null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:51:05 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: ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.ins Phases from ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phi Native data from ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.hkl Listing output to ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.lst Phases output to ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phs Poly-Ala trace output to ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 69678 Reflections read from file ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.phi 69678 Reflections read from file ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.hkl 69678 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000068h^2 +0.000350k^2 -0.000046l^2 +0.000000kl +0.000000hl +0.000000hk 113 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 75 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.738 = 0.248, Contrast = 0.096, Connect. = 0.503 for dens.mod. cycle 1 = 0.254, Contrast = 0.221, Connect. = 0.515 for dens.mod. cycle 2 = 0.264, Contrast = 0.341, Connect. = 0.597 for dens.mod. cycle 3 = 0.274, Contrast = 0.421, Connect. = 0.637 for dens.mod. cycle 4 = 0.286, Contrast = 0.470, Connect. = 0.657 for dens.mod. cycle 5 = 0.296, Contrast = 0.500, Connect. = 0.668 for dens.mod. cycle 6 = 0.300, Contrast = 0.517, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.534, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6241 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1394 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.547 1.572 0.964 0.297 0.800 0.600 CB 1.034 B: 12 5.650 1.555 0.604 0.218 0.818 0.455 CB 1.163 C: 8 3.965 1.555 0.760 0.338 0.714 0.429 CB 0.915 D: 10 6.585 1.615 0.527 0.390 0.778 0.556 CB 1.285 E: 6 6.485 1.713 0.377 0.610 1.000 0.600 CB 1.108 6 residues pruned to eliminate duplicates F: 10 5.958 1.622 0.475 0.273 0.778 0.444 O 1.380 9 residues pruned to eliminate duplicates G: 7 6.731 1.720 0.264 0.598 1.000 0.667 CB 1.151 8 residues pruned to eliminate duplicates H: 15 8.635 1.575 0.548 0.343 0.857 0.500 CB 1.310 6 0.927 1.306 0.363 0.391 0.800 0.400 CB 0.326 ? I: 8 4.438 1.486 0.516 0.430 0.714 0.429 CB 1.121 7 residues pruned to eliminate duplicates J: 8 4.068 1.519 0.384 0.379 0.857 0.571 CB 0.972 K: 9 7.394 1.719 0.471 0.485 0.875 0.625 CB 1.200 L: 6 4.724 1.621 0.827 0.460 0.800 0.800 CB 0.929 M: 12 13.029 1.521 0.577 0.843 1.000 0.636 N 1.219 N: 10 4.471 1.423 0.717 0.476 0.667 0.444 CB 0.938 O: 7 3.344 1.413 0.222 0.390 0.833 0.667 O 1.066 P: 6 5.084 1.570 0.711 0.297 1.000 0.800 N 1.062 6 residues pruned to eliminate duplicates Q: 6 3.508 1.592 0.485 0.342 0.800 0.400 N 0.985 R: 12 3.607 1.679 0.397 0.239 0.818 0.273 CB 0.766 S: 6 3.118 1.481 0.100 0.384 0.800 0.800 N 1.210 T: 11 6.082 1.489 0.732 0.387 0.800 0.400 CB 1.051 U: 6 6.961 1.552 0.822 0.504 0.800 0.400 N 1.371 V: 7 3.187 1.586 0.466 0.294 0.667 0.500 N 1.058 W: 6 4.445 1.444 0.381 0.668 1.000 0.600 CB 0.854 7 1.287 1.073 0.219 0.392 0.500 0.500 N 0.901 ? X: 9 4.643 1.692 0.409 0.342 0.750 0.250 CB 1.091 Y: 9 4.303 1.630 0.493 0.411 0.750 0.625 CB 0.915 9 residues pruned to eliminate duplicates Z: 6 3.278 1.514 0.539 0.305 0.800 0.400 CB 0.977 Z: 13 9.248 1.440 0.496 0.850 0.917 0.667 N 1.001 13 residues pruned to eliminate duplicates Z: 6 2.563 1.412 0.331 0.541 0.800 0.600 CB 0.732 Z: 6 3.666 1.565 0.021 0.732 0.800 0.600 CB 1.041 Z: 6 3.788 1.542 0.307 0.720 1.000 0.600 CB 0.689 Z: 6 6.171 1.456 0.198 0.845 1.000 0.800 CB 1.177 3 residues pruned to eliminate duplicates Z: 16 4.714 1.446 0.521 0.417 0.800 0.533 CB 0.754 6 residues pruned to eliminate duplicates Z: 8 6.426 1.562 0.368 0.594 0.857 0.571 CB 1.212 Z: 11 3.376 1.540 0.405 0.573 0.800 0.600 CB 0.575 Z: 7 3.787 1.701 0.309 0.278 0.833 0.667 CB 1.071 Z: 12 7.776 1.352 0.312 0.873 1.000 0.818 CB 0.963 9 residues pruned to eliminate duplicates Z: 11 10.199 1.502 0.570 0.808 0.800 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 10 5.090 1.375 0.507 0.380 0.889 0.444 CB 1.047 11 residues pruned to eliminate duplicates 7 1.707 1.500 -0.033 0.251 0.667 0.333 N 0.960 ? Z: 6 4.019 1.276 0.387 0.718 1.000 0.800 CB 0.834 6 residues pruned to eliminate duplicates Z: 8 3.252 1.326 0.527 0.364 0.714 0.429 CB 0.983 Z: 7 2.547 1.181 0.742 0.248 0.833 0.333 N 0.811 Z: 6 6.511 1.338 0.628 0.586 1.000 0.600 N 1.232 Z: 8 6.292 1.467 0.868 0.617 0.857 0.429 CB 0.907 Z: 8 4.623 1.519 0.530 0.211 0.857 0.286 CB 1.233 Z: 9 7.199 1.586 0.378 0.413 1.000 0.625 CA 1.276 Z: 6 2.237 1.506 0.105 0.299 0.600 0.400 CB 1.254 Z: 8 2.037 1.453 -0.095 0.311 0.571 0.429 O 1.263 Z: 8 2.742 1.418 0.460 0.286 0.571 0.286 O 1.114 Z: 6 3.545 1.427 0.730 0.529 0.800 0.600 N 0.781 Z: 7 2.838 1.547 0.085 0.253 0.833 0.500 O 1.101 Z: 7 4.220 1.498 0.612 0.451 0.667 0.500 CB 1.126 Z: 11 3.762 1.208 0.211 0.586 0.900 0.700 O 0.832 Z: 13 9.812 1.660 0.585 0.501 1.000 0.833 CB 1.075 Z: 11 4.563 1.495 0.424 0.412 0.800 0.500 CB 0.929 Z: 7 5.509 1.592 0.398 0.541 0.833 0.500 CB 1.165 Z: 6 3.920 1.188 0.751 0.802 1.000 0.800 CB 0.647 Z: 8 4.724 1.394 0.255 0.479 1.000 0.429 N 1.043 6 residues pruned to eliminate duplicates Z: 7 3.654 1.309 0.888 0.520 0.667 0.667 N 0.888 Z: 8 5.914 1.556 0.317 0.605 0.857 0.857 CB 1.152 7 residues pruned to eliminate duplicates 6 1.455 1.508 0.832 0.406 0.600 0.400 CB 0.433 ? Z: 7 4.480 1.456 0.697 0.633 0.833 0.500 N 0.784 Z: 8 2.648 1.270 0.396 0.532 0.714 0.286 N 0.766 Z: 6 3.674 1.174 0.567 0.488 1.000 0.600 N 0.904 Z: 6 4.559 1.616 0.461 0.296 0.800 0.600 O 1.356 Z: 8 2.944 1.269 0.731 0.346 0.571 0.286 CB 1.048 Z: 6 2.500 1.421 0.286 0.432 0.600 0.400 N 1.094 Z: 7 3.105 1.456 0.336 0.456 0.667 0.500 CB 1.022 Z: 7 7.034 1.397 1.120 0.665 0.833 0.500 N 0.999 Z: 7 6.570 1.445 0.656 0.429 1.000 0.667 CB 1.207 Z: 6 2.431 1.270 1.023 0.295 0.800 0.400 N 0.665 Z: 7 2.236 1.471 0.117 0.254 0.833 0.333 CB 0.884 Z: 11 5.597 1.445 0.474 0.308 0.900 0.500 CB 1.142 Z: 8 9.514 1.459 0.782 0.877 1.000 0.571 N 1.004 8 residues pruned to eliminate duplicates Z: 8 4.217 1.459 0.497 0.435 0.714 0.571 CB 1.093 Z: 6 7.375 1.417 0.805 0.703 1.000 0.600 O 1.071 Z: 6 3.494 1.221 0.685 0.313 1.000 0.400 CB 0.934 Z: 7 5.540 1.438 0.863 0.610 0.833 0.833 CB 0.913 Z: 9 6.605 1.487 0.821 0.373 0.875 0.500 O 1.129 Z: 13 4.258 1.501 0.245 0.384 0.750 0.417 CB 0.992 Z: 14 7.230 1.575 0.674 0.400 0.692 0.385 CB 1.221 11 residues pruned to eliminate duplicates Z: 9 4.331 1.518 0.171 0.491 0.750 0.625 CB 1.160 3 residues pruned to eliminate duplicates Z: 7 2.701 1.384 0.371 0.386 0.667 0.667 CB 0.984 Z: 7 8.174 1.674 0.989 0.407 0.833 0.500 CB 1.327 6 residues pruned to eliminate duplicates Z: 7 3.527 1.499 0.341 0.544 0.833 0.500 CB 0.823 5 residues pruned to eliminate duplicates Z: 6 4.941 1.325 0.681 0.623 1.000 0.800 N 0.884 Z: 7 4.090 1.465 0.113 0.537 0.833 0.500 N 1.185 6 residues pruned to eliminate duplicates Z: 6 2.114 1.176 0.492 0.292 0.800 0.600 CA 0.850 Z: 10 5.985 1.290 0.699 0.576 0.889 0.778 CB 0.953 Z: 7 4.271 1.526 -0.027 0.630 0.833 0.667 N 1.246 6 residues pruned to eliminate duplicates Z: 6 6.288 1.586 0.508 0.607 1.000 0.800 CB 1.062 6 residues pruned to eliminate duplicates Z: 8 3.492 1.567 0.321 0.229 0.714 0.571 CB 1.225 Z: 7 5.308 1.551 0.159 0.457 1.000 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 3.089 1.541 0.134 0.470 0.600 0.600 N 1.359 Z: 7 3.513 1.289 0.583 0.312 0.833 0.667 CB 1.039 Z: 9 3.766 1.223 0.529 0.424 0.750 0.375 CB 1.027 Z: 6 2.770 1.510 0.011 0.550 0.800 0.600 CB 0.966 Z: 6 2.678 1.425 0.275 0.385 0.800 0.600 CB 0.931 Z: 6 3.799 1.498 0.447 0.265 0.800 0.400 N 1.281 Z: 6 3.393 1.407 0.514 0.478 0.800 0.600 CB 0.910 Z: 6 4.770 1.457 0.480 0.561 0.800 0.400 N 1.166 Z: 7 4.146 1.533 0.522 0.305 0.667 0.667 N 1.353 6 residues pruned to eliminate duplicates Z: 13 4.113 1.629 0.288 0.289 1.000 0.500 CB 0.717 Z: 8 3.669 1.450 0.377 0.306 0.857 0.571 CB 1.005 Z: 8 5.307 1.500 0.762 0.444 0.857 0.714 N 0.938 6 residues pruned to eliminate duplicates Z: 10 3.749 1.405 0.346 0.344 0.778 0.333 CB 1.006 Z: 8 3.313 1.555 -0.090 0.465 1.000 0.286 CB 0.917 Z: 6 2.890 1.477 0.193 0.375 1.000 0.600 CB 0.838 Z: 6 3.033 1.486 0.151 0.401 0.800 0.600 CB 1.101 Z: 6 4.005 1.399 0.690 0.609 1.000 0.800 CB 0.683 Z: 8 3.740 1.240 0.366 0.674 0.857 0.571 N 0.829 Z: 9 3.429 1.311 0.265 0.402 0.875 0.625 CB 0.926 Z: 9 3.947 1.435 0.431 0.547 0.875 0.500 CB 0.741 Z: 6 2.532 1.272 0.304 0.606 0.800 0.600 CB 0.772 Z: 10 4.253 1.504 0.445 0.232 0.778 0.556 CB 1.145 Z: 7 3.200 1.444 0.387 0.515 0.667 0.667 CB 0.964 Z: 6 2.824 1.622 0.250 0.395 0.600 0.400 O 1.160 Z: 10 2.205 1.295 0.165 0.355 0.889 0.444 CB 0.641 Z: 10 3.657 1.170 0.691 0.296 0.889 0.222 N 0.871 Z: 13 5.287 1.447 0.375 0.386 0.833 0.583 CB 1.039 7 residues pruned to eliminate duplicates Z: 6 3.795 1.412 0.247 0.440 1.000 0.400 N 1.026 Z: 6 2.013 1.251 0.227 0.471 0.600 0.600 O 1.007 Z: 9 3.298 1.283 0.493 0.350 0.875 0.625 CB 0.818 Z: 9 5.881 1.487 0.414 0.430 1.000 0.375 CB 1.064 6 1.049 1.275 0.205 0.564 0.600 0.400 CB 0.478 ? Z: 6 3.474 1.535 0.038 0.553 0.800 0.400 CB 1.158 7 1.859 1.111 0.259 0.374 0.667 0.500 C 0.932 ? Z: 10 4.987 1.514 0.341 0.345 0.778 0.556 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 2.724 1.423 0.006 0.193 1.000 0.800 CA 1.227 Z: 11 3.182 1.316 0.020 0.426 0.900 0.500 N 0.899 Z: 6 4.499 1.445 0.159 0.826 1.000 1.000 N 0.905 Z: 7 3.655 1.530 0.338 0.397 0.833 0.833 CB 0.974 Z: 8 4.712 1.573 0.304 0.377 0.857 0.286 CB 1.155 Z: 10 4.698 1.288 0.699 0.501 0.778 0.556 N 0.920 Z: 6 2.699 1.256 0.662 0.313 0.800 0.200 CB 0.889 Z: 6 3.671 1.345 0.509 0.450 0.800 0.600 N 1.064 Z: 8 8.426 1.453 0.861 0.574 1.000 0.714 CB 1.097 Z: 6 2.160 1.112 0.576 0.738 0.800 0.400 O 0.556 Z: 6 2.990 1.294 0.722 0.636 0.600 0.600 N 0.880 Z: 7 2.556 1.371 0.057 0.519 0.667 0.500 O 1.060 Z: 11 4.854 1.531 0.572 0.258 0.800 0.500 CB 1.051 Z: 6 2.519 1.538 0.059 0.443 0.600 0.400 CB 1.222 Z: 12 3.570 1.401 0.250 0.238 0.818 0.364 CB 1.017 12 residues pruned to eliminate duplicates Z: 7 3.195 1.226 0.467 0.407 0.833 0.667 CB 0.960 Z: 7 4.977 1.537 0.473 0.406 0.833 0.500 N 1.189 Z: 7 3.940 1.363 0.423 0.433 0.833 0.667 CA 1.066 Z: 7 3.868 1.394 0.488 0.379 0.833 0.500 N 1.039 Z: 7 2.037 1.328 0.429 0.245 0.667 0.333 N 0.882 Z: 7 6.189 1.382 0.643 0.576 1.000 0.500 CB 1.034 Z: 11 3.085 1.436 0.232 0.402 0.600 0.500 CB 1.019 Z: 6 2.762 1.309 0.126 0.562 1.000 0.800 CB 0.788 Z: 13 6.517 1.472 0.456 0.462 0.917 0.500 CB 0.996 13 residues pruned to eliminate duplicates Z: 9 8.078 1.425 0.475 0.893 1.000 0.750 O 0.976 Z: 6 3.538 1.602 0.300 0.492 0.800 0.600 CB 0.957 Z: 7 2.720 1.237 0.079 0.561 0.833 0.500 CB 0.941 Z: 6 2.605 1.300 0.387 0.366 0.800 0.400 O 0.932 Z: 6 4.501 1.566 0.330 0.580 0.800 0.600 CB 1.119 6 residues pruned to eliminate duplicates 6 1.760 1.509 0.594 0.283 0.400 0.400 CB 1.045 ? Z: 7 3.631 1.570 0.323 0.255 0.833 0.667 CB 1.134 Z: 7 4.716 1.456 0.679 0.400 1.000 0.667 O 0.875 Z: 9 4.222 1.387 0.335 0.432 0.750 0.500 CB 1.154 Z: 7 3.619 1.288 0.640 0.435 0.667 0.167 N 1.123 Z: 9 4.404 1.508 0.365 0.312 0.750 0.625 CB 1.241 Z: 7 3.022 1.385 0.047 0.354 0.833 0.500 N 1.196 7 residues pruned to eliminate duplicates Z: 9 4.063 1.295 0.352 0.454 0.875 0.625 N 0.983 Z: 9 4.476 1.450 0.955 0.226 0.625 0.375 CA 1.230 Z: 9 5.511 1.369 0.446 0.775 0.875 0.625 O 0.882 8 residues pruned to eliminate duplicates Z: 12 3.853 1.399 0.393 0.378 0.727 0.273 CB 0.933 6 1.662 1.284 0.601 0.460 0.800 0.600 CB 0.471 ? Z: 8 7.724 1.427 0.533 0.697 1.000 0.857 CB 1.115 Z: 6 3.230 1.203 0.841 0.681 1.000 0.400 CB 0.552 Z: 8 2.042 1.363 0.466 0.387 0.714 0.571 CB 0.610 6 1.958 1.386 0.181 0.363 0.800 0.400 N 0.775 ? Z: 15 4.510 1.415 0.558 0.183 0.786 0.286 CB 1.019 Z: 10 2.526 1.412 0.240 0.509 0.889 0.333 CB 0.536 Z: 6 2.830 1.410 0.206 0.694 0.600 0.400 N 1.040 Z: 7 2.070 1.406 0.437 0.365 0.500 0.333 CB 0.967 Z: 11 4.369 1.461 0.124 0.439 0.900 0.800 CB 0.996 Z: 6 2.561 1.444 0.289 0.350 0.800 0.400 CB 0.905 Z: 9 2.304 1.289 0.596 0.219 0.750 0.625 CB 0.734 Z: 6 3.473 1.535 0.650 0.438 0.600 0.400 CB 1.089 9 residues pruned to eliminate duplicates 6 1.312 1.165 -0.191 0.286 0.800 0.400 CB 0.989 ? Z: 10 4.290 1.574 0.403 0.316 0.778 0.444 CB 1.021 Z: 7 4.632 1.297 0.370 0.634 1.000 0.667 CB 0.938 Z: 7 8.161 1.564 0.956 0.322 1.000 0.667 N 1.325 4 residues pruned to eliminate duplicates Z: 6 3.374 1.371 0.746 0.303 1.000 0.800 CB 0.785 6 1.519 1.216 0.113 0.522 1.000 0.800 CB 0.491 ? Z: 7 3.969 1.607 0.010 0.464 0.833 0.667 CB 1.243 Z: 14 5.302 1.474 1.025 0.434 0.923 0.385 CB 0.571 Z: 8 4.534 1.390 0.647 0.373 0.857 0.429 CB 1.000 Z: 8 4.201 1.438 0.551 0.304 0.714 0.429 N 1.239 Z: 6 3.138 1.333 0.393 0.319 0.800 0.400 C 1.153 Z: 6 4.111 1.256 0.917 0.547 0.800 0.600 CB 0.911 Z: 7 4.375 1.388 0.355 0.485 0.833 0.667 O 1.157 5 residues pruned to eliminate duplicates Z: 6 2.505 1.414 0.152 0.643 0.800 0.400 CB 0.752 Z: 10 3.862 1.518 0.340 0.233 0.778 0.556 CB 1.110 9 residues pruned to eliminate duplicates Z: 8 3.278 1.411 0.336 0.413 0.714 0.429 N 1.008 Z: 6 2.913 1.374 0.568 0.613 0.800 0.600 CB 0.679 6 1.340 1.266 -0.200 0.365 0.800 0.600 CB 0.855 ? Z: 6 2.185 1.214 0.148 0.382 1.000 0.400 N 0.795 Z: 6 3.435 1.448 0.866 0.480 0.800 0.600 CB 0.725 8 1.457 1.337 0.564 0.251 0.571 0.429 N 0.614 ? Z: 8 2.767 1.394 0.335 0.519 0.714 0.429 CB 0.772 Z: 6 5.644 1.588 0.326 0.698 0.800 0.600 N 1.250 8 1.968 1.070 0.335 0.703 0.714 0.571 CB 0.606 ? 6 1.894 1.292 0.271 0.477 0.600 0.600 O 0.880 ? Z: 7 2.394 1.297 0.371 0.273 0.833 0.333 CB 0.854 6 1.932 1.304 0.353 0.297 0.600 0.600 C 1.024 ? 6 1.191 1.277 0.316 0.303 0.600 0.400 CA 0.657 ? Z: 6 2.747 1.355 0.633 0.387 0.600 0.400 N 1.043 6 1.937 1.298 0.182 0.467 0.800 0.400 CB 0.730 ? Z: 7 4.631 1.463 0.721 0.411 0.667 0.500 CB 1.237 6 residues pruned to eliminate duplicates Z: 14 5.401 1.390 0.527 0.357 0.846 0.308 CB 0.974 10 residues pruned to eliminate duplicates Z: 10 7.842 1.492 0.161 0.878 1.000 0.889 CB 1.095 9 residues pruned to eliminate duplicates Z: 8 2.212 1.312 0.192 0.340 0.714 0.429 O 0.891 6 1.856 1.235 0.228 0.383 0.600 0.400 CB 1.033 ? Z: 8 4.290 1.652 0.666 0.433 0.857 0.571 CB 0.736 Z: 7 3.791 1.674 0.134 0.351 0.833 0.500 CB 1.149 6 1.876 1.462 -0.063 0.366 0.800 0.600 CB 0.883 ? 8 1.653 1.176 0.168 0.235 0.714 0.286 N 0.866 ? Z: 13 5.457 1.341 0.632 0.399 0.833 0.333 N 0.961 Z: 6 2.712 1.432 0.803 0.514 0.600 0.400 CB 0.772 Z: 10 2.494 1.248 0.354 0.327 0.778 0.444 CB 0.765 Z: 6 5.875 1.587 0.361 0.610 1.000 0.600 O 1.096 8 residues pruned to eliminate duplicates Z: 6 6.811 1.474 0.621 0.757 1.000 0.800 CB 1.015 Z: 6 4.950 1.272 0.355 0.713 1.000 0.800 N 1.059 6 1.677 1.465 -0.253 0.453 0.800 0.600 CB 0.899 ? Z: 6 4.770 1.587 0.677 0.554 0.800 0.400 O 0.950 6 residues pruned to eliminate duplicates Z: 6 3.411 1.040 0.881 0.820 1.000 0.800 O 0.591 Z: 6 5.270 1.537 0.683 0.483 0.800 0.800 CB 1.158 Z: 9 6.679 1.278 0.826 0.614 1.000 0.625 CB 0.908 Z: 7 3.939 1.185 0.401 0.535 1.000 0.667 O 0.936 6 0.866 1.255 -0.281 0.300 0.600 0.600 CB 0.894 ? Z: 6 4.290 1.496 0.078 0.577 1.000 0.800 CB 1.105 6 1.982 1.317 0.029 0.320 0.800 0.600 CB 0.996 ? Z: 8 3.292 1.370 0.383 0.573 0.714 0.714 CB 0.856 Z: 6 3.093 1.131 0.698 0.621 0.800 0.400 CB 0.803 8 residues pruned to eliminate duplicates Z: 8 2.592 1.336 0.474 0.243 0.857 0.286 CB 0.782 Z: 6 2.109 1.304 0.493 0.424 0.800 0.600 CB 0.655 4 residues pruned to eliminate duplicates Z: 8 2.168 1.284 0.632 0.363 0.714 0.429 CB 0.634 6 1.605 1.388 -0.106 0.275 0.800 0.200 O 0.932 ? Z: 17 6.707 1.543 0.390 0.302 0.812 0.438 O 1.200 Z: 8 3.393 1.432 0.409 0.377 0.714 0.286 O 1.015 Z: 7 2.250 1.432 -0.050 0.366 0.833 0.333 CB 0.936 Z: 8 3.776 1.261 0.675 0.411 0.714 0.429 CB 1.038 Z: 6 2.010 1.496 0.221 0.383 0.800 0.600 CB 0.696 Z: 7 2.583 1.298 0.090 0.426 1.000 0.500 N 0.804 Z: 6 2.087 1.427 0.170 0.330 0.600 0.600 CB 1.122 Z: 7 4.259 1.356 0.696 0.489 0.833 0.667 CB 0.917 Z: 12 7.039 1.470 0.484 0.384 1.000 0.545 CB 1.101 7 residues pruned to eliminate duplicates 7 1.754 1.229 0.425 0.312 0.500 0.333 N 1.007 ? Z: 6 2.347 1.261 0.366 0.300 0.800 0.400 CA 0.953 7 1.679 1.189 0.071 0.371 1.000 0.500 CB 0.618 ? Z: 6 2.656 1.367 0.042 0.604 1.000 1.000 CB 0.755 Z: 6 2.382 1.445 -0.084 0.505 0.800 0.600 CB 1.001 Z: 6 3.345 1.355 0.440 0.412 0.800 0.600 N 1.051 Z: 14 3.451 1.410 0.264 0.419 0.846 0.462 CB 0.690 10 residues pruned to eliminate duplicates Z: 7 6.385 1.407 0.420 0.634 1.000 0.333 N 1.150 Z: 6 5.491 1.702 0.811 0.435 0.800 0.400 CB 1.065 Z: 6 2.463 1.052 0.699 0.486 0.800 0.600 N 0.781 Z: 6 3.958 1.503 0.367 0.423 0.800 0.600 CB 1.167 Z: 6 3.208 1.152 0.672 0.520 1.000 0.600 CB 0.730 Z: 9 3.664 1.434 0.542 0.208 0.750 0.375 CB 1.104 Z: 7 4.447 1.503 0.619 0.421 0.833 0.500 CB 0.973 6 1.476 1.413 -0.097 0.326 0.800 0.800 CB 0.783 ? Z: 6 3.583 1.401 0.749 0.191 1.000 0.600 N 0.946 6 residues pruned to eliminate duplicates Z: 6 4.064 1.519 0.218 0.506 1.000 0.400 CB 0.977 Z: 8 3.728 1.311 0.671 0.539 0.571 0.286 O 1.084 Z: 6 3.007 1.417 0.103 0.410 0.800 0.600 O 1.182 Z: 16 5.886 1.494 0.487 0.309 0.733 0.267 CB 1.153 Z: 11 4.606 1.357 0.662 0.491 0.800 0.700 CA 0.814 11 residues pruned to eliminate duplicates Z: 9 2.287 1.250 0.543 0.192 0.625 0.500 N 0.969 Z: 6 3.043 1.386 0.170 0.505 0.800 0.800 N 1.044 6 residues pruned to eliminate duplicates Z: 6 2.394 1.477 0.298 0.363 0.600 0.400 N 1.078 Z: 6 2.971 1.390 0.240 0.201 1.000 0.400 CB 1.100 Z: 10 3.293 1.543 0.347 0.443 0.778 0.556 CB 0.720 4 residues pruned to eliminate duplicates Z: 7 3.173 1.289 0.431 0.286 0.833 0.667 O 1.073 Z: 7 2.360 1.466 0.226 0.321 0.833 0.500 CB 0.784 7 residues pruned to eliminate duplicates 636 residues left after pruning, divided into chains as follows: A: 12 B: 12 C: 6 D: 10 E: 11 F: 6 G: 12 H: 6 I: 8 J: 7 K: 8 L: 7 M: 6 N: 6 O: 6 P: 14 Q: 7 R: 7 S: 6 T: 6 U: 9 V: 13 W: 20 X: 10 Y: 9 Z: 8 Z: 9 Z: 6 Z: 6 Z: 7 Z: 6 Z: 6 Z: 7 Z: 6 Z: 13 Z: 6 Z: 9 Z: 11 Z: 8 Z: 7 Z: 7 Z: 7 Z: 8 Z: 6 Z: 9 Z: 7 Z: 10 Z: 6 Z: 7 Z: 15 Z: 6 Z: 11 Z: 7 Z: 14 Z: 6 Z: 11 Z: 6 Z: 6 Z: 7 Z: 13 Z: 13 Z: 10 Z: 6 Z: 9 Z: 7 Z: 8 Z: 6 Z: 19 Z: 7 Z: 7 Z: 6 Z: 6 Z: 10 Z: 7 Z: 7 CC for partial structure against native data = 13.17 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.401, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.490, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.679 for dens.mod. cycle 4 = 0.300, Contrast = 0.589, Connect. = 0.688 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.693 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.601, Connect. = 0.700 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.703 for dens.mod. cycle 9 = 0.300, Contrast = 0.603, Connect. = 0.705 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6105 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1259 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 14.193 1.766 0.488 0.446 0.905 0.476 CB 1.376 B: 7 7.590 2.021 0.210 0.467 1.000 1.000 CB 1.310 C: 10 6.181 1.685 0.689 0.176 0.889 0.444 CB 1.205 D: 8 8.123 1.783 0.691 0.438 0.857 0.571 CB 1.267 E: 6 3.609 1.926 0.205 0.299 0.800 0.400 CB 1.087 F: 6 3.194 1.556 -0.002 0.661 0.800 0.400 CB 0.990 G: 7 10.738 2.067 0.671 0.573 0.833 0.500 CB 1.419 H: 11 7.117 1.852 0.181 0.307 0.900 0.400 N 1.416 I: 10 7.081 1.753 0.538 0.459 0.667 0.444 N 1.369 7 residues pruned to eliminate duplicates J: 7 8.279 1.715 0.821 0.478 0.833 0.667 CB 1.327 8 residues pruned to eliminate duplicates 6 1.858 1.534 0.538 0.442 0.600 0.400 CB 0.623 ? K: 6 7.289 1.847 0.716 0.358 0.800 0.400 CB 1.498 L: 7 3.754 1.879 0.185 0.373 0.833 0.667 N 0.947 7 residues pruned to eliminate duplicates M: 12 9.668 1.956 0.154 0.606 0.909 0.818 CB 1.285 12 residues pruned to eliminate duplicates N: 9 3.399 1.734 0.367 0.185 0.750 0.500 CB 0.987 6 residues pruned to eliminate duplicates O: 7 7.157 1.682 0.670 0.646 0.833 0.667 CB 1.090 P: 6 4.318 1.646 0.081 0.534 1.000 0.400 CB 1.050 Q: 17 6.380 1.737 0.279 0.310 0.688 0.438 N 1.289 11 residues pruned to eliminate duplicates R: 14 15.275 1.939 0.676 0.522 0.923 0.462 CB 1.382 16 residues pruned to eliminate duplicates S: 8 3.853 1.541 0.568 0.398 0.571 0.429 N 1.175 T: 11 6.133 1.777 0.215 0.551 0.800 0.700 CB 1.069 U: 9 5.278 1.628 0.196 0.343 0.875 0.500 CB 1.299 V: 6 7.538 1.611 0.477 0.515 1.000 0.600 O 1.395 W: 8 8.750 1.493 0.741 0.714 1.000 0.857 O 1.049 X: 6 3.006 1.909 0.382 0.438 0.600 0.600 CB 0.905 Y: 6 3.448 1.243 0.316 0.771 1.000 0.600 CB 0.742 Z: 7 7.178 1.568 0.812 0.506 0.833 0.667 N 1.230 Z: 9 7.386 1.562 0.666 0.495 0.875 0.500 CB 1.152 Z: 9 9.801 1.922 0.386 0.675 0.875 0.875 CB 1.265 11 residues pruned to eliminate duplicates Z: 8 4.017 1.501 0.276 0.301 0.857 0.286 N 1.155 6 residues pruned to eliminate duplicates Z: 6 7.131 1.532 0.323 0.777 1.000 0.800 N 1.231 Z: 7 3.034 1.603 0.614 0.402 0.667 0.333 CB 0.796 7 residues pruned to eliminate duplicates Z: 7 7.291 1.654 0.570 0.511 0.833 0.333 N 1.361 Z: 7 6.583 1.761 0.078 0.500 1.000 0.333 CB 1.416 Z: 6 2.927 1.643 0.401 0.481 0.800 0.600 CB 0.725 Z: 6 2.763 1.857 0.117 0.415 0.600 0.400 CB 1.086 Z: 6 3.250 1.398 0.481 0.324 0.800 0.200 N 1.064 Z: 7 7.089 1.652 0.257 0.752 1.000 0.667 CB 1.113 Z: 6 2.145 1.554 0.736 0.316 0.600 0.400 CB 0.726 Z: 10 8.048 1.898 0.042 0.567 1.000 0.444 CB 1.272 Z: 11 4.340 1.619 0.124 0.413 0.700 0.200 CB 1.181 Z: 10 4.747 1.732 0.062 0.300 0.778 0.444 O 1.384 Z: 6 4.633 1.690 0.313 0.722 0.800 0.400 CB 0.955 6 residues pruned to eliminate duplicates 8 1.517 1.716 -0.212 0.363 0.857 0.571 CB 0.573 ? Z: 7 2.852 1.797 0.132 0.247 0.500 0.500 O 1.533 7 residues pruned to eliminate duplicates 6 1.271 1.463 0.640 0.289 0.400 0.400 N 0.751 ? Z: 7 6.682 1.628 0.842 0.423 0.833 0.500 N 1.183 Z: 11 8.639 1.642 0.432 0.846 1.000 0.700 CB 0.863 Z: 6 3.955 1.710 0.331 0.451 0.800 0.600 CB 1.021 Z: 14 5.292 1.452 0.259 0.395 0.846 0.462 CB 1.061 Z: 6 3.581 1.209 0.478 0.843 1.000 0.800 CB 0.667 Z: 8 3.515 1.386 0.417 0.354 0.714 0.429 N 1.109 7 residues pruned to eliminate duplicates Z: 9 8.495 1.767 0.344 0.505 0.875 0.625 O 1.438 Z: 8 2.710 1.373 0.085 0.361 0.714 0.571 CA 1.117 Z: 6 6.056 1.656 0.254 0.608 0.800 0.600 CB 1.472 Z: 14 13.561 1.938 0.219 0.685 1.000 0.846 CB 1.343 14 residues pruned to eliminate duplicates Z: 6 2.614 1.541 -0.214 0.647 0.800 0.400 CB 1.052 Z: 6 4.058 1.726 0.565 0.452 0.800 0.600 CB 0.882 6 1.737 1.484 0.336 0.297 0.600 0.600 N 0.820 ? Z: 7 7.280 1.696 0.664 0.696 1.000 0.667 CB 0.881 Z: 7 7.132 1.544 0.615 0.803 1.000 0.833 CB 0.897 Z: 6 5.083 1.707 0.500 0.322 0.800 0.400 N 1.351 Z: 12 6.479 1.699 0.372 0.396 0.909 0.636 CB 1.030 Z: 8 4.030 1.439 0.766 0.341 0.714 0.571 CB 0.997 8 residues pruned to eliminate duplicates Z: 8 4.041 1.564 0.737 0.406 0.714 0.286 CB 0.869 7 residues pruned to eliminate duplicates Z: 9 4.138 1.745 0.453 0.403 0.625 0.500 N 1.022 Z: 7 5.340 1.509 0.488 0.525 1.000 0.833 CB 0.948 Z: 6 5.632 1.702 0.429 0.454 0.800 0.800 CA 1.357 6 residues pruned to eliminate duplicates Z: 6 9.473 1.888 0.838 0.608 0.800 0.600 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 3.607 1.734 0.466 0.392 0.800 0.800 CB 0.889 Z: 12 8.070 1.849 0.392 0.318 0.909 0.545 CB 1.272 7 residues pruned to eliminate duplicates Z: 9 2.893 1.700 0.105 0.563 0.625 0.375 CB 0.819 Z: 8 8.058 1.593 0.765 0.550 0.857 0.571 O 1.204 Z: 10 7.651 1.528 0.523 0.853 0.889 0.889 O 0.911 Z: 6 4.561 1.449 0.482 0.633 0.800 0.600 N 1.049 Z: 9 6.606 1.666 0.564 0.531 0.750 0.500 CB 1.160 Z: 7 3.435 1.365 0.820 0.196 0.833 0.500 N 0.973 Z: 13 14.919 1.969 0.515 0.682 0.917 0.917 CB 1.333 13 residues pruned to eliminate duplicates Z: 7 5.472 1.473 0.242 0.433 1.000 0.667 CB 1.308 Z: 6 2.765 1.660 -0.006 0.399 0.800 0.200 CB 1.043 Z: 8 4.115 1.357 0.816 0.458 0.714 0.571 N 0.922 7 residues pruned to eliminate duplicates Z: 6 2.826 1.441 0.377 0.476 0.800 0.600 CB 0.815 Z: 7 6.368 1.697 0.276 0.651 1.000 0.667 CB 1.044 Z: 10 4.596 1.631 0.133 0.249 0.889 0.556 CB 1.245 10 residues pruned to eliminate duplicates Z: 6 4.280 1.513 0.610 0.621 0.800 0.600 O 0.876 Z: 12 6.136 1.611 0.417 0.392 0.818 0.545 CB 1.110 9 residues pruned to eliminate duplicates Z: 6 2.353 1.379 0.230 0.298 0.800 0.800 CA 0.972 Z: 12 7.919 1.824 0.229 0.366 0.818 0.545 CB 1.502 12 residues pruned to eliminate duplicates Z: 9 3.884 1.631 0.513 0.407 0.625 0.250 CB 0.982 Z: 8 6.593 1.489 0.411 0.643 0.857 0.857 CA 1.211 6 residues pruned to eliminate duplicates Z: 9 3.245 1.506 0.544 0.369 0.625 0.375 N 0.908 Z: 14 14.676 1.674 0.589 0.841 1.000 0.769 CB 1.141 11 residues pruned to eliminate duplicates Z: 6 2.116 1.386 0.068 0.296 0.800 0.600 O 1.004 Z: 11 6.057 1.540 0.410 0.402 0.700 0.400 CB 1.398 Z: 15 5.038 1.486 0.219 0.363 0.786 0.214 CB 1.096 Z: 6 5.654 1.607 0.967 0.622 1.000 0.800 CB 0.713 Z: 6 2.017 1.359 0.699 0.334 0.600 0.400 CB 0.781 Z: 7 7.862 1.923 0.367 0.558 0.833 0.833 CB 1.385 7 residues pruned to eliminate duplicates Z: 8 6.593 1.503 0.579 0.517 1.000 0.286 CB 1.032 6 residues pruned to eliminate duplicates Z: 10 9.630 1.932 0.473 0.450 0.889 0.444 N 1.336 7 residues pruned to eliminate duplicates Z: 6 5.400 1.523 0.189 0.748 1.000 0.600 CB 1.069 Z: 7 3.997 1.493 0.581 0.390 0.667 0.500 C 1.165 Z: 6 4.397 1.667 0.287 0.579 0.800 0.600 N 1.062 6 residues pruned to eliminate duplicates Z: 15 11.412 1.736 0.670 0.351 0.857 0.429 CB 1.441 13 residues pruned to eliminate duplicates Z: 8 4.550 1.614 0.130 0.497 0.857 0.571 CB 1.103 Z: 7 3.246 1.656 0.189 0.822 1.000 1.000 CB 0.509 Z: 6 6.398 1.617 -0.009 0.715 1.000 0.600 N 1.470 6 residues pruned to eliminate duplicates Z: 8 2.813 1.636 -0.051 0.372 0.714 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 13 6.895 1.574 0.503 0.410 0.917 0.333 CB 1.009 8 residues pruned to eliminate duplicates Z: 10 4.855 1.407 0.665 0.398 0.778 0.444 O 0.989 Z: 10 7.529 1.833 0.429 0.416 0.778 0.667 CB 1.346 10 residues pruned to eliminate duplicates Z: 8 4.008 1.705 0.082 0.341 0.857 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 12 12.982 1.784 0.202 0.928 1.000 0.909 CB 1.279 12 residues pruned to eliminate duplicates Z: 7 3.116 1.560 0.412 0.282 0.833 0.667 CB 0.886 Z: 6 3.308 1.645 -0.183 0.561 0.800 0.600 O 1.297 Z: 10 7.848 1.915 0.420 0.344 0.889 0.556 CB 1.284 10 residues pruned to eliminate duplicates Z: 7 3.736 1.395 0.498 0.376 0.833 0.500 O 1.000 Z: 13 12.980 1.737 0.389 0.735 1.000 0.667 CB 1.257 13 residues pruned to eliminate duplicates Z: 12 4.858 1.607 0.132 0.286 0.818 0.545 CB 1.253 Z: 6 3.652 1.715 0.268 0.318 0.800 0.600 O 1.148 Z: 6 3.412 1.645 0.373 0.346 0.600 0.400 CB 1.331 6 residues pruned to eliminate duplicates Z: 12 4.698 1.675 0.201 0.265 0.818 0.636 CB 1.126 12 residues pruned to eliminate duplicates Z: 11 5.798 1.708 0.181 0.495 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 2.300 1.573 0.478 0.272 1.000 0.400 CB 0.573 Z: 6 2.784 1.436 0.676 0.414 0.800 0.600 CB 0.708 6 residues pruned to eliminate duplicates Z: 9 4.660 1.678 0.028 0.409 0.875 0.750 CB 1.201 Z: 7 3.217 1.465 1.018 0.295 0.667 0.333 CB 0.838 Z: 9 2.696 1.541 0.840 0.292 0.500 0.375 CB 0.849 6 residues pruned to eliminate duplicates Z: 9 2.568 1.438 0.192 0.540 0.750 0.375 CB 0.679 Z: 17 10.196 1.694 0.339 0.378 0.938 0.375 CB 1.366 17 residues pruned to eliminate duplicates 6 1.801 1.430 0.223 0.294 0.600 0.400 N 0.966 ? 7 1.221 1.574 0.499 0.864 1.000 0.667 CB 0.155 ? 6 1.105 1.648 -0.068 0.442 0.600 0.600 CB 0.569 ? Z: 7 3.458 1.349 0.818 0.369 0.667 0.333 O 0.993 Z: 13 11.759 1.741 0.395 0.775 0.833 0.750 CB 1.315 Z: 8 3.571 1.428 0.271 0.287 0.857 0.571 N 1.103 Z: 6 3.016 1.562 0.023 0.324 1.000 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 2.710 1.443 0.668 0.120 0.800 0.200 N 1.016 Z: 6 3.829 1.421 0.459 0.459 0.800 0.600 CB 1.076 Z: 6 4.817 1.559 0.612 0.641 1.000 1.000 CB 0.751 4 residues pruned to eliminate duplicates Z: 6 3.351 1.528 0.352 0.593 0.600 0.400 N 1.106 4 residues pruned to eliminate duplicates Z: 8 5.199 1.560 0.571 0.320 0.714 0.429 CB 1.368 Z: 6 3.995 1.504 0.464 0.668 0.800 0.800 CB 0.868 Z: 8 6.438 1.717 0.103 0.839 1.000 1.000 CB 0.960 8 residues pruned to eliminate duplicates Z: 7 8.860 1.632 0.618 0.723 1.000 0.667 N 1.120 8 residues pruned to eliminate duplicates Z: 7 2.535 1.467 0.565 0.249 0.667 0.500 CB 0.903 Z: 6 3.081 1.520 0.404 0.289 0.800 0.600 N 1.023 Z: 7 2.392 1.600 0.073 0.242 0.667 0.667 CB 1.150 Z: 8 5.820 1.693 0.426 0.533 0.857 0.143 CB 1.029 7 residues pruned to eliminate duplicates Z: 6 2.069 1.225 0.148 0.652 0.800 0.600 CB 0.714 Z: 8 3.410 1.573 0.154 0.201 0.857 0.429 O 1.181 Z: 6 4.470 1.774 0.203 0.587 0.800 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 7 5.733 1.688 0.028 0.701 1.000 0.833 CB 1.123 Z: 6 3.251 1.422 0.581 0.459 0.800 0.600 CB 0.843 6 1.762 1.622 -0.020 0.201 0.600 0.400 CB 1.179 ? Z: 9 4.844 1.601 0.415 0.283 0.875 0.625 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 8.137 1.519 0.961 0.667 0.800 0.600 O 1.308 8 residues pruned to eliminate duplicates Z: 6 2.779 1.137 0.529 0.735 1.000 0.800 CB 0.579 Z: 12 13.047 1.581 0.498 0.848 1.000 0.818 CB 1.232 Z: 11 4.059 1.661 0.199 0.289 0.900 0.600 CB 0.908 11 residues pruned to eliminate duplicates Z: 12 11.001 1.557 0.367 0.867 1.000 0.909 CB 1.141 23 residues pruned to eliminate duplicates Z: 8 2.194 1.182 0.148 0.391 0.714 0.286 CA 0.959 Z: 7 2.669 1.551 0.599 0.083 0.667 0.167 CB 1.130 Z: 7 2.506 1.555 1.050 0.270 0.333 0.333 N 1.250 Z: 8 4.877 1.598 0.469 0.333 0.714 0.286 N 1.320 Z: 6 3.084 1.511 0.300 0.406 0.800 0.800 CB 0.968 Z: 6 3.543 1.295 0.431 0.517 1.000 0.400 CB 0.841 Z: 9 2.544 1.651 0.114 0.256 0.625 0.500 CB 1.035 9 residues pruned to eliminate duplicates Z: 7 5.764 1.711 0.469 0.390 0.833 0.833 N 1.262 4 residues pruned to eliminate duplicates Z: 14 12.938 1.902 0.387 0.589 0.923 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 14 5.143 1.563 0.324 0.241 0.769 0.462 CB 1.209 Z: 12 13.114 1.711 0.462 0.854 1.000 0.818 CB 1.167 13 residues pruned to eliminate duplicates Z: 8 2.562 1.509 0.229 0.284 0.714 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 6 2.420 1.567 0.316 0.207 0.600 0.200 CB 1.237 Z: 6 2.788 1.182 1.193 0.429 0.800 0.400 N 0.648 Z: 11 5.584 1.541 0.422 0.530 0.900 0.700 CB 0.869 11 residues pruned to eliminate duplicates Z: 8 4.658 1.512 0.563 0.508 0.857 0.571 CB 0.862 Z: 6 5.551 1.551 0.501 0.800 1.000 1.000 CB 0.820 Z: 8 7.105 1.906 0.064 0.667 1.000 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 8 5.178 1.763 0.468 0.342 0.857 0.857 CB 1.048 9 residues pruned to eliminate duplicates Z: 6 4.382 1.561 0.331 0.462 0.800 0.400 CB 1.225 Z: 7 4.461 1.533 0.258 0.392 0.833 0.667 O 1.272 9 residues pruned to eliminate duplicates Z: 12 6.133 1.766 0.144 0.344 0.909 0.273 CB 1.192 Z: 6 2.130 1.500 0.135 0.239 0.800 0.200 O 0.947 Z: 7 5.609 1.733 0.173 0.713 1.000 0.667 CB 0.928 6 1.604 1.256 -0.138 0.598 1.000 0.600 CB 0.603 ? Z: 8 5.776 1.552 0.368 0.682 0.857 0.571 N 1.015 8 residues pruned to eliminate duplicates Z: 7 3.770 1.458 0.801 0.287 0.667 0.333 CB 1.117 Z: 6 4.574 1.523 0.484 0.411 0.800 0.400 C 1.241 Z: 9 4.569 1.512 0.634 0.582 0.875 0.875 CB 0.690 Z: 12 12.227 1.704 0.568 0.866 1.000 0.909 CB 1.010 12 residues pruned to eliminate duplicates Z: 6 3.370 1.481 0.391 0.492 0.800 0.800 CB 0.922 Z: 6 2.078 1.527 0.929 0.370 0.400 0.400 CB 0.907 Z: 7 2.582 1.549 -0.130 0.429 0.833 0.333 CB 1.011 Z: 7 2.625 1.420 0.406 0.469 1.000 0.667 CB 0.554 Z: 6 2.406 1.374 0.276 0.460 1.000 0.600 CB 0.639 Z: 7 5.888 1.579 0.714 0.500 0.833 0.500 O 1.066 Z: 10 5.186 1.436 0.395 0.288 0.889 0.222 CB 1.232 Z: 10 3.892 1.565 0.287 0.226 0.778 0.667 CB 1.141 Z: 13 12.208 1.562 0.668 0.554 1.000 0.500 N 1.283 8 residues pruned to eliminate duplicates 6 1.616 1.515 -0.089 0.284 0.800 0.600 O 0.835 ? Z: 7 2.717 1.423 0.421 0.250 0.667 0.333 CB 1.097 Z: 7 7.614 1.791 0.570 0.364 0.833 0.333 CB 1.535 7 residues pruned to eliminate duplicates Z: 7 4.947 1.302 0.384 0.724 1.000 0.500 CB 0.916 Z: 8 3.019 1.378 0.278 0.308 0.857 0.429 CB 0.936 Z: 6 3.627 1.313 0.456 0.515 0.800 0.400 N 1.045 Z: 13 11.864 1.873 0.415 0.554 0.917 0.750 CB 1.338 13 residues pruned to eliminate duplicates 8 1.051 1.302 0.755 0.071 0.429 0.143 O 0.710 ? Z: 9 3.213 1.497 1.021 0.301 0.500 0.250 N 0.937 Z: 7 4.784 1.468 0.143 0.794 1.000 0.833 CB 0.899 Z: 7 3.981 1.491 1.088 0.232 0.667 0.167 CB 1.069 Z: 9 2.142 1.252 0.496 0.315 0.750 0.375 CB 0.661 Z: 12 6.985 1.526 0.919 0.369 0.818 0.455 CB 1.012 Z: 8 3.749 1.276 0.279 0.645 1.000 0.571 CB 0.758 Z: 10 3.568 1.390 0.430 0.303 0.667 0.333 N 1.118 Z: 14 12.122 1.923 0.489 0.554 0.923 0.615 CB 1.206 14 residues pruned to eliminate duplicates Z: 7 2.639 1.573 0.201 0.209 0.667 0.167 CA 1.208 Z: 10 3.589 1.666 -0.063 0.891 1.000 1.000 CB 0.551 Z: 9 6.797 1.862 0.052 0.641 0.875 0.875 CB 1.228 9 residues pruned to eliminate duplicates Z: 6 3.790 1.286 0.566 0.439 0.800 0.400 O 1.120 6 1.713 1.338 0.443 0.383 0.600 0.600 N 0.749 ? Z: 6 2.945 1.455 -0.007 0.512 0.800 0.400 CB 1.126 Z: 8 6.569 1.522 0.392 0.608 1.000 0.714 N 1.058 Z: 9 2.724 1.313 0.245 0.398 0.875 0.375 CB 0.749 Z: 9 3.733 1.603 0.619 0.483 0.625 0.500 N 0.828 9 residues pruned to eliminate duplicates Z: 8 6.690 1.816 0.612 0.405 0.857 0.571 N 1.113 11 residues pruned to eliminate duplicates Z: 6 2.651 1.682 -0.167 0.619 1.000 0.800 CB 0.756 7 residues pruned to eliminate duplicates 7 1.791 1.197 0.489 0.344 0.833 0.500 CB 0.583 ? Z: 9 7.105 1.835 0.247 0.289 0.875 0.750 CA 1.590 23 residues pruned to eliminate duplicates Z: 6 2.583 1.394 0.163 0.377 1.000 0.400 CB 0.812 6 1.547 1.370 0.303 0.540 1.000 0.600 CB 0.373 ? Z: 11 6.253 1.484 0.635 0.234 0.900 0.400 CB 1.233 Z: 10 5.064 1.629 -0.129 0.485 1.000 0.556 CB 1.207 6 1.742 0.966 0.904 0.732 1.000 0.400 CB 0.344 ? Z: 6 4.740 1.691 -0.012 0.700 1.000 0.800 N 1.057 Z: 7 5.578 1.579 0.259 0.581 1.000 0.500 O 1.060 Z: 10 3.767 1.377 0.205 0.440 1.000 0.333 CB 0.805 6 1.990 1.365 0.033 0.296 0.800 0.600 CB 0.991 ? Z: 8 4.982 1.595 0.611 0.411 0.714 0.429 CB 1.125 Z: 9 3.307 1.430 0.641 0.352 0.625 0.375 CB 0.935 Z: 6 2.099 1.390 0.477 0.488 0.600 0.200 CB 0.770 Z: 6 3.977 1.324 0.298 0.495 1.000 0.600 CB 1.041 Z: 10 3.380 1.348 0.252 0.315 0.778 0.444 O 1.053 7 residues pruned to eliminate duplicates Z: 7 3.481 1.813 0.538 0.189 0.667 0.333 CB 1.110 Z: 6 2.193 1.353 0.057 0.424 0.800 0.600 CB 0.929 Z: 9 3.228 1.398 0.560 0.385 0.625 0.625 CB 0.947 Z: 8 4.179 1.638 0.312 0.793 0.714 0.286 CB 0.795 8 residues pruned to eliminate duplicates Z: 6 5.010 1.386 0.497 0.738 1.000 0.800 CB 0.872 Z: 10 3.858 1.422 0.515 0.662 0.778 0.667 CB 0.661 Z: 10 4.699 1.625 0.460 0.498 0.889 0.444 CB 0.744 10 residues pruned to eliminate duplicates Z: 7 3.486 1.489 0.175 0.412 0.833 0.500 CB 1.070 Z: 7 3.728 1.466 0.661 0.332 0.667 0.333 N 1.127 6 1.882 1.269 0.306 0.183 0.800 0.400 N 0.929 ? Z: 6 5.536 1.291 0.290 0.853 1.000 0.800 CA 1.099 Z: 9 2.298 1.392 0.507 0.289 0.500 0.250 N 0.982 6 1.604 1.292 -0.130 0.300 1.000 0.800 CB 0.798 ? Z: 6 3.729 1.544 0.465 0.504 0.800 0.400 CB 0.918 Z: 8 5.971 1.413 0.413 0.645 1.000 0.571 CB 0.987 Z: 12 10.169 1.655 0.570 0.805 0.727 0.455 CB 1.244 12 residues pruned to eliminate duplicates Z: 8 3.506 1.471 0.506 0.284 0.714 0.286 O 1.067 Z: 6 2.262 1.685 0.763 0.100 0.400 0.200 CB 1.419 Z: 13 10.344 1.550 0.532 0.522 0.917 0.333 CB 1.343 7 residues pruned to eliminate duplicates Z: 7 3.937 1.394 0.688 0.397 0.833 0.500 CA 0.914 Z: 17 7.805 1.604 0.501 0.471 0.938 0.500 CB 0.890 17 residues pruned to eliminate duplicates Z: 8 4.598 1.495 0.284 0.621 1.000 0.714 CB 0.808 7 residues pruned to eliminate duplicates Z: 6 5.087 1.535 0.927 0.629 0.800 0.600 CB 0.852 Z: 11 4.480 1.369 0.524 0.238 0.900 0.500 N 1.022 Z: 9 4.735 1.565 0.359 0.498 0.875 0.500 CB 0.901 Z: 6 3.068 1.517 0.329 0.541 0.800 0.600 CB 0.817 Z: 6 2.470 1.233 0.374 0.512 0.800 0.600 N 0.805 10 1.556 1.175 0.043 0.391 0.667 0.333 N 0.713 ? Z: 6 2.751 1.539 0.206 0.599 0.800 0.800 CB 0.753 Z: 8 2.412 1.402 0.600 0.217 0.714 0.286 CB 0.794 Z: 6 5.390 1.521 0.500 0.468 1.000 0.600 O 1.091 Z: 13 13.728 1.590 0.681 0.764 0.917 0.667 N 1.280 13 residues pruned to eliminate duplicates Z: 8 3.221 1.627 0.040 0.209 0.857 0.429 CB 1.184 Z: 11 3.489 1.321 0.813 0.284 0.800 0.400 N 0.734 Z: 8 5.180 1.407 0.369 0.799 0.857 0.571 O 0.913 8 residues pruned to eliminate duplicates Z: 11 4.655 1.492 0.479 0.349 0.900 0.600 CB 0.873 Z: 6 3.321 1.389 0.392 0.296 0.800 0.800 O 1.206 Z: 11 3.714 1.493 0.467 0.236 0.600 0.200 N 1.214 Z: 9 3.216 1.358 0.546 0.315 0.750 0.625 N 0.886 16 residues pruned to eliminate duplicates Z: 9 2.603 1.290 0.445 0.247 0.750 0.375 N 0.881 Z: 9 2.565 1.283 0.411 0.184 1.000 0.625 CB 0.733 Z: 18 5.796 1.759 0.319 0.256 0.706 0.235 CB 1.135 Z: 6 2.815 1.517 0.136 0.341 0.800 0.400 CB 1.086 Z: 9 2.546 1.311 0.332 0.208 0.750 0.250 N 0.971 Z: 6 2.206 1.457 0.191 0.290 0.600 0.600 O 1.200 Z: 6 3.344 1.208 1.249 0.401 0.800 0.600 CB 0.764 Z: 6 3.850 1.387 0.026 0.582 1.000 0.600 CB 1.119 Z: 10 5.189 1.229 0.672 0.462 0.889 0.444 CB 0.984 Z: 8 3.646 1.808 0.004 0.519 0.714 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 6 2.801 1.537 0.467 0.229 0.800 0.200 N 0.953 6 1.236 1.381 -0.051 0.294 0.600 0.400 CB 0.886 ? Using tripeptides from previous cycle as seeds Z: 6 7.650 1.683 0.517 0.490 1.000 0.800 N 1.354 6 residues pruned to eliminate duplicates Z: 6 4.890 1.832 0.442 0.331 0.800 0.400 N 1.245 6 residues pruned to eliminate duplicates Z: 8 5.198 1.846 0.427 0.261 0.857 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 4.197 1.758 0.536 0.205 0.750 0.375 CB 1.040 9 residues pruned to eliminate duplicates Z: 12 4.133 1.775 0.370 0.133 0.636 0.364 CB 1.272 16 residues pruned to eliminate duplicates Z: 12 16.032 1.790 0.801 0.863 1.000 0.909 CB 1.101 13 residues pruned to eliminate duplicates Z: 10 9.581 1.606 0.502 0.810 0.889 0.667 N 1.136 9 residues pruned to eliminate duplicates Z: 9 5.642 1.600 0.144 0.697 0.875 0.375 N 1.040 9 residues pruned to eliminate duplicates Z: 9 11.255 1.613 0.838 0.763 0.875 0.125 CB 1.215 9 residues pruned to eliminate duplicates Z: 11 3.995 1.540 0.451 0.454 0.700 0.400 CB 0.847 11 residues pruned to eliminate duplicates Z: 10 12.160 1.880 0.552 0.718 0.778 0.667 CA 1.466 11 residues pruned to eliminate duplicates Z: 12 16.406 1.847 0.529 0.868 0.909 0.727 CB 1.408 11 residues pruned to eliminate duplicates Z: 9 10.134 1.657 0.512 0.860 1.000 0.875 CA 1.052 9 residues pruned to eliminate duplicates Z: 11 13.585 1.762 0.643 0.697 1.000 0.900 CB 1.240 11 residues pruned to eliminate duplicates Z: 7 6.171 1.703 0.808 0.552 0.833 0.667 CB 0.933 7 residues pruned to eliminate duplicates Z: 7 2.920 1.683 0.499 0.221 0.833 0.500 N 0.786 Z: 6 4.053 1.452 0.732 0.494 0.800 0.400 N 0.907 6 residues pruned to eliminate duplicates Z: 7 7.406 1.652 0.715 0.539 0.833 0.833 N 1.233 12 residues pruned to eliminate duplicates Z: 7 2.500 1.455 0.501 0.297 1.000 0.167 CB 0.586 6 residues pruned to eliminate duplicates Z: 6 6.519 1.589 0.718 0.592 0.800 0.600 CA 1.222 Z: 7 3.267 1.379 0.448 0.242 1.000 0.500 N 0.901 7 residues pruned to eliminate duplicates Z: 7 6.909 1.758 0.376 0.402 1.000 0.500 CA 1.292 7 residues pruned to eliminate duplicates Z: 11 6.288 1.701 0.334 0.260 0.800 0.300 CB 1.443 11 residues pruned to eliminate duplicates Z: 14 7.908 1.717 0.364 0.449 0.846 0.462 CB 1.166 10 residues pruned to eliminate duplicates Z: 6 5.329 1.557 0.903 0.425 1.000 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 11 10.528 1.851 0.652 0.483 0.900 0.600 CB 1.231 11 residues pruned to eliminate duplicates Z: 6 5.299 1.437 0.607 0.384 1.000 0.800 CA 1.160 Z: 6 3.735 1.448 0.682 0.434 0.800 0.200 O 0.918 Z: 6 8.993 1.620 1.022 0.472 1.000 0.200 CB 1.263 5 residues pruned to eliminate duplicates Z: 9 5.924 1.314 0.944 0.581 0.875 0.375 O 0.867 9 residues pruned to eliminate duplicates Z: 8 4.996 1.302 0.838 0.634 1.000 0.429 O 0.696 8 residues pruned to eliminate duplicates Z: 6 4.533 1.418 0.551 0.572 1.000 0.400 O 0.860 6 residues pruned to eliminate duplicates Z: 8 5.266 1.466 0.855 0.494 0.714 0.429 O 1.030 5 residues pruned to eliminate duplicates Z: 6 5.109 1.315 0.978 0.592 1.000 0.400 O 0.804 6 residues pruned to eliminate duplicates Z: 7 7.419 1.889 0.372 0.537 0.833 0.833 N 1.353 7 residues pruned to eliminate duplicates Z: 10 9.521 1.972 0.264 0.436 0.889 0.444 CB 1.530 10 residues pruned to eliminate duplicates Z: 10 9.414 1.948 0.302 0.398 0.889 0.333 CB 1.550 10 residues pruned to eliminate duplicates Z: 11 7.014 1.890 0.084 0.303 0.900 0.500 N 1.498 11 residues pruned to eliminate duplicates Z: 6 4.666 1.768 0.500 0.209 1.000 0.600 O 1.109 7 residues pruned to eliminate duplicates Z: 6 2.929 1.606 0.223 0.151 0.800 0.400 O 1.280 6 residues pruned to eliminate duplicates Z: 6 2.726 1.732 0.148 0.283 0.600 0.400 O 1.305 6 residues pruned to eliminate duplicates Z: 9 2.919 1.623 0.201 0.251 0.500 0.125 N 1.409 9 residues pruned to eliminate duplicates Z: 7 3.789 1.828 0.033 0.266 0.667 0.333 CB 1.605 7 residues pruned to eliminate duplicates Z: 7 4.476 1.661 0.095 0.378 0.833 0.333 CB 1.375 7 residues pruned to eliminate duplicates Z: 7 4.333 1.835 -0.075 0.551 0.833 0.500 CB 1.190 7 residues pruned to eliminate duplicates Z: 11 4.642 1.664 0.283 0.304 0.700 0.300 CB 1.222 10 residues pruned to eliminate duplicates Z: 6 3.568 1.567 0.753 0.193 1.000 0.200 N 0.838 Z: 6 6.315 1.723 0.229 0.829 1.000 0.800 CB 1.003 13 residues pruned to eliminate duplicates Z: 8 4.639 1.643 -0.060 0.718 1.000 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 8 6.499 1.560 0.616 0.662 0.857 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 8 7.338 1.529 0.429 0.730 1.000 0.714 N 1.032 9 residues pruned to eliminate duplicates Z: 6 2.793 1.304 0.237 0.330 1.000 0.600 N 0.934 Z: 7 2.862 1.322 0.720 0.379 0.833 0.333 N 0.702 5 residues pruned to eliminate duplicates Z: 6 6.391 1.701 0.488 0.328 1.000 0.600 CA 1.365 6 residues pruned to eliminate duplicates Z: 13 10.685 2.016 0.133 0.626 0.917 0.583 CB 1.308 13 residues pruned to eliminate duplicates Z: 19 10.573 1.873 0.407 0.441 0.778 0.667 CB 1.292 19 residues pruned to eliminate duplicates Z: 16 11.574 1.952 0.256 0.579 0.867 0.600 CB 1.304 16 residues pruned to eliminate duplicates Z: 22 10.652 1.635 0.709 0.413 0.810 0.619 CB 1.125 22 residues pruned to eliminate duplicates Z: 15 15.032 1.816 0.560 0.652 0.929 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 16 13.810 1.930 0.490 0.577 0.867 0.733 CB 1.328 16 residues pruned to eliminate duplicates Z: 13 11.676 1.995 0.365 0.577 0.917 0.833 CB 1.254 13 residues pruned to eliminate duplicates Z: 16 15.063 1.803 0.420 0.633 1.000 0.733 CB 1.341 24 residues pruned to eliminate duplicates Z: 9 14.567 1.580 0.868 0.784 1.000 0.500 N 1.359 8 residues pruned to eliminate duplicates Z: 8 13.145 1.809 0.567 0.739 1.000 0.571 N 1.415 8 residues pruned to eliminate duplicates Z: 9 9.492 1.699 0.726 0.744 0.875 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 12.082 1.640 0.969 0.698 0.875 0.750 CB 1.261 9 residues pruned to eliminate duplicates Z: 7 11.464 1.795 0.837 0.651 1.000 0.667 N 1.233 7 residues pruned to eliminate duplicates Z: 15 5.496 1.466 0.857 0.159 0.714 0.357 O 1.146 Z: 6 2.513 1.225 0.100 0.486 1.000 0.800 O 0.846 Z: 9 3.150 1.428 0.072 0.211 0.875 0.500 CB 1.169 Z: 6 3.288 1.313 0.814 0.470 0.800 0.600 CB 0.796 7 residues pruned to eliminate duplicates 6 1.988 1.371 0.143 0.325 0.600 0.000 N 1.146 ? Z: 6 8.800 1.780 0.488 0.488 1.000 1.000 N 1.503 6 residues pruned to eliminate duplicates Z: 11 7.296 1.757 0.486 0.360 0.700 0.500 N 1.468 11 residues pruned to eliminate duplicates Z: 7 8.400 1.917 0.521 0.473 1.000 0.667 CB 1.209 26 residues pruned to eliminate duplicates Z: 7 2.712 1.372 0.617 0.394 0.667 0.333 CB 0.837 7 residues pruned to eliminate duplicates Z: 19 8.822 1.728 0.527 0.261 0.778 0.389 CB 1.332 17 residues pruned to eliminate duplicates Z: 6 2.007 1.381 0.200 0.237 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 14 5.960 1.842 0.390 0.325 0.846 0.385 CB 0.924 14 residues pruned to eliminate duplicates Z: 15 11.417 1.951 0.539 0.318 0.929 0.500 CB 1.338 18 residues pruned to eliminate duplicates Z: 6 4.740 1.552 0.349 0.421 1.000 0.600 CB 1.099 3 residues pruned to eliminate duplicates Z: 9 5.550 1.422 0.236 0.621 0.875 0.750 CB 1.138 5 residues pruned to eliminate duplicates Z: 6 5.596 1.673 0.279 0.543 0.800 0.200 N 1.402 8 residues pruned to eliminate duplicates Z: 6 4.468 1.771 -0.047 0.573 0.800 0.400 CB 1.380 6 residues pruned to eliminate duplicates Z: 15 5.119 1.767 0.040 0.328 0.929 0.500 CB 0.969 15 residues pruned to eliminate duplicates Z: 11 7.103 1.868 0.237 0.438 0.800 0.300 CB 1.296 11 residues pruned to eliminate duplicates Z: 11 4.867 1.406 0.380 0.469 0.900 0.500 CB 0.910 9 residues pruned to eliminate duplicates Z: 6 3.503 1.377 0.920 0.366 0.800 0.400 N 0.855 9 residues pruned to eliminate duplicates Z: 6 5.954 1.564 0.668 0.409 1.000 0.800 CB 1.122 4 residues pruned to eliminate duplicates Z: 6 5.029 1.273 0.832 0.580 1.000 0.800 O 0.893 4 residues pruned to eliminate duplicates Z: 6 4.241 1.802 -0.080 0.399 1.000 0.800 O 1.271 7 residues pruned to eliminate duplicates Z: 6 3.303 1.663 0.440 0.409 0.800 0.600 CB 0.848 Z: 6 4.530 1.660 0.726 0.261 0.800 0.600 CB 1.161 Z: 6 2.888 1.601 0.827 0.115 0.600 0.400 O 1.196 5 residues pruned to eliminate duplicates Z: 6 2.513 1.335 0.831 0.489 0.800 0.400 N 0.581 Z: 7 3.785 1.498 0.184 0.419 1.000 0.500 N 0.948 7 residues pruned to eliminate duplicates 6 1.965 1.361 0.088 0.479 0.800 0.400 CB 0.757 ? Z: 7 3.627 1.616 0.343 0.294 0.667 0.333 CB 1.289 7 residues pruned to eliminate duplicates Z: 7 4.126 1.597 0.305 0.415 0.833 0.333 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 3.127 1.445 0.317 0.327 0.833 0.500 CB 0.973 7 residues pruned to eliminate duplicates Z: 6 2.692 1.316 0.097 0.467 0.800 0.200 N 1.078 5 residues pruned to eliminate duplicates Z: 6 4.381 1.587 0.285 0.374 1.000 0.800 N 1.100 6 1.552 1.022 0.481 0.455 1.000 0.600 CA 0.480 ? Z: 6 3.614 1.522 0.317 0.509 0.800 0.400 N 0.999 6 residues pruned to eliminate duplicates Z: 6 4.078 1.756 0.485 0.516 0.600 0.400 CB 1.148 Z: 6 3.129 1.616 0.647 0.156 0.600 0.200 N 1.335 6 residues pruned to eliminate duplicates Z: 7 2.962 1.574 0.021 0.387 0.833 0.333 CB 1.018 Z: 13 13.778 1.616 0.486 0.853 1.000 0.667 CB 1.224 13 residues pruned to eliminate duplicates Z: 11 12.565 1.785 0.492 0.858 0.900 0.900 CB 1.222 11 residues pruned to eliminate duplicates Z: 15 6.912 1.650 0.355 0.451 0.857 0.571 CB 1.014 15 residues pruned to eliminate duplicates Z: 12 10.902 1.812 0.479 0.612 0.818 0.545 CB 1.348 12 residues pruned to eliminate duplicates Z: 12 8.764 1.774 0.573 0.629 0.818 0.636 CB 1.025 12 residues pruned to eliminate duplicates Z: 8 6.097 1.738 0.697 0.440 0.714 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 10 9.147 1.735 0.602 0.676 0.778 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 5.433 1.499 0.391 0.692 1.000 0.714 CB 0.826 8 residues pruned to eliminate duplicates Z: 10 6.965 1.641 0.483 0.347 1.000 0.333 CB 1.127 9 residues pruned to eliminate duplicates Z: 8 2.768 1.265 0.616 0.393 0.571 0.286 CB 1.003 8 residues pruned to eliminate duplicates Z: 7 5.334 1.918 -0.037 0.225 1.000 0.333 CB 1.625 7 residues pruned to eliminate duplicates Z: 8 3.437 1.696 0.308 0.189 0.714 0.286 N 1.190 8 residues pruned to eliminate duplicates Z: 9 5.610 1.731 0.140 0.400 0.875 0.500 N 1.276 Z: 6 2.615 1.695 0.242 0.513 0.800 0.400 CB 0.686 12 residues pruned to eliminate duplicates Z: 13 7.159 1.692 0.755 0.197 0.833 0.417 CB 1.198 Z: 6 6.404 1.944 0.558 0.401 1.000 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 13 6.833 1.781 0.532 0.199 0.833 0.417 CB 1.241 22 residues pruned to eliminate duplicates Z: 7 3.786 1.496 0.902 0.260 0.833 0.333 CB 0.858 7 residues pruned to eliminate duplicates Z: 8 3.355 1.797 0.155 0.271 0.714 0.571 N 1.109 Z: 6 4.362 1.897 0.149 0.301 0.800 0.400 N 1.397 7 residues pruned to eliminate duplicates Z: 7 4.951 1.471 0.698 0.473 0.833 0.667 O 0.998 6 residues pruned to eliminate duplicates Z: 6 7.154 1.801 0.544 0.326 1.000 0.200 CB 1.393 Z: 6 5.375 1.960 0.377 0.430 0.600 0.200 N 1.596 5 residues pruned to eliminate duplicates Z: 6 6.328 1.915 0.385 0.541 0.800 0.200 CB 1.281 5 residues pruned to eliminate duplicates Z: 6 5.441 1.734 0.272 0.578 1.000 0.200 N 1.024 7 residues pruned to eliminate duplicates Z: 7 7.539 1.706 0.994 0.496 0.833 0.333 CB 1.090 7 residues pruned to eliminate duplicates Z: 9 7.763 1.803 0.407 0.490 0.875 0.375 N 1.248 5 residues pruned to eliminate duplicates Z: 10 6.508 1.578 0.790 0.402 0.778 0.556 CB 1.095 10 residues pruned to eliminate duplicates Z: 10 6.218 1.782 0.768 0.447 0.667 0.556 CB 1.042 10 residues pruned to eliminate duplicates Z: 8 3.627 1.588 0.452 0.288 0.857 0.429 CB 0.880 6 residues pruned to eliminate duplicates Z: 7 3.806 1.385 0.177 0.325 1.000 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 7 3.853 1.429 0.617 0.262 0.833 0.333 N 1.072 Z: 7 8.181 1.523 0.578 0.782 0.833 0.667 CB 1.300 7 residues pruned to eliminate duplicates Z: 14 6.784 1.424 0.584 0.445 0.769 0.538 N 1.148 14 residues pruned to eliminate duplicates Z: 14 8.344 1.684 0.502 0.495 0.846 0.385 CB 1.086 17 residues pruned to eliminate duplicates Z: 13 12.204 1.585 0.534 0.833 0.917 0.750 CB 1.186 13 residues pruned to eliminate duplicates Z: 17 10.172 1.620 0.475 0.722 1.000 0.812 CB 0.871 17 residues pruned to eliminate duplicates Z: 16 8.358 1.684 0.353 0.626 0.933 0.800 CB 0.901 16 residues pruned to eliminate duplicates Z: 18 13.721 1.667 0.730 0.680 0.882 0.706 CB 1.108 17 residues pruned to eliminate duplicates Z: 6 3.694 1.464 0.192 0.801 0.800 0.800 O 0.910 6 residues pruned to eliminate duplicates Z: 11 8.107 1.721 0.559 0.455 0.900 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 9 4.877 1.616 0.257 0.486 1.000 0.500 CB 0.861 9 residues pruned to eliminate duplicates Z: 7 6.153 1.665 0.717 0.518 0.833 0.333 CB 1.035 7 residues pruned to eliminate duplicates Z: 14 7.517 1.797 0.377 0.385 0.769 0.231 CB 1.238 6 0.878 1.287 0.464 0.164 0.600 0.000 N 0.523 ? Z: 6 4.475 1.474 0.443 0.444 1.000 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 6 5.916 1.936 0.833 0.481 0.800 0.600 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 6.502 1.434 0.825 0.730 1.000 0.400 N 0.903 6 residues pruned to eliminate duplicates Z: 8 3.329 1.618 0.545 0.350 0.714 0.286 CB 0.828 8 residues pruned to eliminate duplicates Z: 8 2.357 1.513 0.554 0.435 0.714 0.143 N 0.567 8 residues pruned to eliminate duplicates Z: 8 2.994 1.435 0.160 0.457 0.857 0.429 N 0.828 8 residues pruned to eliminate duplicates Z: 6 4.072 1.580 0.674 0.393 0.800 0.400 CB 0.964 Z: 6 2.392 1.082 0.568 0.476 0.800 0.400 O 0.807 Z: 6 3.148 1.222 0.524 0.473 0.800 0.200 O 0.971 Z: 7 3.822 1.403 0.219 0.721 0.833 0.500 CB 0.896 Z: 6 3.034 1.401 0.274 0.434 0.800 0.600 CB 1.017 Z: 6 2.033 1.504 0.643 0.469 0.800 0.800 O 0.475 6 residues pruned to eliminate duplicates Z: 15 5.285 1.646 0.680 0.250 0.714 0.429 CB 0.954 15 residues pruned to eliminate duplicates 562 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 6 D: 9 E: 6 F: 10 G: 7 H: 7 I: 6 J: 6 K: 10 L: 11 M: 10 N: 8 O: 6 P: 9 Q: 7 R: 6 S: 6 T: 6 U: 7 V: 13 W: 7 X: 7 Y: 8 Z: 8 Z: 11 Z: 9 Z: 7 Z: 6 Z: 6 Z: 6 Z: 8 Z: 6 Z: 11 Z: 6 Z: 9 Z: 7 Z: 14 Z: 8 Z: 13 Z: 7 Z: 9 Z: 8 Z: 7 Z: 7 Z: 12 Z: 9 Z: 15 Z: 8 Z: 20 Z: 10 Z: 10 Z: 6 Z: 7 Z: 12 Z: 10 Z: 13 Z: 11 Z: 7 Z: 19 Z: 12 Z: 6 Z: 6 CC for partial structure against native data = 13.29 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.444, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.678 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.686 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.691 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.697 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.700 for dens.mod. cycle 8 = 0.300, Contrast = 0.607, Connect. = 0.703 for dens.mod. cycle 9 = 0.300, Contrast = 0.607, Connect. = 0.705 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6226 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1187 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.112 1.726 0.144 0.478 0.667 0.500 N 1.304 B: 9 4.802 1.789 0.325 0.263 0.750 0.375 CB 1.251 C: 6 6.335 1.702 0.041 0.749 1.000 0.800 CA 1.280 D: 7 5.909 2.161 -0.020 0.454 0.833 0.500 CB 1.433 E: 10 9.190 1.934 0.343 0.556 0.778 0.778 CB 1.436 F: 11 6.224 1.946 0.074 0.372 0.700 0.500 N 1.543 G: 11 5.980 1.831 0.799 0.207 0.600 0.300 N 1.354 H: 9 5.935 1.924 0.501 0.382 0.750 0.375 CB 1.099 I: 7 6.984 1.837 0.503 0.399 0.833 0.500 CB 1.379 J: 9 13.362 1.769 0.658 0.638 1.000 0.625 N 1.416 K: 8 7.652 1.795 0.223 0.492 1.000 0.429 CB 1.328 L: 10 5.812 1.664 0.579 0.262 0.778 0.333 CB 1.243 M: 7 6.143 1.702 0.746 0.502 0.833 0.500 CB 1.011 N: 9 8.116 2.067 0.230 0.764 0.875 0.625 CB 1.020 O: 6 11.222 1.967 0.321 0.754 1.000 0.600 CA 1.539 P: 6 8.790 1.841 0.392 0.633 1.000 0.800 N 1.354 Q: 6 10.833 1.955 0.237 0.780 1.000 0.800 CA 1.566 6 residues pruned to eliminate duplicates R: 7 5.866 1.973 0.262 0.505 0.667 0.667 CB 1.436 7 residues pruned to eliminate duplicates S: 6 4.785 1.850 0.206 0.600 1.000 0.600 CB 0.872 T: 11 4.837 1.616 0.367 0.387 0.700 0.500 N 1.115 U: 7 5.027 1.632 0.128 0.597 1.000 0.500 CB 1.016 7 residues pruned to eliminate duplicates V: 8 4.652 1.806 -0.164 0.543 0.857 0.571 CB 1.303 W: 12 8.743 1.940 0.450 0.585 1.000 0.636 CB 0.864 X: 6 8.531 2.018 0.422 0.576 0.800 0.800 CB 1.545 Y: 10 5.478 1.660 0.598 0.301 0.667 0.556 CB 1.289 Z: 6 6.355 1.665 0.429 0.592 0.800 0.800 CB 1.367 Z: 7 5.290 1.879 0.161 0.633 0.833 0.667 CB 1.049 6 residues pruned to eliminate duplicates 6 1.442 1.793 0.754 0.585 0.600 0.600 CB 0.315 ? Z: 7 4.843 1.619 0.319 0.465 0.833 0.500 CB 1.151 Z: 9 10.424 2.070 0.452 0.518 0.875 0.750 CB 1.376 10 residues pruned to eliminate duplicates Z: 7 3.364 1.703 0.055 0.567 0.833 0.500 CB 0.859 Z: 9 2.453 1.747 -0.085 0.289 0.750 0.500 CB 0.917 Z: 8 9.706 2.147 0.388 0.551 0.714 0.571 N 1.640 8 residues pruned to eliminate duplicates Z: 9 4.552 1.681 0.399 0.355 0.750 0.625 CB 1.067 9 residues pruned to eliminate duplicates Z: 11 12.541 1.801 0.539 0.791 1.000 0.700 CB 1.109 Z: 9 3.408 1.835 0.042 0.356 0.750 0.375 CB 0.981 Z: 8 10.668 2.087 0.825 0.498 0.857 0.571 CB 1.237 7 residues pruned to eliminate duplicates Z: 10 4.977 1.926 0.275 0.619 0.889 0.667 CB 0.679 8 residues pruned to eliminate duplicates Z: 12 2.758 1.529 0.331 0.199 0.545 0.364 CB 1.072 Z: 6 4.001 1.712 0.263 0.299 0.800 0.400 CB 1.296 Z: 7 4.335 1.593 0.083 0.649 0.667 0.667 O 1.338 Z: 7 5.540 1.348 0.408 0.811 1.000 0.667 CB 0.910 5 residues pruned to eliminate duplicates Z: 9 7.358 1.666 0.294 0.797 0.750 0.750 CB 1.241 Z: 6 5.329 1.539 0.149 0.793 1.000 0.800 O 1.043 Z: 10 4.973 1.556 0.266 0.360 0.889 0.556 CB 1.101 Z: 7 2.553 1.533 0.445 0.352 0.500 0.333 N 1.105 Z: 9 5.960 1.895 0.410 0.428 0.750 0.375 CB 1.133 Z: 7 3.543 1.692 -0.010 0.360 0.833 0.500 O 1.204 Z: 9 4.847 1.816 -0.088 0.504 1.000 0.375 CB 1.031 Z: 6 3.935 1.384 0.087 0.815 1.000 0.800 N 0.889 Z: 7 5.197 1.947 0.340 0.560 1.000 0.667 CB 0.767 Z: 8 3.932 1.838 1.015 0.245 0.429 0.286 N 1.257 8 residues pruned to eliminate duplicates Z: 10 3.745 1.657 0.252 0.232 0.667 0.222 CB 1.232 7 residues pruned to eliminate duplicates Z: 11 10.149 1.964 0.399 0.430 0.800 0.500 CB 1.569 11 residues pruned to eliminate duplicates Z: 7 7.162 1.894 0.423 0.537 0.833 0.500 N 1.256 8 residues pruned to eliminate duplicates Z: 7 4.271 1.558 0.111 0.447 1.000 0.833 CB 1.064 Z: 6 5.561 1.644 0.704 0.547 0.800 0.600 CB 1.061 Z: 6 5.026 1.596 -0.135 0.831 1.000 0.800 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 2.635 1.525 0.430 0.246 0.667 0.333 O 0.992 6 1.055 1.441 0.170 0.307 1.000 0.600 CB 0.347 ? Z: 7 9.925 1.858 0.661 0.561 0.833 0.833 N 1.485 8 residues pruned to eliminate duplicates Z: 11 8.702 1.954 0.411 0.308 0.900 0.500 CB 1.373 Z: 12 8.407 1.862 0.337 0.476 0.909 0.364 CB 1.149 6 1.858 1.263 0.242 0.610 0.600 0.600 O 0.795 ? Z: 6 6.948 2.105 0.235 0.485 0.800 0.600 CB 1.517 6 residues pruned to eliminate duplicates Z: 7 4.296 2.087 0.119 0.245 0.833 0.667 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 11.182 1.946 0.843 0.319 1.000 0.400 N 1.703 Z: 9 8.825 1.611 0.292 0.828 1.000 0.375 N 1.129 6 residues pruned to eliminate duplicates Z: 7 4.097 1.551 0.091 0.797 1.000 1.000 CB 0.762 7 residues pruned to eliminate duplicates Z: 12 9.578 2.000 0.408 0.572 0.909 0.727 CB 1.052 12 residues pruned to eliminate duplicates Z: 6 2.794 1.311 0.310 0.567 0.600 0.400 CA 1.136 Z: 9 6.762 1.694 0.352 0.567 1.000 0.500 CB 0.979 6 residues pruned to eliminate duplicates Z: 7 4.833 1.983 0.275 0.397 0.833 0.667 CB 1.044 7 residues pruned to eliminate duplicates Z: 7 4.166 1.532 0.028 0.634 1.000 0.500 CB 0.952 Z: 9 4.918 1.776 0.341 0.668 0.750 0.500 CB 0.833 Z: 13 4.305 1.580 0.316 0.334 0.833 0.500 CB 0.860 Z: 6 3.208 1.833 -0.001 0.375 0.800 0.400 CB 1.119 Z: 13 10.825 1.886 0.546 0.639 0.917 0.667 CB 1.026 12 residues pruned to eliminate duplicates Z: 8 4.122 1.697 1.018 0.391 0.571 0.429 CB 0.893 Z: 7 2.494 1.826 0.008 0.299 0.500 0.167 O 1.385 7 residues pruned to eliminate duplicates Z: 8 6.625 1.688 0.625 0.792 0.714 0.571 CB 0.989 6 1.746 1.763 -0.155 0.319 0.600 0.400 CB 1.067 ? Z: 7 7.609 1.845 0.175 0.410 1.000 0.333 CB 1.575 6 residues pruned to eliminate duplicates Z: 8 8.716 1.657 0.660 0.500 0.857 0.571 N 1.398 6 residues pruned to eliminate duplicates Z: 9 2.169 1.296 0.072 0.331 0.750 0.375 CB 0.886 Z: 6 5.464 1.664 0.718 0.482 0.800 0.600 CB 1.088 Z: 6 3.185 1.744 0.219 0.414 0.800 0.600 CB 0.916 6 0.563 1.426 0.201 0.309 0.400 0.400 CB 0.455 ? 6 0.753 1.476 0.189 0.134 0.400 0.200 CB 0.756 ? Z: 8 4.358 1.485 0.279 0.449 1.000 0.571 CB 0.914 Z: 10 6.794 1.786 0.499 0.331 0.889 0.444 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 3.405 1.390 0.361 0.356 0.833 0.333 CB 1.030 Z: 11 5.499 1.594 0.025 0.504 0.900 0.300 N 1.179 8 residues pruned to eliminate duplicates Z: 6 2.118 1.089 0.244 0.668 0.800 0.800 CB 0.748 Z: 10 6.090 1.714 0.303 0.411 0.778 0.556 CB 1.284 8 residues pruned to eliminate duplicates Z: 6 4.555 1.621 0.463 0.547 0.800 0.600 O 1.026 Z: 6 2.718 1.640 -0.014 0.403 0.800 0.600 CB 1.041 Z: 8 2.252 1.498 0.059 0.450 0.571 0.429 N 0.989 Z: 7 4.342 1.613 0.129 0.397 0.833 0.333 CB 1.302 Z: 7 6.999 1.467 0.239 0.871 1.000 0.500 CB 1.148 Z: 9 3.227 1.409 0.225 0.327 1.000 0.500 CB 0.800 4 residues pruned to eliminate duplicates Z: 9 4.690 1.543 0.192 0.443 0.875 0.875 CB 1.092 9 residues pruned to eliminate duplicates Z: 13 12.298 1.865 0.376 0.527 1.000 0.583 CB 1.348 12 residues pruned to eliminate duplicates Z: 6 9.773 1.876 0.170 0.786 1.000 0.800 CB 1.548 6 residues pruned to eliminate duplicates Z: 6 3.372 1.749 0.625 0.339 0.800 0.600 CB 0.790 Z: 7 4.542 1.620 0.581 0.545 0.667 0.333 N 1.040 5 residues pruned to eliminate duplicates Z: 9 4.366 1.594 0.709 0.364 0.625 0.500 CB 1.049 9 residues pruned to eliminate duplicates Z: 6 2.667 1.755 0.241 0.427 0.600 0.600 CB 0.985 7 residues pruned to eliminate duplicates Z: 19 8.036 1.742 0.376 0.509 0.833 0.556 CB 0.940 19 residues pruned to eliminate duplicates Z: 7 8.935 1.795 0.676 0.684 1.000 0.667 CB 1.024 Z: 6 3.142 1.585 0.275 0.476 0.800 0.800 CB 0.890 Z: 9 9.303 1.981 0.262 0.740 1.000 0.875 CB 1.061 10 residues pruned to eliminate duplicates Z: 8 2.106 1.422 0.076 0.266 0.714 0.143 CB 0.951 Z: 8 2.960 1.464 0.500 0.375 0.857 0.571 CB 0.680 Z: 8 4.736 1.646 0.594 0.272 0.714 0.571 N 1.237 Z: 8 3.505 1.502 0.332 0.451 0.714 0.571 N 0.974 8 residues pruned to eliminate duplicates Z: 6 3.629 1.240 0.249 0.751 1.000 0.800 N 0.838 7 1.930 1.650 0.367 0.178 0.500 0.333 N 1.031 ? Z: 13 11.487 1.665 0.550 0.796 0.917 0.750 CB 1.082 9 residues pruned to eliminate duplicates Z: 6 7.669 1.749 0.696 0.563 1.000 0.600 CB 1.087 Z: 14 5.635 1.584 0.174 0.557 0.923 0.615 CB 0.861 Z: 9 7.018 1.489 0.560 0.522 0.875 0.500 N 1.195 Z: 6 3.356 1.423 0.516 0.298 0.800 0.800 CA 1.089 Z: 7 5.154 2.021 0.236 0.496 1.000 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 6 2.962 1.339 0.258 0.607 0.800 0.400 N 0.887 Z: 11 3.798 1.412 0.432 0.410 0.700 0.300 CB 0.933 Z: 10 4.269 1.640 0.350 0.212 0.778 0.222 N 1.161 Z: 6 4.806 1.739 0.601 0.406 0.800 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 9 3.231 1.849 0.255 0.342 0.875 0.625 CB 0.668 8 residues pruned to eliminate duplicates Z: 6 4.782 1.594 0.387 0.688 0.800 0.800 N 1.017 6 residues pruned to eliminate duplicates Z: 7 4.137 1.668 0.322 0.511 0.833 0.333 CB 0.909 Z: 13 9.471 1.751 0.487 0.447 0.917 0.417 CB 1.210 9 residues pruned to eliminate duplicates Z: 7 3.442 1.518 0.452 0.458 0.667 0.500 N 0.998 Z: 8 5.615 1.580 0.225 0.568 0.857 0.429 CB 1.197 Z: 12 10.979 1.629 0.362 0.811 1.000 0.636 CB 1.139 Z: 11 4.897 1.623 0.088 0.305 0.800 0.200 CB 1.362 Z: 8 3.046 1.218 0.174 0.470 1.000 0.571 CB 0.830 6 0.954 1.468 -0.184 0.382 0.600 0.400 CB 0.673 ? 6 1.518 1.181 0.316 0.475 0.600 0.600 N 0.746 ? Z: 7 5.596 1.601 0.136 0.883 1.000 0.667 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 5.370 1.615 0.204 0.769 1.000 0.667 CB 0.888 7 residues pruned to eliminate duplicates Z: 10 3.771 1.412 0.371 0.323 0.778 0.444 CB 1.013 Z: 10 4.220 1.597 0.468 0.342 0.667 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 6 4.922 1.418 0.351 0.457 1.000 0.400 O 1.201 Z: 7 6.815 1.699 0.811 0.633 0.833 0.500 CB 0.958 Z: 7 4.007 1.522 0.337 0.509 1.000 0.500 CB 0.797 Z: 6 3.775 1.590 0.434 0.455 0.800 0.400 CB 0.970 Z: 6 4.021 1.405 0.599 0.300 1.000 0.400 O 1.001 Z: 7 3.965 1.494 0.402 0.738 0.833 0.667 CB 0.749 Z: 12 4.284 1.562 0.424 0.346 0.636 0.545 CB 1.078 8 residues pruned to eliminate duplicates Z: 7 3.521 1.383 0.232 0.613 0.833 0.667 CB 0.910 Z: 6 3.056 1.338 0.912 0.377 0.800 0.400 CB 0.762 Z: 6 2.028 1.224 0.600 0.547 0.600 0.400 CB 0.737 Z: 8 5.388 1.643 0.423 0.546 0.714 0.571 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 6.153 1.660 0.147 0.602 1.000 0.800 CB 1.312 Z: 6 2.734 1.306 0.212 0.466 1.000 0.600 CB 0.800 Z: 8 5.568 1.493 0.763 0.329 0.857 0.571 N 1.125 Z: 7 5.216 1.447 0.155 0.614 1.000 0.667 N 1.143 Z: 9 13.345 1.813 0.729 0.789 1.000 0.750 CB 1.167 9 residues pruned to eliminate duplicates Z: 6 5.780 1.731 0.101 0.748 1.000 0.800 CB 1.087 Z: 6 4.371 1.801 0.399 0.425 0.800 0.800 N 1.049 Z: 11 7.091 1.606 0.314 0.913 1.000 1.000 CB 0.752 13 residues pruned to eliminate duplicates Z: 6 3.494 1.440 0.502 0.622 0.800 0.800 CB 0.805 Z: 6 7.482 1.925 0.207 0.608 1.000 0.600 CB 1.300 7 residues pruned to eliminate duplicates Z: 6 6.749 1.519 0.494 0.639 1.000 0.800 N 1.168 6 residues pruned to eliminate duplicates Z: 6 4.844 1.570 0.148 0.573 1.000 0.800 CB 1.121 Z: 6 2.799 1.776 -0.220 0.385 0.800 0.600 O 1.277 6 residues pruned to eliminate duplicates 6 1.473 1.557 0.428 0.168 0.600 0.400 CB 0.739 ? Z: 9 3.869 1.623 0.165 0.399 0.750 0.375 CB 1.074 Z: 6 2.567 1.722 -0.064 0.446 0.800 0.800 CB 0.941 6 residues pruned to eliminate duplicates Z: 10 3.919 1.703 0.108 0.380 0.889 0.444 CB 0.885 13 residues pruned to eliminate duplicates Z: 7 3.373 1.507 0.594 0.201 0.667 0.333 C 1.227 Z: 6 7.118 1.887 0.735 0.708 1.000 0.600 CB 0.805 6 residues pruned to eliminate duplicates 7 1.112 1.475 0.878 0.337 0.667 0.667 CB 0.294 ? Z: 13 8.709 1.945 0.086 0.632 0.917 0.750 CB 1.148 13 residues pruned to eliminate duplicates Z: 10 3.849 1.536 0.531 0.262 0.667 0.333 CB 1.075 10 residues pruned to eliminate duplicates Z: 6 6.676 1.420 0.732 0.741 1.000 0.800 CB 0.978 5 residues pruned to eliminate duplicates Z: 6 3.180 1.448 1.018 0.296 0.600 0.400 C 1.019 Z: 11 4.222 1.484 0.336 0.706 0.600 0.400 CB 0.930 11 residues pruned to eliminate duplicates Z: 8 4.215 1.621 0.009 0.642 1.000 0.714 CB 0.853 7 residues pruned to eliminate duplicates Z: 9 3.751 1.208 0.790 0.566 0.750 0.500 N 0.767 Z: 6 3.231 1.364 0.120 0.410 1.000 0.600 CB 1.040 Z: 7 3.181 1.492 0.324 0.267 0.667 0.333 O 1.285 7 residues pruned to eliminate duplicates Z: 12 3.593 1.326 0.368 0.643 0.818 0.636 CB 0.638 11 residues pruned to eliminate duplicates Z: 15 3.671 1.570 0.541 0.282 0.714 0.357 CB 0.726 Z: 6 4.676 1.244 0.828 0.742 1.000 0.600 CB 0.741 Z: 6 2.111 1.518 0.274 0.340 0.600 0.400 O 0.969 Z: 10 6.059 1.287 0.508 0.658 0.889 0.556 CB 1.012 Z: 6 2.693 1.682 0.369 0.164 0.800 0.200 CB 0.984 6 residues pruned to eliminate duplicates Z: 6 2.895 1.299 0.697 0.588 0.800 0.600 O 0.675 Z: 8 6.053 1.779 0.259 0.493 1.000 0.714 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 2.038 1.232 0.516 0.297 0.800 0.600 CB 0.766 Z: 8 2.931 1.539 0.044 0.604 0.857 0.571 CB 0.729 Z: 6 2.948 1.410 0.550 0.470 0.600 0.400 N 1.037 Z: 6 2.548 1.780 0.052 0.185 0.600 0.400 CB 1.482 6 residues pruned to eliminate duplicates Z: 6 2.424 1.356 0.374 0.417 0.600 0.200 N 1.058 Z: 6 2.991 1.498 0.023 0.568 0.800 0.600 CB 1.021 Z: 6 2.925 1.430 0.565 0.401 0.600 0.200 CB 1.081 Z: 6 3.567 1.543 0.357 0.430 0.800 0.400 N 1.025 Z: 6 3.971 1.420 0.618 0.486 0.800 0.400 N 0.980 6 0.748 1.250 0.590 0.363 0.800 0.400 CB 0.244 ? Z: 9 2.525 1.398 0.283 0.339 0.625 0.375 CB 0.949 Z: 12 13.044 1.796 0.333 0.896 1.000 1.000 CB 1.177 13 residues pruned to eliminate duplicates Z: 6 5.156 1.265 0.806 0.498 1.000 0.600 N 1.011 Z: 8 3.688 1.284 0.774 0.340 0.714 0.429 CB 1.020 6 1.842 1.264 0.052 0.791 0.600 0.400 O 0.799 ? Z: 7 2.448 1.393 0.290 0.473 1.000 0.500 CB 0.571 Z: 6 4.129 1.507 0.844 0.366 0.800 0.400 O 0.958 Z: 7 2.479 1.651 0.049 0.488 0.667 0.500 N 0.887 Z: 10 2.663 1.630 0.415 0.243 0.556 0.333 N 0.933 10 residues pruned to eliminate duplicates Z: 7 2.495 1.390 0.058 0.352 0.833 0.667 N 0.975 Z: 9 11.209 1.841 0.806 0.545 1.000 0.625 CB 1.141 9 residues pruned to eliminate duplicates Z: 8 4.790 1.591 0.553 0.188 0.857 0.571 CB 1.242 Z: 7 8.608 1.912 0.330 0.517 1.000 0.667 CB 1.359 7 residues pruned to eliminate duplicates Z: 7 2.277 1.604 0.723 0.243 0.667 0.333 CB 0.679 Z: 6 3.809 1.638 0.465 0.161 1.000 0.600 CB 1.074 Z: 8 6.191 1.449 0.693 0.406 1.000 0.286 N 1.052 6 residues pruned to eliminate duplicates Z: 10 3.921 1.366 0.236 0.436 0.889 0.444 CB 0.931 Z: 9 7.366 1.749 0.232 0.519 0.875 0.625 CB 1.355 Z: 6 3.119 1.796 0.097 0.719 1.000 1.000 CB 0.580 Z: 6 5.254 1.816 0.318 0.449 0.800 0.400 O 1.293 Z: 16 9.304 1.592 0.469 0.584 1.000 0.467 CB 0.948 28 residues pruned to eliminate duplicates Z: 6 4.539 1.604 0.344 0.450 1.000 0.600 CB 0.992 6 1.846 1.440 -0.032 0.239 0.800 0.400 O 1.002 ? Z: 6 2.248 1.290 0.343 0.544 0.800 0.400 CB 0.695 Z: 9 3.121 1.540 0.603 0.294 0.750 0.125 CB 0.751 Z: 15 6.178 1.728 0.417 0.252 0.786 0.429 CB 1.142 Z: 9 4.461 1.452 0.300 0.420 0.750 0.375 CB 1.210 Z: 8 3.259 1.234 0.263 0.407 0.857 0.714 N 1.017 Z: 6 6.600 1.720 0.609 0.573 0.800 0.800 CA 1.242 6 residues pruned to eliminate duplicates Z: 9 3.991 1.359 0.379 0.351 1.000 0.750 N 0.884 Z: 6 3.386 1.352 0.307 0.574 0.800 0.600 O 0.997 Z: 6 7.374 1.553 0.608 0.845 0.800 0.600 CA 1.227 Z: 8 8.407 1.600 0.873 0.580 1.000 0.429 CB 0.982 7 residues pruned to eliminate duplicates Z: 8 2.877 1.326 0.354 0.476 0.857 0.143 CB 0.724 Z: 11 3.560 1.202 1.025 0.240 0.700 0.400 N 0.893 Z: 10 3.791 1.578 0.296 0.303 0.667 0.556 CB 1.154 Z: 8 2.252 1.286 0.175 0.311 0.714 0.714 CB 0.972 Z: 8 3.173 1.501 0.023 0.405 0.857 0.143 CB 1.007 Z: 8 2.505 1.203 0.695 0.374 0.714 0.429 CB 0.744 Z: 6 4.807 1.306 0.672 0.720 0.800 0.600 CB 1.009 Z: 9 4.285 1.787 0.267 0.283 0.750 0.375 CB 1.140 17 residues pruned to eliminate duplicates 8 1.306 1.166 0.270 0.323 0.571 0.429 CB 0.709 ? Z: 7 2.584 1.426 0.485 0.441 0.667 0.500 CB 0.794 7 1.666 1.453 0.159 0.324 0.667 0.500 N 0.735 ? Z: 6 2.730 1.437 0.217 0.775 1.000 1.000 CB 0.547 Z: 7 3.991 1.645 0.264 0.500 0.667 0.167 N 1.176 Z: 10 7.132 1.539 0.472 0.555 0.889 0.556 CB 1.119 Z: 12 6.432 1.462 0.501 0.339 0.909 0.545 CB 1.159 Z: 7 5.609 1.881 0.536 0.298 1.000 0.500 CB 0.993 Z: 6 2.290 1.350 -0.207 0.335 1.000 0.400 O 1.146 Z: 12 4.084 1.410 0.309 0.261 0.818 0.545 CB 1.071 Z: 7 4.658 1.305 0.633 0.415 0.833 0.333 C 1.170 9 1.676 1.353 0.099 0.194 0.750 0.375 CB 0.765 ? Z: 10 4.227 1.479 0.470 0.217 0.778 0.444 N 1.163 Z: 7 2.646 1.391 0.495 0.242 0.833 0.500 CB 0.840 Z: 9 6.224 1.517 0.626 0.484 0.875 0.500 CB 1.037 Z: 6 2.817 1.349 0.519 0.352 0.800 0.600 CB 0.902 Z: 10 3.730 1.551 0.314 0.285 0.667 0.556 N 1.166 20 residues pruned to eliminate duplicates Z: 8 2.786 1.386 0.682 0.385 0.714 0.571 CB 0.714 7 1.648 1.329 0.612 0.350 0.833 0.667 CB 0.443 ? Z: 7 3.449 1.266 0.768 0.290 0.833 0.500 C 0.956 Z: 6 3.873 1.303 0.683 0.348 0.800 0.400 O 1.164 Z: 9 8.139 1.678 0.682 0.508 0.875 0.500 N 1.156 9 residues pruned to eliminate duplicates Z: 6 2.282 1.243 0.262 0.324 0.800 0.800 N 0.987 7 1.925 1.531 0.482 0.155 0.500 0.333 N 1.057 ? Z: 7 4.449 1.484 0.525 0.543 1.000 0.500 N 0.770 Using tripeptides from previous cycle as seeds Z: 18 6.477 1.773 0.486 0.293 0.647 0.235 CB 1.162 20 residues pruned to eliminate duplicates Z: 6 6.708 1.639 0.621 0.428 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 9.761 2.010 0.619 0.489 0.857 0.429 CB 1.337 8 residues pruned to eliminate duplicates 7 1.305 1.402 0.079 0.176 0.667 0.500 CA 0.781 ? Z: 6 2.920 1.559 -0.133 0.281 1.000 0.600 CB 1.237 3 residues pruned to eliminate duplicates Z: 6 3.278 1.477 0.256 0.236 1.000 0.400 N 1.074 6 residues pruned to eliminate duplicates Z: 8 7.994 1.928 0.315 0.401 1.000 0.571 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 2.861 1.071 0.712 0.460 1.000 0.800 CA 0.727 4 residues pruned to eliminate duplicates Z: 7 3.589 1.533 0.077 0.409 1.000 0.333 CB 0.976 Z: 6 4.706 1.498 1.235 0.280 0.800 0.600 C 1.007 Z: 6 6.580 1.930 0.083 0.698 0.800 0.400 CA 1.469 6 residues pruned to eliminate duplicates Z: 7 7.374 1.878 0.398 0.474 0.833 0.500 CB 1.413 7 residues pruned to eliminate duplicates Z: 8 6.566 1.659 0.426 0.529 0.857 0.571 N 1.189 8 residues pruned to eliminate duplicates Z: 7 3.800 1.761 0.027 0.409 0.667 0.167 CB 1.416 18 residues pruned to eliminate duplicates Z: 7 2.661 1.364 0.647 0.294 0.667 0.500 O 0.914 Z: 6 2.909 1.387 0.173 0.277 1.000 0.600 CA 1.029 Z: 6 2.842 1.457 0.665 0.461 0.800 0.800 N 0.681 6 residues pruned to eliminate duplicates Z: 9 10.113 1.827 0.807 0.521 0.875 0.375 CB 1.212 11 residues pruned to eliminate duplicates 6 1.832 1.212 0.911 0.256 0.600 0.400 N 0.780 ? Z: 6 3.984 1.996 0.385 0.174 0.800 0.200 CA 1.195 Z: 6 4.672 1.415 0.501 0.437 1.000 0.800 CA 1.050 6 residues pruned to eliminate duplicates Z: 10 11.510 1.991 0.505 0.426 0.889 0.556 CB 1.554 18 residues pruned to eliminate duplicates Z: 7 11.025 1.648 1.006 0.642 1.000 0.667 N 1.192 Z: 7 7.735 1.643 0.443 0.716 1.000 0.667 CB 1.095 7 residues pruned to eliminate duplicates Z: 6 5.852 1.391 0.975 0.758 1.000 1.000 N 0.757 6 residues pruned to eliminate duplicates Z: 7 4.842 1.522 0.249 0.672 0.833 0.667 CA 1.064 7 residues pruned to eliminate duplicates Z: 9 4.386 1.463 0.457 0.395 0.875 0.500 O 0.929 9 residues pruned to eliminate duplicates Z: 9 2.560 1.380 0.369 0.197 0.625 0.375 CB 1.100 9 residues pruned to eliminate duplicates Z: 17 9.792 1.676 0.564 0.484 0.875 0.625 CB 1.085 19 residues pruned to eliminate duplicates Z: 7 4.258 1.325 0.710 0.628 0.833 0.500 CB 0.816 Z: 6 4.828 1.463 0.818 0.378 1.000 0.400 CA 0.924 6 residues pruned to eliminate duplicates Z: 6 4.477 1.721 0.249 0.470 0.800 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 7 4.289 1.627 0.328 0.507 0.833 0.500 CB 0.966 7 residues pruned to eliminate duplicates 6 1.518 1.565 0.285 0.163 0.600 0.600 CB 0.848 ? Z: 8 3.878 1.563 0.639 0.389 0.714 0.143 CB 0.901 Z: 6 4.587 1.680 0.690 0.317 1.000 0.400 CB 0.884 6 residues pruned to eliminate duplicates Z: 11 8.779 1.921 0.252 0.480 0.900 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 15 12.642 1.760 0.502 0.608 0.857 0.643 CB 1.345 13 residues pruned to eliminate duplicates Z: 6 7.474 1.708 0.619 0.355 1.000 0.400 O 1.412 6 residues pruned to eliminate duplicates Z: 13 12.764 1.852 0.581 0.524 0.917 0.417 N 1.341 14 residues pruned to eliminate duplicates Z: 7 3.162 1.433 -0.100 0.636 0.833 0.833 O 1.057 Z: 6 2.466 1.843 0.167 0.312 0.600 0.400 CB 1.053 5 residues pruned to eliminate duplicates Z: 6 3.423 1.555 0.272 0.674 1.000 0.400 CB 0.660 6 residues pruned to eliminate duplicates Z: 10 7.804 1.837 0.334 0.426 1.000 0.556 CB 1.146 8 residues pruned to eliminate duplicates Z: 8 4.871 1.748 0.431 0.371 0.857 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 11 6.563 1.850 0.303 0.290 1.000 0.500 CB 1.089 11 residues pruned to eliminate duplicates Z: 14 9.388 1.865 0.561 0.313 0.923 0.462 CB 1.191 10 residues pruned to eliminate duplicates 6 1.690 1.362 0.241 0.324 0.600 0.600 CA 0.904 ? Z: 7 4.984 1.531 0.630 0.478 0.833 0.667 CB 1.001 Z: 6 2.002 1.558 0.119 0.349 0.600 0.400 N 1.008 Z: 6 2.463 1.481 0.238 0.100 0.800 0.000 N 1.251 5 residues pruned to eliminate duplicates Z: 14 6.564 1.490 0.446 0.491 0.846 0.462 CB 1.007 15 residues pruned to eliminate duplicates Z: 7 3.728 1.555 0.554 0.483 0.667 0.333 CB 0.961 Z: 7 7.704 1.590 0.262 0.795 1.000 0.667 N 1.211 Z: 6 4.174 1.772 0.223 0.663 0.800 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 7 3.635 1.357 0.203 0.742 0.833 0.667 N 0.878 7 residues pruned to eliminate duplicates Z: 9 10.921 1.867 0.701 0.404 0.875 0.500 CB 1.538 10 residues pruned to eliminate duplicates Z: 6 4.857 1.598 0.919 0.389 0.800 0.400 N 0.996 6 residues pruned to eliminate duplicates Z: 6 8.793 1.755 0.877 0.516 1.000 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 8 4.626 1.788 0.551 0.444 0.714 0.429 CB 0.935 8 residues pruned to eliminate duplicates Z: 7 4.353 1.843 0.288 0.502 0.667 0.667 CB 1.121 Z: 6 2.457 1.471 0.469 0.429 0.800 0.400 N 0.684 6 residues pruned to eliminate duplicates Z: 6 2.778 1.245 0.262 0.433 1.000 0.400 CA 0.847 6 residues pruned to eliminate duplicates Z: 6 6.250 1.690 0.078 0.604 1.000 0.800 CB 1.390 Z: 6 5.221 1.498 0.794 0.445 0.800 0.600 O 1.150 Z: 12 10.326 1.653 0.274 0.834 0.909 0.818 CB 1.219 12 residues pruned to eliminate duplicates Z: 6 4.473 1.802 0.052 0.486 0.800 0.800 CB 1.337 6 residues pruned to eliminate duplicates Z: 9 7.895 1.872 0.385 0.614 0.750 0.375 CB 1.289 9 residues pruned to eliminate duplicates Z: 11 5.978 1.828 0.322 0.265 0.900 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 13 8.526 1.763 0.516 0.647 0.667 0.583 N 1.204 12 residues pruned to eliminate duplicates Z: 12 14.862 1.795 0.463 0.854 0.909 0.727 CB 1.387 13 residues pruned to eliminate duplicates Z: 13 11.649 1.765 0.338 0.899 1.000 0.750 CB 1.017 13 residues pruned to eliminate duplicates Z: 12 14.836 1.735 0.510 0.898 0.909 0.909 CB 1.344 13 residues pruned to eliminate duplicates Z: 13 15.513 1.689 0.468 0.856 1.000 0.833 CB 1.332 13 residues pruned to eliminate duplicates Z: 12 9.517 1.702 0.314 0.799 0.818 0.727 CB 1.208 12 residues pruned to eliminate duplicates Z: 13 10.567 1.728 0.567 0.665 0.833 0.500 CB 1.161 13 residues pruned to eliminate duplicates Z: 7 4.866 1.635 0.740 0.670 0.500 0.500 CA 1.193 7 residues pruned to eliminate duplicates Z: 9 4.051 1.696 0.549 0.290 0.625 0.500 CB 1.104 9 residues pruned to eliminate duplicates Z: 7 10.113 1.889 0.715 0.369 1.000 0.667 N 1.466 10 residues pruned to eliminate duplicates 6 1.744 1.566 0.317 0.110 0.600 0.000 O 1.033 ? Z: 7 3.092 1.458 0.700 0.390 0.667 0.500 CB 0.859 Z: 6 4.663 1.833 0.472 0.478 1.000 0.400 N 0.791 6 residues pruned to eliminate duplicates Z: 10 10.495 2.051 0.414 0.742 0.889 0.444 CB 1.092 9 residues pruned to eliminate duplicates Z: 6 3.563 1.275 0.518 0.657 1.000 0.400 CB 0.712 Z: 6 5.034 1.587 1.069 0.494 0.600 0.200 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 5.273 1.348 0.693 0.538 1.000 0.333 O 0.908 7 residues pruned to eliminate duplicates Z: 6 5.040 1.409 1.010 0.663 1.000 0.600 O 0.684 4 residues pruned to eliminate duplicates Z: 8 3.603 1.341 0.388 0.500 0.857 0.286 CB 0.854 Z: 6 4.542 1.514 0.087 0.478 1.000 0.400 O 1.261 5 residues pruned to eliminate duplicates Z: 8 5.668 1.277 0.682 0.763 0.857 0.286 O 0.922 8 residues pruned to eliminate duplicates Z: 7 3.907 1.451 0.756 0.491 0.667 0.167 CB 0.948 7 residues pruned to eliminate duplicates Z: 8 6.971 1.697 0.456 0.555 0.857 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 6 4.896 1.611 0.534 0.433 0.800 0.800 CB 1.187 Z: 6 4.132 1.498 0.535 0.305 0.800 0.200 N 1.248 6 residues pruned to eliminate duplicates Z: 8 8.660 1.782 0.642 0.483 0.857 0.571 CB 1.328 14 residues pruned to eliminate duplicates Z: 9 9.058 1.788 0.604 0.342 1.000 0.375 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 3.830 1.584 0.178 0.365 0.875 0.375 N 0.959 7 residues pruned to eliminate duplicates Z: 6 5.010 1.706 0.150 0.732 0.800 0.800 N 1.158 Z: 7 8.798 1.803 0.220 0.771 1.000 0.833 N 1.285 13 residues pruned to eliminate duplicates Z: 11 5.424 1.542 0.457 0.445 0.900 0.400 CB 0.897 9 residues pruned to eliminate duplicates Z: 8 8.519 1.688 0.464 0.693 0.857 0.714 N 1.275 8 residues pruned to eliminate duplicates Z: 14 10.258 1.935 0.211 0.625 1.000 0.846 CB 1.079 14 residues pruned to eliminate duplicates Z: 6 3.864 1.879 -0.023 0.434 1.000 0.600 CB 1.008 6 residues pruned to eliminate duplicates Z: 14 8.370 1.871 0.301 0.598 0.923 0.769 CB 0.941 14 residues pruned to eliminate duplicates Z: 7 7.004 2.009 0.095 0.519 1.000 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 14 7.605 1.893 0.313 0.571 0.846 0.538 CB 0.936 14 residues pruned to eliminate duplicates Z: 13 9.818 1.991 0.309 0.530 0.917 0.667 CB 1.152 12 residues pruned to eliminate duplicates Z: 6 11.865 1.731 0.769 0.704 1.000 0.400 N 1.439 8 residues pruned to eliminate duplicates Z: 9 13.036 1.481 1.040 0.720 1.000 0.750 CB 1.250 6 residues pruned to eliminate duplicates Z: 9 13.743 1.600 0.756 0.743 1.000 0.625 N 1.390 9 residues pruned to eliminate duplicates Z: 7 6.869 1.455 0.593 0.733 1.000 0.667 CB 0.981 7 residues pruned to eliminate duplicates Z: 10 6.539 1.520 0.633 0.617 0.778 0.333 N 1.011 9 residues pruned to eliminate duplicates Z: 8 6.199 1.360 0.634 0.607 1.000 0.286 N 0.952 11 residues pruned to eliminate duplicates Z: 6 2.329 1.711 0.228 0.124 0.800 0.000 N 0.994 6 residues pruned to eliminate duplicates Z: 6 3.743 1.602 0.913 0.252 0.600 0.400 N 1.210 Z: 8 7.104 1.603 0.247 0.523 1.000 0.714 O 1.313 8 residues pruned to eliminate duplicates Z: 7 4.367 1.548 0.189 0.419 1.000 0.500 CB 1.054 5 residues pruned to eliminate duplicates Z: 6 3.015 1.648 0.362 0.639 0.800 0.200 CB 0.660 Z: 6 3.896 1.622 0.099 0.492 0.800 0.200 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 6.303 1.778 0.399 0.443 1.000 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 6.383 1.841 0.567 0.447 0.833 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 11 6.022 1.634 0.376 0.346 0.900 0.500 CB 1.112 11 residues pruned to eliminate duplicates Z: 9 10.124 1.819 0.713 0.527 0.875 0.500 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 5.806 1.394 0.769 0.482 1.000 0.800 O 1.073 Z: 8 9.118 1.715 0.726 0.556 0.857 0.714 CA 1.287 14 residues pruned to eliminate duplicates Z: 8 16.174 1.714 1.035 0.656 1.000 1.000 CB 1.516 8 residues pruned to eliminate duplicates Z: 9 12.718 1.652 0.910 0.639 1.000 0.500 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 10.272 1.790 0.706 0.524 0.857 0.429 CB 1.449 8 residues pruned to eliminate duplicates Z: 10 11.880 1.633 0.958 0.568 0.889 0.556 N 1.305 10 residues pruned to eliminate duplicates 6 1.783 1.214 0.296 0.317 0.800 0.600 CB 0.776 ? Z: 6 4.875 1.580 0.560 0.358 1.000 0.600 O 1.031 Z: 6 4.422 1.378 0.483 0.614 1.000 0.600 N 0.869 5 residues pruned to eliminate duplicates Z: 8 3.335 1.632 0.581 0.813 0.714 0.571 CB 0.521 Z: 9 7.269 1.566 0.611 0.787 1.000 1.000 CB 0.791 17 residues pruned to eliminate duplicates Z: 11 13.312 1.797 0.611 0.894 1.000 0.900 CB 1.043 17 residues pruned to eliminate duplicates Z: 12 14.855 1.765 0.630 0.905 1.000 0.909 CB 1.109 12 residues pruned to eliminate duplicates Z: 13 15.646 1.756 0.794 0.852 0.833 0.667 CB 1.272 13 residues pruned to eliminate duplicates Z: 9 14.445 1.902 0.593 0.918 1.000 1.000 CB 1.189 10 residues pruned to eliminate duplicates Z: 11 13.164 1.825 0.680 0.851 0.900 0.800 CB 1.116 11 residues pruned to eliminate duplicates Z: 12 8.464 1.756 0.683 0.621 0.727 0.364 CB 1.059 19 residues pruned to eliminate duplicates Z: 11 8.048 1.575 0.528 0.801 1.000 0.700 CB 0.812 11 residues pruned to eliminate duplicates Z: 10 4.170 1.551 0.608 0.637 0.778 0.333 CB 0.630 10 residues pruned to eliminate duplicates Z: 9 6.821 1.886 0.363 0.361 0.875 0.375 CB 1.245 Z: 6 7.121 2.011 0.443 0.340 1.000 0.800 CB 1.306 5 residues pruned to eliminate duplicates Z: 6 4.630 1.506 0.689 0.454 0.800 0.600 O 1.066 6 1.384 1.376 1.194 0.150 0.600 0.400 CB 0.526 ? Z: 9 6.770 1.404 0.801 0.393 0.875 0.375 CB 1.212 Z: 9 4.335 1.368 0.444 0.533 0.750 0.375 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 6.461 1.965 0.303 0.527 0.800 0.400 N 1.375 6 residues pruned to eliminate duplicates Z: 12 7.048 1.730 0.590 0.334 0.727 0.273 CB 1.273 7 residues pruned to eliminate duplicates Z: 6 5.282 1.888 0.330 0.592 0.600 0.400 CA 1.435 6 residues pruned to eliminate duplicates Z: 9 5.803 1.783 0.306 0.376 0.875 0.125 CB 1.150 9 residues pruned to eliminate duplicates Z: 13 5.395 1.748 0.316 0.336 0.833 0.417 CB 0.971 13 residues pruned to eliminate duplicates Z: 12 7.012 1.692 0.378 0.358 1.000 0.364 CB 1.056 12 residues pruned to eliminate duplicates 6 1.798 1.660 0.198 0.309 0.600 0.200 N 0.833 ? Z: 9 4.197 1.915 0.372 0.352 0.625 0.250 CB 1.061 9 residues pruned to eliminate duplicates Z: 7 5.090 1.647 0.589 0.273 0.833 0.333 N 1.232 7 residues pruned to eliminate duplicates Z: 8 4.623 1.522 0.508 0.494 0.714 0.286 N 1.073 7 residues pruned to eliminate duplicates Z: 7 4.450 1.310 0.682 0.570 0.833 0.500 N 0.925 7 residues pruned to eliminate duplicates Z: 7 4.738 1.745 0.280 0.638 1.000 0.333 CB 0.761 7 residues pruned to eliminate duplicates Z: 9 6.716 1.648 0.553 0.657 0.875 0.375 CB 0.916 8 residues pruned to eliminate duplicates Z: 8 4.625 1.591 0.592 0.574 0.714 0.143 CB 0.899 8 residues pruned to eliminate duplicates Z: 12 4.309 1.732 0.244 0.290 0.727 0.545 CB 1.050 12 residues pruned to eliminate duplicates Z: 9 7.438 1.690 0.512 0.536 0.875 0.375 CB 1.136 9 residues pruned to eliminate duplicates Z: 10 7.641 1.540 0.530 0.523 0.889 0.667 CB 1.188 10 residues pruned to eliminate duplicates Z: 13 7.752 1.631 0.426 0.647 0.917 0.750 CB 0.915 13 residues pruned to eliminate duplicates Z: 20 11.622 1.652 0.403 0.672 0.947 0.526 CB 1.036 20 residues pruned to eliminate duplicates Z: 10 9.537 1.647 0.269 0.885 1.000 0.889 CB 1.099 Z: 12 10.698 1.615 0.308 0.874 1.000 0.818 CB 1.111 22 residues pruned to eliminate duplicates Z: 13 6.136 1.583 0.449 0.380 0.833 0.500 N 1.053 13 residues pruned to eliminate duplicates Z: 9 6.415 1.671 0.318 0.440 1.000 0.375 CB 1.096 9 residues pruned to eliminate duplicates Z: 9 4.737 1.470 0.577 0.550 0.875 0.500 N 0.786 9 residues pruned to eliminate duplicates Z: 9 3.854 1.639 0.530 0.298 0.625 0.250 CB 1.090 6 residues pruned to eliminate duplicates Z: 8 5.219 1.447 0.749 0.491 1.000 0.571 CB 0.787 468 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 6 E: 7 F: 6 G: 6 H: 8 I: 6 J: 6 K: 6 L: 9 M: 6 N: 8 O: 7 P: 6 Q: 7 R: 7 S: 6 T: 16 U: 11 V: 7 W: 10 X: 6 Y: 9 Z: 7 Z: 18 Z: 14 Z: 10 Z: 7 Z: 8 Z: 6 Z: 11 Z: 7 Z: 11 Z: 8 Z: 8 Z: 8 Z: 19 Z: 14 Z: 10 Z: 9 Z: 6 Z: 10 Z: 10 Z: 12 Z: 9 Z: 11 Z: 11 Z: 8 Z: 22 Z: 8 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.452, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.682 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.689 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.693 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.701 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6362 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1175 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.544 1.990 0.284 0.318 0.800 0.600 CB 1.481 B: 6 7.690 2.163 0.130 0.495 0.800 0.200 CB 1.767 C: 6 9.676 2.124 0.300 0.706 0.800 0.800 O 1.625 D: 6 7.246 2.070 0.030 0.445 1.000 1.000 N 1.609 E: 9 5.123 1.721 0.421 0.408 0.625 0.375 N 1.304 6 residues pruned to eliminate duplicates F: 8 6.226 2.010 0.404 0.589 0.714 0.571 CB 1.072 G: 7 7.960 2.080 0.171 0.554 1.000 0.833 CB 1.265 6 residues pruned to eliminate duplicates H: 13 12.003 1.765 0.684 0.840 0.917 0.833 CB 0.948 I: 9 7.055 1.890 0.440 0.420 0.750 0.625 N 1.328 J: 6 2.314 1.724 -0.122 0.287 0.800 0.600 CB 1.086 K: 8 7.366 1.999 0.386 0.596 1.000 0.714 CB 0.917 8 residues pruned to eliminate duplicates L: 13 13.299 1.799 0.497 0.898 0.917 0.750 CB 1.112 13 residues pruned to eliminate duplicates M: 7 11.041 2.134 0.277 0.595 1.000 0.500 N 1.510 7 residues pruned to eliminate duplicates N: 7 2.466 1.672 0.356 0.350 0.500 0.500 CB 1.045 O: 8 5.233 1.997 0.136 0.564 0.714 0.571 CB 1.147 8 residues pruned to eliminate duplicates P: 6 6.089 1.941 0.646 0.413 0.800 0.600 CB 1.167 Q: 7 7.838 1.604 0.521 0.901 0.833 0.667 CB 1.124 R: 6 7.156 1.978 0.173 0.477 1.000 0.800 N 1.412 6 residues pruned to eliminate duplicates S: 10 8.696 1.713 0.153 0.741 1.000 0.444 N 1.182 T: 6 3.958 2.134 -0.139 0.434 0.800 0.600 CB 1.290 U: 6 6.041 1.738 0.429 0.664 0.800 0.600 N 1.169 V: 9 6.129 2.032 0.161 0.496 0.750 0.625 CB 1.230 W: 8 9.295 1.586 0.562 0.813 0.857 0.857 CB 1.260 7 residues pruned to eliminate duplicates X: 8 4.679 1.915 0.074 0.213 0.857 0.571 O 1.406 6 residues pruned to eliminate duplicates Y: 7 3.950 1.895 0.311 0.321 0.667 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 8 5.071 2.073 0.227 0.427 0.857 0.429 CB 0.949 Z: 7 5.432 1.566 0.341 0.644 0.833 0.500 CB 1.108 6 residues pruned to eliminate duplicates Z: 11 9.149 2.017 0.415 0.646 0.900 0.600 CB 0.983 9 residues pruned to eliminate duplicates Z: 9 6.674 1.765 0.579 0.451 0.750 0.500 CB 1.188 Z: 8 7.817 1.934 0.266 0.687 0.714 0.571 CB 1.423 6 residues pruned to eliminate duplicates Z: 6 5.328 1.645 -0.012 0.826 1.000 0.600 CB 1.106 Z: 11 8.183 1.763 0.163 0.650 1.000 0.700 CB 1.098 Z: 6 3.110 1.660 0.689 0.316 0.600 0.600 CB 1.013 Z: 12 13.006 1.910 0.541 0.581 1.000 0.636 CB 1.232 6 residues pruned to eliminate duplicates Z: 10 8.937 2.031 0.496 0.640 0.778 0.667 CB 1.105 12 residues pruned to eliminate duplicates Z: 7 3.423 1.898 0.068 0.404 0.667 0.500 CB 1.144 Z: 6 2.844 1.839 0.136 0.354 0.600 0.400 CB 1.188 Z: 7 4.893 1.662 0.327 0.523 0.833 0.667 CB 1.063 Z: 7 6.641 1.861 0.067 0.782 0.833 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 3.880 1.505 0.456 0.382 0.857 0.714 CB 0.885 Z: 8 4.838 1.739 0.331 0.433 0.571 0.429 CB 1.483 Z: 9 5.467 1.948 0.184 0.433 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 11 6.712 1.656 0.143 0.500 0.900 0.400 CB 1.246 Z: 11 14.301 1.730 0.682 0.906 1.000 0.900 CB 1.106 Z: 6 5.541 1.797 0.166 0.705 1.000 0.600 CB 0.982 Z: 6 2.217 1.371 0.499 0.518 0.800 0.400 O 0.593 Z: 11 9.378 1.819 0.310 0.478 0.900 0.400 CB 1.414 Z: 7 8.655 1.747 0.753 0.601 0.667 0.667 CA 1.572 Z: 12 11.294 1.812 0.510 0.542 0.818 0.364 N 1.460 13 residues pruned to eliminate duplicates Z: 6 3.293 2.019 0.253 0.242 0.600 0.200 N 1.307 Z: 8 6.912 1.454 0.754 0.716 0.857 0.571 N 0.983 8 residues pruned to eliminate duplicates Z: 9 6.868 1.674 0.305 0.461 0.875 0.500 N 1.323 7 residues pruned to eliminate duplicates Z: 10 5.622 1.480 0.485 0.568 0.778 0.444 CB 1.026 Z: 8 7.246 1.926 0.097 0.402 0.857 0.571 CB 1.677 Z: 6 5.866 1.605 0.300 0.785 1.000 0.800 CB 0.979 Z: 7 3.480 1.955 -0.095 0.421 0.833 0.667 CB 1.046 Z: 11 11.777 2.052 0.322 0.618 1.000 0.600 CB 1.228 11 residues pruned to eliminate duplicates Z: 6 2.319 1.714 0.007 0.347 0.800 0.400 CB 0.887 Z: 7 2.142 1.247 0.475 0.363 0.667 0.333 CB 0.826 Z: 8 7.488 1.740 0.407 0.468 0.857 0.429 N 1.393 9 residues pruned to eliminate duplicates Z: 8 5.804 1.771 0.357 0.434 1.000 0.571 CB 0.977 Z: 6 3.476 1.658 0.667 0.377 0.800 0.600 CB 0.802 Z: 6 6.639 1.507 1.048 0.646 0.800 0.600 N 1.050 Z: 8 5.116 1.880 0.451 0.377 0.857 0.429 CB 0.943 Z: 10 5.234 1.747 0.222 0.461 0.778 0.667 N 1.094 10 residues pruned to eliminate duplicates Z: 12 14.274 1.807 0.569 0.852 0.909 0.727 CB 1.235 11 residues pruned to eliminate duplicates Z: 6 5.653 1.616 0.288 0.723 0.800 0.600 N 1.242 Z: 7 4.401 1.774 0.222 0.409 0.667 0.667 O 1.368 Z: 7 3.489 1.483 0.462 0.482 0.667 0.333 N 1.004 Z: 7 5.465 1.701 0.332 0.460 0.833 0.667 CB 1.231 7 residues pruned to eliminate duplicates 6 1.707 1.424 0.251 0.376 0.600 0.600 CA 0.815 ? 