10 4.385 1.806 0.265 0.362 0.778 0.556 N 0.954 10 residues pruned to eliminate duplicates Z: 7 3.867 1.617 1.149 0.324 0.667 0.167 N 0.827 Z: 7 5.474 1.532 0.895 0.658 0.833 0.500 CB 0.797 6 residues pruned to eliminate duplicates Z: 6 5.857 1.599 0.686 0.560 0.800 0.600 O 1.147 6 residues pruned to eliminate duplicates Z: 7 3.033 1.697 0.814 0.326 0.500 0.333 N 0.974 7 residues pruned to eliminate duplicates Z: 11 5.858 1.673 0.608 0.362 0.800 0.300 N 0.998 12 residues pruned to eliminate duplicates Z: 15 9.091 1.735 0.428 0.725 0.929 0.571 CB 0.862 11 residues pruned to eliminate duplicates Z: 12 11.094 1.667 0.713 0.644 1.000 0.545 CB 1.024 12 residues pruned to eliminate duplicates Z: 8 7.137 1.746 0.432 0.642 0.857 0.286 CB 1.103 8 residues pruned to eliminate duplicates Z: 11 8.509 1.690 0.580 0.597 1.000 0.400 CB 0.919 11 residues pruned to eliminate duplicates Z: 8 10.106 1.751 0.599 0.685 1.000 0.571 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 11.498 1.970 0.474 0.795 1.000 0.500 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 9.723 1.978 0.445 0.804 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 8 3.641 1.705 0.100 0.456 0.714 0.286 N 1.075 8 residues pruned to eliminate duplicates Z: 6 4.627 1.769 0.901 0.507 0.600 0.400 N 1.019 6 residues pruned to eliminate duplicates Z: 6 3.838 1.911 0.263 0.521 0.800 0.600 CB 0.871 Z: 9 6.223 1.635 0.276 0.547 0.750 0.500 N 1.342 6 residues pruned to eliminate duplicates Z: 8 7.874 1.706 0.490 0.518 0.857 0.429 N 1.342 9 residues pruned to eliminate duplicates Z: 7 4.986 1.731 -0.049 0.571 0.833 0.333 CB 1.385 7 residues pruned to eliminate duplicates Z: 11 7.755 1.621 0.337 0.507 0.900 0.400 N 1.249 8 residues pruned to eliminate duplicates Z: 7 2.126 1.243 0.393 0.532 1.000 0.333 N 0.485 Z: 12 4.887 1.356 0.588 0.564 0.818 0.364 N 0.787 17 residues pruned to eliminate duplicates Z: 6 2.211 1.448 0.048 0.697 0.800 0.800 CB 0.680 6 residues pruned to eliminate duplicates Z: 6 2.740 1.729 0.122 0.427 0.600 0.600 N 1.136 6 residues pruned to eliminate duplicates Z: 11 7.336 1.817 0.199 0.683 0.900 0.200 CB 1.000 12 residues pruned to eliminate duplicates Z: 12 9.394 1.791 0.578 0.677 0.909 0.545 CB 0.937 11 residues pruned to eliminate duplicates Z: 9 8.192 1.773 0.838 0.789 0.875 0.625 CB 0.788 9 residues pruned to eliminate duplicates Z: 10 5.048 1.763 0.317 0.512 1.000 0.444 CB 0.716 10 residues pruned to eliminate duplicates Z: 10 7.348 1.814 0.348 0.811 1.000 0.667 CB 0.764 10 residues pruned to eliminate duplicates Z: 8 5.732 1.770 0.506 0.515 0.714 0.571 CB 1.122 8 residues pruned to eliminate duplicates Z: 7 2.387 1.487 0.318 0.243 0.667 0.333 CB 1.005 7 residues pruned to eliminate duplicates Z: 8 6.218 1.875 0.654 0.607 0.714 0.429 CB 0.959 8 residues pruned to eliminate duplicates Z: 10 8.207 1.768 0.736 0.616 0.778 0.222 CB 1.027 10 residues pruned to eliminate duplicates Z: 10 6.378 1.738 0.353 0.332 0.889 0.444 CB 1.222 Z: 7 7.659 1.827 0.799 0.525 0.667 0.167 CB 1.393 9 residues pruned to eliminate duplicates Z: 11 9.282 1.875 0.283 0.517 0.900 0.400 CB 1.333 18 residues pruned to eliminate duplicates Z: 10 8.142 1.885 0.184 0.848 0.889 0.889 CB 1.014 10 residues pruned to eliminate duplicates Z: 9 4.484 1.846 -0.096 0.430 0.750 0.500 CB 1.363 9 residues pruned to eliminate duplicates Z: 14 7.638 1.714 0.216 0.645 0.769 0.308 CB 1.154 14 residues pruned to eliminate duplicates Z: 11 8.202 1.854 0.179 0.542 0.900 0.200 CB 1.265 11 residues pruned to eliminate duplicates Z: 9 6.514 1.692 0.239 0.682 0.875 0.250 CB 1.063 Z: 7 6.925 1.910 0.233 0.696 1.000 0.500 CB 1.003 19 residues pruned to eliminate duplicates Z: 16 12.596 1.884 0.453 0.694 0.867 0.400 CB 1.148 8 residues pruned to eliminate duplicates Z: 12 7.630 1.827 0.311 0.715 0.909 0.455 CB 0.870 12 residues pruned to eliminate duplicates Z: 7 7.461 1.890 0.192 0.508 1.000 0.167 CB 1.341 7 residues pruned to eliminate duplicates Z: 6 2.519 1.543 0.429 0.362 0.600 0.200 O 0.987 6 residues pruned to eliminate duplicates Z: 8 6.461 1.761 0.559 0.631 0.857 0.000 N 0.918 8 residues pruned to eliminate duplicates Z: 12 7.413 1.853 0.389 0.469 0.818 0.364 CB 1.096 9 residues pruned to eliminate duplicates Z: 6 4.928 1.807 0.386 0.400 0.800 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 8 7.434 1.940 0.220 0.423 0.857 0.143 CB 1.500 8 residues pruned to eliminate duplicates Z: 7 4.821 1.692 0.377 0.663 0.833 0.333 CB 0.872 7 residues pruned to eliminate duplicates Z: 10 7.689 1.848 0.562 0.600 0.667 0.444 CB 1.211 10 residues pruned to eliminate duplicates Z: 6 6.080 1.753 0.260 0.603 0.800 0.200 N 1.395 6 residues pruned to eliminate duplicates Z: 12 8.071 1.884 0.331 0.566 0.818 0.455 CB 1.113 12 residues pruned to eliminate duplicates Z: 8 5.187 1.953 0.173 0.617 0.571 0.429 CB 1.341 8 residues pruned to eliminate duplicates Z: 9 7.681 1.989 0.344 0.535 0.750 0.500 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 6.271 1.964 0.400 0.480 0.714 0.429 CB 1.231 8 residues pruned to eliminate duplicates Z: 12 12.109 2.242 -0.070 0.673 0.909 0.364 CB 1.641 11 residues pruned to eliminate duplicates 7 1.322 1.859 -0.386 0.304 0.667 0.500 CB 0.883 ? Z: 15 12.987 2.076 0.173 0.698 0.857 0.643 CB 1.389 15 residues pruned to eliminate duplicates Z: 13 14.258 2.329 -0.069 0.663 0.917 0.417 CB 1.780 12 residues pruned to eliminate duplicates Z: 10 9.781 2.010 0.081 0.685 0.778 0.556 CB 1.628 10 residues pruned to eliminate duplicates Z: 14 12.231 2.211 -0.053 0.598 0.923 0.385 CB 1.599 14 residues pruned to eliminate duplicates Z: 10 10.862 2.106 0.421 0.600 0.667 0.333 N 1.650 10 residues pruned to eliminate duplicates Z: 9 13.987 2.261 0.026 0.788 1.000 0.500 CB 1.655 9 residues pruned to eliminate duplicates Z: 12 13.058 2.197 0.020 0.708 0.909 0.545 CB 1.599 12 residues pruned to eliminate duplicates Z: 12 17.218 2.141 0.304 0.832 0.909 0.727 CB 1.535 12 residues pruned to eliminate duplicates Z: 11 16.234 1.963 0.546 0.804 0.800 0.500 N 1.621 11 residues pruned to eliminate duplicates Z: 14 13.874 2.136 0.039 0.709 0.923 0.615 CB 1.555 14 residues pruned to eliminate duplicates Z: 13 14.233 2.061 0.163 0.759 0.917 0.583 N 1.485 13 residues pruned to eliminate duplicates Z: 8 7.627 1.972 0.799 0.264 0.714 0.571 CB 1.488 8 residues pruned to eliminate duplicates Z: 6 5.401 1.888 0.468 0.518 0.600 0.400 CB 1.427 Z: 9 10.146 1.880 0.772 0.674 0.750 0.500 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 7.254 2.052 0.365 0.746 0.667 0.667 CB 1.273 15 residues pruned to eliminate duplicates Z: 9 7.739 1.813 0.460 0.765 0.875 0.500 CB 0.934 9 residues pruned to eliminate duplicates Z: 19 12.711 1.993 0.211 0.626 0.833 0.556 CB 1.322 15 residues pruned to eliminate duplicates Z: 18 9.520 1.804 0.258 0.662 0.824 0.529 CB 1.063 18 residues pruned to eliminate duplicates Z: 20 15.229 2.000 0.254 0.582 0.895 0.368 CB 1.440 20 residues pruned to eliminate duplicates Z: 8 5.421 1.861 0.031 0.736 0.714 0.143 CB 1.210 8 residues pruned to eliminate duplicates Z: 23 12.988 1.858 0.266 0.516 0.864 0.364 CB 1.341 23 residues pruned to eliminate duplicates Z: 6 7.036 1.805 0.004 0.736 1.000 0.400 N 1.404 6 residues pruned to eliminate duplicates Z: 22 11.428 1.843 0.133 0.602 0.905 0.524 CB 1.197 22 residues pruned to eliminate duplicates Z: 20 10.538 1.855 0.239 0.444 0.895 0.474 CB 1.246 19 residues pruned to eliminate duplicates Z: 8 10.052 1.930 0.215 0.766 0.857 0.714 CB 1.494 8 residues pruned to eliminate duplicates Z: 15 5.152 1.932 0.076 0.195 0.786 0.214 CB 1.214 15 residues pruned to eliminate duplicates Z: 19 8.699 1.912 0.325 0.328 0.722 0.333 CB 1.353 19 residues pruned to eliminate duplicates Z: 7 2.327 1.502 -0.132 0.228 0.833 0.500 O 1.200 7 residues pruned to eliminate duplicates Z: 12 13.336 1.797 0.532 0.749 0.909 0.636 N 1.286 9 residues pruned to eliminate duplicates Z: 11 14.178 1.881 0.561 0.731 0.900 0.700 CB 1.379 11 residues pruned to eliminate duplicates Z: 12 11.825 1.800 0.377 0.709 0.818 0.636 O 1.454 12 residues pruned to eliminate duplicates Z: 10 9.886 1.910 0.485 0.646 0.778 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 10 12.043 1.853 0.493 0.659 0.889 0.667 CB 1.408 10 residues pruned to eliminate duplicates Z: 10 10.111 1.866 0.603 0.601 0.889 0.778 CB 1.152 10 residues pruned to eliminate duplicates Z: 12 11.395 1.910 0.354 0.513 0.909 0.545 CB 1.442 12 residues pruned to eliminate duplicates Z: 10 10.510 1.896 0.515 0.535 0.889 0.444 N 1.326 10 residues pruned to eliminate duplicates Z: 7 6.607 1.778 0.332 0.558 0.833 0.333 N 1.293 7 residues pruned to eliminate duplicates Z: 11 15.643 1.910 0.593 0.666 1.000 0.600 CB 1.394 11 residues pruned to eliminate duplicates Z: 6 3.648 1.785 0.284 0.100 0.800 0.000 N 1.483 464 residues left after pruning, divided into chains as follows: A: 15 B: 8 C: 8 D: 7 E: 7 F: 7 G: 7 H: 17 I: 9 J: 6 K: 7 L: 6 M: 6 N: 14 O: 11 P: 23 Q: 7 R: 10 S: 7 T: 9 U: 7 V: 7 W: 18 X: 12 Y: 14 Z: 11 Z: 9 Z: 14 Z: 8 Z: 6 Z: 14 Z: 16 Z: 13 Z: 13 Z: 19 Z: 11 Z: 16 Z: 21 Z: 22 Z: 6 Z: 16 CC for partial structure against native data = 15.62 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.492, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.551, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.720 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.725 for dens.mod. cycle 5 = 0.300, Contrast = 0.580, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.577, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4325 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 921 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.484 2.175 0.199 0.829 0.889 0.889 CB 1.567 B: 11 5.359 2.026 0.078 0.536 0.700 0.200 CB 1.070 C: 14 14.107 1.880 0.374 0.817 1.000 0.692 CB 1.150 10 residues pruned to eliminate duplicates D: 7 9.326 1.849 0.257 0.637 1.000 0.667 CB 1.441 E: 9 6.610 1.467 0.620 0.658 0.750 0.625 CB 1.133 F: 7 7.795 1.519 0.681 0.651 1.000 0.500 CB 1.082 9 residues pruned to eliminate duplicates G: 8 11.151 1.995 0.802 0.391 0.857 0.571 CB 1.535 H: 10 8.085 1.942 0.107 0.468 1.000 0.556 CB 1.295 I: 9 22.457 2.242 0.611 0.833 1.000 1.000 CB 1.649 14 residues pruned to eliminate duplicates J: 8 6.544 1.665 0.256 0.637 1.000 0.571 N 1.040 8 residues pruned to eliminate duplicates K: 9 6.732 1.907 0.550 0.541 0.750 0.500 CB 1.032 L: 6 2.696 1.851 0.803 0.308 0.400 0.400 N 1.118 M: 11 10.861 2.056 0.298 0.745 0.800 0.700 CB 1.292 N: 8 6.390 1.698 0.160 0.560 0.857 0.429 CB 1.349 O: 8 10.199 1.976 0.238 0.663 0.857 0.571 N 1.580 11 residues pruned to eliminate duplicates P: 8 8.006 1.711 -0.068 0.801 1.000 1.000 O 1.460 6 residues pruned to eliminate duplicates Q: 7 10.118 2.273 0.280 0.881 1.000 0.667 CB 1.029 R: 8 8.662 1.963 0.269 0.734 0.714 0.286 CB 1.491 S: 9 2.206 1.587 0.858 0.715 0.625 0.375 CB 0.348 T: 6 13.911 2.242 0.484 0.496 1.000 0.200 N 1.876 U: 9 3.222 1.958 0.281 0.262 0.375 0.125 CB 1.589 9 residues pruned to eliminate duplicates V: 13 8.350 1.729 0.744 0.476 0.833 0.583 CB 0.983 W: 19 10.599 1.797 0.166 0.496 0.889 0.389 CB 1.346 X: 6 2.830 1.677 -0.019 0.723 1.000 0.800 CB 0.629 Y: 11 6.355 1.988 0.294 0.438 0.900 0.500 CB 0.926 Z: 10 6.280 1.958 0.263 0.556 0.667 0.667 CB 1.202 Z: 7 13.249 2.069 0.560 0.596 1.000 0.500 CB 1.529 Z: 6 8.873 1.573 1.140 0.766 0.800 0.800 O 1.164 Z: 10 5.807 1.710 0.571 0.650 0.778 0.444 CB 0.805 Z: 6 3.409 1.737 0.244 0.293 0.600 0.600 N 1.483 Z: 11 6.097 2.214 -0.138 0.407 0.800 0.400 CB 1.393 12 residues pruned to eliminate duplicates Z: 8 7.770 1.892 0.199 0.584 0.857 0.429 CB 1.394 6 1.864 1.498 0.071 0.296 0.600 0.200 CB 1.089 ? Z: 6 11.302 2.305 0.595 0.877 1.000 1.000 CB 0.999 7 residues pruned to eliminate duplicates Z: 8 6.437 1.767 0.403 0.541 0.714 0.571 CB 1.321 Z: 6 3.657 1.221 0.538 0.643 0.800 0.800 O 0.953 Z: 7 2.926 1.618 0.059 0.266 0.833 0.333 CB 1.091 Z: 9 6.168 2.103 0.347 0.590 0.625 0.375 CB 1.130 9 residues pruned to eliminate duplicates Z: 6 3.634 1.870 0.218 0.544 0.800 0.800 CB 0.854 Z: 6 4.322 1.931 0.146 0.443 0.800 0.600 CB 1.158 Z: 12 9.405 1.456 0.509 0.732 0.909 0.636 CB 1.152 Z: 11 6.861 1.951 0.387 0.582 0.800 0.600 CB 0.926 10 residues pruned to eliminate duplicates Z: 12 8.068 1.623 0.458 0.498 0.909 0.727 CB 1.133 Z: 7 3.232 1.085 0.760 0.782 1.000 0.833 CB 0.539 Z: 11 8.576 1.719 0.546 0.390 0.800 0.300 CB 1.433 Z: 17 3.927 1.526 0.248 0.335 0.750 0.375 CB 0.823 24 residues pruned to eliminate duplicates Z: 7 4.115 1.517 0.672 0.348 0.667 0.500 N 1.171 5 residues pruned to eliminate duplicates Z: 15 11.234 1.874 0.423 0.455 0.857 0.357 CB 1.376 Z: 6 2.388 1.656 0.431 0.381 0.800 0.400 CB 0.639 Z: 11 5.531 1.766 0.191 0.473 0.900 0.100 CB 0.950 Z: 6 2.943 1.716 0.102 0.743 0.600 0.600 CB 0.933 Z: 10 5.772 1.869 0.429 0.454 0.556 0.444 CB 1.360 Z: 7 5.278 1.736 0.136 0.439 0.833 0.333 CB 1.396 Z: 7 6.960 1.707 0.385 0.424 1.000 0.500 N 1.301 Z: 14 4.342 1.799 0.276 0.308 0.615 0.462 CB 1.055 10 residues pruned to eliminate duplicates Z: 7 5.933 1.817 0.154 0.610 0.833 0.667 CB 1.249 6 residues pruned to eliminate duplicates Z: 9 6.172 1.647 0.019 0.692 0.875 0.625 CB 1.247 Z: 7 8.085 1.968 0.384 0.494 1.000 0.500 CB 1.219 7 residues pruned to eliminate duplicates 6 1.902 1.615 0.053 0.617 1.000 0.600 CB 0.448 ? Z: 6 2.346 1.505 0.352 0.297 0.600 0.400 CB 1.079 Z: 7 8.833 1.696 0.535 0.825 0.833 0.667 CB 1.255 Z: 7 3.604 1.890 0.088 0.374 0.667 0.500 N 1.228 Z: 9 9.353 1.925 0.325 0.382 0.875 0.500 N 1.680 11 residues pruned to eliminate duplicates Z: 7 5.004 1.305 0.181 0.873 1.000 0.833 N 0.965 Z: 9 4.646 1.943 -0.135 0.498 1.000 0.625 CB 0.979 10 residues pruned to eliminate duplicates Z: 16 6.591 1.766 -0.006 0.438 0.867 0.467 CB 1.192 15 residues pruned to eliminate duplicates Z: 10 6.133 1.722 -0.061 0.565 1.000 0.333 CB 1.186 6 residues pruned to eliminate duplicates Z: 7 3.033 1.616 0.237 0.421 0.500 0.333 CB 1.344 Z: 6 2.044 1.370 0.490 0.282 0.600 0.600 N 0.954 Z: 6 9.268 1.836 0.626 0.717 0.800 0.600 CB 1.427 6 residues pruned to eliminate duplicates Z: 10 6.875 1.656 0.052 0.872 1.000 0.889 CB 0.959 Z: 8 3.754 1.630 0.300 0.695 0.857 0.429 CB 0.654 Z: 7 3.924 1.715 0.610 0.315 0.667 0.500 CB 1.067 Z: 9 4.722 1.930 0.382 0.794 0.750 0.250 CB 0.645 Z: 6 2.827 1.592 0.005 0.782 0.800 0.200 O 0.770 7 residues pruned to eliminate duplicates Z: 8 9.193 1.681 0.336 0.750 1.000 0.714 CB 1.237 8 residues pruned to eliminate duplicates Z: 11 6.958 1.558 0.730 0.228 0.900 0.600 CB 1.247 Z: 11 8.852 1.534 0.621 0.644 0.900 0.300 CB 1.093 Z: 9 3.714 1.303 0.458 0.738 0.875 0.625 CB 0.638 Z: 11 7.163 1.935 0.286 0.510 1.000 0.400 CB 0.902 11 residues pruned to eliminate duplicates 6 1.006 1.444 0.154 0.298 0.400 0.400 O 0.846 ? Z: 10 6.680 1.757 0.519 0.743 0.889 0.667 CB 0.755 7 residues pruned to eliminate duplicates Z: 10 2.584 1.384 0.403 0.317 0.556 0.222 CB 0.978 Z: 8 6.946 1.768 0.381 0.420 0.857 0.571 CB 1.363 Z: 6 2.199 1.002 0.789 0.473 0.800 0.400 O 0.705 Z: 7 3.185 1.876 -0.260 0.810 1.000 0.500 CB 0.715 Z: 12 7.754 1.910 0.351 0.308 0.909 0.727 CB 1.233 13 residues pruned to eliminate duplicates Z: 6 5.605 1.765 -0.008 0.730 1.000 0.800 CB 1.165 Z: 9 6.133 1.814 0.133 0.506 0.875 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 8 6.114 1.734 0.408 0.713 0.857 0.714 CB 0.910 Z: 7 12.349 1.785 0.562 0.737 1.000 1.000 N 1.461 7 residues pruned to eliminate duplicates Z: 6 3.015 1.239 0.614 0.670 0.600 0.600 CB 0.961 Z: 6 2.363 1.491 0.047 0.573 1.000 0.600 CB 0.631 6 residues pruned to eliminate duplicates Z: 15 9.871 1.727 0.333 0.595 0.929 0.571 CB 1.128 Z: 7 2.256 1.382 0.822 0.385 0.667 0.333 CB 0.621 Z: 6 4.445 1.554 0.229 0.569 1.000 0.400 CB 0.973 Z: 6 2.868 1.617 0.181 0.364 0.600 0.400 CB 1.296 Z: 6 7.333 1.569 0.723 0.752 1.000 0.600 CB 0.969 Z: 12 6.105 1.816 0.497 0.328 0.818 0.545 CB 1.000 11 residues pruned to eliminate duplicates Z: 11 9.815 1.958 0.353 0.707 0.800 0.700 CB 1.214 Z: 11 9.274 1.899 0.271 0.613 0.900 0.600 CB 1.213 9 residues pruned to eliminate duplicates Z: 7 3.666 1.634 0.170 0.483 0.833 0.500 CB 0.955 8 1.914 1.732 -0.303 0.314 0.714 0.429 CB 1.030 ? Z: 13 5.655 1.705 0.127 0.425 0.917 0.417 CB 1.002 11 residues pruned to eliminate duplicates Z: 9 4.720 1.487 0.369 0.465 0.875 0.625 N 0.971 Z: 18 5.016 1.597 0.483 0.178 0.706 0.176 CB 1.073 18 residues pruned to eliminate duplicates Z: 6 5.837 1.599 0.535 0.737 1.000 0.800 CB 0.859 Z: 12 4.850 1.451 0.284 0.390 0.818 0.455 O 1.078 8 residues pruned to eliminate duplicates Z: 7 4.531 1.577 0.545 0.705 0.667 0.667 N 0.945 Z: 7 3.642 1.596 0.450 0.233 0.667 0.500 O 1.315 Z: 8 8.832 1.844 0.320 0.852 0.857 0.714 CB 1.184 Z: 9 6.530 1.617 0.180 0.419 1.000 0.500 CB 1.316 6 residues pruned to eliminate duplicates Z: 11 6.996 1.770 0.322 0.408 0.800 0.500 CB 1.302 10 residues pruned to eliminate duplicates Z: 6 7.370 1.884 0.581 0.453 0.800 0.400 O 1.451 9 residues pruned to eliminate duplicates Z: 13 8.467 1.692 0.371 0.591 0.750 0.500 CB 1.289 Z: 13 4.915 1.485 0.693 0.256 0.667 0.333 CB 1.120 Z: 6 3.878 1.836 -0.134 0.521 0.800 0.400 CB 1.335 Z: 9 7.884 1.847 0.212 0.813 1.000 0.875 CB 0.949 9 residues pruned to eliminate duplicates Z: 8 5.593 1.798 -0.187 0.758 1.000 0.857 CB 1.150 5 residues pruned to eliminate duplicates Z: 6 4.841 1.968 0.284 0.393 0.800 0.600 CB 1.199 7 residues pruned to eliminate duplicates Z: 15 12.748 1.772 0.484 0.570 0.929 0.571 CB 1.304 15 residues pruned to eliminate duplicates Z: 8 4.313 1.543 0.856 0.198 0.714 0.143 N 1.143 Z: 7 6.034 1.799 0.142 0.818 0.833 0.833 CB 1.092 Z: 6 2.291 1.469 0.228 0.475 0.600 0.400 CB 0.970 Z: 10 6.313 1.861 0.723 0.386 0.778 0.333 N 0.953 10 residues pruned to eliminate duplicates Z: 6 2.891 1.371 0.764 0.291 0.800 0.600 O 0.845 Z: 6 4.949 1.640 0.422 0.407 0.800 0.600 CB 1.308 Z: 6 4.020 1.380 0.542 0.414 0.800 0.400 CB 1.155 Z: 9 5.456 1.611 0.619 0.250 0.750 0.500 CA 1.314 Z: 9 4.140 1.650 0.378 0.392 0.625 0.500 N 1.155 Z: 6 3.047 1.422 0.280 0.461 0.800 0.600 CB 0.973 Z: 6 2.815 1.530 0.369 0.285 0.800 0.400 CB 0.957 Z: 7 2.963 1.401 0.363 0.316 0.833 0.167 CB 0.932 Z: 6 5.711 1.446 0.929 0.488 1.000 0.800 CB 0.927 Z: 6 7.211 1.597 0.373 0.680 1.000 1.000 N 1.246 Z: 10 3.662 1.508 0.134 0.236 0.889 0.556 CB 1.091 8 residues pruned to eliminate duplicates Z: 7 2.868 1.484 0.446 0.360 0.667 0.667 N 0.951 Z: 8 2.363 1.206 1.075 0.210 0.714 0.286 O 0.704 Z: 6 2.608 1.646 0.214 0.289 0.600 0.400 N 1.234 Z: 9 3.110 1.556 0.319 0.279 0.750 0.625 N 0.917 Z: 7 5.669 1.157 0.584 0.767 1.000 0.833 N 0.997 Z: 9 4.145 1.610 0.152 0.372 0.750 0.500 CB 1.208 Z: 7 10.505 2.020 0.661 0.551 0.833 0.333 CB 1.459 Z: 15 7.197 1.757 0.525 0.372 0.786 0.500 CB 1.047 16 residues pruned to eliminate duplicates Z: 11 7.819 1.832 0.365 0.755 0.800 0.500 CB 0.985 14 residues pruned to eliminate duplicates Z: 7 2.789 1.266 0.495 0.526 0.667 0.500 O 0.879 Z: 11 8.122 2.104 0.285 0.719 0.800 0.400 CB 0.974 11 residues pruned to eliminate duplicates Z: 6 5.713 2.041 0.099 0.643 1.000 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 8 2.168 1.620 0.235 0.441 0.714 0.571 CB 0.609 Z: 7 3.053 1.549 0.502 0.410 0.833 0.500 CB 0.707 Z: 7 2.353 1.519 0.209 0.344 0.500 0.500 CB 1.240 Z: 8 7.983 1.508 0.480 0.796 1.000 1.000 O 1.044 7 residues pruned to eliminate duplicates Z: 11 5.143 1.655 -0.072 0.498 1.000 0.500 N 1.061 6 1.205 1.189 0.252 0.238 0.600 0.600 CB 0.818 ? Z: 6 2.783 1.802 -0.014 0.688 0.600 0.600 CB 0.983 6 residues pruned to eliminate duplicates Z: 7 6.704 1.482 0.733 0.758 0.833 0.333 CB 1.017 Z: 8 2.813 1.318 0.559 0.240 0.714 0.429 N 0.979 Z: 8 7.607 1.679 0.351 0.776 0.857 0.286 CB 1.159 8 residues pruned to eliminate duplicates Z: 11 5.221 1.946 0.139 0.256 0.900 0.100 CB 1.094 11 residues pruned to eliminate duplicates Z: 8 4.465 1.563 0.345 0.766 0.857 0.571 CB 0.740 Z: 17 9.391 1.644 0.695 0.401 0.812 0.562 CB 1.150 17 residues pruned to eliminate duplicates Z: 6 2.031 1.676 -0.117 0.547 0.800 0.400 CB 0.732 Z: 8 3.013 1.669 0.756 0.255 0.429 0.429 CB 1.201 Z: 8 5.678 1.373 0.674 0.513 1.000 0.429 CB 0.922 Z: 6 4.491 1.388 0.398 0.643 1.000 0.800 CB 0.906 10 residues pruned to eliminate duplicates Z: 10 3.629 1.439 0.356 0.352 1.000 0.556 CB 0.728 Z: 13 6.689 1.672 0.228 0.487 0.917 0.583 CB 1.039 13 residues pruned to eliminate duplicates Z: 6 5.864 1.595 0.729 0.570 0.600 0.600 O 1.481 Z: 14 6.069 1.860 0.185 0.406 0.769 0.538 CB 1.095 14 residues pruned to eliminate duplicates Z: 6 4.393 1.839 -0.182 0.760 1.000 0.600 CB 1.037 Z: 9 2.296 1.650 0.628 0.266 0.500 0.375 N 0.789 6 1.114 1.326 0.372 0.365 0.400 0.400 CB 0.792 ? Z: 8 4.789 2.178 0.528 0.469 0.857 0.429 CB 0.655 7 residues pruned to eliminate duplicates Z: 6 4.237 1.848 0.733 0.502 0.600 0.600 CB 0.985 6 1.682 1.186 0.148 0.700 1.000 0.800 CB 0.460 ? Z: 6 3.853 1.221 0.913 0.409 1.000 0.400 N 0.811 Z: 9 7.729 1.754 0.520 0.667 1.000 0.625 CB 0.878 Z: 8 2.991 1.470 0.409 0.465 0.571 0.571 CB 0.990 6 0.928 1.636 -0.307 0.144 0.600 0.200 CB 0.946 ? Z: 8 6.609 1.651 0.384 0.594 0.857 0.571 CB 1.167 Z: 12 5.652 1.647 0.189 0.509 0.909 0.455 CB 0.949 12 residues pruned to eliminate duplicates Z: 6 5.312 2.111 0.295 0.452 0.800 0.400 CB 1.141 Z: 6 7.599 1.327 1.013 0.810 1.000 0.600 O 0.971 6 residues pruned to eliminate duplicates Z: 9 8.416 2.178 0.734 0.336 0.625 0.125 CB 1.507 9 residues pruned to eliminate duplicates Z: 8 8.566 1.677 0.734 0.651 0.857 0.571 CB 1.129 Z: 7 3.720 1.172 0.419 0.568 1.000 0.667 N 0.855 Z: 8 15.406 1.853 1.042 0.856 0.857 0.857 CB 1.324 Z: 6 3.054 1.516 0.348 0.312 0.600 0.400 C 1.372 Z: 8 4.447 1.567 0.329 0.696 0.714 0.571 CB 0.945 8 residues pruned to eliminate duplicates Z: 7 2.977 1.541 1.009 0.249 0.500 0.500 CB 1.049 Z: 7 4.722 1.862 -0.015 0.309 0.833 0.500 CB 1.559 Z: 11 8.221 1.900 0.394 0.852 0.900 0.700 CB 0.807 11 residues pruned to eliminate duplicates 6 1.844 1.072 0.648 0.458 0.800 0.600 O 0.609 ? Z: 7 3.329 1.289 0.919 0.329 0.833 0.667 CB 0.796 Z: 10 3.528 1.372 0.982 0.359 0.667 0.444 CB 0.755 Z: 9 2.645 1.511 0.577 0.178 0.625 0.500 CB 0.926 Z: 6 3.459 1.556 0.125 0.501 1.000 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 6 4.878 1.474 0.574 0.516 0.800 0.600 N 1.157 Z: 7 3.733 1.517 0.654 0.356 0.833 0.500 CB 0.851 Z: 7 5.014 1.553 0.178 0.380 1.000 0.500 CB 1.271 Z: 7 4.195 1.461 0.982 0.377 0.667 0.500 CB 1.012 Z: 7 7.275 1.679 0.305 0.504 1.000 0.833 CB 1.350 Z: 6 5.021 1.372 0.482 0.407 1.000 0.600 N 1.217 Z: 6 8.744 1.747 0.625 0.795 1.000 0.800 N 1.064 8 1.228 1.389 0.143 0.234 0.571 0.429 CB 0.697 ? Z: 9 4.950 1.659 0.583 0.325 0.625 0.125 CA 1.292 9 residues pruned to eliminate duplicates 6 1.924 1.591 0.403 0.445 0.800 0.600 CB 0.510 ? Z: 7 2.865 1.440 0.428 0.407 0.667 0.500 CB 0.941 Z: 7 2.280 1.532 0.102 0.288 0.833 0.500 CB 0.840 Z: 7 7.533 1.888 0.056 0.629 1.000 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 6 2.728 1.598 0.738 0.297 0.600 0.600 O 0.919 Z: 6 5.845 1.514 0.346 0.872 1.000 1.000 N 0.935 Z: 16 6.973 1.804 0.164 0.359 0.800 0.400 N 1.247 27 residues pruned to eliminate duplicates Z: 6 2.593 1.090 0.574 0.483 1.000 0.600 N 0.687 Z: 7 5.602 1.665 0.518 0.503 0.833 0.667 CB 1.083 9 residues pruned to eliminate duplicates Z: 7 2.778 1.684 -0.152 0.299 0.833 0.500 CB 1.192 Z: 17 7.468 1.572 0.292 0.452 0.812 0.500 CB 1.188 17 residues pruned to eliminate duplicates Z: 18 7.065 1.658 0.285 0.382 0.706 0.471 CB 1.292 18 residues pruned to eliminate duplicates 6 1.846 1.388 0.487 0.450 0.600 0.400 CB 0.702 ? Z: 6 2.376 1.135 0.813 0.726 0.800 0.400 CB 0.527 Using tripeptides from previous cycle as seeds Z: 6 3.249 1.487 0.206 0.502 0.800 0.800 CB 1.011 5 residues pruned to eliminate duplicates Z: 6 4.358 1.289 1.042 0.620 1.000 0.400 N 0.661 Z: 8 5.448 1.453 0.498 0.509 0.857 0.429 O 1.094 Z: 6 4.947 1.603 0.653 0.354 0.800 0.600 N 1.222 6 1.804 1.551 0.210 0.380 0.800 0.600 CB 0.611 ? Z: 6 6.709 1.510 0.241 0.736 1.000 0.600 CB 1.296 Z: 6 7.474 1.526 0.660 0.592 1.000 0.200 O 1.208 6 residues pruned to eliminate duplicates Z: 9 6.496 1.408 0.735 0.503 0.875 0.500 N 1.071 Z: 6 6.563 1.664 0.524 0.490 0.800 0.600 O 1.462 Z: 6 4.378 1.500 0.276 0.466 1.000 0.400 O 1.059 6 residues pruned to eliminate duplicates Z: 9 4.405 1.363 0.198 0.420 0.875 0.625 O 1.184 9 residues pruned to eliminate duplicates Z: 6 3.350 1.946 0.087 0.309 0.800 0.400 CB 1.094 Z: 6 4.107 1.226 0.651 0.458 1.000 0.400 N 0.948 Z: 6 3.301 1.084 0.626 0.593 1.000 0.800 CB 0.766 3 residues pruned to eliminate duplicates Z: 6 4.628 1.574 0.407 0.575 0.800 0.400 O 1.087 Z: 15 15.733 1.817 0.565 0.800 0.929 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 10 10.251 2.040 0.464 0.639 0.889 0.444 CB 1.130 7 residues pruned to eliminate duplicates Z: 13 19.541 2.078 0.713 0.815 1.000 0.667 CB 1.205 18 residues pruned to eliminate duplicates Z: 13 8.466 1.936 0.285 0.662 0.833 0.583 CB 1.014 13 residues pruned to eliminate duplicates Z: 12 11.761 2.089 0.311 0.653 0.818 0.545 CB 1.373 12 residues pruned to eliminate duplicates Z: 13 16.730 2.041 0.615 0.571 0.833 0.667 CB 1.641 13 residues pruned to eliminate duplicates Z: 11 17.117 2.258 0.556 0.629 0.900 0.500 CB 1.517 11 residues pruned to eliminate duplicates Z: 12 14.419 2.115 0.581 0.655 0.818 0.545 CB 1.376 12 residues pruned to eliminate duplicates Z: 12 17.704 2.186 0.488 0.699 0.909 0.545 CB 1.506 12 residues pruned to eliminate