!!index array str "nmr1" !entry.nmr1.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg "N" "N3" 0 1 131072 1 7 0.180100 "H1" "H" 0 1 131072 2 1 0.192100 "H2" "H" 0 1 131072 3 1 0.192100 "H3" "H" 0 1 131072 4 1 0.192100 "CA" "CT" 0 1 131072 5 6 0.036800 "HA" "HP" 0 1 131072 6 1 0.123100 "CB" "CT" 0 1 131072 7 6 -0.028300 "HB2" "HC" 0 1 131072 8 1 0.051500 "HB3" "HC" 0 1 131072 9 1 0.051500 "CG" "C" 0 1 131072 10 6 0.583300 "OD1" "O" 0 1 131072 11 8 -0.574400 "ND2" "N" 0 1 131072 12 7 -0.863400 "HD21" "H" 0 1 131072 13 1 0.409700 "HD22" "H" 0 1 131072 14 1 0.409700 "C" "C" 0 1 131072 15 6 0.616300 "O" "O" 0 1 131072 16 8 -0.572200 "N" "N" 0 2 131072 1 7 -0.516300 "H" "H" 0 2 131072 2 1 0.293600 "CA" "CT" 0 2 131072 3 6 0.039700 "HA" "H1" 0 2 131072 4 1 0.110500 "CB" "CT" 0 2 131072 5 6 0.056000 "HB2" "HC" 0 2 131072 6 1 -0.017300 "HB3" "HC" 0 2 131072 7 1 -0.017300 "CG" "CT" 0 2 131072 8 6 0.013600 "HG2" "HC" 0 2 131072 9 1 -0.042500 "HG3" "HC" 0 2 131072 10 1 -0.042500 "CD" "C" 0 2 131072 11 6 0.805400 "OE1" "O2" 0 2 131072 12 8 -0.818800 "OE2" "O2" 0 2 131072 13 8 -0.818800 "C" "C" 0 2 131072 14 6 0.536600 "O" "O" 0 2 131072 15 8 -0.581900 "N" "N" 0 3 131072 1 7 -0.254800 "CD" "CT" 0 3 131072 2 6 0.019200 "HD2" "H1" 0 3 131072 3 1 0.039100 "HD3" "H1" 0 3 131072 4 1 0.039100 "CG" "CT" 0 3 131072 5 6 0.018900 "HG2" "HC" 0 3 131072 6 1 0.021300 "HG3" "HC" 0 3 131072 7 1 0.021300 "CB" "CT" 0 3 131072 8 6 -0.007000 "HB2" "HC" 0 3 131072 9 1 0.025300 "HB3" "HC" 0 3 131072 10 1 0.025300 "CA" "CT" 0 3 131072 11 6 -0.026600 "HA" "H1" 0 3 131072 12 1 0.064100 "C" "C" 0 3 131072 13 6 0.589600 "O" "O" 0 3 131072 14 8 -0.574800 "N" "N" 0 4 131072 1 7 -0.415700 "H" "H" 0 4 131072 2 1 0.271900 "CA" "CT" 0 4 131072 3 6 -0.087500 "HA" "H1" 0 4 131072 4 1 0.096900 "CB" "CT" 0 4 131072 5 6 0.298500 "HB" "HC" 0 4 131072 6 1 -0.029700 "CG1" "CT" 0 4 131072 7 6 -0.319200 "HG11" "HC" 0 4 131072 8 1 0.079100 "HG12" "HC" 0 4 131072 9 1 0.079100 "HG13" "HC" 0 4 131072 10 1 0.079100 "CG2" "CT" 0 4 131072 11 6 -0.319200 "HG21" "HC" 0 4 131072 12 1 0.079100 "HG22" "HC" 0 4 131072 13 1 0.079100 "HG23" "HC" 0 4 131072 14 1 0.079100 "C" "C" 0 4 131072 15 6 0.597300 "O" "O" 0 4 131072 16 8 -0.567900 "N" "N" 0 5 131072 1 7 -0.415700 "H" "H" 0 5 131072 2 1 0.271900 "CA" "CT" 0 5 131072 3 6 -0.024900 "HA" "H1" 0 5 131072 4 1 0.084300 "CB" "CT" 0 5 131072 5 6 0.211700 "HB2" "H1" 0 5 131072 6 1 0.035200 "HB3" "H1" 0 5 131072 7 1 0.035200 "OG" "OH" 0 5 131072 8 8 -0.654600 "HG" "HO" 0 5 131072 9 1 0.427500 "C" "C" 0 5 131072 10 6 0.597300 "O" "O" 0 5 131072 11 8 -0.567900 "N" "N" 0 6 131072 1 7 -0.415700 "H" "H" 0 6 131072 2 1 0.271900 "CA" "CT" 0 6 131072 3 6 0.042900 "HA" "H1" 0 6 131072 4 1 0.076600 "CB" "CT" 0 6 131072 5 6 -0.079000 "HB2" "H1" 0 6 131072 6 1 0.091000 "HB3" "H1" 0 6 131072 7 1 0.091000 "SG" "S" 0 6 131072 8 16 -0.108100 "C" "C" 0 6 131072 9 6 0.597300 "O" "O" 0 6 131072 10 8 -0.567900 "N" "N" 0 7 131072 1 7 -0.415700 "H" "H" 0 7 131072 2 1 0.271900 "CA" "CT" 0 7 131072 3 6 -0.059700 "HA" "H1" 0 7 131072 4 1 0.086900 "CB" "CT" 0 7 131072 5 6 0.130300 "HB" "HC" 0 7 131072 6 1 0.018700 "CG2" "CT" 0 7 131072 7 6 -0.320400 "HG21" "HC" 0 7 131072 8 1 0.088200 "HG22" "HC" 0 7 131072 9 1 0.088200 "HG23" "HC" 0 7 131072 10 1 0.088200 "CG1" "CT" 0 7 131072 11 6 -0.043000 "HG12" "HC" 0 7 131072 12 1 0.023600 "HG13" "HC" 0 7 131072 13 1 0.023600 "CD1" "CT" 0 7 131072 14 6 -0.066000 "HD11" "HC" 0 7 131072 15 1 0.018600 "HD12" "HC" 0 7 131072 16 1 0.018600 "HD13" "HC" 0 7 131072 17 1 0.018600 "C" "C" 0 7 131072 18 6 0.597300 "O" "O" 0 7 131072 19 8 -0.567900 "N" "N" 0 8 131072 1 7 -0.347900 "H" "H" 0 8 131072 2 1 0.274700 "CA" "CT" 0 8 131072 3 6 -0.263700 "HA" "H1" 0 8 131072 4 1 0.156000 "CB" "CT" 0 8 131072 5 6 -0.000700 "HB2" "HC" 0 8 131072 6 1 0.032700 "HB3" "HC" 0 8 131072 7 1 0.032700 "CG" "CT" 0 8 131072 8 6 0.039000 "HG2" "HC" 0 8 131072 9 1 0.028500 "HG3" "HC" 0 8 131072 10 1 0.028500 "CD" "CT" 0 8 131072 11 6 0.048600 "HD2" "H1" 0 8 131072 12 1 0.068700 "HD3" "H1" 0 8 131072 13 1 0.068700 "NE" "N2" 0 8 131072 14 7 -0.529500 "HE" "H" 0 8 131072 15 1 0.345600 "CZ" "CA" 0 8 131072 16 6 0.807600 "NH1" "N2" 0 8 131072 17 7 -0.862700 "HH11" "H" 0 8 131072 18 1 0.447800 "HH12" "H" 0 8 131072 19 1 0.447800 "NH2" "N2" 0 8 131072 20 7 -0.862700 "HH21" "H" 0 8 131072 21 1 0.447800 "HH22" "H" 0 8 131072 22 1 0.447800 "C" "C" 0 8 131072 23 6 0.734100 "O" "O" 0 8 131072 24 8 -0.589400 "N" "N" 0 9 131072 1 7 -0.415700 "H" "H" 0 9 131072 2 1 0.271900 "CA" "CT" 0 9 131072 3 6 0.014300 "HA" "H1" 0 9 131072 4 1 0.104800 "CB" "CT" 0 9 131072 5 6 -0.204100 "HB2" "HC" 0 9 131072 6 1 0.079700 "HB3" "HC" 0 9 131072 7 1 0.079700 "CG" "C" 0 9 131072 8 6 0.713000 "OD1" "O" 0 9 131072 9 8 -0.593100 "ND2" "N" 0 9 131072 10 7 -0.919100 "HD21" "H" 0 9 131072 11 1 0.419600 "HD22" "H" 0 9 131072 12 1 0.419600 "C" "C" 0 9 131072 13 6 0.597300 "O" "O" 0 9 131072 14 8 -0.567900 "N" "N" 0 10 131072 1 7 -0.415700 "H" "H" 0 10 131072 2 1 0.271900 "CA" "CT" 0 10 131072 3 6 -0.025200 "HA2" "H1" 0 10 131072 4 1 0.069800 "HA3" "H1" 0 10 131072 5 1 0.069800 "C" "C" 0 10 131072 6 6 0.597300 "O" "O" 0 10 131072 7 8 -0.567900 "N" "N" 0 11 131072 1 7 -0.415700 "H" "H" 0 11 131072 2 1 0.271900 "CA" "CT" 0 11 131072 3 6 -0.025200 "HA2" "H1" 0 11 131072 4 1 0.069800 "HA3" "H1" 0 11 131072 5 1 0.069800 "C" "C" 0 11 131072 6 6 0.597300 "O" "O" 0 11 131072 7 8 -0.567900 "N" "N" 0 12 131072 1 7 -0.415700 "H" "H" 0 12 131072 2 1 0.271900 "CA" "CT" 0 12 131072 3 6 -0.059700 "HA" "H1" 0 12 131072 4 1 0.086900 "CB" "CT" 0 12 131072 5 6 0.130300 "HB" "HC" 0 12 131072 6 1 0.018700 "CG2" "CT" 0 12 131072 7 6 -0.320400 "HG21" "HC" 0 12 131072 8 1 0.088200 "HG22" "HC" 0 12 131072 9 1 0.088200 "HG23" "HC" 0 12 131072 10 1 0.088200 "CG1" "CT" 0 12 131072 11 6 -0.043000 "HG12" "HC" 0 12 131072 12 1 0.023600 "HG13" "HC" 0 12 131072 13 1 0.023600 "CD1" "CT" 0 12 131072 14 6 -0.066000 "HD11" "HC" 0 12 131072 15 1 0.018600 "HD12" "HC" 0 12 131072 16 1 0.018600 "HD13" "HC" 0 12 131072 17 1 0.018600 "C" "C" 0 12 131072 18 6 0.597300 "O" "O" 0 12 131072 19 8 -0.567900 "N" "N" 0 13 131072 1 7 -0.415700 "H" "H" 0 13 131072 2 1 0.271900 "CA" "CT" 0 13 131072 3 6 0.042900 "HA" "H1" 0 13 131072 4 1 0.076600 "CB" "CT" 0 13 131072 5 6 -0.079000 "HB2" "H1" 0 13 131072 6 1 0.091000 "HB3" "H1" 0 13 131072 7 1 0.091000 "SG" "S" 0 13 131072 8 16 -0.108100 "C" "C" 0 13 131072 9 6 0.597300 "O" "O" 