++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2014/4 + + Copyright (c) George M. Sheldrick 2001-14 + + Started at 16:06:50 on 07 Feb 2015 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: G.M. Sheldrick (2010), "Experimental phasing with SHELXC/D/E: combining chain tracing with density modification", Acta Cryst. D66, 479-485 (Open Access) if SHELXE proves useful. Command line parameters: shelxe-input.pda -a15 -q -s0.4058 -o -n -t4 -e1.0 -l5 -x Cell and symmetry from shelxe-input.pda Phases calculated using atoms from shelxe-input.pda Native data from shelxe-input.hkl Pruned PDB fragment output to shelxe-input.pdo Listing output to shelxe-input.lst Phases output to shelxe-input.phs Poly-Ala trace output to shelxe-input.pdb Summary of parameters to be employed: -a 15 global autotracing cycles -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 -e 1.000 high resolution limit for data extrapolation -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 -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 5 space for 5000000 reflections -L 6 minimum number of residues per chain (if more than 3 chains) -m 20 cycles of density modification -G 0.700 FOM threshold for initial tripeptides and chain extension -n unset do not apply NCS in autotracing -o omit residues from fragment to optimize CC -q alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.406 solvent fraction -t 4.00 time factor for peptide searches (increase if difficult) -u 500 MB allocatable memory for fragment optimization -U 0.00 abort if less than this % of fragment CA retained within 0.7A -v 0.000 density sharpening factor -w 0.200 weight for experimental phases after cycle 1 -x 2 read name.ent, generate phase and trace diagnostics -y 1.80 highest resolution in Ang. for starting phases from model -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 18452 Reflections read from file shelxe-input.hkl 18452 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by 0.000213h^2 -0.000167k^2 +0.000459l^2 +0.000000kl +0.001142hl +0.000000hk 194 Reflections with d > 1.900 and 86099 in range 1.900 > d > 1.000 added 1680 Atoms read from PDB format file shelxe-input.ent Fourier grid = 128 x 128 x 58 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.734 306 Atoms read from PDB format file shelxe-input.pda 0 NCS groups defined in .pda input file 11 Residue blocks eliminated out of 36, increasing CC from 5.96 to 8.41% 25 residues written to shelxe-input.pdo Overall CC between native Eobs and Ecalc (from fragment) = 9.23% Statistics for fragment phases: 0.008 /-0.040 0.312 / 0.541 MPE 89.5 / 93.6 wMPE 89.1 / 91.5 Starting from fragment phases truncated to 1.800A 0.008 /-0.040 0.312 / 0.541 MPE 89.5 / 93.6 wMPE 89.1 / 91.5 = 0.291 for fragment phases 0.012 /-0.040 0.284 / 0.517 MPE 89.2 / 93.6 wMPE 89.1 / 92.1 = 0.284, Contrast = 0.345, Connect. = 0.574 for dens.mod. cycle 1 0.012 /-0.049 0.297 / 0.516 MPE 89.2 / 94.4 wMPE 89.1 / 92.6 = 0.297, Contrast = 0.364, Connect. = 0.587 for dens.mod. cycle 2 0.010 /-0.057 0.299 / 0.478 MPE 89.3 / 95.1 wMPE 89.1 / 92.8 = 0.299, Contrast = 0.388, Connect. = 0.606 for dens.mod. cycle 3 0.010 /-0.029 0.300 / 0.453 MPE 89.3 / 92.6 wMPE 89.1 / 93.1 = 0.300, Contrast = 0.408, Connect. = 0.634 for dens.mod. cycle 4 0.009 /-0.037 0.300 / 0.438 MPE 89.4 / 93.4 wMPE 89.2 / 93.7 = 0.300, Contrast = 0.416, Connect. = 0.654 for dens.mod. cycle 5 0.007 /-0.026 0.300 / 0.427 MPE 89.5 / 92.4 wMPE 89.2 / 94.0 = 0.300, Contrast = 0.419, Connect. = 0.668 for dens.mod. cycle 6 0.007 /-0.037 0.300 / 0.419 MPE 89.6 / 93.4 wMPE 89.2 / 94.1 = 0.300, Contrast = 0.418, Connect. = 0.678 for dens.mod. cycle 7 0.007 /-0.040 0.300 / 0.411 MPE 89.5 / 93.6 wMPE 89.2 / 94.4 = 0.300, Contrast = 0.417, Connect. = 0.685 for dens.mod. cycle 8 0.006 /-0.051 0.300 / 0.403 MPE 89.7 / 94.6 wMPE 89.3 / 94.6 = 0.300, Contrast = 0.416, Connect. = 0.691 for dens.mod. cycle 9 0.005 /-0.057 0.300 / 0.395 MPE 89.8 / 95.1 wMPE 89.3 / 94.9 = 0.300, Contrast = 0.415, Connect. = 0.696 for dens.mod. cycle 10 0.007 /-0.054 0.300 / 0.389 MPE 89.5 / 94.9 wMPE 89.4 / 95.2 = 0.300, Contrast = 0.413, Connect. = 0.700 for dens.mod. cycle 11 0.006 /-0.060 0.300 / 0.383 MPE 89.7 / 95.4 wMPE 89.4 / 95.6 = 0.300, Contrast = 0.412, Connect. = 0.703 for dens.mod. cycle 12 0.007 /-0.071 0.300 / 0.379 MPE 89.6 / 96.4 wMPE 89.3 / 95.8 = 0.300, Contrast = 0.410, Connect. = 0.706 for dens.mod. cycle 13 0.008 /-0.068 0.300 / 0.376 MPE 89.5 / 96.1 wMPE 89.2 / 96.0 = 0.300, Contrast = 0.409, Connect. = 0.709 for dens.mod. cycle 14 0.009 /-0.071 0.300 / 0.373 MPE 89.4 / 96.4 wMPE 89.2 / 96.2 = 0.300, Contrast = 0.409, Connect. = 0.710 for dens.mod. cycle 15 0.009 /-0.076 0.300 / 0.372 MPE 89.4 / 96.9 wMPE 89.1 / 96.3 = 0.300, Contrast = 0.408, Connect. = 0.712 for dens.mod. cycle 16 0.010 /-0.074 0.300 / 0.370 MPE 89.3 / 96.6 wMPE 89.1 / 96.4 = 0.300, Contrast = 0.408, Connect. = 0.713 for dens.mod. cycle 17 0.011 /-0.062 0.300 / 0.368 MPE 89.2 / 95.6 wMPE 89.0 / 96.3 = 0.300, Contrast = 0.408, Connect. = 0.715 for dens.mod. cycle 18 0.012 /-0.060 0.300 / 0.367 MPE 89.2 / 95.4 wMPE 89.0 / 96.4 = 0.300, Contrast = 0.408, Connect. = 0.716 for dens.mod. cycle 19 0.012 /-0.062 0.300 / 0.366 MPE 89.2 / 95.6 wMPE 89.0 / 96.3 = 0.300, Contrast = 0.408, Connect. = 0.717 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.474 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1622 peaks > 0.5 sigma used to seed fragment search 8 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 10 4.923 1.306 0.248 0.699 0.889 0.667 CB 0.945 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 97.561 4.976 2.209 B: 6 2.980 1.319 -0.253 0.899 1.000 1.000 CB 0.967 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 96.000 3.034 2.162 134 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 9 7.394 1.983 0.399 0.444 0.875 0.500 CB 1.141 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.412 D: 6 4.665 1.612 0.633 0.574 0.800 0.600 CB 0.922 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.220 E: 6 2.300 1.205 1.039 0.295 1.000 0.400 CA 0.526 0.00 0.00 0.00 0.00 0.00 4.00 4.00 4.00 4.00 84.000 3.034 1.916 F: 6 2.855 0.985 0.950 0.489 1.000 0.600 CA 0.673 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.475 G: 6 2.931 1.476 0.354 0.388 1.000 0.600 CB 0.738 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.397 H: 8 3.901 1.445 -0.068 0.485 1.000 0.571 N 1.112 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.03 0.00 96.970 4.005 2.288 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.62 0.62 98.137 19.539 2.306 1.0% of CA within 1.0A, 0.0% within 0.5A and 18.0% incorrect CA 39 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 9 D: 6 E: 8 40.0% starting CA preserved within 1.0A, 40.0% / 0.7A and 36.0% / 0.5A CC for partial structure against native data = 3.35 % Phases from trace: 0.016 / 0.049 0.309 / 0.566 MPE 88.8 / 85.6 wMPE 88.9 / 88.5 Combined phases: 0.010 /-0.024 0.414 / 0.595 MPE 89.2 / 92.1 wMPE 89.0 / 92.5 ------------------------------------------------------------------------------ Global autotracing cycle 2 0.010 /-0.024 0.414 / 0.595 MPE 89.2 / 92.1 wMPE 89.0 / 92.5 = 0.414 for fragment phases 0.012 /-0.010 0.300 / 0.376 MPE 89.1 / 90.9 wMPE 89.0 / 93.0 = 0.300, Contrast = 0.330, Connect. = 0.610 for dens.mod. cycle 1 0.011 /-0.026 0.300 / 0.390 MPE 89.2 / 92.4 wMPE 89.1 / 93.1 = 0.300, Contrast = 0.403, Connect. = 0.663 for dens.mod. cycle 2 0.010 /-0.029 0.300 / 0.391 MPE 89.2 / 92.6 wMPE 89.1 / 92.8 = 0.300, Contrast = 0.419, Connect. = 0.686 for dens.mod. cycle 3 0.011 /-0.024 0.300 / 0.389 MPE 89.2 / 92.1 wMPE 89.1 / 93.4 = 0.300, Contrast = 0.421, Connect. = 0.695 for dens.mod. cycle 4 0.011 /-0.018 0.300 / 0.384 MPE 89.2 / 91.6 wMPE 89.1 / 93.1 = 0.300, Contrast = 0.422, Connect. = 0.701 for dens.mod. cycle 5 0.014 /-0.026 0.300 / 0.381 MPE 89.0 / 92.4 wMPE 89.2 / 93.5 = 0.300, Contrast = 0.423, Connect. = 0.706 for dens.mod. cycle 6 0.015 /-0.026 0.300 / 0.378 MPE 89.0 / 92.4 wMPE 89.1 / 93.2 = 0.300, Contrast = 0.424, Connect. = 0.710 for dens.mod. cycle 7 0.015 /-0.024 0.300 / 0.375 MPE 89.0 / 92.1 wMPE 89.1 / 93.3 = 0.300, Contrast = 0.425, Connect. = 0.712 for dens.mod. cycle 8 0.016 /-0.018 0.300 / 0.371 MPE 88.9 / 91.6 wMPE 89.1 / 93.1 = 0.300, Contrast = 0.425, Connect. = 0.714 for dens.mod. cycle 9 0.016 /-0.010 0.300 / 0.369 MPE 88.9 / 90.9 wMPE 89.1 / 93.0 = 0.300, Contrast = 0.426, Connect. = 0.716 for dens.mod. cycle 10 0.016 /-0.018 0.300 / 0.367 MPE 88.9 / 91.6 wMPE 89.0 / 92.9 = 0.300, Contrast = 0.425, Connect. = 0.718 for dens.mod. cycle 11 0.017 /-0.010 0.300 / 0.366 MPE 88.9 / 90.9 wMPE 89.0 / 92.9 = 0.300, Contrast = 0.425, Connect. = 0.719 for dens.mod. cycle 12 0.016 /-0.012 0.300 / 0.365 MPE 88.9 / 91.1 wMPE 89.0 / 92.7 = 0.300, Contrast = 0.425, Connect. = 0.721 for dens.mod. cycle 13 0.012 /-0.007 0.300 / 0.364 MPE 89.1 / 90.6 wMPE 89.0 / 92.8 = 0.300, Contrast = 0.424, Connect. = 0.722 for dens.mod. cycle 14 0.013 / 0.001 0.300 / 0.364 MPE 89.1 / 89.9 wMPE 89.0 / 92.7 = 0.300, Contrast = 0.424, Connect. = 0.722 for dens.mod. cycle 15 0.012 /-0.012 0.300 / 0.363 MPE 89.1 / 91.1 wMPE 88.9 / 92.8 = 0.300, Contrast = 0.423, Connect. = 0.723 for dens.mod. cycle 16 0.013 /-0.010 0.300 / 0.363 MPE 89.0 / 90.9 wMPE 88.9 / 92.8 = 0.300, Contrast = 0.423, Connect. = 0.724 for dens.mod. cycle 17 0.014 /-0.011 0.300 / 0.363 MPE 89.0 / 91.0 wMPE 88.9 / 92.9 = 0.300, Contrast = 0.422, Connect. = 0.724 for dens.mod. cycle 18 0.014 /-0.010 0.300 / 0.362 MPE 88.9 / 90.9 wMPE 88.9 / 93.1 = 0.300, Contrast = 0.422, Connect. = 0.724 for dens.mod. cycle 19 0.015 /-0.007 0.300 / 0.361 MPE 88.9 / 90.6 wMPE 88.9 / 93.2 = 0.300, Contrast = 0.421, Connect. = 0.724 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.155 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1616 peaks > 0.5 sigma used to seed fragment search 13 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 7.089 1.650 0.114 0.855 1.000 0.875 CB 1.006 0.00 0.00 0.00 2.70 0.00 0.00 0.00 0.00 0.00 97.297 4.490 2.187 B: 6 3.832 1.525 -0.181 0.900 1.000 1.000 CB 0.980 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.333 118 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 13 6.425 1.768 0.540 0.224 0.833 0.167 CB 1.129 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 6.432 2.357 D: 6 2.499 1.463 0.385 0.560 1.000 0.400 CB 0.520 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.500 E: 6 2.883 1.561 -0.109 0.539 1.000 0.600 CA 0.892 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 96.000 3.034 2.141 7 1.266 1.097 0.295 0.307 0.833 0.833 CB 0.540 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.00 96.552 3.519 2.129 6 1.501 1.306 0.016 0.353 0.800 0.400 O 0.742 ? 