duplicates Z: 12 18.710 2.049 0.509 0.631 1.000 0.818 CB 1.613 12 residues pruned to eliminate duplicates Z: 11 6.936 1.852 0.667 0.618 0.600 0.400 CB 1.060 11 residues pruned to eliminate duplicates Z: 8 7.279 1.724 0.640 0.549 0.714 0.286 CB 1.298 8 residues pruned to eliminate duplicates Z: 15 10.889 1.620 0.484 0.628 0.929 0.429 CB 1.156 15 residues pruned to eliminate duplicates Z: 10 10.815 1.743 0.407 0.705 0.889 0.444 CB 1.373 10 residues pruned to eliminate duplicates Z: 16 9.692 1.662 0.375 0.433 0.933 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 11 16.491 1.840 0.718 0.687 1.000 0.600 CB 1.390 12 residues pruned to eliminate duplicates Z: 6 3.764 1.308 0.441 0.418 1.000 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 7 4.170 1.815 0.320 0.281 0.667 0.333 CB 1.364 7 residues pruned to eliminate duplicates Z: 10 3.705 1.765 0.459 0.260 0.556 0.333 N 1.135 Z: 6 3.609 1.644 1.105 0.176 0.600 0.200 CB 1.150 Z: 11 10.404 1.762 0.274 0.707 1.000 0.900 O 1.215 11 residues pruned to eliminate duplicates Z: 17 7.034 1.833 0.303 0.358 0.750 0.438 CB 1.143 24 residues pruned to eliminate duplicates Z: 7 5.557 1.714 0.049 0.833 1.000 0.833 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 6.313 1.695 0.233 0.776 1.000 0.600 O 1.059 6 residues pruned to eliminate duplicates Z: 7 4.576 1.628 0.014 0.722 0.833 0.333 CB 1.111 6 residues pruned to eliminate duplicates Z: 9 7.710 1.662 0.305 0.870 1.000 0.750 CB 0.917 7 residues pruned to eliminate duplicates Z: 10 10.464 1.649 0.230 0.909 1.000 0.889 O 1.220 10 residues pruned to eliminate duplicates Z: 7 7.171 1.678 0.192 0.753 1.000 0.500 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 6.581 1.781 0.078 0.740 1.000 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 6.855 1.747 0.491 0.730 0.800 0.600 O 1.196 6 residues pruned to eliminate duplicates Z: 6 4.421 1.484 0.814 0.525 0.800 0.200 O 0.896 Z: 9 11.222 1.660 0.722 0.808 0.875 0.750 CB 1.212 8 residues pruned to eliminate duplicates Z: 10 10.536 1.642 0.729 0.780 0.889 0.667 N 1.087 10 residues pruned to eliminate duplicates Z: 9 9.270 1.665 0.601 0.777 0.875 0.750 N 1.101 9 residues pruned to eliminate duplicates Z: 8 8.207 1.717 0.401 0.777 0.857 0.857 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 9.950 1.718 0.492 0.752 1.000 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 7.433 1.604 0.494 0.693 0.875 0.625 CB 1.051 9 residues pruned to eliminate duplicates Z: 11 6.431 1.509 0.466 0.666 0.900 0.700 CB 0.876 11 residues pruned to eliminate duplicates Z: 10 5.414 1.568 0.162 0.420 0.889 0.111 CB 1.210 7 residues pruned to eliminate duplicates Z: 6 12.125 1.873 0.622 0.690 1.000 1.000 CA 1.500 10 residues pruned to eliminate duplicates Z: 6 4.891 1.439 0.620 0.470 0.800 0.400 N 1.209 5 residues pruned to eliminate duplicates Z: 7 8.147 1.740 0.575 0.725 0.833 0.667 CA 1.189 7 residues pruned to eliminate duplicates Z: 6 11.604 1.862 0.359 0.742 1.000 0.600 O 1.651 6 residues pruned to eliminate duplicates Z: 9 9.915 1.996 0.613 0.338 0.750 0.250 N 1.733 10 residues pruned to eliminate duplicates Z: 6 6.028 1.723 0.609 0.218 1.000 0.400 N 1.353 6 residues pruned to eliminate duplicates Z: 9 8.113 1.792 0.431 0.440 0.875 0.375 CB 1.359 9 residues pruned to eliminate duplicates Z: 9 8.078 1.935 0.246 0.440 0.875 0.375 CB 1.440 8 residues pruned to eliminate duplicates Z: 6 6.722 1.526 0.412 0.712 1.000 0.600 N 1.152 Z: 7 11.908 1.782 0.428 0.827 1.000 0.333 CB 1.439 6 residues pruned to eliminate duplicates Z: 7 11.678 1.814 0.463 0.800 1.000 0.500 N 1.381 7 residues pruned to eliminate duplicates Z: 6 8.032 1.775 0.660 0.732 0.800 0.400 N 1.237 6 residues pruned to eliminate duplicates Z: 7 9.005 2.145 0.413 0.663 0.833 0.500 CB 1.251 6 residues pruned to eliminate duplicates Z: 8 10.224 1.846 0.279 0.804 1.000 0.429 N 1.254 8 residues pruned to eliminate duplicates Z: 8 10.067 1.833 0.463 0.778 1.000 0.429 N 1.111 8 residues pruned to eliminate duplicates Z: 6 6.773 2.148 0.607 0.673 0.600 0.000 CB 1.247 6 residues pruned to eliminate duplicates Z: 7 8.986 2.098 0.565 0.662 1.000 0.333 CB 0.962 7 residues pruned to eliminate duplicates Z: 10 4.896 1.626 0.210 0.324 0.778 0.222 CB 1.294 Z: 6 5.071 1.721 0.667 0.403 1.000 0.200 CB 0.876 7 residues pruned to eliminate duplicates Z: 8 6.472 1.767 0.366 0.482 1.000 0.286 O 1.031 8 residues pruned to eliminate duplicates Z: 8 2.598 1.365 0.289 0.483 0.714 0.429 CB 0.794 Z: 6 3.771 1.355 0.679 0.496 0.800 0.200 CB 0.930 6 residues pruned to eliminate duplicates Z: 8 7.269 1.303 0.718 0.675 1.000 0.714 CB 1.045 8 residues pruned to eliminate duplicates Z: 7 5.010 1.802 0.547 0.800 0.833 0.833 CB 0.677 Z: 6 4.038 1.731 0.720 0.707 0.800 0.600 CB 0.628 6 residues pruned to eliminate duplicates Z: 7 4.478 1.774 0.744 0.645 0.833 0.333 CB 0.619 Z: 10 6.168 1.657 0.711 0.828 0.889 0.667 CB 0.614 13 residues pruned to eliminate duplicates Z: 10 5.418 1.706 0.815 0.661 0.778 0.778 CB 0.646 10 residues pruned to eliminate duplicates Z: 6 4.719 1.827 0.393 0.681 0.600 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 9 7.916 1.789 0.742 0.813 0.875 0.375 CB 0.782 11 residues pruned to eliminate duplicates Z: 7 13.475 2.327 0.200 0.660 1.000 0.500 CB 1.698 Z: 8 13.280 2.104 0.296 0.675 1.000 0.429 CB 1.566 Z: 12 10.796 2.035 0.064 0.773 0.909 0.727 CB 1.299 18 residues pruned to eliminate duplicates Z: 14 12.807 2.010 0.323 0.666 0.923 0.385 CB 1.240 13 residues pruned to eliminate duplicates Z: 13 15.059 2.154 0.410 0.719 0.833 0.500 CB 1.409 13 residues pruned to eliminate duplicates Z: 12 20.130 2.098 0.527 0.790 1.000 0.636 CB 1.469 14 residues pruned to eliminate duplicates Z: 10 12.116 2.063 0.281 0.800 0.889 0.444 CB 1.322 10 residues pruned to eliminate duplicates Z: 10 11.257 2.025 0.768 0.352 0.778 0.556 N 1.581 10 residues pruned to eliminate duplicates Z: 11 16.671 2.055 0.849 0.672 0.900 0.500 CB 1.316 11 residues pruned to eliminate duplicates Z: 12 13.169 2.029 0.363 0.830 0.909 0.455 CB 1.188 12 residues pruned to eliminate duplicates Z: 12 7.259 1.879 0.792 0.515 0.545 0.273 CB 1.174 12 residues pruned to eliminate duplicates Z: 10 5.639 1.760 0.417 0.375 0.778 0.222 N 1.107 Z: 9 8.595 1.830 0.664 0.725 0.875 0.625 CB 0.931 15 residues pruned to eliminate duplicates Z: 7 10.280 1.838 0.574 0.630 1.000 0.833 CB 1.284 7 residues pruned to eliminate duplicates Z: 10 10.821 1.770 0.743 0.685 0.778 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 11 6.647 1.827 0.391 0.482 0.700 0.400 CB 1.203 11 residues pruned to eliminate duplicates Z: 9 7.587 1.854 0.527 0.644 0.750 0.500 CB 1.104 9 residues pruned to eliminate duplicates Z: 11 8.334 1.865 0.476 0.502 0.800 0.600 CB 1.195 10 residues pruned to eliminate duplicates Z: 9 9.581 1.712 0.477 0.755 1.000 0.500 N 1.067 8 residues pruned to eliminate duplicates Z: 6 9.698 1.847 0.281 0.809 1.000 0.800 CB 1.401 6 residues pruned to eliminate duplicates Z: 7 9.975 1.852 0.349 0.650 1.000 0.333 CB 1.418 8 residues pruned to eliminate duplicates Z: 8 8.124 1.707 0.558 0.771 0.857 0.429 CB 1.060 7 residues pruned to eliminate duplicates Z: 7 4.191 1.433 0.564 0.672 0.833 0.333 N 0.782 7 residues pruned to eliminate duplicates Z: 8 6.728 1.753 0.566 0.659 0.714 0.286 CB 1.119 7 residues pruned to eliminate duplicates Z: 6 4.001 1.486 0.383 0.451 0.800 0.400 CA 1.145 6 residues pruned to eliminate duplicates Z: 15 11.121 1.878 0.501 0.430 0.857 0.500 N 1.323 15 residues pruned to eliminate duplicates Z: 7 5.144 1.501 0.987 0.469 0.667 0.167 N 1.090 7 residues pruned to eliminate duplicates Z: 15 10.063 1.876 0.438 0.375 0.857 0.500 CB 1.329 15 residues pruned to eliminate duplicates Z: 16 9.587 1.828 0.542 0.374 0.800 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 16 10.273 1.817 0.390 0.406 0.933 0.533 CB 1.242 15 residues pruned to eliminate duplicates Z: 6 7.087 1.371 0.645 0.865 1.000 1.000 O 1.030 Z: 7 7.365 1.509 0.447 0.863 1.000 1.000 O 1.011 6 residues pruned to eliminate duplicates Z: 7 6.119 1.535 0.366 0.725 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 6 3.813 1.548 0.151 0.632 0.800 0.600 O 1.057 6 residues pruned to eliminate duplicates Z: 7 3.608 1.572 -0.097 0.643 0.833 0.500 N 1.089 4 residues pruned to eliminate duplicates Z: 7 2.663 1.585 -0.023 0.467 1.000 0.667 CB 0.726 8 residues pruned to eliminate duplicates Z: 6 3.626 1.718 0.316 0.463 1.000 0.800 CB 0.745 6 residues pruned to eliminate duplicates Z: 7 2.456 1.673 0.193 0.217 1.000 0.667 CB 0.701 7 residues pruned to eliminate duplicates Z: 8 4.035 1.488 0.397 0.383 0.857 0.286 CB 0.969 10 residues pruned to eliminate duplicates Z: 11 7.645 1.814 0.295 0.625 0.800 0.400 CB 1.143 10 residues pruned to eliminate duplicates Z: 12 11.373 1.984 0.635 0.567 0.727 0.455 CB 1.363 11 residues pruned to eliminate duplicates Z: 6 6.571 1.837 0.559 0.428 0.800 0.200 CB 1.382 8 residues pruned to eliminate duplicates Z: 10 8.840 1.803 0.613 0.678 0.778 0.222 CB 1.105 10 residues pruned to eliminate duplicates Z: 13 9.621 1.944 0.366 0.473 0.833 0.333 CB 1.290 13 residues pruned to eliminate duplicates Z: 13 10.838 1.944 0.372 0.467 0.917 0.417 CB 1.324 13 residues pruned to eliminate duplicates Z: 11 11.463 2.053 0.284 0.633 0.900 0.700 CB 1.349 11 residues pruned to eliminate duplicates Z: 7 12.785 1.856 0.633 0.793 1.000 0.667 N 1.332 7 residues pruned to eliminate duplicates Z: 8 9.727 1.872 0.561 0.516 0.857 0.571 N 1.445 8 residues pruned to eliminate duplicates Z: 8 5.023 2.017 0.167 0.492 0.714 0.286 N 1.138 8 residues pruned to eliminate duplicates Z: 8 2.061 1.588 0.313 0.212 0.714 0.286 CB 0.734 Z: 7 4.502 1.499 0.387 0.669 0.833 0.500 CB 0.907 11 residues pruned to eliminate duplicates Z: 6 7.889 1.750 0.722 0.669 0.800 0.600 N 1.251 6 residues pruned to eliminate duplicates Z: 6 7.496 1.721 0.945 0.797 0.600 0.600 O 1.287 10 residues pruned to eliminate duplicates Z: 13 10.094 1.676 0.435 0.601 1.000 0.250 CB 1.100 20 residues pruned to eliminate duplicates Z: 10 6.394 1.660 0.387 0.539 0.778 0.222 CB 1.144 9 residues pruned to eliminate duplicates Z: 8 3.229 1.756 0.291 0.761 1.000 0.571 CB 0.427 8 residues pruned to eliminate duplicates Z: 8 5.932 1.782 0.201 0.673 0.857 0.571 CB 1.042 8 residues pruned to eliminate duplicates Z: 8 6.538 1.877 0.322 0.539 0.857 0.429 CB 1.118 8 residues pruned to eliminate duplicates Z: 10 5.220 1.720 0.497 0.520 0.778 0.556 CB 0.851 10 residues pruned to eliminate duplicates Z: 19 7.224 1.645 0.433 0.554 0.833 0.500 CB 0.822 19 residues pruned to eliminate duplicates Z: 8 4.943 1.713 0.708 0.277 0.714 0.286 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 4.742 1.496 0.543 0.514 0.714 0.571 N 1.072 8 residues pruned to eliminate duplicates Z: 7 3.550 1.788 0.036 0.273 0.833 0.500 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 4.279 1.569 0.237 0.522 0.800 0.600 CB 1.205 Z: 7 4.866 1.520 0.137 0.647 0.833 0.500 O 1.202 10 residues pruned to eliminate duplicates Z: 13 6.738 1.401 0.683 0.520 0.750 0.333 N 1.078 9 residues pruned to eliminate duplicates Z: 6 4.461 1.500 0.343 0.547 1.000 0.800 N 0.946 6 residues pruned to eliminate duplicates Z: 7 3.532 1.708 0.271 0.399 0.667 0.333 N 1.108 7 residues pruned to eliminate duplicates Z: 11 7.776 1.768 0.301 0.599 1.000 0.500 CB 0.973 9 residues pruned to eliminate duplicates Z: 8 8.419 1.751 0.638 0.659 0.857 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 11 5.872 1.669 0.551 0.549 0.700 0.500 CB 0.977 11 residues pruned to eliminate duplicates Z: 13 4.772 1.734 0.300 0.513 0.583 0.500 CB 1.035 13 residues pruned to eliminate duplicates Z: 10 6.419 1.747 0.289 0.564 0.889 0.444 CB 1.005 10 residues pruned to eliminate duplicates Z: 12 7.514 1.712 0.305 0.601 0.818 0.545 CB 1.125 11 residues pruned to eliminate duplicates Z: 10 9.952 1.832 0.635 0.716 0.889 0.667 CB 1.025 12 residues pruned to eliminate duplicates Z: 13 9.068 1.681 0.349 0.732 0.917 0.417 CB 1.022 13 residues pruned to eliminate duplicates Z: 10 10.742 1.782 0.686 0.716 0.889 0.556 CB 1.103 10 residues pruned to eliminate duplicates Z: 6 3.623 1.504 0.094 0.359 1.000 0.400 O 1.146 Z: 6 4.649 1.572 0.415 0.193 1.000 0.200 O 1.348 4 residues pruned to eliminate duplicates Z: 13 8.733 1.650 0.338 0.628 0.917 0.583 CB 1.104 19 residues pruned to eliminate duplicates Z: 10 7.468 1.618 0.322 0.630 0.778 0.222 CB 1.324 10 residues pruned to eliminate duplicates Z: 9 9.162 1.679 0.589 0.519 0.875 0.375 CB 1.361 9 residues pruned to eliminate duplicates Z: 9 9.906 1.830 0.420 0.641 0.875 0.375 N 1.350 9 residues pruned to eliminate duplicates Z: 9 6.480 1.827 0.125 0.561 0.750 0.375 CB 1.401 9 residues pruned to eliminate duplicates Z: 11 8.245 1.840 0.199 0.649 0.800 0.300 CB 1.286 11 residues pruned to eliminate duplicates Z: 10 7.364 1.730 0.258 0.552 0.889 0.556 CB 1.205 10 residues pruned to eliminate duplicates Z: 15 10.042 1.701 0.502 0.471 0.929 0.357 CB 1.165 15 residues pruned to eliminate duplicates Z: 12 6.739 1.682 0.529 0.576 0.727 0.545 CB 1.010 12 residues pruned to eliminate duplicates Z: 12 5.844 1.794 0.316 0.526 0.818 0.182 CB 0.889 7 residues pruned to eliminate duplicates Z: 7 5.456 1.728 0.314 0.539 0.833 0.333 CB 1.133 14 residues pruned to eliminate duplicates Z: 7 8.887 1.673 0.684 0.645 0.833 0.333 CB 1.350 Z: 6 3.272 1.948 0.298 0.328 0.600 0.200 CB 1.165 Z: 7 2.802 1.274 0.346 0.531 0.833 0.500 N 0.776 5 residues pruned to eliminate duplicates Z: 6 4.466 1.562 0.499 0.496 0.800 0.600 CB 1.071 5 residues pruned to eliminate duplicates Z: 9 6.463 1.518 0.434 0.638 0.875 0.625 CB 1.054 6 residues pruned to eliminate duplicates Z: 11 13.809 2.124 -0.033 0.813 0.900 0.500 N 1.798 11 residues pruned to eliminate duplicates Z: 9 5.164 2.074 0.035 0.398 0.625 0.500 CB 1.516 9 residues pruned to eliminate duplicates Z: 8 6.115 2.333 0.353 0.655 0.429 0.286 N 1.480 8 residues pruned to eliminate duplicates Z: 10 10.574 2.112 0.164 0.782 0.667 0.556 CB 1.677 10 residues pruned to eliminate duplicates Z: 17 10.880 1.949 0.109 0.568 0.875 0.312 CB 1.347 18 residues pruned to eliminate duplicates Z: 12 9.843 1.800 0.161 0.812 1.000 0.636 CB 1.082 15 residues pruned to eliminate duplicates Z: 11 8.906 1.856 0.549 0.784 0.700 0.500 CB 1.090 11 residues pruned to eliminate duplicates Z: 13 17.075 2.207 0.256 0.732 0.917 0.417 CB 1.574 14 residues pruned to eliminate duplicates Z: 9 5.602 1.821 0.737 0.670 0.625 0.625 CB 0.857 9 residues pruned to eliminate duplicates Z: 14 12.449 2.070 0.288 0.698 0.846 0.615 CB 1.277 14 residues pruned to eliminate duplicates Z: 10 7.595 1.779 0.669 0.256 0.778 0.222 N 1.450 Z: 8 11.836 1.864 1.049 0.832 0.857 0.429 CB 1.026 7 residues pruned to eliminate duplicates Z: 8 13.030 1.909 0.991 0.852 0.857 0.571 CB 1.118 Z: 8 10.153 1.859 0.647 0.737 0.714 0.429 CB 1.418 8 residues pruned to eliminate duplicates Z: 14 10.977 1.896 0.639 0.474 0.769 0.462 CB 1.307 34 residues pruned to eliminate duplicates Z: 8 7.630 1.818 0.289 0.647 0.857 0.571 CB 1.251 8 residues pruned to eliminate duplicates Z: 15 13.346 1.944 0.455 0.565 0.786 0.357 CB 1.507 15 residues pruned to eliminate duplicates Z: 10 6.775 1.862 0.309 0.434 0.778 0.444 CB 1.276 10 residues pruned to eliminate duplicates Z: 16 11.821 1.842 0.305 0.603 0.867 0.533 CB 1.329 16 residues pruned to eliminate duplicates Z: 13 5.607 1.761 0.364 0.278 0.750 0.333 CB 1.155 13 residues pruned to eliminate duplicates Z: 17 7.913 1.622 0.184 0.498 0.750 0.562 N 1.376 8 residues pruned to eliminate duplicates Z: 9 9.253 1.418 0.534 0.811 1.000 0.750 O 1.147 9 residues pruned to eliminate duplicates Z: 7 9.442 1.715 0.604 0.723 1.000 0.833 CB 1.145 Z: 7 6.018 1.560 0.593 0.796 0.833 0.667 O 0.916 14 residues pruned to eliminate duplicates Z: 10 5.477 1.563 0.465 0.336 0.778 0.444 CB 1.225 10 residues pruned to eliminate duplicates Z: 11 3.266 1.564 -0.040 0.259 0.900 0.400 CB 1.007 11 residues pruned to eliminate duplicates Z: 9 3.930 1.627 0.056 0.357 0.875 0.500 N 1.079 18 residues pruned to eliminate duplicates Z: 11 8.771 1.831 0.415 0.522 0.900 0.500 CB 1.163 8 residues pruned to eliminate duplicates Z: 10 8.910 1.804 0.661 0.605 0.889 0.444 CB 1.009 16 residues pruned to eliminate duplicates Z: 10 8.921 1.752 0.602 0.616 0.778 0.444 N 1.221 10 residues pruned to eliminate duplicates Z: 8 7.454 1.842 0.530 0.660 0.714 0.286 CB 1.207 8 residues pruned to eliminate duplicates Z: 13 7.194 1.595 0.488 0.353 0.917 0.417 CB 1.119 10 residues pruned to eliminate duplicates Z: 10 7.666 1.652 0.526 0.677 0.778 0.556 CB 1.108 13 residues pruned to eliminate duplicates Z: 9 5.996 1.610 0.314 0.674 0.875 0.625 CB 0.976 9 residues pruned to eliminate duplicates Z: 11 10.655 1.720 0.755 0.591 0.900 0.300 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 6.538 1.821 0.224 0.609 1.000 0.143 CB 1.000 8 residues pruned to eliminate duplicates Z: 6 4.660 1.446 0.340 0.486 1.000 0.200 CB 1.091 Z: 6 3.103 1.631 0.437 0.160 0.800 0.200 N 1.122 Z: 9 5.030 1.716 0.313 0.507 0.875 0.375 CB 0.896 7 residues pruned to eliminate duplicates Z: 6 4.106 1.731 0.142 0.700 1.000 0.600 O 0.774 6 residues pruned to eliminate duplicates Z: 6 7.344 1.897 0.445 0.415 1.000 0.600 O 1.310 12 residues pruned to eliminate duplicates Z: 8 3.436 1.770 -0.081 0.356 0.714 0.000 O 1.306 8 residues pruned to eliminate duplicates Z: 10 7.132 1.809 0.168 0.421 0.778 0.222 CB 1.572 10 residues pruned to eliminate duplicates Z: 11 8.503 1.796 0.255 0.570 0.800 0.300 CB 1.394 11 residues pruned to eliminate duplicates Z: 17 6.792 1.678 0.493 0.324 0.625 0.312 CB 1.316 13 residues pruned to eliminate duplicates Z: 7 4.703 1.555 0.507 0.395 0.833 0.500 CB 1.099 7 residues pruned to eliminate duplicates Z: 9 6.175 1.755 0.679 0.417 0.750 0.500 CB 1.078 9 residues pruned to eliminate duplicates Z: 12 6.772 1.676 0.183 0.424 0.818 0.273 N 1.363 21 residues pruned to eliminate duplicates 460 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 6 D: 6 E: 6 F: 14 G: 6 H: 7 I: 7 J: 6 K: 9 L: 6 M: 6 N: 6 O: 9 P: 13 Q: 20 R: 24 S: 13 T: 7 U: 9 V: 7 W: 8 X: 9 Y: 9 Z: 12 Z: 11 Z: 10 Z: 16 Z: 10 Z: 7 Z: 10 Z: 14 Z: 15 Z: 11 Z: 20 Z: 12 Z: 15 Z: 24 Z: 11 Z: 6 Z: 15 Z: 8 CC for partial structure against native data = 16.01 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.481, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.717 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.578, Connect. = 0.735 for dens.mod. cycle 7 = 0.300, Contrast = 0.578, Connect. = 0.737 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4354 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 923 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.029 1.864 0.791 0.483 0.400 0.400 CB 1.032 B: 11 19.646 2.091 0.852 0.818 0.900 0.600 CB 1.353 C: 10 14.865 2.032 0.393 0.702 0.889 0.444 CB 1.639 10 residues pruned to eliminate duplicates D: 7 5.869 1.777 0.967 0.535 0.667 0.333 CB 0.993 E: 9 11.187 1.620 0.785 0.685 0.875 0.375 O 1.320 F: 6 3.669 1.985 -0.121 0.578 1.000 0.400 CB 0.872 G: 7 4.621 2.049 0.295 0.823 0.833 0.833 CB 0.645 H: 8 5.504 1.824 0.635 0.536 0.571 0.286 CB 1.178 I: 9 16.998 2.202 0.392 0.817 1.000 0.875 CB 1.488 9 residues pruned to eliminate duplicates J: 10 6.082 2.148 0.019 0.595 0.667 0.556 CB 1.269 7 residues pruned to eliminate duplicates K: 13 9.577 1.885 0.549 0.685 0.833 0.583 CB 0.959 11 residues pruned to eliminate duplicates L: 7 5.510 1.847 0.693 0.559 0.667 0.667 CB 1.020 7 residues pruned to eliminate duplicates M: 8 10.465 1.903 0.686 0.643 0.714 0.429 N 1.510 N: 8 4.185 1.808 0.111 0.530 0.571 0.571 CB 1.337 O: 10 12.980 2.122 0.542 0.581 1.000 0.556 CB 1.224 10 residues pruned to eliminate duplicates 6 1.100 1.533 0.675 0.452 0.600 0.400 CB 0.335 ? P: 8 6.781 1.655 0.609 0.530 1.000 0.571 CB 0.935 5 residues pruned to eliminate duplicates Q: 8 10.823 1.822 0.383 0.780 0.857 0.714 N 1.479 8 residues pruned to eliminate duplicates R: 7 7.527 1.862 0.183 0.776 1.000 0.667 CB 1.094 S: 10 18.008 2.074 0.551 0.825 0.889 0.778 CB 1.584 17 residues pruned to eliminate duplicates T: 6 4.980 1.837 0.290 0.297 0.800 0.800 O 1.473 U: 9 11.833 1.769 0.757 0.787 0.750 0.625 CB 1.395 8 residues pruned to eliminate duplicates V: 6 6.666 1.665 0.264 0.682 1.000 0.600 CB 1.198 W: 8 6.854 2.052 0.636 0.721 0.714 0.714 CB 0.885 8 residues pruned to eliminate duplicates X: 7 5.104 1.672 0.491 0.326 1.000 0.833 N 1.012 Y: 8 5.735 1.912 0.116 0.452 0.714 0.429 C 1.494 Z: 7 6.010 2.031 0.575 0.241 0.667 0.500 CB 1.552 Z: 12 6.010 1.797 0.050 0.500 0.909 0.545 CB 1.057 6 0.665 1.317 0.039 0.297 0.600 0.600 CB 0.455 ? Z: 8 4.920 1.719 0.175 0.473 0.857 0.286 N 1.104 Z: 6 5.237 1.617 0.777 0.460 0.600 0.400 CB 1.416 Z: 13 6.906 1.420 0.448 0.798 1.000 0.500 CB 0.747 Z: 9 10.344 1.673 0.320 0.772 1.000 0.375 O 1.302 Z: 8 3.894 1.597 0.375 0.668 0.857 0.714 CB 0.669 Z: 6 4.768 1.610 0.313 0.539 0.800 0.600 CB 1.214 Z: 6 5.133 1.528 0.600 0.448 0.800 0.400 CB 1.237 Z: 9 12.246 1.984 0.263 0.861 1.000 0.875 CB 1.270 13 residues pruned to eliminate duplicates Z: 22 10.172 1.817 0.193 0.520 0.762 0.476 CB 1.318 Z: 6 3.703 1.530 0.657 0.446 0.800 0.800 N 0.863 6 residues pruned to eliminate duplicates Z: 7 4.786 1.720 0.555 0.383 0.667 0.500 CB 1.241 Z: 9 5.172 1.703 0.062 0.529 1.000 0.500 N 0.982 Z: 7 3.164 1.751 0.132 0.449 0.833 0.333 CB 0.824 Z: 6 3.164 1.426 0.399 0.687 0.600 0.600 CB 0.996 Z: 7 7.570 2.084 0.066 0.656 0.833 0.333 N 1.444 7 residues pruned to eliminate duplicates Z: 7 9.798 1.675 0.589 0.773 1.000 0.833 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 4.582 1.803 0.494 0.316 0.714 0.429 CB 1.103 Z: 11 6.509 1.926 0.191 0.405 0.800 0.300 CB 1.239 9 residues pruned to eliminate duplicates Z: 18 9.858 1.785 0.476 0.357 0.882 0.588 CB 1.199 Z: 10 10.319 2.094 0.145 0.583 0.889 0.556 CB 1.490 10 residues pruned to eliminate duplicates Z: 9 3.303 1.476 0.496 0.187 0.625 0.250 N 1.233 9 residues pruned to eliminate duplicates Z: 10 9.441 1.672 0.467 0.813 1.000 0.778 CB 0.977 Z: 11 6.956 1.901 0.158 0.345 0.800 0.400 CB 1.479 Z: 8 2.754 1.508 0.003 0.792 0.857 0.571 CB 0.622 Z: 11 4.910 1.807 0.069 0.525 0.900 0.400 CB 0.871 7 residues pruned to eliminate duplicates Z: 8 5.752 1.680 0.620 0.794 0.714 0.571 CB 0.864 Z: 10 5.934 1.693 0.556 0.386 0.667 0.333 CB 1.271 Z: 10 9.008 1.778 0.808 0.566 0.778 0.667 CB 1.126 Z: 6 2.312 1.679 0.179 0.278 0.800 0.400 N 0.839 Z: 9 7.260 1.806 0.065 0.858 1.000 0.750 CB 0.982 Z: 11 4.489 1.708 0.267 0.380 0.700 0.300 CB 1.065 Z: 8 3.503 1.845 0.394 0.296 0.429 0.429 O 1.509 Z: 6 6.591 1.742 0.582 0.649 0.800 0.400 N 1.163 6 residues pruned to eliminate duplicates Z: 12 4.403 1.786 0.166 0.411 0.727 0.364 CB 0.962 Z: 6 4.839 1.758 0.065 0.694 0.800 0.800 CB 1.211 Z: 14 8.901 1.917 0.331 0.370 0.769 0.385 CB 1.446 14 residues pruned to eliminate duplicates Z: 7 3.312 1.714 0.324 0.265 0.667 0.333 N 1.168 Z: 7 4.216 1.775 0.148 0.645 0.833 0.667 CB 0.885 Z: 10 3.889 1.737 0.038 0.477 0.778 0.444 CB 0.947 9 residues pruned to eliminate duplicates Z: 6 4.522 1.612 0.648 0.295 1.000 0.600 CB 0.958 Z: 8 4.237 1.677 0.004 0.381 0.857 0.286 CB 1.260 Z: 7 5.739 1.374 0.527 0.672 0.833 0.667 CB 1.143 Z: 12 5.097 1.571 0.511 0.184 0.727 0.273 CB 1.302 Z: 7 8.789 1.811 0.645 0.819 1.000 0.833 CB 0.913 7 residues pruned to eliminate duplicates Z: 6 2.577 1.707 0.857 0.275 0.400 0.200 CB 1.173 Z: 6 4.400 1.866 0.313 0.402 0.600 0.400 CB 1.484 Z: 10 10.091 1.751 0.516 0.762 0.889 0.778 CB 1.129 Z: 8 7.348 1.887 0.575 0.341 0.857 0.429 CB 1.296 Z: 8 3.529 1.633 0.219 0.269 0.857 0.286 CB 1.016 Z: 7 3.408 1.689 0.028 0.495 0.667 0.500 CB 1.208 Z: 7 11.368 2.030 0.523 0.777 0.833 0.500 CB 1.410 Z: 12 9.196 1.743 0.461 0.676 0.909 0.636 CB 1.018 7 residues pruned to eliminate duplicates Z: 6 4.154 1.449 0.419 0.664 0.800 0.800 O 0.970 Z: 8 4.371 1.722 0.116 0.337 0.857 0.286 CB 1.199 Z: 10 6.460 1.884 0.270 0.800 1.000 0.556 CB 0.692 Z: 6 11.317 1.822 0.520 0.837 1.000 1.000 O 1.366 7 1.633 1.456 0.704 0.083 0.500 0.333 CB 0.921 ? Z: 11 14.186 1.928 0.315 0.751 1.000 1.000 CB 1.415 10 residues pruned to eliminate duplicates Z: 6 2.953 1.349 0.737 0.380 0.600 0.200 CB 1.067 Z: 9 4.777 1.578 0.281 0.794 0.625 0.625 CB 1.032 Z: 7 4.548 1.861 0.346 0.497 0.833 0.667 CB 0.892 Z: 14 6.936 1.718 0.426 0.195 0.923 0.462 N 1.224 14 residues pruned to eliminate duplicates Z: 11 7.536 1.865 0.382 0.496 0.800 0.600 CB 1.160 10 residues pruned to eliminate duplicates Z: 10 8.364 1.767 0.259 0.622 0.889 0.556 CB 1.257 9 residues pruned to eliminate duplicates Z: 11 9.784 2.055 0.250 0.518 0.900 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 8 9.282 2.140 0.016 0.712 0.857 0.857 CB 1.553 8 residues pruned to eliminate duplicates Z: 8 8.401 1.746 0.629 0.742 0.857 0.286 N 1.048 7 residues pruned to eliminate duplicates Z: 6 4.094 1.518 0.197 0.607 0.800 0.400 CB 1.137 Z: 12 5.705 1.875 0.186 0.412 0.818 0.364 CB 1.037 12 residues pruned to eliminate duplicates 6 1.621 1.613 0.250 0.411 0.800 0.400 CB 0.493 ? Z: 7 3.064 1.686 0.444 0.634 0.667 0.667 CB 0.680 Z: 6 4.282 1.909 0.501 0.523 0.600 0.600 CB 1.088 Z: 8 5.261 1.563 0.310 0.604 0.857 0.714 CB 1.027 Z: 9 3.838 1.892 0.011 0.447 0.625 0.250 CB 1.198 Z: 8 4.358 1.591 0.575 0.425 0.714 0.714 N 0.994 Z: 8 9.838 1.794 0.443 0.748 0.857 0.571 CB 1.343 Z: 7 3.518 1.651 0.882 0.231 0.667 0.500 CB 0.948 Z: 7 3.699 1.482 0.218 0.241 1.000 0.500 O 