0 13 131072 10 8 -0.567900 "N" "N" 0 14 131072 1 7 -0.415700 "H" "H" 0 14 131072 2 1 0.271900 "CA" "CT" 0 14 131072 3 6 -0.003100 "HA" "H1" 0 14 131072 4 1 0.085000 "CB" "CT" 0 14 131072 5 6 -0.003600 "HB2" "HC" 0 14 131072 6 1 0.017100 "HB3" "HC" 0 14 131072 7 1 0.017100 "CG" "CT" 0 14 131072 8 6 -0.064500 "HG2" "HC" 0 14 131072 9 1 0.035200 "HG3" "HC" 0 14 131072 10 1 0.035200 "CD" "C" 0 14 131072 11 6 0.695100 "OE1" "O" 0 14 131072 12 8 -0.608600 "NE2" "N" 0 14 131072 13 7 -0.940700 "HE21" "H" 0 14 131072 14 1 0.425100 "HE22" "H" 0 14 131072 15 1 0.425100 "C" "C" 0 14 131072 16 6 0.597300 "O" "O" 0 14 131072 17 8 -0.567900 "N" "N" 0 15 131072 1 7 -0.415700 "H" "H" 0 15 131072 2 1 0.271900 "CA" "CT" 0 15 131072 3 6 -0.001400 "HA" "H1" 0 15 131072 4 1 0.087600 "CB" "CT" 0 15 131072 5 6 -0.015200 "HB2" "HC" 0 15 131072 6 1 0.029500 "HB3" "HC" 0 15 131072 7 1 0.029500 "CG" "CA" 0 15 131072 8 6 -0.001100 "CD1" "CA" 0 15 131072 9 6 -0.190600 "HD1" "HA" 0 15 131072 10 1 0.169900 "CE1" "CA" 0 15 131072 11 6 -0.234100 "HE1" "HA" 0 15 131072 12 1 0.165600 "CZ" "C" 0 15 131072 13 6 0.322600 "OH" "OH" 0 15 131072 14 8 -0.557900 "HH" "HO" 0 15 131072 15 1 0.399200 "CE2" "CA" 0 15 131072 16 6 -0.234100 "HE2" "HA" 0 15 131072 17 1 0.165600 "CD2" "CA" 0 15 131072 18 6 -0.190600 "HD2" "HA" 0 15 131072 19 1 0.169900 "C" "C" 0 15 131072 20 6 0.597300 "O" "O" 0 15 131072 21 8 -0.567900 "N" "N" 0 16 131072 1 7 -0.347900 "H" "H" 0 16 131072 2 1 0.274700 "CA" "CT" 0 16 131072 3 6 -0.263700 "HA" "H1" 0 16 131072 4 1 0.156000 "CB" "CT" 0 16 131072 5 6 -0.000700 "HB2" "HC" 0 16 131072 6 1 0.032700 "HB3" "HC" 0 16 131072 7 1 0.032700 "CG" "CT" 0 16 131072 8 6 0.039000 "HG2" "HC" 0 16 131072 9 1 0.028500 "HG3" "HC" 0 16 131072 10 1 0.028500 "CD" "CT" 0 16 131072 11 6 0.048600 "HD2" "H1" 0 16 131072 12 1 0.068700 "HD3" "H1" 0 16 131072 13 1 0.068700 "NE" "N2" 0 16 131072 14 7 -0.529500 "HE" "H" 0 16 131072 15 1 0.345600 "CZ" "CA" 0 16 131072 16 6 0.807600 "NH1" "N2" 0 16 131072 17 7 -0.862700 "HH11" "H" 0 16 131072 18 1 0.447800 "HH12" "H" 0 16 131072 19 1 0.447800 "NH2" "N2" 0 16 131072 20 7 -0.862700 "HH21" "H" 0 16 131072 21 1 0.447800 "HH22" "H" 0 16 131072 22 1 0.447800 "C" "C" 0 16 131072 23 6 0.734100 "O" "O" 0 16 131072 24 8 -0.589400 "N" "N" 0 17 131072 1 7 -0.415700 "H" "H" 0 17 131072 2 1 0.271900 "CA" "CT" 0 17 131072 3 6 0.042900 "HA" "H1" 0 17 131072 4 1 0.076600 "CB" "CT" 0 17 131072 5 6 -0.079000 "HB2" "H1" 0 17 131072 6 1 0.091000 "HB3" "H1" 0 17 131072 7 1 0.091000 "SG" "S" 0 17 131072 8 16 -0.108100 "C" "C" 0 17 131072 9 6 0.597300 "O" "O" 0 17 131072 10 8 -0.567900 "N" "N" 0 18 131072 1 7 -0.415700 "H" "H" 0 18 131072 2 1 0.271900 "CA" "CT" 0 18 131072 3 6 -0.059700 "HA" "H1" 0 18 131072 4 1 0.086900 "CB" "CT" 0 18 131072 5 6 0.130300 "HB" "HC" 0 18 131072 6 1 0.018700 "CG2" "CT" 0 18 131072 7 6 -0.320400 "HG21" "HC" 0 18 131072 8 1 0.088200 "HG22" "HC" 0 18 131072 9 1 0.088200 "HG23" "HC" 0 18 131072 10 1 0.088200 "CG1" "CT" 0 18 131072 11 6 -0.043000 "HG12" "HC" 0 18 131072 12 1 0.023600 "HG13" "HC" 0 18 131072 13 1 0.023600 "CD1" "CT" 0 18 131072 14 6 -0.066000 "HD11" "HC" 0 18 131072 15 1 0.018600 "HD12" "HC" 0 18 131072 16 1 0.018600 "HD13" "HC" 0 18 131072 17 1 0.018600 "C" "C" 0 18 131072 18 6 0.597300 "O" "O" 0 18 131072 19 8 -0.567900 "N" "N" 0 19 131072 1 7 -0.415700 "H" "H" 0 19 131072 2 1 0.271900 "CA" "CT" 0 19 131072 3 6 -0.025200 "HA2" "H1" 0 19 131072 4 1 0.069800 "HA3" "H1" 0 19 131072 5 1 0.069800 "C" "C" 0 19 131072 6 6 0.597300 "O" "O" 0 19 131072 7 8 -0.567900 "N" "N" 0 20 131072 1 7 -0.415700 "H" "H" 0 20 131072 2 1 0.271900 "CA" "CT" 0 20 131072 3 6 -0.051800 "HA" "H1" 0 20 131072 4 1 0.092200 "CB" "CT" 0 20 131072 5 6 -0.110200 "HB2" "HC" 0 20 131072 6 1 0.045700 "HB3" "HC" 0 20 131072 7 1 0.045700 "CG" "CT" 0 20 131072 8 6 0.353100 "HG" "HC" 0 20 131072 9 1 -0.036100 "CD1" "CT" 0 20 131072 10 6 -0.412100 "HD11" "HC" 0 20 131072 11 1 0.100000 "HD12" "HC" 0 20 131072 12 1 0.100000 "HD13" "HC" 0 20 131072 13 1 0.100000 "CD2" "CT" 0 20 131072 14 6 -0.412100 "HD21" "HC" 0 20 131072 15 1 0.100000 "HD22" "HC" 0 20 131072 16 1 0.100000 "HD23" "HC" 0 20 131072 17 1 0.100000 "C" "C" 0 20 131072 18 6 0.597300 "O" "O" 0 20 131072 19 8 -0.567900 "N" "N" 0 21 131072 1 7 -0.347900 "H" "H" 0 21 131072 2 1 0.274700 "CA" "CT" 0 21 131072 3 6 -0.263700 "HA" "H1" 0 21 131072 4 1 0.156000 "CB" "CT" 0 21 131072 5 6 -0.000700 "HB2" "HC" 0 21 131072 6 1 0.032700 "HB3" "HC" 0 21 131072 7 1 0.032700 "CG" "CT" 0 21 131072 8 6 0.039000 "HG2" "HC" 0 21 131072 9 1 0.028500 "HG3" "HC" 0 21 131072 10 1 0.028500 "CD" "CT" 0 21 131072 11 6 0.048600 "HD2" "H1" 0 21 131072 12 1 0.068700 "HD3" "H1" 0 21 131072 13 1 0.068700 "NE" "N2" 0 21 131072 14 7 -0.529500 "HE" "H" 0 21 131072 15 1 0.345600 "CZ" "CA" 0 21 131072 16 6 0.807600 "NH1" "N2" 0 21 131072 17 7 -0.862700 "HH11" "H" 0 21 131072 18 1 0.447800 "HH12" "H" 0 21 131072 19 1 0.447800 "NH2" "N2" 0 21 131072 20 7 -0.862700 "HH21" "H" 0 21 131072 21 1 0.447800 "HH22" "H" 0 21 131072 22 1 0.447800 "C" "C" 0 21 131072 23 6 0.734100 "O" "O" 0 21 131072 24 8 -0.589400 "N" "N" 0 22 131072 1 7 -0.415700 "H" "H" 0 22 131072 2 1 0.271900 "CA" "CT" 0 22 131072 3 6 -0.058100 "HA" "H1" 0 22 131072 4 1 0.136000 "CB" "CT" 0 22 131072 5 6 -0.007400 "HB2" "HC" 0 22 131072 6 1 0.036700 "HB3" "HC" 0 22 131072 7 1 0.036700 "CG" "CC" 0 22 131072 8 6 0.186800 "ND1" "NB" 0 22 131072 9 7 -0.543200 "CE1" "CR" 0 22 131072 10 6 0.163500 "HE1" "H5" 0 22 131072 11 1 0.143500 "NE2" "NA" 0 22 131072 12 7 -0.279500 "HE2" "H" 0 22 131072 13 1 0.333900 "CD2" "CW" 0 22 131072 14 6 -0.220700 "HD2" "H4" 0 22 131072 15 1 0.186200 "C" "C" 0 22 131072 16 6 0.597300 "O" "O" 0 22 131072 17 8 -0.567900 "N" "N" 0 23 131072 1 7 -0.347900 "H" "H" 0 23 131072 2 1 0.274700 "CA" "CT" 0 23 131072 3 6 -0.240000 "HA" "H1" 0 23 131072 4 1 0.142600 "CB" "CT" 0 23 131072 5 6 -0.009400 "HB2" "HC" 0 23 131072 6 1 0.036200 "HB3" "HC" 0 23 131072 7 1 0.036200 "CG" "CT" 0 23 131072 8 6 0.018700 "HG2" "HC" 0 23 131072 9 1 0.010300 "HG3" "HC" 0 23 131072 10 1 0.010300 "CD" "CT" 0 23 131072 11 6 -0.047900 "HD2" "HC" 0 23 131072 12 1 0.062100 "HD3" "HC" 0 23 131072 13 1 0.062100 "CE" "CT" 0 23 131072 14 6 -0.014300 "HE2" "HP" 0 23 131072 15 1 0.113500 "HE3" "HP" 0 23 131072 16 1 0.113500 "NZ" "N3" 0 23 131072 17 7 -0.385400 "HZ1" "H" 0 23 131072 18 1 0.340000 "HZ2" "H" 0 23 131072 19 1 0.340000 "HZ3" "H" 0 23 131072 20 