%VERSION VERSION_STAMP = V0001.000 DATE = 06/25/09 06:55:51 %FLAG TITLE %FORMAT(20a4) %FLAG POINTERS %FORMAT(10I8) 2603 14 1313 1310 2969 1765 5312 3079 0 0 14304 162 1310 1765 3079 39 86 29 26 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H1 H2 H3 CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22 HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13 CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21 HH22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12 HD13C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB CG2 HG21HG22HG23 CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG ND1 CE1 HE1 NE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O 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N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22 HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG2 HG21 HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA2 HA3 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13 CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13 CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21 HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11 HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13 CD2 HD21HD22HD23C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG1 HG11HG12 HG13CG2 HG21HG22HG23C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13 CD1 HD11HD12HD13C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C O N H CA HA CB HB2 HB3 CG CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG OD1 OD2 C O N H CA HA CB HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG CD1 HD1 CE1 HE1 CZ OH HH CE2 HE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O OXT %FLAG CHARGE %FORMAT(5E16.8) 2.90099016E+00 3.61530432E+00 3.61530432E+00 3.61530432E+00 4.02712830E-01 2.03360868E+00 1.57622895E+00 2.27778750E-01 2.27778750E-01 6.08624820E-01 5.32091160E-01 5.32091160E-01 -5.05486602E+00 -6.21380430E-01 1.08787131E+00 1.08787131E+00 1.08787131E+00 1.11575143E+01 -1.04104000E+01 -7.57501011E+00 4.95464337E+00 2.60578890E-01 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4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 12 7 11 5 4 8 6 5 3 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 7 4 7 4 3 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 7 4 7 4 3 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 7 4 7 4 3 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 12 7 10 5 4 5 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 2 1 1 7 3 10 4 16 7 15 9 8 3 2 1 7 5 4 3 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 12 5 4 10 8 4 6 3 5 3 3 2 1 1 7 3 10 4 13 7 12 6 5 9 5 4 7 4 3 8 3 6 5 2 1 2 1 1 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 7 4 7 4 3 7 3 10 4 14 7 10 7 6 3 2 1 2 1 7 3 10 4 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 10 7 6 3 2 1 7 3 10 4 12 7 12 5 4 10 8 4 7 3 6 4 1 3 2 1 1 7 3 10 4 11 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 2 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 22 29 37 46 56 67 79 92 2 3 5 8 12 17 23 30 38 47 57 68 80 93 4 5 6 9 13 18 24 31 39 48 58 69 81 94 7 8 9 10 14 19 25 32 40 49 59 70 82 95 11 12 13 14 15 20 26 33 41 50 60 71 83 96 16 17 18 19 20 21 27 34 42 51 61 72 84 97 22 23 24 25 26 27 28 35 43 52 62 73 85 98 29 30 31 32 33 34 35 36 44 53 63 74 86 99 37 38 39 40 41 42 43 44 45 54 64 75 87 100 46 47 48 49 50 51 52 53 54 55 65 76 88 101 56 57 58 59 60 61 62 63 64 65 66 77 89 102 67 68 69 70 71 72 73 74 75 76 77 78 90 103 79 80 81 82 83 84 85 86 87 88 89 90 91 104 92 93 94 95 96 97 98 99 100 101 102 103 104 105 %FLAG RESIDUE_LABEL %FORMAT(20a4) MET ASN ILE PHE GLU MET LEU ARG ILE ASP GLU GLY LEU ARG LEU LYS ILE TYR LYS ASP THR GLU GLY TYR TYR THR ILE GLY ILE GLY HIE LEU LEU THR LYS SER PRO SER LEU ASN ALA ALA LYS SER GLU LEU ASP LYS ALA ILE GLY ARG ASN THR ASN GLY VAL ILE THR LYS ASP GLU ALA GLU LYS LEU PHE ASN GLN ASP VAL ASP ALA ALA VAL ARG GLY ILE LEU ARG ASN ALA LYS LEU LYS PRO VAL TYR ASP SER LEU ASP ALA VAL ARG ARG ALA ALA ALA ILE ASN MET VAL PHE GLN MET GLY GLU THR GLY VAL ALA GLY PHE THR ASN SER LEU ARG MET LEU GLN GLN LYS ARG TRP ASP GLU ALA ALA VAL ASN LEU ALA LYS SER ARG TRP TYR ASN GLN THR PRO ASN ARG ALA LYS ARG VAL ILE THR THR PHE ARG THR GLY THR TRP ASP ALA TYR LYS %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 20 34 53 73 88 105 124 148 167 179 194 201 220 244 263 285 304 325 347 359 373 388 395 416 437 451 470 477 496 503 520 539 558 572 594 605 619 630 649 663 673 683 705 716 731 750 762 784 794 813 820 844 858 872 886 893 909 928 942 964 976 991 1001 1016 1038 1057 1077 1091 1108 1120 1136 1148 1158 1168 1184 1208 1215 1234 1253 1277 1291 1301 1323 1342 1364 1378 1394 1415 1427 1438 1457 1469 1479 1495 1519 1543 1553 1563 1573 1592 1606 1623 1639 1659 1676 1693 1700 1715 1729 1736 1752 1762 1769 1789 1803 1817 1828 1847 1871 1888 1907 1924 1941 1963 1987 2011 2023 2038 2048 2058 2074 2088 2107 2117 2139 2150 2174 2198 2219 2233 2250 2264 2278 2292 2316 2326 2348 2372 2388 2407 2421 2435 2455 2479 2493 2500 2514 2538 2550 2560 2581 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 2.27000000E+02 3.40000000E+02 3.10000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 4.34000000E+02 3.37000000E+02 3.67000000E+02 4.69000000E+02 3.17000000E+02 6.56000000E+02 4.34000000E+02 4.81000000E+02 3.37000000E+02 5.53000000E+02 4.50000000E+02 4.69000000E+02 3.20000000E+02 3.67000000E+02 4.34000000E+02 4.27000000E+02 3.67000000E+02 4.77000000E+02 4.88000000E+02 4.10000000E+02 5.18000000E+02 3.17000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.28000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.81000000E+00 1.09000000E+00 1.52600000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 1.01000000E+00 1.44900000E+00 1.08000000E+00 1.40000000E+00 1.51000000E+00 1.25000000E+00 1.01000000E+00 1.34000000E+00 1.46300000E+00 9.60000000E-01 1.36400000E+00 1.40900000E+00 1.41000000E+00 1.08000000E+00 1.01000000E+00 1.38100000E+00 1.08000000E+00 1.34300000E+00 1.33500000E+00 1.39400000E+00 1.37100000E+00 1.50400000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.38000000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 3.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 7.00000000E+01 3.50000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 3.00000000E+01 3.50000000E+01 3.50000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 7.00000000E+01 7.00000000E+01 3.50000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 3.50000000E+01 6.30000000E+01 6.30000000E+01 3.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 7.00000000E+01 3.50000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 2.00189351E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.94080696E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 1.98967620E+00 2.19911580E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.94080696E+00 1.91113635E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.04203610E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 2.05948940E+00 2.09439600E+00 2.09439600E+00 2.14151991E+00 2.09439600E+00 2.09439600E+00 2.02807346E+00 2.14850123E+00 2.31779824E+00 1.82212452E+00 1.85703112E+00 1.94778828E+00 2.09439600E+00 1.89717371E+00 1.89891904E+00 2.35445017E+00 1.91113635E+00 2.18166250E+00 2.24449438E+00 2.01760148E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 5.30000000E-01 1.50000000E-01 5.00000000E-01 8.50000000E-01 3.00000000E-01 3.33333333E-01 1.55555556E-01 7.00000000E-02 1.00000000E-01 3.62500000E+00 2.40000000E+00 0.00000000E+00 9.00000000E-01 1.66666667E-01 1.50000000E+00 2.32500000E+00 5.37500000E+00 5.00000000E+00 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.67500000E+00 1.05000000E+01 1.00000000E+00 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03 1.04308023E+06 2.01791425E+04 9.14716912E+00 2.27401052E+04 2.01823541E+02 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 7.51607703E+03 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 4.98586848E+03 3.25969625E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 2.02461849E+05 1.42791446E+05 4.19430400E+06 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.61541883E+04 6.01816484E+04 1.86068943E+06 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 5.44261042E+04 