7 1.600 1.530 0.442 0.267 0.667 0.333 N 0.579 ? Z: 9 4.170 1.755 0.159 0.369 0.625 0.250 CB 1.334 Z: 11 7.418 1.869 0.388 0.305 1.000 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 3.695 1.529 0.705 0.271 0.750 0.375 CB 0.867 9 1.754 1.332 0.136 0.323 0.500 0.500 CB 0.995 ? Z: 12 9.407 1.904 0.397 0.606 1.000 0.545 CB 0.964 12 residues pruned to eliminate duplicates 6 0.693 1.647 -0.185 0.581 1.000 0.600 CB 0.213 ? Z: 14 7.153 1.507 0.467 0.382 0.846 0.462 CB 1.202 Z: 6 3.423 1.977 0.088 0.298 0.800 0.600 CB 1.114 Z: 6 4.903 1.700 0.348 0.317 0.800 0.600 CB 1.464 Z: 8 5.626 1.822 -0.023 0.664 0.857 0.286 CB 1.198 Z: 9 4.016 1.846 0.373 0.311 0.750 0.250 CB 0.920 Z: 10 6.789 1.430 0.675 0.373 0.889 0.556 N 1.217 Z: 9 4.561 1.493 0.299 0.341 0.875 0.500 N 1.130 Z: 7 6.472 1.741 0.793 0.572 0.833 0.833 CB 0.948 Z: 8 3.999 1.683 0.368 0.322 0.571 0.429 N 1.397 Z: 6 4.467 1.447 0.403 0.305 1.000 0.400 CB 1.223 Z: 21 11.143 1.804 0.490 0.600 0.850 0.450 CB 0.992 9 residues pruned to eliminate duplicates Z: 6 3.225 1.623 0.193 0.351 1.000 0.600 CB 0.875 Z: 12 8.084 1.981 0.533 0.561 0.727 0.545 CB 1.040 12 residues pruned to eliminate duplicates Z: 8 6.058 1.960 0.286 0.390 0.857 0.714 CB 1.191 Z: 7 2.734 1.500 0.315 0.301 0.667 0.167 CB 1.059 Z: 11 2.611 1.692 0.311 0.227 0.800 0.500 CB 0.640 Z: 8 4.837 1.923 0.151 0.277 0.714 0.429 CB 1.489 7 residues pruned to eliminate duplicates Z: 6 4.391 1.407 0.251 0.628 1.000 0.800 N 0.989 Z: 6 4.494 1.688 0.153 0.630 0.800 0.400 CB 1.142 Z: 6 10.296 1.751 0.495 0.648 1.000 0.600 CA 1.532 6 1.817 1.260 0.492 0.378 0.600 0.400 O 0.820 ? Z: 6 4.169 1.958 -0.071 0.388 1.000 0.400 CB 1.154 5 residues pruned to eliminate duplicates Z: 7 3.845 1.782 0.399 0.481 0.667 0.500 CB 0.962 7 residues pruned to eliminate duplicates Z: 6 4.450 1.581 0.218 0.471 0.800 0.400 CB 1.329 Z: 8 6.651 1.346 0.236 0.853 1.000 0.571 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 4.323 1.401 0.122 0.386 1.000 0.571 O 1.174 Z: 8 4.910 1.418 0.885 0.315 0.857 0.571 O 0.994 Z: 7 3.883 1.518 0.856 0.342 0.667 0.333 CB 1.002 Z: 7 4.099 1.556 0.268 0.394 0.833 0.333 N 1.138 Z: 6 7.212 1.744 0.356 0.700 0.800 0.800 CB 1.421 8 residues pruned to eliminate duplicates Z: 9 6.517 1.538 0.670 0.415 0.875 0.375 CB 1.121 Z: 9 5.862 1.818 0.372 0.269 0.875 0.500 CB 1.235 Z: 8 3.144 1.601 0.497 0.367 0.714 0.571 CB 0.801 Z: 6 3.527 1.251 0.302 0.806 1.000 0.800 O 0.741 Z: 6 4.282 1.782 0.437 0.653 0.800 0.400 CB 0.811 Z: 10 4.393 1.600 0.571 0.400 0.667 0.444 CB 0.971 5 residues pruned to eliminate duplicates 10 1.883 1.509 0.383 0.346 0.667 0.222 CB 0.533 ? Z: 8 6.348 1.855 0.367 0.381 0.714 0.429 CB 1.503 8 residues pruned to eliminate duplicates Z: 11 3.793 1.617 0.520 0.255 0.600 0.300 CB 1.077 7 residues pruned to eliminate duplicates Z: 14 4.810 1.472 0.413 0.374 0.692 0.385 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 5.162 1.901 0.528 0.619 0.778 0.333 CB 0.680 10 residues pruned to eliminate duplicates 7 1.569 1.386 0.140 0.272 0.667 0.500 CB 0.788 ? Z: 8 3.692 1.262 0.633 0.428 0.857 0.429 CB 0.851 Z: 6 3.558 1.481 0.609 0.231 0.800 0.600 CB 1.142 6 residues pruned to eliminate duplicates Z: 9 4.007 1.526 0.102 0.361 0.750 0.500 N 1.305 9 residues pruned to eliminate duplicates Z: 7 2.314 1.456 0.565 0.356 0.500 0.333 N 0.969 8 1.948 1.623 0.091 0.473 0.714 0.429 CB 0.599 ? Z: 7 2.521 1.524 0.060 0.452 0.833 0.333 CB 0.803 Z: 9 2.410 1.712 0.180 0.186 0.625 0.250 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 3.122 1.477 0.108 0.412 0.833 0.500 CB 1.025 Z: 7 4.157 1.740 0.711 0.591 0.500 0.500 CB 1.045 Z: 12 11.519 1.774 0.499 0.867 0.909 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 6 3.321 1.462 -0.090 0.631 0.800 0.800 N 1.234 Z: 7 5.422 1.582 0.756 0.547 0.833 0.500 CB 0.913 Z: 7 6.822 1.657 0.735 0.514 0.833 0.500 CB 1.146 Z: 8 3.568 1.536 0.340 0.420 0.571 0.571 CB 1.246 8 residues pruned to eliminate duplicates Z: 6 2.499 1.395 0.572 0.461 0.800 0.400 CB 0.663 Z: 8 5.304 1.706 0.332 0.582 1.000 0.429 CB 0.815 Z: 6 4.474 1.488 0.244 0.442 1.000 1.000 O 1.147 Z: 7 4.980 1.498 0.325 0.422 1.000 0.500 CB 1.111 Z: 13 2.892 1.390 0.220 0.251 0.667 0.250 CB 0.983 Z: 7 3.104 1.314 0.572 0.346 0.833 0.500 O 0.870 Z: 6 3.417 1.536 -0.217 0.618 1.000 0.800 CB 1.138 Z: 9 6.126 1.776 0.199 0.404 0.875 0.625 N 1.285 6 residues pruned to eliminate duplicates Z: 8 2.902 1.435 0.537 0.265 0.714 0.429 O 0.910 Z: 7 4.271 1.515 0.502 0.448 0.833 0.333 CB 0.970 6 0.688 1.364 0.199 0.299 0.400 0.400 N 0.588 ? 9 1.804 1.373 0.131 0.151 0.750 0.375 CB 0.843 ? 6 1.983 1.322 0.411 0.298 0.800 0.600 CB 0.744 ? Z: 10 6.298 1.816 0.464 0.602 0.889 0.778 CB 0.806 6 1.611 1.426 0.307 0.299 0.600 0.400 CB 0.806 ? Z: 7 7.585 1.530 0.405 0.813 1.000 0.833 CB 1.098 7 residues pruned to eliminate duplicates Z: 9 4.086 1.362 0.790 0.388 0.750 0.500 CB 0.890 9 residues pruned to eliminate duplicates Z: 6 7.564 2.059 0.027 0.709 1.000 0.800 CB 1.323 5 residues pruned to eliminate duplicates Z: 13 3.025 1.365 0.386 0.303 0.750 0.417 CB 0.767 Z: 9 3.949 1.561 0.418 0.328 0.750 0.500 N 1.015 9 residues pruned to eliminate duplicates Z: 7 2.497 1.657 -0.065 0.524 0.667 0.667 CB 0.964 6 residues pruned to eliminate duplicates Z: 6 10.715 1.585 0.799 0.847 1.000 0.800 CB 1.248 6 residues pruned to eliminate duplicates Z: 8 8.717 2.096 0.453 0.660 0.857 0.714 CB 1.088 8 residues pruned to eliminate duplicates 6 1.800 1.364 0.083 0.237 0.800 0.200 CB 0.924 ? Z: 7 2.663 1.292 0.507 0.288 0.667 0.333 CB 1.063 Z: 7 4.056 1.508 0.061 0.787 1.000 0.667 CB 0.804 Z: 7 5.313 1.544 0.353 0.548 0.833 0.500 CA 1.189 Z: 9 7.012 1.862 0.232 0.558 1.000 0.625 CB 1.021 9 residues pruned to eliminate duplicates 6 1.502 1.162 0.571 0.452 0.600 0.600 CB 0.644 ? 7 1.857 1.567 0.322 0.243 0.500 0.333 CB 0.985 ? 9 1.893 1.356 0.481 0.292 0.625 0.625 CB 0.673 ? Z: 7 5.184 1.643 0.309 0.452 0.833 0.833 N 1.240 Z: 11 6.326 1.849 0.321 0.358 0.900 0.600 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 2.737 1.378 0.010 0.487 1.000 1.000 CB 0.892 Z: 7 4.213 1.732 0.796 0.418 0.833 0.500 CB 0.722 Z: 6 2.477 1.529 0.432 0.441 0.800 0.600 CB 0.672 Z: 12 4.667 1.518 0.461 0.323 0.727 0.455 CB 1.060 Z: 11 3.672 1.514 0.175 0.293 0.700 0.400 CB 1.177 Z: 7 4.778 1.379 0.833 0.677 0.833 0.667 CB 0.787 Z: 6 4.852 1.527 0.347 0.509 1.000 0.600 CB 1.045 Z: 6 4.307 1.556 0.785 0.339 0.800 0.400 N 1.033 Z: 10 3.486 1.526 0.208 0.331 0.667 0.556 CB 1.138 Z: 10 6.395 1.628 0.243 0.414 0.889 0.778 CB 1.296 Z: 11 5.665 1.585 0.841 0.348 0.600 0.600 O 1.207 11 residues pruned to eliminate duplicates Z: 9 2.427 1.583 0.427 0.319 0.625 0.375 CB 0.742 Z: 10 5.231 1.515 0.266 0.519 0.778 0.444 CB 1.147 Z: 6 4.129 1.295 0.905 0.419 0.800 0.400 N 1.018 Z: 6 5.550 1.382 0.805 0.445 1.000 0.800 N 1.053 Z: 13 9.366 1.816 0.408 0.604 1.000 0.750 CB 0.958 13 residues pruned to eliminate duplicates Z: 10 5.036 1.579 0.522 0.804 0.778 0.667 CB 0.689 9 residues pruned to eliminate duplicates Z: 6 2.211 1.204 0.553 0.555 0.800 0.600 CB 0.626 Z: 12 9.854 1.942 0.126 0.607 0.909 0.364 N 1.349 15 residues pruned to eliminate duplicates Z: 9 3.579 1.469 0.430 0.306 0.875 0.500 CB 0.854 7 1.858 1.465 0.313 0.388 0.667 0.500 CB 0.666 ? Z: 12 3.680 1.501 0.253 0.248 0.636 0.364 CB 1.239 Z: 16 5.305 1.745 0.438 0.216 0.733 0.467 CB 1.040 16 residues pruned to eliminate duplicates Z: 11 6.637 1.591 0.886 0.444 0.600 0.500 CB 1.235 11 residues pruned to eliminate duplicates Z: 6 3.517 1.690 0.677 0.281 0.600 0.200 CB 1.183 8 1.488 1.522 0.045 0.354 1.000 0.571 CB 0.414 ? Z: 7 4.630 1.446 0.378 0.707 0.833 0.667 N 0.943 Z: 8 8.277 1.874 0.392 0.469 0.857 0.571 CB 1.444 9 residues pruned to eliminate duplicates 7 1.576 1.279 0.053 0.371 0.667 0.333 CB 0.823 ? 6 1.823 1.414 0.808 0.502 0.600 0.400 CB 0.531 ? Z: 6 4.465 1.733 0.743 0.285 0.800 0.400 CB 1.052 Z: 10 2.732 1.269 0.479 0.227 0.778 0.333 CB 0.858 Z: 8 2.434 1.387 0.616 0.446 0.857 0.714 CB 0.506 Z: 6 2.113 0.985 1.150 0.776 1.000 0.800 N 0.350 Z: 12 7.710 1.339 0.940 0.362 1.000 0.273 CB 1.038 7 1.711 1.181 0.517 0.204 0.667 0.333 N 0.831 ? Z: 6 3.465 1.563 0.546 0.334 0.600 0.400 CA 1.281 Z: 7 3.872 1.533 0.022 0.620 0.833 0.500 O 1.081 Z: 8 3.518 1.581 0.361 0.414 0.857 0.714 CB 0.789 6 1.453 1.114 0.241 0.654 0.600 0.400 N 0.679 ? Z: 9 8.835 1.564 0.614 0.820 0.875 0.625 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 2.833 1.405 0.332 0.329 0.667 0.500 CB 1.118 Z: 6 2.134 1.423 -0.007 0.418 0.800 0.200 CB 0.920 6 1.365 1.440 0.081 0.339 0.600 0.400 CB 0.779 ? 7 1.165 1.450 0.189 0.083 0.500 0.500 CB 0.946 ? Z: 6 3.583 1.300 0.243 0.736 1.000 0.800 N 0.802 Z: 8 4.415 1.435 0.381 0.343 1.000 0.571 N 0.999 7 1.350 1.239 0.219 0.312 0.500 0.333 CB 0.899 ? Z: 6 2.559 1.307 0.393 0.295 0.800 0.600 N 0.988 Z: 6 4.097 1.868 0.336 0.623 1.000 0.800 CB 0.654 Z: 6 4.623 1.571 0.448 0.480 0.800 0.800 N 1.159 6 residues pruned to eliminate duplicates Z: 7 2.110 1.280 0.292 0.280 1.000 0.500 N 0.667 Z: 6 3.097 1.255 0.528 0.293 1.000 0.400 CB 0.910 Z: 6 2.448 1.411 -0.035 0.467 0.800 0.400 CA 1.039 Z: 6 2.109 1.131 0.473 0.470 0.800 0.400 CB 0.730 6 1.788 1.277 0.476 0.242 0.800 0.400 C 0.714 ? Z: 8 2.929 1.803 0.129 0.361 0.857 0.857 CB 0.737 8 residues pruned to eliminate duplicates Z: 7 4.313 1.461 0.574 0.258 0.833 0.333 N 1.211 Z: 7 2.425 1.319 0.019 0.405 1.000 0.333 CB 0.814 Z: 8 2.849 1.346 0.257 0.407 0.714 0.571 O 0.983 6 1.610 1.561 0.487 0.100 0.600 0.400 N 0.862 ? Z: 17 12.522 1.603 0.803 0.568 0.875 0.625 CB 1.159 23 residues pruned to eliminate duplicates Z: 6 3.704 1.378 0.236 0.664 1.000 0.400 N 0.836 Using tripeptides from previous cycle as seeds Z: 7 7.918 1.938 0.533 0.455 1.000 0.167 CB 1.139 Z: 6 10.643 2.009 0.235 0.778 1.000 0.600 CB 1.501 7 residues pruned to eliminate duplicates Z: 6 10.748 1.982 0.274 0.747 1.000 0.400 CB 1.527 6 residues pruned to eliminate duplicates Z: 6 3.797 1.728 0.030 0.463 1.000 0.400 CB 0.991 9 residues pruned to eliminate duplicates Z: 6 3.274 1.568 0.358 0.363 0.800 0.600 O 0.996 Z: 7 3.834 1.533 0.603 0.557 0.500 0.500 CB 1.205 7 residues pruned to eliminate duplicates Z: 8 6.040 1.797 0.389 0.422 0.857 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 14 5.197 1.738 0.275 0.141 0.846 0.538 CB 1.199 20 residues pruned to eliminate duplicates Z: 7 2.950 1.273 0.264 0.331 0.833 0.500 O 1.080 7 residues pruned to eliminate duplicates Z: 7 6.350 1.922 -0.032 0.620 0.833 0.333 CB 1.491 9 residues pruned to eliminate duplicates Z: 6 6.048 1.374 0.921 0.673 1.000 0.400 CA 0.874 Z: 6 6.733 1.440 0.979 0.449 1.000 0.400 N 1.114 6 residues pruned to eliminate duplicates Z: 6 4.663 1.565 1.258 0.170 0.800 0.200 O 1.101 6 residues pruned to eliminate duplicates Z: 6 2.312 1.568 0.244 0.245 0.800 0.200 CB 0.890 Z: 6 6.321 1.602 0.590 0.771 1.000 0.200 CB 0.873 6 residues pruned to eliminate duplicates Z: 7 4.991 1.803 0.305 0.520 0.833 0.500 CB 1.019 7 residues pruned to eliminate duplicates Z: 8 4.312 1.697 0.492 0.413 0.714 0.429 CB 0.987 8 residues pruned to eliminate duplicates Z: 9 6.103 1.505 0.489 0.531 0.750 0.500 N 1.245 9 residues pruned to eliminate duplicates Z: 12 8.206 1.979 0.544 0.298 0.727 0.364 CB 1.395 9 residues pruned to eliminate duplicates Z: 6 2.089 1.566 0.066 0.428 0.800 0.400 CB 0.753 3 residues pruned to eliminate duplicates Z: 7 3.096 1.221 0.305 0.447 1.000 0.833 N 0.837 5 residues pruned to eliminate duplicates Z: 7 6.227 1.560 0.270 0.442 1.000 0.500 CA 1.362 6 residues pruned to eliminate duplicates Z: 7 5.739 1.611 0.464 0.380 1.000 0.667 CB 1.130 7 residues pruned to eliminate duplicates Z: 8 6.890 1.959 0.187 0.233 1.000 0.143 CB 1.528 8 residues pruned to eliminate duplicates Z: 9 6.186 2.068 0.376 0.178 0.625 0.250 CB 1.814 9 residues pruned to eliminate duplicates Z: 10 5.446 1.865 0.389 0.207 0.778 0.333 CB 1.275 10 residues pruned to eliminate duplicates Z: 12 7.401 1.710 0.435 0.314 0.818 0.182 CB 1.364 11 residues pruned to eliminate duplicates Z: 7 3.482 1.421 0.446 0.381 0.833 0.667 N 0.943 9 residues pruned to eliminate duplicates Z: 6 5.085 1.759 -0.059 0.668 1.000 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 7 4.588 1.538 0.349 0.621 0.833 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 8 6.810 1.542 0.744 0.508 0.857 0.429 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 6.772 1.214 1.112 0.660 1.000 0.500 N 0.805 Z: 6 3.481 1.344 0.627 0.464 1.000 1.000 CA 0.739 6 residues pruned to eliminate duplicates Z: 12 8.436 1.955 0.333 0.368 0.909 0.636 CB 1.237 7 residues pruned to eliminate duplicates Z: 6 4.858 1.557 0.057 0.741 1.000 1.000 CA 1.064 5 residues pruned to eliminate duplicates Z: 6 2.488 1.642 -0.081 0.272 0.800 0.200 O 1.193 6 residues pruned to eliminate duplicates Z: 17 9.403 1.752 0.321 0.559 0.750 0.562 N 1.279 15 residues pruned to eliminate duplicates Z: 9 5.567 1.472 0.332 0.716 0.875 0.625 O 0.944 Z: 9 3.631 1.436 0.211 0.377 0.875 0.375 N 0.962 9 residues pruned to eliminate duplicates Z: 8 5.044 2.001 0.026 0.340 0.857 0.857 N 1.289 13 residues pruned to eliminate duplicates 6 1.308 1.045 0.516 0.253 0.800 0.400 O 0.613 ? Z: 6 5.279 1.761 0.663 0.588 0.800 0.400 CB 0.926 Z: 6 3.488 1.758 -0.286 0.607 1.000 0.400 O 1.122 Z: 9 5.854 1.512 0.514 0.650 0.750 0.625 CB 1.049 10 residues pruned to eliminate duplicates Z: 8 9.548 1.642 0.427 0.869 0.857 0.571 CB 1.313 8 residues pruned to eliminate duplicates Z: 8 6.838 1.741 0.422 0.591 0.714 0.571 N 1.340 8 residues pruned to eliminate duplicates Z: 16 6.365 1.605 0.354 0.564 0.600 0.267 N 1.184 13 residues pruned to eliminate duplicates Z: 12 12.530 1.698 0.477 0.852 0.909 0.727 CB 1.225 7 residues pruned to eliminate duplicates Z: 12 10.737 1.737 0.309 0.795 0.909 0.818 CB 1.209 12 residues pruned to eliminate duplicates Z: 6 7.090 1.726 1.003 0.474 0.800 0.600 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 7.910 1.665 0.356 0.797 1.000 0.600 CB 1.208 5 residues pruned to eliminate duplicates Z: 7 6.184 1.813 0.319 0.400 1.000 0.667 N 1.174 7 residues pruned to eliminate duplicates Z: 8 7.005 2.112 0.282 0.435 0.857 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 8 10.004 2.122 0.467 0.302 1.000 0.714 CB 1.515 8 residues pruned to eliminate duplicates Z: 9 6.565 2.013 0.463 0.247 0.750 0.500 CB 1.407 Z: 6 4.382 1.743 0.460 0.308 1.000 0.600 CA 0.953 6 residues pruned to eliminate duplicates Z: 10 11.092 2.110 0.513 0.553 0.889 0.556 CB 1.237 10 residues pruned to eliminate duplicates Z: 11 9.602 2.017 0.411 0.616 0.800 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 10 14.966 2.102 0.527 0.794 0.889 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 7 8.487 1.572 0.717 0.578 1.000 0.333 N 1.190 7 residues pruned to eliminate duplicates Z: 7 4.901 1.656 0.401 0.508 0.667 0.333 O 1.283 7 residues pruned to eliminate duplicates Z: 8 4.785 1.726 0.487 0.340 0.571 0.429 CB 1.467 8 residues pruned to eliminate duplicates Z: 7 3.686 1.618 0.495 0.359 0.833 0.333 CB 0.869 6 residues pruned to eliminate duplicates Z: 6 7.237 1.945 0.271 0.325 1.000 0.400 O 1.586 Z: 6 4.697 1.641 0.161 0.427 1.000 0.400 N 1.189 6 residues pruned to eliminate duplicates 6 0.164 1.228 0.521 0.285 0.800 0.600 CB 0.063 ? Z: 6 2.777 1.438 0.231 0.422 0.800 0.400 CB 0.952 Z: 8 3.914 1.801 0.083 0.511 0.714 0.429 N 1.050 8 residues pruned to eliminate duplicates Z: 7 2.855 1.862 -0.201 0.499 0.833 0.333 CB 0.941 7 residues pruned to eliminate duplicates Z: 13 6.528 1.771 0.211 0.533 0.750 0.333 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 4.542 1.485 0.391 0.672 0.875 0.500 N 0.758 9 residues pruned to eliminate duplicates Z: 12 3.546 1.806 -0.139 0.447 0.818 0.545 CB 0.887 12 residues pruned to eliminate duplicates Z: 8 6.895 1.915 0.038 0.604 1.000 0.429 CB 1.188 8 residues pruned to eliminate duplicates Z: 9 3.654 1.748 0.100 0.488 0.625 0.625 N 1.088 9 residues pruned to eliminate duplicates Z: 13 6.253 1.689 0.005 0.579 0.833 0.333 CB 1.183 13 residues pruned to eliminate duplicates Z: 15 5.352 1.522 0.304 0.434 0.786 0.357 CB 0.982 15 residues pruned to eliminate duplicates Z: 13 8.477 1.698 0.414 0.558 0.833 0.417 N 1.155 12 residues pruned to eliminate duplicates Z: 7 5.780 1.663 -0.094 0.714 1.000 0.667 N 1.289 7 residues pruned to eliminate duplicates Z: 13 11.263 1.921 0.315 0.631 0.917 0.833 CB 1.242 13 residues pruned to eliminate duplicates Z: 12 14.859 1.972 0.504 0.709 1.000 0.818 CB 1.249 12 residues pruned to eliminate duplicates Z: 8 8.275 1.754 0.753 0.304 1.000 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 12 9.862 1.995 0.406 0.520 0.909 0.455 CB 1.143 12 residues pruned to eliminate duplicates Z: 13 11.447 1.947 0.463 0.602 0.917 0.583 CB 1.148 13 residues pruned to eliminate duplicates Z: 12 9.158 1.932 0.439 0.558 0.909 0.364 CB 1.032 12 residues pruned to eliminate duplicates Z: 12 11.478 1.956 0.441 0.561 0.909 0.545 CB 1.274 12 residues pruned to eliminate duplicates Z: 13 11.455 1.900 0.536 0.634 0.917 0.667 CB 1.090 13 residues pruned to eliminate duplicates Z: 12 12.560 1.943 0.569 0.604 1.000 0.727 CB 1.125 12 residues pruned to eliminate duplicates Z: 11 8.780 1.808 0.700 0.530 0.800 0.500 CB 1.096 11 residues pruned to eliminate duplicates Z: 12 11.976 1.980 0.355 0.655 1.000 0.636 CB 1.165 12 residues pruned to eliminate duplicates Z: 7 5.093 1.529 0.561 0.577 0.833 0.333 N 0.971 5 residues pruned to eliminate duplicates Z: 9 11.914 1.699 0.640 0.743 0.875 0.750 N 1.390 13 residues pruned to eliminate duplicates Z: 10 12.589 1.531 0.830 0.761 1.000 0.444 N 1.188 11 residues pruned to eliminate duplicates Z: 8 11.432 1.587 0.801 0.835 0.857 0.714 N 1.321 8 residues pruned to eliminate duplicates Z: 8 17.274 1.843 1.187 0.682 1.000 0.571 N 1.371 9 residues pruned to eliminate duplicates Z: 9 7.807 1.586 0.679 0.689 1.000 0.625 CB 0.872 8 residues pruned to eliminate duplicates Z: 7 8.698 1.833 0.631 0.434 0.833 0.333 CB 1.525 7 residues pruned to eliminate duplicates Z: 12 5.720 1.856 0.270 0.251 0.909 0.545 CB 1.071 12 residues pruned to eliminate duplicates Z: 10 4.955 1.892 0.078 0.315 0.889 0.556 CB 1.117 11 residues pruned to eliminate duplicates Z: 7 4.207 1.676 0.412 0.402 1.000 0.500 CB 0.805 7 residues pruned to eliminate duplicates Z: 8 6.310 2.012 0.213 0.433 1.000 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 10 6.418 1.902 0.289 0.299 1.000 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 7 2.485 1.609 -0.035 0.470 0.833 0.333 CB 0.809 6 residues pruned to eliminate duplicates Z: 6 4.629 1.645 0.421 0.359 0.800 0.600 N 1.287 Z: 6 6.271 1.488 0.991 0.479 1.000 0.600 N 0.967 Z: 6 5.108 1.555 0.391 0.436 1.000 0.800 O 1.128 6 residues pruned to eliminate duplicates Z: 12 10.683 1.679 0.598 0.505 0.909 0.545 N 1.314 10 residues pruned to eliminate duplicates Z: 8 8.499 1.691 0.667 0.552 1.000 0.714 N 1.084 Z: 7 7.858 1.518 0.930 0.668 1.000 0.667 N 0.937 Z: 7 9.297 1.611 0.703 0.710 1.000 0.833 CA 1.143 Z: 7 8.314 1.657 0.796 0.721 0.833 0.667 CA 1.122 7 residues pruned to eliminate duplicates Z: 11 16.574 1.982 0.768 0.867 0.800 0.700 CB 1.367 12 residues pruned to eliminate duplicates Z: 11 15.518 1.950 0.490 0.891 0.900 0.800 CB 1.349 11 residues pruned to eliminate duplicates Z: 11 12.851 1.947 0.316 0.861 0.900 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 11.928 1.785 0.449 0.711 0.923 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 12 17.541 1.920 0.673 0.812 1.000 0.909 CB 1.254 12 residues pruned to eliminate duplicates Z: 13 12.997 1.853 0.560 0.828 0.917 0.750 CB 1.067 13 residues pruned to eliminate duplicates Z: 11 7.095 1.788 0.929 0.640 0.700 0.600 CB 0.816 11 residues pruned to eliminate duplicates Z: 11 10.669 1.877 0.890 0.628 0.800 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 13.249 1.921 0.760 0.717 0.889 0.556 CB 1.207 10 residues pruned to eliminate duplicates Z: 13 13.264 1.778 0.855 0.747 0.833 0.583 CB 1.118 13 residues pruned to eliminate duplicates Z: 8 3.229 1.640 0.033 0.266 1.000 0.429 CB 0.940 Z: 6 2.247 2.014 -0.086 0.400 1.000 0.600 CB 0.607 Z: 8 5.305 1.481 0.554 0.417 1.000 0.714 CB 0.950 8 residues pruned to eliminate duplicates Z: 6 4.054 1.874 0.457 0.516 0.600 0.000 CB 1.089 Z: 7 5.482 1.808 0.410 0.555 0.667 0.333 CB 1.248 13 residues pruned to eliminate duplicates Z: 9 5.895 1.786 0.374 0.350 0.750 0.500 CB 1.333 7 residues pruned to eliminate duplicates 6 1.121 1.440 0.228 0.234 0.800 0.400 CB 0.483 ? 6 1.827 1.540 0.445 0.482 1.000 0.600 N 0.374 ? Z: 7 4.304 1.592 0.705 0.446 0.833 0.667 N 0.821 Z: 6 5.268 1.763 0.704 0.379 0.600 0.200 O 1.488 Z: 11 9.546 1.660 0.532 0.696 1.000 0.400 CB 0.993 11 residues pruned to eliminate duplicates Z: 12 8.034 1.745 0.164 0.608 0.909 0.545 CB 1.184 Z: 12 9.880 1.762 0.400 0.827 1.000 0.636 CB 0.910 12 residues pruned to eliminate duplicates Z: 18 12.159 1.795 0.408 0.544 0.941 0.529 CB 1.188 23 residues pruned to eliminate duplicates Z: 11 8.251 1.712 0.431 0.820 0.800 0.700 CB 1.008 11 residues pruned to eliminate duplicates Z: 18 9.549 1.810 0.333 0.580 0.882 0.471 CB 1.007 18 residues pruned to eliminate duplicates Z: 17 10.435 1.818 0.336 0.730 0.875 0.625 CB 0.998 16 residues pruned to eliminate duplicates Z: 12 17.168 1.799 0.692 0.866 1.000 0.727 CB 1.245 12 residues pruned to eliminate duplicates Z: 13 19.296 1.750 0.800 0.866 1.000 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 22 15.294 1.802 0.594 0.741 0.952 0.619 CB 0.983 20 residues pruned to eliminate duplicates Z: 14 15.120 1.659 0.678 0.809 0.923 0.923 N 1.247 14 residues pruned to eliminate duplicates Z: 18 14.341 1.739 0.495 0.683 1.000 0.588 CB 1.131 18 residues pruned to eliminate duplicates Z: 6 5.802 2.035 -0.018 0.418 1.000 0.600 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 3.796 1.855 0.154 0.362 1.000 0.400 CB 0.920 6 residues pruned to eliminate duplicates Z: 8 6.149 1.742 0.479 0.451 1.000 0.714 CB 0.949 8 residues pruned to eliminate duplicates Z: 13 5.523 1.652 0.327 0.286 0.917 0.500 N 1.010 11 residues pruned to eliminate duplicates 405 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 9 F: 14 G: 6 H: 7 I: 7 J: 6 K: 8 L: 7 M: 7 N: 6 O: 8 P: 7 Q: 6 R: 7 S: 6 T: 6 U: 8 V: 15 W: 11 X: 6 Y: 6 Z: 13 Z: 16 Z: 10 Z: 6 Z: 6 Z: 16 Z: 21 Z: 8 Z: 16 Z: 12 Z: 10 Z: 6 Z: 6 Z: 8 Z: 13 Z: 9 Z: 6 Z: 33 CC for partial structure against native data = 9.99 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.469, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.598, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.603, Connect. = 0.674 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.682 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.689 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.694 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.698 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.700 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.703 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6393 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.901 2.043 0.108 0.399 0.833 0.750 CB 1.344 B: 25 10.753 2.030 0.314 0.335 0.792 0.458 CB 1.244 12 residues pruned to eliminate duplicates C: 7 4.120 1.826 0.172 0.482 0.833 0.500 CB 0.961 D: 9 10.852 1.932 0.192 0.553 1.000 0.500 CB 1.581 E: 11 10.389 2.096 0.309 0.417 0.800 0.800 N 1.633 F: 19 10.006 1.888 0.336 0.324 0.778 0.611 CB 1.460 11 residues pruned to eliminate duplicates G: 9 9.407 2.089 0.352 0.648 0.750 0.625 CB 1.367 H: 8 13.123 2.091 0.504 0.726 1.000 0.571 CB 1.286 9 residues pruned to eliminate duplicates I: 10 4.819 1.879 0.018 0.378 0.889 0.444 CB 1.076 J: 6 3.654 1.972 0.033 0.269 0.800 0.800 CB 1.305 K: 9 11.643 2.089 0.151 0.756 1.000 0.500 CB 1.364 L: 8 5.622 1.686 -0.014 0.734 1.000 0.714 CB 1.036 M: 10 4.654 1.740 0.184 0.369 0.778 0.333 CB 1.114 10 residues pruned to eliminate duplicates N: 6 11.770 1.983 0.419 0.753 1.000 0.800 N 1.494 O: 6 9.619 2.102 0.478 0.626 0.800 0.600 CB 1.538 P: 7 3.375 1.909 0.116 0.722 0.833 0.833 CB 0.635 7 residues pruned to eliminate duplicates Q: 12 12.709 2.166 0.290 0.558 1.000 0.636 CB 1.297 R: 6 9.347 1.945 0.631 0.790 1.000 1.000 CA 1.022 S: 20 11.804 1.933 0.644 0.437 0.737 0.368 CB 1.234 9 residues pruned to eliminate duplicates T: 8 8.979 1.764 0.750 0.648 0.714 0.571 CB 1.341 U: 7 9.098 2.133 0.004 0.752 1.000 0.833 CB 1.385 7 residues pruned to eliminate duplicates V: 13 7.277 1.970 0.473 0.578 0.583 0.500 CB 1.151 13 residues pruned to eliminate duplicates W: 9 8.268 1.779 0.457 0.485 1.000 0.500 N 1.145 10 residues pruned to eliminate duplicates X: 7 5.597 1.860 0.284 0.392 0.833 0.500 CB 1.286 7 residues pruned to eliminate duplicates Y: 7 7.621 1.689 0.850 0.403 0.833 0.500 O 1.323 Z: 7 9.270 1.758 0.587 0.660 1.000 0.667 CB 1.169 Z: 7 5.465 1.874 0.615 0.379 0.667 0.500 CB 1.258 Z: 9 13.746 2.291 0.237 0.773 1.000 0.500 CB 1.347 9 residues pruned to eliminate duplicates Z: 16 8.951 1.801 0.429 0.308 0.733 0.533 CB 1.515 16 residues pruned to eliminate duplicates Z: 13 9.840 2.103 0.314 0.375 0.833 0.667 CB 1.410 13 residues pruned to eliminate duplicates Z: 6 6.498 1.840 0.764 0.523 1.000 0.600 CB 0.876 Z: 8 6.117 1.631 0.518 0.366 0.857 0.286 O 1.258 Z: 6 8.729 2.096 0.222 0.764 1.000 0.400 CB 1.206 Z: 8 5.815 1.975 0.199 0.540 0.857 0.857 N 1.042 8 residues pruned to eliminate duplicates Z: 7 4.613 1.729 0.794 0.521 0.667 0.500 CB 0.892 Z: 7 4.841 1.591 0.076 0.803 1.000 0.500 CB 0.886 Z: 13 13.991 2.015 0.540 0.444 0.833 0.667 N 1.654 13 residues pruned to eliminate duplicates Z: 9 11.690 2.224 0.093 0.672 0.875 0.875 CB 1.659 9 residues pruned to eliminate duplicates Z: 6 2.093 1.787 0.508 0.294 0.400 0.400 CB 1.095 Z: 7 2.322 1.588 0.242 0.247 0.667 0.500 CB 0.965 Z: 7 4.957 1.754 0.551 0.619 0.667 0.333 N 0.997 Z: 6 9.056 1.753 0.450 0.762 1.000 0.600 O 1.262 Z: 14 13.231 1.998 0.581 0.575 0.923 0.538 CB 1.171 12 residues pruned to eliminate duplicates Z: 7 9.004 1.748 0.352 0.847 1.000 0.667 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 2.240 1.852 -0.049 0.312 0.800 0.600 CB 0.875 Z: 9 9.943 1.672 0.784 0.602 0.875 0.625 CB 1.222 6 residues pruned to eliminate duplicates Z: 9 7.956 2.001 0.201 0.704 1.000 0.500 CB 0.972 8 residues pruned to eliminate duplicates Z: 7 3.616 1.644 0.863 0.274 0.500 0.500 N 1.244 Z: 7 5.253 1.773 0.084 0.609 0.667 0.667 CB 1.508 7 residues pruned to eliminate duplicates Z: 8 7.648 1.905 0.438 0.407 0.714 0.571 N 1.630 Z: 8 8.761 2.204 0.278 0.428 0.857 0.571 CB 1.477 Z: 9 13.596 1.770 0.643 0.767 1.000 0.875 CB 1.304 Z: 7 3.448 1.474 0.646 0.397 0.667 0.500 CA 0.970 Z: 6 5.016 1.697 0.219 0.632 0.800 0.800 CB 1.198 Z: 9 6.905 1.727 0.338 0.531 1.000 0.500 N 1.025 Z: 6 7.939 1.799 0.369 0.635 0.800 0.800 CB 1.589 Z: 9 2.710 1.528 0.603 0.871 1.000 0.750 CB 0.285 9 residues pruned to eliminate duplicates Z: 7 5.918 1.792 0.737 0.408 0.833 0.333 N 1.026 Z: 6 3.889 1.718 0.040 0.562 1.000 0.600 CB 0.917 5 residues pruned to eliminate duplicates Z: 6 7.802 1.816 0.290 0.617 1.000 0.800 N 1.334 7 residues pruned to eliminate duplicates Z: 6 8.358 1.854 0.216 0.577 1.000 0.800 N 1.539 Z: 6 7.602 1.759 0.528 0.625 0.800 0.600 N 1.406 Z: 8 6.682 1.616 0.751 0.530 0.857 0.571 CB 1.011 Z: 9 3.962 1.864 0.556 0.234 0.625 0.375 CB 1.052 Z: 7 3.255 1.692 0.254 0.372 0.667 0.500 N 1.078 Z: 11 12.409 2.293 0.403 0.560 0.900 0.600 CB 1.279 11 residues pruned to eliminate duplicates Z: 13 7.654 1.854 0.329 0.569 0.833 0.500 CB 1.007 8 residues pruned to eliminate duplicates Z: 9 6.693 2.094 -0.036 0.401 0.875 0.750 CB 1.486 9 residues pruned to eliminate duplicates Z: 10 4.945 1.852 0.219 0.525 0.778 0.556 CB 0.916 Z: 7 4.355 1.660 0.031 0.432 0.833 0.667 O 1.338 7 residues pruned to eliminate duplicates Z: 6 3.735 1.836 0.949 0.469 0.600 0.400 CB 0.804 Z: 6 5.840 1.702 0.340 0.587 0.800 0.800 CB 1.317 7 residues pruned to eliminate duplicates Z: 6 2.419 1.727 0.222 0.477 0.600 0.600 CB 0.874 Z: 9 7.737 1.789 0.564 0.542 0.875 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 9 4.597 1.557 0.325 0.377 0.750 0.375 O 1.199 Z: 8 9.612 1.875 0.356 0.799 1.000 0.714 CB 1.100 8 residues pruned to eliminate duplicates Z: 9 7.426 1.835 0.599 0.548 0.875 0.750 CB 0.976 Z: 9 7.056 1.713 0.476 0.426 0.875 0.375 CB 1.217 Z: 9 9.234 1.958 0.419 0.478 0.875 0.625 CB 1.374 6 residues pruned to eliminate duplicates Z: 7 7.422 1.671 0.525 0.814 0.833 0.500 CB 1.087 Z: 9 3.389 1.477 0.546 0.293 1.000 0.375 CB 0.662 Z: 6 2.470 1.598 -0.066 0.299 0.800 0.600 CB 1.157 Z: 9 3.619 1.417 0.348 0.360 0.750 0.375 CB 1.039 Z: 11 11.108 1.832 0.274 0.437 1.000 0.900 N 1.606 6 residues pruned to eliminate duplicates Z: 8 5.655 1.514 0.368 0.752 0.857 0.714 CB 0.962 Z: 7 4.343 1.744 0.213 0.769 1.000 0.833 CB 0.661 Z: 6 8.530 1.648 0.568 0.632 1.000 0.800 CA 1.304 Z: 18 8.403 1.832 0.299 0.439 0.765 0.647 CB 1.193 14 residues pruned to eliminate duplicates Z: 11 6.749 1.799 0.272 0.396 0.800 0.600 N 1.301 Z: 14 8.509 1.835 0.460 0.540 0.846 0.615 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 6.678 1.473 0.347 0.828 1.000 0.857 N 0.958 Z: 6 4.228 1.810 -0.002 0.545 0.800 0.600 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 2.865 1.634 0.194 0.514 1.000 0.600 CB 0.648 4 residues pruned to eliminate duplicates Z: 12 13.273 1.924 0.248 0.857 0.909 0.727 CB 1.351 6 residues pruned to eliminate duplicates Z: 6 2.572 1.949 -0.279 0.380 0.800 0.600 CB 1.163 Z: 9 2.803 1.630 0.495 0.197 0.625 0.500 CB 0.933 Z: 6 4.894 1.510 0.988 0.434 0.800 0.400 CA 0.976 Z: 7 4.164 1.281 0.528 0.603 0.833 0.667 N 0.945 Z: 7 5.303 1.684 0.664 0.513 0.667 0.167 N 1.144 7 residues pruned to eliminate duplicates 6 1.368 1.274 0.236 0.463 0.800 0.600 CB 0.504 ? Z: 6 4.884 1.510 0.414 0.690 1.000 0.600 O 0.859 Z: 7 3.316 1.650 0.655 0.378 0.667 0.500 N 0.848 Z: 6 2.973 1.638 0.476 0.299 0.600 0.600 N 1.147 Z: 13 6.911 1.790 0.069 0.329 0.917 0.500 CB 1.373 12 residues pruned to eliminate duplicates Z: 8 5.372 1.719 0.158 0.532 0.857 0.571 CA 1.152 8 1.316 1.387 0.159 0.210 0.571 0.429 O 0.763 ? Z: 14 5.519 1.446 0.508 0.417 0.846 0.231 O 0.904 15 residues pruned to eliminate duplicates Z: 7 2.516 1.559 0.492 0.334 0.667 0.333 CB 0.794 Z: 6 2.471 1.309 0.634 0.418 0.600 0.400 N 0.938 Z: 6 2.861 1.348 -0.018 0.650 0.800 0.600 N 1.051 Z: 7 3.729 2.047 -0.310 0.509 0.833 0.500 CB 1.283 Z: 6 5.173 1.483 0.450 0.592 1.000 0.600 N 0.986 Z: 6 3.182 1.429 0.680 0.432 1.000 0.800 CB 0.636 Z: 6 5.690 1.375 0.709 0.529 1.000 0.600 N 1.052 Z: 6 9.922 2.033 0.427 0.563 1.000 0.800 CB 1.438 7 residues pruned to eliminate duplicates Z: 10 2.395 1.603 0.322 0.296 0.667 0.333 CB 0.709 Z: 6 2.232 1.857 0.541 0.100 0.400 0.400 N 1.453 Z: 7 8.043 1.714 0.528 0.596 0.833 0.667 CA 1.372 Z: 6 9.684 1.873 0.811 0.474 0.800 0.800 CA 1.638 Z: 10 5.887 1.770 0.479 0.550 1.000 0.556 CB 0.714 8 residues pruned to eliminate duplicates Z: 8 7.323 2.080 0.107 0.556 0.857 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 12 12.381 2.068 0.630 0.432 0.818 0.636 CB 1.452 12 residues pruned to eliminate duplicates Z: 7 6.741 1.637 0.616 0.343 1.000 0.667 CB 1.235 7 residues pruned to eliminate duplicates Z: 11 8.768 1.652 0.642 0.584 0.900 0.700 CB 1.048 8 residues pruned to eliminate duplicates Z: 14 9.340 1.953 0.515 0.554 0.769 0.385 CB 1.080 14 residues pruned to eliminate duplicates Z: 6 2.575 1.522 -0.147 0.494 0.800 0.400 CB 1.115 Z: 6 2.571 1.720 0.002 0.342 0.800 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 6.982 1.981 0.079 0.579 1.000 0.800 CB 1.354 6 residues pruned to eliminate duplicates Z: 13 10.363 2.057 0.414 0.478 0.750 0.500 CB 1.402 13 residues pruned to eliminate duplicates Z: 14 7.910 1.622 0.362 0.441 0.923 0.615 CB 1.144 14 residues pruned to eliminate duplicates Z: 7 5.236 1.520 0.116 0.468 1.000 0.833 N 1.303 Z: 7 3.531 1.348 0.265 0.694 1.000 1.000 N 0.707 Z: 7 5.303 1.536 0.384 0.839 0.833 0.833 CB 0.912 Z: 6 4.547 1.296 0.874 0.691 0.800 0.600 N 0.878 Z: 8 3.946 1.824 0.227 0.401 0.714 0.286 CB 1.035 7 residues pruned to eliminate duplicates Z: 7 4.116 1.678 0.180 0.667 0.833 0.500 CB 0.872 7 residues pruned to eliminate duplicates Z: 14 9.107 2.024 0.319 0.426 0.769 0.615 CB 1.328 14 residues pruned to eliminate duplicates Z: 6 3.913 1.429 0.252 0.642 1.000 0.400 CB 0.856 Z: 7 2.239 1.432 0.754 0.378 0.500 0.500 CB 0.829 6 1.844 1.740 -0.034 0.149 0.800 0.400 N 0.945 ? Z: 6 2.409 1.270 0.099 0.498 1.000 0.800 CB 0.774 Z: 10 3.601 1.605 0.295 0.395 0.778 0.556 CB 0.830 10 residues pruned to eliminate duplicates Z: 7 2.263 1.692 0.164 0.273 0.500 0.333 N 1.214 6 1.937 1.289 0.080 0.232 1.000 0.600 O 0.850 ? Z: 6 2.164 1.309 0.335 0.358 0.800 0.600 CB 0.808 Z: 9 2.689 1.457 0.199 0.442 0.750 0.500 CB 0.770 Z: 10 2.879 1.583 0.178 0.404 0.556 0.444 CB 1.026 9 residues pruned to eliminate duplicates Z: 6 3.487 1.237 0.513 0.748 1.000 0.600 O 0.668 Z: 8 3.146 1.394 0.268 0.544 0.857 0.429 N 0.752 Z: 6 3.810 1.558 0.150 0.417 0.800 0.600 O 1.296 7 1.750 1.203 0.126 0.353 0.833 0.333 N 0.742 ? Z: 8 3.294 1.361 0.603 0.214 0.714 0.429 O 1.118 Z: 12 8.374 2.129 0.095 0.544 1.000 0.727 CB 1.037 12 residues pruned to eliminate duplicates Z: 6 4.489 1.185 0.862 0.697 1.000 0.800 CB 0.760 Z: 7 4.653 1.387 0.452 0.425 0.833 0.333 O 1.224 Z: 6 4.297 1.332 0.906 0.300 1.000 0.400 N 0.946 Z: 6 6.539 1.454 0.435 0.723 1.000 0.800 N 1.146 6 residues pruned to eliminate duplicates Z: 10 5.251 1.889 -0.004 0.503 0.778 0.556 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 3.386 1.611 0.324 0.353 1.000 0.800 CB 0.832 Z: 10 3.048 1.439 0.502 0.206 0.556 0.444 CB 1.198 Z: 10 2.757 1.611 0.211 0.162 0.778 0.556 CB 0.915 6 1.571 1.171 0.210 0.365 0.600 0.400 C 0.955 ? Z: 6 2.159 1.281 0.578 0.485 0.800 0.600 N 0.606 Z: 7 3.950 1.679 0.326 0.438 0.833 0.500 CB 0.927 7 residues pruned to eliminate duplicates Z: 9 4.651 1.787 0.104 0.403 0.750 0.500 CB 1.230 Z: 6 9.626 2.036 0.759 0.529 0.800 0.800 CB 1.460 Z: 8 5.522 1.512 0.403 0.494 0.857 0.571 N 1.155 7 residues pruned to eliminate duplicates Z: 6 3.376 1.619 0.601 0.484 1.000 0.600 CB 0.592 Z: 6 3.453 1.403 0.087 0.474 1.000 0.600 CB 1.040 6 residues pruned to eliminate duplicates Z: 7 7.422 1.691 0.533 0.658 0.833 0.667 CB 1.212 Z: 8 3.320 1.419 0.346 0.464 0.714 0.286 CB 0.954 Z: 11 7.559 2.062 0.298 0.558 0.700 0.500 CB 1.206 11 residues pruned to eliminate duplicates 6 0.527 1.119 0.092 0.295 0.800 0.600 N 0.303 ? Z: 7 6.945 1.976 -0.094 0.744 1.000 0.667 CB 1.273 Z: 8 2.291 1.126 0.279 0.291 0.857 0.286 N 0.886 Z: 6 3.097 1.449 0.714 0.701 0.800 0.400 CB 0.580 6 residues pruned to eliminate duplicates Z: 6 2.281 1.218 0.553 0.411 0.800 0.400 C 0.740 7 1.790 1.399 0.354 0.126 0.667 0.167 N 0.924 ? Z: 8 2.715 1.690 0.227 0.412 0.714 0.286 CB 0.759 Z: 7 4.486 1.443 0.874 0.314 0.833 0.333 N 0.998 Z: 7 3.017 1.500 0.264 0.484 0.833 0.333 CB 0.792 Z: 10 3.778 1.706 0.594 0.210 0.778 0.444 CB 0.839 Z: 18 6.293 1.705 0.312 0.473 0.706 0.353 CB 0.994 18 residues pruned to eliminate duplicates Z: 7 6.360 1.656 0.605 0.416 0.833 0.667 CB 1.281 Z: 6 3.047 1.697 0.797 0.251 0.800 0.600 CB 0.743 Z: 9 3.238 1.745 0.183 0.425 0.500 0.500 CB 1.200 Z: 7 2.832 1.545 0.430 0.243 0.667 0.333 CB 1.056 Z: 8 2.683 1.342 0.370 0.237 0.857 0.429 CB 0.874 Z: 6 2.498 1.427 0.537 0.357 0.800 0.600 CB 0.743 Z: 6 4.393 1.695 0.297 0.302 1.000 0.200 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 2.613 1.310 0.758 0.375 0.800 0.400 CB 0.725 Z: 9 15.865 1.935 0.657 0.642 0.875 0.625 O 1.751 9 residues pruned to eliminate duplicates Z: 9 2.145 1.087 0.618 0.180 0.875 0.500 CB 0.725 Z: 11 2.136 1.344 0.421 0.137 0.800 0.300 N 0.694 Z: 7 2.308 1.334 0.085 0.249 0.833 0.667 CB 1.043 Z: 6 2.349 1.362 -0.082 0.533 1.000 0.600 CB 0.814 Z: 6 3.979 1.759 0.408 0.331 0.600 0.400 CA 1.440 6 residues pruned to eliminate duplicates Z: 12 9.450 1.846 0.360 0.630 0.909 0.636 CB 1.104 16 residues pruned to eliminate duplicates Z: 6 2.657 1.822 1.045 0.286 0.600 0.400 CB 0.676 Z: 7 7.684 1.367 0.553 0.808 1.000 0.833 C 1.130 Z: 6 5.464 1.490 0.853 0.462 1.000 0.800 CA 0.920 6 1.896 1.631 -0.061 0.157 0.800 0.400 N 1.054 ? Z: 6 5.366 1.326 0.314 0.845 1.000 1.000 N 1.024 Z: 9 3.705 1.428 0.680 0.307 0.625 0.375 N 1.083 8 0.660 1.422 0.222 0.211 0.714 0.571 CB 0.282 ? Z: 9 6.689 1.595 0.638 0.423 0.875 0.625 CB 1.121 Z: 7 2.078 1.246 0.311 0.307 0.667 0.500 N 0.964 8 1.932 1.327 0.318 0.252 0.714 0.571 CB 0.778 ? Z: 6 4.952 1.377 0.443 0.723 1.000 0.200 CB 0.911 Z: 19 6.052 1.809 0.341 0.232 0.667 0.278 CB 1.206 19 residues pruned to eliminate duplicates Z: 8 4.691 1.580 0.852 0.624 0.857 0.714 CB 0.629 6 1.899 1.536 0.943 0.189 0.400 0.400 O 1.033 ? Z: 10 3.281 1.543 0.165 0.290 0.778 0.556 CB 0.990 Z: 6 3.408 1.300 0.723 0.627 0.800 0.600 CB 0.755 6 1.762 1.030 0.933 0.424 0.800 0.600 N 0.535 ? 6 1.965 1.261 0.195 0.440 1.000 0.600 CB 0.621 ? Z: 6 3.335 1.279 0.600 0.499 1.000 0.400 CB 0.730 Z: 6 2.002 1.385 0.036 0.310 0.800 0.600 O 0.963 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.763 1.254 0.326 0.153 0.800 0.200 O 0.907 ? Z: 6 9.022 1.840 0.511 0.447 1.000 0.800 N 1.533 6 residues pruned to eliminate duplicates Z: 8 10.707 2.095 0.318 0.698 0.857 0.571 CB 1.427 8 residues pruned to eliminate duplicates Z: 6 2.740 1.269 0.919 0.344 0.600 0.000 N 0.994 Z: 6 7.536 1.858 0.901 0.404 0.800 0.200 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 6.612 1.680 0.996 0.579 0.800 0.200 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 10.876 1.876 0.867 0.466 0.857 0.429 CB 1.417 5 residues pruned to eliminate duplicates Z: 6 2.311 1.525 0.907 0.249 0.400 0.200 N 1.187 6 residues pruned to eliminate duplicates Z: 7 10.209 2.105 0.934 0.524 0.833 0.500 CB 1.199 13 residues pruned to eliminate duplicates 6 1.661 1.323 0.474 0.210 0.800 0.400 O 0.670 ? Z: 6 3.797 1.488 0.115 0.360 1.000 0.800 N 1.190 6 residues pruned to eliminate duplicates Z: 7 2.739 1.241 0.021 0.506 1.000 0.667 N 0.877 7 residues pruned to eliminate duplicates Z: 6 6.449 1.727 0.932 0.444 0.800 0.200 CB 1.144 6 residues pruned to eliminate duplicates Z: 7 3.491 1.318 1.105 0.267 0.667 0.333 CA 1.005 Z: 6 7.675 1.971 0.418 0.697 0.800 0.400 N 1.283 6 residues pruned to eliminate duplicates Z: 6 12.389 1.961 0.554 0.721 1.000 0.400 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 4.751 1.651 0.882 0.233 0.800 0.600 CA 1.167 6 residues pruned to eliminate duplicates Z: 16 12.459 2.027 0.632 0.329 0.733 0.467 N 1.599 16 residues pruned to eliminate duplicates Z: 15 12.033 1.985 0.761 0.345 0.857 0.500 N 1.271 15 residues pruned to eliminate duplicates Z: 14 12.418 2.063 0.483 0.351 0.846 0.385 CB 1.565 14 residues pruned to eliminate duplicates Z: 11 12.808 2.224 0.526 0.391 0.800 0.600 N 1.674 11 residues pruned to eliminate duplicates Z: 11 13.432 2.141 0.474 0.371 0.900 0.600 N 1.716 11 residues pruned to eliminate duplicates Z: 20 10.677 1.864 0.577 0.290 0.684 0.316 CB 1.542 20 residues pruned to eliminate duplicates Z: 12 10.263 2.150 0.497 0.292 0.818 0.455 CB 1.484 12 residues pruned to eliminate duplicates 10 1.904 1.683 0.241 0.219 0.556 0.111 CB 0.761 ? Z: 11 4.377 1.431 0.206 0.471 0.800 0.100 N 1.033 9 residues pruned to eliminate duplicates Z: 6 6.325 1.801 0.204 0.375 1.000 0.400 N 1.490 13 residues pruned to eliminate duplicates Z: 6 4.018 1.715 0.327 0.220 1.000 0.200 CB 1.096 Z: 6 2.180 1.122 0.758 0.230 0.800 0.200 O 0.846 6 residues pruned to eliminate duplicates Z: 6 2.820 1.325 0.255 0.413 0.800 0.200 CB 1.038 Z: 9 6.171 1.595 0.100 0.522 1.000 0.750 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 4.008 1.580 0.034 0.397 1.000 0.667 CB 1.116 7 residues pruned to eliminate duplicates Z: 8 7.506 1.316 0.753 0.714 1.000 0.714 N 1.013 Z: 6 4.076 1.856 0.373 0.432 0.800 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 15 10.324 2.011 0.378 0.383 0.857 0.643 CB 1.316 27 residues pruned to eliminate duplicates Z: 6 7.370 1.494 0.597 0.594 1.000 0.200 N 1.264 6 residues pruned to eliminate duplicates Z: 13 9.872 2.137 0.224 0.410 0.917 0.667 CB 1.306 13 residues pruned to eliminate duplicates Z: 14 11.365 2.101 0.206 0.369 1.000 0.692 CB 1.431 14 residues pruned to eliminate duplicates Z: 7 3.000 1.666 -0.166 0.433 0.833 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 9 8.925 2.211 0.268 0.394 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 18 8.830 1.895 0.218 0.365 0.824 0.588 CB 1.303 17 residues pruned to eliminate duplicates Z: 6 7.778 1.814 0.470 0.408 1.000 0.800 O 1.437 7 residues pruned to eliminate duplicates Z: 6 6.873 1.709 0.604 0.618 0.800 0.600 O 1.254 6 residues pruned to eliminate duplicates Z: 6 5.648 1.700 0.372 0.583 0.800 0.800 O 1.250 6 residues pruned to eliminate duplicates Z: 9 5.021 1.825 0.365 0.274 0.875 0.500 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 3.231 1.929 -0.003 0.285 0.800 0.200 O 1.196 6 residues pruned to eliminate duplicates Z: 13 10.393 1.935 0.262 0.514 0.833 0.333 CA 1.454 15 residues pruned to eliminate duplicates Z: 6 3.235 1.422 0.191 0.374 0.800 0.400 O 1.222 6 residues pruned to eliminate duplicates Z: 14 10.842 1.919 0.373 0.532 0.846 0.615 N 1.307 14 residues pruned to eliminate duplicates Z: 14 12.222 1.956 0.509 0.507 0.846 0.538 CB 1.348 14 residues pruned to eliminate duplicates Z: 13 9.871 1.894 0.290 0.550 0.833 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 14 12.858 1.939 0.370 0.536 0.923 0.615 N 1.404 15 residues pruned to eliminate duplicates Z: 7 7.147 1.783 0.130 0.788 0.833 0.500 CB 1.350 7 residues pruned to eliminate duplicates Z: 12 6.659 1.725 0.547 0.450 0.909 0.545 N 0.871 12 residues pruned to eliminate duplicates Z: 7 8.131 2.087 0.141 0.505 1.000 1.000 CB 1.387 7 residues pruned to eliminate duplicates Z: 11 7.242 1.923 0.157 0.400 1.000 0.700 CB 1.144 11 residues pruned to eliminate duplicates Z: 8 5.766 2.082 -0.021 0.373 0.857 0.857 N 1.429 8 residues pruned to eliminate duplicates Z: 12 7.710 1.876 0.311 0.377 0.909 0.545 N 1.185 12 residues pruned to eliminate duplicates Z: 14 6.567 1.921 0.075 0.416 0.923 0.538 CB 1.043 14 residues pruned to eliminate duplicates Z: 6 5.686 1.798 0.576 0.487 0.800 0.400 CA 1.136 Z: 8 5.925 1.471 0.745 0.591 0.857 0.286 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 3.487 1.501 0.648 0.572 0.600 0.400 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 2.551 1.552 0.327 0.562 0.600 0.400 CB 0.870 6 residues pruned to eliminate duplicates Z: 7 6.950 1.883 0.199 0.346 1.000 0.500 CB 1.486 6 residues pruned to eliminate duplicates Z: 6 5.422 1.547 0.231 0.650 1.000 0.400 O 1.108 6 residues pruned to eliminate duplicates Z: 10 5.380 1.741 -0.045 0.388 1.000 0.222 CB 1.216 7 residues pruned to eliminate duplicates Z: 7 4.979 1.910 -0.018 0.609 0.833 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 12 5.807 1.776 0.267 0.449 0.818 0.545 CB 1.001 15 residues pruned to eliminate duplicates Z: 9 8.260 1.853 0.099 0.754 0.750 0.500 CB 1.525 9 residues pruned to eliminate duplicates Z: 12 10.605 1.856 0.369 0.449 0.909 0.636 CB 1.459 13 residues pruned to eliminate duplicates Z: 11 8.943 1.768 0.349 0.734 0.700 0.600 N 1.372 11 residues pruned to eliminate duplicates Z: 13 8.366 1.822 0.229 0.618 0.750 0.500 N 1.286 12 residues pruned to eliminate duplicates Z: 14 13.944 1.631 0.602 0.827 0.923 0.692 N 1.208 13 residues pruned to eliminate duplicates Z: 13 13.148 1.793 0.282 0.816 1.000 0.750 CB 1.254 14 residues pruned to eliminate duplicates Z: 13 13.093 1.754 0.409 0.821 0.917 0.667 CB 1.262 13 residues pruned to eliminate duplicates Z: 6 11.151 1.786 0.650 0.828 1.000 0.600 CA 1.274 6 residues pruned to eliminate duplicates Z: 13 8.244 1.751 0.258 0.810 0.833 0.500 CB 0.990 13 residues pruned to eliminate duplicates Z: 10 8.940 1.992 0.144 0.613 0.778 0.444 N 1.510 10 residues pruned to eliminate duplicates Z: 6 6.237 1.882 0.174 0.671 1.000 0.400 N 1.079 6 residues pruned to eliminate duplicates Z: 6 3.105 1.682 0.066 0.582 0.600 0.400 N 1.194 7 residues pruned to eliminate duplicates Z: 7 7.197 1.697 0.852 0.518 0.667 0.500 N 1.377 7 residues pruned to eliminate duplicates Z: 8 3.803 1.881 0.431 0.272 0.571 0.286 N 1.210 8 residues pruned to eliminate duplicates Z: 18 9.166 1.906 0.244 0.408 0.824 0.353 CB 1.254 18 residues pruned to eliminate duplicates Z: 16 10.315 1.951 0.076 0.619 0.867 0.333 CB 1.309 16 residues pruned to eliminate duplicates Z: 17 8.408 1.968 0.230 0.514 0.750 0.375 CB 1.142 17 residues pruned to eliminate duplicates Z: 17 13.214 2.016 0.321 0.601 0.938 0.438 CB 1.201 17 residues pruned to eliminate duplicates Z: 16 8.686 2.061 0.120 0.493 0.800 0.400 CB 1.224 16 residues pruned to eliminate duplicates Z: 13 8.563 2.027 -0.003 0.599 0.833 0.500 CB 1.335 13 residues pruned to eliminate duplicates Z: 17 11.277 1.998 0.412 0.541 0.812 0.250 CB 1.182 17 residues pruned to eliminate duplicates Z: 17 8.615 2.040 0.270 0.524 0.750 0.312 CB 1.082 17 residues pruned to eliminate duplicates Z: 10 10.648 2.208 0.154 0.697 0.778 0.667 CB 1.497 10 residues pruned to eliminate duplicates Z: 6 5.947 1.753 0.688 0.276 1.000 0.600 CA 1.157 Z: 6 4.199 1.636 0.500 0.232 0.800 0.400 N 1.306 4 residues pruned to eliminate duplicates Z: 7 6.054 1.428 0.562 0.492 1.000 0.833 N 1.117 Z: 6 7.334 1.699 0.686 0.515 0.800 0.600 N 1.410 Z: 8 4.928 1.684 0.601 0.537 0.571 0.286 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 6.839 1.714 0.407 0.715 0.800 0.400 O 1.304 5 residues pruned to eliminate duplicates Z: 6 7.294 1.841 0.294 0.651 0.800 0.600 N 1.488 6 residues pruned to eliminate duplicates Z: 6 6.947 1.797 0.291 0.561 1.000 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 7 3.286 1.861 0.066 0.350 0.667 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 3.042 1.883 0.063 0.352 0.833 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 9 5.281 1.807 0.238 0.326 0.875 0.500 CB 1.155 9 residues pruned to eliminate duplicates Z: 11 7.872 1.764 0.094 0.700 1.000 0.900 CB 1.075 11 residues pruned to eliminate duplicates Z: 10 6.265 1.805 0.233 0.555 0.889 0.444 CB 1.001 11 residues pruned to eliminate duplicates Z: 9 10.308 1.901 0.170 0.663 1.000 0.500 N 1.410 9 residues pruned to eliminate duplicates Z: 8 8.604 1.843 0.192 0.568 1.000 0.286 N 1.385 8 residues pruned to eliminate duplicates Z: 13 9.856 1.710 0.275 0.557 0.917 0.333 N 1.347 10 residues pruned to eliminate duplicates Z: 8 7.665 1.816 0.282 0.652 1.000 0.429 N 1.081 8 residues pruned to eliminate duplicates Z: 11 8.323 1.702 0.426 0.503 0.900 0.300 N 1.201 11 residues pruned to eliminate duplicates Z: 10 8.362 1.744 0.551 0.619 0.778 0.556 CB 1.183 10 residues pruned to eliminate duplicates Z: 11 11.402 1.907 0.416 0.623 0.900 0.300 N 1.321 12 residues pruned to eliminate duplicates Z: 10 8.860 1.732 0.520 0.611 0.778 0.222 N 1.298 10 residues pruned to eliminate duplicates 6 1.017 1.078 0.709 0.258 0.600 0.200 N 0.542 ? Z: 14 9.169 2.063 0.177 0.482 0.846 0.692 CB 1.261 13 residues pruned to eliminate duplicates Z: 7 10.213 2.118 0.512 0.460 1.000 0.833 CB 1.355 9 residues pruned to eliminate duplicates Z: 6 4.544 1.598 0.762 0.414 1.000 0.600 CA 0.790 6 residues pruned to eliminate duplicates Z: 13 16.619 2.140 0.559 0.652 0.917 0.583 CB 1.361 12 residues pruned to eliminate duplicates Z: 8 11.123 1.601 0.834 0.761 1.000 0.714 N 1.136 7 residues pruned to eliminate duplicates Z: 7 5.854 1.798 0.313 0.596 0.833 0.500 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 5.667 1.529 0.840 0.468 0.857 0.714 N 0.917 8 residues pruned to eliminate duplicates Z: 10 9.918 1.646 0.358 0.696 0.889 0.556 CB 1.391 9 residues pruned to eliminate duplicates Z: 10 10.632 1.609 0.726 0.639 1.000 0.667 CB 1.121 9 residues pruned to eliminate duplicates Z: 10 11.985 1.634 0.771 0.711 0.889 0.444 N 1.282 9 residues pruned to eliminate duplicates Z: 11 7.510 1.754 0.667 0.506 0.900 0.300 CB 0.897 11 residues pruned to eliminate duplicates Z: 6 9.746 2.118 0.674 0.370 0.800 0.400 CA 1.766 8 residues pruned to eliminate duplicates Z: 7 3.739 1.721 0.603 0.197 0.667 0.167 N 1.190 Z: 7 4.508 1.396 0.723 0.326 1.000 0.667 N 0.927 6 residues pruned to eliminate duplicates Z: 6 3.713 1.628 0.465 0.390 0.800 0.200 CB 0.978 Z: 6 7.595 1.857 0.434 0.426 1.000 0.600 CA 1.377 6 residues pruned to eliminate duplicates Z: 10 6.484 1.819 0.416 0.404 0.778 0.444 CB 1.194 Z: 6 11.514 2.024 0.550 0.809 1.000 0.800 CA 1.254 6 residues pruned to eliminate duplicates Z: 6 9.411 1.939 0.488 0.778 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 12 11.044 1.787 0.655 0.455 0.818 0.636 CB 1.440 25 residues pruned to eliminate duplicates Z: 12 16.090 1.896 0.403 0.849 0.909 0.909 CB 1.486 12 residues pruned to eliminate duplicates Z: 12 16.949 1.968 0.477 0.867 0.909 0.727 CB 1.416 12 residues pruned to eliminate duplicates Z: 11 14.705 1.989 0.419 0.850 0.900 0.800 CB 1.355 11 residues pruned to eliminate duplicates Z: 12 14.200 1.976 0.427 0.768 0.909 0.636 CB 1.318 13 residues pruned to eliminate duplicates Z: 12 14.487 1.892 0.544 0.792 1.000 0.727 CB 1.158 12 residues pruned to eliminate duplicates Z: 13 9.918 1.912 0.402 0.648 0.750 0.583 CB 1.241 13 residues pruned to eliminate duplicates Z: 13 11.907 1.876 0.445 0.717 0.833 0.750 CB 1.250 13 residues pruned to eliminate duplicates Z: 14 8.895 1.864 0.287 0.619 0.846 0.538 CB 1.086 14 residues pruned to eliminate duplicates Z: 12 12.398 1.890 0.546 0.899 0.909 0.818 CB 1.005 12 residues pruned to eliminate duplicates Z: 7 8.917 1.950 0.908 0.865 0.667 0.333 CB 1.076 7 residues pruned to eliminate duplicates Z: 13 15.847 1.923 0.626 0.894 0.917 0.833 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 5.613 1.788 0.354 0.614 0.800 0.200 N 1.163 7 residues pruned to eliminate duplicates Z: 7 6.794 1.761 0.720 0.642 0.833 0.500 N 0.962 6 residues pruned to eliminate duplicates Z: 7 7.525 1.847 0.451 0.535 1.000 0.167 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 4.108 1.838 0.121 0.576 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 11 3.391 1.699 0.207 0.251 0.800 0.300 CB 0.871 11 residues pruned to eliminate duplicates Z: 9 5.419 1.871 0.365 0.434 0.750 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 5.657 1.794 0.322 0.618 0.667 0.500 N 1.307 5 residues pruned to eliminate duplicates Z: 6 7.300 1.734 0.499 0.531 0.800 0.200 N 1.524 7 residues pruned to eliminate duplicates Z: 6 7.373 1.767 0.674 0.467 0.800 0.200 CB 1.441 8 residues pruned to eliminate duplicates Z: 8 3.860 1.509 0.288 0.666 1.000 0.429 CB 0.644 8 residues pruned to eliminate duplicates Z: 14 6.139 1.702 0.483 0.353 0.769 0.308 CB 1.029 14 residues pruned to eliminate duplicates Z: 11 8.893 1.556 0.646 0.469 1.000 0.300 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 7.273 1.679 0.641 0.661 0.889 0.444 CB 0.853 10 residues pruned to eliminate duplicates Z: 14 9.899 1.690 0.408 0.580 1.000 0.692 CB 1.069 12 residues pruned to eliminate duplicates Z: 9 10.840 1.687 0.675 0.892 1.000 0.750 CB 0.975 7 residues pruned to eliminate duplicates Z: 11 7.717 1.541 0.506 0.767 1.000 0.500 CB 0.830 11 residues pruned to eliminate duplicates Z: 17 9.267 1.746 0.463 0.523 0.875 0.438 CB 1.014 17 residues pruned to eliminate duplicates Z: 6 13.108 1.791 0.902 0.827 1.000 0.800 CB 1.297 15 residues pruned to eliminate duplicates Z: 14 11.779 1.596 0.750 0.797 0.923 0.615 CB 0.976 14 residues pruned to eliminate duplicates Z: 9 8.839 1.608 0.848 0.478 1.000 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 9 12.106 1.788 0.886 0.829 1.000 0.875 CB 0.955 10 residues pruned to eliminate duplicates 375 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 6 E: 6 F: 8 G: 10 H: 7 I: 6 J: 6 K: 6 L: 8 M: 7 N: 7 O: 6 P: 9 Q: 6 R: 8 S: 9 T: 7 U: 6 V: 18 W: 10 X: 8 Y: 9 Z: 7 Z: 13 Z: 7 Z: 10 Z: 13 Z: 19 Z: 9 Z: 18 Z: 14 Z: 11 Z: 6 Z: 9 Z: 13 Z: 7 Z: 6 Z: 19 CC for partial structure against native data = 9.94 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.487, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.692 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.699 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6496 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1154 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 6.326 1.946 0.065 0.338 1.000 0.600 CB 1.151 B: 7 9.186 1.756 0.613 0.710 1.000 0.667 CB 1.094 C: 8 5.974 1.794 0.321 0.459 0.714 0.286 CB 1.390 D: 6 4.789 1.750 0.223 0.712 1.000 0.600 CB 0.826 E: 17 11.841 1.861 0.349 0.510 0.875 0.375 CB 1.334 F: 8 5.934 1.670 0.609 0.545 0.714 0.571 O 1.119 G: 6 4.799 1.863 -0.014 0.575 0.800 0.400 CB 1.358 H: 6 4.295 1.918 0.014 0.476 0.800 0.400 CB 1.265 6 residues pruned to eliminate duplicates I: 6 3.979 1.807 0.023 0.515 0.800 0.600 CB 1.185 J: 11 16.009 2.039 0.460 0.753 0.900 0.500 CB 1.508 12 residues pruned to eliminate duplicates K: 10 12.362 2.088 0.165 0.828 0.889 0.667 CB 1.435 10 residues pruned to eliminate duplicates L: 11 9.074 2.037 0.185 0.516 0.900 0.700 CB 1.300 8 residues pruned to eliminate duplicates M: 11 6.141 1.667 0.677 0.331 0.700 0.400 CA 1.194 N: 14 8.958 1.882 0.312 0.432 0.846 0.692 CB 1.275 O: 11 10.961 2.010 0.130 0.649 1.000 0.500 CB 1.328 11 residues pruned to eliminate duplicates P: 11 3.709 1.612 0.449 0.284 0.700 0.300 CB 0.915 Q: 7 5.525 1.698 0.400 0.508 0.833 0.500 CB 1.130 R: 8 8.755 2.106 0.578 0.768 0.857 0.571 CB 0.916 S: 8 2.474 1.538 0.568 0.318 0.571 0.286 CB 0.829 T: 6 7.193 1.564 0.679 0.850 1.000 1.000 CB 0.907 U: 8 6.507 2.035 0.008 0.616 0.857 0.571 CB 1.254 V: 9 5.888 1.859 0.112 0.677 0.875 0.750 CB 0.977 W: 8 3.736 1.757 0.450 0.281 0.714 0.286 CB 0.993 X: 10 3.255 1.793 0.003 0.438 0.778 0.556 CB 0.827 Y: 6 5.726 1.796 -0.138 0.769 1.000 0.800 N 1.303 Z: 15 11.476 1.755 0.287 0.846 0.929 0.643 CB 1.086 8 residues pruned to eliminate duplicates Z: 8 7.788 2.058 0.439 0.461 0.714 0.571 CB 1.448 Z: 9 5.736 1.846 0.320 0.823 0.875 0.750 CB 0.719 Z: 22 12.115 1.876 0.386 0.328 0.810 0.524 O 1.517 8 residues pruned to eliminate duplicates Z: 8 3.406 1.643 0.443 0.306 0.857 0.429 N 0.786 Z: 7 9.014 1.979 0.192 0.510 1.000 1.000 CA 1.544 8 residues pruned to eliminate duplicates Z: 16 9.990 2.040 0.511 0.304 0.800 0.400 CB 1.301 16 residues pruned to eliminate duplicates Z: 6 3.424 1.477 0.756 0.384 0.800 0.400 N 0.835 Z: 6 7.151 1.678 0.539 0.808 0.800 0.800 CB 1.182 5 residues pruned to eliminate duplicates Z: 7 3.869 1.467 0.618 0.386 0.667 0.333 O 1.127 Z: 6 3.976 1.634 0.374 0.485 0.800 0.600 CB 1.005 Z: 7 5.796 2.000 0.082 0.515 1.000 0.667 CB 1.078 Z: 8 3.048 1.809 0.130 0.390 0.714 0.286 CB 0.887 Z: 7 6.112 1.819 0.638 0.500 0.833 0.667 CB 1.005 Z: 14 4.155 1.461 0.406 0.249 0.769 0.462 CB 0.974 Z: 7 7.557 2.001 0.232 0.729 0.833 0.833 CB 1.222 7 residues pruned to eliminate duplicates Z: 6 5.314 1.615 0.135 0.631 0.800 0.800 CA 1.433 Z: 7 2.818 1.498 -0.011 0.304 0.833 0.500 C 1.159 Z: 9 5.288 1.566 0.285 0.845 0.875 0.625 CB 0.790 6 1.761 1.742 0.721 0.432 0.600 0.400 CB 0.470 ? Z: 7 5.424 1.371 0.524 0.811 0.833 0.500 CA 0.970 Z: 6 5.496 1.820 0.315 0.839 1.000 1.000 CB 0.767 Z: 6 2.106 1.262 0.424 0.500 0.800 0.800 C 0.654 Z: 9 6.614 1.595 0.417 0.405 1.000 0.500 CB 1.143 Z: 6 3.582 1.483 0.590 0.600 0.800 0.600 CB 0.772 Z: 9 5.325 1.632 0.523 0.413 0.750 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 11 4.930 1.533 0.200 0.372 0.900 0.600 CB 1.081 9 residues pruned to eliminate duplicates Z: 15 5.298 1.821 0.237 0.291 0.714 0.429 CB 1.112 Z: 8 5.240 1.959 0.281 0.694 0.857 0.714 CB 0.771 7 residues pruned to eliminate duplicates Z: 9 11.333 1.926 0.576 0.551 0.875 0.750 CB 1.436 8 residues pruned to eliminate duplicates Z: 6 2.658 1.789 0.291 0.544 0.800 0.600 CB 0.616 Z: 12 7.408 1.708 0.522 0.513 0.818 0.455 CB 1.037 Z: 7 3.548 1.742 0.333 0.412 0.667 0.667 CB 1.026 Z: 7 4.432 2.082 -0.202 0.541 1.000 0.667 CB 1.046 7 residues pruned to eliminate duplicates Z: 7 4.804 1.686 -0.075 0.405 1.000 0.667 CB 1.389 6 1.892 1.495 0.534 0.337 0.400 0.400 N 1.101 ? Z: 8 2.666 1.797 0.167 0.517 0.857 0.714 CB 0.552 Z: 6 6.082 2.094 0.187 0.629 0.800 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 11 7.972 1.854 0.122 0.797 0.700 0.500 CB 1.335 8 residues pruned to eliminate duplicates Z: 8 5.157 1.605 0.574 0.287 0.714 0.571 CB 1.372 Z: 10 12.655 2.095 0.127 0.763 1.000 0.667 CB 1.414 10 residues pruned to eliminate duplicates Z: 9 2.801 1.638 0.114 0.380 0.875 0.500 CB 0.705 Z: 7 7.428 2.048 0.002 0.627 0.833 0.500 CB 1.573 Z: 6 4.425 1.738 0.369 0.452 0.800 0.600 CB 1.092 Z: 7 3.658 1.339 0.428 0.490 0.833 0.667 CB 0.947 Z: 6 5.798 2.150 0.242 0.490 0.800 0.400 CB 1.226 Z: 14 14.355 1.772 0.685 0.853 0.846 0.615 CB 1.165 19 residues pruned to eliminate duplicates Z: 7 4.248 1.695 0.044 0.614 0.833 0.500 N 1.056 Z: 6 2.773 1.805 0.701 0.763 0.800 0.800 CB 0.400 Z: 8 5.295 1.621 0.441 0.432 0.714 0.286 CB 1.286 Z: 11 2.879 1.826 0.101 0.375 0.800 0.500 CB 0.647 11 residues pruned to eliminate duplicates Z: 10 5.364 1.757 0.531 0.322 0.778 0.333 CB 1.040 Z: 8 3.496 1.589 0.552 0.359 0.857 0.429 CB 0.728 Z: 6 3.561 1.439 0.676 0.417 0.600 0.400 O 1.200 6 1.329 1.548 -0.068 0.301 0.600 0.200 CB 0.857 ? Z: 6 2.040 1.577 0.222 0.646 0.600 0.400 CB 0.688 Z: 7 4.286 1.752 0.051 0.373 1.000 0.333 CB 1.089 Z: 6 2.931 1.751 0.350 0.492 0.600 0.600 CB 0.932 Z: 9 8.276 1.637 0.635 0.632 0.875 0.750 CA 1.104 7 residues pruned to eliminate duplicates Z: 7 3.387 1.477 0.736 0.370 0.833 0.333 CB 0.744 6 residues pruned to eliminate duplicates Z: 7 6.473 1.490 0.944 0.382 0.833 0.500 O 1.242 Z: 12 6.033 1.552 0.530 0.413 0.818 0.273 CB 1.026 Z: 11 9.830 1.792 0.747 0.379 0.900 0.400 N 1.255 11 residues pruned to eliminate duplicates Z: 9 5.855 1.708 0.438 0.426 0.750 0.375 N 1.213 Z: 9 5.647 1.800 0.295 0.600 0.750 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 10 4.632 1.637 -0.014 0.544 1.000 0.444 CB 0.916 Z: 6 5.542 1.770 0.561 0.594 0.800 0.800 CB 1.026 Z: 11 10.153 1.819 0.608 0.674 0.900 0.600 CB 1.039 11 residues pruned to eliminate duplicates Z: 7 3.087 1.658 0.165 0.335 0.667 0.500 CB 1.172 Z: 7 6.362 2.001 0.162 0.534 0.833 0.500 CB 1.296 7 residues pruned to eliminate duplicates Z: 12 11.220 1.933 0.208 0.789 1.000 0.636 CB 1.124 12 residues pruned to eliminate duplicates Z: 6 2.894 1.366 0.332 0.340 0.800 0.400 O 1.058 Z: 6 3.629 1.324 0.630 0.424 0.800 0.400 O 1.017 Z: 11 7.318 1.729 0.440 0.434 0.800 0.500 CB 1.244 Z: 6 5.781 1.586 0.589 0.642 0.800 0.800 CB 1.123 Z: 6 2.622 1.402 0.407 0.296 0.800 0.600 CB 0.934 Z: 6 2.203 1.464 0.686 0.246 0.600 0.200 CB 0.891 Z: 6 4.248 1.472 0.672 0.338 0.800 0.600 CB 1.151 Z: 6 3.410 1.493 0.187 0.317 1.000 0.800 N 1.054 Z: 8 3.611 1.541 0.752 0.170 0.714 0.429 CB 1.056 Z: 9 6.820 1.501 0.444 0.749 1.000 0.750 CB 0.891 Z: 6 2.657 1.863 -0.129 0.209 0.800 0.600 CB 1.291 Z: 6 2.983 1.767 0.228 0.454 0.600 0.600 CB 1.073 Z: 14 7.995 1.818 0.444 0.359 0.769 0.538 CB 1.278 14 residues pruned to eliminate duplicates Z: 6 2.717 1.064 0.469 0.611 1.000 0.600 CB 0.700 Z: 8 10.458 1.915 0.499 0.840 1.000 0.714 CB 1.028 8 residues pruned to eliminate duplicates Z: 6 6.821 1.522 0.390 0.750 1.000 0.400 N 1.153 Z: 10 4.080 1.543 0.477 0.256 0.778 0.333 CB 1.015 Z: 6 9.480 1.740 0.457 0.647 1.000 0.800 CB 1.459 6 1.290 1.374 -0.060 0.297 0.800 0.400 CB 0.700 ? Z: 6 3.216 1.509 0.479 0.502 0.600 0.600 CB 1.072 Z: 7 3.227 1.389 0.797 0.246 0.833 0.667 CB 0.849 Z: 8 13.960 2.022 0.600 0.615 0.857 0.714 CB 1.707 8 residues pruned to eliminate duplicates Z: 16 4.881 1.343 0.521 0.287 0.733 0.400 CB 1.069 6 1.495 0.831 0.703 0.690 1.000 0.600 O 0.397 ? Z: 6 2.387 1.277 0.617 0.482 0.800 0.800 CB 0.658 Z: 7 7.327 1.516 0.721 0.608 0.833 0.333 O 1.243 Z: 7 2.371 1.363 0.482 0.370 0.667 0.333 CB 0.825 Z: 7 6.604 1.517 0.889 0.466 1.000 0.667 CB 0.974 Z: 7 5.593 1.448 0.508 0.532 1.000 0.667 N 1.014 7 residues pruned to eliminate duplicates Z: 8 3.350 1.627 0.002 0.414 0.714 0.429 N 1.189 Z: 6 5.121 1.533 0.195 0.856 1.000 1.000 CB 0.922 6 residues pruned to eliminate duplicates Z: 6 3.066 1.151 0.562 0.683 0.800 0.800 CA 0.806 6 1.302 1.312 0.310 0.345 0.400 0.400 O 1.002 ? Z: 13 9.358 1.813 0.527 0.432 0.833 0.333 CB 1.255 Z: 6 3.161 1.369 0.085 0.437 1.000 0.600 CB 1.016 Z: 7 4.673 1.728 0.134 0.535 0.833 0.667 N 1.129 Z: 7 2.903 1.420 0.577 0.249 0.667 0.667 CB 1.060 6 1.635 1.354 0.147 0.396 0.600 0.600 N 0.876 ? Z: 8 3.447 1.469 0.706 0.350 0.714 0.714 CB 0.856 Z: 6 3.176 1.270 0.557 0.511 0.800 0.400 CB 0.888 Z: 9 5.299 1.551 0.210 0.421 0.875 0.500 CB 1.239 Z: 6 3.768 1.685 0.265 0.466 0.800 0.600 N 1.022 6 residues pruned to eliminate duplicates Z: 8 2.279 1.217 0.373 0.332 0.714 0.286 C 0.868 Z: 6 2.402 1.334 0.184 0.336 0.800 0.200 CB 1.016 Z: 8 3.347 1.708 0.230 0.369 0.857 0.571 CB 0.809 Z: 6 3.563 1.369 0.324 0.460 0.800 0.400 N 1.145 8 1.980 1.206 0.337 0.366 0.571 0.429 CB 0.939 ? Z: 13 2.915 1.364 0.356 0.357 0.750 0.417 CB 0.708 Z: 7 3.734 1.541 0.009 0.521 0.833 0.667 N 1.154 Z: 8 6.071 2.176 -0.073 0.437 0.857 0.571 CB 1.416 9 residues pruned to eliminate duplicates Z: 6 3.228 1.315 0.636 0.299 0.800 0.400 CB 1.049 Z: 7 7.862 1.759 0.806 0.574 0.833 0.667 N 1.129 Z: 9 3.694 1.519 0.103 0.271 0.875 0.625 N 1.155 Z: 6 2.393 1.801 0.254 0.299 0.600 0.400 CB 0.988 Z: 6 4.449 1.531 0.962 0.272 0.800 0.200 N 1.073 Z: 10 3.856 1.357 0.174 0.409 0.778 0.222 N 1.141 Z: 9 10.187 1.996 0.322 0.575 1.000 0.875 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 8.020 1.707 0.663 0.595 0.875 0.375 CB 1.042 Z: 7 2.973 1.355 0.261 0.411 0.833 0.667 CB 0.936 Z: 6 4.173 1.301 0.386 0.736 0.800 0.600 N 1.047 Z: 11 7.592 1.843 0.298 0.542 0.900 0.600 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 3.329 1.297 0.588 0.563 0.600 0.600 CA 1.133 Z: 7 5.255 1.837 0.268 0.628 0.833 0.667 N 0.980 7 residues pruned to eliminate duplicates Z: 6 3.695 1.398 0.494 0.392 0.800 0.400 CA 1.108 Z: 8 4.978 1.886 0.343 0.583 0.857 0.286 CB 0.800 15 residues pruned to eliminate duplicates Z: 6 3.364 1.680 0.570 0.292 0.800 0.600 CB 0.901 Z: 7 7.132 1.811 0.088 0.582 1.000 0.500 CB 1.366 Z: 9 5.836 1.902 0.238 0.388 0.875 0.625 CB 1.128 9 residues pruned to eliminate duplicates 6 1.961 1.283 0.613 0.396 0.800 0.400 CB 0.591 ? Z: 6 2.035 1.257 0.123 0.368 0.800 0.600 CB 0.929 Z: 8 4.793 1.984 0.387 0.313 0.714 0.714 CB 1.133 Z: 6 3.004 1.453 0.387 0.299 0.800 0.400 CB 1.042 Z: 6 2.490 1.151 0.315 0.617 1.000 0.400 O 0.659 7 1.732 1.114 0.447 0.225 0.667 0.500 CB 0.908 ? Z: 7 4.618 1.505 0.639 0.601 0.667 0.500 CB 1.042 Z: 9 4.331 1.722 0.469 0.297 0.750 0.375 N 1.013 Z: 6 2.440 1.556 0.212 0.297 0.600 0.400 O 1.209 Z: 6 3.468 1.387 0.307 0.475 0.800 0.600 CB 1.096 Z: 6 3.892 1.476 0.516 0.378 0.800 0.600 N 1.108 Z: 8 3.664 1.128 0.709 0.640 0.857 0.429 CB 0.736 Z: 8 5.685 1.809 0.421 0.494 0.857 0.286 CB 0.982 7 residues pruned to eliminate duplicates 6 1.455 1.362 0.115 0.262 0.600 0.600 CB 0.938 ? 6 1.849 1.410 -0.139 0.297 0.800 0.800 CB 1.069 ? 6 1.197 1.356 0.276 0.413 0.800 0.200 CB 0.424 ? 6 1.992 1.397 -0.034 0.498 0.800 0.600 N 0.827 ? Z: 8 2.620 1.961 -0.237 0.366 1.000 0.714 CB 0.765 8 residues pruned to eliminate duplicates Z: 13 13.754 1.918 0.461 0.737 0.917 0.833 CB 1.250 14 residues pruned to eliminate duplicates Z: 10 3.047 1.652 0.503 0.308 0.667 0.333 CB 0.759 Z: 9 4.966 1.642 0.433 0.487 0.750 0.500 CB 1.008 6 residues pruned to eliminate duplicates Z: 8 3.850 1.258 0.636 0.442 0.714 0.571 CB 1.050 Z: 6 2.438 1.182 0.314 0.464 1.000 0.600 N 0.728 6 1.871 1.261 0.454 0.310 0.800 0.600 CB 0.703 ? Z: 10 3.802 1.725 0.200 0.444 0.667 0.444 CB 0.973 10 residues pruned to eliminate duplicates Z: 6 2.435 1.112 0.325 0.554 0.800 0.200 C 0.877 Z: 9 6.754 1.786 0.406 0.758 0.875 0.500 N 0.864 9 residues pruned to eliminate duplicates Z: 13 9.925 1.792 0.243 0.444 1.000 0.667 CB 1.362 14 residues pruned to eliminate duplicates Z: 9 2.377 1.182 0.255 0.249 1.000 0.500 CB 0.756 7 1.958 1.180 0.515 0.371 0.667 0.500 CB 0.770 ? Z: 7 3.921 1.624 0.741 0.569 0.833 0.500 CB 0.635 Z: 8 3.344 1.654 0.361 0.289 0.714 0.429 CB 0.997 Z: 7 7.517 1.496 0.214 0.760 1.000 0.500 CB 1.340 Using tripeptides from previous cycle as seeds Z: 6 3.978 1.612 -0.020 0.365 1.000 0.800 CB 1.301 Z: 7 4.103 1.609 0.411 0.411 1.000 0.667 N 0.810 Z: 6 4.387 1.871 0.116 0.284 0.800 0.600 CB 1.499 6 residues pruned to eliminate duplicates Z: 6 4.845 1.832 0.015 0.667 0.800 0.600 N 1.248 12 residues pruned to eliminate duplicates Z: 6 10.330 1.905 0.494 0.524 1.000 0.600 CA 1.585 Z: 6 5.390 1.782 0.028 0.435 1.000 0.600 N 1.406 Z: 6 5.658 1.852 0.173 0.384 1.000 0.400 N 1.319 6 residues pruned to eliminate duplicates Z: 9 9.376 2.083 0.040 0.693 1.000 0.750 CB 1.283 7 residues pruned to eliminate duplicates Z: 7 4.474 1.838 0.370 0.281 0.833 0.333 CB 1.115 Z: 9 5.586 1.360 0.786 0.345 1.000 0.625 CB 0.963 Z: 6 4.130 1.498 0.409 0.372 1.000 0.600 N 1.004 5 residues pruned to eliminate duplicates Z: 7 5.630 1.500 0.209 0.519 1.000 0.500 N 1.243 7 residues pruned to eliminate duplicates Z: 10 4.601 1.344 0.559 0.404 0.778 0.444 CB 1.041 10 residues pruned to eliminate duplicates Z: 10 6.350 1.425 0.718 0.440 0.889 0.556 CB 1.034 9 residues pruned to eliminate duplicates Z: 6 6.962 1.579 0.947 0.350 1.000 0.400 CB 1.191 Z: 6 5.294 1.504 1.060 0.272 0.800 0.600 N 1.237 4 residues pruned to eliminate duplicates Z: 8 5.651 1.602 0.720 0.446 0.857 0.571 CB 0.956 Z: 6 5.394 1.629 0.737 0.290 1.000 0.400 N 1.078 22 residues pruned to eliminate duplicates Z: 6 3.486 1.525 0.610 0.375 0.800 0.200 CB 0.907 6 residues pruned to eliminate duplicates Z: 8 4.626 1.592 0.766 0.347 0.857 0.429 CB 0.856 8 residues pruned to eliminate duplicates Z: 7 4.076 1.536 0.593 0.380 0.833 0.333 CB 0.927 6 residues pruned to eliminate duplicates Z: 6 7.618 1.744 0.364 0.709 1.000 0.600 O 1.184 Z: 7 5.455 1.597 0.060 0.821 1.000 0.833 CB 0.996 7 residues pruned to eliminate duplicates Z: 9 5.056 1.931 -0.012 0.529 0.875 0.500 CB 1.041 9 residues pruned to eliminate duplicates Z: 8 8.715 2.083 0.273 0.565 0.857 0.714 CB 1.360 17 residues pruned to eliminate duplicates Z: 8 5.577 1.975 0.318 0.648 0.714 0.571 CB 0.987 Z: 6 3.834 1.482 0.742 0.462 0.600 0.000 O 1.151 Z: 7 4.866 1.612 0.034 0.381 1.000 0.833 N 1.353 Z: 6 14.423 2.041 0.674 0.850 1.000 0.600 CA 1.398 6 residues pruned to eliminate duplicates Z: 6 10.475 1.969 0.841 0.779 0.800 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 8 7.798 1.768 0.897 0.541 1.000 0.429 N 0.844 8 residues pruned to eliminate duplicates Z: 7 3.120 1.674 0.129 0.244 0.667 0.667 N 1.360 7 residues pruned to eliminate duplicates Z: 13 10.124 2.182 0.315 0.267 0.833 0.750 CB 1.593 13 residues pruned to eliminate duplicates Z: 17 9.983 2.055 0.280 0.272 0.812 0.500 CB 1.514 17 residues pruned to eliminate duplicates Z: 12 10.570 2.212 0.279 0.342 0.727 0.636 N 1.839 12 residues pruned to eliminate duplicates Z: 14 8.405 2.103 0.281 0.246 0.769 0.462 CB 1.507 14 residues pruned to eliminate duplicates Z: 14 6.007 1.775 0.418 0.231 0.615 0.308 O 1.472 16 residues pruned to eliminate duplicates 8 1.680 1.547 -0.065 0.519 0.714 0.571 CB 0.603 ? Z: 8 3.318 1.810 0.520 0.605 0.571 0.286 CB 0.722 8 residues pruned to eliminate duplicates Z: 15 6.594 1.885 0.526 0.270 0.714 0.286 CB 1.113 12 residues pruned to eliminate duplicates Z: 6 11.142 2.074 0.974 0.533 1.000 0.600 N 1.178 6 residues pruned to eliminate duplicates Z: 8 3.509 1.931 0.119 0.169 0.714 0.429 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 6.195 1.887 0.670 0.324 0.857 0.143 CB 1.051 8 residues pruned to eliminate duplicates 8 1.905 1.822 0.490 0.096 0.714 0.143 CB 0.623 ? Z: 13 10.666 1.946 0.199 0.450 1.000 0.500 CB 1.389 11 residues pruned to eliminate duplicates Z: 7 11.170 2.011 0.751 0.532 0.833 0.833 N 1.506 7 residues pruned to eliminate duplicates Z: 6 5.778 1.653 0.597 0.246 1.000 0.800 CB 1.312 6 residues pruned to eliminate duplicates Z: 9 5.226 2.010 -0.019 0.344 0.875 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 5.897 1.997 0.372 0.255 0.875 0.500 CB 1.151 Z: 6 3.887 1.996 0.012 0.466 1.000 1.000 CB 0.891 6 residues pruned to eliminate duplicates Z: 16 10.870 1.916 0.364 0.349 0.933 0.733 CB 1.356 22 residues pruned to eliminate duplicates Z: 6 6.087 1.654 -0.020 0.717 1.000 1.000 CB 1.379 6 residues pruned to eliminate duplicates Z: 6 4.127 1.999 0.186 0.151 0.800 0.400 CB 1.495 Z: 6 2.965 1.477 0.622 0.206 0.800 0.400 CB 0.979 6 residues pruned to eliminate duplicates Z: 7 4.893 1.819 0.270 0.490 0.833 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 7.003 1.842 0.666 0.464 0.667 0.333 N 1.449 Z: 7 5.839 1.808 0.454 0.551 0.667 0.333 CB 1.294 6 residues pruned to eliminate duplicates Z: 6 11.467 1.704 1.173 0.560 1.000 0.600 CB 1.307 6 residues pruned to eliminate duplicates Z: 6 5.325 1.818 1.096 0.438 0.600 0.400 CB 1.111 6 residues pruned to eliminate duplicates Z: 7 6.521 1.751 0.581 0.684 0.833 0.500 CB 0.975 7 residues pruned to eliminate duplicates Z: 7 4.200 1.838 -0.253 0.588 0.833 0.667 CB 1.378 6 residues pruned to eliminate duplicates Z: 6 6.291 1.556 0.265 0.731 1.000 0.400 N 1.161 6 residues pruned to eliminate duplicates Z: 7 4.826 1.792 -0.105 0.399 1.000 0.500 CB 1.368 6 residues pruned to eliminate duplicates Z: 9 5.074 1.457 0.421 0.489 0.750 0.000 O 1.168 9 residues pruned to eliminate duplicates Z: 9 5.549 1.757 0.058 0.448 1.000 0.250 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 10.060 1.976 0.357 0.404 0.900 0.500 CB 1.458 11 residues pruned to eliminate duplicates Z: 10 8.220 1.961 0.032 0.405 1.000 0.333 N 1.496 10 residues pruned to eliminate duplicates Z: 8 5.087 1.880 0.037 0.383 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 14 10.342 1.932 0.230 0.539 0.846 0.308 CB 1.373 14 residues pruned to eliminate duplicates Z: 9 8.949 1.843 0.262 0.651 1.000 0.625 CB 1.182 9 residues pruned to eliminate duplicates Z: 18 9.925 1.825 0.561 0.487 0.765 0.588 CB 1.119 18 residues pruned to eliminate duplicates Z: 15 12.883 1.776 0.581 0.683 0.857 0.643 CB 1.209 13 residues pruned to eliminate duplicates Z: 14 13.791 1.698 0.665 0.713 0.846 0.615 CA 1.318 14 residues pruned to eliminate duplicates Z: 6 5.118 1.907 0.401 0.596 0.800 0.200 CB 0.977 6 residues pruned to eliminate duplicates Z: 18 11.021 1.814 0.374 0.529 0.765 0.353 CB 1.364 18 residues pruned to eliminate duplicates Z: 14 5.420 1.731 0.227 0.438 0.615 0.231 CB 1.227 Z: 7 4.018 1.722 0.486 0.443 0.667 0.500 N 1.020 6 residues pruned to eliminate duplicates Z: 6 5.060 1.680 0.141 0.470 1.000 1.000 CA 1.218 Z: 6 3.814 1.626 0.810 0.646 0.800 0.800 CB 0.632 6 residues pruned to eliminate duplicates Z: 7 3.975 1.586 0.874 0.500 0.833 0.000 CB 0.655 7 residues pruned to eliminate duplicates Z: 8 9.298 1.698 1.137 0.509 0.714 0.429 CA 1.344 7 residues pruned to eliminate duplicates Z: 7 5.094 1.744 0.901 0.584 0.500 0.500 N 1.157 7 residues pruned to eliminate duplicates Z: 7 5.380 1.910 0.426 0.393 0.667 0.500 CB 1.355 11 residues pruned to eliminate duplicates Z: 6 6.649 1.685 0.474 0.626 0.800 0.400 CB 1.329 6 residues pruned to eliminate duplicates Z: 9 6.613 1.842 0.395 0.493 0.875 0.500 CB 1.048 9 residues pruned to eliminate duplicates Z: 11 4.022 1.748 0.142 0.201 0.800 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 8 4.142 1.880 0.116 0.254 0.857 0.714 CB 1.154 8 residues pruned to eliminate duplicates Z: 8 2.267 1.603 -0.135 0.200 0.857 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 8 3.323 1.848 0.065 0.346 0.857 0.286 CB 0.879 8 residues pruned to eliminate duplicates Z: 7 2.119 1.590 0.207 0.403 0.833 0.333 N 0.599 7 residues pruned to eliminate duplicates Z: 7 4.702 1.596 0.305 0.393 0.833 0.167 N 1.238 5 residues pruned to eliminate duplicates Z: 8 7.361 1.750 0.503 0.740 0.857 0.857 N 0.995 7 residues pruned to eliminate duplicates Z: 10 7.443 1.668 0.328 0.653 0.889 0.444 N 1.093 10 residues pruned to eliminate duplicates Z: 6 6.178 1.813 -0.008 0.721 1.000 0.600 N 1.258 6 residues pruned to eliminate duplicates Z: 7 8.352 2.017 0.142 0.698 1.000 0.500 N 1.236 6 residues pruned to eliminate duplicates Z: 9 7.869 1.690 0.305 0.565 1.000 0.375 CB 1.185 9 residues pruned to eliminate duplicates Z: 8 5.549 1.804 0.416 0.565 0.857 0.429 N 0.900 8 residues pruned to eliminate duplicates Z: 12 9.295 1.913 0.365 0.597 0.909 0.909 CB 1.076 12 residues pruned to eliminate duplicates Z: 11 8.150 2.018 0.213 0.448 1.000 0.400 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 11.695 1.985 0.322 0.572 1.000 0.545 CB 1.253 13 residues pruned to eliminate duplicates Z: 6 7.087 1.910 0.588 0.335 1.000 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 12 13.005 2.012 0.460 0.570 0.909 0.727 CB 1.372 11 residues pruned to eliminate duplicates Z: 6 5.862 1.693 0.582 0.330 1.000 0.600 CA 1.179 6 residues pruned to eliminate duplicates Z: 12 16.398 1.993 0.494 0.620 1.000 0.636 CB 1.482 17 residues pruned to eliminate duplicates Z: 6 4.736 1.906 -0.231 0.661 1.000 0.600 CB 1.245 Z: 7 6.731 1.844 0.222 0.712 0.833 0.500 N 1.207 6 residues pruned to eliminate duplicates Z: 7 8.259 1.878 0.614 0.596 0.833 0.333 CB 1.217 7 residues pruned to eliminate duplicates Z: 8 10.545 1.715 0.688 0.743 1.000 0.714 N 1.107 6 residues pruned to eliminate duplicates Z: 10 10.342 1.591 0.400 0.653 1.000 0.667 O 1.343 9 residues pruned to eliminate duplicates Z: 7 9.653 1.839 0.435 0.700 1.000 0.333 N 1.245 7 residues pruned to eliminate duplicates Z: 10 4.342 1.537 0.298 0.419 0.778 0.444 CB 1.016 10 residues pruned to eliminate duplicates Z: 6 5.381 1.633 1.121 0.410 1.000 0.400 N 0.764 6 residues pruned to eliminate duplicates Z: 6 3.302 1.694 0.316 0.258 0.800 0.400 N 1.092 Z: 9 6.247 1.515 0.609 0.524 0.875 0.625 N 1.012 15 residues pruned to eliminate duplicates Z: 6 2.795 1.775 0.246 0.617 0.600 0.400 CB 0.843 6 residues pruned to eliminate duplicates Z: 9 3.599 1.496 0.775 0.425 0.625 0.250 CB 0.829 6 residues pruned to eliminate duplicates Z: 6 9.579 1.804 0.989 0.525 0.800 0.600 O 1.456 Z: 8 12.434 2.040 0.405 0.652 0.857 0.571 N 1.661 Z: 7 9.857 1.950 0.722 0.498 1.000 1.000 CB 1.200 7 residues pruned to eliminate duplicates Z: 10 13.091 2.028 0.453 0.632 0.889 0.556 CB 1.472 17 residues pruned to eliminate duplicates Z: 6 9.033 1.853 0.334 0.828 1.000 1.000 CB 1.231 6 residues pruned to eliminate duplicates Z: 10 14.956 1.996 0.577 0.647 0.889 0.556 N 1.554 10 residues pruned to eliminate duplicates Z: 9 15.193 1.943 0.332 0.905 1.000 1.000 CB 1.477 10 residues pruned to eliminate duplicates Z: 12 10.486 1.836 0.465 0.775 0.818 0.818 CB 1.127 12 residues pruned to eliminate duplicates Z: 13 11.321 1.792 0.221 0.852 0.833 0.750 N 1.326 13 residues pruned to eliminate duplicates Z: 11 10.762 1.861 0.378 0.734 0.900 0.800 N 1.196 11 residues pruned to eliminate duplicates Z: 10 9.598 1.971 0.554 0.624 0.889 0.444 CB 1.045 10 residues pruned to eliminate duplicates Z: 8 10.260 2.154 0.363 0.761 0.857 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 9 8.309 1.954 0.306 0.745 0.750 0.625 N 1.234 9 residues pruned to eliminate duplicates Z: 9 14.820 2.202 0.422 0.820 0.875 0.625 CB 1.448 10 residues pruned to eliminate duplicates Z: 12 16.089 1.860 0.786 0.889 0.909 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 11 15.418 1.965 0.745 0.874 0.900 0.600 CB 1.150 10 residues pruned to eliminate duplicates Z: 10 15.208 2.115 0.580 0.879 0.889 0.778 CB 1.238 10 residues pruned to eliminate duplicates Z: 10 6.089 1.908 0.161 0.401 0.778 0.222 CB 1.308 10 residues pruned to eliminate duplicates Z: 8 11.919 1.906 0.314 0.724 1.000 0.571 CB 1.470 7 residues pruned to eliminate duplicates Z: 8 11.312 1.818 0.373 0.761 1.000 0.429 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 2.366 1.893 0.311 0.401 0.571 0.143 CB 0.699 8 residues pruned to eliminate duplicates Z: 8 7.712 1.887 0.476 0.542 0.857 0.429 CB 1.172 8 residues pruned to eliminate duplicates Z: 8 7.276 1.859 0.810 0.382 0.714 0.143 CB 1.298 Z: 7 8.079 1.936 0.388 0.559 0.833 0.500 O 1.390 8 residues pruned to eliminate duplicates Z: 10 7.173 1.500 0.401 0.692 0.889 0.444 O 1.074 10 residues pruned to eliminate duplicates Z: 8 5.155 1.647 0.102 0.698 1.000 0.143 CB 0.896 Z: 8 6.849 1.465 0.579 0.577 1.000 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 7 8.081 1.602 0.461 0.667 1.000 0.500 O 1.208 8 residues pruned to eliminate duplicates Z: 8 9.060 1.685 0.899 0.852 0.857 0.571 CB 0.924 6 residues pruned to eliminate duplicates Z: 10 8.310 1.554 0.620 0.795 0.889 0.667 CB 0.956 10 residues pruned to eliminate duplicates Z: 10 9.465 1.504 0.720 0.767 0.889 0.667 CB 1.083 10 residues pruned to eliminate duplicates Z: 17 8.642 1.796 0.307 0.602 0.812 0.500 CB 1.028 9 residues pruned to eliminate duplicates Z: 9 13.418 1.600 0.883 0.821 1.000 0.625 CB 1.193 9 residues pruned to eliminate duplicates Z: 13 13.945 1.564 0.767 0.875 1.000 0.833 CB 1.060 8 residues pruned to eliminate duplicates Z: 7 8.244 1.582 0.629 0.762 1.000 0.833 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 7.394 1.552 0.896 0.642 1.000 0.333 CB 0.898 7 residues pruned to eliminate duplicates 408 residues left after pruning, divided into chains as follows: A: 16 B: 6 C: 11 D: 12 E: 7 F: 16 G: 6 H: 6 I: 6 J: 9 K: 6 L: 6 M: 6 N: 6 O: 7 P: 8 Q: 9 R: 7 S: 6 T: 10 U: 10 V: 10 W: 8 X: 6 Y: 6 Z: 7 Z: 8 Z: 20 Z: 8 Z: 16 Z: 8 Z: 8 Z: 15 Z: 9 Z: 10 Z: 13 Z: 10 Z: 11 Z: 9 Z: 14 Z: 8 Z: 7 Z: 21 CC for partial structure against native data = 10.71 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.493, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.571, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.692 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.701 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6558 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1108 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.173 1.993 -0.050 0.490 1.000 0.571 CB 1.044 B: 11 8.359 1.973 0.273 0.294 0.900 0.600 N 1.472 C: 6 8.402 2.107 0.185 0.447 1.000 0.800 CB 1.590 D: 6 3.178 1.804 0.278 0.557 0.800 0.200 CB 0.729 E: 6 3.355 1.544 0.093 0.610 0.800 0.600 CA 1.002 F: 6 7.511 1.990 0.233 0.824 0.800 0.600 N 1.292 G: 10 9.472 1.872 0.678 0.464 0.778 0.556 N 1.341 10 residues pruned to eliminate duplicates H: 6 6.542 2.183 0.108 0.617 0.800 0.600 N 1.354 I: 20 10.842 1.965 0.430 0.302 0.684 0.526 CB 1.613 11 residues pruned to eliminate duplicates J: 10 6.445 1.858 0.644 0.489 0.778 0.667 CB 0.914 10 residues pruned to eliminate duplicates K: 7 5.521 1.982 0.183 0.608 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates L: 9 5.082 1.762 0.254 0.419 0.750 0.375 N 1.179 M: 6 5.876 2.015 0.091 0.522 1.000 0.600 CB 1.170 8 residues pruned to eliminate duplicates N: 13 8.988 1.764 0.323 0.480 0.917 0.333 CB 1.238 O: 8 10.335 1.780 0.529 0.475 1.000 0.429 CB 1.472 P: 8 12.312 2.074 0.442 0.599 1.000 0.286 N 1.416 5 residues pruned to eliminate duplicates Q: 9 4.898 1.911 0.148 0.370 0.750 0.375 N 1.209 R: 8 4.048 1.874 0.285 0.496 0.857 0.429 CB 0.744 S: 8 3.312 1.735 0.266 0.394 0.857 0.429 CB 0.744 T: 8 5.907 2.040 0.465 0.260 0.714 0.571 CB 1.376 U: 8 4.938 1.810 0.259 0.472 0.857 0.571 CB 0.984 7 residues pruned to eliminate duplicates V: 17 10.607 1.820 0.263 0.516 0.938 0.312 CB 1.211 13 residues pruned to eliminate duplicates W: 9 3.610 1.751 0.096 0.400 0.750 0.250 CB 0.985 9 residues pruned to eliminate duplicates X: 11 8.366 1.847 0.315 0.706 0.700 0.500 CB 1.291 Y: 6 5.326 1.512 0.561 0.435 1.000 0.600 O 1.080 Z: 7 4.226 1.801 0.282 0.832 0.833 0.500 CB 0.673 Z: 6 3.637 1.578 0.698 0.677 0.600 0.600 N 0.860 Z: 8 12.284 1.917 0.341 0.726 1.000 0.571 N 1.473 Z: 10 8.558 2.157 0.159 0.601 0.889 0.556 CB 1.166 Z: 6 2.139 1.499 0.088 0.314 0.600 0.400 N 1.201 6 residues pruned to eliminate duplicates Z: 10 8.985 1.956 0.193 0.548 1.000 0.444 CB 1.224 10 residues pruned to eliminate duplicates Z: 6 6.170 1.897 0.743 0.535 0.800 0.600 CB 1.007 8 residues pruned to eliminate duplicates Z: 7 6.380 2.059 0.578 0.743 1.000 0.833 CB 0.645 Z: 9 6.001 1.527 0.432 0.745 0.875 0.750 CB 0.891 9 residues pruned to eliminate duplicates Z: 6 6.395 1.601 0.414 0.854 1.000 1.000 CB 0.933 Z: 6 5.138 1.823 0.287 0.496 1.000 0.600 CB 0.984 8 residues pruned to eliminate duplicates Z: 6 4.171 1.668 0.411 0.692 0.800 0.600 N 0.831 Z: 10 8.460 2.004 0.222 0.439 0.889 0.556 CB 1.380 6 residues pruned to eliminate duplicates Z: 7 4.126 1.937 0.216 0.653 0.833 0.667 CB 0.744 Z: 6 8.983 1.862 0.598 0.617 1.000 0.600 CB 1.208 4 residues pruned to eliminate duplicates Z: 6 15.382 1.961 0.676 0.836 1.000 1.000 N 1.566 Z: 6 5.464 1.644 0.568 0.832 1.000 0.800 CB 0.712 6 residues pruned to eliminate duplicates Z: 16 2.975 1.661 0.124 0.253 0.733 0.200 CB 0.745 Z: 9 2.889 1.567 0.299 0.226 0.750 0.250 CB 0.922 Z: 10 11.108 1.766 0.508 0.707 0.889 0.444 N 1.296 9 residues pruned to eliminate duplicates Z: 7 4.029 2.007 0.066 0.796 1.000 0.833 CB 0.593 Z: 6 4.182 1.818 0.521 0.603 0.800 0.800 CB 0.766 5 residues pruned to eliminate duplicates 9 1.828 1.535 0.089 0.302 0.625 0.250 CB 0.771 ? Z: 9 5.224 1.600 0.502 0.369 0.750 0.500 N 1.179 Z: 6 6.775 1.835 0.332 0.832 1.000 1.000 CB 0.931 Z: 8 2.715 1.550 0.182 0.404 0.857 0.714 CB 0.723 Z: 10 2.716 1.525 0.811 0.248 0.556 0.556 CB 0.788 8 residues pruned to eliminate duplicates Z: 18 6.133 1.700 0.433 0.298 0.647 0.471 CB 1.182 18 residues pruned to eliminate duplicates Z: 7 3.441 1.718 0.437 0.114 0.833 0.667 CB 1.112 Z: 7 3.364 1.388 0.101 0.364 1.000 0.500 N 1.040 Z: 8 5.225 1.866 0.208 0.424 0.714 0.286 N 1.329 8 residues pruned to eliminate duplicates Z: 6 4.459 1.738 0.698 0.622 0.800 0.400 CB 0.753 6 residues pruned to eliminate duplicates Z: 10 4.286 1.542 0.126 0.455 0.889 0.333 CB 0.969 Z: 6 3.104 2.032 0.047 0.734 1.000 1.000 CB 0.529 6 residues pruned to eliminate duplicates Z: 10 4.683 1.792 0.303 0.269 0.778 0.444 CB 1.117 7 1.983 1.560 0.360 0.239 0.500 0.333 CB 1.033 ? Z: 6 3.067 1.541 0.229 0.413 0.800 0.600 CB 0.992 Z: 7 2.135 1.587 -0.108 0.419 0.667 0.333 CB 1.005 Z: 6 9.334 1.842 0.435 0.839 0.800 0.600 O 1.474 6 residues pruned to eliminate duplicates Z: 9 5.483 2.132 0.420 0.533 0.750 0.625 CB 0.827 Z: 7 4.297 1.738 0.461 0.427 0.833 0.667 CB 0.894 Z: 6 2.958 1.437 0.533 0.337 0.800 0.600 CB 0.897 Z: 6 2.265 1.537 0.872 0.429 0.600 0.400 CB 0.632 Z: 8 9.122 1.990 0.298 0.527 1.000 0.714 CB 1.299 10 residues pruned to eliminate duplicates Z: 13 6.453 1.811 0.117 0.626 0.833 0.417 CB 0.981 9 residues pruned to eliminate duplicates Z: 7 9.716 1.592 0.819 0.821 0.833 0.667 N 1.245 Z: 6 3.672 1.546 0.640 0.478 0.800 0.400 N 0.828 Z: 7 4.074 1.797 0.316 0.235 0.667 0.667 O 1.436 Z: 9 5.303 1.428 0.478 0.499 0.875 0.625 CB 1.016 8 1.639 1.542 0.164 0.209 0.714 0.571 CB 0.682 ? Z: 9 7.419 1.941 0.282 0.454 0.750 0.750 N 1.472 9 residues pruned to eliminate duplicates Z: 11 4.214 1.773 0.126 0.382 0.800 0.600 CB 0.946 Z: 7 9.021 1.550 0.835 0.780 1.000 0.667 CA 1.011 Z: 6 3.844 1.378 0.480 0.295 1.000 0.800 CB 1.060 7 1.747 1.747 0.222 0.168 0.500 0.333 CB 0.999 ? Z: 8 9.793 1.887 0.701 0.632 1.000 0.857 CB 1.018 6 residues pruned to eliminate duplicates Z: 6 4.696 1.706 0.368 0.809 0.800 0.800 CB 0.859 Z: 7 10.905 1.739 0.712 0.692 1.000 0.833 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 4.188 1.448 0.608 0.359 0.750 0.500 CB 0.987 Z: 6 2.150 1.379 0.305 0.436 0.600 0.600 CB 0.952 Z: 7 4.900 1.443 0.550 0.393 1.000 0.667 N 1.002 Z: 6 6.306 1.827 0.582 0.451 0.800 0.600 CB 1.283 Z: 8 6.641 1.721 0.198 0.538 1.000 0.571 CB 1.173 Z: 10 4.666 1.489 0.211 0.315 1.000 0.556 N 1.058 Z: 7 3.160 1.776 -0.046 0.399 0.667 0.333 CB 1.271 Z: 7 2.094 1.499 0.170 0.406 0.833 0.333 CB 0.645 Z: 9 6.492 1.461 0.402 0.472 1.000 0.500 CA 1.153 6 1.767 1.697 0.125 0.295 0.800 0.400 CB 0.651 ? Z: 6 3.859 1.800 0.580 0.692 0.600 0.400 N 0.849 Z: 6 4.148 1.549 0.398 0.646 1.000 0.400 CB 0.748 Z: 6 4.258 1.843 0.295 0.425 1.000 0.400 CB 0.862 Z: 6 3.295 1.519 0.211 0.374 1.000 0.800 C 0.916 Z: 6 2.421 1.404 0.381 0.412 1.000 0.600 CB 0.612 Z: 6 4.870 1.623 0.147 0.725 0.800 0.600 CB 1.193 5 residues pruned to eliminate duplicates Z: 6 2.581 1.532 0.680 0.282 0.600 0.400 CB 0.956 Z: 11 3.403 1.602 0.484 0.390 0.700 0.400 CB 0.726 8 residues pruned to eliminate duplicates Z: 6 6.434 1.625 0.431 0.572 1.000 1.000 CB 1.154 Z: 7 4.857 1.820 0.275 0.539 0.833 0.667 CB 0.987 7 residues pruned to eliminate duplicates Z: 6 4.217 1.638 0.099 0.740 0.800 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 7 4.943 1.505 0.249 0.542 1.000 0.667 N 1.030 Z: 6 4.039 1.490 0.525 0.368 0.800 0.600 N 1.145 Z: 10 15.513 2.055 0.480 0.581 1.000 0.778 CB 1.572 14 residues pruned to eliminate duplicates Z: 6 3.013 1.091 0.707 0.719 0.800 0.400 N 0.742 Z: 7 5.100 1.698 0.114 0.744 1.000 0.833 CB 0.885 Z: 7 3.270 1.837 0.570 0.287 0.667 0.167 CB 0.883 5 residues pruned to eliminate duplicates Z: 7 2.757 1.878 0.320 0.806 1.000 0.667 CB 0.348 7 residues pruned to eliminate duplicates Z: 7 2.776 1.323 0.054 0.358 1.000 0.500 CB 0.948 7 1.497 1.174 0.487 0.256 0.667 0.500 CB 0.694 ? Z: 8 2.912 1.369 0.300 0.335 0.714 0.429 O 1.038 Z: 6 3.472 1.416 0.329 0.657 0.800 0.600 N 0.891 Z: 6 4.248 1.436 0.201 0.766 1.000 0.800 CB 0.870 Z: 11 4.328 1.337 0.576 0.310 0.800 0.400 CB 1.002 6 1.464 1.218 0.220 0.304 0.800 0.600 CB 0.685 ? Z: 6 6.225 1.328 1.389 0.719 1.000 0.800 CB 0.720 Z: 10 3.785 1.639 0.390 0.284 0.667 0.444 CB 1.059 Z: 15 9.240 1.766 0.543 0.405 0.857 0.500 N 1.168 15 residues pruned to eliminate duplicates Z: 7 4.860 1.474 0.556 0.645 0.667 0.333 N 1.133 Z: 7 3.056 1.460 0.198 0.386 0.833 0.333 CB 0.965 Z: 6 2.568 1.425 0.885 0.360 0.600 0.400 CB 0.828 Z: 11 7.541 1.737 0.521 0.518 0.900 0.600 CB 0.985 16 residues pruned to eliminate duplicates Z: 7 4.655 1.517 0.688 0.391 0.833 0.667 N 0.999 Z: 9 4.519 1.815 -0.216 0.467 1.000 0.625 CB 1.161 9 residues pruned to eliminate duplicates Z: 6 5.504 1.723 0.344 0.577 0.800 0.200 CA 1.233 Z: 7 2.804 1.416 0.088 0.464 0.833 0.333 O 0.924 Z: 6 4.057 1.219 0.613 0.571 1.000 0.400 CB 0.862 Z: 6 2.322 1.654 -0.225 0.440 0.800 0.400 CB 1.077 Z: 6 2.798 1.475 0.175 0.453 0.800 0.600 CB 0.948 Z: 7 3.340 1.338 0.278 0.551 0.667 0.500 N 1.139 Z: 11 5.819 1.663 0.202 0.429 0.800 0.500 CB 1.239 8 residues pruned to eliminate duplicates Z: 6 4.298 1.632 1.246 0.315 0.800 0.600 CB 0.804 Z: 7 2.601 1.194 0.236 0.366 0.833 0.500 O 0.996 Z: 6 6.366 1.690 0.591 0.578 1.000 0.800 CB 0.983 6 residues pruned to eliminate duplicates Z: 12 9.643 1.744 0.247 0.678 0.909 0.727 CA 1.248 Z: 6 3.667 1.194 0.290 0.785 1.000 0.800 O 0.828 Z: 7 4.443 1.350 0.181 0.640 1.000 0.333 O 0.998 Z: 7 3.172 1.338 0.272 0.235 1.000 0.333 CB 1.035 Z: 6 5.257 1.333 0.832 0.596 1.000 0.400 CB 0.878 Z: 6 2.982 1.400 0.462 0.297 0.800 0.600 CA 1.022 Z: 7 2.539 1.468 0.259 0.626 0.833 0.333 CB 0.597 6 1.985 1.288 0.538 0.575 0.800 0.600 CB 0.521 ? Z: 9 3.265 1.700 0.524 0.215 0.625 0.125 CB 0.998 Z: 6 2.834 1.565 0.661 0.287 0.600 0.400 CB 1.033 Z: 10 8.428 1.585 0.494 0.772 1.000 0.667 CB 0.933 11 residues pruned to eliminate duplicates Z: 8 4.366 1.339 0.391 0.435 0.857 0.286 N 1.105 Z: 7 2.847 1.529 0.474 0.341 0.667 0.500 N 0.920 Z: 9 3.609 1.603 -0.022 0.391 1.000 0.375 CB 0.913 Z: 6 2.551 1.121 0.771 0.469 0.800 0.600 N 0.741 Z: 7 2.618 1.358 0.796 0.830 1.000 0.833 CB 0.329 Z: 6 3.641 1.343 0.814 0.605 1.000 0.400 CB 0.604 Z: 15 4.160 1.477 0.464 0.093 0.714 0.357 N 1.212 Z: 8 2.138 1.191 0.599 0.341 0.857 0.571 CB 0.589 Z: 8 2.850 1.379 0.074 0.357 1.000 0.429 O 0.848 Z: 7 2.042 1.241 0.296 0.250 0.833 0.333 CB 0.830 Z: 8 2.231 1.544 0.597 0.212 0.714 0.571 N 0.672 7 residues pruned to eliminate duplicates Z: 12 15.005 1.844 0.332 0.723 1.000 0.727 CB 1.506 24 residues pruned to eliminate duplicates 9 1.827 1.335 0.293 0.248 0.750 0.250 CB 0.668 ? Z: 6 2.445 1.785 0.580 0.136 0.600 0.400 CB 1.016 Z: 9 6.972 1.830 