0.00 0.00 0.00 0.00 0.00 4.00 0.00 4.00 4.00 88.000 3.034 1.765 6 1.419 1.221 -0.245 0.439 0.800 0.400 N 0.917 ? 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 0.00 96.000 3.034 2.128 F: 6 3.328 1.209 0.751 0.585 1.000 1.000 CB 0.648 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.287 6 1.205 1.225 0.063 0.276 0.800 0.400 CB 0.667 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 4.00 92.000 3.034 1.929 G: 7 2.786 1.369 0.152 0.381 0.833 0.500 CA 0.983 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.00 3.45 93.103 3.519 2.239 H: 6 3.646 1.228 0.781 0.301 1.000 0.200 CA 0.931 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.139 7 1.810 1.123 0.202 0.426 0.833 0.667 N 0.709 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.493 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.61 0.00 0.61 0.00 0.00 1.21 97.576 20.024 2.242 1.5% of CA within 1.0A, 0.5% within 0.5A and 17.0% incorrect CA 40 residues left after pruning, divided into chains as follows: A: 9 B: 13 C: 6 D: 6 E: 6 44.0% starting CA preserved within 1.0A, 44.0% / 0.7A and 44.0% / 0.5A CC for partial structure against native data = 6.89 % Phases from trace: 0.007 /-0.004 0.384 / 0.626 MPE 89.5 / 90.4 wMPE 88.9 / 89.3 Combined phases: 0.013 /-0.001 0.477 / 0.627 MPE 89.1 / 90.1 wMPE 88.9 / 91.0 ------------------------------------------------------------------------------ Global autotracing cycle 3 0.013 /-0.001 0.477 / 0.627 MPE 89.1 / 90.1 wMPE 88.9 / 91.0 = 0.477 for fragment phases 0.011 /-0.010 0.300 / 0.349 MPE 89.2 / 90.9 wMPE 89.0 / 92.0 = 0.300, Contrast = 0.371, Connect. = 0.617 for dens.mod. cycle 1 0.009 /-0.024 0.300 / 0.372 MPE 89.4 / 92.1 wMPE 89.2 / 94.7 = 0.300, Contrast = 0.435, Connect. = 0.661 for dens.mod. cycle 2 0.006 /-0.043 0.300 / 0.384 MPE 89.5 / 93.9 wMPE 89.2 / 94.5 = 0.300, Contrast = 0.451, Connect. = 0.684 for dens.mod. cycle 3 0.007 /-0.018 0.300 / 0.386 MPE 89.5 / 91.6 wMPE 89.2 / 92.5 = 0.300, Contrast = 0.450, Connect. = 0.692 for dens.mod. cycle 4 0.006 /-0.032 0.300 / 0.384 MPE 89.6 / 92.9 wMPE 89.2 / 92.9 = 0.300, Contrast = 0.449, Connect. = 0.700 for dens.mod. cycle 5 0.008 /-0.026 0.300 / 0.378 MPE 89.4 / 92.4 wMPE 89.2 / 92.6 = 0.300, Contrast = 0.447, Connect. = 0.705 for dens.mod. cycle 6 0.010 /-0.018 0.300 / 0.374 MPE 89.3 / 91.6 wMPE 89.2 / 92.9 = 0.300, Contrast = 0.445, Connect. = 0.708 for dens.mod. cycle 7 0.010 /-0.021 0.300 / 0.371 MPE 89.3 / 91.9 wMPE 89.1 / 92.6 = 0.300, Contrast = 0.443, Connect. = 0.712 for dens.mod. cycle 8 0.010 /-0.026 0.300 / 0.368 MPE 89.3 / 92.4 wMPE 89.1 / 92.5 = 0.300, Contrast = 0.442, Connect. = 0.714 for dens.mod. cycle 9 0.011 /-0.031 0.300 / 0.366 MPE 89.2 / 92.8 wMPE 89.1 / 92.4 = 0.300, Contrast = 0.441, Connect. = 0.716 for dens.mod. cycle 10 0.011 /-0.035 0.300 / 0.363 MPE 89.2 / 93.1 wMPE 89.1 / 92.3 = 0.300, Contrast = 0.440, Connect. = 0.717 for dens.mod. cycle 11 0.011 /-0.032 0.300 / 0.360 MPE 89.2 / 92.9 wMPE 89.1 / 92.0 = 0.300, Contrast = 0.439, Connect. = 0.719 for dens.mod. cycle 12 0.012 /-0.024 0.300 / 0.359 MPE 89.1 / 92.1 wMPE 89.1 / 92.0 = 0.300, Contrast = 0.438, Connect. = 0.720 for dens.mod. cycle 13 0.012 /-0.012 0.300 / 0.356 MPE 89.1 / 91.1 wMPE 89.0 / 91.7 = 0.300, Contrast = 0.437, Connect. = 0.721 for dens.mod. cycle 14 0.013 /-0.004 0.300 / 0.356 MPE 89.0 / 90.4 wMPE 89.0 / 91.7 = 0.300, Contrast = 0.436, Connect. = 0.721 for dens.mod. cycle 15 0.013 /-0.012 0.300 / 0.354 MPE 89.0 / 91.1 wMPE 89.0 / 91.6 = 0.300, Contrast = 0.436, Connect. = 0.723 for dens.mod. cycle 16 0.014 / 0.004 0.300 / 0.353 MPE 89.0 / 89.6 wMPE 89.0 / 91.7 = 0.300, Contrast = 0.435, Connect. = 0.723 for dens.mod. cycle 17 0.013 /-0.004 0.300 / 0.353 MPE 89.0 / 90.4 wMPE 89.0 / 91.6 = 0.300, Contrast = 0.434, Connect. = 0.724 for dens.mod. cycle 18 0.013 /-0.007 0.300 / 0.352 MPE 89.0 / 90.6 wMPE 89.0 / 91.5 = 0.300, Contrast = 0.434, Connect. = 0.724 for dens.mod. cycle 19 0.013 /-0.015 0.300 / 0.351 MPE 89.1 / 91.4 wMPE 89.0 / 91.7 = 0.300, Contrast = 0.433, Connect. = 0.724 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.363 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1580 peaks > 0.5 sigma used to seed fragment search 9 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) 6 0.704 1.537 -0.827 0.892 1.000 1.000 CA 0.850 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.156 A: 8 4.416 1.527 0.035 0.902 1.000 0.857 CB 0.753 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.03 0.00 96.970 4.005 2.009 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 12 9.777 1.803 0.681 0.392 0.818 0.364 N 1.333 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 5.947 2.340 C: 7 5.983 1.681 0.166 0.413 1.000 0.667 CB 1.366 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.493 D: 6 4.019 1.234 0.776 0.557 0.800 0.400 CA 0.970 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.473 E: 7 3.172 1.699 0.065 0.227 0.833 0.500 CB 1.180 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.500 6 1.462 1.204 -0.015 0.315 0.800 0.600 CA 0.845 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.500 F: 6 2.180 1.267 -0.054 0.687 1.000 0.400 CA 0.685 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 96.000 3.034 2.049 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.00 99.286 16.990 2.327 1.0% of CA within 1.0A, 0.0% within 0.5A and 15.5% incorrect CA 34 residues left after pruning, divided into chains as follows: A: 8 B: 12 C: 7 D: 7 44.0% starting CA preserved within 1.0A, 28.0% / 0.7A and 24.0% / 0.5A CC for partial structure against native data = 5.67 % Phases from trace: 0.016 / 0.004 0.357 / 0.588 MPE 88.8 / 89.6 wMPE 88.7 / 88.7 Combined phases: 0.016 /-0.021 0.460 / 0.605 MPE 88.8 / 91.9 wMPE 88.8 / 90.2 ------------------------------------------------------------------------------ Global autotracing cycle 4 0.016 /-0.021 0.460 / 0.605 MPE 88.8 / 91.9 wMPE 88.8 / 90.2 = 0.460 for fragment phases 0.017 /-0.018 0.300 / 0.353 MPE 88.7 / 91.6 wMPE 88.9 / 90.2 = 0.300, Contrast = 0.370, Connect. = 0.613 for dens.mod. cycle 1 0.016 /-0.007 0.300 / 0.368 MPE 88.8 / 90.6 wMPE 88.9 / 89.6 = 0.300, Contrast = 0.441, Connect. = 0.665 for dens.mod. cycle 2 0.015 / 0.007 0.300 / 0.376 MPE 88.9 / 89.4 wMPE 88.9 / 90.4 = 0.300, Contrast = 0.456, Connect. = 0.688 for dens.mod. cycle 3 0.013 /-0.021 0.300 / 0.377 MPE 89.0 / 91.9 wMPE 88.9 / 90.8 = 0.300, Contrast = 0.454, Connect. = 0.697 for dens.mod. cycle 4 0.012 /-0.049 0.300 / 0.376 MPE 89.1 / 94.4 wMPE 88.9 / 91.4 = 0.300, Contrast = 0.451, Connect. = 0.703 for dens.mod. cycle 5 0.013 /-0.035 0.300 / 0.374 MPE 89.1 / 93.1 wMPE 88.9 / 92.0 = 0.300, Contrast = 0.448, Connect. = 0.707 for dens.mod. cycle 6 0.014 /-0.040 0.300 / 0.371 MPE 89.0 / 93.6 wMPE 88.9 / 92.6 = 0.300, Contrast = 0.445, Connect. = 0.711 for dens.mod. cycle 7 0.014 /-0.064 0.300 / 0.368 MPE 89.0 / 95.8 wMPE 88.8 / 93.0 = 0.300, Contrast = 0.443, Connect. = 0.714 for dens.mod. cycle 8 0.014 /-0.074 0.300 / 0.363 MPE 89.0 / 96.6 wMPE 88.8 / 93.6 = 0.300, Contrast = 0.442, Connect. = 0.716 for dens.mod. cycle 9 0.015 /-0.062 0.300 / 0.360 MPE 89.0 / 95.6 wMPE 88.8 / 93.9 = 0.300, Contrast = 0.440, Connect. = 0.718 for dens.mod. cycle 10 0.014 /-0.071 0.300 / 0.357 MPE 89.0 / 96.4 wMPE 88.8 / 94.5 = 0.300, Contrast = 0.439, Connect. = 0.720 for dens.mod. cycle 11 0.014 /-0.068 0.300 / 0.355 MPE 89.0 / 96.1 wMPE 88.8 / 94.7 = 0.300, Contrast = 0.438, Connect. = 0.721 for dens.mod. cycle 12 0.014 /-0.071 0.300 / 0.353 MPE 89.0 / 96.4 wMPE 88.8 / 95.1 = 0.300, Contrast = 0.437, Connect. = 0.721 for dens.mod. cycle 13 0.014 /-0.057 0.300 / 0.352 MPE 89.0 / 95.1 wMPE 88.8 / 95.2 = 0.300, Contrast = 0.436, Connect. = 0.722 for dens.mod. cycle 14 0.015 /-0.054 0.300 / 0.351 MPE 89.0 / 94.9 wMPE 88.8 / 95.4 = 0.300, Contrast = 0.435, Connect. = 0.723 for dens.mod. cycle 15 0.015 /-0.051 0.300 / 0.351 MPE 88.9 / 94.6 wMPE 88.8 / 95.3 = 0.300, Contrast = 0.435, Connect. = 0.723 for dens.mod. cycle 16 0.016 /-0.049 0.300 / 0.350 MPE 88.9 / 94.4 wMPE 88.8 / 95.3 = 0.300, Contrast = 0.434, Connect. = 0.724 for dens.mod. cycle 17 0.016 /-0.051 0.300 / 0.350 MPE 88.9 / 94.6 wMPE 88.8 / 95.1 = 0.300, Contrast = 0.434, Connect. = 0.724 for dens.mod. cycle 18 0.016 /-0.049 0.300 / 0.350 MPE 88.9 / 94.4 wMPE 88.7 / 94.9 = 0.300, Contrast = 0.434, Connect. = 0.724 for dens.mod. cycle 19 0.016 /-0.049 0.300 / 0.350 MPE 88.9 / 94.4 wMPE 88.7 / 95.0 = 0.300, Contrast = 0.433, Connect. = 0.724 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.365 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1548 peaks > 0.5 sigma used to