1 0.340000 "C" "C" 0 23 131072 21 6 0.734100 "O" "O" 0 23 131072 22 8 -0.589400 "N" "N" 0 24 131072 1 7 -0.415700 "H" "H" 0 24 131072 2 1 0.271900 "CA" "CT" 0 24 131072 3 6 -0.059700 "HA" "H1" 0 24 131072 4 1 0.086900 "CB" "CT" 0 24 131072 5 6 0.130300 "HB" "HC" 0 24 131072 6 1 0.018700 "CG2" "CT" 0 24 131072 7 6 -0.320400 "HG21" "HC" 0 24 131072 8 1 0.088200 "HG22" "HC" 0 24 131072 9 1 0.088200 "HG23" "HC" 0 24 131072 10 1 0.088200 "CG1" "CT" 0 24 131072 11 6 -0.043000 "HG12" "HC" 0 24 131072 12 1 0.023600 "HG13" "HC" 0 24 131072 13 1 0.023600 "CD1" "CT" 0 24 131072 14 6 -0.066000 "HD11" "HC" 0 24 131072 15 1 0.018600 "HD12" "HC" 0 24 131072 16 1 0.018600 "HD13" "HC" 0 24 131072 17 1 0.018600 "C" "C" 0 24 131072 18 6 0.597300 "O" "O" 0 24 131072 19 8 -0.567900 "N" "N" 0 25 131072 1 7 -0.415700 "H" "H" 0 25 131072 2 1 0.271900 "CA" "CT" 0 25 131072 3 6 -0.025200 "HA2" "H1" 0 25 131072 4 1 0.069800 "HA3" "H1" 0 25 131072 5 1 0.069800 "C" "C" 0 25 131072 6 6 0.597300 "O" "O" 0 25 131072 7 8 -0.567900 "N" "N" 0 26 131072 1 7 -0.415700 "H" "H" 0 26 131072 2 1 0.271900 "CA" "CT" 0 26 131072 3 6 -0.038900 "HA" "H1" 0 26 131072 4 1 0.100700 "CB" "CT" 0 26 131072 5 6 0.365400 "HB" "H1" 0 26 131072 6 1 0.004300 "CG2" "CT" 0 26 131072 7 6 -0.243800 "HG21" "HC" 0 26 131072 8 1 0.064200 "HG22" "HC" 0 26 131072 9 1 0.064200 "HG23" "HC" 0 26 131072 10 1 0.064200 "OG1" "OH" 0 26 131072 11 8 -0.676100 "HG1" "HO" 0 26 131072 12 1 0.410200 "C" "C" 0 26 131072 13 6 0.597300 "O" "O" 0 26 131072 14 8 -0.567900 "N" "N" 0 27 131072 1 7 -0.415700 "H" "H" 0 27 131072 2 1 0.271900 "CA" "CT" 0 27 131072 3 6 0.042900 "HA" "H1" 0 27 131072 4 1 0.076600 "CB" "CT" 0 27 131072 5 6 -0.079000 "HB2" "H1" 0 27 131072 6 1 0.091000 "HB3" "H1" 0 27 131072 7 1 0.091000 "SG" "S" 0 27 131072 8 16 -0.108100 "C" "C" 0 27 131072 9 6 0.597300 "O" "O" 0 27 131072 10 8 -0.567900 "N" "N" 0 28 131072 1 7 -0.415700 "H" "H" 0 28 131072 2 1 0.271900 "CA" "CT" 0 28 131072 3 6 -0.025200 "HA2" "H1" 0 28 131072 4 1 0.069800 "HA3" "H1" 0 28 131072 5 1 0.069800 "C" "C" 0 28 131072 6 6 0.597300 "O" "O" 0 28 131072 7 8 -0.567900 "N" "N" 0 29 131072 1 7 -0.415700 "H" "H" 0 29 131072 2 1 0.271900 "CA" "CT" 0 29 131072 3 6 -0.024900 "HA" "H1" 0 29 131072 4 1 0.084300 "CB" "CT" 0 29 131072 5 6 0.211700 "HB2" "H1" 0 29 131072 6 1 0.035200 "HB3" "H1" 0 29 131072 7 1 0.035200 "OG" "OH" 0 29 131072 8 8 -0.654600 "HG" "HO" 0 29 131072 9 1 0.427500 "C" "C" 0 29 131072 10 6 0.597300 "O" "O" 0 29 131072 11 8 -0.567900 "N" "N" 0 30 131072 1 7 -0.254800 "CD" "CT" 0 30 131072 2 6 0.019200 "HD2" "H1" 0 30 131072 3 1 0.039100 "HD3" "H1" 0 30 131072 4 1 0.039100 "CG" "CT" 0 30 131072 5 6 0.018900 "HG2" "HC" 0 30 131072 6 1 0.021300 "HG3" "HC" 0 30 131072 7 1 0.021300 "CB" "CT" 0 30 131072 8 6 -0.007000 "HB2" "HC" 0 30 131072 9 1 0.025300 "HB3" "HC" 0 30 131072 10 1 0.025300 "CA" "CT" 0 30 131072 11 6 -0.026600 "HA" "H1" 0 30 131072 12 1 0.064100 "C" "C" 0 30 131072 13 6 0.589600 "O" "O" 0 30 131072 14 8 -0.574800 "N" "N" 0 31 131072 1 7 -0.415700 "H" "H" 0 31 131072 2 1 0.271900 "CA" "CT" 0 31 131072 3 6 -0.002400 "HA" "H1" 0 31 131072 4 1 0.097800 "CB" "CT" 0 31 131072 5 6 -0.034300 "HB2" "HC" 0 31 131072 6 1 0.029500 "HB3" "HC" 0 31 131072 7 1 0.029500 "CG" "CA" 0 31 131072 8 6 0.011800 "CD1" "CA" 0 31 131072 9 6 -0.125600 "HD1" "HA" 0 31 131072 10 1 0.133000 "CE1" "CA" 0 31 131072 11 6 -0.170400 "HE1" "HA" 0 31 131072 12 1 0.143000 "CZ" "CA" 0 31 131072 13 6 -0.107200 "HZ" "HA" 0 31 131072 14 1 0.129700 "CE2" "CA" 0 31 131072 15 6 -0.170400 "HE2" "HA" 0 31 131072 16 1 0.143000 "CD2" "CA" 0 31 131072 17 6 -0.125600 "HD2" "HA" 0 31 131072 18 1 0.133000 "C" "C" 0 31 131072 19 6 0.597300 "O" "O" 0 31 131072 20 8 -0.567900 "N" "N" 0 32 131072 1 7 -0.347900 "H" "H" 0 32 131072 2 1 0.274700 "CA" "CT" 0 32 131072 3 6 -0.240000 "HA" "H1" 0 32 131072 4 1 0.142600 "CB" "CT" 0 32 131072 5 6 -0.009400 "HB2" "HC" 0 32 131072 6 1 0.036200 "HB3" "HC" 0 32 131072 7 1 0.036200 "CG" "CT" 0 32 131072 8 6 0.018700 "HG2" "HC" 0 32 131072 9 1 0.010300 "HG3" "HC" 0 32 131072 10 1 0.010300 "CD" "CT" 0 32 131072 11 6 -0.047900 "HD2" "HC" 0 32 131072 12 1 0.062100 "HD3" "HC" 0 32 131072 13 1 0.062100 "CE" "CT" 0 32 131072 14 6 -0.014300 "HE2" "HP" 0 32 131072 15 1 0.113500 "HE3" "HP" 0 32 131072 16 1 0.113500 "NZ" "N3" 0 32 131072 17 7 -0.385400 "HZ1" "H" 0 32 131072 18 1 0.340000 "HZ2" "H" 0 32 131072 19 1 0.340000 "HZ3" "H" 0 32 131072 20 1 0.340000 "C" "C" 0 32 131072 21 6 0.734100 "O" "O" 0 32 131072 22 8 -0.589400 "N" "N" 0 33 131072 1 7 -0.415700 "H" "H" 0 33 131072 2 1 0.271900 "CA" "CT" 0 33 131072 3 6 0.042900 "HA" "H1" 0 33 131072 4 1 0.076600 "CB" "CT" 0 33 131072 5 6 -0.079000 "HB2" "H1" 0 33 131072 6 1 0.091000 "HB3" "H1" 0 33 131072 7 1 0.091000 "SG" "S" 0 33 131072 8 16 -0.108100 "C" "C" 0 33 131072 9 6 0.597300 "O" "O" 0 33 131072 10 8 -0.567900 "N" "N" 0 34 131072 1 7 -0.415700 "H" "H" 0 34 131072 2 1 0.271900 "CA" "CT" 0 34 131072 3 6 0.042900 "HA" "H1" 0 34 131072 4 1 0.076600 "CB" "CT" 0 34 131072 5 6 -0.079000 "HB2" "H1" 0 34 131072 6 1 0.091000 "HB3" "H1" 0 34 131072 7 1 0.091000 "SG" "S" 0 34 131072 8 16 -0.108100 "C" "C" 0 34 131072 9 6 0.597300 "O" "O" 0 34 131072 10 8 -0.567900 "N" "N" 0 35 131072 1 7 -0.348100 "H" "H" 0 35 131072 2 1 0.276400 "CA" "CT" 0 35 131072 3 6 -0.290300 "HA" "H1" 0 35 131072 4 1 0.143800 "CB" "CT" 0 35 131072 5 6 -0.053800 "HB2" "HC" 0 35 131072 6 1 0.048200 "HB3" "HC" 0 35 131072 7 1 0.048200 "CG" "CT" 0 35 131072 8 6 0.022700 "HG2" "HC" 0 35 131072 9 1 0.013400 "HG3" "HC" 0 35 131072 10 1 0.013400 "CD" "CT" 0 35 131072 11 6 -0.039200 "HD2" "HC" 0 35 131072 12 1 0.061100 "HD3" "HC" 0 35 131072 13 1 0.061100 "CE" "CT" 0 35 131072 14 6 -0.017600 "HE2" "HP" 0 35 131072 15 1 0.112100 "HE3" "HP" 0 35 131072 16 1 0.112100 "NZ" "N3" 0 35 131072 17 7 -0.374100 "HZ1" "H" 0 35 131072 18 1 0.337400 "HZ2" "H" 0 35 131072 19 1 0.337400 "HZ3" "H" 0 35 131072 20 1 0.337400 "C" "C" 0 35 131072 21 6 0.848800 "O" "O2" 0 35 131072 22 8 -0.825200 "OXT" "O2" 0 35 131072 23 8 -0.825200 !entry.nmr1.