NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
655044 | 6lr2 | cing | 1-original | 1 | unknown | unknown |
# Restraints file 1: leap.top %VERSION VERSION_STAMP = V0001.000 DATE = 11/28/19 18:27:45 %FLAG TITLE %FORMAT(20a4) default_name %FLAG POINTERS %FORMAT(10I8) 2252 14 1111 1169 2521 1573 5196 5083 0 0 12394 141 1169 1573 5083 65 150 240 32 0 0 0 0 0 0 0 0 0 24 0 0 %FLAG ATOM_NAME %FORMAT(20a4) N H1 H2 H3 CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O 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 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 HZ CE2 HE2 CD2 HD2 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12 HG13CD1 HD11HD12HD13C 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 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 OG HG C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22 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 HH11HH12 NH2 HH21HH22C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C 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 OE1 OE2 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C O N H CA HA CB HB2 HB3 OG HG 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 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 HA2 HA3 C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C 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 OG HG C O N H CA HA CB HB CG2 HG21HG22HG23OG1 HG1 C 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 OG HG 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 OE2 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 HG2 HG3 CD HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12 HD13CD2 HD21HD22HD23C 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 HH11HH12 NH2 HH21HH22C O N H CA HA CB HB1 HB2 HB3 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 CD1 HD1 NE1 HE1 CE2 CZ2 HZ2 CH2 HH2 CZ3 HZ3 CE3 HE3 CD2 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C 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 HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB CG1 HG11HG12 HG13CG2 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 OG HG C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA2 HA3 C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 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 OE1 NE2 HE21HE22C 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 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 HG2 HG3 SD CE HE1 HE2 HE3 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 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 HG2 HG3 CD HD2 HD3 NE HE CZ NH1 HH11HH12NH2 HH21HH22C 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 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 OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG OD1 OD2 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 HA2 HA3 C O N H CA HA CB HB2 HB3 OG HG C 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 HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA2 HA3 C O N H CA HA2 HA3 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 HD2 HD3 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 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 HB CG2 HG21HG22HG23CG1 HG12HG13CD1 HD11HD12HD13C 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 CE HE2 HE3 NZ HZ1 HZ2 HZ3 C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 OE2 C O N H CA HA CB HB2 HB3 OG HG C O N H CA HA CB HB2 HB3 CG HG CD1 HD11 HD12HD13CD2 HD21HD22HD23C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA 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 OE1 NE2 HE21HE22C 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 HB1 HB2 HB3 C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG ND1 HD1 CE1 HE1 NE2 CD2 HD2 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23 C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O N H CA HA CB HB2 HB3 CG OD1 ND2 HD21HD22C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA 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 ND2 HD21HD22C O N H CA HA CB HB2 HB3 CG OD1 OD2 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 CE HE2 HE3 NZ HZ1 HZ2 HZ3 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 CG1 HG11HG12HG13CG2 HG21HG22HG23C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB CG2 HG21HG22HG23 CG1 HG12HG13CD1 HD11HD12HD13C 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 OD1 OD2 C O N H CA HA2 HA3 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 CD OE1 OE2 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 OE1 OE2 C O N CD HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB CG1 HG11HG12HG13CG2 HG21HG22HG23C 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 HB2 HB3 CG HG2 HG3 CD OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C 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 OE1 NE2 HE21HE22C O N H CA HA CB HB2 HB3 CG HG CD1 HD11HD12HD13CD2 HD21HD22HD23C 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 HG2 HG3 CD OE1 OE2 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 HG CD1 HD11HD12HD13CD2 HD21HD22HD23C O OXT %FLAG CHARGE %FORMAT(5E16.8) 5.36282289E+00 2.99210166E+00 2.99210166E+00 2.99210166E+00 -1.82223000E-01 1.63089585E+00 1.63089585E+00 1.12304035E+01 -1.04268001E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01 1.53613989E+00 3.85766091E+00 6.41424960E-01 6.41424960E-01 -1.19283176E+01 7.79003325E+00 1.08841798E+01 -1.03484442E+01 -7.57501011E+00 4.95464337E+00 -4.53735270E-01 1.53613989E+00 3.85766091E+00 6.41424960E-01 6.41424960E-01 -1.19283176E+01 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10 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 7 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 10 5 1 2 5 14 1 5 13 5 6 1 2 3 7 3 10 10 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 10 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 10 3 10 10 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 10 10 3 7 7 12 3 7 7 7 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 