seed fragment search 7 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 6.532 1.773 -0.176 0.852 0.875 0.750 N 1.336 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.70 2.70 94.595 4.490 1.837 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 9 7.536 2.037 0.307 0.416 1.000 0.625 N 1.093 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.282 C: 8 5.276 1.854 0.441 0.314 0.714 0.714 CB 1.284 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.500 D: 9 7.080 1.790 0.143 0.331 1.000 0.625 CB 1.472 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.445 E: 6 3.463 1.283 0.370 0.616 1.000 0.400 CB 0.789 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96.000 3.034 2.095 8 1.274 1.039 0.523 0.304 0.714 0.571 CB 0.530 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.413 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.59 98.225 20.510 2.235 1.0% of CA within 1.0A, 0.0% within 0.5A and 17.5% incorrect CA 41 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 8 D: 9 E: 6 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 32.0% / 0.5A CC for partial structure against native data = 5.30 % Phases from trace: 0.022 / 0.007 0.348 / 0.582 MPE 88.5 / 89.4 wMPE 88.0 / 87.8 Combined phases: 0.018 /-0.026 0.460 / 0.606 MPE 88.7 / 92.4 wMPE 88.6 / 91.1 ------------------------------------------------------------------------------ Global autotracing cycle 5 0.018 /-0.026 0.460 / 0.606 MPE 88.7 / 92.4 wMPE 88.6 / 91.1 = 0.460 for fragment phases 0.014 /-0.007 0.300 / 0.342 MPE 89.0 / 90.6 wMPE 88.6 / 90.5 = 0.300, Contrast = 0.362, Connect. = 0.629 for dens.mod. cycle 1 0.011 /-0.026 0.300 / 0.365 MPE 89.2 / 92.4 wMPE 88.6 / 89.5 = 0.300, Contrast = 0.426, Connect. = 0.664 for dens.mod. cycle 2 0.014 /-0.010 0.300 / 0.375 MPE 89.0 / 90.9 wMPE 88.6 / 89.4 = 0.300, Contrast = 0.444, Connect. = 0.690 for dens.mod. cycle 3 0.014 /-0.012 0.300 / 0.375 MPE 89.0 / 91.1 wMPE 88.6 / 89.2 = 0.300, Contrast = 0.445, Connect. = 0.700 for dens.mod. cycle 4 0.014 /-0.021 0.300 / 0.374 MPE 89.0 / 91.9 wMPE 88.6 / 89.4 = 0.300, Contrast = 0.445, Connect. = 0.707 for dens.mod. cycle 5 0.015 /-0.024 0.300 / 0.372 MPE 89.0 / 92.1 wMPE 88.6 / 89.7 = 0.300, Contrast = 0.445, Connect. = 0.712 for dens.mod. cycle 6 0.016 / 0.004 0.300 / 0.369 MPE 88.9 / 89.6 wMPE 88.6 / 90.0 = 0.300, Contrast = 0.444, Connect. = 0.716 for dens.mod. cycle 7 0.017 / 0.001 0.300 / 0.366 MPE 88.8 / 89.9 wMPE 88.6 / 90.4 = 0.300, Contrast = 0.443, Connect. = 0.719 for dens.mod. cycle 8 0.017 /-0.006 0.300 / 0.364 MPE 88.8 / 90.5 wMPE 88.6 / 90.8 = 0.300, Contrast = 0.442, Connect. = 0.721 for dens.mod. cycle 9 0.017 /-0.024 0.300 / 0.361 MPE 88.8 / 92.1 wMPE 88.6 / 91.3 = 0.300, Contrast = 0.442, Connect. = 0.722 for dens.mod. cycle 10 0.018 /-0.015 0.300 / 0.360 MPE 88.7 / 91.4 wMPE 88.6 / 91.7 = 0.300, Contrast = 0.441, Connect. = 0.723 for dens.mod. cycle 11 0.018 /-0.022 0.300 / 0.360 MPE 88.6 / 92.0 wMPE 88.6 / 92.1 = 0.300, Contrast = 0.440, Connect. = 0.724 for dens.mod. cycle 12 0.018 /-0.029 0.300 / 0.358 MPE 88.7 / 92.6 wMPE 88.6 / 92.4 = 0.300, Contrast = 0.440, Connect. = 0.725 for dens.mod. cycle 13 0.019 /-0.015 0.300 / 0.358 MPE 88.6 / 91.4 wMPE 88.6 / 92.5 = 0.300, Contrast = 0.439, Connect. = 0.725 for dens.mod. cycle 14 0.019 /-0.028 0.300 / 0.357 MPE 88.6 / 92.5 wMPE 88.6 / 92.8 = 0.300, Contrast = 0.439, Connect. = 0.726 for dens.mod. cycle 15 0.019 /-0.024 0.300 / 0.356 MPE 88.5 / 92.1 wMPE 88.5 / 92.8 = 0.300, Contrast = 0.439, Connect. = 0.726 for dens.mod. cycle 16 0.019 /-0.026 0.300 / 0.355 MPE 88.5 / 92.4 wMPE 88.5 / 93.0 = 0.300, Contrast = 0.438, Connect. = 0.727 for dens.mod. cycle 17 0.020 /-0.026 0.300 / 0.355 MPE 88.5 / 92.4 wMPE 88.5 / 93.0 = 0.300, Contrast = 0.438, Connect. = 0.727 for dens.mod. cycle 18 0.020 /-0.024 0.300 / 0.354 MPE 88.5 / 92.1 wMPE 88.5 / 93.0 = 0.300, Contrast = 0.438, Connect. = 0.728 for dens.mod. cycle 19 0.021 /-0.018 0.300 / 0.353 MPE 88.4 / 91.6 wMPE 88.5 / 93.0 = 0.300, Contrast = 0.438, Connect. = 0.728 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.368 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1563 peaks > 0.5 sigma used to seed fragment search 17 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 10 9.570 1.796 0.259 0.710 0.889 0.778 N 1.311 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 2.44 95.122 4.976 1.946 6 1.304 1.233 -0.273 0.859 0.800 0.800 CB 0.598 ? 0.00 0.00 0.00 4.00 0.00 4.00 0.00 0.00 0.00 92.000 3.034 2.103 143 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) B: 10 8.684 1.960 0.269 0.434 0.889 0.444 N 1.403 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.275 C: 7 9.176 2.115 0.314 0.393 0.833 0.833 CA 1.811 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.500 D: 6 4.736 1.812 -0.162 0.602 1.000 0.400 CB 1.266 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96.000 3.034 2.092 E: 10 7.299 1.758 0.354 0.273 0.889 0.444 N 1.488 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.474 F: 11 3.608 1.502 0.253 0.369 0.600 0.400 CA 1.162 0.00 0.00 0.00 0.00 0.00 0.00 2.22 0.00 2.22 95.556 5.461 2.281 11 residues pruned to eliminate duplicates G: 8 2.007 1.394 0.027 0.181 0.857 0.714 CB 0.908 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.341 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.48 0.48 98.571 25.485 2.269 0.5% of CA within 1.0A, 0.0% within 0.5A and 22.3% incorrect CA 51 residues left after pruning, divided into chains as follows: A: 10 B: 10 C: 7 D: 6 E: 10 F: 8 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 32.0% / 0.5A CC for partial structure against native data = 10.85 % Phases from trace: 0.013 /-0.057 0.440 / 0.659 MPE 89.0 / 95.1 wMPE 89.0 / 92.7 Combined phases: 0.016 /-0.035 0.540 / 0.646 MPE 88.8 / 93.1 wMPE 88.7 / 94.2 ------------------------------------------------------------------------------ Global autotracing cycle 6 0.016 /-0.035 0.540 / 0.646 MPE 88.8 / 93.1 wMPE 88.7 / 94.2 = 0.540 for fragment phases 0.016 /-0.040 0.300 / 0.325 MPE 88.8 / 93.6 wMPE 88.7 / 94.3 = 0.300, Contrast = 0.377, Connect. = 0.629 for dens.mod. cycle 1 0.017 /-0.012 0.300 / 0.354 MPE 88.7 / 91.1 wMPE 88.6 / 92.6 = 0.300, Contrast = 0.437, Connect. = 0.668 for dens.mod. cycle 2 0.016 /-0.001 0.300 / 0.366 MPE 88.7 / 90.1 wMPE 88.6 / 91.5 = 0.300, Contrast = 0.456, Connect. = 0.693 for dens.mod. cycle 3 0.015 / 0.015 0.300 / 0.370 MPE 88.8 / 88.6 wMPE 88.6 / 91.0 = 0.300, Contrast = 0.453, Connect. = 0.700 for dens.mod. cycle 4 0.014 / 0.015 0.300 / 0.369 MPE 88.9 / 88.6 wMPE 88.6 / 90.7 = 0.300, Contrast = 0.450, Connect. = 0.705 for dens.mod. cycle 5 0.013 /-0.001 0.300 / 0.368 MPE 89.0 / 90.1 wMPE 88.6 / 91.0 = 0.300, Contrast = 0.448, Connect. = 0.709 for dens.mod. cycle 6 0.013 / 0.003 0.300 / 0.363 MPE 89.0 / 89.8 wMPE 88.6 / 90.8 = 0.300, Contrast = 0.446, Connect. = 0.713 for dens.mod. cycle 7 0.013 /-0.011 0.300 / 0.362 MPE 89.0 / 91.0 wMPE 88.6 / 91.6 = 0.300, Contrast = 0.444, Connect. = 0.716 for dens.mod. cycle 8 0.014 /-0.010 0.300 / 0.358 MPE 88.9 / 90.9 wMPE 88.6 / 91.1 = 0.300, Contrast = 0.443, Connect. = 0.718 for dens.mod. cycle 9 0.014 /-0.035 0.300 / 0.357 MPE 89.0 / 93.1 wMPE 88.6 / 91.9 = 0.300, Contrast = 0.442, Connect. = 0.721 for dens.mod. cycle 10 0.015 /-0.015 0.300 / 0.355 MPE 88.9 / 91.4 wMPE 88.6 / 91.3 = 0.300, Contrast = 0.441, Connect. = 0.722 for dens.mod. cycle 11 0.015 /-0.026 0.300 / 0.355 MPE 88.9 / 92.4 wMPE 88.6 / 92.1 = 0.300, Contrast = 0.440, Connect. = 0.724 for dens.mod. cycle 12 0.016 /-0.010 0.300 / 0.355 MPE 88.8 / 90.9 wMPE 88.6 / 91.5 = 0.300, Contrast = 0.439, Connect. = 0.725 for dens.mod. cycle 13 0.016 /-0.032 0.300 / 0.354 MPE 88.9 / 92.9 wMPE 88.6 / 92.2 = 0.300, Contrast = 0.439, Connect. = 0.726 for dens.mod. cycle 14 0.016 /-0.021 0.300 / 0.354 MPE 88.8 / 91.9 wMPE 88.6 / 91.7 = 0.300, Contrast = 0.438, Connect. = 0.727 for dens.mod. cycle 15 0.016 /-0.024 0.300 / 0.354 MPE 88.8 / 92.1 wMPE 88.6 / 92.2 = 0.300, Contrast = 0.438, Connect. = 0.728 for dens.mod. cycle 16 0.016 /-0.007 0.300 / 0.353 MPE 88.8 / 90.6 wMPE 88.6 / 91.8 = 0.300, Contrast = 0.438, Connect. = 0.728 for dens.mod. cycle 17 0.015 /-0.018 0.300 / 0.353 MPE 88.8 / 91.6 wMPE 88.6 / 92.2 = 0.300, Contrast = 0.438, Connect. = 0.729 for dens.mod. cycle 18 0.015 /-0.015 0.300 / 0.352 MPE 88.9 / 91.4 wMPE 88.6 / 91.7 = 0.300, Contrast = 0.437, Connect. = 0.729 for dens.mod. cycle 19 0.014 /-0.021 0.300 / 0.352 MPE 88.9 / 91.9 wMPE 88.7 / 92.1 = 0.300, Contrast = 0.437, Connect. = 0.729 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.369 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1571 peaks > 0.5 sigma used to seed fragment search 19 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 16.093 1.930 0.938 0.781 1.000 0.875 CB 1.187 0.00 0.00 0.00 0.00 2.70 0.00 10.81 5.41 5.41 75.676 4.490 1.784 B: 7 4.209 1.266 0.235 0.837 1.000 0.833 CB 0.822 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.203 C: 6 3.088 1.027 0.054 0.899 1.000 1.000 N 0.912 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.478 113 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) D: 8 7.496 2.162 -0.071 0.555 1.000 0.714 CB 1.338 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.243 E: 8 6.213 1.966 -0.042 0.444 0.857 0.571 CA 1.540 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.483 F: 7 6.458 1.968 0.194 0.310 0.833 0.667 CB 1.664 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.434 G: 9 5.334 1.403 1.343 0.185 0.875 0.500 CB 0.958 0.00 0.00 0.00 0.00 0.00 5.41 0.00 0.00 2.70 91.892 4.490 2.188 H: 6 2.609 1.074 0.667 0.311 1.000 0.400 CA 0.804 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.314 6 1.237 