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg "N" "N3" 0 -1 0.0 "H1" "H" 0 -1 0.0 "H2" "H" 0 -1 0.0 "H3" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "HP" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "C" 0 -1 0.0 "OD1" "O" 0 -1 0.0 "ND2" "N" 0 -1 0.0 "HD21" "H" 0 -1 0.0 "HD22" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "C" 0 -1 0.0 "OE1" "O2" 0 -1 0.0 "OE2" "O2" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "H1" 0 -1 0.0 "HD3" "H1" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB" "HC" 0 -1 0.0 "CG1" "CT" 0 -1 0.0 "HG11" "HC" 0 -1 0.0 "HG12" "HC" 0 -1 0.0 "HG13" "HC" 0 -1 0.0 "CG2" "CT" 0 -1 0.0 "HG21" "HC" 0 -1 0.0 "HG22" "HC" 0 -1 0.0 "HG23" "HC" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "OG" "OH" 0 -1 0.0 "HG" "HO" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "SG" "S" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB" "HC" 0 -1 0.0 "CG2" "CT" 0 -1 0.0 "HG21" "HC" 0 -1 0.0 "HG22" "HC" 0 -1 0.0 "HG23" "HC" 0 -1 0.0 "CG1" "CT" 0 -1 0.0 "HG12" "HC" 0 -1 0.0 "HG13" "HC" 0 -1 0.0 "CD1" "CT" 0 -1 0.0 "HD11" "HC" 0 -1 0.0 "HD12" "HC" 0 -1 0.0 "HD13" "HC" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "H1" 0 -1 0.0 "HD3" "H1" 0 -1 0.0 "NE" "N2" 0 -1 0.0 "HE" "H" 0 -1 0.0 "CZ" "CA" 0 -1 0.0 "NH1" "N2" 0 -1 0.0 "HH11" "H" 0 -1 0.0 "HH12" "H" 0 -1 0.0 "NH2" "N2" 0 -1 0.0 "HH21" "H" 0 -1 0.0 "HH22" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "C" 0 -1 0.0 "OD1" "O" 0 -1 0.0 "ND2" "N" 0 -1 0.0 "HD21" "H" 0 -1 0.0 "HD22" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA2" "H1" 0 -1 0.0 "HA3" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA2" "H1" 0 -1 0.0 "HA3" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB" "HC" 0 -1 0.0 "CG2" "CT" 0 -1 0.0 "HG21" "HC" 0 -1 0.0 "HG22" "HC" 0 -1 0.0 "HG23" "HC" 0 -1 0.0 "CG1" "CT" 0 -1 0.0 "HG12" "HC" 0 -1 0.0 "HG13" "HC" 0 -1 0.0 "CD1" "CT" 0 -1 0.0 "HD11" "HC" 0 -1 0.0 "HD12" "HC" 0 -1 0.0 "HD13" "HC" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "SG" "S" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "C" 0 -1 0.0 "OE1" "O" 0 -1 0.0 "NE2" "N" 0 -1 0.0 "HE21" "H" 0 -1 0.0 "HE22" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CA" 0 -1 0.0 "CD1" "CA" 0 -1 0.0 "HD1" "HA" 0 -1 0.0 "CE1" "CA" 0 -1 0.0 "HE1" "HA" 0 -1 0.0 "CZ" "C" 0 -1 0.0 "OH" "OH" 0 -1 0.0 "HH" "HO" 0 -1 0.0 "CE2" "CA" 0 -1 0.0 "HE2" "HA" 0 -1 0.0 "CD2" "CA" 0 -1 0.0 "HD2" "HA" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "H1" 0 -1 0.0 "HD3" "H1" 0 -1 0.0 "NE" "N2" 0 -1 0.0 "HE" "H" 0 -1 0.0 "CZ" "CA" 0 -1 0.0 "NH1" "N2" 0 -1 0.0 "HH11" "H" 0 -1 0.0 "HH12" "H" 0 -1 0.0 "NH2" "N2" 0 -1 0.0 "HH21" "H" 0 -1 0.0 "HH22" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "SG" "S" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB" "HC" 0 -1 0.0 "CG2" "CT" 0 -1 0.0 "HG21" "HC" 0 -1 0.0 "HG22" "HC" 0 -1 0.0 "HG23" "HC" 0 -1 0.0 "CG1" "CT" 0 -1 0.0 "HG12" "HC" 0 -1 0.0 "HG13" "HC" 0 -1 0.0 "CD1" "CT" 0 -1 0.0 "HD11" "HC" 0 -1 0.0 "HD12" "HC" 0 -1 0.0 "HD13" "HC" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA2" "H1" 0 -1 0.0 "HA3" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG" "HC" 0 -1 0.0 "CD1" "CT" 0 -1 0.0 "HD11" "HC" 0 -1 0.0 "HD12" "HC" 0 -1 0.0 "HD13" "HC" 0 -1 0.0 "CD2" "CT" 0 -1 0.0 "HD21" "HC" 0 -1 0.0 "HD22" "HC" 0 -1 0.0 "HD23" "HC" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "H1" 0 -1 0.0 "HD3" "H1" 0 -1 0.0 "NE" "N2" 0 -1 0.0 "HE" "H" 0 -1 0.0 "CZ" "CA" 0 -1 0.0 "NH1" "N2" 0 -1 0.0 "HH11" "H" 0 -1 0.0 "HH12" "H" 0 -1 0.0 "NH2" "N2" 0 -1 0.0 "HH21" "H" 0 -1 0.0 "HH22" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CC" 0 -1 0.0 "ND1" "NB" 0 -1 0.0 "CE1" "CR" 0 -1 0.0 "HE1" "H5" 0 -1 0.0 "NE2" "NA" 0 -1 0.0 "HE2" "H" 0 -1 0.0 "CD2" "CW" 0 -1 0.0 "HD2" "H4" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "HC" 0 -1 0.0 "HD3" "HC" 0 -1 0.0 "CE" "CT" 0 -1 0.0 "HE2" "HP" 0 -1 0.0 "HE3" "HP" 0 -1 0.0 "NZ" "N3" 0 -1 0.0 "HZ1" "H" 0 -1 0.0 "HZ2" "H" 0 -1 0.0 "HZ3" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB" "HC" 0 -1 0.0 "CG2" "CT" 0 -1 0.0 "HG21" "HC" 0 -1 0.0 "HG22" "HC" 0 -1 0.0 "HG23" "HC" 0 -1 0.0 "CG1" "CT" 0 -1 0.0 "HG12" "HC" 0 -1 0.0 "HG13" "HC" 0 -1 0.0 "CD1" "CT" 0 -1 0.0 "HD11" "HC" 0 -1 0.0 "HD12" "HC" 0 -1 0.0 "HD13" "HC" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA2" "H1" 0 -1 0.0 "HA3" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB" "H1" 0 -1 0.0 "CG2" "CT" 0 -1 0.0 "HG21" "HC" 0 -1 0.0 "HG22" "HC" 0 -1 0.0 "HG23" "HC" 0 -1 0.0 "OG1" "OH" 0 -1 0.0 "HG1" "HO" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "SG" "S" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA2" "H1" 0 -1 0.0 "HA3" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "OG" "OH" 0 -1 0.0 "HG" "HO" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "H1" 0 -1 0.0 "HD3" "H1" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CA" 0 -1 0.0 "CD1" "CA" 0 -1 0.0 "HD1" "HA" 0 -1 0.0 "CE1" "CA" 0 -1 0.0 "HE1" "HA" 0 -1 0.0 "CZ" "CA" 0 -1 0.0 "HZ" "HA" 0 -1 0.0 "CE2" "CA" 0 -1 0.0 "HE2" "HA" 0 -1 0.0 "CD2" "CA" 0 -1 0.0 "HD2" "HA" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "HC" 0 -1 0.0 "HD3" "HC" 0 -1 0.0 "CE" "CT" 0 -1 0.0 "HE2" "HP" 0 -1 0.0 "HE3" "HP" 0 -1 0.0 "NZ" "N3" 0 -1 0.0 "HZ1" "H" 0 -1 0.0 "HZ2" "H" 0 -1 0.0 "HZ3" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "SG" "S" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "H1" 0 -1 0.0 "HB3" "H1" 0 -1 0.0 "SG" "S" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O" 0 -1 0.0 "N" "N" 0 -1 0.0 "H" "H" 0 -1 0.0 "CA" "CT" 0 -1 0.0 "HA" "H1" 0 -1 0.0 "CB" "CT" 0 -1 0.0 "HB2" "HC" 0 -1 0.0 "HB3" "HC" 0 -1 0.0 "CG" "CT" 0 -1 0.0 "HG2" "HC" 0 -1 0.0 "HG3" "HC" 0 -1 0.0 "CD" "CT" 0 -1 0.0 "HD2" "HC" 0 -1 0.0 "HD3" "HC" 0 -1 0.0 "CE" "CT" 0 -1 0.0 "HE2" "HP" 0 -1 0.0 "HE3" "HP" 0 -1 0.0 "NZ" "N3" 0 -1 0.0 "HZ1" "H" 0 -1 0.0 "HZ2" "H" 0 -1 0.0 "HZ3" "H" 0 -1 0.0 "C" "C" 0 -1 0.0 "O" "O2" 0 -1 0.0 "OXT" "O2" 0 -1 0.0 !entry.nmr1.unit.boundbox array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.nmr1.unit.childsequence single int 36 !entry.nmr1.unit.connect array int 0 0 !entry.nmr1.unit.connectivity table int atom1x int atom2x int flags 15 16 1 15 17 1 12 13 1 12 14 1 10 11 1 10 12 1 7 8 1 7 9 1 7 10 1 5 6 1 5 7 1 5 15 1 1 2 1 1 3 1 1 4 1 1 5 1 30 31 1 30 32 1 27 28 1 27 29 1 24 25 1 24 26 1 24 27 1 21 22 1 21 23 1 21 24 1 19 20 1 19 21 1 19 30 1 17 18 1 17 19 1 44 45 1 44 46 1 42 43 1 42 44 1 39 40 1 39 41 1 39 42 1 36 37 1 36 38 1 36 39 1 33 34 1 33 35 1 33 36 1 32 33 1 32 42 1 60 61 1 60 62 1 56 57 1 56 58 1 56 59 1 52 53 1 52 54 1 52 55 1 50 51 1 50 52 1 50 56 1 48 49 1 48 50 1 48 60 1 46 47 1 46 48 1 71 72 1 71 73 1 69 70 1 66 67 1 66 68 1 66 69 1 64 65 1 64 66 1 64 71 1 62 63 1 62 64 1 81 82 1 81 83 1 80 494 1 77 78 1 77 79 1 77 80 1 75 76 1 75 77 1 75 