3 10 10 10 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 10 3 10 10 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 3 10 10 3 10 10 3 4 4 1 2 2 2 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 5 5 13 1 2 5 5 11 5 11 5 11 5 11 5 5 6 1 2 3 7 7 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 10 10 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 7 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 10 10 3 10 10 3 10 10 3 4 4 1 2 2 2 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 5 5 13 1 2 5 5 11 5 11 5 11 5 11 5 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 10 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 10 10 3 10 10 3 10 10 3 4 4 1 2 2 2 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 3 7 7 3 10 10 3 10 10 3 7 5 6 1 2 3 7 3 10 10 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 5 5 11 5 11 5 11 5 11 5 11 5 6 1 2 3 7 3 10 10 10 5 6 1 2 3 7 3 10 10 5 1 2 5 14 1 5 13 5 6 1 2 3 7 3 10 10 5 1 2 5 14 1 5 13 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 5 6 1 2 2 5 6 1 3 7 7 3 10 10 3 10 10 3 7 5 6 1 2 3 7 3 10 10 5 5 13 1 2 5 5 11 5 11 5 11 5 11 5 5 6 1 2 3 7 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 3 10 10 3 10 10 3 4 4 1 2 2 2 5 6 1 2 3 7 3 10 10 3 10 10 3 10 10 3 4 4 1 2 2 2 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 3 10 10 10 5 6 1 2 3 7 3 7 7 8 9 5 6 1 2 3 7 3 10 10 3 10 10 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 10 10 5 6 6 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 3 7 7 3 10 10 3 10 10 3 7 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 7 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 3 10 10 5 6 1 2 2 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 1 2 3 7 3 10 10 5 5 13 1 2 5 5 11 5 11 5 11 5 11 5 5 6 1 2 3 7 3 10 10 3 10 10 5 6 6 5 6 1 2 3 7 3 10 10 3 10 10 3 7 7 1 2 5 1 2 2 1 2 2 5 6 1 2 3 7 3 10 10 3 10 3 10 10 10 3 10 10 10 5 6 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 9 6 5 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 3 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 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 10 8 4 7 3 6 4 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 16 7 15 9 8 3 2 1 7 5 4 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 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 11 7 7 4 3 2 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 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 13 7 15 6 5 10 8 7 3 2 1 3 2 1 1 7 3 10 4 13 7 11 6 5 6 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 11 7 7 4 3 2 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 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 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 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 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 12 7 10 5 4 5 3 2 1 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 9 5 4 7 4 3 8 3 6 5 2 1 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 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 12 7 12 5 4 10 8 4 6 3 5 3 3 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 13 7 11 6 5 6 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 11 7 7 4 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 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 13 7 15 6 5 10 8 7 3 2 1 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 11 7 7 4 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 11 6 5 8 4 3 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 7 4 7 4 3 7 3 10 4 12 7 12 5 4 8 6 4 4 2 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 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 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 13 7 10 6 5 8 3 2 4 3 2 1 1 7 3 10 4 11 7 7 4 3 2 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 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 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 11 7 7 4 3 2 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 12 7 12 5 4 11 7 4 7 3 8 7 4 6 3 4 3 2 1 1 7 3 7 4 7 4 3 7 3 10 4 11 7 7 4 3 2 1 7 3 10 4 10 7 6 3 2 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 7 4 7 4 3 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 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 10 5 4 9 5 4 6 5 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 13 7 11 6 5 6 4 3 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 16 7 15 9 8 3 2 1 7 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 13 7 12 6 5 10 5 4 9 5 4 6 5 4 3 2 1 1 7 3 10 4 13 7 11 6 5 6 4 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 10 3 14 11 6 5 8 5 4 7 4 3 6 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 13 7 11 6 5 8 4 3 4 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 10 7 6 3 2 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 2 1 1 7 3 10 4 12 7 12 5 4 8 6 4 4 2 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 12 7 10 5 4 5 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 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 10 5 4 5 3 2 1 1 7 3 10 4 12 7 8 5 4 3 1 1 7 3 10 4 12 7 10 5 4 5 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 10 5 4 9 5 4 6 5 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 13 7 11 6 5 8 4 3 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 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 8 5 4 3 1 1 7 3 7 4 7 4 3 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 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 13 7 11 6 5 6 4 3 2 1 1 10 3 14 11 6 5 8 5 4 7 4 3 6 3 7 3 10 4 13 7 11 6 5 8 4 3 4 3 2 1 1 7 3 10 4 16 7 12 9 8 3 2 1 4 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 13 7 11 6 5 8 4 3 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 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 15 6 5 10 8 7 3 2 1 3 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 13 7 11 6 5 6 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 