0.616 0.315 0.750 0.500 N 1.364 7 residues pruned to eliminate duplicates Z: 10 2.234 1.316 0.219 0.187 0.778 0.444 N 0.869 Z: 9 3.981 1.338 0.249 0.440 1.000 0.500 N 0.896 Z: 10 3.510 1.409 0.120 0.279 0.889 0.556 CB 1.070 Z: 6 3.689 1.408 0.451 0.516 1.000 0.600 CB 0.795 Z: 8 7.209 2.135 0.119 0.525 0.857 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 6 5.212 1.195 0.894 0.730 1.000 0.600 N 0.838 Z: 7 2.152 1.151 0.164 0.381 1.000 0.833 CB 0.744 Z: 8 4.880 1.798 0.651 0.374 0.714 0.286 CB 0.995 Z: 9 6.029 2.033 0.170 0.240 0.875 0.625 N 1.385 8 residues pruned to eliminate duplicates Z: 8 4.053 1.457 0.149 0.435 0.857 0.429 CA 1.142 Z: 6 6.128 1.288 1.345 0.489 1.000 0.600 CB 0.917 Z: 6 3.430 1.631 0.141 0.467 0.800 0.600 CB 1.065 Z: 6 2.802 1.648 0.707 0.333 0.800 0.600 CB 0.668 Z: 7 4.005 1.435 0.578 0.498 1.000 0.333 CB 0.724 Z: 14 3.398 1.634 0.270 0.217 0.846 0.462 CB 0.748 6 0.702 1.186 -0.074 0.127 0.600 0.400 C 0.759 ? Z: 11 12.390 1.793 0.437 0.690 0.900 0.600 N 1.420 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.537 1.449 0.037 0.291 0.800 0.800 N 1.192 Z: 6 3.584 1.672 0.356 0.299 0.800 0.600 CB 1.107 6 residues pruned to eliminate duplicates Z: 7 5.172 1.486 0.690 0.544 0.833 0.667 CB 0.966 6 residues pruned to eliminate duplicates Z: 7 3.241 1.281 0.468 0.362 0.833 0.167 N 0.979 Z: 7 3.494 1.375 0.888 0.296 0.667 0.333 N 1.036 6 residues pruned to eliminate duplicates Z: 6 3.929 1.535 0.030 0.618 1.000 0.600 CB 0.994 6 residues pruned to eliminate duplicates Z: 8 5.251 1.998 -0.002 0.457 0.714 0.429 N 1.456 8 residues pruned to eliminate duplicates Z: 6 12.088 2.220 0.187 0.701 1.000 0.600 N 1.708 8 residues pruned to eliminate duplicates Z: 6 6.576 1.559 0.535 0.732 1.000 0.600 CA 0.998 Z: 6 2.996 1.483 0.212 0.336 1.000 0.000 CB 0.891 Z: 7 2.765 1.532 0.170 0.375 0.667 0.167 CB 1.079 6 residues pruned to eliminate duplicates Z: 6 5.098 1.637 0.193 0.673 1.000 0.400 CB 0.995 7 residues pruned to eliminate duplicates Z: 7 9.532 1.794 0.686 0.567 0.833 0.333 N 1.447 Z: 6 10.366 2.001 0.320 0.489 1.000 0.600 CB 1.774 6 residues pruned to eliminate duplicates Z: 6 2.616 1.508 -0.001 0.332 0.800 0.400 N 1.167 Z: 7 4.024 1.333 0.764 0.478 0.833 0.500 O 0.857 Z: 9 8.007 1.443 0.584 0.480 1.000 0.250 N 1.264 7 residues pruned to eliminate duplicates Z: 7 3.503 1.345 0.560 0.530 0.833 0.333 N 0.794 Z: 12 4.904 1.626 0.146 0.421 0.818 0.455 CB 1.053 Z: 11 4.331 1.695 -0.023 0.440 0.900 0.500 CB 0.977 11 residues pruned to eliminate duplicates Z: 8 7.588 1.837 0.406 0.350 1.000 0.286 CB 1.307 10 residues pruned to eliminate duplicates Z: 6 4.393 1.674 -0.119 0.679 1.000 0.600 O 1.130 Z: 6 3.857 1.420 0.551 0.442 1.000 0.600 N 0.831 7 residues pruned to eliminate duplicates Z: 7 4.200 1.807 0.063 0.435 0.833 0.333 CB 1.145 Z: 6 7.645 1.948 0.480 0.449 1.000 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 7.489 1.914 0.661 0.326 1.000 0.400 N 1.274 6 residues pruned to eliminate duplicates Z: 7 10.383 1.824 0.707 0.413 1.000 0.500 CB 1.492 6 residues pruned to eliminate duplicates Z: 7 8.547 1.986 0.844 0.278 1.000 0.667 CB 1.225 12 residues pruned to eliminate duplicates Z: 6 5.046 1.480 1.028 0.486 0.800 0.800 CB 0.953 5 residues pruned to eliminate duplicates Z: 7 6.433 1.631 0.439 0.834 0.833 0.667 CB 1.006 7 residues pruned to eliminate duplicates Z: 8 5.406 1.465 0.507 0.716 1.000 0.571 CB 0.761 8 residues pruned to eliminate duplicates Z: 8 4.766 1.541 0.522 0.733 0.857 0.714 CB 0.727 8 residues pruned to eliminate duplicates Z: 7 6.670 1.750 0.434 0.740 1.000 0.833 CB 0.875 7 residues pruned to eliminate duplicates Z: 6 2.844 1.472 0.900 0.465 0.600 0.200 CB 0.785 Z: 6 3.254 1.457 0.453 0.286 0.800 0.200 O 1.093 Z: 7 5.346 1.593 0.243 0.477 1.000 1.000 N 1.128 6 residues pruned to eliminate duplicates Z: 8 8.230 1.816 0.444 0.676 1.000 0.714 CB 1.009 Z: 7 14.533 1.903 0.721 0.801 1.000 0.833 CB 1.393 14 residues pruned to eliminate duplicates Z: 6 17.962 2.031 0.980 0.795 1.000 0.600 CB 1.543 7 residues pruned to eliminate duplicates Z: 6 18.176 2.066 0.982 0.848 1.000 0.800 CB 1.472 6 residues pruned to eliminate duplicates Z: 8 11.025 1.808 0.783 0.578 1.000 0.429 CB 1.199 8 residues pruned to eliminate duplicates Z: 6 5.597 1.859 0.532 0.344 0.800 0.600 N 1.303 6 residues pruned to eliminate duplicates Z: 21 12.597 1.949 0.486 0.264 0.800 0.300 N 1.592 20 residues pruned to eliminate duplicates Z: 7 3.878 1.846 0.323 0.183 0.667 0.167 N 1.423 7 residues pruned to eliminate duplicates Z: 20 9.177 1.929 0.536 0.207 0.684 0.421 CB 1.469 20 residues pruned to eliminate duplicates Z: 13 6.484 1.995 0.126 0.236 0.750 0.333 N 1.508 13 residues pruned to eliminate duplicates Z: 18 11.041 2.095 0.251 0.254 0.765 0.353 N 1.772 18 residues pruned to eliminate duplicates Z: 7 4.484 2.100 0.255 0.317 0.500 0.333 CB 1.700 7 residues pruned to eliminate duplicates Z: 9 6.839 1.987 0.512 0.318 0.625 0.250 CB 1.574 9 residues pruned to eliminate duplicates Z: 11 6.857 1.820 0.501 0.255 0.700 0.400 O 1.502 9 residues pruned to eliminate duplicates Z: 6 2.678 1.440 0.085 0.510 0.800 0.400 CB 0.949 Z: 8 9.293 1.946 0.169 0.584 0.857 0.714 O 1.661 7 residues pruned to eliminate duplicates Z: 7 11.478 2.211 0.886 0.260 1.000 0.167 N 1.477 7 residues pruned to eliminate duplicates Z: 7 5.618 1.732 0.270 0.606 1.000 1.000 CB 0.943 Z: 7 3.073 1.326 0.485 0.457 0.667 0.500 CB 0.999 Z: 8 7.419 1.851 0.605 0.564 0.714 0.571 O 1.242 6 residues pruned to eliminate duplicates Z: 7 8.865 2.118 0.595 0.574 0.667 0.500 CB 1.495 7 residues pruned to eliminate duplicates Z: 6 9.533 2.066 0.723 0.441 0.800 0.200 N 1.590 6 residues pruned to eliminate duplicates Z: 8 4.589 1.801 0.483 0.335 0.714 0.286 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 3.132 1.352 0.480 0.458 0.714 0.286 CB 0.864 Z: 6 2.427 1.510 0.331 0.519 0.800 0.400 N 0.663 6 residues pruned to eliminate duplicates Z: 7 7.040 1.634 0.412 0.552 1.000 0.167 N 1.184 8 residues pruned to eliminate duplicates Z: 10 13.412 1.952 0.388 0.829 0.889 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 10 10.467 1.970 0.354 0.833 0.778 0.778 CB 1.262 10 residues pruned to eliminate duplicates Z: 9 6.326 1.988 0.346 0.370 0.875 0.375 CB 1.098 9 residues pruned to eliminate duplicates Z: 8 9.857 2.113 0.457 0.718 0.714 0.429 N 1.391 8 residues pruned to eliminate duplicates Z: 10 10.849 1.969 0.405 0.578 0.889 0.444 CB 1.364 10 residues pruned to eliminate duplicates Z: 13 11.219 1.847 0.488 0.747 0.917 0.750 CB 1.031 18 residues pruned to eliminate duplicates Z: 9 10.433 1.887 0.376 0.857 1.000 1.000 CB 1.047 9 residues pruned to eliminate duplicates Z: 14 11.870 1.781 0.625 0.601 0.923 0.615 CB 1.119 14 residues pruned to eliminate duplicates Z: 11 12.616 1.852 0.511 0.802 1.000 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 7 3.643 1.722 0.715 0.321 0.833 0.333 CB 0.736 7 residues pruned to eliminate duplicates Z: 6 3.866 1.450 0.297 0.601 0.800 0.200 N 1.044 3 residues pruned to eliminate duplicates Z: 13 15.056 1.838 0.566 0.798 1.000 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 8 3.399 1.576 0.162 0.480 0.857 0.571 CB 0.835 8 residues pruned to eliminate duplicates Z: 9 7.012 1.949 0.848 0.374 0.625 0.125 CB 1.260 6 residues pruned to eliminate duplicates Z: 8 11.233 1.987 0.777 0.556 0.857 0.429 CA 1.329 12 residues pruned to eliminate duplicates Z: 8 8.536 1.916 0.798 0.516 0.714 0.429 CB 1.291 8 residues pruned to eliminate duplicates Z: 10 10.942 1.598 1.080 0.546 0.889 0.333 N 1.180 16 residues pruned to eliminate duplicates Z: 6 9.286 1.718 1.283 0.772 0.800 0.400 N 1.040 6 residues pruned to eliminate duplicates Z: 10 10.522 1.670 0.684 0.648 0.889 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 13 7.582 1.826 0.273 0.428 0.833 0.500 N 1.218 14 residues pruned to eliminate duplicates Z: 8 8.497 1.978 0.081 0.661 0.857 0.714 N 1.509 8 residues pruned to eliminate duplicates Z: 8 4.453 1.917 0.210 0.491 0.714 0.143 N 1.025 8 residues pruned to eliminate duplicates Z: 8 6.995 2.209 0.025 0.512 0.714 0.571 CB 1.616 8 residues pruned to eliminate duplicates Z: 15 9.528 1.631 0.352 0.501 0.857 0.429 N 1.346 15 residues pruned to eliminate duplicates Z: 12 8.904 1.950 0.056 0.540 0.818 0.455 N 1.532 13 residues pruned to eliminate duplicates Z: 8 13.317 2.066 0.149 0.795 1.000 0.714 N 1.637 8 residues pruned to eliminate duplicates Z: 11 7.494 1.883 0.201 0.578 0.800 0.500 N 1.216 11 residues pruned to eliminate duplicates Z: 8 8.331 1.862 0.179 0.539 1.000 0.714 CA 1.381 9 residues pruned to eliminate duplicates Z: 17 8.910 1.825 0.360 0.355 0.875 0.500 CB 1.199 9 residues pruned to eliminate duplicates Z: 9 8.253 1.956 0.239 0.416 0.875 0.625 CB 1.502 9 residues pruned to eliminate duplicates Z: 9 7.133 2.099 0.421 0.280 0.750 0.500 CB 1.447 9 residues pruned to eliminate duplicates Z: 12 9.112 1.922 0.368 0.586 0.909 0.909 CB 1.059 12 residues pruned to eliminate duplicates Z: 8 9.845 2.018 0.473 0.416 1.000 0.571 CB 1.366 8 residues pruned to eliminate duplicates Z: 11 10.728 2.016 0.281 0.523 0.900 0.500 CA 1.427 23 residues pruned to eliminate duplicates Z: 6 3.958 1.537 0.730 0.393 1.000 0.800 CA 0.745 6 residues pruned to eliminate duplicates Z: 6 6.071 1.654 0.767 0.527 0.800 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 9 6.107 1.659 0.321 0.350 0.875 0.500 CA 1.326 Z: 6 8.464 1.931 0.403 0.594 0.800 0.800 N 1.597 9 residues pruned to eliminate duplicates Z: 10 11.158 1.595 0.538 0.757 0.889 0.778 N 1.357 6 residues pruned to eliminate duplicates Z: 8 8.210 1.656 0.375 0.555 0.857 0.714 O 1.508 8 residues pruned to eliminate duplicates Z: 11 10.494 1.645 0.340 0.620 1.000 0.900 N 1.344 19 residues pruned to eliminate duplicates Z: 10 11.750 1.743 0.389 0.762 0.889 0.778 CB 1.442 10 residues pruned to eliminate duplicates Z: 11 13.177 1.610 0.445 0.773 1.000 0.400 O 1.408 10 residues pruned to eliminate duplicates Z: 7 6.737 1.618 0.453 0.794 0.667 0.500 O 1.357 7 residues pruned to eliminate duplicates Z: 8 3.907 1.913 0.678 0.267 0.857 0.143 CB 0.699 Z: 7 4.874 1.772 0.479 0.731 0.833 0.500 CB 0.740 8 residues pruned to eliminate duplicates Z: 6 3.461 1.606 0.507 0.721 0.800 0.600 CB 0.655 6 residues pruned to eliminate duplicates Z: 15 6.258 1.597 0.729 0.311 0.786 0.143 CB 0.950 7 residues pruned to eliminate duplicates Z: 7 4.917 1.538 0.816 0.778 1.000 0.667 CB 0.563 7 residues pruned to eliminate duplicates Z: 16 5.578 1.862 0.244 0.237 0.867 0.400 CB 0.973 10 residues pruned to eliminate duplicates Z: 6 7.204 1.757 0.732 0.351 1.000 0.400 N 1.244 6 residues pruned to eliminate duplicates Z: 8 5.234 1.852 0.366 0.454 0.714 0.286 CB 1.148 8 residues pruned to eliminate duplicates Z: 8 7.949 1.954 0.373 0.523 0.714 0.429 CA 1.533 Z: 8 10.726 2.032 0.307 0.610 0.857 0.857 CB 1.604 23 residues pruned to eliminate duplicates Z: 8 11.863 1.940 0.651 0.542 1.000 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 10 11.307 1.937 0.539 0.596 0.889 0.556 N 1.298 10 residues pruned to eliminate duplicates Z: 12 9.740 1.787 0.569 0.492 0.818 0.545 CB 1.291 9 residues pruned to eliminate duplicates Z: 11 6.442 1.486 0.220 0.784 0.900 0.900 O 0.972 Z: 8 8.241 1.694 0.119 0.884 1.000 1.000 O 1.188 14 residues pruned to eliminate duplicates Z: 12 10.449 1.519 0.678 0.739 1.000 0.545 CB 0.998 11 residues pruned to eliminate duplicates Z: 8 11.235 1.703 0.577 0.795 1.000 0.857 CB 1.221 8 residues pruned to eliminate duplicates Z: 10 8.476 1.873 0.624 0.470 0.778 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 9 9.569 1.988 0.689 0.514 0.875 0.500 CB 1.136 10 residues pruned to eliminate duplicates Z: 8 6.805 1.964 0.305 0.853 0.857 0.571 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 5.490 2.072 -0.102 0.643 0.800 0.800 CB 1.444 6 residues pruned to eliminate duplicates Z: 8 7.158 2.091 0.536 0.768 0.857 0.571 CB 0.775 8 residues pruned to eliminate duplicates Z: 8 9.639 1.950 0.523 0.837 0.857 0.571 N 1.070 7 residues pruned to eliminate duplicates Z: 10 11.301 1.881 0.269 0.863 0.889 0.556 CB 1.303 9 residues pruned to eliminate duplicates Z: 12 8.168 1.735 0.507 0.737 0.818 0.636 CB 0.931 12 residues pruned to eliminate duplicates Z: 9 7.622 1.807 0.643 0.644 0.625 0.375 N 1.269 9 residues pruned to eliminate duplicates Z: 8 14.677 1.949 0.456 0.709 1.000 0.571 CB 1.617 8 residues pruned to eliminate duplicates Z: 7 9.306 1.999 0.107 0.667 1.000 0.333 N 1.470 7 residues pruned to eliminate duplicates Z: 8 11.638 1.969 0.182 0.715 1.000 0.714 N 1.555 8 residues pruned to eliminate duplicates Z: 11 8.365 1.783 0.145 0.458 1.000 0.300 CB 1.353 11 residues pruned to eliminate duplicates Z: 7 7.723 2.022 0.503 0.534 0.667 0.667 CB 1.505 Z: 6 8.796 2.130 0.528 0.584 0.800 0.400 O 1.395 6 residues pruned to eliminate duplicates Z: 10 5.459 1.713 0.567 0.289 0.667 0.222 O 1.289 7 residues pruned to eliminate duplicates Z: 7 7.621 1.846 0.250 0.653 1.000 0.500 O 1.169 10 residues pruned to eliminate duplicates Z: 6 2.975 1.694 0.423 0.534 0.800 0.200 O 0.667 7 residues pruned to eliminate duplicates Z: 6 3.272 1.774 -0.024 0.348 0.800 0.200 N 1.246 6 residues pruned to eliminate duplicates Z: 13 8.847 2.008 0.391 0.494 0.833 0.500 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 7.239 1.764 0.269 0.710 0.875 0.750 CB 1.080 9 residues pruned to eliminate duplicates Z: 7 4.870 1.499 0.415 0.552 1.000 0.333 N 0.891 7 residues pruned to eliminate duplicates Z: 15 8.916 2.087 0.172 0.582 0.857 0.643 CB 1.051 15 residues pruned to eliminate duplicates Z: 15 9.365 1.937 0.126 0.655 0.857 0.500 CB 1.159 15 residues pruned to eliminate duplicates Z: 16 13.281 1.879 0.326 0.598 0.933 0.667 CB 1.343 15 residues pruned to eliminate duplicates Z: 8 9.116 1.733 0.335 0.849 0.857 0.571 N 1.287 8 residues pruned to eliminate duplicates Z: 10 4.716 1.372 0.587 0.675 0.889 0.889 N 0.691 6 residues pruned to eliminate duplicates Z: 13 11.537 1.665 0.200 0.783 1.000 0.667 CB 1.299 13 residues pruned to eliminate duplicates Z: 8 4.009 1.524 0.718 0.675 0.857 0.571 CB 0.575 7 residues pruned to eliminate duplicates Z: 7 11.560 1.702 0.882 0.819 1.000 1.000 CB 1.117 8 residues pruned to eliminate duplicates 369 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 6 E: 6 F: 6 G: 10 H: 7 I: 7 J: 6 K: 7 L: 17 M: 10 N: 10 O: 6 P: 6 Q: 6 R: 7 S: 7 T: 9 U: 7 V: 6 W: 7 X: 7 Y: 21 Z: 7 Z: 7 Z: 8 Z: 7 Z: 15 Z: 9 Z: 11 Z: 13 Z: 10 Z: 6 Z: 12 Z: 16 Z: 8 Z: 6 Z: 23 Z: 8 CC for partial structure against native data = 10.18 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.500, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6510 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1096 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.835 2.029 0.773 0.559 0.667 0.667 CB 1.260 B: 8 7.617 2.031 0.437 0.531 0.857 0.571 CB 1.116 C: 13 11.007 2.105 0.291 0.476 0.833 0.583 CB 1.436 D: 11 7.114 1.888 0.270 0.284 0.900 0.400 CB 1.330 8 residues pruned to eliminate duplicates E: 6 6.032 1.969 0.421 0.341 0.800 0.600 CB 1.433 F: 6 10.573 2.039 0.844 0.449 0.800 0.600 O 1.657 G: 7 6.974 1.746 0.449 0.555 0.833 0.500 N 1.281 H: 10 7.716 2.107 0.336 0.342 0.778 0.556 CB 1.395 10 residues pruned to eliminate duplicates I: 14 10.419 2.016 0.180 0.540 0.923 0.538 CB 1.266 J: 8 6.367 1.980 0.413 0.328 0.857 0.571 CB 1.212 K: 7 8.322 1.849 0.795 0.386 0.833 0.667 CA 1.387 L: 15 11.426 1.961 0.257 0.587 1.000 0.357 CB 1.139 M: 6 6.357 2.161 -0.159 0.564 0.800 0.600 N 1.838 6 residues pruned to eliminate duplicates N: 12 9.276 1.750 0.322 0.677 0.909 0.636 CB 1.129 O: 9 8.489 2.096 0.451 0.581 1.000 0.625 CB 0.913 P: 7 8.127 1.854 0.744 0.370 0.833 0.333 CB 1.416 7 residues pruned to eliminate duplicates Q: 9 5.168 1.676 0.530 0.352 0.625 0.375 CB 1.339 R: 6 3.189 1.750 -0.212 0.504 1.000 0.800 CB 1.030 S: 6 4.850 2.008 0.034 0.670 1.000 0.800 CB 0.893 T: 6 7.310 1.424 0.634 0.721 1.000 0.800 N 1.150 U: 14 7.033 2.036 0.292 0.376 0.692 0.538 CB 1.223 14 residues pruned to eliminate duplicates V: 9 8.338 1.873 0.124 0.775 0.875 0.750 CB 1.254 9 residues pruned to eliminate duplicates W: 6 8.589 2.218 -0.062 0.789 1.000 0.800 CB 1.433 6 residues pruned to eliminate duplicates X: 7 4.932 1.793 0.305 0.637 1.000 1.000 CB 0.757 Y: 9 3.569 1.386 0.440 0.425 0.750 0.375 CB 0.911 Z: 7 9.044 1.939 0.781 0.532 0.833 0.333 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 8.214 2.069 0.328 0.554 0.800 0.800 CB 1.585 Z: 10 4.650 2.053 -0.063 0.569 0.889 0.556 CB 0.848 Z: 7 7.260 1.790 0.195 0.709 0.833 0.667 CB 1.375 7 residues pruned to eliminate duplicates Z: 7 5.338 1.810 0.323 0.532 0.833 0.500 CB 1.057 7 residues pruned to eliminate duplicates Z: 8 7.223 2.097 0.196 0.297 1.000 0.571 CB 1.365 Z: 8 5.403 1.964 -0.056 0.410 0.857 0.429 CB 1.412 8 residues pruned to eliminate duplicates Z: 11 8.220 2.154 0.148 0.444 0.900 0.300 CB 1.237 8 residues pruned to eliminate duplicates Z: 6 6.650 1.445 1.062 0.607 0.800 0.400 CA 1.126 Z: 9 3.542 2.031 -0.227 0.610 0.875 0.375 CB 0.821 Z: 9 8.495 1.757 0.525 0.761 0.750 0.500 N 1.185 Z: 6 6.055 1.871 0.334 0.369 0.800 0.400 N 1.560 6 residues pruned to eliminate duplicates Z: 11 7.065 1.997 0.237 0.435 0.900 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 12 3.986 1.481 0.463 0.327 0.909 0.455 CB 0.738 Z: 7 6.496 2.165 -0.129 0.609 1.000 0.667 CB 1.268 7 residues pruned to eliminate duplicates 7 1.863 1.562 -0.062 0.326 0.667 0.167 CB 0.942 ? Z: 8 7.738 1.636 0.593 0.620 0.857 0.571 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 7.866 1.732 0.557 0.632 0.833 0.833 CB 1.262 Z: 6 2.856 1.443 0.326 0.660 0.600 0.600 CB 0.959 6 residues pruned to eliminate duplicates Z: 6 12.794 1.955 0.525 0.871 1.000 1.000 CB 1.399 3 residues pruned to eliminate duplicates Z: 8 4.932 1.856 -0.080 0.548 1.000 0.429 CB 1.042 Z: 6 6.485 2.011 0.371 0.506 1.000 0.400 CB 1.045 9 residues pruned to eliminate duplicates Z: 10 4.022 1.774 0.109 0.501 0.778 0.444 CB 0.875 Z: 6 5.564 1.602 0.312 0.868 1.000 1.000 CB 0.865 6 residues pruned to eliminate duplicates Z: 8 3.474 1.515 0.165 0.441 0.714 0.429 O 1.107 Z: 7 5.016 1.452 0.428 0.753 1.000 0.667 CB 0.789 7 residues pruned to eliminate duplicates 6 1.257 1.565 0.791 0.242 0.400 0.200 O 0.676 ? Z: 17 9.822 1.923 0.512 0.473 0.812 0.500 CB 1.068 9 residues pruned to eliminate duplicates Z: 10 7.496 1.719 1.110 0.818 0.889 0.667 CB 0.588 9 residues pruned to eliminate duplicates Z: 6 3.478 1.842 -0.094 0.440 0.800 0.800 CB 1.239 Z: 10 2.163 1.464 0.384 0.211 0.889 0.333 CB 0.563 Z: 6 2.817 1.396 0.537 0.326 1.000 0.600 N 0.711 6 0.791 1.408 0.288 0.335 0.600 0.400 CB 0.389 ? Z: 8 2.535 1.601 0.803 0.212 0.571 0.286 CB 0.816 Z: 6 3.215 1.884 0.325 0.580 0.800 0.600 CB 0.667 Z: 7 5.165 2.059 -0.193 0.826 1.000 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 13 5.525 1.569 0.685 0.216 0.750 0.417 CB 1.124 Z: 9 5.152 1.739 0.235 0.530 0.875 0.375 CB 0.941 Z: 6 3.117 1.432 0.384 0.658 0.800 0.400 N 0.760 Z: 9 5.653 1.793 0.369 0.406 0.750 0.625 CB 1.197 Z: 6 9.060 1.827 0.714 0.725 0.800 0.600 CB 1.320 Z: 13 11.738 2.085 0.139 0.540 1.000 0.500 CB 1.372 14 residues pruned to eliminate duplicates Z: 6 4.003 1.828 0.017 0.658 0.800 0.200 CB 1.040 Z: 7 3.580 2.141 0.290 0.874 0.833 0.667 CB 0.462 Z: 6 2.480 1.505 0.444 0.430 0.600 0.400 N 0.914 Z: 6 5.525 1.642 0.110 0.700 1.000 0.600 CB 1.130 Z: 8 3.823 1.632 0.236 0.453 0.714 0.429 CB 1.053 Z: 6 2.899 1.331 0.753 0.651 0.600 0.400 N 0.805 6 0.560 1.194 0.761 0.338 1.000 0.600 CB 0.142 ? Z: 12 6.401 1.716 0.143 0.315 0.818 0.455 CB 1.475 6 residues pruned to eliminate duplicates Z: 7 5.695 1.740 0.589 0.252 0.833 0.333 CB 1.342 Z: 7 2.118 1.404 0.484 0.263 0.667 0.500 CB 0.816 Z: 8 7.508 1.691 0.084 0.800 1.000 0.857 CB 1.191 Z: 9 5.498 1.689 0.311 0.594 0.750 0.375 N 1.070 10 residues pruned to eliminate duplicates 6 1.895 1.475 0.040 0.328 0.600 0.400 CB 1.113 ? Z: 12 7.338 1.580 0.616 0.369 0.818 0.545 N 1.218 7 1.222 1.532 -0.116 0.283 0.667 0.500 N 0.706 ? Z: 11 6.563 2.109 0.189 0.371 0.800 0.400 CB 1.187 11 residues pruned to eliminate duplicates Z: 8 7.315 1.466 0.491 0.785 1.000 0.857 N 0.984 7 0.915 1.483 0.833 0.282 0.833 0.500 CB 0.211 ? Z: 6 3.212 1.013 0.555 0.784 1.000 0.800 CB 0.710 7 1.992 1.362 0.073 0.401 0.833 0.333 N 0.741 ? Z: 6 3.649 1.205 1.115 0.709 1.000 0.600 CB 0.530 Z: 8 4.560 1.686 -0.032 0.625 0.857 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 7 4.469 1.562 0.318 0.447 0.667 0.500 N 1.404 Z: 8 5.918 1.487 0.726 0.738 0.857 0.857 CB 0.821 Z: 17 12.000 2.126 0.332 0.317 0.875 0.500 CB 1.481 13 residues pruned to eliminate duplicates Z: 17 8.352 1.924 0.367 0.278 0.938 0.375 CB 1.088 16 residues pruned to eliminate duplicates Z: 6 5.030 1.787 0.531 0.219 0.800 0.600 N 1.428 6 1.776 1.251 0.842 0.625 1.000 0.600 N 0.306 ? Z: 10 6.283 1.828 0.006 0.632 0.889 0.444 CB 1.131 8 residues pruned to eliminate duplicates Z: 9 5.124 1.704 0.134 0.499 0.875 0.625 CB 1.073 6 1.347 1.334 0.337 0.518 0.600 0.200 CB 0.553 ? Z: 6 2.336 1.542 0.062 0.280 0.800 0.400 CB 1.022 Z: 8 5.066 1.575 0.829 0.355 0.714 0.429 O 1.088 Z: 8 8.959 1.914 0.234 0.718 0.857 0.571 N 1.373 8 residues pruned to eliminate duplicates Z: 6 6.659 1.976 0.440 0.583 0.800 0.800 CB 1.208 Z: 6 3.948 1.413 0.304 0.578 0.800 0.800 C 1.111 Z: 7 5.928 1.565 0.588 0.497 1.000 0.667 CB 0.977 6 1.678 1.391 0.090 0.329 0.600 0.400 CB 0.996 ? Z: 13 4.187 1.824 -0.179 0.378 0.750 0.333 CB 1.225 9 residues pruned to eliminate duplicates Z: 9 6.826 1.859 0.647 0.262 0.750 0.375 CB 1.380 9 residues pruned to eliminate duplicates Z: 7 7.705 1.890 0.712 0.725 0.833 0.833 CB 0.952 7 residues pruned to eliminate duplicates Z: 17 9.267 1.819 0.540 0.442 0.812 0.375 CB 1.080 13 residues pruned to eliminate duplicates 6 0.892 1.526 0.335 0.299 0.400 0.400 CB 0.613 ? Z: 10 5.245 1.451 0.248 0.614 0.889 0.667 N 0.975 10 residues pruned to eliminate duplicates Z: 8 3.258 1.430 0.456 0.413 0.857 0.571 N 0.756 Z: 7 4.562 1.574 0.636 0.635 0.833 0.500 N 0.765 Z: 6 2.941 1.316 0.282 0.563 0.800 0.600 CB 0.916 Z: 14 6.439 1.584 0.445 0.263 0.923 0.231 CB 1.107 Z: 6 2.288 1.374 0.444 0.540 0.800 0.600 CB 0.620 Z: 8 4.332 1.229 0.590 0.551 0.857 0.571 CB 0.930 Z: 10 2.912 1.432 0.666 0.175 0.667 0.333 CB 0.905 Z: 10 3.054 1.584 -0.016 0.371 0.778 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 6 2.904 1.233 0.537 0.344 0.800 0.600 N 1.015 Z: 7 3.371 1.732 0.480 0.267 0.667 0.333 CB 1.050 Z: 15 6.482 1.536 0.364 0.361 0.786 0.357 CB 1.222 Z: 14 7.491 1.936 0.301 0.411 0.846 0.615 CB 1.070 7 residues pruned to eliminate duplicates Z: 6 3.567 1.838 0.403 0.374 0.800 0.400 CB 0.884 Z: 13 11.745 1.875 0.572 0.506 0.917 0.667 N 1.248 17 residues pruned to eliminate duplicates Z: 7 5.222 1.432 0.968 0.619 0.667 0.333 N 1.014 Z: 6 3.440 1.292 0.454 0.559 1.000 0.600 CB 0.773 Z: 6 2.385 1.295 0.211 0.486 0.800 0.600 CB 0.862 Z: 8 4.234 1.920 0.238 0.202 0.714 0.429 CB 1.343 Z: 9 6.521 1.637 0.459 0.604 0.750 0.625 N 1.166 6 residues pruned to eliminate duplicates Z: 7 2.112 1.332 0.440 0.267 0.667 0.500 O 0.880 Z: 7 4.621 1.530 0.127 0.771 0.833 0.667 CB 1.033 Z: 7 3.707 1.787 0.152 0.545 1.000 0.500 CB 0.704 7 1.949 1.677 -0.071 0.302 0.833 0.667 CB 0.764 ? Z: 11 4.333 1.748 0.112 0.436 0.900 0.400 CB 0.836 Z: 8 5.677 1.751 0.166 0.559 0.857 0.571 CB 1.158 6 residues pruned to eliminate duplicates Z: 7 10.578 1.887 0.861 0.494 0.833 0.667 N 1.484 Z: 7 4.059 1.400 0.511 0.374 0.833 0.667 N 1.077 Z: 7 6.758 1.418 0.899 0.456 0.833 0.333 N 1.285 Z: 16 11.347 1.823 0.536 0.440 0.933 0.733 CB 1.193 14 residues pruned to eliminate duplicates 6 1.141 1.092 0.309 0.294 0.800 0.400 CB 0.562 ? Z: 10 4.077 1.546 0.137 0.561 0.778 0.556 N 0.936 Z: 11 3.512 1.433 0.550 0.208 0.700 0.500 N 1.009 Z: 6 9.658 1.905 0.608 0.652 1.000 0.600 N 1.224 6 residues pruned to eliminate duplicates 6 1.606 1.316 0.228 0.358 0.600 0.400 CB 0.862 ? Z: 8 4.735 1.524 0.600 0.206 0.857 0.429 CB 1.214 Z: 8 5.403 1.715 0.354 0.487 0.714 0.429 O 1.248 8 residues pruned to eliminate duplicates 6 1.395 1.374 -0.250 0.631 0.800 0.400 CB 0.669 ? Z: 7 7.417 1.852 0.269 0.514 0.833 0.833 CB 1.526 Z: 7 11.821 1.756 1.149 0.630 1.000 0.667 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 4.183 1.472 0.709 0.443 0.714 0.286 N 0.933 Z: 6 2.408 1.551 0.315 0.559 0.800 0.600 CB 0.623 Z: 9 2.907 1.294 0.552 0.181 0.750 0.375 CB 1.002 Z: 8 5.835 1.728 0.258 0.541 1.000 0.429 CB 0.975 7 residues pruned to eliminate duplicates Z: 6 5.153 1.433 0.412 0.730 0.800 0.400 CA 1.158 Z: 6 2.231 1.215 0.265 0.773 1.000 0.800 CB 0.510 Z: 7 5.813 1.477 0.829 0.661 0.833 0.667 O 0.908 7 residues pruned to eliminate duplicates 6 1.741 1.411 0.222 0.314 0.800 0.400 CB 0.693 ? Z: 10 5.641 1.795 0.177 0.482 0.778 0.667 CB 1.166 Z: 8 2.190 1.388 0.326 0.357 0.714 0.571 CB 0.735 Z: 13 3.324 1.263 0.449 0.348 0.667 0.333 N 0.928 Z: 6 2.416 1.378 0.489 0.266 0.800 0.400 N 0.859 Z: 7 4.004 1.338 0.669 0.300 0.833 0.333 O 1.097 Z: 8 3.648 1.519 0.945 0.342 0.714 0.429 CB 0.776 Z: 7 3.288 1.481 0.527 0.408 0.833 0.667 CB 0.784 Z: 7 2.163 1.343 0.071 0.496 0.833 0.500 CB 0.739 Z: 9 6.425 1.925 -0.012 0.598 0.875 0.750 CB 1.243 9 residues pruned to eliminate duplicates Z: 6 2.814 1.355 0.323 0.414 1.000 0.600 CB 0.768 Z: 6 2.107 1.072 0.607 0.705 1.000 0.600 CB 0.454 Z: 6 5.594 1.457 0.353 0.828 1.000 0.800 N 0.955 Z: 11 3.052 1.549 0.397 0.181 0.700 0.400 CB 0.936 Z: 7 2.545 1.385 0.090 0.484 0.833 0.333 O 0.840 7 1.262 1.310 0.031 0.257 0.500 0.333 CB 1.008 ? Z: 6 4.633 1.563 0.613 0.392 0.800 0.400 N 1.151 8 1.483 1.474 0.060 0.393 0.714 0.429 CB 0.562 ? 7 1.766 1.481 0.107 0.402 0.667 0.667 CB 0.731 ? Z: 11 9.145 2.071 -0.028 0.681 1.000 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 7 2.942 1.432 0.308 0.249 0.833 0.500 N 1.026 Z: 10 3.519 1.500 0.392 0.345 0.667 0.444 N 0.997 Z: 7 2.835 1.368 0.478 0.422 0.833 0.333 N 0.745 Z: 6 2.456 1.457 0.598 0.453 0.600 0.600 CB 0.825 Z: 6 2.670 1.474 0.540 0.241 0.600 0.600 C 1.182 6 residues pruned to eliminate duplicates 7 1.635 1.286 0.144 0.259 0.833 0.500 CB 0.717 ? 6 1.829 1.333 -0.181 0.422 1.000 0.800 O 0.813 ? Z: 7 4.103 1.467 0.334 0.648 1.000 0.500 CB 0.745 Z: 6 3.002 1.357 0.439 0.427 0.800 0.400 CA 0.927 Z: 11 7.766 1.988 0.408 0.374 0.800 0.300 CB 1.254 7 residues pruned to eliminate duplicates Z: 6 2.256 1.484 0.586 0.482 0.800 0.600 CB 0.546 Z: 6 2.282 1.170 0.479 0.757 1.000 0.800 N 0.469 Z: 11 3.976 1.663 0.391 0.239 0.800 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 6 5.174 1.571 1.158 0.368 0.600 0.400 CB 1.311 Z: 11 6.830 1.935 0.370 0.310 0.700 0.500 CB 1.437 11 residues pruned to eliminate duplicates Z: 6 2.318 1.262 0.114 0.475 1.000 0.600 CB 0.757 Using tripeptides from previous cycle as seeds Z: 8 7.556 1.624 0.301 0.834 1.000 0.714 CB 1.012 Z: 8 6.089 1.651 0.053 0.781 0.857 0.571 O 1.205 8 residues pruned to eliminate duplicates Z: 10 5.031 1.707 0.194 0.454 0.667 0.667 N 1.294 10 residues pruned to eliminate duplicates Z: 11 7.446 1.752 0.209 0.530 0.900 0.600 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 4.131 1.440 0.536 0.334 0.800 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 6 4.544 1.754 0.209 0.302 1.000 0.400 CB 1.196 Z: 6 2.469 1.332 0.556 0.492 1.000 0.600 N 0.536 6 residues pruned to eliminate duplicates Z: 8 7.805 1.918 0.297 0.591 1.000 0.429 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 6.157 1.561 0.324 0.718 1.000 0.600 O 1.093 Z: 7 2.697 1.397 0.415 0.644 0.500 0.333 C 0.973 7 residues pruned to eliminate duplicates Z: 7 4.195 1.589 0.413 0.442 0.833 0.500 N 0.971 6 residues pruned to eliminate duplicates Z: 7 8.105 1.400 0.895 0.573 1.000 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 7 2.425 1.174 0.700 0.403 0.833 0.167 O 0.659 Z: 7 3.741 1.360 0.574 0.366 0.833 0.167 O 0.989 Z: 6 3.181 1.415 0.241 0.498 1.000 0.400 O 0.811 7 residues pruned to eliminate duplicates Z: 6 3.883 1.526 0.455 0.353 0.800 0.200 O 1.147 6 residues pruned to eliminate duplicates Z: 15 10.067 1.864 0.359 0.532 1.000 0.357 CB 1.029 12 residues pruned to eliminate duplicates Z: 6 2.327 1.584 0.363 0.552 1.000 0.200 CB 0.458 6 residues pruned to eliminate duplicates Z: 10 9.134 2.100 0.100 0.610 1.000 0.333 CB 1.187 10 residues pruned to eliminate duplicates Z: 13 10.841 2.006 0.287 0.656 0.917 0.667 CB 1.144 13 residues pruned to eliminate duplicates Z: 7 9.012 1.760 0.366 0.556 1.000 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 12 7.835 2.008 0.064 0.693 0.909 0.636 CB 1.019 12 residues pruned to eliminate duplicates Z: 8 14.233 2.171 0.517 0.634 1.000 0.714 CB 1.440 10 residues pruned to eliminate duplicates Z: 6 6.246 1.726 0.245 0.411 1.000 0.600 N 1.426 6 residues pruned to eliminate duplicates Z: 9 7.406 2.252 0.424 0.498 0.750 0.375 CB 1.091 9 residues pruned to eliminate duplicates Z: 8 5.309 2.206 0.204 0.447 0.714 0.429 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 12.868 2.379 0.146 0.609 1.000 0.600 CB 1.905 7 residues pruned to eliminate duplicates Z: 6 3.086 1.452 1.041 0.207 0.600 0.000 CA 1.099 6 residues pruned to eliminate duplicates Z: 10 6.550 2.046 0.190 0.256 0.889 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 6 6.432 1.540 0.458 0.752 1.000 0.600 CA 1.023 Z: 6 7.256 1.681 0.665 0.476 1.000 1.000 CA 1.187 Z: 6 3.619 1.571 0.003 0.435 1.000 0.400 N 1.099 Z: 6 8.548 2.069 0.269 0.459 1.000 0.600 CB 1.518 12 residues pruned to eliminate duplicates Z: 10 7.680 1.624 0.590 0.557 0.889 0.556 CB 1.056 Z: 7 4.121 1.793 0.431 0.249 0.667 0.333 N 1.313 7 residues pruned to eliminate duplicates Z: 7 9.089 2.120 0.619 0.280 1.000 0.500 CB 1.386 6 residues pruned to eliminate duplicates Z: 7 7.014 1.992 0.776 0.293 0.833 0.500 CB 1.225 8 residues pruned to eliminate duplicates Z: 6 7.455 1.775 0.031 0.807 1.000 0.600 N 1.395 Z: 7 4.872 1.554 0.064 0.833 0.833 0.667 N 1.083 7 residues pruned to eliminate duplicates Z: 10 5.679 1.474 0.555 0.497 0.778 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 7 7.253 1.518 0.495 0.812 1.000 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 2.277 1.308 0.751 0.262 0.571 0.143 CB 0.864 Z: 6 2.977 1.581 0.277 0.367 0.800 0.800 O 0.951 Z: 7 10.603 1.908 0.760 0.765 1.000 0.667 CB 1.019 Z: 6 15.984 2.057 0.875 0.804 1.000 0.600 CA 1.421 7 residues pruned to eliminate duplicates Z: 7 9.667 1.921 0.840 0.813 0.833 0.667 CB 1.020 7 residues pruned to eliminate duplicates Z: 6 7.738 2.037 0.368 0.613 1.000 0.400 CB 1.116 6 residues pruned to eliminate duplicates Z: 24 12.145 2.032 0.294 0.290 0.826 0.348 CB 1.475 28 residues pruned to eliminate duplicates Z: 6 2.510 1.576 0.063 0.552 0.800 0.600 CB 0.796 6 residues pruned to eliminate duplicates Z: 15 13.617 2.111 0.520 0.417 0.786 0.500 CB 1.575 18 residues pruned to eliminate duplicates Z: 6 4.165 1.843 0.273 0.205 0.800 0.400 CB 1.408 6 residues pruned to eliminate duplicates Z: 22 10.542 2.050 0.378 0.239 0.762 0.476 CB 1.447 22 residues pruned to eliminate duplicates Z: 11 5.761 1.908 0.374 0.302 0.600 0.100 CB 1.444 11 residues pruned to eliminate duplicates Z: 6 2.756 1.960 0.253 0.145 0.800 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 10 5.540 2.081 0.523 0.252 0.556 0.222 CB 1.394 18 residues pruned to eliminate duplicates Z: 9 5.353 2.026 0.473 0.324 0.625 0.250 CB 1.231 9 residues pruned to eliminate duplicates Z: 12 5.726 1.997 0.346 0.227 0.636 0.273 CB 1.389 12 residues pruned to eliminate duplicates Z: 7 6.676 2.413 0.176 0.221 1.000 0.500 CB 1.332 7 residues pruned to eliminate duplicates Z: 8 11.488 2.220 0.733 0.351 0.857 0.571 CB 1.547 9 residues pruned to eliminate duplicates Z: 6 12.010 2.128 1.194 0.350 0.800 0.000 N 1.691 5 residues pruned to eliminate duplicates Z: 8 7.711 1.586 0.481 0.544 1.000 0.571 CB 1.189 6 residues pruned to eliminate duplicates Z: 6 4.932 1.386 0.351 0.697 1.000 0.800 O 0.984 6 residues pruned to eliminate duplicates Z: 9 6.007 1.860 0.506 0.414 1.000 0.250 CB 0.829 8 residues pruned to eliminate duplicates Z: 8 5.993 1.931 0.250 0.503 0.857 0.429 CB 1.091 8 residues pruned to eliminate duplicates Z: 8 8.453 1.897 0.646 0.572 0.857 0.571 CB 1.113 8 residues pruned to eliminate duplicates Z: 7 5.615 1.959 0.564 0.377 0.833 0.667 CB 1.024 7 residues pruned to eliminate duplicates Z: 7 7.483 1.929 0.762 0.514 1.000 0.333 CB 0.886 7 residues pruned to eliminate duplicates Z: 7 7.348 1.944 0.718 0.741 1.000 0.500 CB 0.723 8 residues pruned to eliminate duplicates 6 1.746 1.285 0.333 0.797 1.000 0.600 CB 0.351 ? 8 1.894 1.465 0.123 0.425 1.000 0.429 CB 0.471 ? Z: 9 6.795 1.865 0.288 0.601 0.875 0.375 CB 1.038 Z: 14 7.921 1.686 0.424 0.691 0.846 0.538 CB 0.908 10 residues pruned to eliminate duplicates Z: 9 4.420 1.821 0.125 0.740 0.625 0.375 CB 0.984 9 residues pruned to eliminate duplicates Z: 11 6.189 1.831 0.060 0.555 0.900 0.400 CB 1.063 11 residues pruned to eliminate duplicates Z: 6 2.949 1.595 0.920 0.453 0.800 0.400 CB 0.565 6 residues pruned to eliminate duplicates Z: 13 8.579 1.546 0.669 0.455 0.833 0.750 CB 1.205 19 residues pruned to eliminate duplicates Z: 10 8.323 1.754 0.667 0.669 0.778 0.444 CB 1.043 14 residues pruned to eliminate duplicates Z: 11 8.642 1.624 0.666 0.746 0.900 0.600 CB 0.900 11 residues pruned to eliminate duplicates Z: 6 6.366 1.781 0.689 0.592 0.600 0.200 CB 1.445 6 residues pruned to eliminate duplicates Z: 8 4.245 1.553 0.605 0.419 0.714 0.429 CA 0.981 8 residues pruned to eliminate duplicates Z: 7 5.138 1.560 0.531 0.595 0.833 0.667 CA 0.962 Z: 7 7.941 1.577 0.612 0.719 1.000 0.833 CA 1.047 Z: 8 7.858 1.844 0.627 0.634 1.000 0.571 CB 0.873 16 residues pruned to eliminate duplicates Z: 7 6.422 1.773 0.876 0.398 0.667 0.333 CB 1.317 10 residues pruned to eliminate duplicates Z: 10 12.809 1.911 0.694 0.682 1.000 0.444 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 10.267 1.458 0.851 0.838 1.000 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 9 11.391 1.946 0.780 0.607 1.000 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 10 9.860 2.019 0.470 0.565 0.889 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 12 7.344 1.879 0.207 0.396 0.818 0.273 CB 1.332 12 residues pruned to eliminate duplicates Z: 15 7.778 2.063 0.057 0.433 0.857 0.571 CB 1.192 15 residues pruned to eliminate duplicates Z: 24 7.350 1.767 0.370 0.421 0.696 0.348 CB 0.989 18 residues pruned to eliminate duplicates Z: 8 7.517 1.874 0.470 0.613 0.857 0.429 CB 1.080 8 residues pruned to eliminate duplicates Z: 24 7.116 1.686 0.495 0.340 0.826 0.174 CB 0.848 24 residues pruned to eliminate duplicates Z: 13 7.954 1.874 0.254 0.498 0.750 0.333 CB 1.305 13 residues pruned to eliminate duplicates Z: 12 8.468 1.910 0.186 0.546 0.909 0.545 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 9.860 2.025 0.219 0.620 0.800 0.500 N 1.410 11 residues pruned to eliminate duplicates Z: 11 12.058 2.181 0.187 0.465 1.000 0.700 CB 1.526 11 residues pruned to eliminate duplicates Z: 13 8.375 2.012 0.334 0.414 0.833 0.583 CB 1.182 13 residues pruned to eliminate duplicates Z: 10 9.204 1.853 0.619 0.438 0.778 0.778 CA 1.402 10 residues pruned to eliminate duplicates Z: 11 9.524 2.156 0.305 0.479 0.800 0.500 CB 1.366 11 residues pruned to eliminate duplicates Z: 10 11.578 2.113 0.255 0.465 1.000 0.667 CB 1.508 10 residues pruned to eliminate duplicates Z: 13 16.904 2.046 0.452 0.640 1.000 0.833 CB 1.441 13 residues pruned to eliminate duplicates Z: 6 2.574 1.415 0.364 0.401 0.800 0.400 CB 0.828 Z: 6 2.406 1.249 0.418 0.401 1.000 0.600 CA 0.675 Z: 9 6.432 1.607 0.653 0.629 0.625 0.625 N 1.213 Z: 8 11.860 1.618 0.898 0.841 0.857 0.429 N 1.270 8 residues pruned to eliminate duplicates Z: 8 8.645 1.616 0.496 0.784 1.000 0.571 CB 1.052 8 residues pruned to eliminate duplicates Z: 9 3.979 1.615 0.756 0.335 0.500 0.250 N 1.188 9 residues pruned to eliminate duplicates Z: 7 10.936 1.785 0.619 0.660 1.000 0.667 N 1.332 7 residues pruned to eliminate duplicates Z: 8 10.082 1.681 0.679 0.679 0.857 0.429 N 1.336 8 residues pruned to eliminate duplicates Z: 8 9.817 1.700 0.588 0.666 0.857 0.429 CB 1.375 8 residues pruned to eliminate duplicates Z: 18 10.393 1.999 0.337 0.350 0.941 0.294 CB 1.180 16 residues pruned to eliminate duplicates Z: 6 11.909 1.943 0.846 0.744 1.000 0.400 CB 1.193 5 residues pruned to eliminate duplicates Z: 6 8.606 1.852 0.673 0.742 1.000 0.400 N 1.000 6 residues pruned to eliminate duplicates Z: 12 6.972 1.781 0.185 0.607 0.818 0.636 CB 1.100 22 residues pruned to eliminate duplicates Z: 10 6.077 1.661 0.486 0.433 0.778 0.556 N 1.131 Z: 8 9.768 2.089 0.340 0.596 0.857 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 7 9.855 2.006 0.645 0.566 1.000 1.000 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 13.790 1.942 0.581 0.818 1.000 1.000 N 1.524 6 residues pruned to eliminate duplicates Z: 9 10.323 2.058 0.572 0.539 0.625 0.500 CB 1.738 9 residues pruned to eliminate duplicates Z: 14 7.593 1.745 0.394 0.337 0.769 0.385 CB 1.345 11 residues pruned to eliminate duplicates Z: 8 4.288 1.728 0.220 0.417 0.857 0.429 CB 0.978 8 residues pruned to eliminate duplicates 6 0.912 1.351 -0.038 0.441 0.600 0.400 CB 0.556 ? Z: 11 10.840 1.767 0.330 0.716 0.900 0.900 CB 1.332 10 residues pruned to eliminate duplicates Z: 8 11.923 1.840 0.246 0.856 1.000 0.857 CB 1.450 8 residues pruned to eliminate duplicates Z: 10 8.578 1.956 0.456 0.517 0.778 0.444 CB 1.269 10 residues pruned to eliminate duplicates Z: 9 5.898 1.870 0.057 0.468 0.875 0.375 CB 1.246 Z: 8 7.885 1.985 0.346 0.689 0.857 0.857 CB 1.094 17 residues pruned to eliminate duplicates Z: 11 9.026 1.800 0.532 0.539 0.900 0.700 CB 1.106 12 residues pruned to eliminate duplicates Z: 12 12.462 1.829 0.538 0.866 0.909 0.636 CB 1.075 12 residues pruned to eliminate duplicates Z: 10 10.136 1.938 0.591 0.754 0.778 0.667 N 1.124 10 residues pruned to eliminate duplicates Z: 15 11.041 1.798 0.650 0.478 0.786 0.500 CB 1.295 13 residues pruned to eliminate duplicates Z: 10 13.133 1.876 0.882 0.717 0.889 0.444 CB 1.146 10 residues pruned to eliminate duplicates Z: 10 10.838 1.990 0.757 0.699 0.778 0.556 CB 1.108 10 residues pruned to eliminate duplicates Z: 12 12.310 1.831 0.755 0.653 0.818 0.364 CB 1.224 12 residues pruned to eliminate duplicates Z: 8 10.906 1.973 0.399 0.628 0.857 0.143 N 1.545 18 residues pruned to eliminate duplicates Z: 9 12.991 1.809 0.515 0.701 1.000 0.625 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 6.285 1.866 0.250 0.639 0.800 0.600 CA 1.323 6 residues pruned to eliminate duplicates Z: 8 10.795 1.998 0.343 0.577 0.857 0.286 N 1.647 8 residues pruned to eliminate duplicates Z: 10 8.680 1.795 0.348 0.522 0.889 0.556 CB 1.316 10 residues pruned to eliminate duplicates Z: 8 11.836 1.992 0.369 0.678 1.000 0.571 N 1.394 8 residues pruned to eliminate duplicates Z: 7 9.777 2.202 0.286 0.591 0.833 0.333 N 1.550 7 residues pruned to eliminate duplicates Z: 7 11.679 2.165 0.252 0.598 1.000 0.500 CB 1.601 7 residues pruned to eliminate duplicates Z: 7 8.145 1.803 0.435 0.467 1.000 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 7 9.736 2.210 0.211 0.480 0.833 0.500 CB 1.819 7 residues pruned to eliminate duplicates Z: 18 7.495 1.765 0.366 0.443 0.765 0.353 CB 1.046 19 residues pruned to eliminate duplicates Z: 6 2.687 1.550 0.436 0.410 0.600 0.400 N 0.989 Z: 7 7.262 1.716 0.241 0.572 1.000 0.500 CB 1.298 4 residues pruned to eliminate duplicates Z: 6 5.629 1.754 0.243 0.801 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 15 11.637 2.025 0.305 0.667 0.929 0.857 CB 1.086 22 residues pruned to eliminate duplicates Z: 11 6.017 1.380 0.481 0.751 0.700 0.500 N 1.063 10 residues pruned to eliminate duplicates Z: 10 8.056 1.462 0.523 0.762 0.889 0.778 N 1.076 9 residues pruned to eliminate duplicates Z: 15 9.341 1.539 0.221 0.766 0.857 0.571 CB 1.223 12 residues pruned to eliminate duplicates Z: 9 4.904 1.263 0.933 0.644 0.875 0.625 N 0.709 9 residues pruned to eliminate duplicates Z: 7 6.054 1.805 0.109 0.649 0.833 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 18 10.650 1.953 0.574 0.525 0.882 0.706 CB 0.929 18 residues pruned to eliminate duplicates Z: 7 2.951 1.543 0.261 0.773 1.000 1.000 CB 0.486 6 residues pruned to eliminate duplicates Z: 6 2.301 1.715 0.316 0.796 0.600 0.600 N 0.586 6 residues pruned to eliminate duplicates Z: 10 2.567 1.207 0.374 0.322 0.778 0.222 O 0.807 369 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 6 E: 6 F: 6 G: 6 H: 7 I: 10 J: 9 K: 7 L: 7 M: 16 N: 9 O: 6 P: 10 Q: 7 R: 8 S: 6 T: 6 U: 21 V: 8 W: 7 X: 6 Y: 21 Z: 10 Z: 18 Z: 9 Z: 20 Z: 7 Z: 11 Z: 15 Z: 9 Z: 7 Z: 27 Z: 10 Z: 7 CC for partial structure against native data = 9.84 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.500, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.599, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6599 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1104 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 2.732 1.844 0.041 0.445 0.571 0.429 CB 0.996 B: 8 8.431 2.214 -0.027 0.485 1.000 0.714 CB 1.502 C: 10 11.879 1.993 0.734 0.620 0.889 0.444 CB 1.151 D: 6 7.686 1.695 0.819 0.666 1.000 0.400 CB 0.956 E: 13 7.061 2.063 0.159 0.448 0.833 0.500 CB 1.079 8 residues pruned to eliminate duplicates F: 10 8.847 1.981 0.346 0.635 0.889 0.667 CB 1.096 G: 7 4.054 1.519 0.802 0.576 0.667 0.500 N 0.843 7 1.989 1.709 -0.005 0.341 0.667 0.500 CB 0.852 ? H: 7 4.566 1.924 0.050 0.518 0.667 0.500 N 1.359 6 residues pruned to eliminate duplicates I: 6 2.290 1.413 0.000 0.535 0.800 0.600 CA 0.875 J: 6 9.004 1.895 0.509 0.744 0.800 0.600 CB 1.415 K: 6 7.555 1.888 0.687 0.660 0.800 0.600 CB 1.143 L: 7 6.282 2.098 0.181 0.695 0.833 0.667 CB 1.040 7 residues pruned to eliminate duplicates M: 9 8.849 2.080 0.037 0.453 1.000 0.500 CB 1.521 8 residues pruned to eliminate duplicates N: 7 5.774 2.321 -0.301 0.536 0.833 0.667 CB 1.681 7 residues pruned to eliminate duplicates O: 10 6.946 2.030 0.272 0.456 0.667 0.444 N 1.407 P: 18 10.196 2.010 0.303 0.294 0.882 0.647 CB 1.348 10 residues pruned to eliminate duplicates Q: 6 7.785 1.763 0.323 0.716 1.000 0.600 N 1.227 R: 7 6.462 1.830 0.225 0.511 1.000 0.833 CB 1.164 S: 16 7.986 1.786 0.535 0.285 0.867 0.467 CB 1.105 T: 13 6.985 1.881 0.174 0.528 0.917 0.500 CB 0.969 11 residues pruned to eliminate duplicates U: 6 3.086 1.714 0.327 0.750 1.000 0.800 CB 0.485 V: 6 2.746 1.731 -0.302 0.635 0.800 0.600 CB 1.119 W: 12 6.015 1.676 0.246 0.374 0.909 0.455 CB 1.093 12 residues pruned to eliminate duplicates X: 9 6.509 1.831 0.328 0.414 0.750 0.500 CB 1.380 Y: 9 5.363 1.621 0.349 0.615 0.750 0.500 CB 1.036 Z: 6 3.931 1.390 0.367 0.618 0.800 0.400 CA 1.034 Z: 8 6.833 1.894 0.152 0.834 1.000 0.857 CB 0.887 Z: 7 3.589 1.716 0.378 0.554 0.833 0.500 CB 0.706 Z: 8 7.253 1.687 0.515 0.564 0.857 0.571 N 1.175 Z: 6 11.973 1.836 0.499 0.792 1.000 0.600 CB 1.506 Z: 7 5.978 1.753 0.353 0.461 0.833 0.667 CB 1.286 Z: 11 8.692 1.729 0.324 0.706 0.900 0.600 CB 1.107 Z: 7 3.648 1.967 0.344 0.386 0.667 0.333 CB 0.954 Z: 8 6.029 2.012 -0.055 0.478 0.714 0.571 CB 1.717 7 residues pruned to eliminate duplicates Z: 11 9.052 1.677 0.503 0.613 0.900 0.400 CB 1.134 10 residues pruned to eliminate duplicates Z: 6 3.982 1.716 0.449 0.494 0.600 0.400 CB 1.200 12 residues pruned to eliminate duplicates Z: 13 14.457 2.142 0.383 0.628 0.917 0.583 CB 1.363 10 residues pruned to eliminate duplicates Z: 7 2.026 1.530 0.371 0.247 0.667 0.333 N 0.792 Z: 8 4.771 1.691 0.261 0.529 0.714 0.429 CB 1.150 Z: 10 5.221 1.502 0.495 0.402 0.889 0.444 O 0.967 Z: 7 5.258 2.106 0.148 0.377 0.667 0.667 N 1.519 7 residues pruned to eliminate duplicates Z: 7 5.290 1.645 0.054 0.771 0.833 0.833 C 1.176 Z: 8 6.212 2.029 -0.037 0.596 1.000 0.714 CB 1.097 7 residues pruned to eliminate duplicates Z: 6 4.844 1.968 0.068 0.517 0.800 0.400 N 1.266 Z: 7 4.189 1.707 0.375 0.743 0.833 0.667 CB 0.704 Z: 7 5.616 1.617 0.253 0.705 0.833 0.667 CB 1.126 12 residues pruned to eliminate duplicates Z: 7 5.153 1.689 0.300 0.536 1.000 0.333 CB 0.925 Z: 7 8.875 1.863 0.319 0.637 0.833 0.500 CB 1.556 7 residues pruned to eliminate duplicates Z: 6 2.962 1.938 0.030 0.559 0.800 0.400 CB 0.783 Z: 6 2.277 1.733 0.220 0.737 0.800 0.400 CB 0.486 Z: 9 7.686 1.835 0.238 0.791 0.875 0.500 CB 1.059 9 residues pruned to eliminate duplicates 8 1.878 1.569 0.166 0.204 0.571 0.143 N 0.964 ? Z: 11 4.806 1.793 0.120 0.322 0.700 0.200 N 1.315 11 residues pruned to eliminate duplicates Z: 7 6.030 1.859 0.313 0.874 1.000 0.667 CB 0.734 Z: 7 4.523 1.557 0.462 0.832 0.833 0.833 O 0.731 Z: 9 3.842 1.664 0.372 0.389 0.750 0.375 O 0.893 Z: 6 2.152 1.443 0.169 0.489 0.600 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 6 2.317 1.377 0.129 0.296 0.800 0.600 N 1.047 Z: 6 4.602 1.467 0.371 0.299 1.000 0.800 C 1.281 Z: 6 2.240 1.332 -0.084 0.419 1.000 0.400 C 0.894 Z: 6 4.752 1.611 0.112 0.440 1.000 0.400 CB 1.261 Z: 10 6.137 1.727 0.809 0.301 0.778 0.444 CB 1.051 6 1.554 1.801 0.475 0.298 0.600 0.400 CB 0.546 ? Z: 14 5.029 1.704 0.048 0.421 0.769 0.385 CB 1.103 14 residues pruned to eliminate duplicates Z: 10 3.097 1.473 0.828 0.170 0.556 0.333 N 1.031 Z: 9 4.369 1.540 0.558 0.833 0.750 0.750 CB 0.644 Z: 10 6.249 1.516 0.474 0.668 0.778 0.667 CB 1.026 Z: 7 4.405 1.734 0.373 0.311 0.667 0.500 O 1.397 Z: 11 13.815 1.933 0.422 0.731 1.000 0.500 CB 1.291 10 residues pruned to eliminate duplicates Z: 6 4.300 1.401 0.491 0.788 0.800 0.800 O 0.893 Z: 7 5.699 1.748 0.392 0.539 0.833 0.500 CB 1.104 Z: 13 7.151 1.627 0.376 0.753 0.833 0.667 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 8.425 1.576 0.760 0.748 0.833 0.500 O 1.192 Z: 6 6.019 1.873 0.374 0.659 0.800 0.800 CB 1.128 Z: 17 8.636 1.886 0.381 0.348 0.812 0.500 CB 1.203 15 residues pruned to eliminate duplicates Z: 8 3.624 1.706 0.670 0.288 0.714 0.429 CB 0.854 Z: 8 5.168 1.490 0.835 0.616 0.714 0.286 N 0.896 Z: 6 4.470 1.786 0.581 0.780 0.600 0.600 CB 0.922 Z: 7 2.885 1.482 0.564 0.251 0.667 0.500 CA 1.015 7 residues pruned to eliminate duplicates Z: 10 5.514 1.590 0.378 0.392 0.889 0.556 CB 1.058 Z: 8 3.802 1.629 0.163 0.484 0.857 0.714 CB 0.899 7 1.885 1.358 0.520 0.353 0.833 0.667 CB 0.525 ? Z: 6 2.688 1.679 0.037 0.443 0.800 0.800 CB 0.916 7 1.622 1.820 -0.031 0.113 0.667 0.333 CB 0.918 ? Z: 8 10.309 2.170 0.413 0.465 0.857 0.714 CB 1.536 8 residues pruned to eliminate duplicates Z: 7 5.684 1.727 0.377 0.550 0.667 0.500 CA 1.395 Z: 7 6.156 1.626 0.516 0.710 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 7 8.621 1.885 0.741 0.554 0.833 0.333 N 1.221 6 residues pruned to eliminate duplicates Z: 6 2.586 1.530 0.048 0.521 0.800 0.600 CB 0.883 Z: 7 3.989 1.374 0.677 0.366 1.000 0.667 N 0.816 7 1.245 1.332 0.394 0.350 0.833 0.500 N 0.387 ? Z: 8 5.216 1.419 0.690 0.428 0.714 0.286 CB 1.241 Z: 6 3.397 1.440 0.325 0.274 1.000 0.400 CB 1.028 Z: 6 2.246 1.271 0.675 0.476 0.800 0.600 CB 0.604 Z: 12 3.574 1.648 -0.104 0.366 0.818 0.364 CB 1.031 Z: 6 4.159 1.598 0.122 0.565 0.800 0.600 CB 1.218 Z: 18 9.111 1.926 0.338 0.330 0.765 0.353 CB 1.350 18 residues pruned to eliminate duplicates Z: 8 8.347 1.829 0.710 0.600 0.714 0.571 CB 1.283 8 residues pruned to eliminate duplicates 6 1.460 1.364 0.031 0.272 0.800 0.200 N 0.752 ? Z: 11 5.608 1.650 0.595 0.237 0.700 0.600 N 1.307 Z: 6 2.170 1.508 1.012 0.292 0.400 0.400 N 1.009 Z: 6 2.711 1.241 0.515 0.560 0.800 0.600 N 0.761 Z: 6 4.672 1.636 0.949 0.493 0.800 0.400 CB 0.825 Z: 9 2.900 1.499 0.449 0.216 0.625 0.250 CB 1.055 Z: 6 4.221 1.970 0.206 0.115 1.000 0.400 CB 1.292 Z: 8 2.282 1.627 0.494 0.214 0.571 0.571 CB 0.870 8 1.269 1.414 0.083 0.254 0.714 0.571 O 0.582 ? Z: 6 4.632 1.742 0.875 0.728 0.600 0.400 CB 0.861 Z: 6 3.870 1.795 0.762 0.277 0.600 0.400 CB 1.175 Z: 7 4.395 1.649 0.246 0.493 1.000 0.667 N 0.879 Z: 9 3.163 1.375 0.577 0.337 0.750 0.250 N 0.822 Z: 7 2.201 1.244 1.239 0.222 0.500 0.333 CA 0.894 Z: 7 4.812 1.221 0.409 0.800 1.000 0.667 CB 0.878 Z: 11 6.496 1.837 0.206 0.527 0.900 0.500 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 4.848 1.169 1.025 0.813 0.800 0.600 O 0.872 Z: 8 5.341 1.749 0.290 0.586 0.857 0.714 CB 0.961 Z: 9 3.898 1.532 0.356 0.574 0.625 0.500 N 0.988 9 residues pruned to eliminate duplicates Z: 7 2.794 1.468 0.797 0.258 0.833 0.333 CB 0.685 6 1.398 1.314 1.102 0.293 0.800 0.600 CB 0.357 ? 9 1.686 1.317 -0.135 0.332 0.875 0.625 CB 0.719 ? Z: 6 2.216 1.155 0.407 0.404 1.000 0.600 N 0.675 Z: 19 8.394 1.958 0.108 0.352 0.778 0.389 CB 1.376 19 residues pruned to eliminate duplicates Z: 6 4.458 1.432 0.410 0.465 1.000 0.800 O 1.023 Z: 9 7.690 1.843 0.346 0.560 0.750 0.625 CB 1.379 8 residues pruned to eliminate duplicates Z: 7 3.903 1.347 0.412 0.461 0.833 0.500 CB 1.047 Z: 6 4.775 1.358 0.369 0.818 1.000 0.800 N 0.872 7 1.691 1.404 0.001 0.332 0.833 0.500 CB 0.708 ? Z: 9 3.432 1.553 0.390 0.286 1.000 0.375 CB 0.715 Z: 7 4.413 1.361 0.345 0.430 0.833 0.667 C 1.269 Z: 8 3.566 1.553 0.075 0.443 0.714 0.571 CB 1.198 Z: 7 4.114 1.630 0.107 0.340 0.833 0.500 N 1.329 7 1.610 1.615 0.208 0.378 0.667 0.333 CB 0.576 ? Z: 6 4.516 1.273 0.323 0.589 1.000 0.800 N 1.100 7 1.435 1.225 0.459 0.301 0.667 0.500 CB 0.614 ? Z: 6 3.035 1.970 -0.037 0.443 0.600 0.400 CB 1.265 5 residues pruned to eliminate duplicates Z: 10 4.941 1.397 0.384 0.373 0.889 0.556 CB 1.096 Z: 7 3.351 1.455 0.313 0.438 0.667 0.500 N 1.145 Z: 8 3.388 1.430 0.356 0.529 0.714 0.429 CB 0.899 9 1.868 1.433 0.538 0.164 0.625 0.250 CB 0.722 ? Z: 6 2.383 1.694 0.604 0.289 0.400 0.200 CA 1.242 Z: 10 6.568 1.511 0.727 0.454 0.889 0.444 CB 0.989 Z: 12 6.123 1.811 0.108 0.480 0.818 0.636 CB 1.148 6 residues pruned to eliminate duplicates Z: 10 11.147 1.747 0.810 0.427 0.889 0.222 N 1.426 Z: 8 7.226 1.749 0.158 0.761 0.857 0.714 N 1.248 8 residues pruned to eliminate duplicates Z: 6 4.180 1.533 0.003 0.652 1.000 1.000 CB 1.055 Z: 9 4.637 1.344 0.630 0.423 0.875 0.375 CB 0.926 Z: 7 2.283 1.417 0.465 0.246 0.667 0.333 C 0.902 Z: 6 3.709 1.453 0.349 0.659 0.800 0.400 N 0.913 Z: 6 3.958 1.422 0.726 0.427 0.800 0.400 N 0.973 6 1.926 1.227 0.721 0.288 0.600 0.600 N 0.863 ? Z: 10 6.859 1.641 0.532 0.353 0.889 0.667 CB 1.199 10 residues pruned to eliminate duplicates Z: 15 12.414 1.845 0.586 0.377 0.929 0.571 CB 1.393 15 residues pruned to eliminate duplicates Z: 7 4.049 1.881 0.429 0.293 0.500 0.500 CA 1.552 Z: 6 5.767 1.560 0.464 0.684 0.800 0.400 N 1.193 Z: 6 2.109 1.556 1.289 0.243 0.400 0.200 N 0.891 6 residues pruned to eliminate duplicates Z: 6 2.678 1.153 0.395 0.434 0.800 0.600 O 0.996 Z: 6 2.636 1.547 0.277 0.310 0.800 0.600 CB 0.921 6 residues pruned to eliminate duplicates 6 1.567 1.277 0.686 0.184 0.600 0.400 CB 0.794 ? Z: 6 3.413 1.347 0.236 0.479 0.800 0.200 N 1.171 Z: 6 2.515 1.335 0.785 0.299 0.800 0.600 CB 0.738 Z: 6 3.243 1.391 0.313 0.518 1.000 0.400 N 0.780 6 residues pruned to eliminate duplicates Z: 6 3.696 1.345 0.171 0.533 1.000 0.600 O 1.016 7 1.967 1.236 0.177 0.413 0.667 0.500 O 0.907 ? Z: 7 4.049 1.685 0.208 0.487 0.833 0.667 CB 0.987 Z: 10 2.097 1.465 0.376 0.173 0.667 0.333 CB 0.773 Z: 7 2.214 1.246 0.411 0.242 0.833 0.667 CB 0.831 7 1.946 1.277 0.229 0.238 0.667 0.500 CA 1.029 ? Z: 7 2.947 1.455 0.395 0.267 0.833 0.333 CB 0.928 6 1.459 1.139 0.526 0.465 0.800 0.400 CB 0.486 ? Z: 13 3.134 1.548 0.364 0.266 0.667 0.333 CB 0.840 13 residues pruned to eliminate duplicates Z: 13 3.985 1.631 0.263 0.206 0.667 0.333 CB 1.186 13 residues pruned to eliminate duplicates Z: 6 2.433 1.282 0.246 0.658 0.800 0.800 CB 0.736 Z: 8 4.014 1.412 0.482 0.310 0.714 0.429 CA 1.253 Z: 14 3.669 1.448 0.523 0.077 0.846 0.385 CB 0.945 Z: 7 2.149 1.314 0.153 0.374 0.833 0.333 N 0.795 Z: 6 5.828 1.748 0.967 0.298 0.800 0.600 N 1.188 Z: 7 2.988 1.457 0.161 0.293 0.833 0.500 N 1.092 6 1.827 1.010 0.720 0.798 1.000 0.600 CB 0.362 ? 6 1.946 1.329 0.243 0.299 0.600 0.400 N 1.099 ? Z: 6 4.780 1.067 0.920 0.811 1.000 0.600 N 0.796 Z: 6 2.407 1.183 0.540 0.433 0.800 0.400 N 0.792 8 1.606 1.361 0.445 0.292 0.714 0.571 CB 0.545 ? Z: 7 3.388 1.485 0.444 0.477 0.833 0.500 CB 0.792 Z: 8 4.756 1.543 0.451 0.324 0.714 0.429 CA 1.364 Z: 8 3.441 1.245 0.856 0.407 0.857 0.857 CB 0.724 Z: 6 3.383 1.479 0.647 0.211 1.000 0.400 CB 0.874 Z: 7 3.262 1.269 0.498 0.416 0.667 0.500 N 1.146 Z: 6 2.432 1.236 0.208 0.432 1.000 0.600 CB 0.781 Z: 14 3.799 1.538 0.391 0.287 0.692 0.462 CB 0.904 Using tripeptides from previous cycle as seeds Z: 7 4.000 1.650 0.276 0.273 0.833 0.500 CB 1.205 8 residues pruned to eliminate duplicates Z: 6 2.468 1.241 0.149 0.303 1.000 0.200 CA 0.964 Z: 8 9.581 2.061 0.438 0.625 1.000 0.714 N 1.086 10 residues pruned to eliminate duplicates Z: 9 11.328 2.075 0.231 0.647 1.000 0.875 N 1.368 6 residues pruned to eliminate duplicates Z: 7 13.205 2.193 0.217 0.833 1.000 0.500 CB 1.515 6 residues pruned to eliminate duplicates Z: 7 12.615 2.022 0.215 0.869 1.000 0.833 CA 1.532 7 residues pruned to eliminate duplicates Z: 6 8.440 2.094 0.299 0.820 0.800 0.600 N 1.314 6 residues pruned to eliminate duplicates Z: 11 7.845 1.927 0.414 0.428 0.800 0.600 N 1.226 11 residues pruned to eliminate duplicates Z: 10 12.550 2.047 0.208 0.659 1.000 0.778 CB 1.459 10 residues pruned to eliminate duplicates Z: 9 8.092 1.452 0.445 0.736 1.000 0.750 N 1.104 Z: 6 9.154 1.551 1.010 0.621 1.000 0.400 N 1.172 6 residues pruned to eliminate duplicates Z: 6 6.381 1.667 0.496 0.445 1.000 0.800 CB 1.211 6 residues pruned to eliminate duplicates Z: 8 6.711 2.091 -0.074 0.696 1.000 0.857 CB 1.096 8 residues pruned to eliminate duplicates Z: 14 7.303 1.755 0.609 0.300 0.846 0.462 CB 1.060 13 residues pruned to eliminate duplicates Z: 6 3.103 1.374 0.704 0.765 0.600 0.600 CA 0.781 Z: 6 5.967 1.361 0.889 0.837 1.000 0.400 CA 0.776 6 residues pruned to eliminate duplicates Z: 9 8.170 1.695 0.444 0.564 0.875 0.500 CB 1.268 Z: 7 6.408 1.884 0.354 0.540 0.833 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 8 4.601 1.542 0.912 0.476 0.857 0.143 CB 0.705 7 residues pruned to eliminate duplicates Z: 6 2.762 1.707 0.762 0.477 0.400 0.200 O 1.051 Z: 9 6.829 1.608 0.820 0.391 0.875 0.125 CB 1.058 16 residues pruned to eliminate duplicates Z: 6 3.906 1.408 0.812 0.288 0.800 0.400 N 1.086 Z: 6 4.031 1.546 0.210 0.545 0.800 0.400 CB 1.153 5 residues pruned to eliminate duplicates Z: 6 3.552 1.567 0.016 0.508 0.800 0.800 N 1.237 6 residues pruned to eliminate duplicates Z: 7 15.303 2.147 0.740 0.674 1.000 0.333 CB 1.424 8 residues pruned to eliminate duplicates Z: 6 15.700 2.221 0.762 0.812 1.000 0.400 CB 1.367 7 residues pruned to eliminate duplicates Z: 10 15.648 1.812 0.782 0.767 1.000 0.444 N 1.275 6 residues pruned to eliminate duplicates Z: 7 8.497 1.921 0.723 0.698 0.667 0.167 CB 1.312 7 residues pruned to eliminate duplicates Z: 21 9.564 2.054 0.222 0.331 0.750 0.500 CB 1.367 21 residues pruned to eliminate duplicates Z: 21 11.261 2.099 0.319 0.356 0.700 0.450 CB 1.518 21 residues pruned to eliminate duplicates Z: 15 9.348 2.087 0.308 0.386 0.714 0.643 CB 1.446 15 residues pruned to eliminate duplicates Z: 15 10.139 2.046 0.375 0.307 0.786 0.643 CB 1.520 15 residues pruned to eliminate duplicates Z: 14 7.931 2.020 0.229 0.307 0.769 0.385 CB 1.427 14 residues pruned to eliminate duplicates Z: 22 9.446 2.049 0.102 0.291 0.810 0.524 CB 1.426 22 residues pruned to eliminate duplicates Z: 15 8.294 2.055 0.065 0.358 0.786 0.500 CB 1.502 15 residues pruned to eliminate duplicates Z: 15 7.146 1.938 0.207 0.334 0.857 0.357 CB 1.141 15 residues pruned to eliminate duplicates Z: 18 9.592 1.952 0.472 0.249 0.824 0.471 N 1.313 18 residues pruned to eliminate duplicates Z: 24 9.555 1.980 0.277 0.244 0.739 0.304 CB 1.434 24 residues pruned to eliminate duplicates Z: 12 3.623 1.881 0.362 0.115 0.545 0.091 CB 1.272 Z: 6 3.955 1.878 0.694 0.319 0.600 0.400 CB 1.131 8 residues pruned to eliminate duplicates Z: 6 4.592 1.957 0.265 0.315 0.800 0.600 CA 1.272 6 residues pruned to eliminate duplicates Z: 7 4.921 1.575 0.864 0.390 0.833 0.667 O 0.923 8 residues pruned to eliminate duplicates Z: 7 14.313 1.998 0.815 0.562 1.000 0.667 CA 1.517 10 residues pruned to eliminate duplicates Z: 6 13.379 2.014 0.844 0.609 1.000 0.600 N 1.453 6 residues pruned to eliminate duplicates Z: 8 6.980 1.928 0.850 0.364 0.714 0.143 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 10.796 1.970 0.795 0.462 1.000 0.500 N 1.296 7 residues pruned to eliminate duplicates Z: 7 6.939 1.975 0.709 0.299 0.833 0.167 N 1.261 5 residues pruned to eliminate duplicates Z: 6 4.308 1.506 -0.130 0.797 1.000 0.800 CB 1.134 Z: 7 3.393 2.026 0.010 0.809 1.000 0.667 CB 0.517 5 residues pruned to eliminate duplicates Z: 7 3.811 1.985 0.076 0.805 1.000 0.833 CB 0.559 7 residues pruned to eliminate duplicates Z: 7 5.999 1.902 0.280 0.824 1.000 0.500 CB 0.760 8 residues pruned to eliminate duplicates Z: 6 4.239 2.232 0.295 0.765 0.800 0.400 CB 0.648 6 residues pruned to eliminate duplicates Z: 8 3.097 1.819 -0.042 0.537 0.714 0.429 CB 0.907 6 residues pruned to eliminate duplicates Z: 11 5.290 1.601 0.167 0.756 1.000 0.900 CB 0.713 11 residues pruned to eliminate duplicates Z: 9 6.635 1.675 0.426 0.691 0.625 0.375 N 1.319 9 residues pruned to eliminate duplicates Z: 6 2.933 1.594 0.907 0.470 0.600 0.200 N 0.742 6 residues pruned to eliminate duplicates Z: 17 6.313 1.781 0.275 0.460 0.750 0.438 CB 0.965 17 residues pruned to eliminate duplicates Z: 12 11.955 1.859 0.533 0.695 0.909 0.727 CB 1.165 16 residues pruned to eliminate duplicates Z: 8 6.470 1.649 0.424 0.736 0.714 0.571 CB 1.180 8 residues pruned to eliminate duplicates Z: 7 5.265 1.727 0.701 0.647 0.667 0.667 CB 0.957 7 residues pruned to eliminate duplicates Z: 7 3.166 1.876 0.539 0.305 0.667 0.333 CB 0.834 7 residues pruned to eliminate duplicates Z: 14 5.301 1.766 0.328 0.304 0.692 0.462 N 1.127 13 residues pruned to eliminate duplicates Z: 14 9.749 1.812 0.152 0.692 0.923 0.769 CB 1.177 14 residues pruned to eliminate duplicates Z: 10 6.611 1.669 0.571 0.496 0.889 0.556 N 0.949 6 1.051 1.213 0.421 0.444 1.000 1.000 O 0.289 ? Z: 8 4.861 1.488 0.665 0.511 0.857 0.429 CB 0.856 18 residues pruned to eliminate duplicates Z: 6 5.484 1.907 -0.098 0.531 1.000 0.200 CB 1.382 Z: 6 6.247 1.898 0.077 0.591 0.800 0.200 CB 1.566 21 residues pruned to eliminate duplicates Z: 6 8.726 1.842 0.806 0.521 0.800 0.400 CB 1.436 6 residues pruned to eliminate duplicates Z: 12 6.927 1.727 0.466 0.393 0.818 0.182 N 1.129 8 residues pruned to eliminate duplicates Z: 8 10.769 1.843 0.469 0.711 1.000 0.571 CB 1.242 11 residues pruned to eliminate duplicates Z: 7 8.488 1.695 0.483 0.703 0.833 0.667 N 1.375 7 residues pruned to eliminate duplicates Z: 16 9.482 2.141 0.185 0.390 0.867 0.533 CB 1.252 15 residues pruned to eliminate duplicates Z: 6 5.564 2.041 0.256 0.461 0.800 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 13 10.602 2.191 0.218 0.419 0.833 0.417 CB 1.497 13 residues pruned to eliminate duplicates Z: 13 9.275 2.172 0.281 0.433 0.917 0.500 CB 1.125 13 residues pruned to eliminate duplicates Z: 15 10.816 2.110 0.380 0.382 0.786 0.500 CB 1.433 18 residues pruned to eliminate duplicates Z: 7 2.830 1.569 -0.055 0.247 0.833 0.500 CB 1.252 7 residues pruned to eliminate duplicates Z: 15 11.912 2.145 0.213 0.525 0.857 0.500 CB 1.393 14 residues pruned to eliminate duplicates Z: 10 11.044 1.777 0.517 0.830 0.889 0.778 CB 1.155 Z: 10 7.829 1.596 0.738 0.703 0.667 0.556 N 1.173 10 residues pruned to eliminate duplicates Z: 8 8.772 1.862 0.469 0.779 0.714 0.429 CB 1.327 8 residues pruned to eliminate duplicates Z: 7 9.346 1.824 0.542 0.759 0.833 0.333 N 1.293 7 residues pruned to eliminate duplicates Z: 7 5.424 1.756 0.102 0.501 0.833 0.333 CB 1.372 7 residues pruned to eliminate duplicates Z: 10 5.743 1.719 0.376 0.576 0.667 0.222 CB 1.128 10 residues pruned to eliminate duplicates Z: 11 7.393 1.658 0.408 0.586 0.800 0.400 CB 1.153 11 residues pruned to eliminate duplicates Z: 12 5.219 1.562 0.195 0.410 0.818 0.455 N 1.132 8 residues pruned to eliminate duplicates Z: 13 7.028 1.722 0.352 0.580 0.833 0.417 CB 0.968 13 residues pruned to eliminate duplicates Z: 10 3.389 1.697 0.371 0.241 0.667 0.333 N 0.983 10 residues pruned to eliminate duplicates Z: 12 6.352 1.870 0.379 0.376 0.636 0.273 N 1.332 12 residues pruned to eliminate duplicates Z: 7 4.336 1.862 0.414 0.356 0.833 0.167 N 0.942 7 residues pruned to eliminate duplicates Z: 12 8.596 2.007 0.235 0.487 0.818 0.364 CB 1.296 12 residues pruned to eliminate duplicates Z: 10 8.872 2.151 0.046 0.606 0.778 0.444 CB 1.528 10 residues pruned to eliminate duplicates Z: 10 6.081 2.040 0.078 0.504 0.667 0.556 CB 1.377 10 residues pruned to eliminate duplicates Z: 13 5.330 1.993 0.167 0.368 0.667 0.417 CB 1.143 13 residues pruned to eliminate duplicates Z: 17 7.349 1.931 0.166 0.386 0.750 0.375 CB 1.229 17 residues pruned to eliminate duplicates Z: 18 5.309 1.908 0.228 0.371 0.706 0.294 CB 0.894 18 residues pruned to eliminate duplicates Z: 14 7.031 1.724 0.372 0.421 0.846 0.538 CB 1.058 14 residues pruned to eliminate duplicates Z: 23 10.859 1.993 0.262 0.417 0.773 0.364 CB 1.299 14 residues pruned to eliminate duplicates Z: 8 8.124 1.854 0.541 0.724 0.857 0.429 N 1.024 8 residues pruned to eliminate duplicates Z: 7 10.093 1.941 0.577 0.799 1.000 0.500 N 1.036 7 residues pruned to eliminate duplicates Z: 7 8.341 2.119 0.744 0.703 0.667 0.333 N 1.149 7 residues pruned to eliminate duplicates Z: 20 9.296 1.874 0.438 0.430 0.737 0.368 CB 1.155 20 residues pruned to eliminate duplicates Z: 13 5.810 1.717 0.258 0.466 0.833 0.250 CB 0.965 8 residues pruned to eliminate duplicates Z: 8 11.875 2.045 0.562 0.579 0.857 0.571 CB 1.519 Z: 9 9.024 1.711 0.651 0.449 0.875 0.375 CB 1.360 Z: 6 5.064 1.949 0.319 0.863 1.000 0.800 CB 0.647 5 residues pruned to eliminate duplicates Z: 8 8.599 1.677 0.686 0.869 1.000 1.000 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 5.977 2.081 0.318 0.557 0.833 0.333 CB 1.010 6 residues pruned to eliminate duplicates Z: 9 8.851 1.567 0.324 0.871 1.000 0.875 CB 1.100 Z: 6 3.313 1.416 0.503 0.727 0.800 0.400 CB 0.709 6 residues pruned to eliminate duplicates Z: 8 6.667 1.807 0.346 0.524 0.857 0.429 CB 1.181 8 residues pruned to eliminate duplicates Z: 11 6.394 1.774 0.298 0.359 0.800 0.400 CB 1.278 Z: 7 6.802 1.806 0.574 0.749 1.000 0.333 CB 0.782 23 residues pruned to eliminate duplicates Z: 6 8.311 1.848 0.443 0.839 1.000 0.800 N 1.041 9 residues pruned to eliminate duplicates Z: 8 10.442 1.792 0.791 0.863 1.000 0.714 N 0.902 10 residues pruned to eliminate duplicates Z: 6 13.208 2.050 0.520 0.830 1.000 1.000 CB 1.426 8 residues pruned to eliminate duplicates Z: 8 2.589 1.657 0.906 0.436 0.571 0.429 N 0.579 8 residues pruned to eliminate duplicates Z: 11 6.738 1.707 0.529 0.363 0.800 0.300 N 1.183 Z: 7 6.724 1.814 0.165 0.751 1.000 0.667 N 1.038 10 residues pruned to eliminate duplicates Z: 9 7.562 1.765 0.441 0.608 1.000 0.750 N 0.949 9 residues pruned to eliminate duplicates Z: 8 9.512 1.963 0.469 0.637 0.857 0.714 CA 1.279 8 residues pruned to eliminate duplicates Z: 8 7.765 1.985 0.483 0.590 0.857 0.429 N 1.067 8 residues pruned to eliminate duplicates Z: 8 12.024 1.924 0.663 0.619 1.000 0.714 CA 1.269 8 residues pruned to eliminate duplicates Z: 8 8.552 1.946 0.174 0.614 1.000 0.571 N 1.270 Z: 7 8.698 2.171 0.105 0.619 0.833 0.333 CB 1.588 8 residues pruned to eliminate duplicates Z: 7 9.868 2.175 -0.059 0.655 1.000 0.500 CB 1.703 14 residues pruned to eliminate duplicates Z: 8 8.490 2.125 0.051 0.612 0.857 0.714 CB 1.508 8 residues pruned to eliminate duplicates Z: 9 2.363 1.701 0.118 0.300 0.875 0.250 CB 0.628 Z: 6 5.864 1.563 0.556 0.471 1.000 1.000 CA 1.111 5 residues pruned to eliminate duplicates Z: 7 4.794 1.506 0.924 0.700 0.667 0.500 O 0.845 7 residues pruned to eliminate duplicates Z: 6 5.614 1.719 0.292 0.838 0.800 0.600 O 1.057 6 residues pruned to eliminate duplicates Z: 8 12.512 1.638 0.605 0.786 1.000 0.571 N 1.399 6 residues pruned to eliminate duplicates Z: 9 6.253 1.423 0.596 0.728 0.750 0.375 O 1.057 9 residues pruned to eliminate duplicates Z: 16 17.437 1.980 0.576 0.672 1.000 0.800 CB 1.231 10 residues pruned to eliminate duplicates Z: 7 7.407 1.309 1.390 0.703 1.000 0.500 N 0.804 6 residues pruned to eliminate duplicates Z: 8 8.045 1.597 0.755 0.784 1.000 0.571 CB 0.845 5 residues pruned to eliminate duplicates Z: 6 3.072 1.084 0.715 0.729 1.000 0.800 CB 0.601 5 residues pruned to eliminate duplicates Z: 7 4.462 1.483 0.249 0.498 1.000 0.667 N 0.986 5 residues pruned to eliminate duplicates 359 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 9 D: 6 E: 16 F: 6 G: 6 H: 10 I: 6 J: 6 K: 7 L: 6 M: 8 N: 6 O: 7 P: 10 Q: 9 R: 14 S: 6 T: 9 U: 13 V: 7 W: 10 X: 6 Y: 9 Z: 7 Z: 21 Z: 9 Z: 15 Z: 10 Z: 18 Z: 6 Z: 10 Z: 6 Z: 8 Z: 8 Z: 21 Z: 13 CC for partial structure against native data = 9.70 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.500, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.611, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.607, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6569 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1083 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.008 2.101 0.243 0.599 0.833 0.500 CB 1.197 B: 9 3.850 1.839 0.076 0.341 0.750 0.500 CB 1.090 C: 9 7.495 1.758 0.680 0.535 0.625 0.375 N 1.388 D: 9 9.598 2.383 -0.009 0.492 0.875 0.750 CB 1.657 5 residues pruned to eliminate duplicates E: 8 15.473 2.077 0.527 0.760 1.000 0.571 CB 1.464 F: 7 8.033 2.289 0.050 0.504 0.833 0.333 CB 1.631 G: 10 6.161 1.848 0.330 0.687 0.778 0.444 CB 0.905 H: 12 13.485 2.259 0.223 0.560 0.909 0.364 CB 1.528 11 residues pruned to eliminate duplicates I: 7 7.265 1.670 0.594 0.652 0.833 0.500 CB 1.160 J: 15 16.183 2.208 0.281 0.635 0.929 0.643 CB 1.451 12 residues pruned to eliminate duplicates K: 7 3.095 1.843 0.399 0.335 0.667 0.500 CB 0.880 L: 8 8.266 2.055 0.431 0.420 0.857 0.429 CB 1.347 6 residues pruned to eliminate duplicates M: 10 5.549 1.977 0.195 0.356 0.778 0.556 CB 1.176 8 residues pruned to eliminate duplicates N: 14 13.520 2.238 0.151 0.559 0.846 0.692 CB 1.624 14 residues pruned to eliminate duplicates O: 10 11.142 2.175 0.270 0.523 1.000 0.778 CB 1.315 10 residues pruned to eliminate duplicates P: 7 4.919 1.941 0.595 0.250 0.667 0.500 N 1.297 5 residues pruned to eliminate duplicates Q: 11 13.156 1.747 0.829 0.768 0.900 0.500 CB 1.141 R: 11 20.255 2.028 0.713 0.635 1.000 0.600 CB 1.624 8 residues pruned to eliminate duplicates S: 6 2.401 1.789 -0.069 0.298 0.600 0.400 CB 1.346 T: 7 3.470 1.884 0.270 0.787 0.833 0.667 CB 0.552 U: 15 15.874 2.066 0.728 0.639 0.929 0.786 CB 1.124 V: 10 3.985 1.882 0.361 0.442 0.667 0.556 CB 0.826 W: 8 2.728 1.807 0.187 0.340 0.857 0.571 CB 0.668 6 residues pruned to eliminate duplicates X: 6 5.431 2.160 -0.105 0.671 1.000 0.800 CB 1.073 4 residues pruned to eliminate duplicates Y: 8 6.022 1.542 0.439 0.583 0.857 0.429 CB 1.105 Z: 15 6.730 1.941 0.126 0.315 0.786 0.429 CB 1.285 Z: 7 2.664 1.672 0.502 0.266 0.500 0.500 CA 1.130 Z: 7 4.870 1.740 0.301 0.543 0.833 0.667 N 1.011 Z: 6 3.293 1.575 0.621 0.550 0.800 0.600 CB 0.687 Z: 7 4.543 1.638 -0.062 0.811 0.833 0.833 N 1.105 Z: 8 5.689 1.506 0.432 0.546 0.857 0.429 N 1.112 Z: 6 2.835 1.718 -0.148 0.832 0.800 0.800 CB 0.813 Z: 6 8.740 1.988 0.457 0.694 0.800 0.400 N 1.413 Z: 6 3.142 1.465 0.390 0.470 0.800 0.400 N 0.890 Z: 15 15.757 2.144 0.338 0.492 0.929 0.643 CB 1.594 15 residues pruned to eliminate duplicates Z: 8 6.978 1.886 0.269 0.556 0.857 0.571 CB 1.217 7 residues pruned to eliminate duplicates Z: 18 9.068 1.846 0.613 0.333 0.765 0.294 N 1.160 15 residues pruned to eliminate duplicates Z: 12 8.453 2.047 0.306 0.355 0.727 0.455 CB 1.532 Z: 6 6.761 1.831 0.598 0.359 0.800 0.600 N 1.504 Z: 6 7.337 1.914 0.447 0.722 0.800 0.400 CB 1.211 Z: 6 3.146 1.861 -0.067 0.539 0.600 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 6 2.614 1.728 0.219 0.299 0.600 0.600 CB 1.158 Z: 7 6.332 1.594 0.154 0.832 1.000 0.833 N 1.055 Z: 6 6.881 1.375 0.742 0.769 1.000 0.600 CB 1.012 Z: 6 3.565 1.446 0.612 0.601 1.000 0.600 N 0.621 Z: 9 6.314 2.036 0.283 0.394 0.875 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 6 2.312 1.588 0.374 0.189 0.800 0.400 CB 0.860 Z: 6 3.214 1.486 0.463 0.294 0.800 0.400 CB 1.040 Z: 7 8.446 1.881 0.213 0.723 1.000 0.667 CB 1.236 7 residues pruned to eliminate duplicates Z: 13 8.161 1.939 0.752 0.271 0.750 0.583 CB 1.199 Z: 14 5.259 1.847 0.062 0.360 0.769 0.385 CB 1.124 36 residues pruned to eliminate duplicates Z: 6 10.859 1.970 0.926 0.879 1.000 1.000 CB 0.928 6 residues pruned to eliminate duplicates Z: 8 5.029 1.695 0.482 0.385 0.571 0.429 N 1.496 6 residues pruned to eliminate duplicates Z: 6 2.518 2.042 -0.124 0.828 1.000 0.800 CB 0.474 6 residues pruned to eliminate duplicates Z: 6 6.816 2.063 0.169 0.770 1.000 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 5.252 1.569 1.168 0.393 0.800 0.600 CB 0.967 Z: 6 10.623 1.881 0.429 0.722 1.000 0.800 N 1.446 15 residues pruned to eliminate duplicates Z: 8 11.311 2.152 0.053 0.793 1.000 0.714 CB 1.459 15 residues pruned to eliminate duplicates Z: 6 6.599 1.481 1.180 0.767 0.800 0.800 CB 0.902 Z: 7 6.005 1.647 0.267 0.759 1.000 0.667 N 0.933 7 residues pruned to eliminate duplicates Z: 8 3.191 1.731 -0.067 0.339 0.857 0.857 CB 1.038 Z: 6 3.666 1.512 0.027 0.646 0.800 0.600 O 1.152 Z: 7 6.867 1.884 0.130 0.834 0.833 0.833 N 1.185 Z: 6 7.747 1.704 0.279 0.837 1.000 0.800 N 1.190 Z: 6 3.159 1.342 0.348 0.450 0.800 0.400 N 1.028 Z: 8 4.626 1.600 0.679 0.553 0.571 0.429 CB 1.082 Z: 6 6.249 1.515 0.412 0.589 1.000 0.800 N 1.200 Z: 10 5.916 1.712 0.378 0.261 0.778 0.333 O 1.412 3 residues pruned to eliminate duplicates Z: 12 4.280 1.662 0.221 0.319 0.818 0.455 CB 0.949 14 residues pruned to eliminate duplicates 6 0.352 1.545 0.116 0.402 0.800 0.400 CB 0.127 ? Z: 6 3.864 1.922 0.370 0.249 0.600 0.600 CA 1.460 Z: 10 9.826 1.900 0.685 0.668 0.889 0.444 N 0.986 7 residues pruned to eliminate duplicates 9 1.974 1.272 0.036 0.235 0.875 0.625 CB 0.823 ? Z: 6 4.585 1.817 0.092 0.702 1.000 0.600 CB 0.859 Z: 6 3.799 1.809 -0.281 0.727 0.800 0.200 O 1.331 Z: 8 3.411 1.417 0.282 0.365 1.000 0.714 CB 0.821 Z: 8 9.882 1.877 0.352 0.717 0.857 0.857 CB 1.411 12 residues pruned to eliminate duplicates Z: 14 11.956 1.894 0.560 0.452 0.923 0.615 N 1.276 21 residues pruned to eliminate duplicates Z: 7 3.189 1.576 0.751 0.595 0.667 0.500 N 0.647 7 residues pruned to eliminate duplicates Z: 9 7.290 1.651 0.875 0.342 0.750 0.500 CB 1.318 Z: 6 4.361 1.264 0.642 0.809 1.000 0.600 CB 0.718 Z: 6 4.969 1.882 0.182 0.828 1.000 0.800 CB 0.752 Z: 6 3.758 1.814 0.209 0.313 0.800 0.600 CB 1.178 Z: 6 3.790 1.348 0.362 0.730 1.000 0.800 CB 0.751 Z: 7 4.039 1.163 0.695 0.712 0.833 0.833 N 0.828 Z: 6 11.579 1.792 0.543 0.855 1.000 1.000 CB 1.382 Z: 7 2.025 1.508 -0.161 0.626 1.000 0.667 CB 0.580 Z: 8 4.929 1.717 0.089 0.811 0.857 0.714 CB 0.887 Z: 7 2.072 1.485 0.525 0.369 0.833 0.500 N 0.516 Z: 6 5.553 1.751 0.122 0.771 0.800 0.400 CB 1.243 6 residues pruned to eliminate duplicates 8 1.876 1.193 0.415 0.339 0.714 0.286 N 0.701 ? Z: 6 3.377 1.388 0.562 0.532 0.800 0.600 CB 0.844 Z: 7 2.985 1.264 0.756 0.409 0.833 0.667 CB 0.725 Z: 7 7.910 1.805 0.202 0.878 1.000 1.000 N 1.080 6 residues pruned to eliminate duplicates Z: 6 2.351 1.458 0.270 0.266 0.800 0.600 N 0.927 Z: 11 6.782 1.855 0.458 0.586 0.800 0.500 CB 0.914 10 residues pruned to eliminate duplicates Z: 6 2.956 1.490 0.391 0.468 0.600 0.600 N 1.098 Z: 6 2.445 1.337 0.083 0.342 0.800 0.600 N 1.121 Z: 7 3.418 1.454 0.350 0.346 0.833 0.500 CB 1.008 Z: 7 10.505 1.663 0.923 0.717 1.000 0.833 CA 1.101 6 residues pruned to eliminate duplicates Z: 8 4.702 1.377 0.508 0.647 0.857 0.714 CB 0.871 Z: 9 3.870 1.313 0.292 0.401 0.875 0.250 N 1.023 Z: 6 2.397 1.332 0.280 0.308 0.800 0.400 CB 0.973 Z: 6 5.790 1.714 0.014 0.690 1.000 0.800 O 1.252 5 residues pruned to eliminate duplicates Z: 6 3.919 1.362 0.740 0.369 0.800 0.400 O 1.063 Z: 13 3.317 1.606 0.141 0.445 0.833 0.500 CB 0.664 7 residues pruned to eliminate duplicates Z: 10 3.775 1.306 0.594 0.330 0.667 0.444 CB 1.093 Z: 8 2.332 1.750 0.511 0.142 0.714 0.286 CB 0.726 6 1.055 1.224 -0.007 0.290 0.600 0.600 CB 0.820 ? 6 1.565 1.232 0.745 0.300 0.600 0.600 N 0.678 ? Z: 7 2.827 1.201 0.444 0.406 0.833 0.333 O 0.881 Z: 18 6.149 1.671 0.446 0.373 0.824 0.235 CB 0.858 18 residues pruned to eliminate duplicates Z: 8 6.341 1.664 0.739 0.285 0.857 0.429 N 1.230 Z: 13 8.025 1.842 0.116 0.723 0.833 0.750 CB 1.106 10 residues pruned to eliminate duplicates Z: 9 5.418 1.608 0.443 0.641 1.000 0.625 N 0.723 Z: 7 3.916 1.292 0.463 0.447 1.000 0.500 CB 0.893 Z: 8 3.900 1.548 0.062 0.390 0.857 0.286 CB 1.176 7 1.322 1.009 0.619 0.303 0.833 0.333 O 0.494 ? Z: 6 2.498 1.388 0.147 0.298 0.800 0.600 N 1.099 6 residues pruned to eliminate duplicates 6 1.931 1.488 0.116 0.418 0.600 0.400 CB 0.945 ? Z: 7 6.654 1.747 0.107 0.821 0.833 0.667 N 1.276 Z: 10 3.505 1.649 0.176 0.270 0.889 0.333 CB 0.880 Z: 8 4.274 1.513 0.503 0.406 0.714 0.571 O 1.098 Z: 7 4.843 1.796 0.638 0.449 0.667 0.500 CB 1.061 Z: 10 4.084 1.698 0.411 0.276 0.889 0.556 CB 0.824 Z: 6 2.857 1.309 0.143 0.615 0.800 0.600 N 0.957 Z: 7 4.518 1.160 0.893 0.557 1.000 0.500 O 0.795 Z: 6 5.671 2.038 0.104 0.754 0.800 0.600 CB 1.123 6 residues pruned to eliminate duplicates Z: 8 3.281 1.337 0.424 0.539 0.857 0.429 CB 0.731 Z: 7 4.451 1.380 0.431 0.722 1.000 0.667 CB 0.753 Z: 12 10.280 2.115 0.355 0.440 0.818 0.636 CB 1.405 13 residues pruned to eliminate duplicates Z: 8 3.738 1.646 0.568 0.207 0.714 0.286 CB 1.084 Z: 11 4.028 1.473 0.491 0.209 0.800 0.400 CB 1.023 Z: 13 13.762 2.214 0.349 0.435 0.917 0.750 CB 1.551 13 residues pruned to eliminate duplicates Z: 8 6.234 1.565 0.399 0.472 1.000 0.286 CB 1.107 Z: 6 6.968 1.781 0.649 0.697 1.000 0.400 CB 0.886 6 residues pruned to eliminate duplicates Z: 13 8.353 1.902 0.413 0.319 0.917 0.583 CB 1.196 13 residues pruned to eliminate duplicates Z: 10 3.496 1.625 0.505 0.277 0.556 0.222 CB 1.103 Z: 6 4.044 1.848 -0.050 0.685 1.000 0.600 CB 0.869 Z: 9 5.272 1.766 0.466 0.364 0.625 0.500 N 1.333 8 residues pruned to eliminate duplicates Z: 12 12.715 1.950 0.343 0.821 1.000 0.727 CB 1.108 14 residues pruned to eliminate duplicates Z: 6 3.092 1.856 0.796 0.266 0.600 0.200 CB 0.903 Z: 6 5.450 1.746 0.236 0.461 1.000 1.000 O 1.176 Z: 6 4.093 1.581 0.171 0.432 0.800 0.400 O 1.326 Z: 9 4.599 2.024 0.359 0.461 0.875 0.375 CB 0.703 8 residues pruned to eliminate duplicates Z: 6 9.121 2.018 0.638 0.848 0.800 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 6 4.114 1.589 -0.085 0.569 1.000 0.600 CB 1.184 Z: 8 3.265 1.457 0.792 0.238 0.571 0.429 N 1.121 Z: 6 2.800 1.417 0.671 0.481 0.600 0.400 N 0.898 Z: 6 2.604 1.161 0.267 0.834 1.000 1.000 C 0.593 6 0.899 1.339 -0.020 0.393 0.600 0.400 CB 0.571 ? Z: 7 3.311 1.274 0.451 0.518 0.667 0.500 CB 1.077 Z: 6 2.379 1.136 0.494 0.517 0.800 0.600 N 0.770 Z: 8 2.952 1.351 0.504 0.380 0.571 0.286 CB 1.092 Z: 15 7.437 1.584 0.684 0.344 0.857 0.643 CB 1.030 16 residues pruned to eliminate duplicates Z: 11 3.757 1.402 0.202 0.378 0.800 0.300 CB 1.003 Z: 8 3.157 1.409 0.463 0.262 0.714 0.286 CB 1.064 Z: 8 7.306 2.082 -0.001 0.430 1.000 0.429 CB 1.427 8 residues pruned to eliminate duplicates Z: 6 3.537 1.502 0.969 0.482 0.600 0.600 CB 0.907 Z: 6 2.432 1.394 0.190 0.314 0.800 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 3.034 1.504 0.808 0.273 0.667 0.333 N 0.883 Z: 6 5.045 1.395 0.816 0.329 1.000 0.600 N 1.074 Z: 11 3.453 1.616 0.465 0.301 0.700 0.200 CB 0.823 Z: 6 3.710 1.550 0.439 0.541 0.800 0.600 CA 0.893 6 1.803 1.453 0.276 0.353 0.600 0.600 O 0.850 ? Z: 6 2.690 1.306 0.418 0.458 0.800 0.800 CB 0.847 Z: 8 5.430 1.751 0.285 0.521 0.857 0.286 N 1.041 6 1.739 1.129 0.438 0.453 0.800 0.800 CB 0.629 ? Z: 6 4.402 1.297 0.929 0.672 0.800 0.400 CB 0.839 Z: 6 4.221 1.469 1.177 0.341 0.600 0.400 O 1.169 7 1.496 1.248 0.212 0.320 0.833 0.333 CB 0.591 ? Z: 8 3.107 1.333 0.334 0.495 0.857 0.714 CB 0.774 6 0.986 1.426 0.036 0.483 0.600 0.600 CB 0.506 ? Z: 8 8.164 1.959 0.424 0.649 0.857 0.714 CB 1.123 Z: 7 2.168 1.577 0.389 0.252 0.667 0.500 CB 0.806 Z: 9 3.771 1.618 0.541 0.259 0.625 0.250 N 1.127 Z: 9 4.848 1.543 0.421 0.221 0.875 0.625 N 1.239 5 residues pruned to eliminate duplicates Z: 6 2.142 1.380 0.020 0.480 0.800 0.400 N 0.869 Z: 14 6.572 1.623 0.582 0.299 0.692 0.385 CB 1.283 7 residues pruned to eliminate duplicates Z: 9 3.789 1.446 0.419 0.341 0.750 0.500 N 1.034 Z: 7 3.063 1.365 -0.018 0.457 1.000 0.667 CB 0.975 Z: 6 3.393 1.516 0.615 0.422 0.600 0.600 CB 1.120 6 1.507 1.267 0.060 0.289 0.600 0.400 O 1.059 ? Z: 9 2.838 1.575 -0.140 0.437 0.750 0.375 N 1.055 Z: 6 2.996 1.527 0.738 0.181 0.800 0.400 C 0.927 Z: 6 2.648 1.682 0.154 0.258 0.600 0.200 CB 1.343 Z: 7 4.451 1.883 0.597 0.476 0.667 0.500 CB 0.929 7 residues pruned to eliminate duplicates Z: 8 2.895 1.303 0.584 0.429 0.571 0.286 CB 0.999 Using tripeptides from previous cycle as seeds Z: 6 5.052 1.600 0.492 0.375 0.800 0.400 O 1.352 7 residues pruned to eliminate duplicates Z: 6 7.243 1.760 0.488 0.482 1.000 1.000 CB 1.259 6 residues pruned to eliminate duplicates Z: 15 10.864 1.928 0.412 0.365 0.929 0.429 N 1.327 13 residues pruned to eliminate duplicates Z: 7 5.674 1.858 0.181 0.379 0.833 0.500 N 1.441 7 residues pruned to eliminate duplicates Z: 15 7.827 2.010 0.198 0.372 0.714 0.429 CB 1.394 15 residues pruned to eliminate duplicates Z: 17 9.351 1.998 0.491 0.330 0.688 0.312 N 1.376 17 residues pruned to eliminate duplicates Z: 17 9.116 2.038 0.400 0.361 0.750 0.438 CB 1.236 17 residues pruned to eliminate duplicates Z: 12 9.138 2.084 0.346 0.338 0.818 0.364 CB 1.434 12 residues pruned to eliminate duplicates Z: 16 8.830 2.005 0.349 0.298 0.800 0.333 CB 1.320 Z: 8 4.357 1.701 0.172 0.363 0.714 0.571 CA 1.340 8 residues pruned to eliminate duplicates Z: 7 3.974 1.311 0.646 0.447 1.000 0.667 N 0.794 7 residues pruned to eliminate duplicates Z: 8 6.948 2.091 0.239 0.469 0.714 0.429 CB 1.464 8 residues pruned to eliminate duplicates Z: 7 5.287 2.016 0.166 0.566 0.667 0.500 N 1.292 7 residues pruned to eliminate duplicates Z: 7 9.091 2.037 0.420 0.638 0.833 0.500 CB 1.353 8 residues pruned to eliminate duplicates Z: 6 5.042 1.412 0.663 0.633 1.000 0.600 CB 0.848 Z: 7 6.700 1.499 0.673 0.795 1.000 0.667 CB 0.842 6 residues pruned to eliminate duplicates Z: 6 3.156 1.337 0.153 0.361 1.000 0.400 CB 1.063 Z: 9 6.763 1.993 -0.105 0.583 1.000 0.625 N 1.237 7 residues pruned to eliminate duplicates Z: 10 11.284 1.973 0.253 0.620 1.000 0.778 N 1.359 10 residues pruned to eliminate duplicates Z: 7 13.344 2.046 0.204 0.889 1.000 1.000 N 1.592 7 residues pruned to eliminate duplicates Z: 10 7.157 1.994 0.063 0.507 0.778 0.556 CB 1.436 10 residues pruned to eliminate duplicates Z: 7 8.249 1.999 -0.012 0.773 1.000 0.667 N 1.340 7 residues pruned to eliminate duplicates Z: 9 6.661 2.039 0.131 0.556 0.750 0.500 N 1.289 9 residues pruned to eliminate duplicates Z: 8 3.980 1.791 0.940 0.450 0.571 0.286 N 0.797 Z: 6 6.907 1.988 0.208 0.572 0.800 0.800 CA 1.500 6 residues pruned to eliminate duplicates Z: 9 7.765 1.816 0.272 0.438 0.875 0.625 CA 1.449 9 residues pruned to eliminate duplicates Z: 6 5.701 1.857 0.488 0.566 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 7 9.193 1.798 0.858 0.490 0.833 0.167 CB 1.362 5 residues pruned to eliminate duplicates Z: 6 2.798 1.509 1.055 0.272 0.600 0.200 O 0.870 Z: 6 5.104 1.499 0.768 0.448 1.000 1.000 CB 0.909 14 residues pruned to eliminate duplicates Z: 6 2.429 1.412 0.330 0.233 1.000 0.600 N 0.790 Z: 6 8.747 1.774 0.424 0.777 1.000 0.400 CB 1.213 Z: 7 6.369 1.640 0.487 0.806 0.833 0.667 N 0.980 13 residues pruned to eliminate duplicates Z: 9 11.589 1.873 0.619 0.541 1.000 0.375 CB 1.298 15 residues pruned to eliminate duplicates Z: 7 5.738 1.800 0.549 0.616 0.667 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 8 5.671 1.977 0.514 0.447 0.571 0.286 N 1.324 8 residues pruned to eliminate duplicates Z: 7 6.156 1.957 0.298 0.493 0.833 0.167 N 1.195 7 residues pruned to eliminate duplicates Z: 8 10.114 1.928 0.758 0.538 0.857 0.429 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 3.264 1.490 0.531 0.531 0.800 0.200 O 0.776 6 residues pruned to eliminate duplicates Z: 12 3.343 1.789 0.190 0.045 0.727 0.273 CB 1.193 6 1.845 1.227 0.760 0.447 0.800 0.400 CB 0.505 ? Z: 7 3.093 1.628 0.427 0.301 0.833 0.500 CB 0.815 Z: 6 4.771 1.563 0.421 0.454 1.000 0.600 O 1.007 Z: 6 11.952 2.130 0.876 0.661 1.000 0.400 CB 1.153 6 residues pruned to eliminate duplicates Z: 8 6.183 1.827 0.666 0.319 0.714 0.429 CB 1.313 6 residues pruned to eliminate duplicates Z: 11 15.996 1.692 0.779 0.745 1.000 0.500 N 1.349 13 residues pruned to eliminate duplicates Z: 9 16.563 2.016 0.982 0.764 0.875 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 9 6.882 1.724 0.739 0.619 0.750 0.500 N 0.967 9 residues pruned to eliminate duplicates 6 1.016 1.506 1.346 0.272 0.400 0.000 N 0.416 ? Z: 8 3.841 1.792 0.509 0.233 0.714 0.143 CB 1.026 18 residues pruned to eliminate duplicates Z: 9 6.667 1.844 0.596 0.309 0.750 0.250 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 2.235 1.562 0.834 0.332 0.800 0.600 CB 0.524 Z: 6 6.100 2.010 -0.007 0.551 1.000 1.000 CB 1.300 Z: 6 13.427 1.973 0.546 0.775 1.000 0.600 N 1.545 5 residues pruned to eliminate duplicates Z: 6 11.629 1.893 0.724 0.693 1.000 0.600 CA 1.335 7 residues pruned to eliminate duplicates Z: 7 6.504 1.818 0.261 0.875 1.000 0.833 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 5.165 1.839 0.259 0.796 0.833 0.333 CB 0.843 7 residues pruned to eliminate duplicates Z: 6 3.943 2.042 0.418 0.772 1.000 0.600 CB 0.479 6 residues pruned to eliminate duplicates Z: 7 5.543 1.929 0.211 0.811 1.000 0.333 CB 0.738 6 residues pruned to eliminate duplicates Z: 9 6.970 1.960 0.048 0.741 0.875 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 9 9.528 2.023 0.619 0.545 0.875 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 9 6.288 2.015 0.065 0.617 0.875 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 14 10.538 1.855 0.489 0.724 0.769 0.462 CB 1.124 14 residues pruned to eliminate duplicates Z: 14 14.403 1.887 0.705 0.791 0.923 0.692 CB 1.042 14 residues pruned to eliminate duplicates Z: 14 11.447 1.867 0.752 0.652 0.846 0.462 CB 0.996 14 residues pruned to eliminate duplicates Z: 16 11.127 1.923 0.514 0.530 0.800 0.400 CB 1.198 16 residues pruned to eliminate duplicates Z: 14 8.982 1.917 0.429 0.582 0.846 0.615 CB 0.992 14 residues pruned to eliminate duplicates Z: 13 12.988 2.015 0.497 0.611 0.917 0.583 CB 1.220 13 residues pruned to eliminate duplicates Z: 11 3.656 1.665 0.622 0.279 0.500 0.200 N 1.099 11 residues pruned to eliminate duplicates Z: 6 3.946 1.647 0.924 0.192 0.600 0.400 N 1.342 5 residues pruned to eliminate duplicates Z: 6 2.366 1.604 0.039 0.432 0.600 0.600 N 1.135 Z: 7 7.147 1.862 0.468 0.639 0.833 0.167 N 1.125 8 residues pruned to eliminate duplicates Z: 6 5.582 1.918 0.448 0.677 0.800 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 8 7.350 1.989 0.471 0.235 1.000 0.143 N 1.291 7 residues pruned to eliminate duplicates Z: 9 9.210 1.791 0.546 0.630 1.000 0.500 CB 1.041 8 residues pruned to eliminate duplicates Z: 9 7.298 1.771 0.586 0.682 0.750 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 9 7.839 1.783 0.671 0.627 0.875 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 13 9.635 2.153 0.056 0.395 0.917 0.667 CB 1.492 21 residues pruned to eliminate duplicates Z: 10 10.860 2.287 0.161 0.522 1.000 0.667 CB 1.334 9 residues pruned to eliminate duplicates Z: 6 4.767 1.525 0.333 0.418 1.000 0.800 CA 1.143 6 residues pruned to eliminate duplicates Z: 9 11.620 2.269 0.194 0.604 0.875 0.750 CB 1.569 9 residues pruned to eliminate duplicates Z: 7 8.989 2.208 0.222 0.480 1.000 0.667 N 1.388 7 residues pruned to eliminate duplicates Z: 15 16.309 2.235 0.229 0.555 0.929 0.500 CB 1.621 15 residues pruned to eliminate duplicates Z: 17 14.693 2.146 0.241 0.460 0.938 0.625 CB 1.532 17 residues pruned to eliminate duplicates Z: 16 13.679 2.209 0.388 0.449 0.800 0.467 CB 1.517 16 residues pruned to eliminate duplicates Z: 16 15.405 2.170 0.340 0.465 1.000 0.400 CB 1.417 16 residues pruned to eliminate duplicates Z: 14 19.769 2.191 0.444 0.605 1.000 0.769 CB 1.569 14 residues pruned to eliminate duplicates Z: 10 13.473 1.769 0.655 0.756 0.889 0.556 N 1.373 9 residues pruned to eliminate duplicates Z: 8 10.479 1.675 0.755 0.695 0.857 0.571 N 1.316 8 residues pruned to eliminate duplicates Z: 9 4.483 1.833 0.273 0.592 0.625 0.375 CB 0.996 9 residues pruned to eliminate duplicates Z: 12 8.543 1.542 0.669 0.532 0.818 0.455 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 8.768 1.765 0.724 0.518 0.800 0.600 CB 1.119 11 residues pruned to eliminate duplicates Z: 9 14.004 1.922 0.604 0.764 1.000 0.375 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 8.424 1.919 0.793 0.629 0.625 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 8 6.297 1.722 0.372 0.662 0.714 0.571 CB 1.214 6 residues pruned to eliminate duplicates Z: 11 7.302 1.653 0.653 0.617 0.900 0.500 N 0.841 10 residues pruned to eliminate duplicates Z: 12 13.021 1.838 0.722 0.605 0.909 0.636 CB 1.235 11 residues pruned to eliminate duplicates Z: 10 11.747 1.882 0.499 0.637 0.889 0.556 N 1.374 10 residues pruned to eliminate duplicates Z: 16 12.372 1.783 0.587 0.519 0.867 0.400 N 1.278 15 residues pruned to eliminate duplicates Z: 11 7.871 1.853 0.255 0.583 0.700 0.500 CB 1.411 11 residues pruned to eliminate duplicates Z: 11 9.188 2.100 0.320 0.622 0.900 0.500 CB 1.038 10 residues pruned to eliminate duplicates Z: 10 14.996 2.002 0.707 0.693 0.889 0.556 N 1.379 10 residues pruned to eliminate duplicates Z: 12 9.936 2.048 0.466 0.550 0.818 0.455 CB 1.161 12 residues pruned to eliminate duplicates Z: 16 9.356 1.988 0.271 0.419 0.800 0.533 CB 1.301 11 residues pruned to eliminate duplicates Z: 11 11.248 1.862 0.301 0.614 1.000 0.500 N 1.317 11 residues pruned to eliminate duplicates Z: 11 9.559 2.112 0.372 0.578 0.900 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 23 11.775 1.787 0.644 0.373 0.818 0.318 CB 1.197 17 residues pruned to eliminate duplicates Z: 8 10.015 1.830 0.437 0.575 1.000 0.714 N 1.338 11 residues pruned to eliminate duplicates Z: 6 5.985 1.566 0.457 0.454 1.000 1.000 CA 1.229 Z: 9 9.250 1.814 0.811 0.469 0.750 0.500 CB 1.370 12 residues pruned to eliminate duplicates Z: 6 15.686 2.070 0.692 0.860 0.800 0.600 O 1.841 7 residues pruned to eliminate duplicates Z: 7 11.418 1.693 0.643 0.807 1.000 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 7 5.904 2.008 0.256 0.606 0.833 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 9 6.181 2.043 0.445 0.391 0.750 0.500 CB 1.108 Z: 6 14.980 2.058 1.182 0.848 1.000 0.800 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 10.894 1.825 0.616 0.808 1.000 0.400 N 1.262 6 residues pruned to eliminate duplicates Z: 9 6.659 1.677 0.706 0.637 1.000 0.500 N 0.724 9 residues pruned to eliminate duplicates Z: 7 9.911 1.903 0.664 0.659 0.833 0.333 CA 1.323 Z: 8 8.121 1.829 0.747 0.564 0.857 0.286 N 1.053 8 residues pruned to eliminate duplicates Z: 9 6.488 1.713 0.735 0.486 0.875 0.250 N 0.895 8 residues pruned to eliminate duplicates Z: 9 9.083 1.659 0.536 0.745 1.000 0.500 N 1.012 8 residues pruned to eliminate duplicates Z: 6 4.895 1.940 0.132 0.471 0.800 0.200 N 1.283 6 residues pruned to eliminate duplicates Z: 8 6.825 1.907 0.416 0.595 0.714 0.429 N 1.221 8 residues pruned to eliminate duplicates Z: 6 8.463 2.084 0.188 0.712 1.000 0.600 N 1.263 6 residues pruned to eliminate duplicates Z: 7 8.084 2.004 -0.004 0.705 1.000 0.333 N 1.372 5 residues pruned to eliminate duplicates Z: 7 8.402 1.992 0.212 0.659 0.833 0.333 N 1.471 8 residues pruned to eliminate duplicates Z: 7 8.915 2.055 0.008 0.652 1.000 0.333 N 1.524 8 residues pruned to eliminate duplicates Z: 9 8.054 1.837 0.163 0.645 1.000 0.375 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 11.257 2.135 0.048 0.677 1.000 0.667 CB 1.746 7 residues pruned to eliminate duplicates Z: 6 4.633 1.533 0.661 0.445 1.000 0.800 N 0.861 6 residues pruned to eliminate duplicates Z: 12 9.392 1.984 0.402 0.502 0.909 0.636 CB 1.118 12 residues pruned to eliminate duplicates Z: 10 4.823 1.796 0.778 0.289 0.778 0.444 CB 0.820 10 residues pruned to eliminate duplicates Z: 15 11.133 2.066 0.269 0.506 0.857 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 19 10.932 1.802 0.349 0.504 1.000 0.611 CB 1.055 17 residues pruned to eliminate duplicates Z: 8 6.321 1.548 1.031 0.848 1.000 0.571 N 0.564 8 residues pruned to eliminate duplicates Z: 9 11.544 1.707 0.753 0.814 1.000 0.625 CB 1.038 8 residues pruned to eliminate duplicates Z: 8 7.011 1.555 1.086 0.704 0.857 0.571 CB 0.792 8 residues pruned to eliminate duplicates Z: 8 8.354 1.564 0.959 0.725 1.000 0.857 CB 0.841 5 residues pruned to eliminate duplicates Z: 6 4.556 1.310 0.809 0.701 1.000 0.600 CB 0.716 6 residues pruned to eliminate duplicates Z: 8 5.138 1.626 0.517 0.807 0.857 0.714 CB 0.703 8 residues pruned to eliminate duplicates 7 0.461 1.459 0.814 0.774 0.833 0.333 CB 0.067 ? Z: 6 3.021 1.787 0.202 0.373 0.800 0.800 CB 0.901 322 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 6 D: 6 E: 7 F: 6 G: 9 H: 6 I: 6 J: 7 K: 8 L: 7 M: 6 N: 7 O: 16 P: 10 Q: 7 R: 6 S: 9 T: 10 U: 10 V: 11 W: 6 X: 8 Y: 15 Z: 6 Z: 9 Z: 12 Z: 19 Z: 8 Z: 6 Z: 9 Z: 8 Z: 22 Z: 6 Z: 9 CC for partial structure against native data = 9.37 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.507, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.601, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6530 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1075 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.012 1.964 0.484 0.479 0.833 0.500 N 1.548 B: 7 3.114 1.948 0.184 0.329 0.667 0.333 CB 0.997 C: 6 7.411 1.741 0.106 0.820 1.000 0.800 N 1.304 5 residues pruned to eliminate duplicates D: 10 5.814 1.968 0.280 0.647 0.778 0.667 CB 0.862 E: 8 9.558 1.646 0.508 0.580 1.000 0.714 N 1.348 7 residues pruned to eliminate duplicates F: 8 4.554 1.967 0.131 0.389 0.714 0.286 CB 1.219 G: 6 8.233 1.964 0.077 0.798 1.000 0.600 N 1.342 H: 6 16.690 2.311 0.746 0.755 1.000 0.600 CB 1.474 I: 6 4.920 1.764 0.107 0.578 0.800 0.600 CB 1.308 J: 6 2.360 1.715 0.367 0.639 0.600 0.600 CB 0.659 K: 12 6.342 1.901 0.404 0.359 0.909 0.636 CB 0.918 L: 7 2.811 1.749 0.301 0.329 0.500 0.333 CB 1.217 7 residues pruned to eliminate duplicates M: 6 6.053 2.054 0.263 0.581 0.800 0.600 N 1.207 N: 7 7.468 1.713 0.700 0.871 1.000 0.667 O 0.763 O: 8 10.927 1.860 0.322 0.764 1.000 0.714 N 1.329 P: 8 8.157 1.569 0.505 0.730 1.000 0.714 CB 1.061 8 residues pruned to eliminate duplicates Q: 12 10.950 2.051 0.271 0.531 1.000 0.636 CB 1.228 12 residues pruned to eliminate duplicates R: 9 10.555 2.027 0.447 0.621 0.875 0.625 CB 1.298 9 residues pruned to eliminate duplicates S: 10 3.275 1.493 0.325 0.256 0.778 0.333 CB 0.939 T: 8 9.149 1.980 0.391 0.655 0.857 0.571 CB 1.267 U: 12 7.300 1.903 0.085 0.431 1.000 0.545 CB 1.144 12 residues pruned to eliminate duplicates V: 6 7.959 1.849 0.302 0.720 1.000 0.600 N 1.211 W: 7 5.027 1.695 0.288 0.566 0.667 0.500 CB 1.324 X: 6 3.008 2.218 0.829 0.816 0.800 0.400 CB 0.315 6 residues pruned to eliminate duplicates Y: 6 9.661 2.190 0.229 0.787 1.000 0.800 CB 1.247 6 residues pruned to eliminate duplicates Z: 12 9.330 1.903 0.232 0.529 0.909 0.545 CB 1.282 Z: 6 4.416 2.013 0.283 0.546 0.600 0.600 N 1.219 6 residues pruned to eliminate duplicates Z: 6 7.261 1.903 0.447 0.811 1.000 1.000 CB 0.899 Z: 7 6.121 1.808 0.572 0.365 0.833 0.500 CB 1.219 Z: 10 8.877 2.053 0.285 0.352 0.889 0.556 CB 1.480 10 residues pruned to eliminate duplicates Z: 7 3.708 1.611 0.429 0.413 0.667 0.500 N 1.080 Z: 8 11.472 2.097 0.547 0.694 0.857 0.571 CB 1.306 Z: 6 8.633 1.958 0.529 0.833 1.000 0.800 CB 0.967 6 residues pruned to eliminate duplicates Z: 10 6.997 1.854 0.653 0.390 0.889 0.667 CB 0.963 Z: 6 3.089 1.819 0.158 0.304 0.600 0.400 CB 1.359 6 1.901 1.667 0.376 0.427 0.800 0.400 N 0.500 ? Z: 6 7.310 1.765 0.660 0.684 0.800 0.600 CB 1.179 Z: 9 8.485 1.886 0.758 0.479 0.750 0.375 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 3.449 1.565 0.393 0.294 0.625 0.375 N 1.127 Z: 12 7.081 1.764 0.254 0.626 0.909 0.636 CB 0.943 Z: 7 2.907 1.546 0.539 0.271 0.667 0.500 CB 0.970 Z: 6 3.904 1.492 0.188 0.590 1.000 0.800 CB 0.904 Z: 6 3.061 1.630 -0.006 0.461 0.800 0.600 N 1.098 Z: 13 11.949 1.884 0.556 0.561 0.833 0.667 CB 1.331 8 residues pruned to eliminate duplicates Z: 9 6.598 1.738 0.646 0.272 0.750 0.500 CB 1.408 6 residues pruned to eliminate duplicates Z: 7 6.368 1.523 0.370 0.683 0.833 0.667 N 1.264 Z: 11 13.845 2.087 0.603 0.652 0.900 0.700 CB 1.263 13 residues pruned to eliminate duplicates Z: 10 7.791 1.783 0.545 0.402 0.889 0.667 N 1.176 Z: 9 6.941 1.785 0.424 0.616 0.625 0.625 O 1.384 Z: 12 5.648 1.973 -0.124 0.345 0.818 0.636 CB 1.425 12 residues pruned to eliminate duplicates Z: 8 9.394 1.614 0.374 0.794 1.000 0.857 CB 1.237 6 residues pruned to eliminate duplicates Z: 7 14.296 1.810 0.617 0.842 1.000 0.500 CA 1.486 Z: 9 6.901 1.783 0.187 0.753 0.750 0.625 O 1.227 Z: 11 14.313 1.795 0.997 0.574 0.800 0.600 CA 1.469 9 residues pruned to eliminate duplicates Z: 11 6.023 2.163 -0.058 0.453 1.000 0.600 CB 0.981 Z: 6 5.106 1.830 0.519 0.636 0.800 0.400 N 0.904 8 residues pruned to eliminate duplicates Z: 6 4.309 2.103 0.512 0.359 0.600 0.600 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 4.176 1.563 0.405 0.423 0.667 0.667 O 1.262 6 1.628 1.486 0.368 0.352 0.800 0.400 CB 0.526 ? Z: 6 6.419 1.494 0.535 0.648 1.000 1.000 N 1.090 Z: 8 2.787 1.377 0.435 0.290 0.714 0.714 N 0.944 Z: 8 5.859 1.742 0.916 0.310 0.714 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 9 9.167 1.860 0.231 0.639 1.000 0.750 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 4.931 1.548 0.227 0.380 0.857 0.429 CB 1.301 Z: 7 9.492 1.707 0.680 0.599 1.000 0.500 CB 1.229 Z: 6 9.852 2.145 0.678 0.847 1.000 0.800 CB 0.909 6 residues pruned to eliminate duplicates Z: 6 5.278 2.087 0.056 0.428 0.800 0.600 CB 1.442 5 residues pruned to eliminate duplicates 6 1.334 1.725 -0.085 0.206 0.800 0.400 CB 0.669 ? Z: 6 2.462 1.055 0.626 0.833 1.000 0.800 O 0.482 6 1.155 1.505 0.800 0.296 0.400 0.400 CB 0.599 ? Z: 6 2.840 1.326 0.152 0.554 0.800 0.600 CA 0.986 Z: 12 5.737 2.021 -0.008 0.585 0.909 0.545 CB 0.875 Z: 6 13.820 1.657 1.432 0.744 1.000 0.600 CB 1.233 Z: 9 4.756 1.798 0.374 0.335 0.750 0.250 CB 1.086 9 residues pruned to eliminate duplicates 6 0.652 1.244 0.935 0.551 0.800 0.800 N 0.144 ? Z: 9 10.356 1.637 0.481 0.753 1.000 0.750 N 1.205 8 residues pruned to eliminate duplicates Z: 8 3.384 1.887 0.136 0.384 0.857 0.429 CB 0.788 7 residues pruned to eliminate duplicates Z: 6 3.198 1.350 0.300 0.486 1.000 0.800 CB 0.826 Z: 6 4.595 1.692 0.893 0.189 0.800 0.400 CB 1.164 Z: 8 6.036 1.756 -0.071 0.676 1.000 0.857 O 1.190 8 residues pruned to eliminate duplicates Z: 6 4.692 1.776 0.371 0.546 0.800 0.400 CB 1.031 Z: 9 7.561 1.658 0.467 0.796 0.875 0.625 CB 0.969 Z: 6 5.663 1.809 0.124 0.469 0.800 0.400 N 1.607 Z: 7 4.611 1.399 0.086 0.698 0.833 0.667 CB 1.242 Z: 13 9.493 1.892 0.448 0.542 0.833 0.417 CB 1.153 Z: 10 2.970 1.779 -0.090 0.417 0.778 0.444 CB 0.857 Z: 8 6.223 1.656 0.142 0.868 1.000 0.714 CB 0.909 Z: 6 2.244 1.837 0.018 0.441 0.800 0.600 CB 0.713 Z: 8 8.885 1.631 0.883 0.535 1.000 0.714 CA 1.056 Z: 7 5.621 1.834 0.340 0.551 0.833 0.500 CB 1.066 6 residues pruned to eliminate duplicates Z: 12 7.753 1.542 0.664 0.628 0.727 0.545 O 1.111 14 residues pruned to eliminate duplicates Z: 8 6.103 1.732 0.639 0.581 0.571 0.429 O 1.315 8 residues pruned to eliminate duplicates Z: 6 5.519 1.337 0.580 0.704 1.000 0.600 N 0.970 Z: 9 5.109 1.516 0.384 0.622 0.875 0.500 N 0.877 Z: 7 8.310 1.879 0.316 0.718 1.000 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 6 3.311 1.735 -0.026 0.483 0.800 0.600 CB 1.115 Z: 6 2.163 1.310 0.530 0.394 0.600 0.400 CB 0.899 7 1.892 1.244 -0.087 0.247 1.000 0.500 O 0.911 ? 