81 1 73 74 1 73 75 1 100 101 1 100 102 1 96 97 1 96 98 1 96 99 1 93 94 1 93 95 1 93 96 1 89 90 1 89 91 1 89 92 1 87 88 1 87 89 1 87 93 1 85 86 1 85 87 1 85 100 1 83 84 1 83 85 1 124 125 1 124 126 1 121 122 1 121 123 1 118 119 1 118 120 1 117 118 1 117 121 1 115 116 1 115 117 1 112 113 1 112 114 1 112 115 1 109 110 1 109 111 1 109 112 1 106 107 1 106 108 1 106 109 1 104 105 1 104 106 1 104 124 1 102 103 1 102 104 1 138 139 1 138 140 1 135 136 1 135 137 1 133 134 1 133 135 1 130 131 1 130 132 1 130 133 1 128 129 1 128 130 1 128 138 1 126 127 1 126 128 1 145 146 1 145 147 1 142 143 1 142 144 1 142 145 1 140 141 1 140 142 1 152 153 1 152 154 1 149 150 1 149 151 1 149 152 1 147 148 1 147 149 1 171 172 1 171 173 1 167 168 1 167 169 1 167 170 1 164 165 1 164 166 1 164 167 1 160 161 1 160 162 1 160 163 1 158 159 1 158 160 1 158 164 1 156 157 1 156 158 1 156 171 1 154 155 1 154 156 1 181 182 1 181 183 1 180 410 1 177 178 1 177 179 1 177 180 1 175 176 1 175 177 1 175 181 1 173 174 1 173 175 1 198 199 1 198 200 1 195 196 1 195 197 1 193 194 1 193 195 1 190 191 1 190 192 1 190 193 1 187 188 1 187 189 1 187 190 1 185 186 1 185 187 1 185 198 1 183 184 1 183 185 1 219 220 1 219 221 1 217 218 1 215 216 1 215 217 1 213 214 1 212 213 1 212 215 1 210 211 1 210 212 1 208 209 1 208 210 1 207 208 1 207 217 1 204 205 1 204 206 1 204 207 1 202 203 1 202 204 1 202 219 1 200 201 1 200 202 1 243 244 1 243 245 1 240 241 1 240 242 1 237 238 1 237 239 1 236 237 1 236 240 1 234 235 1 234 236 1 231 232 1 231 233 1 231 234 1 228 229 1 228 230 1 228 231 1 225 226 1 225 227 1 225 228 1 223 224 1 223 225 1 223 243 1 221 222 1 221 223 1 253 254 1 253 255 1 252 504 1 249 250 1 249 251 1 249 252 1 247 248 1 247 249 1 247 253 1 245 246 1 245 247 1 272 273 1 272 274 1 268 269 1 268 270 1 268 271 1 265 266 1 265 267 1 265 268 1 261 262 1 261 263 1 261 264 1 259 260 1 259 261 1 259 265 1 257 258 1 257 259 1 257 272 1 255 256 1 255 257 1 279 280 1 279 281 1 276 277 1 276 278 1 276 279 1 274 275 1 274 276 1 298 299 1 298 300 1 294 295 1 294 296 1 294 297 1 290 291 1 290 292 1 290 293 1 288 289 1 288 290 1 288 294 1 285 286 1 285 287 1 285 288 1 283 284 1 283 285 1 283 298 1 281 282 1 281 283 1 322 323 1 322 324 1 319 320 1 319 321 1 316 317 1 316 318 1 315 316 1 315 319 1 313 314 1 313 315 1 310 311 1 310 312 1 310 313 1 307 308 1 307 309 1 307 310 1 304 305 1 304 306 1 304 307 1 302 303 1 302 304 1 302 322 1 300 301 1 300 302 1 339 340 1 339 341 1 337 338 1 335 336 1 335 337 1 333 334 1 333 335 1 332 333 1 331 332 1 331 337 1 328 329 1 328 330 1 328 331 1 326 327 1 326 328 1 326 339 1 324 325 1 324 326 1 361 362 1 361 363 1 357 358 1 357 359 1 357 360 1 354 355 1 354 356 1 354 357 1 351 352 1 351 353 1 351 354 1 348 349 1 348 350 1 348 351 1 345 346 1 345 347 1 345 348 1 343 344 1 343 345 1 343 361 1 341 342 1 341 343 1 380 381 1 380 382 1 376 377 1 376 378 1 376 379 1 373 374 1 373 375 1 373 376 1 369 370 1 369 371 1 369 372 1 367 368 1 367 369 1 367 373 1 365 366 1 365 367 1 365 380 1 363 364 1 363 365 1 387 388 1 387 389 1 384 385 1 384 386 1 384 387 1 382 383 1 382 384 1 401 402 1 401 403 1 399 400 1 395 396 1 395 397 1 395 398 1 393 394 1 393 395 1 393 399 1 391 392 1 391 393 1 391 401 1 389 390 1 389 391 1 411 412 1 411 413 1 407 408 1 407 409 1 407 410 1 405 406 1 405 407 1 405 411 1 403 404 1 403 405 1 418 419 1 418 420 1 415 416 1 415 417 1 415 418 1 413 414 1 413 415 1 429 430 1 429 431 1 427 428 1 424 425 1 424 426 1 424 427 1 422 423 1 422 424 1 422 429 1 420 421 1 420 422 1 443 444 1 443 445 1 441 442 1 441 443 1 438 439 1 438 440 1 438 441 1 435 436 1 435 437 1 435 438 1 432 433 1 432 434 1 432 435 1 431 432 1 431 441 1 463 464 1 463 465 1 461 462 1 459 460 1 459 461 1 457 458 1 457 459 1 455 456 1 455 457 1 453 454 1 453 455 1 452 453 1 452 461 1 449 450 1 449 451 1 449 452 1 447 448 1 447 449 1 447 463 1 445 446 1 445 447 1 485 486 1 485 487 1 481 482 1 481 483 1 481 484 1 478 479 1 478 480 1 478 481 1 475 476 1 475 477 1 475 478 1 472 473 1 472 474 1 472 475 1 469 470 1 469 471 1 469 472 1 467 468 1 467 469 1 467 485 1 465 466 1 465 467 1 495 496 1 495 497 1 491 492 1 491 493 1 491 494 1 489 490 1 489 491 1 489 495 1 487 488 1 487 489 1 505 506 1 505 507 1 501 502 1 501 503 1 501 504 1 499 500 1 499 501 1 499 505 1 497 498 1 497 499 1 527 528 1 527 529 1 523 524 1 523 525 1 523 526 1 520 521 1 520 522 1 520 523 1 517 518 1 517 519 1 517 520 1 514 515 1 514 516 1 514 517 1 511 512 1 511 513 1 511 514 1 509 510 1 509 511 1 509 527 1 507 508 1 507 509 1 !entry.nmr1.unit.hierarchy table str abovetype int abovex str belowtype int belowx "U" 0 "R" 1 "R" 1 "A" 16 "R" 1 "A" 15 "R" 1 "A" 14 "R" 1 "A" 13 "R" 1 "A" 12 "R" 1 "A" 11 "R" 1 "A" 10 "R" 1 "A" 9 "R" 1 "A" 8 "R" 1 "A" 7 "R" 1 "A" 6 "R" 1 "A" 5 "R" 1 "A" 4 "R" 1 "A" 3 "R" 1 "A" 2 "R" 1 "A" 1 "U" 0 "R" 2 "R" 2 "A" 31 "R" 2 "A" 30 "R" 2 "A" 29 "R" 2 "A" 28 "R" 2 "A" 27 "R" 2 "A" 26 "R" 2 "A" 25 "R" 2 "A" 24 "R" 2 "A" 23 "R" 2 "A" 22 "R" 2 "A" 21 "R" 2 "A" 20 "R" 2 "A" 19 "R" 2 "A" 18 "R" 2 "A" 17 "U" 0 "R" 3 "R" 3 "A" 45 "R" 3 "A" 44 "R" 3 "A" 43 "R" 3 "A" 42 "R" 3 "A" 41 "R" 3 "A" 40 "R" 3 "A" 39 "R" 3 "A" 38 "R" 3 "A" 37 "R" 3 "A" 36 "R" 3 "A" 35 "R" 3 "A" 34 "R" 3 "A" 33 "R" 3 "A" 32 "U" 0 "R" 4 "R" 4 "A" 61 "R" 4 "A" 60 "R" 4 "A" 59 "R" 4 "A" 58 "R" 4 "A" 57 "R" 4 "A" 56 "R" 4 "A" 55 "R" 4 "A" 54 "R" 4 "A" 53 "R" 4 "A" 52 "R" 4 "A" 51 "R" 4 "A" 50 "R" 4 "A" 49 "R" 4 "A" 48 "R" 4 "A" 47 "R" 4 "A" 46 "U" 0 "R" 5 "R" 5 "A" 72 "R" 5 "A" 71 "R" 5 "A" 70 "R" 5 "A" 69 "R" 5 "A" 68 "R" 5 "A" 67 "R" 5 "A" 66 "R" 5 "A" 65 "R" 5 "A" 64 "R" 5 "A" 63 "R" 5 "A" 62 "U" 0 "R" 6 "R" 6 "A" 82 "R" 6 "A" 81 "R" 6 "A" 80 "R" 6 "A" 79 "R" 6 "A" 78 "R" 6 "A" 77 "R" 6 "A" 76 "R" 6 "A" 75 "R" 6 "A" 74 "R" 6 "A" 73 "U" 0 "R" 7 "R" 7 "A" 101 "R" 7 "A" 100 "R" 7 "A" 99 "R" 7 "A" 98 "R" 7 "A" 97 "R" 7 "A" 96 "R" 7 "A" 95 "R" 7 "A" 94 "R" 7 "A" 93 "R" 7 "A" 92 "R" 7 "A" 91 "R" 7 "A" 90 "R" 7 "A" 89 "R" 7 "A" 88 "R" 7 "A" 87 "R" 7 "A" 86 "R" 7 "A" 85 "R" 7 "A" 84 "R" 7 "A" 83 "U" 0 "R" 8 "R" 8 "A" 125 "R" 8 "A" 124 "R" 8 "A" 123 "R" 8 "A" 122 "R" 8 "A" 121 "R" 8 "A" 120 "R" 8 "A" 119 "R" 8 "A" 118 "R" 8 "A" 117 "R" 8 "A" 116 "R" 8 "A" 115 "R" 8 "A" 114 "R" 8 "A" 113 "R" 8 "A" 112 "R" 8 "A" 111 "R" 8 "A" 110 "R" 8 "A" 109 "R" 8 "A" 108 "R" 8 "A" 107 "R" 8 "A" 106 "R" 8 "A" 105 "R" 8 "A" 104 "R" 8 "A" 103 "R" 8 "A" 102 "U" 0 "R" 9 "R" 9 "A" 139 "R" 9 "A" 138 "R" 9 "A" 137 "R" 9 "A" 136 "R" 9 "A" 135 "R" 9 "A" 134 "R" 9 "A" 133 "R" 9 "A" 132 "R" 9 "A" 131 "R" 9 "A" 130 "R" 9 "A" 129 "R" 9 "A" 128 "R" 9 "A" 127 "R" 9 "A" 126 "U" 0 "R" 10 "R" 10 "A" 146 "R" 10 "A" 145 "R" 10 "A" 144 "R" 10 "A" 143 "R" 10 "A" 142 "R" 10 "A" 141 "R" 10 "A" 140 "U" 0 "R" 11 "R" 11 "A" 153 "R" 11 "A" 152 "R" 11 "A" 151 "R" 11 "A" 150 "R" 11 "A" 149 "R" 11 "A" 148 "R" 11 "A" 147 "U" 0 "R" 12 "R" 12 "A" 172 "R" 12 "A" 171 "R" 12 "A" 170 "R" 12 "A" 169 "R" 12 "A" 168 "R" 12 "A" 167 "R" 12 "A" 166 "R" 12 "A" 165 "R" 12 "A" 164 "R" 12 "A" 163 "R" 12 "A" 162 "R" 12 "A" 161 "R" 12 "A" 160 "R" 12 "A" 159 "R" 12 "A" 158 "R" 12 "A" 157 "R" 12 "A" 156 "R" 12 "A" 155 "R" 12 "A" 154 "U" 0 "R" 13 "R" 13 "A" 182 "R" 13 "A" 181 "R" 13 "A" 180 "R" 13 "A" 179 "R" 13 "A" 178 "R" 13 "A" 177 "R" 13 "A" 176 "R" 13 "A" 175 "R" 13 "A" 174 "R" 13 "A" 173 "U" 0 "R" 14 "R" 14 "A" 199 "R" 14 "A" 198 "R" 14 "A" 197 "R" 14 "A" 196 "R" 14 "A" 195 "R" 14 "A" 194 "R" 14 "A" 193 "R" 14 "A" 192 "R" 14 "A" 191 "R" 14 "A" 190 "R" 14 "A" 189 "R" 14 "A" 188 "R" 14 "A" 187 "R" 14 "A" 186 "R" 14 "A" 185 "R" 14 "A" 184 "R" 14 "A" 183 "U" 0 "R" 15 "R" 15 "A" 220 "R" 15 "A" 219 "R" 15 "A" 218 "R" 15 "A" 217 "R" 15 "A" 216 "R" 15 "A" 215 "R" 15 "A" 214 "R" 15 "A" 213 "R" 15 "A" 212 "R" 15 "A" 211 "R" 15 "A" 210 "R" 15 "A" 209 "R" 15 "A" 208 "R" 15 "A" 207 "R" 15 "A" 206 "R" 15 "A" 205 "R" 15 "A" 204 "R" 15 "A" 203 "R" 15 "A" 202 "R" 15 "A" 201 "R" 15 "A" 200 "U" 0 "R" 16 "R" 16 "A" 244 "R" 16 "A" 243 "R" 16 "A" 242 "R" 16 "A" 241 "R" 16 "A" 240 "R" 16 "A" 239 "R" 16 "A" 238 "R" 16 "A" 237 "R" 16 "A" 236 "R" 16 "A" 235 "R" 16 "A" 234 "R" 16 "A" 233 "R" 16 "A" 232 "R" 16 "A" 231 "R" 16 "A" 230 "R" 16 "A" 229 "R" 16 "A" 228 "R" 16 "A" 227 "R" 16 "A" 226 "R" 16 "A" 225 "R" 16 "A" 224 "R" 16 "A" 223 "R" 16 "A" 222 "R" 16 "A" 221 "U" 0 "R" 17 "R" 17 "A" 254 "R" 17 "A" 253 "R" 17 "A" 252 "R" 17 "A" 251 "R" 17 "A" 250 "R" 17 "A" 249 "R" 17 "A" 248 "R" 17 "A" 247 "R" 17 "A" 246 "R" 17 "A" 245 "U" 0 "R" 18 "R" 18 "A" 273 "R" 18 "A" 272 "R" 18 "A" 271 "R" 18 "A" 270 "R" 18 "A" 269 "R" 18 "A" 268 "R" 18 "A" 267 "R" 18 "A" 266 "R" 18 "A" 265 "R" 18 "A" 264 "R" 18 "A" 263 "R" 18 "A" 262 "R" 18 "A" 261 "R" 18 "A" 260 "R" 18 "A" 259 "R" 18 "A" 258 "R" 18 "A" 257 "R" 18 "A" 256 "R" 18 "A" 255 "U" 0 "R" 19 "R" 19 "A" 280 "R" 19 "A" 279 "R" 19 "A" 278 "R" 19 "A" 277 "R" 19 "A" 276 "R" 19 "A" 275 "R" 19 "A" 274 "U" 0 "R" 20 "R" 20 "A" 299 "R" 20 "A" 298 "R" 20 "A" 297 "R" 20 "A" 296 "R" 20 "A" 295 "R" 20 "A" 294 "R" 20 "A" 293 "R" 20 "A" 292 "R" 20 "A" 291 "R" 20 "A" 290 "R" 20 "A" 289 "R" 20 "A" 288 "R" 20 "A" 287 "R" 20 "A" 286 "R" 20 "A" 285 "R" 20 "A" 284 "R" 20 "A" 283 "R" 20 "A" 282 "R" 20 "A" 281 "U" 0 "R" 21 "R" 21 "A" 323 "R" 21 "A" 322 "R" 21 "A" 321 "R" 21 "A" 320 "R" 21 "A" 319 "R" 21 "A" 318 "R" 21 "A" 317 "R" 21 "A" 316 "R" 21 "A" 315 "R" 21 "A" 314 "R" 21 "A" 313 "R" 21 "A" 312 "R" 21 "A" 311 "R" 21 "A" 310 "R" 21 "A" 309 "R" 21 "A" 308 "R" 21 "A" 307 "R" 21 "A" 306 "R" 21 "A" 305 "R" 21 "A" 304 "R" 21 "A" 303 "R" 21 "A" 302 "R" 21 "A" 301 "R" 21 "A" 300 "U" 0 "R" 22 "R" 22 "A" 340 "R" 22 "A" 339 "R" 22 "A" 338 "R" 22 "A" 337 "R" 22 "A" 336 "R" 22 "A" 335 "R" 22 "A" 334 "R" 22 "A" 333 "R" 22 "A" 332 "R" 22 "A" 331 "R" 22 "A" 330 "R" 22 "A" 329 "R" 22 "A" 328 "R" 22 "A" 327 "R" 22 "A" 326 "R" 22 "A" 325 "R" 22 "A" 324 "U" 0 "R" 23 "R" 23 "A" 362 "R" 23 "A" 361 "R" 23 "A" 360 "R" 23 "A" 359 "R" 23 "A" 358 "R" 23 "A" 357 "R" 23 "A" 356 "R" 23 "A" 355 "R" 23 "A" 354 "R" 23 "A" 353 "R" 23 "A" 352 "R" 23 "A" 351 "R" 23 "A" 350 "R" 23 "A" 349 "R" 23 "A" 348 "R" 23 "A" 347 "R" 23 "A" 346 "R" 23 "A" 345 "R" 23 "A" 344 "R" 23 "A" 343 "R" 23 "A" 342 "R" 23 "A" 341 "U" 0 "R" 24 "R" 24 "A" 381 "R" 24 "A" 380 "R" 24 "A" 379 "R" 24 "A" 378 "R" 24 "A" 377 "R" 24 "A" 376 "R" 24 "A" 375 "R" 24 "A" 374 "R" 24 "A" 373 "R" 24 "A" 372 "R" 24 "A" 371 "R" 24 "A" 370 "R" 24 "A" 369 "R" 24 "A" 368 "R" 24 "A" 367 "R" 24 "A" 366 "R" 24 "A" 365 "R" 24 "A" 364 "R" 24 "A" 363 "U" 0 "R" 25 "R" 25 "A" 388 "R" 25 "A" 387 "R" 25 "A" 386 "R" 25 "A" 385 "R" 25 "A" 384 "R" 25 "A" 383 "R" 25 "A" 382 "U" 0 "R" 26 "R" 26 "A" 402 "R" 26 "A" 401 "R" 26 "A" 400 "R" 26 "A" 399 "R" 26 "A" 398 "R" 26 "A" 397 "R" 26 "A" 396 "R" 26 "A" 395 "R" 26 "A" 394 "R" 26 "A" 393 "R" 26 "A" 392 "R" 26 "A" 391 "R" 26 "A" 390 "R" 26 "A" 389 "U" 0 "R" 27 "R" 27 "A" 412 "R" 27 "A" 411 "R" 27 "A" 410 "R" 27 "A" 409 "R" 27 "A" 408 "R" 27 "A" 407 "R" 27 "A" 406 "R" 27 "A" 405 "R" 27 "A" 404 "R" 27 "A" 403 "U" 0 "R" 28 "R" 28 "A" 419 "R" 28 "A" 418 "R" 28 "A" 417 "R" 28 "A" 416 "R" 28 "A" 415 "R" 28 "A" 414 "R" 28 "A" 413 "U" 0 "R" 29 "R" 29 "A" 430 "R" 29 "A" 429 "R" 29 "A" 428 "R" 29 "A" 427 "R" 29 "A" 426 "R" 29 "A" 425 "R" 29 "A" 424 "R" 29 "A" 423 "R" 29 "A" 422 "R" 29 "A" 421 "R" 29 "A" 420 "U" 0 "R" 30 "R" 30 "A" 444 "R" 30 "A" 443 "R" 30 "A" 442 "R" 30 "A" 441 "R" 30 "A" 440 "R" 30 "A" 439 "R" 30 "A" 438 "R" 30 "A" 437 "R" 30 "A" 436 "R" 30 "A" 435 "R" 30 "A" 434 "R" 30 "A" 433 "R" 30 "A" 432 "R" 30 "A" 431 "U" 0 "R" 31 "R" 31 "A" 464 "R" 31 "A" 463 "R" 31 "A" 462 "R" 31 "A" 461 "R" 31 "A" 460 "R" 31 "A" 459 "R" 31 "A" 458 "R" 31 "A" 457 "R" 31 "A" 456 "R" 31 "A" 455 "R" 31 "A" 454 "R" 31 "A" 453 "R" 31 "A" 452 "R" 31 "A" 451 "R" 31 "A" 450 "R" 31 "A" 449 "R" 31 "A" 448 "R" 31 "A" 447 "R" 31 "A" 446 "R" 31 "A" 445 "U" 0 "R" 32 "R" 32 "A" 486 "R" 32 "A" 485 "R" 32 "A" 484 "R" 32 "A" 483 "R" 32 "A" 482 "R" 32 "A" 481 "R" 32 "A" 480 "R" 32 "A" 479 "R" 32 "A" 478 "R" 32 "A" 477 "R" 32 "A" 476 "R" 32 "A" 475 "R" 32 "A" 474 "R" 32 "A" 473 "R" 32 "A" 472 "R" 32 "A" 471 "R" 32 "A" 470 "R" 32 "A" 469 "R" 32 "A" 468 "R" 32 "A" 467 "R" 32 "A" 466 "R" 32 "A" 465 "U" 0 "R" 33 "R" 33 "A" 496 "R" 33 "A" 495 "R" 33 "A" 494 "R" 33 "A" 493 "R" 33 "A" 492 "R" 33 "A" 491 "R" 33 "A" 490 "R" 33 "A" 489 "R" 33 "A" 488 "R" 33 "A" 487 "U" 0 "R" 34 "R" 34 "A" 506 "R" 34 "A" 505 "R" 34 "A" 504 "R" 34 "A" 503 "R" 34 "A" 502 "R" 34 "A" 501 "R" 34 "A" 500 "R" 34 "A" 499 "R" 34 "A" 498 "R" 34 "A" 497 "U" 0 "R" 35 "R" 35 "A" 529 "R" 35 "A" 528 "R" 35 "A" 527 "R" 35 "A" 526 "R" 35 "A" 525 "R" 35 "A" 524 "R" 35 "A" 523 "R" 35 "A" 522 "R" 35 "A" 521 "R" 35 "A" 520 "R" 35 "A" 519 "R" 35 "A" 518 "R" 35 "A" 517 "R" 35 "A" 516 "R" 35 "A" 515 "R" 35 "A" 514 "R" 35 "A" 513 "R" 35 "A" 512 "R" 35 "A" 511 "R" 35 "A" 510 "R" 35 "A" 509 "R" 35 "A" 508 "R" 35 "A" 507 !entry.nmr1.unit.name single str "" !entry.nmr1.unit.positions table dbl x dbl y dbl z 12.844000 -5.008000 -17.071000 13.210438 -4.269815 -17.654873 12.013935 -5.384357 -17.506255 13.601773 -5.623499 -16.812076 12.377000 -4.399000 -15.793000 11.322369 -4.594595 -15.599103 13.208000 -5.079000 -14.705000 14.271007 -4.997715 -14.931952 13.008188 -4.623353 -13.735175 12.835000 -6.561000 -14.635000 11.670000 -6.905000 -14.608000 13.780000 -7.461000 -14.605000 13.538834 -8.440695 -14.558785 14.747928 -7.173459 -14.628144 12.631000 -2.888000 -15.803000 13.748000 -2.438000 -15.961000 11.601000 -2.103000 -15.638000 10.672084 -2.475280 -15.501539 11.776000 -0.621000 -15.640000 12.150698 -0.248451 -16.593367 10.375000 -0.053000 -15.410000 9.918643 -0.546717 -14.552048 10.443569 1.017810 -15.218263 9.517000 -0.294000 -16.652000 8.880409 0.572536 -16.830797 10.162693 -0.454184 -17.515435 8.644000 -1.531000 -16.432000 8.876000 -2.230000 -15.459000 7.758000 -1.758000 -17.239000 12.730000 -0.168000 -14.523000 13.553000 0.699000 -14.738000 12.590000 -0.757000 -13.360000 11.632000 -1.811000 -12.995000 11.808259 -2.682436 -13.625580 10.620022 -1.441670 -13.161117 11.913000 -2.084000 -11.537000 12.446823 -3.031010 -11.457600 10.962949 -2.157567 -11.007763 12.733000 -0.948000 -11.008000 13.456177 -1.367936 -10.308881 12.161921 -0.163393 -10.511652 13.457000 -0.376000 -12.221000 13.546355 0.709945 -12.192057 14.848000 -0.998000 -12.371000 15.751000 -0.714000 -11.609000 15.031000 -1.842000 -13.348000 14.291744 -2.074770 -13.995625 16.367000 -2.475000 -13.543000 16.381658 -3.171093 -14.381653 17.308000 -1.312000 -13.857000 17.332951 -0.626492 -13.009914 18.717000 -1.849000 -14.120000 18.692931 -2.534274 -14.967302 19.386909 -1.018783 -14.343744 19.075974 -2.376902 -13.236508 16.804000 -0.572000 -15.098000 15.801129 -0.188304 -14.910574 17.473652 0.257875 -15.323773 16.777707 -1.257723 -15.944873 16.805000 -3.193000 -12.264000 16.158000 -3.106000 -11.239000 17.898000 -3.904000 -12.316000 18.446176 -3.970256 -13.161702 18.377000 -4.630000 -11.104000 17.619061 -5.295073 -10.690109 19.555000 -5.474000 -11.589000 19.844100 -6.176925 -10.807708 19.263146 -6.025091 -12.482991 20.653000 -4.627000 -11.893000 21.392284 -5.158341 -12.197527 18.832000 -3.634000 -10.031000 18.823000 -2.437000 -10.237000 19.226000 -4.123000 -8.886000 19.247451 -5.118349 -8.715941 19.678000 -3.209000 -7.796000 18.892482 -2.525976 -7.472676 20.035000 -4.132000 -6.628000 19.195756 -4.795319 -6.418772 20.910931 -4.726179 -6.888378 20.315000 -3.139000 -5.141000 20.906000 -2.409000 -8.242000 21.226000 -1.380000 -7.681000 21.600000 -2.876000 -9.244000 21.333349 -3.723571 -9.724230 22.810000 -2.144000 -9.720000 23.594295 -2.125563 -8.963270 23.295000 -2.932000 -10.937000 23.317511 -3.994936 -10.696665 22.343000 -2.695000 -12.111000 22.320312 -1.632271 -12.352234 22.688602 -3.256739 -12.978819 21.340875 -3.026899 -11.839544 24.702000 -2.468000 -11.320000 24.685184 -1.401019 -11.542194 25.384880 -2.655312 -10.491333 25.175000 -3.238000 -12.554000 24.492825 -3.050801 -13.383273 26.177216 -2.907626 -12.826975 25.192519 -4.305095 -12.332412 22.451000 -0.710000 -10.120000 23.245000 0.199000 -9.982000 21.264000 -0.498000 -10.620000 20.590671 -1.242945 -10.728553 20.867000 0.879000 -11.031000 21.442847 1.240463 -11.882965 19.401000 0.764000 -11.446000 19.288701 -0.042256 -12.170872 18.788784 0.551750 -10.569506 18.949000 2.082000 -12.076000 19.083871 2.892648 -11.359927 19.544013 2.282254 -12.967044 17.473000 1.983000 -12.461000 17.298340 1.261686 -13.259310 16.835755 1.743444 -11.609747 17.115000 3.341000 -12.958000 17.654941 4.156307 -12.705339 16.083000 3.496000 -13.739000 15.164000 2.572000 -13.791000 15.256063 1.740119 -13.225670 14.364573 2.692667 -14.396356 15.970000 4.573000 -14.466000 16.684251 5.285729 -14.421698 15.168776 4.689207 -15.069850 21.017000 1.852000 -9.859000 21.311000 3.016000 -10.041000 20.817000 1.385000 -8.660000 20.584034 0.415536 -8.498863 20.949000 2.287000 -7.478000 20.294258 3.155961 -7.543718 20.519000 1.441000 -6.280000 21.179387 0.581617 -6.164024 20.537971 2.038736 -5.368708 19.093000 0.935000 -6.503000 18.756000 -0.162000 -6.104000 18.235000 1.695000 -7.127000 17.291493 1.367757 -7.278019 18.518501 2.606865 -7.455984 22.402000 2.744000 -7.320000 22.674000 3.827000 -6.841000 23.335000 1.928000 -7.721000 23.116601 1.026873 -8.121464 24.768000 2.316000 -7.594000 25.264502 2.224692 -8.560047 24.844417 3.344974 -7.242615 25.461000 1.394000 -6.589000 26.611000 1.586000 -6.247000 24.775000 0.391000 -6.114000 23.818912 0.221917 -6.392219 25.401000 -0.541000 -5.134000 26.054168 0.010371 -4.457642 24.629553 -1.051527 -4.557519 26.229000 -1.581000 -5.887000 26.325000 -1.551000 -7.098000 26.829000 -2.503000 -5.185000 26.747418 -2.545908 -4.179215 27.647000 -3.543000 -5.873000 27.794891 -3.303322 -6.925987 28.996000 -3.536000 -5.155000 28.886715 -3.984728 -4.167680 30.008000 -4.342000 -5.972000 30.118173 -3.893574 -6.959358 30.971656 -4.339113 -5.462628 29.656108 -5.368294 -6.076844 29.491000 -2.097000 -5.007000 28.817404 -1.545622 -4.350988 30.493475 -2.098715 -4.579050 29.525000 -1.427000 -6.382000 28.522723 -1.424494 -6.810410 29.877742 -0.400899 -6.278134 30.198792 -1.977589 -7.038472 26.981000 -4.912000 -5.743000 26.074000 -5.098000 -4.956000 27.421000 -5.874000 -6.506000 28.179956 -5.736955 -7.158153 26.804000 -7.228000 -6.414000 25.983718 -7.250013 -5.696538 26.245000 -7.549000 -7.809000 27.042159 -7.945031 -8.438123 25.450358 -8.289868 -7.720913 25.641000 -6.044000 -8.623000 27.863000 -8.260000 -6.020000 29.038000 -8.092000 -6.279000 27.450000 -9.329000 -5.402000 26.470720 -9.474346 -5.202039 28.420000 -10.385000 -4.991000 29.272095 -10.449658 -5.667648 28.923000 -9.958000 -3.611000 29.317142 -8.943206 -3.665260 28.099479 -9.989706 -2.897622 30.031000 -10.912000 -3.154000 30.269369 -10.738937 -2.104557 29.717499 -11.947190 -3.288914 31.291000 -10.670000 -3.988000 31.274000 -9.900000 -4.928000 32.393000 -11.300000 -3.682000 33.228168 -11.144824 -4.228366 32.405086 -11.939539 -2.900370 27.708000 -11.735000 -4.908000 26.512000 -11.802000 -4.709000 28.428000 -12.811000 -5.059000 29.425103 -12.767340 -5.213849 27.782000 -14.152000 -4.989000 27.046066 -14.300499 -5.779220 28.920000 -15.153000 -5.187000 29.423480 -14.949967 -6.132190 29.633556 -15.059267 -4.368372 28.359000 -16.554000 -5.207000 27.560000 -16.973000 -6.277000 27.342775 -16.287598 -7.096230 27.040000 -18.272000 -6.295000 26.417288 -18.598773 -7.127797 27.320000 -19.152000 -5.243000 