3.69471530E+04 1.32911052E+06 5.74393458E+05 3.79876399E+05 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 6.55825601E+03 4.33325458E+03 1.79647996E+05 7.62451550E+04 4.77908183E+04 5.71629601E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 6.82786631E+04 4.66922514E+04 1.61587928E+06 7.01803794E+05 4.71003287E+05 6.00750218E+04 5.81803229E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 4.33325458E+03 2.82099197E+03 1.26338489E+05 5.30987710E+04 3.23283631E+04 3.76169105E+03 4.09427581E+04 0.00000000E+00 2.43828624E+03 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 5.34045360E+03 3.50301067E+03 1.50848032E+05 6.37148278E+04 3.93690817E+04 4.64559155E+03 4.96707306E+04 0.00000000E+00 3.03448006E+03 3.76169105E+03 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01 6.75612247E+02 6.45756063E+01 7.57919667E-01 6.13981767E+01 3.56012899E+00 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 2.17257828E+01 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 1.76949863E+01 1.43076527E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 2.25248294E+02 1.89165096E+02 2.04800000E+03 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 1.12529845E+02 9.40505980E+01 1.04466382E+03 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 1.11805549E+02 9.21192136E+01 1.10369829E+03 5.55666448E+02 5.64885984E+02 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 2.00642027E+01 1.63092814E+01 2.09772716E+02 1.04660679E+02 1.03580945E+02 1.85196588E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 1.25287818E+02 1.03606917E+02 1.21753341E+03 6.14502845E+02 6.29300710E+02 1.16187983E+02 6.99746810E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 1.63092814E+01 1.31591746E+01 1.75916126E+02 8.73413012E+01 8.51921330E+01 1.50233639E+01 9.59185913E+01 0.00000000E+00 1.20953369E+01 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 1.81057616E+01 1.46638650E+01 1.92224012E+02 9.56748258E+01 9.40124296E+01 1.66953734E+01 1.05648788E+02 0.00000000E+00 1.34932874E+01 1.50233639E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 39 42 3 39 45 3 39 48 3 27 30 3 27 33 3 18 21 5 18 24 5 12 15 7 0 3 9 0 6 9 0 9 9 84 87 11 84 90 11 69 72 5 69 75 5 63 66 3 57 60 11 138 141 5 138 144 5 138 147 5 129 132 5 129 135 5 117 120 5 117 123 5 117 126 5 111 114 5 105 108 3 99 102 11 204 207 13 198 201 13 192 195 13 186 189 13 180 183 13 168 171 5 168 174 5 162 165 3 156 159 11 237 240 5 237 243 5 228 231 5 228 234 5 222 225 3 216 219 11 294 297 3 294 300 3 294 303 3 282 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2 2502 2505 18 2502 2514 18 2496 2502 18 2487 2496 19 2478 2487 6 2469 2478 6 2463 2469 6 2463 2523 8 2457 2463 12 2565 2568 1 2565 2571 2 2550 2553 1 2550 2556 2 2541 2550 8 2535 2541 6 2535 2565 8 2529 2535 12 2607 2610 1 2607 2613 2 2583 2589 6 2583 2601 23 2577 2583 6 2577 2607 8 2571 2577 12 2649 2652 1 2649 2655 2 2634 2637 1 2634 2640 2 2625 2634 8 2619 2625 6 2619 2649 8 2613 2619 12 2670 2673 1 2670 2676 2 2661 2670 8 2655 2661 12 2718 2721 1 2718 2724 2 2688 2694 6 2688 2706 6 2682 2688 6 2682 2718 8 2676 2682 12 2775 2778 1 2775 2781 2 2754 2763 6 2736 2742 6 2736 2754 6 2730 2736 6 2730 2775 8 2724 2730 12 2817 2820 1 2817 2823 2 2793 2799 6 2793 2811 23 2787 2793 6 2787 2817 8 2781 2787 12 2883 2886 1 2883 2889 2 2862 2871 10 2853 2862 6 2844 2853 6 2835 2844 6 2829 2835 6 2829 2883 8 2823 2829 12 2919 2922 1 2919 2925 2 2910 2913 16 2910 2916 16 2901 2910 8 2895 2901 6 2895 2919 8 2889 2895 12 2964 2967 1 2964 2970 2 2955 2958 16 2955 2961 16 2946 2955 8 2937 2946 6 2931 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16 3417 3426 8 3411 3417 6 3411 3435 8 3405 3411 12 3465 3468 1 3465 3471 2 3447 3453 6 3447 3465 8 3441 3447 12 3495 3498 1 3495 3501 2 3477 3483 6 3477 3495 8 3471 3477 12 3543 3546 1 3543 3549 2 3513 3519 6 3513 3531 6 3507 3513 6 3507 3543 8 3501 3507 12 3615 3618 1 3615 3621 2 3594 3597 18 3594 3606 18 3588 3594 18 3579 3588 19 3570 3579 6 3561 3570 6 3555 3561 6 3555 3615 8 3549 3555 12 3636 3639 1 3636 3642 2 3627 3636 8 3621 3627 12 3693 3696 1 3693 3699 2 3672 3681 6 3654 3660 6 3654 3672 6 3648 3654 6 3648 3693 8 3642 3648 12 3750 3753 1 3750 3756 2 3720 3726 6 3720 3738 6 3711 3720 6 3705 3711 6 3705 3750 8 3699 3705 12 3822 3825 1 3822 3828 2 3801 3804 18 3801 3813 18 3795 3801 18 3786 3795 19 3777 3786 6 3768 3777 6 3762 3768 6 3762 3822 8 3756 3762 12 3864 3867 1 3864 3870 2 3849 3852 1 3849 3855 2 3840 3849 8 3834 3840 6 3834 3864 8 3828 3834 12 3894 3897 1 3894 3900 2 3876 3882 6 3876 3894 8 3870 3876 12 3960 3963 1 3960 3966 2 3939 3948 10 3930 3939 6 3921 3930 6 3912 3921 6 3906 3912 6 3906 3960 8 3900 3906 12 4017 4020 1 4017 4023 2 3987 3993 6 3987 4005 6 3978 3987 6 3972 3978 6 3972 4017 8 3966 3972 12 4083 4086 1 4083 4089 2 4062 4071 10 4053 4062 6 4044 4053 6 4035 4044 6 4029 4035 6 4029 4083 8 4023 4029 12 4125 4128 1 4125 4131 2 4119 4125 8 4110 4119 6 4101 4110 6 4092 4101 6 4089 4092 12 4089 4119 12 4173 4176 1 4173 4179 2 4143 4149 6 4143 4161 6 4137 4143 6 4137 4173 8 4131 4137 12 4236 4239 1 4236 4242 2 4224 4230 14 4215 4218 21 4215 4224 22 4209 4215 22 4203 4209 14 4200 4203 14 4200 4230 14 4191 4200 15 4185 4191 6 4185 4236 8 4179 4185 12 4272 4275 1 4272 4278 2 4263 4266 16 4263 4269 16 4254 4263 8 4248 4254 6 4248 4272 8 4242 4248 12 4305 4308 1 4305 4311 2 4290 4299 23 4284 4290 6 4284 4305 8 4278 4284 12 4362 4365 1 4362 4368 2 4332 4338 6 4332 4350 6 4323 4332 6 4317 4323 6 4317 4362 8 4311 4317 12 4398 4401 1 4398 4404 2 4389 4392 16 4389 4395 16 4380 4389 8 4374 4380 6 4374 4398 8 4368 4374 12 4428 4431 1 4428 4434 2 4410 4416 6 4410 4428 8 4404 4410 12 4476 4479 1 4476 4482 2 4446 4452 6 4446 4464 6 4440 4446 6 4440 4476 8 4434 4440 12 4548 4551 1 4548 4554 2 4527 4530 18 4527 4539 18 4521 4527 18 4512 4521 19 4503 4512 6 4494 4503 6 4488 4494 6 4488 4548 8 4482 4488 12 4620 4623 1 4620 4626 2 4599 4602 18 4599 4611 18 4593 4599 18 4584 4593 19 4575 4584 6 4566 4575 6 4560 4566 6 4560 4620 8 4554 4560 12 4650 4653 1 4650 4656 2 4632 4638 6 4632 4650 8 4626 4632 12 4680 4683 1 4680 4686 2 4662 4668 6 4662 4680 8 4656 4662 12 4710 4713 1 4710 4716 2 4692 4698 6 4692 4710 8 4686 4692 12 4767 4770 1 4767 4773 2 4746 4755 6 4728 4734 6 4728 4746 6 4722 4728 6 4722 4767 8 4716 4722 12 4809 4812 1 4809 4815 2 4794 4797 1 4794 4800 2 4785 4794 8 4779 4785 6 4779 4809 8 4773 4779 12 4860 4863 1 4860 4866 2 4845 4848 4 4836 4845 4 4827 4836 6 4821 4827 6 4821 4860 8 4815 4821 12 4908 4911 1 4908 4914 2 4878 4884 6 4878 4896 6 4872 4878 6 4872 4908 8 4866 4872 12 4968 4971 1 4968 4974 2 4956 4962 14 4950 4956 14 4944 4950 14 4938 4944 14 4935 4938 14 4935 4962 14 4926 4935 15 4920 4926 6 4920 4968 8 4914 4920 12 5019 5022 1 5019 5025 2 5004 5007 1 5004 5010 2 4995 5004 8 4986 4995 6 4980 4986 6 4980 5019 8 4974 4980 12 5070 5073 1 5070 5076 2 5055 5058 4 5046 5055 4 5037 5046 6 5031 5037 6 5031 5070 8 5025 5031 12 5091 5094 1 5091 5097 2 5082 5091 8 5076 5082 12 5136 5139 1 5136 5142 2 5127 5130 16 5127 5133 16 5118 5127 8 5109 5118 6 5103 5109 6 5103 5136 8 5097 5103 12 5178 5181 1 5178 5184 2 5154 5160 6 5154 5172 23 5148 5154 6 5148 5178 8 5142 5148 12 5199 5202 1 5199 5205 2 5190 5199 8 5184 5190 12 5247 5250 1 5247 5253 2 5217 5223 6 5217 5235 6 5211 5217 6 5211 5247 8 5205 5211 12 5277 5280 1 5277 5283 2 5259 5265 6 5259 5277 8 5253 5259 12 5298 5301 1 5298 5304 2 5289 5298 8 5283 5289 12 5358 5361 1 5358 5364 2 5346 5352 14 5340 5346 14 5334 5340 14 5328 5334 14 5325 5328 14 5325 5352 14 5316 5325 15 5310 5316 6 5310 5358 8 5304 5310 12 5400 5403 1 5400 5406 2 5376 5382 6 5376 5394 23 5370 5376 6 5370 5400 8 5364 5370 12 5442 5445 1 5442 5448 2 5427 5430 1 5427 5433 2 5418 5427 8 5412 5418 6 5412 5442 8 5406 5412 12 5475 5478 1 5475 5481 2 5460 5469 23 5454 5460 6 5454 5475 8 5448 5454 12 5532 5535 1 5532 5538 2 5502 5508 6 5502 5520 6 5493 5502 6 5487 5493 6 5487 5532 8 5481 5487 12 5604 5607 1 5604 5610 2 5583 5586 18 5583 5595 18 5577 5583 18 5568 5577 19 5559 5568 6 5550 5559 6 5544 5550 6 5544 5604 8 5538 5544 12 5655 5658 1 5655 5661 2 5640 5643 4 5631 5640 4 5622 5631 6 5616 5622 6 5616 5655 8 5610 5616 12 5712 5715 1 5712 5718 2 5682 5688 6 5682 5700 6 5673 5682 6 5667 5673 6 5667 5712 8 5661 5667 12 5763 