1.129 Z: 10 7.653 1.866 0.128 0.463 0.889 0.444 O 1.416 Z: 7 5.664 1.602 0.259 0.728 0.833 0.667 CA 1.120 Z: 9 8.636 1.700 0.803 0.730 0.750 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 16 5.093 1.734 0.256 0.187 0.733 0.467 CB 1.198 16 residues pruned to eliminate duplicates Z: 7 6.286 1.776 0.538 0.725 1.000 0.833 CB 0.767 7 residues pruned to eliminate duplicates Z: 8 4.599 2.053 0.043 0.679 0.714 0.429 CB 0.964 Z: 9 3.966 1.304 0.151 0.697 0.875 0.750 CB 0.892 Z: 13 6.764 1.665 0.265 0.291 0.833 0.417 CB 1.407 6 1.670 1.416 0.254 0.265 0.800 0.200 CB 0.687 ? Z: 7 3.902 1.576 0.328 0.384 0.667 0.500 CB 1.290 Z: 6 4.112 1.481 0.599 0.716 0.800 0.800 CB 0.798 Z: 6 2.139 1.666 1.031 0.495 0.600 0.600 CB 0.474 Z: 7 5.018 1.457 0.484 0.667 0.667 0.333 O 1.218 7 residues pruned to eliminate duplicates Z: 6 3.891 1.676 0.608 0.543 0.600 0.400 CB 1.032 Z: 8 3.744 1.723 -0.062 0.700 1.000 0.714 CB 0.729 Z: 7 7.304 1.731 0.450 0.459 0.833 0.500 CA 1.487 Z: 7 7.219 1.555 0.585 0.630 0.833 0.500 N 1.269 6 residues pruned to eliminate duplicates Z: 7 5.085 1.820 0.500 0.591 0.833 0.667 CB 0.837 Z: 12 8.014 1.685 0.213 0.816 0.818 0.636 CB 1.098 12 residues pruned to eliminate duplicates Z: 7 3.381 1.059 0.555 0.880 1.000 0.833 N 0.607 Z: 10 8.264 1.914 0.463 0.323 0.778 0.222 N 1.537 10 residues pruned to eliminate duplicates Z: 7 4.587 1.726 0.336 0.521 0.833 0.667 CB 0.954 Z: 6 3.134 1.445 0.032 0.833 1.000 0.600 CB 0.705 Z: 7 8.851 1.756 0.268 0.622 1.000 0.500 CB 1.446 Z: 7 3.293 1.387 0.201 0.531 0.833 0.833 CB 0.939 Z: 6 2.650 1.388 0.692 0.291 0.600 0.400 CB 1.063 Z: 16 8.278 1.925 0.448 0.313 0.733 0.400 CB 1.287 14 residues pruned to eliminate duplicates Z: 8 4.148 1.620 0.186 0.504 0.714 0.286 CB 1.137 6 residues pruned to eliminate duplicates Z: 12 9.260 1.825 0.456 0.786 0.818 0.727 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 4.785 1.727 0.325 0.757 0.600 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 9 5.275 1.768 0.151 0.453 0.750 0.250 CB 1.282 Z: 9 6.839 1.941 0.110 0.440 1.000 0.500 N 1.194 Z: 6 2.309 1.353 0.367 0.460 1.000 0.400 CB 0.582 Z: 10 5.805 1.565 0.414 0.849 1.000 0.778 CB 0.648 Z: 12 16.713 2.135 0.626 0.767 1.000 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 6 2.962 1.597 0.630 0.450 0.600 0.400 CB 0.893 Z: 7 3.684 1.536 0.011 0.572 1.000 0.333 CB 0.904 Z: 9 3.980 1.840 0.256 0.556 0.750 0.625 CB 0.769 9 residues pruned to eliminate duplicates Z: 8 6.203 1.621 0.195 0.638 1.000 0.714 CB 1.063 7 residues pruned to eliminate duplicates 6 1.979 1.469 0.196 0.100 0.800 0.400 CB 1.049 ? Z: 10 9.302 1.740 0.366 0.581 0.889 0.556 CB 1.358 10 residues pruned to eliminate duplicates Z: 6 5.266 1.456 0.051 0.851 1.000 0.800 N 1.139 Z: 10 4.273 1.462 0.350 0.315 0.778 0.556 CB 1.138 Z: 7 2.566 1.527 0.177 0.259 0.667 0.333 N 1.151 Z: 8 4.363 1.808 0.391 0.224 0.714 0.429 N 1.268 8 residues pruned to eliminate duplicates Z: 10 8.769 1.687 0.318 0.752 0.889 0.778 CB 1.181 Z: 7 3.625 1.750 0.153 0.832 1.000 1.000 CB 0.551 6 1.662 1.349 -0.016 0.393 1.000 0.400 O 0.627 ? Z: 6 3.138 1.471 0.194 0.346 1.000 0.600 CB 0.945 6 1.913 1.429 -0.354 0.637 1.000 0.800 CB 0.815 ? Z: 9 6.715 1.590 0.787 0.529 0.875 0.375 CB 0.928 Z: 8 2.393 1.436 0.549 0.338 0.571 0.429 CB 0.849 Z: 7 2.241 1.303 0.192 0.310 0.833 0.500 N 0.872 Z: 7 3.489 1.624 -0.009 0.404 0.833 0.833 CB 1.175 10 1.920 1.461 0.406 0.185 0.556 0.444 CB 0.819 ? Z: 7 3.153 1.850 0.117 0.515 0.667 0.667 CB 0.921 Z: 10 2.982 1.665 0.452 0.206 0.444 0.333 CB 1.311 Z: 7 3.337 1.691 0.075 0.394 1.000 0.500 CB 0.839 Z: 10 3.865 1.668 0.287 0.315 0.556 0.333 N 1.325 Z: 8 3.536 1.400 0.435 0.315 0.714 0.286 N 1.143 Z: 7 2.848 1.588 0.266 0.215 0.667 0.500 CB 1.214 Z: 6 2.443 1.021 0.568 0.795 1.000 0.800 O 0.527 6 1.878 1.438 0.250 0.407 0.600 0.400 CB 0.859 ? Z: 12 6.962 1.584 0.418 0.355 0.818 0.364 O 1.337 Z: 12 8.750 1.981 0.032 0.763 0.909 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 7 2.668 1.359 0.227 0.367 0.833 0.500 N 0.904 Z: 6 3.879 1.870 0.131 0.810 0.800 0.800 CB 0.782 7 residues pruned to eliminate duplicates Z: 8 4.188 1.631 0.576 0.204 0.714 0.286 N 1.225 Z: 6 5.534 1.467 0.640 0.793 0.800 0.600 N 0.995 Z: 7 5.305 1.702 0.157 0.602 1.000 0.833 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 4.851 1.938 0.110 0.763 1.000 0.800 CB 0.799 6 residues pruned to eliminate duplicates Z: 7 5.977 1.676 0.507 0.689 0.833 0.500 CB 0.974 7 residues pruned to eliminate duplicates Z: 7 6.997 1.575 0.487 0.577 1.000 0.667 N 1.133 Z: 8 5.075 1.642 0.086 0.794 0.857 0.857 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 2.216 1.510 0.433 0.478 0.800 0.600 CB 0.586 Z: 19 5.344 1.605 0.254 0.220 0.778 0.389 CB 1.117 Z: 6 5.630 1.489 0.324 0.547 1.000 0.000 CB 1.219 Z: 6 2.743 1.678 0.214 0.455 0.800 0.400 CB 0.788 Z: 12 9.758 1.916 0.427 0.403 0.818 0.455 CB 1.455 11 residues pruned to eliminate duplicates Z: 8 4.104 1.771 0.218 0.284 0.714 0.286 CB 1.284 Z: 11 14.972 1.795 0.674 0.716 0.900 0.600 CB 1.440 12 residues pruned to eliminate duplicates Z: 9 2.847 1.597 0.484 0.299 0.625 0.375 CB 0.850 6 1.425 1.504 0.608 0.135 0.400 0.400 CB 1.037 ? Z: 11 3.565 1.429 0.682 0.316 0.700 0.200 CB 0.821 Z: 7 2.806 1.407 0.210 0.489 0.833 0.500 CB 0.817 Z: 6 4.016 1.462 0.966 0.364 0.800 0.600 O 0.904 Z: 9 5.621 1.541 0.529 0.789 1.000 0.625 CB 0.654 Z: 7 2.145 1.940 0.202 0.209 0.833 0.500 CB 0.636 Z: 12 9.425 1.688 0.422 0.423 0.909 0.364 N 1.411 12 residues pruned to eliminate duplicates Z: 11 6.576 1.726 0.097 0.847 0.900 0.800 CB 0.906 11 residues pruned to eliminate duplicates Z: 8 3.768 1.486 0.408 0.527 0.714 0.571 CB 0.927 Z: 6 4.720 1.621 0.393 0.582 1.000 0.600 CB 0.864 Z: 15 5.907 1.836 0.037 0.210 0.929 0.429 N 1.258 17 residues pruned to eliminate duplicates Z: 10 8.531 1.772 0.463 0.560 0.778 0.444 CB 1.330 10 residues pruned to eliminate duplicates 6 1.968 1.506 0.118 0.295 0.600 0.400 CB 1.096 ? Z: 15 7.098 1.828 0.064 0.452 1.000 0.571 CB 1.025 15 residues pruned to eliminate duplicates Z: 8 5.012 1.660 0.674 0.658 0.857 0.286 CB 0.687 Z: 9 7.308 1.645 0.574 0.791 0.750 0.500 CB 1.031 9 residues pruned to eliminate duplicates Z: 8 4.980 1.440 0.385 0.397 1.000 0.714 C 1.052 Z: 6 2.063 1.586 0.772 0.184 0.400 0.200 O 1.200 Z: 10 2.410 1.557 0.272 0.233 0.556 0.222 CB 0.997 Z: 9 3.914 1.476 0.405 0.411 0.875 0.625 CB 0.837 6 0.996 1.198 0.505 0.413 0.400 0.400 CB 0.676 ? Z: 8 4.230 1.533 0.890 0.400 0.571 0.571 CB 1.073 Z: 12 13.712 1.804 0.552 0.902 0.909 0.818 CB 1.159 25 residues pruned to eliminate duplicates Z: 6 4.365 1.491 0.530 0.401 0.800 0.600 CB 1.188 Z: 6 3.544 1.497 0.438 0.543 0.800 0.600 CB 0.883 Z: 6 4.644 1.600 0.661 0.528 1.000 0.400 CB 0.760 Z: 9 11.521 1.742 0.591 0.797 0.875 0.750 N 1.295 10 residues pruned to eliminate duplicates Z: 9 3.322 1.378 0.582 0.215 0.750 0.250 C 1.004 Z: 8 3.316 1.406 0.251 0.578 0.857 0.571 CB 0.771 Z: 9 4.445 1.738 0.553 0.366 0.750 0.625 CB 0.897 7 residues pruned to eliminate duplicates 6 1.736 1.298 0.112 0.277 1.000 0.600 CB 0.693 ? Z: 11 5.084 1.834 0.489 0.434 0.700 0.300 CB 0.901 8 1.510 1.340 0.330 0.261 0.714 0.429 N 0.589 ? Z: 7 8.619 1.722 0.602 0.772 1.000 0.667 N 1.003 Z: 7 3.134 1.244 0.421 0.395 0.833 0.667 N 0.970 Z: 7 2.810 1.643 -0.190 0.655 0.833 0.667 N 0.896 4 residues pruned to eliminate duplicates Z: 7 2.846 1.570 0.113 0.338 0.833 0.333 CB 0.951 Z: 6 4.766 1.629 0.470 0.401 0.800 0.600 CB 1.234 7 1.642 1.383 0.242 0.472 0.833 0.333 CB 0.482 ? Z: 7 7.549 1.676 0.361 0.731 1.000 1.000 CB 1.097 6 residues pruned to eliminate duplicates Z: 10 8.685 1.663 0.281 0.707 0.889 0.667 O 1.267 10 residues pruned to eliminate duplicates Z: 6 3.584 1.616 0.263 0.274 0.800 0.600 CB 1.269 6 1.292 1.240 0.269 0.579 0.600 0.600 CB 0.567 ? 8 1.615 1.298 -0.089 0.161 0.714 0.429 CB 1.092 ? 6 1.520 1.409 -0.070 0.381 0.800 0.400 O 0.736 ? Z: 7 3.292 1.590 0.858 0.369 0.667 0.500 N 0.786 Z: 11 4.913 1.472 0.745 0.254 0.800 0.300 CB 1.002 Z: 6 3.528 1.744 0.212 0.269 0.800 0.400 CB 1.213 Z: 9 2.606 1.386 0.272 0.384 0.625 0.250 O 0.946 Z: 6 3.071 1.695 0.434 0.295 0.600 0.400 CB 1.185 Z: 6 2.567 1.348 0.876 0.433 0.600 0.200 CB 0.811 Z: 9 3.099 1.823 0.156 0.336 0.625 0.500 CB 0.995 Z: 7 4.697 1.423 0.772 0.276 1.000 0.500 N 0.980 6 1.636 1.207 0.194 0.362 1.000 0.600 CB 0.589 ? Z: 6 2.020 1.509 -0.267 0.437 0.800 0.600 CB 1.089 Z: 8 5.263 1.766 0.004 0.691 0.857 0.429 CB 1.099 13 residues pruned to eliminate duplicates Z: 6 4.594 1.804 0.468 0.397 1.000 0.800 N 0.865 4 residues pruned to eliminate duplicates Z: 8 4.676 1.440 0.606 0.418 0.714 0.429 CB 1.166 6 1.861 1.181 0.288 0.417 0.800 0.600 N 0.746 ? Z: 8 2.355 1.512 0.310 0.201 0.571 0.286 CB 1.122 8 residues pruned to eliminate duplicates 7 1.468 1.473 -0.087 0.181 0.667 0.333 CB 0.982 ? Z: 7 2.639 1.537 0.022 0.335 0.667 0.500 N 1.231 Z: 6 8.390 1.671 0.638 0.764 1.000 0.400 CB 1.084 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.624 1.623 0.521 0.432 1.000 0.800 CB 0.899 9 residues pruned to eliminate duplicates Z: 7 2.979 1.634 0.481 0.393 0.667 0.167 CB 0.844 Z: 6 2.961 1.614 0.055 0.469 1.000 0.800 CB 0.803 6 residues pruned to eliminate duplicates Z: 6 4.862 1.833 0.060 0.475 1.000 0.600 CB 1.148 10 residues pruned to eliminate duplicates Z: 6 3.110 1.511 0.392 0.427 1.000 0.600 CB 0.713 8 residues pruned to eliminate duplicates 6 1.987 1.473 0.195 0.269 0.800 0.200 CB 0.820 ? Z: 6 4.365 1.555 0.547 0.302 0.800 0.600 CB 1.265 Z: 15 6.781 1.880 0.372 0.365 0.786 0.357 CB 1.034 34 residues pruned to eliminate duplicates Z: 6 5.922 1.812 0.059 0.395 1.000 0.800 O 1.541 6 residues pruned to eliminate duplicates Z: 8 5.226 1.824 0.200 0.355 0.714 0.286 CB 1.477 8 residues pruned to eliminate duplicates Z: 10 5.288 1.810 0.076 0.462 0.667 0.222 N 1.411 10 residues pruned to eliminate duplicates Z: 9 7.408 1.901 0.243 0.338 0.875 0.375 CB 1.512 9 residues pruned to eliminate duplicates Z: 6 2.390 1.362 0.111 0.384 0.800 0.400 O 0.999 6 residues pruned to eliminate duplicates Z: 8 7.655 1.873 0.425 0.391 0.857 0.429 CB 1.419 Z: 10 2.812 1.444 0.345 0.313 0.667 0.111 CB 0.891 10 residues pruned to eliminate duplicates Z: 11 4.838 1.778 0.602 0.354 0.600 0.300 CB 1.049 11 residues pruned to eliminate duplicates Z: 6 11.746 2.024 0.479 0.590 1.000 0.400 N 1.610 13 residues pruned to eliminate duplicates Z: 7 5.332 1.344 0.729 0.672 1.000 0.333 N 0.800 Z: 6 8.411 1.704 0.339 0.675 1.000 0.400 CB 1.403 11 residues pruned to eliminate duplicates Z: 6 5.680 1.532 0.230 0.648 1.000 0.800 CB 1.174 5 residues pruned to eliminate duplicates Z: 6 6.189 1.686 0.306 0.505 1.000 0.200 O 1.250 6 residues pruned to eliminate duplicates Z: 7 4.210 1.389 0.212 0.537 0.833 0.500 C 1.182 Z: 9 6.841 1.439 0.480 0.629 1.000 0.750 CB 1.006 13 residues pruned to eliminate duplicates Z: 14 17.983 1.948 0.586 0.842 1.000 0.769 CB 1.203 14 residues pruned to eliminate duplicates Z: 9 6.605 1.970 0.505 0.381 0.750 0.125 CB 1.191 9 residues pruned to eliminate duplicates Z: 9 11.703 1.998 0.448 0.499 0.875 0.500 CA 1.636 9 residues pruned to eliminate duplicates Z: 7 16.785 2.317 0.757 0.607 1.000 0.833 CB 1.520 7 residues pruned to eliminate duplicates Z: 13 20.810 2.054 0.807 0.725 0.833 0.583 CB 1.585 14 residues pruned to eliminate duplicates Z: 12 20.088 2.034 0.625 0.788 0.909 0.636 CB 1.565 12 residues pruned to eliminate duplicates Z: 12 13.870 2.096 0.378 0.679 0.727 0.455 CB 1.689 12 residues pruned to eliminate duplicates Z: 30 15.556 1.845 0.450 0.485 0.759 0.483 CB 1.445 14 residues pruned to eliminate duplicates Z: 14 20.866 1.911 0.565 0.863 1.000 0.692 CB 1.420 14 residues pruned to eliminate duplicates Z: 13 23.597 2.167 0.613 0.804 0.917 0.583 CB 1.630 13 residues pruned to eliminate duplicates Z: 16 12.458 1.887 0.418 0.625 0.733 0.400 CB 1.458 16 residues pruned to eliminate duplicates Z: 11 14.218 1.806 0.515 0.645 1.000 0.600 CB 1.435 11 residues pruned to eliminate duplicates Z: 10 18.314 1.849 0.625 0.782 1.000 0.667 N 1.586 11 residues pruned to eliminate duplicates Z: 7 4.131 1.726 0.670 0.216 0.667 0.000 CB 1.227 Z: 6 2.396 1.687 0.146 0.412 0.800 0.400 CB 0.759 Z: 9 10.123 1.790 0.745 0.566 1.000 0.500 CB 1.075 12 residues pruned to eliminate duplicates 6 1.807 1.841 0.072 0.234 0.400 0.200 N 1.394 ? Z: 20 10.692 1.886 0.452 0.383 0.842 0.316 CB 1.205 33 residues pruned to eliminate duplicates Z: 8 6.528 1.789 0.109 0.851 1.000 0.857 CB 0.921 8 residues pruned to eliminate duplicates Z: 10 7.836 1.797 0.428 0.531 0.778 0.556 N 1.270 10 residues pruned to eliminate duplicates Z: 21 11.500 1.817 0.472 0.497 0.800 0.550 CB 1.205 28 residues pruned to eliminate duplicates Z: 10 12.487 1.817 0.264 0.890 1.000 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 6 5.798 1.862 0.372 0.596 0.800 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 4.725 1.834 0.114 0.716 1.000 0.500 CB 0.776 8 residues pruned to eliminate duplicates Z: 13 10.097 1.684 0.307 0.876 1.000 0.750 CB 0.962 12 residues pruned to eliminate duplicates Z: 9 6.046 1.449 0.485 0.684 0.875 0.750 O 0.959 6 residues pruned to eliminate duplicates Z: 14 8.839 1.529 0.465 0.712 0.846 0.769 CB 1.067 14 residues pruned to eliminate duplicates Z: 10 11.029 1.781 0.274 0.839 0.889 0.778 N 1.361 10 residues pruned to eliminate duplicates Z: 11 11.281 1.685 0.389 0.818 1.000 0.700 N 1.157 9 residues pruned to eliminate duplicates Z: 11 11.200 1.740 0.564 0.793 0.900 0.700 CB 1.118 12 residues pruned to eliminate duplicates Z: 9 9.609 1.745 0.929 0.788 0.750 0.625 N 1.045 9 residues pruned to eliminate duplicates Z: 12 11.821 1.656 0.858 0.562 0.818 0.455 CB 1.333 12 residues pruned to eliminate duplicates Z: 9 12.471 1.740 0.864 0.737 1.000 0.750 N 1.100 12 residues pruned to eliminate duplicates Z: 9 10.095 1.681 0.588 0.857 0.875 0.500 N 1.126 9 residues pruned to eliminate duplicates Z: 10 13.485 1.786 0.593 0.720 1.000 0.556 N 1.295 9 residues pruned to eliminate duplicates Z: 6 5.670 1.517 1.045 0.689 0.600 0.600 CA 1.146 6 residues pruned to eliminate duplicates Z: 7 10.001 1.673 0.904 0.701 0.833 0.667 CB 1.281 7 residues pruned to eliminate duplicates Z: 7 8.354 1.681 0.506 0.722 0.833 0.500 O 1.322 7 residues pruned to eliminate duplicates Z: 8 6.584 1.620 0.147 0.716 1.000 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 6 3.274 1.503 0.611 0.408 0.600 0.400 CB 1.110 3 residues pruned to eliminate duplicates Z: 6 4.166 1.614 0.121 0.426 1.000 0.600 N 1.113 6 residues pruned to eliminate duplicates Z: 10 9.312 1.976 0.533 0.399 0.778 0.556 CB 1.466 10 residues pruned to eliminate duplicates Z: 9 9.583 2.121 0.550 0.332 0.750 0.500 CB 1.651 9 residues pruned to eliminate duplicates Z: 10 8.630 2.020 0.309 0.380 0.778 0.333 CB 1.590 13 residues pruned to eliminate duplicates Z: 6 8.703 1.599 0.529 0.744 1.000 0.600 O 1.280 Z: 7 11.612 1.978 0.564 0.755 0.833 0.167 N 1.465 6 residues pruned to eliminate duplicates Z: 7 12.896 1.974 0.479 0.748 1.000 0.167 N 1.446 7 residues pruned to eliminate duplicates Z: 8 11.768 1.754 0.539 0.734 1.000 0.286 N 1.335 8 residues pruned to eliminate duplicates Z: 7 11.710 1.886 0.594 0.853 1.000 0.667 CB 1.175 Z: 8 6.408 1.866 0.232 0.729 0.857 0.286 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 9.069 1.847 0.664 0.763 0.857 0.286 CB 1.030 8 residues pruned to eliminate duplicates Z: 8 6.276 1.958 0.499 0.464 1.000 0.429 CB 0.839 8 residues pruned to eliminate duplicates Z: 6 5.308 1.852 0.898 0.578 0.600 0.000 CB 1.044 6 residues pruned to eliminate duplicates Z: 8 5.381 1.851 0.443 0.620 0.714 0.286 CB 0.951 8 residues pruned to eliminate duplicates Z: 8 7.374 1.828 0.254 0.412 0.857 0.429 O 1.554 9 residues pruned to eliminate duplicates Z: 6 5.724 1.874 0.517 0.527 1.000 0.400 CB 0.876 6 residues pruned to eliminate duplicates Z: 10 4.218 1.609 0.662 0.406 0.667 0.222 CB 0.871 11 residues pruned to eliminate duplicates Z: 6 4.395 1.936 0.220 0.665 1.000 0.600 CB 0.715 5 residues pruned to eliminate duplicates Z: 7 4.047 1.787 0.621 0.764 0.667 0.333 CB 0.677 7 residues pruned to eliminate duplicates Z: 9 6.031 1.719 0.531 0.777 0.875 0.375 CB 0.725 7 residues pruned to eliminate duplicates Z: 10 11.381 2.005 0.746 0.645 0.778 0.556 CB 1.216 10 residues pruned to eliminate duplicates Z: 11 11.637 2.109 0.718 0.472 0.800 0.300 CB 1.306 11 residues pruned to eliminate duplicates Z: 12 14.631 2.145 0.675 0.434 0.909 0.364 CB 1.446 12 residues pruned to eliminate duplicates Z: 11 12.169 2.052 0.500 0.571 0.900 0.300 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 12.412 1.997 0.346 0.695 0.889 0.333 CB 1.449 10 residues pruned to eliminate duplicates Z: 14 11.257 1.973 0.449 0.657 0.846 0.538 CB 1.116 14 residues pruned to eliminate duplicates Z: 15 12.174 2.024 0.324 0.585 0.857 0.429 CB 1.306 15 residues pruned to eliminate duplicates Z: 15 12.364 1.996 0.630 0.620 0.786 0.357 CB 1.155 15 residues pruned to eliminate duplicates Z: 13 14.368 2.038 0.594 0.640 1.000 0.583 CB 1.119 12 residues pruned to eliminate duplicates Z: 10 15.573 2.042 0.693 0.803 0.889 0.667 CB 1.296 11 residues pruned to eliminate duplicates Z: 8 7.070 1.935 0.242 0.671 0.857 0.714 CB 1.107 7 residues pruned to eliminate duplicates Z: 10 8.577 1.757 0.689 0.705 0.889 0.333 CB 0.899 10 residues pruned to eliminate duplicates Z: 9 7.513 1.820 0.625 0.716 0.875 0.500 CB 0.844 9 residues pruned to eliminate duplicates Z: 10 5.992 1.756 0.383 0.605 0.778 0.444 CB 0.957 10 residues pruned to eliminate duplicates Z: 9 6.528 1.887 0.236 0.702 0.875 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 7 4.048 1.772 0.092 0.415 1.000 0.333 CB 0.934 7 residues pruned to eliminate duplicates Z: 9 8.070 1.849 0.656 0.667 0.750 0.625 CB 1.065 9 residues pruned to eliminate duplicates Z: 10 10.465 1.840 0.631 0.667 0.889 0.444 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 11.023 1.865 0.603 0.794 1.000 0.600 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 14.097 1.954 0.472 0.644 1.000 0.556 CB 1.429 15 residues pruned to eliminate duplicates Z: 9 13.628 1.750 0.859 0.666 0.875 0.125 CB 1.451 9 residues pruned to eliminate duplicates Z: 11 15.453 1.808 0.789 0.647 1.000 0.300 CB 1.317 11 residues pruned to eliminate duplicates Z: 10 16.801 1.968 0.850 0.720 1.000 0.444 CB 1.261 17 residues pruned to eliminate duplicates Z: 8 13.052 2.017 0.453 0.713 0.857 0.571 N 1.619 8 residues pruned to eliminate duplicates Z: 9 14.334 1.902 0.902 0.656 0.875 0.500 CB 1.385 9 residues pruned to eliminate duplicates Z: 10 15.167 1.957 0.813 0.702 0.889 0.444 CB 1.333 10 residues pruned to eliminate duplicates Z: 10 18.671 1.943 0.816 0.731 1.000 0.556 CB 1.433 10 residues pruned to eliminate duplicates Z: 8 4.807 1.538 0.472 0.495 0.714 0.286 O 1.129 8 residues pruned to eliminate duplicates Z: 17 8.749 1.846 0.314 0.358 0.875 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 16 8.596 1.897 0.317 0.340 0.867 0.667 CB 1.220 16 residues pruned to eliminate duplicates Z: 18 9.619 1.838 0.342 0.349 0.882 0.471 CB 1.262 17 residues pruned to eliminate duplicates Z: 6 9.084 1.735 0.492 0.861 1.000 0.800 O 1.153 5 residues pruned to eliminate duplicates Z: 8 8.033 1.379 0.688 0.777 1.000 0.714 CB 1.021 8 residues pruned to eliminate duplicates Z: 6 5.182 1.621 0.269 0.774 0.800 0.400 N 1.105 Z: 6 4.301 1.689 0.410 0.475 0.800 0.000 N 1.036 6 residues pruned to eliminate duplicates Z: 8 4.461 1.743 0.043 0.548 0.714 0.143 N 1.239 6 residues pruned to eliminate duplicates Z: 16 5.352 1.844 0.255 0.289 0.733 0.267 CB 1.032 9 residues pruned to eliminate duplicates 6 1.875 1.646 0.205 0.286 0.800 0.600 N 0.672 ? Z: 8 2.964 1.562 0.556 0.185 0.857 0.571 N 0.785 Z: 8 4.286 1.492 0.459 0.444 1.000 0.571 CB 0.788 7 residues pruned to eliminate duplicates Z: 11 9.079 1.722 0.384 0.649 1.000 0.600 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 8.596 1.934 0.687 0.638 0.750 0.250 CB 1.091 9 residues pruned to eliminate duplicates Z: 12 13.149 1.975 0.471 0.655 0.909 0.455 CB 1.299 13 residues pruned to eliminate duplicates Z: 9 11.080 1.977 0.576 0.809 0.875 0.625 CB 1.097 10 residues pruned to eliminate duplicates Z: 9 14.507 1.893 0.719 0.714 0.875 0.375 CB 1.485 9 residues pruned to eliminate duplicates Z: 9 6.410 1.826 0.874 0.428 0.625 0.500 CB 1.142 9 residues pruned to eliminate duplicates Z: 11 7.544 1.777 0.560 0.368 0.800 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 11 8.833 1.645 0.811 0.580 0.800 0.200 N 1.086 11 residues pruned to eliminate duplicates Z: 10 7.724 1.646 0.280 0.527 0.889 0.222 O 1.339 Z: 8 6.340 1.621 0.339 0.648 0.857 0.429 CB 1.122 8 residues pruned to eliminate duplicates Z: 11 5.429 1.697 0.471 0.286 0.800 0.300 CB 1.094 22 residues pruned to eliminate duplicates Z: 6 7.172 1.818 0.419 0.580 0.800 0.200 N 1.439 8 residues pruned to eliminate duplicates Z: 14 10.588 1.708 0.548 0.570 0.846 0.462 CB 1.226 7 residues pruned to eliminate duplicates Z: 11 8.384 1.660 0.355 0.595 1.000 0.600 CB 1.076 11 residues pruned to eliminate duplicates Z: 9 6.965 1.800 0.710 0.322 0.875 0.375 N 1.113 20 residues pruned to eliminate duplicates Z: 11 7.451 1.595 0.689 0.817 0.900 0.600 CB 0.738 9 residues pruned to eliminate duplicates Z: 10 6.645 1.671 0.465 0.821 0.778 0.444 CB 0.880 10 residues pruned to eliminate duplicates Z: 14 8.209 1.776 0.361 0.537 0.846 0.538 CB 1.073 13 residues pruned to eliminate duplicates Z: 9 9.834 1.719 0.223 0.851 1.000 0.625 CB 1.225 13 residues pruned to eliminate duplicates Z: 6 5.712 1.953 0.297 0.568 0.800 0.600 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 4.581 1.768 0.398 0.340 0.800 0.800 O 1.234 5 residues pruned to eliminate duplicates Z: 7 3.464 1.554 0.193 0.445 0.667 0.333 O 1.211 7 residues pruned to eliminate duplicates Z: 13 4.421 1.692 0.284 0.194 0.667 0.250 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 4.779 1.623 0.312 0.509 0.750 0.250 N 1.048 Z: 6 3.851 1.546 0.314 0.697 0.800 0.400 N 0.886 6 residues pruned to eliminate duplicates Z: 6 2.976 1.553 -0.004 0.670 0.800 0.400 N 0.919 6 residues pruned to eliminate duplicates Z: 11 6.379 1.555 0.335 0.565 0.700 0.600 N 1.304 15 residues pruned to eliminate duplicates Z: 6 6.684 1.524 0.512 0.648 1.000 0.400 CB 1.131 5 residues pruned to eliminate duplicates Z: 9 5.629 1.740 0.273 0.738 0.875 0.375 CB 0.829 Z: 7 2.292 1.726 0.003 0.418 0.667 0.333 CB 0.883 6 residues pruned to eliminate duplicates Z: 12 6.248 1.610 0.447 0.438 0.727 0.364 CB 1.185 20 residues pruned to eliminate duplicates Z: 9 8.783 1.860 0.638 0.815 0.875 0.750 CB 0.886 9 residues pruned to eliminate duplicates Z: 7 5.593 1.847 0.344 0.718 0.667 0.667 CB 1.133 7 residues pruned to eliminate duplicates Z: 7 4.247 1.820 0.242 0.574 0.833 0.667 CB 0.857 Z: 10 9.236 1.832 0.321 0.713 0.889 0.667 CB 1.180 18 residues pruned to eliminate duplicates Z: 12 11.455 1.681 0.707 0.679 0.909 0.636 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 6.761 1.765 0.347 0.662 1.000 0.333 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 5.616 1.560 0.323 0.446 1.000 0.000 O 1.285 Z: 8 5.010 1.534 0.323 0.482 0.857 0.429 CB 1.109 12 residues pruned to eliminate duplicates Z: 9 6.250 1.305 0.419 0.639 1.000 0.250 CB 1.048 5 residues pruned to eliminate duplicates Z: 6 5.761 1.754 0.311 0.357 1.000 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 12 5.858 1.757 0.259 0.240 0.909 0.273 CB 1.187 24 residues pruned to eliminate duplicates Z: 11 8.388 1.870 0.345 0.434 0.800 0.400 CB 1.412 11 residues pruned to eliminate duplicates Z: 13 6.074 1.769 0.307 0.373 0.667 0.167 CB 1.303 13 residues pruned to eliminate duplicates Z: 15 10.027 1.812 0.357 0.405 0.857 0.357 CB 1.405 16 residues pruned to eliminate duplicates Z: 8 7.498 1.858 0.402 0.594 1.000 0.429 CB 0.994 8 residues pruned to eliminate duplicates Z: 7 5.419 1.875 0.446 0.538 1.000 0.500 CB 0.786 7 residues pruned to eliminate duplicates Z: 6 5.506 1.655 0.576 0.608 0.800 0.600 N 1.066 Z: 18 7.100 1.822 0.363 0.420 0.765 0.412 CB 0.986 11 residues pruned to eliminate duplicates Z: 9 4.975 1.830 0.579 0.700 0.750 0.125 CB 0.676 9 residues pruned to eliminate duplicates Z: 6 3.450 1.872 0.166 0.337 0.600 0.200 CB 1.408 Z: 6 3.707 1.825 0.365 0.369 0.600 0.000 CB 1.276 6 residues pruned to eliminate duplicates Z: 11 5.707 1.797 0.156 0.578 0.800 0.100 CB 1.007 17 residues pruned to eliminate duplicates Z: 7 3.222 1.792 0.058 0.519 0.667 0.333 CB 1.022 Z: 9 4.643 1.249 0.401 0.641 0.875 0.625 N 0.940 Z: 6 4.417 1.720 0.183 0.601 0.800 0.800 CB 1.102 6 residues pruned to eliminate duplicates Z: 11 4.798 1.667 0.267 0.352 0.800 0.400 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 5.380 1.493 0.224 0.547 1.000 0.600 N 1.257 6 residues pruned to eliminate duplicates Z: 9 2.658 1.509 0.420 0.250 0.625 0.125 CB 0.935 9 residues pruned to eliminate duplicates Z: 14 11.393 2.171 -0.027 0.693 0.846 0.462 CB 1.481 32 residues pruned to eliminate duplicates Z: 8 10.756 2.255 -0.040 0.582 1.000 0.286 CB 1.735 8 residues pruned to eliminate duplicates Z: 9 18.362 2.218 0.369 0.745 1.000 0.375 N 1.717 11 residues pruned to eliminate duplicates Z: 9 11.708 2.158 0.315 0.704 0.875 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 11 8.871 1.957 0.202 0.548 0.900 0.300 N 1.264 11 residues pruned to eliminate duplicates Z: 11 18.390 2.255 0.351 0.762 0.900 0.500 CB 1.680 9 residues pruned to eliminate