1.137 0.004 0.395 1.000 0.800 CB 0.541 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 0.00 92.000 3.034 2.038 I: 6 2.782 1.483 0.460 0.375 0.800 0.400 CB 0.821 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.251 Using tripeptides from previous cycle as seeds J: 8 3.543 1.654 0.418 0.206 0.714 0.571 CB 1.131 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.341 8 residues pruned to eliminate duplicates Global chain diagnostics: 0.00 0.00 0.00 0.00 0.51 1.01 2.02 1.01 1.52 93.939 24.029 2.209 1.9% of CA within 1.0A, 0.5% within 0.5A and 20.9% incorrect CA 48 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 8 E: 7 F: 9 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 36.0% / 0.5A CC for partial structure against native data = 6.87 % Phases from trace: 0.011 /-0.024 0.379 / 0.638 MPE 89.1 / 92.1 wMPE 88.8 / 92.2 Combined phases: 0.010 /-0.057 0.489 / 0.648 MPE 89.3 / 95.1 wMPE 88.7 / 92.8 ------------------------------------------------------------------------------ Global autotracing cycle 7 0.010 /-0.057 0.489 / 0.648 MPE 89.3 / 95.1 wMPE 88.7 / 92.8 = 0.489 for fragment phases 0.011 /-0.037 0.300 / 0.346 MPE 89.2 / 93.4 wMPE 88.6 / 91.2 = 0.300, Contrast = 0.367, Connect. = 0.636 for dens.mod. cycle 1 0.012 /-0.035 0.300 / 0.366 MPE 89.2 / 93.1 wMPE 88.6 / 89.5 = 0.300, Contrast = 0.425, Connect. = 0.666 for dens.mod. cycle 2 0.014 /-0.015 0.300 / 0.374 MPE 89.0 / 91.4 wMPE 88.5 / 88.6 = 0.300, Contrast = 0.446, Connect. = 0.690 for dens.mod. cycle 3 0.012 /-0.029 0.300 / 0.374 MPE 89.1 / 92.6 wMPE 88.5 / 88.8 = 0.300, Contrast = 0.447, Connect. = 0.700 for dens.mod. cycle 4 0.013 /-0.015 0.300 / 0.372 MPE 89.0 / 91.4 wMPE 88.6 / 88.9 = 0.300, Contrast = 0.448, Connect. = 0.707 for dens.mod. cycle 5 0.013 /-0.012 0.300 / 0.368 MPE 89.0 / 91.1 wMPE 88.6 / 89.2 = 0.300, Contrast = 0.447, Connect. = 0.712 for dens.mod. cycle 6 0.013 /-0.004 0.300 / 0.365 MPE 89.0 / 90.4 wMPE 88.7 / 89.9 = 0.300, Contrast = 0.447, Connect. = 0.715 for dens.mod. cycle 7 0.013 / 0.004 0.300 / 0.363 MPE 89.0 / 89.6 wMPE 88.7 / 89.9 = 0.300, Contrast = 0.447, Connect. = 0.719 for dens.mod. cycle 8 0.012 /-0.015 0.300 / 0.361 MPE 89.0 / 91.4 wMPE 88.7 / 90.7 = 0.300, Contrast = 0.446, Connect. = 0.721 for dens.mod. cycle 9 0.013 / 0.004 0.300 / 0.359 MPE 89.0 / 89.6 wMPE 88.8 / 90.5 = 0.300, Contrast = 0.446, Connect. = 0.723 for dens.mod. cycle 10 0.011 /-0.018 0.300 / 0.357 MPE 89.1 / 91.6 wMPE 88.8 / 91.2 = 0.300, Contrast = 0.445, Connect. = 0.725 for dens.mod. cycle 11 0.011 /-0.007 0.300 / 0.356 MPE 89.2 / 90.6 wMPE 88.8 / 90.9 = 0.300, Contrast = 0.445, Connect. = 0.726 for dens.mod. cycle 12 0.010 /-0.015 0.300 / 0.354 MPE 89.2 / 91.4 wMPE 88.9 / 91.5 = 0.300, Contrast = 0.445, Connect. = 0.727 for dens.mod. cycle 13 0.009 /-0.018 0.300 / 0.354 MPE 89.3 / 91.6 wMPE 88.9 / 91.2 = 0.300, Contrast = 0.445, Connect. = 0.727 for dens.mod. cycle 14 0.009 /-0.022 0.300 / 0.354 MPE 89.3 / 92.0 wMPE 89.0 / 91.8 = 0.300, Contrast = 0.444, Connect. = 0.728 for dens.mod. cycle 15 0.010 /-0.004 0.300 / 0.353 MPE 89.3 / 90.4 wMPE 89.0 / 91.4 = 0.300, Contrast = 0.444, Connect. = 0.729 for dens.mod. cycle 16 0.009 /-0.024 0.300 / 0.353 MPE 89.4 / 92.1 wMPE 89.1 / 91.9 = 0.300, Contrast = 0.444, Connect. = 0.729 for dens.mod. cycle 17 0.009 /-0.015 0.300 / 0.353 MPE 89.4 / 91.4 wMPE 89.1 / 91.6 = 0.300, Contrast = 0.444, Connect. = 0.729 for dens.mod. cycle 18 0.012 /-0.031 0.300 / 0.353 MPE 89.2 / 92.8 wMPE 89.1 / 92.2 = 0.300, Contrast = 0.443, Connect. = 0.729 for dens.mod. cycle 19 0.012 /-0.035 0.300 / 0.353 MPE 89.1 / 93.1 wMPE 89.1 / 91.9 = 0.300, Contrast = 0.443, Connect. = 0.730 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.162 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1560 peaks > 0.5 sigma used to seed fragment search 23 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 7.620 1.935 0.261 0.767 0.875 0.875 CB 0.996 0.00 0.00 2.70 0.00 0.00 0.00 2.70 0.00 0.00 94.595 4.490 2.197 B: 6 5.344 1.740 -0.290 0.899 1.000 1.000 CA 1.384 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 96.000 3.034 2.009 C: 6 4.327 1.367 -0.001 0.895 1.000 1.000 N 1.016 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.482 101 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) D: 9 5.965 1.972 -0.206 0.669 1.000 0.625 N 1.153 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.365 E: 6 7.606 2.168 -0.139 0.592 1.000 0.800 CB 1.669 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.128 F: 7 3.555 1.763 0.469 0.244 0.667 0.667 CB 1.129 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.396 G: 10 3.371 1.387 0.517 0.315 0.667 0.333 CB 0.983 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.500 H: 6 3.138 1.383 0.924 0.387 0.600 0.600 C 0.991 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 96.000 3.034 2.169 I: 6 2.711 1.431 0.163 0.434 0.800 0.400 CA 0.975 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.391 J: 7 2.754 1.163 0.297 0.469 0.833 0.667 C 0.923 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.00 0.00 96.552 3.519 2.375 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.37 0.00 0.37 0.00 0.73 0.00 0.00 98.535 33.131 2.340 1.9% of CA within 1.0A, 0.5% within 0.5A and 30.6% incorrect CA 66 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 6 E: 7 F: 10 G: 6 H: 6 I: 7 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 32.0% / 0.5A CC for partial structure against native data = 11.67 % Phases from trace: 0.013 /-0.001 0.450 / 0.682 MPE 89.0 / 90.1 wMPE 88.9 / 92.4 Combined phases: 0.010 /-0.043 0.545 / 0.674 MPE 89.3 / 93.9 wMPE 88.9 / 92.6 ------------------------------------------------------------------------------ Global autotracing cycle 8 0.010 /-0.043 0.545 / 0.674 MPE 89.3 / 93.9 wMPE 88.9 / 92.6 = 0.545 for fragment phases 0.011 /-0.043 0.300 / 0.331 MPE 89.2 / 93.9 wMPE 88.8 / 93.2 = 0.300, Contrast = 0.348, Connect. = 0.637 for dens.mod. cycle 1 0.012 /-0.053 0.300 / 0.359 MPE 89.1 / 94.7 wMPE 88.7 / 92.8 = 0.300, Contrast = 0.407, Connect. = 0.665 for dens.mod. cycle 2 0.014 /-0.018 0.300 / 0.371 MPE 88.9 / 91.6 wMPE 88.6 / 91.7 = 0.300, Contrast = 0.438, Connect. = 0.689 for dens.mod. cycle 3 0.014 /-0.024 0.300 / 0.374 MPE 88.9 / 92.1 wMPE 88.6 / 91.9 = 0.300, Contrast = 0.441, Connect. = 0.699 for dens.mod. cycle 4 0.014 /-0.018 0.300 / 0.374 MPE 88.9 / 91.6 wMPE 88.6 / 91.4 = 0.300, Contrast = 0.444, Connect. = 0.706 for dens.mod. cycle 5 0.013 /-0.021 0.300 / 0.371 MPE 88.9 / 91.9 wMPE 88.6 / 91.4 = 0.300, Contrast = 0.446, Connect. = 0.711 for dens.mod. cycle 6 0.013 /-0.015 0.300 / 0.370 MPE 89.0 / 91.4 wMPE 88.7 / 91.2 = 0.300, Contrast = 0.447, Connect. = 0.715 for dens.mod. cycle 7 0.013 /-0.029 0.300 / 0.369 MPE 89.0 / 92.6 wMPE 88.7 / 91.5 = 0.300, Contrast = 0.447, Connect. = 0.718 for dens.mod. cycle 8 0.012 /-0.018 0.300 / 0.366 MPE 89.0 / 91.6 wMPE 88.8 / 91.4 = 0.300, Contrast = 0.447, Connect. = 0.721 for dens.mod. cycle 9 0.011 /-0.037 0.300 / 0.365 MPE 89.1 / 93.4 wMPE 88.8 / 91.7 = 0.300, Contrast = 0.447, Connect. = 0.723 for dens.mod. cycle 10 0.011 /-0.018 0.300 / 0.363 MPE 89.1 / 91.6 wMPE 88.9 / 91.7 = 0.300, Contrast = 0.447, Connect. = 0.725 for dens.mod. cycle 11 0.009 /-0.037 0.300 / 0.361 MPE 89.3 / 93.4 wMPE 88.9 / 91.7 = 0.300, Contrast = 0.447, Connect. = 0.726 for dens.mod. cycle 12 0.012 /-0.026 0.300 / 0.360 MPE 89.2 / 92.4 wMPE 88.9 / 91.6 = 0.300, Contrast = 0.447, Connect. = 0.728 for dens.mod. cycle 13 0.011 /-0.029 0.300 / 0.358 MPE 89.2 / 92.6 wMPE 88.9 / 91.4 = 0.300, Contrast = 0.447, Connect. = 0.728 for dens.mod. cycle 14 0.011 /-0.029 0.300 / 0.356 MPE 89.2 / 92.6 wMPE 88.9 / 91.3 = 0.300, Contrast = 0.447, Connect. = 0.729 for dens.mod. cycle 15 0.011 /-0.024 0.300 / 0.355 MPE 89.2 / 92.1 wMPE 88.9 / 91.2 = 0.300, Contrast = 0.447, Connect. = 0.729 for dens.mod. cycle 16 0.011 /-0.018 0.300 / 0.354 MPE 89.2 / 91.6 wMPE 88.9 / 91.0 = 0.300, Contrast = 0.446, Connect. = 0.730 for dens.mod. cycle 17 0.011 /-0.018 0.300 / 0.353 MPE 89.2 / 91.6 wMPE 88.9 / 90.9 = 0.300, Contrast = 0.446, Connect. = 0.730 for dens.mod. cycle 18 0.011 /-0.007 0.300 / 0.353 MPE 89.2 / 90.6 wMPE 88.9 / 90.6 = 0.300, Contrast = 0.446, Connect. = 0.730 for dens.mod. cycle 19 0.011 /-0.004 0.300 / 0.354 MPE 89.2 / 90.4 wMPE 88.9 / 90.6 = 0.300, Contrast = 0.445, Connect. = 0.731 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.090 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1578 peaks > 0.5 sigma used to seed fragment search 17 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 10 7.695 1.972 0.305 0.699 0.778 0.778 CB 1.069 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.278 B: 6 7.263 1.669 0.049 0.900 1.000 1.000 CA 1.325 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.479 C: 6 5.123 1.390 0.037 0.898 1.000 1.000 CA 1.138 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 96.000 3.034 2.013 102 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) D: 7 6.247 2.068 -0.091 0.477 0.833 0.500 CB 1.668 0.00 0.00 0.00 0.00 3.45 0.00 0.00 0.00 0.00 96.552 3.519 2.101 E: 7 3.912 2.037 -0.349 0.615 1.000 0.667 N 1.079 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.378 F: 9 7.752 1.683 0.715 0.331 0.875 0.375 CA 1.306 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.489 G: 11 6.550 1.525 0.593 0.352 0.900 0.500 CA 1.112 0.00 0.00 2.22 0.00 0.00 2.22 0.00 0.00 0.00 95.556 5.461 2.227 6 1.026 1.139 0.369 0.299 0.800 0.400 CB 0.460 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.152 6 0.983 1.182 -0.350 0.352 1.000 0.400 O 0.672 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.309 H: 10 4.745 1.731 0.394 0.183 0.778 0.444 N 1.234 