9 1.365 1.628 -0.116 0.384 0.750 0.500 CB 0.506 ? Z: 9 2.528 1.543 0.618 0.278 0.750 0.250 CB 0.613 6 1.348 1.287 0.404 0.467 0.600 0.600 N 0.575 ? Z: 10 3.133 1.507 0.440 0.254 1.000 0.222 CB 0.638 Z: 7 10.498 2.108 0.269 0.718 0.833 0.500 CB 1.579 5 residues pruned to eliminate duplicates Z: 7 2.142 1.555 0.673 0.279 0.500 0.333 CB 0.862 Z: 7 4.841 1.471 0.197 0.815 0.833 0.667 CB 1.024 Z: 10 6.526 1.390 0.677 0.501 0.889 0.444 O 1.049 Z: 9 6.418 1.913 0.386 0.367 0.750 0.500 CB 1.316 6 1.126 1.349 0.133 0.150 0.600 0.400 N 0.845 ? Z: 15 3.861 1.409 0.815 0.178 0.643 0.286 CB 0.925 Z: 7 4.062 1.358 0.297 0.559 0.833 0.667 O 1.067 Z: 12 7.634 1.740 0.505 0.891 0.727 0.545 N 0.869 Z: 7 2.560 1.605 -0.021 0.171 0.833 0.500 N 1.190 Z: 6 6.553 1.698 0.047 0.789 1.000 1.000 O 1.278 Z: 6 3.144 1.465 0.742 0.333 0.600 0.400 O 1.102 Z: 8 5.387 2.014 0.000 0.440 0.857 0.429 CB 1.256 8 residues pruned to eliminate duplicates Z: 6 3.717 1.631 0.235 0.373 0.800 0.400 CB 1.182 Z: 6 3.347 1.723 0.805 0.294 0.600 0.400 CB 1.010 Z: 7 7.457 1.429 1.078 0.759 1.000 0.667 CB 0.814 6 1.238 1.001 -0.072 0.366 0.800 0.400 N 0.861 ? Z: 8 3.034 1.155 0.649 0.448 0.857 0.571 CB 0.741 Z: 6 10.719 1.871 0.734 0.693 0.800 0.800 N 1.548 6 residues pruned to eliminate duplicates Z: 8 3.895 1.256 1.060 0.343 0.857 0.429 N 0.787 Z: 6 5.778 1.624 0.337 0.493 1.000 0.800 N 1.198 5 residues pruned to eliminate duplicates Z: 8 2.432 1.391 0.499 0.274 0.571 0.429 O 0.997 Z: 10 4.169 1.254 0.776 0.467 0.778 0.444 CB 0.830 6 1.949 1.097 0.258 0.578 0.800 0.600 CB 0.733 ? Z: 10 3.253 1.661 0.128 0.342 0.667 0.667 CB 1.031 7 1.984 1.429 -0.142 0.432 0.833 0.667 N 0.850 ? Z: 8 2.692 1.457 0.453 0.387 0.571 0.143 CB 0.948 Z: 12 3.602 1.509 0.752 0.268 0.636 0.182 CB 0.841 12 residues pruned to eliminate duplicates Z: 7 2.140 1.279 -0.042 0.346 0.833 0.500 CB 1.011 7 1.576 1.176 0.360 0.232 0.667 0.333 C 0.824 ? Z: 8 3.288 1.449 0.471 0.249 0.714 0.429 N 1.090 Z: 7 3.114 1.725 0.226 0.126 0.833 0.500 N 1.151 Z: 8 3.242 1.737 0.411 0.175 0.571 0.143 N 1.296 Z: 6 3.041 1.227 0.212 0.572 0.800 0.400 CB 1.067 Z: 8 3.213 1.328 0.431 0.327 0.714 0.429 CB 1.081 6 1.373 1.547 0.402 0.298 0.400 0.400 CB 0.887 ? 7 1.253 1.158 0.416 0.393 0.667 0.667 CB 0.524 ? Z: 10 2.867 1.497 0.133 0.333 0.667 0.556 CB 1.014 Z: 10 3.493 1.200 0.357 0.339 0.889 0.667 C 0.958 Z: 7 8.465 2.053 0.428 0.624 1.000 1.000 CB 1.048 7 residues pruned to eliminate duplicates 6 1.146 1.287 0.177 0.292 0.800 0.400 N 0.534 ? Z: 7 3.310 1.233 0.459 0.422 0.833 0.333 N 0.977 Z: 7 5.128 1.843 0.376 0.278 0.833 0.500 N 1.273 7 residues pruned to eliminate duplicates Z: 7 3.015 1.264 0.532 0.505 0.833 0.500 CB 0.759 Z: 7 6.244 1.877 1.132 0.288 0.667 0.167 N 1.212 Z: 7 5.484 1.847 0.544 0.306 0.667 0.667 CB 1.461 Z: 6 2.801 1.374 0.250 0.548 0.800 0.600 N 0.870 Z: 8 2.305 1.291 0.272 0.288 0.857 0.571 N 0.786 7 1.664 1.199 0.383 0.451 0.667 0.500 CB 0.646 ? Z: 8 4.486 1.436 0.758 0.372 0.714 0.571 CB 1.078 Z: 8 3.855 1.276 0.165 0.635 0.857 0.429 N 1.007 Z: 6 2.249 1.508 0.440 0.310 0.600 0.400 CB 0.952 6 residues pruned to eliminate duplicates Z: 8 3.174 1.496 0.434 0.315 0.714 0.571 CB 0.961 Z: 8 3.510 1.270 0.179 0.528 0.857 0.429 N 1.005 Z: 10 2.480 1.338 0.082 0.290 0.778 0.333 CB 0.929 Z: 7 2.360 1.307 0.377 0.346 0.833 0.333 CB 0.759 9 1.958 1.513 0.136 0.301 0.750 0.500 N 0.670 ? Z: 6 3.715 1.222 0.895 0.561 0.800 0.400 CA 0.845 Z: 13 6.255 1.527 0.513 0.377 0.750 0.417 CB 1.188 Z: 9 4.045 1.390 0.384 0.375 0.875 0.375 CB 0.971 Z: 7 2.659 1.294 0.187 0.381 0.833 0.500 N 0.963 Z: 6 4.049 1.529 0.647 0.274 0.800 0.200 C 1.161 7 1.657 1.433 0.646 0.291 0.667 0.333 N 0.544 ? Z: 8 2.215 1.417 0.072 0.444 0.714 0.429 CB 0.817 Z: 12 6.188 1.767 0.138 0.548 0.909 0.727 CB 0.974 25 residues pruned to eliminate duplicates Z: 8 3.525 1.193 0.665 0.400 0.714 0.286 CA 1.043 Using tripeptides from previous cycle as seeds Z: 9 7.083 2.054 0.388 0.464 0.875 0.375 CB 1.041 10 residues pruned to eliminate duplicates Z: 6 2.850 1.343 0.507 0.345 1.000 0.400 N 0.745 5 residues pruned to eliminate duplicates Z: 10 4.133 1.641 0.294 0.395 0.778 0.667 CB 0.931 10 residues pruned to eliminate duplicates Z: 9 2.980 1.888 0.225 0.347 0.750 0.500 CB 0.717 9 residues pruned to eliminate duplicates Z: 9 3.803 1.645 0.404 0.293 0.625 0.250 O 1.175 6 residues pruned to eliminate duplicates Z: 7 2.097 1.507 -0.088 0.357 0.833 0.667 CB 0.873 7 residues pruned to eliminate duplicates Z: 6 2.240 1.465 0.391 0.477 1.000 0.400 CB 0.503 Z: 7 6.632 1.363 0.404 0.831 1.000 0.500 N 1.063 6 residues pruned to eliminate duplicates Z: 7 5.445 1.333 0.328 0.814 1.000 1.000 N 0.956 7 residues pruned to eliminate duplicates Z: 7 5.938 1.670 0.338 0.561 0.833 0.333 N 1.228 7 residues pruned to eliminate duplicates Z: 6 7.018 1.974 0.662 0.649 0.800 0.600 CA 1.040 6 residues pruned to eliminate duplicates Z: 6 10.283 1.977 0.555 0.589 1.000 0.800 N 1.374 6 residues pruned to eliminate duplicates Z: 7 6.461 1.686 0.799 0.566 0.833 0.500 CB 0.979 Z: 6 2.499 1.549 0.326 0.293 0.600 0.400 N 1.144 Z: 7 3.872 1.624 0.321 0.501 0.667 0.500 O 1.104 4 residues pruned to eliminate duplicates Z: 6 3.390 1.579 0.749 0.322 0.600 0.000 O 1.113 Z: 7 4.784 1.297 0.636 0.541 0.833 0.667 O 1.060 6 1.573 1.856 0.075 0.102 0.600 0.400 CB 0.977 ? Z: 7 9.174 1.809 0.227 0.708 1.000 0.333 CA 1.397 6 residues pruned to eliminate duplicates Z: 6 9.004 1.917 0.233 0.792 1.000 0.800 CB 1.319 7 residues pruned to eliminate duplicates Z: 6 10.718 1.850 0.778 0.776 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 10.069 1.873 0.729 0.769 1.000 0.600 CB 1.095 6 residues pruned to eliminate duplicates 6 1.925 1.459 0.153 0.440 0.800 0.200 CB 0.680 ? Z: 6 3.438 1.437 0.954 0.100 0.800 0.400 O 1.140 Z: 9 7.476 2.105 0.116 0.640 0.875 0.750 N 1.128 9 residues pruned to eliminate duplicates Z: 9 7.036 2.135 0.199 0.577 0.750 0.750 N 1.204 9 residues pruned to eliminate duplicates Z: 8 7.320 2.185 0.031 0.607 0.857 0.714 N 1.295 8 residues pruned to eliminate duplicates Z: 10 7.876 2.053 0.007 0.486 1.000 0.667 N 1.288 10 residues pruned to eliminate duplicates Z: 8 8.159 2.180 0.143 0.637 0.857 0.857 N 1.271 8 residues pruned to eliminate duplicates Z: 10 7.134 2.038 -0.062 0.499 0.889 0.778 N 1.401 10 residues pruned to eliminate duplicates Z: 11 6.225 1.935 -0.005 0.521 0.800 0.800 CB 1.251 11 residues pruned to eliminate duplicates Z: 7 7.180 1.901 0.380 0.391 0.833 0.333 CB 1.505 Z: 8 8.099 1.657 0.652 0.619 0.857 0.571 N 1.166 Z: 9 7.708 1.696 0.593 0.550 0.750 0.375 N 1.281 Z: 9 11.525 1.738 0.594 0.589 1.000 0.625 CB 1.350 32 residues pruned to eliminate duplicates Z: 9 9.319 1.660 0.603 0.597 0.875 0.625 N 1.290 9 residues pruned to eliminate duplicates Z: 9 9.523 1.832 0.581 0.473 0.875 0.500 CB 1.365 Z: 6 3.516 1.745 0.462 0.663 1.000 0.400 CB 0.530 6 residues pruned to eliminate duplicates Z: 7 8.734 2.070 0.731 0.477 0.833 0.333 CB 1.223 7 residues pruned to eliminate duplicates Z: 6 6.311 1.998 0.386 0.484 0.800 0.600 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 5.704 1.910 0.691 0.529 0.667 0.333 CB 1.051 7 residues pruned to eliminate duplicates Z: 10 5.751 1.792 0.329 0.383 0.889 0.333 CB 1.026 Z: 7 18.254 2.088 0.872 0.796 1.000 0.500 CB 1.471 6 residues pruned to eliminate duplicates Z: 10 9.780 1.803 0.444 0.648 0.889 0.667 CB 1.226 9 residues pruned to eliminate duplicates Z: 8 15.476 1.864 0.947 0.801 1.000 0.429 N 1.238 8 residues pruned to eliminate duplicates Z: 12 14.102 1.833 0.653 0.674 0.909 0.364 CB 1.316 16 residues pruned to eliminate duplicates Z: 7 5.877 1.629 0.736 0.697 1.000 0.500 CB 0.709 7 residues pruned to eliminate duplicates Z: 6 4.541 1.645 0.634 0.409 0.600 0.200 CB 1.386 6 residues pruned to eliminate duplicates Z: 6 7.610 1.730 0.643 0.456 1.000 0.400 CA 1.252 6 residues pruned to eliminate duplicates Z: 8 7.483 1.524 0.634 0.698 0.857 0.286 N 1.107 7 residues pruned to eliminate duplicates Z: 6 13.316 2.179 0.368 0.686 1.000 0.400 CA 1.685 Z: 6 14.670 2.190 0.471 0.686 1.000 0.800 CA 1.717 6 residues pruned to eliminate duplicates Z: 8 6.474 1.796 0.330 0.783 0.857 0.571 CB 0.931 7 residues pruned to eliminate duplicates Z: 6 7.657 2.047 0.354 0.771 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 5.755 2.135 0.057 0.748 0.800 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 8 6.088 1.892 0.289 0.691 1.000 0.714 CB 0.792 8 residues pruned to eliminate duplicates Z: 7 8.502 2.129 0.309 0.617 0.833 0.667 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 4.254 1.937 0.591 0.139 0.667 0.167 CB 1.324 7 residues pruned to eliminate duplicates Z: 8 11.440 2.172 0.247 0.443 1.000 0.571 CB 1.693 8 residues pruned to eliminate duplicates Z: 9 11.828 2.091 0.382 0.686 0.875 0.250 CB 1.395 9 residues pruned to eliminate duplicates Z: 10 10.906 2.099 0.499 0.593 0.778 0.444 CB 1.359 10 residues pruned to eliminate duplicates Z: 10 9.827 1.926 0.461 0.724 1.000 0.444 CB 0.951 10 residues pruned to eliminate duplicates Z: 14 9.388 2.071 0.402 0.495 0.692 0.308 CB 1.301 14 residues pruned to eliminate duplicates Z: 20 9.531 1.935 0.429 0.398 0.684 0.421 CB 1.286 11 residues pruned to eliminate duplicates Z: 10 15.723 1.983 0.449 0.879 1.000 0.889 CB 1.323 17 residues pruned to eliminate duplicates Z: 9 12.912 2.011 0.619 0.821 0.750 0.750 CB 1.415 9 residues pruned to eliminate duplicates Z: 17 11.693 1.942 0.321 0.557 0.875 0.500 CB 1.232 13 residues pruned to eliminate duplicates Z: 6 6.917 1.631 1.055 0.455 1.000 0.200 N 0.967 13 residues pruned to eliminate duplicates Z: 13 6.776 1.972 0.695 0.301 0.667 0.417 N 1.096 12 residues pruned to eliminate duplicates 6 1.994 1.579 0.124 0.472 0.600 0.600 O 0.861 ? Z: 7 7.726 2.062 0.313 0.704 0.833 0.333 N 1.162 Z: 10 11.834 1.715 0.746 0.739 1.000 0.444 N 1.063 8 residues pruned to eliminate duplicates Z: 9 11.450 1.888 0.859 0.693 0.875 0.625 CB 1.106 9 residues pruned to eliminate duplicates Z: 8 13.558 1.800 0.927 0.755 1.000 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 8 11.069 1.690 1.213 0.668 0.857 0.571 N 1.118 9 residues pruned to eliminate duplicates Z: 9 2.968 1.661 0.515 0.666 0.625 0.375 CB 0.572 9 residues pruned to eliminate duplicates Z: 11 4.433 1.532 0.248 0.191 0.900 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 7 3.651 1.613 0.285 0.384 0.833 0.500 N 0.976 7 residues pruned to eliminate duplicates Z: 11 7.242 1.617 0.586 0.475 0.900 0.500 CB 1.018 11 residues pruned to eliminate duplicates Z: 7 4.948 1.754 0.501 0.384 0.833 0.167 CB 1.042 7 residues pruned to eliminate duplicates Z: 8 8.622 1.791 0.709 0.644 0.714 0.429 O 1.303 8 residues pruned to eliminate duplicates Z: 9 8.349 1.738 0.800 0.428 0.875 0.375 CB 1.163 11 residues pruned to eliminate duplicates Z: 9 7.181 1.598 0.939 0.595 0.625 0.250 N 1.197 10 residues pruned to eliminate duplicates Z: 8 8.033 1.909 0.584 0.629 0.571 0.143 CB 1.557 8 residues pruned to eliminate duplicates Z: 7 4.426 1.743 0.265 0.398 1.000 0.667 CB 0.912 6 residues pruned to eliminate duplicates Z: 9 8.257 1.836 0.525 0.697 0.625 0.500 CB 1.394 9 residues pruned to eliminate duplicates Z: 12 6.873 1.817 0.587 0.322 0.818 0.455 CB 1.069 22 residues pruned to eliminate duplicates Z: 10 4.397 1.776 0.100 0.198 0.778 0.222 CB 1.381 Z: 12 14.643 1.863 0.660 0.583 1.000 0.545 CB 1.319 17 residues pruned to eliminate duplicates Z: 10 11.507 1.972 0.489 0.561 0.889 0.333 N 1.385 10 residues pruned to eliminate duplicates Z: 13 12.854 2.088 0.596 0.481 0.917 0.500 CB 1.238 16 residues pruned to eliminate duplicates Z: 10 12.466 1.967 0.688 0.576 0.889 0.556 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 9.555 2.218 0.502 0.625 0.833 0.500 CB 1.249 7 residues pruned to eliminate duplicates Z: 14 8.654 1.989 0.568 0.414 0.769 0.462 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 4.288 2.203 0.071 0.664 0.833 0.500 CB 0.765 7 residues pruned to eliminate duplicates Z: 13 16.438 2.162 0.484 0.553 1.000 0.417 CB 1.404 13 residues pruned to eliminate duplicates Z: 22 11.968 1.973 0.649 0.301 0.762 0.333 CB 1.315 19 residues pruned to eliminate duplicates Z: 6 13.143 2.061 0.868 0.617 1.000 0.800 CB 1.367 8 residues pruned to eliminate duplicates Z: 8 9.512 1.779 0.676 0.541 1.000 0.571 CB 1.158 9 residues pruned to eliminate duplicates Z: 7 7.626 1.593 0.676 0.503 1.000 0.667 C 1.162 8 residues pruned to eliminate duplicates Z: 6 17.693 2.063 0.602 0.821 1.000 0.600 N 1.813 5 residues pruned to eliminate duplicates Z: 12 9.363 1.590 0.651 0.712 0.909 0.545 N 0.976 9 residues pruned to eliminate duplicates Z: 11 12.192 1.722 0.538 0.725 1.000 0.400 CB 1.188 12 residues pruned to eliminate duplicates Z: 10 14.920 1.807 0.648 0.666 1.000 0.667 CA 1.434 10 residues pruned to eliminate duplicates Z: 9 7.016 1.400 0.428 0.819 1.000 0.750 CB 0.941 9 residues pruned to eliminate duplicates Z: 10 11.198 1.874 0.681 0.509 0.889 0.333 N 1.321 11 residues pruned to eliminate duplicates Z: 9 7.234 1.562 0.716 0.756 0.750 0.375 CA 1.013 8 residues pruned to eliminate duplicates Z: 7 7.370 1.706 0.756 0.687 0.833 0.500 N 1.015 7 residues pruned to eliminate duplicates 6 1.791 2.008 -0.390 0.257 0.800 0.400 CB 1.078 ? Z: 7 7.089 1.850 0.226 0.539 1.000 0.500 CB 1.228 Z: 8 6.608 2.031 -0.143 0.716 0.857 0.571 N 1.377 7 residues pruned to eliminate duplicates Z: 6 7.300 2.215 -0.006 0.666 0.800 0.600 N 1.590 7 residues pruned to eliminate duplicates Z: 8 10.953 2.170 0.010 0.677 1.000 0.429 N 1.605 7 residues pruned to eliminate duplicates Z: 10 6.260 1.850 -0.088 0.627 0.778 0.333 N 1.410 10 residues pruned to eliminate duplicates Z: 9 7.133 2.320 0.103 0.353 0.875 0.500 CB 1.319 9 residues pruned to eliminate duplicates Z: 7 6.900 1.966 0.266 0.665 1.000 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 14 7.967 2.046 0.249 0.421 0.846 0.538 CB 1.110 26 residues pruned to eliminate duplicates Z: 7 6.807 1.796 0.561 0.805 0.667 0.500 CA 1.140 7 residues pruned to eliminate duplicates Z: 7 6.891 1.852 0.263 0.626 0.833 0.167 CB 1.282 Z: 6 10.530 2.152 0.471 0.785 0.800 0.600 CB 1.447 19 residues pruned to eliminate duplicates Z: 9 9.539 1.739 0.161 0.832 1.000 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 20 16.079 2.003 0.413 0.600 0.947 0.632 CB 1.251 27 residues pruned to eliminate duplicates Z: 7 7.308 1.745 0.867 0.721 0.833 0.500 CB 0.900 7 residues pruned to eliminate duplicates Z: 8 3.667 1.416 0.795 0.566 1.000 0.429 CB 0.512 8 residues pruned to eliminate duplicates Z: 6 5.711 1.429 1.011 0.763 1.000 0.600 N 0.704 Z: 7 4.353 1.624 0.729 0.692 1.000 0.667 CB 0.531 7 residues pruned to eliminate duplicates Z: 8 7.794 1.561 0.812 0.807 1.000 0.714 CB 0.797 6 residues pruned to eliminate duplicates Z: 7 3.844 1.301 0.527 0.462 1.000 1.000 N 0.821 7 residues pruned to eliminate duplicates 345 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 8 D: 8 E: 7 F: 8 G: 12 H: 6 I: 10 J: 6 K: 10 L: 8 M: 6 N: 6 O: 7 P: 7 Q: 8 R: 11 S: 9 T: 9 U: 8 V: 9 W: 7 X: 6 Y: 6 Z: 10 Z: 9 Z: 12 Z: 6 Z: 6 Z: 17 Z: 8 Z: 11 Z: 18 Z: 8 Z: 11 Z: 8 Z: 21 CC for partial structure against native data = 9.20 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.515, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.594, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6566 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1075 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 10.424 2.039 0.255 0.396 1.000 0.222 CB 1.515 B: 9 15.374 2.151 0.462 0.778 0.875 0.875 CB 1.546 C: 7 8.181 1.707 0.373 0.872 1.000 1.000 N 1.039 D: 7 12.736 2.426 0.140 0.698 1.000 0.667 CB 1.570 7 residues pruned to eliminate duplicates E: 7 4.302 2.003 0.389 0.434 0.500 0.333 CB 1.353 F: 10 7.919 2.147 0.335 0.422 0.889 0.556 CB 1.123 G: 10 9.168 2.250 0.187 0.464 0.778 0.556 CB 1.526 10 residues pruned to eliminate duplicates H: 6 2.603 1.761 -0.265 0.571 0.800 0.400 CB 1.050 I: 7 12.838 1.923 0.453 0.818 1.000 0.667 CB 1.423 J: 8 12.888 1.873 0.323 0.765 1.000 0.857 N 1.553 7 residues pruned to eliminate duplicates K: 8 11.911 2.230 0.033 0.702 1.000 0.571 CB 1.626 8 residues pruned to eliminate duplicates L: 8 6.123 1.701 0.608 0.428 0.714 0.429 CB 1.277 M: 6 3.963 1.428 0.110 0.777 0.800 0.400 N 1.094 N: 6 7.363 1.911 0.445 0.580 0.800 0.200 CB 1.380 5 residues pruned to eliminate duplicates O: 7 4.635 1.826 -0.011 0.817 1.000 0.500 CB 0.796 7 residues pruned to eliminate duplicates P: 9 11.926 2.102 0.502 0.608 0.750 0.625 CB 1.607 Q: 11 8.229 2.035 0.438 0.417 0.900 0.700 CB 1.078 11 residues pruned to eliminate duplicates R: 11 5.342 2.060 0.026 0.469 0.700 0.600 CB 1.179 10 residues pruned to eliminate duplicates S: 6 3.528 1.445 0.225 0.844 1.000 0.400 CB 0.663 T: 8 5.571 1.764 0.154 0.474 0.857 0.714 CB 1.239 U: 7 6.740 1.623 0.767 0.367 0.833 0.333 CB 1.329 V: 8 5.551 1.919 0.027 0.800 0.714 0.429 N 1.146 W: 10 16.254 1.928 0.588 0.703 1.000 0.444 CB 1.471 9 residues pruned to eliminate duplicates X: 6 3.268 1.798 0.171 0.297 0.600 0.400 N 1.452 Y: 9 9.185 2.242 0.176 0.497 0.875 0.500 CB 1.412 10 residues pruned to eliminate duplicates 7 1.898 1.626 0.377 0.426 0.667 0.500 CB 0.561 ? Z: 8 14.008 2.036 0.680 0.827 0.857 0.714 CB 1.361 Z: 12 7.794 1.965 0.135 0.426 0.909 0.545 CB 1.252 11 residues pruned to eliminate duplicates Z: 9 3.293 2.036 0.400 0.220 0.500 0.250 CB 1.134 Z: 6 3.644 1.640 0.665 0.443 0.600 0.600 CB 1.054 6 residues pruned to eliminate duplicates Z: 6 5.926 2.167 0.553 0.299 0.800 0.400 CB 1.232 6 residues pruned to eliminate duplicates Z: 11 4.155 1.588 0.006 0.562 0.800 0.700 CB 0.968 Z: 11 15.812 2.224 0.306 0.863 1.000 0.900 CB 1.264 9 residues pruned to eliminate duplicates Z: 12 5.482 1.417 0.345 0.524 1.000 0.455 CB 0.848 Z: 6 4.893 1.995 0.290 0.490 1.000 0.600 CB 0.859 6 residues pruned to eliminate duplicates Z: 7 5.028 1.527 -0.035 0.798 0.833 0.667 CB 1.288 Z: 7 4.031 1.666 -0.128 0.567 0.833 0.833 O 1.274 Z: 6 3.092 1.384 0.215 0.430 1.000 0.400 N 0.885 Z: 10 7.533 1.650 0.293 0.505 1.000 0.667 CB 1.171 Z: 11 5.900 1.573 0.434 0.365 0.800 0.500 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 3.487 1.548 0.063 0.423 0.714 0.714 N 1.216 Z: 11 12.293 1.848 0.570 0.711 0.800 0.600 N 1.383 8 residues pruned to eliminate duplicates Z: 6 8.127 1.967 0.132 0.734 1.000 0.600 CB 1.323 Z: 10 8.144 1.789 0.412 0.646 0.778 0.444 CB 1.205 9 residues pruned to eliminate duplicates Z: 6 2.352 1.293 0.827 0.450 0.600 0.400 N 0.781 Z: 6 2.846 1.847 0.201 0.547 0.800 0.600 CB 0.685 6 residues pruned to eliminate duplicates Z: 7 5.135 1.313 0.206 0.866 1.000 0.833 N 0.970 Z: 6 3.495 1.557 0.779 0.440 0.600 0.600 CB 1.000 Z: 6 4.403 2.080 -0.076 0.389 0.800 0.000 CB 1.441 13 residues pruned to eliminate duplicates Z: 14 15.340 2.177 0.420 0.672 0.846 0.615 CB 1.388 12 residues pruned to eliminate duplicates Z: 7 7.689 2.034 0.409 0.489 0.667 0.333 N 1.662 Z: 6 8.044 2.006 0.133 0.781 1.000 0.600 CB 1.235 Z: 6 5.297 1.828 0.481 0.397 0.800 0.800 CB 1.219 6 1.008 1.628 0.997 0.331 0.400 0.400 CB 0.417 ? Z: 6 3.246 1.825 0.063 0.557 0.800 0.600 N 0.885 Z: 8 12.215 1.862 0.453 0.765 1.000 0.429 CB 1.349 Z: 9 7.712 1.816 0.697 0.542 1.000 0.500 N 0.849 Z: 6 2.114 1.255 0.473 0.671 1.000 0.600 CB 0.437 Z: 8 7.953 1.570 0.556 0.617 0.857 0.714 CB 1.286 Z: 6 3.767 1.282 0.788 0.490 0.800 0.800 O 0.929 Z: 18 6.992 1.572 0.334 0.497 0.882 0.471 CB 0.920 Z: 10 5.553 1.670 0.043 0.578 0.778 0.333 CB 1.268 Z: 6 3.768 1.750 0.014 0.317 0.800 0.400 CB 1.453 6 residues pruned to eliminate duplicates Z: 7 6.302 1.647 0.460 0.414 0.833 0.500 O 1.405 Z: 6 2.840 1.494 0.323 0.293 1.000 0.400 CB 0.810 Z: 7 6.142 1.769 0.808 0.482 1.000 0.667 CB 0.798 Z: 10 5.267 1.842 0.306 0.505 0.889 0.556 CB 0.817 Z: 12 3.939 1.736 0.478 0.224 0.636 0.455 CB 1.005 8 residues pruned to eliminate duplicates Z: 8 4.984 1.951 0.152 0.471 0.857 0.714 CB 1.007 Z: 7 4.442 1.489 0.308 0.527 0.833 0.333 CB 1.088 Z: 9 3.630 1.138 0.823 0.420 0.875 0.625 N 0.769 Z: 8 2.844 1.376 0.155 0.347 0.714 0.429 O 1.118 Z: 6 2.344 1.249 0.429 0.483 0.800 0.600 C 0.747 Z: 7 4.390 1.657 0.580 0.730 1.000 1.000 CB 0.556 7 residues pruned to eliminate duplicates Z: 9 6.329 2.013 0.072 0.688 0.875 0.625 CB 0.998 Z: 6 4.225 1.503 0.541 0.564 0.800 0.600 CB 0.958 11 residues pruned to eliminate duplicates Z: 6 3.839 2.100 0.117 0.510 0.600 0.400 CB 1.209 Z: 7 2.960 1.432 0.237 0.553 0.833 0.500 CB 0.777 6 1.664 1.570 -0.223 0.352 0.800 0.600 CB 0.896 ? Z: 6 2.341 1.349 0.442 0.355 0.600 0.400 CA 1.049 6 residues pruned to eliminate duplicates Z: 6 4.206 1.328 0.662 0.764 1.000 0.400 CB 0.674 Z: 6 2.828 1.301 0.424 0.427 0.800 0.600 N 0.920 Z: 8 12.846 1.815 0.993 0.825 0.857 0.714 O 1.182 Z: 7 4.489 1.797 0.089 0.507 0.833 0.500 CB 1.115 Z: 13 10.323 1.839 0.567 0.424 1.000 0.667 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 5.013 2.006 0.337 0.286 0.800 0.800 CB 1.329 6 residues pruned to eliminate duplicates Z: 9 11.880 2.099 0.185 0.606 1.000 0.875 CB 1.526 11 residues pruned to eliminate duplicates Z: 12 5.190 1.837 0.183 0.249 0.727 0.273 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 2.511 1.651 0.565 0.308 0.429 0.429 CB 1.061 Z: 6 5.902 2.011 -0.149 0.755 1.000 0.800 CB 1.228 Z: 6 4.799 1.717 0.106 0.728 1.000 0.600 CB 0.921 Z: 9 4.297 1.401 0.313 0.491 0.875 0.625 CB 0.952 Z: 10 3.013 1.905 0.576 0.208 0.667 0.222 CB 0.709 Z: 7 4.207 1.675 0.586 0.346 0.667 0.333 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 4.546 1.539 0.052 0.704 1.000 0.500 O 0.952 6 residues pruned to eliminate duplicates Z: 6 5.075 1.817 0.543 0.742 0.800 0.400 CB 0.815 Z: 7 4.773 1.555 0.845 0.377 0.667 0.500 CA 1.161 Z: 10 5.868 1.642 0.118 0.370 0.889 0.333 CB 1.378 10 residues pruned to eliminate duplicates Z: 6 2.565 1.801 0.637 0.100 0.600 0.200 N 1.081 Z: 11 4.982 1.727 0.448 0.224 0.800 0.500 CB 1.088 Z: 6 5.761 1.686 -0.029 0.671 1.000 0.800 CB 1.344 7 residues pruned to eliminate duplicates Z: 7 6.305 1.788 0.275 0.609 0.833 0.500 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 2.739 1.429 0.081 0.302 0.833 0.667 CB 1.083 Z: 6 2.571 1.715 0.445 0.427 0.400 0.400 N 1.252 Z: 9 2.952 1.309 0.786 0.284 0.625 0.250 O 0.911 Z: 6 2.185 1.291 0.468 0.438 0.800 0.600 CB 0.687 Z: 6 3.415 1.499 0.330 0.395 0.800 0.200 O 1.070 Z: 12 10.168 1.765 0.625 0.524 0.909 0.636 CB 1.149 Z: 6 3.143 1.053 0.341 0.808 1.000 1.000 CB 0.760 Z: 8 2.120 1.314 0.120 0.255 0.857 0.286 CB 0.841 Z: 6 4.010 1.209 0.391 0.527 1.000 0.600 CB 1.038 8 1.097 1.585 -0.077 0.316 0.857 0.429 CB 0.406 ? 6 1.386 1.367 0.293 0.482 0.800 0.600 CB 0.446 ? Z: 9 4.048 1.785 0.417 0.386 0.750 0.625 CB 0.852 9 residues pruned to eliminate duplicates Z: 7 2.407 1.440 0.212 0.606 0.833 0.667 CB 0.611 Z: 12 4.503 1.500 0.224 0.401 0.909 0.455 CB 0.903 6 0.677 0.982 0.125 0.384 0.800 0.800 CB 0.387 ? Z: 8 3.191 1.626 0.240 0.321 0.857 0.429 CB 0.850 Z: 8 13.494 1.912 0.415 0.827 1.000 0.857 CB 1.420 8 residues pruned to eliminate duplicates Z: 8 5.270 1.380 0.491 0.564 1.000 0.571 CB 0.910 14 residues pruned to eliminate duplicates Z: 7 2.441 1.370 0.573 0.311 0.667 0.333 CB 0.855 Z: 9 4.583 1.697 0.087 0.626 0.875 0.625 N 0.891 6 1.510 1.196 0.287 0.100 0.800 0.200 CB 0.914 ? Z: 6 2.389 1.520 -0.099 0.472 0.800 0.600 CB 1.004 Z: 11 5.556 2.002 0.121 0.333 0.700 0.600 CB 1.344 11 residues pruned to eliminate duplicates Z: 10 3.195 1.380 0.623 0.296 0.778 0.444 CB 0.768 Z: 6 3.657 1.401 0.278 0.459 0.800 0.400 CB 1.191 8 1.900 1.307 0.135 0.328 0.714 0.571 CB 0.818 ? Z: 7 3.161 1.672 0.031 0.537 0.833 0.667 CB 0.867 6 1.510 1.238 0.456 0.205 0.800 0.200 CB 0.664 ? Z: 8 2.427 1.307 0.448 0.405 0.714 0.429 N 0.750 Z: 7 4.329 1.720 0.563 0.268 0.833 0.333 CB 1.028 Z: 6 3.058 1.277 0.321 0.573 0.800 0.600 O 0.944 Z: 6 3.162 1.533 0.860 0.430 0.600 0.600 CB 0.889 5 residues pruned to eliminate duplicates Z: 10 4.616 1.517 0.736 0.242 0.778 0.333 CB 1.013 Z: 8 5.817 1.665 0.474 0.384 0.857 0.429 CB 1.182 Z: 8 2.252 1.624 0.455 0.185 0.571 0.429 CB 0.920 Z: 7 3.253 1.104 0.675 0.781 0.833 0.833 N 0.673 Z: 13 3.900 1.624 0.128 0.460 0.833 0.667 CB 0.768 Z: 9 2.141 1.530 0.171 0.310 0.750 0.250 CB 0.696 Z: 8 3.513 1.470 0.060 0.326 0.857 0.429 CB 1.204 Z: 6 7.114 1.606 0.670 0.563 0.800 0.400 C 1.394 6 1.710 1.098 0.923 0.335 0.600 0.400 N 0.722 ? 6 1.853 1.436 0.103 0.292 0.600 0.600 N 1.101 ? Z: 8 7.713 1.671 0.730 0.607 0.857 0.429 CA 1.063 Z: 8 6.954 1.443 0.806 0.429 0.857 0.714 N 1.267 Z: 9 4.168 1.264 0.502 0.463 1.000 0.375 N 0.806 Z: 7 2.961 1.349 0.220 0.485 0.833 0.500 CB 0.895 Z: 9 4.185 1.588 0.720 0.130 0.875 0.125 C 0.982 Z: 7 2.573 1.323 0.365 0.457 0.667 0.500 CB 0.912 8 1.900 1.372 0.005 0.273 0.714 0.143 N 0.943 ? Z: 6 9.433 2.143 -0.003 0.770 1.000 0.600 CA 1.554 6 residues pruned to eliminate duplicates Z: 7 4.283 1.679 0.573 0.373 0.667 0.500 CB 1.138 Z: 6 2.570 1.503 0.374 0.461 0.600 0.400 CB 0.965 6 1.502 1.544 0.398 0.146 0.600 0.400 CB 0.803 ? 6 1.443 1.313 0.007 0.486 0.800 0.600 CB 0.619 ? Z: 6 3.455 1.268 0.340 0.792 0.800 0.800 N 0.880 6 residues pruned to eliminate duplicates 6 1.812 1.390 0.397 0.504 0.800 0.600 CB 0.519 ? Z: 6 4.096 1.223 0.418 0.557 1.000 0.800 CA 0.999 9 1.928 1.691 0.164 0.379 0.500 0.375 CB 0.788 ? Z: 6 4.523 1.368 0.489 0.720 1.000 0.600 CB 0.814 Z: 8 2.828 1.503 0.367 0.390 0.571 0.571 CB 1.023 8 residues pruned to eliminate duplicates 6 1.576 1.185 -0.025 0.352 0.800 0.600 N 0.895 ? Z: 7 7.497 1.732 0.801 0.384 0.833 0.667 N 1.331 Z: 17 8.292 1.735 0.151 0.492 1.000 0.500 CB 1.046 7 1.189 1.025 0.206 0.353 0.667 0.500 CB 0.691 ? Z: 7 2.151 1.458 -0.061 0.352 0.833 0.333 CB 0.903 Z: 16 7.758 1.784 0.447 0.262 0.867 0.400 N 1.175 26 residues pruned to eliminate duplicates 6 0.322 1.427 -0.402 0.297 0.600 0.400 CB 0.353 ? Z: 6 2.197 1.742 0.810 0.300 0.600 0.600 CB 0.650 Z: 15 7.435 1.866 0.308 0.325 0.786 0.286 N 1.257 15 residues pruned to eliminate duplicates Z: 6 5.121 1.563 0.778 0.272 1.000 0.600 CB 1.068 Z: 8 2.047 1.196 0.306 0.214 0.714 0.571 N 0.971 Z: 6 2.308 1.306 0.471 0.307 1.000 0.600 CB 0.666 Z: 7 3.637 1.560 0.361 0.382 0.667 0.500 CA 1.189 4 residues pruned to eliminate duplicates 6 1.504 1.629 0.399 0.187 0.600 0.200 N 0.716 ? Using tripeptides from previous cycle as seeds Z: 9 10.802 1.637 0.595 0.779 0.875 0.750 N 1.307 7 residues pruned to eliminate duplicates Z: 7 8.212 1.714 0.200 0.772 1.000 0.667 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 9.885 1.687 0.445 0.777 1.000 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 8.078 1.665 0.202 0.782 1.000 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 2.858 1.468 0.346 0.388 0.800 0.200 N 0.910 6 residues pruned to eliminate duplicates Z: 9 8.132 1.708 0.072 0.704 1.000 0.625 O 1.303 9 residues pruned to eliminate duplicates Z: 6 8.813 2.077 0.214 0.608 1.000 0.800 CB 1.410 6 residues pruned to eliminate duplicates Z: 6 5.169 1.855 0.002 0.800 0.800 0.800 N 1.195 6 residues pruned to eliminate duplicates Z: 7 7.517 1.854 -0.020 0.804 1.000 0.833 N 1.295 7 residues pruned to eliminate duplicates Z: 8 6.890 1.787 0.706 0.503 0.714 0.571 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 6.550 1.945 0.417 0.279 1.000 0.400 CA 1.364 6 residues pruned to eliminate duplicates Z: 10 9.018 2.225 0.280 0.507 0.889 0.889 CB 1.180 10 residues pruned to eliminate duplicates Z: 10 8.861 2.147 0.302 0.538 0.889 0.667 CB 1.145 10 residues pruned to eliminate duplicates Z: 11 7.257 2.083 0.056 0.498 0.900 0.800 CB 1.162 11 residues pruned to eliminate duplicates Z: 7 3.622 1.842 0.349 0.299 0.667 0.333 CB 1.117 Z: 6 2.444 1.690 -0.178 0.157 1.000 0.200 N 1.198 6 residues pruned to eliminate duplicates Z: 6 2.424 1.604 0.009 0.433 0.800 0.600 CA 0.897 6 1.853 1.209 0.333 0.384 1.000 0.600 CA 0.581 ? Z: 6 4.634 1.871 0.335 0.488 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 6 4.001 1.625 0.113 0.539 0.800 0.400 O 1.191 Z: 6 7.744 1.944 0.334 0.838 0.800 0.600 N 1.248 6 residues pruned to eliminate duplicates Z: 8 7.699 1.811 0.353 0.636 0.857 0.571 N 1.220 8 residues pruned to eliminate duplicates Z: 6 8.575 1.805 0.484 0.679 1.000 0.800 N 1.214 6 residues pruned to eliminate duplicates Z: 10 7.029 1.665 0.403 0.551 0.778 0.444 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 12.970 1.748 0.465 0.841 1.000 0.875 CB 1.336 9 residues pruned to eliminate duplicates Z: 9 14.060 1.763 0.615 0.774 1.000 0.750 CB 1.371 9 residues pruned to eliminate duplicates Z: 8 2.423 1.413 0.318 0.316 0.571 0.286 N 1.054 Z: 6 4.449 1.265 1.102 0.442 1.000 0.800 O 0.794 Z: 6 3.656 1.291 1.069 0.523 0.600 0.400 O 0.998 6 residues pruned to eliminate duplicates Z: 7 7.152 1.600 0.549 0.733 0.833 0.833 CB 1.146 Z: 7 6.925 1.401 0.723 0.779 1.000 0.500 CB 0.916 7 residues pruned to eliminate duplicates Z: 6 4.604 1.530 0.574 0.712 1.000 0.400 CB 0.705 6 residues pruned to eliminate duplicates Z: 7 7.462 1.631 0.439 0.792 1.000 0.833 CB 1.005 7 residues pruned to eliminate duplicates Z: 7 2.088 1.373 0.512 0.083 0.667 0.167 N 1.056 Z: 6 3.670 1.201 0.436 0.456 1.000 0.400 CB 0.995 7 residues pruned to eliminate duplicates Z: 8 7.816 1.685 0.230 0.556 1.000 0.857 CB 1.350 7 residues pruned to eliminate duplicates Z: 6 8.601 1.769 0.345 0.693 1.000 0.800 CB 1.354 6 residues pruned to eliminate duplicates Z: 6 9.172 1.654 0.837 0.642 1.000 0.600 C 1.182 5 residues pruned to eliminate duplicates Z: 6 6.204 1.730 0.503 0.676 0.800 0.800 CA 1.134 6 residues pruned to eliminate duplicates Z: 9 9.069 1.619 0.621 0.561 0.875 0.500 CA 1.316 8 residues pruned to eliminate duplicates Z: 9 9.561 1.620 0.798 0.562 1.000 0.500 N 1.093 9 residues pruned to eliminate duplicates Z: 10 5.197 1.689 0.404 0.382 0.778 0.667 CB 1.065 5 residues pruned to eliminate duplicates Z: 9 2.541 1.373 0.581 0.658 0.750 0.500 CB 0.477 9 residues pruned to eliminate duplicates Z: 8 6.095 1.795 0.516 0.334 0.857 0.571 N 1.184 8 residues pruned to eliminate duplicates Z: 8 6.331 1.807 0.590 0.502 1.000 0.571 CB 0.831 9 residues pruned to eliminate duplicates Z: 7 4.909 1.797 0.377 0.408 0.833 0.667 CB 1.071 7 residues pruned to eliminate duplicates Z: 6 4.527 1.700 0.965 0.389 0.600 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 6.053 1.796 0.594 0.473 0.800 0.400 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 7.600 1.834 0.635 0.278 0.875 0.500 N 1.316 9 residues pruned to eliminate duplicates Z: 7 7.332 1.929 0.685 0.501 0.833 0.333 N 1.104 13 residues pruned to eliminate duplicates Z: 8 14.047 2.053 0.404 0.790 1.000 0.429 CB 1.428 8 residues pruned to eliminate duplicates Z: 8 8.462 1.958 0.328 0.703 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 6 2.909 1.612 0.137 0.425 1.000 0.400 CB 0.767 Z: 11 6.802 1.759 0.320 0.614 0.800 0.500 CB 1.040 13 residues pruned to eliminate duplicates Z: 10 15.314 1.755 0.796 0.755 1.000 0.667 CB 1.291 10 residues pruned to eliminate duplicates Z: 6 5.970 2.005 0.128 0.813 1.000 0.800 CB 0.899 Z: 6 11.260 2.295 0.264 0.650 1.000 0.800 CB 1.511 6 residues pruned to eliminate duplicates Z: 6 9.504 2.137 0.622 0.691 1.000 0.800 CB 1.030 7 residues pruned to eliminate duplicates Z: 6 11.131 2.008 0.813 0.871 1.000 1.000 CB 0.997 6 residues pruned to eliminate duplicates Z: 7 6.734 1.881 0.306 0.861 1.000 0.833 CB 0.822 7 residues pruned to eliminate duplicates Z: 7 6.784 1.916 0.825 0.722 1.000 0.667 CB 0.648 7 residues pruned to eliminate duplicates Z: 6 7.862 2.050 0.531 0.771 1.000 0.800 CB 0.881 6 residues pruned to eliminate duplicates Z: 12 4.307 1.839 0.776 0.055 0.545 0.364 CB 1.314 Z: 12 16.902 2.284 0.132 0.806 1.000 0.818 CB 1.510 24 residues pruned to eliminate duplicates Z: 14 16.162 2.161 0.166 0.668 0.923 0.615 CB 1.651 14 residues pruned to eliminate duplicates Z: 10 14.807 2.093 0.402 0.671 0.889 0.667 CB 1.616 10 residues pruned to eliminate duplicates Z: 10 15.343 2.148 0.471 0.686 0.889 0.778 CB 1.535 10 residues pruned to eliminate duplicates Z: 14 13.923 2.140 0.345 0.652 0.846 0.769 CB 1.376 14 residues pruned to eliminate duplicates Z: 14 20.681 2.127 0.742 0.643 0.923 0.615 CB 1.467 13 residues pruned to eliminate duplicates Z: 13 21.595 2.101 0.503 0.747 1.000 0.750 CB 1.583 16 residues pruned to eliminate duplicates Z: 12 22.009 2.249 0.670 0.779 0.909 0.636 CB 1.520 12 residues pruned to eliminate duplicates Z: 14 20.215 2.060 0.504 0.812 0.923 0.769 CB 1.494 12 residues pruned to eliminate duplicates Z: 11 17.224 2.306 0.610 0.723 0.800 0.700 CB 1.500 11 residues pruned to eliminate duplicates Z: 14 14.072 2.199 0.200 0.603 0.923 0.462 CB 1.453 14 residues pruned to eliminate duplicates Z: 14 19.533 2.258 0.411 0.639 1.000 0.615 CB 1.494 15 residues pruned to eliminate duplicates Z: 9 7.862 1.925 0.194 0.673 0.875 0.375 CB 1.179 11 residues pruned to eliminate duplicates Z: 9 12.265 1.945 0.436 0.680 1.000 0.250 CB 1.316 10 residues pruned to eliminate duplicates Z: 10 7.266 1.787 0.305 0.760 1.000 0.556 CB 0.825 10 residues pruned to eliminate duplicates Z: 7 5.565 2.037 0.218 0.655 0.667 0.500 N 1.189 7 residues pruned to eliminate duplicates Z: 9 3.967 1.563 0.354 0.293 0.750 0.125 N 1.114 Z: 7 4.324 1.674 0.388 0.622 0.500 0.333 CB 1.354 7 residues pruned to eliminate duplicates Z: 8 6.192 1.602 0.860 0.576 0.571 0.286 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 2.606 1.540 0.577 0.604 0.400 0.200 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 3.512 1.397 0.779 0.343 0.800 0.200 CB 0.937 6 residues pruned to eliminate duplicates Z: 8 9.741 1.661 0.787 0.716 0.714 0.286 O 1.428 8 residues pruned to eliminate duplicates Z: 8 6.307 1.644 0.646 0.642 0.571 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 7 4.960 1.676 0.589 0.571 0.667 0.333 CB 1.065 6 residues pruned to eliminate duplicates Z: 11 9.480 2.242 0.015 0.542 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 8 8.024 2.067 0.248 0.413 1.000 0.286 CB 1.288 Z: 11 6.878 1.876 0.199 0.572 0.900 0.500 N 1.002 10 residues pruned to eliminate duplicates Z: 11 13.454 1.917 0.371 0.623 1.000 0.500 CB 1.441 20 residues pruned to eliminate duplicates Z: 11 10.958 1.918 0.841 0.501 0.800 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 9 14.488 2.278 0.438 0.598 1.000 0.875 CB 1.424 9 residues pruned to eliminate duplicates Z: 7 8.401 2.253 0.303 0.733 1.000 0.667 CB 0.948 7 residues pruned to eliminate duplicates Z: 13 8.222 2.107 0.275 0.419 0.833 0.500 CB 1.154 13 residues pruned to eliminate duplicates Z: 20 11.407 1.847 0.396 0.412 0.842 0.421 N 1.321 11 residues pruned to eliminate duplicates Z: 12 8.967 1.802 0.502 0.590 0.727 0.364 CB 1.260 12 residues pruned to eliminate duplicates Z: 10 12.730 2.119 0.685 0.713 0.778 0.444 CB 1.260 10 residues pruned to eliminate duplicates Z: 15 8.772 2.042 0.434 0.346 0.786 0.429 CB 1.205 19 residues pruned to eliminate duplicates Z: 6 3.073 1.601 0.275 0.411 1.000 0.600 CA 0.739 5 residues pruned to eliminate duplicates Z: 6 6.654 1.535 1.012 0.728 0.800 0.000 CA 0.981 4 residues pruned to eliminate duplicates Z: 7 14.649 2.167 0.558 0.627 0.833 0.500 O 1.886 7 residues pruned to eliminate duplicates Z: 6 12.759 2.205 0.506 0.642 0.800 0.400 N 1.880 6 residues pruned to eliminate duplicates Z: 7 11.680 2.268 0.246 0.592 0.833 0.333 N 1.854 7 residues pruned to eliminate duplicates Z: 7 6.225 2.273 0.179 0.486 0.500 0.167 CB 1.925 7 residues pruned to eliminate duplicates Z: 9 7.123 2.003 0.332 0.474 0.750 0.250 CB 1.292 9 residues pruned to eliminate duplicates Z: 8 3.642 1.791 0.630 0.325 0.714 0.429 CB 0.800 Z: 7 6.318 1.657 0.573 0.633 1.000 0.500 N 0.874 8 residues pruned to eliminate duplicates Z: 7 8.495 1.768 0.519 0.671 0.833 0.500 CB 1.323 4 residues pruned to eliminate duplicates Z: 12 8.889 1.538 0.408 0.689 1.000 0.364 N 1.042 10 residues pruned to eliminate duplicates Z: 7 6.848 1.574 0.190 0.731 1.000 0.500 N 1.213 9 residues pruned to eliminate duplicates Z: 9 8.140 1.733 0.223 0.657 1.000 0.500 N 1.173 9 residues pruned to eliminate duplicates Z: 10 11.867 1.752 0.560 0.670 1.000 0.333 N 1.237 10 residues pruned to eliminate duplicates Z: 9 5.998 1.744 0.005 0.746 1.000 0.500 CB 0.971 Z: 6 6.123 2.006 0.208 0.536 0.800 0.400 N 1.364 7 residues pruned to eliminate duplicates Z: 6 7.144 1.700 0.313 0.464 1.000 0.600 CA 1.484 Z: 6 4.741 2.094 0.109 0.316 1.000 0.600 N 1.118 6 residues pruned to eliminate duplicates Z: 8 9.350 2.101 0.254 0.680 1.000 0.571 CB 1.137 10 residues pruned to eliminate duplicates Z: 6 9.459 2.148 0.068 0.795 1.000 0.600 CB 1.423 6 residues pruned to eliminate duplicates Z: 16 9.897 2.162 0.258 0.438 0.867 0.533 CB 1.156 16 residues pruned to eliminate duplicates 6 1.237 1.949 0.325 0.385 0.400 0.200 N 0.605 ? Z: 7 6.709 1.899 0.346 0.698 0.833 0.667 N 1.073 Z: 7 6.739 1.869 0.456 0.713 0.833 0.833 N 1.001 7 residues pruned to eliminate duplicates Z: 8 10.130 1.897 0.220 0.729 1.000 0.714 CA 1.346 Z: 10 13.582 1.747 0.600 0.787 1.000 0.667 N 1.259 7 residues pruned to eliminate duplicates Z: 10 12.400 1.741 0.776 0.805 0.889 0.778 CB 1.153 25 residues pruned to eliminate duplicates Z: 9 17.663 1.748 1.161 0.817 1.000 0.750 N 1.256 365 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 8 D: 6 E: 6 F: 13 G: 11 H: 7 I: 6 J: 6 K: 6 L: 19 M: 7 N: 7 O: 6 P: 6 Q: 11 R: 6 S: 7 T: 6 U: 8 V: 8 W: 6 X: 9 Y: 6 Z: 7 Z: 6 Z: 9 Z: 11 Z: 13 Z: 6 Z: 13 Z: 9 Z: 8 Z: 25 Z: 7 Z: 10 Z: 8 Z: 9 Z: 9 Z: 16 CC for partial structure against native data = 9.24 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.501, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6567 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1074 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.699 1.536 0.189 0.805 1.000 0.833 CB 1.147 B: 8 11.666 2.074 0.188 0.798 1.000 0.714 CB 1.379 C: 8 12.117 1.753 0.625 0.809 1.000 0.857 N 1.227 D: 11 6.728 2.192 0.051 0.383 0.800 0.600 CB 1.307 E: 9 11.726 1.843 0.657 0.727 0.875 0.625 N 1.264 8 residues pruned to eliminate duplicates F: 6 4.131 1.919 0.421 0.398 0.800 0.400 CB 0.943 G: 7 11.267 1.980 0.157 0.768 1.000 0.667 CB 1.583 H: 6 6.445 2.081 0.092 0.808 0.800 0.600 CB 1.212 6 residues pruned to eliminate duplicates I: 7 13.573 2.331 0.248 0.840 1.000 1.000 CB 1.422 J: 10 12.529 2.254 0.112 0.491 1.000 0.778 CB 1.682 11 residues pruned to eliminate duplicates K: 6 4.552 1.662 0.802 0.293 0.800 0.600 CB 1.072 L: 11 8.195 2.184 0.096 0.474 0.800 0.700 CB 1.390 11 residues pruned to eliminate duplicates M: 8 3.376 1.830 0.273 0.212 0.714 0.286 CB 1.077 N: 10 6.801 2.244 0.034 0.467 0.667 0.667 CB 1.515 9 residues pruned to eliminate duplicates O: 9 9.650 2.107 0.324 0.765 0.875 0.625 CB 1.105 5 residues pruned to eliminate duplicates P: 6 5.644 1.810 0.282 0.656 0.800 0.400 CB 1.176 Q: 12 7.440 2.140 0.030 0.493 0.818 0.545 CB 1.252 12 residues pruned to eliminate duplicates R: 9 15.901 2.391 0.225 0.860 1.000 1.000 CB 1.412 12 residues pruned to eliminate duplicates S: 7 6.962 1.721 0.887 0.255 0.833 0.500 CB 1.391 T: 7 2.696 1.723 0.262 0.431 0.667 0.500 CB 0.816 U: 7 5.575 1.913 0.297 0.848 1.000 0.833 CB 0.680 6 residues pruned to eliminate duplicates V: 8 2.389 1.877 -0.290 0.415 0.714 0.429 CB 1.037 W: 8 15.186 2.159 0.362 0.846 1.000 1.000 CB 1.450 6 residues pruned to eliminate duplicates X: 7 12.943 2.025 0.364 0.778 1.000 0.833 CB 1.498 8 residues pruned to eliminate duplicates Y: 8 2.332 1.531 0.585 0.276 0.571 0.286 CB 0.820 Z: 8 3.769 1.718 0.063 0.643 0.714 0.571 N 0.955 Z: 7 2.598 1.504 -0.172 0.672 1.000 0.667 CB 0.726 Z: 8 6.999 1.608 0.346 0.603 1.000 0.714 CB 1.108 Z: 12 16.825 2.113 0.465 0.846 1.000 0.818 CB 1.218 12 residues pruned to eliminate duplicates Z: 9 7.587 1.924 0.527 0.566 0.875 0.625 CB 0.978 Z: 15 11.385 2.058 0.219 0.476 0.929 0.429 CB 1.338 12 residues pruned to eliminate duplicates Z: 9 11.114 2.131 0.245 0.730 0.750 0.625 CB 1.605 7 residues pruned to eliminate duplicates Z: 6 3.905 1.896 0.225 0.410 0.800 0.400 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 7.352 1.642 0.800 0.709 1.000 0.600 CB 0.920 Z: 7 5.622 1.740 0.592 0.391 0.667 0.500 CA 1.395 7 residues pruned to eliminate duplicates Z: 15 4.400 1.529 0.217 0.381 0.786 0.143 CB 0.912 Z: 7 4.073 1.908 -0.036 0.567 0.833 0.667 CB 1.017 Z: 11 5.240 1.768 0.466 0.274 0.600 0.500 CB 1.378 Z: 7 7.458 2.106 -0.028 0.612 1.000 0.667 N 1.338 Z: 6 8.360 1.800 0.996 0.484 0.800 0.400 CA 1.322 Z: 6 2.210 1.784 0.005 0.295 0.600 0.600 CB 1.156 Z: 17 11.551 1.826 0.485 0.512 0.812 0.562 CB 1.295 8 residues pruned to eliminate duplicates Z: 7 7.566 1.644 1.054 0.322 0.833 0.500 CB 1.335 Z: 7 3.861 1.953 0.370 0.500 1.000 0.667 CB 0.589 7 residues pruned to eliminate duplicates Z: 6 3.068 1.643 0.335 0.540 0.600 0.600 N 1.002 Z: 6 2.863 1.616 0.639 0.374 0.600 0.200 CB 0.922 Z: 7 11.352 2.128 0.566 0.633 0.833 0.833 N 1.473 7 residues pruned to eliminate duplicates Z: 9 5.213 1.589 0.272 0.340 1.000 0.500 N 1.086 Z: 9 10.137 1.957 0.341 0.551 0.875 0.250 CB 1.485 7 1.825 1.640 0.405 0.250 0.667 0.500 CB 0.647 ? Z: 6 2.195 1.331 0.501 0.573 1.000 0.800 CB 0.458 Z: 8 4.902 1.486 0.410 0.359 0.857 0.429 CB 1.202 Z: 6 2.784 1.776 0.020 0.411 0.600 0.400 CB 1.257 Z: 8 5.114 1.774 0.177 0.625 0.714 0.571 CB 1.151 Z: 6 5.503 1.502 1.389 0.460 0.800 0.400 CB 0.893 Z: 13 5.284 1.485 0.457 0.256 0.750 0.417 O 1.243 Z: 7 4.668 1.514 0.531 0.552 0.667 0.667 CB 1.172 6 residues pruned to eliminate duplicates Z: 6 10.162 2.220 0.497 0.693 0.800 0.600 CB 1.433 Z: 7 6.385 1.881 0.401 0.597 0.833 0.833 CB 1.082 Z: 7 2.154 1.649 0.381 0.248 0.500 0.333 N 1.031 Z: 8 3.295 1.384 0.282 0.391 0.857 0.571 CB 0.920 Z: 9 3.971 1.791 0.455 0.214 0.750 0.500 CB 1.006 Z: 9 5.978 2.100 0.003 0.608 1.000 0.750 CB 0.905 9 residues pruned to eliminate duplicates Z: 6 2.135 1.356 0.308 0.372 0.800 0.400 CB 0.771 Z: 6 2.438 1.767 0.154 0.531 0.800 0.800 CB 0.648 Z: 9 4.461 1.872 0.048 0.547 0.875 0.375 CB 0.877 Z: 8 11.992 1.742 0.545 0.723 1.000 0.857 N 1.378 5 residues pruned to eliminate duplicates Z: 6 2.788 1.434 0.742 0.467 0.800 0.600 CB 0.645 Z: 14 2.165 1.426 0.262 0.221 0.538 0.385 CB 0.859 Z: 6 10.954 1.819 0.461 0.775 1.000 1.000 CA 1.446 Z: 7 5.155 1.972 0.486 0.355 0.833 0.500 CB 1.008 Z: 8 6.962 1.899 0.284 0.388 0.857 0.429 O 1.418 7 residues pruned to eliminate duplicates Z: 7 3.112 1.482 0.543 0.427 0.667 0.500 O 0.899 6 1.349 1.298 0.532 0.100 0.600 0.200 CB 0.843 ? Z: 6 4.193 1.428 0.450 0.696 1.000 0.800 O 0.757 Z: 10 9.268 1.774 0.647 0.622 0.889 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 8.585 1.975 0.184 0.630 0.833 0.833 N 1.592 7 residues pruned to eliminate duplicates Z: 6 3.334 1.586 0.745 0.292 0.600 0.600 O 1.134 Z: 8 7.193 1.707 0.534 0.717 0.857 0.571 CB 0.995 Z: 6 3.716 1.660 0.147 0.483 0.800 0.600 CB 1.109 Z: 6 3.264 1.450 0.455 0.471 0.600 0.200 O 1.187 6 0.652 1.153 -0.061 0.390 0.800 0.400 CB 0.378 ? Z: 6 2.021 1.378 -0.013 0.647 1.000 0.800 CB 0.579 Z: 6 7.444 1.646 0.378 0.840 1.000 0.800 N 1.095 Z: 9 6.070 1.622 0.954 0.412 0.875 0.500 N 0.849 Z: 8 2.653 1.135 0.459 0.432 0.857 0.571 O 0.758 Z: 7 6.553 1.829 0.093 0.660 0.833 0.500 CB 1.386 7 residues pruned to eliminate duplicates Z: 6 2.783 1.514 0.595 0.440 1.000 0.600 N 0.548 6 1.903 1.539 -0.078 0.408 0.600 0.600 CB 1.101 ? Z: 6 3.517 1.458 0.613 0.413 0.800 0.400 O 0.915 Z: 9 6.759 1.661 0.411 0.515 0.875 0.500 N 1.148 Z: 7 7.387 1.731 0.372 0.685 1.000 0.667 CB 1.072 Z: 9 4.863 1.725 0.671 0.428 0.750 0.500 CB 0.857 9 residues pruned to eliminate duplicates Z: 9 3.729 1.364 0.292 0.404 1.000 0.500 CB 0.827 Z: 9 4.372 1.613 0.341 0.395 0.750 0.375 N 1.066 7 residues pruned to eliminate duplicates Z: 11 9.793 2.003 0.483 0.406 1.000 0.500 N 1.150 11 residues pruned to eliminate duplicates 7 1.406 1.542 0.680 0.244 0.667 0.500 N 0.447 ? Z: 10 4.160 1.232 0.555 0.381 0.889 0.778 N 0.925 Z: 7 5.250 1.604 0.551 0.823 0.500 0.500 CB 1.302 7 residues pruned to eliminate duplicates Z: 6 2.544 1.372 0.311 0.299 0.800 0.400 N 0.989 Z: 6 2.448 1.176 0.105 0.748 1.000 0.800 CB 0.675 Z: 9 5.349 1.827 0.163 0.352 0.750 0.375 CB 1.391 9 residues pruned to eliminate duplicates Z: 6 2.721 1.233 0.367 0.497 0.800 0.400 CB 0.905 Z: 10 4.030 1.504 0.527 0.364 0.778 0.667 CB 0.871 Z: 8 2.275 1.406 0.042 0.229 0.714 0.286 CB 1.127 7 1.804 1.381 0.050 0.180 0.667 0.333 N 1.121 ? Z: 6 3.982 0.954 0.974 0.700 1.000 0.800 O 0.788 Z: 6 3.371 1.012 0.676 0.754 1.000 0.600 O 0.709 Z: 11 7.660 1.940 0.125 0.350 0.900 0.400 CB 1.451 11 residues pruned to eliminate duplicates Z: 8 2.419 1.564 0.643 0.300 0.714 0.286 CB 0.622 7 residues pruned to eliminate duplicates 6 1.898 1.346 0.804 0.528 0.600 0.600 CB 0.567 ? Z: 6 3.690 1.219 0.262 0.574 1.000 0.600 CA 0.999 Z: 8 9.042 2.045 0.191 0.657 1.000 0.857 CB 1.213 8 residues pruned to eliminate duplicates 6 1.907 1.365 0.526 0.298 0.600 0.400 N 0.855 ? Z: 6 2.845 1.495 0.258 0.298 0.600 0.400 CA 1.414 Z: 8 3.328 1.397 0.390 0.496 0.857 0.429 CB 0.758 Z: 6 3.906 1.429 0.373 0.547 1.000 0.800 CB 0.850 7 1.592 1.326 0.141 0.323 0.833 0.333 CB 0.626 ? 11 1.693 1.725 0.524 0.123 0.500 0.100 CB 0.654 ? Z: 14 7.165 1.508 0.665 0.367 0.769 0.385 CB 1.186 5 residues pruned to eliminate duplicates Z: 9 2.805 1.213 0.866 0.281 0.750 0.500 CB 0.748 6 1.521 1.511 0.287 0.269 0.600 0.400 CB 0.758 ? Z: 6 3.747 1.515 0.443 0.450 0.800 0.600 CB 1.008 7 1.761 1.572 0.062 0.245 0.833 0.333 N 0.693 ? Z: 8 3.380 1.259 0.340 0.592 0.714 0.571 CB 0.970 Z: 6 4.095 1.537 0.050 0.660 0.800 0.800 CB 1.222 6 1.900 1.386 -0.073 0.313 0.800 0.600 N 1.017 ? Z: 13 8.082 1.821 0.563 0.481 0.917 0.583 CB 0.911 6 residues pruned to eliminate duplicates Z: 8 2.571 1.370 0.498 0.355 0.571 0.286 O 0.970 Z: 6 3.243 1.663 0.531 0.165 0.800 0.400 CB 1.071 Z: 6 3.523 1.263 0.071 0.720 1.000 0.400 CB 0.955 8 1.918 1.396 0.109 0.265 0.714 0.286 CB 0.857 ? Z: 7 4.289 1.846 -0.003 0.290 0.833 0.500 CB 1.445 6 1.998 1.247 0.248 0.355 0.800 0.600 N 0.840 ? Z: 9 4.462 1.477 0.499 0.380 0.875 0.375 N 0.926 Z: 6 3.198 1.340 0.090 0.468 1.000 0.400 CB 1.012 Z: 13 8.674 1.863 0.353 0.486 1.000 0.833 CB 1.007 Z: 9 4.800 1.608 0.335 0.461 0.750 0.625 CB 1.097 Z: 13 3.246 1.608 0.376 0.182 0.667 0.417 CB 0.932 7 residues pruned to eliminate duplicates Z: 9 4.405 1.633 0.192 0.725 0.875 0.750 CB 0.747 8 residues pruned to eliminate duplicates Z: 6 4.740 1.769 0.438 0.236 0.800 0.400 CB 1.415 Z: 7 2.781 1.419 0.053 0.245 0.833 0.667 CB 1.225 Z: 6 2.314 1.429 0.579 0.368 0.600 0.600 CB 0.881 Z: 8 5.442 1.758 0.759 0.389 0.571 0.286 CB 1.311 Z: 8 3.655 1.686 0.380 0.481 0.714 0.286 CB 0.847 Z: 6 3.050 1.138 0.445 0.870 1.000 1.000 CB 0.605 Z: 7 2.411 1.326 0.480 0.262 0.667 0.500 N 0.987 Z: 6 3.509 1.235 0.576 0.807 1.000 0.600 CB 0.617 Z: 7 4.092 1.473 0.258 0.451 0.833 0.500 C 1.139 Z: 17 3.349 1.603 0.492 0.199 0.625 0.312 CB 0.801 Z: 9 3.457 1.508 0.570 0.332 0.500 0.375 CB 1.240 7 1.566 1.437 0.616 0.170 0.667 0.333 N 0.616 ? Z: 6 2.151 1.238 0.299 0.337 0.800 0.600 CB 0.893 Z: 8 3.612 1.520 0.184 0.340 0.857 0.429 CB 1.054 Z: 6 2.235 1.152 0.059 0.649 0.800 0.600 CB 0.892 Z: 7 4.285 1.559 0.499 0.364 0.833 0.833 CB 1.040 6 1.510 1.424 -0.029 0.423 0.800 0.400 CB 0.661 ? Using tripeptides from previous cycle as seeds Z: 7 3.570 1.619 0.745 0.235 0.667 0.333 N 1.053 6 1.979 1.425 0.139 0.571 0.800 0.400 CB 0.636 ? Z: 7 3.008 1.669 0.712 0.153 0.833 0.167 CB 0.790 6 residues pruned to eliminate duplicates Z: 7 3.545 1.803 0.233 0.457 0.833 0.500 CB 0.816 7 residues pruned to eliminate duplicates Z: 8 8.004 1.997 0.287 0.693 1.000 0.286 CB 0.986 8 residues pruned to eliminate duplicates Z: 7 9.369 2.050 0.322 0.604 0.833 0.667 N 1.535 13 residues pruned to eliminate duplicates Z: 7 12.042 2.088 0.167 0.798 1.000 1.000 N 1.556 7 residues pruned to eliminate duplicates Z: 6 12.821 2.318 0.358 0.841 1.000 0.800 CB 1.358 6 residues pruned to eliminate duplicates Z: 7 16.679 2.094 0.783 0.769 1.000 0.667 N 1.437 7 residues pruned to eliminate duplicates Z: 6 12.034 2.421 0.184 0.796 1.000 0.400 CB 1.449 6 residues pruned to eliminate duplicates Z: 7 2.487 1.428 0.153 0.303 0.833 0.333 CB 0.921 Z: 6 4.225 1.505 0.395 0.391 1.000 0.800 CB 1.009 Z: 7 3.043 1.263 0.622 0.511 1.000 0.833 O 0.600 6 1.938 1.252 0.529 0.325 0.800 0.600 CB 0.686 ? Z: 6 5.383 1.618 0.406 0.364 1.000 0.400 CB 1.224 6 residues pruned to eliminate duplicates Z: 9 5.765 1.679 0.357 0.359 0.875 0.375 CB 1.189 7 residues pruned to eliminate duplicates Z: 6 4.270 1.307 0.257 0.759 1.000 1.000 CA 0.923 Z: 6 3.040 1.296 0.376 0.766 1.000 0.800 CA 0.602 6 residues pruned to eliminate duplicates Z: 6 5.093 1.522 0.584 0.378 0.800 0.600 C 1.345 Z: 7 5.425 1.361 0.425 0.627 1.000 0.500 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 3.502 1.628 0.063 0.249 1.000 0.400 CB 1.207 Z: 8 5.748 1.644 0.648 0.367 1.000 0.429 CB 0.924 8 residues pruned to eliminate duplicates Z: 13 11.984 2.048 0.433 0.435 1.000 0.583 CB 1.261 15 residues pruned to eliminate duplicates Z: 6 3.469 1.840 -0.166 0.433 1.000 0.800 CA 1.083 6 residues pruned to eliminate duplicates Z: 12 10.740 2.186 0.154 0.473 0.909 0.455 CB 1.451 12 residues pruned to eliminate duplicates Z: 18 9.758 1.910 0.612 0.280 0.765 0.471 CB 1.289 18 residues pruned to eliminate duplicates Z: 7 3.528 1.376 0.460 0.435 1.000 0.333 CB 0.767 7 residues pruned to eliminate duplicates Z: 13 12.713 2.091 0.446 0.453 0.917 0.417 CB 1.389 14 residues pruned to eliminate duplicates Z: 6 2.794 1.612 0.515 0.280 0.800 0.000 CB 0.820 6 residues pruned to eliminate duplicates 7 1.518 1.585 0.044 0.083 0.667 0.333 CB 0.963 ? 6 1.350 1.630 0.046 0.112 0.600 0.400 CB 0.964 ? Z: 8 2.508 1.559 0.253 0.292 0.714 0.714 CB 0.858 7 residues pruned to eliminate duplicates Z: 6 11.510 1.786 0.577 0.801 1.000 1.000 CA 1.405 5 residues pruned to eliminate duplicates Z: 7 11.554 1.712 0.523 0.835 1.000 1.000 N 1.355 7 residues pruned to eliminate duplicates Z: 6 12.302 1.820 0.739 0.792 1.000 1.000 N 1.345 6 residues pruned to eliminate duplicates Z: 8 11.988 1.613 0.677 0.835 1.000 0.857 CA 1.256 7 residues pruned to eliminate duplicates Z: 7 8.161 1.584 0.262 0.805 1.000 0.833 CB 1.276 7 residues pruned to eliminate duplicates Z: 6 2.791 1.610 0.260 0.584 0.800 0.600 N 0.710 6 residues pruned to eliminate duplicates Z: 7 7.285 1.888 0.714 0.464 0.667 0.333 CB 1.429 5 residues pruned to eliminate duplicates 6 0.985 1.894 -0.280 0.229 0.600 0.600 CB 0.738 ? Z: 6 14.696 2.044 0.480 0.863 1.000 0.800 N 1.595 6 residues pruned to eliminate duplicates Z: 7 12.035 1.914 0.714 0.861 0.833 0.667 N 1.320 7 residues pruned to eliminate duplicates Z: 7 13.621 1.931 0.440 0.833 1.000 0.833 N 1.500 7 residues pruned to eliminate duplicates Z: 9 13.101 1.872 0.627 0.665 0.875 0.625 CB 1.491 9 residues pruned to eliminate duplicates Z: 9 16.189 1.922 0.552 0.707 1.000 0.375 N 1.590 9 residues pruned to eliminate duplicates Z: 9 17.046 1.929 0.468 0.841 1.000 1.000 O 1.587 9 residues pruned to eliminate duplicates Z: 8 17.746 1.829 0.830 0.900 1.000 0.857 N 1.432 8 residues pruned to eliminate duplicates Z: 6 3.037 1.366 1.061 0.566 0.600 0.400 O 0.755 Z: 7 3.188 1.387 0.647 0.634 1.000 0.500 CB 0.502 Z: 7 6.309 1.416 0.919 0.850 1.000 0.667 CB 0.702 7 residues pruned to eliminate duplicates Z: 6 5.723 1.529 1.029 0.696 1.000 0.600 CB 0.690 6 residues pruned to eliminate duplicates Z: 6 5.513 1.559 0.816 0.710 1.000 0.600 CB 0.720 6 residues pruned to eliminate duplicates Z: 6 5.889 1.536 0.452 0.461 1.000 0.600 CA 1.229 Z: 7 7.006 1.650 0.187 0.681 1.000 0.833 CB 1.237 7 residues pruned to eliminate duplicates Z: 8 9.166 1.671 0.232 0.633 1.000 0.857 CA 1.486 7 residues pruned to eliminate duplicates Z: 6 6.491 1.869 0.335 0.816 1.000 0.800 CA 0.884 6 residues pruned to eliminate duplicates Z: 9 4.447 1.645 0.121 0.421 0.875 0.250 N 1.059 9 residues pruned to eliminate duplicates Z: 6 7.056 1.689 0.455 0.688 1.000 0.600 CA 1.081 6 residues pruned to eliminate duplicates Z: 7 8.218 1.561 0.520 0.803 1.000 0.667 CA 1.085 7 residues pruned to eliminate duplicates Z: 14 5.527 1.642 0.359 0.280 0.769 0.462 CB 1.145 9 residues pruned to eliminate duplicates Z: 6 7.269 1.847 0.591 0.680 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 7 5.886 1.591 0.520 0.678 1.000 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 7 5.575 1.844 0.331 0.330 1.000 0.500 N 1.117 7 residues pruned to eliminate duplicates Z: 9 8.027 1.869 0.476 0.460 0.875 0.625 CB 1.225 13 residues pruned to eliminate duplicates Z: 6 3.609 1.455 0.805 0.346 0.800 0.600 O 0.908 Z: 11 16.443 1.979 0.598 0.735 1.000 0.600 N 1.331 Z: 8 9.329 1.979 0.303 0.724 1.000 0.857 N 1.117 8 residues pruned to eliminate duplicates Z: 9 12.943 1.996 0.580 0.636 0.875 0.375 CA 1.459 10 residues pruned to eliminate duplicates Z: 7 7.895 2.104 0.311 0.634 0.667 0.167 N 1.545 7 residues pruned to eliminate duplicates Z: 10 5.444 1.628 0.635 0.296 0.778 0.333 N 1.102 Z: 9 10.441 1.738 0.724 0.596 0.875 0.375 CA 1.286 18 residues pruned to eliminate duplicates Z: 7 9.202 1.721 0.654 0.803 1.000 0.500 N 1.013 7 residues pruned to eliminate duplicates Z: 6 12.298 1.967 0.644 0.799 1.000 0.800 CB 1.309 Z: 7 7.143 1.928 0.356 0.843 1.000 0.833 CB 0.831 7 residues pruned to eliminate duplicates Z: 8 5.104 1.784 0.596 0.682 0.857 0.857 CB 0.669 8 residues pruned to eliminate duplicates Z: 17 11.953 1.961 0.249 0.556 0.812 0.625 CB 1.422 17 residues pruned to eliminate duplicates Z: 11 14.173 2.047 0.513 0.657 0.900 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 16.283 2.105 0.515 0.615 0.833 0.667 CB 1.587 13 residues pruned to eliminate duplicates Z: 11 18.714 2.367 0.250 0.800 1.000 0.800 CB 1.539 11 residues pruned to eliminate duplicates Z: 12 21.355 2.198 0.716 0.708 0.909 0.727 N 1.554 12 residues pruned to eliminate duplicates Z: 15 16.801 2.007 0.594 0.617 0.929 0.643 CB 1.352 15 residues pruned to eliminate duplicates Z: 14 14.465 2.111 0.350 0.626 1.000 0.769 CB 1.251 14 residues pruned to eliminate duplicates Z: 10 15.045 2.092 0.451 0.593 1.000 0.889 N 1.511 10 residues pruned to eliminate duplicates Z: 10 16.296 2.094 0.430 0.586 1.000 0.444 N 1.670 10 residues pruned to eliminate duplicates Z: 12 12.446 2.177 0.458 0.637 0.818 0.273 CB 1.271 12 residues pruned to eliminate duplicates Z: 13 23.004 2.143 0.643 0.636 1.000 0.583 CB 1.660 13 residues pruned to eliminate duplicates Z: 7 2.109 1.993 0.342 0.399 0.500 0.167 CB 0.716 7 residues pruned to eliminate duplicates Z: 6 4.283 2.058 0.098 0.426 0.800 0.400 N 1.144 6 residues pruned to eliminate duplicates Z: 7 3.752 2.089 -0.042 0.289 0.667 0.167 CB 1.456 7 residues pruned to eliminate duplicates Z: 10 7.418 1.736 0.298 0.412 0.889 0.556 CB 1.354 12 residues pruned to eliminate duplicates Z: 8 6.732 1.999 0.046 0.662 0.857 0.286 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 8.125 1.432 0.710 0.728 0.778 0.333 CB 1.158 Z: 6 6.919 1.482 0.674 0.813 0.800 0.200 O 1.187 6 residues pruned to eliminate duplicates Z: 6 5.009 1.504 0.755 0.785 0.600 0.400 O 1.100 6 residues pruned to eliminate duplicates Z: 7 5.655 1.582 0.467 0.396 1.000 0.500 CB 1.110 Z: 6 3.086 1.663 0.133 0.299 1.000 0.400 N 0.917 Z: 14 10.088 1.804 0.121 0.549 0.923 0.538 N 1.428 7 residues pruned to eliminate duplicates Z: 10 12.974 2.115 0.523 0.529 0.889 0.444 CB 1.468 10 residues pruned to eliminate duplicates Z: 11 4.621 1.927 0.281 0.291 0.600 0.300 CB 1.246 11 residues pruned to eliminate duplicates Z: 16 9.826 1.939 0.345 0.335 0.800 0.333 CB 1.458 18 residues pruned to eliminate duplicates Z: 10 11.076 2.216 0.020 0.588 1.000 0.556 N 1.502 10 residues pruned to eliminate duplicates Z: 10 6.108 1.962 0.000 0.481 0.889 0.556 N 1.189 10 residues pruned to eliminate duplicates Z: 17 8.072 1.929 0.221 0.364 0.875 0.562 CB 1.133 17 residues pruned to eliminate duplicates Z: 11 9.384 2.181 -0.016 0.461 1.000 0.600 N 1.440 11 residues pruned to eliminate duplicates Z: 12 11.332 2.054 0.626 0.456 0.909 0.455 CB 1.177 11 residues pruned to eliminate duplicates Z: 11 8.573 1.965 0.297 0.542 0.700 0.400 CB 1.458 11 residues pruned to eliminate duplicates Z: 17 8.749 1.965 0.484 0.327 0.750 0.375 CB 1.210 19 residues pruned to eliminate duplicates Z: 8 3.670 1.634 0.494 0.565 0.857 0.286 CB 0.622 Z: 6 5.726 1.824 0.635 0.707 0.600 0.200 CA 1.185 5 residues pruned to eliminate duplicates Z: 6 9.848 2.183 0.148 0.640 0.800 0.400 N 1.927 Z: 8 10.683 1.803 0.544 0.716 0.857 0.571 N 1.392 6 residues pruned to eliminate duplicates Z: 6 13.651 2.182 0.623 0.707 0.800 0.400 N 1.785 6 residues pruned to eliminate duplicates Z: 8 8.279 2.174 0.210 0.470 0.714 0.143 CB 1.717 8 residues pruned to eliminate duplicates Z: 9 6.336 1.827 0.294 0.449 0.875 0.250 N 1.141 8 residues pruned to eliminate duplicates Z: 8 7.869 1.805 0.489 0.579 1.000 0.571 N 1.026 8 residues pruned to eliminate duplicates Z: 8 5.033 1.791 0.264 0.369 0.857 0.143 N 1.127 8 residues pruned to eliminate duplicates Z: 9 9.342 1.808 0.654 0.562 1.000 0.500 N 1.040 15 residues pruned to eliminate duplicates Z: 10 9.473 1.821 0.623 0.508 0.889 0.222 N 1.193 9 residues pruned to eliminate duplicates Z: 7 7.446 1.603 0.342 0.693 1.000 0.667 N 1.184 7 residues pruned to eliminate duplicates Z: 10 8.348 1.875 0.565 0.610 0.778 0.222 N 1.098 10 residues pruned to eliminate duplicates Z: 10 8.249 1.820 0.589 0.556 0.889 0.333 N 1.012 10 residues pruned to eliminate duplicates Z: 8 3.401 1.990 0.186 0.397 0.429 0.143 N 1.416 16 residues pruned to eliminate duplicates Z: 6 8.459 2.190 0.208 0.674 0.800 0.400 N 1.523 6 residues pruned to eliminate duplicates Z: 8 8.427 1.743 0.505 0.598 0.857 0.143 N 1.291 9 residues pruned to eliminate duplicates Z: 6 4.592 1.684 0.253 0.597 0.800 0.400 CB 1.109 Z: 7 6.368 1.864 0.133 0.738 1.000 0.667 N 0.994 12 residues pruned to eliminate duplicates Z: 7 7.800 1.753 0.401 0.694 1.000 0.500 CB 1.086 6 residues pruned to eliminate duplicates Z: 8 11.583 1.668 0.652 0.830 1.000 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 6.897 1.451 0.905 0.573 0.833 0.333 N 1.140 6 residues pruned to eliminate duplicates Z: 9 11.318 1.978 0.235 0.817 0.875 0.750 CB 1.422 9 residues pruned to eliminate duplicates Z: 7 12.455 2.195 0.104 0.741 1.000 0.667 CB 1.692 7 residues pruned to eliminate duplicates Z: 11 7.883 1.890 0.033 0.604 0.900 0.800 N 1.285 11 residues pruned to eliminate duplicates Z: 12 7.408 1.853 -0.034 0.549 0.909 0.818 CB 1.309 10 residues pruned to eliminate duplicates Z: 8 14.526 2.077 0.298 0.798 1.000 0.714 O 1.569 10 residues pruned to eliminate duplicates Z: 9 9.098 1.915 0.265 0.623 1.000 0.750 CB 1.182 7 residues pruned to eliminate duplicates Z: 7 9.502 1.882 0.415 0.669 1.000 1.000 CB 1.247 7 residues pruned to eliminate duplicates Z: 6 4.568 1.705 0.410 0.242 0.800 0.400 CA 1.432 Z: 6 2.406 1.143 0.576 0.327 0.800 0.200 N 0.903 6 residues pruned to eliminate duplicates Z: 6 3.493 1.664 0.340 0.441 0.600 0.200 CB 1.241 6 residues pruned to eliminate duplicates 355 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 9 E: 9 F: 8 G: 6 H: 11 I: 10 J: 6 K: 21 L: 6 M: 7 N: 7 O: 6 P: 7 Q: 12 R: 6 S: 7 T: 13 U: 9 V: 8 W: 8 X: 9 Y: 6 Z: 7 Z: 6 Z: 8 Z: 9 Z: 11 Z: 6 Z: 9 Z: 10 Z: 23 Z: 8 Z: 11 Z: 7 Z: 20 Z: 10 CC for partial structure against native data = 9.82 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.503, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.599, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.597, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6522 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1056 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.356 1.679 0.435 0.537 0.833 0.500 CB 1.050 B: 6 9.468 1.916 0.102 0.850 1.000 0.800 CA 1.485 6 residues pruned to eliminate duplicates C: 7 11.767 1.776 0.502 0.840 1.000 0.833 CA 1.343 7 residues pruned to eliminate duplicates D: 7 11.472 2.028 0.767 0.762 1.000 0.667 CB 1.035 E: 7 12.036 2.173 0.209 0.825 1.000 1.000 CB 1.412 F: 8 6.276 1.878 0.087 0.624 1.000 0.571 CB 1.034 G: 14 5.248 1.594 0.784 0.224 0.692 0.154 CB 1.022 H: 6 7.169 2.069 0.325 0.421 0.800 0.400 CB 1.588 I: 13 6.364 2.034 0.274 0.255 0.750 0.333 CB 1.252 J: 8 9.047 1.787 0.210 0.787 1.000 0.714 CB 1.228 K: 7 17.244 2.142 0.625 0.740 1.000 0.833 CB 1.631 L: 12 7.906 2.066 0.193 0.472 0.909 0.455 CB 1.094 11 residues pruned to eliminate duplicates M: 7 8.182 1.835 0.013 0.792 1.000 0.667 N 1.390 N: 14 11.769 2.097 0.317 0.422 1.000 0.462 CB 1.282 14 residues pruned to eliminate duplicates O: 6 3.658 2.049 0.105 0.809 0.800 0.600 CB 0.689 6 residues pruned to eliminate duplicates P: 12 8.146 1.907 0.422 0.457 0.818 0.364 N 1.157 Q: 6 4.445 1.413 0.323 0.649 0.800 0.600 N 1.157 R: 9 11.406 1.881 0.060 0.815 1.000 0.875 CB 1.538 7 residues pruned to eliminate duplicates S: 6 7.442 2.119 0.020 0.786 0.800 0.800 CB 1.496 6 0.466 1.705 -0.003 0.298 0.600 0.400 CB 0.257 ? T: 6 7.538 2.175 0.284 0.788 0.800 0.800 CB 1.171 U: 14 11.630 2.109 0.180 0.469 1.000 0.462 CB 1.337 14 residues pruned to eliminate duplicates V: 10 9.624 1.622 0.403 0.806 1.000 0.778 N 1.080 10 residues pruned to eliminate duplicates W: 7 14.567 2.068 0.416 0.816 1.000 1.000 CB 1.543 7 residues pruned to eliminate duplicates X: 6 2.054 1.830 -0.024 0.339 0.600 0.600 CB 1.022 Y: 8 6.251 2.192 0.365 0.343 0.857 0.571 CB 1.092 10 residues pruned to eliminate duplicates Z: 11 5.773 1.680 0.493 0.210 0.800 0.500 CB 1.282 Z: 10 14.291 1.876 0.722 0.767 1.000 0.667 CB 1.164 Z: 7 7.741 1.844 0.336 0.716 0.833 0.833 CB 1.266 Z: 7 5.668 1.625 0.095 0.821 1.000 0.667 CB 0.984 Z: 6 4.044 2.016 0.341 0.396 0.600 0.200 CB 1.246 6 residues pruned to eliminate duplicates Z: 7 13.922 2.015 0.431 0.786 1.000 0.333 CB 1.532 Z: 7 5.796 1.556 0.465 0.569 1.000 0.667 CB 0.971 Z: 10 6.533 1.779 0.410 0.675 0.778 0.667 CB 0.949 10 residues pruned to eliminate duplicates Z: 7 6.055 1.543 0.299 0.806 1.000 0.833 CB 0.944 Z: 7 9.581 1.790 1.002 0.596 0.833 0.667 N 1.195 Z: 10 9.022 1.743 0.598 0.678 0.778 0.667 CB 1.179 6 residues pruned to eliminate duplicates Z: 10 7.978 1.760 0.672 0.630 0.778 0.778 CB 1.028 9 residues pruned to eliminate duplicates Z: 6 4.425 1.548 0.777 0.441 0.600 0.400 N 1.274 Z: 6 2.703 2.136 0.370 0.200 0.800 0.400 CB 0.738 5 residues pruned to eliminate duplicates Z: 6 2.053 1.490 0.046 0.289 0.800 0.600 CB 0.933 Z: 6 2.468 1.529 0.333 0.297 0.600 0.600 O 1.133 Z: 6 5.032 1.694 0.303 0.751 0.800 0.600 N 1.019 5 residues pruned to eliminate duplicates 9 1.821 1.360 0.815 0.307 0.500 0.250 N 0.647 ? Z: 10 5.022 1.787 0.579 0.325 0.778 0.333 CB 0.925 Z: 11 7.614 1.816 0.272 0.442 0.800 0.500 CB 1.384 6 residues pruned to eliminate duplicates Z: 14 5.219 2.065 0.334 0.273 0.615 0.385 CB 1.105 14 residues pruned to eliminate duplicates Z: 6 8.156 1.735 0.547 0.690 1.000 0.800 CB 1.142 6 1.181 1.675 -0.351 0.417 0.600 0.400 CB 0.883 ? Z: 12 6.058 1.923 0.248 0.265 0.909 0.545 CB 1.094 Z: 6 4.983 1.532 0.495 0.506 0.800 0.400 CB 1.209 5 residues pruned to eliminate duplicates Z: 11 3.746 1.472 0.468 0.338 0.700 0.500 CB 0.935 Z: 8 14.144 2.148 0.305 0.871 1.000 1.000 CB 1.390 6 residues pruned to eliminate duplicates 7 0.761 1.396 0.209 0.254 0.667 0.500 CB 0.366 ? Z: 6 4.619 1.289 0.521 0.792 1.000 0.600 N 0.815 Z: 7 3.767 1.766 0.262 0.427 0.667 0.333 N 1.117 Z: 10 11.999 1.554 0.828 0.802 1.000 0.889 N 1.082 Z: 12 6.915 2.104 0.042 0.474 0.818 0.455 CB 1.193 12 residues pruned to eliminate duplicates Z: 8 4.599 1.534 0.644 0.241 0.857 0.857 CB 1.085 Z: 7 4.594 1.572 0.382 0.410 0.833 0.667 CB 1.138 Z: 6 4.207 1.499 0.640 0.607 0.800 0.800 CB 0.864 Z: 12 4.587 1.658 0.214 0.321 0.727 0.455 CB 1.151 Z: 8 6.091 1.731 0.526 0.569 0.857 0.571 CB 0.951 Z: 6 5.825 1.917 0.361 0.829 1.000 1.000 CB 0.751 Z: 13 8.904 1.915 0.286 0.635 0.750 0.417 CB 1.226 11 residues pruned to eliminate duplicates Z: 6 3.751 2.119 -0.324 0.739 1.000 0.600 CB 0.945 6 residues pruned to eliminate duplicates Z: 6 4.219 1.479 0.183 0.519 1.000 0.800 CB 1.057 Z: 7 2.316 1.512 0.226 0.380 0.667 0.333 CB 0.869 Z: 13 6.785 1.723 0.457 0.410 0.750 0.417 CB 1.143 Z: 6 2.046 1.902 -0.174 0.689 0.800 0.400 CB 0.612 4 residues pruned to eliminate duplicates Z: 6 2.052 1.594 -0.069 0.385 1.000 0.400 CB 0.698 Z: 8 3.023 1.548 0.443 0.303 0.857 0.714 CB 0.743 Z: 6 2.516 1.522 0.317 0.418 0.800 0.600 CB 0.765 Z: 13 3.796 1.669 0.089 0.541 0.833 0.667 CB 0.695 Z: 7 3.969 1.507 0.386 0.471 0.667 0.500 N 1.199 Z: 6 3.416 1.511 0.212 0.607 0.800 0.800 CB 0.942 Z: 9 4.608 1.682 0.222 0.504 0.875 0.500 O 0.902 8 residues pruned to eliminate duplicates Z: 8 8.039 2.046 0.044 0.899 1.000 1.000 CB 1.016 8 residues pruned to eliminate duplicates Z: 8 5.029 1.913 0.221 0.583 0.857 0.714 CB 0.877 6 residues pruned to eliminate duplicates Z: 8 4.317 1.708 0.804 0.218 0.714 0.286 CB 1.033 Z: 11 5.247 1.723 0.679 0.408 0.700 0.400 CB 0.902 Z: 6 8.081 1.660 1.209 0.402 0.800 0.800 CA 1.366 Z: 7 3.191 1.264 0.317 0.386 0.833 0.667 N 1.059 6 1.409 1.291 0.307 0.311 0.600 0.600 CB 0.767 ? 7 1.384 1.281 0.366 0.085 0.833 0.500 CB 0.662 ? Z: 6 2.015 1.500 0.238 0.344 0.800 0.600 CB 0.719 Z: 6 2.230 1.451 0.316 0.314 0.600 0.600 CB 1.070 Z: 8 4.636 1.566 0.306 0.446 1.000 0.429 CB 0.906 6 1.708 1.471 0.116 0.494 0.800 0.600 CB 0.585 ? Z: 6 7.862 1.563 0.789 0.739 1.000 0.600 CB 1.015 Z: 10 3.509 1.706 0.521 0.181 0.667 0.222 CB 0.994 Z: 6 2.278 1.863 -0.011 0.246 0.600 0.400 CB 1.237 Z: 7 5.949 1.602 0.535 0.793 1.000 0.500 CB 0.764 Z: 8 7.602 1.643 0.601 0.533 1.000 0.714 N 1.057 Z: 11 3.136 1.315 0.942 0.270 0.600 0.200 CB 0.841 Z: 7 3.062 1.628 0.002 0.313 0.833 0.333 CB 1.131 Z: 7 2.661 1.444 0.935 0.457 1.000 0.667 CB 0.406 Z: 7 3.138 1.411 0.498 0.554 0.667 0.500 CB 0.863 Z: 7 3.748 1.562 0.035 0.487 0.833 0.500 CB 1.151 Z: 8 6.465 1.726 -0.081 0.834 1.000 0.714 CB 1.155 Z: 8 3.532 1.483 0.230 0.397 1.000 0.857 CB 0.816 Z: 6 5.435 1.447 0.386 0.544 1.000 0.600 N 1.161 Z: 14 4.091 1.714 0.331 0.296 0.769 0.308 CB 0.812 Z: 7 3.885 1.753 0.070 0.579 1.000 0.833 CB 0.783 Z: 10 6.084 1.525 0.225 0.480 0.889 0.778 CB 1.246 6 1.765 1.331 0.201 0.356 0.600 0.400 N 0.960 ? Z: 11 3.901 1.748 0.200 0.256 0.900 0.400 CB 0.864 11 residues pruned to eliminate duplicates Z: 7 5.164 1.807 0.522 0.651 0.833 0.667 CB 0.799 5 residues pruned to eliminate duplicates Z: 14 6.769 1.715 0.732 0.287 0.769 0.538 CB 1.044 Z: 12 5.450 1.809 0.355 0.323 0.727 0.364 CB 1.120 Z: 7 2.249 1.517 0.253 0.393 0.833 0.333 CB 0.649 Z: 8 2.299 1.430 0.443 0.263 0.571 0.286 O 0.966 Z: 12 5.996 1.944 0.428 0.320 0.636 0.455 CB 1.248 Z: 7 3.096 1.620 0.116 0.355 0.833 0.333 CB 0.981 6 1.222 1.190 0.391 0.450 0.800 0.400 CB 0.434 ? Z: 7 3.542 1.911 0.043 0.526 0.667 0.333 CB 1.061 Z: 7 2.869 1.664 0.008 0.502 0.833 0.833 CB 0.837 Z: 12 5.128 1.672 0.515 0.491 0.727 0.545 CB 0.847 12 residues pruned to eliminate duplicates Z: 6 5.028 1.404 0.680 0.676 0.800 0.600 N 1.013 Z: 6 3.708 1.952 -0.136 0.434 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 18 5.410 1.779 0.469 0.358 0.706 0.412 CB 0.829 11 residues pruned to eliminate duplicates Z: 6 2.425 1.355 0.153 0.478 0.800 0.800 O 0.887 Z: 6 3.642 1.797 -0.071 0.431 0.800 0.400 CA 1.310 Z: 6 3.152 1.829 -0.184 0.393 0.800 0.400 O 1.322 6 residues pruned to eliminate duplicates Z: 7 2.280 1.166 0.742 0.399 1.000 0.667 N 0.510 Z: 7 6.121 1.662 0.354 0.585 0.833 0.833 CB 1.229 Z: 6 2.281 1.640 0.424 0.331 0.600 0.400 CB 0.877 Z: 6 3.057 1.520 0.312 0.513 0.600 0.400 N 1.127 Z: 9 8.767 1.600 0.536 0.507 1.000 0.750 O 1.252 Z: 8 2.511 1.735 0.227 0.391 1.000 0.429 CB 0.500 8 residues pruned to eliminate duplicates Z: 10 5.690 1.689 0.313 0.448 1.000 0.667 O 0.902 Z: 6 4.679 1.519 0.455 0.446 0.800 0.400 CB 1.251 Z: 8 3.340 1.482 0.518 0.328 0.857 0.571 CB 0.791 6 1.225 1.065 0.726 0.373 0.600 0.400 CB 0.569 ? Z: 7 3.241 1.575 0.397 0.457 0.833 0.333 CB 0.754 8 1.668 1.247 0.426 0.089 0.714 0.286 N 0.843 ? Z: 9 2.639 1.562 0.131 0.542 0.875 0.500 CB 0.579 8 residues pruned to eliminate duplicates 6 1.211 1.341 0.210 0.324 0.800 0.600 CB 0.506 ? Z: 6 16.612 2.100 0.540 0.781 1.000 0.800 N 1.792 6 residues pruned to eliminate duplicates Z: 12 4.962 1.459 0.704 0.455 0.727 0.455 CB 0.867 Z: 7 2.015 1.297 0.113 0.374 0.667 0.333 CB 0.978 Z: 11 10.723 1.872 0.593 0.535 1.000 0.500 CB 1.098 Z: 13 2.980 1.512 0.425 0.193 0.583 0.333 CB 0.987 Z: 7 2.511 1.525 -0.139 0.377 0.833 0.500 CB 1.069 Z: 7 2.352 1.236 0.313 0.362 0.667 0.333 N 1.029 8 residues pruned to eliminate duplicates 6 1.902 1.207 0.374 0.414 0.800 0.400 N 0.702 ? Z: 9 2.224 1.510 0.237 0.170 0.500 0.375 C 1.256 Z: 13 15.017 2.072 0.293 0.630 0.917 0.833 CB 1.561 9 residues pruned to eliminate duplicates 8 1.613 1.335 0.438 0.250 0.714 0.571 CB 0.593 ? Z: 7 3.447 1.295 0.391 0.412 0.833 0.833 CB 1.028 7 1.838 1.209 0.508 0.399 0.667 0.333 N 0.687 ? Z: 10 4.640 1.434 0.429 0.533 0.778 0.556 CB 0.939 Z: 9 4.139 2.174 -0.266 0.341 0.875 0.625 CB 1.245 9 residues pruned to eliminate duplicates 7 1.692 1.221 0.405 0.383 0.833 0.667 CB 0.547 ? Z: 6 2.568 1.383 0.581 0.100 0.800 0.600 C 1.094 Z: 7 4.102 1.525 0.340 0.505 1.000 0.667 CB 0.815 7 residues pruned to eliminate duplicates Z: 6 2.090 1.315 0.112 0.194 1.000 0.600 O 0.921 Z: 11 2.481 1.458 0.441 0.322 0.600 0.200 CB 0.758 7 1.565 1.415 0.293 0.233 0.500 0.500 N 0.953 ? Z: 8 2.953 1.869 0.116 0.346 0.714 0.429 CB 0.885 8 residues pruned to eliminate duplicates 7 1.205 1.205 0.147 0.220 0.667 0.167 CB 0.742 ? Using tripeptides from previous cycle as seeds Z: 6 5.779 1.825 0.414 0.393 0.800 0.200 CB 1.402 Z: 6 3.901 1.801 0.302 0.491 0.800 0.600 CB 0.938 5 residues pruned to eliminate duplicates Z: 6 3.791 1.619 0.538 0.250 0.800 0.400 CA 1.135 Z: 6 8.837 1.942 0.400 0.391 1.000 0.600 N 1.633 Z: 7 8.429 1.807 0.495 0.385 1.000 0.500 CB 1.439 6 residues pruned to eliminate duplicates Z: 7 2.364 1.469 0.501 0.227 1.000 0.333 CB 0.603 7 residues pruned to eliminate duplicates Z: 6 6.167 1.861 0.512 0.292 1.000 0.400 CA 1.239 6 residues pruned to eliminate duplicates Z: 7 3.865 1.470 0.647 0.338 0.833 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 6 3.699 1.465 0.486 0.755 0.800 0.600 CB 0.757 6 residues pruned to eliminate duplicates 7 1.788 1.440 0.236 0.183 0.667 0.000 CB 0.901 ? Z: 8 4.969 1.531 0.183 0.664 0.857 0.429 CB 1.039 Z: 6 4.327 1.687 0.408 0.367 1.000 0.200 N 0.940 Z: 6 3.938 1.436 0.656 0.252 0.800 0.400 O 1.231 Z: 9 3.232 1.453 0.343 0.179 0.875 0.375 N 0.986 9 residues pruned to eliminate duplicates Z: 10 4.061 1.632 0.059 0.271 0.778 0.556 N 1.306 10 residues pruned to eliminate duplicates Z: 9 6.394 1.637 0.284 0.401 1.000 0.500 N 1.193 9 residues pruned to eliminate duplicates Z: 9 15.313 2.192 0.448 0.819 0.875 0.750 CB 1.478 9 residues pruned to eliminate duplicates Z: 8 10.318 2.316 -0.115 0.795 0.857 0.857 CB 1.714 8 residues pruned to eliminate duplicates Z: 8 16.175 2.183 0.460 0.769 1.000 0.571 CB 1.511 8 residues pruned to eliminate duplicates Z: 15 11.530 2.040 0.365 0.503 0.786 0.357 CB 1.405 11 residues pruned to eliminate duplicates Z: 11 20.777 2.182 0.670 0.796 0.900 0.700 CB 1.546 11 residues pruned to eliminate duplicates Z: 18 17.475 2.019 0.713 0.507 0.824 0.588 CB 1.477 18 residues pruned to eliminate duplicates Z: 16 17.624 2.016 0.617 0.579 0.933 0.600 CB 1.385 17 residues pruned to eliminate duplicates Z: 9 14.741 1.970 0.697 0.841 1.000 0.625 N 1.163 9 residues pruned to eliminate duplicates Z: 21 9.530 1.797 0.437 0.489 0.700 0.500 N 1.191 21 residues pruned to eliminate duplicates Z: 20 13.630 1.967 0.557 0.486 0.737 0.684 N 1.404 20 residues pruned to eliminate duplicates Z: 15 12.502 2.075 0.498 0.565 0.714 0.643 CB 1.413 15 residues pruned to eliminate duplicates Z: 19 11.722 1.986 0.539 0.501 0.667 0.389 N 1.354 19 residues pruned to eliminate duplicates Z: 15 12.602 2.024 0.410 0.519 0.929 0.571 CB 1.246 15 residues pruned to eliminate duplicates Z: 20 14.718 2.035 0.453 0.542 0.842 0.632 CB 1.301 20 residues pruned to eliminate duplicates Z: 22 9.262 1.916 0.419 0.422 0.714 0.333 CB 1.129 22 residues pruned to eliminate duplicates Z: 10 2.716 1.451 0.175 0.272 0.667 0.111 CB 1.032 Z: 7 3.089 1.484 0.083 0.630 0.833 0.333 CB 0.833 8 residues pruned to eliminate duplicates Z: 6 2.768 1.282 0.031 0.761 1.000 0.800 N 0.742 6 residues pruned to eliminate duplicates Z: 9 3.611 1.398 0.205 0.535 0.875 0.500 N 0.836 9 residues pruned to eliminate duplicates Z: 6 6.909 1.722 0.123 0.538 1.000 0.400 O 1.539 8 residues pruned to eliminate duplicates Z: 6 4.690 1.932 -0.078 0.413 0.800 0.200 O 1.610 6 residues pruned to eliminate duplicates Z: 6 2.766 1.546 0.246 0.328 0.600 0.000 CB 1.292 6 residues pruned to eliminate duplicates Z: 6 3.892 1.952 0.367 0.325 0.800 0.400 CA 0.988 5 residues pruned to eliminate duplicates Z: 6 11.821 2.274 0.208 0.706 1.000 0.600 N 1.596 6 residues pruned to eliminate duplicates Z: 6 10.322 2.459 0.525 0.660 1.000 0.600 CB 1.061 7 residues pruned to eliminate duplicates Z: 7 18.259 2.250 0.608 0.777 1.000 0.833 CB 1.614 7 residues pruned to eliminate duplicates Z: 7 18.575 2.193 0.700 0.746 1.000 0.667 CB 1.633 6 residues pruned to eliminate duplicates Z: 7 18.186 2.231 0.644 0.750 1.000 0.667 CB 1.619 7 residues pruned to eliminate duplicates Z: 7 6.991 1.651 0.238 0.658 1.000 0.333 CA 1.205 Z: 7 7.477 1.628 0.263 0.806 1.000 1.000 CA 1.136 7 residues pruned to eliminate duplicates Z: 7 7.743 1.592 0.433 0.794 1.000 0.833 CA 1.072 7 residues pruned to eliminate duplicates Z: 8 7.425 1.784 0.595 0.546 1.000 0.429 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 7.352 1.614 0.295 0.603 1.000 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 7 6.464 1.384 0.564 0.730 1.000 0.500 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 8.112 1.807 0.415 0.554 1.000 0.600 CB 1.346 16 residues pruned to eliminate duplicates Z: 7 4.888 1.560 0.620 0.516 0.667 0.667 O 1.166 7 residues pruned to eliminate duplicates Z: 13 8.489 2.027 0.298 0.443 0.833 0.417 CB 1.186 13 residues pruned to eliminate duplicates Z: 15 7.729 2.005 0.409 0.394 0.714 0.357 CB 1.145 15 residues pruned to eliminate duplicates Z: 12 12.897 2.230 0.228 0.510 1.000 0.545 CB 1.406 12 residues pruned to eliminate duplicates Z: 6 4.973 2.160 0.074 0.442 1.000 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 14 10.593 2.122 0.323 0.410 0.846 0.385 CB 1.359 14 residues pruned to eliminate duplicates Z: 13 10.985 2.057 0.320 0.432 1.000 0.583 CB 1.253 13 residues pruned to eliminate duplicates Z: 12 11.383 2.154 0.242 0.453 1.000 0.364 CB 1.345 13 residues pruned to eliminate duplicates Z: 7 5.057 1.529 0.579 0.359 0.833 0.333 O 1.194 7 residues pruned to eliminate duplicates Z: 8 8.989 1.647 0.452 0.749 0.857 0.714 CB 1.327 Z: 8 12.428 1.642 0.515 0.833 1.000 0.571 CA 1.417 8 residues pruned to eliminate duplicates Z: 9 8.141 1.581 0.474 0.719 0.750 0.750 CA 1.351 8 residues pruned to eliminate duplicates Z: 8 12.218 1.622 0.713 0.750 1.000 0.571 N 1.331 9 residues pruned to eliminate duplicates Z: 8 10.767 1.656 0.406 0.829 1.000 0.857 CA 1.315 8 residues pruned to eliminate duplicates Z: 8 4.403 1.563 0.427 0.394 0.857 0.429 CB 0.974 7 residues pruned to eliminate duplicates Z: 7 10.791 1.846 0.164 0.837 1.000 0.667 N 1.533 7 residues pruned to eliminate duplicates Z: 6 11.260 1.844 0.487 0.836 1.000 0.400 N 1.375 6 residues pruned to eliminate duplicates Z: 8 7.742 1.820 0.326 0.611 0.857 0.714 N 1.273 8 residues pruned to eliminate duplicates Z: 6 12.682 2.058 0.608 0.833 0.800 0.600 N 1.606 6 residues pruned to eliminate duplicates Z: 6 12.380 1.884 0.459 0.857 1.000 0.800 O 1.484 7 residues pruned to eliminate duplicates Z: 9 12.633 1.847 0.180 0.787 1.000 0.750 O 1.593 8 residues pruned to eliminate duplicates Z: 10 12.205 1.693 0.445 0.800 1.000 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 6.132 1.714 0.577 0.667 0.800 0.400 CB 1.087 Z: 8 8.573 1.594 0.448 0.845 1.000 0.714 CB 1.044 6 residues pruned to eliminate duplicates Z: 7 5.188 1.819 0.642 0.747 0.667 0.167 CB 0.853 7 residues pruned to eliminate duplicates Z: 7 2.416 1.727 0.476 0.402 0.667 0.000 CB 0.643 8 residues pruned to eliminate duplicates Z: 6 5.545 1.524 0.521 0.336 1.000 0.400 N 1.279 Z: 6 5.107 1.631 0.426 0.444 1.000 0.400 CA 1.040 6 residues pruned to eliminate duplicates Z: 6 12.932 2.311 0.697 0.503 0.800 0.400 CA 1.836 Z: 8 8.210 1.843 0.806 0.391 1.000 0.429 CB 1.047 13 residues pruned to eliminate duplicates Z: 7 7.008 1.726 0.433 0.656 1.000 0.667 CA 1.001 Z: 9 9.693 1.662 0.467 0.727 0.875 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 8 9.771 1.697 0.442 0.892 1.000 0.714 CA 1.085 8 residues pruned to eliminate duplicates Z: 7 9.524 1.842 0.538 0.824 0.833 0.667 CA 1.245 7 residues pruned to eliminate duplicates Z: 7 4.465 2.054 0.515 0.460 0.833 0.667 CB 0.732 12 residues pruned to eliminate duplicates Z: 6 5.181 1.809 0.633 0.687 0.800 0.400 CB 0.826 6 residues pruned to eliminate duplicates Z: 7 7.421 2.099 0.585 0.410 1.000 0.667 CB 1.001 8 residues pruned to eliminate duplicates Z: 8 6.707 1.848 0.511 0.372 1.000 0.429 CB 1.041 7 residues pruned to eliminate duplicates Z: 7 5.804 1.992 0.488 0.296 0.833 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 10 4.816 1.837 0.424 0.298 0.667 0.333 CB 1.155 10 residues pruned to eliminate duplicates Z: 10 3.178 1.740 0.264 0.359 0.778 0.444 CB 0.720 Z: 7 11.419 1.874 0.891 0.510 1.000 0.167 CB 1.302 Z: 9 9.618 1.872 0.424 0.800 0.875 0.375 N 1.122 9 residues pruned to eliminate duplicates Z: 11 15.235 1.923 0.852 0.664 0.900 0.300 CB 1.291 7 residues pruned to eliminate duplicates Z: 7 8.869 1.908 0.774 0.717 0.667 0.167 CA 1.319 7 residues pruned to eliminate duplicates Z: 10 8.717 1.843 0.499 0.526 0.889 0.222 N 1.153 8 residues pruned to eliminate duplicates Z: 9 10.858 1.766 0.603 0.800 0.750 0.625 CA 1.391 9 residues pruned to eliminate duplicates Z: 6 4.656 1.896 -0.016 0.692 0.800 0.200 N 1.171 6 residues pruned to eliminate duplicates Z: 10 4.346 1.481 0.409 0.295 0.889 0.444 N 0.982 8 residues pruned to eliminate duplicates Z: 8 8.222 1.751 0.740 0.789 1.000 0.857 CB 0.791 Z: 8 7.255 1.750 0.422 0.771 1.000 0.857 CB 0.867 8 residues pruned to eliminate duplicates Z: 8 10.351 1.796 0.801 0.769 1.000 1.000 CB 0.953 8 residues pruned to eliminate duplicates Z: 9 10.097 1.695 0.690 0.746 1.000 0.875 CB 1.000 8 residues pruned to eliminate duplicates Z: 9 4.064 1.729 0.447 0.498 0.625 0.375 CB 0.920 Z: 9 7.024 1.777 0.279 0.606 1.000 0.375 CB 0.988 16 residues pruned to eliminate duplicates Z: 8 3.461 1.903 0.180 0.651 0.571 0.286 CB 0.885 8 residues pruned to eliminate duplicates Z: 8 6.035 1.781 0.624 0.520 0.857 0.143 CB 0.903 Z: 7 6.364 1.637 0.212 0.730 1.000 0.667 CB 1.065 5 residues pruned to eliminate duplicates Z: 10 8.026 1.534 0.454 0.671 0.889 0.444 N 1.153 18 residues pruned to eliminate duplicates Z: 9 6.529 1.593 0.504 0.668 0.750 0.625 N 1.100 9 residues pruned to eliminate duplicates Z: 7 8.045 1.722 0.612 0.825 0.667 0.500 CB 1.339 7 residues pruned to eliminate duplicates Z: 9 10.164 1.734 0.737 0.587 0.750 0.375 N 1.463 9 residues pruned to eliminate duplicates Z: 13 8.057 1.907 0.544 0.335 0.667 0.417 CB 1.420 12 residues pruned to eliminate duplicates Z: 6 2.184 1.691 1.054 0.100 0.400 0.200 N 1.172 Z: 9 2.776 1.486 0.722 0.392 0.750 0.375 CB 0.574 Z: 11 8.651 1.884 0.273 0.505 1.000 0.500 N 1.136 11 residues pruned to eliminate duplicates Z: 8 7.321 2.051 0.511 0.365 0.857 0.286 N 1.205 8 residues pruned to eliminate duplicates Z: 18 11.780 2.107 0.555 0.385 0.706 0.294 N 1.396 62 residues pruned to eliminate duplicates Z: 12 12.553 1.996 0.187 0.626 1.000 0.636 N 1.420 18 residues pruned to eliminate duplicates Z: 11 14.708 2.113 0.332 0.745 1.000 0.600 CB 1.328 10 residues pruned to eliminate duplicates Z: 10 8.999 2.029 0.120 0.619 0.889 0.444 CB 1.327 10 residues pruned to eliminate duplicates Z: 23 10.991 1.923 0.344 0.374 0.773 0.364 CB 1.344 23 residues pruned to eliminate duplicates Z: 12 11.917 2.247 0.252 0.486 0.909 0.545 CB 1.424 12 residues pruned to eliminate duplicates Z: 23 9.030 1.943 0.410 0.270 0.682 0.318 CB 1.339 23 residues pruned to eliminate duplicates Z: 15 10.992 2.146 0.360 0.365 0.786 0.429 CB 1.482 15 residues pruned to eliminate duplicates Z: 15 6.025 1.962 0.162 0.221 0.786 0.500 N 1.247 15 residues pruned to eliminate duplicates Z: 12 4.174 1.897 0.424 0.260 0.636 0.273 CB 0.964 Z: 7 10.571 1.867 0.572 0.798 0.833 0.667 N 1.360 Z: 6 11.261 2.166 0.342 0.765 0.800 0.200 N 1.712 7 residues pruned to eliminate duplicates Z: 7 7.001 1.965 -0.016 0.771 0.833 0.667 CB 1.397 7 residues pruned to eliminate duplicates Z: 7 5.642 2.104 0.166 0.620 0.833 0.500 CB 1.006 6 residues pruned to eliminate duplicates Z: 8 12.134 2.020 0.707 0.528 0.857 0.143 N 1.509 Z: 9 12.857 1.862 0.655 0.608 1.000 0.375 CB 1.332 8 residues pruned to eliminate duplicates Z: 6 9.556 1.884 0.758 0.597 0.800 0.400 CA 1.470 6 residues pruned to eliminate duplicates Z: 7 11.138 2.040 0.614 0.425 1.000 0.333 N 1.494 7 residues pruned to eliminate duplicates Z: 7 7.686 2.003 0.559 0.420 0.833 0.500 N 1.310 8 residues pruned to eliminate duplicates Z: 8 7.550 1.895 0.336 0.586 0.857 0.571 N 1.211 Z: 9 5.767 1.854 0.239 0.539 0.875 0.375 N 0.977 9 residues pruned to eliminate duplicates Z: 9 6.248 1.845 0.293 0.466 0.750 0.250 N 1.279 8 residues pruned to eliminate duplicates Z: 7 6.125 1.971 0.177 0.523 1.000 0.500 N 1.053 7 residues pruned to eliminate duplicates Z: 8 5.651 2.082 0.124 0.546 0.857 0.571 CB 1.018 Z: 10 8.630 1.766 0.303 0.762 1.000 0.778 CB 0.991 6 residues pruned to eliminate duplicates Z: 9 5.728 1.673 0.030 0.656 0.875 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 8 4.867 1.719 0.286 0.565 1.000 0.857 CB 0.781 8 residues pruned to eliminate duplicates Z: 8 8.480 1.820 0.150 0.504 1.000 0.857 CB 1.525 8 residues pruned to eliminate duplicates Z: 8 6.917 1.785 0.348 0.545 0.714 0.429 O 1.455 8 residues pruned to eliminate duplicates Z: 7 4.052 2.055 -0.243 0.593 0.833 0.333 N 1.168 7 residues pruned to eliminate duplicates Z: 10 9.495 1.942 0.460 0.457 0.889 0.444 CB 1.313 8 residues pruned to eliminate duplicates Z: 10 11.981 1.796 0.299 0.826 0.889 0.556 CB 1.453 9 residues pruned to eliminate duplicates Z: 6 7.749 1.472 1.496 0.816 1.000 0.800 O 0.717 6 residues pruned to eliminate duplicates Z: 6 13.233 2.153 0.196 0.842 1.000 0.600 N 1.711 8 residues pruned to eliminate duplicates Z: 8 13.855 2.158 -0.006 0.877 1.000 1.000 N 1.772 6 residues pruned to eliminate duplicates Z: 7 18.405 2.126 0.579 0.798 1.000 0.833 O 1.725 7 residues pruned to eliminate duplicates Z: 6 8.435 2.094 0.013 0.789 1.000 0.800 CB 1.379 6 residues pruned to eliminate duplicates Z: 12 9.070 1.936 0.110 0.530 0.909 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 8 6.033 1.920 0.023 0.549 1.000 0.571 CB 1.106 8 residues pruned to eliminate duplicates Z: 12 9.516 1.909 0.192 0.475 1.000 0.909 CB 1.293 12 residues pruned to eliminate duplicates Z: 12 8.217 1.886 0.250 0.539 0.909 0.818 CB 1.113 12 residues pruned to eliminate duplicates 336 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 10 D: 6 E: 6 F: 7 G: 6 H: 7 I: 9 J: 7 K: 6 L: 8 M: 7 N: 7 O: 8 P: 12 Q: 16 R: 7 S: 7 T: 7 U: 8 V: 14 W: 8 X: 9 Y: 7 Z: 6 Z: 9 Z: 16 Z: 15 Z: 9 Z: 9 Z: 20 Z: 7 Z: 8 Z: 8 Z: 13 Z: 8 CC for partial structure against native data = 7.43 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.499, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.574, Connect. = 0.612 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.649 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.687 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6602 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1097 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.042 1.457 0.730 0.838 0.833 0.833 CB 1.023 B: 8 13.968 1.951 0.461 0.844 1.000 0.857 CB 1.378 C: 7 8.308 2.241 0.116 0.688 1.000 0.500 CB 1.141 D: 6 7.145 1.835 0.294 0.690 1.000 0.800 CB 1.131 E: 6 4.329 1.617 0.701 0.460 0.600 0.600 CA 1.221 F: 9 10.444 1.995 0.358 0.797 1.000 0.625 CB 1.051 15 residues pruned to eliminate duplicates G: 13 8.155 1.534 0.687 0.421 0.833 0.500 CB 1.185 H: 6 8.829 2.346 0.230 0.537 1.000 0.600 CB 1.319 I: 10 4.689 1.644 0.673 0.454 0.889 0.333 CB 0.671 J: 7 5.246 2.220 0.582 0.329 0.667 0.500 CB 1.104 K: 7 2.848 1.791 -0.013 0.330 0.500 0.333 N 1.585 L: 9 12.551 1.733 0.462 0.738 1.000 0.750 O 1.416 M: 8 3.863 1.523 0.841 0.298 0.714 0.286 CB 0.914 8 residues pruned to eliminate duplicates N: 7 5.837 1.567 0.444 0.617 1.000 0.667 CB 0.944 7 residues pruned to eliminate duplicates O: 6 4.592 1.924 0.094 0.660 0.800 0.800 CB 1.051 P: 6 9.113 2.116 0.642 0.464 0.800 0.600 N 1.521 7 residues pruned to eliminate duplicates Q: 6 8.023 2.069 0.084 0.740 0.800 0.600 CB 1.613 5 residues pruned to eliminate duplicates R: 7 6.595 1.748 0.419 0.589 0.833 0.667 CB 1.197 S: 7 3.228 1.633 0.319 0.306 0.833 0.500 CB 0.912 T: 9 5.620 1.536 0.498 0.365 1.000 0.375 CB 0.998 U: 17 7.245 1.797 0.531 0.265 0.688 0.375 CB 1.252 V: 9 9.526 1.519 0.420 0.736 1.000 0.750 N 1.264 8 residues pruned to eliminate duplicates W: 8 4.018 1.830 0.507 0.702 0.857 0.571 CB 0.534 X: 9 4.890 1.564 0.405 0.381 0.750 0.250 CB 1.191 Y: 6 2.780 1.026 0.562 0.659 0.800 0.800 O 0.837 Z: 6 5.189 1.742 0.336 0.631 1.000 0.800 CB 0.881 Z: 6 6.617 2.108 0.240 0.842 0.800 0.800 CB 1.055 Z: 11 8.957 1.920 0.229 0.457 1.000 0.600 CB 1.253 Z: 7 3.442 1.930 0.286 0.811 1.000 1.000 CB 0.432 7 residues pruned to eliminate duplicates Z: 6 5.669 1.514 0.872 0.698 0.800 0.800 N 0.933 Z: 7 3.413 1.425 0.529 0.381 1.000 0.833 CB 0.726 Z: 12 7.362 1.903 0.226 0.439 0.727 0.636 CB 1.394 10 residues pruned to eliminate duplicates Z: 12 5.151 1.747 0.296 0.342 0.818 0.273 CB 0.996 12 residues pruned to eliminate duplicates Z: 6 3.731 1.710 0.201 0.373 0.800 0.600 CB 1.163 6 0.945 1.194 0.312 0.461 0.600 0.600 CB 0.468 ? 