duplicates Z: 12 11.930 2.010 0.229 0.814 0.909 0.636 CB 1.219 12 residues pruned to eliminate duplicates Z: 11 13.242 2.239 0.122 0.732 0.800 0.500 CB 1.692 11 residues pruned to eliminate duplicates Z: 13 13.641 2.173 0.124 0.672 0.917 0.500 CB 1.500 13 residues pruned to eliminate duplicates Z: 11 19.567 2.255 0.309 0.760 1.000 0.400 CB 1.663 13 residues pruned to eliminate duplicates Z: 11 9.687 1.822 0.343 0.800 0.900 0.700 CB 1.070 10 residues pruned to eliminate duplicates Z: 6 13.808 1.913 0.897 0.763 1.000 0.800 N 1.347 Z: 8 6.971 2.035 0.363 0.628 0.571 0.286 N 1.474 8 residues pruned to eliminate duplicates Z: 6 12.148 2.150 0.734 0.649 0.800 0.600 CB 1.587 7 residues pruned to eliminate duplicates Z: 17 12.832 1.927 0.638 0.534 0.688 0.562 CB 1.429 23 residues pruned to eliminate duplicates Z: 8 9.254 1.990 0.293 0.713 0.714 0.571 N 1.568 8 residues pruned to eliminate duplicates Z: 19 12.131 1.911 0.390 0.459 0.778 0.389 CB 1.443 23 residues pruned to eliminate duplicates Z: 7 5.489 1.981 0.462 0.629 0.667 0.667 CB 1.028 7 residues pruned to eliminate duplicates Z: 15 9.353 1.853 0.447 0.530 0.714 0.357 CB 1.268 15 residues pruned to eliminate duplicates Z: 14 11.798 1.863 0.692 0.478 0.846 0.385 CB 1.255 14 residues pruned to eliminate duplicates Z: 15 6.872 1.912 0.337 0.179 0.857 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 8 5.712 1.788 0.816 0.403 0.714 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 13 8.947 1.828 0.574 0.381 0.750 0.500 CB 1.359 13 residues pruned to eliminate duplicates Z: 9 6.993 1.664 0.633 0.458 0.875 0.500 CB 1.085 9 residues pruned to eliminate duplicates Z: 17 12.004 1.774 0.713 0.489 0.750 0.438 CB 1.331 17 residues pruned to eliminate duplicates Z: 13 6.241 1.471 0.434 0.499 0.833 0.583 CB 1.026 10 residues pruned to eliminate duplicates Z: 11 11.775 1.835 0.253 0.603 1.000 0.700 O 1.467 17 residues pruned to eliminate duplicates Z: 11 13.437 1.937 0.431 0.588 0.900 0.700 CB 1.565 10 residues pruned to eliminate duplicates Z: 6 3.356 1.453 0.171 0.788 0.800 0.800 N 0.856 2 residues pruned to eliminate duplicates Z: 6 3.333 1.470 0.139 0.811 0.800 0.800 N 0.849 6 residues pruned to eliminate duplicates Z: 8 6.912 1.687 1.041 0.713 1.000 0.429 CB 0.626 8 residues pruned to eliminate duplicates Z: 9 6.360 1.406 0.659 0.672 0.750 0.250 N 1.096 9 residues pruned to eliminate duplicates Z: 9 7.688 1.842 0.722 0.447 0.750 0.125 CB 1.207 9 residues pruned to eliminate duplicates Z: 8 10.524 2.000 0.732 0.636 0.714 0.286 CB 1.415 14 residues pruned to eliminate duplicates Z: 11 11.976 1.865 0.735 0.728 0.800 0.400 CB 1.191 11 residues pruned to eliminate duplicates Z: 8 11.212 1.906 0.713 0.677 0.857 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 10 10.846 1.925 0.732 0.431 0.778 0.444 CB 1.497 10 residues pruned to eliminate duplicates Z: 10 9.259 1.875 0.698 0.605 0.667 0.556 N 1.315 10 residues pruned to eliminate duplicates Z: 9 12.166 1.993 0.865 0.670 0.750 0.250 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 4.203 1.612 0.452 0.381 0.714 0.000 N 1.078 Z: 7 5.822 1.596 0.383 0.679 0.833 0.333 O 1.095 14 residues pruned to eliminate duplicates Z: 7 3.182 1.512 0.232 0.441 0.667 0.333 O 1.112 7 residues pruned to eliminate duplicates Z: 9 5.221 1.838 0.353 0.478 0.750 0.500 CB 1.011 5 residues pruned to eliminate duplicates Z: 10 3.785 1.722 0.543 0.268 0.556 0.556 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 8.604 1.774 0.472 0.505 0.800 0.700 CB 1.296 12 residues pruned to eliminate duplicates Z: 8 6.983 1.491 0.900 0.640 0.857 0.714 N 0.954 Z: 6 7.505 1.556 0.446 0.830 1.000 1.000 N 1.122 7 residues pruned to eliminate duplicates Z: 8 5.237 1.469 0.401 0.780 0.857 0.857 N 0.877 8 residues pruned to eliminate duplicates Z: 8 4.668 1.540 0.547 0.315 0.857 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 14 6.286 1.569 0.278 0.501 0.846 0.615 CB 1.027 13 residues pruned to eliminate duplicates Z: 8 8.025 1.585 0.541 0.666 1.000 0.571 CB 1.065 8 residues pruned to eliminate duplicates 423 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 7 D: 6 E: 6 F: 12 G: 8 H: 7 I: 14 J: 13 K: 6 L: 7 M: 6 N: 10 O: 11 P: 11 Q: 10 R: 9 S: 7 T: 8 U: 9 V: 9 W: 13 X: 10 Y: 10 Z: 18 Z: 7 Z: 8 Z: 11 Z: 11 Z: 15 Z: 12 Z: 27 Z: 11 Z: 12 Z: 24 Z: 11 Z: 8 Z: 11 Z: 8 CC for partial structure against native data = 13.23 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.452, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.716 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.739 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.570, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4308 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 920 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.703 2.046 0.475 0.840 1.000 0.500 CB 1.478 B: 11 6.580 1.584 1.098 0.299 0.700 0.200 CB 1.119 C: 13 18.103 2.108 0.495 0.813 0.833 0.750 CB 1.515 13 residues pruned to eliminate duplicates D: 14 20.138 1.966 0.861 0.773 0.923 0.692 CB 1.299 14 residues pruned to eliminate duplicates E: 14 23.174 1.968 0.746 0.856 1.000 0.692 CB 1.380 14 residues pruned to eliminate duplicates F: 14 8.559 1.823 0.116 0.456 0.846 0.615 N 1.442 G: 15 9.384 1.832 0.138 0.543 0.929 0.429 CB 1.242 16 residues pruned to eliminate duplicates H: 8 7.586 1.939 0.540 0.594 0.714 0.429 N 1.229 I: 6 5.248 1.735 0.175 0.602 0.800 0.400 CB 1.305 J: 8 7.244 2.211 0.458 0.293 0.571 0.429 O 1.874 K: 15 11.212 1.526 0.526 0.678 0.929 0.643 CB 1.176 L: 9 9.524 1.691 0.726 0.674 0.750 0.375 CB 1.310 M: 6 5.471 1.745 0.204 0.704 1.000 0.400 O 0.968 N: 14 7.951 1.908 0.380 0.370 0.769 0.538 CB 1.252 O: 10 11.872 2.231 0.076 0.596 1.000 0.778 CB 1.504 P: 12 9.513 1.986 0.346 0.477 0.818 0.364 CB 1.342 12 residues pruned to eliminate duplicates Q: 17 10.660 1.918 0.185 0.571 0.812 0.500 CB 1.347 14 residues pruned to eliminate duplicates R: 7 3.766 1.652 0.188 0.447 0.667 0.333 CB 1.241 S: 7 6.327 1.991 0.383 0.364 0.667 0.333 CB 1.629 T: 6 8.442 1.726 0.371 0.771 1.000 0.800 CB 1.256 U: 9 6.962 1.922 0.121 0.695 0.875 0.500 CB 1.092 V: 12 10.026 2.034 -0.052 0.579 1.000 0.727 CB 1.453 12 residues pruned to eliminate duplicates W: 10 12.268 1.827 0.633 0.789 0.778 0.556 CB 1.368 X: 12 5.028 1.787 0.436 0.310 0.636 0.364 CB 1.146 Y: 11 3.070 1.535 0.156 0.245 0.700 0.300 CB 1.049 Z: 6 5.697 1.847 0.428 0.674 0.600 0.600 N 1.372 6 residues pruned to eliminate duplicates Z: 9 5.187 1.961 0.307 0.643 0.750 0.375 CB 0.835 Z: 9 3.867 1.883 -0.032 0.412 0.750 0.250 CB 1.096 Z: 15 21.114 1.885 0.651 0.776 1.000 0.500 CB 1.421 14 residues pruned to eliminate duplicates Z: 8 10.876 1.732 0.706 0.731 0.857 0.857 N 1.319 8 residues pruned to eliminate duplicates Z: 12 13.972 2.038 0.207 0.595 1.000 0.636 CB 1.563 11 residues pruned to eliminate duplicates Z: 9 3.929 1.659 0.224 0.364 0.750 0.250 CB 1.056 Z: 12 3.752 1.841 0.029 0.268 0.818 0.182 CB 0.951 9 residues pruned to eliminate duplicates Z: 10 10.993 2.110 0.339 0.573 0.889 0.444 CB 1.359 10 residues pruned to eliminate duplicates Z: 9 7.718 1.976 0.599 0.422 0.625 0.375 CB 1.498 7 residues pruned to eliminate duplicates Z: 12 10.900 1.881 0.376 0.513 0.909 0.364 CB 1.379 Z: 8 8.568 1.782 0.632 0.816 1.000 0.857 CB 0.846 Z: 8 7.080 1.929 0.406 0.408 0.857 0.429 N 1.268 7 1.775 1.639 0.286 0.307 0.833 0.667 CB 0.511 ? Z: 12 10.454 2.012 0.219 0.541 0.909 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 13 5.844 1.867 0.232 0.259 0.750 0.250 CB 1.289 11 residues pruned to eliminate duplicates Z: 6 3.727 1.427 0.554 0.462 0.800 0.400 CB 0.977 Z: 9 12.437 1.830 0.956 0.739 0.750 0.500 CB 1.322 9 residues pruned to eliminate duplicates Z: 6 5.462 1.719 0.978 0.394 0.800 0.600 N 1.003 Z: 9 9.520 1.804 0.414 0.699 1.000 0.625 CB 1.101 9 residues pruned to eliminate duplicates Z: 6 3.586 1.779 0.337 0.723 0.800 0.600 CB 0.689 5 residues pruned to eliminate duplicates Z: 10 18.112 1.946 0.537 0.767 1.000 0.667 CB 1.593 Z: 11 14.798 1.705 0.736 0.848 0.900 0.600 CB 1.303 9 residues pruned to eliminate duplicates Z: 7 17.075 2.061 1.011 0.847 0.833 0.667 CB 1.498 9 residues pruned to eliminate duplicates Z: 13 12.868 2.068 0.153 0.736 1.000 0.583 CB 1.259 7 residues pruned to eliminate duplicates Z: 10 11.973 1.824 0.566 0.618 0.889 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 9 7.893 1.905 0.265 0.505 0.750 0.375 CB 1.536 Z: 14 25.257 2.004 0.553 0.847 1.000 0.846 CB 1.671 13 residues pruned to eliminate duplicates Z: 6 7.195 1.648 0.768 0.639 0.800 0.600 CB 1.212 Z: 7 5.496 1.778 0.564 0.462 0.667 0.667 CB 1.259 Z: 7 6.239 1.752 0.044 0.681 0.833 0.667 CB 1.414 Z: 7 6.432 1.914 -0.022 0.793 1.000 0.833 CB 1.086 Z: 15 6.527 1.906 0.191 0.361 0.786 0.357 CB 1.136 Z: 6 2.521 2.125 -0.464 0.796 0.800 0.800 CB 0.956 6 residues pruned to eliminate duplicates Z: 11 10.009 1.865 0.259 0.671 0.900 0.400 CB 1.279 9 residues pruned to eliminate duplicates Z: 12 9.007 1.667 0.147 0.837 1.000 0.818 CB 1.062 9 residues pruned to eliminate duplicates Z: 6 7.138 1.761 0.253 0.692 1.000 0.800 CB 1.214 6 residues pruned to eliminate duplicates Z: 10 13.748 1.773 0.667 0.755 1.000 0.889 CB 1.236 Z: 7 8.068 1.729 0.590 0.379 1.000 0.500 CB 1.363 Z: 10 6.666 1.753 0.702 0.498 0.667 0.333 CB 1.119 Z: 10 10.135 1.787 0.507 0.838 0.889 0.667 CB 1.055 10 residues pruned to eliminate duplicates Z: 6 3.160 1.611 0.477 0.212 0.800 0.400 CB 1.044 Z: 7 8.437 1.726 0.488 0.621 0.833 0.500 CB 1.435 Z: 6 2.737 1.985 0.626 0.295 0.600 0.400 CB 0.795 Z: 6 6.090 1.887 -0.038 0.805 0.800 0.800 CB 1.437 Z: 7 4.058 1.687 0.203 0.417 0.667 0.500 N 1.336 7 residues pruned to eliminate duplicates Z: 7 6.419 1.765 0.193 0.642 0.833 0.667 CB 1.307 Z: 12 12.291 1.956 0.302 0.531 1.000 0.727 CB 1.411 12 residues pruned to eliminate duplicates Z: 7 4.777 1.801 0.270 0.364 0.833 0.333 CB 1.184 7 residues pruned to eliminate duplicates Z: 11 11.554 1.778 0.381 0.813 1.000 0.800 CB 1.133 11 residues pruned to eliminate duplicates Z: 17 10.353 1.822 0.392 0.420 0.875 0.625 CB 1.268 Z: 8 10.540 1.925 0.399 0.716 0.857 0.286 CB 1.419 10 residues pruned to eliminate duplicates Z: 6 4.694 1.800 0.375 0.463 0.600 0.600 N 1.467 Z: 7 4.017 1.892 0.182 0.342 0.667 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 9 6.053 1.701 0.542 0.295 0.750 0.500 CB 1.369 8 1.515 1.393 0.573 0.437 0.714 0.429 CB 0.390 ? Z: 7 5.065 1.888 0.786 0.405 0.667 0.500 CB 1.016 Z: 7 4.461 1.701 0.042 0.417 0.833 0.333 CB 1.345 Z: 7 6.447 2.058 0.866 0.763 0.833 0.833 CB 0.651 Z: 7 5.592 1.394 0.812 0.806 0.667 0.333 N 1.038 Z: 6 3.969 1.494 0.546 0.299 0.800 0.400 CB 1.202 Z: 6 4.198 1.743 0.363 0.732 1.000 0.600 CB 0.641 Z: 11 11.350 1.775 0.432 0.802 0.900 0.600 CB 1.205 11 residues pruned to eliminate duplicates Z: 6 12.523 1.650 0.877 0.847 1.000 0.800 N 1.343 6 residues pruned to eliminate duplicates Z: 6 2.671 1.662 0.204 0.650 0.800 0.600 CB 0.649 Z: 7 3.204 1.880 -0.005 0.325 0.667 0.500 CB 1.272 Z: 8 4.212 1.533 0.580 0.494 0.714 0.429 CB 0.926 Z: 7 3.989 1.695 0.025 0.517 1.000 0.333 CB 0.921 6 residues pruned to eliminate duplicates Z: 11 7.856 1.897 0.461 0.346 0.800 0.500 CB 1.325 8 residues pruned to eliminate duplicates Z: 12 4.766 1.670 0.622 0.457 0.545 0.364 CB 1.017 Z: 8 2.949 1.433 0.498 0.257 0.714 0.429 N 0.960 Z: 6 6.211 1.653 0.852 0.604 0.600 0.400 O 1.370 Z: 10 8.161 1.784 0.333 0.444 0.889 0.333 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 2.853 2.113 -0.013 0.245 0.429 0.286 CB 1.619 Z: 10 7.007 1.495 0.351 0.753 0.778 0.667 CB 1.186 Z: 9 8.774 1.670 0.802 0.798 0.875 0.750 CB 0.907 Z: 6 2.415 1.557 0.165 0.336 0.800 0.400 N 0.889 Z: 6 3.815 1.692 0.524 0.396 1.000 0.400 CB 0.739 Z: 7 5.213 1.643 0.521 0.404 0.833 0.333 CB 1.131 7 residues pruned to eliminate duplicates Z: 12 11.698 1.769 0.612 0.770 0.909 0.636 CB 1.071 9 residues pruned to eliminate duplicates Z: 12 8.944 1.898 0.482 0.460 0.818 0.636 CB 1.220 17 residues pruned to eliminate duplicates Z: 10 7.911 1.622 0.142 0.790 1.000 0.667 CB 1.104 Z: 11 12.984 1.832 0.277 0.795 1.000 0.800 CB 1.354 Z: 7 6.910 1.784 0.358 0.468 0.833 0.500 N 1.443 Z: 6 8.413 1.765 0.987 0.710 1.000 0.800 CB 0.887 5 residues pruned to eliminate duplicates Z: 7 2.696 1.520 0.627 0.252 0.667 0.500 CB 0.888 Z: 8 3.937 1.717 0.501 0.390 0.714 0.429 CB 0.909 Z: 11 10.878 2.085 0.277 0.507 0.900 0.500 CB 1.425 11 residues pruned to eliminate duplicates Z: 6 4.346 1.863 0.273 0.421 0.600 0.400 N 1.482 6 residues pruned to eliminate duplicates Z: 9 6.016 1.635 0.199 0.607 0.875 0.375 CB 1.120 Z: 8 8.117 1.920 0.683 0.612 0.571 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 6 2.841 1.629 0.640 0.367 0.600 0.600 CB 0.914 Z: 7 5.562 1.376 0.882 0.783 0.833 0.333 N 0.820 Z: 20 12.327 1.870 0.409 0.521 0.842 0.526 CB 1.249 20 residues pruned to eliminate duplicates 6 1.759 1.318 0.271 0.440 0.800 0.400 O 0.624 ? Z: 8 13.643 1.967 0.342 0.810 1.000 1.000 CB 1.491 8 residues pruned to eliminate duplicates Z: 7 8.088 2.119 0.112 0.662 0.833 0.500 CB 1.448 7 residues pruned to eliminate duplicates Z: 6 2.391 1.841 -0.245 0.589 0.800 0.600 CB 0.883 Z: 10 6.498 2.046 -0.010 0.584 0.778 0.444 CB 1.268 10 residues pruned to eliminate duplicates Z: 7 6.322 1.807 0.554 0.721 0.667 0.333 CB 1.128 Z: 6 3.885 1.368 0.359 0.825 0.800 0.800 CB 0.881 Z: 10 9.990 1.837 0.598 0.615 0.778 0.444 N 1.309 11 residues pruned to eliminate duplicates Z: 12 9.237 1.776 0.633 0.777 0.909 0.545 CB 0.827 Z: 11 15.606 1.822 0.475 0.718 1.000 0.500 CB 1.508 10 residues pruned to eliminate duplicates Z: 7 8.225 1.558 0.464 0.834 1.000 0.833 O 1.103 Z: 9 8.611 1.774 0.344 0.778 0.875 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 11 9.866 1.829 0.394 0.520 1.000 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 6.607 1.890 0.397 0.414 0.714 0.286 CB 1.448 Z: 8 2.358 1.548 0.317 0.478 0.714 0.714 CB 0.625 Z: 7 5.444 2.060 0.011 0.475 0.833 0.500 CB 1.313 4 residues pruned to eliminate duplicates Z: 8 2.445 1.748 0.065 0.172 0.714 0.286 CB 1.033 Z: 10 11.953 1.950 0.183 0.746 1.000 0.667 CB 1.386 13 residues pruned to eliminate duplicates Z: 8 2.440 1.644 0.395 0.374 0.714 0.429 CB 0.644 Z: 7 4.828 1.709 -0.072 0.488 1.000 0.667 CB 1.257 6 residues pruned to eliminate duplicates Z: 8 7.109 1.964 0.363 0.627 0.714 0.571 CB 1.247 19 residues pruned to eliminate duplicates Z: 7 4.431 1.834 0.365 0.367 0.833 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 8 5.495 1.946 0.532 0.475 0.714 0.429 N 1.000 Z: 6 9.183 1.863 0.733 0.696 1.000 0.600 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 9.125 1.723 0.962 0.613 0.667 0.500 O 1.485 Z: 9 5.666 1.925 0.239 0.651 1.000 0.625 CB 0.730 9 residues pruned to eliminate duplicates Z: 7 7.235 1.649 0.856 0.644 0.833 0.500 CB 1.012 7 residues pruned to eliminate duplicates Z: 6 3.941 1.653 0.218 0.456 0.800 0.400 N 1.145 Z: 10 4.295 1.526 0.384 0.385 0.667 0.333 N 1.149 6 1.499 1.543 0.368 0.292 0.800 0.800 CB 0.501 ? Z: 6 6.914 1.744 0.741 0.644 1.000 0.600 CB 0.890 6 residues pruned to eliminate duplicates Z: 10 10.150 1.854 0.470 0.822 1.000 0.667 CB 0.939 Z: 8 4.069 1.715 0.135 0.400 0.714 0.571 O 1.228 Z: 9 5.908 1.726 0.412 0.731 0.875 0.625 CB 0.796 9 residues pruned to eliminate duplicates Z: 13 3.617 1.581 0.132 0.226 0.750 0.250 CB 1.072 Z: 9 7.568 1.788 0.021 0.866 1.000 0.875 CB 1.073 9 residues pruned to eliminate duplicates Z: 6 3.571 1.681 0.226 0.429 0.600 0.400 C 1.391 Z: 9 7.196 1.574 0.471 0.648 1.000 0.250 CB 0.957 Z: 11 6.336 1.648 0.449 0.568 0.800 0.500 CB 0.983 Z: 10 8.778 1.865 0.047 0.653 0.889 0.778 CB 1.462 10 residues pruned to eliminate duplicates Z: 12 7.390 1.498 0.153 0.827 1.000 0.727 CB 0.972 Z: 10 7.180 1.806 0.343 0.421 0.778 0.556 CB 1.378 Z: 6 4.810 1.724 0.354 0.589 0.800 0.600 N 1.058 Z: 6 6.923 1.608 0.944 0.538 0.800 0.600 CB 1.193 Z: 6 4.503 1.644 0.107 0.676 0.800 0.600 CB 1.177 Z: 7 9.468 1.685 0.479 0.700 1.000 0.667 N 1.293 7 residues pruned to eliminate duplicates Z: 11 8.908 1.762 0.213 0.812 0.900 0.800 CB 1.116 11 residues pruned to eliminate duplicates Z: 13 11.401 1.639 0.582 0.757 0.833 0.500 CB 1.212 15 residues pruned to eliminate duplicates Z: 7 4.498 1.490 0.145 0.591 1.000 0.500 CB 0.987 Z: 7 5.259 1.922 -0.095 0.773 1.000 0.333 CB 0.970 Z: 10 11.004 1.970 0.436 0.709 0.778 0.667 N 1.378 10 residues pruned to eliminate duplicates Z: 6 4.556 1.780 0.079 0.662 0.800 0.800 CB 1.142 Z: 7 3.024 1.401 0.714 0.251 0.667 0.500 CB 1.027 Z: 14 7.463 1.780 0.354 0.382 0.692 0.308 CB 1.406 Z: 7 3.086 1.516 0.890 0.314 0.500 0.500 N 1.080 Z: 6 3.236 1.298 0.523 0.697 0.800 0.800 N 0.765 Z: 12 12.302 1.669 0.609 0.897 1.000 1.000 CB 0.988 10 residues pruned to eliminate duplicates Z: 7 2.840 1.404 0.622 0.363 0.833 0.333 CB 0.708 Z: 8 2.570 1.760 0.441 0.249 0.714 0.286 CB 0.716 8 residues pruned to eliminate duplicates Z: 6 8.864 1.904 0.600 0.746 1.000 0.600 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 5.792 1.973 0.152 0.417 0.833 0.333 CB 1.360 7 residues pruned to eliminate duplicates Z: 10 8.455 1.635 0.297 0.888 1.000 1.000 CB 0.958 Z: 11 14.742 1.938 0.635 0.669 0.900 0.400 N 1.398 11 residues pruned to eliminate duplicates Z: 6 3.361 1.360 -0.010 0.842 1.000 1.000 O 0.831 Z: 13 9.372 1.944 0.221 0.724 0.833 0.667 CB 1.117 20 residues pruned to eliminate duplicates Z: 8 4.602 1.495 0.503 0.727 0.714 0.571 N 0.883 8 residues pruned to eliminate duplicates Z: 8 7.573 1.687 0.181 0.872 0.857 0.429 CB 1.221 Z: 16 4.429 1.710 0.430 0.209 0.600 0.133 N 1.100 13 residues pruned to eliminate duplicates Z: 9 4.910 1.834 0.042 0.449 0.750 0.375 CB 1.276 6 residues pruned to eliminate duplicates Z: 9 11.078 1.952 0.191 0.825 1.000 0.625 N 1.273 Z: 6 2.615 1.533 0.060 0.705 0.600 0.600 CB 0.995 9 1.436 1.470 0.119 0.112 0.750 0.500 CB 0.672 ? Z: 12 5.812 1.774 0.196 0.393 0.818 0.545 CB 1.131 11 residues pruned to eliminate duplicates Z: 11 9.772 1.784 0.774 0.779 0.900 0.700 CB 0.849 11 residues pruned to eliminate duplicates Z: 6 2.580 1.518 0.325 0.460 0.600 0.600 N 0.996 Z: 9 8.527 1.745 0.739 0.648 0.750 0.750 CB 1.154 9 residues pruned to eliminate duplicates Z: 18 6.577 1.671 0.297 0.243 0.824 0.412 CB 1.203 18 residues pruned to eliminate duplicates Z: 8 8.304 1.757 0.593 0.789 0.857 0.571 N 1.015 8 residues pruned to eliminate duplicates Z: 6 6.779 1.667 0.417 0.717 1.000 0.600 O 1.055 Z: 6 4.215 1.572 0.282 0.496 0.800 0.400 N 1.173 6 1.983 1.683 0.480 0.300 0.600 0.400 CB 0.742 ? Z: 10 11.049 1.738 0.357 0.784 1.000 0.889 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 5.574 1.710 0.316 0.535 0.778 0.333 CB 1.025 Z: 6 3.312 1.197 0.396 0.682 1.000 0.800 CB 0.750 Z: 7 8.666 1.785 0.842 0.550 0.833 0.667 CB 1.230 Z: 9 5.517 1.891 0.081 0.622 0.625 0.250 N 1.360 Z: 8 13.220 1.943 0.623 0.764 0.857 0.714 N 1.463 10 residues pruned to eliminate duplicates Z: 12 9.565 1.898 0.154 0.561 0.909 0.545 CB 1.365 10 residues pruned to eliminate duplicates 6 1.297 1.568 0.552 0.101 0.600 0.200 CB 0.662 ? Z: 9 3.374 1.542 0.253 0.180 0.875 0.375 CB 1.038 9 residues pruned to eliminate duplicates Z: 11 11.302 1.778 0.409 0.834 1.000 0.700 CB 1.070 11 residues pruned to eliminate duplicates Z: 14 21.176 2.025 0.598 0.833 1.000 0.846 CB 1.362 14 residues pruned to eliminate duplicates Z: 11 11.836 1.910 0.316 0.716 1.000 0.500 N 1.224 12 residues pruned to eliminate duplicates 8 1.979 1.590 -0.087 0.090 0.857 0.571 O 1.019 ? Z: 6 10.585 1.787 0.416 0.750 1.000 0.600 CB 1.496 6 residues pruned to eliminate duplicates Z: 7 4.389 1.963 0.062 0.569 0.833 0.500 CB 0.965 7 residues pruned to eliminate duplicates 6 1.631 1.838 -0.079 0.489 0.600 0.400 CB 0.726 ? Z: 18 9.522 1.704 0.465 0.389 0.941 0.412 N 1.106 18 residues pruned to eliminate duplicates Z: 12 11.766 1.723 0.702 0.711 0.909 0.636 CB 1.099 12 residues pruned to eliminate duplicates Z: 6 3.432 1.580 0.329 0.300 1.000 0.600 CB 0.914 Z: 6 2.083 1.453 -0.329 0.433 0.800 0.600 CB 1.280 Z: 6 3.348 1.308 0.449 0.484 0.800 0.800 CA 1.004 Z: 11 14.612 2.076 0.379 0.522 1.000 0.500 CB 1.579 12 residues pruned to eliminate duplicates Z: 8 2.019 1.741 0.124 0.249 0.571 0.429 CB 0.911 Z: 11 5.024 1.849 0.047 0.554 0.800 0.500 CB 0.972 Z: 7 3.591 1.722 0.037 0.338 1.000 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 2.702 1.282 0.258 0.544 0.800 0.600 CB 0.897 6 residues pruned to eliminate duplicates Z: 7 3.531 1.627 -0.046 0.424 0.833 0.500 CB 1.206 7 residues pruned to eliminate duplicates Z: 6 3.109 0.989 0.769 0.716 1.000 0.800 CB 0.654 Z: 13 10.088 1.829 0.302 0.819 0.833 0.750 CB 1.113 13 residues pruned to eliminate duplicates Z: 8 4.540 1.360 0.604 0.428 0.857 0.571 CB 0.988 Z: 6 2.474 1.485 0.334 0.413 0.800 0.600 CB 0.764 Z: 12 5.053 1.776 0.169 0.393 0.818 0.636 N 1.005 12 residues pruned to eliminate duplicates Z: 7 3.534 1.605 0.401 0.251 0.667 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 7 5.205 1.382 0.789 0.546 0.833 0.667 N 0.986 Z: 9 7.333 1.630 0.433 0.790 1.000 0.625 CB 0.861 9 residues pruned to eliminate duplicates Z: 8 4.464 1.619 0.310 0.281 0.857 0.286 CB 1.187 Z: 7 2.029 1.638 0.326 0.237 0.500 0.333 CB 1.036 Z: 6 2.685 1.310 0.628 0.419 0.800 0.400 N 0.765 Z: 7 3.220 1.523 0.220 0.511 0.833 0.667 CB 0.840 7 residues pruned to eliminate duplicates Z: 11 6.662 1.613 0.399 0.379 0.800 0.500 CB 1.328 11 residues pruned to eliminate duplicates Z: 6 4.420 1.697 0.139 0.527 1.000 0.400 CB 0.996 Z: 9 7.365 1.950 0.381 0.577 0.875 0.625 CB 1.026 9 residues pruned to eliminate duplicates Z: 9 4.070 1.543 0.500 0.439 0.750 0.500 CB 0.883 9 residues pruned to eliminate duplicates Z: 7 3.540 1.622 0.014 0.577 1.000 0.833 CB 0.816 Z: 8 4.114 1.352 0.569 0.423 0.857 0.286 CB 0.927 8 1.987 1.314 0.756 0.285 0.714 0.571 CB 0.581 ? Z: 6 3.529 1.334 0.924 0.471 0.800 0.800 CB 0.791 Z: 7 4.660 1.307 0.691 0.511 1.000 0.333 N 0.852 Z: 11 10.457 1.931 0.172 0.847 0.800 0.500 CB 1.356 19 residues pruned to eliminate duplicates Z: 10 3.143 1.690 0.363 0.229 0.778 0.444 CB 0.802 Z: 8 9.064 1.789 0.410 0.626 0.857 0.714 CB 1.408 Z: 7 2.949 1.624 0.200 0.248 0.667 0.333 O 1.240 7 residues pruned to eliminate duplicates Z: 11 5.327 1.708 0.805 0.550 0.800 0.500 CB 0.650 6 1.920 1.359 0.357 0.371 0.600 0.400 CB 0.891 ? Z: 8 6.545 1.856 0.485 0.269 0.857 0.571 CB 1.362 Z: 12 5.371 1.576 0.436 0.385 0.727 0.273 CB 1.112 Z: 14 7.381 1.748 0.437 0.395 0.769 0.462 CB 1.184 Z: 8 12.833 1.800 0.494 0.776 1.000 0.857 O 1.413 4 residues pruned to eliminate duplicates 7 0.950 1.391 0.152 0.271 0.833 0.333 CB 0.376 ? Z: 8 3.334 1.286 0.643 0.345 0.857 0.571 N 0.823 Z: 10 5.251 1.666 0.252 0.272 0.889 0.444 N 1.223 10 residues pruned to eliminate duplicates Z: 6 2.441 1.154 0.445 0.471 0.800 0.200 N 0.843 Z: 10 5.568 1.668 0.369 0.718 0.667 0.444 CB 1.001 10 residues pruned to eliminate duplicates Z: 9 5.567 1.699 0.411 0.749 0.875 0.625 CB 0.751 8 residues pruned to eliminate duplicates Z: 10 8.887 1.944 0.526 0.327 0.778 0.333 N 1.553 11 residues pruned to eliminate duplicates 6 1.023 1.260 0.600 0.100 0.400 0.400 N 0.946 ? Z: 11 12.162 2.114 0.085 0.508 1.000 0.800 CB 1.663 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 7.456 1.881 0.194 0.425 1.000 0.600 N 1.605 8 residues pruned to eliminate duplicates Z: 6 6.009 1.637 0.430 0.546 0.800 0.600 O 1.372 6 residues pruned to eliminate duplicates Z: 6 5.310 1.792 0.186 0.300 1.000 0.400 O 1.397 5 residues pruned to eliminate duplicates Z: 9 3.774 1.547 0.300 0.632 0.875 0.625 CB 0.670 Z: 8 3.270 1.570 0.632 0.644 0.714 0.571 CB 0.590 8 residues pruned to eliminate duplicates Z: 12 3.743 1.596 0.670 0.299 0.727 0.273 CB 0.728 22 residues pruned to eliminate duplicates Z: 7 3.723 1.568 0.413 0.265 0.667 0.333 N 1.346 Z: 7 7.623 1.693 0.593 0.467 1.000 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 5.103 1.893 0.364 0.380 0.800 0.000 O 1.255 6 residues pruned to eliminate duplicates Z: 10 13.658 2.098 0.339 0.636 0.889 0.444 CB 1.605 10 residues pruned to eliminate duplicates Z: 9 9.625 2.113 0.080 0.679 0.875 0.375 CB 1.445 9 residues pruned to eliminate duplicates Z: 10 11.173 2.099 0.137 0.633 1.000 0.333 CB 1.377 10 residues pruned to eliminate duplicates Z: 10 10.590 2.070 0.157 0.632 1.000 0.444 CB 1.301 10 residues pruned to eliminate duplicates Z: 14 8.394 1.873 0.174 0.465 0.846 0.385 CB 1.297 14 residues pruned to eliminate duplicates 6 1.541 1.401 0.676 0.221 0.600 0.200 N 0.678 ? Z: 10 8.752 1.850 0.214 0.547 1.000 0.444 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 2.061 1.670 0.171 0.418 0.600 0.000 CB 0.856 6 residues pruned to eliminate duplicates Z: 10 6.650 1.912 0.309 0.427 0.778 0.222 CB 1.228 10 residues pruned to eliminate duplicates Z: 6 4.640 1.711 0.239 0.396 1.000 0.600 CB 1.092 5 residues pruned to eliminate duplicates Z: 7 2.488 1.363 0.235 0.390 0.833 0.500 O 0.814 9 residues pruned to eliminate duplicates Z: 7 3.782 1.441 0.323 0.371 0.833 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 15 7.347 1.881 0.398 0.365 0.714 0.500 CB 1.208 15 residues pruned to eliminate duplicates Z: 15 5.830 1.896 0.299 0.299 0.643 0.214 CB 1.232 15 residues pruned to eliminate duplicates Z: 10 6.293 1.875 0.136 0.292 0.889 0.333 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 7.498 1.889 0.221 0.337 0.800 0.400 N 1.535 11 residues pruned to eliminate duplicates Z: 12 6.171 1.845 0.067 0.286 0.818 0.273 CB 1.469 12 residues pruned to eliminate