11 7 15 6 5 10 8 7 3 2 1 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) GLY SER SER GLY SER SER GLY VAL ARG TYR PHE ILE MET LYS SER SER ASN LEU ARG ASN LEU GLU ILE SER GLN GLN LYS GLY ILE TRP SER THR THR PRO SER ASN GLU ARG LYS LEU ASN ARG ALA PHE TRP GLU SER SER ILE VAL TYR LEU VAL PHE SER VAL GLN GLY SER GLY HID PHE GLN GLY PHE SER ARG MET SER SER GLU ILE GLY ARG GLU LYS SER GLN ASP TRP GLY SER ALA GLY LEU GLY GLY VAL PHE LYS VAL GLU TRP ILE ARG LYS GLU SER LEU PRO PHE GLN PHE ALA HID HID LEU LEU ASN PRO TRP ASN ASP ASN LYS LYS VAL GLN ILE SER ARG ASP GLY GLN GLU LEU GLU PRO GLN VAL GLY GLU GLN LEU LEU GLN LEU TRP GLU ARG LEU %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 10 21 32 39 50 61 68 84 108 129 149 168 185 207 218 229 243 262 286 300 319 334 353 364 381 398 420 427 446 470 481 495 509 523 534 548 563 587 609 628 642 666 676 696 720 735 746 757 776 792 813 832 848 868 879 895 912 919 930 937 954 974 991 998 1018 1029 1053 1070 1081 1092 1107 1126 1133 1157 1172 1194 1205 1222 1234 1258 1265 1276 1286 1293 1312 1319 1326 1342 1362 1384 1400 1415 1439 1458 1482 1504 1519 1530 1549 1563 1583 1600 1620 1630 1647 1664 1683 1702 1716 1730 1754 1768 1780 1794 1816 1838 1854 1871 1890 1901 1925 1937 1944 1961 1976 1995 2010 2024 2041 2057 2064 2079 2096 2115 2134 2151 2170 2194 2209 2233 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 5.70000000E+02 4.90000000E+02 3.40000000E+02 3.17000000E+02 4.34000000E+02 3.67000000E+02 5.53000000E+02 3.40000000E+02 3.20000000E+02 3.40000000E+02 3.10000000E+02 4.34000000E+02 3.37000000E+02 3.40000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 4.34000000E+02 4.81000000E+02 3.40000000E+02 3.37000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.67000000E+02 4.69000000E+02 4.50000000E+02 4.69000000E+02 3.17000000E+02 3.10000000E+02 3.40000000E+02 3.10000000E+02 3.10000000E+02 3.40000000E+02 2.27000000E+02 2.27000000E+02 3.10000000E+02 3.40000000E+02 3.67000000E+02 3.17000000E+02 6.56000000E+02 3.17000000E+02 4.69000000E+02 4.69000000E+02 4.47000000E+02 4.34000000E+02 4.28000000E+02 3.67000000E+02 4.27000000E+02 5.46000000E+02 3.88000000E+02 3.17000000E+02 3.40000000E+02 3.20000000E+02 3.10000000E+02 3.37000000E+02 3.67000000E+02 4.10000000E+02 3.67000000E+02 4.88000000E+02 4.77000000E+02 4.22000000E+02 5.12000000E+02 3.17000000E+02 6.56000000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.22900000E+00 1.33500000E+00 1.09000000E+00 1.52200000E+00 1.01000000E+00 1.47100000E+00 9.60000000E-01 1.09000000E+00 1.41000000E+00 1.09000000E+00 1.52600000E+00 1.01000000E+00 1.44900000E+00 1.09000000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.01000000E+00 1.34000000E+00 1.09000000E+00 1.46300000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.08000000E+00 1.40000000E+00 1.36400000E+00 1.40900000E+00 1.51000000E+00 1.52600000E+00 1.09000000E+00 1.52600000E+00 1.52600000E+00 1.09000000E+00 1.81000000E+00 1.81000000E+00 1.52600000E+00 1.09000000E+00 1.47100000E+00 1.52200000E+00 1.25000000E+00 1.52200000E+00 1.40400000E+00 1.40000000E+00 1.41900000E+00 1.01000000E+00 1.38000000E+00 1.08000000E+00 1.38100000E+00 1.35200000E+00 1.45900000E+00 1.49500000E+00 1.09000000E+00 1.41000000E+00 1.52600000E+00 1.44900000E+00 1.08000000E+00 1.39400000E+00 1.08000000E+00 1.33500000E+00 1.34300000E+00 1.38500000E+00 1.37500000E+00 1.50400000E+00 1.25000000E+00 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 8.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 8.00000000E+01 7.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 6.30000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 3.50000000E+01 4.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 3.50000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 6.30000000E+01 8.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 4.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 6.20000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 3.50000000E+01 5.00000000E+01 5.00000000E+01 8.00000000E+01 3.50000000E+01 5.00000000E+01 8.00000000E+01 7.00000000E+01 6.30000000E+01 4.00000000E+01 8.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.50000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 5.00000000E+01 4.00000000E+01 5.00000000E+01 8.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 5.00000000E+01 5.00000000E+01 7.00000000E+01 7.00000000E+01 6.30000000E+01 6.30000000E+01 8.00000000E+01 7.00000000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 2.14501057E+00 2.09439600E+00 2.12755727E+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 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.06018753E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 2.06647072E+00 2.15024656E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 1.93906163E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 2.09439600E+00 1.97222290E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 1.91113635E+00 1.93906163E+00 2.09439600E+00 1.91113635E+00 1.91113635E+00 1.98967620E+00 1.91462701E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.72613137E+00 1.91113635E+00 1.91113635E+00 2.00189351E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.94080696E+00 2.09439600E+00 1.91113635E+00 2.10137732E+00 2.03505478E+00 1.93906163E+00 1.91113635E+00 2.19911580E+00 1.91113635E+00 2.04203610E+00 1.93906163E+00 1.93906163E+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 2.09439600E+00 1.85703112E+00 2.09439600E+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 1.91113635E+00 1.91113635E+00 1.91113635E+00 1.89368305E+00 1.91113635E+00 1.91113635E+00 2.12755727E+00 1.91113635E+00 1.91113635E+00 1.91113635E+00 2.05948940E+00 1.91113635E+00 1.91113635E+00 1.91462701E+00 2.09439600E+00 2.09439600E+00 2.04203610E+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 1.91113635E+00 2.09439600E+00 2.09439600E+00 1.97396823E+00 1.93906163E+00 2.19911580E+00 2.04203610E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E+00 