6 1.801 1.480 0.592 0.495 0.600 0.600 CB 0.573 ? Z: 12 12.768 1.873 0.264 0.780 0.909 0.636 N 1.397 Z: 7 3.757 1.776 -0.086 0.737 0.833 0.667 CB 0.917 7 residues pruned to eliminate duplicates Z: 8 3.836 1.644 0.467 0.343 0.857 0.429 CB 0.832 Z: 13 8.346 1.880 0.164 0.446 0.917 0.583 CB 1.270 14 residues pruned to eliminate duplicates Z: 7 2.390 1.465 0.155 0.406 0.833 0.333 N 0.764 Z: 7 4.876 1.821 0.262 0.766 1.000 1.000 CB 0.684 Z: 7 5.939 1.793 0.752 0.616 0.833 0.333 CB 0.830 Z: 6 4.707 1.595 0.556 0.292 0.800 0.600 C 1.338 Z: 6 5.095 2.090 -0.094 0.849 1.000 0.800 CB 0.893 6 residues pruned to eliminate duplicates Z: 8 3.467 1.411 0.116 0.567 0.714 0.429 O 1.092 Z: 6 2.035 1.693 0.950 0.299 0.600 0.400 CB 0.575 Z: 7 10.220 1.698 0.447 0.764 1.000 0.833 CA 1.344 Z: 8 3.397 1.310 0.561 0.431 0.714 0.429 O 0.944 Z: 7 6.656 1.824 0.453 0.697 1.000 0.833 CB 0.857 8 residues pruned to eliminate duplicates Z: 8 4.200 1.736 0.247 0.406 0.857 0.571 CB 0.944 Z: 7 11.605 1.944 0.616 0.829 1.000 1.000 CB 1.135 6 residues pruned to eliminate duplicates 7 1.943 1.378 0.161 0.430 0.667 0.500 CB 0.799 ? Z: 7 3.794 1.694 0.109 0.244 0.833 0.333 CA 1.329 Z: 6 2.791 1.896 0.180 0.430 0.600 0.400 CB 1.000 Z: 9 6.754 2.176 -0.183 0.710 1.000 0.625 CB 1.110 6 residues pruned to eliminate duplicates Z: 6 3.777 1.675 -0.003 0.402 1.000 0.600 N 1.122 Z: 6 2.740 1.334 0.799 0.408 0.600 0.400 CB 0.937 Z: 6 3.027 1.788 0.472 0.861 1.000 1.000 CB 0.378 6 residues pruned to eliminate duplicates Z: 10 6.262 1.504 0.525 0.555 0.778 0.444 CB 1.110 Z: 7 2.182 1.353 -0.056 0.269 0.833 0.667 O 1.088 7 1.863 1.276 0.833 0.279 0.500 0.333 O 0.835 ? Z: 7 5.242 1.523 0.598 0.430 0.833 0.500 CB 1.135 Z: 8 7.150 1.947 0.266 0.617 1.000 0.714 CB 0.981 7 residues pruned to eliminate duplicates Z: 7 7.115 1.880 0.471 0.521 0.833 0.667 N 1.234 9 residues pruned to eliminate duplicates Z: 7 4.569 1.250 1.134 0.590 1.000 0.500 N 0.642 Z: 7 2.260 1.862 0.156 0.271 0.500 0.333 CB 1.111 7 residues pruned to eliminate duplicates Z: 7 4.566 1.478 1.111 0.360 0.833 0.667 N 0.833 Z: 8 7.219 1.699 0.164 0.565 1.000 0.429 CA 1.296 Z: 6 4.813 1.742 0.504 0.580 1.000 0.600 CB 0.761 Z: 8 5.517 1.783 0.178 0.545 0.857 0.571 CB 1.109 Z: 7 3.123 1.851 -0.096 0.487 0.833 0.333 CB 0.927 7 residues pruned to eliminate duplicates 6 1.606 1.327 0.388 0.300 0.600 0.400 CB 0.813 ? Z: 11 4.638 1.707 0.355 0.364 0.800 0.500 CB 0.917 7 1.785 1.154 0.220 0.234 0.833 0.167 CB 0.846 ? Z: 6 2.723 1.293 0.356 0.790 0.600 0.600 N 0.897 6 1.780 1.269 0.685 0.296 0.600 0.400 CB 0.780 ? Z: 6 7.025 1.860 0.216 0.359 1.000 0.600 CA 1.617 Z: 6 3.666 1.335 0.872 0.478 0.800 0.400 CB 0.839 Z: 11 3.722 1.581 0.275 0.163 0.700 0.400 CB 1.258 Z: 6 2.443 1.348 0.813 0.300 0.600 0.400 CB 0.932 Z: 10 3.840 1.337 0.429 0.372 0.778 0.667 CB 0.988 Z: 8 4.179 1.413 0.902 0.355 0.714 0.571 CB 0.962 Z: 7 2.902 1.331 0.284 0.346 0.833 0.500 CB 0.983 Z: 7 2.279 1.302 0.636 0.083 0.667 0.333 O 1.123 Z: 10 6.328 1.519 0.639 0.497 0.778 0.556 N 1.093 Z: 7 3.079 1.643 0.122 0.493 1.000 0.500 CB 0.687 6 0.750 0.911 0.011 0.431 0.600 0.600 O 0.653 ? Z: 7 4.174 1.447 0.184 0.689 0.833 0.500 O 1.004 6 1.267 1.386 0.286 0.267 0.400 0.200 CB 1.035 ? Z: 7 4.972 1.618 0.436 0.403 0.833 0.667 CB 1.160 Z: 10 3.529 1.518 0.421 0.252 0.778 0.333 CB 0.932 Z: 9 2.763 1.435 0.113 0.217 0.750 0.500 CB 1.137 Z: 8 6.084 1.610 0.187 0.513 1.000 0.571 N 1.187 5 residues pruned to eliminate duplicates Z: 8 3.604 1.656 0.423 0.259 0.857 0.714 CB 0.889 Z: 6 2.479 1.522 0.462 0.385 0.600 0.400 CA 0.938 6 0.843 1.085 -0.153 0.298 0.600 0.600 O 0.856 ? Z: 6 2.004 1.047 0.339 0.642 1.000 0.600 N 0.560 Z: 6 2.212 1.309 0.150 0.304 0.800 0.800 CB 1.022 Z: 6 2.774 1.544 0.290 0.395 0.600 0.600 C 1.160 Z: 6 2.544 1.336 0.431 0.308 0.800 0.600 CA 0.921 Z: 7 3.263 1.465 0.425 0.371 0.833 0.500 CB 0.879 Z: 7 3.551 1.233 0.729 0.365 1.000 0.333 CB 0.786 6 1.747 1.212 0.043 0.419 0.800 0.200 N 0.840 ? 6 1.330 1.365 0.677 0.289 0.400 0.400 N 0.823 ? Z: 7 2.135 1.314 0.330 0.398 0.667 0.500 N 0.833 Z: 6 2.339 1.484 0.467 0.354 0.400 0.200 O 1.406 Z: 7 2.257 1.143 0.387 0.307 0.833 0.500 N 0.865 6 1.685 1.230 0.186 0.412 0.600 0.200 O 0.944 ? Z: 9 2.612 1.326 0.212 0.226 0.875 0.375 CB 0.905 Z: 7 3.605 1.417 0.449 0.361 0.833 0.333 CB 1.000 Z: 13 7.536 1.835 0.218 0.495 0.667 0.500 CA 1.467 14 residues pruned to eliminate duplicates Z: 7 2.812 1.270 0.257 0.486 0.833 0.667 N 0.875 Z: 15 4.136 1.379 0.487 0.303 0.714 0.214 CB 0.941 9 1.952 1.433 0.806 0.170 0.750 0.250 CB 0.531 ? Z: 9 3.085 1.624 0.108 0.254 0.875 0.500 CB 0.919 Z: 8 4.619 2.084 -0.264 0.768 0.714 0.429 CB 1.256 Z: 12 3.011 1.298 0.673 0.245 0.727 0.364 CB 0.772 Z: 11 2.886 1.366 0.507 0.177 0.800 0.500 N 0.818 Z: 10 3.594 1.466 0.641 0.210 0.667 0.222 CB 1.052 6 1.767 1.329 0.280 0.297 0.600 0.400 N 0.971 ? Z: 6 2.013 1.506 0.313 0.317 0.600 0.400 CB 0.929 6 residues pruned to eliminate duplicates Z: 8 10.132 1.612 0.933 0.681 0.857 0.571 CA 1.214 Z: 6 4.143 1.438 1.012 0.436 0.800 0.400 CB 0.855 7 1.819 1.247 0.387 0.280 0.667 0.333 N 0.825 ? Z: 14 3.623 1.400 0.737 0.204 0.615 0.231 N 0.954 Z: 7 3.013 1.340 0.529 0.341 0.833 0.667 N 0.857 Z: 8 6.587 1.695 0.106 0.819 1.000 0.714 CA 1.007 8 residues pruned to eliminate duplicates 6 1.894 1.413 0.156 0.520 1.000 0.800 CB 0.508 ? 6 1.259 0.939 0.648 0.292 0.800 0.200 N 0.574 ? 6 1.082 1.131 0.341 0.456 0.800 0.400 CB 0.417 ? Z: 6 3.442 1.359 0.351 0.398 0.800 0.800 O 1.167 Z: 6 2.044 1.199 0.549 0.300 0.800 0.400 N 0.769 6 1.879 1.319 0.050 0.299 0.800 0.600 CB 0.948 ? 6 0.773 1.107 0.531 0.284 0.800 0.400 N 0.325 ? Using tripeptides from previous cycle as seeds Z: 8 5.959 1.733 0.195 0.654 1.000 0.714 CB 0.943 Z: 7 7.657 1.526 0.538 0.631 1.000 0.500 CB 1.178 Z: 6 5.440 1.706 0.773 0.445 0.800 0.800 CA 1.065 6 residues pruned to eliminate duplicates Z: 11 8.927 1.901 0.144 0.705 1.000 0.700 CB 1.077 8 residues pruned to eliminate duplicates Z: 10 5.803 1.932 0.137 0.727 0.778 0.667 CB 0.923 10 residues pruned to eliminate duplicates Z: 10 6.781 1.896 0.097 0.733 0.889 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 4.916 1.871 0.065 0.681 0.778 0.667 CB 0.895 10 residues pruned to eliminate duplicates Z: 11 7.391 1.855 0.155 0.690 0.900 0.900 CB 1.018 11 residues pruned to eliminate duplicates Z: 10 5.834 1.624 0.525 0.586 0.889 0.667 CB 0.813 10 residues pruned to eliminate duplicates Z: 7 4.316 1.286 0.534 0.388 1.000 0.667 CA 1.006 Z: 7 5.215 1.200 0.877 0.794 1.000 0.500 N 0.731 5 residues pruned to eliminate duplicates Z: 6 10.753 1.650 0.860 0.768 1.000 1.000 N 1.236 4 residues pruned to eliminate duplicates Z: 8 11.588 1.612 0.705 0.829 1.000 0.857 N 1.200 8 residues pruned to eliminate duplicates Z: 7 5.520 1.542 0.745 0.715 0.667 0.500 O 1.034 7 residues pruned to eliminate duplicates Z: 6 3.502 1.543 0.638 0.431 0.600 0.400 O 1.109 6 residues pruned to eliminate duplicates Z: 8 5.645 1.528 0.510 0.458 0.857 0.429 O 1.126 Z: 6 6.282 1.419 0.647 0.659 1.000 0.800 N 1.037 6 residues pruned to eliminate duplicates Z: 6 2.808 1.442 0.102 0.482 0.800 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 8 6.481 1.795 0.326 0.433 0.857 0.571 CB 1.286 5 residues pruned to eliminate duplicates Z: 6 2.287 1.405 0.252 0.467 0.600 0.200 CB 1.002 Z: 6 7.511 2.000 0.360 0.402 1.000 0.600 CA 1.369 Z: 7 7.038 1.803 0.151 0.429 1.000 0.667 CA 1.490 7 residues pruned to eliminate duplicates 6 1.621 1.395 0.378 0.198 0.800 0.400 CB 0.675 ? Z: 6 3.021 1.315 0.143 0.337 1.000 0.400 N 1.074 Z: 6 4.640 1.353 0.813 0.391 0.800 0.400 O 1.186 Z: 12 18.877 2.041 0.372 0.861 1.000 0.818 N 1.493 12 residues pruned to eliminate duplicates Z: 9 9.093 2.082 0.000 0.583 1.000 0.500 N 1.425 7 residues pruned to eliminate duplicates Z: 12 16.549 2.046 0.106 0.860 1.000 0.818 N 1.622 13 residues pruned to eliminate duplicates Z: 13 15.039 1.908 0.306 0.779 0.917 0.667 N 1.486 13 residues pruned to eliminate duplicates Z: 14 8.854 1.760 0.328 0.467 0.923 0.462 CB 1.177 14 residues pruned to eliminate duplicates Z: 9 4.845 1.824 0.693 0.411 0.750 0.250 N 0.812 9 residues pruned to eliminate duplicates Z: 12 6.712 1.699 0.569 0.379 0.818 0.545 N 1.056 7 residues pruned to eliminate duplicates Z: 8 14.198 1.909 0.613 0.873 1.000 1.000 N 1.269 8 residues pruned to eliminate duplicates Z: 13 6.804 1.765 0.588 0.408 0.667 0.417 CB 1.157 13 residues pruned to eliminate duplicates Z: 12 14.006 2.055 0.274 0.697 1.000 0.545 CB 1.347 12 residues pruned to eliminate duplicates Z: 10 9.455 1.763 0.814 0.424 0.889 0.333 CB 1.200 11 residues pruned to eliminate duplicates Z: 8 5.042 1.694 0.431 0.527 0.714 0.286 CB 1.071 Z: 6 8.884 1.955 0.367 0.602 1.000 0.000 N 1.348 8 residues pruned to eliminate duplicates Z: 6 9.498 2.351 0.016 0.632 1.000 0.600 CB 1.570 6 residues pruned to eliminate duplicates Z: 6 10.483 2.334 0.224 0.735 0.800 0.600 CB 1.661 7 residues pruned to eliminate duplicates Z: 8 12.628 2.032 0.372 0.771 1.000 0.714 CB 1.347 6 residues pruned to eliminate duplicates Z: 6 10.474 2.313 0.128 0.726 1.000 0.600 N 1.465 6 residues pruned to eliminate duplicates Z: 6 3.056 1.484 -0.084 0.550 1.000 0.600 CA 0.959 Z: 7 11.335 2.131 0.542 0.456 1.000 0.333 CB 1.474 6 residues pruned to eliminate duplicates Z: 7 9.321 1.985 0.559 0.454 0.833 0.667 CB 1.546 6 residues pruned to eliminate duplicates Z: 6 5.413 1.903 0.781 0.567 0.800 0.600 CB 0.837 6 residues pruned to eliminate duplicates Z: 8 10.050 2.096 0.523 0.519 0.857 0.429 CB 1.363 8 residues pruned to eliminate duplicates Z: 9 7.161 1.941 0.358 0.490 1.000 0.500 CB 0.970 9 residues pruned to eliminate duplicates Z: 9 10.697 1.906 0.581 0.534 0.875 0.375 N 1.386 9 residues pruned to eliminate duplicates Z: 12 8.271 2.004 0.189 0.461 0.818 0.636 CB 1.330 12 residues pruned to eliminate duplicates Z: 11 2.454 1.496 0.366 0.337 0.700 0.400 CB 0.649 11 residues pruned to eliminate duplicates Z: 14 8.754 1.870 0.241 0.393 0.923 0.615 CB 1.270 14 residues pruned to eliminate duplicates Z: 6 3.752 1.477 0.247 0.420 1.000 0.800 CA 0.990 6 residues pruned to eliminate duplicates Z: 13 10.295 1.914 0.372 0.401 1.000 0.667 CB 1.256 12 residues pruned to eliminate duplicates Z: 6 6.125 1.559 0.574 0.413 1.000 0.400 O 1.223 6 residues pruned to eliminate duplicates Z: 8 9.753 1.794 0.520 0.676 0.857 0.571 CA 1.341 8 residues pruned to eliminate duplicates Z: 11 12.094 1.594 0.501 0.763 1.000 0.600 CA 1.265 7 residues pruned to eliminate duplicates Z: 9 10.806 1.815 0.468 0.738 1.000 0.750 CA 1.158 9 residues pruned to eliminate duplicates Z: 10 7.797 1.905 0.152 0.575 0.778 0.667 CA 1.417 10 residues pruned to eliminate duplicates Z: 9 5.545 1.805 0.166 0.480 0.625 0.250 CA 1.521 9 residues pruned to eliminate duplicates Z: 8 11.326 1.775 0.676 0.498 1.000 0.571 CB 1.442 8 residues pruned to eliminate duplicates Z: 6 4.846 1.758 -0.027 0.654 1.000 0.600 N 1.097 6 residues pruned to eliminate duplicates Z: 9 7.580 1.667 -0.073 0.689 1.000 0.750 N 1.459 9 residues pruned to eliminate duplicates Z: 10 9.077 1.642 0.361 0.670 0.889 0.667 N 1.302 11 residues pruned to eliminate duplicates Z: 7 10.511 1.666 0.624 0.872 1.000 0.833 N 1.156 7 residues pruned to eliminate duplicates Z: 8 12.031 1.715 0.567 0.775 1.000 0.714 O 1.327 8 residues pruned to eliminate duplicates Z: 9 11.745 1.711 0.290 0.794 1.000 0.875 N 1.454 9 residues pruned to eliminate duplicates Z: 10 4.057 1.468 0.513 0.373 0.667 0.111 N 1.047 10 residues pruned to eliminate duplicates Z: 7 5.033 1.487 0.718 0.546 1.000 0.333 CB 0.769 Z: 7 3.128 1.186 0.752 0.759 1.000 0.500 N 0.488 7 residues pruned to eliminate duplicates Z: 6 5.348 1.625 0.440 0.476 0.800 0.200 C 1.309 6 residues pruned to eliminate duplicates Z: 6 6.390 1.664 0.546 0.482 0.800 0.400 O 1.414 6 residues pruned to eliminate duplicates Z: 6 3.202 1.625 0.561 0.286 0.600 0.400 O 1.197 6 residues pruned to eliminate duplicates Z: 9 8.772 1.825 0.407 0.504 1.000 0.500 CB 1.203 7 residues pruned to eliminate duplicates Z: 6 9.811 1.919 0.465 0.585 1.000 0.600 O 1.438 7 residues pruned to eliminate duplicates Z: 7 12.779 1.712 0.833 0.667 1.000 0.333 CA 1.425 6 residues pruned to eliminate duplicates Z: 7 9.090 2.039 0.628 0.417 0.833 0.000 CB 1.464 7 residues pruned to eliminate duplicates Z: 7 10.770 2.016 0.609 0.693 0.833 0.500 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 8.525 1.911 0.327 0.504 1.000 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 6 10.370 2.030 0.593 0.790 0.800 0.600 CB 1.390 6 residues pruned to eliminate duplicates Z: 7 7.949 1.594 0.731 0.537 0.833 0.167 CB 1.361 6 residues pruned to eliminate duplicates Z: 7 6.653 1.717 0.688 0.609 0.833 0.500 N 1.014 6 residues pruned to eliminate duplicates Z: 6 3.759 1.290 1.042 0.554 0.800 0.600 CB 0.757 Z: 7 12.199 1.542 1.348 0.701 0.833 0.667 O 1.375 13 residues pruned to eliminate duplicates Z: 10 5.409 1.549 0.393 0.392 0.889 0.667 N 1.054 7 residues pruned to eliminate duplicates Z: 9 16.229 2.013 0.651 0.792 1.000 0.875 CB 1.337 7 residues pruned to eliminate duplicates Z: 9 14.433 1.947 0.722 0.783 1.000 0.750 CB 1.186 9 residues pruned to eliminate duplicates Z: 10 10.604 1.981 0.412 0.697 0.889 0.889 CB 1.188 10 residues pruned to eliminate duplicates Z: 10 7.349 1.743 0.466 0.622 0.667 0.667 CB 1.282 11 residues pruned to eliminate duplicates Z: 9 15.205 2.037 0.526 0.706 1.000 0.750 CB 1.434 8 residues pruned to eliminate duplicates Z: 10 9.374 1.907 0.455 0.609 0.889 0.778 CB 1.143 10 residues pruned to eliminate duplicates Z: 7 4.260 2.028 0.197 0.536 0.667 0.000 N 1.037 Z: 7 8.586 2.027 0.410 0.667 1.000 0.833 CB 1.051 6 residues pruned to eliminate duplicates Z: 9 9.094 1.817 0.229 0.580 1.000 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 4.601 1.837 0.126 0.535 0.857 0.571 CB 0.947 8 residues pruned to eliminate duplicates Z: 11 8.044 1.789 0.315 0.475 1.000 0.400 CB 1.109 11 residues pruned to eliminate duplicates Z: 10 5.506 2.037 0.129 0.319 0.667 0.444 CB 1.462 27 residues pruned to eliminate duplicates Z: 6 2.816 1.682 0.216 0.315 0.600 0.400 N 1.260 Z: 13 9.981 1.863 0.581 0.502 0.917 0.333 N 1.065 10 residues pruned to eliminate duplicates Z: 9 8.595 2.172 0.239 0.645 0.750 0.375 CB 1.315 9 residues pruned to eliminate duplicates Z: 12 4.015 2.028 -0.031 0.103 0.727 0.273 N 1.405 12 residues pruned to eliminate duplicates Z: 11 6.889 2.077 0.502 0.435 0.800 0.400 N 0.933 22 residues pruned to eliminate duplicates Z: 10 11.328 1.919 0.332 0.818 1.000 0.556 N 1.121 10 residues pruned to eliminate duplicates Z: 16 7.050 2.130 0.216 0.296 0.600 0.400 CB 1.472 16 residues pruned to eliminate duplicates Z: 17 11.966 2.212 0.051 0.407 0.875 0.438 CB 1.621 17 residues pruned to eliminate duplicates Z: 14 11.166 2.197 0.263 0.497 0.846 0.385 N 1.323 14 residues pruned to eliminate duplicates Z: 16 9.307 2.098 0.236 0.292 0.800 0.200 CB 1.461 16 residues pruned to eliminate duplicates Z: 11 9.217 2.208 0.154 0.518 0.900 0.500 N 1.248 11 residues pruned to eliminate duplicates Z: 18 10.883 2.107 0.356 0.419 0.765 0.412 CB 1.314 18 residues pruned to eliminate duplicates Z: 6 7.586 1.915 0.366 0.515 1.000 0.200 N 1.277 7 residues pruned to eliminate duplicates Z: 6 7.410 1.991 0.215 0.785 0.800 0.200 CB 1.333 5 residues pruned to eliminate duplicates Z: 6 4.018 1.716 0.514 0.532 0.600 0.000 CB 1.117 6 residues pruned to eliminate duplicates Z: 7 8.406 1.969 0.400 0.610 0.833 0.500 CB 1.346 6 residues pruned to eliminate duplicates Z: 9 10.276 1.751 0.727 0.557 0.875 0.375 CB 1.298 9 residues pruned to eliminate duplicates Z: 7 5.251 1.488 0.979 0.686 0.667 0.167 CA 0.921 7 residues pruned to eliminate duplicates Z: 7 8.615 1.835 0.569 0.508 0.833 0.333 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 4.416 1.382 0.446 0.418 1.000 0.571 N 0.910 8 residues pruned to eliminate duplicates Z: 9 5.277 1.593 0.543 0.371 0.750 0.250 N 1.163 9 residues pruned to eliminate duplicates Z: 6 4.082 2.103 0.160 0.464 0.800 0.200 N 0.970 6 residues pruned to eliminate duplicates Z: 6 4.409 2.215 0.162 0.501 0.600 0.400 N 1.275 7 residues pruned to eliminate duplicates Z: 8 9.245 1.976 0.229 0.662 1.000 0.429 N 1.238 7 residues pruned to eliminate duplicates Z: 9 6.056 1.766 0.308 0.651 0.875 0.375 CB 0.920 9 residues pruned to eliminate duplicates Z: 7 7.769 2.156 0.057 0.502 0.833 0.333 N 1.667 7 residues pruned to eliminate duplicates Z: 8 2.314 1.745 -0.002 0.265 0.714 0.429 N 0.919 7 residues pruned to eliminate duplicates Z: 7 10.106 2.022 0.004 0.874 1.000 0.833 N 1.480 7 residues pruned to eliminate duplicates Z: 7 6.096 2.011 0.047 0.704 0.833 0.833 N 1.178 7 residues pruned to eliminate duplicates Z: 8 4.003 1.900 0.179 0.480 0.714 0.714 CB 0.965 8 residues pruned to eliminate duplicates Z: 10 8.058 1.782 0.782 0.434 0.778 0.333 CB 1.165 Z: 10 8.726 1.854 0.347 0.686 0.778 0.667 O 1.262 10 residues pruned to eliminate duplicates Z: 7 10.649 1.935 0.282 0.836 1.000 0.500 N 1.311 Z: 7 8.826 1.852 0.173 0.759 0.833 0.500 CB 1.581 7 residues pruned to eliminate duplicates Z: 7 5.563 1.799 -0.115 0.695 1.000 0.333 O 1.194 7 residues pruned to eliminate duplicates Z: 6 9.952 1.877 0.273 0.805 1.000 0.200 N 1.427 6 residues pruned to eliminate duplicates Z: 8 3.872 1.646 0.765 0.522 0.571 0.286 N 0.863 8 residues pruned to eliminate duplicates Z: 6 11.274 1.770 0.692 0.769 1.000 0.600 O 1.327 5 residues pruned to eliminate duplicates 325 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 10 D: 6 E: 8 F: 10 G: 6 H: 6 I: 7 J: 6 K: 6 L: 7 M: 6 N: 8 O: 10 P: 11 Q: 9 R: 6 S: 16 T: 6 U: 8 V: 8 W: 13 X: 11 Y: 9 Z: 7 Z: 9 Z: 8 Z: 8 Z: 10 Z: 8 Z: 21 Z: 7 Z: 8 Z: 8 Z: 10 Z: 8 CC for partial structure against native data = 8.43 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.507, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6531 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1091 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.937 1.949 0.243 0.857 1.000 1.000 CB 1.234 B: 7 15.803 2.164 0.478 0.858 1.000 0.833 CB 1.485 C: 9 16.395 2.152 0.375 0.888 0.875 0.875 CB 1.612 D: 7 2.965 1.774 0.256 0.514 0.833 0.667 CB 0.643 E: 8 12.068 1.953 0.609 0.703 0.714 0.429 CA 1.690 F: 9 3.356 1.801 0.210 0.414 0.500 0.375 CB 1.192 G: 6 7.847 2.163 0.273 0.646 0.800 0.600 N 1.390 6 residues pruned to eliminate duplicates H: 6 3.750 1.530 0.060 0.790 0.800 0.800 N 1.002 6 1.841 1.540 0.188 0.384 0.600 0.400 CB 0.848 ? I: 6 4.041 1.842 -0.124 0.530 0.800 0.600 CB 1.359 5 residues pruned to eliminate duplicates J: 8 9.319 1.700 0.295 0.813 0.857 0.857 O 1.422 K: 6 3.631 1.666 0.630 0.353 0.600 0.400 CB 1.168 L: 9 9.473 1.665 0.151 0.777 1.000 0.750 N 1.369 8 residues pruned to eliminate duplicates M: 9 10.161 1.844 0.090 0.667 1.000 0.750 N 1.532 9 residues pruned to eliminate duplicates N: 6 5.389 1.660 0.437 0.362 1.000 0.400 CB 1.172 O: 6 5.190 1.853 0.099 0.667 1.000 0.800 CB 0.977 P: 8 3.391 1.907 -0.117 0.348 0.714 0.429 N 1.257 Q: 13 8.580 1.737 0.204 0.451 0.833 0.583 CB 1.495 R: 11 5.203 2.039 0.132 0.185 0.700 0.500 CB 1.485 S: 12 10.063 2.031 0.438 0.420 0.909 0.455 N 1.242 13 residues pruned to eliminate duplicates T: 7 7.308 1.504 0.757 0.810 0.833 0.833 CB 1.034 U: 7 7.932 1.812 0.550 0.792 1.000 0.833 CB 0.892 V: 6 4.230 1.563 0.484 0.531 0.800 0.400 O 0.989 W: 6 2.812 1.704 0.527 0.145 0.800 0.200 CB 0.936 X: 8 9.731 2.074 0.148 0.666 0.857 0.571 CB 1.546 8 residues pruned to eliminate duplicates Y: 6 4.245 1.469 0.061 0.671 1.000 0.200 CB 1.040 Z: 6 8.411 1.670 0.571 0.749 1.000 0.400 CB 1.148 Z: 8 4.076 1.615 0.495 0.340 0.714 0.429 N 1.064 Z: 9 6.944 1.829 -0.043 0.616 0.875 0.750 CB 1.436 7 residues pruned to eliminate duplicates Z: 10 23.106 2.197 0.638 0.887 1.000 0.778 CB 1.543 15 residues pruned to eliminate duplicates Z: 7 3.051 1.381 0.610 0.302 1.000 0.833 CA 0.698 Z: 11 3.412 1.472 0.527 0.204 0.700 0.400 CB 0.974 Z: 6 4.967 1.789 0.091 0.583 0.800 0.600 O 1.314 Z: 6 2.925 1.462 0.402 0.300 0.800 0.400 N 0.997 Z: 11 5.872 1.633 0.153 0.446 0.900 0.600 O 1.159 11 residues pruned to eliminate duplicates Z: 6 3.034 1.832 0.064 0.483 1.000 0.400 CB 0.708 6 residues pruned to eliminate duplicates Z: 8 7.993 1.685 0.684 0.507 0.857 0.571 CB 1.233 Z: 6 3.895 1.684 -0.049 0.359 1.000 0.800 CA 1.266 Z: 11 5.356 2.094 0.167 0.253 0.700 0.600 CB 1.315 11 residues pruned to eliminate duplicates Z: 7 3.344 1.534 0.761 0.292 0.500 0.333 CA 1.276 6 1.642 1.314 0.383 0.299 0.600 0.400 N 0.843 ? Z: 6 4.556 1.690 0.959 0.467 0.600 0.600 N 1.061 Z: 7 3.147 1.456 0.351 0.686 0.667 0.500 CB 0.826 Z: 6 2.933 1.493 0.412 0.561 1.000 0.600 CB 0.587 Z: 10 7.720 1.892 0.193 0.736 0.778 0.667 CB 1.186 9 residues pruned to eliminate duplicates Z: 7 3.738 1.520 0.402 0.476 0.667 0.500 O 1.100 Z: 10 8.764 1.556 0.432 0.588 1.000 0.667 N 1.205 Z: 8 4.011 1.811 0.016 0.405 0.857 0.286 CB 1.062 Z: 8 10.986 1.947 0.498 0.733 0.857 0.714 N 1.347 5 residues pruned to eliminate duplicates Z: 6 2.647 1.483 0.582 0.659 0.800 0.600 CB 0.544 Z: 6 2.434 1.253 0.085 0.843 1.000 0.800 CA 0.596 4 residues pruned to eliminate duplicates Z: 6 4.088 1.761 0.233 0.650 0.800 0.200 CB 0.915 Z: 6 3.701 1.504 0.650 0.572 0.800 0.800 O 0.778 Z: 6 3.667 2.065 0.648 0.309 0.600 0.400 CB 0.993 6 residues pruned to eliminate duplicates Z: 8 2.440 1.719 0.221 0.258 0.857 0.429 CB 0.677 6 1.652 1.758 0.672 0.185 0.400 0.200 N 0.917 ? Z: 7 4.946 1.633 0.432 0.689 0.833 0.333 CB 0.872 Z: 7 2.588 1.505 0.338 0.313 0.667 0.500 CB 0.968 Z: 7 11.159 1.762 0.590 0.788 0.833 0.667 O 1.515 Z: 6 2.880 1.842 0.081 0.265 1.000 0.800 CB 0.846 Z: 6 2.422 1.420 0.647 0.314 0.600 0.400 CB 0.948 Z: 10 7.618 1.840 0.256 0.516 0.778 0.667 CB 1.390 8 residues pruned to eliminate duplicates Z: 7 4.216 1.556 0.457 0.478 0.833 0.500 O 0.932 Z: 8 6.702 1.746 0.437 0.760 1.000 0.714 CB 0.801 Z: 6 5.400 1.486 0.414 0.800 1.000 0.600 CB 0.884 Z: 9 3.861 1.738 0.266 0.222 0.750 0.250 CB 1.145 Z: 7 3.888 1.606 0.937 0.241 0.667 0.500 CB 1.033 Z: 8 10.733 2.275 -0.046 0.663 0.857 0.571 N 1.874 8 residues pruned to eliminate duplicates Z: 6 2.172 1.468 0.463 0.332 0.800 0.400 N 0.679 Z: 13 13.782 2.117 0.292 0.527 0.833 0.500 CB 1.699 13 residues pruned to eliminate duplicates Z: 9 3.757 1.453 0.240 0.310 0.875 0.500 CB 1.040 Z: 11 7.356 1.869 0.254 0.341 0.800 0.500 CB 1.475 5 residues pruned to eliminate duplicates Z: 6 4.249 1.364 1.083 0.490 0.800 0.600 CB 0.845 Z: 6 5.463 1.636 0.247 0.676 0.800 0.600 CB 1.273 Z: 6 8.728 1.553 0.768 0.784 1.000 0.800 CB 1.107 Z: 6 2.332 1.634 0.097 0.481 0.800 0.600 CB 0.741 7 residues pruned to eliminate duplicates Z: 7 5.152 1.142 0.929 0.718 1.000 0.667 N 0.784 Z: 9 3.272 1.372 0.418 0.418 0.875 0.375 CB 0.740 Z: 11 4.990 2.003 0.505 0.112 0.600 0.300 CB 1.426 19 residues pruned to eliminate duplicates Z: 9 7.521 2.023 0.445 0.521 0.750 0.375 N 1.188 9 residues pruned to eliminate duplicates Z: 7 5.490 1.323 0.835 0.758 1.000 1.000 CB 0.734 Z: 6 3.750 1.371 0.530 0.483 0.800 0.400 CB 1.016 Z: 10 5.926 2.156 0.181 0.336 0.778 0.444 CB 1.193 10 residues pruned to eliminate duplicates 6 1.752 1.215 0.529 0.300 0.600 0.400 CB 0.879 ? 7 1.207 1.049 0.733 0.180 0.667 0.333 N 0.598 ? Z: 10 2.594 1.528 0.164 0.226 0.778 0.333 CB 0.861 Z: 6 2.899 1.328 0.452 0.457 1.000 0.600 N 0.702 Z: 6 2.688 1.296 0.692 0.650 1.000 0.600 CB 0.477 Z: 7 4.838 1.698 0.753 0.476 0.667 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 14 8.088 1.745 0.437 0.312 0.846 0.385 N 1.301 12 residues pruned to eliminate duplicates Z: 12 4.443 1.499 0.193 0.280 0.727 0.364 CA 1.320 Z: 7 5.353 1.655 0.534 0.295 0.833 0.500 O 1.300 Z: 11 4.750 1.635 0.493 0.298 0.700 0.400 CB 1.101 7 residues pruned to eliminate duplicates Z: 6 3.906 1.712 0.081 0.419 0.800 0.800 O 1.284 6 residues pruned to eliminate duplicates Z: 6 2.841 1.269 0.416 0.310 0.800 0.400 O 1.092 Z: 12 4.046 1.421 0.249 0.344 0.727 0.455 CB 1.120 5 residues pruned to eliminate duplicates 6 1.343 1.425 0.769 0.100 0.800 0.600 CB 0.496 ? 6 1.942 1.194 0.608 0.481 0.600 0.400 CA 0.769 ? 6 1.880 1.270 0.613 0.374 0.600 0.400 O 0.783 ? 7 1.772 1.158 0.464 0.296 0.667 0.333 N 0.804 ? Z: 8 2.630 1.305 0.176 0.282 1.000 0.571 CB 0.828 Z: 6 2.274 1.662 -0.113 0.317 0.800 0.600 CB 1.055 Z: 6 2.850 1.321 0.161 0.486 1.000 0.800 O 0.843 Z: 6 2.853 1.273 0.397 0.624 1.000 0.800 CB 0.638 Z: 6 3.066 1.309 0.385 0.421 0.800 0.600 C 1.026 Z: 7 4.347 1.561 0.427 0.402 0.833 0.500 CB 1.060 6 1.371 1.288 0.239 0.258 0.600 0.400 CB 0.845 ? Z: 6 2.483 1.358 0.154 0.370 0.800 0.400 CB 1.018 Z: 7 2.714 1.289 0.257 0.407 0.833 0.833 N 0.905 Z: 7 4.142 1.578 0.867 0.294 0.667 0.333 N 1.084 Z: 6 3.295 1.507 0.520 0.474 0.600 0.600 CB 1.101 Z: 9 3.361 1.390 0.566 0.376 0.625 0.375 CB 0.998 Z: 8 8.710 1.571 0.563 0.617 1.000 0.857 CA 1.201 Z: 8 3.235 1.396 0.236 0.435 0.714 0.286 N 1.060 Z: 6 2.710 1.583 0.155 0.481 0.600 0.400 CB 1.126 Z: 6 3.157 1.205 0.314 0.650 0.800 0.800 CB 0.969 Z: 6 3.626 1.477 0.220 0.435 0.800 0.600 O 1.202 6 1.966 1.349 0.362 0.153 0.800 0.600 CB 0.917 ? 6 1.375 1.290 0.210 0.435 0.600 0.400 CB 0.702 ? Z: 6 2.225 1.232 0.448 0.788 1.000 0.600 CB 0.433 7 1.751 1.908 0.212 0.319 0.667 0.500 CB 0.566 ? Z: 6 2.607 1.731 0.093 0.233 0.800 0.400 N 1.051 Z: 7 7.943 1.750 0.804 0.678 1.000 0.833 CB 0.872 7 residues pruned to eliminate duplicates Z: 10 4.853 1.561 0.596 0.404 0.778 0.222 CB 0.924 Z: 11 4.126 1.449 0.536 0.397 0.700 0.300 N 0.934 Z: 10 2.599 1.415 0.277 0.273 0.667 0.333 CB 0.931 Z: 6 5.189 1.727 -0.088 0.871 1.000 1.000 CB 1.074 Z: 6 2.436 1.336 0.931 0.295 0.600 0.400 N 0.886 Z: 6 2.445 1.324 0.543 0.251 0.800 0.200 CB 0.891 Z: 6 2.231 1.557 -0.077 0.465 1.000 0.600 O 0.720 Z: 7 2.966 1.586 0.699 0.288 0.833 0.333 CB 0.685 Z: 8 2.238 1.154 0.443 0.415 0.857 0.429 CB 0.647 Z: 6 2.274 1.206 0.481 0.298 0.800 0.600 CB 0.892 6 1.083 1.125 0.339 0.267 0.600 0.200 CB 0.699 ? Z: 7 4.907 1.927 0.380 0.341 1.000 0.333 CB 0.895 6 residues pruned to eliminate duplicates Z: 11 2.700 1.610 0.802 0.298 0.500 0.500 CB 0.738 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 4.552 1.811 0.298 0.391 0.625 0.375 N 1.230 6 1.193 1.427 0.421 0.244 0.800 0.200 CB 0.442 ? Z: 6 9.122 1.605 0.872 0.678 1.000 1.000 CB 1.153 5 residues pruned to eliminate duplicates Z: 6 4.457 1.340 0.511 0.436 1.000 0.400 CB 1.052 6 residues pruned to eliminate duplicates Z: 11 6.029 1.678 0.204 0.424 0.900 0.500 CB 1.135 13 residues pruned to eliminate duplicates Z: 6 7.995 1.588 0.604 0.669 1.000 0.600 CA 1.200 6 1.892 1.078 0.726 0.414 0.800 0.400 N 0.622 ? Z: 7 5.575 1.265 0.681 0.479 1.000 0.500 N 1.094 9 residues pruned to eliminate duplicates Z: 8 3.771 1.599 0.609 0.562 0.714 0.286 N 0.730 Z: 6 2.107 1.143 0.556 0.462 0.800 0.800 N 0.688 Z: 11 5.606 1.367 0.586 0.606 0.800 0.700 N 0.924 6 residues pruned to eliminate duplicates Z: 6 3.484 1.557 0.586 0.451 0.600 0.600 CB 1.106 8 residues pruned to eliminate duplicates Z: 7 5.913 1.401 0.984 0.457 1.000 0.333 CB 0.908 5 residues pruned to eliminate duplicates Z: 8 3.744 1.381 0.303 0.454 0.857 0.429 N 0.962 8 residues pruned to eliminate duplicates Z: 10 10.662 1.907 0.144 0.733 1.000 0.778 O 1.321 10 residues pruned to eliminate duplicates Z: 8 4.785 1.447 0.390 0.463 0.857 0.571 CB 1.089 5 residues pruned to eliminate duplicates Z: 8 7.767 1.533 0.475 0.708 1.000 0.571 CB 1.075 18 residues pruned to eliminate duplicates Z: 7 5.313 1.469 0.749 0.775 0.833 0.500 CB 0.795 7 residues pruned to eliminate duplicates Z: 7 5.370 1.409 0.446 0.751 0.833 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 7 3.835 1.329 0.213 0.700 1.000 0.667 CB 0.810 7 residues pruned to eliminate duplicates Z: 6 4.554 1.688 -0.013 0.574 0.800 0.600 O 1.423 Z: 6 6.245 1.806 0.127 0.398 1.000 0.600 CA 1.528 Z: 9 8.580 1.598 0.552 0.513 1.000 0.500 CB 1.208 6 residues pruned to eliminate duplicates Z: 12 19.434 2.073 0.486 0.783 0.909 0.545 CB 1.631 12 residues pruned to eliminate duplicates Z: 10 23.965 2.292 0.360 0.877 1.000 0.889 O 1.861 10 residues pruned to eliminate duplicates Z: 6 14.462 2.421 0.489 0.825 1.000 0.400 CB 1.355 6 residues pruned to eliminate duplicates Z: 15 11.302 1.981 0.443 0.442 0.786 0.357 N 1.426 15 residues pruned to eliminate duplicates Z: 8 6.670 2.101 0.199 0.591 0.714 0.714 N 1.285 8 residues pruned to eliminate duplicates Z: 15 12.941 1.988 0.535 0.576 0.786 0.643 N 1.340 15 residues pruned to eliminate duplicates Z: 10 14.540 2.026 0.233 0.800 1.000 0.556 CB 1.493 10 residues pruned to eliminate duplicates Z: 9 12.089 2.052 0.089 0.777 1.000 0.875 CB 1.497 9 residues pruned to eliminate duplicates Z: 12 21.315 2.047 0.734 0.801 1.000 0.636 CB 1.391 12 residues pruned to eliminate duplicates Z: 14 16.967 2.028 0.599 0.618 0.846 0.769 CB 1.534 14 residues pruned to eliminate duplicates Z: 14 12.379 1.922 0.558 0.332 0.923 0.308 N 1.493 14 residues pruned to eliminate duplicates Z: 15 9.178 2.006 0.807 0.384 0.643 0.357 CB 1.191 15 residues pruned to eliminate duplicates Z: 9 9.022 1.665 0.518 0.540 1.000 0.125 N 1.213 Z: 6 4.411 1.876 0.364 0.399 0.600 0.000 N 1.429 6 residues pruned to eliminate duplicates Z: 7 2.200 1.879 0.007 0.231 0.500 0.000 N 1.298 7 residues pruned to eliminate duplicates Z: 6 4.076 2.140 0.068 0.201 0.600 0.400 O 1.896 6 residues pruned to eliminate duplicates Z: 6 9.294 2.137 0.137 0.762 1.000 0.600 CB 1.356 Z: 6 13.736 2.254 0.195 0.727 1.000 0.800 CB 1.859 6 residues pruned to eliminate duplicates Z: 8 9.264 2.120 0.527 0.577 1.000 0.571 CB 1.004 6 residues pruned to eliminate duplicates Z: 8 10.500 2.114 0.244 0.617 1.000 0.571 CB 1.351 8 residues pruned to eliminate duplicates Z: 7 10.075 2.085 0.198 0.684 1.000 0.667 CB 1.391 7 residues pruned to eliminate duplicates Z: 7 5.202 2.153 0.177 0.498 0.667 0.333 N 1.259 7 residues pruned to eliminate duplicates Z: 9 5.116 1.909 0.569 0.261 0.625 0.125 CB 1.269 8 residues pruned to eliminate duplicates Z: 7 6.408 2.168 -0.242 0.595 1.000 0.333 CB 1.453 7 residues pruned to eliminate duplicates Z: 10 9.227 1.776 0.392 0.508 0.889 0.444 N 1.388 12 residues pruned to eliminate duplicates Z: 7 6.337 1.636 0.194 0.589 1.000 0.500 N 1.216 7 residues pruned to eliminate duplicates Z: 8 4.643 2.013 0.168 0.466 0.714 0.571 CB 1.082 8 residues pruned to eliminate duplicates Z: 8 5.529 1.775 0.143 0.348 1.000 0.000 N 1.215 9 residues pruned to eliminate duplicates Z: 9 8.295 1.877 0.495 0.532 0.875 0.250 CB 1.157 10 residues pruned to eliminate duplicates Z: 6 6.204 1.916 0.208 0.332 1.000 0.800 N 1.440 6 residues pruned to eliminate duplicates Z: 9 5.066 2.028 0.050 0.297 0.750 0.500 N 1.406 9 residues pruned to eliminate duplicates Z: 15 13.393 1.957 0.313 0.452 0.929 0.643 CB 1.577 14 residues pruned to eliminate duplicates Z: 6 2.778 1.418 0.628 0.423 0.800 0.200 N 0.729 6 residues pruned to eliminate duplicates Z: 17 9.130 1.764 0.329 0.332 0.875 0.312 CB 1.338 17 residues pruned to eliminate duplicates Z: 16 9.866 1.833 0.328 0.326 0.933 0.467 CB 1.358 16 residues pruned to eliminate duplicates 7 1.985 1.730 0.877 0.644 0.500 0.167 N 0.437 ? Z: 7 10.517 2.047 0.251 0.854 0.833 0.500 CA 1.486 7 residues pruned to eliminate duplicates Z: 9 10.118 1.907 0.597 0.591 0.875 0.500 CA 1.230 18 residues pruned to eliminate duplicates Z: 8 9.532 1.765 0.565 0.826 1.000 0.857 CA 0.984 8 residues pruned to eliminate duplicates Z: 10 11.938 1.883 0.185 0.749 1.000 0.667 CA 1.428 8 residues pruned to eliminate duplicates Z: 8 10.984 1.888 0.331 0.767 1.000 0.714 CA 1.304 8 residues pruned to eliminate duplicates Z: 7 4.906 1.804 -0.044 0.428 0.833 0.500 N 1.500 7 residues pruned to eliminate duplicates Z: 6 9.814 2.038 0.759 0.325 0.800 0.400 N 1.855 7 residues pruned to eliminate duplicates Z: 8 12.110 1.772 0.339 0.787 1.000 1.000 CB 1.499 8 residues pruned to eliminate duplicates Z: 9 16.160 1.808 0.668 0.774 1.000 0.750 O 1.487 9 residues pruned to eliminate duplicates Z: 8 11.236 1.774 0.594 0.813 0.857 0.857 N 1.335 8 residues pruned to eliminate duplicates Z: 9 12.305 1.763 0.155 0.861 1.000 0.750 CA 1.569 9 residues pruned to eliminate duplicates Z: 9 8.278 1.764 0.375 0.593 0.875 0.500 O 1.262 9 residues pruned to eliminate duplicates Z: 8 7.857 1.646 0.441 0.691 0.857 0.714 O 1.227 8 residues pruned to eliminate duplicates Z: 6 6.383 1.555 0.857 0.536 1.000 0.600 O 0.954 6 residues pruned to eliminate duplicates Z: 7 2.910 1.651 0.317 0.481 0.667 0.500 CB 0.835 Z: 6 2.068 1.723 0.301 0.462 1.000 0.400 CB 0.429 6 residues pruned to eliminate duplicates Z: 7 6.103 1.893 0.037 0.481 1.000 0.500 CB 1.294 6 residues pruned to eliminate duplicates Z: 9 7.220 1.904 0.244 0.646 1.000 0.750 CB 0.940 7 residues pruned to eliminate duplicates Z: 6 8.182 1.842 0.119 0.771 1.000 0.800 CA 1.396 6 residues pruned to eliminate duplicates Z: 6 11.481 1.952 0.507 0.660 1.000 0.600 CA 1.505 6 residues pruned to eliminate duplicates Z: 9 4.490 1.730 0.198 0.428 0.875 0.500 CB 0.943 9 residues pruned to eliminate duplicates Z: 7 8.723 1.862 0.449 0.564 0.833 0.667 CB 1.489 7 residues pruned to eliminate duplicates Z: 6 2.438 1.959 0.434 0.272 0.600 0.400 CB 0.838 6 residues pruned to eliminate duplicates Z: 7 8.600 1.877 1.106 0.431 0.667 0.167 CB 1.431 10 residues pruned to eliminate duplicates Z: 8 8.765 1.893 0.666 0.569 0.714 0.571 CB 1.375 8 residues pruned to eliminate duplicates Z: 11 6.126 1.657 0.578 0.499 0.700 0.400 CB 1.060 8 residues pruned to eliminate duplicates Z: 11 8.252 1.650 0.674 0.695 0.800 0.300 CB 0.989 11 residues pruned to eliminate duplicates Z: 10 5.410 1.660 0.218 0.439 0.889 0.556 N 1.069 Z: 10 11.758 1.935 0.275 0.744 0.889 0.778 CB 1.436 Z: 10 12.065 1.934 0.395 0.786 0.889 0.889 CB 1.304 10 residues pruned to eliminate duplicates Z: 11 13.918 1.861 0.458 0.751 1.000 0.700 CB 1.297 11 residues pruned to eliminate duplicates Z: 10 17.863 1.980 0.580 0.792 1.000 0.778 CB 1.473 10 residues pruned to eliminate duplicates Z: 10 17.302 1.964 0.771 0.760 1.000 0.778 CB 1.316 10 residues pruned to eliminate duplicates Z: 10 18.440 1.980 0.643 0.788 1.000 0.556 CB 1.468 10 residues pruned to eliminate duplicates Z: 7 18.536 2.150 0.650 0.866 1.000 0.667 CB 1.562 7 residues pruned to eliminate duplicates Z: 6 4.486 1.933 -0.098 0.548 0.800 0.400 O 1.372 Z: 8 7.458 1.886 0.529 0.496 0.857 0.571 CB 1.146 12 residues pruned to eliminate duplicates Z: 9 7.139 1.763 0.257 0.529 0.875 0.250 CB 1.265 9 residues pruned to eliminate duplicates Z: 6 5.066 1.670 0.498 0.508 0.800 0.600 CB 1.123 6 residues pruned to eliminate duplicates 6 1.816 1.360 0.706 0.598 0.800 0.400 CB 0.399 ? Z: 7 9.944 1.919 0.349 0.644 1.000 0.667 CB 1.371 7 residues pruned to eliminate duplicates 8 1.684 1.582 0.236 0.200 0.429 0.143 N 1.085 ? 6 0.814 1.185 0.381 0.130 0.600 0.400 O 0.589 ? Z: 7 2.013 1.274 0.912 0.083 0.833 0.167 O 0.694 Z: 7 5.166 1.965 0.621 0.325 0.833 0.333 CB 0.964 7 residues pruned to eliminate duplicates Z: 12 5.121 2.095 0.212 0.131 0.636 0.273 CB 1.514 11 residues pruned to eliminate duplicates Z: 10 11.424 1.830 0.889 0.628 0.889 0.333 N 1.099 6 residues pruned to eliminate duplicates Z: 10 7.611 1.722 0.321 0.681 0.889 0.444 N 1.063 10 residues pruned to eliminate duplicates Z: 12 7.512 2.058 0.352 0.426 0.818 0.545 N 1.074 22 residues pruned to eliminate duplicates Z: 12 6.677 1.716 0.380 0.556 0.909 0.545 N 0.885 12 residues pruned to eliminate duplicates Z: 7 6.064 1.924 0.442 0.694 0.833 0.333 N 0.897 7 residues pruned to eliminate duplicates Z: 9 3.637 2.088 0.212 0.322 0.500 0.375 N 1.237 9 residues pruned to eliminate duplicates Z: 9 4.665 2.103 0.179 0.464 0.750 0.500 N 0.920 9 residues pruned to eliminate duplicates Z: 9 6.716 1.760 0.352 0.485 0.875 0.375 CB 1.158 Z: 9 6.554 1.462 0.607 0.568 1.000 0.625 CB 0.923 9 residues pruned to eliminate duplicates Z: 8 5.282 1.736 0.518 0.513 0.857 0.429 CB 0.873 8 residues pruned to eliminate duplicates Z: 6 4.877 1.931 0.417 0.228 1.000 0.400 CB 1.095 6 residues pruned to eliminate duplicates Z: 11 6.749 1.637 0.492 0.441 0.900 0.300 N 1.032 11 residues pruned to eliminate duplicates Z: 9 5.480 1.765 0.416 0.469 0.750 0.125 CB 1.067 9 residues pruned to eliminate duplicates Z: 9 4.331 1.855 0.386 0.374 0.625 0.250 CB 1.090 9 residues pruned to eliminate duplicates Z: 10 6.479 1.760 0.279 0.446 0.889 0.222 CB 1.140 16 residues pruned to eliminate duplicates Z: 7 2.821 1.903 0.226 0.354 0.500 0.167 N 1.157 Z: 7 3.680 1.687 0.514 0.575 0.667 0.333 N 0.820 7 residues pruned to eliminate duplicates Z: 8 7.977 1.744 0.197 0.681 1.000 0.571 N 1.223 7 residues pruned to eliminate duplicates Z: 6 7.301 2.000 0.104 0.652 1.000 0.000 N 1.284 6 residues pruned to eliminate duplicates Z: 6 2.975 1.627 0.234 0.457 0.800 0.200 N 0.865 6 residues pruned to eliminate duplicates Z: 6 7.012 1.974 0.705 0.126 1.000 0.400 CB 1.489 5 residues pruned to eliminate duplicates Z: 9 7.182 1.617 0.118 0.833 1.000 0.750 CB 1.054 Z: 6 4.532 1.709 -0.120 0.744 0.800 0.600 CB 1.354 13 residues pruned to eliminate duplicates Z: 9 4.556 1.565 0.514 0.575 0.875 0.250 CB 0.722 Z: 6 2.436 1.521 0.599 0.487 0.800 0.200 CB 0.567 6 residues pruned to eliminate duplicates Z: 9 6.594 1.731 0.283 0.557 0.750 0.500 O 1.324 6 residues pruned to eliminate duplicates Z: 6 4.809 1.649 0.320 0.821 1.000 0.800 N 0.748 8 residues pruned to eliminate duplicates Z: 6 5.403 1.664 0.344 0.790 1.000 0.800 N 0.837 6 residues pruned to eliminate duplicates Z: 6 6.134 1.748 0.529 0.778 1.000 0.600 N 0.803 6 residues pruned to eliminate duplicates 311 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 6 E: 6 F: 6 G: 6 H: 7 I: 6 J: 6 K: 9 L: 11 M: 6 N: 8 O: 9 P: 10 Q: 10 R: 8 S: 6 T: 9 U: 11 V: 9 W: 8 X: 10 Y: 13 Z: 9 Z: 9 Z: 7 Z: 10 Z: 11 Z: 6 Z: 10 Z: 9 Z: 13 Z: 9 Z: 9 Z: 7 CC for partial structure against native data = 8.29 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.498, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.579, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6565 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1045 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.654 2.047 -0.401 0.429 1.000 0.600 CB 1.041 B: 11 26.885 2.397 0.293 0.896 1.000 0.900 CB 1.965 C: 6 7.901 1.883 0.552 0.710 0.800 0.600 CB 1.249 D: 13 19.522 2.112 0.436 0.832 0.917 0.750 O 1.522 13 residues pruned to eliminate duplicates E: 7 6.974 2.011 0.163 0.425 0.833 0.667 CB 1.580 F: 6 13.991 1.889 1.159 0.802 1.000 0.600 N 1.179 G: 7 4.244 1.917 -0.109 0.807 0.833 0.667 CB 0.931 H: 6 5.196 1.727 0.875 0.459 0.800 0.400 CB 0.935 I: 7 3.621 1.673 0.100 0.356 1.000 0.333 CB 0.938 J: 8 3.509 1.610 0.324 0.249 0.714 0.286 CB 1.162 K: 12 11.471 2.141 0.062 0.381 1.000 0.545 CB 1.728 L: 12 19.461 2.193 0.104 0.901 1.000 0.636 N 1.730 11 residues pruned to eliminate duplicates M: 8 12.209 1.795 0.169 0.879 1.000 1.000 O 1.594 N: 7 4.488 1.811 0.797 0.254 0.500 0.333 O 1.494 O: 10 9.465 1.915 0.510 0.586 0.889 0.444 CB 1.130 P: 7 4.503 1.671 0.231 0.708 0.833 0.667 CB 0.888 Q: 8 6.299 1.746 0.181 0.556 1.000 0.714 CB 1.093 6 1.323 1.783 0.445 0.298 0.400 0.400 CB 0.719 ? R: 16 7.014 1.895 0.162 0.289 0.800 0.333 CB 1.303 15 residues pruned to eliminate duplicates S: 6 5.339 1.930 -0.121 0.689 0.800 0.800 N 1.480 6 residues pruned to eliminate duplicates T: 7 17.496 2.141 0.637 0.858 1.000 1.000 CB 1.500 7 residues pruned to eliminate duplicates U: 6 4.293 1.792 0.295 0.415 1.000 0.800 CB 0.904 V: 8 11.004 1.999 0.201 0.635 1.000 0.714 CB 1.527 8 residues pruned to eliminate duplicates W: 6 3.982 1.788 -0.006 0.541 0.800 0.600 CB 1.204 X: 6 5.864 1.798 0.288 0.632 0.800 0.800 CB 1.250 Y: 6 3.758 1.684 0.308 0.665 0.800 0.600 O 0.818 Z: 6 6.282 1.957 0.059 0.463 1.000 0.800 N 1.407 Z: 7 7.521 1.867 -0.100 0.818 1.000 0.667 N 1.388 Z: 9 9.647 1.920 0.647 0.715 0.625 0.625 N 1.420 Z: 9 4.112 1.729 0.233 0.221 0.750 0.625 O 1.262 Z: 7 5.665 1.598 0.206 0.568 0.833 0.833 O 1.348 Z: 14 9.452 2.039 0.032 0.258 1.000 0.308 N 1.644 14 residues pruned to eliminate duplicates Z: 8 12.227 2.039 0.155 0.878 1.000 0.857 CB 1.424 8 residues pruned to eliminate duplicates Z: 7 4.708 1.862 0.192 0.440 0.833 0.500 CB 1.105 Z: 6 8.043 1.653 0.786 0.662 0.800 0.200 O 1.311 Z: 8 4.362 1.664 0.595 0.229 0.714 0.286 CB 1.193 Z: 7 17.324 2.136 0.748 0.838 1.000 0.833 CB 1.415 Z: 6 6.258 1.928 0.123 0.619 0.800 0.600 CB 1.445 Z: 8 8.535 1.980 0.100 0.591 0.857 0.571 CB 1.583 Z: 6 3.799 1.895 0.448 0.310 0.600 0.400 CB 1.274 Z: 8 6.287 1.621 0.736 0.416 0.714 0.286 CB 1.290 Z: 11 5.771 1.644 0.426 0.444 0.800 0.500 N 1.031 Z: 6 6.773 1.810 0.699 0.767 0.800 0.600 N 0.972 Z: 6 8.356 1.858 0.461 0.660 1.000 0.600 CB 1.187 Z: 6 8.189 2.109 0.061 0.854 1.000 1.000 CB 1.209 Z: 7 4.513 1.343 0.173 0.838 1.000 0.667 C 0.873 Z: 9 11.577 1.631 0.732 0.846 0.875 0.750 CB 1.230 8 residues pruned to eliminate duplicates 8 1.969 1.586 0.295 0.315 0.571 0.286 CB 0.778 ? 6 0.467 1.411 0.568 0.476 0.600 0.400 CB 0.161 ? Z: 6 3.203 1.565 0.295 0.513 0.600 0.200 CA 1.163 Z: 12 8.588 1.796 0.103 0.691 0.818 0.364 N 1.341 7 residues pruned to eliminate duplicates 6 1.771 1.586 -0.018 0.299 0.600 0.400 CB 1.061 ? 6 1.244 1.346 0.226 0.362 0.600 0.400 CB 0.652 ? Z: 10 5.030 1.672 0.279 0.593 0.778 0.444 CB 0.922 Z: 6 2.008 1.299 0.647 0.322 0.800 0.400 CB 0.639 Z: 6 2.233 1.209 0.196 0.679 1.000 0.800 CB 0.586 Z: 7 9.706 1.783 0.516 0.782 0.833 0.667 CA 1.373 Z: 9 2.814 1.694 0.016 0.260 0.750 0.625 CB 1.014 Z: 9 6.029 1.794 0.166 0.513 0.875 0.500 CB 1.149 Z: 7 3.671 1.607 0.436 0.301 0.667 0.500 O 1.217 Z: 8 2.901 1.461 0.434 0.204 0.714 0.429 O 1.041 Z: 6 2.677 1.694 0.742 0.426 0.600 0.400 CB 0.730 Z: 6 3.097 1.336 0.311 0.737 0.800 0.800 CB 0.799 Z: 8 4.879 1.648 0.497 0.495 0.714 0.286 CB 1.052 6 residues pruned to eliminate duplicates Z: 6 3.647 1.765 0.291 0.484 0.600 0.600 CB 1.213 Z: 7 6.829 1.488 0.701 0.636 0.833 0.500 O 1.164 Z: 17 11.348 1.845 0.348 0.403 1.000 0.438 CB 1.264 13 residues pruned to eliminate duplicates Z: 13 8.707 2.007 0.235 0.325 0.833 0.417 CB 1.474 13 residues pruned to eliminate duplicates Z: 6 6.908 1.476 1.496 0.640 1.000 0.600 N 0.736 Z: 7 3.499 1.512 0.054 0.728 0.833 0.333 CB 0.876 Z: 6 6.720 1.912 0.275 0.673 1.000 0.400 CB 1.051 5 residues pruned to eliminate duplicates Z: 8 2.922 1.517 0.469 0.388 0.714 0.571 CB 0.781 Z: 8 4.941 1.613 0.430 0.212 0.857 0.286 N 1.327 Z: 9 10.506 1.857 0.303 0.666 1.000 0.625 CB 1.317 10 residues pruned to eliminate duplicates Z: 8 2.485 1.802 0.289 0.196 0.714 0.286 CB 0.814 Z: 8 5.854 1.579 0.378 0.599 0.857 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 9 3.100 1.476 0.715 0.230 0.750 0.375 CB 0.790 Z: 6 5.234 1.842 0.208 0.411 0.800 0.400 O 1.443 Z: 6 4.699 1.812 0.781 0.428 0.600 0.600 CB 1.170 Z: 7 8.258 2.114 0.025 0.644 1.000 0.667 CB 1.359 Z: 9 3.776 1.452 0.474 0.360 0.875 0.500 N 0.829 Z: 9 6.836 1.587 0.898 0.342 0.875 0.250 C 1.089 Z: 7 5.718 1.799 0.446 0.676 0.833 0.500 CB 0.916 Z: 12 2.781 1.369 0.237 0.217 0.818 0.364 N 0.844 Z: 6 3.102 1.359 0.186 0.480 0.800 0.400 N 1.098 Z: 8 5.910 1.703 -0.005 0.575 1.000 0.429 CB 1.227 Z: 8 3.449 1.666 0.444 0.306 0.714 0.429 CB 0.941 Z: 7 9.388 1.882 0.271 0.764 1.000 0.667 N 1.267 5 residues pruned to eliminate duplicates Z: 8 11.675 1.925 0.564 0.766 1.000 0.857 CB 1.158 Z: 8 4.558 1.898 0.422 0.360 0.714 0.429 CB 1.039 Z: 9 10.170 1.980 0.572 0.623 1.000 0.750 CB 1.029 5 residues pruned to eliminate duplicates Z: 6 9.520 2.026 0.380 0.767 1.000 0.800 CB 1.202 5 residues pruned to eliminate duplicates Z: 10 8.055 1.846 0.331 0.454 0.778 0.444 CB 1.472 9 residues pruned to eliminate duplicates Z: 7 2.864 1.645 0.381 0.296 0.667 0.167 N 0.970 Z: 6 4.315 1.574 0.124 0.628 0.800 0.800 CB 1.209 Z: 7 3.658 1.358 0.954 0.267 0.833 0.333 N 0.881 Z: 8 2.130 1.418 0.222 0.367 0.714 0.429 CB 0.750 Z: 6 2.958 1.320 0.059 0.574 1.000 0.800 O 0.881 6 0.922 2.034 -0.018 0.299 0.800 0.800 CB 0.323 ? Z: 10 7.416 1.774 0.342 0.353 1.000 0.333 CB 1.218 10 residues pruned to eliminate duplicates Z: 6 8.859 1.975 0.044 0.837 1.000 0.800 CB 1.437 Z: 6 3.204 1.351 0.479 0.280 1.000 1.000 CB 0.919 Z: 6 2.521 1.439 -0.035 0.322 1.000 0.600 CB 0.988 Z: 7 2.579 1.685 -0.076 0.633 0.833 0.667 CB 0.716 Z: 9 2.933 1.260 0.528 0.263 0.750 0.375 O 0.941 Z: 9 2.227 1.430 0.423 0.295 0.625 0.250 CB 0.779 Z: 11 3.781 1.730 0.059 0.285 0.800 0.300 CB 1.040 11 residues pruned to eliminate duplicates Z: 7 2.734 1.416 0.270 0.398 0.833 0.667 CB 0.829 Z: 9 5.365 1.762 0.269 0.472 0.750 0.625 CB 1.164 Z: 7 2.287 1.320 0.677 0.341 1.000 0.333 CB 0.502 7 1.732 1.559 0.291 0.111 0.667 0.167 CB 0.862 ? Z: 6 2.648 1.526 0.292 0.537 0.800 0.400 CB 0.724 Z: 7 9.866 1.872 0.535 0.735 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 3.265 1.313 0.283 0.462 1.000 0.600 CB 0.901 Z: 7 3.251 1.628 0.144 0.293 1.000 0.667 CB 0.899 6 1.795 1.337 0.187 0.491 0.800 0.600 CB 0.638 ? Z: 6 2.637 1.699 0.144 0.389 0.600 0.600 CB 1.138 Z: 7 4.948 1.606 0.832 0.486 1.000 0.667 CB 0.696 Z: 10 8.938 1.674 0.258 0.700 1.000 0.778 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 5.153 1.412 0.455 0.562 1.000 0.500 CA 0.964 Z: 10 2.205 1.319 0.174 0.246 0.778 0.444 CB 0.818 Z: 14 6.804 1.875 0.279 0.236 0.769 0.462 CB 1.391 14 residues pruned to eliminate duplicates Z: 6 2.717 1.118 0.994 0.727 0.800 0.600 CB 0.555 Z: 8 3.172 1.375 0.275 0.408 0.714 0.571 CB 1.055 Z: 6 3.223 1.382 0.302 0.483 0.800 0.400 CB 1.019 Z: 13 8.175 1.493 0.570 0.390 0.917 0.417 C 1.234 Z: 9 5.609 1.633 0.124 0.458 0.875 0.625 N 1.289 9 residues pruned to eliminate duplicates Z: 12 2.153 1.663 0.772 0.206 0.455 0.182 CB 0.687 6 1.823 1.326 0.102 0.404 1.000 0.600 CB 0.618 ? Z: 9 2.459 1.388 0.105 0.305 0.750 0.625 CB 0.939 Z: 7 2.294 1.358 0.992 0.224 0.500 0.500 C 0.956 Z: 7 3.232 1.545 0.248 0.417 0.833 0.500 CB 0.896 Z: 8 3.044 1.606 0.210 0.249 0.857 0.286 CB 0.922 Z: 7 2.316 1.338 0.702 0.256 0.667 0.500 CB 0.824 Z: 6 4.892 1.688 0.538 0.433 0.800 0.400 CB 1.129 Z: 6 5.663 1.581 0.479 0.634 1.000 0.600 N 0.955 Z: 10 3.865 1.659 0.286 0.467 0.778 0.333 CB 0.803 10 residues pruned to eliminate duplicates Z: 9 4.237 1.516 0.825 0.477 0.750 0.625 CB 0.739 Z: 6 4.266 1.548 0.116 0.458 1.000 0.600 CB 1.152 Z: 6 2.451 1.208 0.690 0.586 1.000 0.800 N 0.494 Z: 6 3.748 1.349 0.441 0.582 1.000 1.000 CB 0.797 Z: 10 2.784 1.328 0.380 0.406 0.667 0.556 N 0.839 Z: 8 5.077 1.498 0.496 0.304 0.857 0.429 CB 1.243 Z: 6 3.363 1.384 0.048 0.493 1.000 0.600 N 1.044 Z: 7 3.680 1.488 0.331 0.352 0.833 0.333 CB 1.068 Z: 6 2.264 1.137 0.432 0.405 0.800 0.600 CA 0.858 Z: 7 6.279 1.637 0.666 0.467 0.833 0.667 O 1.166 7 residues pruned to eliminate duplicates 8 1.051 1.426 0.354 0.071 0.429 0.143 CB 0.840 ? Z: 6 2.089 1.131 0.487 0.730 0.800 0.600 N 0.564 Z: 6 3.221 1.483 0.321 0.300 0.800 0.400 CB 1.149 Z: 10 6.197 1.441 0.857 0.317 0.778 0.333 C 1.215 Z: 6 2.393 1.301 0.237 0.308 0.800 0.600 C 1.029 Z: 7 2.458 1.448 0.420 0.246 0.500 0.333 CA 1.308 Z: 6 4.359 1.522 1.189 0.441 0.600 0.400 CA 1.036 Z: 6 2.131 1.437 0.508 0.287 0.600 0.600 CB 0.931 Z: 6 2.645 1.540 0.037 0.301 0.800 0.600 CB 1.155 Using tripeptides from previous cycle as seeds Z: 8 8.874 1.821 0.442 0.530 0.857 0.143 N 1.446 6 residues pruned to eliminate duplicates Z: 6 5.867 1.951 -0.015 0.719 0.800 0.600 N 1.400 6 residues pruned to eliminate duplicates Z: 8 6.913 1.697 0.463 0.359 1.000 0.429 CB 1.226 4 residues pruned to eliminate duplicates Z: 10 9.689 1.557 0.669 0.573 1.000 0.778 O 1.158 8 residues pruned to eliminate duplicates Z: 8 7.663 1.763 0.149 0.653 1.000 0.714 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 9.115 1.838 0.571 0.533 1.000 0.375 N 1.080 9 residues pruned to eliminate duplicates Z: 11 8.389 1.520 0.802 0.556 1.000 0.500 N 0.917 11 residues pruned to eliminate duplicates Z: 8 9.801 1.858 0.501 0.492 1.000 0.429 N 1.339 8 residues pruned to eliminate duplicates Z: 7 6.079 1.839 0.557 0.502 0.667 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 2.595 1.362 0.543 0.288 1.000 0.600 N 0.701 Z: 6 4.266 1.427 0.416 0.436 1.000 0.800 CA 1.009 Z: 6 2.108 1.494 0.546 0.323 0.600 0.400 CB 0.827 4 residues pruned to eliminate duplicates Z: 6 2.188 1.484 0.390 0.199 1.000 0.400 CB 0.678 6 residues pruned to eliminate duplicates Z: 6 3.477 1.644 0.639 0.274 0.800 0.400 CB 0.932 Z: 6 3.189 1.302 0.652 0.401 1.000 0.600 CB 0.736 6 residues pruned to eliminate duplicates Z: 6 7.234 1.825 0.360 0.648 0.800 0.400 O 1.420 5 residues pruned to eliminate duplicates Z: 6 2.814 1.342 0.274 0.479 0.800 0.800 O 0.941 6 residues pruned to eliminate duplicates Z: 7 2.084 1.910 0.533 0.344 0.333 0.000 N 1.032 Z: 8 5.796 1.472 0.575 0.576 0.857 0.429 CA 1.024 Z: 6 6.537 1.241 0.815 0.793 1.000 0.600 N 1.004 7 residues pruned to eliminate duplicates Z: 6 4.966 1.271 0.882 0.851 0.800 0.600 N 0.859 6 residues pruned to eliminate duplicates Z: 7 3.662 1.685 0.374 0.330 0.667 0.333 O 1.168 6 residues pruned to eliminate duplicates Z: 7 5.110 1.752 0.151 0.375 0.833 0.500 O 1.417 7 residues pruned to eliminate duplicates Z: 6 3.079 1.558 0.437 0.522 0.800 0.600 N 0.752 6 residues pruned to eliminate duplicates Z: 6 3.211 1.757 0.171 0.682 0.600 0.200 N 0.984 5 residues pruned to eliminate duplicates Z: 6 6.793 1.446 0.581 0.681 1.000 0.400 CA 1.125 Z: 7 4.058 1.914 0.366 0.322 0.833 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 6 9.419 2.024 0.596 0.432 1.000 0.400 CB 1.398 7 residues pruned to eliminate duplicates Z: 7 2.836 1.528 0.643 0.352 0.667 0.500 CB 0.812 7 residues pruned to eliminate duplicates Z: 10 11.795 1.994 0.268 0.700 0.889 0.778 O 1.458 8 residues pruned to eliminate duplicates Z: 6 6.142 1.686 0.203 0.435 1.000 0.800 O 1.448 6 residues pruned to eliminate duplicates Z: 9 11.500 1.980 0.272 0.683 1.000 0.750 CB 1.366 9 residues pruned to eliminate duplicates Z: 9 10.708 2.007 0.296 0.636 0.875 0.750 CB 1.464 10 residues pruned to eliminate duplicates Z: 6 2.776 1.425 0.376 0.623 0.600 0.200 CB 0.940 Z: 10 11.602 1.606 0.623 0.807 0.889 0.667 CB 1.277 10 residues pruned to eliminate duplicates Z: 7 6.505 1.576 0.438 0.735 0.833 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 7 4.769 1.481 0.726 0.513 0.667 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 8.650 1.780 0.317 0.766 1.000 0.500 N 1.190 Z: 6 5.994 1.668 0.175 0.407 1.000 0.600 CB 1.508 6 residues pruned to eliminate duplicates Z: 6 5.421 1.711 0.103 0.448 1.000 0.600 CA 1.355 6 residues pruned to eliminate duplicates Z: 8 6.867 1.634 0.381 0.462 1.000 0.714 CB 1.195 8 residues pruned to eliminate duplicates Z: 12 21.812 2.304 0.181 0.900 1.000 0.909 CB 1.726 12 residues pruned to eliminate duplicates Z: 10 11.018 2.020 0.170 0.545 1.000 0.556 N 1.487 10 residues pruned to eliminate duplicates Z: 8 10.232 2.018 0.289 0.578 1.000 0.571 N 1.379 8 residues pruned to eliminate duplicates Z: 10 14.595 2.333 0.491 0.642 0.778 0.444 N 1.575 10 residues pruned to eliminate duplicates Z: 11 12.635 2.091 0.260 0.592 0.900 0.600 CB 1.543 11 residues pruned to eliminate duplicates Z: 14 18.550 2.132 0.375 0.806 0.846 0.692 N 1.588 11 residues pruned to eliminate duplicates Z: 13 21.586 2.170 0.355 0.863 1.000 0.833 CB 1.554 13 residues pruned to eliminate duplicates Z: 14 16.886 2.042 0.275 0.841 0.923 0.692 CB 1.453 14 residues pruned to eliminate duplicates Z: 12 23.447 2.218 0.393 0.877 1.000 0.818 CB 1.662 12 residues pruned to eliminate duplicates Z: 7 6.708 1.868 0.190 0.494 0.833 0.167 N 1.488 Z: 6 6.036 2.009 0.249 0.655 0.800 0.600 N 1.164 6 residues pruned to eliminate duplicates Z: 6 6.533 2.048 -0.156 0.490 1.000 0.600 N 1.708 6 residues pruned to eliminate duplicates Z: 7 3.907 1.643 -0.044 0.542 0.833 0.333 O 1.169 13 residues pruned to eliminate duplicates Z: 6 14.331 2.362 0.321 0.751 1.000 0.800 CB 1.642 14 residues pruned to eliminate duplicates Z: 8 11.751 2.201 0.057 0.789 1.000 0.857 CB 1.481 6 residues pruned to eliminate duplicates Z: 6 13.707 2.344 0.489 0.611 1.000 0.800 CB 1.580 8 residues pruned to eliminate duplicates Z: 7 7.871 2.277 -0.132 0.678 1.000 0.667 CB 1.380 5 residues pruned to eliminate duplicates Z: 8 8.723 2.206 0.181 0.590 1.000 0.571 CB 1.161 8 residues pruned to eliminate duplicates Z: 8 10.135 2.187 0.286 0.744 1.000 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 6 3.837 1.991 0.155 0.292 0.800 0.200 CB 1.178 Z: 8 7.862 1.847 0.074 0.645 1.000 0.714 CB 1.309 6 residues pruned to eliminate duplicates Z: 9 5.765 1.660 0.201 0.573 0.875 0.750 CB 1.089 9 residues pruned to eliminate duplicates Z: 9 6.910 2.042 -0.087 0.569 1.000 0.500 CB 1.226 8 residues pruned to eliminate duplicates Z: 6 7.263 1.845 0.169 0.636 0.800 0.000 CB 1.656 6 residues pruned to eliminate duplicates Z: 6 7.793 1.896 0.288 0.591 1.000 0.600 CB 1.308 6 residues pruned to eliminate duplicates 6 1.736 1.762 0.766 0.249 0.400 0.200 N 0.834 ? Z: 15 12.974 2.005 0.220 0.455 0.929 0.500 N 1.600 14 residues pruned to eliminate duplicates Z: 8 4.845 1.774 -0.151 0.566 1.000 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 12 9.794 2.127 0.022 0.363 1.000 0.545 CB 1.576 12 residues pruned to eliminate duplicates Z: 16 10.068 1.916 0.420 0.371 0.733 0.467 CB 1.496 16 residues pruned to eliminate duplicates Z: 14 13.441 2.026 0.335 0.426 0.846 0.462 CB 1.760 14 residues pruned to eliminate duplicates Z: 15 13.540 2.018 0.228 0.457 1.000 0.571 CB 1.527 14 residues pruned to eliminate duplicates Z: 6 4.678 1.693 -0.098 0.446 1.000 0.800 O 1.448 6 residues pruned to eliminate duplicates Z: 14 11.663 2.086 0.354 0.370 0.846 0.462 N 1.556 14 residues pruned to eliminate duplicates Z: 13 12.304 2.130 0.345 0.351 0.917 0.417 N 1.590 13 residues pruned to eliminate duplicates Z: 16 10.249 1.974 0.287 0.356 0.800 0.467 N 1.520 16 residues pruned to eliminate duplicates Z: 11 9.905 1.874 0.259 0.626 0.800 0.600 CA 1.474 16 residues pruned to eliminate duplicates Z: 9 9.354 1.927 -0.060 0.728 1.000 0.750 CA 1.486 9 residues pruned to eliminate duplicates Z: 9 9.700 2.132 0.164 0.642 0.875 0.750 CA 1.382 9 residues pruned to eliminate duplicates Z: 9 9.823 2.162 0.170 0.607 0.750 0.625 CA 1.654 9 residues pruned to eliminate duplicates Z: 9 12.638 2.161 0.095 0.673 1.000 0.750 CA 1.609 10 residues pruned to eliminate duplicates Z: 7 10.831 2.205 0.134 0.702 0.833 0.500 N 1.765 7 residues pruned to eliminate duplicates Z: 7 6.105 1.884 0.407 0.383 0.833 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 13.962 1.913 0.863 0.583 1.000 0.714 N 1.367 9 residues pruned to eliminate duplicates Z: 7 13.872 1.936 0.579 0.806 1.000 0.833 CB 1.418 7 residues pruned to eliminate duplicates Z: 7 14.693 1.935 0.583 0.829 1.000 0.833 CB 1.473 7 residues pruned to eliminate duplicates Z: 10 7.725 1.751 0.306 0.686 0.778 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 9 13.553 1.777 0.554 0.763 1.000 0.750 CB 1.373 8 residues pruned to eliminate duplicates Z: 8 12.461 1.797 0.541 0.851 1.000 0.714 N 1.259 8 residues pruned to eliminate duplicates Z: 8 12.046 1.786 0.467 0.888 1.000 0.857 N 1.252 8 residues pruned to eliminate duplicates Z: 9 5.146 1.695 0.034 0.517 0.875 0.375 CB 1.167 5 residues pruned to eliminate duplicates Z: 9 9.071 1.945 0.285 0.647 1.000 0.500 CB 1.119 9 residues pruned to eliminate duplicates Z: 7 5.387 1.906 -0.323 0.724 1.000 0.833 CB 1.393 7 residues pruned to eliminate duplicates Z: 8 3.191 1.805 -0.201 0.389 1.000 0.571 CB 0.941 8 residues pruned to eliminate duplicates Z: 7 3.767 1.811 -0.182 0.479 1.000 0.500 CB 1.060 7 residues pruned to eliminate duplicates Z: 11 7.405 1.764 0.242 0.430 0.900 0.600 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 11.132 1.808 0.570 0.705 0.857 0.571 CB 1.435 Z: 8 8.231 1.646 0.499 0.747 0.857 0.286 O 1.180 8 residues pruned to eliminate duplicates Z: 7 10.882 1.891 0.527 0.756 1.000 0.833 CB 1.225 7 residues pruned to eliminate duplicates Z: 7 7.821 1.787 0.865 0.684 0.667 0.667 O 1.214 8 residues pruned to eliminate duplicates Z: 8 10.372 1.653 0.900 0.696 0.857 0.429 CB 1.217 6 residues pruned to eliminate duplicates Z: 7 9.469 1.744 0.936 0.801 0.833 0.500 CB 1.055 7 residues pruned to eliminate duplicates Z: 12 9.634 1.544 0.865 0.652 0.818 0.364 N 1.070 9 residues pruned to eliminate duplicates Z: 6 4.615 1.429 0.602 0.606 1.000 1.000 N 0.815 10 residues pruned to eliminate duplicates Z: 11 14.947 1.944 0.615 0.773 1.000 0.600 CB 1.182 18 residues pruned to eliminate duplicates Z: 8 13.298 2.088 0.371 0.835 1.000 0.857 CB 1.315 8 residues pruned to eliminate duplicates Z: 10 16.675 2.028 0.443 0.791 1.000 0.667 CB 1.470 9 residues pruned to eliminate duplicates Z: 10 17.056 2.042 0.708 0.785 1.000 0.667 CB 1.269 11 residues pruned to eliminate duplicates Z: 10 16.228 2.072 0.516 0.728 1.000 0.556 CB 1.402 10 residues pruned to eliminate duplicates Z: 10 17.386 2.106 0.550 0.755 1.000 0.556 CB 1.415 10 residues pruned to eliminate duplicates Z: 10 13.172 2.037 0.523 0.689 0.889 0.889 CB 1.339 10 residues pruned to eliminate duplicates Z: 10 12.800 2.087 0.582 0.778 0.889 0.778 CB 1.137 10 residues pruned to eliminate duplicates Z: 7 4.317 1.953 -0.001 0.618 0.833 0.500 CB 0.969 Z: 8 7.153 1.783 0.165 0.660 0.857 0.429 CB 1.309 7 residues pruned to eliminate duplicates Z: 6 6.309 2.013 0.757 0.486 0.800 0.400 CB 1.012 7 residues pruned to eliminate duplicates Z: 8 9.058 2.040 0.550 0.646 1.000 0.429 CB 0.946 6 residues pruned to eliminate duplicates Z: 8 6.417 2.041 0.244 0.615 0.857 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 9 10.357 2.063 0.344 0.603 1.000 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 8 3.950 1.819 -0.114 0.636 0.857 0.571 CB 0.952 8 residues pruned to eliminate duplicates Z: 9 5.358 2.148 0.305 0.292 0.875 0.500 CB 0.975 Z: 11 9.501 1.791 0.191 0.711 0.900 0.400 N 1.292 25 residues pruned to eliminate duplicates Z: 12 12.341 1.722 0.620 0.796 1.000 0.636 N 1.029 11 residues pruned to eliminate duplicates Z: 11 16.648 1.926 0.761 0.714 1.000 0.600 CB 1.278 14 residues pruned to eliminate duplicates Z: 12 9.013 1.694 0.773 0.690 0.818 0.364 N 0.929 12 residues pruned to eliminate duplicates Z: 12 14.166 2.123 0.299 0.554 1.000 0.091 N 1.470 10 residues pruned to eliminate duplicates Z: 7 8.316 2.055 0.306 0.790 0.833 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 10 7.200 1.716 0.592 0.379 0.778 0.556 N 1.285 Z: 6 6.438 1.525 0.639 0.671 1.000 0.800 CB 0.984 6 residues pruned to eliminate duplicates Z: 8 7.844 1.528 0.705 0.696 0.857 0.571 CB 1.110 8 residues pruned to eliminate duplicates Z: 9 9.670 1.852 0.588 0.357 0.875 0.625 CA 1.550 9 residues pruned to eliminate duplicates Z: 7 4.058 1.744 0.417 0.337 0.833 0.667 CB 0.961 7 residues pruned to eliminate duplicates Z: 6 8.757 1.859 0.556 0.650 1.000 0.600 N 1.178 6 residues pruned to eliminate duplicates Z: 6 8.606 2.022 0.356 0.612 1.000 0.600 CB 1.262 6 residues pruned to eliminate duplicates Z: 7 10.063 2.003 0.019 0.799 1.000 1.000 O 1.549 9 residues pruned to eliminate duplicates Z: 8 7.390 1.781 -0.077 0.864 1.000 0.857 CB 1.245 7 residues pruned to eliminate duplicates Z: 10 12.242 1.914 0.279 0.712 0.889 0.667 N 1.548 8 residues pruned to eliminate duplicates Z: 6 6.223 1.923 0.031 0.764 0.800 0.800 CB 1.388 6 residues pruned to eliminate duplicates Z: 7 9.645 2.146 -0.177 0.813 1.000 0.833 CB 1.699 7 residues pruned to eliminate duplicates Z: 7 7.650 2.001 0.344 0.788 0.667 0.333 CB 1.353 Z: 6 11.744 1.986 0.314 0.809 1.000 1.000 N 1.537 Z: 7 11.354 1.891 0.282 0.756 1.000 0.667 N 1.522 6 residues pruned to eliminate duplicates Z: 6 8.279 1.890 0.180 0.753 1.000 0.600 O 1.325 6 residues pruned to eliminate duplicates Z: 6 8.632 1.724 0.587 0.699 1.000 0.600 O 1.176 6 residues pruned to eliminate duplicates Z: 6 2.019 1.831 0.321 0.427 0.400 0.400 N 1.007 296 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 8 D: 7 E: 8 F: 6 G: 7 H: 8 I: 12 J: 9 K: 6 L: 8 M: 7 N: 8 O: 6 P: 10 Q: 12 R: 9 S: 15 T: 9 U: 19 V: 9 W: 9 X: 14 Y: 14 Z: 11 Z: 9 Z: 13 Z: 10 Z: 11 Z: 7 CC for partial structure against native data = 7.67 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.503, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6506 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1052 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.943 1.639 -0.169 0.812 1.000 0.800 CB 0.986 B: 7 3.904 1.777 0.040 0.313 0.833 0.500 O 1.273 C: 8 3.187 1.939 0.732 0.211 0.429 0.286 N 1.177 D: 9 2.769 1.926 -0.014 0.257 0.750 0.250 CB 0.908 E: 12 18.359 2.188 0.152 0.903 0.909 0.818 CB 1.721 F: 13 11.058 2.215 0.007 0.365 1.000 0.500 CB 1.654 15 residues pruned to eliminate duplicates G: 10 13.419 1.999 0.486 0.839 0.889 0.889 CB 1.265 H: 10 12.336 1.743 0.311 0.796 1.000 0.889 C 1.389 I: 9 15.454 1.954 0.827 0.725 0.875 0.875 CB 1.428 19 residues pruned to eliminate duplicates J: 12 24.613 2.120 0.609 0.882 1.000 0.818 CB 1.574 12 residues pruned to eliminate duplicates K: 6 6.621 1.810 0.179 0.494 1.000 0.800 CB 1.396 L: 9 5.088 1.794 0.736 0.258 0.500 0.375 N 1.524 M: 6 4.743 2.209 -0.020 0.783 0.600 0.600 CB 1.273 N: 6 4.534 1.815 1.066 0.295 0.800 0.400 CB 0.850 O: 6 7.193 1.733 0.640 0.632 0.800 0.600 CB 1.249 P: 7 8.775 1.670 0.471 0.708 0.833 0.667 CA 1.450 Q: 10 14.092 1.878 0.552 0.785 1.000 0.778 CB 1.254 8 residues pruned to eliminate duplicates R: 7 7.698 2.029 0.505 0.762 0.667 0.667 CB 1.223 S: 11 17.113 1.995 0.487 0.825 0.900 0.700 CB 1.530 11 residues pruned to eliminate duplicates T: 8 7.259 1.773 0.204 0.623 0.857 0.571 N 1.335 U: 8 19.126 2.208 0.512 0.682 1.000 0.714 CB 1.833 6 1.612 1.552 0.404 0.295 0.600 0.400 N 0.694 ? V: 9 2.554 1.623 0.338 0.245 0.500 0.250 CB 1.117 W: 13 21.507 2.083 0.355 0.893 1.000 0.833 CB 1.579 13 residues pruned to eliminate duplicates X: 7 10.166 1.968 0.525 0.736 0.833 0.667 CB 1.342 Y: 9 5.255 1.764 0.449 0.365 0.875 0.500 O 0.960 Z: 11 12.398 1.684 0.645 0.699 1.000 0.700 CB 1.180 Z: 8 3.671 1.677 0.030 0.393 0.857 0.429 O 1.050 Z: 9 6.367 1.892 0.264 0.738 0.875 0.625 CB 0.869 Z: 6 4.030 1.880 0.005 0.439 0.800 0.200 N 1.269 Z: 15 8.148 2.080 0.322 0.333 0.643 0.429 CB 1.479 15 residues pruned to eliminate duplicates Z: 7 4.304 1.581 0.680 0.389 0.833 0.333 N 0.892 Z: 8 7.610 1.888 0.534 0.720 1.000 0.429 CB 0.814 7 residues pruned to eliminate duplicates Z: 6 4.481 2.048 -0.284 0.593 1.000 0.600 CB 1.251 6 residues pruned to eliminate duplicates Z: 6 12.004 1.932 0.415 0.827 1.000 0.800 O 1.480 7 residues pruned to eliminate duplicates Z: 6 3.322 1.640 -0.002 0.298 0.800 0.600 N 1.423 Z: 13 7.782 1.740 0.609 0.334 0.667 0.333 CB 1.443 3 residues pruned to eliminate duplicates Z: 8 6.769 1.394 0.772 0.828 1.000 0.714 N 0.780 8 residues pruned to eliminate duplicates Z: 10 17.368 2.146 0.511 0.810 0.889 0.778 CB 1.533 10 residues pruned to eliminate duplicates Z: 6 5.169 1.625 0.602 0.314 0.800 0.600 N 1.363 Z: 8 3.375 1.448 0.048 0.271 1.000 0.714 CB 1.090 Z: 6 7.928 1.780 0.384 0.667 1.000 0.800 O 1.233 Z: 7 3.161 1.462 0.330 0.635 0.667 0.500 CB 0.876 Z: 10 2.823 1.543 0.544 0.234 0.556 0.444 CB 0.968 Z: 8 22.202 2.103 0.925 0.825 1.000 1.000 CA 1.565 6 1.943 1.516 0.495 0.668 0.600 0.400 CB 0.547 ? Z: 8 6.535 1.939 0.330 0.604 0.714 0.714 CB 1.214 Z: 7 7.320 1.658 0.430 0.521 1.000 0.500 CB 1.235 Z: 6 2.925 1.593 0.591 0.306 0.600 0.400 CB 1.067 Z: 6 10.630 1.901 0.693 0.663 1.000 1.000 N 1.270 Z: 6 3.554 1.592 0.394 0.351 0.800 0.400 O 1.052 Z: 6 5.494 1.389 0.594 0.475 1.000 0.800 CA 1.138 Z: 10 4.173 1.774 0.181 0.373 0.556 0.444 N 1.368 Z: 6 3.677 1.725 1.047 0.565 0.600 0.400 N 0.729 Z: 6 3.507 1.707 0.011 0.568 1.000 0.600 CB 0.851 Z: 8 3.173 1.524 0.576 0.621 0.571 0.429 CB 0.779 Z: 9 6.608 1.573 0.202 0.709 1.000 0.625 CB 1.022 Z: 7 12.587 2.092 1.022 0.609 0.667 0.333 O 1.643 7 residues pruned to eliminate duplicates Z: 8 2.970 1.536 0.301 0.645 1.000 0.571 CB 0.491 Z: 12 20.852 2.228 0.530 0.909 1.000 0.636 CB 1.309 12 residues pruned to eliminate duplicates Z: 7 7.249 1.953 0.160 0.647 0.833 0.833 CB 1.365 Z: 8 2.117 1.718 0.151 0.292 0.714 0.429 CB 0.716 Z: 10 2.855 1.817 0.048 0.282 0.556 0.444 CB 1.151 Z: 8 6.123 1.900 0.015 0.580 1.000 0.857 N 1.111 6 residues pruned to eliminate duplicates Z: 8 6.370 1.741 0.321 0.460 0.857 0.571 CB 1.272 Z: 10 5.281 1.509 0.247 0.702 0.889 0.667 CB 0.876 6 1.699 1.458 0.352 0.298 0.800 0.600 CB 0.603 ? Z: 13 5.751 1.698 0.309 0.432 0.750 0.583 CB 1.068 Z: 6 4.022 1.865 0.276 0.465 0.800 0.600 CB 0.980 Z: 6 9.184 1.646 0.844 0.448 1.000 0.600 CB 1.428 Z: 13 6.128 1.627 0.601 0.305 0.750 0.583 N 1.125 Z: 8 2.784 1.540 0.292 0.431 0.571 0.429 CB 0.993 Z: 6 2.908 1.496 0.364 0.292 0.800 0.400 CB 1.005 Z: 6 3.774 1.489 0.180 0.403 1.000 0.400 O 1.064 Z: 14 8.360 1.984 0.518 0.233 0.769 0.462 CB 1.367 14 residues pruned to eliminate duplicates Z: 8 7.081 1.748 0.545 0.538 1.000 0.857 N 0.954 Z: 7 4.758 1.744 0.538 0.271 0.833 0.667 N 1.128 Z: 7 5.174 1.762 0.248 0.423 0.833 0.667 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 3.699 1.503 1.177 0.298 1.000 0.600 N 0.634 Z: 9 14.186 1.934 0.869 0.754 0.875 0.625 N 1.264 Z: 8 2.393 1.445 0.349 0.757 0.714 0.286 CB 0.516 Z: 14 8.762 2.033 -0.105 0.465 0.923 0.692 CB 1.500 14 residues pruned to eliminate duplicates Z: 7 2.076 1.489 0.332 0.403 0.833 0.333 CB 0.568 Z: 6 2.774 1.795 0.531 0.281 0.600 0.600 CB 0.964 Z: 7 4.250 1.828 0.137 0.304 0.833 0.333 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 3.493 1.500 0.061 0.377 1.000 0.333 CB 1.021 7 residues pruned to eliminate duplicates Z: 6 7.142 1.907 0.984 0.663 1.000 1.000 CB 0.726 6 residues pruned to eliminate duplicates Z: 6 3.562 1.848 0.000 0.612 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 11 5.715 1.678 0.550 0.393 0.600 0.300 N 1.297 Z: 7 3.890 1.495 0.605 0.399 0.833 0.667 CB 0.884 Z: 9 2.361 1.328 0.312 0.400 0.875 0.625 CB 0.609 Z: 6 2.933 1.609 0.489 0.142 0.800 0.200 N 1.066 Z: 8 3.406 1.814 0.357 0.506 0.714 0.429 CB 0.728 Z: 7 11.557 1.655 0.853 0.683 1.000 0.667 CA 1.300 Z: 9 4.430 1.642 0.426 0.725 0.625 0.500 CB 0.874 10 residues pruned to eliminate duplicates Z: 7 4.197 1.799 0.634 0.503 0.833 0.667 CB 0.697 Z: 9 6.046 1.674 0.729 0.419 0.750 0.375 CB 1.072 11 residues pruned to eliminate duplicates Z: 9 6.595 2.004 0.200 0.842 0.875 0.750 CB 0.826 Z: 8 4.197 1.539 0.319 0.323 0.857 0.714 N 1.107 Z: 11 4.204 1.424 0.501 0.225 0.800 0.400 O 1.072 Z: 10 9.955 1.818 0.467 0.756 1.000 0.778 CB 0.991 15 residues pruned to eliminate duplicates Z: 11 8.839 1.567 0.729 0.498 1.000 0.600 N 1.034 7 1.996 1.499 0.132 0.232 0.667 0.333 N 0.984 ? Z: 9 3.563 1.376 0.183 0.289 0.875 0.375 O 1.121 Z: 6 4.011 1.647 0.537 0.465 0.800 0.400 N 0.918 Z: 6 3.994 1.752 -0.147 0.479 1.000 0.400 O 1.221 Z: 16 8.916 1.976 0.086 0.354 0.933 0.533 CB 1.346 12 residues pruned to eliminate duplicates Z: 8 3.245 1.606 0.139 0.345 0.714 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 6 5.092 1.711 0.425 0.588 1.000 0.800 CB 0.858 4 residues pruned to eliminate duplicates Z: 7 6.427 1.630 1.034 0.397 1.000 0.833 CB 0.882 Z: 9 7.541 1.842 0.439 0.630 0.750 0.625 CB 1.187 21 residues pruned to eliminate duplicates 6 0.985 1.629 0.239 0.111 0.600 0.200 CB 0.596 ? Z: 14 6.862 1.811 0.286 0.588 0.692 0.462 N 1.085 14 residues pruned to eliminate duplicates Z: 6 4.909 1.458 0.722 0.413 1.000 0.200 CB 0.958 Z: 6 4.447 1.661 0.329 0.348 0.800 0.400 N 1.327 5 residues pruned to eliminate duplicates Z: 6 2.796 1.586 0.248 0.447 1.000 0.600 CB 0.667 Z: 9 3.939 1.622 0.524 0.295 0.625 0.500 N 1.134 Z: 9 2.600 1.623 0.714 0.218 0.500 0.375 CB 0.921 Z: 6 2.759 1.272 0.243 0.690 0.800 0.600 N 0.820 Z: 14 7.792 2.088 -0.149 0.374 0.923 0.462 CB 1.507 14 residues pruned to eliminate duplicates Z: 6 7.829 2.089 0.039 0.815 1.000 0.600 CB 1.227 Z: 6 2.856 1.562 0.154 0.100 1.000 0.800 CB 1.181 Z: 8 3.413 1.527 0.096 0.435 1.000 0.429 CB 0.824 Z: 6 4.816 1.375 0.952 0.490 0.800 0.400 O 1.013 Z: 7 3.087 1.902 -0.232 0.352 0.833 0.333 N 1.215 7 residues pruned to eliminate duplicates 6 1.816 1.761 0.369 0.100 0.600 0.200 CB 0.936 ? 7 1.613 1.348 0.773 0.083 0.667 0.333 CB 0.708 ? 6 1.765 1.586 0.057 0.296 0.600 0.400 CB 0.986 ? Z: 6 3.998 1.748 0.028 0.468 0.800 0.600 O 1.284 6 1.623 1.120 0.405 0.512 1.000 0.600 CB 0.456 ? Z: 8 2.417 1.635 0.141 0.357 0.571 0.429 CB 1.000 Z: 7 2.657 1.044 0.489 0.392 1.000 0.833 N 0.782 Z: 7 3.274 1.369 0.367 0.401 0.833 0.833 CB 0.952 Z: 14 4.380 1.604 0.353 0.324 0.846 0.385 CB 0.803 Z: 7 5.138 1.703 -0.046 0.786 0.833 0.667 CB 1.205 8 residues pruned to eliminate duplicates 6 1.991 1.303 0.544 0.421 0.600 0.400 CB 0.801 ? Z: 6 3.775 1.718 0.137 0.326 0.800 0.400 CB 1.307 Z: 8 3.257 1.755 0.572 0.213 0.857 0.571 CB 0.730 7 1.920 1.471 0.717 0.417 0.500 0.500 CB 0.676 ? Z: 7 2.349 1.532 0.419 0.243 0.833 0.500 CB 0.713 Z: 6 2.298 1.240 0.233 0.476 0.800 0.400 CB 0.861 6 1.797 1.192 0.074 0.481 0.800 0.600 N 0.800 ? 6 1.418 1.376 0.332 0.306 0.600 0.400 CB 0.715 ? Z: 7 3.272 1.290 0.201 0.516 1.000 0.833 O 0.848 Z: 6 4.651 1.517 0.496 0.564 0.800 0.400 CB 1.077 Z: 7 3.695 1.510 0.623 0.352 0.667 0.667 N 1.083 Z: 9 5.811 1.482 0.583 0.297 0.875 0.375 CB 1.256 6 1.778 1.293 0.427 0.297 0.800 0.400 N 0.676 ? Z: 7 2.618 1.382 0.537 0.366 0.500 0.333 O 1.163 9 1.548 1.139 0.034 0.344 0.625 0.250 O 0.881 ? 6 1.100 1.292 0.134 0.167 0.800 0.200 N 0.630 ? 6 1.387 1.126 0.195 0.245 0.800 0.600 CA 0.773 ? Z: 6 2.500 1.718 -0.231 0.451 0.800 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 7 3.296 1.384 0.437 0.599 1.000 0.333 CB 0.616 Z: 11 5.315 1.519 0.219 0.433 0.900 0.400 CB 1.081 Z: 7 5.223 1.749 0.466 0.494 1.000 0.500 CB 0.837 6 residues pruned to eliminate duplicates Z: 9 4.668 1.570 0.498 0.423 0.750 0.125 CB 1.013 7 0.984 1.138 0.053 0.161 0.667 0.333 CB 0.760 ? 6 1.368 1.212 0.385 0.407 0.600 0.200 N 0.670 ? Z: 11 4.015 1.343 0.413 0.276 0.700 0.500 N 1.232 Z: 6 2.866 1.719 0.129 0.444 0.800 0.600 CB 0.875 6 1.585 1.331 0.696 0.571 0.800 0.800 CB 0.367 ? Z: 6 3.734 1.441 0.383 0.460 0.800 0.600 O 1.091 Z: 7 2.444 1.323 0.393 0.459 0.667 0.500 CB 0.847 Z: 7 2.620 1.249 0.406 0.398 0.667 0.667 CB 1.017 7 1.844 1.398 0.120 0.329 0.667 0.333 CB 0.870 ? Z: 8 5.215 1.632 0.739 0.412 0.714 0.429 CB 1.066 Z: 6 10.017 1.694 0.398 0.833 1.000 1.000 CA 1.420 5 residues pruned to eliminate duplicates Z: 8 3.179 1.248 0.540 0.397 0.714 0.571 O 0.977 Z: 10 4.158 1.350 0.252 0.548 0.889 0.444 CB 0.880 Z: 12 8.119 1.844 0.397 0.338 0.818 0.545 CB 1.386 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.811 1.772 0.483 0.551 0.600 0.400 CB 1.028 Z: 7 4.481 1.386 0.345 0.528 0.833 0.667 O 1.146 Z: 6 3.573 1.661 0.406 0.365 0.800 0.200 CB 0.989 6 residues pruned to eliminate duplicates Z: 7 7.140 1.712 0.303 0.608 1.000 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 4.776 1.739 0.362 0.601 1.000 0.400 CB 0.819 6 residues pruned to eliminate duplicates Z: 6 4.249 1.720 0.292 0.581 1.000 0.600 CB 0.791 6 residues pruned to eliminate duplicates Z: 7 6.908 2.156 0.102 0.590 1.000 0.500 CB 1.089 5 residues pruned to eliminate duplicates Z: 6 3.599 1.467 0.240 0.435 1.000 0.400 CA 0.947 Z: 6 5.050 2.012 -0.047 0.596 0.800 0.200 N 1.344 Z: 6 4.210 1.728 0.086 0.460 0.800 0.000 N 1.306 5 residues pruned to eliminate duplicates Z: 8 10.111 1.898 0.373 0.523 1.000 0.714 CB 1.433 13 residues pruned to eliminate duplicates Z: 10 11.066 1.758 0.383 0.549 1.000 0.222 N 1.447 9 residues pruned to eliminate duplicates Z: 8 8.030 1.758 0.190 0.585 1.000 0.857 CB 1.337 8 residues pruned to eliminate duplicates Z: 8 10.235 1.882 0.419 0.537 1.000 0.286 CB 1.397 8 residues pruned to eliminate duplicates Z: 9 5.118 1.835 0.362 0.360 0.875 0.250 CB 0.961 9 residues pruned to eliminate duplicates Z: 6 3.616 1.749 -0.024 0.509 0.800 0.800 CB 1.174 6 residues pruned to eliminate duplicates Z: 7 5.771 1.948 0.600 0.386 0.667 0.667 CB 1.280 7 residues pruned to eliminate duplicates Z: 7 2.718 1.411 0.479 0.254 0.833 0.333 CB 0.846 7 residues pruned to eliminate duplicates Z: 6 3.143 1.894 0.054 0.324 0.800 0.000 CB 1.068 Z: 6 3.746 1.327 0.309 0.486 1.000 0.800 O 0.979 6 residues pruned to eliminate duplicates Z: 6 3.759 1.575 0.593 0.490 0.600 0.600 CA 1.128 6 residues pruned to eliminate duplicates Z: 9 6.926 1.594 0.607 0.423 0.750 0.625 N 1.381 7 residues pruned to eliminate duplicates Z: 7 6.475 1.461 0.340 0.781 1.000 0.333 CB 1.054 Z: 7 6.115 1.402 0.436 0.772 1.000 0.167 CB 0.975 7 residues pruned to eliminate duplicates Z: 8 9.254 1.598 0.558 0.699 1.000 0.714 N 1.172 13 residues pruned to eliminate duplicates Z: 6 5.424 1.461 0.367 0.746 0.800 0.600 N 1.219 6 residues pruned to eliminate duplicates Z: 8 9.235 1.683 0.720 0.729 0.857 0.857 CB 1.144 Z: 9 8.690 1.447 0.541 0.598 1.000 0.625 O 1.255 15 residues pruned to eliminate duplicates Z: 6 3.872 1.541 0.626 0.704 0.600 0.400 N 0.957 6 residues pruned to eliminate duplicates Z: 7 6.705 1.826 0.212 0.593 0.833 0.333 N 1.357 7 residues pruned to eliminate duplicates 8 1.501 1.500 0.245 0.071 0.714 0.143 CB 0.744 ? Z: 8 3.341 1.754 0.314 0.220 0.714 0.571 CB 1.065 Z: 6 5.715 1.381 1.054 0.655 1.000 0.200 N 0.780 8 residues pruned to eliminate duplicates 6 1.430 1.469 0.560 0.212 0.600 0.600 CB 0.653 ? Z: 7 3.857 1.379 0.745 0.379 1.000 0.667 O 0.744 Z: 12 10.500 1.572 0.446 0.689 0.909 0.636 CB 1.288 8 residues pruned to eliminate duplicates Z: 13 9.949 1.544 0.639 0.625 0.833 0.500 N 1.211 13 residues pruned to eliminate duplicates Z: 10 5.249 1.588 0.269 0.642 0.667 0.556 CB 1.140 10 residues pruned to eliminate duplicates Z: 7 7.460 1.767 0.323 0.793 0.833 0.500 CB 1.208 7 residues pruned to eliminate duplicates Z: 7 7.056 1.809 0.215 0.663 0.833 0.500 N 1.352 7 residues pruned to eliminate duplicates Z: 6 5.640 1.826 0.128 0.639 0.800 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 7 6.517 1.743 0.174 0.751 0.833 0.500 N 1.247 7 residues pruned to eliminate duplicates Z: 9 6.737 1.702 0.222 0.644 0.750 0.625 CB 1.334 9 residues pruned to eliminate duplicates Z: 7 2.896 1.246 0.925 0.281 0.833 0.500 N 0.757 7 residues pruned to eliminate duplicates Z: 8 5.041 1.725 0.198 0.504 1.000 0.714 CB 0.918 Z: 8 4.946 1.525 0.131 0.468 1.000 0.857 N 1.119 8 residues pruned to eliminate duplicates Z: 8 5.856 1.724 -0.035 0.493 1.000 0.857 N 1.340 8 residues pruned to eliminate duplicates Z: 11 24.494 2.234 0.477 0.898 1.000 0.800 CB 1.679 11 residues pruned to eliminate duplicates Z: 20 12.207 1.876 0.225 0.656 0.842 0.579 CB 1.251 20 residues pruned to eliminate duplicates Z: 13 19.427 2.114 0.558 0.730 0.917 0.667 CB 1.510 13 residues pruned to eliminate duplicates Z: 14 16.375 1.998 0.429 0.800 0.923 0.769 CB 1.325 14 residues pruned to eliminate duplicates Z: 12 20.175 2.274 0.252 0.869 0.909 0.727 CB 1.717 12 residues pruned to eliminate duplicates Z: 13 21.161 2.166 0.433 0.865 1.000 0.750 CB 1.442 13 residues pruned to eliminate duplicates Z: 14 13.338 2.023 0.492 0.711 0.692 0.538 CB 1.462 14 residues pruned to eliminate duplicates Z: 12 12.201 1.922 0.411 0.654 0.727 0.545 N 1.616 12 residues pruned to eliminate duplicates Z: 14 17.946 2.044 0.380 0.748 0.923 0.769 CB 1.531 14 residues pruned to eliminate duplicates Z: 16 15.731 1.849 0.567 0.528 0.933 0.467 N 1.461 11 residues pruned to eliminate duplicates Z: 12 20.891 2.101 0.557 0.813 1.000 0.818 N 1.467 16 residues pruned to eliminate duplicates Z: 14 21.066 2.105 0.456 0.789 0.923 0.692 CB 1.602 13 residues pruned to eliminate duplicates Z: 6 2.778 1.463 0.214 0.381 0.800 0.200 CB 0.992 Z: 7 6.454 1.718 0.587 0.446 1.000 0.500 CB 1.022 6 residues pruned to eliminate duplicates Z: 9 9.969 1.644 0.586 0.556 1.000 0.500 CB 1.280 5 residues pruned to eliminate duplicates Z: 6 5.752 1.965 -0.266 0.761 1.000 0.600 CB 1.414 6 residues pruned to eliminate duplicates Z: 8 4.629 2.066 -0.080 0.476 0.571 0.000 CB 1.651 8 residues pruned to eliminate duplicates Z: 14 11.126 2.155 -0.055 0.464 0.923 0.692 CB 1.702 14 residues pruned to eliminate duplicates Z: 17 10.830 1.989 0.161 0.376 0.812 0.438 O 1.648 15 residues pruned to eliminate duplicates Z: 6 4.641 1.731 0.233 0.283 1.000 0.200 N 1.242 6 residues pruned to eliminate duplicates Z: 21 15.616 2.103 0.376 0.317 0.950 0.450 CB 1.556 16 residues pruned to eliminate duplicates Z: 7 8.514 1.901 0.386 0.492 1.000 1.000 CB 1.329 7 residues pruned to eliminate duplicates Z: 21 13.603 2.133 0.298 0.330 0.850 0.500 CB 1.558 21 residues pruned to eliminate duplicates Z: 22 16.292 2.127 0.298 0.371 0.952 0.476 CB 1.553 20 residues pruned to eliminate duplicates Z: 6 6.610 1.894 0.658 0.470 0.600 0.200 O 1.618 6 residues pruned to eliminate duplicates Z: 20 11.561 2.137 0.186 0.201 1.000 0.368 CB 1.494 20 residues pruned to eliminate duplicates Z: 6 3.583 1.942 0.339 0.211 0.600 0.400 CB 1.444 6 residues pruned to eliminate duplicates Z: 10 3.696 2.065 0.352 0.221 0.778 0.111 CB 0.787 18 residues pruned to eliminate duplicates Z: 7 12.009 2.522 -0.128 0.722 1.000 0.833 CA 1.824 Z: 8 9.783 2.329 0.037 0.615 0.857 0.714 CA 1.603 8 residues pruned to eliminate duplicates Z: 10 12.508 2.210 -0.020 0.656 1.000 0.778 CB 1.666 7 residues pruned to eliminate duplicates Z: 10 12.921 2.319 0.306 0.627 0.778 0.667 CB 1.623 10 residues pruned to eliminate duplicates Z: 6 11.300 2.529 -0.002 0.592 1.000 0.400 CB 1.833 6 residues pruned to eliminate duplicates Z: 7 10.174 1.905 0.704 0.651 0.833 0.500 CB 1.334 7 residues pruned to eliminate duplicates Z: 6 12.233 1.983 0.644 0.615 1.000 1.000 N 1.505 6 residues pruned to eliminate duplicates Z: 7 11.104 2.007 0.440 0.625 1.000 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 8 7.196 1.890 0.567 0.441 0.857 0.571 CB 1.138 8 residues pruned to eliminate duplicates Z: 9 12.716 1.738 0.443 0.777 1.000 0.750 CB 1.404 7 residues pruned to eliminate duplicates Z: 8 8.125 1.625 0.629 0.742 1.000 0.857 N 0.934 8 residues pruned to eliminate duplicates Z: 6 4.551 1.558 0.729 0.687 0.600 0.200 N 1.061 Z: 6 2.690 1.959 -0.242 0.493 1.000 0.800 CB 0.815 6 residues pruned to eliminate duplicates Z: 8 3.958 1.837 -0.212 0.675 0.857 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 10 4.824 1.834 0.239 0.499 0.667 0.444 CB 1.063 7 residues pruned to eliminate duplicates Z: 7 4.266 1.682 0.180 0.683 1.000 0.667 CB 0.742 Z: 6 6.154 1.735 0.964 0.735 1.000 0.600 CB 0.654 14 residues pruned to eliminate duplicates Z: 9 9.703 1.779 0.176 0.702 0.875 0.500 N 1.560 9 residues pruned to eliminate duplicates Z: 6 5.477 1.749 0.205 0.627 1.000 0.600 N 1.032 Z: 6 4.661 1.471 0.849 0.546 0.800 0.400 N 0.916 Z: 6 5.779 1.715 0.763 0.593 1.000 0.400 O 0.782 5 residues pruned to eliminate duplicates Z: 7 5.352 1.686 0.454 0.701 0.833 0.667 N 0.890 6 residues pruned to eliminate duplicates Z: 6 2.791 1.559 0.269 0.644 0.600 0.000 O 0.919 6 residues pruned to eliminate duplicates Z: 6 4.320 1.393 1.055 0.305 0.800 0.400 N 1.047 Z: 6 4.802 1.682 0.531 0.497 1.000 0.600 CB 0.837 Z: 7 5.733 1.528 0.500 0.631 1.000 0.833 CB 0.903 12 residues pruned to eliminate duplicates Z: 12 9.181 1.615 0.515 0.603 0.909 0.636 CB 1.129 8 residues pruned to eliminate duplicates Z: 10 11.288 1.939 0.396 0.798 1.000 0.889 CB 1.071 10 residues pruned to eliminate duplicates Z: 10 9.833 1.929 0.282 0.741 1.000 0.889 CB 1.069 10 residues pruned to eliminate duplicates Z: 9 14.143 1.941 0.488 0.801 1.000 0.750 N 1.331 9 residues pruned to eliminate duplicates Z: 8 15.633 2.032 0.699 0.805 1.000 0.857 CB 1.311 8 residues pruned to eliminate duplicates Z: 9 9.793 1.911 0.237 0.748 1.000 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 13 11.203 1.887 0.435 0.602 0.917 0.583 CB 1.182 10 residues pruned to eliminate duplicates Z: 10 14.819 1.985 0.569 0.833 1.000 1.000 CB 1.190 13 residues pruned to eliminate duplicates Z: 6 9.803 2.039 0.721 0.808 1.000 0.600 CB 0.955 6 residues pruned to eliminate duplicates Z: 7 6.130 2.069 -0.069 0.650 1.000 0.333 CB 1.129 Z: 7 7.439 2.098 0.179 0.652 0.833 0.500 CB 1.278 12 residues pruned to eliminate duplicates Z: 8 8.206 2.016 0.275 0.638 0.857 0.714 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 9.974 2.028 0.580 0.557 0.833 0.667 CB 1.443 7 residues pruned to eliminate duplicates Z: 7 8.275 1.971 0.388 0.573 0.833 0.667 CB 1.381 7 residues pruned to eliminate duplicates Z: 11 5.605 1.993 0.237 0.421 0.700 0.300 CB 1.115 11 residues pruned to eliminate duplicates Z: 7 5.669 2.019 0.104 0.734 0.833 0.833 CB 1.010 7 residues pruned to eliminate duplicates Z: 6 5.237 2.182 -0.051 0.364 1.000 0.400 CB 1.310 Z: 11 7.425 1.892 0.261 0.672 0.900 0.700 CB 0.933 4 residues pruned to eliminate duplicates Z: 12 9.816 1.737 0.451 0.704 0.818 0.273 N 1.192 12 residues pruned to eliminate duplicates Z: 9 7.674 1.886 0.192 0.552 1.000 0.250 N 1.148 9 residues pruned to eliminate duplicates Z: 14 11.291 2.041 0.390 0.369 0.846 0.308 N 1.501 11 residues pruned to eliminate duplicates Z: 8 10.394 2.142 0.451 0.579 0.857 0.286 N 1.367 8 residues pruned to eliminate duplicates Z: 7 8.760 1.977 0.596 0.768 0.833 0.500 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 7.172 2.135 -0.019 0.647 1.000 0.167 N 1.219 7 residues pruned to eliminate duplicates Z: 8 7.842 2.203 0.301 0.486 0.714 0.286 CB 1.468 8 residues pruned to eliminate duplicates Z: 6 4.517 1.661 0.971 0.554 0.600 0.600 CB 0.976 Z: 6 6.870 1.514 0.916 0.534 1.000 0.600 CB 1.025 4 residues pruned to eliminate duplicates Z: 9 7.416 1.425 0.521 0.737 0.875 0.625 CB 1.117 8 residues pruned to eliminate duplicates Z: 6 3.878 1.471 0.663 0.487 0.800 0.400 N 0.897 6 residues pruned to eliminate duplicates Z: 6 3.441 1.972 0.029 0.291 1.000 1.000 CB 0.959 4 residues pruned to eliminate duplicates Z: 7 4.585 1.769 0.360 0.530 1.000 0.667 CB 0.755 6 residues pruned to eliminate duplicates Z: 11 12.158 1.863 0.278 0.724 0.900 0.600 N 1.466 12 residues pruned to eliminate duplicates Z: 6 14.798 2.229 0.229 0.798 1.000 0.600 O 1.861 6 residues pruned to eliminate duplicates Z: 11 5.709 1.824 0.314 0.412 0.800 0.400 CB 1.033 11 residues pruned to eliminate duplicates Z: 9 6.229 1.760 0.392 0.464 1.000 0.625 CB 0.933 8 residues pruned to eliminate duplicates Z: 8 8.262 1.892 0.102 0.656 0.857 0.571 N 1.512 8 residues pruned to eliminate duplicates Z: 8 11.345 2.023 0.289 0.786 0.857 0.571 N 1.491 9 residues pruned to eliminate duplicates Z: 10 14.109 1.935 0.385 0.678 0.889 0.333 N 1.676 11 residues pruned to eliminate duplicates Z: 8 11.565 1.915 0.420 0.756 0.857 0.714 O 1.493 Z: 8 10.388 1.941 0.250 0.774 0.857 0.571 O 1.483 8 residues pruned to eliminate duplicates Z: 7 8.861 1.831 0.473 0.751 0.833 0.833 N 1.286 7 residues pruned to eliminate duplicates Z: 7 7.970 2.013 0.202 0.503 0.833 0.500 CB 1.609 18 residues pruned to eliminate duplicates Z: 6 6.093 1.875 0.241 0.738 0.800 0.800 O 1.182 6 residues pruned to eliminate duplicates 322 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 8 E: 6 F: 10 G: 9 H: 6 I: 6 J: 7 K: 9 L: 7 M: 7 N: 8 O: 7 P: 10 Q: 9 R: 9 S: 9 T: 6 U: 12 V: 8 W: 14 X: 11 Y: 26 Z: 9 Z: 12 Z: 11 Z: 10 Z: 9 Z: 15 Z: 12 Z: 10 Z: 8 CC for partial structure against native data = 9.03 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.504, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.588, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6670 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1062 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 17.629 2.158 0.358 0.736 1.000 0.714 O 1.840 B: 8 15.702 2.234 0.490 0.722 0.857 0.714 CB 1.703 8 residues pruned to eliminate duplicates C: 12 5.546 1.895 0.196 0.250 0.818 0.455 CB 1.202 D: 8 16.931 2.108 0.588 0.836 0.857 0.714 CB 1.669 8 residues pruned to eliminate duplicates E: 20 11.407 2.020 0.223 0.282 0.842 0.632 CB 1.609 12 residues pruned to eliminate duplicates F: 6 6.259 1.866 0.798 0.435 0.800 0.600 O 1.115 G: 8 2.047 1.854 0.683 0.242 0.571 0.286 CB 0.585 H: 7 6.406 1.689 0.709 0.469 0.833 0.667 N 1.122 I: 18 11.239 2.135 0.083 0.393 0.824 0.529 CB 1.605 18 residues pruned to eliminate duplicates J: 8 11.158 2.034 0.405 0.664 0.857 0.571 CB 1.478 K: 17 8.766 2.146 0.107 0.310 0.875 0.438 CB 1.302 17 residues pruned to eliminate duplicates L: 6 16.007 2.065 0.724 0.831 1.000 0.600 CB 1.510 M: 6 2.241 1.916 -0.170 0.291 0.600 0.400 N 1.328 N: 6 3.973 1.524 0.573 0.339 0.800 0.400 N 1.104 O: 7 8.546 1.796 0.298 0.800 1.000 0.500 N 1.151 P: 6 11.280 1.563 1.165 0.800 1.000 0.600 C 1.147 Q: 6 6.399 2.140 -0.020 0.811 0.800 0.400 CB 1.300 R: 6 9.180 2.052 0.087 0.797 1.000 0.800 CB 1.419 S: 6 4.499 1.372 0.207 0.680 1.000 0.600 CB 1.030 T: 6 5.801 1.459 0.626 0.832 1.000 0.800 CB 0.821 U: 6 7.826 1.699 0.240 0.737 1.000 0.800 C 1.343 5 residues pruned to eliminate duplicates V: 10 4.472 1.474 0.242 0.382 0.778 0.444 N 1.187 W: 9 5.312 1.461 0.459 0.695 0.875 0.625 CB 0.842 X: 8 9.333 2.158 0.140 0.853 1.000 0.857 CB 1.059 6 residues pruned to eliminate duplicates Y: 18 9.456 2.172 0.110 0.254 0.882 0.294 CB 1.429 20 residues pruned to eliminate duplicates Z: 9 13.465 1.927 0.598 0.820 1.000 0.750 CB 1.171 8 residues pruned to eliminate duplicates Z: 6 8.227 1.519 0.516 0.699 1.000 0.800 O 1.333 Z: 7 3.490 1.668 0.146 0.246 0.833 0.667 CB 1.199 Z: 7 7.412 1.771 0.599 0.607 0.833 0.500 CB 1.158 Z: 16 7.181 1.469 0.719 0.335 0.867 0.333 CB 1.014 Z: 8 9.579 2.162 0.142 0.634 0.857 0.857 CB 1.509 Z: 8 4.473 2.002 -0.188 0.711 0.857 0.857 CB 1.002 Z: 7 8.823 1.881 0.227 0.882 1.000 0.833 N 1.130 Z: 6 7.388 2.014 0.840 0.471 0.800 0.600 CB 1.148 Z: 9 3.726 1.450 0.066 0.424 0.875 0.500 O 1.054 Z: 6 7.456 1.931 0.280 0.861 1.000 0.800 N 0.991 6 residues pruned to eliminate duplicates Z: 6 7.592 2.139 0.263 0.470 0.800 0.400 O 1.620 Z: 8 2.858 1.835 0.145 0.366 0.714 0.286 N 0.831 Z: 8 3.609 2.036 -0.129 0.331 0.714 0.286 CB 1.295 Z: 6 7.308 2.016 0.123 0.769 1.000 0.800 N 1.138 Z: 7 5.810 1.854 0.566 0.691 0.833 0.667 CB 0.823 Z: 7 3.451 1.699 -0.169 0.524 1.000 0.500 CB 0.975 Z: 7 2.802 1.667 0.515 0.331 0.667 0.667 CB 0.818 Z: 6 3.281 1.548 0.460 0.299 0.800 0.400 CB 1.016 Z: 7 5.145 1.858 0.411 0.817 0.833 0.667 CB 0.730 Z: 6 9.293 1.529 0.674 0.805 1.000 0.600 CB 1.245 Z: 7 17.658 2.044 0.866 0.818 1.000 0.667 N 1.434 Z: 9 3.618 1.468 0.717 0.351 0.625 0.375 CB 0.955 Z: 8 3.847 1.446 0.473 0.457 0.714 0.286 C 0.998 Z: 6 4.389 1.365 0.961 0.522 0.800 0.400 O 0.896 Z: 8 7.182 1.863 0.224 0.758 0.857 0.571 CB 1.104 Z: 8 4.620 1.933 0.075 0.274 0.857 0.429 O 1.267 Z: 20 8.909 1.979 -0.003 0.293 0.842 0.474 CB 1.551 20 residues pruned to eliminate duplicates Z: 10 4.145 1.717 0.479 0.647 0.667 0.444 CB 0.712 6 1.484 1.233 0.390 0.507 0.600 0.400 CB 0.641 ? Z: 17 8.460 1.779 0.574 0.341 0.750 0.562 N 1.197 Z: 10 12.734 1.956 0.438 0.734 0.889 0.889 CB 1.376 8 residues pruned to eliminate duplicates Z: 6 2.724 1.812 0.582 0.326 0.600 0.600 CB 0.857 Z: 6 3.634 2.048 -0.202 0.641 0.800 0.600 O 1.090 6 residues pruned to eliminate duplicates Z: 6 2.119 2.161 0.078 0.100 0.800 0.400 CB 0.848 Z: 8 6.059 1.865 0.374 0.381 0.857 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 7 5.772 1.615 0.562 0.428 1.000 0.500 CB 1.007 Z: 7 4.277 1.489 0.536 0.582 0.833 0.500 N 0.846 Z: 8 7.957 1.613 0.449 0.785 0.857 0.429 CB 1.169 Z: 6 4.670 1.347 0.840 0.433 1.000 0.400 CA 0.904 Z: 10 4.399 1.564 -0.037 0.404 0.889 0.778 N 1.212 Z: 9 3.054 1.403 0.178 0.279 0.875 0.625 O 0.959 9 residues pruned to eliminate duplicates Z: 6 3.132 1.769 -0.035 0.253 0.800 0.400 O 1.362 Z: 6 3.381 1.295 0.283 0.674 1.000 0.400 O 0.775 Z: 6 3.220 1.456 0.395 0.351 1.000 0.200 CB 0.834 Z: 8 8.134 1.565 0.902 0.458 1.000 0.286 CB 1.078 Z: 7 5.016 1.874 0.147 0.391 0.667 0.500 CB 1.604 9 residues pruned to eliminate duplicates Z: 6 5.054 1.634 0.336 0.576 0.800 0.600 C 1.202 Z: 7 2.148 1.286 0.520 0.238 0.667 0.500 N 0.911 Z: 6 4.431 2.035 -0.143 0.469 0.800 0.600 CB 1.467 Z: 8 2.109 1.425 -0.031 0.401 0.857 0.571 N 0.747 6 1.178 1.256 0.625 0.461 0.400 0.400 C 0.671 ? 