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.470 I: 8 5.054 1.550 0.458 0.466 0.857 0.429 N 1.021 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.03 0.00 96.970 4.005 2.310 J: 11 2.724 1.293 0.288 0.268 0.800 0.300 CA 0.842 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 5.461 2.348 Using tripeptides from previous cycle as seeds K: 6 3.166 1.470 0.137 0.351 0.800 0.400 CA 1.245 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.432 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.31 0.31 0.00 0.31 0.00 99.057 38.592 2.333 0.5% of CA within 1.0A, 0.0% within 0.5A and 35.9% incorrect CA 77 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 7 E: 7 F: 9 G: 9 H: 8 I: 9 J: 6 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 32.0% / 0.5A CC for partial structure against native data = 14.33 % Phases from trace: 0.011 / 0.029 0.483 / 0.697 MPE 89.2 / 87.4 wMPE 88.8 / 87.6 Combined phases: 0.012 / 0.024 0.583 / 0.684 MPE 89.1 / 87.9 wMPE 88.7 / 88.0 ------------------------------------------------------------------------------ Global autotracing cycle 9 0.012 / 0.024 0.583 / 0.684 MPE 89.1 / 87.9 wMPE 88.7 / 88.0 = 0.583 for fragment phases 0.013 / 0.036 0.300 / 0.323 MPE 89.0 / 86.7 wMPE 88.7 / 87.2 = 0.300, Contrast = 0.352, Connect. = 0.645 for dens.mod. cycle 1 0.014 / 0.015 0.300 / 0.349 MPE 89.0 / 88.6 wMPE 88.6 / 86.7 = 0.300, Contrast = 0.405, Connect. = 0.667 for dens.mod. cycle 2 0.013 / 0.015 0.300 / 0.363 MPE 89.0 / 88.6 wMPE 88.6 / 87.5 = 0.300, Contrast = 0.439, Connect. = 0.695 for dens.mod. cycle 3 0.014 / 0.018 0.300 / 0.370 MPE 88.9 / 88.4 wMPE 88.6 / 87.5 = 0.300, Contrast = 0.442, Connect. = 0.702 for dens.mod. cycle 4 0.012 / 0.000 0.300 / 0.374 MPE 89.0 / 90.0 wMPE 88.6 / 87.9 = 0.300, Contrast = 0.444, Connect. = 0.708 for dens.mod. cycle 5 0.013 / 0.001 0.300 / 0.373 MPE 89.0 / 89.9 wMPE 88.6 / 87.7 = 0.300, Contrast = 0.446, Connect. = 0.712 for dens.mod. cycle 6 0.012 / 0.007 0.300 / 0.372 MPE 89.0 / 89.4 wMPE 88.7 / 87.9 = 0.300, Contrast = 0.447, Connect. = 0.716 for dens.mod. cycle 7 0.011 / 0.004 0.300 / 0.370 MPE 89.1 / 89.6 wMPE 88.7 / 88.0 = 0.300, Contrast = 0.447, Connect. = 0.720 for dens.mod. cycle 8 0.012 / 0.021 0.300 / 0.368 MPE 89.1 / 88.1 wMPE 88.7 / 88.1 = 0.300, Contrast = 0.447, Connect. = 0.722 for dens.mod. cycle 9 0.011 / 0.012 0.300 / 0.366 MPE 89.1 / 88.9 wMPE 88.7 / 88.3 = 0.300, Contrast = 0.447, Connect. = 0.724 for dens.mod. cycle 10 0.012 / 0.018 0.300 / 0.366 MPE 89.1 / 88.4 wMPE 88.8 / 88.5 = 0.300, Contrast = 0.446, Connect. = 0.725 for dens.mod. cycle 11 0.011 / 0.018 0.300 / 0.364 MPE 89.1 / 88.4 wMPE 88.8 / 88.6 = 0.300, Contrast = 0.446, Connect. = 0.726 for dens.mod. cycle 12 0.012 / 0.012 0.300 / 0.362 MPE 89.1 / 88.9 wMPE 88.8 / 88.8 = 0.300, Contrast = 0.445, Connect. = 0.727 for dens.mod. cycle 13 0.012 / 0.007 0.300 / 0.360 MPE 89.1 / 89.4 wMPE 88.8 / 89.1 = 0.300, Contrast = 0.445, Connect. = 0.728 for dens.mod. cycle 14 0.012 / 0.006 0.300 / 0.359 MPE 89.1 / 89.5 wMPE 88.8 / 89.2 = 0.300, Contrast = 0.444, Connect. = 0.728 for dens.mod. cycle 15 0.012 / 0.004 0.300 / 0.357 MPE 89.1 / 89.6 wMPE 88.8 / 89.4 = 0.300, Contrast = 0.444, Connect. = 0.728 for dens.mod. cycle 16 0.013 / 0.015 0.300 / 0.356 MPE 89.1 / 88.6 wMPE 88.9 / 89.5 = 0.300, Contrast = 0.444, Connect. = 0.729 for dens.mod. cycle 17 0.012 /-0.001 0.300 / 0.355 MPE 89.1 / 90.1 wMPE 88.9 / 89.7 = 0.300, Contrast = 0.444, Connect. = 0.729 for dens.mod. cycle 18 0.012 /-0.004 0.300 / 0.355 MPE 89.1 / 90.4 wMPE 88.9 / 89.8 = 0.300, Contrast = 0.444, Connect. = 0.729 for dens.mod. cycle 19 0.012 /-0.004 0.300 / 0.354 MPE 89.1 / 90.4 wMPE 88.9 / 89.9 = 0.300, Contrast = 0.443, Connect. = 0.729 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.370 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1574 peaks > 0.5 sigma used to seed fragment search 18 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 11.021 1.957 0.472 0.681 1.000 0.875 CA 1.145 0.00 0.00 0.00 0.00 0.00 0.00 5.41 5.41 5.41 83.784 4.490 1.773 B: 6 3.582 1.621 -0.397 0.898 1.000 1.000 N 1.172 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 96.000 3.034 2.122 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 11 5.275 1.741 0.113 0.496 0.900 0.600 N 0.960 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 97.778 5.461 2.295 D: 7 6.546 1.882 0.245 0.484 0.833 0.667 CA 1.391 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.356 E: 8 4.168 1.523 0.362 0.375 0.857 0.571 N 1.012 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.399 F: 7 3.020 1.620 -0.020 0.387 0.833 0.167 CB 1.050 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.500 G: 7 3.387 1.402 0.221 0.439 0.833 0.667 N 1.032 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.376 H: 9 4.267 1.647 -0.059 0.398 0.875 0.500 N 1.239 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.445 I: 7 2.106 1.431 -0.162 0.477 0.833 0.500 CA 0.881 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.413 J: 6 4.585 1.368 0.506 0.413 1.000 0.600 O 1.090 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.500 K: 6 2.232 1.380 -0.274 0.410 1.000 0.600 N 1.095 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.430 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.76 1.14 96.970 32.039 2.268 1.5% of CA within 1.0A, 0.0% within 0.5A and 27.2% incorrect CA 64 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 11 D: 7 E: 8 F: 7 G: 9 H: 7 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 24.0% / 0.5A CC for partial structure against native data = 11.82 % Phases from trace: 0.009 / 0.046 0.454 / 0.679 MPE 89.3 / 85.9 wMPE 88.8 / 84.4 Combined phases: 0.013 / 0.049 0.552 / 0.661 MPE 89.0 / 85.6 wMPE 88.8 / 84.6 ------------------------------------------------------------------------------ Global autotracing cycle 10 0.013 / 0.049 0.552 / 0.661 MPE 89.0 / 85.6 wMPE 88.8 / 84.6 = 0.552 for fragment phases 0.013 / 0.051 0.300 / 0.322 MPE 89.0 / 85.4 wMPE 88.8 / 84.1 = 0.300, Contrast = 0.344, Connect. = 0.636 for dens.mod. cycle 1 0.014 / 0.046 0.300 / 0.350 MPE 89.0 / 85.9 wMPE 88.8 / 84.9 = 0.300, Contrast = 0.403, Connect. = 0.666 for dens.mod. cycle 2 0.015 / 0.057 0.300 / 0.363 MPE 88.9 / 84.9 wMPE 88.8 / 84.5 = 0.300, Contrast = 0.432, Connect. = 0.693 for dens.mod. cycle 3 0.013 / 0.054 0.300 / 0.361 MPE 89.0 / 85.1 wMPE 88.9 / 86.1 = 0.300, Contrast = 0.437, Connect. = 0.702 for dens.mod. cycle 4 0.009 / 0.060 0.300 / 0.361 MPE 89.3 / 84.6 wMPE 88.9 / 85.3 = 0.300, Contrast = 0.441, Connect. = 0.709 for dens.mod. cycle 5 0.015 /-0.021 0.300 / 0.357 MPE 88.9 / 91.9 wMPE 88.8 / 94.2 = 0.300, Contrast = 0.443, Connect. = 0.714 for dens.mod. cycle 6 0.016 /-0.012 0.300 / 0.356 MPE 88.9 / 91.1 wMPE 88.8 / 93.8 = 0.300, Contrast = 0.445, Connect. = 0.718 for dens.mod. cycle 7 0.016 /-0.010 0.300 / 0.354 MPE 88.8 / 90.9 wMPE 88.7 / 94.1 = 0.300, Contrast = 0.447, Connect. = 0.721 for dens.mod. cycle 8 0.017 /-0.001 0.300 / 0.354 MPE 88.8 / 90.1 wMPE 88.7 / 93.5 = 0.300, Contrast = 0.449, Connect. = 0.723 for dens.mod. cycle 9 0.017 /-0.012 0.300 / 0.353 MPE 88.8 / 91.1 wMPE 88.6 / 93.7 = 0.300, Contrast = 0.449, Connect. = 0.725 for dens.mod. cycle 10 0.017 /-0.007 0.300 / 0.352 MPE 88.7 / 90.6 wMPE 88.6 / 93.2 = 0.300, Contrast = 0.450, Connect. = 0.727 for dens.mod. cycle 11 0.017 /-0.021 0.300 / 0.352 MPE 88.8 / 91.9 wMPE 88.6 / 93.3 = 0.300, Contrast = 0.450, Connect. = 0.729 for dens.mod. cycle 12 0.017 /-0.021 0.300 / 0.351 MPE 88.8 / 91.9 wMPE 88.6 / 93.1 = 0.300, Contrast = 0.450, Connect. = 0.729 for dens.mod. cycle 13 0.017 /-0.021 0.300 / 0.353 MPE 88.8 / 91.9 wMPE 88.6 / 93.1 = 0.300, Contrast = 0.450, Connect. = 0.730 for dens.mod. cycle 14 0.018 /-0.012 0.300 / 0.352 MPE 88.7 / 91.1 wMPE 88.6 / 93.0 = 0.300, Contrast = 0.450, Connect. = 0.730 for dens.mod. cycle 15 0.018 /-0.007 0.300 / 0.352 MPE 88.7 / 90.6 wMPE 88.6 / 92.9 = 0.300, Contrast = 0.450, Connect. = 0.731 for dens.mod. cycle 16 0.018 /-0.004 0.300 / 0.351 MPE 88.7 / 90.4 wMPE 88.6 / 92.9 = 0.300, Contrast = 0.450, Connect. = 0.731 for dens.mod. cycle 17 0.018 /-0.004 0.300 / 0.352 MPE 88.7 / 90.4 wMPE 88.6 / 92.9 = 0.300, Contrast = 0.450, Connect. = 0.731 for dens.mod. cycle 18 0.018 /-0.012 0.300 / 0.350 MPE 88.7 / 91.1 wMPE 88.6 / 92.9 = 0.300, Contrast = 0.450, Connect. = 0.732 for dens.mod. cycle 19 0.018 /-0.012 0.300 / 0.352 MPE 88.7 / 91.1 wMPE 88.6 / 93.0 = 0.300, Contrast = 0.450, Connect. = 0.732 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy=-0.041 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search 16 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 11 10.772 1.841 0.625 0.616 0.900 0.700 CA 1.133 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 5.461 2.500 B: 9 6.286 1.507 0.058 0.773 1.000 0.875 C 1.095 0.00 0.00 0.00 0.00 0.00 0.00 2.70 0.00 0.00 97.297 4.490 2.157 130 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 9 5.268 1.896 0.143 0.332 0.750 0.375 CA 1.378 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.390 D: 7 6.702 1.866 0.164 0.536 0.833 0.667 CB 1.459 0.00 3.45 0.00 3.45 0.00 0.00 0.00 0.00 0.00 93.103 3.519 2.264 E: 8 4.936 1.922 0.146 0.480 0.857 0.429 CB 1.009 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.03 96.970 4.005 2.373 F: 8 2.037 1.363 -0.073 0.289 0.714 0.429 CB 1.081 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.340 G: 7 3.145 1.601 0.050 0.335 0.833 0.500 CA 1.098 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.273 H: 7 3.112 1.662 0.005 0.390 0.833 0.333 C 1.025 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.382 I: 9 5.504 1.811 0.014 0.385 0.875 0.250 CB 1.368 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.470 