2.50000000E+00 0.00000000E+00 1.80000000E+00 8.00000000E-01 0.00000000E+00 0.00000000E+00 2.70000000E-01 4.20000000E-01 1.55555556E-01 7.61000000E-01 5.30000000E-02 7.15000000E-01 9.80000000E-02 1.66666667E-01 2.00000000E-01 2.00000000E-01 4.00000000E-01 2.50000000E-01 0.00000000E+00 8.00000000E-01 8.00000000E-02 2.51000000E-01 2.79000000E-01 1.84000000E-01 2.10000000E-02 7.30000000E-01 1.19000000E-01 1.23100000E+00 9.20000000E-02 4.50000000E-01 1.58000000E+00 5.50000000E-01 4.90000000E-01 4.21000000E-01 1.74700000E+00 1.38000000E-01 1.60000000E-01 1.50000000E-01 1.53000000E-01 3.94000000E-01 1.61000000E+00 1.00000000E-02 2.40000000E+00 3.39000000E-01 5.80000000E-02 5.80000000E-01 2.61000000E-01 1.06600000E+00 1.29000000E+00 6.14000000E-01 8.50000000E-02 1.15500000E+00 1.17600000E+00 7.35000000E-01 2.00000000E-03 0.00000000E+00 0.00000000E+00 1.56000000E-01 0.00000000E+00 3.27000000E-01 1.27000000E-01 1.00000000E-01 4.00000000E-02 8.00000000E-03 1.86000000E-01 9.42000000E-01 2.18000000E-01 3.62500000E+00 8.58000000E-01 2.80000000E-02 5.60000000E-02 4.62000000E-01 5.72800000E+00 1.21000000E-01 4.59000000E-01 1.26000000E-01 1.40000000E-01 5.36000000E-01 5.99800000E+00 1.10000000E-02 6.79000000E-01 1.14500000E+00 2.56600000E+00 7.40000000E-02 6.80000000E-02 2.10000000E-02 3.09000000E-01 2.62000000E-01 8.50000000E-02 1.40000000E-02 2.65000000E-01 3.71000000E-01 9.08000000E-01 1.84800000E+00 2.86000000E-01 3.33333333E-01 4.40000000E-01 3.75000000E-01 6.15000000E-01 1.22000000E-01 2.42000000E-01 4.42000000E-01 4.01000000E-01 8.60000000E-02 3.91000000E-01 2.38000000E-01 1.51000000E-01 1.51000000E-01 9.80000000E-02 1.73000000E-01 9.06000000E-01 9.90000000E-02 1.99000000E-01 8.70000000E-02 3.69000000E-01 1.07000000E-01 2.95000000E-01 1.59000000E-01 1.29000000E-01 3.30000000E-02 6.68000000E-01 2.05000000E-01 1.02800000E+00 3.00000000E-03 1.28300000E+00 4.31000000E-01 5.70000000E-02 1.18000000E-01 8.57000000E-01 9.04000000E-01 3.46000000E-01 1.56000000E-01 7.02000000E-01 1.99000000E-01 8.56000000E-01 8.00000000E-03 9.90000000E-02 8.41000000E-01 2.83000000E-01 1.83000000E-01 5.43000000E-01 2.40000000E-02 1.64000000E-01 1.49000000E-01 2.88000000E-01 3.81000000E-01 4.00000000E-02 8.93000000E-01 1.01000000E-01 1.35300000E+00 1.81000000E-01 5.80000000E-01 6.00000000E-02 2.45300000E+00 7.00000000E-03 1.11700000E+00 5.05000000E-01 3.01300000E+00 8.71000000E-01 1.04300000E+00 5.94000000E-01 2.17000000E-01 1.25000000E-01 3.80000000E-01 1.88000000E-01 3.00000000E+00 3.50000000E+00 1.52500000E+00 6.52500000E+00 1.50000000E+00 1.67500000E+00 5.00000000E-02 2.06000000E-01 2.24200000E+00 4.85300000E+00 1.14100000E+00 1.02900000E+00 1.75000000E-01 2.84800000E+00 9.09000000E-01 1.88000000E+00 7.30000000E-02 3.00000000E-03 4.10000000E-01 2.47500000E+00 1.60000000E-02 1.37300000E+00 5.22000000E-01 3.14600000E+00 3.90000000E-02 7.67000000E-01 2.08000000E-01 2.20000000E-01 1.00000000E-02 1.02300000E+00 9.00000000E-02 1.06000000E-01 1.20000000E-02 4.41000000E-01 7.10000000E-01 3.00700000E+00 2.03000000E-01 2.00000000E+00 2.00000000E-01 2.50000000E-01 1.80000000E-01 5.00000000E+00 1.40000000E+00 2.32500000E+00 5.15000000E+00 3.79000000E-01 1.48000000E-01 4.31000000E-01 9.00000000E-02 8.27000000E-01 1.06300000E+00 5.73000000E-01 3.00000000E-02 4.66000000E-01 4.11000000E-01 3.10000000E-02 5.90000000E-02 5.71000000E-01 2.90000000E-02 3.99000000E-01 1.46000000E-01 7.65000000E-01 6.88000000E-01 4.41500000E+00 6.00000000E-02 8.32000000E-01 4.00000000E-03 2.52400000E+00 3.25000000E-01 4.43000000E+00 2.20000000E-02 1.05000000E+01 1.10000000E+00 1.00000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+00 2.00000000E+00 4.00000000E+00 1.00000000E+00 2.00000000E+00 3.00000000E+00 4.00000000E+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 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 3.14159400E+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 3.14159400E+00 -2.32128890E-01 -2.74016810E-01 -2.47836860E-01 -4.55531130E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+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 0.00000000E+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 -2.36666748E+00 2.53247383E+00 -0.00000000E+00 1.45560522E+00 -3.12239537E+00 3.04036486E+00 -1.20427770E-01 2.12930260E-01 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.13461268E+00 -5.75958900E-02 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 -5.06145700E-02 -3.70009960E-01 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 0.00000000E+00 3.07527146E+00 4.01425900E-02 1.74533000E-02 -6.68461390E-01 -6.63225400E-02 1.44862390E-01 1.39102801E+00 1.51669177E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.03687420E+00 2.70526150E-01 -8.02851800E-02 -2.93215440E-01 -3.13810334E+00 3.13635801E+00 -2.79252800E-02 8.02851800E-02 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 -3.12239537E+00 2.00189351E+00 3.07876212E+00 3.10494207E+00 3.12763136E+00 -2.95833435E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 -2.76809338E+00 -5.21853670E-01 3.00196760E+00 7.47001240E-01 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 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+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 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 3.14159400E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 -3.07527146E+00 -2.81347196E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 0.00000000E+00 0.00000000E+00 0.00000000E+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 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 8.82619071E+05 2.27577561E+03 9.24822270E+05 2.01619733E+04 8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 1.12780457E+04 5.74393458E+05 3.79876399E+05 6.20665997E+04 5.94667300E+01 6.78771368E+04 8.79040886E+02 6.01816484E+04 3.69471530E+04 3.25969625E+03 7.44975864E+05 1.40467023E+03 7.91544157E+05 1.45985502E+04 7.01803794E+05 4.71003287E+05 