duplicates Z: 13 7.268 1.848 0.142 0.291 0.833 0.417 CB 1.508 13 residues pruned to eliminate duplicates Z: 9 8.946 1.932 0.278 0.397 0.875 0.375 CB 1.633 9 residues pruned to eliminate duplicates Z: 6 2.980 1.427 0.283 0.378 0.800 0.600 N 1.037 Z: 6 4.290 1.681 0.485 0.298 0.800 0.400 N 1.204 6 residues pruned to eliminate duplicates Z: 6 4.722 1.709 0.399 0.345 0.800 0.400 N 1.308 7 residues pruned to eliminate duplicates Z: 7 3.962 1.342 1.101 0.309 0.833 0.167 N 0.851 7 residues pruned to eliminate duplicates Z: 8 6.788 1.629 0.776 0.493 0.857 0.143 N 1.042 Z: 8 7.729 1.569 0.747 0.671 1.000 0.571 N 0.910 8 residues pruned to eliminate duplicates Z: 7 6.671 1.612 0.783 0.685 1.000 0.333 N 0.800 7 residues pruned to eliminate duplicates Z: 8 5.524 1.530 0.819 0.678 0.714 0.286 N 0.891 7 residues pruned to eliminate duplicates Z: 7 5.871 1.702 0.173 0.650 0.833 0.667 O 1.253 7 residues pruned to eliminate duplicates Z: 9 6.376 1.670 0.489 0.460 0.875 0.500 CB 1.079 6 residues pruned to eliminate duplicates Z: 6 11.157 1.862 0.760 0.539 1.000 0.400 CB 1.465 9 residues pruned to eliminate duplicates Z: 7 6.299 1.659 0.413 0.394 1.000 0.333 CB 1.227 6 residues pruned to eliminate duplicates Z: 6 3.131 1.615 -0.117 0.393 1.000 0.600 CB 1.100 Z: 12 7.668 1.632 0.327 0.764 0.818 0.636 CB 1.032 12 residues pruned to eliminate duplicates Z: 19 10.461 1.957 0.251 0.541 0.722 0.556 CB 1.340 19 residues pruned to eliminate duplicates Z: 13 7.058 1.662 0.434 0.462 0.750 0.417 N 1.185 13 residues pruned to eliminate duplicates Z: 19 12.593 1.967 0.269 0.588 0.833 0.556 CB 1.310 19 residues pruned to eliminate duplicates Z: 11 10.541 1.757 0.212 0.708 0.900 0.600 O 1.439 11 residues pruned to eliminate duplicates Z: 11 6.290 1.832 0.329 0.405 0.700 0.300 N 1.289 17 residues pruned to eliminate duplicates Z: 8 5.083 1.763 0.385 0.699 0.857 0.571 CB 0.765 8 residues pruned to eliminate duplicates Z: 9 4.351 1.703 0.258 0.639 0.750 0.375 CB 0.840 9 residues pruned to eliminate duplicates Z: 7 10.311 1.801 0.548 0.744 1.000 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 4.651 1.880 0.388 0.271 0.800 0.400 CB 1.293 6 residues pruned to eliminate duplicates Z: 10 12.369 1.875 0.475 0.754 0.889 0.556 CB 1.337 10 residues pruned to eliminate duplicates Z: 9 10.236 1.882 0.625 0.763 0.750 0.750 N 1.250 9 residues pruned to eliminate duplicates Z: 10 11.763 1.871 0.398 0.754 0.889 0.667 CB 1.345 10 residues pruned to eliminate duplicates Z: 12 11.092 1.788 0.477 0.651 0.909 0.636 CB 1.210 12 residues pruned to eliminate duplicates Z: 10 11.455 1.913 0.453 0.724 0.889 0.556 CB 1.263 10 residues pruned to eliminate duplicates Z: 11 10.870 1.656 0.367 0.716 1.000 0.600 CB 1.250 10 residues pruned to eliminate duplicates Z: 10 11.031 1.844 0.406 0.788 0.889 0.778 CB 1.239 10 residues pruned to eliminate duplicates Z: 10 10.877 1.791 0.523 0.740 0.889 0.667 CB 1.206 10 residues pruned to eliminate duplicates Z: 10 7.695 1.694 0.182 0.512 0.889 0.778 CB 1.423 7 residues pruned to eliminate duplicates Z: 7 9.658 1.741 0.457 0.743 0.833 0.833 CA 1.500 9 residues pruned to eliminate duplicates Z: 8 7.806 1.664 0.514 0.595 0.714 0.571 O 1.497 7 residues pruned to eliminate duplicates Z: 7 10.546 1.808 0.396 0.794 0.833 0.667 O 1.582 7 residues pruned to eliminate duplicates Z: 7 5.175 1.683 0.515 0.425 0.667 0.333 CB 1.344 4 residues pruned to eliminate duplicates Z: 6 3.853 1.506 0.458 0.397 0.800 0.400 O 1.093 6 residues pruned to eliminate duplicates Z: 6 2.703 1.814 0.030 0.286 0.600 0.400 CB 1.372 6 residues pruned to eliminate duplicates Z: 9 12.507 2.186 0.430 0.439 0.875 0.500 CB 1.722 9 residues pruned to eliminate duplicates Z: 7 5.937 2.013 0.301 0.315 0.833 0.500 CB 1.362 7 residues pruned to eliminate duplicates Z: 10 9.230 2.088 0.366 0.350 0.778 0.333 CB 1.632 10 residues pruned to eliminate duplicates Z: 6 5.460 1.625 0.392 0.480 1.000 0.400 N 1.101 6 residues pruned to eliminate duplicates Z: 6 10.216 1.959 0.338 0.832 1.000 0.400 N 1.308 12 residues pruned to eliminate duplicates Z: 6 10.483 1.934 0.476 0.780 1.000 0.400 N 1.283 5 residues pruned to eliminate duplicates Z: 6 8.468 1.780 0.522 0.767 1.000 0.400 N 1.104 6 residues pruned to eliminate duplicates Z: 6 10.777 1.949 0.610 0.749 1.000 0.400 N 1.229 6 residues pruned to eliminate duplicates Z: 8 12.447 1.947 0.460 0.766 1.000 0.429 N 1.308 Z: 9 5.204 1.813 0.217 0.465 0.750 0.375 CB 1.152 9 residues pruned to eliminate duplicates Z: 20 11.765 1.827 0.351 0.492 0.947 0.474 CB 1.164 28 residues pruned to eliminate duplicates Z: 8 8.113 1.914 0.271 0.677 0.857 0.429 N 1.249 8 residues pruned to eliminate duplicates Z: 11 6.701 1.713 0.486 0.522 0.800 0.600 CB 1.018 11 residues pruned to eliminate duplicates Z: 8 11.304 1.927 0.276 0.862 1.000 0.714 CB 1.276 8 residues pruned to eliminate duplicates Z: 13 6.565 1.793 0.352 0.301 0.667 0.083 O 1.464 Z: 8 4.870 1.715 -0.055 0.572 0.857 0.429 O 1.236 8 residues pruned to eliminate duplicates Z: 13 6.307 1.723 0.552 0.201 0.750 0.250 N 1.295 13 residues pruned to eliminate duplicates Z: 10 6.125 1.880 0.352 0.324 0.667 0.111 CB 1.463 12 residues pruned to eliminate duplicates Z: 6 2.398 1.808 0.541 0.626 0.800 0.600 CB 0.427 6 residues pruned to eliminate duplicates Z: 6 3.188 1.853 0.671 0.774 0.600 0.400 CB 0.602 7 residues pruned to eliminate duplicates Z: 7 3.095 1.845 0.691 0.824 0.833 0.500 CB 0.367 6 residues pruned to eliminate duplicates Z: 8 10.882 2.058 0.455 0.533 1.000 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 8 9.063 2.224 0.246 0.512 0.857 0.429 CB 1.426 8 residues pruned to eliminate duplicates Z: 15 8.527 1.937 0.243 0.569 0.857 0.571 CB 1.032 15 residues pruned to eliminate duplicates Z: 12 9.646 2.046 0.119 0.641 0.909 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 15 8.046 1.952 0.271 0.517 0.786 0.571 CB 1.084 15 residues pruned to eliminate duplicates Z: 18 7.610 1.831 0.398 0.464 0.824 0.412 CB 0.908 14 residues pruned to eliminate duplicates Z: 13 13.270 2.079 0.191 0.777 1.000 0.583 CB 1.211 17 residues pruned to eliminate duplicates Z: 13 17.292 2.075 0.573 0.783 0.917 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 14 10.362 2.032 0.142 0.688 0.846 0.615 CB 1.232 14 residues pruned to eliminate duplicates Z: 6 3.147 2.001 0.293 0.511 0.400 0.400 N 1.345 6 residues pruned to eliminate duplicates Z: 8 4.778 1.778 0.250 0.462 0.857 0.714 CB 0.986 6 residues pruned to eliminate duplicates Z: 7 5.754 1.724 0.567 0.632 0.833 0.000 CB 0.922 7 residues pruned to eliminate duplicates Z: 8 5.418 1.851 0.193 0.628 0.857 0.429 CB 0.959 8 residues pruned to eliminate duplicates Z: 9 6.325 1.826 0.321 0.575 0.750 0.375 CB 1.150 9 residues pruned to eliminate duplicates Z: 10 7.090 1.691 0.498 0.528 0.889 0.222 CB 1.021 10 residues pruned to eliminate duplicates Z: 10 7.992 1.783 0.543 0.567 0.889 0.333 CB 1.020 12 residues pruned to eliminate duplicates Z: 9 6.017 1.617 0.319 0.722 0.875 0.375 CB 0.933 9 residues pruned to eliminate duplicates Z: 7 2.095 1.520 0.615 0.231 0.500 0.000 N 0.953 Z: 10 15.441 1.864 0.587 0.772 0.889 0.667 CB 1.539 10 residues pruned to eliminate duplicates Z: 9 16.625 1.951 0.619 0.755 1.000 0.625 CB 1.483 10 residues pruned to eliminate duplicates Z: 10 16.279 1.963 0.875 0.783 0.889 0.444 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 19.316 2.082 0.622 0.713 1.000 0.571 N 1.782 8 residues pruned to eliminate duplicates Z: 11 14.089 1.875 0.971 0.523 0.800 0.300 CB 1.473 12 residues pruned to eliminate duplicates Z: 7 11.147 1.948 1.143 0.821 0.833 0.500 N 0.990 7 residues pruned to eliminate duplicates Z: 9 16.407 2.089 0.817 0.655 0.875 0.500 N 1.512 9 residues pruned to eliminate duplicates Z: 12 11.075 1.853 0.600 0.530 0.818 0.364 CB 1.337 12 residues pruned to eliminate duplicates Z: 16 10.767 1.937 0.285 0.401 0.933 0.533 CB 1.328 17 residues pruned to eliminate duplicates 6 1.891 1.567 0.499 0.117 0.600 0.200 N 0.972 ? Z: 6 4.684 1.711 0.632 0.428 0.800 0.600 N 1.010 6 residues pruned to eliminate duplicates Z: 12 9.871 1.958 0.364 0.440 0.909 0.636 N 1.304 12 residues pruned to eliminate duplicates Z: 11 7.452 1.988 0.318 0.432 0.800 0.600 N 1.206 11 residues pruned to eliminate duplicates Z: 12 7.005 1.964 0.269 0.335 0.818 0.364 N 1.241 12 residues pruned to eliminate duplicates Z: 17 12.588 1.869 0.610 0.422 0.875 0.500 N 1.297 17 residues pruned to eliminate duplicates Z: 6 12.114 1.890 0.569 0.842 1.000 1.000 O 1.361 9 residues pruned to eliminate duplicates Z: 8 8.416 1.643 0.466 0.780 0.857 0.857 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 5.467 1.566 0.406 0.597 1.000 0.429 O 0.855 8 residues pruned to eliminate duplicates Z: 7 6.688 1.715 0.676 0.721 0.833 0.500 CB 0.933 8 residues pruned to eliminate duplicates Z: 8 5.165 1.633 0.474 0.678 0.714 0.571 N 0.964 8 residues pruned to eliminate duplicates Z: 8 5.551 1.640 0.361 0.515 1.000 0.429 CB 0.926 5 residues pruned to eliminate duplicates Z: 6 4.427 1.826 0.183 0.648 1.000 0.600 CB 0.798 6 residues pruned to eliminate duplicates Z: 6 3.305 1.849 0.054 0.529 1.000 0.600 CB 0.737 6 residues pruned to eliminate duplicates Z: 7 2.737 1.747 0.005 0.512 0.833 0.500 N 0.755 7 residues pruned to eliminate duplicates Z: 7 3.805 1.637 0.221 0.524 0.833 0.333 N 0.911 7 residues pruned to eliminate duplicates Z: 7 5.422 1.612 0.495 0.575 0.833 0.833 N 1.025 9 residues pruned to eliminate duplicates Z: 12 7.740 1.886 0.491 0.432 0.636 0.364 CB 1.399 12 residues pruned to eliminate duplicates Z: 12 11.050 1.959 0.407 0.571 0.818 0.455 N 1.379 12 residues pruned to eliminate duplicates Z: 12 11.966 1.997 0.553 0.590 0.727 0.545 CB 1.467 12 residues pruned to eliminate duplicates Z: 10 15.528 2.045 0.557 0.751 1.000 0.667 CB 1.299 11 residues pruned to eliminate duplicates Z: 9 11.195 2.006 0.983 0.817 0.875 0.750 CB 0.863 9 residues pruned to eliminate duplicates Z: 12 13.825 1.723 0.594 0.712 0.909 0.636 N 1.378 12 residues pruned to eliminate duplicates Z: 12 7.310 2.002 0.723 0.533 0.545 0.364 CB 1.134 12 residues pruned to eliminate duplicates Z: 6 10.725 2.070 0.621 0.663 0.800 0.600 N 1.537 6 residues pruned to eliminate duplicates Z: 8 8.473 1.898 0.385 0.594 0.857 0.286 N 1.300 9 residues pruned to eliminate duplicates Z: 12 11.812 1.696 0.534 0.880 1.000 0.818 CB 0.992 12 residues pruned to eliminate duplicates Z: 11 11.130 1.838 0.726 0.902 1.000 0.900 CB 0.791 11 residues pruned to eliminate duplicates Z: 7 10.410 1.962 0.514 0.859 1.000 0.833 CB 1.052 7 residues pruned to eliminate duplicates Z: 13 11.709 1.760 0.486 0.712 1.000 0.583 CB 1.067 13 residues pruned to eliminate duplicates Z: 11 9.513 1.796 0.514 0.783 1.000 0.700 CB 0.862 10 residues pruned to eliminate duplicates Z: 11 13.447 1.830 0.830 0.776 1.000 0.700 CB 0.995 12 residues pruned to eliminate duplicates Z: 7 5.587 1.372 0.720 0.616 0.833 0.667 N 1.040 7 residues pruned to eliminate duplicates Z: 12 11.413 1.719 0.596 0.847 0.909 0.818 CB 1.025 12 residues pruned to eliminate duplicates Z: 6 4.093 1.793 0.165 0.404 0.800 0.400 N 1.211 Z: 6 5.609 2.025 -0.048 0.532 0.800 0.800 CB 1.576 Z: 6 4.858 1.745 0.582 0.348 0.800 0.600 N 1.161 6 residues pruned to eliminate duplicates Z: 8 6.631 1.898 0.492 0.261 0.714 0.429 N 1.628 Z: 8 4.118 1.593 0.409 0.533 0.571 0.286 N 1.175 6 residues pruned to eliminate duplicates Z: 12 4.876 1.624 0.017 0.560 0.727 0.545 CB 1.155 8 residues pruned to eliminate duplicates Z: 7 4.941 1.633 0.505 0.615 0.667 0.500 N 1.104 7 residues pruned to eliminate duplicates Z: 6 9.084 1.766 0.462 0.697 1.000 0.600 N 1.315 7 residues pruned to eliminate duplicates Z: 9 11.579 1.569 0.751 0.765 1.000 0.625 CB 1.178 9 residues pruned to eliminate duplicates Z: 10 6.232 1.448 0.635 0.622 0.889 0.222 CB 0.879 10 residues pruned to eliminate duplicates Z: 13 5.430 1.709 0.325 0.360 0.750 0.250 N 1.073 12 residues pruned to eliminate duplicates Z: 9 10.612 1.830 0.470 0.651 0.875 0.625 CB 1.384 6 residues pruned to eliminate duplicates Z: 10 9.435 1.862 0.424 0.701 0.778 0.444 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 8.226 1.848 0.506 0.778 0.778 0.556 CB 0.992 10 residues pruned to eliminate duplicates Z: 9 10.293 1.869 0.526 0.675 0.875 0.500 CB 1.242 9 residues pruned to eliminate duplicates Z: 13 9.199 1.825 0.350 0.655 0.750 0.417 CB 1.245 13 residues pruned to eliminate duplicates Z: 8 7.895 1.922 0.368 0.524 0.857 0.429 CB 1.293 9 residues pruned to eliminate duplicates Z: 11 9.879 1.870 0.601 0.697 0.800 0.600 N 1.090 11 residues pruned to eliminate duplicates Z: 8 8.936 1.892 0.307 0.784 0.857 0.429 CB 1.241 8 residues pruned to eliminate duplicates Z: 9 8.698 1.862 0.446 0.757 0.875 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 14 16.733 1.982 0.943 0.785 0.923 0.692 CB 1.016 14 residues pruned to eliminate duplicates Z: 11 10.950 2.070 0.393 0.555 0.900 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 15 20.189 2.068 0.639 0.706 0.929 0.643 CB 1.421 15 residues pruned to eliminate duplicates Z: 28 15.903 1.952 0.452 0.455 0.778 0.481 CB 1.454 28 residues pruned to eliminate duplicates Z: 14 19.222 2.092 0.555 0.731 0.923 0.692 CB 1.443 14 residues pruned to eliminate duplicates Z: 14 18.780 2.071 0.595 0.718 0.846 0.692 CB 1.530 14 residues pruned to eliminate duplicates Z: 16 19.130 1.964 0.713 0.675 0.867 0.600 CB 1.442 16 residues pruned to eliminate duplicates Z: 30 14.549 1.917 0.652 0.436 0.690 0.414 CB 1.322 30 residues pruned to eliminate duplicates Z: 18 15.238 1.961 0.459 0.598 0.882 0.588 CB 1.333 18 residues pruned to eliminate duplicates Z: 16 19.921 2.034 0.677 0.703 0.867 0.733 CB 1.446 16 residues pruned to eliminate duplicates Z: 26 18.788 2.010 0.510 0.498 0.800 0.520 CB 1.551 22 residues pruned to eliminate duplicates Z: 16 18.291 1.982 0.558 0.782 0.800 0.733 CB 1.491 16 residues pruned to eliminate duplicates Z: 31 15.474 1.921 0.470 0.437 0.733 0.433 CB 1.455 31 residues pruned to eliminate duplicates Z: 28 18.863 1.996 0.543 0.488 0.815 0.444 CB 1.464 28 residues pruned to eliminate duplicates Z: 15 8.897 1.881 0.581 0.265 0.786 0.071 CB 1.330 15 residues pruned to eliminate duplicates Z: 12 8.274 1.831 0.373 0.383 0.909 0.364 N 1.236 12 residues pruned to eliminate duplicates Z: 16 8.598 1.959 0.319 0.351 0.667 0.333 N 1.515 16 residues pruned to eliminate duplicates Z: 18 8.624 1.880 0.326 0.338 0.765 0.353 N 1.309 18 residues pruned to eliminate duplicates Z: 17 8.483 1.923 0.350 0.266 0.750 0.312 N 1.422 25 residues pruned to eliminate duplicates Z: 8 8.411 1.803 0.325 0.565 0.857 0.429 CB 1.458 14 residues pruned to eliminate duplicates Z: 7 7.122 1.957 0.385 0.519 0.667 0.500 CB 1.579 7 residues pruned to eliminate duplicates Z: 8 2.611 1.954 0.309 0.290 0.429 0.143 N 1.139 Z: 13 7.908 1.671 0.549 0.575 0.750 0.333 N 1.095 21 residues pruned to eliminate duplicates Z: 8 7.081 1.946 0.346 0.372 0.857 0.143 N 1.367 Z: 11 5.539 1.454 0.475 0.424 0.800 0.400 N 1.105 8 residues pruned to eliminate duplicates Z: 10 8.305 1.589 0.261 0.735 0.889 0.778 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 4.147 1.737 0.072 0.578 0.800 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 15 6.675 1.546 0.308 0.379 0.857 0.429 CB 1.172 14 residues pruned to eliminate duplicates Z: 9 7.055 1.762 0.436 0.561 0.750 0.500 CB 1.239 9 residues pruned to eliminate duplicates Z: 8 3.461 1.675 0.380 0.297 0.571 0.286 CB 1.243 6 residues pruned to eliminate duplicates Z: 9 7.599 1.744 0.355 0.612 0.875 0.375 CB 1.169 11 residues pruned to eliminate duplicates Z: 11 7.593 1.691 0.396 0.528 0.900 0.600 CB 1.099 9 residues pruned to eliminate duplicates Z: 6 4.204 1.315 0.957 0.394 1.000 0.400 CA 0.816 6 residues pruned to eliminate duplicates Z: 7 11.937 2.435 0.284 0.500 0.833 0.167 CB 1.870 6 residues pruned to eliminate duplicates Z: 12 19.192 1.998 0.519 0.845 0.909 0.636 N 1.560 13 residues pruned to eliminate duplicates Z: 8 5.029 1.641 0.268 0.599 0.714 0.286 O 1.164 8 residues pruned to eliminate duplicates Z: 12 21.625 2.137 0.500 0.827 1.000 0.273 CB 1.533 12 residues pruned to eliminate duplicates Z: 14 12.760 2.033 0.241 0.617 0.923 0.538 CB 1.361 14 residues pruned to eliminate duplicates Z: 10 14.753 2.276 0.113 0.827 0.889 0.556 N 1.646 10 residues pruned to eliminate duplicates Z: 11 19.703 2.215 0.418 0.798 1.000 0.500 CB 1.529 10 residues pruned to eliminate duplicates Z: 9 10.431 1.828 0.872 0.692 0.875 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 11 7.741 1.829 0.213 0.711 0.800 0.600 N 1.138 12 residues pruned to eliminate duplicates Z: 12 10.800 1.861 0.347 0.749 0.909 0.455 CB 1.144 12 residues pruned to eliminate duplicates Z: 6 7.246 2.057 0.588 0.555 0.600 0.600 CB 1.566 13 residues pruned to eliminate duplicates Z: 15 10.313 1.890 0.543 0.482 0.714 0.429 CB 1.347 12 residues pruned to eliminate duplicates Z: 9 12.352 1.885 0.638 0.763 0.875 0.625 O 1.280 9 residues pruned to eliminate duplicates Z: 8 11.927 2.095 0.477 0.723 0.714 0.286 CB 1.667 8 residues pruned to eliminate duplicates Z: 24 16.825 1.888 0.523 0.502 0.826 0.435 CB 1.474 29 residues pruned to eliminate duplicates Z: 9 12.377 2.053 0.463 0.543 0.875 0.375 CB 1.596 8 residues pruned to eliminate duplicates Z: 14 9.018 1.807 0.493 0.556 0.769 0.538 CB 1.140 14 residues pruned to eliminate duplicates Z: 17 15.281 1.983 0.648 0.478 0.750 0.500 CB 1.593 17 residues pruned to eliminate duplicates Z: 15 12.268 2.027 0.313 0.579 0.786 0.571 CB 1.454 15 residues pruned to eliminate duplicates Z: 16 9.976 1.898 0.412 0.453 0.733 0.333 CB 1.374 16 residues pruned to eliminate duplicates Z: 22 14.726 1.973 0.335 0.525 0.810 0.381 CB 1.471 22 residues pruned to eliminate duplicates Z: 19 12.357 1.964 0.379 0.486 0.778 0.500 CB 1.402 19 residues pruned to eliminate duplicates Z: 25 14.499 1.883 0.320 0.516 0.792 0.375 CB 1.481 25 residues pruned to eliminate duplicates Z: 12 13.283 1.934 0.240 0.576 1.000 0.636 CB 1.552 12 residues pruned to eliminate duplicates Z: 18 13.369 1.990 0.573 0.456 0.706 0.353 CB 1.535 18 residues pruned to eliminate duplicates Z: 23 14.923 1.931 0.507 0.473 0.727 0.364 CB 1.545 23 residues pruned to eliminate duplicates Z: 13 10.971 1.838 0.414 0.510 0.833 0.417 N 1.448 13 residues pruned to eliminate duplicates Z: 11 7.216 1.735 0.266 0.378 0.900 0.500 N 1.316 11 residues pruned to eliminate duplicates Z: 25 13.879 1.895 0.497 0.503 0.750 0.583 CB 1.327 25 residues pruned to eliminate duplicates Z: 26 13.824 1.889 0.484 0.517 0.760 0.560 CB 1.275 26 residues pruned to eliminate duplicates Z: 7 6.544 1.699 0.217 0.826 0.833 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 15 15.778 1.900 0.609 0.651 0.857 0.714 N 1.398 15 residues pruned to eliminate duplicates Z: 9 14.998 2.045 0.749 0.692 0.875 0.250 CB 1.422 9 residues pruned to eliminate duplicates Z: 11 14.670 1.945 0.669 0.685 0.900 0.400 N 1.340 10 residues pruned to eliminate duplicates Z: 11 12.532 1.857 0.727 0.730 0.900 0.300 CB 1.116 11 residues pruned to eliminate duplicates Z: 10 13.708 1.961 0.494 0.731 0.889 0.444 CB 1.425 10 residues pruned to eliminate duplicates Z: 9 7.299 2.027 0.537 0.558 0.625 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 10.378 1.975 0.762 0.724 0.667 0.333 N 1.218 10 residues pruned to eliminate duplicates Z: 10 10.489 1.964 0.747 0.575 0.778 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 10 14.584 2.007 0.720 0.709 0.889 0.444 CB 1.310 10 residues pruned to eliminate duplicates Z: 10 4.226 1.769 0.268 0.500 0.556 0.222 CB 1.131 10 residues pruned to eliminate duplicates Z: 8 3.238 1.721 0.277 0.253 0.714 0.286 N 1.035 Z: 6 4.958 1.632 0.604 0.729 0.600 0.200 O 1.148 6 residues pruned to eliminate duplicates Z: 6 7.690 1.938 0.423 0.490 0.800 0.400 N 1.575 7 residues pruned to eliminate duplicates Z: 7 8.450 1.844 0.556 0.485 0.833 0.500 N 1.465 7 residues pruned to eliminate duplicates Z: 10 9.434 1.942 0.332 0.500 0.889 0.667 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 4.915 1.412 0.534 0.435 1.000 0.667 N 0.991 7 residues pruned to eliminate duplicates Z: 10 12.036 1.966 0.523 0.509 0.889 0.667 CB 1.494 10 residues pruned to eliminate duplicates Z: 7 4.993 1.549 0.324 0.687 0.833 0.667 N 1.004 7 residues pruned to eliminate duplicates Z: 7 10.715 1.636 0.935 0.656 1.000 0.500 N 1.196 8 residues pruned to eliminate duplicates Z: 8 7.754 1.574 0.542 0.756 0.714 0.429 O 1.345 8 residues pruned to eliminate duplicates Z: 7 10.607 1.633 0.735 0.709 1.000 0.667 CA 1.264 7 residues pruned to eliminate duplicates 441 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 6 E: 12 F: 6 G: 8 H: 8 I: 10 J: 9 K: 13 L: 14 M: 6 N: 9 O: 7 P: 21 Q: 12 R: 12 S: 11 T: 7 U: 20 V: 6 W: 13 X: 12 Y: 9 Z: 17 Z: 7 Z: 7 Z: 9 Z: 12 Z: 6 Z: 12 Z: 26 Z: 13 Z: 13 Z: 25 Z: 11 Z: 17 Z: 11 CC for partial structure against native data = 14.54 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.453, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.734 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.737 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.742 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4314 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 929 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 14.049 2.082 0.226 0.794 0.909 0.545 CB 1.411 B: 8 7.898 1.802 0.702 0.693 0.714 0.571 CB 1.143 C: 11 4.836 1.940 0.053 0.335 0.700 0.300 CB 1.280 D: 6 8.404 1.905 0.336 0.647 1.000 0.600 CB 1.288 E: 9 8.873 2.207 0.200 0.725 0.875 0.625 CB 1.105 9 residues pruned to eliminate duplicates F: 6 7.311 1.852 0.124 0.808 1.000 1.000 CB 1.201 5 residues pruned to eliminate duplicates G: 10 13.256 1.843 0.307 0.773 1.000 0.556 CB 1.441 H: 6 6.901 1.955 0.335 0.697 0.800 0.400 CB 1.235 I: 7 7.704 1.917 0.197 0.547 0.833 0.667 CB 1.570 J: 8 13.277 1.955 0.437 0.837 1.000 0.857 CB 1.336 K: 15 9.524 2.057 0.335 0.438 0.643 0.429 CB 1.538 L: 9 15.190 2.132 0.364 0.779 0.875 0.500 CB 1.650 M: 11 11.346 2.076 0.633 0.377 0.700 0.300 CB 1.724 N: 7 4.950 1.874 0.365 0.477 0.667 0.167 CB 1.214 O: 8 6.837 1.905 0.468 0.463 0.714 0.429 CB 1.344 8 residues pruned to eliminate duplicates P: 10 10.314 2.013 0.231 0.545 0.889 0.667 CB 1.494 11 residues pruned to eliminate duplicates Q: 6 3.936 1.947 0.666 0.292 0.800 0.400 CB 0.856 R: 10 11.864 2.214 0.036 0.770 1.000 0.778 CB 1.357 9 residues pruned to eliminate duplicates S: 8 5.308 1.869 0.405 0.857 1.000 0.857 CB 0.563 T: 10 17.504 1.985 0.645 0.738 0.889 0.667 CB 1.623 15 residues pruned to eliminate duplicates U: 14 12.632 1.978 0.852 0.781 0.692 0.615 CB 1.078 14 residues pruned to eliminate duplicates V: 14 7.699 1.935 0.351 0.470 0.692 0.462 CB 1.217 W: 14 10.066 1.880 0.294 0.478 0.923 0.308 CB 1.271 10 residues pruned to eliminate duplicates X: 11 6.498 1.968 0.171 0.500 0.800 0.600 CB 1.115 11 residues pruned to eliminate duplicates Y: 14 19.260 2.042 0.529 0.829 0.846 0.615 CB 1.522 14 residues pruned to eliminate duplicates Z: 7 4.100 1.652 0.088 0.388 0.833 0.500 CB 1.259 Z: 10 13.988 1.843 0.679 0.668 0.889 0.556 N 1.451 Z: 16 7.734 1.773 0.582 0.430 0.733 0.467 CB 1.044 Z: 16 9.725 1.907 0.300 0.530 0.733 0.467 CB 1.340 16 residues pruned to eliminate duplicates Z: 7 6.101 1.362 0.749 0.589 0.833 0.667 N 1.153 Z: 7 7.211 1.835 0.383 0.758 0.833 0.833 CB 1.106 Z: 10 5.613 1.782 0.272 0.439 0.778 0.444 CB 1.131 Z: 12 6.216 1.844 0.270 0.350 0.727 0.455 N 1.294 Z: 9 5.610 1.567 0.443 0.435 1.000 0.750 CB 0.939 Z: 11 6.842 1.975 0.202 0.631 0.900 0.500 CB 0.896 11 residues pruned to eliminate duplicates Z: 6 4.756 1.809 0.169 0.581 0.800 0.400 CB 1.164 6 residues pruned to eliminate duplicates Z: 7 8.282 1.859 0.093 0.656 1.000 0.833 N 1.440 Z: 8 15.006 2.079 0.501 0.798 1.000 0.714 N 1.401 Z: 9 7.973 1.923 0.368 0.511 1.000 0.375 N 1.060 Z: 7 6.250 1.847 0.586 0.729 0.500 0.500 N 1.418 6 residues pruned to eliminate duplicates Z: 11 5.176 1.796 0.026 0.566 0.900 0.700 CB 0.926 11 residues pruned to eliminate duplicates Z: 6 9.561 1.790 0.521 0.675 1.000 0.600 N 1.337 Z: 7 10.464 1.869 0.497 0.856 1.000 0.833 CB 1.126 Z: 8 6.324 1.879 0.000 0.599 0.857 0.714 CB 1.351 Z: 10 7.500 1.929 -0.043 0.679 0.889 0.889 CB 1.292 Z: 6 11.060 1.914 0.691 0.463 1.000 0.800 N 1.587 6 residues pruned to eliminate duplicates Z: 11 7.279 1.633 0.228 0.390 0.900 0.400 N 1.433 7 residues pruned to eliminate duplicates Z: 12 5.102 1.782 0.279 0.363 0.818 0.545 CB 0.956 Z: 11 6.513 1.610 0.327 0.674 0.800 0.600 CB 1.027 Z: 10 7.485 2.046 0.016 0.637 0.778 0.333 CB 1.357 10 residues pruned to eliminate duplicates Z: 8 5.740 1.957 -0.019 0.663 0.857 0.571 CB 1.133 Z: 12 9.770 1.990 0.576 0.386 0.636 0.455 CB 1.666 12 residues pruned to eliminate duplicates 8 1.684 1.411 0.512 0.147 0.429 0.000 CB 1.076 ? Z: 17 10.314 1.893 0.342 0.381 0.938 0.562 CB 1.229 Z: 6 6.286 2.108 -0.040 0.479 0.800 0.600 CB 1.773 Z: 6 3.529 1.826 0.007 0.384 1.000 0.200 CB 0.971 4 residues pruned to eliminate duplicates Z: 7 4.638 1.494 0.457 0.298 0.833 0.500 O 1.308 Z: 13 8.786 1.663 0.464 0.446 0.917 0.583 CB 1.202 Z: 8 14.739 1.926 0.558 0.804 1.000 0.857 CB 1.423 8 residues pruned to eliminate duplicates Z: 7 2.573 1.640 0.720 0.325 0.667 0.500 CB 0.677 Z: 9 10.858 2.068 0.422 0.365 0.875 0.250 CB 1.725 9 residues pruned to eliminate duplicates Z: 9 4.775 1.668 0.169 0.596 0.750 0.500 O 1.053 Z: 11 12.475 1.963 0.229 0.698 