6 0.802 1.287 0.328 0.103 0.800 0.400 CB 0.435 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.388 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.36 0.00 0.36 0.00 0.00 0.36 0.00 0.36 98.571 33.981 2.365 1.5% of CA within 1.0A, 0.5% within 0.5A and 31.6% incorrect CA 68 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 9 D: 7 E: 8 F: 8 G: 7 H: 9 36.0% starting CA preserved within 1.0A, 32.0% / 0.7A and 28.0% / 0.5A CC for partial structure against native data = 12.86 % Phases from trace: 0.016 / 0.043 0.465 / 0.683 MPE 88.8 / 86.1 wMPE 88.7 / 84.6 Combined phases: 0.008 / 0.060 0.567 / 0.681 MPE 89.3 / 84.6 wMPE 88.9 / 85.9 ------------------------------------------------------------------------------ Global autotracing cycle 11 0.008 / 0.060 0.567 / 0.681 MPE 89.3 / 84.6 wMPE 88.9 / 85.9 = 0.567 for fragment phases 0.008 / 0.040 0.300 / 0.324 MPE 89.4 / 86.4 wMPE 88.9 / 86.7 = 0.300, Contrast = 0.361, Connect. = 0.641 for dens.mod. cycle 1 0.011 /-0.001 0.300 / 0.352 MPE 89.2 / 90.1 wMPE 88.9 / 88.5 = 0.300, Contrast = 0.416, Connect. = 0.672 for dens.mod. cycle 2 0.011 /-0.007 0.300 / 0.370 MPE 89.2 / 90.6 wMPE 88.9 / 88.2 = 0.300, Contrast = 0.444, Connect. = 0.698 for dens.mod. cycle 3 0.008 /-0.026 0.300 / 0.369 MPE 89.4 / 92.4 wMPE 88.9 / 88.6 = 0.300, Contrast = 0.446, Connect. = 0.704 for dens.mod. cycle 4 0.006 /-0.015 0.300 / 0.366 MPE 89.5 / 91.4 wMPE 88.9 / 88.4 = 0.300, Contrast = 0.447, Connect. = 0.709 for dens.mod. cycle 5 0.005 /-0.018 0.300 / 0.362 MPE 89.6 / 91.6 wMPE 88.9 / 88.6 = 0.300, Contrast = 0.449, Connect. = 0.714 for dens.mod. cycle 6 0.006 / 0.004 0.300 / 0.358 MPE 89.5 / 89.6 wMPE 88.9 / 88.4 = 0.300, Contrast = 0.449, Connect. = 0.718 for dens.mod. cycle 7 0.006 / 0.007 0.300 / 0.356 MPE 89.5 / 89.4 wMPE 89.0 / 88.3 = 0.300, Contrast = 0.450, Connect. = 0.720 for dens.mod. cycle 8 0.007 / 0.007 0.300 / 0.355 MPE 89.5 / 89.4 wMPE 89.0 / 88.3 = 0.300, Contrast = 0.450, Connect. = 0.723 for dens.mod. cycle 9 0.008 / 0.010 0.300 / 0.353 MPE 89.4 / 89.1 wMPE 89.0 / 88.3 = 0.300, Contrast = 0.451, Connect. = 0.724 for dens.mod. cycle 10 0.009 / 0.018 0.300 / 0.353 MPE 89.3 / 88.4 wMPE 89.0 / 88.3 = 0.300, Contrast = 0.451, Connect. = 0.726 for dens.mod. cycle 11 0.009 / 0.018 0.300 / 0.350 MPE 89.3 / 88.4 wMPE 89.0 / 88.3 = 0.300, Contrast = 0.452, Connect. = 0.727 for dens.mod. cycle 12 0.009 / 0.024 0.300 / 0.350 MPE 89.3 / 87.9 wMPE 89.0 / 88.4 = 0.300, Contrast = 0.452, Connect. = 0.728 for dens.mod. cycle 13 0.009 / 0.001 0.300 / 0.349 MPE 89.3 / 89.9 wMPE 89.0 / 88.4 = 0.300, Contrast = 0.452, Connect. = 0.729 for dens.mod. cycle 14 0.009 / 0.010 0.300 / 0.348 MPE 89.3 / 89.1 wMPE 89.0 / 88.5 = 0.300, Contrast = 0.452, Connect. = 0.729 for dens.mod. cycle 15 0.008 /-0.007 0.300 / 0.348 MPE 89.4 / 90.6 wMPE 89.1 / 88.5 = 0.300, Contrast = 0.452, Connect. = 0.730 for dens.mod. cycle 16 0.009 / 0.004 0.300 / 0.348 MPE 89.4 / 89.6 wMPE 89.1 / 88.6 = 0.300, Contrast = 0.452, Connect. = 0.730 for dens.mod. cycle 17 0.008 /-0.001 0.300 / 0.348 MPE 89.4 / 90.1 wMPE 89.1 / 88.8 = 0.300, Contrast = 0.452, Connect. = 0.730 for dens.mod. cycle 18 0.009 /-0.035 0.300 / 0.348 MPE 89.4 / 93.1 wMPE 89.1 / 94.8 = 0.300, Contrast = 0.452, Connect. = 0.730 for dens.mod. cycle 19 0.009 /-0.046 0.300 / 0.347 MPE 89.5 / 94.1 wMPE 89.1 / 95.0 = 0.300, Contrast = 0.452, Connect. = 0.731 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy=-0.043 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1537 peaks > 0.5 sigma used to seed fragment search 14 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 11 10.170 1.862 0.580 0.547 0.900 0.700 CA 1.160 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 5.461 2.473 B: 6 8.615 1.827 -0.020 0.896 1.000 1.000 CA 1.542 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.042 132 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) 6 1.279 2.040 -0.124 0.212 0.800 0.200 CB 0.562 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.314 C: 6 5.256 1.886 -0.133 0.484 1.000 0.800 C 1.461 0.00 0.00 0.00 0.00 4.00 0.00 4.00 0.00 0.00 92.000 3.034 2.246 D: 6 6.031 2.051 0.529 0.393 0.800 0.600 CA 1.203 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.353 E: 6 4.808 2.124 0.007 0.601 1.000 0.600 CB 0.913 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.346 F: 6 2.516 1.643 -0.123 0.284 0.800 0.200 CB 1.245 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.298 G: 6 2.923 1.615 -0.105 0.281 1.000 0.600 C 1.158 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.260 H: 11 3.461 1.386 0.395 0.251 0.800 0.500 CA 0.942 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 5.461 2.447 I: 7 2.790 1.104 0.444 0.495 0.833 0.500 C 0.861 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.00 96.552 3.519 2.239 J: 7 3.548 1.596 -0.054 0.571 1.000 0.667 CB 0.896 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.447 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.37 0.00 0.37 0.37 1.10 97.802 33.131 2.339 1.9% of CA within 1.0A, 0.0% within 0.5A and 30.6% incorrect CA 66 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 6 D: 6 E: 6 F: 6 G: 11 H: 7 I: 7 36.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 24.0% / 0.5A CC for partial structure against native data = 13.64 % Phases from trace: 0.012 / 0.049 0.479 / 0.690 MPE 89.1 / 85.6 wMPE 89.0 / 86.4 Combined phases: 0.010 / 0.058 0.574 / 0.687 MPE 89.2 / 84.8 wMPE 89.1 / 86.3 ------------------------------------------------------------------------------ Global autotracing cycle 12 0.010 / 0.058 0.574 / 0.687 MPE 89.2 / 84.8 wMPE 89.1 / 86.3 = 0.574 for fragment phases 0.008 / 0.060 0.300 / 0.330 MPE 89.4 / 84.6 wMPE 89.1 / 85.3 = 0.300, Contrast = 0.380, Connect. = 0.639 for dens.mod. cycle 1 0.007 / 0.065 0.300 / 0.365 MPE 89.4 / 84.1 wMPE 89.0 / 85.5 = 0.300, Contrast = 0.429, Connect. = 0.665 for dens.mod. cycle 2 0.010 / 0.065 0.300 / 0.380 MPE 89.2 / 84.1 wMPE 89.0 / 85.5 = 0.300, Contrast = 0.453, Connect. = 0.689 for dens.mod. cycle 3 0.010 / 0.060 0.300 / 0.381 MPE 89.2 / 84.6 wMPE 89.0 / 86.1 = 0.300, Contrast = 0.452, Connect. = 0.697 for dens.mod. cycle 4 0.010 / 0.071 0.300 / 0.377 MPE 89.2 / 83.6 wMPE 88.9 / 85.6 = 0.300, Contrast = 0.451, Connect. = 0.704 for dens.mod. cycle 5 0.009 / 0.051 0.300 / 0.372 MPE 89.2 / 85.4 wMPE 89.0 / 86.0 = 0.300, Contrast = 0.451, Connect. = 0.709 for dens.mod. cycle 6 0.010 / 0.057 0.300 / 0.368 MPE 89.1 / 84.9 wMPE 88.9 / 85.5 = 0.300, Contrast = 0.451, Connect. = 0.713 for dens.mod. cycle 7 0.010 / 0.047 0.300 / 0.365 MPE 89.1 / 85.7 wMPE 88.9 / 85.9 = 0.300, Contrast = 0.451, Connect. = 0.716 for dens.mod. cycle 8 0.009 / 0.043 0.300 / 0.361 MPE 89.1 / 86.1 wMPE 88.9 / 85.6 = 0.300, Contrast = 0.451, Connect. = 0.719 for dens.mod. cycle 9 0.009 / 0.043 0.300 / 0.359 MPE 89.1 / 86.1 wMPE 88.9 / 86.2 = 0.300, Contrast = 0.451, Connect. = 0.720 for dens.mod. cycle 10 0.010 / 0.060 0.300 / 0.356 MPE 89.1 / 84.6 wMPE 88.9 / 85.9 = 0.300, Contrast = 0.450, Connect. = 0.722 for dens.mod. cycle 11 0.009 / 0.031 0.300 / 0.354 MPE 89.2 / 87.2 wMPE 88.9 / 86.7 = 0.300, Contrast = 0.450, Connect. = 0.723 for dens.mod. cycle 12 0.009 / 0.037 0.300 / 0.351 MPE 89.2 / 86.6 wMPE 88.9 / 86.6 = 0.300, Contrast = 0.450, Connect. = 0.724 for dens.mod. cycle 13 0.008 / 0.010 0.300 / 0.351 MPE 89.3 / 89.1 wMPE 89.0 / 87.4 = 0.300, Contrast = 0.450, Connect. = 0.725 for dens.mod. cycle 14 0.008 / 0.026 0.300 / 0.350 MPE 89.3 / 87.6 wMPE 89.0 / 87.2 = 0.300, Contrast = 0.450, Connect. = 0.726 for dens.mod. cycle 15 0.008 / 0.010 0.300 / 0.350 MPE 89.3 / 89.1 wMPE 89.0 / 87.9 = 0.300, Contrast = 0.450, Connect. = 0.727 for dens.mod. cycle 16 0.008 / 0.015 0.300 / 0.350 MPE 89.3 / 88.6 wMPE 89.0 / 87.7 = 0.300, Contrast = 0.450, Connect. = 0.727 for dens.mod. cycle 17 0.007 / 0.007 0.300 / 0.350 MPE 89.4 / 89.4 wMPE 89.0 / 88.3 = 0.300, Contrast = 0.450, Connect. = 0.728 for dens.mod. cycle 18 0.008 / 0.024 0.300 / 0.350 MPE 89.3 / 87.9 wMPE 89.0 / 87.9 = 0.300, Contrast = 0.450, Connect. = 0.728 for dens.mod. cycle 19 0.007 / 0.012 0.300 / 0.350 MPE 89.4 / 88.9 wMPE 89.1 / 88.5 = 0.300, Contrast = 0.450, Connect. = 0.729 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.084 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1547 peaks > 0.5 sigma used to seed fragment search 16 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 6 4.634 1.711 -0.181 0.900 1.000 1.000 CA 1.057 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.494 B: 8 8.068 1.563 0.004 0.915 1.000 1.000 CA 1.373 0.00 0.00 0.00 0.00 0.00 0.00 3.03 0.00 0.00 96.970 4.005 2.025 139 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 7 2.500 1.806 -0.242 0.407 0.833 0.500 CA 0.986 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.152 D: 7 4.392 1.954 -0.098 0.495 1.000 0.333 CA 1.022 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.298 E: 10 4.609 1.854 0.265 0.221 0.778 0.556 CB 1.169 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 0.00 97.561 4.976 2.095 F: 7 4.387 1.480 0.225 0.417 0.833 0.333 C 1.293 0.00 0.00 0.00 0.00 0.00 3.45 0.00 0.00 0.00 96.552 3.519 1.939 G: 7 2.034 1.527 -0.064 0.402 0.833 0.500 CB 0.773 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.476 H: 6 3.126 1.393 0.432 0.343 1.000 0.600 C 0.831 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 96.000 3.034 2.428 I: 7 2.008 1.431 0.278 0.306 0.500 0.333 CB 1.112 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.479 6 1.307 1.185 -0.370 0.291 1.000 1.000 CB 0.990 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4.00 96.000 3.034 2.338 7 1.377 1.270 0.289 0.245 0.833 0.667 N 0.554 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.472 