4.66922514E+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 8.96776989E+04 1.07193646E+02 9.71708117E+04 1.41077189E+03 8.61541883E+04 5.44261042E+04 4.98586848E+03 6.82786631E+04 0.00000000E+00 7.51607703E+03 7.91627154E+04 8.90987508E+01 8.59947003E+04 1.21014911E+03 7.62451550E+04 4.77908183E+04 4.33325458E+03 6.00750218E+04 0.00000000E+00 6.55825601E+03 5.71629601E+03 2.01562190E+06 5.97860700E+03 2.09861767E+06 4.93469320E+04 1.86068943E+06 1.32911052E+06 1.42791446E+05 1.61587928E+06 0.00000000E+00 2.02461849E+05 1.79647996E+05 4.19430400E+06 6.58473870E+04 6.63368273E+01 7.18621074E+04 9.55000044E+02 6.37148278E+04 3.93690817E+04 3.50301067E+03 4.96707306E+04 0.00000000E+00 5.34045360E+03 4.64559155E+03 1.50848032E+05 3.76169105E+03 5.46147253E+04 4.90239937E+01 5.98885646E+04 7.50063100E+02 5.30987710E+04 3.23283631E+04 2.82099197E+03 4.09427581E+04 0.00000000E+00 4.33325458E+03 3.76169105E+03 1.26338489E+05 3.03448006E+03 2.43828624E+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 6.53361429E+02 1.82891803E+01 5.99015525E+02 5.44372326E+01 5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 5.08951803E+01 5.55666448E+02 5.64885984E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 7.42992380E+00 9.40505980E+01 9.21192136E+01 1.43076527E+01 7.50714425E+02 1.79702257E+01 6.93079947E+02 5.79323581E+01 6.14502845E+02 6.29300710E+02 1.03606917E+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 1.36131731E+02 2.59456373E+00 1.26919150E+02 9.41257003E+00 1.12529845E+02 1.11805549E+02 1.76949863E+01 1.25287818E+02 0.00000000E+00 2.17257828E+01 1.26451907E+02 2.33864085E+00 1.18043746E+02 8.61880722E+00 1.04660679E+02 1.03580945E+02 1.63092814E+01 1.16187983E+02 0.00000000E+00 2.00642027E+01 1.85196588E+01 1.28923404E+03 3.87070358E+01 1.17824605E+03 1.11203892E+02 1.04466382E+03 1.10369829E+03 1.89165096E+02 1.21753341E+03 0.00000000E+00 2.25248294E+02 2.09772716E+02 2.04800000E+03 1.15327881E+02 2.01792524E+00 1.07908863E+02 7.65648470E+00 9.56748258E+01 9.40124296E+01 1.46638650E+01 1.05648788E+02 0.00000000E+00 1.81057616E+01 1.66953734E+01 1.92224012E+02 1.50233639E+01 1.05031585E+02 1.73473071E+00 9.85097219E+01 6.78541827E+00 8.73413012E+01 8.51921330E+01 1.31591746E+01 9.59185913E+01 0.00000000E+00 1.63092814E+01 1.50233639E+01 1.75916126E+02 1.34932874E+01 1.20953369E+01 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 12 15 3 12 18 3 0 3 5 0 6 5 0 9 5 48 51 7 39 42 8 39 45 8 33 36 10 27 30 12 81 84 7 72 75 8 72 78 8 66 69 10 60 63 12 99 102 10 99 105 10 93 96 12 135 138 7 126 129 8 126 132 8 120 123 10 114 117 12 168 171 7 159 162 8 159 165 8 153 156 10 147 150 12 186 189 10 186 192 10 180 183 12 231 234 14 231 237 14 231 240 14 219 222 14 219 225 14 219 228 14 213 216 15 207 210 10 201 204 12 306 309 18 306 312 18 297 300 18 297 303 18 288 291 18 279 282 20 279 285 20 270 273 22 270 276 22 261 264 22 261 267 22 255 258 10 249 252 12 372 375 25 366 369 25 360 363 7 351 354 25 345 348 25 333 336 14 333 339 14 327 330 10 321 324 12 432 435 25 426 429 25 420 423 25 414 417 25 408 411 25 396 399 14 396 402 14 390 393 10 384 387 12 483 486 14 483 489 14 483 492 14 474 477 31 474 480 31 462 465 14 462 468 14 462 471 14 456 459 15 450 453 10 444 447 12 534 537 34 534 540 34 534 543 34 522 525 8 522 528 8 513 516 31 513 519 31 507 510 10 501 504 12 600 603 5 600 606 5 600 609 5 591 594 38 591 597 38 582 585 22 582 588 22 573 576 22 573 579 22 564 567 22 564 570 22 558 561 10 552 555 12 639 642 7 630 633 8 630 636 8 624 627 10 618 621 12 672 675 7 663 666 8 663 669 8 657 660 10 651 654 12 711 714 12 711 717 12 696 699 31 696 702 31 690 693 10 684 687 12 765 768 14 765 771 14 765 774 14 753 756 14 753 759 14 753 762 14 747 750 15 738 741 31 738 744 31 732 735 10 726 729 12 840 843 18 840 846 18 831 834 18 831 837 18 822 825 18 813 816 20 813 819 20 804 807 22 804 810 22 795 798 22 795 801 22 789 792 10 783 786 12 882 885 12 882 888 12 867 870 31 867 873 31 861 864 10 855 858 12 936 939 14 936 942 14 936 945 14 924 927 14 924 930 14 924 933 14 918 921 15 909 912 31 909 915 31 903 906 10 897 900 12 975 978 31 975 981 31 966 969 31 966 972 31 960 963 10 954 957 12 1038 1041 14 1038 1044 14 1038 1047 14 1029 1032 31 1029 1035 31 1017 1020 14 1017 1023 14 1017 1026 14 1011 1014 15 1005 1008 10 999 1002 12 1077 1080 7 1068 1071 8 1068 1074 8 1062 1065 10 1056 1059 12 1125 1128 12 1125 1131 12 1110 1113 31 1110 1116 31 1101 1104 31 1101 1107 31 1095 1098 10 1089 1092 12 1176 1179 12 1176 1182 12 1161 1164 31 1161 1167 31 1152 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6726 6723 6729 25 6726 6723 6732 25 6720 6717 6723 27 6720 6717 6735 27 6717 6723 6726 29 6717 6723 6729 29 6717 6723 6732 29 6717 6735 6738 29 6717 6735 6741 29 6717 6735 6744 29 6714 6708 6717 70 6711 6708 6714 66 6711 6708 6717 70 6708 6717 6720 69 6705 6702 6708 16 6705 6702 6747 17 6702 6708 6711 80 6702 6708 6714 80 6699 6696 6702 20 6696 6702 6705 21 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 24 21 27 1 21 27 33 3 12 21 24 6 12 21 27 7 0 12 21 11 57 54 60 1 54 60 66 3 39 33 54 14 33 39 48 19 33 54 57 6 33 54 60 7 27 33 39 22 27 33 54 23 90 87 93 1 87 93 99 3 72 66 87 14 66 72 81 19 66 87 90 6 66 87 93 7 60 66 72 22 60 66 87 23 111 108 114 1 108 114 120 3 99 108 111 6 99 108 114 7 93 99 108 23 144 141 147 1 141 147 153 3 126 120 141 14 120 126 135 19 120 141 144 6 120 141 147 7 114 120 126 22 114 120 141 23 177 174 180 1 174 180 186 3 159 153 174 14 153 159 168 19 153 174 177 6 153 174 180 7 147 153 159 22 147 153 174 23 198 195 201 1 195 201 207 3 186 195 198 6 186 195 201 7 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1119 1125 90 1101 1095 1134 14 1101 1110 1119 97 1095 1101 1110 81 1095 1134 1137 6 1095 1134 1140 7 1089 1095 1101 22 1089 1095 1134 23 1188 1185 1191 1 1185 1191 1197 3 1173 1170 1176 1 1161 1170 1173 89 1161 1170 1176 90 1152 1146 1185 14 1152 1161 1170 97 1146 1152 1161 81 1146 1185 1188 6 1146 1185 1191 7 1140 1146 1152 22 1140 1146 