0.900 0.700 CB 1.517 14 residues pruned to eliminate duplicates Z: 8 8.885 1.823 0.640 0.624 0.857 0.571 CB 1.166 Z: 6 6.618 1.760 0.415 0.717 0.800 0.800 O 1.221 6 residues pruned to eliminate duplicates Z: 9 5.975 1.823 0.071 0.466 0.875 0.500 CB 1.280 9 residues pruned to eliminate duplicates Z: 14 7.019 1.908 0.321 0.402 0.769 0.308 CB 1.113 14 residues pruned to eliminate duplicates Z: 8 5.695 1.882 0.418 0.335 1.000 0.429 CB 0.966 6 1.097 1.403 1.028 0.295 0.400 0.400 CB 0.542 ? Z: 6 4.472 1.412 0.310 0.792 1.000 0.800 CB 0.836 Z: 7 4.691 1.734 -0.019 0.545 0.833 0.500 CB 1.292 7 residues pruned to eliminate duplicates Z: 11 7.849 1.772 0.339 0.478 0.900 0.400 CB 1.189 13 residues pruned to eliminate duplicates Z: 12 10.155 1.792 0.675 0.435 0.727 0.364 N 1.499 12 residues pruned to eliminate duplicates Z: 8 5.938 1.560 0.252 0.753 0.857 0.714 N 1.070 Z: 8 5.891 1.940 0.239 0.346 0.714 0.429 CB 1.534 Z: 7 7.890 1.812 0.287 0.734 0.833 0.500 N 1.344 Z: 9 8.464 2.016 0.066 0.636 1.000 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 10 8.720 1.739 0.437 0.713 0.889 0.556 CB 1.079 Z: 10 2.715 1.787 0.038 0.402 0.667 0.444 CB 0.811 10 residues pruned to eliminate duplicates Z: 7 8.447 2.100 0.189 0.603 0.833 0.667 N 1.502 Z: 8 10.109 1.961 0.222 0.670 1.000 0.714 CB 1.363 8 residues pruned to eliminate duplicates Z: 8 9.529 2.188 0.456 0.516 0.857 0.429 CB 1.298 8 residues pruned to eliminate duplicates Z: 11 9.849 1.755 0.380 0.733 1.000 0.700 CB 1.043 Z: 8 6.245 1.689 0.576 0.623 0.714 0.571 N 1.105 Z: 7 6.368 1.843 0.150 0.585 0.833 0.500 O 1.357 Z: 8 7.536 2.031 0.551 0.452 0.714 0.714 CB 1.329 Z: 7 9.752 1.898 0.391 0.620 1.000 0.667 CB 1.347 6 residues pruned to eliminate duplicates Z: 6 3.171 1.624 0.464 0.358 0.600 0.400 N 1.158 Z: 9 6.246 1.619 0.026 0.863 1.000 0.875 N 0.975 9 residues pruned to eliminate duplicates 6 1.970 1.684 0.475 0.655 0.800 0.800 CB 0.384 ? Z: 6 6.259 1.782 0.096 0.661 1.000 0.800 CB 1.235 Z: 10 12.237 1.902 0.627 0.508 0.889 0.444 CB 1.470 Z: 10 11.582 1.824 0.266 0.822 0.889 0.667 CB 1.423 11 residues pruned to eliminate duplicates Z: 20 9.572 1.824 0.239 0.435 0.895 0.579 CB 1.162 29 residues pruned to eliminate duplicates Z: 8 7.243 1.720 0.410 0.758 0.857 0.857 CB 1.047 Z: 7 10.915 1.999 0.571 0.524 1.000 0.500 N 1.386 5 residues pruned to eliminate duplicates Z: 11 3.693 1.262 0.720 0.269 0.700 0.300 CB 0.999 Z: 10 11.974 1.870 0.424 0.582 1.000 0.333 CB 1.385 9 residues pruned to eliminate duplicates Z: 9 9.160 2.018 0.380 0.539 0.750 0.125 N 1.492 Z: 7 3.831 1.519 0.185 0.465 0.833 0.500 O 1.081 Z: 6 4.036 1.622 0.718 0.490 0.600 0.400 O 1.090 Z: 9 9.714 1.833 0.196 0.744 1.000 0.500 CB 1.260 Z: 9 5.194 1.674 0.510 0.348 0.625 0.375 O 1.371 7 residues pruned to eliminate duplicates Z: 10 7.034 1.878 0.118 0.475 0.889 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 11.162 1.835 0.573 0.806 0.917 0.583 CB 0.932 7 residues pruned to eliminate duplicates Z: 11 6.864 1.855 0.208 0.848 1.000 0.900 CB 0.719 11 residues pruned to eliminate duplicates Z: 7 5.113 1.526 0.273 0.571 0.833 0.500 N 1.203 6 1.515 1.563 0.974 0.100 0.400 0.400 CB 0.915 ? Z: 9 5.354 1.664 0.068 0.747 0.750 0.625 N 1.140 Z: 6 6.784 1.722 1.064 0.593 0.800 0.800 CB 0.977 Z: 8 5.805 1.621 0.621 0.434 0.714 0.571 N 1.252 Z: 9 3.830 1.462 0.380 0.319 1.000 0.750 CB 0.819 7 residues pruned to eliminate duplicates Z: 12 7.229 1.741 0.264 0.801 0.818 0.727 CB 0.930 9 residues pruned to eliminate duplicates Z: 10 7.430 1.735 0.308 0.597 0.778 0.556 CB 1.278 10 residues pruned to eliminate duplicates Z: 10 3.756 1.845 0.378 0.234 0.444 0.222 CB 1.508 Z: 9 4.764 1.808 0.193 0.442 0.625 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 9 4.074 1.847 0.197 0.368 0.625 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 10 7.009 1.589 0.159 0.782 1.000 0.556 CB 0.990 Z: 6 4.731 1.676 -0.018 0.571 1.000 0.400 CB 1.200 Z: 14 6.947 1.706 0.222 0.521 0.769 0.692 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 10.398 2.018 0.377 0.508 0.889 0.778 CB 1.393 12 residues pruned to eliminate duplicates Z: 8 3.474 1.487 0.797 0.347 0.571 0.429 CB 1.015 Z: 10 10.375 1.918 0.207 0.747 1.000 0.667 CB 1.198 10 residues pruned to eliminate duplicates Z: 7 2.451 1.302 0.043 0.310 1.000 0.500 CB 0.910 Z: 11 10.198 1.879 0.345 0.745 0.800 0.700 N 1.281 Z: 8 6.423 1.575 0.556 0.730 0.857 0.714 CB 0.940 Z: 13 3.726 1.560 0.506 0.154 0.750 0.417 N 0.933 Z: 11 6.494 2.022 0.006 0.517 1.000 0.700 CB 0.992 11 residues pruned to eliminate duplicates Z: 6 11.182 1.652 0.618 0.817 1.000 0.600 CB 1.421 Z: 8 3.577 1.484 0.057 0.720 0.714 0.571 O 0.990 Z: 11 10.400 1.762 0.235 0.795 1.000 0.900 CB 1.167 11 residues pruned to eliminate duplicates Z: 10 5.273 1.765 0.079 0.313 0.889 0.333 CB 1.278 Z: 9 4.214 1.751 0.290 0.358 0.750 0.375 CB 1.025 9 residues pruned to eliminate duplicates Z: 11 8.441 1.651 0.291 0.794 1.000 0.700 CB 0.968 11 residues pruned to eliminate duplicates Z: 6 4.624 1.313 0.882 0.764 1.000 0.800 CB 0.662 Z: 6 7.980 1.647 0.452 0.864 1.000 1.000 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 2.195 1.736 0.073 0.322 0.600 0.400 CB 1.070 6 residues pruned to eliminate duplicates Z: 6 3.451 1.883 -0.237 0.739 0.800 0.600 O 1.085 Z: 8 4.282 1.692 0.610 0.179 0.714 0.429 O 1.225 Z: 8 3.127 1.616 0.586 0.712 1.000 0.429 CB 0.381 8 residues pruned to eliminate duplicates Z: 18 7.829 1.873 0.485 0.351 0.824 0.471 CB 0.974 8 residues pruned to eliminate duplicates Z: 6 2.060 1.242 0.503 0.296 1.000 0.800 CB 0.620 Z: 6 6.082 1.435 0.360 0.789 1.000 0.600 CA 1.081 Z: 7 3.252 1.735 0.106 0.245 0.667 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 10 13.217 1.921 0.619 0.615 1.000 0.556 CB 1.270 12 residues pruned to eliminate duplicates Z: 6 6.126 1.842 0.161 0.609 0.800 0.600 CB 1.444 6 residues pruned to eliminate duplicates Z: 10 6.199 1.648 -0.056 0.840 1.000 0.778 CB 0.991 Z: 7 2.700 1.468 0.417 0.312 0.500 0.333 O 1.307 Z: 7 5.341 1.261 0.715 0.592 0.833 0.667 CB 1.108 Z: 7 7.714 1.843 0.394 0.679 0.833 0.667 N 1.248 Z: 6 3.546 1.714 -0.268 0.757 1.000 0.800 CB 1.006 Z: 10 14.841 1.929 0.432 0.761 0.889 0.778 CB 1.599 10 residues pruned to eliminate duplicates Z: 8 4.844 1.515 0.070 0.722 0.857 0.429 CB 1.078 Z: 6 2.439 1.575 0.250 0.299 0.800 0.400 CB 0.866 Z: 13 6.897 1.746 0.327 0.342 0.750 0.417 CB 1.361 Z: 7 3.574 1.684 0.303 0.425 0.667 0.500 O 1.079 Z: 8 10.190 1.777 0.498 0.674 1.000 0.714 CB 1.232 8 residues pruned to eliminate duplicates Z: 6 2.128 1.527 0.098 0.476 0.600 0.400 CB 0.970 Z: 18 3.740 1.431 0.109 0.331 0.765 0.294 CB 0.899 Z: 7 4.552 1.647 0.140 0.696 0.667 0.333 N 1.241 Z: 6 5.536 1.460 0.217 0.624 1.000 0.400 O 1.240 Z: 6 11.314 2.013 0.421 0.719 1.000 0.800 N 1.451 9 residues pruned to eliminate duplicates Z: 6 2.442 1.458 0.184 0.472 0.600 0.400 CB 1.085 Z: 9 3.865 1.601 0.156 0.475 0.625 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 12 10.915 1.854 0.463 0.803 0.909 0.545 CB 1.025 13 residues pruned to eliminate duplicates Z: 9 6.477 1.772 0.798 0.468 0.750 0.375 CB 0.990 9 residues pruned to eliminate duplicates Z: 6 3.947 1.515 0.495 0.489 1.000 0.600 CB 0.788 Z: 6 6.411 1.468 0.660 0.725 1.000 0.600 CB 0.960 Z: 7 7.146 1.958 0.223 0.478 0.833 0.667 CB 1.494 7 residues pruned to eliminate duplicates Z: 10 11.539 1.942 0.370 0.737 0.889 0.556 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 6.178 1.633 0.441 0.647 0.833 0.667 CB 1.122 Z: 8 6.701 1.762 0.249 0.774 1.000 0.857 CB 0.904 8 residues pruned to eliminate duplicates Z: 11 4.577 1.501 0.345 0.374 0.900 0.500 N 0.911 Z: 11 8.325 1.998 0.051 0.643 0.700 0.400 CB 1.568 7 residues pruned to eliminate duplicates Z: 6 6.803 1.603 0.469 0.842 1.000 1.000 CB 0.963 Z: 7 6.455 1.720 0.179 0.702 0.833 0.833 O 1.297 9 residues pruned to eliminate duplicates Z: 7 3.039 1.741 0.187 0.264 0.667 0.667 CB 1.178 Z: 8 7.697 1.545 0.828 0.788 0.857 0.571 CB 0.933 Z: 15 6.835 1.887 0.091 0.294 0.929 0.429 N 1.204 15 residues pruned to eliminate duplicates Z: 8 12.595 1.926 0.233 0.864 1.000 1.000 CB 1.471 8 residues pruned to eliminate duplicates Z: 6 5.524 2.043 0.138 0.458 0.800 0.400 CB 1.386 6 residues pruned to eliminate duplicates Z: 6 5.486 1.594 0.502 0.752 0.800 0.600 CB 1.023 Z: 12 5.747 1.701 0.247 0.485 0.818 0.273 N 1.013 11 residues pruned to eliminate duplicates Z: 9 5.201 1.892 -0.147 0.617 0.875 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 7.634 1.816 0.075 0.796 1.000 0.625 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 4.300 1.646 0.585 0.312 0.667 0.333 N 1.243 Z: 10 2.969 1.681 0.439 0.492 0.778 0.444 CB 0.530 Z: 12 11.605 1.869 0.516 0.741 0.818 0.455 CB 1.215 11 residues pruned to eliminate duplicates Z: 9 11.495 1.882 0.667 0.690 0.875 0.250 CB 1.244 Z: 6 2.639 1.623 0.116 0.298 0.800 0.600 CB 1.022 Z: 7 2.838 1.447 0.769 0.360 0.500 0.333 N 1.053 7 residues pruned to eliminate duplicates Z: 7 6.819 1.425 0.829 0.711 0.833 0.500 N 1.058 Z: 9 11.119 1.796 0.396 0.744 0.875 0.625 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 3.658 1.817 -0.083 0.451 0.875 0.375 CB 0.933 8 residues pruned to eliminate duplicates 6 0.784 1.360 0.512 0.444 0.600 0.600 CB 0.301 ? Z: 11 7.994 1.692 0.072 0.719 0.900 0.700 CB 1.270 Z: 7 2.717 1.304 0.760 0.296 0.667 0.333 CB 0.911 Z: 8 5.152 1.551 0.562 0.406 0.857 0.714 O 1.035 Z: 6 3.391 1.346 -0.156 0.784 1.000 0.400 O 1.039 Z: 15 13.158 1.921 0.344 0.817 0.929 0.571 CB 1.114 15 residues pruned to eliminate duplicates Z: 14 10.894 1.928 0.422 0.821 0.923 0.615 CB 0.904 13 residues pruned to eliminate duplicates Z: 15 11.973 1.801 0.673 0.510 0.786 0.429 N 1.338 15 residues pruned to eliminate duplicates Z: 13 11.658 2.096 0.002 0.778 0.917 0.750 CB 1.368 13 residues pruned to eliminate duplicates Z: 12 6.889 1.496 0.554 0.515 0.727 0.545 N 1.211 Z: 11 5.815 1.654 0.615 0.381 0.700 0.400 CB 1.117 6 residues pruned to eliminate duplicates Z: 6 2.189 1.522 0.208 0.294 0.800 0.600 CB 0.838 Z: 11 3.867 1.785 0.187 0.596 0.800 0.300 CB 0.658 11 residues pruned to eliminate duplicates Z: 8 13.046 1.862 0.357 0.774 1.000 0.714 N 1.532 8 residues pruned to eliminate duplicates Z: 7 5.104 1.903 -0.077 0.791 1.000 0.833 CB 0.919 7 residues pruned to eliminate duplicates Z: 6 4.860 1.694 0.526 0.748 1.000 0.800 CB 0.674 6 residues pruned to eliminate duplicates Z: 10 10.990 1.952 0.443 0.682 0.778 0.556 N 1.415 14 residues pruned to eliminate duplicates Z: 7 5.073 1.788 -0.092 0.804 1.000 1.000 CB 0.978 4 residues pruned to eliminate duplicates 6 1.591 1.170 0.142 0.264 0.800 0.400 N 0.871 ? Z: 11 6.361 1.549 0.291 0.658 0.800 0.400 N 1.086 11 residues pruned to eliminate duplicates Z: 6 3.412 1.610 0.048 0.599 1.000 0.800 N 0.823 6 residues pruned to eliminate duplicates Z: 12 4.685 1.425 0.244 0.780 0.909 0.636 CB 0.685 Z: 7 3.039 1.687 0.458 0.156 0.833 0.500 CB 0.922 Z: 10 8.409 1.630 0.388 0.589 0.889 0.667 CB 1.279 12 residues pruned to eliminate duplicates Z: 18 7.894 1.750 0.347 0.383 0.706 0.529 CB 1.303 20 residues pruned to eliminate duplicates Z: 12 3.780 1.713 0.469 0.247 0.455 0.182 CB 1.334 10 residues pruned to eliminate duplicates Z: 14 8.278 1.636 0.278 0.466 0.846 0.615 CB 1.342 Z: 6 2.439 1.534 1.080 0.282 0.800 0.600 CB 0.547 Z: 9 7.307 1.807 0.701 0.758 0.750 0.625 CB 0.891 9 residues pruned to eliminate duplicates Z: 7 5.685 1.524 0.521 0.747 0.833 0.500 N 0.963 7 residues pruned to eliminate duplicates Z: 12 7.007 1.811 0.156 0.743 0.909 0.727 CB 0.893 13 residues pruned to eliminate duplicates Z: 8 6.345 1.548 0.578 0.468 0.857 0.714 N 1.183 Z: 9 3.601 1.603 0.422 0.131 0.750 0.500 O 1.181 9 residues pruned to eliminate duplicates Z: 6 3.980 1.537 0.858 0.443 0.600 0.400 CB 1.102 Z: 7 2.704 1.386 0.559 0.712 0.833 0.333 CB 0.506 7 residues pruned to eliminate duplicates Z: 14 9.190 1.615 0.694 0.365 0.923 0.615 N 1.167 9 residues pruned to eliminate duplicates 6 1.024 1.843 0.234 0.456 0.400 0.400 CB 0.527 ? Z: 8 8.958 1.893 0.316 0.787 0.857 0.571 CB 1.232 8 residues pruned to eliminate duplicates Z: 8 6.416 1.627 0.421 0.616 0.857 0.571 CB 1.096 Z: 7 5.942 1.725 0.337 0.697 0.833 0.833 N 1.054 Z: 8 9.242 1.734 0.523 0.693 1.000 0.714 N 1.109 8 residues pruned to eliminate duplicates Z: 7 3.106 1.193 0.713 0.258 0.833 0.333 N 0.982 Z: 9 2.409 1.498 0.225 0.262 0.625 0.125 N 0.975 Z: 6 5.062 1.427 0.456 0.686 1.000 0.800 N 0.919 Z: 9 5.720 1.708 0.230 0.691 0.875 0.750 CB 0.924 9 residues pruned to eliminate duplicates Z: 12 6.006 1.620 0.649 0.276 0.909 0.636 CB 0.961 15 residues pruned to eliminate duplicates 8 1.750 1.435 0.155 0.278 0.571 0.143 CB 0.898 ? Z: 7 8.588 1.919 0.214 0.681 1.000 1.000 CB 1.275 8 residues pruned to eliminate duplicates Z: 11 4.800 1.464 0.647 0.392 0.800 0.500 CB 0.882 6 1.884 1.446 0.439 0.400 0.600 0.200 O 0.750 ? Z: 8 9.090 1.849 0.394 0.712 0.857 0.571 O 1.283 14 residues pruned to eliminate duplicates Z: 10 6.239 1.727 0.163 0.503 0.778 0.556 CB 1.328 6 1.488 1.416 0.197 0.617 0.800 0.400 CB 0.439 ? Z: 9 3.129 1.422 0.154 0.333 1.000 0.500 N 0.810 Z: 11 3.628 1.341 0.472 0.246 0.900 0.200 N 0.865 Z: 6 3.752 1.300 0.726 0.655 0.800 0.400 CB 0.809 Z: 13 6.780 1.678 0.309 0.462 0.833 0.500 CB 1.112 13 residues pruned to eliminate duplicates Z: 7 4.966 1.742 0.026 0.685 1.000 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 6 5.830 1.715 0.630 0.453 0.800 0.600 O 1.224 Z: 13 16.771 2.064 0.576 0.725 0.917 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 10 3.771 1.589 0.016 0.483 0.778 0.667 CB 1.018 Z: 13 6.023 1.453 0.383 0.511 0.833 0.583 CB 1.027 11 residues pruned to eliminate duplicates Z: 8 2.470 1.340 0.825 0.321 0.714 0.286 N 0.651 7 1.614 1.226 0.749 0.271 0.833 0.333 CB 0.478 ? Z: 7 3.454 1.410 0.524 0.354 1.000 0.500 C 0.768 Z: 7 3.543 1.457 0.471 0.402 0.833 0.500 CB 0.899 Z: 11 2.648 1.583 0.332 0.251 0.600 0.400 CB 0.882 10 residues pruned to eliminate duplicates Z: 8 2.959 1.501 0.771 0.279 0.714 0.286 CB 0.756 Z: 12 13.102 2.097 0.199 0.793 0.909 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 8 3.848 1.231 0.510 0.542 0.714 0.571 CB 1.051 Z: 6 2.970 1.537 0.359 0.463 1.000 0.400 N 0.660 Z: 11 7.918 1.807 0.493 0.709 0.700 0.600 CB 1.096 11 residues pruned to eliminate duplicates Z: 8 7.981 1.857 0.262 0.529 1.000 0.714 CB 1.250 8 residues pruned to eliminate duplicates Z: 8 5.689 1.562 0.550 0.317 0.857 0.714 N 1.269 8 residues pruned to eliminate duplicates Z: 12 9.598 1.856 0.366 0.409 0.818 0.455 CB 1.533 11 residues pruned to eliminate duplicates 6 0.598 1.359 0.250 0.296 0.400 0.400 N 0.495 ? Z: 6 2.502 1.157 0.483 0.610 1.000 0.800 CB 0.588 Z: 7 2.052 1.413 0.748 0.281 0.500 0.500 C 0.869 Z: 9 4.334 1.539 0.668 0.211 0.750 0.500 N 1.120 Z: 6 3.991 1.781 0.257 0.359 0.800 0.200 O 1.161 Z: 6 2.853 1.668 0.061 0.619 0.800 0.600 CB 0.806 14 residues pruned to eliminate duplicates Z: 10 2.672 1.628 0.359 0.219 0.556 0.444 CB 1.008 Z: 10 6.532 1.798 0.048 0.582 0.778 0.333 N 1.374 10 residues pruned to eliminate duplicates Z: 9 2.864 1.323 0.472 0.415 0.625 0.375 O 0.909 Z: 15 6.655 1.873 0.194 0.367 0.786 0.357 CB 1.168 11 residues pruned to eliminate duplicates Z: 8 3.243 1.470 0.249 0.490 0.714 0.286 O 0.944 8 residues pruned to eliminate duplicates Z: 12 4.854 1.508 0.854 0.287 0.636 0.091 CB 1.046 Z: 15 9.443 1.698 0.259 0.552 0.929 0.571 N 1.209 17 residues pruned to eliminate duplicates Z: 7 6.234 1.864 0.570 0.632 0.667 0.333 CB 1.152 10 residues pruned to eliminate duplicates Z: 13 6.432 1.519 0.544 0.288 0.833 0.417 CB 1.205 Z: 10 4.589 1.596 0.413 0.396 0.778 0.333 CB 0.973 10 residues pruned to eliminate duplicates Z: 11 11.572 1.884 0.420 0.855 1.000 0.800 CB 1.010 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.841 1.939 0.193 0.531 0.667 0.333 CB 1.500 7 residues pruned to eliminate duplicates Z: 6 3.951 1.455 0.334 0.461 1.000 0.400 N 0.947 6 residues pruned to eliminate duplicates Z: 11 14.200 1.934 0.346 0.679 0.900 0.200 N 1.626 11 residues pruned to eliminate duplicates Z: 6 2.266 1.650 -0.009 0.333 0.600 0.600 CB 1.240 Z: 6 6.950 1.918 0.092 0.740 1.000 0.600 O 1.197 Z: 7 5.876 1.659 0.342 0.664 1.000 0.667 O 0.926 7 residues pruned to eliminate duplicates 6 1.167 1.655 0.008 0.391 0.600 0.200 CB 0.585 ? Z: 7 2.669 1.887 -0.114 0.424 0.667 0.167 CB 1.058 Z: 12 5.819 1.909 0.251 0.356 0.636 0.364 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 4.887 1.761 0.043 0.448 0.800 0.400 N 1.568 6 residues pruned to eliminate duplicates Z: 9 4.657 1.739 0.482 0.382 0.625 0.125 CB 1.158 9 residues pruned to eliminate duplicates Z: 7 7.103 1.849 0.330 0.489 0.833 0.667 CB 1.431 12 residues pruned to eliminate duplicates Z: 6 2.088 2.006 0.098 0.228 0.400 0.400 CB 1.455 Z: 6 3.430 1.771 -0.022 0.428 0.800 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 6 5.490 1.538 0.611 0.435 0.800 0.600 N 1.324 6 residues pruned to eliminate duplicates Z: 17 4.917 1.662 0.315 0.302 0.625 0.375 CB 1.122 17 residues pruned to eliminate duplicates Z: 8 5.709 1.932 0.191 0.440 0.714 0.286 CB 1.396 8 residues pruned to eliminate duplicates Z: 11 5.400 1.892 0.192 0.251 0.700 0.200 CB 1.441 Z: 9 6.923 1.535 0.597 0.558 0.875 0.625 N 1.078 9 residues pruned to eliminate duplicates Z: 12 7.959 1.814 0.470 0.416 0.818 0.364 CB 1.200 13 residues pruned to eliminate duplicates Z: 6 5.357 1.609 0.230 0.616 1.000 0.200 CB 1.084 6 residues pruned to eliminate duplicates Z: 10 7.760 1.833 0.602 0.416 0.778 0.444 N 1.237 10 residues pruned to eliminate duplicates Z: 12 9.142 1.825 0.130 0.445 1.000 0.364 CB 1.415 12 residues pruned to eliminate duplicates Z: 6 4.552 1.813 0.314 0.423 1.000 0.400 CB 0.926 Z: 7 7.070 1.592 0.485 0.498 1.000 0.667 CB 1.223 7 residues pruned to eliminate duplicates Z: 10 5.322 1.822 0.535 0.250 0.667 0.444 CB 1.270 10 residues pruned to eliminate duplicates Z: 11 5.046 1.812 0.340 0.336 0.800 0.600 CB 0.982 11 residues pruned to eliminate duplicates Z: 13 5.027 1.845 0.360 0.315 0.667 0.500 CB 1.064 13 residues pruned to eliminate duplicates Z: 8 4.672 1.705 0.475 0.280 0.857 0.857 CB 1.051 8 residues pruned to eliminate duplicates Z: 8 6.760 1.879 0.191 0.389 1.000 1.000 CB 1.285 8 residues pruned to eliminate duplicates Z: 9 10.697 1.972 0.337 0.504 0.875 0.500 CB 1.633 10 residues pruned to eliminate duplicates Z: 6 3.684 1.562 0.135 0.377 1.000 0.200 N 1.060 6 residues pruned to eliminate duplicates Z: 10 8.648 1.913 0.186 0.371 0.889 0.444 CB 1.640 12 residues pruned to eliminate duplicates Z: 6 8.690 1.889 0.704 0.458 0.800 0.400 O 1.576 13 residues pruned to eliminate duplicates Z: 6 3.005 1.177 0.907 0.405 0.800 0.400 N 0.827 6 residues pruned to eliminate duplicates Z: 11 5.433 1.838 0.109 0.354 0.700 0.300 N 1.410 10 residues pruned to eliminate duplicates Z: 6 3.125 1.565 0.644 0.670 1.000 0.400 CB 0.464 6 residues pruned to eliminate duplicates Z: 9 8.046 1.564 1.024 0.700 0.875 0.500 N 0.856 9 residues pruned to eliminate duplicates Z: 8 7.018 1.599 0.669 0.708 0.857 0.429 N 0.960 8 residues pruned to eliminate duplicates Z: 8 6.161 1.603 0.583 0.654 0.857 0.714 N 0.928 10 residues pruned to eliminate duplicates Z: 7 7.185 1.542 0.601 0.687 0.833 0.500 N 1.201 7 residues pruned to eliminate duplicates Z: 8 11.113 1.659 0.716 0.682 1.000 0.286 CB 1.249 9 residues pruned to eliminate duplicates Z: 7 9.906 1.828 0.463 0.643 0.833 0.667 CB 1.588 7 residues pruned to eliminate duplicates Z: 9 8.792 1.780 0.551 0.514 0.875 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 8.238 1.776 0.489 0.457 0.875 0.375 CB 1.315 9 residues pruned to eliminate duplicates Z: 7 12.519 1.874 0.535 0.635 1.000 0.500 N 1.565 8 residues pruned to eliminate duplicates Z: 7 10.911 1.825 0.411 0.558 1.000 0.500 CB 1.635 7 residues pruned to eliminate duplicates Z: 6 7.192 1.834 0.348 0.607 1.000 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 8 6.735 2.042 0.240 0.462 0.714 0.571 N 1.464 8 residues pruned to eliminate duplicates Z: 14 9.605 2.082 0.042 0.514 0.846 0.462 CB 1.431 17 residues pruned to eliminate duplicates Z: 22 12.265 1.939 0.275 0.451 0.905 0.619 CB 1.258 25 residues pruned to eliminate duplicates Z: 13 10.981 1.844 0.249 0.668 1.000 0.833 CB 1.178 13 residues pruned to eliminate duplicates Z: 10 9.889 1.758 0.330 0.794 0.889 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 15 7.005 1.727 0.204 0.408 0.857 0.643 N 1.157 15 residues pruned to eliminate duplicates Z: 26 12.091 1.840 0.333 0.367 0.880 0.480 CB 1.293 18 residues pruned to eliminate duplicates Z: 10 11.561 1.915 0.489 0.867 1.000 1.000 CB 0.989 10 residues pruned to eliminate duplicates Z: 8 5.321 1.874 0.094 0.631 0.857 0.714 CB 1.012 8 residues pruned to eliminate duplicates Z: 11 6.366 1.680 0.219 0.479 0.900 0.700 CB 1.116 11 residues pruned to eliminate duplicates Z: 14 6.296 1.550 0.381 0.484 0.846 0.692 CB 0.980 14 residues pruned to eliminate duplicates Z: 10 6.925 1.809 0.296 0.509 0.889 0.444 CB 1.098 10 residues pruned to eliminate duplicates Z: 17 6.023 1.707 0.380 0.351 0.750 0.375 CB 1.002 17 residues pruned to eliminate duplicates Z: 11 10.032 1.880 0.184 0.702 0.900 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 10.543 1.875 0.272 0.615 0.900 0.400 CB 1.392 11 residues pruned to eliminate duplicates Z: 12 7.926 1.756 0.262 0.492 0.818 0.455 CB 1.329 12 residues pruned to eliminate duplicates Z: 9 9.342 1.834 0.327 0.645 0.875 0.375 CB 1.355 10 residues pruned to eliminate duplicates Z: 13 10.712 1.720 0.500 0.584 0.833 0.667 N 1.327 13 residues pruned to eliminate duplicates Z: 9 9.935 1.855 0.331 0.707 0.875 0.625 CB 1.346 9 residues pruned to eliminate duplicates Z: 11 11.473 1.837 0.544 0.682 0.800 0.800 N 1.352 10 residues pruned to eliminate duplicates Z: 12 13.324 1.863 0.279 0.729 1.000 0.455 CB 1.372 11 residues pruned to eliminate duplicates Z: 11 9.185 1.828 0.312 0.710 1.000 0.500 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 11.026 1.839 0.454 0.801 0.875 0.750 CB 1.280 10 residues pruned to eliminate duplicates Z: 6 12.407 1.875 0.427 0.774 1.000 0.800 CB 1.628 37 residues pruned to eliminate duplicates Z: 6 9.781 1.824 0.292 0.740 1.000 0.600 O 1.497 6 residues pruned to eliminate duplicates Z: 14 11.326 1.659 0.521 0.509 0.923 0.615 CB 1.336 12 residues pruned to eliminate duplicates Z: 8 10.022 1.707 0.480 0.764 0.857 0.571 O 1.383 8 residues pruned to eliminate duplicates Z: 15 6.534 1.624 0.296 0.407 0.786 0.429 CB 1.163 15 residues pruned to eliminate duplicates Z: 12 5.371 1.529 0.494 0.326 0.727 0.455 CB 1.180 12 residues pruned to eliminate duplicates Z: 13 7.280 1.682 0.413 0.526 0.667 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 7 5.611 1.748 0.551 0.386 0.667 0.333 CB 1.431 7 residues pruned to eliminate duplicates Z: 6 4.118 1.449 0.612 0.409 1.000 0.800 CB 0.868 6 residues pruned to eliminate duplicates Z: 7 9.098 1.736 0.697 0.506 0.833 0.500 C 1.504 7 residues pruned to eliminate duplicates Z: 12 10.852 2.067 0.554 0.336 0.727 0.182 CB 1.675 12 residues pruned to eliminate duplicates Z: 6 4.946 1.509 0.192 0.434 1.000 0.600 CA 1.316 6 residues pruned to eliminate duplicates Z: 12 11.601 1.986 0.606 0.353 0.818 0.273 CB 1.572 12 residues pruned to eliminate duplicates Z: 7 8.907 1.971 0.264 0.781 0.833 0.333 N 1.367 7 residues pruned to eliminate duplicates Z: 8 9.573 1.883 0.478 0.637 0.857 0.286 N 1.334 7 residues pruned to eliminate duplicates Z: 6 10.016 1.889 0.559 0.809 1.000 0.800 N 1.162 6 residues pruned to eliminate duplicates Z: 6 5.030 1.603 0.654 0.415 0.800 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 6 7.499 2.030 0.504 0.393 0.800 0.200 CB 1.538 6 residues pruned to eliminate duplicates Z: 8 4.443 1.582 0.532 0.433 0.714 0.571 CB 1.040 Z: 16 7.294 1.783 0.297 0.296 0.800 0.400 CB 1.279 24 residues pruned to eliminate duplicates Z: 13 9.988 1.943 0.344 0.436 0.833 0.583 CB 1.416 22 residues pruned to eliminate duplicates Z: 11 8.384 1.747 0.329 0.651 0.900 0.700 N 1.103 14 residues pruned to eliminate duplicates Z: 10 6.596 1.727 0.141 0.575 0.889 0.333 N 1.167 10 residues pruned to eliminate duplicates Z: 8 3.530 1.684 0.108 0.516 0.714 0.429 N 0.986 8 residues pruned to eliminate duplicates Z: 8 3.301 1.731 0.071 0.582 0.571 0.429 N 1.089 Z: 7 9.993 1.960 0.577 0.726 0.833 0.333 N 1.292 17 residues pruned to eliminate duplicates Z: 8 11.211 1.802 0.601 0.775 1.000 0.286 N 1.152 7 residues pruned to eliminate duplicates Z: 7 9.221 1.961 0.354 0.779 0.833 0.333 N 1.330 7 residues pruned to eliminate duplicates Z: 10 9.800 1.734 0.418 0.734 0.889 0.444 N 1.211 10 residues pruned to eliminate duplicates Z: 8 7.299 1.643 0.281 0.495 1.000 0.714 CB 1.318 Z: 7 4.087 1.700 0.286 0.618 0.833 0.333 CB 0.820 7 residues pruned to eliminate duplicates Z: 7 3.004 1.883 0.297 0.792 0.833 0.500 CB 0.466 5 residues pruned to eliminate duplicates Z: 7 10.061 2.175 0.123 0.714 1.000 0.333 CB 1.385 7 residues pruned to eliminate duplicates Z: 14 13.001 1.823 0.409 0.808 0.923 0.615 CB 1.163 13 residues pruned to eliminate duplicates Z: 12 16.478 2.162 0.165 0.815 1.000 0.727 CB 1.500 13 residues pruned to eliminate duplicates Z: 14 19.710 1.983 0.473 0.853 0.923 0.769 CB 1.499 13 residues pruned to eliminate duplicates Z: 12 16.232 2.119 0.348 0.793 0.909 0.545 CB 1.457 12 residues pruned to eliminate duplicates Z: 15 10.378 1.951 0.484 0.611 0.786 0.571 CB 1.097 15 residues pruned to eliminate duplicates