6 1.409 1.543 0.109 0.245 1.000 0.600 CB 0.495 ? Z: 7 4.458 1.540 0.443 0.243 0.833 0.500 O 1.322 Z: 6 3.061 1.599 0.208 0.475 1.000 0.600 CB 0.727 Z: 6 2.970 1.363 0.407 0.284 1.000 0.400 N 0.883 Z: 9 4.506 1.550 0.290 0.419 0.875 0.500 CB 0.991 Z: 7 9.009 1.997 0.162 0.644 1.000 0.667 CB 1.385 6 1.579 1.494 0.595 0.417 0.400 0.200 CB 0.808 ? Z: 6 3.917 1.744 0.169 0.502 0.800 0.400 CB 1.072 Z: 6 4.090 1.363 0.571 0.555 0.800 0.600 CB 1.012 Z: 7 3.594 1.364 0.140 0.381 1.000 0.333 CB 1.071 Z: 7 11.554 1.797 0.976 0.752 1.000 0.500 CB 1.061 7 residues pruned to eliminate duplicates Z: 9 5.416 1.824 0.365 0.259 0.625 0.500 N 1.620 Z: 9 4.810 1.635 0.728 0.220 0.625 0.500 CB 1.337 Z: 6 3.551 1.410 0.630 0.685 0.800 0.600 CB 0.730 Z: 6 3.412 1.456 0.178 0.364 1.000 0.600 O 1.029 Z: 7 4.513 1.540 0.367 0.393 0.833 0.500 N 1.176 Z: 6 2.386 1.374 0.011 0.362 0.800 0.400 N 1.113 6 residues pruned to eliminate duplicates Z: 6 4.992 1.562 0.471 0.765 1.000 0.600 CB 0.768 Z: 6 3.084 1.415 0.307 0.741 0.800 0.800 CB 0.751 Z: 6 2.587 1.219 0.423 0.576 0.600 0.400 N 1.033 Z: 7 2.217 1.733 0.416 0.278 0.667 0.333 CB 0.711 Z: 8 3.365 1.655 0.628 0.336 0.429 0.429 CB 1.318 Z: 6 3.475 1.740 0.188 0.397 0.800 0.400 CB 1.048 Z: 6 4.162 1.628 0.261 0.852 0.800 0.600 CB 0.839 Z: 6 2.690 1.455 -0.091 0.590 0.800 0.600 O 1.043 7 residues pruned to eliminate duplicates Z: 6 4.609 1.106 1.228 0.709 1.000 0.800 CB 0.691 Z: 7 3.355 1.924 -0.269 0.391 1.000 0.667 CB 1.093 Z: 6 2.362 1.492 0.564 0.312 0.600 0.600 CB 0.929 Z: 11 3.019 1.333 0.240 0.459 0.700 0.600 CB 0.860 Z: 6 2.030 1.678 -0.159 0.352 0.800 0.400 CB 0.944 Z: 6 4.975 1.887 0.331 0.474 1.000 0.600 N 0.909 Z: 6 5.403 1.753 0.353 0.481 0.800 0.800 N 1.297 5 residues pruned to eliminate duplicates 6 0.687 1.468 0.582 0.325 0.400 0.400 CB 0.401 ? Z: 6 2.559 1.373 0.333 0.565 0.800 0.600 CB 0.734 Z: 6 3.368 1.332 0.366 0.490 0.800 0.600 C 1.045 8 1.631 1.393 0.588 0.222 0.571 0.286 CB 0.675 ? Z: 6 3.056 1.225 0.498 0.576 0.800 0.400 CB 0.865 8 1.985 1.228 0.263 0.071 0.857 0.143 N 0.987 ? Z: 9 5.879 1.993 0.239 0.417 0.750 0.500 N 1.224 15 residues pruned to eliminate duplicates 7 1.907 1.422 0.351 0.286 0.667 0.333 CB 0.774 ? Z: 8 2.503 1.534 0.063 0.350 0.857 0.429 N 0.796 Z: 6 3.708 1.994 -0.211 0.600 0.800 0.600 CB 1.198 7 residues pruned to eliminate duplicates Z: 10 5.671 1.641 0.532 0.459 0.889 0.444 CB 0.882 6 1.961 1.426 0.049 0.314 0.600 0.600 N 1.201 ? Z: 9 6.461 1.254 0.729 0.846 1.000 0.875 N 0.783 6 1.349 1.238 0.824 0.274 0.600 0.400 CB 0.575 ? Z: 6 5.133 1.528 0.560 0.448 0.800 0.600 CB 1.270 Z: 7 4.139 1.355 0.756 0.360 0.833 0.500 CB 0.990 Z: 9 2.802 1.480 0.435 0.221 0.625 0.250 CB 1.035 6 1.599 1.109 0.349 0.589 0.800 0.600 CB 0.549 ? Z: 10 3.575 1.363 0.508 0.505 0.667 0.444 N 0.866 Z: 9 2.202 1.227 0.259 0.440 0.750 0.500 N 0.715 6 1.305 1.167 0.110 0.448 0.800 0.600 CB 0.594 ? 6 1.900 1.727 0.326 0.298 0.600 0.400 CB 0.775 ? Z: 7 4.969 1.660 0.720 0.430 0.833 0.500 N 0.917 Z: 6 3.054 1.079 0.459 0.885 1.000 1.000 N 0.626 Z: 8 4.381 1.389 0.262 0.406 1.000 0.286 CB 1.043 Z: 10 2.132 1.363 0.181 0.056 0.889 0.333 CB 0.894 Z: 10 4.007 1.445 0.681 0.239 0.667 0.556 CB 1.117 Z: 10 5.703 1.710 0.337 0.308 0.667 0.444 O 1.543 Z: 6 4.308 1.972 0.365 0.558 1.000 1.000 CB 0.677 7 1.559 1.577 0.007 0.864 1.000 0.833 CB 0.294 ? Z: 7 4.504 1.530 0.368 0.479 0.833 0.500 N 1.077 6 1.475 1.508 0.036 0.197 0.600 0.200 CB 1.009 ? Z: 6 2.371 1.759 0.847 0.100 0.800 0.200 CB 0.680 Z: 6 4.793 1.152 1.589 0.728 0.800 0.800 O 0.732 Z: 17 4.876 1.808 0.285 0.162 0.688 0.312 CB 1.154 17 residues pruned to eliminate duplicates Z: 10 7.695 1.675 0.619 0.523 0.778 0.556 O 1.189 Z: 7 3.096 1.395 0.633 0.361 0.833 0.500 N 0.773 8 1.895 1.272 0.187 0.310 0.714 0.286 N 0.821 ? Z: 6 2.279 1.383 0.684 0.467 0.600 0.400 CB 0.755 6 1.015 1.208 1.159 0.303 0.600 0.600 CB 0.362 ? Z: 11 3.831 1.468 0.608 0.450 0.900 0.500 CB 0.601 Z: 6 5.085 1.463 0.780 0.488 1.000 0.600 CB 0.884 Z: 6 5.912 1.714 0.422 0.679 0.800 0.600 CB 1.151 Z: 14 2.480 1.539 0.442 0.283 0.462 0.308 N 0.858 Using tripeptides from previous cycle as seeds Z: 6 10.930 1.871 0.831 0.668 1.000 1.000 O 1.222 Z: 7 15.794 2.007 0.579 0.829 1.000 0.833 O 1.531 5 residues pruned to eliminate duplicates Z: 9 14.814 1.932 0.802 0.654 1.000 0.625 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 14.960 2.060 0.786 0.634 0.875 0.750 CB 1.449 9 residues pruned to eliminate duplicates Z: 8 14.255 2.213 0.343 0.634 1.000 0.571 CB 1.598 8 residues pruned to eliminate duplicates Z: 6 7.502 1.871 1.431 0.211 0.800 0.200 CB 1.296 6 residues pruned to eliminate duplicates Z: 8 5.848 2.060 0.160 0.409 0.714 0.429 CB 1.425 7 residues pruned to eliminate duplicates Z: 6 5.036 1.895 -0.001 0.493 0.800 0.800 N 1.498 6 residues pruned to eliminate duplicates Z: 6 6.041 2.124 0.265 0.518 0.800 0.200 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 5.893 2.106 0.249 0.584 0.800 0.600 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 5.175 1.421 0.578 0.414 1.000 0.800 O 1.129 6 residues pruned to eliminate duplicates Z: 8 4.520 1.461 0.657 0.388 0.714 0.286 N 1.113 8 residues pruned to eliminate duplicates Z: 6 11.020 1.694 0.798 0.610 1.000 0.800 O 1.458 6 residues pruned to eliminate duplicates 6 1.601 1.217 0.113 0.374 0.800 0.600 N 0.756 ? Z: 6 3.054 1.407 -0.050 0.541 0.800 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 6 2.522 1.331 0.531 0.416 0.800 0.200 O 0.755 Z: 6 3.295 1.329 0.468 0.448 0.800 0.600 CA 0.996 Z: 6 4.625 1.848 -0.276 0.627 1.000 0.200 N 1.372 Z: 7 5.285 1.995 0.139 0.251 0.833 0.333 N 1.517 6 residues pruned to eliminate duplicates Z: 8 5.489 1.642 0.341 0.550 0.857 0.429 CB 1.046 7 residues pruned to eliminate duplicates Z: 7 4.631 1.608 0.411 0.455 0.833 0.500 O 1.046 7 residues pruned to eliminate duplicates Z: 8 4.228 1.727 0.128 0.378 0.857 0.429 N 1.090 8 residues pruned to eliminate duplicates Z: 8 6.477 1.643 0.325 0.534 1.000 0.286 N 1.087 8 residues pruned to eliminate duplicates Z: 7 8.007 1.695 0.472 0.633 1.000 0.500 CB 1.157 13 residues pruned to eliminate duplicates Z: 6 3.847 1.528 0.252 0.387 1.000 0.800 CB 1.014 5 residues pruned to eliminate duplicates Z: 8 6.002 1.510 0.516 0.702 1.000 0.714 N 0.824 Z: 6 4.624 1.500 0.379 0.790 0.800 0.600 CB 0.969 6 residues pruned to eliminate duplicates Z: 9 6.886 1.430 0.867 0.462 1.000 0.375 N 0.948 8 residues pruned to eliminate duplicates Z: 8 4.003 1.736 0.205 0.381 0.714 0.714 CB 1.149 Z: 7 10.244 1.613 0.798 0.728 1.000 0.500 N 1.174 7 residues pruned to eliminate duplicates Z: 6 7.857 1.838 0.122 0.783 1.000 0.400 CB 1.327 6 residues pruned to eliminate duplicates Z: 8 6.094 1.917 0.235 0.581 0.857 0.143 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 9.959 1.967 0.290 0.651 1.000 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 7 5.669 1.749 0.342 0.517 0.667 0.333 O 1.454 6 residues pruned to eliminate duplicates Z: 6 5.873 1.374 0.842 0.665 1.000 0.400 CA 0.891 Z: 6 3.372 1.381 0.947 0.482 0.800 0.200 CB 0.714 6 residues pruned to eliminate duplicates Z: 6 5.044 1.421 0.692 0.666 1.000 0.200 N 0.805 6 residues pruned to eliminate duplicates Z: 10 6.873 1.593 0.417 0.772 0.889 0.667 CB 0.898 9 residues pruned to eliminate duplicates Z: 9 5.626 1.631 0.481 0.783 0.875 0.750 CB 0.734 9 residues pruned to eliminate duplicates Z: 9 5.935 1.713 0.357 0.701 0.750 0.375 CB 1.002 9 residues pruned to eliminate duplicates Z: 7 5.460 1.764 0.267 0.657 0.833 0.500 CB 1.035 7 residues pruned to eliminate duplicates Z: 6 6.924 1.753 0.252 0.563 1.000 0.600 CB 1.327 13 residues pruned to eliminate duplicates Z: 7 6.459 1.727 0.501 0.707 0.833 0.667 CB 1.011 7 residues pruned to eliminate duplicates Z: 10 4.968 1.667 0.365 0.466 0.778 0.444 CB 0.968 10 residues pruned to eliminate duplicates Z: 8 7.034 1.790 0.592 0.451 0.857 0.286 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 5.202 1.633 0.406 0.630 0.833 0.500 CB 0.983 7 residues pruned to eliminate duplicates 9 1.908 1.499 0.430 0.193 0.500 0.125 N 0.908 ? Z: 6 3.550 1.857 0.057 0.213 1.000 0.600 CA 1.135 Z: 7 2.544 1.540 -0.236 0.524 1.000 0.667 CA 0.862 7 residues pruned to eliminate duplicates Z: 8 4.952 1.649 0.246 0.354 0.857 0.571 CA 1.244 7 residues pruned to eliminate duplicates Z: 9 16.231 2.130 0.370 0.827 1.000 0.625 CB 1.482 12 residues pruned to eliminate duplicates Z: 10 13.207 2.050 0.360 0.741 0.889 0.556 CB 1.431 10 residues pruned to eliminate duplicates Z: 10 12.271 2.138 0.250 0.508 0.889 0.444 O 1.708 10 residues pruned to eliminate duplicates Z: 7 5.157 1.998 0.371 0.464 0.667 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 6 13.229 2.456 0.148 0.815 1.000 0.800 N 1.597 12 residues pruned to eliminate duplicates Z: 10 15.880 2.090 0.181 0.874 1.000 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 9 11.361 2.117 0.188 0.806 0.875 0.750 CB 1.398 6 residues pruned to eliminate duplicates Z: 10 13.173 2.031 0.152 0.827 1.000 0.556 CB 1.415 9 residues pruned to eliminate duplicates Z: 11 14.188 1.983 0.497 0.748 0.900 0.500 CB 1.345 10 residues pruned to eliminate duplicates Z: 14 12.008 1.897 0.262 0.687 0.846 0.538 CB 1.385 11 residues pruned to eliminate duplicates Z: 6 2.886 1.711 0.175 0.267 0.800 0.400 CA 1.046 5 residues pruned to eliminate duplicates Z: 9 8.239 1.925 0.299 0.578 1.000 0.750 CB 1.081 9 residues pruned to eliminate duplicates Z: 7 2.640 1.816 0.109 0.353 0.833 0.333 CB 0.753 7 residues pruned to eliminate duplicates Z: 11 7.206 1.860 0.364 0.430 0.900 0.500 CB 1.073 8 residues pruned to eliminate duplicates Z: 7 4.586 1.524 0.248 0.321 1.000 0.167 N 1.198 Z: 8 6.360 1.966 0.358 0.459 0.857 0.286 CB 1.095 8 residues pruned to eliminate duplicates Z: 17 9.838 2.230 0.178 0.339 0.812 0.500 CB 1.373 17 residues pruned to eliminate duplicates Z: 19 11.397 2.081 0.123 0.395 0.889 0.611 CB 1.444 26 residues pruned to eliminate duplicates Z: 7 6.278 1.579 0.605 0.513 0.833 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 24 15.193 2.176 0.318 0.324 0.913 0.435 CB 1.468 36 residues pruned to eliminate duplicates Z: 6 3.312 1.800 0.490 0.239 0.600 0.400 N 1.245 6 residues pruned to eliminate duplicates Z: 23 13.491 2.171 0.365 0.267 0.864 0.364 CB 1.465 24 residues pruned to eliminate duplicates Z: 8 7.043 1.852 0.613 0.448 0.714 0.429 N 1.316 8 residues pruned to eliminate duplicates Z: 17 14.719 2.370 0.285 0.294 0.938 0.312 CB 1.624 17 residues pruned to eliminate duplicates Z: 9 10.601 1.871 0.914 0.407 0.875 0.375 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 8.508 1.821 0.550 0.454 1.000 0.600 O 1.414 7 residues pruned to eliminate duplicates Z: 7 9.449 1.941 0.487 0.499 0.833 0.500 CB 1.606 7 residues pruned to eliminate duplicates Z: 7 6.611 1.986 0.442 0.389 0.833 0.500 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 3.479 1.645 0.213 0.538 0.800 0.600 CB 0.939 6 residues pruned to eliminate duplicates Z: 7 5.104 1.914 0.614 0.340 0.667 0.167 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 7.249 1.659 0.538 0.560 0.857 0.857 CB 1.182 Z: 6 6.378 1.698 0.176 0.715 1.000 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 6 9.547 1.968 0.292 0.791 1.000 0.600 N 1.300 7 residues pruned to eliminate duplicates Z: 7 8.895 1.972 0.124 0.839 1.000 0.833 N 1.224 7 residues pruned to eliminate duplicates Z: 7 7.094 1.950 0.244 0.705 0.833 0.500 N 1.189 7 residues pruned to eliminate duplicates Z: 7 6.403 1.708 0.178 0.813 1.000 0.833 N 0.989 7 residues pruned to eliminate duplicates Z: 6 2.701 1.923 0.289 0.244 0.600 0.200 CB 1.092 Z: 8 6.581 1.943 0.438 0.510 0.857 0.429 CB 1.029 Z: 6 2.101 1.862 0.184 0.799 1.000 0.600 CB 0.328 5 residues pruned to eliminate duplicates Z: 8 7.081 1.897 0.543 0.721 0.857 0.714 CB 0.873 9 residues pruned to eliminate duplicates Z: 7 6.631 1.492 0.559 0.806 0.833 0.833 N 1.069 7 residues pruned to eliminate duplicates Z: 12 11.714 1.499 0.703 0.641 1.000 0.636 CB 1.213 6 residues pruned to eliminate duplicates Z: 6 4.163 1.483 0.196 0.797 0.800 0.200 N 1.012 6 residues pruned to eliminate duplicates Z: 8 6.452 1.819 0.228 0.499 0.857 0.286 CA 1.275 8 residues pruned to eliminate duplicates Z: 6 6.327 1.796 0.296 0.629 1.000 0.800 N 1.076 6 residues pruned to eliminate duplicates Z: 10 6.048 1.666 0.443 0.609 0.778 0.222 CB 0.972 Z: 9 10.306 1.943 0.317 0.824 0.875 0.750 CB 1.229 6 residues pruned to eliminate duplicates Z: 7 11.851 2.055 0.691 0.749 0.833 0.333 N 1.338 9 residues pruned to eliminate duplicates Z: 10 10.006 1.889 0.286 0.818 0.889 0.778 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 7.455 1.608 0.711 0.628 0.714 0.429 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 6.333 1.872 0.343 0.667 0.800 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 6 7.112 2.034 0.717 0.657 0.800 0.600 N 0.984 6 residues pruned to eliminate duplicates Z: 8 7.340 1.974 0.193 0.592 0.857 0.286 N 1.258 8 residues pruned to eliminate duplicates Z: 6 2.933 1.803 0.047 0.275 0.800 0.200 CB 1.121 Z: 9 9.451 1.922 0.176 0.759 1.000 0.500 CB 1.174 6 residues pruned to eliminate duplicates Z: 7 5.814 1.956 0.062 0.694 1.000 0.833 CB 0.957 6 residues pruned to eliminate duplicates Z: 10 8.235 1.801 0.166 0.715 0.889 0.444 CB 1.210 10 residues pruned to eliminate duplicates Z: 11 7.528 1.907 0.480 0.400 0.800 0.300 CB 1.171 10 residues pruned to eliminate duplicates Z: 7 9.676 2.218 0.383 0.650 0.833 0.667 CB 1.343 7 residues pruned to eliminate duplicates Z: 12 4.410 1.937 0.052 0.193 0.636 0.273 CB 1.479 12 residues pruned to eliminate duplicates Z: 9 5.583 2.206 0.011 0.183 0.875 0.500 CB 1.481 8 residues pruned to eliminate duplicates Z: 6 5.883 1.963 0.327 0.294 0.800 0.800 CB 1.590 6 residues pruned to eliminate duplicates Z: 9 6.345 2.090 0.157 0.282 0.875 0.500 CB 1.356 9 residues pruned to eliminate duplicates Z: 9 7.758 1.733 0.675 0.685 0.875 0.375 CB 0.912 6 residues pruned to eliminate duplicates Z: 10 6.667 1.864 0.415 0.687 0.778 0.333 CB 0.913 9 residues pruned to eliminate duplicates Z: 7 10.597 1.981 0.739 0.763 1.000 0.667 CB 0.994 8 residues pruned to eliminate duplicates Z: 7 10.556 1.803 1.050 0.836 0.833 0.500 CB 1.047 10 residues pruned to eliminate duplicates Z: 7 9.911 1.978 0.477 0.859 1.000 0.500 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 7.348 1.571 0.521 0.782 1.000 0.800 N 1.072 Z: 9 9.564 1.785 0.447 0.602 1.000 0.750 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 8.678 1.969 0.561 0.586 0.875 0.625 CB 1.050 10 residues pruned to eliminate duplicates Z: 6 5.271 1.902 0.083 0.726 0.800 0.800 CB 1.166 Z: 7 6.624 1.921 0.212 0.732 1.000 0.500 N 0.943 6 residues pruned to eliminate duplicates Z: 6 9.468 1.891 0.461 0.677 1.000 0.200 N 1.302 7 residues pruned to eliminate duplicates Z: 8 8.398 1.858 0.384 0.563 0.857 0.286 N 1.354 8 residues pruned to eliminate duplicates Z: 10 7.939 1.926 0.203 0.788 0.667 0.556 CB 1.330 7 residues pruned to eliminate duplicates Z: 9 9.345 1.955 0.169 0.787 0.875 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 8 9.181 1.884 0.307 0.733 0.857 0.714 N 1.334 8 residues pruned to eliminate duplicates Z: 14 6.907 1.699 0.218 0.464 0.846 0.385 N 1.135 14 residues pruned to eliminate duplicates Z: 10 2.465 1.658 0.439 0.193 0.556 0.222 CB 0.894 Z: 8 11.587 2.076 0.324 0.818 1.000 0.571 CB 1.209 14 residues pruned to eliminate duplicates Z: 7 12.339 2.054 0.466 0.838 0.833 0.667 CB 1.500 7 residues pruned to eliminate duplicates Z: 6 13.607 2.199 0.713 0.586 1.000 0.600 N 1.487 6 residues pruned to eliminate duplicates Z: 7 12.145 2.072 0.441 0.815 1.000 0.667 CB 1.262 7 residues pruned to eliminate duplicates 337 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 10 F: 7 G: 6 H: 6 I: 6 J: 6 K: 7 L: 8 M: 6 N: 10 O: 9 P: 7 Q: 10 R: 6 S: 7 T: 10 U: 8 V: 9 W: 9 X: 6 Y: 10 Z: 17 Z: 11 Z: 25 Z: 7 Z: 8 Z: 12 Z: 13 Z: 11 Z: 7 Z: 7 Z: 10 Z: 10 Z: 11 CC for partial structure against native data = 7.68 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.522, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.603, Connect. = 0.621 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.615, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6573 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1053 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 15.505 2.143 0.592 0.811 0.875 0.625 CB 1.401 B: 13 14.482 1.754 0.427 0.867 1.000 0.750 CB 1.222 8 residues pruned to eliminate duplicates C: 9 20.287 1.962 1.074 0.619 1.000 0.250 CA 1.576 D: 16 7.269 2.081 -0.032 0.272 0.933 0.267 CB 1.293 E: 6 2.516 1.738 -0.083 0.570 0.600 0.600 CB 1.100 F: 9 11.902 1.930 0.191 0.817 1.000 0.875 CB 1.390 9 residues pruned to eliminate duplicates G: 6 6.673 2.027 0.283 0.711 0.600 0.200 N 1.579 H: 8 9.315 1.676 0.829 0.532 0.857 0.571 CB 1.299 I: 6 6.219 1.498 0.415 0.755 1.000 1.000 O 1.045 J: 7 6.679 1.969 0.261 0.545 0.833 0.500 CB 1.261 K: 18 8.237 2.011 0.111 0.278 0.941 0.471 CB 1.220 16 residues pruned to eliminate duplicates L: 15 10.932 2.085 -0.027 0.489 0.929 0.643 CB 1.567 16 residues pruned to eliminate duplicates M: 8 10.495 2.071 0.469 0.773 0.857 0.429 N 1.194 14 residues pruned to eliminate duplicates N: 9 11.909 1.935 0.175 0.882 1.000 0.875 CB 1.341 O: 7 6.553 1.609 0.511 0.410 0.833 0.667 CB 1.451 P: 17 8.982 2.073 -0.068 0.401 0.875 0.562 CB 1.475 16 residues pruned to eliminate duplicates Q: 11 14.398 1.895 0.798 0.576 0.900 0.700 O 1.380 10 residues pruned to eliminate duplicates R: 6 3.460 1.258 0.643 0.705 1.000 0.800 N 0.621 S: 9 8.266 1.616 0.568 0.655 0.875 0.625 CB 1.141 T: 14 10.956 2.171 0.078 0.378 1.000 0.385 CB 1.479 14 residues pruned to eliminate duplicates U: 7 15.233 2.111 0.364 0.782 1.000 0.833 CB 1.684 V: 8 2.899 1.658 -0.083 0.379 0.714 0.571 CB 1.149 6 1.980 1.493 0.828 0.358 0.400 0.400 CA 0.945 ? W: 7 6.184 1.599 0.008 0.838 1.000 0.667 C 1.170 X: 6 6.972 2.197 -0.009 0.689 0.800 0.800 CB 1.507 Y: 6 3.694 1.714 0.231 0.458 0.800 0.600 CB 1.022 Z: 17 10.811 2.010 0.084 0.448 1.000 0.625 CB 1.309 19 residues pruned to eliminate duplicates Z: 7 5.503 1.752 0.488 0.653 0.833 0.333 CB 0.897 7 residues pruned to eliminate duplicates Z: 8 3.671 1.563 0.343 0.213 0.714 0.429 CA 1.299 Z: 6 8.210 1.765 0.208 0.796 1.000 0.800 N 1.329 7 1.744 1.806 0.806 0.253 0.500 0.333 CB 0.580 ? Z: 6 5.161 1.428 0.271 0.804 1.000 0.800 N 0.975 Z: 7 6.543 1.593 0.429 0.810 0.833 0.667 CB 1.075 Z: 7 12.147 2.161 0.337 0.582 1.000 0.500 CB 1.587 Z: 6 5.601 1.474 0.452 0.457 1.000 0.600 O 1.223 Z: 6 6.979 1.820 0.409 0.760 1.000 0.800 CB 0.966 7 1.514 1.996 -0.088 0.252 0.833 0.500 CB 0.542 ? Z: 6 5.606 1.766 0.520 0.465 0.800 0.600 N 1.210 Z: 9 4.043 1.736 1.073 0.291 0.750 0.500 N 0.669 Z: 9 3.445 1.716 0.384 0.194 0.625 0.375 N 1.183 Z: 8 6.634 2.039 0.185 0.686 0.714 0.714 CB 1.225 Z: 8 6.540 1.802 0.427 0.662 0.857 0.571 CB 0.965 Z: 6 6.195 1.650 0.206 0.597 1.000 0.600 N 1.268 Z: 6 4.073 1.506 0.626 0.295 0.800 0.800 CB 1.168 Z: 9 8.840 1.782 0.684 0.555 1.000 0.375 N 0.987 Z: 6 3.883 1.490 0.377 0.823 1.000 1.000 CB 0.640 Z: 8 6.428 1.879 0.166 0.353 1.000 0.429 CB 1.300 8 1.793 1.583 0.144 0.287 0.714 0.286 N 0.666 ? Z: 9 7.301 1.631 0.006 0.669 1.000 0.625 N 1.345 7 residues pruned to eliminate duplicates Z: 16 12.310 2.013 0.198 0.411 0.933 0.600 CB 1.550 16 residues pruned to eliminate duplicates Z: 6 6.870 1.743 0.070 0.855 1.000 0.800 CB 1.216 Z: 7 12.216 1.966 0.300 0.755 1.000 0.667 CB 1.554 9 residues pruned to eliminate duplicates Z: 7 4.575 1.715 0.120 0.395 0.833 0.667 N 1.304 Z: 15 12.256 1.782 0.666 0.491 0.786 0.500 CB 1.416 11 residues pruned to eliminate duplicates Z: 6 2.170 1.280 0.756 0.296 0.800 0.400 N 0.678 Z: 6 10.980 1.703 0.605 0.820 1.000 0.800 N 1.362 Z: 7 5.747 1.842 0.299 0.555 0.833 0.333 N 1.115 Z: 6 7.659 1.972 0.716 0.340 1.000 0.600 N 1.205 Z: 11 4.981 1.445 0.351 0.649 0.800 0.500 CB 0.878 Z: 8 4.312 1.630 0.611 0.333 0.714 0.429 CB 1.043 Z: 6 3.658 1.467 0.602 0.363 0.800 0.400 N 1.008 Z: 6 2.821 1.443 0.034 0.465 0.800 0.400 N 1.096 Z: 10 3.224 1.363 0.418 0.399 0.889 0.222 N 0.696 Z: 6 5.061 1.737 0.289 0.744 1.000 0.800 CB 0.813 Z: 6 8.402 1.948 0.128 0.833 1.000 1.000 CB 1.283 Z: 7 2.657 1.557 0.611 0.403 0.500 0.333 O 0.958 Z: 9 3.327 1.418 0.561 0.198 0.625 0.375 CB 1.218 Z: 6 4.896 1.590 0.405 0.811 1.000 0.400 CB 0.748 Z: 8 4.879 1.525 0.592 0.239 0.857 0.429 C 1.199 Z: 6 3.235 1.307 0.534 0.408 1.000 0.400 CB 0.795 Z: 10 2.597 1.313 0.189 0.206 0.667 0.222 N 1.178 6 1.061 1.355 0.631 0.344 0.400 0.200 N 0.636 ? Z: 7 3.590 1.952 0.229 0.372 0.833 0.833 CB 0.841 6 1.310 1.693 -0.096 0.242 0.600 0.200 CB 0.860 ? Z: 6 2.991 1.407 0.136 0.472 0.800 0.800 CB 1.075 Z: 6 2.162 1.532 0.330 0.298 0.600 0.600 CB 0.991 Z: 6 4.115 1.509 1.010 0.652 0.800 0.600 CB 0.658 Z: 7 4.085 1.917 0.091 0.736 0.833 0.500 CB 0.774 7 residues pruned to eliminate duplicates Z: 7 4.159 1.289 0.201 0.629 1.000 0.500 CB 0.972 Z: 7 2.993 1.740 -0.015 0.245 0.833 0.333 CB 1.149 Z: 6 3.056 1.578 0.556 0.279 0.800 0.600 N 0.894 Z: 6 2.885 1.116 0.258 0.763 1.000 0.600 O 0.728 Z: 8 2.013 1.652 0.638 0.267 0.429 0.286 N 0.855 Z: 6 2.239 1.312 0.590 0.292 0.600 0.400 N 1.010 Z: 7 2.876 1.256 0.262 0.499 0.833 0.500 O 0.890 Z: 7 2.589 1.662 -0.209 0.687 0.833 0.667 CB 0.813 Z: 6 4.666 1.451 0.497 0.483 0.800 0.800 CB 1.223 5 residues pruned to eliminate duplicates 6 1.460 1.449 0.071 0.374 0.600 0.400 CB 0.802 ? Z: 7 3.189 1.713 0.484 0.739 1.000 0.833 CB 0.413 7 residues pruned to eliminate duplicates Z: 8 6.607 1.717 0.844 0.400 0.857 0.571 CB 1.022 Z: 12 4.773 1.604 0.135 0.396 0.727 0.455 CA 1.212 12 residues pruned to eliminate duplicates 10 1.563 1.183 0.233 0.166 0.667 0.444 CB 0.805 ? Z: 9 4.249 1.793 0.035 0.370 0.875 0.750 CB 1.064 9 residues pruned to eliminate duplicates Z: 10 4.375 1.614 0.538 0.364 0.778 0.778 CB 0.874 Z: 9 2.376 1.408 0.048 0.379 0.625 0.375 CB 1.036 Z: 7 5.273 1.608 1.075 0.407 0.667 0.333 CA 1.068 Z: 6 4.630 1.228 1.233 0.489 1.000 0.600 N 0.763 8 1.896 1.273 0.615 0.174 0.571 0.143 O 0.905 ? Z: 20 7.258 1.907 0.252 0.294 0.842 0.526 CB 1.044 20 residues pruned to eliminate duplicates Z: 6 3.640 1.131 0.468 0.651 1.000 0.600 N 0.852 8 1.887 1.431 0.481 0.410 0.714 0.714 O 0.518 ? Z: 7 4.558 1.469 0.587 0.506 0.667 0.333 CB 1.189 Z: 6 2.281 1.310 0.105 0.703 0.800 0.600 CB 0.732 6 1.975 1.152 0.174 0.300 1.000 0.800 C 0.817 ? Z: 8 3.023 1.494 0.276 0.323 0.714 0.286 CB 1.020 Z: 7 3.763 1.465 0.588 0.309 0.833 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 13 5.931 1.769 0.489 0.248 0.667 0.417 CB 1.304 7 residues pruned to eliminate duplicates Z: 6 4.403 1.148 0.790 0.665 1.000 1.000 N 0.823 Z: 6 2.029 1.506 0.202 0.300 0.600 0.600 CA 1.045 Z: 6 3.466 1.510 0.439 0.582 0.800 0.400 CB 0.825 7 1.375 1.337 0.320 0.266 0.667 0.500 CB 0.623 ? Z: 6 2.057 1.072 0.740 0.498 1.000 0.600 CB 0.494 Z: 8 4.349 1.877 0.444 0.350 0.857 0.714 N 0.833 8 residues pruned to eliminate duplicates Z: 8 4.083 1.298 0.867 0.358 0.714 0.429 CB 1.040 Z: 11 4.289 1.460 0.507 0.245 0.800 0.600 CB 1.034 Z: 7 4.183 1.520 0.419 0.458 1.000 0.500 CB 0.827 Z: 12 2.270 1.566 0.192 0.342 0.727 0.364 N 0.598 Z: 8 2.528 1.480 0.337 0.386 0.571 0.286 N 0.954 6 1.455 1.077 0.569 0.288 0.800 0.600 CB 0.611 ? Z: 6 3.253 1.331 0.657 0.295 0.800 0.800 N 1.037 6 1.496 1.150 0.548 0.292 0.800 0.400 O 0.593 ? Z: 7 2.847 1.261 0.486 0.391 0.833 0.667 CB 0.836 Z: 6 3.699 1.461 0.488 0.462 1.000 0.600 CB 0.791 Z: 8 4.543 1.583 0.330 0.273 0.857 0.429 CB 1.232 8 residues pruned to eliminate duplicates 6 1.241 1.003 0.231 0.331 0.800 0.400 O 0.677 ? Z: 6 2.936 1.096 0.543 0.613 1.000 1.000 CB 0.697 Z: 11 5.411 1.352 0.584 0.406 0.800 0.400 CB 1.103 Z: 12 3.021 1.386 0.479 0.211 0.727 0.182 CB 0.859 Z: 7 3.580 1.507 0.754 0.438 0.833 0.333 N 0.707 7 2.000 1.423 0.780 0.307 0.500 0.333 CB 0.799 ? 6 1.036 1.299 -0.017 0.292 0.600 0.600 CB 0.764 ? Using tripeptides from previous cycle as seeds Z: 6 3.927 1.311 0.856 0.423 0.800 0.400 CB 0.978 Z: 9 4.880 1.402 0.360 0.617 0.750 0.500 N 1.080 6 residues pruned to eliminate duplicates Z: 8 5.676 1.491 0.715 0.607 0.857 0.714 N 0.884 8 residues pruned to eliminate duplicates Z: 6 2.182 1.584 -0.035 0.342 0.800 0.600 CB 0.948 5 residues pruned to eliminate duplicates Z: 7 6.687 1.208 0.863 0.738 1.000 0.500 N 0.980 Z: 6 4.475 1.371 0.891 0.768 1.000 0.400 N 0.609 Z: 6 3.441 1.479 0.590 0.197 0.800 0.200 O 1.174 6 1.634 1.964 0.098 0.298 0.800 0.400 CB 0.531 ? Z: 8 21.066 2.107 1.011 0.755 1.000 0.857 CA 1.497 Z: 9 23.793 2.099 1.032 0.778 1.000 0.750 CA 1.542 24 residues pruned to eliminate duplicates Z: 9 19.669 1.839 1.078 0.719 1.000 0.500 O 1.493 9 residues pruned to eliminate duplicates Z: 9 15.822 2.208 0.708 0.606 0.875 0.750 CB 1.532 9 residues pruned to eliminate duplicates Z: 9 14.766 2.055 1.132 0.659 0.875 0.625 CB 1.175 9 residues pruned to eliminate duplicates Z: 7 10.606 2.114 1.198 0.697 0.500 0.500 N 1.557 Z: 7 3.384 1.207 0.330 0.604 0.833 0.333 O 0.935 Z: 7 3.053 1.210 0.650 0.419 0.833 0.667 N 0.816 Z: 7 6.990 1.748 0.432 0.506 0.833 0.500 CA 1.360 Z: 6 4.098 1.652 0.165 0.505 0.800 0.400 N 1.185 6 residues pruned to eliminate duplicates Z: 6 3.065 1.689 0.265 0.382 0.600 0.400 CB 1.212 6 residues pruned to eliminate duplicates 7 1.464 1.738 0.265 0.413 0.833 0.333 CB 0.358 ? Z: 8 5.684 1.687 0.440 0.467 0.714 0.429 N 1.281 Z: 6 7.349 1.593 0.244 0.803 1.000 0.800 CB 1.273 Z: 7 5.243 1.480 0.153 0.739 0.833 0.167 CB 1.215 7 residues pruned to eliminate duplicates Z: 8 4.479 1.407 0.697 0.504 0.714 0.143 N 0.989 8 residues pruned to eliminate duplicates 6 1.658 1.280 0.486 0.204 0.600 0.000 CB 0.922 ? Z: 6 2.305 1.565 0.392 0.283 0.600 0.200 N 1.007 4 residues pruned to eliminate duplicates Z: 8 9.458 1.837 0.383 0.601 1.000 0.857 CB 1.278 12 residues pruned to eliminate duplicates Z: 8 7.662 1.900 0.468 0.570 0.857 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 5.451 1.872 0.544 0.382 0.667 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 6 7.586 1.414 0.887 0.766 1.000 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 8 8.081 1.849 0.218 0.538 1.000 0.571 CB 1.307 8 residues pruned to eliminate duplicates Z: 8 10.534 1.692 0.607 0.744 0.857 0.286 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 9.553 1.654 0.439 0.773 0.857 0.571 O 1.390 7 residues pruned to eliminate duplicates Z: 7 3.193 1.221 0.700 0.574 1.000 0.667 N 0.585 Z: 6 5.883 1.275 0.952 0.662 1.000 0.200 CA 0.910 7 residues pruned to eliminate duplicates Z: 6 3.859 1.258 1.000 0.661 0.800 0.400 CA 0.739 6 residues pruned to eliminate duplicates Z: 6 2.924 1.357 0.382 0.427 1.000 0.200 CB 0.753 6 residues pruned to eliminate duplicates Z: 12 2.721 1.618 0.326 0.197 0.636 0.091 CB 0.862 12 residues pruned to eliminate duplicates Z: 6 7.191 1.703 0.475 0.397 1.000 0.000 CB 1.428 11 residues pruned to eliminate duplicates Z: 8 5.732 1.641 0.588 0.668 0.714 0.571 N 0.996 8 residues pruned to eliminate duplicates Z: 9 6.007 1.736 0.384 0.401 0.875 0.250 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 11.554 1.687 0.628 0.591 1.000 0.375 N 1.363 8 residues pruned to eliminate duplicates Z: 10 6.852 1.595 0.478 0.477 0.889 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 6 3.674 1.741 0.444 0.276 0.800 0.000 N 1.053 5 residues pruned to eliminate duplicates Z: 10 6.385 1.635 0.359 0.506 1.000 0.444 CB 0.952 10 residues pruned to eliminate duplicates Z: 11 15.182 2.007 0.638 0.666 0.900 0.600 CB 1.392 11 residues pruned to eliminate duplicates Z: 10 12.695 2.026 0.410 0.629 0.889 0.444 N 1.476 10 residues pruned to eliminate duplicates Z: 9 10.648 2.212 0.337 0.542 0.750 0.750 CB 1.629 9 residues pruned to eliminate duplicates Z: 10 11.927 2.014 0.544 0.418 0.889 0.556 CB 1.567 10 residues pruned to eliminate duplicates Z: 8 4.993 2.313 0.233 0.517 0.714 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 9 9.354 1.920 0.646 0.583 0.750 0.500 CB 1.289 9 residues pruned to eliminate duplicates Z: 8 10.348 2.114 0.441 0.682 1.000 0.571 CB 1.087 8 residues pruned to eliminate duplicates Z: 14 10.021 1.930 0.333 0.615 0.769 0.385 CB 1.260 14 residues pruned to eliminate duplicates Z: 8 4.823 1.600 0.473 0.412 0.857 0.286 O 0.989 Z: 9 9.984 1.868 0.417 0.756 1.000 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 10 5.393 1.710 0.692 0.330 0.667 0.111 O 1.123 18 residues pruned to eliminate duplicates Z: 6 2.643 1.830 0.239 0.265 0.600 0.400 N 1.136 Z: 9 5.223 1.974 -0.028 0.474 0.750 0.375 CB 1.317 18 residues pruned to eliminate duplicates Z: 9 4.556 1.827 -0.199 0.612 1.000 1.000 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 4.774 1.753 0.527 0.607 1.000 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 9 5.437 2.116 -0.006 0.464 0.750 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 9 5.329 2.085 -0.236 0.578 0.875 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 7 7.306 1.809 0.328 0.486 1.000 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 6 3.000 1.400 0.115 0.449 0.800 0.200 N 1.132 Z: 6 2.339 1.504 0.136 0.346 0.800 0.600 CB 0.904 5 residues pruned to eliminate duplicates 6 1.955 1.353 0.241 0.321 0.800 0.200 CB 0.792 ? Z: 8 4.005 1.501 0.333 0.337 0.857 0.286 N 1.055 8 residues pruned to eliminate duplicates Z: 20 9.191 2.045 -0.092 0.339 0.947 0.474 CB 1.428 20 residues pruned to eliminate duplicates Z: 16 12.085 2.165 0.196 0.337 0.933 0.533 CB 1.543 16 residues pruned to eliminate duplicates Z: 17 11.484 2.123 0.233 0.352 0.938 0.625 CB 1.373 17 residues pruned to eliminate duplicates Z: 18 8.538 2.123 0.019 0.277 0.941 0.529 CB 1.309 18 residues pruned to eliminate duplicates Z: 19 7.820 2.021 0.015 0.266 0.889 0.556 CB 1.321 19 residues pruned to eliminate duplicates Z: 18 11.365 2.042 0.159 0.352 0.941 0.529 CB 1.453 23 residues pruned to eliminate duplicates Z: 6 5.359 1.671 0.286 0.454 1.000 1.000 CB 1.169 Z: 7 7.446 1.736 0.226 0.432 1.000 0.833 N 1.532 Z: 7 13.579 1.647 1.139 0.699 1.000 0.333 CB 1.313 Z: 8 11.684 2.039 0.773 0.403 1.000 0.286 CB 1.353 8 residues pruned to eliminate duplicates Z: 7 6.176 1.720 1.081 0.224 0.833 0.333 CB 1.167 3 residues pruned to eliminate duplicates Z: 6 3.645 1.451 0.267 0.553 0.800 0.400 N 1.053 6 residues pruned to eliminate duplicates 6 1.887 1.336 0.255 0.455 0.800 0.600 CB 0.658 ? Z: 7 2.690 1.380 0.698 0.316 0.667 0.333 N 0.861 7 residues pruned to eliminate duplicates Z: 7 4.506 1.743 0.121 0.499 0.833 0.500 N 1.131 7 residues pruned to eliminate duplicates Z: 6 6.959 1.881 0.112 0.783 1.000 1.000 CB 1.160 6 residues pruned to eliminate duplicates Z: 7 5.367 1.848 -0.020 0.657 1.000 0.833 CB 1.045 7 residues pruned to eliminate duplicates Z: 7 7.272 1.781 0.315 0.670 1.000 0.833 N 1.084 7 residues pruned to eliminate duplicates Z: 11 9.448 1.831 0.488 0.492 0.900 0.600 CB 1.228 7 residues pruned to eliminate duplicates Z: 8 7.305 1.883 0.774 0.675 0.714 0.714 CB 0.984 9 residues pruned to eliminate duplicates Z: 8 9.546 2.027 0.265 0.725 0.857 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 10 11.261 2.013 0.617 0.468 0.778 0.333 CB 1.532 10 residues pruned to eliminate duplicates Z: 9 7.634 1.846 0.164 0.668 0.875 0.625 CB 1.230 10 residues pruned to eliminate duplicates Z: 7 8.556 1.462 0.546 0.761 1.000 0.500 N 1.226 Z: 6 3.788 1.368 0.118 0.702 0.800 0.600 N 1.152 6 residues pruned to eliminate duplicates Z: 6 3.032 1.409 0.334 0.735 1.000 0.800 CB 0.584 6 residues pruned to eliminate duplicates Z: 6 7.221 1.552 0.591 0.474 1.000 0.600 O 1.343 4 residues pruned to eliminate duplicates Z: 7 8.864 1.688 0.434 0.749 1.000 0.667 CB 1.196 7 residues pruned to eliminate duplicates 8 1.960 1.369 0.856 0.485 0.857 0.429 CB 0.345 ? Z: 6 2.959 1.098 0.383 0.717 1.000 0.600 N 0.716 Z: 11 5.219 1.307 0.264 0.819 0.900 0.500 N 0.842 6 residues pruned to eliminate duplicates Z: 9 2.908 1.272 0.084 0.721 0.750 0.375 N 0.814 9 residues pruned to eliminate duplicates Z: 7 4.046 1.850 0.185 0.683 0.667 0.667 N 0.956 4 residues pruned to eliminate duplicates Z: 11 6.553 1.567 0.376 0.693 0.900 0.400 CB 0.894 11 residues pruned to eliminate duplicates Z: 6 6.186 1.872 -0.100 0.778 1.000 0.600 N 1.286 6 residues pruned to eliminate duplicates Z: 12 5.000 1.623 0.167 0.513 0.818 0.364 CB 0.961 12 residues pruned to eliminate duplicates Z: 8 10.715 1.828 0.749 0.708 1.000 0.714 N 1.048 5 residues pruned to eliminate duplicates Z: 8 9.929 1.753 0.761 0.702 0.857 0.857 N 1.180 8 residues pruned to eliminate duplicates Z: 9 3.981 1.710 0.356 0.348 0.625 0.250 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 5.287 1.846 -0.052 0.656 0.875 0.500 CB 1.056 9 residues pruned to eliminate duplicates Z: 8 7.873 1.985 0.200 0.590 1.000 0.571 CB 1.146 8 residues pruned to eliminate duplicates Z: 10 5.980 1.848 0.178 0.510 0.778 0.444 CB 1.165 10 residues pruned to eliminate duplicates Z: 6 4.243 1.751 0.239 0.515 0.800 0.600 CB 1.077 6 residues pruned to eliminate duplicates Z: 6 6.777 1.849 0.208 0.523 1.000 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 7 4.328 1.880 0.111 0.528 0.833 0.667 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 3.704 1.940 -0.052 0.519 0.833 0.667 CB 0.968 7 residues pruned to eliminate duplicates Z: 6 5.897 1.700 0.300 0.339 1.000 0.600 O 1.422 Z: 6 3.529 1.628 0.090 0.352 0.800 0.600 O 1.305 Z: 7 6.255 1.819 0.503 0.835 1.000 0.833 CB 0.699 6 residues pruned to eliminate duplicates Z: 7 8.117 1.791 0.605 0.814 1.000 0.833 CB 0.877 7 residues pruned to eliminate duplicates Z: 6 10.812 1.840 1.043 0.841 1.000 0.800 CB 0.959 6 residues pruned to eliminate duplicates Z: 9 6.656 1.875 0.662 0.631 1.000 0.375 CB 0.668 7 residues pruned to eliminate duplicates Z: 7 8.027 1.787 1.125 0.731 0.833 0.167 CB 0.842 9 residues pruned to eliminate duplicates Z: 8 10.134 1.707 0.502 0.844 1.000 0.857 N 1.111 6 residues pruned to eliminate duplicates Z: 7 4.556 1.776 0.343 0.682 0.833 0.167 N 0.792 7 residues pruned to eliminate duplicates Z: 7 5.520 1.821 0.372 0.751 0.833 0.333 N 0.865 7 residues pruned to eliminate duplicates Z: 6 6.739 2.001 0.173 0.742 0.800 0.800 N 1.292 6 residues pruned to eliminate duplicates Z: 6 6.420 1.969 0.247 0.742 0.800 0.600 N 1.176 6 residues pruned to eliminate duplicates Z: 9 6.588 1.888 0.255 0.557 0.875 0.500 N 1.063 7 residues pruned to eliminate duplicates Z: 8 7.737 1.366 0.935 0.727 0.857 0.429 N 1.052 8 residues pruned to eliminate duplicates Z: 6 3.646 1.936 -0.098 0.323 0.800 0.000 N 1.419 Z: 10 6.368 1.717 0.139 0.685 0.889 0.667 CB 1.030 13 residues pruned to eliminate duplicates Z: 8 10.236 1.717 0.858 0.797 0.857 0.857 CB 1.091 7 residues pruned to eliminate duplicates Z: 7 7.831 1.862 0.153 0.814 0.833 0.833 CB 1.359 7 residues pruned to eliminate duplicates Z: 8 5.833 1.753 0.193 0.499 0.857 0.429 N 1.231 7 residues pruned to eliminate duplicates Z: 8 4.643 1.669 0.132 0.813 0.857 0.571 CB 0.825 9 residues pruned to eliminate duplicates Z: 9 7.864 1.833 0.201 0.809 1.000 0.500 CB 0.964 9 residues pruned to eliminate duplicates Z: 7 2.211 1.322 0.607 0.641 0.667 0.333 N 0.559 Z: 8 7.569 1.416 0.685 0.651 1.000 0.714 CB 1.042 15 residues pruned to eliminate duplicates Z: 7 8.060 1.429 1.031 0.708 1.000 0.833 CB 0.939 7 residues pruned to eliminate duplicates Z: 12 7.568 1.701 0.499 0.295 0.909 0.727 CB 1.238 12 residues pruned to eliminate duplicates Z: 11 8.354 1.789 0.557 0.393 0.800 0.600 N 1.328 12 residues pruned to eliminate duplicates Z: 10 11.455 1.684 0.547 0.669 1.000 0.889 CB 1.254 11 residues pruned to eliminate duplicates Z: 6 6.838 2.030 0.069 0.636 0.800 0.400 N 1.551 6 residues pruned to eliminate duplicates Z: 9 8.903 1.951 0.675 0.502 0.750 0.625 CB 1.283 9 residues pruned to eliminate duplicates Z: 6 2.088 1.719 -0.063 0.294 0.800 0.200 CB 0.912 6 residues pruned to eliminate duplicates 324 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 6 E: 7 F: 8 G: 6 H: 9 I: 10 J: 6 K: 7 L: 6 M: 6 N: 6 O: 8 P: 8 Q: 9 R: 7 S: 7 T: 9 U: 7 V: 8 W: 9 X: 6 Y: 10 Z: 14 Z: 11 Z: 23 Z: 9 Z: 9 Z: 17 Z: 10 Z: 10 Z: 10 Z: 11 Z: 14 CC for partial structure against native data = 8.20 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.515, Connect. = 0.592 for dens.mod. cycle 1 = 0.300, Contrast = 0.596, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6568 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1036 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.831 2.158 0.419 0.253 0.786 0.571 CB 1.303 B: 6 4.580 2.038 -0.198 0.489 0.800 0.800 O 1.583 C: 15 9.141 2.214 0.000 0.433 0.929 0.571 CB 1.273 17 residues pruned to eliminate duplicates D: 15 11.679 2.205 0.066 0.447 1.000 0.714 CB 1.403 12 residues pruned to eliminate duplicates E: 16 9.154 2.122 -0.037 0.400 0.933 0.600 CB 1.376 16 residues pruned to eliminate duplicates F: 9 21.519 2.223 0.743 0.839 0.875 0.500 CA 1.675 G: 15 11.677 2.217 0.097 0.461 0.929 0.643 CB 1.440 16 residues pruned to eliminate duplicates H: 9 7.577 2.036 0.102 0.554 1.000 0.625 CB 1.133 I: 6 9.163 2.050 0.159 0.745 1.000 0.800 CB 1.386 J: 6 5.105 2.125 -0.197 0.857 1.000 1.000 CB 0.986 K: 9 6.782 1.962 0.227 0.530 0.750 0.500 CB 1.290 10 residues pruned to eliminate duplicates L: 9 11.254 1.755 0.598 0.793 1.000 0.625 CB 1.098 5 residues pruned to eliminate duplicates M: 6 8.492 1.835 0.336 0.851 1.000 0.800 CB 1.146 N: 6 4.201 1.789 1.247 0.297 0.600 0.400 N 0.977 O: 7 4.467 1.633 0.525 0.321 0.667 0.500 C 1.339 P: 6 4.058 1.954 0.240 0.477 0.600 0.400 CB 1.278 Q: 9 3.999 1.852 0.419 0.285 0.750 0.375 CB 0.914 R: 9 7.191 1.584 0.287 0.510 1.000 0.625 CB 1.234 S: 6 7.830 1.619 0.533 0.862 1.000 1.000 CB 1.036 T: 6 4.454 1.702 -0.249 0.644 1.000 1.000 O 1.361 7 residues pruned to eliminate duplicates U: 10 4.866 1.950 0.641 0.322 0.667 0.556 CB 0.925 V: 7 9.594 1.671 0.627 0.777 1.000 0.667 N 1.128 W: 6 2.180 1.772 -0.352 0.489 0.800 0.800 CB 1.074 X: 9 6.974 1.692 0.280 0.490 0.875 0.500 CB 1.314 8 residues pruned to eliminate duplicates Y: 10 6.200 1.500 0.137 0.694 1.000 0.667 CB 1.015 7 residues pruned to eliminate duplicates Z: 8 2.371 1.504 0.271 0.236 0.714 0.429 CB 0.892 Z: 8 3.922 1.479 1.534 0.347 0.714 0.571 CB 0.654 Z: 12 2.808 1.552 0.242 0.217 0.636 0.364 CB 0.963 Z: 8 5.011 1.589 0.801 0.450 0.714 0.714 N 0.975 Z: 9 6.861 1.767 0.830 0.275 0.750 0.500 CB 1.290 Z: 11 3.173 1.357 0.298 0.238 0.800 0.600 CB 0.965 Z: 6 9.048 1.729 0.917 0.818 0.800 0.800 CB 1.158 Z: 7 2.290 1.745 0.559 0.352 0.833 0.500 CB 0.484 Z: 6 5.689 1.615 0.529 0.759 0.800 0.600 C 1.023 Z: 9 3.982 1.565 0.597 0.219 0.625 0.500 CB 1.254 Z: 7 2.791 1.481 0.258 0.384 0.667 0.333 CB 1.038 Z: 10 3.942 1.963 0.133 0.255 0.556 0.444 CB 1.409 10 residues pruned to eliminate duplicates Z: 6 3.347 1.751 0.844 0.698 1.000 0.600 CB 0.387 Z: 6 3.291 1.380 0.458 0.497 0.800 0.400 CB 0.918 Z: 6 6.573 1.643 0.785 0.706 0.800 0.600 N 1.039 Z: 11 4.463 1.501 0.530 0.304 0.700 0.400 CB 1.092 Z: 7 2.423 1.486 0.000 0.366 0.833 0.667 CB 0.922 Z: 6 5.703 1.974 0.493 0.452 0.800 0.600 O 1.136 6 residues pruned to eliminate duplicates Z: 6 10.839 2.199 0.479 0.787 0.800 0.400 CB 1.447 6 residues pruned to eliminate duplicates Z: 6 4.201 1.157 0.629 0.816 0.800 0.800 C 0.947 Z: 8 12.835 1.754 0.903 0.756 0.857 0.429 N 1.351 6 residues pruned to eliminate duplicates Z: 7 6.808 1.510 0.563 0.858 1.000 0.833 CB 0.867 Z: 8 5.402 1.851 0.385 0.213 0.857 0.429 N 1.303 Z: 10 3.228 1.567 0.646 0.224 0.667 0.333 CB 0.864 Z: 8 6.783 2.045 0.229 0.574 0.857 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 7.028 1.739 0.518 0.639 0.857 0.714 CB 1.031 4 residues pruned to eliminate duplicates Z: 7 4.106 1.324 0.727 0.352 0.833 0.667 N 1.032 Z: 7 8.368 1.947 0.330 0.595 0.833 0.667 CB 1.446 9 residues pruned to eliminate duplicates Z: 10 5.141 1.903 0.320 0.267 0.778 0.556 CB 1.143 Z: 8 5.979 1.884 0.567 0.308 0.714 0.429 CB 1.325 Z: 7 9.366 1.834 0.419 0.747 0.833 0.667 CB 1.414 Z: 9 4.073 1.730 -0.193 0.406 1.000 0.375 CB 1.138 Z: 6 6.690 1.859 0.129 0.741 1.000 0.800 O 1.148 Z: 10 4.799 1.700 0.364 0.558 0.667 0.444 CB 0.978 11 residues pruned to eliminate duplicates Z: 6 8.467 1.784 1.173 0.819 0.800 0.600 N 0.926 Z: 7 7.188 1.374 0.735 0.784 0.833 0.667 CA 1.150 Z: 8 6.720 1.261 0.583 0.845 1.000 0.714 CB 0.946 Z: 7 4.868 1.724 0.493 0.171 0.833 0.667 CB 1.380 Z: 7 7.553 1.665 0.257 0.550 1.000 0.500 C 1.402 Z: 11 6.134 1.486 0.287 0.622 0.900 0.500 CB 1.004 Z: 7 4.315 1.859 0.709 0.345 0.500 0.167 CB 1.312 Z: 8 5.272 1.540 0.837 0.454 0.714 0.429 CB 1.034 Z: 6 6.917 2.084 0.168 0.700 0.600 0.600 CB 1.765 6 residues pruned to eliminate duplicates Z: 7 8.966 1.697 0.566 0.729 0.833 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 9 6.101 2.129 0.375 0.157 0.875 0.500 CB 1.281 Z: 6 2.913 1.789 0.744 0.291 0.800 0.400 CB 0.660 Z: 6 3.101 1.415 0.596 0.486 0.600 0.600 N 1.039 5 residues pruned to eliminate duplicates Z: 6 2.747 1.460 0.103 0.437 0.800 0.600 N 1.017 Z: 6 3.494 1.621 0.751 0.297 0.800 0.400 N 0.863 6 residues pruned to eliminate duplicates Z: 7 7.826 1.815 0.959 0.368 1.000 0.667 N 1.035 7 residues pruned to eliminate duplicates Z: 7 6.928 1.642 0.309 0.525 1.000 0.333 O 1.284 6 1.696 1.554 0.286 0.466 0.600 0.600 CB 0.655 ? Z: 6 5.499 1.732 0.116 0.773 1.000 0.800 CB 1.000 7 residues pruned to eliminate duplicates Z: 6 2.856 1.503 0.553 0.418 1.000 0.200 N 0.596 Z: 6 6.187 1.556 0.722 0.505 0.800 0.600 N 1.285 Z: 9 6.286 1.810 0.856 0.180 0.750 0.375 N 1.298 Z: 6 3.117 1.580 0.297 0.284 0.800 0.400 O 1.085 Z: 7 12.583 2.395 0.823 0.621 0.667 0.500 N 1.573 7 1.426 1.320 0.443 0.131 0.500 0.500 C 0.967 ? Z: 17 7.905 1.962 0.357 0.331 0.812 0.500 CB 1.100 17 residues pruned to eliminate duplicates Z: 7 2.141 1.822 0.432 0.083 0.500 0.167 N 1.149 Z: 6 3.192 1.138 0.077 0.677 1.000 0.600 N 0.990 Z: 8 2.185 1.832 0.021 0.287 0.429 0.429 N 1.308 Z: 6 5.891 1.548 0.423 0.599 1.000 0.600 N 1.088 Z: 6 2.635 1.302 0.459 0.620 0.600 0.600 CA 0.923 Z: 6 5.649 1.863 0.206 0.521 0.800 0.600 CB 1.376 Z: 6 3.207 1.741 0.226 0.316 1.000 0.600 CB 0.824 Z: 10 3.108 1.339 0.941 0.309 0.667 0.444 CB 0.739 Z: 11 4.653 1.603 -0.081 0.387 1.000 0.600 CB 1.125 7 residues pruned to eliminate duplicates Z: 6 2.528 1.467 0.001 0.400 0.800 0.400 N 1.069 Z: 6 2.975 1.267 0.458 0.399 0.800 0.600 CB 1.002 Z: 9 3.904 1.714 0.450 0.289 0.750 0.375 N 0.939 Z: 10 5.723 1.545 0.655 0.351 0.778 0.556 CB 1.128 8 1.596 1.500 0.102 0.185 0.571 0.286 N 0.931 ? Z: 7 3.979 1.502 0.117 0.454 1.000 0.667 CB 1.016 Z: 6 3.609 1.498 0.443 0.326 0.800 0.600 C 1.131 Z: 7 4.569 1.826 0.715 0.573 0.833 0.667 CB 0.666 8 1.986 1.442 0.200 0.214 0.571 0.429 CB 1.064 ? Z: 8 4.798 1.352 0.904 0.415 0.857 0.571 CB 0.898 6 1.960 1.128 0.697 0.525 0.800 0.600 CB 0.558 ? Z: 7 5.148 1.541 0.770 0.456 0.833 0.667 CB 0.966 Z: 7 2.297 1.646 0.214 0.394 0.667 0.500 CB 0.787 Z: 7 3.732 1.478 0.994 0.299 0.833 0.333 N 0.777 Z: 9 5.699 1.690 0.636 0.384 0.625 0.500 N 1.318 Z: 13 9.518 2.104 0.087 0.522 0.833 0.750 CB 1.411 13 residues pruned to eliminate duplicates Z: 6 2.300 1.165 0.461 0.526 0.800 0.800 O 0.737 6 1.168 1.369 0.129 0.100 0.600 0.200 O 0.938 ? Z: 7 6.899 1.875 0.434 0.825 1.000 0.833 N 0.791 7 1.771 1.457 -0.093 0.248 0.833 0.500 CB 0.878 ? Z: 6 4.397 1.526 0.413 0.557 0.800 0.400 N 1.078 6 residues pruned to eliminate duplicates Z: 9 6.707 1.619 0.705 0.245 0.875 0.250 C 1.319 Z: 6 2.851 1.343 0.633 0.486 1.000 0.600 CB 0.590 Z: 9 2.801 1.709 0.146 0.322 0.625 0.375 CB 0.984 Z: 8 2.192 1.534 0.351 0.257 0.571 0.571 N 0.925 6 1.413 1.632 0.599 0.366 0.600 0.200 CB 0.466 ? Z: 9 6.117 1.849 0.313 0.659 1.000 0.500 CB 0.769 Z: 8 4.688 1.504 0.242 0.425 0.857 0.714 CA 1.195 Z: 11 3.682 1.228 0.454 0.427 0.800 0.400 N 0.880 7 1.957 1.175 0.733 0.299 0.667 0.500 CA 0.737 ? Z: 14 7.242 2.210 -0.123 0.450 0.846 0.615 CB 1.290 14 residues pruned to eliminate duplicates Z: 11 3.488 1.376 0.112 0.342 0.900 0.200 CB 0.952 Z: 9 3.398 1.526 0.621 0.338 0.750 0.375 CB 0.772 Z: 10 2.818 1.313 0.195 0.358 0.667 0.556 O 1.046 Z: 6 2.622 1.485 0.266 0.296 0.800 0.400 N 0.980 Z: 10 5.105 1.422 0.377 0.283 0.889 0.333 N 1.249 8 residues pruned to eliminate duplicates Z: 10 5.034 1.711 0.315 0.332 0.778 0.333 N 1.152 Z: 8 5.663 1.511 0.492 0.458 1.000 0.571 CB 0.991 Z: 7 3.344 1.319 0.742 0.264 0.667 0.500 N 1.167 Z: 6 2.270 1.172 0.308 0.401 1.000 0.800 N 0.735 6 1.225 1.049 0.310 0.415 0.600 0.600 C 0.726 ? Z: 6 4.952 1.282 0.282 0.830 1.000 0.800 O 1.012 Z: 7 4.875 1.658 0.664 0.235 0.833 0.167 CB 1.178 Z: 7 2.950 1.228 0.138 0.432 1.000 0.333 CB 0.924 Z: 6 2.135 1.281 -0.203 0.591 0.800 0.800 CB 1.071 6 1.073 1.467 -0.294 0.100 0.800 0.400 CB 0.965 ? 6 1.497 1.263 0.136 0.288 0.600 0.400 C 0.987 ? Z: 8 3.264 1.703 0.106 0.345 0.714 0.429 CB 1.085 8 residues pruned to eliminate duplicates Z: 6 2.286 1.133 0.357 0.570 0.800 0.600 N 0.777 Z: 8 4.014 1.491 0.539 0.337 0.714 0.429 CB 1.106 Z: 14 6.777 1.679 0.654 0.331 0.692 0.308 CB 1.176 Z: 9 3.439 1.701 -0.012 0.317 0.750 0.250 CB 1.181 Z: 7 3.212 1.460 0.188 0.328 0.833 0.500 N 1.095 Z: 6 3.049 1.767 -0.221 0.443 0.800 0.800 CB 1.313 Z: 8 5.862 1.742 0.112 0.380 1.000 0.429 CB 1.300 Using tripeptides from previous cycle as seeds Z: 7 3.385 1.625 0.306 0.382 0.667 0.333 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 4.248 1.532 0.592 0.653 1.000 1.000 CB 0.675 5 residues pruned to eliminate duplicates Z: 6 3.339 1.360 0.466 0.333 0.800 0.800 O 1.124 6 residues pruned to eliminate duplicates Z: 7 7.632 1.645 0.807 0.319 1.000 0.667 CA 1.279 7 residues pruned to eliminate duplicates Z: 7 4.077 1.314 0.394 0.829 0.833 0.667 N 0.821 Z: 6 4.841 1.433 0.413 0.806 0.800 0.800 N 1.024 6 residues pruned to eliminate duplicates Z: 6 3.267 1.486 0.416 0.254 0.800 0.200 O 1.151 6 residues pruned to eliminate duplicates 7 1.626 1.748 0.566 0.173 0.500 0.500 CB 0.721 ? Z: 6 3.789 1.340 0.557 0.393 0.800 0.600 O 1.137 Z: 6 9.619 1.950 0.261 0.885 1.000 1.000 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 7.081 1.940 0.120 0.709 0.800 0.600 CB 1.507 8 residues pruned to eliminate duplicates Z: 8 8.807 1.790 0.036 0.715 1.000 0.714 N 1.478 7 residues pruned to eliminate duplicates Z: 7 9.029 2.019 -0.065 0.830 1.000 1.000 CB 1.469 7 residues pruned to eliminate duplicates Z: 9 5.970 1.724 0.020 0.564 0.875 0.500 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 2.296 1.339 0.436 0.412 0.800 0.600 CB 0.732 6 residues pruned to eliminate duplicates Z: 7 6.344 1.778 0.065 0.813 1.000 0.833 N 1.042 Z: 8 4.556 1.278 0.214 0.817 0.857 0.571 N 0.983 Z: 6 6.866 1.460 0.180 0.809 1.000 0.800 CB 1.362 6 residues pruned to eliminate duplicates Z: 6 2.659 1.391 0.329 0.546 0.600 0.200 CB 1.026 6 residues pruned to eliminate duplicates Z: 7 3.234 1.312 0.285 0.439 0.833 0.500 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 6.076 1.456 0.925 0.654 1.000 0.600 N 0.840 3 residues pruned to eliminate duplicates Z: 6 2.963 1.328 0.452 0.466 0.800 0.600 O 0.889 6 residues pruned to eliminate duplicates Z: 6 2.258 1.644 0.350 0.141 0.600 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 3.762 1.699 0.024 0.373 1.000 0.400 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 3.523 1.469 0.146 0.302 1.000 0.600 N 1.166 6 residues pruned to eliminate duplicates Z: 9 3.730 1.409 0.573 0.394 0.625 0.500 N 1.064 6 residues pruned to eliminate duplicates Z: 7 3.059 1.180 0.603 0.447 0.833 0.667 O 0.836 5 residues pruned to eliminate duplicates Z: 6 2.961 1.479 0.457 0.297 0.600 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 6 3.679 1.375 0.182 0.422 1.000 0.200 N 1.097 5 residues pruned to eliminate duplicates Z: 8 9.725 1.760 0.662 0.611 0.857 0.429 CB 1.319 7 residues pruned to eliminate duplicates Z: 9 7.227 1.690 0.447 0.675 0.750 0.625 CB 1.186 9 residues pruned to eliminate duplicates Z: 8 7.333 1.697 0.346 0.519 0.857 0.571 CB 1.389 8 residues pruned to eliminate duplicates Z: 7 3.888 1.755 0.515 0.466 0.833 0.500 CB 0.741 Z: 8 8.688 1.529 0.688 0.519 1.000 0.714 CA 1.249 8 residues pruned to eliminate duplicates Z: 6 8.295 1.570 0.584 0.729 1.000 0.600 N 1.214 Z: 7 7.161 1.449 0.616 0.739 0.833 0.500 O 1.210 6 residues pruned to eliminate duplicates Z: 7 5.265 1.468 0.601 0.403 0.833 0.333 N 1.214 7 residues pruned to eliminate duplicates Z: 6 2.980 1.540 0.436 0.371 0.600 0.200 CB 1.153 Z: 7 6.245 1.353 0.657 0.561 1.000 0.167 N 1.071 13 residues pruned to eliminate duplicates Z: 9 20.877 2.294 0.670 0.709 0.875 0.625 CA 1.822 9 residues pruned to eliminate duplicates Z: 9 28.768 2.304 0.797 0.851 1.000 0.875 CA 1.818 9 residues pruned to eliminate duplicates Z: 9 24.191 2.302 0.762 0.780 1.000 0.750 CB 1.647 9 residues pruned to eliminate duplicates Z: 11 19.976 2.026 0.837 0.603 1.000 0.500 CB 1.539 11 residues pruned to eliminate duplicates 6 1.821 1.831 0.664 0.380 0.400 0.200 N 0.759 ? Z: 10 7.687 1.920 1.121 0.552 0.444 0.333 N 1.346 16 residues pruned to eliminate duplicates Z: 7 3.976 1.758 0.171 0.434 0.833 0.167 N 1.013 Z: 6 5.288 1.851 0.074 0.468 0.800 0.400 N 1.536 6 residues pruned to eliminate duplicates Z: 6 5.194 1.953 0.068 0.419 0.800 0.400 CB 1.515 7 residues pruned to eliminate duplicates Z: 6 2.689 1.845 -0.193 0.726 1.000 0.600 CB 0.658 4 residues pruned to eliminate duplicates Z: 6 6.726 1.667 0.468 0.771 0.800 0.600 CB 1.209 4 residues pruned to eliminate duplicates Z: 8 8.691 1.680 0.767 0.777 0.857 0.571 N 1.011 8 residues pruned to eliminate duplicates Z: 9 5.578 1.790 0.310 0.296 0.875 0.625 CB 1.208 9 residues pruned to eliminate duplicates Z: 8 5.939 1.883 0.247 0.464 0.714 0.429 CB 1.388 8 residues pruned to eliminate duplicates Z: 6 7.466 2.044 0.225 0.596 0.800 0.600 CB 1.520 6 residues pruned to eliminate duplicates Z: 7 12.363 1.948 0.973 0.748 0.833 0.667 CB 1.263 8 residues pruned to eliminate duplicates Z: 8 7.726 1.586 0.735 0.746 0.857 0.571 CB 0.993 8 residues pruned to eliminate duplicates Z: 6 3.252 1.395 0.859 0.472 0.800 0.400 N 0.721 Z: 10 7.851 1.629 0.570 0.801 1.000 0.667 CB 0.787 10 residues pruned to eliminate duplicates Z: 11 5.502 1.659 0.457 0.371 0.900 0.200 CB 0.918 11 residues pruned to eliminate duplicates Z: 11 7.333 1.800 0.353 0.518 0.900 0.400 CB 1.039 Z: 7 6.590 1.912 0.589 0.669 0.667 0.500 CB 1.136 7 residues pruned to eliminate duplicates Z: 6 3.644 1.548 0.494 0.284 0.800 0.400 CB 1.124 6 residues pruned to eliminate duplicates Z: 9 3.438 1.662 0.320 0.211 0.875 0.375 CB 0.890 9 residues pruned to eliminate duplicates Z: 7 4.124 1.824 0.117 0.393 0.833 0.000 CB 1.111 7 residues pruned to eliminate duplicates Z: 10 5.976 1.735 0.482 0.553 1.000 0.556 CB 0.736 10 residues pruned to eliminate duplicates Z: 11 11.413 1.923 0.515 0.556 0.900 0.500 CB 1.304 15 residues pruned to eliminate duplicates Z: 9 11.925 1.951 0.362 0.823 1.000 0.750 CB 1.199 9 residues pruned to eliminate duplicates Z: 11 8.365 1.855 0.328 0.533 0.900 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 9 10.605 1.978 0.332 0.693 0.750 0.625 CB 1.591 9 residues pruned to eliminate duplicates Z: 9 9.292 1.983 0.254 0.677 1.000 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 9 8.899 1.748 0.471 0.648 0.750 0.500 CB 1.422 9 residues pruned to eliminate duplicates Z: 10 10.009 1.849 0.361 0.665 0.778 0.556 N 1.464 10 residues pruned to eliminate duplicates Z: 6 6.551 1.696 0.882 0.638 0.600 0.000 O 1.344 6 residues pruned to eliminate duplicates Z: 10 4.058 1.530 0.672 0.291 0.667 0.222 CB 1.003 10 residues pruned to eliminate duplicates Z: 8 6.874 1.799 0.769 0.454 0.714 0.143 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 2.111 1.730 0.441 0.316 0.400 0.200 CB 1.160 Z: 10 7.804 1.851 0.052 0.571 1.000 0.667 CB 1.247 31 residues pruned to eliminate duplicates Z: 7 5.987 1.849 0.255 0.415 1.000 0.667 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 3.155 2.084 -0.105 0.432 1.000 0.800 CB 0.811 6 residues pruned to eliminate duplicates Z: 7 6.029 2.090 0.008 0.488 1.000 0.500 CB 1.183 7 residues pruned to eliminate duplicates Z: 10 6.698 1.908 0.317 0.417 0.889 0.444 CB 1.090 10 residues pruned to eliminate duplicates Z: 6 2.880 1.726 0.792 0.116 0.600 0.400 CB 1.127 6 residues pruned to eliminate duplicates Z: 6 4.293 1.367 0.665 0.475 1.000 0.200 N 0.865 5 residues pruned to eliminate duplicates Z: 8 3.263 1.415 0.113 0.416 0.857 0.714 N 0.998 8 residues pruned to eliminate duplicates Z: 15 10.439 2.214 0.166 0.391 1.000 0.500 CB 1.213 16 residues pruned to eliminate duplicates Z: 8 8.841 2.029 0.493 0.396 0.857 0.571 CB 1.436 8 residues pruned to eliminate duplicates Z: 18 8.656 2.093 0.159 0.374 0.882 0.529 CB 1.122 18 residues pruned to eliminate duplicates Z: 15 9.039 2.272 0.012 0.423 0.786 0.571 CB 1.449 15 residues pruned to eliminate duplicates Z: 15 9.470 2.220 0.052 0.298 0.929 0.500 CB 1.461 14 residues pruned to eliminate duplicates Z: 6 4.988 2.149 0.269 0.297 0.800 0.400 CB 1.283 6 residues pruned to eliminate duplicates Z: 14 9.298 2.289 -0.094 0.429 0.923 0.692 CB 1.450 14 residues pruned to eliminate duplicates Z: 21 9.074 1.982 0.152 0.324 0.750 0.450 CB 1.437 17 residues pruned to eliminate duplicates Z: 7 5.595 1.772 0.656 0.405 0.667 0.500 O 1.290 7 residues pruned to eliminate duplicates Z: 16 13.087 2.193 0.255 0.412 0.867 0.533 CB 1.554 18 residues pruned to eliminate duplicates Z: 8 9.329 2.350 0.327 0.499 0.714 0.286 CB 1.585 9 residues pruned to eliminate duplicates Z: 6 3.436 1.894 0.717 0.324 0.400 0.000 CA 1.435 6 residues pruned to eliminate duplicates Z: 9 7.745 2.149 0.960 0.309 0.625 0.125 CB 1.285 9 residues pruned to eliminate duplicates Z: 9 6.728 1.876 0.565 0.630 0.625 0.375 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 9.419 2.139 0.089 0.827 1.000 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 5.011 2.011 0.524 0.484 0.625 0.250 CB 0.940 9 residues pruned to eliminate duplicates Z: 7 5.004 1.870 0.762 0.648 0.667 0.167 N 0.810 7 residues pruned to eliminate duplicates Z: 9 6.794 1.627 0.276 0.642 0.875 0.625 CB 1.157 9 residues pruned to eliminate duplicates Z: 7 5.985 1.727 0.726 0.724 0.500 0.500 CB 1.340 7 residues pruned to eliminate duplicates Z: 7 5.541 1.623 0.644 0.446 0.833 0.500 CB 1.075 7 residues pruned to eliminate duplicates Z: 7 2.618 1.638 0.033 0.337 0.833 0.333 N 0.905 7 residues pruned to eliminate duplicates Z: 6 3.045 1.255 0.237 0.665 0.800 0.800 CB 0.942 Z: 8 6.451 1.203 0.475 0.843 1.000 0.857 CA 1.023 6 residues pruned to eliminate duplicates Z: 6 4.712 1.182 0.604 0.683 1.000 0.600 N 0.939 6 residues pruned to eliminate duplicates Z: 10 5.358 1.542 0.206 0.366 0.889 0.333 CB 1.247 5 residues pruned to eliminate duplicates Z: 8 4.714 1.170 0.148 0.837 1.000 0.714 C 0.992 8 residues pruned to eliminate duplicates Z: 6 2.305 1.352 0.226 0.595 0.800 0.400 N 0.710 Z: 10 5.574 1.686 0.221 0.609 0.778 0.778 CB 1.046 Z: 10 8.089 1.691 0.281 0.787 0.889 0.889 CB 1.088 21 residues pruned to eliminate duplicates Z: 10 6.294 1.616 0.181 0.732 0.889 0.556 CB 1.004 10 residues pruned to eliminate duplicates Z: 6 4.998 1.855 0.139 0.568 1.000 0.600 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 5.705 1.864 0.399 0.583 1.000 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 7 4.731 1.920 0.508 0.255 0.667 0.500 CB 1.324 Z: 8 5.178 1.919 0.175 0.453 0.714 0.143 CB 1.275 6 residues pruned to eliminate duplicates 6 1.649 1.757 0.766 0.332 0.400 0.200 CB 0.714 ? Z: 10 6.570 1.746 0.585 0.605 0.778 0.556 CB 0.920 9 residues pruned to eliminate duplicates Z: 8 4.184 1.798 0.299 0.594 0.714 0.429 CB 0.867 8 residues pruned to eliminate duplicates Z: 10 5.773 1.742 0.729 0.318 0.778 0.222 CB 1.004 9 residues pruned to eliminate duplicates Z: 8 7.909 1.819 0.441 0.612 0.857 0.429 CB 1.197 10 residues pruned to eliminate duplicates Z: 10 4.234 1.792 0.360 0.406 0.667 0.333 CB 0.959 11 residues pruned to eliminate duplicates Z: 6 9.597 2.017 0.311 0.833 1.000 1.000 CB 1.217 6 residues pruned to eliminate duplicates Z: 6 11.910 2.049 0.464 0.846 1.000 1.000 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 8.238 1.748 0.399 0.812 1.000 0.714 N 0.971 8 residues pruned to eliminate duplicates Z: 9 7.362 1.647 0.688 0.640 0.875 0.375 N 0.939 6 residues pruned to eliminate duplicates Z: 6 8.279 1.893 0.925 0.746 0.800 0.200 N 1.020 6 residues pruned to eliminate duplicates Z: 10 11.716 1.816 0.217 0.722 1.000 0.556 N 1.445 7 residues pruned to eliminate duplicates Z: 7 5.234 1.673 0.068 0.763 0.833 0.833 O 1.136 7 residues pruned to eliminate duplicates Z: 7 6.759 1.738 0.544 0.613 0.833 0.167 O 1.109 7 residues pruned to eliminate duplicates Z: 7 9.548 1.733 0.683 0.789 0.833 0.833 O 1.244 7 residues pruned to eliminate duplicates Z: 6 6.791 1.820 0.260 0.813 0.800 0.800 O 1.261 6 residues pruned to eliminate duplicates Z: 9 7.125 1.869 0.853 0.468 0.625 0.375 CB 1.202 9 residues pruned to eliminate duplicates Z: 6 4.679 2.052 0.027 0.650 0.600 0.600 N 1.439 6 residues pruned to eliminate duplicates Z: 9 7.110 2.078 0.251 0.303 0.875 0.500 CB 1.377 Z: 7 7.753 1.818 0.411 0.593 0.833 0.500 CB 1.355 14 residues pruned to eliminate duplicates Z: 11 9.492 1.514 0.735 0.588 0.900 0.600 O 1.167 11 residues pruned to eliminate duplicates Z: 10 13.038 2.116 0.636 0.408 1.000 0.778 CB 1.383 19 residues pruned to eliminate duplicates Z: 8 8.288 1.797 0.418 0.578 1.000 0.714 CB 1.140 8 residues pruned to eliminate duplicates Z: 19 10.261 1.879 0.658 0.351 0.778 0.444 CB 1.172 19 residues pruned to eliminate duplicates Z: 6 6.639 1.861 0.130 0.686 0.800 0.800 N 1.489 6 residues pruned to eliminate duplicates Z: 13 8.006 1.806 0.456 0.390 0.833 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 7 8.253 2.138 0.089 0.624 1.000 0.500 CB 1.287 7 residues pruned to eliminate duplicates Z: 6 4.508 1.833 0.119 0.490 0.800 0.800 CB 1.241 Z: 6 2.369 1.579 -0.036 0.257 1.000 0.200 N 0.920 Z: 6 3.836 1.777 0.773 0.510 0.800 0.000 CB 0.674 Z: 9 6.513 1.652 0.263 0.620 0.875 0.500 CB 1.127 9 residues pruned to eliminate duplicates Z: 7 5.759 1.722 0.530 0.679 0.833 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 8 6.831 1.763 0.450 0.423 0.857 0.286 CB 1.277 8 residues pruned to eliminate duplicates Z: 9 5.124 1.707 0.257 0.472 0.750 0.250 CB 1.158 10 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 9 D: 10 E: 7 F: 6 G: 7 H: 6 I: 8 J: 11 K: 6 L: 8 M: 7 N: 7 O: 7 P: 8 Q: 9 R: 9 S: 9 T: 8 U: 7 V: 10 W: 9 X: 13 Y: 10 Z: 18 Z: 9 Z: 18 Z: 8 Z: 9 Z: 9 Z: 22 Z: 6 CC for partial structure against native data = 9.05 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.511, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.590, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.613, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6573 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1037 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.508 2.121 0.107 0.760 1.000 0.875 CB 1.136 B: 8 10.324 1.939 0.424 0.730 0.857 0.714 CB 1.340 C: 9 13.440 1.990 0.153 0.769 1.000 0.750 N 1.631 8 residues pruned to eliminate duplicates D: 7 14.180 2.294 0.052 0.863 1.000 0.833 N 1.759 E: 10 4.925 1.657 0.100 0.855 0.889 0.778 CB 0.748 10 residues pruned to eliminate duplicates F: 9 17.933 2.126 0.730 0.713 0.875 0.750 N 1.623 G: 6 8.831 2.174 -0.029 0.679 1.000 0.600 CB 1.586 H: 7 8.424 1.977 0.027 0.680 0.833 0.667 CB 1.722 6 residues pruned to eliminate duplicates I: 8 3.289 1.828 0.383 0.239 0.714 0.571 CB 0.931 J: 10 13.211 2.249 0.190 0.784 0.778 0.556 N 1.647 10 residues pruned to eliminate duplicates K: 6 6.402 1.904 0.256 0.570 0.800 0.400 O 1.398 L: 14 9.816 2.179 0.253 0.274 1.000 0.462 CB 1.289 M: 7 13.923 1.858 1.066 0.864 0.833 0.833 CB 1.304 N: 9 13.932 2.280 0.323 0.720 0.750 0.500 CB 1.784 9 residues pruned to eliminate duplicates O: 8 16.075 2.058 0.343 0.887 1.000 1.000 N 1.585 8 residues pruned to eliminate duplicates P: 6 7.127 2.004 0.458 0.428 0.800 0.600 CB 1.470 Q: 11 4.015 1.566 0.229 0.349 0.700 0.400 CB 1.110 R: 9 20.360 2.389 0.299 0.777 1.000 0.750 CB 1.815 9 residues pruned to eliminate duplicates S: 6 6.843 1.453 0.846 0.542 1.000 0.600 CB 1.095 T: 7 4.548 1.887 0.335 0.248 0.667 0.333 CB 1.477 U: 6 6.093 1.920 0.000 0.809 1.000 1.000 N 1.085 V: 6 6.517 2.073 0.488 0.515 0.800 0.600 N 1.164 7 residues pruned to eliminate duplicates W: 9 7.985 1.949 0.385 0.513 0.750 0.375 CB 1.377 6 residues pruned to eliminate duplicates X: 9 14.044 2.136 0.478 0.761 1.000 0.750 CB 1.247 9 residues pruned to eliminate duplicates Y: 6 4.103 1.624 0.246 0.468 0.800 0.400 CB 1.171 Z: 6 3.530 1.445 0.756 0.519 0.600 0.600 CB 1.018 Z: 6 13.645 2.013 0.809 0.863 1.000 1.000 N 1.229 Z: 11 6.854 1.896 0.303 0.396 0.800 0.600 CB 1.224 10 residues pruned to eliminate duplicates Z: 9 9.488 2.121 0.168 0.853 1.000 0.750 CB 1.001 9 residues pruned to eliminate duplicates Z: 6 6.107 1.377 0.796 0.792 1.000 0.800 N 0.855 Z: 6 12.991 2.200 0.176 0.799 1.000 0.600 CB 1.729 6 residues pruned to eliminate duplicates Z: 17 10.582 2.054 0.296 0.410 0.875 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 7 2.809 1.664 0.313 0.250 0.500 0.333 N 1.400 Z: 8 9.782 1.972 0.441 0.523 1.000 0.714 N 1.272 6 residues pruned to eliminate duplicates Z: 6 7.259 1.924 0.350 0.681 1.000 0.800 CB 1.058 6 1.940 1.284 0.399 0.588 0.600 0.600 CA 0.740 ? Z: 7 3.965 1.969 0.263 0.420 0.667 0.333 N 1.062 Z: 6 5.492 1.799 0.889 0.292 0.800 0.600 CB 1.141 Z: 6 6.195 2.082 0.067 0.639 0.800 0.400 CB 1.367 6 residues pruned to eliminate duplicates Z: 6 2.679 1.927 -0.052 0.295 0.800 0.400 O 1.031 Z: 7 13.427 2.330 0.229 0.847 1.000 0.833 N 1.422 7 residues pruned to eliminate duplicates Z: 6 2.073 1.731 0.305 0.490 0.600 0.600 CB 0.691 Z: 9 10.787 1.688 0.684 0.590 1.000 0.500 N 1.231 Z: 8 6.736 1.887 0.137 0.766 0.857 0.714 CB 1.093 5 residues pruned to eliminate duplicates Z: 10 4.169 1.988 0.165 0.310 0.556 0.222 N 1.333 Z: 9 3.080 1.553 0.139 0.406 0.625 0.250 CB 1.088 Z: 7 7.342 1.564 0.337 0.824 1.000 0.667 CB 1.083 Z: 6 6.298 2.161 0.224 0.645 0.800 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 6 3.007 1.317 0.615 0.460 0.800 0.600 CB 0.823 Z: 6 8.388 1.791 0.154 0.840 1.000 0.800 CB 1.355 6 residues pruned to eliminate duplicates Z: 9 4.926 1.978 0.179 0.279 0.750 0.250 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 3.748 1.644 0.049 0.665 0.800 0.800 CB 1.042 Z: 9 4.858 1.744 0.676 0.216 0.750 0.250 CB 1.094 Z: 6 6.058 1.688 0.398 0.824 1.000 1.000 CB 0.867 Z: 7 8.201 2.164 0.141 0.604 1.000 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 2.513 1.624 0.041 0.391 0.667 0.333 CB 1.021 Z: 10 2.915 1.296 0.420 0.268 0.667 0.222 N 1.032 Z: 15 7.902 1.739 0.381 0.456 0.714 0.357 N 1.288 Z: 12 5.433 1.591 0.400 0.236 0.727 0.545 CB 1.374 Z: 7 7.213 1.791 0.912 0.522 0.833 0.333 N 1.009 Z: 7 4.174 1.572 0.524 0.406 1.000 0.833 O 0.785 Z: 10 3.080 1.510 0.496 0.309 0.667 0.444 CB 0.843 Z: 7 4.947 1.926 -0.037 0.266 1.000 0.500 CB 1.421 8 residues pruned to eliminate duplicates Z: 6 2.842 1.567 0.635 0.258 0.600 0.200 CB 1.091 6 1.583 1.281 0.559 0.389 0.600 0.400 CB 0.664 ? Z: 7 3.339 1.713 0.379 0.410 0.667 0.667 CB 0.952 Z: 6 3.822 1.314 0.694 0.296 1.000 0.800 O 0.965 Z: 6 2.702 1.455 0.420 0.400 0.600 0.600 N 1.083 Z: 6 2.643 1.183 0.593 0.591 0.600 0.400 N 0.958 Z: 9 3.387 1.653 0.497 0.266 0.625 0.250 CB 1.011 5 residues pruned to eliminate duplicates Z: 14 4.869 1.583 0.521 0.351 0.769 0.462 CB 0.856 Z: 8 2.513 1.722 0.001 0.285 0.571 0.429 CB 1.228 Z: 6 2.630 1.380 0.775 0.627 0.800 0.800 CB 0.533 Z: 8 5.315 1.488 0.256 0.823 1.000 0.714 CB 0.812 8 residues pruned to eliminate duplicates 6 1.846 1.455 0.302 0.494 0.600 0.600 N 0.731 ? Z: 9 14.078 2.225 0.174 0.719 1.000 0.500 CB 1.564 9 residues pruned to eliminate duplicates Z: 6 2.415 1.106 0.586 0.793 0.800 0.800 C 0.595 Z: 8 2.104 1.745 -0.235 0.220 0.714 0.571 CB 1.159 Z: 6 4.248 1.738 0.687 0.271 0.800 0.400 CB 1.051 Z: 7 2.197 1.299 0.075 0.261 0.833 0.500 CA 1.013 Z: 7 2.834 1.546 0.778 0.293 0.500 0.333 CB 1.061 Z: 11 3.914 1.803 0.161 0.164 0.700 0.300 CB 1.273 Z: 7 5.182 1.748 0.268 0.696 0.833 0.500 CB 0.957 Z: 6 2.084 1.367 0.308 0.497 0.800 0.400 CB 0.653 Z: 7 2.539 1.587 0.510 0.746 0.833 0.667 CB 0.417 Z: 9 4.399 1.448 0.305 0.437 0.750 0.500 N 1.171 Z: 7 2.186 1.378 1.101 0.230 0.500 0.333 N 0.845 Z: 9 6.799 1.538 0.836 0.615 0.750 0.500 N 1.017 Z: 6 2.269 1.328 1.017 0.298 0.800 0.600 CB 0.593 6 1.359 1.355 0.153 0.482 0.600 0.400 CB 0.661 ? Z: 6 3.149 1.414 0.512 0.352 1.000 0.400 CB 0.773 Z: 6 3.264 1.580 0.420 0.387 0.600 0.400 CB 1.222 Z: 6 2.852 1.473 0.422 0.484 0.800 0.600 CB 0.774 Z: 8 4.479 1.937 0.473 0.354 0.571 0.571 CB 1.216 Z: 9 3.496 1.594 0.542 0.504 0.875 0.500 CB 0.572 Z: 6 9.464 1.967 0.463 0.474 1.000 0.600 CA 1.510 Z: 6 5.024 1.349 0.730 0.688 1.000 0.800 N 0.811 Z: 6 3.671 1.793 0.174 0.541 1.000 0.400 CB 0.749 Z: 8 4.388 1.546 0.432 0.310 0.857 0.714 N 1.080 6 1.972 1.389 0.396 0.298 0.600 0.600 O 0.950 ? Z: 6 2.675 1.221 0.798 0.356 0.800 0.400 CA 0.796 Z: 6 6.446 1.675 0.332 0.748 0.800 0.600 CB 1.294 Z: 6 3.672 1.483 0.187 0.624 0.800 0.400 N 1.038 Z: 7 8.481 1.674 0.729 0.775 0.833 0.833 CB 1.126 Z: 6 3.935 1.585 0.705 0.305 0.800 0.400 N 1.012 Z: 13 6.231 1.895 0.124 0.390 0.833 0.333 CB 1.139 7 residues pruned to eliminate duplicates Z: 18 7.984 2.079 0.099 0.332 0.824 0.412 CB 1.237 18 residues pruned to eliminate duplicates 6 1.986 1.307 -0.004 0.298 0.800 0.800 CB 1.068 ? Z: 6 2.453 1.564 0.588 0.304 0.800 0.800 CB 0.687 Z: 9 2.691 1.680 0.265 0.237 0.500 0.250 O 1.216 6 residues pruned to eliminate duplicates Z: 8 2.271 1.568 0.181 0.391 0.571 0.286 CB 0.911 Z: 6 2.546 1.156 0.648 0.560 0.800 0.600 CA 0.705 Z: 14 4.408 1.446 0.416 0.388 0.769 0.385 N 0.875 Z: 8 15.138 1.794 0.919 0.846 1.000 0.571 O 1.235 6 1.460 1.340 -0.138 0.299 1.000 1.000 CB 0.707 ? Z: 6 7.274 1.627 0.265 0.728 1.000 0.600 CB 1.286 6 residues pruned to eliminate duplicates Z: 7 5.456 1.177 1.163 0.511 1.000 0.333 N 0.866 Z: 9 4.662 1.405 0.388 0.488 0.875 0.500 CA 0.977 Z: 9 2.632 1.351 0.031 0.394 0.875 0.625 O 0.854 Z: 7 3.722 1.605 0.239 0.324 1.000 0.333 CB 0.927 Z: 9 6.632 1.678 0.693 0.678 0.875 0.375 CB 0.801 5 residues pruned to eliminate duplicates Z: 6 5.914 1.665 0.615 0.281 1.000 1.000 N 1.259 Z: 8 2.993 1.547 0.452 0.223 0.714 0.286 CB 0.975 8 residues pruned to eliminate duplicates Z: 8 4.682 1.380 1.529 0.236 0.714 0.429 CB 0.964 Z: 6 2.242 1.657 0.027 0.111 0.800 0.400 CB 1.204 7 residues pruned to eliminate duplicates 8 1.251 1.313 0.539 0.212 0.571 0.429 N 0.575 ? Z: 9 2.678 1.238 0.423 0.462 0.750 0.375 CB 0.745 Z: 16 9.135 1.966 0.200 0.425 0.867 0.533 CB 1.246 16 residues pruned to eliminate duplicates Z: 6 3.336 1.680 0.523 0.398 0.800 0.600 O 0.811 Z: 6 7.559 1.419 1.399 0.629 1.000 0.800 CB 0.880 Z: 7 2.977 1.381 0.375 0.396 0.833 0.333 N 0.857 7 1.489 1.441 0.306 0.224 0.500 0.167 CB 0.893 ? Z: 6 3.581 1.253 0.409 0.420 1.000 0.800 N 0.986 7 1.687 1.435 -0.163 0.345 0.667 0.500 CB 1.018 ? Z: 6 4.642 1.568 0.726 0.524 0.800 0.600 C 0.936 Z: 6 2.421 1.056 0.482 0.426 1.000 0.600 O 0.747 Z: 8 6.290 1.662 0.158 0.465 1.000 0.714 CB 1.280 6 1.101 1.435 0.045 0.297 0.600 0.400 CB 0.688 ? 6 1.038 1.555 0.726 0.449 0.800 0.800 CB 0.228 ? Z: 8 2.297 1.412 0.019 0.330 0.714 0.429 CB 1.018 6 0.932 1.161 0.626 0.298 0.400 0.400 N 0.692 ? 7 1.346 1.599 0.134 0.118 0.667 0.333 CB 0.736 ? Z: 9 2.558 1.274 0.378 0.345 0.875 0.500 N 0.697 6 1.507 1.049 0.393 0.507 0.800 0.600 CB 0.573 ? Using tripeptides from previous cycle as seeds Z: 8 3.548 1.669 0.009 0.328 0.714 0.429 CB 1.346 9 residues pruned to eliminate duplicates Z: 6 2.487 1.256 0.081 0.459 1.000 1.000 N 0.854 Z: 6 5.249 1.493 0.555 0.839 1.000 0.600 CB 0.755 Z: 9 12.268 1.771 0.570 0.773 0.875 0.625 CB 1.401 5 residues pruned to eliminate duplicates Z: 7 9.499 1.603 0.798 0.664 1.000 0.500 CB 1.156 7 residues pruned to eliminate duplicates Z: 7 5.111 1.721 0.737 0.556 0.667 0.333 N 0.992 7 residues pruned to eliminate duplicates Z: 8 2.789 1.615 0.265 0.367 0.714 0.429 CB 0.833 8 residues pruned to eliminate duplicates Z: 8 2.791 1.790 0.478 0.071 0.571 0.143 N 1.221 Z: 6 5.133 1.717 -0.295 0.863 1.000 1.000 N 1.391 Z: 7 4.398 1.584 -0.033 0.783 0.833 0.500 N 1.097 7 residues pruned to eliminate duplicates Z: 6 4.211 1.534 0.192 0.710 0.800 0.400 N 1.064 6 residues pruned to eliminate duplicates Z: 9 4.948 1.764 0.040 0.527 0.750 0.375 O 1.238 10 residues pruned to eliminate duplicates Z: 6 4.690 1.617 0.672 0.268 1.000 0.800 O 1.010 6 residues pruned to eliminate duplicates Z: 6 7.007 2.008 0.903 0.236 0.800 0.600 N 1.392 Z: 10 4.966 1.639 0.611 0.425 0.889 0.333 CB 0.762 16 residues pruned to eliminate duplicates Z: 8 6.329 1.771 0.599 0.366 0.714 0.286 N 1.365 Z: 6 3.537 1.408 0.685 0.406 0.800 0.600 O 0.919 6 residues pruned to eliminate duplicates Z: 6 5.727 1.788 0.488 0.451 0.800 0.600 N 1.266 6 residues pruned to eliminate duplicates Z: 7 4.823 1.410 0.205 0.436 1.000 0.667 N 1.237 Z: 6 3.098 1.439 -0.015 0.431 1.000 0.800 N 1.051 6 residues pruned to eliminate duplicates Z: 9 5.003 1.547 0.180 0.429 1.000 0.625 N 1.043 7 residues pruned to eliminate duplicates Z: 8 3.941 1.271 0.442 0.430 0.857 0.714 CB 1.019 Z: 7 3.965 1.496 0.077 0.390 1.000 0.667 CB 1.128 14 residues pruned to eliminate duplicates Z: 6 5.128 1.689 0.603 0.483 0.800 0.800 N 1.076 Z: 6 6.697 1.672 0.308 0.745 1.000 0.600 N 1.101 6 residues pruned to eliminate duplicates 6 1.947 1.452 0.443 0.830 0.600 0.600 CB 0.521 ? Z: 8 18.113 2.023 0.716 0.822 1.000 0.714 N 1.492 8 residues pruned to eliminate duplicates Z: 8 14.360 2.025 0.329 0.772 1.000 0.857 N 1.586 8 residues pruned to eliminate duplicates Z: 8 14.623 2.026 0.311 0.718 1.000 0.571 N 1.708 8 residues pruned to eliminate duplicates Z: 7 10.358 2.376 -0.014 0.657 0.833 0.667 CB 1.874 7 residues pruned to eliminate duplicates Z: 9 9.333 1.947 -0.001 0.576 1.000 0.625 CB 1.577 9 residues pruned to eliminate duplicates Z: 6 5.940 1.806 0.009 0.805 1.000 0.800 N 1.117 6 residues pruned to eliminate duplicates Z: 9 3.823 1.372 0.367 0.417 0.875 0.500 N 0.897 6 residues pruned to eliminate duplicates Z: 6 8.582 1.583 0.431 0.739 1.000 0.600 N 1.368 6 residues pruned to eliminate duplicates Z: 7 3.693 1.587 0.106 0.537 0.833 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 9 5.067 1.580 0.305 0.458 0.875 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 13 4.823 1.531 0.334 0.368 0.833 0.583 CB 0.943 13 residues pruned to eliminate duplicates 6 1.327 1.255 0.376 0.269 0.800 0.600 N 0.558 ? Z: 11 5.163 1.653 0.785 0.283 0.700 0.400 CB 1.010 10 residues pruned to eliminate duplicates Z: 6 3.701 1.390 0.117 0.472 1.000 0.400 O 1.096 5 residues pruned to eliminate duplicates Z: 6 8.569 1.547 0.829 0.695 1.000 0.200 N 1.134 5 residues pruned to eliminate duplicates Z: 6 2.536 1.462 0.058 0.410 0.800 0.600 CB 1.007 6 residues pruned to eliminate duplicates Z: 6 2.886 1.679 0.430 0.276 0.600 0.600 CB 1.154 6 residues pruned to eliminate duplicates Z: 8 4.265 1.535 0.506 0.337 0.714 0.429 CB 1.167 7 residues pruned to eliminate duplicates 6 1.952 1.390 0.718 0.255 0.600 0.200 O 0.807 ? Z: 6 2.335 1.240 0.490 0.274 0.800 0.600 O 0.913 Z: 9 4.534 1.539 0.418 0.537 1.000 0.625 CB 0.708 8 residues pruned to eliminate duplicates Z: 6 4.018 1.881 0.292 0.397 0.800 0.600 CB 1.031 6 residues pruned to eliminate duplicates Z: 12 5.277 1.560 0.701 0.220 0.727 0.273 N 1.145 12 residues pruned to eliminate duplicates Z: 6 6.411 1.639 0.622 0.420 1.000 0.400 N 1.172 Z: 6 9.761 1.628 0.791 0.662 1.000 0.800 N 1.289 6 residues pruned to eliminate duplicates Z: 7 2.362 1.541 0.446 0.232 0.667 0.167 O 0.887 Z: 6 7.607 1.695 0.683 0.785 1.000 0.600 N 0.928 Z: 9 16.985 2.322 0.212 0.759 1.000 0.500 N 1.696 9 residues pruned to eliminate duplicates Z: 6 6.861 2.411 0.377 0.396 0.600 0.400 CB 1.719 6 residues pruned to eliminate duplicates Z: 9 22.047 2.305 0.607 0.630 1.000 0.625 CB 1.862 10 residues pruned to eliminate duplicates Z: 10 17.649 2.240 0.145 0.820 1.000 0.556 N 1.739 10 residues pruned to eliminate duplicates Z: 9 22.889 2.355 0.585 0.748 1.000 0.875 CB 1.737 9 residues pruned to eliminate duplicates Z: 8 4.392 1.992 0.391 0.278 0.571 0.429 CB 1.348 8 residues pruned to eliminate duplicates Z: 8 2.788 1.679 0.442 0.297 0.714 0.143 N 0.764 Z: 7 6.610 1.690 0.426 0.698 0.833 0.500 N 1.122 5 residues pruned to eliminate duplicates Z: 7 8.684 1.821 0.408 0.779 1.000 0.500 N 1.082 7 residues pruned to eliminate duplicates Z: 7 3.997 1.859 -0.053 0.240 1.000 0.333 CB 1.253 7 residues pruned to eliminate duplicates Z: 9 6.671 1.827 0.053 0.624 0.875 0.375 CB 1.247 8 residues pruned to eliminate duplicates Z: 9 5.890 1.710 0.432 0.610 0.625 0.375 N 1.226 9 residues pruned to eliminate duplicates Z: 10 5.605 1.754 0.284 0.462 0.778 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 10 13.636 1.965 0.219 0.753 1.000 0.889 CB 1.515 9 residues pruned to eliminate duplicates Z: 10 12.667 1.884 0.400 0.801 1.000 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 11.864 2.027 0.793 0.669 0.857 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 7 6.353 2.192 0.729 0.475 0.667 0.500 CB 1.052 7 residues pruned to eliminate duplicates Z: 11 6.011 1.862 0.135 0.508 1.000 0.600 CB 0.892 11 residues pruned to eliminate duplicates Z: 12 7.509 1.881 -0.004 0.635 0.909 0.818 CB 1.171 12 residues pruned to eliminate duplicates Z: 10 7.708 1.812 0.360 0.685 0.778 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 11 7.860 1.932 0.188 0.675 0.900 0.600 CB 1.024 12 residues pruned to eliminate duplicates Z: 11 10.891 1.930 0.370 0.691 1.000 0.300 CB 1.094 11 residues pruned to eliminate duplicates Z: 7 11.753 1.849 1.042 0.804 0.667 0.000 N 1.462 7 residues pruned to eliminate duplicates Z: 10 10.520 2.062 0.122 0.774 1.000 0.556 CB 1.190 10 residues pruned to eliminate duplicates Z: 6 7.293 1.884 0.355 0.466 1.000 0.400 CB 1.322 Z: 6 7.042 1.956 0.549 0.379 1.000 0.600 CB 1.184 Z: 6 6.531 1.466 0.578 0.753 1.000 0.600 CB 1.008 3 residues pruned to eliminate duplicates Z: 6 2.676 1.666 0.209 0.295 0.600 0.200 CB 1.246 6 residues pruned to eliminate duplicates Z: 15 12.113 2.205 0.225 0.349 0.929 0.500 CB 1.519 15 residues pruned to eliminate duplicates Z: 7 6.558 1.953 0.535 0.346 1.000 0.667 CB 1.057 7 residues pruned to eliminate duplicates Z: 16 10.415 2.158 0.131 0.346 1.000 0.533 CB 1.302 16 residues pruned to eliminate duplicates Z: 17 11.241 2.096 0.306 0.430 0.938 0.500 CB 1.178 17 residues pruned to eliminate duplicates Z: 6 7.867 2.058 0.383 0.448 1.000 0.800 CB 1.303 6 residues pruned to eliminate duplicates Z: 16 9.715 2.184 0.082 0.453 0.800 0.400 CB 1.391 16 residues pruned to eliminate duplicates Z: 20 9.666 1.957 0.259 0.269 0.842 0.579 CB 1.390 20 residues pruned to eliminate duplicates Z: 16 10.393 2.123 0.256 0.355 0.867 0.400 CB 1.358 16 residues pruned to eliminate duplicates Z: 13 12.159 2.351 0.233 0.387 0.917 0.750 CB 1.489 15 residues pruned to eliminate duplicates Z: 7 7.073 1.955 0.568 0.606 0.667 0.333 CB 1.277 Z: 6 6.217 1.692 0.833 0.398 1.000 0.400 CB 0.999 Z: 6 5.957 1.795 0.114 0.714 1.000 0.800 CB 1.097 3 residues pruned to eliminate duplicates Z: 9 5.778 1.948 -0.285 0.787 0.875 0.625 CB 1.304 12 residues pruned to eliminate duplicates Z: 8 5.279 1.790 0.518 0.645 0.857 0.714 CB 0.748 Z: 8 7.502 1.311 0.446 0.815 1.000 0.857 O 1.137 Z: 7 3.893 1.330 0.363 0.715 0.833 0.500 O 0.866 7 residues pruned to eliminate duplicates Z: 8 4.091 1.477 0.269 0.484 0.714 0.714 C 1.174 8 residues pruned to eliminate duplicates Z: 7 7.460 1.451 0.572 0.829 1.000 0.667 N 1.004 7 residues pruned to eliminate duplicates Z: 7 4.212 1.377 0.149 0.777 0.833 0.833 N 1.020 7 residues pruned to eliminate duplicates 6 0.933 1.167 0.315 0.383 0.800 0.600 CB 0.385 ? Z: 6 3.514 1.521 0.406 0.537 1.000 0.400 N 0.708 6 residues pruned to eliminate duplicates Z: 7 2.907 1.837 0.213 0.607 0.667 0.333 N 0.721 7 residues pruned to eliminate duplicates Z: 6 2.609 1.632 0.287 0.811 0.800 0.800 N 0.530 6 residues pruned to eliminate duplicates Z: 10 6.577 1.777 0.583 0.567 0.889 0.778 CB 0.822 7 residues pruned to eliminate duplicates Z: 7 8.087 1.939 0.190 0.703 1.000 0.833 CB 1.189 7 residues pruned to eliminate duplicates Z: 13 7.148 1.601 0.285 0.544 0.917 0.333 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 8.103 1.862 0.270 0.759 1.000 0.833 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 2.709 1.609 0.484 0.435 0.600 0.200 CB 0.905 Z: 6 4.481 1.779 0.667 0.474 0.800 0.400 CB 0.867 8 residues pruned to eliminate duplicates Z: 10 5.287 1.733 0.160 0.558 0.667 0.444 CB 1.243 7 residues pruned to eliminate duplicates Z: 8 6.657 1.905 0.373 0.605 0.714 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 8 6.611 1.865 0.264 0.525 0.857 0.286 CB 1.207 8 residues pruned to eliminate duplicates Z: 7 3.410 1.818 0.610 0.217 0.667 0.333 CB 0.995 6 residues pruned to eliminate duplicates Z: 7 4.190 1.683 0.684 0.464 0.833 0.333 CB 0.751 7 residues pruned to eliminate duplicates Z: 7 8.126 2.117 0.382 0.534 0.833 0.667 CB 1.315 Z: 8 12.933 1.884 0.524 0.820 1.000 0.857 N 1.289 7 residues pruned to eliminate duplicates Z: 8 9.475 1.848 0.278 0.804 1.000 0.714 N 1.162 8 residues pruned to eliminate duplicates Z: 9 9.912 1.733 0.412 0.772 1.000 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 13 5.494 1.792 0.527 0.370 0.583 0.583 N 1.142 13 residues pruned to eliminate duplicates Z: 6 4.691 1.547 0.400 0.521 0.800 0.600 O 1.185 Z: 7 4.928 1.647 0.706 0.680 0.667 0.333 O 0.910 11 residues pruned to eliminate duplicates Z: 6 9.065 1.718 0.238 0.789 1.000 1.000 CB 1.479 6 residues pruned to eliminate duplicates 6 1.593 1.470 0.166 0.247 0.800 0.400 CB 0.696 ? Z: 8 2.634 1.934 0.076 0.355 0.714 0.143 CB 0.783 6 residues pruned to eliminate duplicates Z: 6 7.260 2.067 0.354 0.653 1.000 0.400 CB 1.005 6 residues pruned to eliminate duplicates Z: 14 6.942 1.870 0.415 0.265 0.846 0.538 CB 1.123 16 residues pruned to eliminate duplicates Z: 7 8.778 1.967 0.711 0.514 1.000 0.833 CB 1.050 7 residues pruned to eliminate duplicates Z: 16 7.492 1.912 0.456 0.298 0.800 0.467 CB 1.088 20 residues pruned to eliminate duplicates Z: 6 6.540 1.754 0.253 0.683 0.800 0.400 CB 1.407 6 residues pruned to eliminate duplicates Z: 13 5.207 1.888 0.290 0.277 0.750 0.333 CB 1.059 13 residues pruned to eliminate duplicates Z: 15 7.289 1.928 0.471 0.313 0.786 0.357 CB 1.076 15 residues pruned to eliminate duplicates Z: 10 5.307 1.565 0.350 0.238 0.889 0.333 CB 1.277 311 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 6 E: 8 F: 9 G: 8 H: 6 I: 6 J: 6 K: 9 L: 6 M: 10 N: 6 O: 8 P: 6 Q: 8 R: 6 S: 13 T: 10 U: 6 V: 8 W: 13 X: 9 Y: 14 Z: 15 Z: 11 Z: 8 Z: 20 Z: 6 Z: 7 Z: 17 Z: 9 Z: 17 CC for partial structure against native data = 9.03 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.508, Connect. = 0.589 for dens.mod. cycle 1 = 0.300, Contrast = 0.583, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.611, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.667 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.677 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6546 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1046 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.931 2.215 -0.339 0.872 1.000 1.000 CA 1.765 B: 8 11.049 2.024 0.408 0.809 0.857 0.429 CB 1.306 6 residues pruned to eliminate duplicates C: 9 10.943 1.928 0.094 0.794 1.000 0.750 O 1.417 5 residues pruned to eliminate duplicates D: 6 5.045 1.836 0.511 0.599 0.600 0.400 O 1.233 E: 9 24.302 2.216 0.780 0.797 0.875 0.750 N 1.919 F: 9 16.385 2.194 0.473 0.774 0.875 0.625 N 1.607 8 residues pruned to eliminate duplicates G: 8 6.504 2.260 -0.103 0.764 1.000 1.000 CB 0.960 H: 9 16.141 2.074 0.518 0.820 0.875 0.750 CA 1.569 9 residues pruned to eliminate duplicates I: 14 11.176 2.237 0.184 0.306 1.000 0.385 CB 1.452 J: 6 7.301 1.689 0.624 0.800 0.800 0.600 N 1.145 6 residues pruned to eliminate duplicates K: 15 8.121 2.198 0.081 0.276 0.857 0.429 CB 1.373 15 residues pruned to eliminate duplicates L: 6 10.743 1.896 0.334 0.845 1.000 0.800 N 1.411 M: 17 6.926 1.723 0.336 0.275 0.812 0.312 CB 1.195 N: 13 9.839 2.287 0.107 0.288 1.000 0.500 CB 1.423 13 residues pruned to eliminate duplicates O: 6 5.981 1.273 0.888 0.817 1.000 0.800 CB 0.845 P: 7 3.910 1.357 0.452 0.398 1.000 0.667 N 0.901 Q: 6 8.676 1.750 0.566 0.543 1.000 0.600 O 1.356 R: 9 5.297 1.748 0.492 0.476 0.750 0.500 CB 0.981 S: 6 5.041 1.510 0.344 0.489 1.000 0.800 CA 1.123 6 residues pruned to eliminate duplicates T: 6 10.542 1.912 0.718 0.833 1.000 0.600 N 1.077 U: 6 15.256 1.998 1.317 0.730 0.800 0.400 N 1.497 V: 13 8.802 2.004 0.182 0.473 0.750 0.417 CB 1.470 W: 7 2.436 1.578 1.173 0.257 0.500 0.333 CB 0.766 X: 7 5.241 1.796 0.321 0.657 0.667 0.667 CB 1.170 Y: 9 4.786 2.039 -0.027 0.456 0.875 0.250 CB 1.019 Z: 7 3.902 1.696 -0.009 0.769 1.000 0.667 N 0.747 Z: 6 6.379 1.675 0.608 0.681 0.800 0.400 O 1.121 Z: 6 4.727 1.296 0.608 0.774 1.000 0.800 N 0.796 Z: 7 8.643 1.924 0.047 0.826 1.000 1.000 CB 1.320 Z: 6 3.930 2.067 0.246 0.479 0.800 0.400 CB 0.871 9 residues pruned to eliminate duplicates Z: 6 7.411 1.705 0.745 0.755 1.000 0.400 CB 0.888 Z: 10 3.336 1.692 0.253 0.285 0.556 0.222 CB 1.203 Z: 6 5.106 1.817 0.412 0.620 0.800 0.600 N 0.993 6 residues pruned to eliminate duplicates Z: 8 4.260 1.643 -0.103 0.626 1.000 0.429 N 0.971 8 residues pruned to eliminate duplicates Z: 9 17.300 2.186 0.401 0.847 1.000 0.750 CB 1.483 Z: 7 6.987 1.823 0.475 0.806 0.833 0.667 CB 0.974 Z: 6 5.987 1.468 0.395 0.808 1.000 0.800 CB 0.999 6 residues pruned to eliminate duplicates Z: 8 7.997 1.756 0.603 0.712 0.857 0.857 CA 1.034 8 residues pruned to eliminate duplicates Z: 15 12.583 2.204 0.078 0.459 0.929 0.500 CB 1.589 14 residues pruned to eliminate duplicates Z: 8 2.250 1.602 0.158 0.290 0.714 0.571 CB 0.813 Z: 7 8.726 1.376 0.812 0.864 1.000 0.833 N 1.047 Z: 6 5.240 1.618 0.172 0.727 0.800 0.800 O 1.259 Z: 8 6.301 1.865 0.225 0.529 1.000 0.571 CB 1.013 9 residues pruned to eliminate duplicates Z: 6 2.928 1.614 0.145 0.350 0.800 0.400 CB 1.042 Z: 7 3.846 1.568 0.135 0.773 0.833 0.500 N 0.832 7 residues pruned to eliminate duplicates Z: 10 7.533 1.530 0.433 0.685 0.889 0.667 N 1.088 Z: 11 4.979 1.952 0.046 0.440 0.800 0.400 CB 1.026 Z: 7 2.987 1.596 0.550 0.284 0.667 0.500 CB 0.943 Z: 6 7.336 1.868 0.126 0.787 1.000 0.800 O 1.212 Z: 15 14.927 2.203 0.403 0.392 1.000 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 7 6.602 1.539 0.958 0.452 0.833 0.500 CB 1.127 6 1.870 1.852 -0.140 0.493 0.600 0.400 CB 0.882 ? Z: 6 2.667 1.821 0.419 0.394 0.400 0.200 N 1.291 Z: 6 6.522 1.987 -0.015 0.670 1.000 0.600 N 1.273 Z: 12 3.393 1.549 0.738 0.220 0.636 0.364 CB 0.830 Z: 18 5.120 1.647 0.411 0.219 0.765 0.235 CB 0.971 14 residues pruned to eliminate duplicates Z: 7 6.977 1.706 0.257 0.703 0.833 0.667 N 1.325 Z: 14 4.968 1.710 0.258 0.254 0.692 0.308 CB 1.227 Z: 7 3.477 1.623 0.829 0.284 0.667 0.333 CB 0.914 Z: 6 3.587 1.880 0.745 0.444 0.800 0.400 CB 0.647 Z: 8 5.703 1.837 -0.256 0.864 1.000 1.000 CB 1.157 Z: 7 4.500 1.418 0.315 0.736 0.833 0.833 CB 0.956 7 residues pruned to eliminate duplicates Z: 8 3.189 1.595 0.357 0.488 0.714 0.286 CB 0.789 Z: 7 5.398 1.180 0.696 0.771 1.000 0.667 O 0.866 Z: 6 3.282 1.399 0.514 0.685 0.800 0.600 N 0.731 Z: 14 6.615 2.088 0.179 0.470 0.846 0.769 CB 0.908 14 residues pruned to eliminate duplicates Z: 8 7.622 1.906 0.373 0.680 0.857 0.429 CB 1.088 Z: 6 4.652 1.816 0.970 0.355 0.600 0.600 N 1.134 Z: 6 4.116 1.557 0.269 0.405 0.800 0.400 CA 1.286 Z: 6 3.356 1.414 0.580 0.585 0.600 0.200 N 1.032 6 1.768 1.795 0.095 0.299 0.800 0.400 CB 0.629 ? Z: 8 8.129 1.916 0.611 0.796 0.714 0.714 CB 1.076 7 residues pruned to eliminate duplicates 8 1.806 1.515 0.047 0.214 0.714 0.286 CB 0.844 ? 6 1.048 1.463 -0.365 0.288 0.800 0.600 CB 0.801 ? Z: 7 5.922 1.541 0.542 0.548 0.833 0.500 CA 1.166 Z: 7 7.695 1.665 0.446 0.682 0.833 0.500 CB 1.325 8 residues pruned to eliminate duplicates Z: 6 3.700 1.494 0.523 0.285 1.000 0.400 N 0.927 Z: 8 2.669 1.541 0.285 0.276 0.714 0.571 CB 0.920 6 1.519 1.614 0.131 0.759 1.000 0.800 CB 0.296 ? 