1185 23 1254 1251 1257 1 1251 1257 1263 3 1221 1230 1239 86 1212 1221 1230 46 1203 1197 1251 45 1203 1212 1221 46 1197 1203 1212 49 1197 1251 1254 6 1197 1251 1257 7 1191 1197 1203 50 1191 1197 1251 23 1275 1272 1278 1 1272 1278 1284 3 1263 1272 1275 6 1263 1272 1278 7 1257 1263 1272 23 1332 1329 1335 1 1329 1335 1341 3 1296 1290 1308 68 1290 1284 1329 28 1290 1308 1317 71 1284 1290 1296 32 1284 1290 1308 72 1284 1329 1332 6 1284 1329 1335 7 1278 1284 1290 33 1278 1284 1329 23 1404 1401 1407 1 1401 1407 1413 3 1386 1392 1398 99 1380 1386 1392 57 1374 1371 1398 100 1374 1380 1386 57 1371 1374 1380 102 1371 1398 1392 103 1365 1371 1374 105 1365 1371 1398 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32 2274 2280 2298 72 2274 2319 2322 6 2274 2319 2325 7 2268 2274 2280 33 2268 2274 2319 23 2370 2367 2373 1 2367 2373 2379 3 2343 2337 2355 26 2337 2331 2367 28 2331 2337 2343 32 2331 2337 2355 32 2331 2367 2370 6 2331 2367 2373 7 2325 2331 2337 33 2325 2331 2367 23 2433 2430 2436 1 2430 2436 2442 3 2412 2409 2418 52 2409 2418 2424 55 2403 2409 2412 52 2403 2409 2418 56 2397 2394 2424 57 2397 2403 2409 55 2394 2397 2403 57 2394 2424 2418 57 2385 2379 2430 59 2385 2394 2397 60 2385 2394 2424 60 2379 2385 2394 63 2379 2430 2433 6 2379 2430 2436 7 2373 2379 2385 64 2373 2379 2430 23 2490 2487 2493 1 2487 2493 2499 3 2463 2457 2475 26 2448 2442 2487 14 2448 2457 2463 68 2448 2457 2475 68 2442 2448 2457 92 2442 2487 2490 6 2442 2487 2493 7 2436 2442 2448 22 2436 2442 2487 23 2538 2535 2541 1 2535 2541 2547 3 2511 2505 2523 26 2505 2499 2535 28 2499 2505 2511 32 2499 2505 2523 32 2499 2535 2538 6 2499 2535 2541 7 2493 2499 2505 33 2493 2499 2535 23 2598 2595 2601 1 2595 2601 2607 3 2577 2583 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5349 5358 5364 90 5343 5349 5358 91 5343 5373 5376 6 5343 5373 5379 7 5337 5343 5349 22 5337 5343 5373 23 5442 5439 5445 1 5439 5445 5451 3 5409 5418 5427 86 5400 5409 5418 46 5391 5385 5439 45 5391 5400 5409 46 5385 5391 5400 49 5385 5439 5442 6 5385 5439 5445 7 5379 5385 5391 50 5379 5385 5439 23 5508 5505 5511 1 5505 5511 5517 3 5475 5484 5493 86 5466 5475 5484 46 5457 5451 5505 45 5457 5466 5475 46 5451 5457 5466 49 5451 5505 5508 6 5451 5505 5511 7 5445 5451 5457 50 5445 5451 5505 23 5556 5553 5559 1 5553 5559 5565 3 5529 5523 5541 26 5523 5517 5553 28 5517 5523 5529 32 5517 5523 5541 32 5517 5553 5556 6 5517 5553 5559 7 5511 5517 5523 33 5511 5517 5553 23 5607 5604 5610 1 5604 5610 5616 3 5592 5589 5595 1 5580 5589 5592 89 5580 5589 5595 90 5571 5565 5604 14 5571 5580 5589 97 5565 5571 5580 81 5565 5604 5607 6 5565 5604 5610 7 5559 5565 5571 22 5559 5565 5604 23 5664 5661 5667 1 5661 5667 5673 3 5628 5622 5640 68 5622 5616 5661 28 5622 5640 5649 71 5616 5622 5628 32 5616 5622 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5910 5916 93 5901 5910 5913 95 5901 5910 5916 95 5892 5886 5919 14 5892 5901 5910 96 5886 5892 5901 81 5886 5919 5922 6 5886 5919 5925 7 5880 5886 5892 22 5880 5886 5919 23 5979 5976 5982 1 5976 5982 5988 3 5952 5946 5964 26 5937 5931 5976 14 5937 5946 5952 68 5937 5946 5964 68 5931 5937 5946 92 5931 5976 5979 6 5931 5976 5982 7 5925 5931 5937 22 5925 5931 5976 23 6024 6021 6027 1 6021 6027 6030 125 6021 6027 6057 3 6015 6012 6018 93 6003 6012 6015 95 6003 6012 6018 95 5994 5988 6021 14 5994 6003 6012 96 5988 5994 6003 81 5988 6021 6024 6 5988 6021 6027 7 5982 5988 5994 22 5982 5988 6021 23 6066 6063 6069 1 6063 6069 6075 3 6057 6063 6066 6 6057 6063 6069 7 6048 6057 6063 59 6039 6048 6057 127 6030 6027 6057 129 6030 6039 6048 130 6027 6030 6039 132 6027 6057 6048 64 6027 6057 6063 23 6117 6114 6120 1 6114 6120 6126 3 6102 6099 6105 1 6090 6099 6102 89 6090 6099 6105 90 6081 6075 6114 14 6081 6090 6099 97 6075 6081 6090 81 6075 6114 6117 6 6075 6114 6120 7 6069 6075 6081 22 6069 6075 6114 23 6165 6162 6168 1 6162 6168 6174 3 6138 6132 6150 26 6132 6126 6162 28 6126 6132 6138 32 6126 6132 6150 32 6126 6162 6165 6 6126 6162 6168 7 6120 6126 6132 33 6120 6126 6162 23 6186 6183 6189 1 6183 6189 6195 3 6174 6183 6186 6 6174 6183 6189 7 6168 6174 6183 23 6231 6228 6234 1 6228 6234 6240 3 6222 6219 6225 93 6210 6219 6222 95 6210 6219 6225 95 6201 6195 6228 14 6201 6210 6219 96 6195 6201 6210 81 6195 6228 6231 6 6195 6228 6234 7 6189 6195 6201 22 6189 6195 6228 23 6282 6279 6285 1 6279 6285 6291 3 6267 6264 6270 1 6255 6264 6267 89 6255 6264 6270 90 6246 6240 6279 14 6246 6255 6264 97 6240 6246 6255 81 6240 6279 6282 6 6240 6279 6285 7 6234 6240 6246 22 6234 6240 6279 23 6339 6336 6342 1 6336 6342 6348 3 6312 6306 6324 26 6297 6291 6336 14 6297 6306 6312 68 6297 6306 6324 68 6291 6297 6306 92 6291 6336 6339 6 6291 6336 6342 7 6285 6291 6297 22 6285 6291 6336 23 6396 6393 6399 1 6393 6399 6405 3 6369 6363 6381 26 6354 6348 6393 14 6354 6363 6369 68 6354 6363 6381 68 6348 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6591 6585 6618 14 6591 6600 6609 96 6585 6591 6600 81 6585 6618 6621 6 6585 6618 6624 7 6579 6585 6591 22 6579 6585 6618 23 6693 6690 6696 1 6690 6696 6702 3 6672 6669 6681 35 6663 6669 6672 35 6663 6669 6681 35 6654 6663 6669 40 6645 6654 6663 44 6636 6630 6690 45 6636 6645 6654 46 6630 6636 6645 49 6630 6690 6693 6 6630 6690 6696 7 6624 6630 6636 50 6624 6630 6690 23 6750 6747 6753 149 6723 6717 6735 26 6708 6702 6747 14 6708 6717 6723 68 6708 6717 6735 68 6702 6708 6717 92 6702 6747 6750 150 6702 6747 6753 150 6696 6702 6708 22 6696 6702 6747 23 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 24 21 27 30 1 24 21 -27 30 2 21 27 33 36 3 18 12 21 24 3 18 12 21 27 3 15 12 21 24 3 15 12 21 27 3 12 21 27 30 2 9 0 12 15 10 9 0 12 18 10 9 0 12 21 10 6 0 12 15 10 6 0 12 18 10 6 0 12 21 10 3 0 12 15 10 3 0 12 18 10 3 0 12 21 10 57 54 60 63 1 57 54 -60 63 2 54 60 66 69 3 45 39 33 54 10 45 39 48 51 15 42 39 33 54 10 42 39 48 51 15 36 33 39 42 10 36 33 39 45 10 36 33 39 48 19 36 33 -39 48 20 36 33 54 57 21 36 33 -54 57 3 36 33 -54 57 22 36 33 54 60 3 33 39 48 51 23 33 39 -48 51 24 33 39 -48 51 25 33 39 -48 51 26 33 54 60 63 2 30 27 33 36 3 30 27 33 39 3 30 27 33 54 3 27 33 39 42 10 27 33 39 45 10 90 87 93 96 1 90 87 -93 96 2 87 93 99 102 3 87 93 99 105 3 78 72 66 87 10 78 72 81 84 15 75 72 66 87 10 75 72 81 84 15 69 66 72 75 10 69 66 72 78 10 69 66 72 81 19 69 66 -72 81 20 69 66 87 90 21 69 66 -87 90 3 69 66 -87 90 22 69 66 87 93 3 66 72 81 84 23 66 72 -81 84 24 66 72 -81 84 25 66 72 -81 84 26 66 87 93 96 2 63 60 66 69 3 63 60 66 72 3 63 60 66 87 3 60 66 72 75 10 60 66 72 78 10 111 108 114 117 1 111 108 -114 117 2 108 114 120 123 3 105 99 108 111 21 105 99 -108 111 3 105 99 -108 111 22 105 99 108 114 3 102 99 108 111 21 102 99 -108 111 3 102 99 -108 111 22 102 99 108 114 3 99 108 114 117 2 96 93 99 102 3 96 93 99 105 3 96 93 99 108 3 144 141 147 150 1 144 141 -147 150 2 141 147 153 156 3 132 126 120 141 10 132 126 135 138 15 129 126 120 141 10 129 126 135 138 15 123 120 126 129 10 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2065 2066 2061 2062 2063 2064 2062 2063 2064 2063 2064 2065 2066 2067 2068 2077 2064 2065 2066 2065 2066 2067 2068 2069 2070 2071 2077 2078 2079 2066 2067 2068 2077 2067 2068 2069 2070 2071 2072 2073 2074 2077 2078 2079 2080 2081 2068 2069 2070 2071 2077 2078 2079 2069 2070 2071 2072 2073 2074 2075 2076 2077 2078 2079 2070 2071 2072 2073 2074 2077 2071 2072 2073 2074 2077 2072 2073 2074 2075 2076 2077 2073 2074 2075 2076 2074 2075 2076 2075 2076 2076 0 2078 2079 2080 2081 2082 2083 2094 2079 2080 2081 2080 2081 2082 2083 2084 2085 2086 2094 2095 2096 2081 2082 2083 2094 2082 2083 2084 2085 2086 2087 2088 2089 2094 2095 2096 2097 2098 2083 2084 2085 2086 2094 2095 2096 2084 2085 2086 2087 2088 2089 2090 2091 2094 2095 2096 2085 2086 2087 2088 2089 2094 2086 2087 2088 2089 2094 2087 2088 2089 2090 2091 2092 2093 2094 2088 2089 2090 2091 2089 2090 2091 2090 2091 2092 2093 2091 2092 2093 2092 2093 2093 0 2095 2096 2097 2098 2099 2100 2113 2096 2097 2098 2097 2098 2099 2100 2101 2102 2103 2113 2114 2115 2098 2099 2100 2113 2099 2100 2101 2102 2103 2104 2105 2109 2113 2114 2115 2116 2117 2100 2101 2102 2103 2113 2114 2115 2101 2102 2103 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2114 2115 2102 2103 2104 2105 2109 2113 2103 2104 2105 2109 2113 2104 2105 2106 2107 2108 2109 2110 2111 2112 2113 2105 2106 2107 2108 2109 2110 2111 2112 2106 2107 2108 2109 2110 2111 2112 2107 2108 2109 2108 2109 2109 2110 2111 2112 2111 2112 2112 0 2114 2115 2116 2117 2118 2119 2132 2115 2116 2117 2116 2117 2118 2119 2120 2121 2122 2132 2133 2134 2117 2118 2119 2132 2118 2119 2120 2121 2122 2123 2124 2128 2132 2133 2134 2135 2136 2119 2120 2121 2122 2132 2133 2134 2120 2121 2122 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2133 2134 2121 2122 2123 2124 2128 2132 2122 2123 2124 2128 2132 2123 2124 2125 2126 2127 2128 2129 2130 2131 2132 2124 2125 2126 2127 2128 2129 2130 2131 2125 2126 2127 2128 2129 2130 2131 2126 2127 2128 2127 2128 2128 2129 2130 2131 2130 2131 2131 0 2133 2134 2135 2136 2137 2138 2149 2134 2135 2136 2135 2136 2137 2138 2139 2140 2141 2149 2150 2151 2136 2137 2138 2149 2137 2138 2139 2140 2141 2142 2143 2144 2149 2150 2151 2152 2153 2138 2139 2140 2141 2149 2150 2151 2139 2140 2141 2142 2143 2144 2145 2146 2149 2150 2151 2140 2141 2142 2143 2144 2149 2141 2142 2143 2144 2149 2142 2143 2144 2145 2146 2147 2148 2149 2143 2144 2145 2146 2144 2145 2146 2145 2146 2147 2148 2146 2147 2148 2147 2148 2148 0 2150 2151 2152 2153 2154 2155 2168 2151 2152 2153 2152 2153 2154 2155 2156 2157 2158 2168 2169 2170 2153 2154 2155 2168 2154 2155 2156 2157 2158 2159 2160 2164 2168 2169 2170 2171 2172 2155 2156 2157 2158 2168 2169 2170 2156 2157 2158 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2169 2170 2157 2158 2159 2160 2164 2168 2158 2159 2160 2164 2168 2159 2160 2161 2162 2163 2164 2165 2166 2167 2168 2160 2161 2162 2163 2164 2165 2166 2167 2161 2162 2163 2164 2165 2166 2167 2162 2163 2164 2163 2164 2164 2165 2166 2167 2166 2167 2167 0 2169 2170 2171 2172 2173 2174 2192 2170 2171 2172 2171 2172 2173 2174 2175 2176 2177 2192 2193 2194 2172 2173 2174 2192 2173 2174 2175 2176 2177 2178 2191 2192 2193 2194 2195 2196 2174 2175 2176 2177 2192 2193 2194 2175 2176 2177 2178 2179 2180 2182 2189 2191 2192 2193 2194 2176 2177 2178 2191 2192 2177 2178 2191 2192 2178 2179 2180 2181 2182 2183 2187 2189 2190 2191 2192 2179 2180 2181 2182 2183 2189 2191 2180 2181 2182 2191 2181 2182 2183 2184 2185 2189 2191 2182 2183 2191 2183 2184 2185 2186 2187 2189 2190 2191 2184 2185 2186 2187 2188 2189 2191 2185 2186 2187 2191 2186 2187 2188 2189 2190 2191 2187 2188 2189 2188 2189 2190 2191 2189 2190 2191 2190 2191 2191 0 2193 2194 2195 2196 2197 2198 2207 2194 2195 2196 2195 2196 2197 2198 2199 2200 2201 2207 2208 2209 2196 2197 2198 2207 2197 2198 2199 2200 2201 2202 2203 2204 2207 2208 2209 2210 2211 2198 2199 2200 2201 2207 2208 2209 2199 2200 2201 2202 2203 2204 2205 2206 2207 2208 2209 2200 2201 2202 2203 2204 2207 2201 2202 2203 2204 2207 2202 2203 2204 2205 2206 2207 2203 2204 2205 2206 2204 2205 2206 2205 2206 2206 0 2208 2209 2210 2211 2212 2213 2231 2209 2210 2211 2210 2211 2212 2213 2214 2215 2216 2231 2232 2233 2211 2212 2213 2231 2212 2213 2214 2215 2216 2217 2218 2219 2231 2232 2233 2234 2235 2213 2214 2215 2216 2231 2232 2233 2214 2215 2216 2217 2218 2219 2220 2221 2222 2231 2232 2233 2215 2216 2217 2218 2219 2231 2216 2217 2218 2219 2231 2217 2218 2219 2220 2221 2222 2223 2224 2231 2218 2219 2220 2221 2222 2219 2220 2221 2222 2220 2221 2222 2223 2224 2225 2228 2221 2222 2223 2224 2222 2223 2224 2223 2224 2225 2226 2227 2228 2229 2230 2224 2225 2228 2225 2226 2227 2228 2229 2230 2226 2227 2228 2229 2230 2227 2228 2228 2229 2230 2230 0 2232 2233 2234 2235 2236 2237 2250 2233 2234 2235 2234 2235 2236 2237 2238 2239 2240 2250 2251 2252 2235 2236 2237 2250 2236 2237 2238 2239 2240 2241 2242 2246 2250 2251 2252 2237 2238 2239 2240 2250 2251 2252 2238 2239 2240 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2251 2252 