J: 6 5.443 1.778 0.729 0.541 0.800 0.600 CB 0.951 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.201 3 residues pruned to eliminate duplicates K: 6 2.285 1.374 0.048 0.472 0.800 0.400 CA 0.913 0.00 0.00 0.00 0.00 0.00 0.00 4.00 0.00 0.00 96.000 3.034 2.294 L: 7 2.199 1.354 0.218 0.399 0.833 0.500 CA 0.727 0.00 0.00 0.00 0.00 0.00 0.00 3.45 0.00 0.00 96.552 3.519 2.198 Using tripeptides from previous cycle as seeds M: 7 2.215 1.746 0.018 0.149 0.667 0.167 CB 1.177 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.463 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.45 0.00 98.655 27.063 2.224 0.5% of CA within 1.0A, 0.0% within 0.5A and 23.3% incorrect CA 54 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 10 E: 7 F: 9 G: 6 36.0% starting CA preserved within 1.0A, 28.0% / 0.7A and 28.0% / 0.5A CC for partial structure against native data = 9.58 % Phases from trace: 0.013 / 0.007 0.417 / 0.653 MPE 89.0 / 89.4 wMPE 88.5 / 87.8 Combined phases: 0.014 / 0.026 0.520 / 0.661 MPE 88.9 / 87.6 wMPE 88.7 / 87.7 ------------------------------------------------------------------------------ Global autotracing cycle 13 0.014 / 0.026 0.520 / 0.661 MPE 88.9 / 87.6 wMPE 88.7 / 87.7 = 0.520 for fragment phases 0.014 / 0.015 0.300 / 0.342 MPE 89.0 / 88.6 wMPE 88.8 / 88.1 = 0.300, Contrast = 0.356, Connect. = 0.633 for dens.mod. cycle 1 0.012 / 0.001 0.300 / 0.369 MPE 89.2 / 89.9 wMPE 88.8 / 88.5 = 0.300, Contrast = 0.413, Connect. = 0.659 for dens.mod. cycle 2 0.012 / 0.010 0.300 / 0.378 MPE 89.2 / 89.1 wMPE 88.9 / 88.7 = 0.300, Contrast = 0.440, Connect. = 0.688 for dens.mod. cycle 3 0.008 / 0.021 0.300 / 0.377 MPE 89.4 / 88.1 wMPE 89.0 / 88.9 = 0.300, Contrast = 0.445, Connect. = 0.699 for dens.mod. cycle 4 0.009 / 0.001 0.300 / 0.374 MPE 89.3 / 89.9 wMPE 89.0 / 91.4 = 0.300, Contrast = 0.449, Connect. = 0.706 for dens.mod. cycle 5 0.009 /-0.021 0.300 / 0.367 MPE 89.3 / 91.9 wMPE 89.0 / 91.7 = 0.300, Contrast = 0.452, Connect. = 0.712 for dens.mod. cycle 6 0.010 /-0.010 0.300 / 0.363 MPE 89.2 / 90.9 wMPE 89.0 / 91.9 = 0.300, Contrast = 0.454, Connect. = 0.716 for dens.mod. cycle 7 0.010 /-0.012 0.300 / 0.358 MPE 89.2 / 91.1 wMPE 89.0 / 92.2 = 0.300, Contrast = 0.456, Connect. = 0.719 for dens.mod. cycle 8 0.011 /-0.010 0.300 / 0.355 MPE 89.2 / 90.9 wMPE 89.0 / 92.3 = 0.300, Contrast = 0.457, Connect. = 0.721 for dens.mod. cycle 9 0.011 /-0.021 0.300 / 0.352 MPE 89.2 / 91.9 wMPE 89.0 / 92.4 = 0.300, Contrast = 0.458, Connect. = 0.722 for dens.mod. cycle 10 0.012 /-0.018 0.300 / 0.350 MPE 89.1 / 91.6 wMPE 89.0 / 92.4 = 0.300, Contrast = 0.458, Connect. = 0.724 for dens.mod. cycle 11 0.011 /-0.012 0.300 / 0.349 MPE 89.1 / 91.1 wMPE 89.0 / 92.4 = 0.300, Contrast = 0.458, Connect. = 0.725 for dens.mod. cycle 12 0.011 /-0.012 0.300 / 0.349 MPE 89.2 / 91.1 wMPE 89.0 / 92.1 = 0.300, Contrast = 0.458, Connect. = 0.725 for dens.mod. cycle 13 0.011 /-0.001 0.300 / 0.350 MPE 89.2 / 90.1 wMPE 89.0 / 92.2 = 0.300, Contrast = 0.457, Connect. = 0.726 for dens.mod. cycle 14 0.011 / 0.001 0.300 / 0.350 MPE 89.2 / 89.9 wMPE 89.0 / 91.9 = 0.300, Contrast = 0.457, Connect. = 0.727 for dens.mod. cycle 15 0.011 /-0.001 0.300 / 0.350 MPE 89.2 / 90.1 wMPE 89.0 / 91.9 = 0.300, Contrast = 0.457, Connect. = 0.727 for dens.mod. cycle 16 0.010 /-0.001 0.300 / 0.349 MPE 89.2 / 90.1 wMPE 89.0 / 91.9 = 0.300, Contrast = 0.457, Connect. = 0.728 for dens.mod. cycle 17 0.010 / 0.004 0.300 / 0.350 MPE 89.3 / 89.6 wMPE 89.0 / 92.0 = 0.300, Contrast = 0.456, Connect. = 0.728 for dens.mod. cycle 18 0.009 /-0.001 0.300 / 0.349 MPE 89.3 / 90.1 wMPE 89.1 / 92.0 = 0.300, Contrast = 0.456, Connect. = 0.729 for dens.mod. cycle 19 0.009 /-0.001 0.300 / 0.349 MPE 89.4 / 90.1 wMPE 89.1 / 92.1 = 0.300, Contrast = 0.456, Connect. = 0.729 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy=-0.043 dz= 0.000 NOGO map generated for regions about rotation axes (if any) 1575 peaks > 0.5 sigma used to seed fragment search 19 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 6.710 1.746 -0.221 0.801 1.000 0.875 CA 1.340 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.70 97.297 4.490 2.179 B: 9 8.256 1.802 0.098 0.802 1.000 1.000 CA 1.133 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.499 C: 7 2.515 1.268 -0.030 0.703 0.833 0.667 CA 0.832 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.482 120 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) D: 9 4.078 2.010 0.132 0.329 0.750 0.250 CB 1.019 0.00 0.00 0.00 0.00 0.00 0.00 2.70 0.00 0.00 97.297 4.490 2.260 E: 8 4.178 1.940 -0.285 0.332 1.000 0.429 CB 1.368 0.00 0.00 0.00 0.00 0.00 3.03 3.03 0.00 0.00 93.939 4.005 2.303 F: 6 4.320 1.695 0.677 0.287 0.800 0.400 CA 1.080 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.236 G: 6 3.689 1.464 0.255 0.618 0.800 0.400 CA 1.004 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.426 H: 7 2.741 1.514 0.143 0.409 0.833 0.667 CB 0.853 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 3.45 93.103 3.519 2.365 I: 6 2.216 1.276 0.489 0.294 0.800 0.400 CB 0.821 0.00 0.00 0.00 0.00 4.00 0.00 0.00 0.00 0.00 96.000 3.034 2.255 J: 6 2.810 1.675 0.237 0.458 0.800 0.400 N 0.791 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.500 K: 6 2.982 1.460 0.161 0.516 0.800 0.800 N 0.967 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.500 6 residues pruned to eliminate duplicates L: 6 2.864 1.360 -0.009 0.354 1.000 0.600 N 1.113 0.00 0.00 0.00 0.00 0.00 4.00 4.00 0.00 0.00 92.000 3.034 2.061 Using tripeptides from previous cycle as seeds M: 10 6.912 2.044 0.569 0.207 0.667 0.444 N 1.524 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.419 Global chain diagnostics: 0.00 0.00 0.00 0.00 0.00 0.43 0.85 0.00 0.43 98.298 28.519 2.334 1.0% of CA within 1.0A, 0.0% within 0.5A and 25.7% incorrect CA 57 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 9 D: 8 E: 6 F: 6 G: 10 40.0% starting CA preserved within 1.0A, 36.0% / 0.7A and 16.0% / 0.5A CC for partial structure against native data = 11.86 % Phases from trace: 0.009 /-0.018 0.456 / 0.668 MPE 89.4 / 91.6 wMPE 88.7 / 90.3 Combined phases: 0.007 /-0.046 0.561 / 0.662 MPE 89.4 / 94.1 wMPE 88.9 / 91.7 ------------------------------------------------------------------------------ Global autotracing cycle 14 0.007 /-0.046 0.561 / 0.662 MPE 89.4 / 94.1 wMPE 88.9 / 91.7 = 0.561 for fragment phases 0.008 /-0.018 0.300 / 0.321 MPE 89.4 / 91.6 wMPE 89.0 / 91.3 = 0.300, Contrast = 0.386, Connect. = 0.633 for dens.mod. cycle 1 0.010 /-0.004 0.300 / 0.353 MPE 89.3 / 90.4 wMPE 88.9 / 89.9 = 0.300, Contrast = 0.443, Connect. = 0.667 for dens.mod. cycle 2 0.011 / 0.026 0.300 / 0.369 MPE 89.2 / 87.6 wMPE 88.9 / 89.1 = 0.300, Contrast = 0.469, Connect. = 0.692 for dens.mod. cycle 3 0.012 / 0.037 0.300 / 0.373 MPE 89.1 / 86.6 wMPE 88.8 / 88.3 = 0.300, Contrast = 0.468, Connect. = 0.701 for dens.mod. cycle 4 0.012 / 0.044 0.300 / 0.374 MPE 89.0 / 86.0 wMPE 88.9 / 88.0 = 0.300, Contrast = 0.467, Connect. = 0.707 for dens.mod. cycle 5 0.012 / 0.046 0.300 / 0.371 MPE 89.1 / 85.9 wMPE 88.9 / 87.7 = 0.300, Contrast = 0.467, Connect. = 0.711 for dens.mod. cycle 6 0.010 / 0.035 0.300 / 0.368 MPE 89.2 / 86.9 wMPE 89.0 / 87.7 = 0.300, Contrast = 0.466, Connect. = 0.714 for dens.mod. cycle 7 0.010 / 0.037 0.300 / 0.366 MPE 89.2 / 86.6 wMPE 89.0 / 87.5 = 0.300, Contrast = 0.465, Connect. = 0.717 for dens.mod. cycle 8 0.011 / 0.026 0.300 / 0.364 MPE 89.2 / 87.6 wMPE 89.1 / 87.6 = 0.300, Contrast = 0.465, Connect. = 0.719 for dens.mod. cycle 9 0.010 / 0.018 0.300 / 0.362 MPE 89.3 / 88.4 wMPE 89.1 / 87.5 = 0.300, Contrast = 0.463, Connect. = 0.721 for dens.mod. cycle 10 0.010 / 0.018 0.300 / 0.360 MPE 89.3 / 88.4 wMPE 89.1 / 87.6 = 0.300, Contrast = 0.462, Connect. = 0.723 for dens.mod. cycle 11 0.010 / 0.024 0.300 / 0.357 MPE 89.3 / 87.9 wMPE 89.1 / 87.5 = 0.300, Contrast = 0.461, Connect. = 0.724 for dens.mod. cycle 12 0.009 / 0.021 0.300 / 0.356 MPE 89.3 / 88.1 wMPE 89.1 / 87.4 = 0.300, Contrast = 0.460, Connect. = 0.725 for dens.mod. cycle 13 0.009 / 0.025 0.300 / 0.355 MPE 89.3 / 87.7 wMPE 89.1 / 87.4 = 0.300, Contrast = 0.459, Connect. = 0.725 for dens.mod. cycle 14 0.009 / 0.021 0.300 / 0.354 MPE 89.3 / 88.1 wMPE 89.1 / 87.4 = 0.300, Contrast = 0.459, Connect. = 0.726 for dens.mod. cycle 15 0.008 / 0.010 0.300 / 0.353 MPE 89.4 / 89.1 wMPE 89.1 / 87.4 = 0.300, Contrast = 0.458, Connect. = 0.727 for dens.mod. cycle 16 0.009 / 0.010 0.300 / 0.353 MPE 89.4 / 89.1 wMPE 89.1 / 87.4 = 0.300, Contrast = 0.457, Connect. = 0.727 for dens.mod. cycle 17 0.008 / 0.012 0.300 / 0.352 MPE 89.4 / 88.9 wMPE 89.1 / 87.6 = 0.300, Contrast = 0.456, Connect. = 0.727 for dens.mod. cycle 18 0.008 / 0.012 0.300 / 0.352 MPE 89.4 / 88.9 wMPE 89.1 / 87.6 = 0.300, Contrast = 0.456, Connect. = 0.728 for dens.mod. cycle 19 0.008 / 0.011 0.300 / 0.352 MPE 89.4 / 89.0 wMPE 89.1 / 87.8 = 0.300, Contrast = 0.455, Connect. = 0.728 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy=-0.243 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1576 peaks > 0.5 sigma used to seed fragment search 24 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 9 7.231 1.890 0.137 0.686 0.875 0.875 CB 1.146 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.467 B: 9 9.192 1.805 -0.040 0.807 1.000 0.875 CA 1.435 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.500 123 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 7 4.630 2.135 -0.099 0.470 1.000 0.500 CA 1.013 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.453 D: 8 5.888 1.915 -0.149 0.437 1.000 0.571 N 1.458 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.005 2.482 E: 10 6.971 2.118 0.498 0.216 0.667 0.333 CA 1.534 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.444 F: 7 2.412 1.617 0.269 0.449 0.500 0.333 CB 1.011 0.00 0.00 0.00 0.00 3.45 0.00 0.00 0.00 0.00 96.552 3.519 2.125 7 1.865 1.679 0.214 0.241 0.667 0.333 CB 0.756 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.480 G: 14 5.356 1.507 0.331 0.390 0.769 0.385 N 1.081 0.00 0.00 0.00 0.00 0.00 1.75 1.75 0.00 1.75 94.737 6.917 2.338 H: 7 3.673 1.324 0.108 0.635 1.000 0.667 N 0.901 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.519 2.463 6 0.843 1.038 0.656 0.382 1.000 0.400 C 0.248 ? 