6 1.194 1.590 0.550 0.308 0.400 0.400 O 0.671 ? Z: 6 2.378 1.328 0.290 0.553 0.800 0.600 CB 0.737 Z: 6 5.142 1.415 0.844 0.425 0.800 0.400 CB 1.191 Z: 7 2.591 1.215 0.812 0.249 0.667 0.333 CA 0.962 Z: 7 4.737 1.755 0.164 0.536 1.000 0.333 CB 0.914 6 residues pruned to eliminate duplicates Z: 8 3.396 1.416 0.245 0.400 0.714 0.571 CB 1.133 Z: 7 3.879 1.839 0.205 0.350 0.833 0.500 CB 1.009 Z: 6 7.076 1.542 0.887 0.476 0.800 0.200 N 1.394 6 1.584 1.323 0.716 0.359 0.800 0.400 CB 0.454 ? Z: 7 2.689 1.790 0.231 0.279 0.667 0.500 CB 0.960 7 residues pruned to eliminate duplicates 7 1.934 1.424 0.252 0.289 0.667 0.333 CB 0.843 ? Z: 9 3.520 1.723 0.381 0.227 0.625 0.625 CB 1.151 Z: 8 3.412 1.572 0.317 0.274 0.857 0.429 CB 0.939 6 1.279 1.270 0.514 0.515 0.600 0.600 CB 0.489 ? Z: 6 2.321 1.329 0.735 0.384 0.600 0.400 CB 0.849 Z: 6 10.415 2.048 0.511 0.690 1.000 0.400 CB 1.265 Z: 7 3.712 1.390 0.563 0.351 1.000 0.667 CB 0.820 Z: 6 3.895 1.363 0.333 0.494 1.000 0.800 N 0.965 Z: 8 7.761 1.425 0.455 0.717 1.000 0.714 N 1.163 Z: 6 2.367 1.679 0.076 0.298 0.600 0.400 O 1.224 6 1.255 1.197 0.424 0.330 0.600 0.400 N 0.661 ? 7 1.638 1.144 0.321 0.551 0.500 0.500 C 0.841 ? Z: 6 3.978 1.310 0.545 0.616 1.000 0.400 CB 0.788 7 residues pruned to eliminate duplicates 7 1.193 1.226 0.435 0.259 0.500 0.333 O 0.729 ? 6 1.718 1.743 0.432 0.100 0.600 0.200 CB 0.855 ? Z: 16 12.704 2.080 0.293 0.420 0.867 0.600 CB 1.528 16 residues pruned to eliminate duplicates Z: 7 4.531 1.982 0.298 0.362 0.833 0.333 CB 1.000 Z: 7 2.572 1.384 0.288 0.285 0.667 0.500 N 1.126 6 1.978 1.388 0.491 0.296 0.600 0.400 CB 0.895 ? Z: 7 5.225 2.152 0.331 0.537 0.667 0.333 CB 1.077 Z: 8 6.231 1.958 0.145 0.656 0.857 0.286 N 1.061 Z: 8 3.263 1.594 0.303 0.453 1.000 0.571 CB 0.623 Z: 6 2.782 1.598 0.201 0.299 1.000 0.600 CB 0.812 Z: 6 8.911 1.829 0.849 0.575 0.800 0.400 N 1.370 6 residues pruned to eliminate duplicates Z: 8 3.881 1.741 0.224 0.381 0.714 0.286 CB 1.094 Z: 14 6.517 2.000 0.179 0.317 0.923 0.615 CB 1.017 14 residues pruned to eliminate duplicates Z: 6 4.718 2.034 0.437 0.288 0.800 0.800 CB 1.144 Z: 7 2.215 1.559 0.684 0.406 0.667 0.500 CB 0.571 Z: 7 9.295 2.037 0.659 0.566 0.833 0.500 N 1.265 7 residues pruned to eliminate duplicates 6 0.571 1.281 -0.274 0.121 0.800 0.200 CB 0.553 ? Z: 6 2.321 1.218 0.448 0.373 1.000 0.400 O 0.674 Z: 8 4.180 1.406 0.694 0.466 0.571 0.429 O 1.203 Z: 8 3.183 1.613 0.180 0.387 0.857 0.714 CB 0.831 6 1.751 1.564 0.279 0.316 1.000 0.600 CB 0.479 ? Z: 8 2.286 1.371 0.196 0.274 0.714 0.286 CB 0.952 7 1.595 1.076 0.755 0.329 0.833 0.667 CB 0.499 ? Z: 8 3.139 1.783 0.983 0.299 0.571 0.286 CB 0.735 Z: 7 4.525 1.461 0.847 0.699 0.667 0.667 O 0.856 Z: 8 3.131 1.417 0.521 0.352 0.714 0.286 CB 0.903 Z: 8 2.778 1.309 1.145 0.209 0.857 0.429 N 0.616 Z: 7 3.059 1.542 0.627 0.234 0.667 0.333 CB 1.017 Z: 7 3.767 1.454 0.599 0.406 0.667 0.500 CB 1.096 6 0.974 1.214 0.007 0.349 0.600 0.400 CB 0.700 ? Z: 8 3.130 1.511 0.382 0.628 0.857 0.571 CB 0.586 Z: 6 3.142 1.438 0.970 0.147 0.600 0.200 O 1.278 Z: 6 2.098 1.877 0.330 0.417 0.600 0.400 CB 0.683 Z: 6 2.269 1.351 0.754 0.335 0.600 0.600 CB 0.855 Z: 9 4.749 1.704 0.359 0.337 0.750 0.375 CB 1.154 Z: 6 2.642 1.257 0.403 0.440 0.800 0.400 N 0.891 Z: 11 8.013 1.729 0.314 0.508 1.000 0.500 CB 1.106 12 residues pruned to eliminate duplicates Z: 18 5.635 1.519 0.331 0.306 0.882 0.412 CB 0.950 8 residues pruned to eliminate duplicates Z: 10 6.166 1.758 0.190 0.646 0.889 0.333 CB 0.964 Z: 7 2.465 1.542 0.526 0.234 0.500 0.333 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 2.479 1.230 0.156 0.522 0.800 0.400 CB 0.953 Z: 12 3.700 1.449 0.521 0.207 0.727 0.455 CB 0.985 Z: 6 2.282 1.060 0.155 0.550 1.000 0.600 CB 0.793 7 0.988 1.338 -0.069 0.242 0.667 0.333 CB 0.655 ? Z: 6 3.585 2.103 0.030 0.763 1.000 1.000 CB 0.586 8 residues pruned to eliminate duplicates Z: 13 4.797 1.418 0.516 0.245 0.833 0.250 O 1.038 Z: 11 2.948 1.356 1.223 0.188 0.600 0.600 CB 0.749 Z: 7 3.326 1.321 0.283 0.401 0.833 0.333 CB 1.067 Z: 7 2.538 1.351 0.283 0.354 1.000 0.667 N 0.700 6 1.941 1.259 0.603 0.296 0.600 0.400 N 0.900 ? Z: 6 2.664 1.312 0.528 0.324 0.800 0.600 CB 0.901 Z: 14 5.665 1.370 0.730 0.411 0.692 0.308 CB 1.051 Using tripeptides from previous cycle as seeds Z: 11 4.868 1.502 0.517 0.450 0.900 0.400 CB 0.790 Z: 11 9.746 1.704 0.802 0.750 0.700 0.700 CB 1.147 Z: 9 15.809 1.903 0.747 0.867 1.000 0.750 CB 1.230 18 residues pruned to eliminate duplicates Z: 7 12.748 1.995 1.100 0.848 0.833 0.500 CB 1.106 7 residues pruned to eliminate duplicates Z: 9 10.594 1.982 1.151 0.641 0.750 0.500 CB 1.026 Z: 8 19.166 2.012 1.054 0.867 1.000 0.571 CB 1.282 25 residues pruned to eliminate duplicates Z: 8 15.486 2.046 0.908 0.840 0.857 0.714 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 6.437 1.485 0.540 0.774 1.000 0.833 N 0.902 6 residues pruned to eliminate duplicates Z: 7 5.938 1.559 0.671 0.642 1.000 0.667 CB 0.815 7 residues pruned to eliminate duplicates Z: 8 4.279 1.468 0.756 0.273 1.000 0.571 N 0.812 8 residues pruned to eliminate duplicates Z: 7 3.045 1.215 0.677 0.210 0.833 0.500 C 1.032 Z: 10 3.905 1.332 0.392 0.470 0.889 0.444 CB 0.814 18 residues pruned to eliminate duplicates Z: 10 5.997 1.949 0.170 0.273 0.778 0.222 CB 1.458 10 residues pruned to eliminate duplicates Z: 13 5.721 1.753 0.436 0.280 0.833 0.417 CB 1.009 13 residues pruned to eliminate duplicates Z: 7 6.123 1.953 0.342 0.383 0.833 0.667 CB 1.297 7 residues pruned to eliminate duplicates Z: 6 4.463 2.165 0.240 0.410 0.600 0.200 CB 1.361 6 residues pruned to eliminate duplicates Z: 11 5.566 1.473 0.538 0.383 0.800 0.700 CB 1.100 Z: 6 2.867 1.661 -0.258 0.437 1.000 0.600 N 1.110 6 residues pruned to eliminate duplicates Z: 7 3.362 1.706 -0.020 0.349 0.833 0.500 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 3.018 1.372 0.280 0.594 0.800 0.400 N 0.879 Z: 8 4.917 1.443 0.343 0.663 0.857 0.429 CB 0.962 6 residues pruned to eliminate duplicates Z: 7 3.565 1.300 0.702 0.786 0.500 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 7.577 1.867 0.288 0.581 0.857 0.571 N 1.285 5 residues pruned to eliminate duplicates Z: 7 8.931 1.928 0.280 0.704 0.833 0.667 CB 1.472 7 residues pruned to eliminate duplicates Z: 10 9.322 1.579 0.646 0.740 0.889 0.333 CB 1.085 9 residues pruned to eliminate duplicates Z: 6 6.072 1.740 0.369 0.797 0.800 0.600 N 1.099 6 residues pruned to eliminate duplicates Z: 6 6.387 1.769 -0.074 0.850 1.000 0.600 N 1.292 6 residues pruned to eliminate duplicates Z: 6 2.398 1.485 0.037 0.257 0.800 0.600 CB 1.149 Z: 6 3.680 1.315 0.487 0.459 1.000 0.800 N 0.877 Z: 8 5.751 1.465 0.315 0.526 1.000 0.857 CB 1.100 5 residues pruned to eliminate duplicates Z: 6 6.139 1.767 0.780 0.683 1.000 0.400 CB 0.738 Z: 6 6.173 1.901 0.258 0.731 0.800 0.600 CB 1.172 Z: 6 15.213 1.918 0.931 0.766 1.000 1.000 CB 1.451 12 residues pruned to eliminate duplicates Z: 7 14.631 2.003 0.523 0.808 1.000 0.833 CB 1.497 14 residues pruned to eliminate duplicates Z: 7 17.762 2.422 0.370 0.783 1.000 0.667 CB 1.703 12 residues pruned to eliminate duplicates Z: 8 17.813 2.228 0.564 0.815 0.857 0.857 N 1.715 9 residues pruned to eliminate duplicates Z: 7 24.609 2.302 0.789 0.756 1.000 0.500 N 1.943 7 residues pruned to eliminate duplicates Z: 8 14.571 2.325 0.264 0.760 0.857 0.714 N 1.735 8 residues pruned to eliminate duplicates Z: 8 10.870 2.080 0.390 0.651 0.857 0.571 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 3.649 1.504 0.504 0.418 0.571 0.286 N 1.162 8 residues pruned to eliminate duplicates Z: 6 4.319 1.546 0.430 0.632 0.600 0.400 N 1.286 6 residues pruned to eliminate duplicates Z: 6 2.981 1.456 0.432 0.577 0.600 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 6 3.746 1.594 -0.057 0.679 0.800 0.800 CB 1.181 6 residues pruned to eliminate duplicates Z: 6 3.110 1.635 0.724 0.197 0.600 0.400 CB 1.180 Z: 7 4.024 1.375 0.381 0.484 1.000 0.500 CB 0.879 11 residues pruned to eliminate duplicates Z: 6 4.417 1.729 1.269 0.420 0.800 0.200 CB 0.684 Z: 6 7.329 1.568 0.825 0.596 0.800 0.000 C 1.306 5 residues pruned to eliminate duplicates Z: 10 8.643 1.601 0.763 0.591 0.889 0.222 CB 1.052 7 residues pruned to eliminate duplicates Z: 12 8.652 1.722 0.498 0.508 0.818 0.273 CB 1.226 8 residues pruned to eliminate duplicates Z: 10 9.016 1.718 0.451 0.600 0.889 0.556 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 7.062 1.797 0.312 0.669 0.833 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 12 8.614 1.895 0.252 0.507 0.909 0.364 CB 1.197 12 residues pruned to eliminate duplicates Z: 9 7.102 1.796 0.468 0.420 0.750 0.375 N 1.380 10 residues pruned to eliminate duplicates Z: 8 8.250 1.763 0.346 0.701 1.000 0.571 CB 1.094 7 residues pruned to eliminate duplicates Z: 6 4.405 1.492 0.395 0.410 1.000 0.400 N 1.040 Z: 6 7.182 1.460 0.602 0.753 1.000 0.600 N 1.096 4 residues pruned to eliminate duplicates Z: 6 6.540 1.639 0.709 0.706 1.000 0.800 N 0.866 7 residues pruned to eliminate duplicates Z: 8 8.716 1.880 0.267 0.622 0.857 0.429 CB 1.438 Z: 9 18.164 2.165 0.690 0.809 0.875 0.625 N 1.532 26 residues pruned to eliminate duplicates Z: 9 22.263 2.155 0.753 0.855 1.000 0.750 N 1.539 10 residues pruned to eliminate duplicates Z: 9 21.705 2.145 0.551 0.810 1.000 0.625 CA 1.760 9 residues pruned to eliminate duplicates Z: 11 16.338 2.056 0.531 0.657 0.900 0.600 CA 1.577 9 residues pruned to eliminate duplicates Z: 8 22.978 2.497 0.545 0.780 0.857 0.571 N 2.052 10 residues pruned to eliminate duplicates Z: 12 13.382 1.830 0.427 0.778 0.818 0.455 CB 1.478 12 residues pruned to eliminate duplicates Z: 10 4.002 1.796 0.089 0.518 0.667 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 9 9.470 1.953 0.395 0.691 1.000 0.625 N 1.032 10 residues pruned to eliminate duplicates Z: 7 16.143 2.318 0.503 0.802 0.833 0.667 CB 1.744 7 residues pruned to eliminate duplicates Z: 10 6.187 1.998 0.451 0.363 0.667 0.556 N 1.236 19 residues pruned to eliminate duplicates Z: 8 14.382 2.156 0.557 0.744 1.000 0.714 N 1.301 8 residues pruned to eliminate duplicates Z: 13 10.945 1.874 0.418 0.578 0.833 0.500 N 1.324 13 residues pruned to eliminate duplicates Z: 12 11.679 2.047 0.280 0.619 0.818 0.182 CB 1.467 10 residues pruned to eliminate duplicates Z: 8 9.767 1.800 0.671 0.732 1.000 0.571 CB 0.996 9 residues pruned to eliminate duplicates Z: 12 8.307 1.905 0.252 0.781 1.000 0.727 CB 0.820 12 residues pruned to eliminate duplicates Z: 6 6.122 2.012 0.509 0.387 1.000 0.800 CB 1.017 6 residues pruned to eliminate duplicates Z: 10 4.123 1.453 0.621 0.483 0.889 0.667 CB 0.668 8 residues pruned to eliminate duplicates Z: 7 6.412 1.374 0.782 0.653 1.000 0.500 CB 0.928 5 residues pruned to eliminate duplicates Z: 6 3.153 1.552 0.178 0.187 1.000 0.400 O 1.124 6 residues pruned to eliminate duplicates Z: 17 10.946 2.140 0.346 0.311 0.875 0.375 CB 1.338 17 residues pruned to eliminate duplicates Z: 13 12.921 2.419 0.140 0.384 1.000 0.833 CB 1.530 13 residues pruned to eliminate duplicates Z: 15 12.462 2.283 0.188 0.339 0.929 0.571 CB 1.577 15 residues pruned to eliminate duplicates Z: 15 11.822 2.258 0.204 0.399 0.857 0.643 CB 1.509 15 residues pruned to eliminate duplicates Z: 15 11.773 2.286 0.272 0.440 0.786 0.500 CB 1.465 15 residues pruned to eliminate duplicates Z: 14 12.420 2.345 0.154 0.441 0.923 0.692 CB 1.465 14 residues pruned to eliminate duplicates Z: 15 11.454 2.261 0.206 0.451 0.857 0.500 CB 1.378 15 residues pruned to eliminate duplicates Z: 15 15.328 2.261 0.257 0.482 0.929 0.500 CB 1.582 18 residues pruned to eliminate duplicates Z: 6 3.216 1.506 0.274 0.139 1.000 0.400 CB 1.173 6 residues pruned to eliminate duplicates Z: 9 5.377 1.837 0.175 0.506 0.875 0.625 N 1.000 9 residues pruned to eliminate duplicates Z: 8 10.129 1.850 0.200 0.756 1.000 0.714 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 7.754 2.054 0.046 0.818 1.000 0.800 N 1.225 6 residues pruned to eliminate duplicates Z: 13 8.040 1.910 0.224 0.415 0.833 0.750 CB 1.303 13 residues pruned to eliminate duplicates Z: 10 8.154 2.013 0.421 0.456 0.889 0.444 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 10.486 2.022 0.394 0.431 1.000 0.444 CB 1.332 10 residues pruned to eliminate duplicates Z: 11 6.443 1.696 0.310 0.662 0.800 0.600 CB 0.987 9 residues pruned to eliminate duplicates Z: 9 5.146 1.707 0.313 0.631 0.750 0.625 CB 0.957 9 residues pruned to eliminate duplicates Z: 13 4.984 1.811 0.261 0.297 0.667 0.250 CB 1.185 13 residues pruned to eliminate duplicates Z: 8 5.251 1.731 0.158 0.575 0.857 0.571 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 7.442 2.026 0.492 0.402 0.800 0.200 CB 1.525 5 residues pruned to eliminate duplicates Z: 7 5.456 1.755 0.210 0.407 1.000 0.667 O 1.157 7 residues pruned to eliminate duplicates Z: 8 4.669 1.834 0.403 0.512 0.857 0.714 N 0.791 8 residues pruned to eliminate duplicates Z: 7 9.146 1.878 0.237 0.854 1.000 0.667 N 1.187 6 residues pruned to eliminate duplicates Z: 8 5.941 1.837 0.390 0.844 0.857 0.857 N 0.764 8 residues pruned to eliminate duplicates Z: 8 7.391 1.675 0.268 0.851 1.000 0.857 N 0.974 8 residues pruned to eliminate duplicates Z: 8 5.518 1.821 0.254 0.391 0.714 0.286 CB 1.435 4 residues pruned to eliminate duplicates Z: 6 2.288 1.601 0.364 0.283 0.800 0.200 N 0.748 6 residues pruned to eliminate duplicates Z: 13 5.342 1.964 0.186 0.347 0.750 0.167 CB 1.043 11 residues pruned to eliminate duplicates Z: 7 5.985 1.613 0.363 0.447 0.833 0.333 CA 1.408 Z: 9 8.880 1.658 0.389 0.610 1.000 1.000 CB 1.228 4 residues pruned to eliminate duplicates Z: 8 7.727 1.842 0.446 0.558 1.000 1.000 CB 1.036 8 residues pruned to eliminate duplicates Z: 10 7.935 1.923 0.430 0.413 0.889 0.444 CB 1.185 10 residues pruned to eliminate duplicates Z: 15 8.050 1.820 0.370 0.333 0.857 0.429 CB 1.209 13 residues pruned to eliminate duplicates Z: 6 3.756 1.543 0.282 0.387 1.000 0.600 CB 0.957 6 residues pruned to eliminate duplicates Z: 6 7.254 1.566 0.554 0.502 1.000 1.000 CA 1.331 6 residues pruned to eliminate duplicates Z: 13 8.811 1.950 0.541 0.458 0.750 0.417 CB 1.179 13 residues pruned to eliminate duplicates Z: 13 7.786 1.962 0.517 0.283 0.750 0.167 CB 1.286 13 residues pruned to eliminate duplicates Z: 17 7.335 1.949 0.414 0.286 0.688 0.250 CB 1.232 15 residues pruned to eliminate duplicates Z: 6 2.090 1.622 0.374 0.520 1.000 0.000 CB 0.411 6 residues pruned to eliminate duplicates Z: 13 6.177 1.909 0.563 0.251 0.583 0.333 CB 1.363 12 residues pruned to eliminate duplicates Z: 10 5.700 1.730 0.042 0.551 0.778 0.333 N 1.291 10 residues pruned to eliminate duplicates Z: 8 5.511 1.664 -0.020 0.710 1.000 0.571 CB 1.055 8 residues pruned to eliminate duplicates Z: 17 7.121 1.926 -0.029 0.343 0.875 0.375 CB 1.291 17 residues pruned to eliminate duplicates Z: 8 4.256 1.857 -0.170 0.597 0.857 0.714 CB 1.110 8 residues pruned to eliminate duplicates Z: 18 8.678 1.902 0.136 0.393 0.882 0.353 CB 1.237 18 residues pruned to eliminate duplicates Z: 8 7.276 1.861 0.528 0.333 0.714 0.286 C 1.626 6 residues pruned to eliminate duplicates Z: 9 4.849 1.622 0.320 0.610 0.625 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 3.112 1.818 0.046 0.222 0.667 0.333 O 1.389 Z: 7 9.162 1.797 0.523 0.809 1.000 0.833 N 1.045 8 residues pruned to eliminate duplicates Z: 8 5.948 1.706 0.539 0.785 0.714 0.429 N 0.933 8 residues pruned to eliminate duplicates Z: 9 7.645 1.807 0.612 0.388 1.000 0.500 N 1.045 9 residues pruned to eliminate duplicates Z: 7 6.125 1.953 0.301 0.559 0.667 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 8 13.525 1.828 0.847 0.767 0.857 0.286 N 1.394 8 residues pruned to eliminate duplicates Z: 6 6.529 1.353 0.944 0.754 0.800 0.800 CA 1.107 6 residues pruned to eliminate duplicates Z: 6 4.665 1.729 0.619 0.459 0.800 0.200 N 0.972 5 residues pruned to eliminate duplicates 317 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 7 E: 7 F: 6 G: 7 H: 9 I: 7 J: 6 K: 7 L: 6 M: 8 N: 9 O: 9 P: 11 Q: 12 R: 6 S: 7 T: 7 U: 13 V: 7 W: 9 X: 13 Y: 36 Z: 13 Z: 12 Z: 8 Z: 7 Z: 14 Z: 18 Z: 10 Z: 7 CC for partial structure against native data = 8.52 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.507, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.586, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.592, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6523 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1038 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 14.994 2.340 -0.027 0.768 1.000 0.571 CB 1.965 B: 7 8.980 2.373 -0.030 0.737 0.833 0.833 N 1.545 7 residues pruned to eliminate duplicates C: 6 13.033 2.038 0.447 0.643 1.000 0.800 O 1.729 D: 9 11.999 2.280 0.252 0.837 1.000 0.750 N 1.112 E: 6 9.359 1.997 0.479 0.770 1.000 1.000 N 1.116 F: 7 19.318 2.244 0.449 0.908 1.000 1.000 CB 1.721 6 residues pruned to eliminate duplicates G: 8 14.615 2.352 0.223 0.659 1.000 0.571 CB 1.657 7 residues pruned to eliminate duplicates H: 8 16.125 2.414 0.242 0.806 0.857 0.571 N 1.816 9 residues pruned to eliminate duplicates I: 6 6.278 2.375 -0.266 0.693 1.000 0.800 O 1.350 J: 10 6.471 2.068 0.287 0.459 0.667 0.444 CB 1.267 K: 10 13.166 2.207 0.078 0.824 1.000 0.778 CB 1.392 10 residues pruned to eliminate duplicates L: 16 12.903 2.139 0.340 0.439 0.933 0.467 CB 1.327 M: 7 10.982 1.668 0.720 0.595 1.000 0.667 N 1.427 N: 9 3.156 1.667 1.461 0.120 0.500 0.250 N 0.877 O: 6 2.993 1.505 0.933 0.543 0.800 0.400 N 0.552 P: 8 14.049 2.386 0.098 0.769 0.857 0.857 N 1.862 8 residues pruned to eliminate duplicates Q: 14 13.652 2.226 0.296 0.453 0.923 0.692 CB 1.491 16 residues pruned to eliminate duplicates R: 16 11.620 2.088 0.340 0.300 0.933 0.667 CB 1.436 16 residues pruned to eliminate duplicates S: 9 4.049 1.770 0.506 0.246 0.625 0.250 N 1.152 6 1.988 1.373 0.086 0.599 0.600 0.400 N 0.904 ? T: 8 10.106 2.156 0.645 0.474 0.857 0.714 CB 1.290 8 residues pruned to eliminate duplicates U: 7 5.402 1.981 0.720 0.265 0.833 0.500 CB 1.015 V: 17 5.623 1.964 0.210 0.404 0.688 0.375 CB 0.951 17 residues pruned to eliminate duplicates W: 6 5.915 1.575 0.715 0.325 1.000 0.600 CA 1.187 X: 12 10.334 2.058 0.281 0.605 0.727 0.364 CB 1.472 12 residues pruned to eliminate duplicates Y: 7 5.150 2.061 0.335 0.375 0.833 0.500 CB 1.048 Z: 6 7.116 1.351 0.985 0.814 1.000 0.800 N 0.903 Z: 7 5.280 1.379 0.812 0.470 1.000 0.667 CB 0.889 Z: 11 6.561 1.941 0.383 0.242 0.900 0.400 CB 1.158 Z: 7 5.119 1.762 0.489 0.453 0.833 0.833 CB 1.003 6 residues pruned to eliminate duplicates 6 1.973 1.528 -0.420 0.753 1.000 1.000 CB 0.794 ? Z: 6 5.486 1.828 0.028 0.814 1.000 0.800 CB 0.994 Z: 10 18.640 2.205 0.593 0.853 1.000 0.889 N 1.308 9 residues pruned to eliminate duplicates Z: 10 3.259 1.530 0.042 0.418 0.667 0.444 CB 1.113 6 1.405 1.588 0.321 0.334 0.400 0.400 CB 0.897 ? Z: 6 3.332 1.506 0.171 0.398 0.800 0.400 C 1.176 Z: 6 2.709 1.715 0.518 0.280 1.000 0.400 CB 0.597 Z: 6 9.098 1.753 0.835 0.731 0.800 0.400 CB 1.285 Z: 9 3.531 1.717 0.463 0.474 0.625 0.375 CB 0.816 Z: 8 8.186 1.713 0.418 0.721 1.000 0.429 CB 1.043 6 residues pruned to eliminate duplicates Z: 13 11.120 2.168 0.168 0.507 0.833 0.500 CB 1.509 13 residues pruned to eliminate duplicates Z: 7 5.314 1.678 -0.073 0.817 1.000 0.667 CB 1.058 Z: 6 3.151 1.737 0.214 0.631 0.800 0.600 CB 0.739 Z: 8 3.386 1.578 0.348 0.351 1.000 0.571 CB 0.707 Z: 7 3.446 1.744 0.307 0.249 0.667 0.500 N 1.237 Z: 11 4.616 1.857 0.244 0.334 0.600 0.300 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 4.391 1.836 0.351 0.322 0.667 0.333 CB 1.318 Z: 6 5.974 1.833 0.361 0.423 0.800 0.600 N 1.450 Z: 8 10.344 2.015 0.374 0.679 0.714 0.429 C 1.678 6 residues pruned to eliminate duplicates Z: 12 4.318 1.610 0.315 0.383 0.636 0.273 CB 1.095 Z: 7 3.843 1.667 0.633 0.242 0.833 0.500 CB 0.932 Z: 8 5.454 1.591 0.373 0.491 0.857 0.571 N 1.111 Z: 8 6.556 1.504 0.596 0.818 0.857 0.714 N 0.914 Z: 7 4.251 1.627 1.156 0.241 0.667 0.333 CB 1.001 Z: 9 3.882 1.626 0.651 0.366 0.625 0.500 CB 0.945 Z: 9 3.909 1.449 0.246 0.575 0.875 0.625 N 0.814 Z: 9 3.805 1.642 0.376 0.415 0.750 0.500 CB 0.868 Z: 6 6.613 1.621 0.872 0.570 0.800 0.600 CB 1.138 Z: 6 13.267 2.004 0.780 0.850 1.000 0.800 CB 1.232 Z: 7 2.378 1.438 0.036 0.257 0.833 0.333 N 1.034 Z: 6 5.201 1.731 0.795 0.411 0.600 0.400 CB 1.370 Z: 6 4.517 1.460 0.556 0.698 0.800 0.400 N 0.928 Z: 7 5.838 1.747 0.143 0.491 1.000 0.500 CB 1.205 Z: 9 2.810 1.582 0.091 0.336 0.750 0.375 CB 0.918 8 residues pruned to eliminate duplicates Z: 9 12.251 1.758 0.724 0.724 0.875 0.625 O 1.335 Z: 6 6.770 1.308 1.010 0.710 1.000 0.600 CB 0.951 Z: 6 10.854 2.202 0.208 0.745 0.800 0.600 CB 1.833 6 residues pruned to eliminate duplicates Z: 7 14.278 2.126 0.178 0.761 1.000 0.667 CB 1.844 7 residues pruned to eliminate duplicates 6 1.895 1.526 0.191 0.226 0.800 0.600 N 0.802 ? Z: 7 2.417 1.499 0.155 0.247 0.667 0.333 O 1.145 7 residues pruned to eliminate duplicates Z: 8 6.228 1.744 1.089 0.409 0.857 0.286 CB 0.830 Z: 6 2.264 1.874 -0.112 0.564 1.000 0.600 CB 0.572 Z: 19 5.220 1.700 0.208 0.266 0.722 0.389 N 1.084 17 residues pruned to eliminate duplicates Z: 6 4.965 1.731 1.030 0.474 0.800 0.400 CB 0.810 Z: 7 5.525 1.578 0.497 0.690 0.667 0.667 CB 1.203 Z: 8 4.562 1.674 0.469 0.509 0.714 0.429 CB 0.972 Z: 15 12.303 2.066 0.602 0.312 0.857 0.500 CB 1.427 12 residues pruned to eliminate duplicates Z: 6 5.428 1.852 0.401 0.594 1.000 0.600 N 0.856 Z: 6 3.436 1.597 0.353 0.516 0.600 0.400 N 1.166 6 1.383 1.398 0.559 0.358 0.600 0.400 CB 0.551 ? Z: 11 5.267 1.721 0.605 0.211 0.800 0.200 CB 1.061 Z: 6 6.416 1.633 1.051 0.725 1.000 0.600 CB 0.700 Z: 7 6.341 1.689 0.360 0.508 0.833 0.833 O 1.342 Z: 6 5.107 1.470 0.479 0.537 1.000 0.800 CB 1.013 Z: 7 6.673 2.023 0.688 0.343 0.667 0.500 CB 1.419 Z: 8 3.397 1.470 0.712 0.693 0.857 0.571 CB 0.499 Z: 6 3.749 1.378 0.222 0.579 0.800 0.400 O 1.154 Z: 12 6.650 2.163 0.056 0.327 0.818 0.545 CB 1.298 12 residues pruned to eliminate duplicates Z: 11 5.504 1.919 0.499 0.499 0.500 0.400 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 5.017 1.645 0.559 0.534 0.750 0.500 CB 0.893 Z: 14 14.210 2.255 0.229 0.493 1.000 0.769 CB 1.432 16 residues pruned to eliminate duplicates Z: 11 3.871 1.462 0.354 0.383 0.800 0.300 N 0.875 Z: 7 3.219 2.082 -0.049 0.430 0.500 0.167 CB 1.428 5 residues pruned to eliminate duplicates Z: 8 4.089 1.434 0.301 0.345 1.000 0.571 CB 0.981 Z: 13 5.401 1.843 0.089 0.426 0.750 0.417 CB 1.119 Z: 6 2.951 1.261 0.510 0.296 1.000 0.800 N 0.870 Z: 9 2.807 1.487 0.428 0.273 0.750 0.375 N 0.806 Z: 6 2.810 1.456 0.116 0.326 0.800 0.600 N 1.169 6 1.214 1.207 -0.116 0.375 0.800 0.600 CB 0.726 ? Z: 14 6.157 1.675 0.296 0.297 0.846 0.462 CB 1.166 Z: 7 6.128 2.193 1.474 0.481 0.500 0.500 CB 0.940 7 residues pruned to eliminate duplicates Z: 8 8.009 1.813 0.390 0.871 0.857 0.571 CB 1.022 Z: 6 6.669 1.828 0.249 0.798 0.800 0.600 N 1.258 Z: 7 5.962 1.488 0.834 0.518 1.000 0.333 N 0.877 Z: 6 5.213 1.990 -0.241 0.853 1.000 0.800 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 2.212 1.288 0.558 0.569 0.800 0.800 CB 0.576 Z: 8 3.885 1.221 0.359 0.488 1.000 0.714 N 0.896 Z: 8 2.022 1.343 0.160 0.456 0.714 0.429 CB 0.718 4 residues pruned to eliminate duplicates 6 1.907 1.434 0.712 0.295 0.800 0.800 CB 0.546 ? Z: 7 5.616 1.666 0.533 0.677 0.833 0.667 CB 0.915 Z: 7 4.055 1.499 0.401 0.240 1.000 0.833 O 1.064 7 1.815 1.287 0.356 0.247 0.667 0.500 N 0.852 ? Z: 7 3.242 1.320 0.461 0.482 0.667 0.667 N 1.049 6 1.715 1.247 0.393 0.591 0.600 0.400 CB 0.674 ? Z: 7 8.490 1.777 0.383 0.482 1.000 0.667 N 1.437 7 residues pruned to eliminate duplicates Z: 14 8.874 1.946 0.492 0.367 0.769 0.538 CB 1.272 14 residues pruned to eliminate duplicates Z: 8 4.134 1.630 0.253 0.405 0.857 0.714 CB 0.986 Z: 10 5.254 1.650 0.356 0.507 0.667 0.556 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 2.501 1.873 0.021 0.304 0.714 0.571 CB 0.861 6 1.837 1.291 0.151 0.386 0.800 0.400 CB 0.780 ? Z: 7 4.921 1.578 0.727 0.273 0.667 0.333 CA 1.430 Z: 6 5.020 1.269 0.720 0.650 1.000 0.600 CB 0.894 Z: 8 2.498 1.462 -0.143 0.340 1.000 0.571 O 0.897 8 residues pruned to eliminate duplicates Z: 14 4.629 1.763 0.352 0.340 0.615 0.231 CB 1.042 Z: 7 2.254 1.514 0.567 0.301 0.500 0.333 N 0.969 Z: 9 3.398 1.518 0.725 0.337 0.750 0.625 CB 0.731 Z: 6 2.501 1.320 0.315 0.263 0.800 0.600 N 1.055 Z: 7 4.986 1.595 0.622 0.576 0.833 0.667 CB 0.877 6 1.378 1.024 0.226 0.454 1.000 0.800 N 0.515 ? Z: 6 3.982 1.137 0.441 0.697 1.000 0.400 CB 0.908 6 1.643 1.315 0.716 0.259 0.400 0.200 CB 1.073 ? 6 0.912 0.862 0.439 0.542 1.000 0.200 C 0.316 ? Z: 7 2.513 1.411 0.244 0.383 0.833 0.500 CB 0.795 Z: 8 2.937 1.243 0.753 0.602 0.857 0.714 CB 0.539 Z: 7 2.191 1.282 0.116 0.397 0.833 0.500 N 0.837 Z: 9 2.069 1.349 0.666 0.254 0.625 0.250 N 0.691 6 0.706 0.988 0.445 0.460 0.600 0.600 N 0.384 ? 10 1.778 1.191 0.317 0.208 0.778 0.444 CB 0.686 ? 6 1.638 1.944 0.794 0.100 0.400 0.200 N 0.875 ? 6 1.478 1.160 -0.085 0.513 0.800 0.400 O 0.769 ? Z: 13 7.145 1.815 0.116 0.433 0.917 0.417 CB 1.191 11 residues pruned to eliminate duplicates Z: 6 4.505 1.567 0.627 0.192 1.000 0.600 O 1.141 Z: 7 2.166 1.286 0.648 0.348 0.667 0.500 CB 0.737 Z: 7 3.007 1.219 0.334 0.641 1.000 0.833 CB 0.662 Z: 6 2.507 1.342 0.679 0.298 0.600 0.400 N 1.039 Z: 17 6.532 1.651 0.310 0.342 0.750 0.438 CB 1.195 17 residues pruned to eliminate duplicates 6 1.997 1.328 0.051 0.297 0.800 0.600 N 1.003 ? Z: 12 6.132 1.733 0.939 0.390 0.545 0.182 CB 1.134 12 residues pruned to eliminate duplicates Z: 7 3.803 1.478 0.317 0.492 0.833 0.667 CA 0.965 Z: 13 3.565 1.323 0.384 0.369 0.833 0.250 CB 0.776 Z: 7 2.641 1.373 0.428 0.448 0.667 0.667 CB 0.870 6 1.618 1.211 0.311 0.348 0.800 0.400 N 0.672 ? Z: 12 4.252 1.621 0.108 0.413 0.818 0.273 CB 0.956 11 residues pruned to eliminate duplicates Z: 7 6.944 2.259 0.157 0.587 0.833 0.833 CB 1.197 Z: 11 6.481 1.831 0.421 0.517 0.800 0.400 CB 0.968 Z: 8 4.554 1.295 0.615 0.393 0.857 0.571 N 1.075 Z: 8 4.941 1.503 0.566 0.582 0.714 0.714 CB 1.026 Using tripeptides from previous cycle as seeds Z: 6 3.324 1.718 0.392 0.437 0.600 0.600 N 1.106 Z: 6 10.465 1.930 0.501 0.760 1.000 0.600 N 1.283 8 residues pruned to eliminate duplicates Z: 7 7.812 1.729 0.173 0.780 1.000 0.667 CB 1.229 7 residues pruned to eliminate duplicates Z: 8 8.340 1.667 0.335 0.780 0.857 0.714 CB 1.291 7 residues pruned to eliminate duplicates Z: 6 7.273 1.601 1.118 0.646 1.000 0.800 N 0.838 6 residues pruned to eliminate duplicates Z: 7 6.911 1.691 1.080 0.296 0.833 0.333 CA 1.209 7 residues pruned to eliminate duplicates Z: 7 6.026 1.853 1.126 0.285 0.667 0.333 N 1.193 7 residues pruned to eliminate duplicates Z: 9 5.453 1.613 0.468 0.372 0.750 0.125 CB 1.245 Z: 6 6.714 1.683 0.190 0.767 1.000 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 10 5.916 1.558 0.707 0.445 0.778 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 8 9.612 1.601 0.848 0.802 0.857 0.714 CA 1.101 7 residues pruned to eliminate duplicates Z: 9 9.816 1.556 0.675 0.701 0.875 0.625 N 1.267 17 residues pruned to eliminate duplicates Z: 6 5.228 1.480 0.664 0.552 1.000 0.800 CB 0.903 8 residues pruned to eliminate duplicates 6 1.894 1.136 0.095 0.428 1.000 0.800 CA 0.734 ? Z: 6 4.958 1.658 0.611 0.303 1.000 0.400 CA 1.034 6 residues pruned to eliminate duplicates 6 1.609 1.415 -0.417 0.473 1.000 1.000 CB 0.897 ? Z: 6 12.964 1.995 0.816 0.757 0.800 0.600 CB 1.592 6 residues pruned to eliminate duplicates Z: 9 18.488 1.877 0.791 0.807 1.000 0.625 CB 1.488 9 residues pruned to eliminate duplicates Z: 7 14.939 1.958 1.023 0.830 1.000 0.333 CB 1.157 7 residues pruned to eliminate duplicates Z: 6 10.894 2.016 0.784 0.846 1.000 0.400 CB 1.007 6 residues pruned to eliminate duplicates Z: 13 8.673 1.710 0.626 0.613 0.917 0.333 CB 0.883 11 residues pruned to eliminate duplicates Z: 9 14.578 1.921 0.925 0.847 0.875 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 11 12.051 1.761 0.943 0.678 0.800 0.600 CB 1.182 12 residues pruned to eliminate duplicates Z: 6 4.495 1.650 0.317 0.816 1.000 1.000 N 0.703 Z: 6 7.395 1.653 0.339 0.815 1.000 0.800 N 1.137 22 residues pruned to eliminate duplicates Z: 7 7.664 1.710 0.366 0.670 0.833 0.667 N 1.374 6 residues pruned to eliminate duplicates Z: 7 5.003 1.643 -0.074 0.789 1.000 0.833 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 6.126 1.275 0.740 0.719 1.000 0.600 CB 1.013 Z: 7 7.016 1.317 0.588 0.695 1.000 0.500 N 1.147 6 residues pruned to eliminate duplicates Z: 7 6.196 1.494 0.515 0.660 0.833 0.500 N 1.156 6 residues pruned to eliminate duplicates Z: 7 8.996 1.930 0.327 0.836 0.833 0.833 N 1.288 Z: 8 6.606 1.736 0.192 0.553 0.857 0.429 CB 1.338 6 residues pruned to eliminate duplicates Z: 7 9.959 1.930 0.336 0.838 1.000 0.833 N 1.178 7 residues pruned to eliminate duplicates Z: 6 7.386 1.869 0.035 0.795 1.000 0.400 N 1.319 6 residues pruned to eliminate duplicates Z: 7 6.911 1.972 0.298 0.848 0.833 0.833 CB 0.982 7 residues pruned to eliminate duplicates Z: 7 7.849 2.012 0.205 0.873 1.000 0.833 CB 0.962 6 residues pruned to eliminate duplicates Z: 6 5.478 2.070 0.353 0.638 0.800 0.200 CB 0.960 6 residues pruned to eliminate duplicates Z: 6 20.450 2.261 0.577 0.819 1.000 1.000 N 1.944 Z: 6 10.600 2.147 0.129 0.714 1.000 0.800 CB 1.612 6 residues pruned to eliminate duplicates Z: 10 9.857 1.903 0.559 0.477 0.889 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 10 11.269 1.909 0.714 0.436 0.889 0.556 CB 1.381 16 residues pruned to eliminate duplicates Z: 8 16.567 1.914 0.882 0.716 1.000 0.429 CB 1.429 6 residues pruned to eliminate duplicates Z: 10 8.864 1.600 0.676 0.580 1.000 0.556 CB 1.020 Z: 6 5.099 1.562 0.899 0.566 0.800 0.200 CB 0.901 5 residues pruned to eliminate duplicates Z: 11 9.030 1.517 0.697 0.584 0.900 0.500 CB 1.137 11 residues pruned to eliminate duplicates Z: 6 4.466 1.520 1.067 0.459 0.800 0.400 CB 0.829 6 residues pruned to eliminate duplicates Z: 7 3.662 1.574 0.330 0.239 0.833 0.167 C 1.160 7 residues pruned to eliminate duplicates Z: 9 4.616 1.730 0.446 0.278 0.750 0.000 CB 1.118 9 residues pruned to eliminate duplicates Z: 7 5.275 1.627 0.061 0.455 1.000 0.333 N 1.306 7 residues pruned to eliminate duplicates Z: 7 8.017 1.609 0.490 0.707 1.000 0.500 CB 1.130 6 residues pruned to eliminate duplicates Z: 8 6.239 1.585 0.596 0.512 1.000 0.429 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 4.744 1.548 0.497 0.542 0.833 0.500 N 0.963 7 residues pruned to eliminate duplicates Z: 7 4.641 1.774 0.723 0.614 0.667 0.500 N 0.835 6 residues pruned to eliminate duplicates Z: 8 27.859 2.441 0.750 0.854 1.000 0.714 N 1.820 9 residues pruned to eliminate duplicates Z: 9 18.100 2.270 0.617 0.821 1.000 0.625 N 1.320 9 residues pruned to eliminate duplicates Z: 9 26.980 2.299 0.762 0.853 1.000 0.750 CA 1.741 9 residues pruned to eliminate duplicates Z: 8 21.686 2.480 0.503 0.818 0.857 0.714 N 1.947 8 residues pruned to eliminate duplicates Z: 9 4.471 2.001 0.459 0.494 0.750 0.250 CB 0.726 9 residues pruned to eliminate duplicates Z: 10 13.957 2.081 0.569 0.779 0.889 0.667 N 1.253 10 residues pruned to eliminate duplicates Z: 11 10.088 2.096 0.252 0.467 0.800 0.300 N 1.571 11 residues pruned to eliminate duplicates Z: 9 18.057 2.310 0.675 0.698 0.875 0.500 CB 1.574 10 residues pruned to eliminate duplicates Z: 9 8.738 2.203 0.004 0.772 1.000 0.750 CB 1.098 5 residues pruned to eliminate duplicates Z: 8 12.856 2.343 0.266 0.807 1.000 0.857 N 1.254 8 residues pruned to eliminate duplicates Z: 12 10.788 2.268 0.232 0.540 0.818 0.455 CB 1.368 12 residues pruned to eliminate duplicates Z: 12 9.779 2.256 0.278 0.615 0.818 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 13 11.629 2.125 0.355 0.589 0.917 0.583 N 1.168 12 residues pruned to eliminate duplicates Z: 13 15.005 2.082 0.173 0.761 0.917 0.417 CB 1.534 12 residues pruned to eliminate duplicates Z: 11 12.353 2.102 0.392 0.728 0.900 0.600 N 1.208 13 residues pruned to eliminate duplicates Z: 8 8.504 1.888 0.552 0.430 0.857 0.571 CB 1.375 11 residues pruned to eliminate duplicates Z: 6 4.487 1.823 0.497 0.354 0.600 0.400 CA 1.434 6 residues pruned to eliminate duplicates Z: 17 11.053 2.071 0.409 0.357 0.812 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 16 14.802 2.123 0.427 0.471 0.867 0.533 CB 1.500 13 residues pruned to eliminate duplicates Z: 6 3.867 1.747 -0.188 0.398 1.000 0.400 CB 1.358 Z: 9 8.810 2.084 0.543 0.648 1.000 0.625 CB 0.844 10 residues pruned to eliminate duplicates Z: 12 7.319 1.687 0.344 0.517 0.909 0.636 CB 1.053 11 residues pruned to eliminate duplicates Z: 7 6.689 1.991 0.541 0.533 0.833 0.333 N 1.034 7 residues pruned to eliminate duplicates Z: 13 7.216 1.972 0.535 0.364 0.917 0.333 CB 0.869 14 residues pruned to eliminate duplicates Z: 8 10.789 1.815 0.573 0.715 1.000 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 10.283 2.002 0.788 0.687 1.000 0.400 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 2.242 1.618 -0.002 0.491 0.600 0.200 N 1.044 Z: 9 7.331 1.802 0.329 0.675 0.875 0.625 CB 1.052 5 residues pruned to eliminate duplicates Z: 10 6.081 1.503 0.601 0.659 0.667 0.667 CB 1.090 11 residues pruned to eliminate duplicates Z: 9 5.333 1.581 0.705 0.552 0.750 0.375 CB 0.887 9 residues pruned to eliminate duplicates Z: 9 5.942 1.964 0.229 0.406 0.875 0.375 CB 1.097 9 residues pruned to eliminate duplicates Z: 12 4.801 1.660 0.068 0.531 0.909 0.273 CB 0.871 12 residues pruned to eliminate duplicates Z: 8 6.026 1.912 0.084 0.596 0.714 0.429 N 1.404 14 residues pruned to eliminate duplicates Z: 8 13.893 1.949 0.579 0.792 0.857 0.571 N 1.540 8 residues pruned to eliminate duplicates Z: 9 8.124 1.773 0.375 0.754 0.875 0.750 N 1.074 9 residues pruned to eliminate duplicates Z: 7 2.916 1.541 0.293 0.345 0.833 0.167 CB 0.849 Z: 7 4.444 1.386 0.631 0.538 0.833 0.500 C 0.928 Z: 13 4.401 1.559 0.484 0.496 0.583 0.250 N 0.945 15 residues pruned to eliminate duplicates Z: 7 6.168 1.730 0.309 0.538 0.833 0.333 CA 1.285 9 residues pruned to eliminate duplicates Z: 9 7.274 1.842 0.435 0.557 1.000 0.875 CB 0.921 24 residues pruned to eliminate duplicates Z: 9 7.660 1.876 0.456 0.482 0.875 0.875 CB 1.154 9 residues pruned to eliminate duplicates Z: 12 5.530 1.898 0.353 0.306 0.818 0.364 CB 0.985 12 residues pruned to eliminate duplicates Z: 7 7.313 2.045 0.224 0.451 0.833 0.500 CB 1.505 7 residues pruned to eliminate duplicates Z: 7 4.077 1.960 0.116 0.339 0.667 0.333 N 1.360 7 residues pruned to eliminate duplicates Z: 7 6.140 2.088 0.386 0.353 0.833 0.500 CB 1.217 8 residues pruned to eliminate duplicates Z: 6 2.610 1.397 0.391 0.263 0.800 0.800 O 0.984 Z: 6 4.395 1.609 0.603 0.255 0.800 0.800 O 1.262 12 residues pruned to eliminate duplicates Z: 7 6.271 2.239 0.472 0.245 0.667 0.167 CB 1.564 7 residues pruned to eliminate duplicates Z: 12 6.375 1.987 0.302 0.242 0.818 0.182 N 1.224 4 residues pruned to eliminate duplicates Z: 9 3.776 1.875 0.341 0.351 0.875 0.125 CB 0.713 Z: 7 5.130 1.895 0.610 0.370 1.000 0.500 CB 0.790 6 residues pruned to eliminate duplicates Z: 6 5.497 2.097 0.135 0.602 0.800 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 7 4.736 1.789 0.071 0.738 0.667 0.500 CB 1.223 7 residues pruned to eliminate duplicates Z: 13 4.947 2.028 0.278 0.319 0.583 0.250 CB 1.152 10 residues pruned to eliminate duplicates Z: 7 7.403 1.863 0.139 0.756 0.833 0.500 N 1.361 20 residues pruned to eliminate duplicates Z: 17 8.948 1.913 0.289 0.371 0.812 0.438 CB 1.282 26 residues pruned to eliminate duplicates Z: 8 12.144 1.820 0.644 0.724 0.857 0.714 CB 1.462 8 residues pruned to eliminate duplicates Z: 8 7.575 1.600 0.195 0.788 1.000 0.857 CB 1.163 8 residues pruned to eliminate duplicates Z: 17 7.178 1.833 0.284 0.280 0.750 0.250 CB 1.304 17 residues pruned to eliminate duplicates Z: 6 7.972 2.000 0.072 0.583 1.000 1.000 CB 1.535 Z: 8 7.296 1.694 0.504 0.734 0.857 0.857 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 4.112 1.922 0.013 0.627 0.600 0.400 CB 1.397 6 residues pruned to eliminate duplicates Z: 7 4.701 1.812 0.057 0.526 0.833 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 9 6.562 1.666 0.630 0.580 0.750 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 10 9.987 1.632 0.464 0.787 0.889 0.556 N 1.218 9 residues pruned to eliminate duplicates Z: 8 4.972 1.505 0.432 0.588 0.857 0.286 CB 0.935 7 residues pruned to eliminate duplicates 344 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 6 F: 8 G: 9 H: 7 I: 6 J: 7 K: 7 L: 7 M: 7 N: 7 O: 13 P: 8 Q: 9 R: 6 S: 6 T: 10 U: 7 V: 8 W: 9 X: 7 Y: 9 Z: 12 Z: 8 Z: 9 Z: 12 Z: 16 Z: 18 Z: 9 Z: 8 Z: 7 Z: 16 Z: 23 Z: 10 Z: 7 CC for partial structure against native data = 9.64 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.506, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.585, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6495 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1034 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 16.898 2.236 0.545 0.763 1.000 0.500 CB 1.581 B: 7 17.330 2.373 0.118 0.858 1.000 0.833 CB 1.963 C: 8 19.075 2.424 0.301 0.797 1.000 0.714 N 1.762 D: 10 13.312 2.063 0.201 0.818 1.000 0.778 CB 1.359 E: 7 15.461 2.216 0.243 0.865 1.000 0.833 N 1.680 7 residues pruned to eliminate duplicates F: 16 10.418 1.992 0.354 0.372 0.867 0.533 CB 1.321 G: 13 5.044 2.159 0.356 0.185 0.583 0.417 CB 1.245 13 residues pruned to eliminate duplicates H: 6 4.889 2.164 0.069 0.552 1.000 0.600 CB 0.898 I: 6 3.104 1.814 0.096 0.659 1.000 0.800 CB 0.602 J: 7 10.721 2.249 0.777 0.742 0.667 0.500 N 1.323 7 residues pruned to eliminate duplicates K: 10 3.811 1.605 0.457 0.251 0.556 0.222 CB 1.303 4 residues pruned to eliminate duplicates L: 9 11.440 2.443 0.148 0.436 1.000 0.625 CB 1.541 9 residues pruned to eliminate duplicates M: 6 11.156 2.239 0.411 0.597 0.800 0.600 CB 1.799 6 residues pruned to eliminate duplicates N: 15 5.620 1.917 0.410 0.233 0.714 0.357 CB 1.061 15 residues pruned to eliminate duplicates O: 7 8.493 1.949 1.358 0.400 0.667 0.500 CB 1.258 P: 6 10.366 1.861 0.631 0.450 1.000 0.800 N 1.608 Q: 15 6.782 1.873 0.495 0.312 0.786 0.429 CB 1.015 R: 6 10.825 2.051 0.317 0.656 1.000 0.600 N 1.551 S: 10 3.250 1.479 0.384 0.190 0.667 0.444 CB 1.151 T: 8 5.695 1.825 0.096 0.702 0.714 0.714 CB 1.253 U: 6 8.768 1.940 0.438 0.757 0.800 0.600 O 1.398 V: 9 6.340 1.718 0.033 0.702 0.875 0.750 CB 1.201 9 residues pruned to eliminate duplicates W: 6 2.905 1.795 0.115 0.600 0.800 0.600 CB 0.738 X: 12 13.931 2.225 0.358 0.478 0.909 0.545 CB 1.563 14 residues pruned to eliminate duplicates Y: 12 6.003 1.772 0.541 0.280 0.727 0.455 CB 1.168 14 residues pruned to eliminate duplicates Z: 6 6.050 2.065 0.197 0.550 0.800 0.600 CB 1.303 5 residues pruned to eliminate duplicates Z: 6 9.178 1.766 0.392 0.808 1.000 0.800 CB 1.276 8 residues pruned to eliminate duplicates Z: 10 4.747 1.632 0.529 0.255 0.667 0.444 N 1.259 Z: 9 13.387 2.113 0.582 0.667 0.750 0.500 CB 1.618 8 residues pruned to eliminate duplicates Z: 6 7.901 1.869 0.151 0.855 1.000 0.800 CB 1.212 Z: 10 5.669 2.026 0.501 0.307 0.667 0.444 CB 1.155 8 residues pruned to eliminate duplicates Z: 9 10.030 1.936 0.209 0.770 1.000 0.750 N 1.193 9 residues pruned to eliminate duplicates Z: 6 10.438 1.760 0.417 0.840 1.000 1.000 CB 1.397 Z: 10 3.603 1.495 0.298 0.157 0.889 0.333 CB 1.060 Z: 7 15.475 1.952 0.772 0.789 1.000 1.000 CB 1.418 Z: 11 2.867 1.609 0.773 0.170 0.400 0.300 CB 1.185 Z: 7 3.745 1.347 0.443 0.639 0.833 0.667 O 0.829 Z: 9 5.182 1.461 0.734 0.695 0.750 0.375 CB 0.807 Z: 9 4.881 1.650 0.435 0.458 0.750 0.375 N 1.014 Z: 7 3.692 1.701 0.411 0.407 0.833 0.667 CB 0.831 Z: 6 3.864 1.689 0.221 0.459 0.800 0.600 CB 1.092 Z: 9 3.645 1.513 0.282 0.436 0.750 0.500 CB 0.946 6 1.481 1.548 0.080 0.575 0.800 0.400 CB 0.460 ? Z: 9 14.688 2.018 0.705 0.798 0.875 0.750 CB 1.330 Z: 6 5.434 1.783 0.326 0.277 1.000 0.400 O 1.323 Z: 6 3.314 1.525 0.551 0.328 0.800 0.400 CB 0.946 Z: 7 4.849 1.533 0.200 0.487 1.000 0.500 CB 1.090 Z: 8 6.646 1.963 0.017 0.796 0.857 0.857 CB 1.134 Z: 10 2.994 1.610 0.367 0.217 0.556 0.222 N 1.139 7 1.385 1.572 0.000 0.345 0.500 0.500 CB 0.852 ? 6 1.685 1.533 0.296 0.294 0.600 0.400 CB 0.796 ? Z: 10 5.554 1.450 1.001 0.289 0.889 0.333 N 0.910 Z: 9 2.768 1.764 0.010 0.237 0.750 0.375 CB 0.994 9 residues pruned to eliminate duplicates Z: 15 4.570 1.809 0.351 0.260 0.786 0.571 CB 0.837 Z: 7 5.302 1.238 0.575 0.791 1.000 0.667 N 0.860 Z: 7 3.594 1.407 0.322 0.317 1.000 0.500 CB 0.966 Z: 6 5.254 1.885 0.754 0.473 0.600 0.400 N 1.218 Z: 7 3.249 1.749 -0.041 0.377 0.667 0.333 N 1.353 Z: 6 3.763 1.570 0.469 0.282 0.800 0.600 O 1.166 8 1.885 1.343 0.505 0.248 0.571 0.571 CB 0.825 ? 6 0.386 1.700 1.246 0.299 1.000 0.600 CB 0.056 ? Z: 6 3.502 1.435 0.310 0.512 1.000 0.600 CB 0.823 Z: 7 4.581 1.668 0.246 0.600 0.833 0.500 CB 0.981 Z: 6 2.485 1.396 0.217 0.298 0.800 0.400 N 1.025 Z: 6 2.091 1.342 0.141 0.683 0.800 0.800 CB 0.645 Z: 6 10.085 2.279 0.296 0.811 1.000 0.800 CB 1.165 6 residues pruned to eliminate duplicates Z: 6 4.349 1.586 0.305 0.424 1.000 0.600 N 1.018 Z: 6 3.995 1.719 -0.285 0.618 1.000 0.600 CB 1.299 Z: 8 2.544 1.774 0.068 0.361 0.714 0.571 CB 0.826 Z: 6 3.666 1.733 0.996 0.725 0.600 0.400 CB 0.645 Z: 7 3.649 1.720 0.572 0.323 0.667 0.500 CB 1.005 Z: 7 3.765 1.631 0.436 0.243 0.833 0.500 N 1.060 13 residues pruned to eliminate duplicates Z: 6 3.211 1.756 0.241 0.538 0.800 0.800 N 0.793 Z: 10 6.507 2.008 0.506 0.269 0.778 0.444 CB 1.199 11 residues pruned to eliminate duplicates Z: 6 2.804 1.848 0.031 0.482 0.800 0.800 CB 0.838 Z: 8 3.675 1.383 0.460 0.342 0.714 0.429 O 1.144 Z: 12 11.935 2.021 0.459 0.407 0.818 0.273 CB 1.644 12 residues pruned to eliminate duplicates 7 1.488 1.448 0.363 0.173 0.500 0.167 CB 0.915 ? Z: 8 2.333 1.631 0.275 0.315 0.571 0.286 CB 0.911 Z: 10 7.466 1.566 0.772 0.823 1.000 0.778 CB 0.678 Z: 9 15.919 2.302 0.516 0.759 0.875 0.625 N 1.463 10 residues pruned to eliminate duplicates Z: 6 4.483 1.526 1.209 0.759 1.000 0.800 N 0.473 6 1.863 1.778 0.150 0.421 0.600 0.400 CB 0.737 ? 6 1.329 1.105 1.000 0.678 0.800 0.800 N 0.285 ? Z: 6 2.117 1.355 0.352 0.608 0.800 0.400 N 0.583 Z: 6 3.929 1.291 0.267 0.791 1.000 0.800 N 0.832 Z: 10 4.454 1.774 0.369 0.458 0.667 0.333 CB 0.958 Z: 8 3.219 1.663 0.603 0.470 0.714 0.571 CB 0.659 Z: 6 3.003 1.236 0.830 0.489 0.800 0.600 CA 0.751 7 0.874 1.519 0.267 0.083 0.500 0.333 CB 0.635 ? Z: 10 6.098 1.713 0.523 0.444 0.778 0.444 N 1.061 Z: 7 2.342 1.411 0.257 0.250 0.833 0.667 N 0.864 Z: 7 4.291 1.525 0.612 0.324 0.833 0.500 CB 1.038 6 1.762 1.158 0.578 0.301 0.800 0.400 CB 0.674 ? Z: 10 4.532 1.579 0.036 0.322 0.889 0.333 CB 1.263 Z: 6 10.477 1.843 0.483 0.824 1.000 0.800 CB 1.295 5 residues pruned to eliminate duplicates Z: 6 2.082 1.615 0.000 0.399 0.800 0.600 CB 0.802 Z: 16 4.853 1.619 0.290 0.234 0.800 0.400 CB 1.022 Z: 6 4.628 1.485 0.152 0.823 1.000 1.000 CB 0.915 Z: 10 13.299 1.860 0.667 0.542 0.889 0.556 CB 1.544 Z: 6 3.716 1.151 1.138 0.758 0.800 0.400 CB 0.671 Z: 9 6.375 1.557 0.342 0.765 0.875 0.500 CB 0.974 Z: 8 6.149 2.033 0.536 0.648 0.714 0.714 CB 0.908 8 residues pruned to eliminate duplicates Z: 10 17.371 2.199 0.475 0.696 1.000 0.667 N 1.492 6 residues pruned to eliminate duplicates Z: 6 2.215 1.630 0.839 0.100 0.800 0.200 CB 0.688 Z: 6 4.259 1.635 0.443 0.352 0.800 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 2.045 1.561 0.651 0.112 0.600 0.400 CB 0.966 Z: 7 4.395 1.522 0.251 0.422 1.000 0.833 N 1.022 Z: 9 4.276 1.504 0.416 0.521 0.875 0.625 CB 0.794 Z: 7 7.379 1.641 0.919 0.510 0.833 0.500 N 1.137 Z: 17 5.595 1.813 -0.047 0.455 0.812 0.438 CB 1.043 13 residues pruned to eliminate duplicates Z: 6 2.573 1.754 -0.049 0.358 0.600 0.600 CB 1.340 Z: 6 4.784 2.026 0.144 0.588 0.800 0.800 CB 1.060 6 1.783 1.332 0.480 0.457 0.400 0.400 N 1.056 ? Z: 11 7.008 1.833 0.129 0.439 0.800 0.400 CB 1.424 11 residues pruned to eliminate duplicates Z: 8 11.370 2.083 0.586 0.451 0.857 0.429 CB 1.597 8 residues pruned to eliminate duplicates Z: 6 3.303 1.128 0.888 0.469 0.800 0.600 N 0.895 Z: 9 7.498 1.912 0.511 0.440 0.750 0.625 CB 1.302 Z: 9 4.907 1.589 0.842 0.320 0.750 0.375 N 0.963 Z: 11 5.757 2.029 0.247 0.250 0.700 0.100 CB 1.371 Z: 12 7.990 2.185 0.245 0.363 0.818 0.818 CB 1.254 12 residues pruned to eliminate duplicates Z: 14 9.095 2.110 0.386 0.395 0.769 0.462 CB 1.254 16 residues pruned to eliminate duplicates Z: 7 5.096 1.702 0.057 0.471 0.833 0.500 CB 1.430 6 1.455 1.188 0.192 0.297 0.800 0.400 N 0.721 ? Z: 7 4.173 1.779 -0.057 0.548 1.000 0.500 CB 0.970 Z: 6 3.988 1.327 0.454 0.477 1.000 0.800 O 0.946 Z: 8 2.617 1.178 0.321 0.229 1.000 0.286 N 0.872 Z: 6 3.795 1.621 0.338 0.573 0.800 0.800 CB 0.912 Z: 6 3.279 1.362 0.272 0.475 0.800 0.600 CB 1.086 Z: 8 3.869 1.647 0.385 0.332 0.857 0.714 CB 0.899 Z: 10 2.979 1.507 0.589 0.226 0.556 0.333 CB 1.029 Z: 6 3.874 1.152 0.969 0.617 1.000 0.800 N 0.684 Z: 9 4.186 1.674 0.588 0.339 0.750 0.250 CB 0.885 Z: 9 4.977 1.592 0.314 0.307 0.875 0.375 O 1.192 Z: 6 2.820 2.274 -0.189 0.451 0.800 0.400 CB 0.898 6 residues pruned to eliminate duplicates Z: 6 2.036 1.305 0.493 0.254 0.800 0.600 O 0.775 Z: 7 7.041 1.426 0.753 0.506 1.000 0.333 N 1.143 Z: 7 5.012 1.389 0.612 0.584 0.833 0.833 CB 1.011 7 0.820 1.085 0.346 0.162 0.500 0.333 CB 0.693 ? 6 1.413 1.124 0.526 0.434 0.600 0.400 CB 0.657 ? Z: 6 8.610 2.252 0.065 0.606 0.800 0.600 CB 1.814 Z: 10 2.918 1.188 0.768 0.261 0.778 0.444 N 0.782 7 1.240 1.206 0.496 0.398 0.667 0.500 N 0.469 ? Z: 8 2.614 1.389 0.326 0.347 0.857 0.714 N 0.739 9 1.609 1.260 0.339 0.197 0.625 0.500 CB 0.774 ? Using tripeptides from previous cycle as seeds Z: 7 2.143 1.676 0.163 0.257 0.667 0.333 CB 0.890 7 residues pruned to eliminate duplicates Z: 7 6.447 1.875 0.486 0.369 0.833 0.500 N 1.304 5 residues pruned to eliminate duplicates Z: 6 6.467 1.889 0.345 0.472 0.800 0.400 N 1.463 12 residues pruned to eliminate duplicates Z: 8 5.728 1.575 0.435 0.593 1.000 0.714 N 0.876 8 residues pruned to eliminate duplicates Z: 6 4.479 1.711 0.078 0.516 0.800 0.600 CB 1.337 Z: 7 8.881 1.772 0.486 0.716 0.833 0.667 CB 1.359 Z: 8 10.402 1.583 0.635 0.764 1.000 0.714 CA 1.202 9 residues pruned to eliminate duplicates Z: 7 6.349 1.691 0.649 0.690 0.667 0.500 CA 1.172 7 residues pruned to eliminate duplicates Z: 7 5.234 1.876 -0.019 0.551 0.833 0.833 CB 1.325 6 residues pruned to eliminate duplicates Z: 9 6.325 1.658 0.894 0.748 0.875 0.625 CB 0.652 9 residues pruned to eliminate duplicates Z: 15 6.834 1.763 0.568 0.354 0.929 0.286 CB 0.833 10 residues pruned to eliminate duplicates Z: 9 6.038 1.693 0.913 0.704 0.750 0.625 CB 0.730 9 residues pruned to eliminate duplicates Z: 11 4.374 1.706 0.338 0.470 0.900 0.400 CB 0.694 11 residues pruned to eliminate duplicates Z: 9 5.288 1.646 0.911 0.678 0.875 0.625 CB 0.577 9 residues pruned to eliminate duplicates Z: 9 5.489 1.580 0.667 0.668 0.625 0.500 CB 1.009 9 residues pruned to eliminate duplicates Z: 9 4.997 1.808 0.362 0.390 0.625 0.500 O 1.290 Z: 6 3.857 1.517 0.617 0.285 0.800 0.600 CB 1.119 Z: 6 2.390 1.422 0.085 0.298 0.800 0.200 N 1.086 7 residues pruned to eliminate duplicates Z: 7 3.579 1.465 0.280 0.297 1.000 0.667 CB 0.977 6 residues pruned to eliminate duplicates Z: 6 8.429 1.752 0.505 0.659 1.000 0.800 CB 1.234 6 residues pruned to eliminate duplicates Z: 7 6.654 1.867 0.430 0.616 0.833 0.667 N 1.095 7 residues pruned to eliminate duplicates Z: 7 5.856 1.811 0.119 0.777 0.833 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 8 6.096 1.723 0.212 0.608 1.000 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 7 2.751 1.776 0.071 0.499 0.667 0.667 CB 0.886 Z: 9 8.266 1.507 0.656 0.784 0.750 0.375 O 1.216 6 residues pruned to eliminate duplicates Z: 10 9.926 1.596 0.410 0.797 1.000 0.778 CB 1.134 17 residues pruned to eliminate duplicates Z: 8 8.584 1.688 0.326 0.657 1.000 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 11 7.813 1.586 0.456 0.458 0.900 0.700 N 1.240 11 residues pruned to eliminate duplicates Z: 6 5.331 1.819 0.669 0.470 0.600 0.400 CB 1.349 Z: 6 7.301 1.713 0.330 0.626 1.000 1.000 N 1.273 4 residues pruned to eliminate duplicates Z: 10 15.814 2.037 0.409 0.694 1.000 0.667 CB 1.539 9 residues pruned to eliminate duplicates Z: 10 12.523 2.002 0.438 0.737 1.000 0.556 CB 1.172 10 residues pruned to eliminate duplicates Z: 8 9.554 1.917 0.621 0.678 0.857 0.714 CB 1.151 Z: 10 18.565 1.936 0.892 0.829 1.000 0.778 CB 1.271 35 residues pruned to eliminate duplicates Z: 7 18.876 2.164 0.740 0.847 1.000 0.500 CB 1.520 7 residues pruned to eliminate duplicates Z: 10 14.706 2.019 0.491 0.685 1.000 0.444 CB 1.374 12 residues pruned to eliminate duplicates Z: 10 12.796 1.902 0.370 0.763 0.889 0.667 CB 1.459 10 residues pruned to eliminate duplicates Z: 7 8.355 2.199 0.456 0.556 0.667 0.500 CB 1.514 7 residues pruned to eliminate duplicates Z: 10 3.713 1.373 0.480 0.434 0.667 0.222 CB 0.979 Z: 6 4.695 1.534 0.417 0.801 1.000 0.800 N 0.742 7 residues pruned to eliminate duplicates Z: 6 6.184 1.537 0.438 0.771 1.000 0.200 O 0.985 9 residues pruned to eliminate duplicates Z: 7 5.491 1.562 0.227 0.752 1.000 0.833 O 0.934 6 residues pruned to eliminate duplicates Z: 9 7.916 1.542 0.462 0.724 1.000 0.500 N 1.015 9 residues pruned to eliminate duplicates Z: 9 8.291 1.495 0.348 0.667 1.000 0.375 N 1.246 9 residues pruned to eliminate duplicates Z: 10 9.397 1.469 0.298 0.741 1.000 0.444 N 1.324 9 residues pruned to eliminate duplicates Z: 9 5.689 1.546 0.301 0.557 0.750 0.500 N 1.262 9 residues pruned to eliminate duplicates Z: 6 8.296 1.664 0.572 0.656 1.000 0.600 CA 1.227 6 residues pruned to eliminate duplicates Z: 6 3.729 1.871 0.078 0.556 0.800 0.400 N 0.979 6 residues pruned to eliminate duplicates Z: 8 4.711 1.898 0.492 0.333 0.714 0.286 N 1.057 8 residues pruned to eliminate duplicates Z: 11 4.619 1.804 0.317 0.307 0.700 0.500 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 6.611 2.035 0.019 0.755 0.833 0.500 N 1.244 9 residues pruned to eliminate duplicates Z: 7 9.629 1.995 0.244 0.792 1.000 0.333 N 1.226 7 residues pruned to eliminate duplicates Z: 6 8.286 2.052 0.316 0.712 1.000 0.600 CB 1.132 Z: 7 9.849 1.922 0.317 0.791 1.000 0.833 CB 1.231 6 residues pruned to eliminate duplicates Z: 6 5.109 1.983 0.499 0.745 0.800 0.600 CB 0.772 6 residues pruned to eliminate duplicates Z: 9 12.593 1.933 0.601 0.640 0.875 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 7 20.444 2.329 0.413 0.890 1.000 1.000 N 1.824 7 residues pruned to eliminate duplicates Z: 11 12.761 2.041 0.931 0.457 0.800 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 10 10.518 2.104 0.590 0.565 0.778 0.667 CB 1.265 10 residues pruned to eliminate duplicates Z: 8 17.140 2.295 0.561 0.671 1.000 0.571 CB 1.544 8 residues pruned to eliminate duplicates Z: 9 15.584 2.087 0.502 0.790 1.000 0.625 CB 1.362 9 residues pruned to eliminate duplicates Z: 6 3.247 1.543 0.798 0.373 0.800 0.400 N 0.749 Z: 6 3.530 1.391 1.035 0.511 0.600 0.400 CB 0.919 6 residues pruned to eliminate duplicates Z: 11 10.350 1.497 0.694 0.622 1.000 0.500 CB 1.151 12 residues pruned to eliminate duplicates Z: 10 5.129 1.503 0.653 0.416 0.778 0.111 CB 0.966 10 residues pruned to eliminate duplicates Z: 13 6.230 1.659 0.388 0.364 0.750 0.250 CB 1.205 12 residues pruned to eliminate duplicates Z: 7 4.799 1.578 0.148 0.565 0.833 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 6 9.575 1.869 0.913 0.741 0.800 0.600 N 1.207 5 residues pruned to eliminate duplicates Z: 7 6.104 1.572 0.149 0.594 1.000 0.667 C 1.262 7 residues pruned to eliminate duplicates Z: 7 3.667 1.664 0.554 0.272 0.667 0.667 N 1.124 Z: 6 4.927 1.918 0.468 0.558 0.600 0.600 N 1.233 13 residues pruned to eliminate duplicates Z: 6 6.891 1.790 0.374 0.377 1.000 0.600 O 1.429 6 residues pruned to eliminate duplicates Z: 8 4.614 1.746 0.389 0.322 0.714 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 9 5.280 1.648 0.898 0.310 0.875 0.375 CB 0.843 9 residues pruned to eliminate duplicates Z: 6 2.389 1.682 0.629 0.186 0.800 0.200 CB 0.710 6 residues pruned to eliminate duplicates Z: 8 2.989 1.981 0.919 0.420 0.571 0.286 CB 0.565 8 residues pruned to eliminate duplicates Z: 11 13.921 2.067 0.625 0.581 0.900 0.400 N 1.347 11 residues pruned to eliminate duplicates Z: 9 17.772 2.331 0.418 0.742 1.000 0.500 CB 1.531 9 residues pruned to eliminate duplicates Z: 10 17.734 2.152 0.620 0.791 0.889 0.667 N 1.477 8 residues pruned to eliminate duplicates Z: 10 12.298 2.219 0.153 0.798 0.778 0.556 CA 1.587 10 residues pruned to eliminate duplicates Z: 10 6.980 2.046 0.990 0.505 0.667 0.556 CB 0.853 10 residues pruned to eliminate duplicates Z: 11 6.971 2.070 1.194 0.266 0.600 0.200 CB 1.057 11 residues pruned to eliminate duplicates Z: 11 13.204 2.183 0.320 0.682 0.900 0.400 CB 1.362 11 residues pruned to eliminate duplicates Z: 13 11.703 2.095 0.242 0.611 0.833 0.333 CB 1.402 13 residues pruned to eliminate duplicates Z: 9 12.864 2.271 0.213 0.599 0.875 0.625 CB 1.717 9 residues pruned to eliminate duplicates Z: 8 8.934 2.404 0.472 0.558 0.857 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 9 4.825 2.283 0.558 0.472 0.625 0.375 N 0.790 9 residues pruned to eliminate duplicates Z: 8 9.532 2.372 0.149 0.614 1.000 0.714 CB 1.187 8 residues pruned to eliminate duplicates Z: 9 10.214 2.310 0.430 0.604 1.000 0.875 CB 0.990 9 residues pruned to eliminate duplicates Z: 9 11.938 2.249 0.761 0.534 0.875 0.625 N 1.178 9 residues pruned to eliminate duplicates Z: 9 4.303 2.057 0.394 0.208 0.750 0.375 CB 0.999 9 residues pruned to eliminate duplicates Z: 9 4.638 2.040 0.085 0.328 0.875 0.125 CB 1.022 9 residues pruned to eliminate duplicates Z: 14 13.223 2.194 0.342 0.366 0.923 0.385 CB 1.559 14 residues pruned to eliminate duplicates Z: 16 9.561 2.045 0.292 0.235 0.800 0.400 CB 1.589 16 residues pruned to eliminate duplicates Z: 12 14.752 2.235 0.415 0.393 1.000 0.545 CB 1.575 12 residues pruned to eliminate duplicates Z: 16 14.365 2.128 0.398 0.419 0.867 0.400 CB 1.565 14 residues pruned to eliminate duplicates Z: 7 6.205 1.677 0.553 0.439 0.833 0.333 CA 1.243 8 residues pruned to eliminate duplicates Z: 6 6.064 1.866 0.124 0.476 1.000 0.600 CB 1.325 6 residues pruned to eliminate duplicates Z: 18 6.415 1.795 0.189 0.314 0.765 0.235 CB 1.171 18 residues pruned to eliminate duplicates Z: 11 7.269 1.770 0.297 0.602 1.000 0.600 CB 0.908 16 residues pruned to eliminate duplicates Z: 6 4.745 2.132 0.169 0.543 0.800 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 19 4.731 1.837 0.056 0.369 0.722 0.500 CB 0.916 19 residues pruned to eliminate duplicates Z: 6 4.012 2.176 -0.111 0.613 0.800 0.200 CB 1.042 6 residues pruned to eliminate duplicates Z: 12 8.058 2.060 0.306 0.431 0.909 0.364 CB 1.067 15 residues pruned to eliminate duplicates Z: 7 4.452 1.864 0.301 0.644 0.833 0.167 CB 0.786 5 residues pruned to eliminate duplicates Z: 7 4.064 1.916 0.644 0.519 0.500 0.167 CB 1.034 7 residues pruned to eliminate duplicates Z: 7 5.070 1.427 0.548 0.574 0.833 0.500 CB 1.046 Z: 9 5.869 1.573 0.736 0.517 0.750 0.375 CB 0.996 6 residues pruned to eliminate duplicates Z: 9 5.136 1.603 0.723 0.726 0.750 0.750 CB 0.715 8 residues pruned to eliminate duplicates Z: 6 7.670 1.331 0.881 0.750 1.000 0.400 O 1.097 6 residues pruned to eliminate duplicates Z: 9 4.396 1.640 0.182 0.330 0.750 0.125 CB 1.287 Z: 6 4.097 1.878 0.549 0.555 0.800 0.400 CB 0.746 Z: 9 7.939 1.913 0.354 0.712 0.750 0.750 CB 1.193 6 residues pruned to eliminate duplicates Z: 9 4.260 1.701 0.635 0.657 0.625 0.375 CB 0.749 9 residues pruned to eliminate duplicates Z: 13 10.608 1.697 0.365 0.769 1.000 0.500 N 1.042 9 residues pruned to eliminate duplicates Z: 11 10.504 1.715 0.665 0.707 0.800 0.500 CB 1.205 11 residues pruned to eliminate duplicates Z: 8 9.202 1.704 0.471 0.812 1.000 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 13 2.296 1.829 0.076 0.274 0.833 0.250 CB 0.523 Z: 6 3.212 1.472 0.127 0.605 1.000 0.200 CB 0.783 6 residues pruned to eliminate duplicates Z: 7 3.051 1.497 0.196 0.689 0.833 0.167 N 0.702 Z: 6 2.476 1.515 -0.010 0.610 0.800 0.400 CB 0.831 6 residues pruned to eliminate duplicates Z: 20 9.047 1.789 0.185 0.527 0.737 0.368 N 1.294 27 residues pruned to eliminate duplicates Z: 15 6.574 1.930 0.061 0.381 0.714 0.214 CB 1.364 Z: 6 8.478 1.937 0.190 0.583 1.000 0.600 CB 1.518 11 residues pruned to eliminate duplicates Z: 10 12.049 1.764 0.658 0.632 1.000 0.667 CA 1.214 16 residues pruned to eliminate duplicates Z: 6 5.860 2.158 0.374 0.486 1.000 1.000 CB 0.897 6 residues pruned to eliminate duplicates Z: 12 9.109 2.116 0.241 0.378 1.000 0.545 CB 1.191 12 residues pruned to eliminate duplicates Z: 13 8.907 2.021 0.366 0.334 1.000 0.750 CB 1.117 12 residues pruned to eliminate duplicates Z: 8 2.742 1.780 0.556 0.294 0.857 0.714 CB 0.549 8 residues pruned to eliminate duplicates Z: 6 5.247 2.194 0.199 0.522 1.000 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 5.157 2.177 0.121 0.426 0.857 0.714 CB 1.007 9 residues pruned to eliminate duplicates Z: 8 3.009 1.595 -0.011 0.319 0.714 0.429 N 1.233 Z: 6 3.847 1.776 -0.008 0.287 0.800 0.200 CA 1.550 6 residues pruned to eliminate duplicates Z: 10 5.819 2.143 0.176 0.397 0.667 0.000 CB 1.287 10 residues pruned to eliminate duplicates Z: 7 5.518 2.021 0.303 0.541 0.833 0.667 CB 0.987 6 residues pruned to eliminate duplicates Z: 11 7.113 1.816 0.145 0.657 0.900 0.500 CB 1.038 14 residues pruned to eliminate duplicates Z: 8 8.060 1.765 0.279 0.720 0.857 0.571 CB 1.290 8 residues pruned to eliminate duplicates Z: 15 5.349 1.881 0.245 0.195 0.714 0.214 CB 1.230 17 residues pruned to eliminate duplicates Z: 7 4.263 1.829 0.204 0.557 0.667 0.000 CB 1.122 7 residues pruned to eliminate duplicates Z: 15 8.055 1.966 0.431 0.352 0.714 0.143 CB 1.257 15 residues pruned to eliminate duplicates Z: 10 4.967 1.882 0.355 0.472 0.556 0.333 N 1.203 10 residues pruned to eliminate duplicates Z: 8 5.167 1.793 0.323 0.597 0.714 0.714 CB 1.051 Z: 8 10.645 1.652 0.512 0.776 1.000 0.857 N 1.261 8 residues pruned to eliminate duplicates 7 1.756 1.546 0.266 0.827 0.833 0.333 CB 0.331 ? Z: 11 7.572 1.475 0.746 0.726 0.800 0.400 CB 0.948 11 residues pruned to eliminate duplicates Z: 11 5.735 1.600 0.450 0.477 0.700 0.500 N 1.143 9 residues pruned to eliminate duplicates Z: 9 10.763 1.599 0.623 0.803 0.875 0.750 CA 1.286 9 residues pruned to eliminate duplicates Z: 9 8.503 1.650 0.609 0.598 0.875 0.625 N 1.179 9 residues pruned to eliminate duplicates Z: 7 3.991 1.616 0.262 0.309 0.833 0.500 CB 1.185 7 residues pruned to eliminate duplicates Z: 7 4.126 1.625 0.336 0.206 0.833 0.500 N 1.318 6 residues pruned to eliminate duplicates 299 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 6 F: 11 G: 8 H: 6 I: 6 J: 9 K: 6 L: 8 M: 7 N: 10 O: 11 P: 10 Q: 7 R: 10 S: 9 T: 7 U: 7 V: 12 W: 10 X: 15 Y: 21 Z: 11 Z: 13 Z: 16 Z: 6 Z: 15 Z: 10 Z: 6 CC for partial structure against native data = 9.12 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.530, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.610, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6517 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 996 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.781 2.037 0.612 0.639 0.857 0.429 CB 1.035 B: 7 12.475 1.540 0.915 0.796 1.000 0.667 O 1.333 C: 9 2.623 1.603 0.725 0.062 0.750 0.500 N 0.795 D: 7 11.849 2.112 0.107 0.872 1.000 1.000 CA 1.507 E: 10 4.397 1.714 0.748 0.189 0.556 0.222 CB 1.278 F: 10 23.339 2.293 0.500 0.822 1.000 0.556 CB 1.711 7 residues pruned to eliminate duplicates G: 7 3.754 1.642 0.714 0.438 0.667 0.667 CB 0.871 H: 8 7.963 1.796 0.265 0.577 1.000 0.571 N 1.231 I: 6 2.939 2.023 0.166 0.530 0.400 0.200 CB 1.353 J: 6 16.609 2.219 0.732 0.810 1.000 1.000 CB 1.476 K: 14 8.884 1.938 0.190 0.504 0.846 0.462 CB 1.258 L: 9 6.479 1.530 0.483 0.760 0.875 0.500 CB 0.916 M: 6 4.794 1.802 0.667 0.285 0.600 0.400 CA 1.515 N: 16 7.519 1.952 0.258 0.308 0.933 0.267 CB 1.047 12 residues pruned to eliminate duplicates O: 6 3.601 1.738 0.249 0.797 0.600 0.400 N 0.953 P: 10 6.476 1.999 0.090 0.360 1.000 0.778 CB 1.152 10 residues pruned to eliminate duplicates Q: 12 10.926 2.080 0.350 0.486 1.000 0.545 CB 1.189 14 residues pruned to eliminate duplicates R: 8 6.596 1.887 0.683 0.830 0.857 0.857 CB 0.689 S: 7 7.218 1.924 0.064 0.678 1.000 0.667 N 1.223 T: 8 9.335 2.150 -0.033 0.825 0.857 0.714 O 1.494 U: 7 16.171 2.022 0.445 0.814 1.000 0.833 O 1.719 7 residues pruned to eliminate duplicates 6 1.494 1.506 0.327 0.375 0.600 0.400 CB 0.637 ? V: 13 4.915 1.641 0.376 0.317 0.750 0.417 CB 1.026 W: 7 4.970 1.869 0.533 0.427 1.000 0.667 CB 0.764 X: 10 7.880 1.915 0.622 0.378 0.889 0.333 CB 1.084 Y: 8 3.489 1.520 0.620 0.290 0.714 0.571 N 0.950 Z: 7 13.959 1.959 0.836 0.777 0.833 0.500 N 1.488 Z: 6 4.400 1.920 0.114 0.484 0.800 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 6 5.840 1.624 0.304 0.799 1.000 1.000 O 0.950 6 residues pruned to eliminate duplicates Z: 7 19.934 2.682 0.139 0.850 1.000 1.000 N 1.973 7 residues pruned to eliminate duplicates Z: 9 5.074 1.705 0.440 0.538 0.625 0.625 CB 1.127 9 residues pruned to eliminate duplicates Z: 12 3.835 1.817 0.245 0.278 0.727 0.636 CB 0.904 Z: 10 2.193 1.367 0.607 0.159 0.778 0.222 CB 0.649 Z: 7 7.031 1.744 0.473 0.848 0.833 0.667 CB 0.995 Z: 6 2.115 1.506 0.609 0.100 0.800 0.400 CB 0.813 Z: 6 2.700 2.145 -0.134 0.732 0.600 0.400 CB 0.880 Z: 10 12.655 1.873 0.677 0.849 1.000 0.889 CB 0.996 Z: 7 2.768 1.322 0.532 0.367 0.833 0.500 CB 0.772 Z: 8 3.256 1.639 0.313 0.538 0.714 0.714 CB 0.772 Z: 10 2.538 1.351 0.386 0.193 0.778 0.444 CB 0.839 6 1.506 1.378 0.275 0.284 0.800 0.400 CB 0.611 ? Z: 7 5.938 1.592 0.835 0.442 0.833 0.167 N 1.058 Z: 8 9.651 1.871 0.978 0.504 0.714 0.571 N 1.375 8 residues pruned to eliminate duplicates Z: 7 2.279 1.634 0.031 0.331 1.000 0.333 CB 0.665 Z: 6 2.397 1.927 0.278 0.613 0.600 0.600 CB 0.651 Z: 6 2.193 1.571 0.222 0.310 0.600 0.600 N 1.051 Z: 6 4.483 1.206 1.187 0.752 1.000 0.400 CB 0.607 Z: 6 5.034 1.833 0.416 0.821 1.000 1.000 CB 0.657 Z: 6 6.437 2.076 0.125 0.547 1.000 0.600 CB 1.178 6 residues pruned to eliminate duplicates Z: 7 9.498 2.020 0.082 0.826 1.000 1.000 CB 1.337 Z: 7 5.610 1.701 -0.003 0.830 1.000 0.667 CB 1.015 15 residues pruned to eliminate duplicates Z: 7 4.183 1.623 0.479 0.367 0.667 0.333 N 1.231 Z: 7 7.943 1.818 0.608 0.706 1.000 0.500 N 0.920 7 residues pruned to eliminate duplicates Z: 6 2.869 1.469 0.408 0.544 0.600 0.400 N 0.990 Z: 8 2.699 1.857 0.559 0.288 0.571 0.286 CB 0.783 8 residues pruned to eliminate duplicates Z: 7 2.416 1.727 0.146 0.407 0.833 0.333 CB 0.659 Z: 6 3.844 1.885 0.300 0.331 0.600 0.200 N 1.408 6 residues pruned to eliminate duplicates 6 1.771 1.324 0.494 0.218 0.800 0.200 CB 0.697 ? 6 1.964 1.697 0.076 0.304 0.600 0.400 CB 0.997 ? Z: 7 4.481 1.762 0.034 0.570 0.833 0.833 CB 1.126 Z: 6 3.949 1.624 0.252 0.470 1.000 0.800 CB 0.896 Z: 8 3.773 1.796 0.396 0.342 0.714 0.571 CB 0.946 8 residues pruned to eliminate duplicates 6 1.417 1.465 -0.147 0.300 0.600 0.600 N 1.057 ? Z: 8 5.023 1.769 0.476 0.349 0.714 0.714 CB 1.200 Z: 6 2.289 1.338 -0.074 0.632 0.800 0.600 CB 0.912 Z: 6 3.643 1.748 0.293 0.451 0.600 0.600 N 1.263 Z: 6 2.439 1.270 0.358 0.454 1.000 0.600 CB 0.663 Z: 14 4.343 1.995 -0.076 0.360 0.769 0.462 CB 0.987 14 residues pruned to eliminate duplicates Z: 6 12.208 1.931 0.740 0.811 1.000 0.800 CA 1.239 6 residues pruned to eliminate duplicates Z: 6 4.313 1.308 0.807 0.561 1.000 0.800 N 0.769 Z: 12 6.244 1.791 0.202 0.448 1.000 0.545 CB 0.923 10 residues pruned to eliminate duplicates Z: 7 3.620 1.347 0.345 0.503 1.000 0.333 CB 0.813 Z: 6 5.304 1.901 0.205 0.518 1.000 0.600 CB 1.017 7 residues pruned to eliminate duplicates Z: 6 3.150 1.164 0.492 0.558 1.000 0.400 CB 0.767 Z: 7 3.319 1.519 -0.014 0.416 0.833 0.500 CB 1.186 7 1.559 1.085 0.631 0.307 0.500 0.333 N 0.892 ? Z: 7 5.866 2.065 0.383 0.381 0.833 0.500 N 1.142 7 residues pruned to eliminate duplicates Z: 13 4.323 1.738 0.104 0.334 0.750 0.417 CB 1.039 Z: 8 2.012 1.353 0.327 0.305 0.571 0.286 N 0.920 6 1.732 1.704 0.637 0.100 0.600 0.200 CB 0.771 ? 7 1.354 1.334 0.157 0.350 0.667 0.500 CB 0.632 ? Z: 10 2.561 1.486 -0.041 0.339 0.778 0.444 CB 0.919 Z: 8 2.862 1.563 0.692 0.210 0.571 0.429 CB 1.008 Z: 6 2.781 1.490 0.179 0.569 0.800 0.400 CB 0.828 Z: 8 6.977 1.435 0.536 0.626 1.000 0.857 CB 1.063 Z: 10 11.210 1.561 0.816 0.803 1.000 0.556 CB 1.012 7 residues pruned to eliminate duplicates Z: 11 2.763 1.278 0.313 0.339 0.700 0.400 N 0.887 Z: 10 12.001 1.943 0.658 0.456 1.000 0.444 CB 1.299 Z: 11 3.946 1.330 0.645 0.356 0.800 0.600 N 0.833 Z: 8 20.919 1.781 1.449 0.771 1.000 0.571 N 1.426 Z: 9 10.358 2.101 0.222 0.446 0.875 0.625 N 1.724 Z: 6 5.475 1.743 0.410 0.482 0.800 0.800 CB 1.268 Z: 7 3.489 1.325 0.478 0.478 0.833 0.833 N 0.892 Z: 6 2.116 1.464 0.638 0.432 0.600 0.600 CB 0.706 4 residues pruned to eliminate duplicates Z: 7 2.921 1.728 0.341 0.330 0.833 0.667 CB 0.744 Z: 15 6.882 1.809 0.182 0.326 0.857 0.571 CB 1.214 15 residues pruned to eliminate duplicates Z: 11 6.248 1.460 0.622 0.359 0.800 0.700 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 2.617 1.315 0.119 0.643 0.800 0.600 O 0.870 Z: 6 4.817 1.838 0.099 0.441 0.800 0.400 CB 1.416 7 residues pruned to eliminate duplicates Z: 6 4.617 1.483 0.739 0.479 0.800 0.600 N 1.022 6 1.866 1.486 0.310 0.309 0.800 0.600 CB 0.662 ? Z: 8 13.409 1.743 0.456 0.779 1.000 0.857 N 1.561 7 residues pruned to eliminate duplicates Z: 13 6.375 1.571 0.401 0.480 0.750 0.417 CB 1.138 6 1.540 1.210 -0.008 0.280 0.800 0.600 N 0.920 ? 6 1.023 1.594 0.080 0.300 0.600 0.600 N 0.554 ? Z: 8 4.604 1.641 0.234 0.309 0.857 0.571 N 1.240 Z: 6 4.598 1.378 0.416 0.661 1.000 1.000 CB 0.908 Z: 8 2.168 1.271 0.690 0.281 0.571 0.429 N 0.855 Z: 8 2.798 1.379 0.229 0.311 0.714 0.286 N 1.078 Z: 9 4.387 1.682 0.780 0.298 0.625 0.500 N 1.039 9 residues pruned to eliminate duplicates Z: 7 2.116 1.177 0.080 0.332 1.000 0.500 N 0.817 6 1.872 1.369 1.246 0.229 0.600 0.400 N 0.623 ? Z: 7 2.514 1.270 0.440 0.432 0.833 0.667 CB 0.723 Z: 9 4.075 1.369 0.319 0.519 0.875 0.375 CB 0.895 Z: 6 2.143 1.353 0.361 0.229 0.600 0.200 CB 1.191 Z: 6 4.041 1.382 0.518 0.828 1.000 0.600 CB 0.649 Z: 6 4.409 1.476 0.705 0.292 1.000 0.600 CA 0.989 Z: 7 3.466 1.640 0.724 0.362 0.833 0.333 CB 0.697 8 1.677 1.624 0.226 0.374 0.571 0.286 CB 0.637 ? Z: 7 3.252 1.401 0.737 0.247 0.833 0.667 CB 0.876 Z: 10 6.793 1.499 0.408 0.665 0.889 0.556 CB 1.036 7 residues pruned to eliminate duplicates Z: 13 5.893 1.836 0.143 0.409 0.750 0.333 CB 1.190 15 residues pruned to eliminate duplicates 6 1.643 1.226 0.188 0.298 0.800 0.600 N 0.790 ? 7 1.711 1.543 0.307 0.401 0.500 0.333 O 0.769 ? 6 1.925 1.136 0.241 0.581 0.800 0.800 O 0.707 ? 7 1.259 1.098 0.245 0.169 0.833 0.667 C 0.675 ? 6 1.336 1.375 0.230 0.387 0.800 0.400 CB 0.498 ? Z: 8 3.220 1.564 0.563 0.243 0.857 0.286 CB 0.782 Z: 7 2.119 1.395 0.351 0.448 0.667 0.667 N 0.726 Z: 7 3.098 1.571 0.577 0.284 0.667 0.500 N 0.977 Z: 7 4.966 1.636 1.130 0.406 0.667 0.500 N 0.964 Z: 6 2.158 1.261 0.198 0.361 0.800 0.600 CB 0.928 7 1.640 1.100 0.140 0.318 0.833 0.333 O 0.784 ? Z: 7 3.264 1.506 0.104 0.451 0.833 0.333 CB 1.011 Z: 6 2.753 1.530 0.850 0.396 1.000 0.600 CB 0.486 Z: 6 5.735 1.867 0.364 0.781 1.000 0.600 CB 0.786 Z: 6 2.407 1.285 0.270 0.355 0.800 0.400 O 0.964 Z: 6 5.037 1.630 0.154 0.682 1.000 0.600 N 1.013 Z: 10 5.540 1.430 0.537 0.676 0.889 0.778 CB 0.804 10 residues pruned to eliminate duplicates Z: 8 8.628 1.553 0.943 0.409 1.000 0.286 CB 1.189 7 1.409 1.196 0.510 0.244 0.833 0.500 CB 0.513 ? Z: 6 3.064 1.257 0.336 0.345 1.000 0.800 N 0.965 Z: 6 2.527 1.241 0.540 0.290 0.800 0.600 C 0.936 Z: 6 4.657 1.853 0.487 0.502 1.000 0.800 CB 0.755 4 residues pruned to eliminate duplicates 8 1.690 1.608 0.100 0.247 0.714 0.571 CB 0.677 ? Z: 6 3.867 1.568 0.274 0.435 0.800 0.400 CA 1.158 Z: 11 2.158 1.216 0.230 0.354 0.700 0.400 CB 0.763 Using tripeptides from previous cycle as seeds Z: 7 13.612 2.171 0.677 0.799 1.000 0.833 CB 1.175 7 residues pruned to eliminate duplicates Z: 7 8.835 1.909 1.030 0.514 0.833 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 9 8.247 1.893 0.399 0.511 0.875 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 8 15.139 1.938 0.729 0.597 1.000 0.571 O 1.557 6 residues pruned to eliminate duplicates Z: 7 21.653 2.239 0.662 0.786 1.000 1.000 CB 1.847 8 residues pruned to eliminate duplicates Z: 6 4.504 1.569 0.460 0.449 0.800 0.400 O 1.158 Z: 8 10.686 2.291 -0.001 0.761 0.857 0.571 CB 1.634 6 residues pruned to eliminate duplicates Z: 8 11.277 2.308 0.063 0.851 1.000 0.857 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 8.704 2.364 -0.194 0.711 1.000 0.375 CB 1.333 9 residues pruned to eliminate duplicates Z: 9 10.173 2.082 0.111 0.780 0.875 0.750 N 1.389 9 residues pruned to eliminate duplicates Z: 10 11.172 2.234 0.368 0.647 0.889 0.667 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 9.218 2.380 -0.049 0.634 0.857 0.571 CB 1.584 8 residues pruned to eliminate duplicates Z: 9 9.077 2.409 0.184 0.524 0.875 0.250 CB 1.256 9 residues pruned to eliminate duplicates Z: 8 6.941 2.381 0.158 0.481 0.714 0.286 CB 1.358 8 residues pruned to eliminate duplicates Z: 7 6.017 1.793 0.635 0.463 0.833 0.333 N 1.045 6 residues pruned to eliminate duplicates Z: 7 7.046 1.714 0.627 0.542 1.000 0.500 N 0.991 6 residues pruned to eliminate duplicates Z: 6 7.560 1.970 0.669 0.441 0.800 0.400 N 1.367 6 residues pruned to eliminate duplicates Z: 8 6.556 1.714 0.709 0.428 1.000 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 6 2.033 1.397 0.233 0.362 0.800 0.400 N 0.766 6 residues pruned to eliminate duplicates Z: 7 10.377 1.942 0.569 0.609 0.833 0.500 N 1.504 Z: 6 11.305 2.056 0.586 0.775 0.800 0.400 N 1.521 6 residues pruned to eliminate duplicates Z: 7 14.365 2.057 0.369 0.778 1.000 0.500 N 1.629 8 residues pruned to eliminate duplicates Z: 10 4.384 1.559 0.725 0.744 0.889 0.778 CB 0.491 6 residues pruned to eliminate duplicates Z: 9 6.840 1.793 0.536 0.673 0.875 0.625 CB 0.855 11 residues pruned to eliminate duplicates Z: 7 3.372 1.620 0.778 0.615 0.833 0.667 CB 0.514 6 residues pruned to eliminate duplicates Z: 10 4.265 1.616 0.544 0.647 0.778 0.667 CB 0.639 10 residues pruned to eliminate duplicates Z: 15 6.673 1.637 0.415 0.462 0.857 0.500 CB 0.934 9 residues pruned to eliminate duplicates Z: 9 5.962 1.782 0.488 0.522 0.875 0.500 CB 0.890 9 residues pruned to eliminate duplicates Z: 12 5.578 1.653 0.653 0.217 0.818 0.091 CB 1.050 12 residues pruned to eliminate duplicates Z: 15 5.940 1.644 1.026 0.134 0.714 0.286 CB 1.053 14 residues pruned to eliminate duplicates Z: 7 5.215 1.723 0.819 0.391 0.833 0.667 N 0.915 Z: 6 3.436 1.848 -0.174 0.263 1.000 0.800 N 1.320 6 residues pruned to eliminate duplicates Z: 6 7.943 1.742 0.171 0.770 1.000 1.000 CA 1.371 Z: 7 6.483 1.730 0.282 0.705 1.000 0.500 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 7.802 1.736 0.225 0.760 1.000 0.800 CB 1.302 6 residues pruned to eliminate duplicates Z: 6 3.366 1.800 0.018 0.700 1.000 0.600 CB 0.685 6 residues pruned to eliminate duplicates Z: 7 5.916 1.625 0.385 0.642 1.000 0.667 CB 0.940 7 residues pruned to eliminate duplicates Z: 9 4.680 1.748 0.689 0.376 0.625 0.500 N 1.024 Z: 7 9.573 1.917 0.263 0.789 0.833 0.500 CB 1.503 12 residues pruned to eliminate duplicates Z: 8 11.080 1.673 0.529 0.733 1.000 0.857 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 9.675 1.791 0.488 0.660 0.778 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 9 8.776 1.820 0.324 0.759 0.875 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 8 8.419 1.672 0.518 0.639 0.857 0.429 CB 1.284 Z: 10 10.488 1.735 0.412 0.773 0.889 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 10 16.832 1.963 0.836 0.699 1.000 0.778 CB 1.298 10 residues pruned to eliminate duplicates Z: 8 10.722 1.827 1.006 0.555 1.000 0.571 CB 1.048 8 residues pruned to eliminate duplicates Z: 7 10.996 1.964 0.708 0.775 0.833 0.333 N 1.259 7 residues pruned to eliminate duplicates Z: 12 11.727 1.847 0.522 0.611 0.909 0.455 CB 1.245 12 residues pruned to eliminate duplicates Z: 10 14.720 2.036 0.779 0.664 0.889 0.444 CB 1.308 9 residues pruned to eliminate duplicates Z: 9 14.368 2.099 0.436 0.813 0.875 0.750 CB 1.467 9 residues pruned to eliminate duplicates Z: 9 11.527 2.114 0.652 0.791 0.750 0.750 CB 1.205 9 residues pruned to eliminate duplicates Z: 9 13.675 2.049 0.711 0.680 1.000 0.750 CB 1.169 9 residues pruned to eliminate duplicates Z: 7 4.562 1.545 0.181 0.665 0.833 0.500 N 1.052 Z: 6 4.310 1.458 0.239 0.742 1.000 1.000 N 0.859 6 residues pruned to eliminate duplicates Z: 11 7.537 1.511 0.408 0.716 0.900 0.700 CB 1.024 9 residues pruned to eliminate duplicates Z: 10 8.284 1.471 0.316 0.853 0.889 0.556 CB 1.186 10 residues pruned to eliminate duplicates Z: 8 10.238 1.475 0.728 0.741 1.000 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 6 6.945 1.547 0.572 0.751 1.000 0.800 O 1.021 5 residues pruned to eliminate duplicates Z: 8 8.945 1.715 0.269 0.728 1.000 0.857 CB 1.266 7 residues pruned to eliminate duplicates Z: 10 8.368 1.742 0.372 0.706 0.778 0.444 CB 1.244 9 residues pruned to eliminate duplicates Z: 8 6.331 1.751 0.108 0.669 0.714 0.429 N 1.477 8 residues pruned to eliminate duplicates Z: 8 8.460 1.860 0.317 0.722 0.857 0.571 N 1.247 8 residues pruned to eliminate duplicates Z: 7 7.135 1.920 0.253 0.607 1.000 0.500 CB 1.095 7 residues pruned to eliminate duplicates Z: 13 7.903 1.801 0.259 0.513 0.750 0.417 N 1.324 7 residues pruned to eliminate duplicates Z: 6 9.817 2.138 0.043 0.847 1.000 1.000 CB 1.462 8 residues pruned to eliminate duplicates Z: 7 6.518 2.070 -0.105 0.804 1.000 1.000 CB 1.102 7 residues pruned to eliminate duplicates Z: 8 7.634 1.889 0.099 0.813 1.000 0.857 CB 1.058 7 residues pruned to eliminate duplicates Z: 7 20.277 2.195 0.622 0.863 1.000 0.667 CA 1.705 7 residues pruned to eliminate duplicates Z: 6 11.947 1.954 0.585 0.840 1.000 0.600 CA 1.288 6 residues pruned to eliminate duplicates Z: 9 12.922 1.981 0.607 0.638 0.875 0.375 CB 1.441 9 residues pruned to eliminate duplicates Z: 7 21.892 2.205 0.802 0.866 1.000 0.833 CB 1.647 7 residues pruned to eliminate duplicates Z: 12 8.563 1.542 0.626 0.651 0.909 0.545 CB 0.984 6 residues pruned to eliminate duplicates Z: 11 8.101 1.460 0.612 0.704 0.900 0.400 CB 1.005 12 residues pruned to eliminate duplicates Z: 9 5.018 1.336 0.302 0.685 1.000 0.625 CB 0.860 9 residues pruned to eliminate duplicates Z: 11 3.531 1.499 0.260 0.305 0.600 0.200 N 1.224 Z: 11 6.580 1.631 0.478 0.374 0.800 0.500 N 1.234 20 residues pruned to eliminate duplicates Z: 10 4.643 1.580 0.310 0.607 0.667 0.444 CB 1.013 10 residues pruned to eliminate duplicates Z: 7 5.286 1.660 0.722 0.629 0.667 0.500 N 1.004 7 residues pruned to eliminate duplicates Z: 8 9.501 2.386 0.037 0.682 1.000 0.571 N 1.228 Z: 8 12.017 2.182 0.231 0.660 0.857 0.714 CA 1.700 8 residues pruned to eliminate duplicates Z: 9 19.345 2.451 0.224 0.858 1.000 1.000 CA 1.679 26 residues pruned to eliminate duplicates Z: 9 15.075 2.304 0.253 0.839 1.000 0.750 N 1.378 9 residues pruned to eliminate duplicates Z: 8 22.203 2.614 0.285 0.788 1.000 0.571 N 1.940 10 residues pruned to eliminate duplicates Z: 6 10.996 2.224 0.247 0.825 1.000 0.600 CA 1.339 6 residues pruned to eliminate duplicates Z: 9 9.721 2.156 0.969 0.467 0.750 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 9 10.232 2.252 0.684 0.419 0.875 0.375 CB 1.187 10 residues pruned to eliminate duplicates Z: 6 5.941 1.578 0.693 0.425 1.000 0.400 O 1.076 6 residues pruned to eliminate duplicates Z: 13 9.183 2.016 0.024 0.426 1.000 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 14 15.636 2.027 0.482 0.387 1.000 0.462 CB 1.628 25 residues pruned to eliminate duplicates Z: 6 4.931 1.727 0.102 0.490 1.000 1.000 CB 1.169 6 residues pruned to eliminate duplicates Z: 12 8.524 2.093 0.184 0.365 0.818 0.455 CB 1.466 12 residues pruned to eliminate duplicates Z: 13 11.956 2.038 0.295 0.523 1.000 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 14 10.317 2.081 0.121 0.469 0.923 0.538 CB 1.370 14 residues pruned to eliminate duplicates Z: 13 11.253 2.123 0.314 0.460 0.833 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 14 8.157 2.025 0.159 0.376 0.846 0.538 CB 1.300 14 residues pruned to eliminate duplicates Z: 6 5.456 2.015 0.166 0.298 1.000 0.400 CA 1.301 6 residues pruned to eliminate duplicates Z: 6 2.167 1.407 0.307 0.333 0.800 0.400 O 0.791 6 1.291 1.497 -0.067 0.445 0.800 0.400 CB 0.547 ? Z: 9 4.605 1.627 0.274 0.679 0.750 0.375 CB 0.888 Z: 8 3.634 1.254 0.570 0.354 0.857 0.143 N 0.952 Z: 8 5.182 1.586 0.339 0.725 0.857 0.429 CB 0.878 7 residues pruned to eliminate duplicates Z: 6 2.680 1.199 0.727 0.578 1.000 0.400 N 0.537 4 residues pruned to eliminate duplicates Z: 6 2.809 1.398 0.728 0.686 0.800 0.800 CB 0.548 6 residues pruned to eliminate duplicates Z: 7 5.358 1.733 0.547 0.286 1.000 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 7 3.159 1.657 0.253 0.225 0.833 0.500 CB 1.028 Z: 6 4.063 1.691 0.530 0.635 0.600 0.400 CB 1.031 Z: 12 9.670 1.680 0.531 0.669 0.909 0.455 CB 1.066 6 residues pruned to eliminate duplicates Z: 11 8.466 1.566 0.395 0.698 0.800 0.300 CA 1.279 11 residues pruned to eliminate duplicates Z: 10 8.453 1.729 0.226 0.689 0.889 0.667 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 5.909 1.665 0.133 0.503 1.000 0.500 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 5.395 1.684 0.322 0.830 0.857 0.714 CB 0.804 8 residues pruned to eliminate duplicates Z: 7 9.006 1.921 0.483 0.465 0.833 0.500 CA 1.606 7 residues pruned to eliminate duplicates Z: 16 4.819 1.449 0.445 0.357 0.867 0.333 N 0.800 Z: 8 2.990 1.224 0.604 0.595 0.857 0.429 N 0.613 8 residues pruned to eliminate duplicates 6 1.981 1.449 0.394 0.307 0.600 0.400 CB 0.906 ? Z: 7 5.136 1.409 0.386 0.590 1.000 0.667 CA 0.984 14 residues pruned to eliminate duplicates Z: 9 4.607 1.952 0.191 0.476 0.875 0.750 CB 0.820 9 residues pruned to eliminate duplicates Z: 11 6.910 1.894 0.347 0.373 0.800 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 9 7.345 1.868 0.063 0.469 1.000 0.500 N 1.350 9 residues pruned to eliminate duplicates Z: 7 8.554 2.214 0.148 0.480 0.833 0.833 CB 1.683 7 residues pruned to eliminate duplicates 8 1.638 1.794 0.452 0.231 0.571 0.286 CB 0.569 ? Z: 11 6.131 1.914 0.175 0.337 0.800 0.600 CB 1.287 11 residues pruned to eliminate duplicates Z: 7 4.768 1.581 0.478 0.357 0.833 0.333 CB 1.167 Z: 6 5.455 1.626 0.542 0.433 0.800 0.400 N 1.304 7 residues pruned to eliminate duplicates Z: 6 4.148 1.736 0.403 0.329 0.800 0.600 N 1.149 6 residues pruned to eliminate duplicates Z: 11 4.127 1.815 0.113 0.296 0.700 0.000 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 4.790 1.800 0.086 0.517 0.875 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 12 6.248 1.949 0.153 0.226 0.818 0.273 CB 1.411 12 residues pruned to eliminate duplicates Z: 6 3.220 1.864 0.261 0.221 0.800 0.800 CB 1.062 Z: 7 4.227 1.706 0.348 0.549 0.667 0.500 CB 1.074 13 residues pruned to eliminate duplicates Z: 7 4.347 1.740 0.344 0.572 0.833 0.500 CB 0.850 7 residues pruned to eliminate duplicates Z: 6 4.906 1.667 0.008 0.747 1.000 0.600 CB 1.046 8 residues pruned to eliminate duplicates Z: 7 6.819 1.821 0.011 0.838 1.000 1.000 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 6.669 1.671 0.544 0.535 0.833 0.500 N 1.224 4 residues pruned to eliminate duplicates Z: 6 9.133 1.840 0.886 0.676 0.800 0.600 CB 1.251 6 residues pruned to eliminate duplicates Z: 9 9.341 1.664 0.425 0.597 0.875 0.500 CA 1.450 9 residues pruned to eliminate duplicates Z: 8 4.917 1.697 0.354 0.580 0.857 0.429 CB 0.874 8 residues pruned to eliminate duplicates Z: 10 7.403 1.632 0.183 0.624 0.889 0.556 O 1.280 10 residues pruned to eliminate duplicates Z: 13 10.906 1.372 0.681 0.816 1.000 1.000 CB 1.037 13 residues pruned to eliminate duplicates Z: 10 8.381 1.587 0.603 0.704 0.778 0.444 N 1.173 10 residues pruned to eliminate duplicates Z: 7 3.081 1.569 0.437 0.241 1.000 0.167 N 0.753 8 residues pruned to eliminate duplicates Z: 8 3.448 1.562 0.185 0.300 0.857 0.429 CB 1.027 7 residues pruned to eliminate duplicates 313 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 8 E: 11 F: 6 G: 6 H: 7 I: 7 J: 8 K: 6 L: 7 M: 11 N: 9 O: 6 P: 10 Q: 6 R: 7 S: 13 T: 11 U: 7 V: 9 W: 10 X: 8 Y: 7 Z: 13 Z: 9 Z: 14 Z: 12 Z: 9 Z: 13 Z: 6 Z: 16 Z: 13 Z: 8 CC for partial structure against native data = 9.65 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.512, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.616, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.687 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.695 for dens.mod. cycle 8 = 0.300, Contrast = 0.591, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.589, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6477 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 984 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.332 1.980 -0.055 0.777 1.000 0.500 CB 1.235 B: 9 5.317 1.971 -0.024 0.523 0.875 0.375 CB 1.092 C: 6 10.949 2.071 0.336 0.657 1.000 0.800 CA 1.529 D: 7 7.194 1.880 0.331 0.668 0.833 0.667 O 1.206 E: 7 15.126 2.072 0.512 0.807 1.000 0.667 CB 1.508 F: 7 4.285 1.961 0.546 0.408 0.500 0.500 CB 1.271 G: 7 6.856 1.951 0.614 0.552 0.833 0.500 N 1.014 H: 6 5.176 1.947 0.138 0.566 0.800 0.400 CB 1.225 I: 12 10.253 2.134 0.572 0.338 0.727 0.636 CB 1.512 J: 10 11.968 2.379 0.343 0.362 1.000 0.556 CB 1.449 11 residues pruned to eliminate duplicates K: 9 8.828 1.924 0.035 0.830 1.000 0.750 CB 1.177 L: 13 6.627 1.986 0.190 0.290 0.833 0.500 CB 1.229 M: 13 7.058 1.950 0.271 0.271 0.917 0.667 CB 1.163 13 residues pruned to eliminate duplicates N: 15 15.793 1.692 0.519 0.816 1.000 0.857 N 1.248 O: 6 8.230 2.134 0.231 0.511 1.000 0.800 CB 1.386 P: 10 8.484 2.205 0.135 0.405 0.778 0.667 N 1.606 10 residues pruned to eliminate duplicates Q: 7 5.200 2.003 0.314 0.705 0.667 0.667 CB 1.004 R: 8 8.600 2.206 0.686 0.330 0.714 0.286 CB 1.474 S: 7 14.083 2.179 0.595 0.664 1.000 0.833 CB 1.421 6 residues pruned to eliminate duplicates T: 8 5.329 1.849 1.389 0.720 0.714 0.571 CB 0.523 U: 6 6.138 1.889 0.379 0.546 0.800 0.600 CB 1.260 5 residues pruned to eliminate duplicates V: 11 6.216 1.958 0.246 0.307 0.700 0.400 CB 1.426 W: 8 4.453 1.668 0.396 0.463 0.714 0.571 CB 1.050 8 residues pruned to eliminate duplicates X: 10 10.258 1.937 0.076 0.784 0.889 0.667 N 1.436 Y: 11 14.586 2.216 0.379 0.422 1.000 0.700 CB 1.638 11 residues pruned to eliminate duplicates Z: 8 9.252 2.022 0.289 0.470 1.000 0.429 CB 1.383 7 residues pruned to eliminate duplicates Z: 17 7.396 2.009 0.456 0.306 0.812 0.438 CB 0.965 11 residues pruned to eliminate duplicates 6 1.516 1.461 0.214 0.299 0.400 0.400 CB 1.197 ? Z: 6 9.684 2.370 1.261 0.445 0.600 0.600 CB 1.426 Z: 7 11.723 2.117 0.543 0.682 0.833 0.833 CB 1.488 Z: 8 7.960 2.027 0.398 0.383 0.857 0.571 N 1.402 8 residues pruned to eliminate duplicates Z: 6 6.075 2.022 -0.013 0.593 1.000 0.800 CB 1.246 6 residues pruned to eliminate duplicates Z: 10 7.218 1.795 0.366 0.740 0.889 0.333 CB 0.890 Z: 6 3.740 1.347 0.450 0.642 0.800 0.600 CA 0.937 Z: 8 6.230 1.875 0.274 0.447 0.857 0.286 CB 1.214 Z: 6 3.310 1.504 0.569 0.781 0.800 0.800 N 0.612 Z: 11 11.621 1.931 0.375 0.689 0.900 0.600 CB 1.293 Z: 6 3.143 2.101 0.569 0.336 0.400 0.400 CB 1.275 Z: 10 9.003 1.924 0.211 0.678 0.778 0.444 CA 1.405 Z: 7 3.558 1.928 0.200 0.442 0.667 0.500 CB 1.000 Z: 10 13.233 1.915 1.021 0.504 0.778 0.556 CB 1.460 11 residues pruned to eliminate duplicates Z: 7 3.633 1.463 0.152 0.669 0.833 0.500 CB 0.904 Z: 7 2.003 1.673 -0.136 0.307 0.833 0.500 CB 0.840 Z: 6 2.859 1.597 0.330 0.461 1.000 0.800 CB 0.626 Z: 6 4.233 1.779 0.405 0.446 0.800 0.600 CB 1.001 Z: 10 10.841 1.944 0.408 0.731 0.889 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 12 3.025 1.439 0.410 0.153 0.636 0.182 CB 1.081 Z: 6 3.545 1.575 0.602 0.499 0.600 0.600 CB 1.048 Z: 8 3.043 1.692 0.188 0.714 0.714 0.429 CB 0.660 Z: 7 3.592 1.979 0.277 0.568 0.500 0.333 CB 1.086 6 residues pruned to eliminate duplicates Z: 7 3.246 1.514 0.448 0.289 0.667 0.500 CB 1.150 Z: 11 3.821 1.512 0.375 0.266 0.700 0.400 N 1.085 Z: 11 4.588 1.729 0.552 0.274 0.700 0.400 CB 0.998 Z: 10 5.171 1.758 -0.079 0.737 0.778 0.556 CB 1.106 10 residues pruned to eliminate duplicates Z: 6 2.666 1.271 0.226 0.661 1.000 1.000 C 0.659 7 1.772 1.536 -0.219 0.692 0.667 0.667 N 0.759 ? Z: 7 7.153 1.845 -0.041 0.819 1.000 0.833 N 1.252 Z: 7 14.799 2.096 0.622 0.840 1.000 0.667 CB 1.327 7 residues pruned to eliminate duplicates Z: 8 7.712 1.740 0.311 0.794 0.857 0.857 CB 1.152 7 residues pruned to eliminate duplicates Z: 8 2.140 1.466 0.166 0.230 0.714 0.714 CB 0.907 Z: 6 3.977 1.819 0.249 0.458 0.800 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 8 5.222 1.471 0.694 0.392 0.714 0.571 N 1.243 Z: 6 5.836 1.402 0.199 0.835 1.000 0.600 CA 1.163 Z: 9 4.602 1.656 0.292 0.538 0.625 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 6 6.512 1.874 0.317 0.476 0.800 0.400 CB 1.512 Z: 8 4.854 1.686 0.631 0.335 0.714 0.571 CB 1.119 Z: 7 3.123 1.998 0.828 0.579 0.667 0.500 CB 0.485 7 residues pruned to eliminate duplicates Z: 8 3.455 1.882 -0.006 0.463 0.714 0.286 CB 1.015 Z: 11 10.095 2.073 0.473 0.832 0.900 0.900 CB 0.872 9 residues pruned to eliminate duplicates Z: 6 3.780 1.820 0.825 0.443 0.800 0.400 N 0.675 Z: 15 13.536 1.594 0.720 0.834 1.000 0.714 CB 0.989 15 residues pruned to eliminate duplicates Z: 7 3.978 1.480 0.646 0.743 0.667 0.167 CB 0.805 7 residues pruned to eliminate duplicates Z: 7 6.886 1.810 0.557 0.366 1.000 0.667 N 1.152 Z: 7 3.778 1.690 0.164 0.596 1.000 0.500 CB 0.715 7 1.511 1.224 0.288 0.260 0.667 0.333 O 0.772 ? Z: 9 12.288 2.129 0.456 0.785 0.750 0.625 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 2.931 1.648 0.281 0.390 0.600 0.400 N 1.162 Z: 15 10.899 1.911 0.406 0.476 0.857 0.714 CB 1.296 15 residues pruned to eliminate duplicates Z: 7 9.753 2.130 0.811 0.808 0.833 0.833 N 0.947 8 residues pruned to eliminate duplicates Z: 9 11.785 1.829 0.490 0.667 1.000 0.625 N 1.310 9 residues pruned to eliminate duplicates Z: 6 4.092 1.352 0.372 0.706 0.800 0.400 N 1.023 Z: 8 5.244 1.565 0.650 0.861 1.000 0.714 CB 0.564 8 residues pruned to eliminate duplicates Z: 7 5.752 1.750 0.603 0.637 0.833 0.500 CB 0.884 7 residues pruned to eliminate duplicates 6 1.328 1.493 0.551 0.263 0.400 0.400 O 0.841 ? Z: 8 5.946 1.691 0.041 0.734 0.857 0.429 CA 1.206 7 residues pruned to eliminate duplicates Z: 15 7.734 1.357 0.505 0.751 0.929 0.643 CB 0.871 15 residues pruned to eliminate duplicates 6 1.767 1.858 0.464 0.388 0.400 0.400 CB 0.818 ? Z: 7 3.124 1.395 0.626 0.293 0.833 0.500 CB 0.851 Z: 8 5.333 1.737 -0.073 0.602 0.857 0.571 CB 1.325 Z: 10 6.340 1.587 0.313 0.732 1.000 0.556 CB 0.823 7 residues pruned to eliminate duplicates Z: 6 2.104 1.546 0.188 0.286 0.800 0.600 N 0.815 Z: 9 9.797 2.198 0.152 0.824 1.000 0.500 CB 1.033 10 residues pruned to eliminate duplicates Z: 6 2.726 1.130 0.553 0.431 0.800 0.600 N 0.932 Z: 6 2.516 1.522 0.409 0.301 0.800 0.400 CB 0.820 Z: 6 3.469 1.762 0.303 0.345 0.800 0.800 CB 0.999 Z: 8 5.915 1.592 0.755 0.485 0.714 0.571 N 1.137 6 1.400 1.424 0.358 0.157 0.800 0.200 CB 0.616 ? Z: 6 4.497 1.286 1.032 0.821 0.800 0.800 CA 0.729 Z: 6 5.863 1.628 0.243 0.564 1.000 0.600 N 1.218 Z: 7 4.758 1.893 0.190 0.451 0.833 0.833 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 4.251 1.627 0.441 0.316 0.800 0.600 O 1.242 Z: 7 3.160 1.587 0.335 0.463 1.000 0.333 CB 0.633 Z: 6 2.326 1.353 0.313 0.752 0.800 0.600 CB 0.584 Z: 6 5.628 1.453 0.758 0.792 1.000 0.800 CB 0.763 Z: 12 6.271 1.847 0.396 0.394 0.909 0.545 CB 0.902 12 residues pruned to eliminate duplicates Z: 15 12.504 1.705 0.344 0.783 0.929 0.643 CB 1.224 15 residues pruned to eliminate duplicates Z: 6 2.873 1.498 0.504 0.400 0.800 0.400 CB 0.791 Z: 6 2.912 1.027 0.985 0.810 1.000 1.000 N 0.488 Z: 7 5.100 2.108 0.236 0.475 0.667 0.667 CB 1.230 5 residues pruned to eliminate duplicates Z: 10 9.226 1.672 0.563 0.535 0.889 0.444 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 2.515 1.361 0.604 0.355 0.600 0.400 CB 1.004 Z: 8 5.244 1.694 0.926 0.229 0.714 0.429 CB 1.167 6 1.580 1.740 0.427 0.100 0.400 0.200 N 1.186 ? 6 1.659 1.316 0.220 0.588 0.800 0.600 N 0.530 ? Z: 6 4.798 1.377 0.153 0.716 1.000 1.000 C 1.113 Z: 14 4.687 1.786 0.393 0.130 0.769 0.385 CB 1.078 Z: 7 4.558 1.682 0.340 0.594 0.833 0.833 CB 0.905 Z: 9 4.608 1.478 0.164 0.558 0.875 0.375 CB 1.023 Z: 7 2.150 1.493 0.345 0.350 0.667 0.500 CB 0.772 7 1.830 1.521 0.671 0.254 0.667 0.500 CB 0.585 ? 