2239 2240 2241 2242 2246 2250 2240 2241 2242 2246 2250 2241 2242 2243 2244 2245 2246 2247 2248 2249 2250 2242 2243 2244 2245 2246 2247 2248 2249 2243 2244 2245 2246 2247 2248 2249 2244 2245 2246 2245 2246 2246 2247 2248 2249 2248 2249 2249 0 2251 2252 2252 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 CX HP HP C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 H1 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N H CX H1 3C H1 CT HC HC HC OH HO C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA C OH HO CA HA CA HA C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 H1 C O N H CX H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 H1 C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC 2C H1 H1 S CT H1 H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 H1 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 CT HC HC HC C O N H CX H1 H1 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX H1 H1 C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 CT HC HC CA CA HA CA HA CA HA CA HA CA HA C O N H CX H1 CT HC HC HC C O N H CX H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CX H1 CT HC HC CC NA H CR H5 NB CV H4 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC C O N H H C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC C O N H H C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC C O N H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 C8 HC HC C8 HC HC C8 HC HC C8 HP HP N3 H H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC 2C HC HC CT HC HC HC C O N H CX H1 2C H1 H1 OH HO C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC CO O2 O2 C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N CT H1 H1 CT HC HC CT HC HC CX H1 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 H1 C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 2C HC HC 2C HC HC C O N H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O N H CX H1 CT HC HC C* CW H4 NA H CN CA HA CA HA CA HA CA HA CB C O N H CX H1 2C HC HC 2C HC HC CO O2 O2 C O N H CX H1 C8 HC HC C8 HC HC C8 H1 H1 N2 H CA N2 H H N2 H H C O N H CX H1 2C HC HC 3C HC CT HC HC HC CT HC HC HC C O2 O2 %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA M E M E 3 E E S E M E M E M E 3 E E S E M E M E M E E M E M E M E 3 E E S E M E M E M E 3 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 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 B S E S 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 3 E E E 3 E E 3 E 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 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 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 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 3 E 3 E E 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 3 E 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 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 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 S B E B E B E S E E M E M E M E 3 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 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 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 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 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 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 B B E B E B E S 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 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 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 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 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 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 S 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 B E B E E M E M E M E E M E M E M E 3 E E S E M E M E M E E M E M E M E 3 E E B S E S E S B 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 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 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 3 E E S 3 E E E M E M E M E 3 E E S 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 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 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 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 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 E M E M E M E 3 E E S 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 3 E 3 E E E 3 E E E M E M E M 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 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 3 E 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 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 3 E 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 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 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 3 E E 3 E E B E E M 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 B B E B E B E S E S E M E M E M E 3 E E E M E M E M E 3 E E B S E S E S B E M E M E M E 3 E E B S E S E S 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 E B E B E 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 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 B E E M E M E M E 3 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 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 3 E 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 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 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 E E M E M E M 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 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 E M E M 3 E E 3 E E B E E M 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 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 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 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 3 E E E 3 E 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 3 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 BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA 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