5766 1 5763 5769 2 5748 5751 1 5748 5754 2 5739 5748 8 5730 5739 6 5724 5730 6 5724 5763 8 5718 5724 12 5814 5817 1 5814 5820 2 5799 5802 1 5799 5805 2 5790 5799 8 5781 5790 6 5775 5781 6 5775 5814 8 5769 5775 12 5880 5883 1 5880 5886 2 5859 5868 10 5850 5859 6 5841 5850 6 5832 5841 6 5826 5832 6 5826 5880 8 5820 5826 12 5952 5955 1 5952 5958 2 5931 5934 18 5931 5943 18 5925 5931 18 5916 5925 19 5907 5916 6 5898 5907 6 5892 5898 6 5892 5952 8 5886 5892 12 6024 6027 1 6024 6030 2 6015 6021 33 6009 6015 14 6003 6009 14 5997 6003 14 5994 5997 34 5994 6021 35 5988 5994 36 5982 5988 26 5979 5982 37 5979 6021 38 5970 5979 39 5964 5970 6 5964 6024 8 5958 5964 12 6060 6063 1 6060 6066 2 6051 6054 16 6051 6057 16 6042 6051 8 6036 6042 6 6036 6060 8 6030 6036 12 6105 6108 1 6105 6111 2 6096 6099 16 6096 6102 16 6087 6096 8 6078 6087 6 6072 6078 6 6072 6105 8 6066 6072 12 6135 6138 1 6135 6141 2 6117 6123 6 6117 6135 8 6111 6117 12 6165 6168 1 6165 6171 2 6147 6153 6 6147 6165 8 6141 6147 12 6213 6216 1 6213 6219 2 6183 6189 6 6183 6201 6 6177 6183 6 6177 6213 8 6171 6177 12 6255 6258 1 6255 6261 2 6240 6243 1 6240 6246 2 6231 6240 8 6225 6231 6 6225 6255 8 6219 6225 12 6312 6315 1 6312 6318 2 6282 6288 6 6282 6300 6 6273 6282 6 6267 6273 6 6267 6312 8 6261 6267 12 6342 6345 1 6342 6348 2 6324 6330 6 6324 6342 8 6318 6324 12 6408 6411 1 6408 6414 2 6387 6396 10 6378 6387 6 6369 6378 6 6360 6369 6 6354 6360 6 6354 6408 8 6348 6354 12 6441 6444 1 6441 6447 2 6426 6435 23 6420 6426 6 6420 6441 8 6414 6420 12 6513 6516 1 6513 6519 2 6492 6495 18 6492 6504 18 6486 6492 18 6477 6486 19 6468 6477 6 6459 6468 6 6453 6459 6 6453 6513 8 6447 6453 12 6585 6588 1 6585 6591 2 6576 6582 33 6570 6576 14 6564 6570 14 6558 6564 14 6555 6558 34 6555 6582 35 6549 6555 36 6543 6549 26 6540 6543 37 6540 6582 38 6531 6540 39 6525 6531 6 6525 6585 8 6519 6525 12 6648 6651 1 6648 6654 2 6636 6642 14 6627 6630 21 6627 6636 22 6621 6627 22 6615 6621 14 6612 6615 14 6612 6642 14 6603 6612 15 6597 6603 6 6597 6648 8 6591 6597 12 6690 6693 1 6690 6696 2 6675 6678 1 6675 6681 2 6666 6675 8 6660 6666 6 6660 6690 8 6654 6660 12 6741 6744 1 6741 6747 2 6726 6729 1 6726 6732 2 6717 6726 8 6708 6717 6 6702 6708 6 6702 6741 8 6696 6702 12 6783 6786 1 6783 6789 2 6759 6765 6 6759 6777 23 6753 6759 6 6753 6783 8 6747 6753 12 6825 6828 1 6825 6831 2 6819 6825 8 6810 6819 6 6801 6810 6 6792 6801 6 6789 6792 12 6789 6819 12 6867 6870 1 6867 6873 2 6852 6855 1 6852 6858 2 6843 6852 8 6837 6843 6 6837 6867 8 6831 6837 12 6939 6942 1 6939 6945 2 6918 6921 18 6918 6930 18 6912 6918 18 6903 6912 19 6894 6903 6 6885 6894 6 6879 6885 6 6879 6939 8 6873 6879 12 6969 6972 1 6969 6975 2 6951 6957 6 6951 6969 8 6945 6951 12 7035 7038 1 7035 7041 2 7014 7023 10 7005 7014 6 6996 7005 6 6987 6996 6 6981 6987 6 6981 7035 8 6975 6981 12 7107 7110 1 7107 7113 2 7086 7089 18 7086 7098 18 7080 7086 18 7071 7080 19 7062 7071 6 7053 7062 6 7047 7053 6 7047 7107 8 7041 7047 12 7155 7158 1 7155 7161 2 7125 7131 6 7125 7143 6 7119 7125 6 7119 7155 8 7113 7119 12 7212 7215 1 7212 7218 2 7191 7200 6 7173 7179 6 7173 7191 6 7167 7173 6 7167 7212 8 7161 7167 12 7254 7257 1 7254 7260 2 7230 7236 6 7230 7248 23 7224 7230 6 7224 7254 8 7218 7224 12 7296 7299 1 7296 7302 2 7272 7278 6 7272 7290 23 7266 7272 6 7266 7296 8 7260 7266 12 7356 7359 1 7356 7362 2 7344 7350 14 7338 7344 14 7332 7338 14 7326 7332 14 7323 7326 14 7323 7350 14 7314 7323 15 7308 7314 6 7308 7356 8 7302 7308 12 7428 7431 1 7428 7434 2 7407 7410 18 7407 7419 18 7401 7407 18 7392 7401 19 7383 7392 6 7374 7383 6 7368 7374 6 7368 7428 8 7362 7368 12 7470 7473 1 7470 7476 2 7446 7452 6 7446 7464 23 7440 7446 6 7440 7470 8 7434 7440 12 7491 7494 1 7491 7497 2 7482 7491 8 7476 7482 12 7533 7536 1 7533 7539 2 7509 7515 6 7509 7527 23 7503 7509 6 7503 7533 8 7497 7503 12 7605 7608 1 7605 7611 2 7596 7602 33 7590 7596 14 7584 7590 14 7578 7584 14 7575 7578 34 7575 7602 35 7569 7575 36 7563 7569 26 7560 7563 37 7560 7602 38 7551 7560 39 7545 7551 6 7545 7605 8 7539 7545 12 7641 7644 1 7641 7647 2 7632 7635 16 7632 7638 16 7623 7632 8 7617 7623 6 7617 7641 8 7611 7617 12 7671 7674 1 7671 7677 2 7653 7659 6 7653 7671 8 7647 7653 12 7734 7737 1 7734 7740 2 7722 7728 14 7713 7716 21 7713 7722 22 7707 7713 22 7701 7707 14 7698 7701 14 7698 7728 14 7689 7698 15 7683 7689 6 7683 7734 8 7677 7683 12 7800 7803 16 7800 7806 16 7779 7788 10 7770 7779 6 7761 7770 6 7752 7761 6 7746 7752 6 7746 7800 8 7740 7746 12 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 51 57 60 2 45 39 48 4 42 39 45 4 42 39 48 4 36 39 42 5 36 39 45 5 36 39 48 5 33 27 36 5 30 27 33 4 30 27 36 5 24 18 27 7 21 18 24 8 21 18 27 7 18 27 30 10 18 27 33 10 15 12 18 12 15 12 51 13 12 18 21 7 12 18 24 7 9 0 12 17 6 0 9 18 6 0 12 17 3 0 6 18 3 0 9 18 3 0 12 17 0 12 15 19 93 99 102 2 87 84 90 22 78 84 87 2 78 84 90 2 75 69 78 23 72 69 75 8 72 69 78 23 66 63 69 10 66 63 93 24 63 69 72 7 63 69 75 7 60 57 63 25 57 63 66 26 150 156 159 2 144 138 147 8 141 138 144 8 141 138 147 8 135 129 138 7 132 129 135 8 132 129 138 7 129 138 141 7 129 138 144 7 129 138 147 7 123 117 126 8 120 117 123 8 120 117 126 8 114 111 117 7 114 111 129 7 111 117 120 7 111 117 123 7 111 117 126 7 111 129 132 7 111 129 135 7 108 105 111 10 108 105 150 24 105 111 114 7 102 99 105 25 99 105 108 26 210 216 219 2 201 198 204 29 198 204 207 29 195 192 198 29 192 198 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7074 10 7062 7071 7077 10 7059 7053 7062 7 7056 7053 7059 8 7056 7053 7062 7 7053 7062 7065 7 7053 7062 7068 7 7050 7047 7053 10 7050 7047 7107 24 7047 7053 7056 7 7047 7053 7059 7 7044 7041 7047 25 7041 7047 7050 26 7155 7161 7164 2 7149 7143 7152 8 7146 7143 7149 8 7146 7143 7152 8 7137 7131 7140 8 7134 7131 7137 8 7134 7131 7140 8 7128 7125 7131 7 7128 7125 7143 7 7125 7131 7134 7 7125 7131 7137 7 7125 7131 7140 7 7125 7143 7146 7 7125 7143 7149 7 7125 7143 7152 7 7122 7119 7125 10 7122 7119 7155 24 7119 7125 7128 7 7116 7113 7119 25 7113 7119 7122 26 7212 7218 7221 2 7206 7200 7209 8 7203 7200 7206 8 7203 7200 7209 8 7197 7191 7200 7 7194 7191 7197 8 7194 7191 7200 7 7191 7200 7203 7 7191 7200 7206 7 7191 7200 7209 7 7185 7179 7188 8 7182 7179 7185 8 7182 7179 7188 8 7176 7173 7179 7 7176 7173 7191 7 7173 7179 7182 7 7173 7179 7185 7 7173 7179 7188 7 7173 7191 7194 7 7173 7191 7197 7 7170 7167 7173 10 7170 7167 7212 24 7167 7173 7176 7 7164 7161 7167 25 7161 7167 7170 26 7254 7260 7263 2 7242 7236 7245 8 7239 7236 7242 8 7239 7236 7245 8 7233 7230 7236 10 7233 7230 7248 50 7230 7236 7239 7 7230 7236 7242 7 7230 7236 7245 7 7230 7248 7251 51 7227 7224 7230 10 7227 7224 7254 24 7224 7230 7233 10 7221 7218 7224 25 7218 7224 7227 26 7296 7302 7305 2 7284 7278 7287 8 7281 7278 7284 8 7281 7278 7287 8 7275 7272 7278 10 7275 7272 7290 50 7272 7278 7281 7 7272 7278 7284 7 7272 7278 7287 7 7272 7290 7293 51 7269 7266 7272 10 7269 7266 7296 24 7266 7272 7275 10 7263 7260 7266 25 7260 7266 7269 26 7356 7362 7365 2 7347 7344 7350 29 7344 7350 7353 29 7341 7338 7344 29 7338 7344 7347 29 7335 7332 7338 29 7332 7338 7341 29 7329 7326 7332 29 7326 7332 7335 29 7323 7326 7329 29 7323 7350 7353 29 7320 7314 7323 31 7317 7314 7320 8 7317 7314 7323 31 7311 7308 7314 10 7311 7308 7356 24 7308 7314 7317 7 7308 7314 7320 7 7305 7302 7308 25 7302 7308 7311 26 7428 7434 7437 2 7422 7419 7425 36 7413 7410 7416 36 7407 7410 7413 38 7407 7410 7416 38 7407 7419 7422 38 7407 7419 7425 38 7404 7401 7407 38 7398 7392 7401 39 7395 7392 7398 4 7395 7392 7401 39 7392 7401 7404 40 7389 7383 7392 7 7386 7383 7389 8 7386 7383 7392 7 7383 7392 7395 10 7383 7392 7398 10 7380 7374 7383 7 7377 7374 7380 8 7377 7374 7383 7 7374 7383 7386 7 7374 7383 7389 7 7371 7368 7374 10 7371 7368 7428 24 7368 7374 7377 7 7368 7374 7380 7 7365 7362 7368 25 7362 7368 7371 26 7470 7476 7479 2 7458 7452 7461 8 7455 7452 7458 8 7455 7452 7461 8 7449 7446 7452 10 7449 7446 7464 50 7446 7452 7455 7 7446 7452 7458 7 7446 7452 7461 7 7446 7464 7467 51 7443 7440 7446 10 7443 7440 7470 24 7440 7446 7449 10 7437 7434 7440 25 7434 7440 7443 26 7491 7497 7500 2 7488 7482 7491 24 7485 7482 7488 4 7485 7482 7491 24 7479 7476 7482 25 7476 7482 7485 26 7476 7482 7488 26 7533 7539 7542 2 7521 7515 7524 8 7518 7515 7521 8 7518 7515 7524 8 7512 7509 7515 10 7512 7509 7527 