Z: 14 14.392 2.061 0.528 0.687 0.846 0.615 CB 1.262 14 residues pruned to eliminate duplicates Z: 14 15.341 2.033 0.625 0.609 0.923 0.462 CB 1.259 14 residues pruned to eliminate duplicates Z: 13 14.694 2.080 0.484 0.647 0.917 0.500 CB 1.307 13 residues pruned to eliminate duplicates Z: 13 15.100 2.088 0.473 0.726 0.917 0.750 CB 1.261 13 residues pruned to eliminate duplicates Z: 7 3.516 1.753 0.332 0.431 0.833 0.500 CB 0.792 Z: 10 5.315 1.769 0.361 0.336 0.889 0.333 CB 0.990 8 residues pruned to eliminate duplicates Z: 9 5.136 1.721 0.297 0.633 0.875 0.500 CB 0.821 9 residues pruned to eliminate duplicates Z: 7 5.410 1.878 0.357 0.570 0.833 0.500 CB 0.971 7 residues pruned to eliminate duplicates Z: 7 7.683 1.932 0.680 0.579 1.000 0.500 CB 0.896 7 residues pruned to eliminate duplicates Z: 7 7.929 1.832 0.670 0.642 0.833 0.333 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 8.154 1.881 0.641 0.555 0.875 0.375 CB 1.011 8 residues pruned to eliminate duplicates Z: 8 6.467 1.861 0.433 0.499 0.857 0.286 CB 1.071 8 residues pruned to eliminate duplicates Z: 9 14.094 1.972 0.349 0.719 1.000 0.500 CB 1.536 8 residues pruned to eliminate duplicates Z: 10 16.106 1.868 0.751 0.713 0.889 0.444 N 1.522 11 residues pruned to eliminate duplicates Z: 9 20.570 1.818 1.054 0.815 1.000 0.500 N 1.481 8 residues pruned to eliminate duplicates Z: 10 14.764 1.828 0.760 0.695 0.889 0.444 O 1.440 10 residues pruned to eliminate duplicates Z: 10 18.379 2.018 0.776 0.728 1.000 0.667 CB 1.392 11 residues pruned to eliminate duplicates Z: 7 11.403 1.896 0.691 0.773 0.833 0.500 N 1.369 7 residues pruned to eliminate duplicates Z: 11 12.496 1.894 0.610 0.673 0.900 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 8 4.116 1.393 0.553 0.136 1.000 0.143 CB 1.131 8 residues pruned to eliminate duplicates Z: 18 9.771 1.900 0.184 0.416 0.882 0.471 CB 1.303 20 residues pruned to eliminate duplicates Z: 6 2.744 1.477 0.532 0.399 0.800 0.200 N 0.753 6 residues pruned to eliminate duplicates Z: 17 10.045 1.890 0.225 0.430 0.875 0.500 N 1.332 18 residues pruned to eliminate duplicates Z: 7 4.168 1.633 0.598 0.458 0.667 0.500 N 1.022 7 residues pruned to eliminate duplicates Z: 16 7.477 1.871 0.192 0.377 0.867 0.400 CB 1.139 16 residues pruned to eliminate duplicates Z: 18 12.427 1.903 0.451 0.427 0.882 0.529 CB 1.335 17 residues pruned to eliminate duplicates Z: 6 2.559 1.586 0.051 0.259 0.800 0.400 CB 1.131 6 residues pruned to eliminate duplicates Z: 9 7.703 1.717 0.202 0.824 0.875 0.375 CB 1.139 9 residues pruned to eliminate duplicates Z: 7 7.145 1.877 0.133 0.644 0.833 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 8.572 1.717 0.525 0.614 1.000 0.714 N 1.111 8 residues pruned to eliminate duplicates Z: 9 6.462 1.713 0.411 0.674 0.750 0.625 CB 1.074 9 residues pruned to eliminate duplicates Z: 8 5.292 1.808 0.176 0.539 0.857 0.571 N 1.056 8 residues pruned to eliminate duplicates Z: 6 4.297 1.587 0.221 0.674 0.800 0.800 N 1.056 6 residues pruned to eliminate duplicates Z: 7 4.319 1.501 0.320 0.535 0.833 0.667 N 1.031 7 residues pruned to eliminate duplicates Z: 8 3.867 1.479 0.425 0.516 0.714 0.286 N 0.955 6 residues pruned to eliminate duplicates Z: 7 5.904 1.822 0.443 0.580 0.833 0.333 N 1.019 8 residues pruned to eliminate duplicates Z: 10 9.552 1.998 0.744 0.707 0.778 0.222 CB 0.973 16 residues pruned to eliminate duplicates Z: 11 11.500 1.893 0.907 0.694 0.800 0.500 CB 1.055 10 residues pruned to eliminate duplicates Z: 9 14.248 1.981 0.917 0.759 1.000 0.500 CB 1.054 10 residues pruned to eliminate duplicates Z: 12 12.232 1.702 0.774 0.720 0.909 0.455 CB 1.101 12 residues pruned to eliminate duplicates Z: 12 10.641 1.909 0.602 0.548 0.818 0.545 CB 1.224 12 residues pruned to eliminate duplicates Z: 14 9.417 1.754 0.524 0.549 0.846 0.462 CB 1.100 14 residues pruned to eliminate duplicates Z: 12 9.069 1.937 0.337 0.531 0.727 0.455 CB 1.409 12 residues pruned to eliminate duplicates Z: 9 5.961 1.768 0.515 0.375 0.750 0.500 N 1.198 9 residues pruned to eliminate duplicates Z: 7 2.374 1.563 0.232 0.364 0.833 0.333 N 0.699 7 residues pruned to eliminate duplicates Z: 15 12.924 1.804 0.387 0.656 1.000 0.643 CB 1.194 15 residues pruned to eliminate duplicates Z: 13 13.276 1.846 0.348 0.708 1.000 0.667 CB 1.275 13 residues pruned to eliminate duplicates Z: 13 12.567 1.844 0.544 0.800 1.000 0.833 CB 0.980 13 residues pruned to eliminate duplicates Z: 13 11.292 1.833 0.422 0.701 0.833 0.833 CB 1.250 13 residues pruned to eliminate duplicates Z: 15 12.496 1.746 0.597 0.641 0.929 0.571 CB 1.130 15 residues pruned to eliminate duplicates Z: 7 6.439 1.809 0.562 0.705 1.000 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 12 8.054 1.752 0.369 0.616 0.909 0.545 CB 0.999 12 residues pruned to eliminate duplicates Z: 13 9.566 1.707 0.507 0.595 0.917 0.583 CB 1.069 12 residues pruned to eliminate duplicates Z: 6 4.562 1.645 0.416 0.659 1.000 0.400 CB 0.756 5 residues pruned to eliminate duplicates Z: 8 11.999 1.674 0.547 0.793 1.000 0.714 N 1.355 8 residues pruned to eliminate duplicates Z: 9 9.367 1.605 0.586 0.698 1.000 0.375 CB 1.086 8 residues pruned to eliminate duplicates Z: 6 5.471 1.849 0.430 0.616 0.600 0.400 N 1.382 6 residues pruned to eliminate duplicates Z: 8 5.563 1.683 0.201 0.361 1.000 0.143 CB 1.208 Z: 10 11.355 1.876 0.454 0.567 0.889 0.667 CB 1.462 Z: 10 8.876 1.854 0.522 0.644 0.778 0.556 CB 1.178 15 residues pruned to eliminate duplicates Z: 14 7.119 1.622 0.225 0.565 0.846 0.538 CB 1.103 14 residues pruned to eliminate duplicates Z: 9 8.050 1.890 0.451 0.550 0.750 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 9 5.710 1.755 0.106 0.466 0.875 0.625 CB 1.231 9 residues pruned to eliminate duplicates Z: 10 8.909 1.883 0.363 0.625 0.889 0.556 CB 1.157 10 residues pruned to eliminate duplicates Z: 9 8.931 1.938 0.463 0.559 0.875 0.500 CB 1.202 9 residues pruned to eliminate duplicates Z: 16 7.120 1.781 0.573 0.373 0.667 0.333 CB 1.127 8 residues pruned to eliminate duplicates Z: 22 19.594 2.037 0.643 0.560 0.762 0.381 CB 1.582 14 residues pruned to eliminate duplicates Z: 26 16.705 1.981 0.560 0.526 0.760 0.400 CB 1.386 23 residues pruned to eliminate duplicates Z: 15 20.457 1.992 0.704 0.773 0.929 0.714 CB 1.363 15 residues pruned to eliminate duplicates Z: 10 11.901 1.945 0.724 0.501 0.778 0.667 N 1.520 10 residues pruned to eliminate duplicates Z: 28 18.871 1.948 0.550 0.493 0.852 0.519 CB 1.423 29 residues pruned to eliminate duplicates Z: 17 16.385 1.989 0.599 0.607 0.812 0.562 CB 1.432 16 residues pruned to eliminate duplicates Z: 11 13.030 2.076 0.459 0.671 0.800 0.400 CB 1.452 12 residues pruned to eliminate duplicates Z: 16 19.697 1.949 0.519 0.705 1.000 0.467 N 1.426 16 residues pruned to eliminate duplicates Z: 17 17.369 2.024 0.673 0.623 0.812 0.625 CB 1.406 15 residues pruned to eliminate duplicates Z: 25 22.320 2.020 0.602 0.514 0.875 0.458 CB 1.586 25 residues pruned to eliminate duplicates Z: 15 20.149 2.100 0.600 0.723 0.857 0.643 CB 1.528 17 residues pruned to eliminate duplicates Z: 32 23.273 1.933 0.571 0.520 0.871 0.452 CB 1.549 28 residues pruned to eliminate duplicates Z: 14 24.366 2.173 0.627 0.785 0.923 0.615 CB 1.611 14 residues pruned to eliminate duplicates Z: 26 18.914 1.996 0.600 0.496 0.800 0.400 CB 1.486 26 residues pruned to eliminate duplicates Z: 31 18.134 1.904 0.480 0.471 0.833 0.500 CB 1.452 31 residues pruned to eliminate duplicates Z: 28 17.865 1.985 0.446 0.511 0.778 0.481 CB 1.523 28 residues pruned to eliminate duplicates Z: 18 7.045 1.817 0.447 0.204 0.647 0.118 N 1.427 18 residues pruned to eliminate duplicates Z: 31 16.464 1.938 0.454 0.488 0.733 0.367 CB 1.473 31 residues pruned to eliminate duplicates Z: 26 15.465 1.937 0.401 0.513 0.800 0.480 CB 1.407 26 residues pruned to eliminate duplicates Z: 28 17.051 2.015 0.517 0.529 0.704 0.444 CB 1.482 28 residues pruned to eliminate duplicates Z: 29 14.408 1.923 0.402 0.419 0.786 0.357 CB 1.399 29 residues pruned to eliminate duplicates Z: 10 8.491 1.982 0.344 0.448 0.778 0.333 N 1.440 10 residues pruned to eliminate duplicates Z: 17 6.797 1.857 0.300 0.362 0.688 0.250 N 1.188 17 residues pruned to eliminate duplicates Z: 29 17.283 1.909 0.565 0.542 0.857 0.393 CB 1.224 29 residues pruned to eliminate duplicates Z: 8 3.597 1.844 -0.083 0.339 0.857 0.429 CB 1.118 Z: 10 6.937 1.770 0.462 0.326 0.778 0.333 CB 1.391 18 residues pruned to eliminate duplicates 6 1.950 1.609 -0.264 0.598 0.800 0.400 CB 0.839 ? Z: 6 2.544 1.682 -0.178 0.667 0.800 0.800 CB 0.881 6 residues pruned to eliminate duplicates Z: 9 6.958 1.652 0.046 0.625 1.000 0.625 N 1.265 17 residues pruned to eliminate duplicates Z: 9 11.047 1.795 0.296 0.756 1.000 0.750 CB 1.337 10 residues pruned to eliminate duplicates Z: 8 6.556 1.772 0.304 0.600 0.714 0.571 N 1.366 8 residues pruned to eliminate duplicates Z: 17 7.932 1.586 0.476 0.403 0.875 0.375 N 1.072 10 residues pruned to eliminate duplicates Z: 12 11.112 1.703 0.758 0.594 0.909 0.545 CB 1.125 16 residues pruned to eliminate duplicates Z: 11 9.474 1.977 0.469 0.689 0.700 0.400 CB 1.239 12 residues pruned to eliminate duplicates Z: 13 19.004 2.084 0.307 0.851 1.000 0.667 N 1.491 14 residues pruned to eliminate duplicates Z: 13 12.683 1.807 0.311 0.719 0.917 0.667 N 1.383 13 residues pruned to eliminate duplicates Z: 12 12.160 2.174 0.190 0.632 0.818 0.545 CB 1.530 12 residues pruned to eliminate duplicates Z: 11 17.701 2.248 0.291 0.704 1.000 0.400 CB 1.602 11 residues pruned to eliminate duplicates Z: 12 14.468 2.156 0.325 0.681 1.000 0.364 CB 1.293 12 residues pruned to eliminate duplicates Z: 12 10.764 2.111 0.249 0.569 0.818 0.364 CB 1.407 12 residues pruned to eliminate duplicates Z: 15 15.339 1.962 0.384 0.697 0.857 0.500 CB 1.471 15 residues pruned to eliminate duplicates Z: 15 14.130 1.973 0.564 0.690 0.714 0.571 CB 1.439 14 residues pruned to eliminate duplicates Z: 11 15.553 1.901 0.577 0.835 0.800 0.600 CB 1.535 13 residues pruned to eliminate duplicates Z: 10 8.517 1.671 0.754 0.724 0.778 0.444 CB 1.017 10 residues pruned to eliminate duplicates Z: 13 10.061 2.050 0.343 0.463 0.667 0.417 CB 1.643 12 residues pruned to eliminate duplicates Z: 7 15.507 2.127 0.689 0.770 0.833 0.667 O 1.664 7 residues pruned to eliminate duplicates Z: 6 8.641 1.537 0.906 0.633 1.000 0.600 O 1.165 6 residues pruned to eliminate duplicates Z: 18 12.244 1.937 0.594 0.475 0.647 0.412 CB 1.524 18 residues pruned to eliminate duplicates Z: 18 13.606 1.922 0.627 0.484 0.824 0.529 CB 1.303 15 residues pruned to eliminate duplicates Z: 17 16.958 1.918 0.741 0.647 0.812 0.500 CB 1.362 17 residues pruned to eliminate duplicates Z: 9 15.144 1.953 0.432 0.733 1.000 0.500 CB 1.552 12 residues pruned to eliminate duplicates Z: 17 12.093 1.754 0.246 0.680 0.875 0.625 N 1.340 9 residues pruned to eliminate duplicates Z: 9 9.926 1.932 0.449 0.738 0.875 0.750 CB 1.158 9 residues pruned to eliminate duplicates Z: 12 7.595 1.769 0.039 0.479 1.000 0.636 CB 1.272 12 residues pruned to eliminate duplicates Z: 19 9.121 1.790 0.257 0.423 0.778 0.500 CB 1.331 19 residues pruned to eliminate duplicates Z: 19 11.740 1.848 0.265 0.443 0.889 0.500 CB 1.412 20 residues pruned to eliminate duplicates Z: 8 17.125 1.994 0.535 0.795 1.000 0.571 CB 1.633 8 residues pruned to eliminate duplicates Z: 23 14.569 1.923 0.401 0.522 0.773 0.500 CB 1.459 23 residues pruned to eliminate duplicates Z: 21 7.958 1.841 0.501 0.326 0.650 0.450 CB 1.200 21 residues pruned to eliminate duplicates Z: 15 9.261 1.849 0.273 0.453 0.786 0.429 CB 1.404 15 residues pruned to eliminate duplicates Z: 26 16.719 1.869 0.420 0.518 0.880 0.440 CB 1.406 26 residues pruned to eliminate duplicates Z: 25 16.598 1.940 0.382 0.493 0.833 0.458 CB 1.528 25 residues pruned to eliminate duplicates Z: 8 6.486 1.822 -0.027 0.537 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 7 6.554 1.724 0.051 0.700 1.000 0.667 N 1.230 7 residues pruned to eliminate duplicates Z: 10 12.305 1.960 0.709 0.577 0.778 0.111 N 1.462 10 residues pruned to eliminate duplicates Z: 11 11.573 1.974 0.420 0.704 0.800 0.300 N 1.356 11 residues pruned to eliminate duplicates Z: 8 12.066 1.968 0.614 0.616 0.857 0.286 CB 1.502 8 residues pruned to eliminate duplicates Z: 10 9.444 1.837 0.554 0.579 0.778 0.333 CB 1.314 10 residues pruned to eliminate duplicates Z: 10 9.921 1.964 0.392 0.594 0.889 0.333 CB 1.244 10 residues pruned to eliminate duplicates Z: 10 9.746 1.991 0.735 0.544 0.667 0.556 N 1.351 10 residues pruned to eliminate duplicates Z: 12 9.242 1.830 0.478 0.658 0.727 0.364 CB 1.223 10 residues pruned to eliminate duplicates Z: 10 11.184 1.950 0.439 0.686 0.889 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 11 10.373 1.922 0.534 0.617 0.800 0.400 CB 1.245 11 residues pruned to eliminate duplicates Z: 7 4.601 1.857 0.063 0.392 0.667 0.167 O 1.601 Z: 9 5.853 1.652 0.224 0.620 0.875 0.125 O 1.044 15 residues pruned to eliminate duplicates Z: 7 6.133 1.723 0.351 0.541 0.833 0.167 O 1.240 7 residues pruned to eliminate duplicates Z: 7 3.964 1.906 0.311 0.393 0.667 0.167 N 1.088 8 residues pruned to eliminate duplicates Z: 8 8.067 1.970 0.355 0.480 0.857 0.143 CB 1.359 12 residues pruned to eliminate duplicates Z: 7 4.267 1.726 0.419 0.471 0.833 0.500 CB 0.879 3 residues pruned to eliminate duplicates Z: 13 8.215 1.837 0.366 0.455 0.750 0.250 CB 1.318 15 residues pruned to eliminate duplicates Z: 16 5.178 1.767 0.489 0.323 0.533 0.267 N 1.158 16 residues pruned to eliminate duplicates Z: 14 8.577 1.849 0.520 0.569 0.615 0.308 N 1.286 14 residues pruned to eliminate duplicates Z: 17 9.423 1.725 0.779 0.446 0.688 0.375 CB 1.181 15 residues pruned to eliminate duplicates Z: 7 9.162 1.742 0.576 0.673 0.833 0.333 N 1.393 7 residues pruned to eliminate duplicates Z: 8 8.541 1.741 0.643 0.589 0.714 0.286 N 1.451 8 residues pruned to eliminate duplicates Z: 13 6.962 1.722 0.442 0.480 0.750 0.417 CB 1.100 11 residues pruned to eliminate duplicates Z: 7 4.805 1.532 0.847 0.311 0.833 0.500 CB 1.025 6 residues pruned to eliminate duplicates 459 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 6 E: 8 F: 18 G: 13 H: 7 I: 11 J: 12 K: 12 L: 8 M: 7 N: 11 O: 14 P: 12 Q: 8 R: 9 S: 11 T: 9 U: 14 V: 11 W: 10 X: 18 Y: 8 Z: 8 Z: 10 Z: 13 Z: 9 Z: 13 Z: 28 Z: 40 Z: 12 Z: 24 Z: 13 Z: 18 Z: 13 CC for partial structure against native data = 14.06 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.497, Connect. = 0.663 for dens.mod. cycle 1 = 0.300, Contrast = 0.564, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.585, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.729 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.576, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 4360 peaks > 0.5 sigma used to seed fragment search Space for about 1994 unique residues taking solvent into account 944 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 16.577 1.942 0.888 0.821 0.909 0.818 CB 1.135 B: 9 12.379 1.983 0.490 0.883 1.000 0.875 CB 1.071 C: 9 13.195 1.907 0.538 0.688 0.875 0.500 CB 1.530 D: 12 13.278 1.925 0.357 0.841 0.909 0.636 CB 1.257 11 residues pruned to eliminate duplicates E: 6 3.196 1.947 0.682 0.199 0.600 0.200 CB 1.041 F: 8 6.028 1.668 0.305 0.542 0.857 0.286 N 1.173 G: 13 10.161 1.810 0.370 0.845 0.750 0.583 CB 1.173 H: 8 13.725 2.106 0.283 0.788 1.000 0.571 CB 1.491 9 residues pruned to eliminate duplicates I: 8 5.053 1.913 -0.042 0.825 1.000 0.714 CB 0.786 J: 10 8.292 1.895 0.095 0.442 1.000 0.333 CB 1.414 K: 12 8.153 1.694 0.396 0.512 0.909 0.455 CB 1.129 9 residues pruned to eliminate duplicates L: 6 3.707 1.529 0.204 0.648 0.800 0.800 CB 0.981 6 residues pruned to eliminate duplicates M: 7 5.926 1.982 -0.028 0.799 1.000 0.833 CB 0.967 N: 12 3.964 1.694 0.327 0.226 0.727 0.273 CB 1.008 O: 10 4.315 1.648 0.577 0.286 0.667 0.222 CB 1.056 P: 6 4.301 1.669 0.023 0.475 0.800 0.600 CB 1.445 7 residues pruned to eliminate duplicates Q: 7 7.881 2.121 0.187 0.727 0.833 0.500 CB 1.250 R: 6 6.907 2.098 0.131 0.711 0.800 0.600 CB 1.344 S: 7 4.209 2.046 0.202 0.752 0.833 0.833 CB 0.670 7 residues pruned to eliminate duplicates T: 7 5.473 1.969 0.377 0.496 0.667 0.500 CB 1.242 U: 9 5.058 1.631 0.156 0.382 0.875 0.500 CB 1.228 V: 11 11.864 1.943 0.836 0.678 0.700 0.400 CB 1.276 13 residues pruned to eliminate duplicates W: 9 7.473 1.763 0.107 0.593 0.875 0.625 CB 1.415 X: 6 7.095 1.768 0.254 0.809 1.000 1.000 CB 1.093 Y: 8 13.827 1.889 0.729 0.816 0.857 0.571 CB 1.419 8 residues pruned to eliminate duplicates Z: 6 3.426 1.579 0.431 0.450 0.800 0.400 CB 0.893 Z: 11 5.858 1.811 0.552 0.370 0.700 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 6.291 1.808 0.253 0.497 0.833 0.333 N 1.364 5 residues pruned to eliminate duplicates Z: 7 9.913 1.875 0.411 0.642 1.000 0.833 CB 1.340 Z: 8 7.158 1.745 0.092 0.792 1.000 0.714 CB 1.099 Z: 12 15.799 1.899 0.464 0.789 1.000 0.636 CB 1.329 10 residues pruned to eliminate duplicates Z: 8 5.995 1.697 0.579 0.521 0.857 0.429 CB 0.966 Z: 8 6.397 1.808 0.205 0.447 0.857 0.286 CB 1.368 Z: 7 4.780 1.559 0.207 0.782 0.833 0.833 N 0.971 Z: 7 4.484 1.835 0.192 0.562 0.833 0.500 CB 0.946 Z: 7 6.572 1.903 -0.038 0.827 1.000 1.000 CB 1.104 7 residues pruned to eliminate duplicates Z: 7 8.215 1.752 0.366 0.667 1.000 0.667 CB 1.201 6 residues pruned to eliminate duplicates Z: 6 4.605 1.629 0.103 0.628 0.800 0.600 CB 1.270 Z: 6 6.095 2.008 -0.093 0.658 0.800 0.600 CB 1.615 6 residues pruned to eliminate duplicates Z: 7 5.074 1.603 0.523 0.405 0.833 0.500 N 1.126 Z: 11 8.416 1.903 0.307 0.509 0.800 0.500 CB 1.326 13 residues pruned to eliminate duplicates Z: 6 4.103 1.722 0.608 0.342 0.600 0.400 CB 1.313 Z: 10 12.358 1.988 0.543 0.751 1.000 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 6 8.929 1.859 0.614 0.807 0.800 0.800 CB 1.273 6 residues pruned to eliminate duplicates Z: 7 5.363 1.860 0.300 0.380 1.000 0.667 CB 1.028 6 1.874 1.298 0.545 0.296 0.600 0.600 O 0.876 ? Z: 10 4.253 1.668 0.117 0.357 0.778 0.333 CB 1.141 Z: 10 4.845 1.707 0.025 0.510 0.778 0.444 CB 1.175 10 residues pruned to eliminate duplicates Z: 7 3.303 1.447 0.114 0.684 0.667 0.500 N 1.059 Z: 16 8.204 1.835 0.191 0.488 0.733 0.400 CB 1.337 Z: 10 11.053 1.892 0.233 0.563 1.000 0.556 CB 1.486 11 residues pruned to eliminate duplicates Z: 8 5.556 1.912 -0.013 0.589 0.857 0.571 CB 1.192 Z: 12 4.906 1.845 0.154 0.486 0.727 0.455 CB 0.968 Z: 6 6.258 1.634 0.395 0.425 1.000 0.600 N 1.327 Z: 8 6.326 1.681 0.830 0.649 0.714 0.571 CB 0.947 Z: 8 4.620 1.713 0.594 0.214 0.857 0.429 CB 1.045 Z: 10 11.276 1.737 0.756 0.773 0.889 0.333 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 6.668 1.833 0.256 0.367 0.833 0.500 N 1.636 8 residues pruned to eliminate duplicates Z: 9 6.432 1.905 0.000 0.605 0.750 0.625 N 1.440 9 residues pruned to eliminate duplicates Z: 14 5.418 1.662 0.353 0.417 0.692 0.538 CB 1.054 14 residues pruned to eliminate duplicates Z: 8 2.842 1.584 0.451 0.366 0.571 0.429 N 0.945 Z: 8 8.706 1.978 0.069 0.700 1.000 0.714 CB 1.296 10 residues pruned to eliminate duplicates Z: 6 4.578 1.723 0.430 0.288 0.800 0.400 N 1.318 Z: 10 8.129 1.891 0.298 0.554 0.889 0.556 CB 1.179 10 residues pruned to eliminate duplicates Z: 8 6.985 1.544 0.600 0.529 0.857 0.571 CB 1.212 Z: 6 6.475 1.682 0.221 0.677 1.000 0.600 O 1.198 Z: 6 4.581 1.403 0.812 0.444 0.800 0.600 N 1.067 Z: 8 7.663 1.741 0.388 0.695 0.857 0.571 CB 1.171 Z: 6 5.471 1.728 0.481 0.373 0.800 0.400 N 1.369 Z: 7 4.135 1.666 0.246 0.553 0.833 0.667 CB 0.927 Z: 9 6.714 1.656 0.248 0.512 1.000 0.375 CB 1.135 Z: 7 6.828 1.654 0.612 0.721 0.833 0.833 N 1.027 Z: 10 13.126 2.173 0.302 0.758 1.000 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 8 6.160 1.806 0.460 0.500 0.857 0.429 N 1.031 Z: 6 5.084 1.677 0.428 0.526 0.600 0.400 C 1.542 6 residues pruned to eliminate duplicates Z: 7 5.453 1.878 0.740 0.619 0.667 0.500 CB 0.913 5 residues pruned to eliminate duplicates Z: 7 2.102 1.242 0.428 0.248 0.667 0.500 O 0.970 Z: 10 4.004 1.751 0.290 0.242 0.667 0.222 CB 1.194 Z: 6 2.779 1.855 0.013 0.293 0.600 0.600 CB 1.390 Z: 7 5.882 1.671 0.631 0.495 0.667 0.667 CB 1.329 Z: 11 13.500 1.888 0.424 0.726 0.800 0.400 CB 1.619 11 residues pruned to eliminate duplicates Z: 7 6.069 1.812 0.266 0.559 0.833 0.500 CB 1.225 7 residues pruned to eliminate duplicates Z: 9 6.661 1.511 0.831 0.308 0.875 0.625 CB 1.205 Z: 7 8.775 1.872 0.464 0.793 1.000 1.000 N 1.011 6 residues pruned to eliminate duplicates Z: 7 7.759 1.943 0.256 0.689 0.833 0.500 N 1.310 7 residues pruned to eliminate duplicates Z: 6 3.594 1.247 0.745 0.611 0.600 0.400 N 1.108 Z: 9 5.648 2.017 0.026 0.763 0.750 0.500 CB 1.019 9 residues pruned to eliminate duplicates Z: 10 4.902 1.844 0.239 0.434 0.778 0.667 CB 0.985 10 residues pruned to eliminate duplicates Z: 6 2.885 1.681 0.443 0.404 0.600 0.400 CB 0.981 Z: 7 2.838 1.813 0.598 0.317 0.500 0.500 CB 0.979 Z: 8 5.369 1.718 0.465 0.528 0.857 0.429 CB 0.916 4 residues pruned to eliminate duplicates 7 1.725 1.260 0.232 0.392 0.667 0.167 CB 0.763 ? Z: 7 4.058 1.817 0.058 0.330 0.833 0.500 N 1.246 Z: 13 5.420 1.457 0.687 0.322 0.750 0.250 CB 1.032 Z: 6 8.103 1.884 0.110 0.609 1.000 0.800 N 1.563 12 residues pruned to eliminate duplicates Z: 10 8.504 1.833 0.304 0.525 0.889 0.667 CB 1.301 4 residues pruned to eliminate duplicates Z: 7 2.993 1.497 0.053 0.827 0.833 0.833 N 0.702 Z: 10 6.436 1.739 0.144 0.417 0.778 0.444 N 1.512 11 residues pruned to eliminate duplicates Z: 11 8.134 1.506 0.622 0.653 0.800 0.500 N 1.142 8 residues pruned to eliminate duplicates Z: 7 4.414 1.847 -0.113 0.724 0.667 0.500 CB 1.348 Z: 9 9.864 2.133 0.443 0.712 1.000 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 8 11.459 1.866 0.278 0.859 1.000 0.714 CB 1.336 Z: 10 5.543 1.479 0.676 0.672 0.778 0.778 CB 0.817 10 residues pruned to eliminate duplicates Z: 7 4.654 1.865 -0.014 0.587 0.667 0.333 CB 1.425 Z: 6 4.499 1.803 0.414 0.640 0.800 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 8 3.359 1.600 0.162 0.447 0.714 0.429 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 4.803 1.636 0.590 0.565 0.800 0.600 CB 0.970 Z: 10 8.132 1.796 0.114 0.610 1.000 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 9 2.977 1.718 0.187 0.307 0.750 0.500 CB 0.852 Z: 8 6.998 2.066 0.466 0.721 0.857 0.857 CB 0.835 8 residues pruned to eliminate duplicates Z: 6 2.908 1.573 0.657 0.344 0.600 0.600 N 0.985 Z: 8 9.791 1.613 0.360 0.820 1.000 1.000 N 1.278 Z: 6 4.861 2.005 -0.315 0.798 1.000 0.800 CB 1.219 6 residues pruned to eliminate duplicates Z: 9 4.144 1.610 0.487 0.460 1.000 0.500 CB 0.638 7 residues pruned to eliminate duplicates Z: 8 2.240 1.424 0.312 0.380 0.714 0.429 CB 0.721 Z: 11 6.006 1.876 0.337 0.507 0.800 0.500 CB 0.940 11 residues pruned to eliminate duplicates Z: 10 7.342 1.790 0.255 0.479 0.889 0.444 CB 1.251 9 residues pruned to eliminate duplicates Z: 12 7.039 1.756 0.398 0.435 0.818 0.455 CB 1.130 11 residues pruned to eliminate duplicates Z: 6 3.870 1.765 -0.069 0.448 0.800 0.400 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 7.291 1.692 1.432 0.362 0.571 0.286 N 1.360 Z: 7 4.862 1.751 0.317 0.412 0.667 0.333 O 1.416 9 residues pruned to eliminate duplicates Z: 16 3.800 1.616 0.183 0.269 0.733 0.333 CB 0.910 8 residues pruned to eliminate duplicates Z: 9 9.008 1.960 0.295 0.667 0.750 0.750 CB 1.435 9 residues pruned to eliminate duplicates Z: 11 7.117 1.903 -0.059 0.801 0.800 0.500 CB 1.208 12 residues pruned to eliminate duplicates Z: 6 4.341 1.250 0.736 0.791 0.800 0.800 O 0.866 6 1.803 1.371 0.572 0.378 0.600 0.600 CB 0.710 ? Z: 6 3.167 1.339 0.463 0.358 0.800 0.200 CB 1.054 6 residues pruned to eliminate duplicates Z: 14 8.324 1.699 0.148 0.755 0.846 0.615 CB 1.115 14 residues pruned to eliminate duplicates Z: 8 13.612 1.942 0.404 0.805 1.000 0.571 N 1.446 8 residues pruned to eliminate duplicates Z: 7 2.652 1.593 0.517 0.256 0.500 0.500 N 1.185 Z: 7 2.801 1.765 -0.082 0.507 0.833 0.333 CB 0.841 Z: 7 5.711 1.647 0.306 0.793 0.667 0.667 N 1.258 7 residues pruned to eliminate duplicates Z: 6 8.733 1.911 0.465 0.750 0.800 0.600 N 1.395 5 residues pruned to eliminate duplicates Z: 11 2.129 1.490 0.916 0.145 0.600 0.300 CB 0.610 11 residues pruned to eliminate duplicates Z: 8 2.123 1.619 0.154 0.477 0.857 0.714 CB 0.513 Z: 7 5.798 1.778 0.239 0.464 0.833 0.333 CB 1.338 Z: 10 6.801 1.638 0.507 0.541 0.778 0.667 CB 1.135 Z: 8 5.233 1.834 -0.025 0.390 0.857 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 6 5.960 1.661 0.227 0.787 0.800 0.600 O 1.269 Z: 7 4.436 2.025 0.090 0.405 0.833 0.500 CB 1.087 7 residues pruned to eliminate duplicates 8 1.305 1.389 0.227 0.271 0.714 0.429 O 0.526 ? Z: 9 4.945 1.784 0.487 0.419 0.625 0.375 N 1.147 6 residues pruned to eliminate duplicates Z: 7 2.804 1.525 0.357 0.452 0.833 0.500 CB 0.697 Z: 9 8.496 1.782 -0.034 0.731 1.000 0.625 N 1.418 7 residues pruned to eliminate duplicates Z: 11 5.304 1.487 1.148 0.377 0.800 0.500 N 0.749 11 residues pruned to eliminate duplicates Z: 6 2.881 1.519 0.494 0.286 0.800 0.600 CB 0.902 Z: 6 2.912 1.154 0.233 0.750 1.000 0.600 CB 0.732 Z: 12 6.356 1.610 0.478 0.239 0.818 0.364 N 1.331 10 residues pruned to eliminate duplicates 6 1.919 1.082 0.230 0.455 1.000 0.800 CB 0.675 ? 