26.808000 -20.434000 -5.260000 26.275359 -20.614901 -6.037925 28.119000 -18.733000 -4.173000 28.336508 -19.418374 -3.353822 28.639000 -17.433000 -4.155000 29.261402 -17.106463 -3.321879 27.119000 -14.350000 -3.624000 26.068000 -14.949000 -3.513000 27.725000 -13.846000 -2.586000 28.590961 -13.333908 -2.675288 27.130000 -13.998000 -1.226000 26.048468 -14.129357 -1.259653 27.759000 -15.268000 -0.650000 28.842467 -15.215465 -0.756953 27.502303 -15.351755 0.406026 27.231000 -16.493000 -1.402000 27.381038 -16.353619 -2.472590 27.770577 -17.380946 -1.072592 25.738000 -16.668000 -1.115000 25.517114 -16.686149 -0.047770 25.127448 -15.905694 -1.598958 25.393000 -17.997000 -1.697000 26.108443 -18.628133 -2.028530 24.145000 -18.366000 -1.791000 23.476000 -18.691000 -0.719000 23.927076 -18.656113 0.184003 22.510189 -18.975948 -0.797194 23.566000 -18.414000 -2.960000 24.086867 -18.164979 -3.788726 22.599871 -18.699932 -3.030258 27.486000 -12.785000 -0.361000 28.499000 -12.145000 -0.561000 26.662000 -12.462000 0.599000 25.825798 -12.997277 0.784325 26.959000 -11.289000 1.472000 27.890387 -10.793061 1.198758 25.802000 -10.317000 1.241000 24.858474 -10.862249 1.264698 25.802373 -9.558333 2.023639 25.945000 -9.585000 -0.408000 27.007000 -11.719000 2.941000 26.365000 -12.669000 3.341000 27.760000 -11.021000 3.747000 28.287550 -10.223436 3.421913 27.845000 -11.384000 5.191000 27.504039 -12.403859 5.369135 29.329000 -11.274000 5.544000 29.488039 -11.628766 6.562307 30.149000 -12.127000 4.573000 29.990827 -11.772514 3.554461 31.206791 -12.048945 4.824169 29.834152 -13.167845 4.647915 29.775000 -9.815000 5.439000 29.588874 -9.449779 4.429014 29.214015 -9.211169 6.152290 31.269000 -9.714000 5.750000 31.830712 -10.317245 5.036786 31.586745 -8.674033 5.675123 31.455853 -10.078638 6.760062 27.013000 -10.404000 6.025000 26.612000 -9.359000 5.552000 26.748000 -10.734000 7.260000 27.078075 -11.600777 7.659809 25.939000 -9.822000 8.119000 24.904787 -9.810742 7.774942 25.973336 -10.161871 9.154088 26.505000 -8.402000 8.042000 25.774000 -7.436000 7.946000 27.802000 -8.266000 8.085000 28.415788 -9.065481 8.149760 28.415000 -6.907000 8.018000 28.263866 -6.335664 8.933878 29.912000 -7.159000 7.841000 30.252256 -7.857125 8.605818 30.096309 -7.583743 6.854226 30.676000 -5.839000 7.979000 31.742213 -6.043765 8.075754 30.433000 -4.978000 6.738000 29.366983 -4.772417 6.640831 30.976383 -4.038108 6.835153 30.782253 -5.509152 5.852562 30.190000 -5.093000 9.224000 30.365113 -5.706879 10.107509 30.734506 -4.153750 9.321075 29.123790 -4.886361 9.131291 27.856000 -6.127000 6.823000 27.677000 -4.927000 6.882000 27.581000 -6.799000 5.738000 27.709017 -7.799568 5.687268 27.038000 -6.094000 4.541000 27.429727 -5.081842 4.440081 27.512000 -6.923000 3.346000 27.190669 -7.956904 3.472046 27.080891 -6.518138 2.430395 29.038000 -6.871000 3.257000 29.369072 -5.832566 3.269079 29.471287 -7.399845 4.105933 29.493000 -7.536000 1.956000 30.482482 -7.985077 2.041760 28.784482 -8.284323 1.600874 29.556000 -6.429000 0.962000 29.145777 -5.525581 1.150813 30.149000 -6.616000 -0.185000 29.998000 -7.746000 -0.820000 29.421707 -8.473025 -0.420724 30.458132 -7.888269 -1.707771 30.895000 -5.675000 -0.696000 31.011526 -4.802406 -0.200923 31.352327 -5.823736 -1.584160 25.508000 -6.059000 4.588000 24.874000 -6.943000 5.128000 24.912000 -5.047000 4.020000 25.434082 -4.316837 3.556976 23.423000 -4.958000 4.024000 22.967838 -5.644974 4.737438 23.110000 -3.526000 4.457000 23.527925 -2.786447 3.773993 22.039072 -3.354797 4.566096 23.727000 -3.265000 5.804000 23.118000 -3.661000 6.985000 23.916000 -3.282000 7.999000 23.583849 -3.518283 9.009913 25.014000 -2.660000 7.560000 25.786614 -2.267878 8.079045 24.896000 -2.648000 6.174000 25.674963 -2.189723 5.564656 22.883000 -5.226000 2.616000 23.460000 -4.808000 1.632000 21.786000 -5.925000 2.510000 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26.060000 -4.102000 -1.075000 26.630000 -3.777000 -2.096000 26.208000 -3.423000 0.030000 25.748161 -3.695567 0.886945 27.092000 -2.222000 0.053000 27.681556 -2.121225 -0.858245 26.139000 -1.032000 0.152000 25.438205 -1.056483 -0.682497 25.587403 -1.084513 1.090661 26.942000 0.269000 0.105000 27.535692 0.363122 1.014270 27.603962 0.256855 -0.760887 25.983000 1.457000 -0.003000 25.245071 1.402505 0.797369 26.544881 2.386933 0.084256 25.271000 1.417000 -1.356000 25.969630 1.533687 -2.184493 24.703065 0.495963 -1.487299 24.336000 2.577000 -1.328000 24.862098 3.430595 -1.206774 23.823942 2.617722 -2.197620 23.688276 2.468857 -0.560629 28.019000 -2.271000 1.270000 27.510000 -2.254000 2.379000 29.222000 -2.324000 1.073000 !entry.nmr1.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x 0 15 0 0 0 0 17 30 0 0 0 0 32 44 0 0 0 0 46 60 0 0 0 0 62 71 0 0 0 0 73 81 80 0 0 0 83 100 0 0 0 0 102 124 0 0 0 0 126 138 0 0 0 0 140 145 0 0 0 0 147 152 0 0 0 0 154 171 0 0 0 0 173 181 180 0 0 0 183 198 0 0 0 0 200 219 0 0 0 0 221 243 0 0 0 0 245 253 252 0 0 0 255 272 0 0 0 0 274 279 0 0 0 0 281 298 0 0 0 0 300 322 0 0 0 0 324 339 0 0 0 0 341 361 0 0 0 0 363 380 0 0 0 0 382 387 0 0 0 0 389 401 0 0 0 0 403 411 410 0 0 0 413 418 0 0 0 0 420 429 0 0 0 0 431 443 0 0 0 0 445 463 0 0 0 0 465 485 0 0 0 0 487 495 494 0 0 0 497 505 504 0 0 0 507 0 0 0 0 0 !entry.nmr1.unit.residues table str name int seq int childseq int startatomx str restype int imagingx "NASN" 1 17 1 "p" 0 "GLU" 2 16 17 "p" 0 "PRO" 3 15 32 "p" 0 "VAL" 4 17 46 "p" 0 "SER" 5 12 62 "p" 0 "CYX" 6 11 73 "p" 0 "ILE" 7 20 83 "p" 0 "ARG" 8 25 102 "p" 0 "ASN" 9 15 126 "p" 0 "GLY" 10 8 140 "p" 0 "GLY" 11 8 147 "p" 0 "ILE" 12 20 154 "p" 0 "CYX" 13 11 173 "p" 0 "GLN" 14 18 183 "p" 0 "TYR" 15 22 200 "p" 0 "ARG" 16 25 221 "p" 0 "CYX" 17 11 245 "p" 0 "ILE" 18 20 255 "p" 0 "GLY" 19 8 274 "p" 0 "LEU" 20 20 281 "p" 0 "ARG" 21 25 300 "p" 0 "HIE" 22 18 324 "p" 0 "LYS" 23 23 341 "p" 0 "ILE" 24 20 363 "p" 0 "GLY" 25 8 382 "p" 0 "THR" 26 15 389 "p" 0 "CYX" 27 11 403 "p" 0 "GLY" 28 8 413 "p" 0 "SER" 29 12 420 "p" 0 "PRO" 30 15 431 "p" 0 "PHE" 31 21 445 "p" 0 "LYS" 32 23 465 "p" 0 "CYX" 33 11 487 "p" 0 "CYX" 34 11 497 "p" 0 "CLYS" 35 24 507 "p" 0 !entry.nmr1.unit.residuesPdbSequenceNumber array int 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 !entry.nmr1.unit.solventcap array dbl -1.000000 0.0 0.0 0.0 0.0 !entry.nmr1.unit.velocities table dbl x dbl y dbl z 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 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