50 7509 7515 7518 7 7509 7515 7521 7 7509 7515 7524 7 7509 7527 7530 51 7506 7503 7509 10 7506 7503 7533 24 7503 7509 7512 10 7500 7497 7503 25 7497 7503 7506 26 7605 7611 7614 2 7599 7596 7602 68 7593 7590 7596 29 7590 7596 7599 29 7587 7584 7590 29 7584 7590 7593 29 7581 7578 7584 29 7578 7584 7587 29 7575 7578 7581 71 7572 7569 7575 74 7566 7563 7569 53 7563 7569 7572 52 7560 7563 7566 79 7557 7551 7560 83 7554 7551 7557 8 7554 7551 7560 83 7548 7545 7551 10 7548 7545 7605 24 7545 7551 7554 7 7545 7551 7557 7 7542 7539 7545 25 7539 7545 7548 26 7641 7647 7650 2 7629 7623 7632 23 7626 7623 7629 8 7626 7623 7632 23 7620 7617 7623 10 7620 7617 7641 24 7617 7623 7626 7 7617 7623 7629 7 7614 7611 7617 25 7611 7617 7620 26 7671 7677 7680 2 7665 7659 7668 8 7662 7659 7665 8 7662 7659 7668 8 7656 7653 7659 10 7656 7653 7671 24 7653 7659 7662 7 7653 7659 7665 7 7653 7659 7668 7 7650 7647 7653 25 7647 7653 7656 26 7734 7740 7743 2 7725 7722 7728 29 7722 7728 7731 29 7713 7716 7719 45 7713 7722 7725 46 7710 7707 7713 46 7704 7701 7707 29 7701 7707 7710 29 7698 7701 7704 29 7698 7728 7731 29 7695 7689 7698 31 7692 7689 7695 8 7692 7689 7698 31 7686 7683 7689 10 7686 7683 7734 24 7683 7689 7692 7 7683 7689 7695 7 7680 7677 7683 25 7677 7683 7686 26 7794 7788 7797 18 7791 7788 7794 18 7791 7788 7797 18 7785 7779 7788 19 7782 7779 7785 43 7782 7779 7788 19 7779 7788 7791 17 7779 7788 7794 17 7779 7788 7797 17 7776 7770 7779 7 7773 7770 7776 8 7773 7770 7779 7 7770 7779 7782 12 7770 7779 7785 12 7767 7761 7770 7 7764 7761 7767 8 7764 7761 7770 7 7761 7770 7773 7 7761 7770 7776 7 7758 7752 7761 7 7755 7752 7758 8 7755 7752 7761 7 7752 7761 7764 7 7752 7761 7767 7 7749 7746 7752 10 7749 7746 7800 24 7746 7752 7755 7 7746 7752 7758 7 7743 7740 7746 25 7740 7746 7749 26 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 54 51 57 1 51 57 63 3 27 36 39 6 18 12 51 9 18 27 36 11 12 18 27 14 12 51 54 15 12 51 57 16 0 12 18 20 0 12 51 21 96 93 99 1 93 99 105 3 81 78 84 1 69 63 93 9 69 78 81 15 69 78 84 16 63 69 78 9 63 93 96 15 63 93 99 16 57 63 69 27 57 63 93 28 153 150 156 1 150 156 162 3 117 111 129 14 111 105 150 9 111 129 138 14 105 111 117 14 105 111 129 14 105 150 153 15 105 150 156 16 99 105 111 27 99 105 150 28 213 210 216 1 210 216 222 3 192 198 204 30 186 192 198 30 180 177 204 30 180 186 192 30 177 180 186 30 177 204 198 30 168 162 210 9 168 177 180 32 168 177 204 32 162 168 177 33 162 210 213 15 162 210 216 16 156 162 168 27 156 162 210 28 258 255 261 1 255 261 267 3 249 246 252 34 237 246 249 35 237 246 252 35 228 222 255 9 228 237 246 9 222 228 237 14 222 255 258 15 222 255 261 16 216 222 228 27 216 222 255 28 309 306 312 1 306 312 318 3 282 291 294 6 273 267 306 9 273 282 291 11 267 273 282 14 267 306 309 15 267 306 312 16 261 267 273 27 261 267 306 28 366 363 369 1 363 369 375 3 339 333 351 14 324 318 363 9 324 333 339 14 324 333 351 14 318 324 333 14 318 363 366 15 318 363 369 16 312 318 324 27 312 318 363 28 438 435 441 1 435 441 447 3 417 414 426 37 408 414 417 37 408 414 426 37 399 408 414 41 390 399 408 42 381 375 435 9 381 390 399 14 375 381 390 14 375 435 438 15 375 435 441 16 369 375 381 27 369 375 435 28 495 492 498 1 492 498 504 3 459 453 471 14 453 447 492 9 453 471 480 14 447 453 459 14 447 453 471 14 447 492 495 15 447 492 498 16 441 447 453 27 441 447 492 28 531 528 534 1 528 534 540 3 522 519 525 34 510 504 528 9 510 519 522 35 510 519 525 35 504 510 519 9 504 528 531 15 504 528 534 16 498 504 510 27 498 504 528 28 576 573 579 1 573 579 585 3 567 564 570 34 555 564 567 35 555 564 570 35 546 540 573 9 546 555 564 9 540 546 555 14 540 573 576 15 540 573 579 16 534 540 546 27 534 540 573 28 597 594 600 1 594 600 606 3 585 594 597 15 585 594 600 16 579 585 594 28 654 651 657 1 651 657 663 3 627 621 639 14 612 606 651 9 612 621 627 14 612 621 639 14 606 612 621 14 606 651 654 15 606 651 657 16 600 606 612 27 600 606 651 28 726 723 729 1 723 729 735 3 705 702 714 37 696 702 705 37 696 702 714 37 687 696 702 41 678 687 696 42 669 663 723 9 669 678 687 14 663 669 678 14 663 723 726 15 663 723 729 16 657 663 669 27 657 663 723 28 783 780 786 1 780 786 792 3 756 750 768 14 741 735 780 9 741 750 756 14 741 750 768 14 735 741 750 14 735 780 783 15 735 780 786 16 729 735 741 27 729 735 780 28 849 846 852 1 846 852 858 3 816 825 834 20 807 816 825 14 798 792 846 9 798 807 816 14 792 798 807 14 792 846 849 15 792 846 852 16 786 792 798 27 786 792 846 28 906 903 909 1 903 909 915 3 870 864 882 14 864 858 903 9 864 882 891 14 858 864 870 14 858 864 882 14 858 903 906 15 858 903 909 16 852 858 864 27 852 858 903 28 969 966 972 1 966 972 978 3 948 945 954 44 945 954 960 47 939 945 948 44 939 945 954 48 933 930 960 30 933 939 945 47 930 933 939 30 930 960 954 30 921 915 966 9 921 930 933 32 921 930 960 32 915 921 930 33 915 966 969 15 915 966 972 16 909 915 921 27 909 915 966 28 1035 1032 1038 1 1032 1038 1044 3 1002 1011 1020 20 993 1002 1011 14 984 978 1032 9 984 993 1002 14 978 984 993 14 978 1032 1035 15 978 1032 1038 16 972 978 984 27 972 978 1032 28 1071 1068 1074 1 1068 1074 1080 3 1062 1059 1065 34 1050 1044 1068 9 1050 1059 1062 35 1050 1059 1065 35 1044 1050 1059 9 1044 1068 1071 15 1044 1068 1074 16 1038 1044 1050 27 1038 1044 1068 28 1113 1110 1116 1 1110 1116 1122 3 1092 1086 1104 49 1086 1080 1110 9 1080 1086 1092 14 1080 1086 1104 49 1080 1110 1113 15 1080 1110 1116 16 1074 1080 1086 27 1074 1080 1110 28 1158 1155 1161 1 1155 1161 1167 3 1149 1146 1152 34 1137 1146 1149 35 1137 1146 1152 35 1128 1122 1155 9 1128 1137 1146 9 1122 1128 1137 14 1122 1155 1158 15 1122 1155 1161 16 1116 1122 1128 27 1116 1122 1155 28 1179 1176 1182 1 1176 1182 1188 3 1167 1176 1179 15 1167 1176 1182 16 1161 1167 1176 28 1242 1239 1245 1 1239 1245 1251 3 1221 1218 1227 44 1218 1227 1233 47 1212 1218 1221 44 1212 1218 1227 48 1206 1203 1233 30 1206 1212 1218 47 1203 1206 1212 30 1203 1233 1227 30 1194 1188 1239 9 1194 1203 1206 32 1194 1203 1233 32 1188 1194 1203 33 1188 1239 1242 15 1188 1239 1245 16 1182 1188 1194 27 1182 1188 1239 28 1305 1302 1308 1 1302 1308 1314 3 1284 1281 1290 44 1281 1290 1296 47 1275 1281 1284 44 1275 1281 1290 48 1269 1266 1296 30 1269 1275 1281 47 1266 1269 1275 30 1266 1296 1290 30 1257 1251 1302 9 1257 1266 1269 32 1257 1266 1296 32 1251 1257 1266 33 1251 1302 1305 15 1251 1302 1308 16 1245 1251 1257 27 1245 1251 1302 28 1347 1344 1350 1 1344 1350 1356 3 1326 1320 1338 49 1320 1314 1344 9 1314 1320 1326 14 1314 1320 1338 49 1314 1344 1347 15 1314 1344 1350 16 1308 1314 1320 27 1308 1314 1344 28 1404 1401 1407 1 1401 1407 1413 3 1368 1362 1380 14 1362 1356 1401 9 1362 1380 1389 14 1356 1362 1368 14 1356 1362 1380 14 1356 1401 1404 15 1356 1401 1407 16 1350 1356 1362 27 1350 1356 1401 28 1425 1422 1428 1 1422 1428 1434 3 1413 1422 1425 15 1413 1422 1428 16 1407 1413 1422 28 1482 1479 1485 1 1479 1485 1491 3 1446 1440 1458 14 1440 1434 1479 9 1440 1458 1467 14 1434 1440 1446 14 1434 1440 1458 14 1434 1479 1482 15 1434 1479 1485 16 1428 1434 1440 27 1428 1434 1479 28 1503 1500 1506 1 1500 1506 1512 3 1491 1500 1503 15 1491 1500 1506 16 1485 1491 1500 28 1554 1551 1557 1 1551 1557 1563 3 1533 1539 1545 56 1530 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15 6981 7035 7041 16 6975 6981 6987 27 6975 6981 7035 28 7110 7107 7113 1 7107 7113 7119 3 7089 7086 7098 37 7080 7086 7089 37 7080 7086 7098 37 7071 7080 7086 41 7062 7071 7080 42 7053 7047 7107 9 7053 7062 7071 14 7047 7053 7062 14 7047 7107 7110 15 7047 7107 7113 16 7041 7047 7053 27 7041 7047 7107 28 7158 7155 7161 1 7155 7161 7167 3 7131 7125 7143 14 7125 7119 7155 9 7119 7125 7131 14 7119 7125 7143 14 7119 7155 7158 15 7119 7155 7161 16 7113 7119 7125 27 7113 7119 7155 28 7215 7212 7218 1 7212 7218 7224 3 7179 7173 7191 14 7173 7167 7212 9 7173 7191 7200 14 7167 7173 7179 14 7167 7173 7191 14 7167 7212 7215 15 7167 7212 7218 16 7161 7167 7173 27 7161 7167 7212 28 7257 7254 7260 1 7254 7260 7266 3 7236 7230 7248 49 7230 7224 7254 9 7224 7230 7236 14 7224 7230 7248 49 7224 7254 7257 15 7224 7254 7260 16 7218 7224 7230 27 7218 7224 7254 28 7299 7296 7302 1 7296 7302 7308 3 7278 7272 7290 49 7272 7266 7296 9 7266 7272 7278 14 7266 7272 7290 49 7266 7296 7299 15 7266 7296 7302 16 7260 7266 7272 27 7260 7266 7296 28 7359 7356 7362 1 7356 7362 7368 