6 1.066 1.448 0.230 0.786 1.000 0.600 CB 0.208 ? Z: 8 3.334 1.787 0.226 0.269 0.714 0.429 CB 1.047 8 residues pruned to eliminate duplicates Z: 6 2.532 1.378 0.365 0.215 0.800 0.400 O 1.053 Z: 10 8.216 1.713 0.346 0.398 1.000 0.333 N 1.323 11 residues pruned to eliminate duplicates Z: 6 2.971 1.332 0.614 0.479 0.800 0.400 CB 0.789 Z: 8 2.275 1.398 0.216 0.365 0.571 0.571 CB 1.024 Z: 6 7.621 1.516 0.875 0.791 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 8 3.416 1.471 0.521 0.364 0.714 0.286 N 0.934 Z: 6 4.163 1.746 0.240 0.264 0.800 0.400 CB 1.407 Z: 6 4.255 1.305 0.762 0.414 0.800 0.600 CB 1.132 Z: 9 8.770 1.707 0.810 0.825 0.875 0.500 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 5.295 1.820 0.536 0.395 0.750 0.625 CB 0.997 9 residues pruned to eliminate duplicates Z: 8 5.084 1.539 0.564 0.628 0.857 0.714 CB 0.825 Z: 10 3.362 1.292 0.895 0.366 0.556 0.444 N 0.951 Z: 8 9.580 1.799 0.243 0.664 1.000 0.571 CB 1.391 9 residues pruned to eliminate duplicates Z: 17 5.402 1.582 0.232 0.330 0.812 0.562 CB 1.027 17 residues pruned to eliminate duplicates Z: 6 2.851 1.463 0.212 0.439 0.800 0.600 CB 0.957 Z: 9 5.873 1.805 0.068 0.799 0.875 0.375 CB 0.948 8 residues pruned to eliminate duplicates Z: 6 2.754 1.296 0.488 0.282 0.800 0.600 C 1.021 Z: 6 2.268 1.367 0.413 0.386 0.600 0.600 N 0.987 Z: 6 2.329 1.455 0.072 0.423 0.600 0.400 O 1.206 Z: 7 4.048 1.572 0.212 0.450 0.833 0.333 N 1.096 Z: 13 7.737 1.488 0.248 0.876 0.917 0.833 CB 0.954 Z: 12 5.275 1.592 0.322 0.267 0.909 0.636 CB 1.085 6 1.647 1.398 0.284 0.126 0.600 0.200 C 1.093 ? Z: 7 5.834 1.932 0.528 0.384 0.833 0.500 N 1.095 Z: 7 3.314 1.725 0.494 0.340 0.500 0.333 CB 1.250 7 1.997 1.372 0.200 0.284 0.667 0.167 CB 0.948 ? Z: 6 3.121 1.601 0.414 0.434 0.600 0.400 CB 1.099 Z: 9 13.849 1.648 0.786 0.782 1.000 0.875 CB 1.298 10 residues pruned to eliminate duplicates Z: 6 7.425 1.517 0.940 0.709 1.000 0.800 CB 0.934 Z: 6 3.106 1.692 0.056 0.511 1.000 0.400 CB 0.769 Z: 7 4.661 1.364 0.595 0.648 0.833 0.333 O 0.915 Z: 7 5.040 1.601 0.204 0.679 0.833 0.667 CB 1.086 Z: 10 2.711 1.375 0.401 0.196 0.778 0.556 N 0.867 Z: 6 3.616 1.657 0.016 0.370 0.800 0.800 CB 1.380 Z: 8 3.487 1.381 0.075 0.356 1.000 0.286 N 1.037 8 1.583 1.269 0.334 0.302 0.571 0.286 CB 0.771 ? Z: 9 4.042 1.690 0.200 0.406 0.625 0.375 N 1.245 Z: 9 3.603 1.663 -0.144 0.389 1.000 0.375 CB 1.006 Z: 6 4.606 1.618 0.343 0.475 1.000 0.600 CB 0.972 Z: 6 3.625 1.928 0.025 0.402 0.600 0.600 N 1.516 6 residues pruned to eliminate duplicates Z: 10 5.227 1.627 -0.056 0.704 0.889 0.667 CB 1.059 Z: 9 8.322 1.934 0.235 0.738 1.000 0.500 CB 0.995 9 residues pruned to eliminate duplicates Z: 7 2.866 1.615 0.026 0.699 0.667 0.500 N 0.883 7 residues pruned to eliminate duplicates Z: 14 5.398 1.408 0.582 0.249 0.769 0.231 CB 1.167 7 0.904 1.132 0.613 0.248 0.500 0.333 C 0.540 ? Z: 6 3.488 1.242 0.480 0.799 0.800 0.200 CB 0.817 Z: 6 4.064 1.491 1.121 0.600 0.600 0.400 N 0.871 Z: 8 5.564 1.790 0.246 0.630 0.714 0.429 CB 1.169 Z: 10 4.748 1.579 0.032 0.414 0.889 0.667 N 1.196 Z: 6 4.592 1.632 0.980 0.335 0.600 0.400 C 1.269 Z: 11 2.956 1.651 0.336 0.248 0.600 0.100 N 0.944 Z: 9 8.888 2.024 0.282 0.437 1.000 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 10 4.421 1.421 0.179 0.482 1.000 0.556 CB 0.896 Z: 9 2.600 1.221 0.567 0.466 0.750 0.250 N 0.663 Z: 10 4.212 1.414 0.293 0.328 0.778 0.556 C 1.192 Z: 6 3.087 1.561 -0.145 0.636 1.000 0.200 O 0.911 Z: 11 4.058 1.476 0.249 0.320 0.800 0.400 N 1.061 Z: 10 8.840 1.802 0.288 0.754 0.778 0.778 CB 1.301 10 residues pruned to eliminate duplicates Z: 7 5.794 1.528 0.459 0.594 0.833 0.667 N 1.165 7 residues pruned to eliminate duplicates Z: 8 7.849 1.935 0.010 0.667 1.000 0.714 CB 1.301 10 residues pruned to eliminate duplicates Z: 14 10.110 1.831 0.285 0.410 0.846 0.462 CB 1.546 14 residues pruned to eliminate duplicates 6 1.604 1.924 -0.008 0.100 0.400 0.200 O 1.566 ? Z: 6 4.312 1.529 -0.088 0.758 1.000 1.000 CB 1.100 Z: 12 4.862 1.486 0.546 0.387 0.818 0.545 CB 0.878 Z: 7 2.547 1.317 0.087 0.436 0.833 0.500 C 0.931 Z: 9 5.480 1.606 0.415 0.522 0.875 0.750 CB 0.954 9 residues pruned to eliminate duplicates Z: 7 2.585 1.528 0.126 0.184 0.833 0.333 CB 1.076 Using tripeptides from previous cycle as seeds Z: 6 2.759 1.284 1.046 0.401 0.600 0.400 CB 0.869 Z: 6 4.479 1.396 0.477 0.521 1.000 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 8 4.019 1.522 0.068 0.375 1.000 0.857 N 1.068 Z: 6 2.598 1.205 0.519 0.377 1.000 1.000 CB 0.724 6 residues pruned to eliminate duplicates Z: 6 2.551 1.953 0.098 0.518 0.800 0.400 CB 0.653 6 residues pruned to eliminate duplicates Z: 8 3.927 1.741 0.095 0.474 0.857 0.571 CB 0.933 7 residues pruned to eliminate duplicates Z: 6 6.765 1.722 0.447 0.376 1.000 0.400 O 1.385 5 residues pruned to eliminate duplicates Z: 6 3.756 1.734 0.272 0.293 0.800 0.200 N 1.201 6 residues pruned to eliminate duplicates Z: 7 5.728 1.842 0.258 0.421 0.833 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 9 6.651 1.513 0.437 0.571 1.000 1.000 CB 1.010 6 residues pruned to eliminate duplicates Z: 7 8.061 1.746 0.129 0.577 1.000 0.500 N 1.550 12 residues pruned to eliminate duplicates Z: 6 3.724 1.476 0.874 0.284 0.600 0.600 N 1.280 6 residues pruned to eliminate duplicates Z: 7 2.304 1.378 0.266 0.302 0.667 0.333 CB 1.009 Z: 9 7.333 1.557 0.748 0.602 0.875 0.500 CB 0.988 Z: 7 8.647 1.594 0.906 0.478 1.000 0.667 CA 1.187 8 residues pruned to eliminate duplicates Z: 6 5.943 1.545 0.311 0.664 1.000 0.400 O 1.128 6 residues pruned to eliminate duplicates Z: 9 8.754 1.630 0.706 0.679 1.000 0.250 CB 0.944 8 residues pruned to eliminate duplicates Z: 6 4.974 1.429 0.560 0.817 1.000 0.600 CB 0.758 6 residues pruned to eliminate duplicates Z: 10 7.532 1.593 0.485 0.560 0.889 0.444 N 1.126 10 residues pruned to eliminate duplicates Z: 10 5.775 1.548 0.303 0.468 0.889 0.444 CB 1.110 10 residues pruned to eliminate duplicates Z: 9 7.284 1.664 0.535 0.621 0.875 0.375 CB 1.029 8 residues pruned to eliminate duplicates Z: 8 7.617 1.695 0.422 0.618 0.857 0.714 CB 1.246 8 residues pruned to eliminate duplicates Z: 7 8.505 1.787 0.373 0.505 1.000 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 9 7.721 1.568 0.458 0.635 1.000 0.500 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 9.994 1.818 0.430 0.645 0.875 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 12 7.766 1.543 0.573 0.451 0.818 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 10 9.964 1.769 0.439 0.704 0.889 0.556 N 1.220 10 residues pruned to eliminate duplicates Z: 10 11.345 1.603 0.690 0.776 1.000 1.000 CB 1.094 9 residues pruned to eliminate duplicates Z: 8 8.615 1.654 0.113 0.793 1.000 0.714 CB 1.368 8 residues pruned to eliminate duplicates Z: 9 8.237 1.689 0.450 0.815 0.875 0.750 N 1.034 9 residues pruned to eliminate duplicates Z: 10 7.371 1.657 0.203 0.792 0.889 0.889 CB 1.073 9 residues pruned to eliminate duplicates Z: 7 5.405 1.564 0.381 0.619 0.833 0.667 N 1.095 7 residues pruned to eliminate duplicates Z: 11 5.741 1.642 0.266 0.488 0.800 0.500 CB 1.105 11 residues pruned to eliminate duplicates Z: 13 6.040 1.353 0.655 0.443 0.750 0.417 CB 1.101 Z: 6 5.149 1.302 0.504 0.826 1.000 0.800 O 0.887 7 residues pruned to eliminate duplicates Z: 10 5.491 1.364 0.527 0.615 0.889 0.778 CB 0.886 11 residues pruned to eliminate duplicates Z: 7 4.403 1.789 0.333 0.386 0.833 0.333 CB 1.022 7 residues pruned to eliminate duplicates Z: 12 9.408 1.879 0.616 0.292 0.818 0.364 CB 1.442 11 residues pruned to eliminate duplicates Z: 7 9.325 1.547 0.653 0.694 1.000 0.500 N 1.246 Z: 6 7.977 1.736 0.549 0.758 0.800 0.600 N 1.319 6 residues pruned to eliminate duplicates Z: 7 10.027 1.858 0.141 0.818 1.000 0.333 N 1.465 7 residues pruned to eliminate duplicates Z: 7 9.920 1.903 0.195 0.757 1.000 0.500 N 1.417 7 residues pruned to eliminate duplicates Z: 6 7.827 1.816 0.449 0.786 1.000 0.600 N 1.034 12 residues pruned to eliminate duplicates Z: 7 5.699 1.704 0.567 0.485 1.000 0.333 CB 0.884 6 residues pruned to eliminate duplicates Z: 10 10.165 1.823 0.509 0.583 0.889 0.778 CB 1.280 Z: 9 4.677 1.749 0.256 0.576 0.750 0.500 N 0.932 9 residues pruned to eliminate duplicates Z: 8 2.256 1.719 -0.049 0.367 0.857 0.286 N 0.702 Z: 8 7.406 1.771 0.538 0.778 0.857 0.714 N 0.938 7 residues pruned to eliminate duplicates Z: 7 12.102 1.930 0.479 0.840 1.000 0.667 N 1.292 7 residues pruned to eliminate duplicates Z: 8 6.382 1.880 0.287 0.688 0.714 0.714 N 1.175 Z: 7 10.082 1.900 0.390 0.830 1.000 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 7 6.133 1.842 0.230 0.843 0.833 0.500 N 0.988 7 residues pruned to eliminate duplicates Z: 7 5.272 1.837 0.163 0.695 1.000 0.333 CB 0.843 8 residues pruned to eliminate duplicates Z: 7 2.812 1.651 -0.083 0.513 1.000 0.833 CB 0.749 Z: 9 4.879 1.688 0.138 0.648 1.000 0.500 CB 0.782 14 residues pruned to eliminate duplicates Z: 10 6.546 2.105 0.298 0.602 0.667 0.556 CB 1.087 10 residues pruned to eliminate duplicates 6 1.597 2.322 -0.107 0.410 0.600 0.400 CB 0.631 ? Z: 8 7.973 2.250 0.343 0.557 0.714 0.429 CB 1.320 8 residues pruned to eliminate duplicates Z: 11 8.217 2.091 0.434 0.501 0.700 0.400 N 1.237 11 residues pruned to eliminate duplicates Z: 10 12.284 2.289 0.398 0.588 0.778 0.556 CB 1.512 10 residues pruned to eliminate duplicates Z: 10 14.309 2.294 0.498 0.669 0.889 0.222 CB 1.336 10 residues pruned to eliminate duplicates Z: 12 12.243 1.925 0.475 0.791 0.909 0.636 CB 1.108 11 residues pruned to eliminate duplicates Z: 10 11.101 2.177 0.348 0.673 0.778 0.444 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 11.802 2.281 0.241 0.763 0.889 0.556 CB 1.238 10 residues pruned to eliminate duplicates Z: 16 13.436 1.850 0.516 0.669 0.867 0.733 CB 1.220 12 residues pruned to eliminate duplicates Z: 14 12.659 1.820 0.339 0.845 0.923 0.846 CB 1.161 14 residues pruned to eliminate duplicates Z: 10 6.515 1.851 0.535 0.475 0.778 0.333 N 1.008 10 residues pruned to eliminate duplicates Z: 7 5.600 1.733 0.526 0.481 0.833 0.333 CB 1.057 Z: 7 6.463 1.739 0.668 0.779 1.000 0.500 CB 0.711 6 residues pruned to eliminate duplicates Z: 7 4.101 1.292 0.430 0.658 1.000 0.500 O 0.783 5 residues pruned to eliminate duplicates Z: 6 5.414 1.506 0.291 0.787 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 7 8.140 1.782 0.450 0.409 1.000 0.500 N 1.416 17 residues pruned to eliminate duplicates Z: 7 3.719 1.494 0.173 0.644 1.000 0.333 CB 0.758 7 residues pruned to eliminate duplicates Z: 10 7.208 1.721 0.296 0.623 0.889 0.333 O 1.080 Z: 7 11.692 1.869 0.808 0.764 1.000 0.500 N 1.117 8 residues pruned to eliminate duplicates Z: 8 10.541 1.907 0.612 0.659 0.857 0.571 CB 1.305 9 residues pruned to eliminate duplicates Z: 10 10.123 1.705 0.823 0.623 0.889 0.444 N 1.088 7 residues pruned to eliminate duplicates Z: 8 7.635 1.637 0.870 0.579 0.714 0.143 N 1.224 8 residues pruned to eliminate duplicates Z: 9 8.486 1.841 0.776 0.436 0.750 0.250 CB 1.307 9 residues pruned to eliminate duplicates Z: 8 6.294 1.816 0.440 0.519 0.857 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 9 11.989 1.613 0.934 0.807 1.000 0.375 N 1.039 11 residues pruned to eliminate duplicates Z: 7 5.164 1.492 0.767 0.491 0.833 0.833 O 0.969 7 residues pruned to eliminate duplicates Z: 12 6.729 1.785 0.226 0.387 0.818 0.636 CB 1.277 12 residues pruned to eliminate duplicates Z: 13 8.045 1.814 0.240 0.379 0.833 0.583 N 1.410 10 residues pruned to eliminate duplicates Z: 8 4.739 1.535 0.838 0.429 0.714 0.429 CB 0.957 8 residues pruned to eliminate duplicates Z: 13 6.151 1.737 0.268 0.385 0.750 0.500 CB 1.216 13 residues pruned to eliminate duplicates Z: 12 7.575 1.775 0.197 0.465 0.818 0.727 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 8.373 1.755 0.434 0.455 0.818 0.455 CB 1.284 12 residues pruned to eliminate duplicates Z: 12 7.210 1.789 0.241 0.446 0.909 0.545 CB 1.139 12 residues pruned to eliminate duplicates Z: 8 6.153 1.604 0.711 0.327 0.857 0.000 N 1.196 7 residues pruned to eliminate duplicates Z: 7 5.175 1.541 0.544 0.711 0.833 0.667 O 0.880 7 residues pruned to eliminate duplicates Z: 8 8.618 1.847 0.642 0.546 1.000 0.714 CB 1.027 7 residues pruned to eliminate duplicates Z: 7 6.749 1.635 0.461 0.769 0.833 0.833 CB 1.090 9 residues pruned to eliminate duplicates Z: 6 3.682 1.490 0.457 0.668 1.000 0.800 O 0.649 6 residues pruned to eliminate duplicates Z: 12 3.587 1.599 0.101 0.362 0.636 0.455 N 1.119 11 residues pruned to eliminate duplicates Z: 6 5.339 1.645 0.476 0.641 0.800 0.800 N 1.077 5 residues pruned to eliminate duplicates Z: 6 3.684 1.546 0.409 0.505 0.800 0.600 N 0.941 6 residues pruned to eliminate duplicates Z: 7 5.106 1.676 0.508 0.530 0.833 0.500 N 0.960 7 residues pruned to eliminate duplicates Z: 10 9.842 1.866 0.565 0.601 0.778 0.333 CB 1.312 10 residues pruned to eliminate duplicates Z: 9 13.087 1.972 0.600 0.762 0.875 0.375 CB 1.327 10 residues pruned to eliminate duplicates Z: 10 14.427 1.927 0.820 0.669 0.889 0.444 N 1.319 11 residues pruned to eliminate duplicates Z: 12 12.679 1.775 0.571 0.680 1.000 0.455 CB 1.162 10 residues pruned to eliminate duplicates Z: 10 12.181 1.820 0.590 0.704 0.889 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 8 10.762 1.994 0.787 0.563 0.714 0.143 N 1.503 8 residues pruned to eliminate duplicates Z: 10 8.010 1.885 0.542 0.502 0.778 0.111 CB 1.178 10 residues pruned to eliminate duplicates Z: 10 8.984 2.028 0.651 0.469 0.667 0.111 N 1.383 10 residues pruned to eliminate duplicates Z: 7 4.789 1.663 0.788 0.522 0.667 0.667 N 0.965 6 residues pruned to eliminate duplicates Z: 9 7.155 1.665 0.473 0.698 0.750 0.625 CB 1.148 9 residues pruned to eliminate duplicates Z: 13 11.977 1.703 0.567 0.695 1.000 0.667 CB 1.084 9 residues pruned to eliminate duplicates Z: 14 11.224 1.673 0.479 0.799 1.000 0.692 CB 0.968 14 residues pruned to eliminate duplicates Z: 9 4.344 1.788 0.296 0.569 0.750 0.375 CB 0.827 9 residues pruned to eliminate duplicates Z: 7 5.316 1.812 0.769 0.722 1.000 0.500 CB 0.554 7 residues pruned to eliminate duplicates Z: 8 6.772 1.578 0.776 0.591 0.857 0.286 CB 0.977 8 residues pruned to eliminate duplicates Z: 6 11.547 1.833 1.056 0.731 1.000 0.600 CB 1.113 6 residues pruned to eliminate duplicates Z: 8 9.873 1.812 0.661 0.768 1.000 0.714 CB 0.978 8 residues pruned to eliminate duplicates Z: 7 11.298 1.829 1.015 0.773 1.000 0.667 CB 0.983 7 residues pruned to eliminate duplicates 10 1.807 1.473 0.445 0.166 0.556 0.444 CB 0.765 ? Z: 7 3.716 1.690 0.177 0.314 0.833 0.333 CB 1.124 Z: 6 6.201 1.620 0.402 0.746 0.800 0.600 CB 1.225 5 residues pruned to eliminate duplicates Z: 6 6.286 1.535 0.441 0.696 1.000 0.400 CB 1.062 5 residues pruned to eliminate duplicates Z: 9 6.586 1.490 0.470 0.652 1.000 0.625 CB 0.923 9 residues pruned to eliminate duplicates Z: 6 3.688 1.468 0.276 0.625 0.800 0.200 N 0.978 6 residues pruned to eliminate duplicates Z: 7 5.611 1.654 0.671 0.284 0.833 0.500 CB 1.269 Z: 11 13.025 1.790 0.716 0.755 0.900 0.800 CB 1.187 15 residues pruned to eliminate duplicates Z: 10 11.181 1.778 0.468 0.732 0.889 0.667 CB 1.303 10 residues pruned to eliminate duplicates Z: 8 9.266 1.976 0.601 0.564 0.857 0.429 CB 1.214 8 residues pruned to eliminate duplicates Z: 6 7.633 2.188 0.182 0.546 0.800 0.600 CB 1.577 6 residues pruned to eliminate duplicates Z: 8 8.232 1.947 0.365 0.656 0.857 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 8 7.188 1.810 0.287 0.548 1.000 0.429 N 1.112 8 residues pruned to eliminate duplicates 11 1.976 1.369 0.358 0.073 0.800 0.400 N 0.733 ? Z: 8 10.812 1.825 0.896 0.666 0.857 0.571 N 1.182 8 residues pruned to eliminate duplicates Z: 8 7.062 1.788 0.895 0.547 0.857 0.571 N 0.878 8 residues pruned to eliminate duplicates Z: 13 17.082 2.001 0.472 0.822 1.000 0.667 CB 1.266 13 residues pruned to eliminate duplicates Z: 12 16.631 1.958 0.630 0.824 0.818 0.636 CB 1.451 12 residues pruned to eliminate duplicates Z: 13 18.154 1.949 0.708 0.793 0.833 0.417 CB 1.461 13 residues pruned to eliminate duplicates Z: 13 11.459 1.989 0.342 0.599 0.833 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 13 16.335 1.964 0.508 0.843 1.000 0.917 CB 1.186 15 residues pruned to eliminate duplicates Z: 11 17.514 2.101 0.414 0.827 1.000 0.600 CB 1.404 11 residues pruned to eliminate duplicates Z: 11 12.936 2.042 0.613 0.531 0.900 0.500 N 1.338 11 residues pruned to eliminate duplicates Z: 15 15.990 2.019 0.471 0.689 0.857 0.714 CB 1.412 15 residues pruned to eliminate duplicates Z: 15 13.051 1.969 0.308 0.677 0.857 0.786 CB 1.343 15 residues pruned to eliminate duplicates Z: 29 13.853 1.839 0.433 0.472 0.821 0.464 CB 1.244 15 residues pruned to eliminate duplicates Z: 11 16.749 2.080 0.687 0.853 0.900 0.600 CB 1.240 11 residues pruned to eliminate duplicates Z: 21 15.014 1.854 0.474 0.547 0.900 0.500 CB 1.303 21 residues pruned to eliminate duplicates Z: 9 3.310 1.680 0.045 0.253 0.750 0.125 CB 1.181 9 residues pruned to eliminate duplicates Z: 19 8.538 1.904 0.384 0.390 0.667 0.389 CB 1.287 19 residues pruned to eliminate duplicates Z: 8 2.067 1.654 0.315 0.125 0.571 0.143 N 1.006 8 residues pruned to eliminate duplicates Z: 8 3.229 1.791 0.201 0.132 0.714 0.286 O 1.256 8 residues pruned to eliminate duplicates Z: 15 5.396 1.833 0.162 0.272 0.643 0.357 CB 1.363 14 residues pruned to eliminate duplicates Z: 7 2.636 1.585 0.008 0.419 0.667 0.500 N 1.100 7 residues pruned to eliminate duplicates Z: 11 5.303 1.632 -0.035 0.469 0.900 0.400 CB 1.220 9 residues pruned to eliminate duplicates Z: 8 6.783 1.577 0.165 0.738 1.000 0.571 CB 1.127 8 residues pruned to eliminate duplicates Z: 22 8.835 1.871 0.343 0.393 0.714 0.286 CB 1.203 22 residues pruned to eliminate duplicates Z: 16 7.020 1.853 0.179 0.414 0.667 0.200 CB 1.362 18 residues pruned to eliminate duplicates Z: 7 4.629 1.365 0.570 0.404 0.833 0.167 O 1.171 7 residues pruned to eliminate duplicates Z: 8 11.458 1.805 0.614 0.637 0.857 0.143 CA 1.525 7 residues pruned to eliminate duplicates Z: 10 4.834 1.233 0.563 0.417 1.000 0.333 CB 0.911 Z: 8 7.349 1.705 0.052 0.697 1.000 0.714 CB 1.294 9 residues pruned to eliminate duplicates Z: 8 6.754 1.395 0.527 0.782 1.000 0.714 CB 0.935 7 residues pruned to eliminate duplicates Z: 7 10.991 1.671 0.496 0.806 1.000 0.500 CB 1.374 8 residues pruned to eliminate duplicates Z: 7 8.725 1.714 0.483 0.758 0.833 0.333 CB 1.336 7 residues pruned to eliminate duplicates Z: 7 9.838 1.871 0.582 0.610 0.833 0.500 CB 1.468 13 residues pruned to eliminate duplicates Z: 8 8.893 1.684 0.350 0.713 0.857 0.286 CB 1.423 8 residues pruned to eliminate duplicates Z: 6 5.224 1.618 0.460 0.329 1.000 0.200 CB 1.192 6 residues pruned to eliminate duplicates 9 1.625 1.426 0.099 0.098 0.625 0.375 CB 0.981 ? Z: 11 2.475 1.748 0.159 0.062 0.600 0.300 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 2.620 1.582 0.382 0.403 0.600 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 4.560 1.861 0.117 0.251 0.800 0.200 O 1.633 7 residues pruned to eliminate duplicates Z: 10 8.190 1.721 0.656 0.472 0.889 0.667 CB 1.108 6 residues pruned to eliminate duplicates Z: 12 7.446 1.479 0.445 0.648 0.909 0.545 CB 1.006 11 residues pruned to eliminate duplicates Z: 6 7.408 1.814 0.705 0.613 0.800 0.800 CB 1.204 6 residues pruned to eliminate duplicates Z: 12 6.025 1.671 0.681 0.332 0.727 0.364 CB 1.068 12 residues pruned to eliminate duplicates Z: 8 3.906 1.762 0.451 0.073 0.857 0.429 CB 1.175 8 residues pruned to eliminate duplicates Z: 9 3.633 1.670 0.156 0.310 0.750 0.375 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 9.238 2.043 0.227 0.596 0.714 0.429 N 1.779 6 residues pruned to eliminate duplicates Z: 13 11.333 1.859 0.294 0.776 0.833 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 11 9.554 2.037 0.277 0.688 0.700 0.500 N 1.396 11 residues pruned to eliminate duplicates Z: 11 10.797 1.987 0.221 0.810 0.800 0.700 N 1.343 11 residues pruned to eliminate duplicates Z: 10 13.397 2.156 0.071 0.831 1.000 0.556 N 1.453 10 residues pruned to eliminate duplicates Z: 11 15.052 2.001 0.531 0.769 0.900 0.500 N 1.361 14 residues pruned to eliminate duplicates Z: 13 11.747 1.801 0.386 0.841 1.000 0.750 CB 1.014 12 residues pruned to eliminate duplicates Z: 6 11.869 1.745 0.656 0.845 1.000 0.800 CB 1.366 7 residues pruned to eliminate duplicates Z: 14 13.638 1.790 0.532 0.785 0.846 0.615 CB 1.269 14 residues pruned to eliminate duplicates Z: 12 10.786 1.953 0.592 0.569 0.727 0.455 N 1.345 11 residues pruned to eliminate duplicates Z: 9 9.577 1.832 0.640 0.851 0.875 0.625 CB 0.953 Z: 8 10.600 2.072 0.582 0.772 0.714 0.571 CB 1.345 10 residues pruned to eliminate duplicates Z: 7 11.095 2.102 0.847 0.758 0.667 0.333 CB 1.391 7 residues pruned to eliminate duplicates Z: 6 4.351 1.577 0.763 0.396 0.800 0.600 CB 0.976 6 residues pruned to eliminate duplicates Z: 12 7.297 1.872 0.496 0.290 0.727 0.455 CB 1.368 5 residues pruned to eliminate duplicates Z: 10 12.961 1.961 0.910 0.534 0.778 0.222 CB 1.435 10 residues pruned to eliminate duplicates Z: 9 9.843 1.874 0.659 0.517 0.750 0.250 CB 1.467 9 residues pruned to eliminate duplicates Z: 19 10.411 1.846 0.462 0.387 0.778 0.389 CB 1.318 19 residues pruned to eliminate duplicates Z: 7 15.444 2.191 0.353 0.743 1.000 0.667 N 1.711 7 residues pruned to eliminate duplicates Z: 20 11.606 1.858 0.604 0.331 0.737 0.421 CB 1.459 21 residues pruned to eliminate duplicates Z: 7 12.773 2.160 0.303 0.786 0.833 0.833 N 1.728 7 residues pruned to eliminate duplicates Z: 6 6.712 1.929 0.467 0.506 0.800 0.400 CB 1.318 6 residues pruned to eliminate duplicates Z: 11 4.631 1.827 0.416 0.134 0.800 0.300 CB 1.116 13 residues pruned to eliminate duplicates Z: 11 10.333 2.008 0.191 0.537 0.900 0.600 N 1.463 11 residues pruned to eliminate duplicates Z: 11 3.527 1.684 0.656 0.148 0.500 0.200 CB 1.235 11 residues pruned to eliminate duplicates Z: 8 3.725 1.639 0.318 0.365 0.857 0.571 N 0.879 Z: 8 4.084 1.491 0.160 0.585 0.857 0.143 N 0.960 Z: 7 4.208 1.545 0.077 0.486 1.000 0.500 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 6.104 1.730 0.388 0.716 0.714 0.143 N 1.106 14 residues pruned to eliminate duplicates Z: 6 3.544 1.784 0.177 0.804 1.000 0.800 CB 0.579 6 residues pruned to eliminate duplicates Z: 8 8.114 1.818 0.610 0.553 0.857 0.571 N 1.160 8 residues pruned to eliminate duplicates Z: 7 7.227 1.980 0.409 0.376 0.833 0.333 CB 1.449 7 residues pruned to eliminate duplicates Z: 9 9.205 1.834 0.851 0.492 0.875 0.500 N 1.104 9 residues pruned to eliminate duplicates Z: 6 11.838 1.986 0.819 0.484 1.000 0.400 CB 1.489 6 residues pruned to eliminate duplicates Z: 11 7.853 1.635 0.258 0.622 1.000 0.400 CB 1.076 8 residues pruned to eliminate duplicates Z: 8 9.426 1.901 0.459 0.652 0.857 0.714 CB 1.301 8 residues pruned to eliminate duplicates Z: 11 7.224 1.617 0.475 0.539 1.000 0.600 CB 0.922 11 residues pruned to eliminate duplicates Z: 12 7.944 1.814 0.175 0.420 0.818 0.545 CB 1.493 7 residues pruned to eliminate duplicates Z: 7 6.623 1.843 0.326 0.580 0.833 0.167 O 1.229 7 residues pruned to eliminate duplicates Z: 12 9.404 1.897 0.199 0.430 0.909 0.455 N 1.475 18 residues pruned to eliminate duplicates Z: 9 6.043 1.845 0.344 0.488 0.750 0.250 CB 1.163 9 residues pruned to eliminate duplicates Z: 6 2.324 1.714 0.246 0.326 0.600 0.000 N 0.982 Z: 7 3.895 1.781 0.182 0.334 0.667 0.167 O 1.358 13 residues pruned to eliminate duplicates Z: 11 6.696 1.862 0.541 0.293 0.700 0.200 N 1.329 9 residues pruned to eliminate duplicates Z: 6 3.837 1.700 0.260 0.635 0.600 0.400 N 1.176 5 residues pruned to eliminate duplicates Z: 11 7.870 1.524 0.546 0.701 0.900 0.300 CB 0.977 14 residues pruned to eliminate duplicates Z: 7 2.424 1.524 0.146 0.577 0.500 0.500 O 1.053 7 residues pruned to eliminate duplicates Z: 11 9.640 1.692 0.303 0.544 1.000 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 7 2.066 1.339 0.264 0.453 0.667 0.333 N 0.784 7 residues pruned to eliminate duplicates Z: 6 4.305 1.318 0.723 0.371 1.000 0.400 N 0.974 Z: 7 5.216 1.535 0.627 0.654 0.667 0.333 CB 1.108 Z: 7 5.240 1.640 0.496 0.626 0.833 0.333 CB 0.929 6 residues pruned to eliminate duplicates Z: 6 8.249 1.769 0.496 0.440 1.000 0.200 CB 1.482 12 residues pruned to eliminate duplicates Z: 7 9.987 1.805 0.676 0.505 1.000 0.333 CB 1.340 8 residues pruned to eliminate duplicates Z: 6 3.210 1.386 0.177 0.465 1.000 0.200 CA 0.912 6 residues pruned to eliminate duplicates Z: 7 2.881 1.338 0.337 0.248 0.833 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 9 4.065 1.687 0.363 0.296 0.875 0.250 CB 0.897 9 residues pruned to eliminate duplicates 417 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 7 D: 9 E: 6 F: 9 G: 13 H: 9 I: 7 J: 12 K: 7 L: 6 M: 9 N: 8 O: 11 P: 11 Q: 13 R: 8 S: 9 T: 8 U: 9 V: 15 W: 7 X: 9 Y: 16 Z: 7 Z: 8 Z: 12 Z: 13 Z: 9 Z: 11 Z: 29 Z: 12 Z: 12 Z: 12 Z: 7 Z: 12 Z: 13 Z: 14 Z: 11 CC for partial structure against native data = 15.02 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 26 used as input for final density modification = 0.300, Contrast = 0.492, Connect. = 0.667 for dens.mod. cycle 1 = 0.305, Contrast = 0.555, Connect. = 0.683 for dens.mod. cycle 2 = 0.306, Contrast = 0.603, Connect. = 0.723 for dens.mod. cycle 3 = 0.305, Contrast = 0.595, Connect. = 0.729 for dens.mod. cycle 4 = 0.306, Contrast = 0.593, Connect. = 0.733 for dens.mod. cycle 5 = 0.306, Contrast = 0.591, Connect. = 0.737 for dens.mod. cycle 6 = 0.306, Contrast = 0.590, Connect. = 0.740 for dens.mod. cycle 7 = 0.306, Contrast = 0.590, Connect. = 0.742 for dens.mod. cycle 8 = 0.306, Contrast = 0.589, Connect. = 0.744 for dens.mod. cycle 9 = 0.306, Contrast = 0.589, Connect. = 0.746 for dens.mod. cycle 10 TimeTaking 373.8