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.450 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.36 0.00 0.36 0.00 0.00 99.275 33.495 2.419 0.0% of CA within 1.0A, 0.0% within 0.5A and 33.5% incorrect CA 67 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 7 D: 8 E: 10 F: 7 G: 10 H: 7 36.0% starting CA preserved within 1.0A, 32.0% / 0.7A and 24.0% / 0.5A CC for partial structure against native data = 14.20 % Phases from trace: 0.014 /-0.040 0.487 / 0.708 MPE 89.0 / 93.6 wMPE 88.9 / 91.9 Combined phases: 0.011 /-0.010 0.590 / 0.707 MPE 89.2 / 90.9 wMPE 88.8 / 91.2 ------------------------------------------------------------------------------ Global autotracing cycle 15 0.011 /-0.010 0.590 / 0.707 MPE 89.2 / 90.9 wMPE 88.8 / 91.2 = 0.590 for fragment phases 0.011 / 0.001 0.300 / 0.326 MPE 89.2 / 89.9 wMPE 88.8 / 89.1 = 0.300, Contrast = 0.387, Connect. = 0.641 for dens.mod. cycle 1 0.015 / 0.046 0.300 / 0.358 MPE 88.9 / 85.9 wMPE 88.8 / 87.4 = 0.300, Contrast = 0.443, Connect. = 0.670 for dens.mod. cycle 2 0.012 / 0.032 0.300 / 0.371 MPE 89.1 / 87.1 wMPE 88.8 / 88.1 = 0.300, Contrast = 0.468, Connect. = 0.696 for dens.mod. cycle 3 0.011 / 0.050 0.300 / 0.374 MPE 89.2 / 85.5 wMPE 88.9 / 87.6 = 0.300, Contrast = 0.467, Connect. = 0.703 for dens.mod. cycle 4 0.010 / 0.029 0.300 / 0.373 MPE 89.3 / 87.4 wMPE 88.9 / 88.1 = 0.300, Contrast = 0.466, Connect. = 0.708 for dens.mod. cycle 5 0.008 / 0.037 0.300 / 0.370 MPE 89.4 / 86.6 wMPE 89.0 / 88.1 = 0.300, Contrast = 0.466, Connect. = 0.713 for dens.mod. cycle 6 0.009 / 0.021 0.300 / 0.367 MPE 89.4 / 88.1 wMPE 89.1 / 88.2 = 0.300, Contrast = 0.465, Connect. = 0.716 for dens.mod. cycle 7 0.008 / 0.015 0.300 / 0.363 MPE 89.4 / 88.6 wMPE 89.1 / 88.3 = 0.300, Contrast = 0.464, Connect. = 0.718 for dens.mod. cycle 8 0.009 / 0.018 0.300 / 0.360 MPE 89.4 / 88.4 wMPE 89.1 / 88.2 = 0.300, Contrast = 0.464, Connect. = 0.720 for dens.mod. cycle 9 0.010 / 0.029 0.300 / 0.359 MPE 89.3 / 87.4 wMPE 89.1 / 88.3 = 0.300, Contrast = 0.463, Connect. = 0.722 for dens.mod. cycle 10 0.010 / 0.024 0.300 / 0.357 MPE 89.3 / 87.9 wMPE 89.1 / 88.3 = 0.300, Contrast = 0.462, Connect. = 0.723 for dens.mod. cycle 11 0.010 / 0.018 0.300 / 0.355 MPE 89.3 / 88.4 wMPE 89.1 / 88.5 = 0.300, Contrast = 0.462, Connect. = 0.725 for dens.mod. cycle 12 0.010 / 0.018 0.300 / 0.354 MPE 89.3 / 88.4 wMPE 89.1 / 88.4 = 0.300, Contrast = 0.461, Connect. = 0.725 for dens.mod. cycle 13 0.009 / 0.015 0.300 / 0.353 MPE 89.3 / 88.6 wMPE 89.1 / 88.7 = 0.300, Contrast = 0.460, Connect. = 0.726 for dens.mod. cycle 14 0.010 / 0.015 0.300 / 0.353 MPE 89.3 / 88.6 wMPE 89.1 / 88.6 = 0.300, Contrast = 0.460, Connect. = 0.726 for dens.mod. cycle 15 0.010 / 0.010 0.300 / 0.352 MPE 89.3 / 89.1 wMPE 89.1 / 88.9 = 0.300, Contrast = 0.459, Connect. = 0.727 for dens.mod. cycle 16 0.010 / 0.015 0.300 / 0.352 MPE 89.3 / 88.6 wMPE 89.1 / 88.7 = 0.300, Contrast = 0.459, Connect. = 0.727 for dens.mod. cycle 17 0.010 / 0.015 0.300 / 0.352 MPE 89.3 / 88.6 wMPE 89.2 / 88.9 = 0.300, Contrast = 0.458, Connect. = 0.728 for dens.mod. cycle 18 0.011 / 0.018 0.300 / 0.353 MPE 89.2 / 88.4 wMPE 89.2 / 88.8 = 0.300, Contrast = 0.458, Connect. = 0.728 for dens.mod. cycle 19 0.010 / 0.010 0.300 / 0.352 MPE 89.3 / 89.1 wMPE 89.2 / 89.0 = 0.300, Contrast = 0.457, Connect. = 0.728 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy= 0.029 dz=-0.500 NOGO map generated for regions about rotation axes (if any) 1548 peaks > 0.5 sigma used to seed fragment search 19 potential (overlapping) alpha-helix fragments found #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) A: 6 11.608 1.923 0.381 0.898 1.000 1.000 CB 1.398 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.493 B: 10 7.975 1.613 0.517 0.674 0.778 0.667 CA 1.190 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.44 97.561 4.976 2.266 120 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 DenMin (?=rej.) C: 9 5.225 1.860 -0.292 0.568 0.875 0.625 CA 1.501 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.490 2.374 D: 12 6.200 1.805 0.031 0.530 0.909 0.364 CB 1.072 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 97.959 5.947 2.363 12 residues pruned to eliminate duplicates E: 12 6.578 1.917 0.489 0.201 0.727 0.364 CB 1.363 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 2.04 95.918 5.947 2.188 F: 6 2.611 1.987 0.429 0.450 0.600 0.400 CB 0.721 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 3.034 2.327 G: 9 2.567 1.315 0.083 0.443 1.000 0.500 CA 0.676 0.00 0.00 0.00 0.00 0.00 0.00 5.41 0.00 0.00 94.595 4.490 2.181 H: 10 5.308 1.723 -0.078 0.393 0.889 0.556 CB 1.402 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100.000 4.976 2.410 Using tripeptides from previous cycle as seeds Global chain diagnostics: 0.00 0.00 0.00 0.00 0.44 0.00 0.88 0.00 0.88 97.788 27.427 2.282 0.5% of CA within 1.0A, 0.0% within 0.5A and 25.7% incorrect CA 55 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 12 D: 6 E: 8 F: 10 20.0% starting CA preserved within 1.0A, 16.0% / 0.7A and 8.0% / 0.5A CC for partial structure against native data = 11.95 % Phases from trace: 0.015 /-0.015 0.457 / 0.660 MPE 88.9 / 91.4 wMPE 88.7 / 90.3 Combined phases: 0.017 /-0.004 0.551 / 0.661 MPE 88.8 / 90.4 wMPE 88.7 / 90.4 ------------------------------------------------------------------------------ Global autotracing cycle 16 Phases from autotracing cycle 8 used as input for final density modification 0.017 /-0.004 0.551 / 0.661 MPE 88.8 / 90.4 wMPE 88.7 / 90.4 = 0.551 for fragment phases 0.015 /-0.021 0.300 / 0.333 MPE 88.9 / 91.9 wMPE 88.8 / 91.6 = 0.300, Contrast = 0.374, Connect. = 0.629 for dens.mod. cycle 1 0.014 /-0.035 0.322 / 0.383 MPE 89.0 / 93.1 wMPE 88.8 / 91.5 = 0.322, Contrast = 0.433, Connect. = 0.665 for dens.mod. cycle 2 0.013 /-0.007 0.339 / 0.384 MPE 89.1 / 90.6 wMPE 88.8 / 92.3 = 0.339, Contrast = 0.458, Connect. = 0.687 for dens.mod. cycle 3 0.014 /-0.008 0.338 / 0.380 MPE 89.0 / 90.8 wMPE 88.8 / 91.5 = 0.338, Contrast = 0.472, Connect. = 0.698 for dens.mod. cycle 4 0.015 / 0.001 0.343 / 0.377 MPE 88.9 / 89.9 wMPE 88.7 / 91.0 = 0.343, Contrast = 0.472, Connect. = 0.707 for dens.mod. cycle 5 0.014 /-0.010 0.342 / 0.373 MPE 89.0 / 90.9 wMPE 88.7 / 91.0 = 0.342, Contrast = 0.456, Connect. = 0.707 for dens.mod. cycle 6 0.015 / 0.001 0.345 / 0.369 MPE 88.9 / 89.9 wMPE 88.6 / 90.8 = 0.345, Contrast = 0.445, Connect. = 0.708 for dens.mod. cycle 7 0.014 /-0.015 0.345 / 0.366 MPE 88.9 / 91.4 wMPE 88.6 / 91.0 = 0.345, Contrast = 0.425, Connect. = 0.703 for dens.mod. cycle 8 0.014 /-0.010 0.346 / 0.363 MPE 88.9 / 90.9 wMPE 88.6 / 90.7 = 0.346, Contrast = 0.412, Connect. = 0.700 for dens.mod. cycle 9 0.014 /-0.031 0.346 / 0.361 MPE 89.0 / 92.8 wMPE 88.6 / 91.2 = 0.346, Contrast = 0.394, Connect. = 0.692 for dens.mod. cycle 10 0.014 /-0.015 0.347 / 0.358 MPE 88.9 / 91.4 wMPE 88.6 / 90.8 = 0.347, Contrast = 0.382, Connect. = 0.688 for dens.mod. cycle 11 0.015 /-0.018 0.347 / 0.356 MPE 88.9 / 91.6 wMPE 88.6 / 91.4 = 0.347, Contrast = 0.367, Connect. = 0.679 for dens.mod. cycle 12 0.015 /-0.015 0.348 / 0.355 MPE 88.9 / 91.4 wMPE 88.6 / 91.1 = 0.348, Contrast = 0.358, Connect. = 0.675 for dens.mod. cycle 13 0.015 /-0.018 0.347 / 0.353 MPE 88.9 / 91.6 wMPE 88.6 / 91.6 = 0.347, Contrast = 0.346, Connect. = 0.667 for dens.mod. cycle 14 0.016 /-0.010 0.348 / 0.352 MPE 88.8 / 90.9 wMPE 88.6 / 91.2 = 0.348, Contrast = 0.341, Connect. = 0.665 for dens.mod. cycle 15 0.016 /-0.010 0.348 / 0.350 MPE 88.8 / 90.9 wMPE 88.6 / 91.6 = 0.348, Contrast = 0.332, Connect. = 0.659 for dens.mod. cycle 16 0.015 /-0.010 0.349 / 0.350 MPE 88.9 / 90.9 wMPE 88.6 / 91.2 = 0.349, Contrast = 0.329, Connect. = 0.657 for dens.mod. cycle 17 0.015 /-0.010 0.348 / 0.348 MPE 88.9 / 90.9 wMPE 88.6 / 91.6 = 0.348, Contrast = 0.321, Connect. = 0.652 for dens.mod. cycle 18 0.015 /-0.012 0.349 / 0.348 MPE 88.9 / 91.1 wMPE 88.7 / 91.3 = 0.349, Contrast = 0.319, Connect. = 0.651 for dens.mod. cycle 19 0.014 /-0.026 0.348 / 0.348 MPE 89.0 / 92.4 wMPE 88.7 / 91.9 = 0.348, Contrast = 0.313, Connect. = 0.648 for dens.mod. cycle 20 Shift from model in .ent: dx= 0.000 dy=-0.042 dz= 0.000 Estimated mean FOM and mapCC as a function of resolution d inf - 3.88 - 3.07 - 2.68 - 2.44 - 2.26 - 2.13 - 2.02 - 1.93 - 1.84 - 1.71 0.647 0.729 0.676 0.640 0.645 0.633 0.695 0.774 0.833 0.913 0.766 0.835 0.806 0.769 0.775 0.759 0.824 0.920 0.962 0.982 N 1845 1873 1859 1806 1923 1788 1900 1848 1841 1769 Estimated mean FOM = 0.718 Pseudo-free CC = 66.73 % Best trace (cycle 8 with CC 14.33%) was saved as shelxe-input.pdb ============================================================================== CPU times required in seconds ----------------------------- 1.1 - Setup, data input and phasing 54.0 - FFTs and peak-searches 101.7 - Sphere of influence 4.7 - Rest of density modification 3302.6 - Alpha-helix search 2043.9 - Tripeptide search 673.4 - Chain tracing 0.0 - NCS analysis 36.2 - B-value refinement for trace 0.5 - Rest of tracing 6.7 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:51:19 Total time: 6225.13 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++