3 7338 7344 7350 30 7332 7338 7344 30 7326 7323 7350 30 7326 7332 7338 30 7323 7326 7332 30 7323 7350 7344 30 7314 7308 7356 9 7314 7323 7326 32 7314 7323 7350 32 7308 7314 7323 33 7308 7356 7359 15 7308 7356 7362 16 7302 7308 7314 27 7302 7308 7356 28 7431 7428 7434 1 7428 7434 7440 3 7410 7407 7419 37 7401 7407 7410 37 7401 7407 7419 37 7392 7401 7407 41 7383 7392 7401 42 7374 7368 7428 9 7374 7383 7392 14 7368 7374 7383 14 7368 7428 7431 15 7368 7428 7434 16 7362 7368 7374 27 7362 7368 7428 28 7473 7470 7476 1 7470 7476 7482 3 7452 7446 7464 49 7446 7440 7470 9 7440 7446 7452 14 7440 7446 7464 49 7440 7470 7473 15 7440 7470 7476 16 7434 7440 7446 27 7434 7440 7470 28 7494 7491 7497 1 7491 7497 7503 3 7482 7491 7494 15 7482 7491 7497 16 7476 7482 7491 28 7536 7533 7539 1 7533 7539 7545 3 7515 7509 7527 49 7509 7503 7533 9 7503 7509 7515 14 7503 7509 7527 49 7503 7533 7536 15 7503 7533 7539 16 7497 7503 7509 27 7497 7503 7533 28 7608 7605 7611 1 7605 7611 7617 3 7590 7596 7602 69 7584 7590 7596 30 7578 7575 7602 70 7578 7584 7590 30 7575 7578 7584 72 7575 7602 7596 73 7569 7575 7578 75 7569 7575 7602 76 7563 7560 7602 77 7563 7569 7575 78 7560 7563 7569 80 7560 7602 7575 81 7560 7602 7596 82 7551 7545 7605 9 7551 7560 7563 84 7551 7560 7602 85 7545 7551 7560 86 7545 7605 7608 15 7545 7605 7611 16 7539 7545 7551 27 7539 7545 7605 28 7644 7641 7647 1 7641 7647 7653 3 7635 7632 7638 34 7623 7617 7641 9 7623 7632 7635 35 7623 7632 7638 35 7617 7623 7632 9 7617 7641 7644 15 7617 7641 7647 16 7611 7617 7623 27 7611 7617 7641 28 7674 7671 7677 1 7671 7677 7683 3 7659 7653 7671 9 7653 7671 7674 15 7653 7671 7677 16 7647 7653 7659 27 7647 7653 7671 28 7737 7734 7740 1 7734 7740 7746 3 7716 7713 7722 44 7713 7722 7728 47 7707 7713 7716 44 7707 7713 7722 48 7701 7698 7728 30 7701 7707 7713 47 7698 7701 7707 30 7698 7728 7722 30 7689 7683 7734 9 7689 7698 7701 32 7689 7698 7728 32 7683 7689 7698 33 7683 7734 7737 15 7683 7734 7740 16 7677 7683 7689 27 7677 7683 7734 28 7803 7800 7806 34 7770 7779 7788 20 7761 7770 7779 14 7752 7746 7800 9 7752 7761 7770 14 7746 7752 7761 14 7746 7800 7803 35 7746 7800 7806 35 7740 7746 7752 27 7740 7746 7800 28 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 54 51 57 60 1 54 51 -57 60 2 51 57 63 66 3 33 27 36 39 9 30 27 36 39 9 27 36 39 42 9 27 36 39 45 9 27 36 39 48 9 24 18 12 51 10 24 18 27 30 10 24 18 27 33 10 24 18 27 36 10 21 18 12 51 10 21 18 27 30 10 21 18 27 33 10 21 18 27 36 10 15 12 18 21 10 15 12 18 24 10 15 12 18 27 10 15 12 51 54 3 15 12 51 57 3 12 18 27 30 10 12 18 27 33 10 12 51 57 60 2 9 0 12 15 10 9 0 12 18 10 9 0 12 51 10 6 0 12 15 10 6 0 12 18 10 6 0 12 51 10 3 0 12 15 10 3 0 12 18 10 3 0 12 51 10 0 12 18 21 10 0 12 18 24 10 96 93 99 102 1 96 93 -99 102 2 93 99 105 108 3 81 78 84 87 1 81 78 -84 87 2 81 78 84 90 1 81 78 -84 90 2 75 69 63 93 10 75 69 78 81 3 75 69 78 84 3 72 69 63 93 10 72 69 78 81 3 72 69 78 84 3 69 78 84 87 2 69 78 84 90 2 66 63 69 72 10 66 63 69 75 10 66 63 69 78 10 66 63 93 96 3 66 63 93 99 3 63 93 99 102 2 60 57 63 66 3 60 57 63 69 3 60 57 63 93 3 57 63 69 72 10 57 63 69 75 10 153 150 156 159 1 153 150 -156 159 2 150 156 162 165 3 135 129 138 141 10 135 129 138 144 10 135 129 138 147 10 132 129 138 141 10 132 129 138 144 10 132 129 138 147 10 126 117 111 129 10 123 117 111 129 10 120 117 111 129 10 117 111 129 132 10 117 111 129 135 10 114 111 105 150 10 114 111 117 120 10 114 111 117 123 10 114 111 117 126 10 114 111 129 132 10 114 111 129 135 10 114 111 129 138 10 111 129 138 141 10 111 129 138 144 10 111 129 138 147 10 108 105 111 114 10 108 105 111 117 10 108 105 111 129 10 108 105 150 153 3 108 105 150 156 3 105 111 117 120 10 105 111 117 123 10 105 111 117 126 10 105 111 129 132 10 105 111 129 135 10 105 150 156 159 2 102 99 105 108 3 102 99 105 111 3 102 99 105 150 3 99 105 111 114 10 213 210 216 219 1 213 210 -216 219 2 210 216 222 225 3 201 198 204 207 13 195 192 198 201 13 195 192 198 204 13 192 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3 219 216 222 228 3 219 216 222 255 3 216 222 228 231 10 216 222 228 234 10 309 306 312 315 1 309 306 -312 315 2 306 312 318 321 3 288 282 291 294 9 285 282 291 294 9 282 291 294 297 9 282 291 294 300 9 282 291 294 303 9 279 273 267 306 10 279 273 282 285 10 279 273 282 288 10 279 273 282 291 10 276 273 267 306 10 276 273 282 285 10 276 273 282 288 10 276 273 282 291 10 270 267 273 276 10 270 267 273 279 10 270 267 273 282 10 270 267 306 309 3 270 267 306 312 3 267 273 282 285 10 267 273 282 288 10 267 306 312 315 2 264 261 267 270 3 264 261 267 273 3 264 261 267 306 3 261 267 273 276 10 261 267 273 279 10 366 363 369 372 1 366 363 -369 372 2 363 369 375 378 3 348 339 333 351 10 345 339 333 351 10 342 339 333 351 10 339 333 351 354 10 339 333 351 357 10 339 333 351 360 10 336 333 339 342 10 336 333 339 345 10 336 333 339 348 10 336 333 351 354 10 336 333 351 357 10 336 333 351 360 10 330 324 318 363 10 330 324 333 336 10 330 324 333 339 10 330 324 333 351 10 327 324 318 363 10 327 324 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399 402 10 381 390 399 405 10 378 375 381 384 10 378 375 381 387 10 378 375 381 390 10 378 375 435 438 3 378 375 435 441 3 375 381 390 393 10 375 381 390 396 10 375 435 441 444 2 372 369 375 378 3 372 369 375 381 3 372 369 375 435 3 369 375 381 384 10 369 375 381 387 10 495 492 498 501 1 495 492 -498 501 2 492 498 504 507 3 477 471 480 483 10 477 471 480 486 10 477 471 480 489 10 474 471 480 483 10 474 471 480 486 10 474 471 480 489 10 468 459 453 471 10 465 459 453 471 10 462 459 453 471 10 459 453 471 474 10 459 453 471 477 10 456 453 447 492 10 456 453 459 462 10 456 453 459 465 10 456 453 459 468 10 456 453 471 474 10 456 453 471 477 10 456 453 471 480 10 453 471 480 483 10 453 471 480 486 10 453 471 480 489 10 450 447 453 456 10 450 447 453 459 10 450 447 453 471 10 450 447 492 495 3 450 447 492 498 3 447 453 459 462 10 447 453 459 465 10 447 453 459 468 10 447 453 471 474 10 447 453 471 477 10 447 492 498 501 2 444 441 447 450 3 444 441 447 453 3 444 441 447 492 3 441 447 453 456 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10 1014 1011 1020 1023 10 1014 1011 1020 1026 10 1014 1011 1020 1029 10 1008 1002 1011 1014 10 1008 1002 1011 1017 10 1008 1002 1011 1020 10 1005 1002 1011 1014 10 1005 1002 1011 1017 10 1005 1002 1011 1020 10 1002 1011 1020 1023 10 1002 1011 1020 1026 10 1002 1011 1020 1029 10 999 993 1002 1005 10 999 993 1002 1008 10 999 993 1002 1011 10 996 993 1002 1005 10 996 993 1002 1008 10 996 993 1002 1011 10 993 1002 1011 1014 10 993 1002 1011 1017 10 990 984 978 1032 10 990 984 993 996 10 990 984 993 999 10 990 984 993 1002 10 987 984 978 1032 10 987 984 993 996 10 987 984 993 999 10 987 984 993 1002 10 984 993 1002 1005 10 984 993 1002 1008 10 981 978 984 987 10 981 978 984 990 10 981 978 984 993 10 981 978 1032 1035 3 981 978 1032 1038 3 978 984 993 996 10 978 984 993 999 10 978 1032 1038 1041 2 975 972 978 981 3 975 972 978 984 3 975 972 978 1032 3 972 978 984 987 10 972 978 984 990 10 1071 1068 1074 1077 1 1071 1068 -1074 1077 2 1068 1074 1080 1083 3 1056 1050 1044 1068 10 1056 1050 1059 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3 2784 2781 2787 2817 3 2781 2787 2793 2796 10 2886 2883 2889 2892 1 2886 2883 -2889 2892 2 2883 2889 2895 2898 3 2868 2862 2871 2874 10 2868 2862 2871 2877 10 2868 2862 2871 2880 10 2865 2862 2871 2874 10 2865 2862 2871 2877 10 2865 2862 2871 2880 10 2859 2853 2862 2865 10 2859 2853 2862 2868 10 2859 2853 2862 2871 10 2856 2853 2862 2865 10 2856 2853 2862 2868 10 2856 2853 2862 2871 10 2853 2862 2871 2874 10 2853 2862 2871 2877 10 2853 2862 2871 2880 10 2850 2844 2853 2856 10 2850 2844 2853 2859 10 2850 2844 2853 2862 10 2847 2844 2853 2856 10 2847 2844 2853 2859 10 2847 2844 2853 2862 10 2844 2853 2862 2865 10 2844 2853 2862 2868 10 2841 2835 2829 2883 10 2841 2835 2844 2847 10 2841 2835 2844 2850 10 2841 2835 2844 2853 10 2838 2835 2829 2883 10 2838 2835 2844 2847 10 2838 2835 2844 2850 10 2838 2835 2844 2853 10 2835 2844 2853 2856 10 2835 2844 2853 2859 10 2832 2829 2835 2838 10 2832 2829 2835 2841 10 2832 2829 2835 2844 10 2832 2829 2883 2886 3 2832 2829 2883 2889 3 2829 2835 2844 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3 3177 3174 3222 3228 3 3174 3222 3228 3231 2 3171 3168 