6 0.840 1.087 0.107 0.189 0.800 0.600 CB 0.566 ? Z: 7 4.550 1.563 0.700 0.500 0.667 0.333 CB 1.049 8 residues pruned to eliminate duplicates Z: 9 2.557 1.342 0.339 0.212 0.750 0.250 N 0.941 6 1.898 1.389 0.719 0.393 0.800 0.400 N 0.497 ? Z: 9 5.816 1.578 0.280 0.780 0.875 0.750 CB 0.909 9 residues pruned to eliminate duplicates Z: 6 3.065 1.965 -0.145 0.230 0.800 0.600 N 1.396 Z: 14 4.118 1.521 0.371 0.217 0.846 0.385 CB 0.903 Z: 6 4.326 1.571 0.080 0.501 1.000 0.600 CB 1.139 Z: 6 3.034 2.215 -0.053 0.386 0.600 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 8 2.101 1.601 0.043 0.120 0.714 0.429 CB 1.075 Z: 6 2.952 1.385 0.079 0.489 1.000 1.000 C 0.893 Z: 6 2.293 1.298 0.439 0.214 0.800 0.000 N 0.961 Z: 7 8.444 1.816 0.507 0.757 0.833 0.500 CB 1.203 Z: 6 2.272 1.458 0.693 0.393 0.600 0.400 N 0.769 5 residues pruned to eliminate duplicates 6 1.736 1.535 0.382 0.272 0.400 0.200 N 1.186 ? 7 1.745 1.392 0.103 0.398 0.667 0.500 CB 0.775 ? Z: 8 2.476 1.234 0.880 0.224 0.714 0.286 CB 0.779 6 1.198 1.241 0.265 0.100 0.600 0.400 CB 0.948 ? Z: 6 3.876 1.381 0.587 0.312 1.000 0.600 CB 0.975 Z: 12 3.134 1.326 0.547 0.248 0.909 0.364 CB 0.677 Z: 8 3.145 1.625 0.728 0.071 0.714 0.571 CB 1.038 Z: 7 2.839 1.843 -0.008 0.363 0.667 0.500 N 1.102 Z: 7 2.070 1.292 0.113 0.410 0.667 0.667 CB 0.969 Z: 6 2.415 1.424 0.195 0.575 0.800 0.600 N 0.738 6 1.978 1.249 0.149 0.540 0.800 0.600 CB 0.741 ? Z: 14 8.622 1.724 0.535 0.620 0.846 0.538 CB 0.954 12 residues pruned to eliminate duplicates Z: 6 2.108 1.323 0.859 0.415 0.800 0.800 N 0.523 Z: 10 4.006 1.501 0.194 0.334 0.778 0.222 N 1.148 6 0.454 0.980 0.341 0.294 0.600 0.600 O 0.324 ? Z: 8 2.713 1.593 -0.003 0.206 0.714 0.571 CB 1.281 Z: 6 3.135 1.714 0.706 0.298 0.800 0.400 CB 0.751 7 1.359 1.090 0.228 0.243 0.667 0.667 O 0.837 ? Z: 6 3.514 1.307 0.529 0.503 1.000 0.600 CB 0.784 Z: 6 6.163 1.799 0.250 0.321 1.000 0.400 C 1.493 6 residues pruned to eliminate duplicates Z: 6 4.352 1.367 0.481 0.608 0.800 0.600 N 1.085 Z: 10 4.532 1.576 0.221 0.357 0.778 0.556 N 1.177 Z: 6 5.980 1.507 0.459 0.555 1.000 0.600 N 1.153 6 residues pruned to eliminate duplicates Z: 6 5.537 1.889 0.285 0.315 0.800 0.400 N 1.564 Z: 8 2.255 1.347 0.096 0.280 0.714 0.429 CB 1.036 Z: 6 3.886 1.824 0.712 0.306 0.600 0.600 CB 1.151 Z: 6 2.209 1.044 0.513 0.476 0.800 0.600 N 0.801 8 1.969 1.377 0.316 0.366 0.714 0.286 CB 0.664 ? 8 1.128 1.515 -0.289 0.231 0.857 0.286 CB 0.632 ? Z: 7 3.641 1.467 0.555 0.368 0.833 0.500 CB 0.901 Z: 6 4.159 1.423 1.190 0.478 0.800 0.400 CB 0.763 7 1.915 1.138 0.382 0.556 0.667 0.500 CB 0.707 ? Z: 6 3.624 1.606 0.984 0.502 0.800 0.400 CB 0.635 Using tripeptides from previous cycle as seeds Z: 6 3.264 1.310 0.312 0.466 0.800 0.600 N 1.100 Z: 7 4.462 1.719 0.182 0.228 0.833 0.333 CA 1.478 Z: 6 3.061 1.427 0.118 0.551 0.800 0.800 N 1.021 6 residues pruned to eliminate duplicates Z: 9 4.091 1.723 0.191 0.373 0.625 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 11 6.990 1.637 0.525 0.327 0.800 0.300 O 1.339 7 residues pruned to eliminate duplicates Z: 7 4.840 1.908 0.096 0.428 0.833 0.500 CB 1.221 Z: 7 6.108 1.548 0.594 0.524 0.833 0.667 CB 1.185 Z: 6 3.567 1.320 0.584 0.445 0.800 0.400 CA 1.010 Z: 6 3.091 1.729 0.676 0.359 0.800 0.400 CB 0.695 Z: 7 5.304 1.415 0.669 0.491 1.000 0.500 CB 0.925 6 residues pruned to eliminate duplicates Z: 7 7.039 1.408 0.871 0.530 1.000 0.000 N 1.059 6 residues pruned to eliminate duplicates Z: 6 14.284 2.193 0.472 0.789 1.000 0.800 N 1.535 7 residues pruned to eliminate duplicates Z: 8 12.545 1.903 0.556 0.710 1.000 0.857 CB 1.324 7 residues pruned to eliminate duplicates Z: 6 11.952 2.049 0.279 0.760 1.000 1.000 CB 1.619 6 residues pruned to eliminate duplicates Z: 8 12.567 1.916 0.267 0.714 1.000 1.000 CB 1.612 8 residues pruned to eliminate duplicates Z: 9 8.655 2.303 -0.209 0.846 1.000 0.875 CB 1.249 9 residues pruned to eliminate duplicates Z: 12 14.752 2.183 0.170 0.811 1.000 0.727 CB 1.329 12 residues pruned to eliminate duplicates Z: 14 10.939 1.919 0.307 0.795 0.923 0.615 CB 1.012 14 residues pruned to eliminate duplicates Z: 10 12.289 2.259 0.111 0.791 1.000 0.556 CB 1.264 10 residues pruned to eliminate duplicates Z: 10 12.694 2.403 0.086 0.622 1.000 0.556 CB 1.446 11 residues pruned to eliminate duplicates Z: 14 12.807 1.966 0.435 0.743 0.923 0.615 CB 1.097 12 residues pruned to eliminate duplicates Z: 13 15.235 2.086 0.533 0.760 0.917 0.417 CB 1.191 13 residues pruned to eliminate duplicates Z: 12 12.428 2.094 0.501 0.771 0.909 0.455 CB 1.032 12 residues pruned to eliminate duplicates Z: 8 12.792 1.979 0.749 0.509 1.000 0.429 N 1.384 5 residues pruned to eliminate duplicates Z: 9 13.609 1.893 0.805 0.577 1.000 0.750 N 1.308 9 residues pruned to eliminate duplicates Z: 8 12.561 1.939 0.590 0.569 1.000 0.714 CB 1.440 8 residues pruned to eliminate duplicates Z: 9 9.336 1.999 0.322 0.491 0.875 0.500 CA 1.440 9 residues pruned to eliminate duplicates Z: 17 12.398 1.934 0.542 0.463 0.812 0.438 CB 1.328 18 residues pruned to eliminate duplicates Z: 9 12.714 1.916 0.542 0.576 1.000 0.625 N 1.414 9 residues pruned to eliminate duplicates Z: 20 13.403 1.834 0.434 0.429 0.947 0.526 N 1.328 26 residues pruned to eliminate duplicates Z: 9 13.471 1.646 0.617 0.842 1.000 0.500 N 1.333 7 residues pruned to eliminate duplicates Z: 7 16.875 2.062 0.428 0.786 1.000 0.667 CB 1.819 9 residues pruned to eliminate duplicates Z: 9 7.033 1.663 0.271 0.651 1.000 0.500 CB 1.022 9 residues pruned to eliminate duplicates Z: 9 3.779 1.728 0.008 0.423 0.875 0.250 CB 0.950 9 residues pruned to eliminate duplicates Z: 11 5.329 1.871 0.330 0.456 0.800 0.400 CB 0.885 11 residues pruned to eliminate duplicates Z: 9 7.851 1.965 0.455 0.512 0.750 0.500 CB 1.280 18 residues pruned to eliminate duplicates Z: 11 10.884 1.811 0.429 0.702 1.000 0.600 CB 1.106 10 residues pruned to eliminate duplicates Z: 9 10.459 2.028 0.621 0.644 0.750 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 12 9.543 1.865 0.393 0.556 0.818 0.545 O 1.282 12 residues pruned to eliminate duplicates Z: 11 2.761 1.547 0.251 0.148 0.700 0.200 C 0.995 Z: 11 13.057 1.919 0.518 0.537 0.900 0.500 CB 1.518 20 residues pruned to eliminate duplicates Z: 7 9.513 1.724 0.744 0.744 0.833 0.833 N 1.246 Z: 6 6.833 1.789 0.110 0.652 1.000 0.800 CA 1.335 6 residues pruned to eliminate duplicates Z: 9 6.803 1.563 0.674 0.394 0.875 0.250 N 1.175 8 residues pruned to eliminate duplicates Z: 7 8.207 1.757 0.368 0.605 1.000 0.833 CB 1.262 9 residues pruned to eliminate duplicates Z: 7 8.758 1.800 0.519 0.701 1.000 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 11 7.350 1.665 0.120 0.786 0.800 0.700 CB 1.211 Z: 11 11.480 1.705 0.282 0.797 1.000 0.900 CB 1.281 21 residues pruned to eliminate duplicates Z: 10 11.527 1.703 0.463 0.771 1.000 0.667 CA 1.214 11 residues pruned to eliminate duplicates Z: 10 7.331 1.711 0.240 0.715 0.778 0.556 CA 1.219 10 residues pruned to eliminate duplicates Z: 6 8.315 1.981 0.449 0.492 1.000 0.400 CB 1.306 6 residues pruned to eliminate duplicates Z: 14 6.392 1.567 0.461 0.468 1.000 0.615 CB 0.800 14 residues pruned to eliminate duplicates Z: 7 4.877 1.929 0.447 0.356 0.667 0.500 CB 1.250 Z: 12 13.022 1.791 0.642 0.679 0.909 0.545 CB 1.245 13 residues pruned to eliminate duplicates Z: 10 20.536 2.045 0.850 0.710 1.000 0.667 CB 1.496 9 residues pruned to eliminate duplicates Z: 10 20.456 2.063 0.824 0.839 1.000 0.889 CB 1.353 10 residues pruned to eliminate duplicates Z: 9 13.660 2.112 0.839 0.684 0.875 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 10 16.213 2.062 0.491 0.824 1.000 0.778 CB 1.327 10 residues pruned to eliminate duplicates Z: 10 17.569 2.139 0.684 0.743 1.000 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 20.008 2.037 0.646 0.815 1.000 0.444 CB 1.513 10 residues pruned to eliminate duplicates Z: 9 15.555 2.149 0.761 0.598 0.875 0.500 CB 1.512 9 residues pruned to eliminate duplicates Z: 6 3.119 1.428 0.787 0.364 0.800 0.600 CB 0.791 6 residues pruned to eliminate duplicates 7 1.764 1.631 -0.384 0.514 0.833 0.500 CB 0.848 ? Z: 6 4.316 1.553 0.351 0.594 0.800 0.200 CB 1.052 Z: 7 4.562 1.390 0.575 0.695 0.667 0.500 O 1.069 4 residues pruned to eliminate duplicates Z: 7 5.489 1.533 0.592 0.665 0.833 0.500 O 0.946 7 residues pruned to eliminate duplicates Z: 7 6.985 1.588 0.501 0.597 0.833 0.333 N 1.308 7 residues pruned to eliminate duplicates Z: 8 5.861 1.947 -0.138 0.638 0.857 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 6 6.324 1.676 0.441 0.706 1.000 0.400 N 0.971 5 residues pruned to eliminate duplicates Z: 10 7.561 1.822 0.007 0.752 0.889 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 11 6.935 1.749 0.202 0.528 0.800 0.500 CB 1.268 9 residues pruned to eliminate duplicates Z: 8 6.847 1.764 -0.075 0.788 1.000 0.571 CB 1.232 8 residues pruned to eliminate duplicates Z: 6 9.206 2.207 0.102 0.733 1.000 0.400 CB 1.373 6 residues pruned to eliminate duplicates Z: 7 6.111 1.876 0.320 0.583 0.833 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 4.168 1.830 0.184 0.441 0.714 0.429 N 1.082 8 residues pruned to eliminate duplicates Z: 8 10.206 1.851 0.717 0.778 0.857 0.571 CB 1.108 10 residues pruned to eliminate duplicates Z: 10 11.311 1.725 0.407 0.745 1.000 0.778 CB 1.248 8 residues pruned to eliminate duplicates Z: 7 13.256 2.076 0.447 0.846 0.833 0.667 N 1.606 7 residues pruned to eliminate duplicates Z: 9 11.530 1.889 0.658 0.639 0.875 0.625 CB 1.305 9 residues pruned to eliminate duplicates Z: 10 7.494 1.780 0.582 0.619 0.778 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 8 9.555 2.031 0.411 0.622 0.857 0.714 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 6.023 1.516 1.073 0.691 1.000 0.600 CB 0.720 Z: 6 4.262 1.525 1.146 0.634 0.800 0.400 CB 0.642 6 residues pruned to eliminate duplicates Z: 6 4.777 1.585 0.213 0.556 1.000 0.600 CA 1.052 2 residues pruned to eliminate duplicates Z: 7 5.854 1.732 0.482 0.644 0.667 0.500 CB 1.221 4 residues pruned to eliminate duplicates Z: 7 6.875 1.621 0.539 0.674 0.833 0.500 N 1.150 8 residues pruned to eliminate duplicates Z: 8 8.495 1.649 0.697 0.519 0.857 0.714 CB 1.314 7 residues pruned to eliminate duplicates Z: 8 15.952 2.299 1.001 0.472 0.714 0.571 O 1.888 8 residues pruned to eliminate duplicates Z: 9 25.969 2.448 0.742 0.781 1.000 0.625 CB 1.680 9 residues pruned to eliminate duplicates Z: 9 16.558 2.390 0.324 0.803 1.000 0.875 CA 1.420 9 residues pruned to eliminate duplicates Z: 10 15.785 2.198 0.584 0.741 0.889 0.444 CA 1.370 10 residues pruned to eliminate duplicates Z: 8 8.124 1.974 0.280 0.489 1.000 0.571 CA 1.229 Z: 8 17.208 2.552 0.167 0.820 1.000 0.714 N 1.654 16 residues pruned to eliminate duplicates Z: 9 6.388 2.035 0.321 0.383 0.875 0.125 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 4.908 1.659 0.705 0.370 0.800 0.400 N 1.114 Z: 8 4.836 1.860 0.487 0.274 0.714 0.429 CB 1.196 17 residues pruned to eliminate duplicates Z: 9 10.414 1.785 0.595 0.567 1.000 0.875 CB 1.212 9 residues pruned to eliminate duplicates Z: 14 12.540 2.250 0.264 0.338 0.923 0.538 CB 1.581 14 residues pruned to eliminate duplicates Z: 7 5.360 1.550 0.734 0.383 1.000 0.333 N 0.922 Z: 7 6.005 1.649 0.468 0.459 0.833 0.333 O 1.267 5 residues pruned to eliminate duplicates Z: 7 5.356 1.713 0.307 0.695 0.833 0.500 N 0.980 7 residues pruned to eliminate duplicates Z: 13 8.155 1.918 0.041 0.547 0.833 0.333 CB 1.351 11 residues pruned to eliminate duplicates Z: 11 13.623 2.026 0.190 0.753 1.000 0.600 N 1.426 14 residues pruned to eliminate duplicates Z: 11 12.688 1.874 0.552 0.664 0.900 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 11 18.487 2.063 0.670 0.725 0.900 0.400 N 1.540 11 residues pruned to eliminate duplicates Z: 8 9.947 1.927 0.361 0.847 0.857 0.714 N 1.242 9 residues pruned to eliminate duplicates Z: 12 9.861 1.901 0.455 0.643 0.818 0.636 CB 1.150 12 residues pruned to eliminate duplicates Z: 8 9.259 1.957 0.557 0.647 0.857 0.429 CB 1.169 7 residues pruned to eliminate duplicates Z: 13 16.252 1.902 0.537 0.606 1.000 0.250 CA 1.451 13 residues pruned to eliminate duplicates Z: 8 3.592 1.708 0.453 0.204 0.714 0.286 N 1.087 Z: 7 4.466 1.597 0.634 0.420 0.667 0.167 O 1.140 7 residues pruned to eliminate duplicates Z: 10 3.402 1.673 0.533 0.332 0.667 0.444 CB 0.797 10 residues pruned to eliminate duplicates Z: 7 6.172 1.570 0.650 0.564 1.000 0.167 CB 0.914 6 residues pruned to eliminate duplicates Z: 6 5.858 1.709 0.280 0.469 1.000 0.400 CB 1.235 6 residues pruned to eliminate duplicates Z: 12 5.260 1.858 0.369 0.321 0.636 0.182 CB 1.194 12 residues pruned to eliminate duplicates Z: 11 7.207 2.069 0.391 0.220 0.800 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 12 7.523 1.992 0.368 0.328 0.909 0.273 CB 1.105 14 residues pruned to eliminate duplicates Z: 8 5.534 1.697 0.608 0.426 0.714 0.429 CB 1.159 8 residues pruned to eliminate duplicates Z: 13 8.697 2.011 0.410 0.296 0.833 0.333 CB 1.335 12 residues pruned to eliminate duplicates Z: 6 8.650 1.990 0.538 0.561 1.000 0.200 O 1.192 6 residues pruned to eliminate duplicates Z: 9 7.031 2.108 0.346 0.329 0.875 0.250 CB 1.209 9 residues pruned to eliminate duplicates Z: 10 11.173 1.795 0.604 0.418 1.000 0.333 CB 1.409 13 residues pruned to eliminate duplicates Z: 6 3.575 1.519 0.112 0.745 1.000 0.600 CB 0.761 Z: 6 3.161 1.539 0.151 0.561 0.600 0.400 O 1.254 6 residues pruned to eliminate duplicates Z: 8 3.824 1.756 0.124 0.286 0.714 0.286 CB 1.305 6 residues pruned to eliminate duplicates Z: 6 4.801 1.958 0.208 0.356 0.800 0.200 CB 1.326 Z: 7 7.372 1.738 0.219 0.741 0.833 0.667 O 1.374 Z: 6 4.914 1.744 0.404 0.647 0.800 0.400 N 0.978 5 residues pruned to eliminate duplicates Z: 6 4.565 1.657 0.195 0.732 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 9 6.720 1.784 0.118 0.780 0.750 0.500 CB 1.241 8 residues pruned to eliminate duplicates Z: 7 5.981 1.865 -0.084 0.721 1.000 1.000 CB 1.171 7 residues pruned to eliminate duplicates Z: 6 4.201 1.518 0.270 0.438 1.000 0.600 CB 1.039 5 residues pruned to eliminate duplicates Z: 9 10.674 1.767 0.493 0.725 0.875 0.625 N 1.335 9 residues pruned to eliminate duplicates Z: 8 7.043 1.906 0.369 0.670 0.714 0.286 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 3.879 2.055 0.172 0.617 0.600 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 11 13.320 1.861 0.786 0.665 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 15 12.709 1.809 0.625 0.646 0.929 0.786 CB 1.086 15 residues pruned to eliminate duplicates Z: 11 10.559 1.847 0.312 0.625 0.900 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 7.400 1.766 0.310 0.462 0.818 0.636 N 1.225 12 residues pruned to eliminate duplicates Z: 14 11.678 1.847 0.438 0.583 0.923 0.615 CB 1.219 14 residues pruned to eliminate duplicates Z: 16 11.504 1.735 0.558 0.687 0.933 0.733 CB 0.991 16 residues pruned to eliminate duplicates Z: 9 2.566 1.549 0.512 0.459 0.875 0.625 CB 0.462 9 residues pruned to eliminate duplicates Z: 9 6.194 1.644 0.767 0.518 0.750 0.500 CB 0.987 9 residues pruned to eliminate duplicates Z: 10 3.581 1.616 0.286 0.248 0.889 0.444 CB 0.864 14 residues pruned to eliminate duplicates Z: 6 3.985 1.699 0.442 0.305 0.800 0.600 N 1.129 6 residues pruned to eliminate duplicates Z: 10 6.911 1.786 0.491 0.240 0.889 0.222 N 1.315 7 residues pruned to eliminate duplicates 327 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 15 F: 6 G: 6 H: 6 I: 6 J: 7 K: 6 L: 6 M: 9 N: 7 O: 6 P: 8 Q: 7 R: 13 S: 19 T: 7 U: 11 V: 6 W: 10 X: 12 Y: 9 Z: 10 Z: 8 Z: 7 Z: 13 Z: 9 Z: 16 Z: 11 Z: 8 Z: 10 Z: 8 Z: 10 Z: 8 CC for partial structure against native data = 8.94 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.525, Connect. = 0.591 for dens.mod. cycle 1 = 0.300, Contrast = 0.602, Connect. = 0.623 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.657 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6532 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1010 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.679 1.984 0.139 0.644 0.857 0.714 CB 1.139 B: 9 7.239 2.013 -0.015 0.803 0.875 0.875 CB 1.133 6 residues pruned to eliminate duplicates C: 14 12.060 2.159 0.105 0.463 1.000 0.846 CB 1.456 D: 11 9.859 2.357 0.050 0.307 1.000 0.400 CB 1.562 11 residues pruned to eliminate duplicates 6 1.885 1.769 0.367 0.288 0.800 0.600 CB 0.553 ? E: 7 7.610 1.649 0.442 0.715 1.000 0.333 N 1.075 F: 8 5.211 1.985 0.505 0.215 0.571 0.286 N 1.614 G: 7 16.839 2.385 0.331 0.800 1.000 0.667 CA 1.666 H: 7 4.304 1.793 0.022 0.601 0.667 0.667 CB 1.307 I: 13 8.995 2.194 0.400 0.319 0.750 0.417 CB 1.376 14 residues pruned to eliminate duplicates J: 9 10.516 1.796 0.304 0.637 1.000 0.750 CB 1.397 7 residues pruned to eliminate duplicates K: 9 11.199 1.714 0.434 0.717 1.000 0.750 CB 1.324 L: 8 4.318 2.040 -0.009 0.476 0.714 0.429 CB 1.159 M: 6 6.196 1.926 0.519 0.299 0.800 0.400 CB 1.481 N: 6 3.615 1.958 1.538 0.767 1.000 0.600 CB 0.257 O: 7 10.219 1.980 0.711 0.510 0.833 0.667 N 1.464 P: 6 6.502 1.930 0.471 0.465 1.000 0.800 CB 1.061 Q: 9 10.991 2.094 0.259 0.725 0.875 0.750 CB 1.375 14 residues pruned to eliminate duplicates R: 7 7.958 1.915 0.892 0.661 0.833 0.667 CB 0.927 S: 6 2.783 2.184 0.014 0.363 0.600 0.400 CB 1.086 6 residues pruned to eliminate duplicates T: 11 5.736 2.264 0.216 0.167 0.700 0.500 CB 1.411 11 residues pruned to eliminate duplicates U: 9 2.264 1.948 0.317 0.386 0.625 0.500 CB 0.564 V: 9 9.032 1.781 0.118 0.707 1.000 0.875 N 1.329 W: 7 10.351 2.343 0.123 0.697 0.833 0.667 CA 1.611 6 residues pruned to eliminate duplicates X: 9 15.694 2.540 0.171 0.518 1.000 0.750 CB 1.832 9 residues pruned to eliminate duplicates Y: 14 9.898 1.904 0.368 0.416 0.923 0.538 CB 1.246 14 residues pruned to eliminate duplicates Z: 7 2.987 1.876 0.216 0.585 0.667 0.500 CB 0.739 Z: 8 7.275 1.634 0.485 0.735 0.714 0.714 N 1.285 6 residues pruned to eliminate duplicates Z: 7 3.436 1.737 0.808 0.399 0.667 0.500 CB 0.746 Z: 9 6.868 1.882 0.450 0.381 0.875 0.625 CB 1.154 Z: 6 5.901 1.555 0.265 0.742 1.000 0.600 O 1.080 Z: 8 8.987 1.972 0.315 0.552 0.857 0.714 CB 1.453 8 residues pruned to eliminate duplicates Z: 6 2.351 1.952 -0.173 0.394 0.600 0.600 CB 1.214 Z: 10 12.754 2.062 0.313 0.676 0.778 0.556 CA 1.716 10 residues pruned to eliminate duplicates Z: 9 7.537 1.875 0.234 0.708 1.000 0.625 CB 0.953 Z: 7 7.335 1.739 0.176 0.714 1.000 0.500 CB 1.207 Z: 6 8.274 1.794 0.133 0.849 1.000 0.800 O 1.350 Z: 9 7.836 1.553 0.296 0.744 1.000 0.750 CB 1.106 Z: 10 4.901 1.841 0.265 0.425 0.667 0.444 CB 1.138 Z: 13 11.237 1.858 0.424 0.419 1.000 0.500 CB 1.334 13 residues pruned to eliminate duplicates Z: 7 8.083 1.796 0.365 0.640 1.000 0.667 CB 1.181 Z: 6 5.101 1.853 0.606 0.452 0.600 0.400 N 1.341 Z: 9 8.353 1.778 0.463 0.776 0.750 0.375 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 6.901 1.886 0.293 0.782 0.800 0.800 CB 1.234 Z: 7 6.554 1.609 0.476 0.618 0.833 0.500 CA 1.210 Z: 6 7.010 1.737 0.473 0.687 1.000 0.800 CB 1.032 Z: 6 5.208 1.418 1.126 0.818 1.000 0.400 N 0.586 Z: 6 2.865 2.355 0.742 0.318 0.600 0.400 CB 0.636 Z: 7 4.893 1.676 0.169 0.490 0.833 0.833 CB 1.236 Z: 10 6.647 1.898 0.033 0.480 0.889 0.444 CB 1.298 6 residues pruned to eliminate duplicates Z: 8 8.015 1.768 0.179 0.646 1.000 0.429 CB 1.268 Z: 8 8.428 1.861 0.573 0.728 0.857 0.857 N 1.034 Z: 6 3.928 1.767 0.436 0.395 0.600 0.600 N 1.289 Z: 7 9.747 1.706 0.372 0.832 1.000 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 7.245 1.459 0.653 0.795 1.000 1.000 CB 1.037 Z: 8 4.253 1.466 0.619 0.334 0.857 0.429 N 0.948 Z: 7 3.777 1.676 0.353 0.720 0.833 0.500 N 0.669 7 residues pruned to eliminate duplicates Z: 8 2.208 1.935 -0.073 0.422 0.714 0.429 CB 0.706 8 residues pruned to eliminate duplicates Z: 9 18.675 2.450 0.569 0.558 1.000 0.625 CB 1.623 12 residues pruned to eliminate duplicates Z: 12 10.558 2.309 0.035 0.404 0.909 0.636 CB 1.622 21 residues pruned to eliminate duplicates Z: 8 12.576 1.913 0.679 0.656 0.857 0.714 CB 1.494 16 residues pruned to eliminate duplicates Z: 6 4.848 1.593 0.741 0.289 1.000 0.600 N 0.991 Z: 6 9.770 1.859 0.841 0.739 0.800 0.800 CB 1.288 Z: 7 4.899 1.715 0.063 0.656 1.000 0.667 CB 0.949 7 residues pruned to eliminate duplicates Z: 6 3.178 1.554 0.251 0.360 0.800 0.600 CB 1.063 8 1.424 1.586 0.612 0.163 0.571 0.143 CB 0.556 ? Z: 11 7.649 2.047 -0.013 0.736 0.800 0.500 CB 1.210 Z: 6 2.714 1.482 0.281 0.783 0.600 0.600 N 0.831 Z: 7 4.253 1.530 0.485 0.513 1.000 1.000 CB 0.755 Z: 9 4.760 1.839 0.558 0.296 0.625 0.625 CB 1.180 16 residues pruned to eliminate duplicates Z: 6 2.322 1.445 0.581 0.293 0.600 0.600 CB 0.955 5 residues pruned to eliminate duplicates Z: 6 2.273 2.015 -0.136 0.381 0.600 0.400 CB 1.104 Z: 12 5.793 1.346 0.719 0.317 0.818 0.364 CB 1.129 Z: 7 3.589 1.349 0.747 0.446 0.667 0.667 CB 0.986 Z: 6 7.369 1.649 0.879 0.470 1.000 0.800 CB 1.097 Z: 8 2.754 1.787 0.357 0.213 0.714 0.571 CB 0.843 Z: 11 3.740 1.463 0.671 0.200 0.600 0.200 CB 1.151 Z: 7 5.838 2.049 0.495 0.453 0.500 0.500 N 1.632 12 residues pruned to eliminate duplicates Z: 6 8.678 1.621 0.432 0.659 1.000 0.800 O 1.444 Z: 7 7.026 1.714 0.474 0.511 0.833 0.500 CB 1.347 6 residues pruned to eliminate duplicates Z: 7 10.098 1.848 0.557 0.817 1.000 0.833 N 1.088 Z: 6 5.493 1.392 0.288 0.807 1.000 0.600 N 1.049 Z: 6 6.009 1.607 0.912 0.377 0.800 0.600 C 1.246 6 1.801 1.529 0.199 0.412 0.600 0.600 CB 0.803 ? Z: 9 4.252 1.920 0.352 0.259 0.625 0.375 N 1.221 Z: 10 5.304 1.679 0.135 0.408 0.889 0.333 CB 1.150 Z: 7 3.526 1.519 0.352 0.329 0.833 0.500 N 1.015 Z: 6 2.625 1.401 0.366 0.568 1.000 0.600 CB 0.574 Z: 6 4.633 1.926 0.858 0.280 0.800 0.600 N 0.928 Z: 13 4.975 1.789 0.548 0.042 0.667 0.333 CB 1.437 Z: 6 3.313 1.900 0.015 0.471 0.600 0.400 CB 1.319 Z: 6 3.812 1.359 0.223 0.716 1.000 0.400 N 0.843 Z: 6 2.077 1.402 0.664 0.465 0.800 0.400 CB 0.515 Z: 7 2.435 1.554 0.020 0.245 0.667 0.667 C 1.263 Z: 6 5.463 1.478 0.903 0.444 0.800 0.400 O 1.151 4 residues pruned to eliminate duplicates Z: 16 8.757 1.954 0.345 0.358 0.800 0.533 CB 1.253 Z: 6 2.042 1.265 -0.012 0.582 1.000 0.800 N 0.675 Z: 6 3.266 1.579 0.705 0.265 0.800 0.600 CB 0.887 Z: 6 3.595 1.449 0.051 0.704 1.000 1.000 CB 0.878 Z: 6 10.226 1.821 0.488 0.748 1.000 0.800 CA 1.353 6 1.866 1.139 0.832 0.383 0.600 0.600 N 0.755 ? Z: 6 6.087 1.483 0.178 0.732 1.000 0.600 N 1.265 Z: 6 4.085 1.509 0.242 0.780 1.000 1.000 CB 0.761 Z: 11 8.063 1.890 0.372 0.348 0.800 0.600 CB 1.448 Z: 7 6.456 1.892 0.683 0.555 0.833 0.667 CB 0.942 7 residues pruned to eliminate duplicates Z: 6 4.533 1.565 0.880 0.479 0.600 0.600 N 1.173 Z: 12 3.448 1.151 0.585 0.345 0.818 0.364 O 0.824 Z: 6 2.502 1.569 0.493 0.299 0.600 0.600 CB 0.997 Z: 6 3.701 1.343 0.729 0.289 1.000 0.400 N 0.903 Z: 14 13.377 1.525 0.746 0.712 0.923 0.615 CB 1.245 10 residues pruned to eliminate duplicates Z: 6 5.126 1.962 0.144 0.509 0.800 0.600 CB 1.265 Z: 6 5.022 1.930 -0.091 0.648 1.000 0.600 CB 1.115 6 1.224 1.349 0.312 0.316 0.600 0.400 CB 0.631 ? Z: 11 4.172 1.665 0.474 0.173 0.700 0.400 CB 1.141 Z: 8 3.258 1.669 0.178 0.247 0.857 0.571 CB 0.978 Z: 6 5.386 2.062 0.232 0.659 0.800 0.800 CB 1.023 Z: 8 3.335 1.627 0.005 0.254 0.857 0.571 CB 1.193 Z: 9 4.456 1.545 0.559 0.327 0.750 0.500 CB 1.054 Z: 8 4.021 1.697 0.388 0.390 0.714 0.429 CB 1.015 Z: 6 2.238 1.122 0.499 0.465 1.000 1.000 N 0.617 Z: 9 5.501 1.596 0.261 0.347 0.875 0.375 N 1.304 Z: 6 2.569 1.499 0.714 0.464 0.600 0.400 CB 0.773 6 residues pruned to eliminate duplicates Z: 7 5.746 1.488 0.710 0.485 1.000 0.333 N 0.936 Z: 6 2.890 1.260 0.341 0.430 0.800 0.600 N 1.028 Z: 6 3.697 1.631 0.473 0.253 0.800 0.400 CA 1.142 Z: 7 2.838 1.504 0.068 0.502 0.833 0.833 N 0.863 Z: 10 13.707 2.247 0.297 0.561 1.000 0.778 CB 1.478 10 residues pruned to eliminate duplicates Z: 6 2.559 1.135 0.137 0.702 0.800 0.600 CA 0.921 Z: 7 4.599 1.795 0.153 0.283 0.833 0.333 CB 1.390 Z: 8 2.608 1.337 0.021 0.462 0.857 0.286 N 0.875 6 1.565 1.487 0.593 0.100 0.600 0.400 N 0.820 ? 7 1.501 1.598 0.102 0.118 0.500 0.167 CB 1.127 ? Z: 10 6.309 1.916 0.219 0.489 0.778 0.556 O 1.171 26 residues pruned to eliminate duplicates Z: 16 9.309 1.916 0.361 0.400 0.733 0.400 CB 1.396 7 residues pruned to eliminate duplicates Z: 6 3.143 1.598 -0.129 0.846 1.000 1.000 CB 0.750 Z: 7 3.902 1.637 0.498 0.495 0.667 0.500 CB 0.979 6 1.275 1.521 0.138 0.297 0.400 0.400 CA 1.033 ? Z: 6 2.906 1.440 0.435 0.396 0.800 0.200 N 0.877 Z: 8 3.269 1.301 0.466 0.468 0.714 0.571 CB 0.937 Z: 6 3.633 1.337 0.250 0.638 1.000 0.600 N 0.855 Z: 6 2.199 1.045 0.216 0.752 1.000 0.800 CB 0.618 Z: 6 5.017 1.815 0.682 0.207 1.000 0.600 CB 1.040 6 1.443 1.327 1.213 0.274 0.400 0.400 CB 0.710 ? Z: 8 7.609 1.448 0.663 0.711 0.857 0.571 O 1.150 8 1.406 1.174 0.188 0.300 0.571 0.571 CB 0.832 ? Z: 9 2.364 1.599 0.447 0.156 0.625 0.375 CB 0.881 Z: 9 10.227 1.967 0.495 0.774 0.750 0.500 CB 1.287 9 residues pruned to eliminate duplicates Z: 7 2.647 1.677 0.832 0.221 0.500 0.333 CB 0.976 Z: 7 2.331 1.183 0.440 0.352 0.833 0.500 CB 0.787 7 0.610 1.369 0.364 0.253 0.500 0.333 CB 0.354 ? Z: 9 3.476 1.449 0.265 0.359 0.875 0.250 CB 0.892 Z: 6 2.477 1.432 0.603 0.514 0.400 0.400 N 1.190 Z: 14 10.809 1.953 0.708 0.280 0.846 0.385 CB 1.362 12 residues pruned to eliminate duplicates Z: 9 3.348 1.428 -0.035 0.449 0.875 0.500 CB 1.033 4 residues pruned to eliminate duplicates Z: 11 5.851 1.525 0.196 0.478 0.900 0.700 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 3.422 1.712 0.279 0.346 0.600 0.600 CB 1.376 7 1.827 1.702 0.155 0.114 0.500 0.333 O 1.236 ? Z: 10 2.731 1.385 0.273 0.397 0.667 0.333 N 0.863 6 1.400 1.110 0.479 0.507 0.800 0.600 N 0.474 ? Z: 10 3.478 1.207 0.491 0.366 0.778 0.333 O 0.957 Z: 6 4.677 1.281 0.782 0.455 1.000 0.600 CB 0.960 Z: 9 3.991 1.399 0.424 0.425 1.000 0.375 N 0.765 Z: 7 4.277 1.353 0.053 0.619 1.000 0.333 N 1.095 Z: 9 9.047 1.939 0.225 0.638 0.875 0.500 CB 1.352 Using tripeptides from previous cycle as seeds Z: 7 5.522 1.679 0.657 0.498 0.833 0.333 N 0.975 Z: 6 4.207 1.552 0.142 0.471 1.000 0.600 N 1.094 Z: 6 2.481 1.269 0.761 0.423 1.000 1.000 O 0.538 6 residues pruned to eliminate duplicates Z: 7 5.765 1.403 0.522 0.746 1.000 0.833 O 0.885 5 residues pruned to eliminate duplicates Z: 6 3.111 1.705 0.396 0.663 0.800 0.600 CB 0.628 6 residues pruned to eliminate duplicates Z: 7 4.870 1.785 0.617 0.438 0.833 0.667 CB 0.881 7 residues pruned to eliminate duplicates Z: 8 3.852 1.789 0.259 0.462 0.714 0.429 CB 0.940 7 residues pruned to eliminate duplicates Z: 10 11.425 1.833 0.338 0.786 1.000 0.778 CB 1.207 14 residues pruned to eliminate duplicates Z: 7 8.360 1.869 0.450 0.708 1.000 0.667 CB 1.042 6 residues pruned to eliminate duplicates Z: 13 10.820 1.655 0.636 0.796 0.750 0.667 CB 1.187 13 residues pruned to eliminate duplicates Z: 12 11.376 1.743 0.449 0.812 0.818 0.727 N 1.265 12 residues pruned to eliminate duplicates Z: 9 8.446 1.702 0.874 0.527 0.750 0.625 N 1.216 9 residues pruned to eliminate duplicates Z: 8 5.406 1.622 0.504 0.428 0.714 0.286 N 1.264 8 residues pruned to eliminate duplicates Z: 8 7.669 1.790 0.396 0.753 0.857 0.571 N 1.080 8 residues pruned to eliminate duplicates Z: 10 3.854 1.516 0.301 0.542 0.667 0.333 N 0.938 Z: 15 7.767 1.544 0.545 0.618 0.786 0.500 CB 0.991 22 residues pruned to eliminate duplicates Z: 13 7.201 1.641 0.298 0.664 0.833 0.667 N 1.006 13 residues pruned to eliminate duplicates Z: 6 5.822 1.697 0.345 0.432 1.000 0.600 CB 1.224 6 residues pruned to eliminate duplicates Z: 9 4.927 1.291 0.811 0.504 1.000 0.125 CB 0.742 5 residues pruned to eliminate duplicates Z: 7 3.568 1.295 0.444 0.532 0.833 0.500 N 0.906 Z: 7 5.812 2.036 0.113 0.465 0.833 0.167 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 5.493 2.237 0.117 0.559 0.800 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 7 5.681 2.038 0.321 0.467 0.833 0.167 CB 1.070 7 residues pruned to eliminate duplicates Z: 6 8.982 2.032 0.144 0.754 1.000 0.400 CB 1.378 7 residues pruned to eliminate duplicates 6 1.910 1.328 0.207 0.169 0.800 0.400 N 0.995 ? Z: 6 4.079 1.579 0.323 0.254 1.000 0.600 CB 1.158 Z: 6 4.509 1.561 0.706 0.381 0.800 0.000 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 17.599 2.248 0.490 0.758 1.000 0.833 CB 1.705 8 residues pruned to eliminate duplicates Z: 8 13.066 1.955 0.478 0.629 1.000 0.714 N 1.513 8 residues pruned to eliminate duplicates Z: 8 13.527 2.001 0.376 0.736 1.000 0.857 CB 1.503 8 residues pruned to eliminate duplicates 7 0.900 1.747 0.004 0.139 0.333 0.167 CB 0.984 ? Z: 8 17.117 2.293 0.167 0.828 1.000 0.714 CB 1.821 12 residues pruned to eliminate duplicates Z: 10 9.668 2.036 0.264 0.681 0.889 0.444 CB 1.194 10 residues pruned to eliminate duplicates Z: 8 8.590 2.328 -0.132 0.739 0.714 0.571 CB 1.815 8 residues pruned to eliminate duplicates Z: 9 7.779 2.178 -0.042 0.520 1.000 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 11 8.457 2.205 0.164 0.607 0.900 0.500 CB 1.046 11 residues pruned to eliminate duplicates Z: 9 10.611 2.365 0.119 0.584 1.000 0.250 CB 1.308 9 residues pruned to eliminate duplicates Z: 11 10.468 2.257 0.014 0.575 0.900 0.400 CB 1.496 11 residues pruned to eliminate duplicates Z: 10 9.595 2.152 0.326 0.653 0.778 0.444 CB 1.249 10 residues pruned to eliminate duplicates Z: 6 3.534 1.705 0.755 0.517 0.600 0.200 CB 0.865 Z: 6 2.728 2.134 0.158 0.282 0.600 0.400 CB 1.053 Z: 6 6.046 1.882 0.182 0.372 1.000 0.800 CB 1.395 Z: 6 8.140 1.715 0.718 0.431 1.000 0.600 O 1.327 Z: 7 6.986 1.884 0.582 0.465 0.833 0.500 CA 1.190 Z: 7 13.016 1.977 0.902 0.635 1.000 0.500 CB 1.245 6 residues pruned to eliminate duplicates Z: 8 11.876 1.889 0.694 0.527 1.000 0.429 CB 1.365 24 residues pruned to eliminate duplicates Z: 9 12.778 1.825 0.615 0.543 1.000 0.250 CB 1.470 Z: 8 11.611 1.988 0.741 0.575 0.857 0.429 CB 1.377 9 residues pruned to eliminate duplicates Z: 8 12.954 2.020 0.774 0.641 0.857 0.429 CA 1.398 8 residues pruned to eliminate duplicates Z: 9 8.357 1.956 0.781 0.549 0.750 0.625 CB 1.078 9 residues pruned to eliminate duplicates Z: 16 13.838 2.091 0.546 0.441 0.800 0.467 CB 1.468 42 residues pruned to eliminate duplicates Z: 8 11.146 1.781 0.497 0.795 1.000 0.714 CB 1.221 7 residues pruned to eliminate duplicates Z: 8 8.165 1.657 0.353 0.706 1.000 0.714 CB 1.141 7 residues pruned to eliminate duplicates Z: 8 12.252 1.557 0.933 0.767 1.000 0.857 CB 1.215 7 residues pruned to eliminate duplicates Z: 10 9.437 1.733 0.695 0.614 0.889 0.556 CB 1.082 6 residues pruned to eliminate duplicates Z: 9 7.337 1.647 0.530 0.767 0.875 0.750 CB 0.929 9 residues pruned to eliminate duplicates 7 1.847 1.436 -0.160 0.462 0.833 0.667 N 0.780 ? Z: 8 6.108 1.774 0.194 0.636 0.857 0.714 CB 1.119 20 residues pruned to eliminate duplicates Z: 9 8.926 1.763 0.492 0.730 0.875 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 11 8.602 1.714 0.536 0.571 0.900 0.300 CB 1.072 11 residues pruned to eliminate duplicates Z: 13 7.723 1.639 0.632 0.539 0.750 0.417 CB 1.070 13 residues pruned to eliminate duplicates Z: 11 10.538 1.861 0.597 0.441 0.800 0.200 CB 1.489 11 residues pruned to eliminate duplicates Z: 11 9.256 1.799 0.629 0.518 0.800 0.300 CB 1.227 11 residues pruned to eliminate duplicates Z: 6 3.983 1.679 -0.116 0.538 1.000 0.400 CB 1.157 Z: 6 9.676 1.886 0.449 0.641 1.000 0.800 CA 1.388 6 residues pruned to eliminate duplicates Z: 9 6.459 1.690 0.385 0.691 0.625 0.500 CA 1.311 9 residues pruned to eliminate duplicates Z: 8 5.630 1.602 0.280 0.635 1.000 0.571 N 0.914 8 residues pruned to eliminate duplicates Z: 8 7.397 1.681 0.759 0.350 0.857 0.286 N 1.297 8 residues pruned to eliminate duplicates Z: 7 6.085 1.842 0.272 0.564 0.667 0.500 O 1.494 7 residues pruned to eliminate duplicates Z: 9 5.187 1.720 0.316 0.378 0.875 0.375 CB 1.055 9 residues pruned to eliminate duplicates Z: 9 4.940 1.696 0.154 0.455 0.750 0.625 CB 1.246 17 residues pruned to eliminate duplicates Z: 7 2.122 1.267 0.534 0.365 0.667 0.000 CA 0.773 Z: 9 10.440 1.896 0.353 0.675 0.875 0.500 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 14.905 2.001 0.697 0.634 1.000 0.500 CB 1.580 11 residues pruned to eliminate duplicates Z: 10 13.827 1.968 0.409 0.850 0.889 0.667 CB 1.385 8 residues pruned to eliminate duplicates Z: 7 14.410 2.047 0.829 0.794 0.833 0.333 CB 1.458 7 residues pruned to eliminate duplicates Z: 10 12.010 1.996 0.300 0.746 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 9 14.354 2.043 0.525 0.833 0.875 0.500 CB 1.397 9 residues pruned to eliminate duplicates Z: 10 13.964 1.972 0.223 0.752 1.000 0.667 CB 1.541 14 residues pruned to eliminate duplicates Z: 9 9.849 2.052 0.370 0.753 0.750 0.625 CB 1.318 9 residues pruned to eliminate duplicates Z: 10 11.855 1.988 0.223 0.714 0.889 0.444 CB 1.506 10 residues pruned to eliminate duplicates Z: 7 7.519 1.644 0.199 0.590 1.000 0.333 O 1.428 Z: 9 9.070 1.458 0.409 0.760 1.000 0.500 N 1.238 8 residues pruned to eliminate duplicates Z: 7 6.771 1.823 0.114 0.747 0.833 0.833 CB 1.311 7 residues pruned to eliminate duplicates Z: 9 7.327 1.930 0.216 0.381 0.750 0.125 CB 1.670 9 residues pruned to eliminate duplicates Z: 7 5.816 1.762 0.242 0.443 0.833 0.167 CB 1.381 7 residues pruned to eliminate duplicates Z: 8 9.112 1.965 0.030 0.736 0.857 0.714 CB 1.606 8 residues pruned to eliminate duplicates Z: 8 9.990 1.888 0.203 0.777 1.000 0.857 CB 1.302 8 residues pruned to eliminate duplicates Z: 6 4.340 2.044 0.386 0.211 0.600 0.200 N 1.605 Z: 7 7.268 1.543 0.377 0.819 1.000 0.667 CB 1.059 Z: 7 7.480 1.759 -0.010 0.798 1.000 1.000 N 1.352 13 residues pruned to eliminate duplicates Z: 6 10.023 1.934 0.306 0.784 1.000 0.800 CA 1.382 7 residues pruned to eliminate duplicates Z: 8 7.307 1.639 0.220 0.719 0.857 0.714 CB 1.321 Z: 8 9.284 1.779 0.409 0.748 1.000 0.571 CB 1.122 14 residues pruned to eliminate duplicates Z: 7 13.825 1.957 0.524 0.823 1.000 0.500 CB 1.430 Z: 7 14.857 1.922 0.747 0.843 1.000 0.500 CB 1.346 7 residues pruned to eliminate duplicates Z: 7 15.222 2.071 0.469 0.841 1.000 0.667 CB 1.523 7 residues pruned to eliminate duplicates Z: 7 8.181 1.953 0.322 0.720 0.833 0.667 CB 1.273 7 residues pruned to eliminate duplicates Z: 8 3.012 1.616 0.291 0.630 0.857 0.714 CB 0.564 8 residues pruned to eliminate duplicates Z: 7 2.357 1.454 0.736 0.440 0.833 0.333 CB 0.487 Z: 7 6.960 1.582 0.597 0.709 1.000 0.500 CB 0.931 5 residues pruned to eliminate duplicates Z: 7 4.335 1.443 0.815 0.625 0.667 0.667 N 0.902 7 residues pruned to eliminate duplicates Z: 8 4.506 1.546 0.330 0.593 0.857 0.429 N 0.884 6 residues pruned to eliminate duplicates Z: 8 4.149 1.657 -0.065 0.651 0.714 0.429 CA 1.232 8 residues pruned to eliminate duplicates Z: 6 3.815 1.446 0.688 0.657 0.800 0.400 N 0.756 6 residues pruned to eliminate duplicates Z: 11 6.100 1.670 0.679 0.384 0.700 0.500 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 5.907 1.695 0.477 0.471 0.800 0.600 CA 1.358 6 residues pruned to eliminate duplicates Z: 7 17.821 2.357 0.508 0.702 1.000 0.500 CA 1.702 7 residues pruned to eliminate duplicates Z: 9 23.619 2.264 0.659 0.829 1.000 0.875 CA 1.673 8 residues pruned to eliminate duplicates Z: 11 16.598 2.066 0.695 0.693 0.900 0.400 N 1.396 10 residues pruned to eliminate duplicates Z: 9 13.127 2.161 0.211 0.818 1.000 0.625 N 1.346 9 residues pruned to eliminate duplicates Z: 6 14.485 2.162 1.000 0.659 1.000 0.400 N 1.293 6 residues pruned to eliminate duplicates Z: 9 4.719 2.099 0.831 0.376 0.500 0.125 N 0.992 Z: 8 4.179 1.418 0.493 0.544 0.714 0.429 O 1.000 Z: 7 4.565 1.900 0.428 0.343 0.667 0.333 CB 1.222 7 residues pruned to eliminate duplicates Z: 15 9.163 2.092 0.247 0.299 0.857 0.357 CB 1.371 15 residues pruned to eliminate duplicates Z: 12 14.393 2.303 0.289 0.438 0.818 0.455 N 1.905 12 residues pruned to eliminate duplicates Z: 12 16.618 2.388 0.326 0.486 0.909 0.727 CB 1.765 12 residues pruned to eliminate duplicates Z: 14 10.633 2.227 0.237 0.356 0.846 0.615 CB 1.478 14 residues pruned to eliminate duplicates Z: 12 12.720 2.372 0.245 0.412 0.818 0.545 CB 1.739 12 residues pruned to eliminate duplicates Z: 13 13.595 2.216 0.351 0.367 1.000 0.583 CB 1.513 13 residues pruned to eliminate duplicates Z: 12 12.941 2.273 0.235 0.438 1.000 0.636 CB 1.482 12 residues pruned to eliminate duplicates Z: 11 14.319 2.430 0.320 0.409 0.900 0.600 CB 1.726 11 residues pruned to eliminate duplicates Z: 15 5.320 1.742 0.524 0.262 0.929 0.357 CB 0.757 9 residues pruned to eliminate duplicates Z: 10 10.340 1.870 0.569 0.695 0.778 0.444 CB 1.263 Z: 12 9.292 1.804 0.440 0.609 0.818 0.364 N 1.189 10 residues pruned to eliminate duplicates Z: 6 4.311 1.624 0.550 0.731 0.600 0.200 N 1.037 6 residues pruned to eliminate duplicates Z: 12 7.181 1.516 0.394 0.537 1.000 0.455 CB 0.989 17 residues pruned to eliminate duplicates Z: 9 8.838 1.770 0.261 0.629 0.875 0.625 CB 1.417 9 residues pruned to eliminate duplicates Z: 9 4.079 1.817 0.198 0.365 1.000 0.500 CB 0.766 9 residues pruned to eliminate duplicates Z: 6 2.854 1.577 0.641 0.283 0.600 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 11 6.807 1.808 0.372 0.283 0.900 0.500 N 1.233 Z: 6 5.848 1.638 0.818 0.465 0.800 0.000 N 1.137 6 residues pruned to eliminate duplicates Z: 8 8.006 1.895 0.669 0.274 1.000 0.000 N 1.235 8 residues pruned to eliminate duplicates Z: 6 4.334 1.565 0.173 0.380 1.000 0.600 CA 1.200 6 residues pruned to eliminate duplicates Z: 10 8.308 1.820 0.402 0.393 0.889 0.222 CB 1.367 10 residues pruned to eliminate duplicates Z: 11 8.544 1.840 0.416 0.450 0.800 0.300 CB 1.365 26 residues pruned to eliminate duplicates Z: 9 8.243 1.796 0.581 0.560 0.875 0.750 CB 1.106 9 residues pruned to eliminate duplicates Z: 11 7.310 1.868 0.298 0.285 0.900 0.200 CB 1.349 11 residues pruned to eliminate duplicates Z: 9 7.297 2.132 0.254 0.358 0.750 0.375 CB 1.499 8 residues pruned to eliminate duplicates Z: 9 5.980 1.766 0.440 0.375 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 9 9.092 2.135 0.358 0.360 0.875 0.250 CB 1.474 9 residues pruned to eliminate duplicates Z: 7 3.942 1.648 0.100 0.342 0.833 0.333 O 1.265 Z: 6 6.152 1.623 0.301 0.689 1.000 0.800 CB 1.096 Z: 9 4.862 1.368 0.414 0.721 1.000 0.750 CB 0.727 4 residues pruned to eliminate duplicates Z: 7 2.125 1.584 0.389 0.675 0.833 0.500 CB 0.403 7 residues pruned to eliminate duplicates Z: 7 5.212 1.565 0.500 0.382 0.833 0.667 CB 1.233 Z: 7 2.607 1.466 0.348 0.404 0.833 0.333 CB 0.715 14 residues pruned to eliminate duplicates Z: 13 4.378 1.805 0.397 0.118 0.833 0.333 N 0.974 Z: 8 6.937 1.768 0.437 0.402 0.857 0.571 CB 1.335 8 residues pruned to eliminate duplicates 325 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 7 D: 6 E: 6 F: 7 G: 6 H: 6 I: 6 J: 6 K: 12 L: 6 M: 7 N: 6 O: 8 P: 16 Q: 7 R: 6 S: 7 T: 8 U: 18 V: 10 W: 8 X: 6 Y: 10 Z: 7 Z: 9 Z: 8 Z: 7 Z: 14 Z: 10 Z: 14 Z: 11 Z: 11 Z: 7 Z: 11 Z: 13 CC for partial structure against native data = 9.42 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.524, Connect. = 0.594 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.606, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.690 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6583 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1040 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.999 1.662 0.641 0.612 1.000 0.600 CB 1.327 B: 6 3.212 1.687 0.263 0.296 0.800 0.400 CB 1.058 C: 7 8.793 2.024 0.913 0.311 0.833 0.500 CA 1.371 D: 7 5.689 1.612 0.643 0.748 0.667 0.667 CB 1.054 E: 10 8.245 2.112 0.355 0.505 0.778 0.556 CB 1.229 F: 6 11.333 2.326 0.556 0.637 0.800 0.600 CB 1.540 6 residues pruned to eliminate duplicates G: 6 4.727 1.477 0.536 0.613 1.000 0.400 CB 0.838 H: 6 6.499 2.120 0.146 0.682 0.800 0.600 CB 1.266 I: 15 12.100 1.665 0.357 0.745 0.929 0.714 CB 1.238 J: 8 9.498 1.939 0.563 0.557 0.857 0.571 CB 1.308 K: 6 10.140 2.054 0.347 0.652 1.000 0.800 CB 1.423 L: 6 4.676 1.973 0.244 0.430 0.600 0.400 CB 1.527 M: 15 9.304 2.068 0.442 0.370 0.857 0.357 CB 1.119 N: 11 14.005 2.220 0.287 0.483 1.000 0.800 CB 1.578 12 residues pruned to eliminate duplicates O: 6 8.146 1.732 0.687 0.392 1.000 0.400 N 1.398 P: 6 8.258 2.413 -0.193 0.772 0.800 0.800 CB 1.863 Q: 10 7.783 2.145 0.250 0.455 0.778 0.556 CB 1.303 10 residues pruned to eliminate duplicates R: 7 4.874 2.065 0.089 0.590 0.667 0.500 CB 1.217 7 residues pruned to eliminate duplicates 6 0.072 1.495 0.074 0.299 0.800 0.600 CB 0.031 ? S: 6 4.061 1.651 0.881 0.300 1.000 0.800 CB 0.731 T: 8 15.779 2.078 0.711 0.764 0.857 0.571 C 1.548 6 residues pruned to eliminate duplicates U: 6 6.498 1.825 0.127 0.536 1.000 1.000 CB 1.365 V: 7 6.826 1.832 0.146 0.778 0.667 0.333 O 1.558 W: 6 3.608 2.153 0.054 0.387 0.800 0.000 CB 1.002 X: 9 13.754 2.328 0.270 0.584 1.000 0.875 CB 1.518 9 residues pruned to eliminate duplicates Y: 6 3.905 1.987 0.309 0.500 0.600 0.600 CB 1.119 5 residues pruned to eliminate duplicates Z: 10 7.856 2.036 0.458 0.475 0.667 0.444 N 1.357 10 residues pruned to eliminate duplicates Z: 6 3.072 1.337 0.522 0.685 1.000 0.800 CB 0.570 Z: 6 2.210 1.409 0.526 0.299 0.800 0.600 N 0.719 Z: 6 4.655 1.524 0.823 0.323 0.800 0.400 C 1.138 Z: 8 10.492 1.866 0.438 0.603 0.857 0.429 O 1.563 7 residues pruned to eliminate duplicates Z: 15 11.466 1.947 0.391 0.466 0.857 0.429 CB 1.366 10 residues pruned to eliminate duplicates Z: 6 4.019 1.804 0.505 0.293 0.600 0.400 O 1.392 Z: 7 5.714 1.370 0.327 0.807 1.000 0.833 O 0.982 Z: 7 6.200 1.522 0.533 0.701 1.000 0.500 CB 0.903 Z: 8 8.071 1.913 0.255 0.512 0.857 0.571 CB 1.464 Z: 6 3.096 1.244 0.459 0.431 1.000 0.400 O 0.820 Z: 13 4.100 1.641 0.603 0.356 0.667 0.167 CB 0.788 Z: 6 8.308 1.976 0.243 0.649 1.000 0.800 CB 1.316 5 residues pruned to eliminate duplicates Z: 10 8.704 1.941 0.290 0.717 0.778 0.333 CB 1.224 Z: 6 11.183 2.129 0.631 0.743 0.800 0.800 N 1.448 Z: 6 2.875 1.768 0.222 0.205 0.800 0.400 CB 1.055 Z: 8 7.479 1.543 0.439 0.770 0.857 0.571 N 1.170 Z: 7 4.207 1.456 0.395 0.410 0.833 0.333 N 1.114 Z: 6 6.704 1.854 0.523 0.692 0.800 0.800 CB 1.113 6 1.317 1.372 0.529 0.283 0.600 0.400 CB 0.598 ? Z: 8 4.759 2.129 0.033 0.508 0.857 0.571 CB 0.947 Z: 7 5.981 1.692 0.562 0.644 0.667 0.333 O 1.211 Z: 7 4.058 1.693 0.340 0.409 0.833 0.667 N 0.964 Z: 6 7.973 1.866 0.051 0.836 1.000 1.000 N 1.361 6 residues pruned to eliminate duplicates Z: 6 3.587 1.444 0.111 0.678 1.000 0.600 C 0.848 Z: 8 4.135 1.666 0.431 0.355 1.000 0.429 CB 0.767 Z: 8 9.663 1.955 0.463 0.727 0.857 0.571 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 5.217 2.159 0.114 0.213 0.714 0.286 CB 1.610 8 residues pruned to eliminate duplicates Z: 8 9.440 1.631 1.078 0.817 1.000 0.571 CB 0.800 Z: 6 2.808 1.702 0.149 0.492 0.600 0.600 CB 1.078 Z: 8 6.164 1.571 0.456 0.633 0.857 0.571 CB 1.049 Z: 8 3.834 1.650 0.599 0.207 0.571 0.286 CB 1.360 Z: 14 5.534 1.657 0.488 0.294 0.769 0.462 CB 1.019 7 residues pruned to eliminate duplicates Z: 10 4.434 1.939 0.078 0.358 0.778 0.556 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 5.849 1.480 0.678 0.398 1.000 0.333 N 1.070 Z: 6 5.693 1.873 0.161 0.782 0.800 0.400 CB 1.142 Z: 6 3.150 1.370 -0.093 0.462 1.000 0.600 CB 1.179 Z: 6 3.760 1.559 0.827 0.435 0.600 0.600 CB 1.053 6 1.434 1.560 0.554 0.100 0.600 0.400 O 0.735 ? Z: 7 3.150 1.437 0.319 0.653 0.667 0.667 O 0.883 Z: 6 4.390 1.605 0.256 0.541 0.800 0.400 CB 1.170 Z: 6 5.225 1.476 0.506 0.621 0.800 0.600 O 1.172 Z: 6 6.215 1.785 0.182 0.846 1.000 0.800 CB 0.979 Z: 7 3.406 1.818 0.198 0.562 0.833 0.667 CB 0.721 Z: 7 8.377 1.792 0.081 0.776 1.000 0.833 O 1.384 7 residues pruned to eliminate duplicates Z: 6 4.433 1.611 0.061 0.722 1.000 0.600 CB 0.950 6 residues pruned to eliminate duplicates Z: 11 11.054 2.243 0.275 0.493 0.900 0.700 CB 1.368 11 residues pruned to eliminate duplicates Z: 6 17.706 2.576 0.810 0.807 1.000 0.800 N 1.300 4 residues pruned to eliminate duplicates Z: 6 5.612 1.662 0.563 0.465 0.800 0.800 N 1.251 5 residues pruned to eliminate duplicates Z: 6 4.240 1.495 0.430 0.775 0.600 0.400 N 1.160 Z: 8 7.509 1.790 0.445 0.697 0.857 0.429 CB 1.069 Z: 6 3.394 1.572 0.566 0.477 0.800 0.400 O 0.789 5 residues pruned to eliminate duplicates Z: 8 6.038 1.675 0.141 0.552 0.857 0.571 CB 1.324 Z: 6 2.354 1.680 0.331 0.264 0.800 0.600 CB 0.770 Z: 7 2.055 1.449 0.330 0.313 0.667 0.500 N 0.804 Z: 6 4.186 1.321 0.381 0.656 1.000 0.800 N 0.887 Z: 7 6.725 2.095 -0.142 0.814 0.833 0.833 CB 1.395 Z: 6 4.912 1.732 0.640 0.363 0.800 0.600 N 1.120 Z: 8 4.674 1.236 0.717 0.652 0.857 0.286 N 0.843 7 1.189 1.168 0.450 0.222 0.667 0.167 N 0.595 ? Z: 6 2.879 1.570 0.224 0.426 0.800 0.200 CB 0.904 Z: 13 7.170 1.677 0.325 0.779 1.000 0.333 CB 0.729 12 residues pruned to eliminate duplicates Z: 11 10.072 1.538 0.457 0.742 0.900 0.600 O 1.272 11 residues pruned to eliminate duplicates Z: 9 3.382 1.481 0.431 0.236 0.625 0.250 O 1.226 Z: 8 3.053 1.237 0.963 0.201 0.714 0.429 N 0.950 Z: 10 4.547 1.382 0.621 0.328 0.778 0.333 O 1.051 Z: 7 6.156 1.810 0.005 0.751 0.833 0.500 CB 1.326 Z: 8 5.032 1.799 0.225 0.330 0.857 0.286 CB 1.212 Z: 9 3.532 1.408 0.301 0.378 0.750 0.375 CB 1.036 Z: 6 3.220 1.082 1.040 0.524 0.800 0.600 N 0.796 Z: 8 3.041 1.368 0.150 0.448 0.857 0.571 CB 0.899 Z: 8 7.537 1.755 0.545 0.588 1.000 0.429 N 0.966 8 residues pruned to eliminate duplicates 6 1.862 1.133 0.216 0.768 1.000 0.800 CB 0.477 ? Z: 6 3.575 1.585 0.479 0.590 0.800 0.600 CB 0.782 Z: 8 2.416 1.132 0.682 0.382 0.714 0.286 N 0.761 6 1.434 1.214 0.253 0.300 0.600 0.600 C 0.879 ? Z: 7 3.053 1.278 0.322 0.439 0.833 0.333 N 0.943 Z: 7 3.092 1.626 0.443 0.249 0.667 0.333 O 1.077 Z: 7 5.425 1.772 0.374 0.389 0.833 0.667 CB 1.228 Z: 9 6.935 1.501 0.487 0.643 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 7 8.680 1.625 0.289 0.851 1.000 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 7 3.136 1.401 0.339 0.249 1.000 0.667 CB 0.911 Z: 6 3.686 1.502 0.559 0.466 0.600 0.400 CB 1.214 Z: 7 8.720 1.836 0.293 0.792 1.000 0.667 CB 1.160 Z: 7 5.733 1.492 -0.001 0.833 1.000 0.833 CB 1.177 Z: 9 3.064 1.451 0.422 0.271 0.625 0.500 CB 1.089 6 1.826 1.790 -0.025 0.219 0.800 0.400 CB 0.814 ? Z: 6 4.487 1.147 0.838 0.804 1.000 0.600 C 0.730 Z: 6 3.098 1.541 0.180 0.484 0.800 0.600 N 0.968 6 0.868 1.300 0.443 0.277 0.600 0.400 CB 0.444 ? Z: 6 3.950 1.351 0.625 0.456 1.000 0.400 CB 0.842 5 residues pruned to eliminate duplicates Z: 6 2.755 1.384 1.013 0.365 0.800 0.400 N 0.639 Z: 10 6.244 1.541 0.353 0.716 0.889 0.556 CB 0.923 Z: 8 2.537 1.398 0.039 0.383 1.000 0.571 CB 0.748 Z: 10 4.868 1.409 0.422 0.346 1.000 0.556 N 0.957 Z: 8 3.924 1.455 0.169 0.592 0.857 0.714 CB 0.931 Z: 13 13.522 2.083 0.144 0.585 1.000 0.667 N 1.510 15 residues pruned to eliminate duplicates Z: 7 2.383 1.396 0.161 0.318 0.667 0.333 N 1.100 Z: 7 3.571 1.367 0.662 0.249 0.667 0.500 N 1.285 Z: 8 7.395 1.770 0.295 0.531 1.000 0.571 CB 1.182 8 residues pruned to eliminate duplicates Z: 8 5.225 1.654 0.411 0.408 0.857 0.571 CB 1.088 Z: 6 3.664 1.784 0.228 0.193 0.800 0.400 O 1.349 Z: 6 3.306 1.499 0.422 0.253 0.800 0.400 O 1.152 Z: 9 5.999 1.324 0.335 0.804 1.000 0.625 O 0.920 7 1.797 1.537 -0.092 0.274 0.833 0.500 CB 0.815 ? Z: 8 2.234 1.242 0.322 0.213 0.714 0.571 CB 1.009 Z: 8 8.541 1.747 0.364 0.784 0.857 0.571 CB 1.231 7 residues pruned to eliminate duplicates Z: 9 5.742 1.664 0.356 0.429 0.750 0.250 N 1.291 Z: 9 6.026 1.841 0.826 0.226 0.625 0.500 CA 1.397 Z: 7 5.053 1.603 0.260 0.441 0.833 0.667 C 1.303 3 residues pruned to eliminate duplicates Z: 9 5.645 1.804 0.712 0.233 0.875 0.625 CB 1.007 Z: 6 2.216 1.385 0.365 0.380 0.600 0.600 O 0.993 Z: 9 2.552 1.177 0.462 0.301 0.875 0.375 CB 0.749 10 residues pruned to eliminate duplicates 7 1.566 1.434 -0.144 0.449 0.833 0.333 CB 0.658 ? 6 1.529 1.476 0.356 0.425 0.600 0.600 CB 0.615 ? Z: 7 2.634 1.677 0.217 0.190 0.667 0.167 CB 1.147 Z: 8 7.172 1.611 0.610 0.543 0.857 0.429 N 1.168 Z: 10 3.085 1.395 0.393 0.230 0.667 0.333 N 1.087 Z: 6 2.074 1.298 0.780 0.233 0.600 0.400 C 0.912 Z: 8 4.080 1.436 0.665 0.400 0.714 0.571 CA 1.003 Z: 8 2.114 1.352 0.203 0.456 0.857 0.571 CB 0.599 Z: 7 5.314 1.794 0.485 0.479 0.833 0.500 CB 0.998 7 residues pruned to eliminate duplicates Z: 11 6.360 2.042 0.026 0.590 0.800 0.500 CB 1.101 Z: 8 3.150 1.407 0.641 0.257 0.571 0.429 O 1.192 8 1.528 1.218 0.351 0.201 0.714 0.286 N 0.701 ? Z: 10 7.564 1.629 0.367 0.708 0.889 0.444 CB 1.054 10 residues pruned to eliminate duplicates Z: 6 2.820 1.591 0.050 0.265 0.800 0.600 CB 1.234 Z: 13 4.176 1.582 0.192 0.249 0.750 0.333 CB 1.139 Z: 8 2.191 1.520 0.368 0.333 0.857 0.429 CB 0.558 Z: 8 3.212 1.519 0.207 0.161 0.857 0.429 N 1.169 6 1.844 1.494 0.583 0.100 0.600 0.400 O 0.968 ? 6 0.895 1.307 0.145 0.100 0.600 0.400 CB 0.743 ? 7 0.850 1.376 0.325 0.370 0.833 0.500 CB 0.262 ? 6 0.861 1.653 0.304 0.100 0.400 0.200 CB 0.744 ? 8 1.153 1.176 0.257 0.283 0.714 0.429 CB 0.527 ? Z: 6 2.832 1.366 0.663 0.295 0.800 0.400 CB 0.876 Z: 9 4.550 1.559 0.363 0.335 0.750 0.500 O 1.208 Z: 10 2.229 1.409 0.634 0.163 0.556 0.222 N 0.876 Using tripeptides from previous cycle as seeds Z: 7 5.731 1.595 0.527 0.537 0.833 0.500 N 1.112 Z: 7 7.491 1.799 0.453 0.747 0.833 0.667 N 1.126 12 residues pruned to eliminate duplicates Z: 6 8.425 1.824 0.613 0.691 0.800 0.600 N 1.344 6 residues pruned to eliminate duplicates Z: 6 4.040 1.820 0.640 0.639 0.800 0.600 CB 0.664 Z: 7 3.377 1.541 0.461 0.680 0.500 0.500 N 1.038 Z: 6 2.945 1.387 1.001 0.194 0.800 0.600 CB 0.855 Z: 6 5.342 1.376 0.855 0.495 1.000 0.800 CB 0.940 6 residues pruned to eliminate duplicates Z: 7 4.743 1.680 0.126 0.361 0.833 0.333 CA 1.427 Z: 7 5.035 1.365 0.146 0.824 1.000 0.667 CB 0.992 Z: 7 4.291 1.326 0.123 0.863 1.000 0.667 O 0.863 7 residues pruned to eliminate duplicates Z: 6 3.024 1.517 0.234 0.340 0.800 0.200 CB 1.075 7 residues pruned to eliminate duplicates Z: 6 4.408 1.435 0.378 0.666 0.800 0.600 N 1.069 Z: 6 4.360 1.794 0.615 0.169 0.800 0.000 N 1.258 Z: 7 9.364 1.994 0.894 0.431 0.833 0.333 O 1.305 Z: 6 4.970 1.519 0.708 0.423 0.800 0.600 O 1.160 Z: 6 2.212 1.525 -0.017 0.359 1.000 0.400 N 0.769 Z: 6 6.522 1.307 1.219 0.493 1.000 0.800 CB 1.013 Z: 7 5.216 1.615 0.791 0.588 0.667 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 6.503 1.602 0.534 0.763 0.833 0.667 O 1.026 7 residues pruned to eliminate duplicates Z: 8 5.180 1.508 0.388 0.656 1.000 0.857 CB 0.809 8 residues pruned to eliminate duplicates Z: 7 7.106 1.550 0.342 0.741 1.000 0.833 N 1.123 7 residues pruned to eliminate duplicates Z: 7 3.934 1.446 0.611 0.791 1.000 1.000 N 0.534 7 residues pruned to eliminate duplicates Z: 9 6.869 1.951 0.065 0.563 1.000 0.375 CB 1.100 Z: 13 8.703 1.769 0.122 0.754 0.833 0.833 CB 1.212 22 residues pruned to eliminate duplicates Z: 6 4.134 2.004 -0.043 0.392 0.800 0.400 CB 1.350 6 residues pruned to eliminate duplicates Z: 13 12.728 1.757 0.366 0.801 1.000 0.750 N 1.176 14 residues pruned to eliminate duplicates Z: 13 10.434 1.734 0.240 0.758 0.917 0.667 CB 1.215 13 residues pruned to eliminate duplicates Z: 10 11.907 1.674 0.567 0.828 1.000 0.778 N 1.139 10 residues pruned to eliminate duplicates Z: 8 8.653 1.613 0.605 0.630 1.000 0.571 N 1.118 8 residues pruned to eliminate duplicates Z: 7 4.732 1.613 -0.020 0.709 1.000 0.500 CB 1.010 7 residues pruned to eliminate duplicates Z: 12 7.961 1.756 0.298 0.537 0.818 0.636 N 1.240 12 residues pruned to eliminate duplicates Z: 8 3.130 1.544 0.351 0.416 0.571 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 8 4.642 1.604 0.660 0.607 0.857 0.571 CB 0.694 8 residues pruned to eliminate duplicates Z: 10 5.278 1.739 0.295 0.619 0.667 0.556 N 1.048 10 residues pruned to eliminate duplicates Z: 10 7.091 1.776 0.520 0.624 0.778 0.333 N 1.001 10 residues pruned to eliminate duplicates Z: 12 6.288 1.717 0.469 0.477 0.636 0.273 N 1.209 12 residues pruned to eliminate duplicates Z: 8 4.579 1.389 0.443 0.336 1.000 0.857 N 1.032 6 residues pruned to eliminate duplicates Z: 6 3.522 1.282 0.244 0.492 1.000 0.600 N 0.996 8 residues pruned to eliminate duplicates Z: 6 8.601 2.263 0.379 0.593 0.800 0.400 CB 1.410 6 residues pruned to eliminate duplicates Z: 8 9.230 1.964 0.505 0.779 1.000 0.571 CB 0.923 8 residues pruned to eliminate duplicates Z: 9 5.263 1.889 0.404 0.490 0.750 0.500 CB 0.945 9 residues pruned to eliminate duplicates Z: 6 7.472 2.030 0.330 0.754 0.800 0.400 CB 1.234 5 residues pruned to eliminate duplicates Z: 7 12.086 1.835 0.753 0.696 0.833 0.833 N 1.539 6 residues pruned to eliminate duplicates Z: 7 7.456 2.013 0.227 0.658 0.667 0.667 O 1.595 7 residues pruned to eliminate duplicates Z: 9 7.516 1.801 0.532 0.424 0.750 0.375 N 1.390 9 residues pruned to eliminate duplicates Z: 10 7.704 1.796 0.546 0.355 0.778 0.222 CB 1.392 10 residues pruned to eliminate duplicates Z: 7 12.381 2.090 0.291 0.706 1.000 0.833 N 1.553 7 residues pruned to eliminate duplicates Z: 7 7.732 2.288 -0.353 0.755 1.000 0.500 CB 1.701 6 residues pruned to eliminate duplicates Z: 9 11.333 2.096 0.267 0.733 1.000 0.625 CB 1.224 7 residues pruned to eliminate duplicates Z: 8 5.529 2.164 -0.218 0.840 0.857 0.857 CB 1.075 8 residues pruned to eliminate duplicates Z: 7 13.877 2.398 0.370 0.746 0.833 0.500 CB 1.660 7 residues pruned to eliminate duplicates Z: 6 11.264 2.409 0.144 0.622 1.000 0.800 N 1.629 6 residues pruned to eliminate duplicates Z: 8 11.851 2.168 0.263 0.666 1.000 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 8 7.042 2.059 0.482 0.431 0.714 0.429 CB 1.311 8 residues pruned to eliminate duplicates Z: 7 7.323 2.041 0.471 0.477 1.000 0.333 CB 1.019 7 residues pruned to eliminate duplicates Z: 7 9.878 1.948 0.745 0.453 0.833 0.667 CA 1.494 7 residues pruned to eliminate duplicates Z: 10 10.950 1.866 0.781 0.448 0.889 0.333 CB 1.303 10 residues pruned to eliminate duplicates Z: 9 13.416 1.870 0.753 0.644 0.875 0.625 N 1.445 9 residues pruned to eliminate duplicates Z: 18 12.994 1.963 0.631 0.491 0.765 0.412 CB 1.298 10 residues pruned to eliminate duplicates Z: 9 10.699 1.757 0.399 0.716 1.000 0.625 CB 1.265 10 residues pruned to eliminate duplicates Z: 6 9.649 1.889 0.270 0.774 1.000 0.400 CB 1.412 6 residues pruned to eliminate duplicates Z: 7 7.025 1.829 0.267 0.666 0.833 0.333 CB 1.274 6 residues pruned to eliminate duplicates Z: 6 9.307 2.062 0.157 0.718 1.000 0.600 CB 1.433 6 residues pruned to eliminate duplicates Z: 8 7.699 1.826 0.338 0.473 0.857 0.714 CB 1.428 8 residues pruned to eliminate duplicates Z: 8 5.461 1.767 0.178 0.563 0.714 0.571 O 1.306 8 residues pruned to eliminate duplicates Z: 9 4.690 1.785 -0.011 0.455 0.875 0.125 CB 1.124 9 residues pruned to eliminate duplicates Z: 7 7.832 2.009 0.175 0.552 1.000 0.500 N 1.287 7 residues pruned to eliminate duplicates Z: 10 8.323 1.714 0.643 0.559 0.778 0.222 N 1.197 16 residues pruned to eliminate duplicates Z: 9 11.439 1.977 0.620 0.654 0.875 0.500 CB 1.250 23 residues pruned to eliminate duplicates Z: 8 5.700 1.766 0.297 0.676 0.857 0.286 CB 0.934 8 residues pruned to eliminate duplicates Z: 9 5.904 1.564 0.413 0.582 1.000 0.625 CB 0.873 Z: 8 5.590 1.511 0.535 0.624 0.857 0.714 CB 0.946 8 residues pruned to eliminate duplicates Z: 7 6.057 1.761 0.269 0.602 1.000 0.833 CB 1.004 7 residues pruned to eliminate duplicates Z: 8 12.335 2.099 0.298 0.671 1.000 0.286 N 1.461 8 residues pruned to eliminate duplicates Z: 11 8.127 1.801 0.451 0.515 0.800 0.200 CB 1.211 11 residues pruned to eliminate duplicates Z: 10 8.686 1.874 0.350 0.575 0.778 0.222 CB 1.369 10 residues pruned to eliminate duplicates Z: 8 8.872 2.115 0.157 0.624 0.857 0.571 CB 1.422 16 residues pruned to eliminate duplicates Z: 10 10.083 1.976 0.360 0.543 0.889 0.333 CB 1.350 9 residues pruned to eliminate duplicates Z: 11 10.908 1.892 0.389 0.799 0.900 0.500 CB 1.123 10 residues pruned to eliminate duplicates Z: 12 14.274 1.726 0.447 0.776 1.000 0.455 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 14.068 1.933 0.482 0.805 0.889 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 7 6.052 1.680 0.429 0.450 0.833 0.333 CB 1.299 Z: 7 9.744 1.574 0.745 0.708 1.000 0.333 CB 1.199 11 residues pruned to eliminate duplicates Z: 7 5.787 1.505 0.329 0.689 1.000 0.500 O 0.993 7 residues pruned to eliminate duplicates Z: 6 6.898 1.951 0.368 0.507 1.000 0.400 N 1.148 13 residues pruned to eliminate duplicates Z: 8 8.026 2.008 0.053 0.501 0.857 0.429 N 1.673 Z: 7 8.076 1.918 -0.075 0.707 1.000 0.667 CB 1.539 6 residues pruned to eliminate duplicates Z: 8 6.175 1.792 0.177 0.681 0.857 0.714 N 1.093 8 residues pruned to eliminate duplicates Z: 9 9.373 1.637 0.450 0.735 1.000 0.750 N 1.130 9 residues pruned to eliminate duplicates Z: 12 6.039 1.851 0.012 0.425 0.818 0.545 CB 1.285 7 residues pruned to eliminate duplicates Z: 9 10.127 1.858 0.191 0.771 1.000 0.750 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 12.425 1.919 0.427 0.760 1.000 0.500 CB 1.273 14 residues pruned to eliminate duplicates Z: 10 9.672 1.768 0.344 0.804 1.000 0.889 CB 1.041 10 residues pruned to eliminate duplicates Z: 7 11.904 2.019 0.426 0.755 1.000 0.500 CB 1.344 7 residues pruned to eliminate duplicates Z: 7 11.947 2.040 0.490 0.742 1.000 0.500 CB 1.292 7 residues pruned to eliminate duplicates Z: 6 10.025 1.894 0.624 0.848 1.000 0.600 CB 1.081 Z: 7 12.440 1.834 0.605 0.808 1.000 0.333 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 15.768 1.866 0.661 0.866 1.000 0.667 CA 1.520 7 residues pruned to eliminate duplicates Z: 6 6.020 1.726 0.112 0.875 1.000 1.000 CB 1.020 6 residues pruned to eliminate duplicates Z: 6 7.477 1.628 0.964 0.707 0.800 0.600 N 1.083 Z: 7 4.420 1.446 0.657 0.362 0.833 0.333 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 7.016 1.728 1.284 0.751 0.800 0.200 CA 0.795 Z: 8 8.445 1.554 1.106 0.849 0.857 0.571 CA 0.844 10 residues pruned to eliminate duplicates Z: 8 10.274 2.137 0.307 0.658 0.857 0.571 CB 1.401 Z: 8 10.110 2.133 0.392 0.644 0.857 0.571 CA 1.313 8 residues pruned to eliminate duplicates Z: 9 11.742 2.302 0.210 0.708 0.875 0.625 N 1.410 9 residues pruned to eliminate duplicates Z: 10 13.115 2.298 0.517 0.626 0.778 0.667 N 1.431 15 residues pruned to eliminate duplicates Z: 6 17.158 2.207 0.941 0.817 1.000 1.000 CA 1.359 8 residues pruned to eliminate duplicates Z: 10 16.075 2.210 0.497 0.736 0.889 0.889 N 1.475 15 residues pruned to eliminate duplicates Z: 11 10.744 1.992 0.640 0.632 0.800 0.800 CB 1.148 11 residues pruned to eliminate duplicates Z: 9 4.747 1.850 0.473 0.285 0.500 0.125 N 1.570 7 residues pruned to eliminate duplicates Z: 6 3.369 1.798 0.200 0.481 0.800 0.200 CB 0.890 9 residues pruned to eliminate duplicates Z: 11 9.882 1.692 0.470 0.697 0.900 0.400 N 1.167 6 residues pruned to eliminate duplicates Z: 9 7.839 1.677 0.335 0.801 1.000 0.500 N 0.951 9 residues pruned to eliminate duplicates Z: 11 8.780 1.806 0.371 0.517 1.000 0.400 CB 1.102 8 residues pruned to eliminate duplicates Z: 7 5.258 1.797 0.294 0.723 0.667 0.500 CB 1.131 7 residues pruned to eliminate duplicates Z: 9 5.412 1.760 0.227 0.382 0.875 0.375 CB 1.148 9 residues pruned to eliminate duplicates Z: 10 6.138 1.625 0.426 0.373 0.889 0.667 CB 1.137 9 residues pruned to eliminate duplicates Z: 6 4.728 1.780 -0.003 0.387 1.000 0.400 CB 1.343 6 residues pruned to eliminate duplicates Z: 8 5.113 1.849 0.043 0.426 0.857 0.143 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 5.520 1.862 0.281 0.372 0.875 0.125 CB 1.072 9 residues pruned to eliminate duplicates Z: 12 7.463 1.872 0.134 0.262 1.000 0.455 CB 1.392 Z: 7 7.406 1.610 0.735 0.486 1.000 0.167 N 1.098 10 residues pruned to eliminate duplicates Z: 6 4.057 1.592 0.476 0.477 1.000 0.000 N 0.790 6 residues pruned to eliminate duplicates Z: 14 7.948 1.823 0.438 0.268 0.846 0.308 CB 1.294 9 residues pruned to eliminate duplicates Z: 7 8.317 1.908 0.177 0.508 1.000 0.500 CB 1.500 12 residues pruned to eliminate duplicates Z: 6 7.810 2.054 0.251 0.629 0.800 0.600 CB 1.506 6 residues pruned to eliminate duplicates Z: 11 10.657 1.910 0.432 0.371 1.000 0.300 CB 1.414 23 residues pruned to eliminate duplicates Z: 7 10.256 1.879 0.478 0.683 1.000 0.167 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 6.265 2.152 0.327 0.285 0.714 0.286 CB 1.480 8 residues pruned to eliminate duplicates Z: 9 5.515 2.071 0.066 0.311 0.750 0.375 CB 1.454 9 residues pruned to eliminate duplicates Z: 10 5.017 1.823 0.367 0.250 0.778 0.444 CB 1.151 10 residues pruned to eliminate duplicates Z: 9 7.609 2.029 0.410 0.382 0.750 0.375 CB 1.421 9 residues pruned to eliminate duplicates Z: 6 4.200 1.888 0.183 0.229 0.800 0.000 CB 1.443 3 residues pruned to eliminate duplicates Z: 10 7.907 1.546 0.328 0.683 1.000 0.667 CB 1.085 6 residues pruned to eliminate duplicates Z: 6 4.205 1.602 0.267 0.640 1.000 0.600 CB 0.813 6 residues pruned to eliminate duplicates Z: 8 3.792 1.610 0.201 0.412 0.857 0.429 CB 0.948 8 residues pruned to eliminate duplicates Z: 6 3.475 1.694 0.044 0.820 1.000 1.000 CB 0.666 6 residues pruned to eliminate duplicates Z: 7 2.918 1.490 0.139 0.526 0.667 0.333 O 1.025 7 residues pruned to eliminate duplicates Z: 7 4.119 1.918 0.195 0.445 0.667 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 7.655 1.829 0.459 0.598 0.875 0.625 CB 1.056 18 residues pruned to eliminate duplicates Z: 10 8.215 1.674 0.426 0.637 0.778 0.667 CB 1.298 10 residues pruned to eliminate duplicates Z: 8 8.138 1.639 0.796 0.546 1.000 0.571 CB 0.999 8 residues pruned to eliminate duplicates Z: 10 3.477 1.530 0.267 0.265 0.889 0.556 N 0.880 Z: 6 2.601 1.504 0.353 0.397 0.800 0.400 CB 0.797 6 residues pruned to eliminate duplicates Z: 9 3.708 1.733 0.086 0.321 0.750 0.375 CB 1.131 4 residues pruned to eliminate duplicates Z: 6 4.582 1.464 0.463 0.482 0.800 0.400 CA 1.218 5 residues pruned to eliminate duplicates 321 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 6 E: 7 F: 7 G: 9 H: 6 I: 6 J: 8 K: 9 L: 6 M: 6 N: 6 O: 9 P: 15 Q: 6 R: 9 S: 7 T: 9 U: 16 V: 9 W: 11 X: 9 Y: 9 Z: 7 Z: 11 Z: 10 Z: 15 Z: 11 Z: 16 Z: 17 Z: 26 CC for partial structure against native data = 9.56 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.514, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.662 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.697 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.699 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 6496 peaks > 0.5 sigma used to seed fragment search Space for about 2474 unique residues taking solvent into account 1029 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.685 2.271 0.206 0.815 0.857 0.714 CB 1.431 B: 12 8.939 1.867 0.020 0.718 0.909 0.545 CB 1.278 C: 6 6.028 2.173 -0.097 0.702 1.000 0.400 CB 1.143 D: 6 5.619 1.805 0.220 0.665 1.000 0.600 CB 0.980 E: 7 6.853 1.901 -0.170 0.829 1.000 0.833 CB 1.334 F: 7 9.358 2.138 0.460 0.416 1.000 0.833 CB 1.336 G: 6 4.336 1.712 0.444 0.461 0.600 0.600 N 1.360 H: 8 7.886 2.030 0.255 0.742 1.000 0.429 CB 0.942 I: 12 4.741 1.798 0.044 0.299 0.818 0.273 CB 1.165 J: 8 6.252 1.701 0.438 0.475 0.857 0.286 CB 1.156 K: 8 2.997 1.883 1.642 0.221 0.429 0.286 CB 0.737 L: 7 5.576 1.851 0.793 0.246 0.833 0.333 N 1.103 5 residues pruned to eliminate duplicates M: 9 7.585 1.791 0.044 0.796 1.000 0.875 N 1.106 N: 7 10.501 1.960 0.555 0.600 1.000 0.833 CB 1.279 O: 7 3.447 1.916 0.357 0.317 0.667 0.500 CB 0.993 P: 9 14.141 2.002 0.664 0.652 0.875 0.625 N 1.489 Q: 13 9.535 1.792 0.134 0.842 0.917 0.583 N 1.102 7 1.434 1.656 -0.144 0.249 0.667 0.667 CB 0.827 ? R: 6 3.516 1.598 0.481 0.291 0.800 0.400 N 1.051 S: 8 3.703 1.350 1.056 0.214 0.714 0.286 N 0.989 T: 6 5.565 1.754 0.336 0.787 0.800 0.600 CB 1.031 U: 6 3.383 1.733 0.292 0.436 0.800 0.400 CB 0.903 5 residues pruned to eliminate duplicates V: 6 3.763 2.033 0.251 0.348 0.600 0.600 N 1.301 W: 6 8.118 1.922 0.117 0.778 1.000 1.000 N 1.322 6 residues pruned to eliminate duplicates X: 6 4.335 1.661 0.532 0.564 0.600 0.600 CA 1.194 Y: 6 2.830 1.494 0.524 0.318 0.800 0.400 CB 0.849 Z: 6 3.716 1.800 0.263 0.640 0.600 0.600 O 1.069 Z: 6 8.420 2.074 0.526 0.450 0.800 0.400 CA 1.565 Z: 10 9.681 1.955 0.294 0.770 1.000 0.667 CB 1.004 8 residues pruned to eliminate duplicates Z: 6 6.114 1.880 0.148 0.599 1.000 0.800 CB 1.152 Z: 9 3.955 1.622 0.422 0.246 0.750 0.250 CB 1.084 7 1.946 1.494 0.259 0.244 0.667 0.667 N 0.852 ? Z: 7 4.812 1.513 0.807 0.392 0.833 0.667 CB 0.967 Z: 8 2.933 1.605 0.204 0.404 0.571 0.286 CB 1.111 Z: 7 12.071 1.932 0.700 0.679 0.833 0.667 N 1.527 Z: 6 2.616 1.523 0.397 0.457 0.800 0.800 N 0.718 Z: 6 7.788 2.199 0.393 0.684 0.800 0.800 N 1.200 6 residues pruned to eliminate duplicates Z: 6 3.809 1.246 0.245 0.688 1.000 0.600 CB 0.925 Z: 11 12.649 2.089 0.264 0.460 1.000 0.700 CB 1.577 7 residues pruned to eliminate duplicates Z: 9 6.139 1.670 0.446 0.348 0.750 0.500 O 1.413 6 1.827 1.571 0.169 0.362 0.600 0.400 CB 0.860 ? Z: 13 11.488 1.832 0.396 0.722 0.917 0.667 CB 1.157 18 residues pruned to eliminate duplicates Z: 8 3.702 1.826 0.285 0.370 0.714 0.286 CB 0.959 5 residues pruned to eliminate duplicates Z: 7 7.765 1.765 0.878 0.370 0.833 0.833 CB 1.320 6 residues pruned to eliminate duplicates Z: 6 3.267 1.791 0.349 0.288 0.800 0.600 CB 0.959 Z: 8 5.729 1.830 0.232 0.495 0.857 0.571 CB 1.126 Z: 6 6.614 1.487 0.268 0.853 1.000 1.000 CB 1.159 6 residues pruned to eliminate duplicates Z: 8 10.289 1.678 1.074 0.708 0.714 0.714 N 1.295 7 residues pruned to eliminate duplicates Z: 9 6.960 1.727 0.562 0.363 0.750 0.625 CB 1.409 Z: 6 3.856 1.436 0.364 0.385 1.000 0.400 CB 0.995 Z: 8 5.313 1.476 0.328 0.437 1.000 0.714 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 3.414 1.478 0.236 0.493 0.800 0.400 CB 1.053 Z: 7 7.599 1.929 0.513 0.635 0.833 0.333 N 1.123 Z: 6 5.854 1.834 0.601 0.616 0.800 0.600 CB 0.998 Z: 7 4.947 1.598 -0.007 0.703 0.833 0.667 O 1.269 Z: 7 2.325 1.536 0.460 0.354 0.667 0.667 CB 0.744 7 residues pruned to eliminate duplicates Z: 9 3.914 1.986 0.270 0.445 0.625 0.375 CB 0.929 9 residues pruned to eliminate duplicates Z: 8 4.560 1.566 0.020 0.606 0.857 0.857 CB 1.138 Z: 8 3.358 1.691 0.393 0.353 0.714 0.429 CB 0.885 Z: 6 4.221 1.351 0.399 0.783 1.000 0.600 O 0.779 Z: 6 2.422 1.307 0.326 0.572 0.800 0.400 CB 0.728 6 residues pruned to eliminate duplicates Z: 7 2.506 1.598 0.668 0.613 1.000 0.333 CB 0.345 Z: 8 7.575 1.763 0.415 0.860 1.000 0.857 CB 0.844 7 residues pruned to eliminate duplicates Z: 7 2.826 1.256 0.429 0.719 0.833 0.500 CA 0.633 Z: 13 15.164 1.939 0.407 0.808 0.917 0.833 CB 1.338 13 residues pruned to eliminate duplicates Z: 8 7.085 1.681 0.173 0.779 0.857 0.714 CB 1.239 Z: 9 4.201 1.857 -0.008 0.339 0.750 0.500 CB 1.281 9 residues pruned to eliminate duplicates Z: 6 3.484 1.489 0.051 0.357 1.000 0.600 CB 1.162 Z: 6 3.345 1.482 0.569 0.455 0.800 0.400 CB 0.842 Z: 6 4.689 2.115 0.318 0.672 0.800 0.800 CB 0.802 6 residues pruned to eliminate duplicates Z: 8 5.616 1.589 0.529 0.671 0.714 0.571 CB 1.045 Z: 6 3.056 1.705 0.430 0.330 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates Z: 8 4.891 1.726 0.265 0.525 0.857 0.429 N 0.963 Z: 6 3.552 1.647 0.538 0.365 0.600 0.400 CA 1.208 6 residues pruned to eliminate duplicates Z: 7 2.957 1.631 0.507 0.246 0.833 0.333 CB 0.790 Z: 6 2.784 1.421 0.001 0.539 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 7 4.007 1.763 0.056 0.635 0.833 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 4.242 1.762 -0.010 0.545 0.800 0.600 CB 1.301 3 residues pruned to eliminate duplicates Z: 10 11.689 1.892 0.568 0.732 1.000 0.667 CB 1.066 8 residues pruned to eliminate duplicates Z: 6 4.738 1.900 0.500 0.360 0.600 0.400 CA 1.441 Z: 11 9.604 1.740 0.229 0.773 0.900 0.500 CB 1.239 Z: 6 3.939 1.380 0.830 0.390 0.800 0.600 N 0.980 Z: 6 2.892 1.342 0.403 0.406 0.800 0.400 CB 0.948 Z: 7 2.010 1.593 0.081 0.083 0.833 0.500 CB 0.980 Z: 6 3.510 1.610 0.798 0.294 0.600 0.600 N 1.139 Z: 7 9.954 1.965 0.564 0.786 0.833 0.667 CB 1.233 Z: 9 10.919 1.976 0.353 0.842 0.875 0.750 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 4.769 1.804 0.203 0.382 0.750 0.500 CB 1.175 Z: 7 5.615 1.858 -0.139 0.763 1.000 0.833 CB 1.135 Z: 6 7.024 1.741 0.595 0.857 0.800 0.800 O 1.042 Z: 6 8.196 1.746 0.515 0.618 1.000 0.400 N 1.240 6 residues pruned to eliminate duplicates Z: 6 2.868 1.728 0.082 0.453 0.600 0.400 CB 1.200 Z: 7 3.911 1.607 0.651 0.410 0.667 0.333 CB 0.992 Z: 6 2.259 1.503 0.294 0.396 1.000 0.800 CB 0.580 Z: 9 9.838 2.072 0.285 0.524 1.000 0.750 CB 1.276 9 residues pruned to eliminate duplicates Z: 6 6.466 1.783 0.668 0.494 0.800 0.800 CB 1.223 Z: 6 9.607 2.079 0.524 0.619 1.000 0.600 CB 1.212 Z: 10 6.819 1.525 1.000 0.338 0.778 0.222 N 1.143 Z: 6 2.631 1.509 0.970 0.298 0.600 0.400 N 0.827 Z: 7 4.291 1.083 0.412 0.735 1.000 0.833 O 0.927 Z: 13 12.096 1.944 0.661 0.725 0.833 0.750 CB 1.059 13 residues pruned to eliminate duplicates Z: 6 2.005 1.154 0.529 0.461 1.000 0.600 CB 0.529 Z: 11 3.896 1.713 0.323 0.366 0.600 0.200 N 1.047 Z: 7 2.766 1.313 0.481 0.323 0.833 0.667 N 0.847 Z: 6 2.942 1.695 0.455 0.394 0.600 0.600 CB 0.994 Z: 6 3.329 1.804 0.321 0.288 0.800 0.400 CB 0.991 Z: 6 6.085 1.469 1.215 0.471 0.800 0.600 CA 1.076 Z: 9 2.061 1.665 0.193 0.270 0.750 0.500 CB 0.635 Z: 6 4.543 1.492 0.751 0.850 1.000 1.000 CB 0.576 Z: 9 6.602 2.132 0.115 0.317 0.875 0.500 CB 1.373 9 residues pruned to eliminate duplicates Z: 6 4.072 1.305 0.739 0.501 0.800 0.800 O 1.002 Z: 6 2.270 1.600 -0.094 0.315 0.800 0.400 CB 1.075 Z: 12 4.031 1.687 0.321 0.265 0.636 0.455 N 1.120 12 residues pruned to eliminate duplicates Z: 9 3.602 1.573 0.464 0.488 1.000 0.375 CB 0.560 Z: 9 9.934 2.005 0.409 0.434 0.875 0.500 CB 1.521 7 residues pruned to eliminate duplicates Z: 6 6.154 1.592 0.247 0.597 1.000 1.000 CB 1.264 7 residues pruned to eliminate duplicates Z: 6 3.016 1.772 0.213 0.315 0.800 0.400 N 0.963 4 residues pruned to eliminate duplicates Z: 8 3.799 1.562 0.645 0.390 0.714 0.714 CB 0.878 Z: 6 2.852 1.395 0.473 0.310 0.800 0.400 N 0.958 Z: 6 5.397 1.770 0.195 0.713 0.800 0.800 CB 1.175 7 residues pruned to eliminate duplicates 6 1.411 1.289 0.346 0.337 0.600 0.400 N 0.725 ? Z: 8 10.060 1.922 0.371 0.793 1.000 0.571 CB 1.116 8 residues pruned to eliminate duplicates 6 1.231 1.046 0.552 0.423 0.800 0.600 N 0.460 ? Z: 9 10.124 2.139 -0.042 0.554 1.000 0.875 CB 1.658 9 residues pruned to eliminate duplicates Z: 9 3.792 1.602 0.227 0.319 0.750 0.500 O 1.110 Z: 10 5.300 1.661 0.032 0.398 0.889 0.444 CB 1.291 6 residues pruned to eliminate duplicates Z: 6 2.179 1.387 0.468 0.265 0.600 0.400 O 1.043 Z: 8 5.563 1.817 0.119 0.797 0.857 0.714 CB 0.930 6 1.646 1.385 0.125 0.284 0.800 0.600 CB 0.753 ? Z: 8 4.727 1.566 0.183 0.469 1.000 0.429 N 0.994 Z: 10 2.495 1.714 0.166 0.171 0.444 0.333 CB 1.396 Z: 9 4.474 1.535 0.197 0.561 0.875 0.750 N 0.927 Z: 6 6.078 1.540 0.841 0.489 1.000 0.600 CB 0.969 Z: 10 4.282 1.045 0.756 0.587 0.889 0.444 N 0.805 Z: 12 7.834 1.728 0.208 0.455 0.909 0.636 CB 1.304 12 residues pruned to eliminate duplicates 6 1.649 1.445 0.275 0.297 0.600 0.400 CA 0.836 ? Z: 6 6.686 1.759 0.230 0.464 1.000 0.800 O 1.433 Z: 10 3.745 1.331 0.486 0.310 0.778 0.333 N 1.002 6 1.923 1.451 0.374 0.298 0.800 0.800 C 0.676 ? Z: 6 3.617 1.413 0.096 0.433 1.000 0.400 C 1.119 Z: 8 6.569 1.883 0.207 0.618 1.000 0.857 CB 0.977 8 residues pruned to eliminate duplicates Z: 8 4.512 1.690 0.037 0.579 0.857 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 6 2.702 1.377 0.638 0.391 0.600 0.400 N 1.002 Z: 9 6.883 1.638 0.995 0.281 0.750 0.500 CA 1.271 8 residues pruned to eliminate duplicates Z: 15 3.503 1.228 0.193 0.415 0.786 0.500 CB 0.889 15 residues pruned to eliminate duplicates 6 1.665 1.352 0.142 0.299 1.000 0.200 N 0.604 ? Z: 10 7.481 1.775 0.546 0.746 0.889 0.667 CB 0.821 10 residues pruned to eliminate duplicates Z: 6 4.702 1.481 0.325 0.637 0.800 0.800 CB 1.177 Z: 10 5.399 1.696 0.184 0.339 0.889 0.667 CB 1.201 Z: 9 5.266 1.629 0.284 0.449 0.750 0.500 CB 1.251 9 residues pruned to eliminate duplicates 7 1.521 0.886 0.735 0.835 0.833 0.500 N 0.363 ? Z: 8 2.200 1.556 0.761 0.148 0.571 0.143 CB 0.820 Z: 6 2.357 1.477 0.431 0.444 0.600 0.400 CB 0.881 Z: 7 3.812 1.350 0.710 0.458 0.833 0.500 N 0.844 6 1.368 0.948 -0.044 0.611 1.000 0.600 O 0.608 ? Z: 6 5.360 1.911 0.481 0.100 0.800 0.400 N 1.765 6 residues pruned to eliminate duplicates Z: 11 8.984 1.721 0.300 0.763 0.800 0.400 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 4.650 1.192 0.971 0.708 0.667 0.667 O 1.003 6 1.006 1.314 0.079 0.100 0.600 0.600 CB 0.882 ? 6 1.243 1.189 0.129 0.318 0.800 0.400 CB 0.633 ? Z: 7 2.279 1.073 0.529 0.416 0.833 0.500 CA 0.743 Z: 7 3.273 1.483 -0.069 0.575 1.000 0.833 CB 0.900 Z: 10 3.419 1.601 0.794 0.343 0.889 0.444 CB 0.530 Z: 6 8.569 1.703 0.303 0.708 1.000 0.800 CB 1.430 6 residues pruned to eliminate duplicates 7 0.620 1.191 0.231 0.233 0.667 0.333 CB 0.353 ? Z: 12 2.836 1.123 0.378 0.227 0.818 0.364 CB 0.928 Z: 7 3.121 1.677 -0.004 0.397 0.833 0.500 CB 1.020 7 residues pruned to eliminate duplicates Z: 9 3.358 1.562 0.478 0.184 0.750 0.375 CB 1.002 6 residues pruned to eliminate duplicates Z: 7 3.741 1.436 0.090 0.678 0.833 0.833 N 0.994 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.899 2.045 -0.002 0.367 0.600 0.200 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 4.316 1.558 0.490 0.405 0.800 0.400 CB 1.149 4 residues pruned to eliminate duplicates Z: 6 4.175 1.890 0.320 0.369 0.800 0.200 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 8.262 1.532 0.631 0.727 1.000 0.667 CB 1.100 8 residues pruned to eliminate duplicates Z: 6 3.497 1.868 -0.096 0.340 0.800 0.400 CB 1.379 6 residues pruned to eliminate duplicates 6 1.932 1.810 -0.157 0.150 0.800 0.400 CB 1.088 ? Z: 7 6.525 1.356 0.563 0.821 1.000 0.500 N 0.951 Z: 7 7.843 1.433 0.596 0.812 1.000 0.667 N 1.067 7 residues pruned to eliminate duplicates Z: 7 3.304 1.252 0.538 0.748 0.833 0.667 N 0.674 7 residues pruned to eliminate duplicates Z: 8 4.959 1.750 0.481 0.325 0.857 0.286 CB 1.022 Z: 6 2.018 1.360 0.530 0.428 1.000 0.600 CB 0.468 Z: 9 14.406 1.967 0.691 0.697 0.875 0.500 O 1.462 9 residues pruned to eliminate duplicates Z: 8 14.295 2.046 0.411 0.764 1.000 0.429 N 1.481 8 residues pruned to eliminate duplicates Z: 6 8.404 1.961 0.461 0.851 0.800 0.800 CB 1.214 6 residues pruned to eliminate duplicates Z: 8 9.557 2.031 0.464 0.579 0.714 0.429 CB 1.577 8 residues pruned to eliminate duplicates Z: 6 3.988 1.576 0.922 0.414 0.800 0.600 CB 0.805 6 residues pruned to eliminate duplicates Z: 6 3.335 1.759 0.130 0.340 0.800 0.200 N 1.117 6 residues pruned to eliminate duplicates Z: 6 4.178 1.903 0.039 0.301 1.000 0.400 CB 1.179 6 residues pruned to eliminate duplicates Z: 6 3.453 1.759 -0.042 0.283 0.800 0.400 N 1.462 6 residues pruned to eliminate duplicates Z: 7 3.015 1.739 -0.070 0.321 0.667 0.000 CB 1.391 7 residues pruned to eliminate duplicates Z: 8 4.295 1.614 0.607 0.349 0.714 0.571 CB 1.032 12 residues pruned to eliminate duplicates Z: 8 4.327 1.330 0.664 0.545 0.857 0.714 CB 0.825 8 residues pruned to eliminate duplicates Z: 7 9.155 1.798 0.286 0.715 1.000 0.667 CB 1.330 8 residues pruned to eliminate duplicates Z: 9 5.645 1.642 0.383 0.432 0.750 0.375 CB 1.257 9 residues pruned to eliminate duplicates Z: 6 7.519 1.818 0.495 0.556 0.800 0.600 O 1.464 6 residues pruned to eliminate duplicates Z: 10 8.858 1.736 0.547 0.610 0.778 0.444 N 1.273 15 residues pruned to eliminate duplicates Z: 6 8.698 1.769 0.240 0.814 1.000 0.800 CB 1.349 6 residues pruned to eliminate duplicates Z: 13 6.200 1.571 0.493 0.337 0.833 0.500 N 1.095 7 residues pruned to eliminate duplicates Z: 7 6.192 1.537 0.619 0.757 0.833 0.667 N 0.970 7 residues pruned to eliminate duplicates 7 1.702 1.861 -0.073 0.088 0.667 0.167 CB 1.027 ? Z: 10 14.254 2.109 0.078 0.855 1.000 0.778 CB 1.542 10 residues pruned to eliminate duplicates Z: 13 15.553 1.903 0.293 0.847 1.000 0.500 CB 1.355 12 residues pruned to eliminate duplicates Z: 14 14.080 1.778 0.448 0.772 0.923 0.692 CB 1.292 15 residues pruned to eliminate duplicates Z: 12 15.568 2.008 0.397 0.870 1.000 0.727 CB 1.221 12 residues pruned to eliminate duplicates Z: 13 18.296 1.933 0.577 0.844 1.000 0.833 CB 1.288 14 residues pruned to eliminate duplicates Z: 14 13.740 1.862 0.678 0.808 0.923 0.692 CB 1.010 13 residues pruned to eliminate duplicates Z: 15 14.951 1.835 0.715 0.778 1.000 0.714 CB 0.994 14 residues pruned to eliminate duplicates Z: 6 5.316 1.646 0.355 0.621 1.000 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 14 6.262 1.814 0.455 0.387 0.769 0.308 CB 0.964 12 residues pruned to eliminate duplicates Z: 15 11.341 1.924 0.372 0.761 0.929 0.643 CB 0.981 15 residues pruned to eliminate duplicates Z: 8 7.685 1.678 0.698 0.533 1.000 0.714 N 0.987 8 residues pruned to eliminate duplicates Z: 10 10.789 1.834 0.442 0.761 0.889 0.444 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 10.996 2.151 0.471 0.678 1.000 0.400 CB 1.319 6 residues pruned to eliminate duplicates Z: 7 13.183 2.203 0.728 0.595 0.833 0.167 CB 1.549 8 residues pruned to eliminate duplicates Z: 8 12.526 1.927 0.534 0.655 1.000 0.429 CB 1.386 9 residues pruned to eliminate duplicates Z: 8 11.439 1.966 0.540 0.680 0.857 0.429 CB 1.411 8 residues pruned to eliminate duplicates Z: 8 7.072 1.897 0.627 0.599 0.857 0.571 CB 0.919 8 residues pruned to eliminate duplicates Z: 8 9.745 2.079 0.535 0.674 0.857 0.429 CB 1.147 8 residues pruned to eliminate duplicates Z: 9 11.600 1.851 0.586 0.621 0.875 0.625 CB 1.424 8 residues pruned to eliminate duplicates Z: 8 9.193 1.954 0.376 0.609 0.857 0.714 N 1.360 8 residues pruned to eliminate duplicates Z: 6 12.904 2.122 0.616 0.620 1.000 1.000 N 1.503 6 residues pruned to eliminate duplicates Z: 7 13.570 2.064 0.693 0.532 1.000 0.500 CB 1.535 7 residues pruned to eliminate duplicates Z: 10 7.963 1.737 0.435 0.594 0.889 0.667 CB 1.096 10 residues pruned to eliminate duplicates Z: 10 11.776 2.039 0.389 0.742 0.889 0.667 CB 1.256 11 residues pruned to eliminate duplicates Z: 10 12.644 1.995 0.366 0.785 0.889 0.667 CB 1.355 10 residues pruned to eliminate duplicates Z: 8 11.211 2.134 0.430 0.589 0.857 0.429 N 1.488 8 residues pruned to eliminate duplicates Z: 8 7.538 2.080 0.414 0.561 0.714 0.571 CB 1.278 8 residues pruned to eliminate duplicates Z: 7 11.005 2.249 0.419 0.684 0.833 0.500 CB 1.426 7 residues pruned to eliminate duplicates Z: 8 11.880 2.213 0.522 0.524 1.000 0.286 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 8.869 2.345 0.338 0.564 0.833 0.500 N 1.302 7 residues pruned to eliminate duplicates Z: 10 7.449 1.726 0.503 0.481 0.778 0.556 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 10.047 1.835 0.741 0.551 0.875 0.500 CA 1.209 9 residues pruned to eliminate duplicates Z: 6 12.070 2.086 0.458 0.552 1.000 0.600 N 1.688 8 residues pruned to eliminate duplicates Z: 7 9.928 1.939 1.061 0.565 0.667 0.500 N 1.428 9 residues pruned to eliminate duplicates Z: 8 12.788 1.993 0.920 0.551 0.714 0.286 N 1.683 7 residues pruned to eliminate duplicates Z: 9 11.799 1.707 0.953 0.533 0.875 0.500 N 1.385 7 residues pruned to eliminate duplicates Z: 9 13.849 1.743 0.851 0.617 1.000 0.750 CB 1.359 9 residues pruned to eliminate duplicates Z: 6 6.052 1.899 -0.010 0.713 1.000 0.800 CB 1.187 4 residues pruned to eliminate duplicates Z: 7 11.058 1.861 0.406 0.779 1.000 0.667 N 1.348 7 residues pruned to eliminate duplicates Z: 8 9.906 1.814 0.341 0.682 1.000 0.714 N 1.302 8 residues pruned to eliminate duplicates Z: 6 10.935 1.917 0.437 0.768 1.000 1.000 CB 1.400 8 residues pruned to eliminate duplicates Z: 6 10.180 1.946 0.280 0.719 1.000 1.000 N 1.500 6 residues pruned to eliminate duplicates Z: 7 10.079 1.966 0.342 0.553 1.000 0.833 CB 1.480 7 residues pruned to eliminate duplicates Z: 8 4.543 1.996 0.061 0.549 0.571 0.000 CB 1.353 8 residues pruned to eliminate duplicates Z: 7 6.391 1.755 0.538 0.404 0.833 0.333 CB 1.283 7 residues pruned to eliminate duplicates Z: 9 9.902 1.982 0.445 0.556 0.750 0.250 CB 1.544 9 residues pruned to eliminate duplicates Z: 8 8.537 2.006 0.249 0.753 0.714 0.286 CB 1.440 8 residues pruned to eliminate duplicates Z: 7 6.625 2.028 0.184 0.612 0.833 0.333 CB 1.215 7 residues pruned to eliminate duplicates Z: 7 8.730 2.021 0.084 0.788 1.000 0.500 CB 1.264 8 residues pruned to eliminate duplicates Z: 12 12.633 1.816 0.575 0.771 0.909 0.545 CB 1.152 12 residues pruned to eliminate duplicates Z: 7 13.288 1.983 0.863 0.824 1.000 0.833 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 12.184 2.009 0.482 0.584 1.000 0.500 N 1.542 8 residues pruned to eliminate duplicates Z: 10 9.347 1.825 0.404 0.500 0.889 0.556 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 9.205 1.970 0.056 0.712 1.000 1.000 N 1.491 7 residues pruned to eliminate duplicates Z: 8 8.197 1.996 0.020 0.565 1.000 0.714 N 1.429 8 residues pruned to eliminate duplicates Z: 10 7.884 2.050 0.160 0.488 0.778 0.333 N 1.438 10 residues pruned to eliminate duplicates Z: 8 12.296 1.972 0.476 0.605 1.000 0.286 CB 1.444 8 residues pruned to eliminate duplicates Z: 8 7.774 1.919 0.108 0.721 0.857 0.714 CB 1.319 7 residues pruned to eliminate duplicates Z: 7 10.112 2.026 0.067 0.770 1.000 0.667 CB 1.503 7 residues pruned to eliminate duplicates Z: 10 10.620 1.776 0.364 0.633 1.000 0.333 CB 1.290 10 residues pruned to eliminate duplicates Z: 7 11.749 1.988 0.234 0.811 1.000 0.333 O 1.491 7 residues pruned to eliminate duplicates Z: 7 13.988 2.061 0.337 0.786 1.000 0.833 CB 1.612 7 residues pruned to eliminate duplicates Z: 8 12.625 2.006 0.404 0.825 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 7 11.128 2.019 0.336 0.880 1.000 0.833 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 7.175 1.921 0.004 0.851 1.000 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 7 5.563 2.026 -0.131 0.657 1.000 0.667 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 4.093 1.895 -0.136 0.646 1.000 0.600 CB 0.975 6 residues pruned to eliminate duplicates Z: 6 10.527 1.903 0.870 0.847 1.000 0.600 CB 0.982 6 residues pruned to eliminate duplicates Z: 6 5.153 1.624 0.476 0.596 1.000 0.200 CB 0.878 Z: 10 11.710 1.784 0.540 0.798 1.000 0.778 CA 1.094 5 residues pruned to eliminate duplicates Z: 7 5.527 1.775 0.596 0.643 0.833 0.333 CB 0.837 7 residues pruned to eliminate duplicates Z: 9 4.502 1.481 0.226 0.572 0.750 0.375 CA 1.090 9 residues pruned to eliminate duplicates Z: 11 6.977 1.692 0.261 0.530 1.000 0.400 CB 1.003 11 residues pruned to eliminate duplicates Z: 10 5.482 1.656 0.378 0.454 0.778 0.222 CB 1.079 10 residues pruned to eliminate duplicates Z: 7 4.524 1.854 0.498 0.399 0.667 0.500 CB 1.110 7 residues pruned to eliminate duplicates 8 1.700 2.167 -0.036 0.095 0.429 0.286 CB 1.207 ? Z: 10 7.634 2.195 0.299 0.449 0.667 0.333 CA 1.411 Z: 9 23.032 2.400 0.918 0.835 1.000 0.875 CB 1.326 16 residues pruned to eliminate duplicates Z: 9 18.210 2.415 0.237 0.805 1.000 0.875 N 1.651 10 residues pruned to eliminate duplicates Z: 10 16.425 2.201 0.366 0.839 1.000 1.000 N 1.360 10 residues pruned to eliminate duplicates Z: 9 17.224 2.426 0.172 0.809 1.000 1.000 N 1.637 9 residues pruned to eliminate duplicates Z: 10 11.018 2.013 0.844 0.359 0.889 0.444 N 1.295 5 residues pruned to eliminate duplicates Z: 11 16.150 2.061 0.602 0.767 1.000 0.900 N 1.221 10 residues pruned to eliminate duplicates Z: 8 6.739 1.524 0.665 0.631 0.857 0.429 N 1.036 Z: 10 12.476 1.897 0.396 0.836 0.889 0.778 N 1.322 27 residues pruned to eliminate duplicates Z: 6 6.176 1.710 0.786 0.669 0.800 0.600 CA 0.967 6 residues pruned to eliminate duplicates Z: 9 11.142 1.713 0.827 0.810 1.000 0.625 N 0.960 9 residues pruned to eliminate duplicates Z: 10 16.590 1.833 0.816 0.882 1.000 0.889 N 1.203 10 residues pruned to eliminate duplicates Z: 8 7.285 1.733 0.172 0.763 1.000 0.857 N 1.073 8 residues pruned to eliminate duplicates Z: 14 4.831 1.671 0.135 0.215 0.846 0.385 CB 1.168 14 residues pruned to eliminate duplicates Z: 10 4.438 1.849 0.037 0.429 0.778 0.667 CB 1.068 10 residues pruned to eliminate duplicates Z: 13 7.539 1.816 0.338 0.409 0.833 0.417 CB 1.182 13 residues pruned to eliminate duplicates Z: 7 2.376 1.960 -0.150 0.188 0.667 0.500 CB 1.270 7 residues pruned to eliminate duplicates Z: 11 5.706 1.799 0.019 0.296 0.900 0.200 CB 1.374 11 residues pruned to eliminate duplicates Z: 6 2.646 1.863 -0.055 0.234 0.800 0.600 CB 1.144 6 residues pruned to eliminate duplicates Z: 8 3.802 1.844 0.007 0.368 0.857 0.571 N 1.041 Z: 10 6.611 1.705 -0.054 0.802 1.000 0.778 O 1.050 8 residues pruned to eliminate duplicates Z: 8 6.500 1.805 0.084 0.630 0.857 0.571 CB 1.297 10 residues pruned to eliminate duplicates Z: 6 5.017 1.603 0.050 0.751 1.000 0.800 CB 1.066 6 residues pruned to eliminate duplicates Z: 10 7.286 1.730 0.345 0.482 0.778 0.556 N 1.367 10 residues pruned to eliminate duplicates Z: 6 5.098 1.571 0.428 0.798 1.000 0.800 O 0.783 4 residues pruned to eliminate duplicates Z: 12 7.014 1.642 0.403 0.597 0.909 0.364 CB 0.920 11 residues pruned to eliminate duplicates Z: 10 9.589 1.819 0.280 0.656 0.889 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 9 6.479 1.778 0.184 0.623 0.750 0.625 CB 1.292 9 residues pruned to eliminate duplicates Z: 9 3.602 1.656 0.197 0.365 0.750 0.500 N 0.990 Z: 8 5.309 1.617 0.343 0.400 1.000 0.571 N 1.026 8 residues pruned to eliminate duplicates Z: 8 6.723 1.400 0.726 0.646 0.857 0.286 CA 1.071 Z: 7 6.264 1.532 0.775 0.512 0.833 0.500 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 7.960 1.980 0.480 0.545 0.857 0.429 CB 1.146 8 residues pruned to eliminate duplicates Z: 10 10.730 1.865 0.680 0.712 0.889 0.333 CB 1.059 10 residues pruned to eliminate duplicates Z: 10 13.990 1.826 0.771 0.681 0.889 0.333 CB 1.374 10 residues pruned to eliminate duplicates Z: 12 12.999 1.783 0.572 0.601 0.909 0.455 CB 1.397 11 residues pruned to eliminate duplicates Z: 12 10.586 1.756 0.469 0.711 0.818 0.727 CB 1.248 12 residues pruned to eliminate duplicates Z: 14 7.551 1.804 0.278 0.443 0.692 0.385 O 1.391 14 residues pruned to eliminate duplicates Z: 9 6.789 1.952 0.452 0.483 0.750 0.375 CB 1.149 9 residues pruned to eliminate duplicates Z: 10 10.862 1.939 0.544 0.668 0.889 0.556 CB 1.165 9 residues pruned to eliminate duplicates Z: 11 7.903 1.728 0.444 0.521 0.800 0.200 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 8.863 1.729 0.385 0.671 1.000 0.600 N 1.414 6 residues pruned to eliminate duplicates Z: 11 5.674 1.750 0.325 0.254 0.700 0.200 CB 1.466 Z: 6 3.918 1.538 0.405 0.267 0.800 0.400 N 1.321 Z: 7 10.367 1.956 0.146 0.808 1.000 0.500 CB 1.443 6 residues pruned to eliminate duplicates Z: 10 8.458 1.697 0.333 0.760 0.889 0.556 N 1.112 8 residues pruned to eliminate duplicates Z: 8 8.725 1.761 0.350 0.648 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 13 8.399 1.834 0.276 0.478 0.833 0.333 N 1.271 11 residues pruned to eliminate duplicates Z: 6 10.438 2.140 0.396 0.512 1.000 0.600 CB 1.545 6 residues pruned to eliminate duplicates Z: 9 6.857 2.167 0.465 0.222 0.750 0.500 CB 1.410 10 residues pruned to eliminate duplicates Z: 9 9.706 1.864 0.678 0.458 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 10 10.983 1.920 0.511 0.357 1.000 0.333 N 1.472 9 residues pruned to eliminate duplicates 345 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 8 D: 9 E: 7 F: 10 G: 7 H: 6 I: 7 J: 6 K: 7 L: 9 M: 7 N: 8 O: 9 P: 9 Q: 10 R: 17 S: 7 T: 9 U: 8 V: 9 W: 9 X: 6 Y: 12 Z: 10 Z: 9 Z: 7 Z: 11 Z: 18 Z: 11 Z: 9 Z: 8 Z: 12 Z: 12 Z: 11 Z: 14 CC for partial structure against native data = 9.67 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.503, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.580, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.660 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.685 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.693 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.695 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.697 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.71 - 4.50 - 3.92 - 3.56 - 3.30 - 3.10 - 2.95 - 2.82 - 2.70 - 2.60 0.597 0.665 0.696 0.702 0.672 0.640 0.615 0.597 0.565 0.530 0.750 0.821 0.848 0.864 0.844 0.818 0.799 0.786 0.763 0.717 N 6982 7053 7018 6941 7017 7111 6684 6949 7468 6455 Estimated mean FOM = 0.628 Pseudo-free CC = 64.98 % Best trace (cycle 2 with CC 13.29%) was saved as ./1vkd-2.6-parrot-noncs/1vkd-2.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.5 - Setup, data input and phasing 87.1 - FFTs and peak-searches 111.6 - Sphere of influence 4.4 - Rest of density modification 0.0 - Alpha-helix search 10209.1 - Tripeptide search 13393.4 - Chain tracing 0.0 - NCS analysis 331.8 - B-value refinement for trace 1.8 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 04:36:31 Total time: 24141.12 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 405.44 Used memory is bytes: 80004488