3174 3177 3 3171 3168 3174 3180 3 3171 3168 3174 3222 3 3168 3174 3180 3183 10 3168 3174 3180 3186 10 3267 3264 3270 3273 1 3267 3264 -3270 3273 2 3264 3270 3276 3279 3 3252 3249 3255 3258 1 3252 3249 -3255 3258 2 3252 3249 3255 3261 1 3252 3249 -3255 3261 2 3246 3240 3234 3264 10 3246 3240 3249 3252 3 3246 3240 3249 3255 3 3243 3240 3234 3264 10 3243 3240 3249 3252 3 3243 3240 3249 3255 3 3240 3249 3255 3258 2 3240 3249 3255 3261 2 3237 3234 3240 3243 10 3237 3234 3240 3246 10 3237 3234 3240 3249 10 3237 3234 3264 3267 3 3237 3234 3264 3270 3 3234 3264 3270 3273 2 3231 3228 3234 3237 3 3231 3228 3234 3240 3 3231 3228 3234 3264 3 3228 3234 3240 3243 10 3228 3234 3240 3246 10 3318 3315 3321 3324 1 3318 3315 -3321 3324 2 3315 3321 3327 3330 3 3303 3300 3306 3309 1 3303 3300 -3306 3309 2 3303 3300 3306 3312 1 3303 3300 -3306 3312 2 3297 3291 3300 3303 3 3297 3291 3300 3306 3 3294 3291 3300 3303 3 3294 3291 3300 3306 3 3291 3300 3306 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3621 3627 3636 3 3696 3693 3699 3702 1 3696 3693 -3699 3702 2 3693 3699 3705 3708 3 3678 3672 3681 3684 10 3678 3672 3681 3687 10 3678 3672 3681 3690 10 3675 3672 3681 3684 10 3675 3672 3681 3687 10 3675 3672 3681 3690 10 3669 3660 3654 3672 10 3666 3660 3654 3672 10 3663 3660 3654 3672 10 3660 3654 3672 3675 10 3660 3654 3672 3678 10 3657 3654 3648 3693 10 3657 3654 3660 3663 10 3657 3654 3660 3666 10 3657 3654 3660 3669 10 3657 3654 3672 3675 10 3657 3654 3672 3678 10 3657 3654 3672 3681 10 3654 3672 3681 3684 10 3654 3672 3681 3687 10 3654 3672 3681 3690 10 3651 3648 3654 3657 10 3651 3648 3654 3660 10 3651 3648 3654 3672 10 3651 3648 3693 3696 3 3651 3648 3693 3699 3 3648 3654 3660 3663 10 3648 3654 3660 3666 10 3648 3654 3660 3669 10 3648 3654 3672 3675 10 3648 3654 3672 3678 10 3648 3693 3699 3702 2 3645 3642 3648 3651 3 3645 3642 3648 3654 3 3645 3642 3648 3693 3 3642 3648 3654 3657 10 3753 3750 3756 3759 1 3753 3750 -3756 3759 2 3750 3756 3762 3765 3 3735 3726 3720 3738 10 3732 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3798 3795 3801 3804 14 3798 3795 3801 3813 14 3795 3801 3804 3807 14 3795 3801 3804 3810 14 3795 3801 3813 3816 14 3795 3801 3813 3819 14 3792 3786 3795 3798 15 3792 3786 3795 3801 15 3789 3786 3795 3798 15 3789 3786 3795 3801 15 3783 3777 3786 3789 10 3783 3777 3786 3792 10 3783 3777 3786 3795 10 3780 3777 3786 3789 10 3780 3777 3786 3792 10 3780 3777 3786 3795 10 3777 3786 3795 3798 15 3774 3768 3762 3822 10 3774 3768 3777 3780 10 3774 3768 3777 3783 10 3774 3768 3777 3786 10 3771 3768 3762 3822 10 3771 3768 3777 3780 10 3771 3768 3777 3783 10 3771 3768 3777 3786 10 3768 3777 3786 3789 10 3768 3777 3786 3792 10 3765 3762 3768 3771 10 3765 3762 3768 3774 10 3765 3762 3768 3777 10 3765 3762 3822 3825 3 3765 3762 3822 3828 3 3762 3768 3777 3780 10 3762 3768 3777 3783 10 3762 3822 3828 3831 2 3759 3756 3762 3765 3 3759 3756 3762 3768 3 3759 3756 3762 3822 3 3756 3762 3768 3771 10 3756 3762 3768 3774 10 3867 3864 3870 3873 1 3867 3864 -3870 3873 2 3864 3870 3876 3879 3 3852 3849 3855 3858 1 3852 3849 -3855 3858 2 3852 3849 3855 3861 1 3852 3849 -3855 3861 2 3846 3840 3834 3864 10 3846 3840 3849 3852 3 3846 3840 3849 3855 3 3843 3840 3834 3864 10 3843 3840 3849 3852 3 3843 3840 3849 3855 3 3840 3849 3855 3858 2 3840 3849 3855 3861 2 3837 3834 3840 3843 10 3837 3834 3840 3846 10 3837 3834 3840 3849 10 3837 3834 3864 3867 3 3837 3834 3864 3870 3 3834 3864 3870 3873 2 3831 3828 3834 3837 3 3831 3828 3834 3840 3 3831 3828 3834 3864 3 3828 3834 3840 3843 10 3828 3834 3840 3846 10 3897 3894 3900 3903 1 3897 3894 -3900 3903 2 3894 3900 3906 3909 3 3891 3882 3876 3894 10 3888 3882 3876 3894 10 3885 3882 3876 3894 10 3879 3876 3882 3885 10 3879 3876 3882 3888 10 3879 3876 3882 3891 10 3879 3876 3894 3897 3 3879 3876 3894 3900 3 3876 3894 3900 3903 2 3873 3870 3876 3879 3 3873 3870 3876 3882 3 3873 3870 3876 3894 3 3870 3876 3882 3885 10 3870 3876 3882 3888 10 3870 3876 3882 3891 10 3963 3960 3966 3969 1 3963 3960 -3966 3969 2 3960 3966 3972 3975 3 3945 3939 3948 3951 10 3945 3939 3948 3954 10 3945 3939 3948 3957 10 3942 3939 3948 3951 10 3942 3939 3948 3954 10 3942 3939 3948 3957 10 3936 3930 3939 3942 10 3936 3930 3939 3945 10 3936 3930 3939 3948 10 3933 3930 3939 3942 10 3933 3930 3939 3945 10 3933 3930 3939 3948 10 3930 3939 3948 3951 10 3930 3939 3948 3954 10 3930 3939 3948 3957 10 3927 3921 3930 3933 10 3927 3921 3930 3936 10 3927 3921 3930 3939 10 3924 3921 3930 3933 10 3924 3921 3930 3936 10 3924 3921 3930 3939 10 3921 3930 3939 3942 10 3921 3930 3939 3945 10 3918 3912 3906 3960 10 3918 3912 3921 3924 10 3918 3912 3921 3927 10 3918 3912 3921 3930 10 3915 3912 3906 3960 10 3915 3912 3921 3924 10 3915 3912 3921 3927 10 3915 3912 3921 3930 10 3912 3921 3930 3933 10 3912 3921 3930 3936 10 3909 3906 3912 3915 10 3909 3906 3912 3918 10 3909 3906 3912 3921 10 3909 3906 3960 3963 3 3909 3906 3960 3966 3 3906 3912 3921 3924 10 3906 3912 3921 3927 10 3906 3960 3966 3969 2 3903 3900 3906 3909 3 3903 3900 3906 3912 3 3903 3900 3906 3960 3 3900 3906 3912 3915 10 3900 3906 3912 3918 10 4020 4017 4023 4026 1 4020 4017 -4023 4026 2 4017 4023 4029 4032 3 4002 3993 3987 4005 10 3999 3993 3987 4005 10 3996 3993 3987 4005 10 3993 3987 4005 4008 10 3993 3987 4005 4011 10 3993 3987 4005 4014 10 3990 3987 3993 3996 10 3990 3987 3993 3999 10 3990 3987 3993 4002 10 3990 3987 4005 4008 10 3990 3987 4005 4011 10 3990 3987 4005 4014 10 3984 3978 3972 4017 10 3984 3978 3987 3990 10 3984 3978 3987 3993 10 3984 3978 3987 4005 10 3981 3978 3972 4017 10 3981 3978 3987 3990 10 3981 3978 3987 3993 10 3981 3978 3987 4005 10 3978 3987 3993 3996 10 3978 3987 3993 3999 10 3978 3987 3993 4002 10 3978 3987 4005 4008 10 3978 3987 4005 4011 10 3978 3987 4005 4014 10 3975 3972 3978 3981 10 3975 3972 3978 3984 10 3975 3972 3978 3987 10 3975 3972 4017 4020 3 3975 3972 4017 4023 3 3972 3978 3987 3990 10 3972 4017 4023 4026 2 3969 3966 3972 3975 3 3969 3966 3972 3978 3 3969 3966 3972 4017 3 3966 3972 3978 3981 10 3966 3972 3978 3984 10 4083 4089 4092 4095 3 4083 4089 4092 4098 3 4083 4089 4119 4122 3 4068 4062 4071 4074 10 4068 4062 4071 4077 10 4068 4062 4071 4080 10 4065 4062 4071 4074 10 4065 4062 4071 4077 10 4065 4062 4071 4080 10 4059 4053 4062 4065 10 4059 4053 4062 4068 10 4059 4053 4062 4071 10 4056 4053 4062 4065 10 4056 4053 4062 4068 10 4056 4053 4062 4071 10 4053 4062 4071 4074 10 4053 4062 4071 4077 10 4053 4062 4071 4080 10 4050 4044 4053 4056 10 4050 4044 4053 4059 10 4050 4044 4053 4062 10 4047 4044 4053 4056 10 4047 4044 4053 4059 10 4047 4044 4053 4062 10 4044 4053 4062 4065 10 4044 4053 4062 4068 10 4041 4035 4029 4083 10 4041 4035 4044 4047 10 4041 4035 4044 4050 10 4041 4035 4044 4053 10 4038 4035 4029 4083 10 4038 4035 4044 4047 10 4038 4035 4044 4050 10 4038 4035 4044 4053 10 4035 4044 4053 4056 10 4035 4044 4053 4059 10 4032 4029 4035 4038 10 4032 4029 4035 4041 10 4032 4029 4035 4044 10 4032 4029 4083 4086 3 4032 4029 4083 4089 3 4029 4035 4044 4047 10 4029 4035 4044 4050 10 4026 4023 4029 4032 3 4026 4023 4029 4035 3 4026 4023 4029 4083 3 4023 4029 4035 4038 10 4023 4029 4035 4041 10 4128 4125 4131 4134 1 4128 4125 -4131 4134 2 4125 4131 4137 4140 3 4122 4119 4125 4128 3 4122 4119 4125 4131 3 4119 4125 4131 4134 2 4116 4110 4119 4122 10 4116 4110 4119 4125 10 4113 4110 4119 4122 10 4113 4110 4119 4125 10 4107 4101 4110 4113 10 4107 4101 4110 4116 10 4107 4101 4110 4119 10 4104 4101 4110 4113 10 4104 4101 4110 4116 10 4104 4101 4110 4119 10 4101 4110 4119 4122 10 4098 4092 4089 4119 3 4098 4092 4101 4104 10 4098 4092 4101 4107 10 4098 4092 4101 4110 10 4095 4092 4089 4119 3 4095 4092 4101 4104 10 4095 4092 4101 4107 10 4095 4092 4101 4110 10 4092 4089 4119 4122 3 4092 4101 4110 4113 10 4092 4101 4110 4116 10 4089 4092 4101 4104 10 4089 4092 4101 4107 10 4089 4119 4110 4113 10 4089 4119 4110 4116 10 4176 4173 4179 4182 1 4176 4173 -4179 4182 2 4173 4179 4185 4188 3 4158 4149 4143 4161 10 4155 4149 4143 4161 10 4152 4149 4143 4161 10 4149 4143 4161 4164 10 4149 4143 4161 4167 10 4149 4143 4161 4170 10 4146 4143 4137 4173 10 4146 4143 4149 4152 10 4146 4143 4149 4155 10 4146 4143 4149 4158 10 4146 4143 4161 4164 10 4146 4143 4161 4167 10 4146 4143 4161 4170 10 4140 4137 4143 4146 10 4140 4137 4143 4149 10 4140 4137 4143 4161 10 4140 4137 4173 4176 3 4140 4137 4173 4179 3 4137 4143 4149 4152 10 4137 4143 4149 4155 10 4137 4143 4149 4158 10 4137 4143 4161 4164 10 4137 4143 4161 4167 10 4137 4143 4161 4170 10 4137 4173 4179 4182 2 4134 4131 4137 4140 3 4134 4131 4137 4143 3 4134 4131 4137 4173 3 4131 4137 4143 4146 10 4239 4236 4242 4245 1 4239 4236 -4242 4245 2 4236 4242 4248 4251 3 4227 4224 4230 4233 13 4221 4218 4215 4224 16 4218 4215 4224 4227 13 4215 4224 4230 4233 13 4212 4209 4215 4218 13 4212 4209 4215 4224 13 4209 4215 4218 4221 16 4209 4215 4224 4227 13 4206 4203 4200 4230 13 4206 4203 4209 4212 13 4206 4203 4209 4215 13 4203 4200 4230 4233 13 4200 4203 4209 4212 13 4200 4230 4224 4227 13 4197 4191 4185 4236 10 4197 4191 4200 4203 3 4197 4191 4200 4230 3 4194 4191 4185 4236 10 4194 4191 4200 4203 3 4194 4191 4200 4230 3 4191 4200 4203 4206 13 4191 4200 4230 4233 13 4188 4185 4191 4194 10 4188 4185 4191 4197 10 4188 4185 4191 4200 10 4188 4185 4236 4239 3 4188 4185 4236 4242 3 4185 4236 4242 4245 2 4182 4179 4185 4188 3 4182 4179 4185 4191 3 4182 4179 4185 4236 3 4179 4185 4191 4194 10 4179 4185 4191 4197 10 4275 4272 4278 4281 1 4275 4272 -4278 4281 2 4272 4278 4284 4287 3 4260 4254 4248 4272 10 4260 4254 4263 4266 3 4260 4254 4263 4269 3 4257 4254 4248 4272 10 4257 4254 4263 4266 3 4257 4254 4263 4269 3 4251 4248 4254 4257 10 4251 4248 4254 4260 10 4251 4248 4254 4263 10 4251 4248 4272 4275 3 4251 4248 4272 4278 3 4248 4272 4278 4281 2 4245 4242 4248 4251 3 4245 4242 4248 4254 3 4245 4242 4248 4272 3 4242 4248 4254 4257 10 4242 4248 4254 4260 10 4308 4305 4311 4314 1 4308 4305 -4311 4314 2 4305 4311 4317 4320 3 4296 4290 4284 4305 10 4296 4290 4299 4302 17 4293 4290 4284 4305 10 4293 4290 4299 4302 17 4287 4284 4290 4293 10 4287 4284 4290 4296 10 4287 4284 4290 4299 10 4287 4284 4305 4308 3 4287 4284 4305 4311 3 4284 4290 4299 4302 17 4284 4305 4311 4314 2 4281 4278 4284 4287 3 4281 4278 4284 4290 3 4281 4278 4284 4305 3 4278 4284 4290 4293 10 4278 4284 4290 4296 10 4365 4362 4368 4371 1 4365 4362 -4368 4371 2 4362 4368 4374 4377 3 4347 4338 4332 4350 10 4344 4338 4332 4350 10 4341 4338 4332 4350 10 4338 4332 4350 4353 10 4338 4332 4350 4356 10 4338 4332 4350 4359 10 4335 4332 4338 4341 10 4335 4332 4338 4344 10 4335 4332 4338 4347 10 4335 4332 4350 4353 10 4335 4332 4350 4356 10 4335 4332 4350 4359 10 4329 4323 4317 4362 10 4329 4323 4332 4335 10 4329 4323 4332 4338 10 4329 4323 4332 4350 10 4326 4323 4317 4362 10 4326 4323 4332 4335 10 4326 4323 4332 4338 10 4326 4323 4332 4350 10 4323 4332 4338 4341 10 4323 4332 4338 4344 10 4323 4332 4338 4347 10 4323 4332 4350 4353 10 4323 4332 4350 4356 10 4323 4332 4350 4359 10 4320 4317 4323 4326 10 4320 4317 4323 4329 10 4320 4317 4323 4332 10 4320 4317 4362 4365 3 4320 4317 4362 4368 3 4317 4323 4332 4335 10 4317 4362 4368 4371 2 4314 4311 4317 4320 3 4314 4311 4317 4323 3 4314 4311 4317 4362 3 4311 4317 4323 4326 10 4311 4317 4323 4329 10 4401 4398 4404 4407 1 4401 4398 -4404 4407 2 4398 4404 4410 4413 3 4386 4380 4374 4398 10 4386 4380 4389 4392 3 4386 4380 4389 4395 3 4383 4380 4374 4398 10 4383 4380 4389 4392 3 4383 4380 4389 4395 3 4377 4374 4380 4383 10 4377 4374 4380 4386 10 4377 4374 4380 4389 10 4377 4374 4398 4401 3 4377 4374 4398 4404 3 4374 4398 4404 4407 2 4371 4368 4374 4377 3 4371 4368 4374 4380 3 4371 4368 4374 4398 3 4368 4374 4380 4383 10 4368 4374 4380 4386 10 4431 4428 4434 4437 1 4431 4428 -4434 4437 2 4428 4434 4440 4443 3 4425 4416 4410 4428 10 4422 4416 4410 4428 10 4419 4416 4410 4428 10 4413 4410 4416 4419 10 4413 4410 4416 4422 10 4413 4410 4416 4425 10 4413 4410 4428 4431 3 4413 4410 4428 4434 3 4410 4428 4434 4437 2 4407 4404 4410 4413 3 4407 4404 4410 4416 3 4407 4404 4410 4428 3 4404 4410 4416 4419 10 4404 4410 4416 4422 10 4404 4410 4416 4425 10 4479 4476 4482 4485 1 4479 4476 -4482 4485 2 4476 4482 4488 4491 3 4461 4452 4446 4464 10 4458 4452 4446 4464 10 4455 4452 4446 4464 10 4452 4446 4464 4467 10 4452 4446 4464 4470 10 4452 4446 4464 4473 10 4449 4446 4440 4476 10 4449 4446 4452 4455 10 4449 4446 4452 4458 10 4449 4446 4452 4461 10 4449 4446 4464 4467 10 4449 4446 4464 4470 10 4449 4446 4464 4473 10 4443 4440 4446 4449 10 4443 4440 4446 4452 10 4443 4440 4446 4464 10 4443 4440 4476 4479 3 4443 4440 4476 4482 3 4440 4446 4452 4455 10 4440 4446 4452 4458 10 4440 4446 4452 4461 10 4440 4446 4464 4467 10 4440 4446 4464 4470 10 4440 4446 4464 4473 10 4440 4476 4482 4485 2 4437 4434 4440 4443 3 4437 4434 4440 4446 3 4437 4434 4440 4476 3 4434 4440 4446 4449 10 4551 4548 4554 4557 1 4551 4548 -4554 4557 2 4548 4554 4560 4563 3 4536 4530 4527 4539 14 4533 4530 4527 4539 14 4530 4527 4539 4542 14 4530 4527 4539 4545 14 4524 4521 4527 4530 14 4524 4521 4527 4539 14 4521 4527 4530 4533 14 4521 4527 4530 4536 14 4521 4527 4539 4542 14 4521 4527 4539 4545 14 4518 4512 4521 4524 15 4518 4512 4521 4527 15 4515 4512 4521 4524 15 4515 4512 4521 4527 15 4509 4503 4512 4515 10 4509 4503 4512 4518 10 4509 4503 4512 4521 10 4506 4503 4512 4515 10 4506 4503 4512 4518 10 4506 4503 4512 4521 10 4503 4512 4521 4524 15 4500 4494 4488 4548 10 4500 4494 4503 4506 10 4500 4494 4503 4509 10 4500 4494 4503 4512 10 4497 4494 4488 4548 10 4497 4494 4503 4506 10 4497 4494 4503 4509 10 4497 4494 4503 4512 10 4494 4503 4512 4515 10 4494 4503 4512 4518 10 4491 4488 4494 4497 10 4491 4488 4494 4500 10 4491 4488 4494 4503 10 4491 4488 4548 4551 3 4491 4488 4548 4554 3 4488 4494 4503 4506 10 4488 4494 4503 4509 10 4488 4548 4554 4557 2 4485 4482 4488 4491 3 4485 4482 4488 4494 3 4485 4482 4488 4548 3 4482 4488 4494 4497 10 4482 4488 4494 4500 10 4623 4620 4626 4629 1 4623 4620 -4626 4629 2 4620 4626 4632 4635 3 4608 4602 4599 4611 14 4605 4602 4599 4611 14 4602 4599 4611 4614 14 4602 4599 4611 4617 14 4596 4593 4599 4602 14 4596 4593 4599 4611 14 4593 4599 4602 4605 14 4593 4599 4602 4608 14 4593 4599 4611 4614 14 4593 4599 4611 4617 14 4590 4584 4593 4596 15 4590 4584 4593 4599 15 4587 4584 4593 4596 15 4587 4584 4593 4599 15 4581 4575 4584 4587 10 4581 4575 4584 4590 10 4581 4575 4584 4593 10 4578 4575 4584 4587 10 4578 4575 4584 4590 10 4578 4575 4584 4593 10 4575 4584 4593 4596 15 4572 4566 4560 4620 10 4572 4566 4575 4578 10 4572 4566 4575 4581 10 4572 4566 4575 4584 10 4569 4566 4560 4620 10 4569 4566 4575 4578 10 4569 4566 4575 4581 10 4569 4566 4575 4584 10 4566 4575 4584 4587 10 4566 4575 4584 4590 10 4563 4560 4566 4569 10 4563 4560 4566 4572 10 4563 4560 4566 4575 10 4563 4560 4620 4623 3 4563 4560 4620 4626 3 4560 4566 4575 4578 10 4560 4566 4575 4581 10 4560 4620 4626 4629 2 4557 4554 4560 4563 3 4557 4554 4560 4566 3 4557 4554 4560 4620 3 4554 4560 4566 4569 10 4554 4560 4566 4572 10 4653 4650 4656 4659 1 4653 4650 -4656 4659 2 4650 4656 4662 4665 3 4647 4638 4632 4650 10 4644 4638 4632 4650 10 4641 4638 4632 4650 10 4635 4632 4638 4641 10 4635 4632 4638 4644 10 4635 4632 4638 4647 10 4635 4632 4650 4653 3 4635 4632 4650 4656 3 4632 4650 4656 4659 2 4629 4626 4632 4635 3 4629 4626 4632 4638 3 4629 4626 4632 4650 3 4626 4632 4638 4641 10 4626 4632 4638 4644 10 4626 4632 4638 4647 10 4683 4680 4686 4689 1 4683 4680 -4686 4689 2 4680 4686 4692 4695 3 4677 4668 4662 4680 10 4674 4668 4662 4680 10 4671 4668 4662 4680 10 4665 4662 4668 4671 10 4665 4662 4668 4674 10 4665 4662 4668 4677 10 4665 4662 4680 4683 3 4665 4662 4680 4686 3 4662 4680 4686 4689 2 4659 4656 4662 4665 3 4659 4656 4662 4668 3 4659 4656 4662 4680 3 4656 4662 4668 4671 10 4656 4662 4668 4674 10 4656 4662 4668 4677 10 4713 4710 4716 4719 1 4713 4710 -4716 4719 2 4710 4716 4722 4725 3 4707 4698 4692 4710 10 4704 4698 4692 4710 10 4701 4698 4692 4710 10 4695 4692 4698 4701 10 4695 4692 4698 4704 10 4695 4692 4698 4707 10 4695 4692 4710 4713 3 4695 4692 4710 4716 3 4692 4710 4716 4719 2 4689 4686 4692 4695 3 4689 4686 4692 4698 3 4689 4686 4692 4710 3 4686 4692 4698 4701 10 4686 4692 4698 4704 10 4686 4692 4698 4707 10 4770 4767 4773 4776 1 4770 4767 -4773 4776 2 4767 4773 4779 4782 3 4752 4746 4755 4758 10 4752 4746 4755 4761 10 4752 4746 4755 4764 10 4749 4746 4755 4758 10 4749 4746 4755 4761 10 4749 4746 4755 4764 10 4743 4734 4728 4746 10 4740 4734 4728 4746 10 4737 4734 4728 4746 10 4734 4728 4746 4749 10 4734 4728 4746 4752 10 4731 4728 4722 4767 10 4731 4728 4734 4737 10 4731 4728 4734 4740 10 4731 4728 4734 4743 10 4731 4728 4746 4749 10 4731 4728 4746 4752 10 4731 4728 4746 4755 10 4728 4746 4755 4758 10 4728 4746 4755 4761 10 4728 4746 4755 4764 10 4725 4722 4728 4731 10 4725 4722 4728 4734 10 4725 4722 4728 4746 10 4725 4722 4767 4770 3 4725 4722 4767 4773 3 4722 4728 4734 4737 10 4722 4728 4734 4740 10 4722 4728 4734 4743 10 4722 4728 4746 4749 10 4722 4728 4746 4752 10 4722 4767 4773 4776 2 4719 4716 4722 4725 3 4719 4716 4722 4728 3 4719 4716 4722 4767 3 4716 4722 4728 4731 10 4812 4809 4815 4818 1 4812 4809 -4815 4818 2 4809 4815 4821 4824 3 4797 4794 4800 4803 1 4797 4794 -4800 4803 2 4797 4794 4800 4806 1 4797 4794 -4800 4806 2 4791 4785 4779 4809 10 4791 4785 4794 4797 3 4791 4785 4794 4800 3 4788 4785 4779 4809 10 4788 4785 4794 4797 3 4788 4785 4794 4800 3 4785 4794 4800 4803 2 4785 4794 4800 4806 2 4782 4779 4785 4788 10 4782 4779 4785 4791 10 4782 4779 4785 4794 10 4782 4779 4809 4812 3 4782 4779 4809 4815 3 4779 4809 4815 4818 2 4776 4773 4779 4782 3 4776 4773 4779 4785 3 4776 4773 4779 4809 3 4773 4779 4785 4788 10 4773 4779 4785 4791 10 4863 4860 4866 4869 1 4863 4860 -4866 4869 2 4860 4866 4872 4875 3 4842 4836 4845 4848 9 4839 4836 4845 4848 9 4836 4845 4848 4851 9 4836 4845 4848 4854 9 4836 4845 4848 4857 9 4833 4827 4821 4860 10 4833 4827 4836 4839 10 4833 4827 4836 4842 10 4833 4827 4836 4845 10 4830 4827 4821 4860 10 4830 4827 4836 4839 10 4830 4827 4836 4842 10 4830 4827 4836 4845 10 4824 4821 4827 4830 10 4824 4821 4827 4833 10 4824 4821 4827 4836 10 4824 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2289 2290 2287 2288 2289 2288 2289 2289 0 2291 2292 2293 2294 2295 2296 2314 2292 2293 2294 2293 2294 2295 2296 2297 2298 2299 2314 2315 2316 2294 2295 2296 2314 2295 2296 2297 2298 2299 2300 2301 2302 2314 2315 2316 2317 2318 2296 2297 2298 2299 2314 2315 2316 2297 2298 2299 2300 2301 2302 2303 2304 2305 2314 2315 2316 2298 2299 2300 2301 2302 2314 2299 2300 2301 2302 2314 2300 2301 2302 2303 2304 2305 2306 2307 2314 2301 2302 2303 2304 2305 2302 2303 2304 2305 2303 2304 2305 2306 2307 2308 2311 2304 2305 2306 2307 2305 2306 2307 2306 2307 2308 2309 2310 2311 2312 2313 2307 2308 2311 2308 2309 2310 2311 2312 2313 2309 2310 2311 2312 2313 2310 2311 2311 2312 2313 2313 0 2315 2316 2317 2318 2319 2320 2324 2316 2317 2318 2317 2318 2319 2320 2321 2322 2323 2324 2325 2326 2318 2319 2320 2324 2319 2320 2321 2322 2323 2324 2325 2326 2327 2328 2320 2321 2322 2323 2324 2325 2326 2321 2322 2323 2324 2325 2326 2322 2323 2324 2323 2324 2324 2325 2326 2327 2328 2329 2330 2346 2326 2327 2328 2327 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2510 2511 2512 2507 2508 2509 2510 2511 2512 2508 2509 2510 2509 2510 2510 2511 2512 0 2513 2514 2515 2516 2517 2518 2536 2514 2515 2516 2515 2516 2517 2518 2519 2520 2521 2536 2537 2538 2516 2517 2518 2536 2517 2518 2519 2520 2521 2522 2535 2536 2537 2538 2539 2540 2518 2519 2520 2521 2536 2537 2538 2519 2520 2521 2522 2523 2524 2526 2533 2535 2536 2537 2538 2520 2521 2522 2535 2536 2521 2522 2535 2536 2522 2523 2524 2525 2526 2527 2531 2533 2534 2535 2536 2523 2524 2525 2526 2527 2533 2535 2524 2525 2526 2535 2525 2526 2527 2528 2529 2533 2535 2526 2527 2535 2527 2528 2529 2530 2531 2533 2534 2535 2528 2529 2530 2531 2532 2533 2535 2529 2530 2531 2535 2530 2531 2532 2533 2534 2535 2531 2532 2533 2532 2533 2534 2535 2533 2534 2535 2534 2535 2535 0 2537 2538 2539 2540 2541 2542 2548 2538 2539 2540 2539 2540 2541 2542 2543 2544 2545 2548 2549 2550 2540 2541 2542 2548 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550 2551 2552 2542 2543 2544 2545 2548 2549 2550 2543 2544 2545 2546 2547 2548 2549 2550 2544 2545 2546 2547 2548 2545 2546 2547 2548 2546 2547 2548 2547 0 2549 2550 2551 2552 2553 2554 2558 2550 2551 2552 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560 2552 2553 2554 2558 2553 2554 2555 2556 2557 2558 2559 2560 2561 2562 2554 2555 2556 2557 2558 2559 2560 2555 2556 2557 2558 2559 2560 2556 2557 2558 2557 2558 2558 2559 2560 2561 2562 2563 2564 2579 2560 2561 2562 2561 2562 2563 2564 2565 2566 2567 2579 2580 2581 2562 2563 2564 2579 2563 2564 2565 2566 2567 2568 2577 2579 2580 2581 2582 2583 2564 2565 2566 2567 2579 2580 2581 2565 2566 2567 2568 2569 2570 2575 2577 2578 2579 2580 2581 2566 2567 2568 2577 2579 2567 2568 2577 2579 2568 2569 2570 2571 2572 2575 2576 2577 2578 2579 2569 2570 2571 2572 2573 2575 2577 2578 2570 2571 2572 2577 2571 2572 2573 2574 2575 2576 2577 2572 2573 2575 2573 2574 2575 2576 2577 2578 2574 2575 2576 2577 2575 2576 2577 2578 2577 2578 2578 0 2580 2581 2582 2583 2584 2585 2601 2581 2582 2583 2582 2583 2584 2585 2586 2587 2588 2601 2602 2603 2583 2584 2585 2601 2584 2585 2586 2587 2588 2589 2590 2591 2601 2602 2603 2585 2586 2587 2588 2601 2602 2603 2586 2587 2588 2589 2590 2591 2592 2593 2594 2601 2602 2603 2587 2588 2589 2590 2591 2601 2588 2589 2590 2591 2601 2589 2590 2591 2592 2593 2594 2595 2596 2597 2601 2590 2591 2592 2593 2594 2591 2592 2593 2594 2592 2593 2594 2595 2596 2597 2598 2599 2600 2593 2594 2595 2596 2597 2594 2595 2596 2597 2595 2596 2597 2598 2599 2600 2596 2597 2598 2599 2600 2597 2598 2599 2600 2598 2599 2600 2599 2600 2600 0 2602 2603 2603 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) N3 H H H CT HP CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 H1 C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CC NB CR H5 NA H CW H4 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC C O N H H C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 H1 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 H1 C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 H1 C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC CT H1 H1 S CT H1 H1 H1 C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT H1 H1 OH HO C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC C O N H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N CT H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC C O N H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT HC CT HC HC HC CT HC HC HC C O N H CT H1 CT HC CT HC HC HC CT HC HC CT HC HC HC C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT H1 H1 N2 H CA N2 H H N2 H H C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 H1 C O N H CT H1 CT H1 CT HC HC HC OH HO C O N H CT H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CT H1 CT HC HC C O2 O2 C O N H CT H1 CT HC HC HC C O N H CT H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CT H1 CT HC HC CT HC HC CT HC HC CT HP HP N3 H H H C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E B E B E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E 3 E E B E E M E M E M E E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E 3 E E E S E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E E M E M E M E 3 E E B E S E B E B E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E S E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E B E B E E M E M E M E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M 3 E E 3 E E B E E M E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E 3 E E E S E M E M E M E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E B E B E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E 3 E E S 3 E E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B E E M E M E M E 3 E E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E 3 E E E 3 E E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E S E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B B E B E B S E S E S E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E B E B E E M E M E M E 3 E 3 E E E S E M E M 3 E E 3 E E B E E M E M E M E M E 3 E E B E B E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E E E M E M E M E 3 E E 3 E E 3 E E 3 E E 3 E E E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E 3 E E E 3 E E E M E M E M E 3 E 3 E E E 3 E E 3 E E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E B B E B E B E S E S E M E M E M E 3 E E 3 E E 3 E E B E B B E E B E E M E M E M E 3 E 3 E E E S E M E M E M E E M E M E M E 3 E 3 E E E S E M E M E M E 3 E E B B E B E S B E B E B E S E E M E M E M E 3 E E B E E M E M E M E 3 E E E M E M E M E 3 E E B B E B E B S E S E S E M E BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 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